# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_SJG-VPS-NTS-CYS-4
_database_code_depnum_ccdc_archive 'CCDC 1408685'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H27 N O5 S'
_chemical_formula_moiety         'C27 H27 N O5 S'
_chemical_formula_weight         477.57
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.687(13)
_cell_length_b                   10.731(8)
_cell_length_c                   12.624(12)
_cell_angle_alpha                99.142(9)
_cell_angle_beta                 109.67(4)
_cell_angle_gamma                102.46(2)
_cell_volume                     1168(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1251
_cell_measurement_theta_min      7.00
_cell_measurement_theta_max      68.70
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504.00
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_T_max  0.732

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            8748
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3835
_reflns_number_gt                2759
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1549
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3834
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0741P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34278(8) 0.85509(7) 0.21843(6) 0.0177(3) Uani 1.0 2 d . . .
O2 O 0.3211(3) 0.9392(2) 0.14064(16) 0.0229(5) Uani 1.0 2 d . . .
O3 O 0.5563(2) 0.7597(2) 0.64934(16) 0.0189(5) Uani 1.0 2 d . . .
O4 O 0.6572(3) 0.6029(2) 0.26072(16) 0.0223(5) Uani 1.0 2 d . . .
O5 O 0.2687(2) 0.8553(2) 0.29943(16) 0.0217(5) Uani 1.0 2 d . . .
O6 O 0.6541(3) 0.6585(3) 0.53462(18) 0.0276(6) Uani 1.0 2 d . . .
N8 N 0.5283(3) 0.8959(3) 0.29740(19) 0.0175(6) Uani 1.0 2 d . . .
C1 C 0.1467(4) 0.2940(4) -0.0705(3) 0.0294(8) Uani 1.0 2 d . . .
C2 C 0.1969(4) 0.4326(4) 0.0038(3) 0.0244(7) Uani 1.0 2 d . . .
C3 C 0.1492(4) 0.4643(3) 0.0939(3) 0.0222(7) Uani 1.0 2 d . . .
C4 C 0.1956(4) 0.5921(4) 0.1612(3) 0.0219(7) Uani 1.0 2 d . . .
C5 C 0.2895(4) 0.6907(3) 0.1363(3) 0.0202(7) Uani 1.0 2 d . . .
C6 C 0.3396(4) 0.6613(4) 0.0466(3) 0.0221(7) Uani 1.0 2 d . . .
C7 C 0.2946(4) 0.5332(4) -0.0181(3) 0.0253(8) Uani 1.0 2 d . . .
C8 C 0.9295(4) 0.5352(3) 0.3403(3) 0.0204(7) Uani 1.0 2 d . . .
C9 C 1.0655(4) 0.5029(4) 0.3815(3) 0.0225(7) Uani 1.0 2 d . . .
C10 C 1.1946(4) 0.5954(4) 0.4696(3) 0.0224(7) Uani 1.0 2 d . . .
C11 C 1.1837(4) 0.7175(4) 0.5157(3) 0.0236(7) Uani 1.0 2 d . . .
C12 C 1.0478(4) 0.7494(3) 0.4759(3) 0.0205(7) Uani 1.0 2 d . . .
C13 C 0.9181(4) 0.6579(3) 0.3867(3) 0.0198(7) Uani 1.0 2 d . . .
C14 C 0.7670(4) 0.6847(3) 0.3395(3) 0.0181(7) Uani 1.0 2 d . . .
C15 C 0.7487(3) 0.8191(3) 0.3859(3) 0.0158(7) Uani 1.0 2 d . . .
C16 C 0.7778(4) 0.9102(3) 0.3107(3) 0.0176(7) Uani 1.0 2 d . . .
C17 C 0.9092(3) 0.9567(3) 0.2900(3) 0.0185(7) Uani 1.0 2 d . . .
C18 C 0.9077(4) 1.0360(3) 0.2122(3) 0.0206(7) Uani 1.0 2 d . . .
C19 C 0.7733(4) 1.0660(4) 0.1562(3) 0.0260(8) Uani 1.0 2 d . . .
C20 C 0.6416(4) 1.0227(4) 0.1770(3) 0.0239(7) Uani 1.0 2 d . . .
C21 C 0.6442(3) 0.9447(3) 0.2551(3) 0.0169(7) Uani 1.0 2 d . . .
C22 C 1.0486(4) 1.0879(4) 0.1878(3) 0.0318(8) Uani 1.0 2 d . . .
C23 C 0.5816(3) 0.8071(3) 0.3750(3) 0.0175(7) Uani 1.0 2 d . . .
C24 C 0.5678(4) 0.8461(3) 0.4916(3) 0.0190(7) Uani 1.0 2 d . . .
C25 C 0.5987(3) 0.7445(3) 0.5585(3) 0.0179(7) Uani 1.0 2 d . . .
C26 C 0.5755(4) 0.6619(3) 0.7176(3) 0.0217(7) Uani 1.0 2 d . . .
C27 C 0.5320(4) 0.7051(4) 0.8192(3) 0.0253(8) Uani 1.0 2 d . . .
H1A H 0.2356 0.2709 -0.0789 0.0353 Uiso 1.0 2 calc R . .
H1B H 0.0714 0.2880 -0.1473 0.0353 Uiso 1.0 2 calc R . .
H1C H 0.1003 0.2329 -0.0336 0.0353 Uiso 1.0 2 calc R . .
H3 H 0.0834 0.3969 0.1098 0.0266 Uiso 1.0 2 calc R . .
H4 H 0.1636 0.6122 0.2236 0.0263 Uiso 1.0 2 calc R . .
H6 H 0.4043 0.7291 0.0303 0.0265 Uiso 1.0 2 calc R . .
H7 H 0.3302 0.5126 -0.0784 0.0303 Uiso 1.0 2 calc R . .
H8 H 0.8427 0.4729 0.2796 0.0244 Uiso 1.0 2 calc R . .
H9 H 1.0712 0.4185 0.3502 0.0270 Uiso 1.0 2 calc R . .
H10 H 1.2889 0.5748 0.4974 0.0268 Uiso 1.0 2 calc R . .
H11 H 1.2710 0.7800 0.5757 0.0283 Uiso 1.0 2 calc R . .
H12 H 1.0420 0.8332 0.5087 0.0246 Uiso 1.0 2 calc R . .
H15 H 0.8215 0.8583 0.4686 0.0190 Uiso 1.0 2 calc R . .
H17 H 0.9998 0.9345 0.3286 0.0222 Uiso 1.0 2 calc R . .
H19 H 0.7716 1.1180 0.1018 0.0312 Uiso 1.0 2 calc R . .
H20 H 0.5516 1.0458 0.1387 0.0287 Uiso 1.0 2 calc R . .
H22A H 1.0791 1.0137 0.1562 0.0382 Uiso 1.0 2 calc R . .
H22B H 1.1322 1.1426 0.2601 0.0382 Uiso 1.0 2 calc R . .
H22C H 1.0260 1.1410 0.1313 0.0382 Uiso 1.0 2 calc R . .
H23 H 0.5173 0.7140 0.3352 0.0210 Uiso 1.0 2 calc R . .
H24A H 0.6422 0.9331 0.5367 0.0228 Uiso 1.0 2 calc R . .
H24B H 0.4636 0.8534 0.4788 0.0228 Uiso 1.0 2 calc R . .
H26A H 0.6830 0.6590 0.7456 0.0260 Uiso 1.0 2 calc R . .
H26B H 0.5081 0.5731 0.6699 0.0260 Uiso 1.0 2 calc R . .
H27A H 0.4275 0.7126 0.7900 0.0303 Uiso 1.0 2 calc R . .
H27B H 0.6031 0.7909 0.8678 0.0303 Uiso 1.0 2 calc R . .
H27C H 0.5373 0.6398 0.8655 0.0303 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O2 1.431(3) yes . .
S1 O5 1.433(3) yes . .
S1 N8 1.653(3) yes . .
S1 C5 1.766(4) yes . .
O3 C25 1.339(5) yes . .
O3 C26 1.463(5) yes . .
O4 C14 1.224(3) yes . .
O6 C25 1.211(5) yes . .
N8 C21 1.434(5) yes . .
N8 C23 1.518(5) yes . .
C1 C2 1.505(5) yes . .
C2 C3 1.387(6) yes . .
C2 C7 1.403(5) yes . .
C3 C4 1.382(5) yes . .
C4 C5 1.389(5) yes . .
C5 C6 1.393(5) yes . .
C6 C7 1.375(5) yes . .
C8 C9 1.386(5) yes . .
C8 C13 1.397(5) yes . .
C9 C10 1.401(4) yes . .
C10 C11 1.387(5) yes . .
C11 C12 1.381(5) yes . .
C12 C13 1.405(4) yes . .
C13 C14 1.493(5) yes . .
C14 C15 1.538(5) yes . .
C15 C16 1.514(5) yes . .
C15 C23 1.553(5) yes . .
C16 C17 1.389(5) yes . .
C16 C21 1.408(5) yes . .
C17 C18 1.397(5) yes . .
C18 C19 1.390(5) yes . .
C18 C22 1.509(6) yes . .
C19 C20 1.386(6) yes . .
C20 C21 1.388(5) yes . .
C23 C24 1.523(5) yes . .
C24 C25 1.502(5) yes . .
C26 C27 1.516(6) yes . .
C1 H1A 0.980 no . .
C1 H1B 0.980 no . .
C1 H1C 0.980 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C15 H15 1.000 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23 1.000 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O2 S1 O5 119.91(16) yes . . .
O2 S1 N8 107.26(14) yes . . .
O2 S1 C5 108.83(15) yes . . .
O5 S1 N8 105.96(15) yes . . .
O5 S1 C5 107.29(15) yes . . .
N8 S1 C5 106.93(15) yes . . .
C25 O3 C26 115.9(3) yes . . .
S1 N8 C21 123.4(2) yes . . .
S1 N8 C23 116.62(19) yes . . .
C21 N8 C23 109.0(3) yes . . .
C1 C2 C3 121.8(3) yes . . .
C1 C2 C7 119.6(4) yes . . .
C3 C2 C7 118.6(3) yes . . .
C2 C3 C4 121.3(4) yes . . .
C3 C4 C5 119.1(4) yes . . .
S1 C5 C4 119.2(3) yes . . .
S1 C5 C6 120.1(3) yes . . .
C4 C5 C6 120.7(3) yes . . .
C5 C6 C7 119.4(4) yes . . .
C2 C7 C6 120.8(4) yes . . .
C9 C8 C13 121.0(3) yes . . .
C8 C9 C10 119.6(4) yes . . .
C9 C10 C11 119.5(4) yes . . .
C10 C11 C12 121.0(3) yes . . .
C11 C12 C13 120.0(4) yes . . .
C8 C13 C12 118.8(3) yes . . .
C8 C13 C14 118.0(3) yes . . .
C12 C13 C14 123.2(3) yes . . .
O4 C14 C13 121.1(3) yes . . .
O4 C14 C15 118.7(3) yes . . .
C13 C14 C15 120.2(2) yes . . .
C14 C15 C16 109.2(3) yes . . .
C14 C15 C23 111.5(3) yes . . .
C16 C15 C23 104.9(3) yes . . .
C15 C16 C17 129.7(3) yes . . .
C15 C16 C21 110.1(3) yes . . .
C17 C16 C21 120.2(3) yes . . .
C16 C17 C18 119.7(3) yes . . .
C17 C18 C19 118.9(4) yes . . .
C17 C18 C22 121.0(3) yes . . .
C19 C18 C22 120.1(4) yes . . .
C18 C19 C20 122.3(4) yes . . .
C19 C20 C21 118.5(3) yes . . .
N8 C21 C16 110.4(3) yes . . .
N8 C21 C20 129.2(3) yes . . .
C16 C21 C20 120.3(3) yes . . .
N8 C23 C15 105.0(3) yes . . .
N8 C23 C24 111.5(3) yes . . .
C15 C23 C24 113.3(2) yes . . .
C23 C24 C25 109.9(3) yes . . .
O3 C25 O6 123.3(3) yes . . .
O3 C25 C24 111.6(3) yes . . .
O6 C25 C24 125.1(3) yes . . .
O3 C26 C27 106.2(3) yes . . .
C2 C1 H1A 109.470 no . . .
C2 C1 H1B 109.470 no . . .
C2 C1 H1C 109.475 no . . .
H1A C1 H1B 109.474 no . . .
H1A C1 H1C 109.468 no . . .
H1B C1 H1C 109.471 no . . .
C2 C3 H3 119.347 no . . .
C4 C3 H3 119.346 no . . .
C3 C4 H4 120.441 no . . .
C5 C4 H4 120.439 no . . .
C5 C6 H6 120.282 no . . .
C7 C6 H6 120.295 no . . .
C2 C7 H7 119.581 no . . .
C6 C7 H7 119.578 no . . .
C9 C8 H8 119.472 no . . .
C13 C8 H8 119.483 no . . .
C8 C9 H9 120.189 no . . .
C10 C9 H9 120.194 no . . .
C9 C10 H10 120.259 no . . .
C11 C10 H10 120.260 no . . .
C10 C11 H11 119.482 no . . .
C12 C11 H11 119.475 no . . .
C11 C12 H12 120.010 no . . .
C13 C12 H12 120.003 no . . .
C14 C15 H15 110.366 no . . .
C16 C15 H15 110.369 no . . .
C23 C15 H15 110.373 no . . .
C16 C17 H17 120.135 no . . .
C18 C17 H17 120.134 no . . .
C18 C19 H19 118.829 no . . .
C20 C19 H19 118.837 no . . .
C19 C20 H20 120.768 no . . .
C21 C20 H20 120.769 no . . .
C18 C22 H22A 109.468 no . . .
C18 C22 H22B 109.478 no . . .
C18 C22 H22C 109.472 no . . .
H22A C22 H22B 109.469 no . . .
H22A C22 H22C 109.469 no . . .
H22B C22 H22C 109.471 no . . .
N8 C23 H23 108.972 no . . .
C15 C23 H23 108.965 no . . .
C24 C23 H23 108.970 no . . .
C23 C24 H24A 109.687 no . . .
C23 C24 H24B 109.687 no . . .
C25 C24 H24A 109.683 no . . .
C25 C24 H24B 109.680 no . . .
H24A C24 H24B 108.177 no . . .
O3 C26 H26A 110.489 no . . .
O3 C26 H26B 110.491 no . . .
C27 C26 H26A 110.496 no . . .
C27 C26 H26B 110.496 no . . .
H26A C26 H26B 108.671 no . . .
C26 C27 H27A 109.471 no . . .
C26 C27 H27B 109.473 no . . .
C26 C27 H27C 109.468 no . . .
H27A C27 H27B 109.476 no . . .
H27A C27 H27C 109.474 no . . .
H27B C27 H27C 109.465 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 S1 N8 C21 -31.6(3) no . . . .
O2 S1 N8 C23 -171.83(16) no . . . .
O2 S1 C5 C4 -133.0(2) no . . . .
O2 S1 C5 C6 46.1(3) no . . . .
O5 S1 N8 C21 -160.83(19) no . . . .
O5 S1 N8 C23 59.0(2) no . . . .
O5 S1 C5 C4 -1.8(3) no . . . .
O5 S1 C5 C6 177.23(19) no . . . .
N8 S1 C5 C4 111.5(3) no . . . .
N8 S1 C5 C6 -69.5(3) no . . . .
C5 S1 N8 C21 85.0(3) no . . . .
C5 S1 N8 C23 -55.2(3) no . . . .
C25 O3 C26 C27 175.82(17) no . . . .
C26 O3 C25 O6 -2.2(3) no . . . .
C26 O3 C25 C24 177.46(16) no . . . .
S1 N8 C21 C16 -150.76(18) no . . . .
S1 N8 C21 C20 33.4(4) no . . . .
S1 N8 C23 C15 151.45(17) no . . . .
S1 N8 C23 C24 -85.5(3) no . . . .
C21 N8 C23 C15 5.9(3) no . . . .
C21 N8 C23 C24 129.0(2) no . . . .
C23 N8 C21 C16 -8.0(3) no . . . .
C23 N8 C21 C20 176.1(3) no . . . .
C1 C2 C3 C4 -179.7(3) no . . . .
C1 C2 C7 C6 178.5(3) no . . . .
C3 C2 C7 C6 -1.5(5) no . . . .
C7 C2 C3 C4 0.3(5) no . . . .
C2 C3 C4 C5 1.2(5) no . . . .
C3 C4 C5 S1 177.5(3) no . . . .
C3 C4 C5 C6 -1.5(5) no . . . .
S1 C5 C6 C7 -178.70(19) no . . . .
C4 C5 C6 C7 0.3(5) no . . . .
C5 C6 C7 C2 1.2(5) no . . . .
C9 C8 C13 C12 0.5(5) no . . . .
C9 C8 C13 C14 -178.9(3) no . . . .
C13 C8 C9 C10 -1.2(5) no . . . .
C8 C9 C10 C11 1.1(5) no . . . .
C9 C10 C11 C12 -0.3(5) no . . . .
C10 C11 C12 C13 -0.3(5) no . . . .
C11 C12 C13 C8 0.3(5) no . . . .
C11 C12 C13 C14 179.6(3) no . . . .
C8 C13 C14 O4 -1.6(5) no . . . .
C8 C13 C14 C15 -178.9(3) no . . . .
C12 C13 C14 O4 179.1(3) no . . . .
C12 C13 C14 C15 1.7(5) no . . . .
O4 C14 C15 C16 -85.0(4) no . . . .
O4 C14 C15 C23 30.4(4) no . . . .
C13 C14 C15 C16 92.4(3) no . . . .
C13 C14 C15 C23 -152.2(3) no . . . .
C14 C15 C16 C17 -61.6(3) no . . . .
C14 C15 C16 C21 116.7(3) no . . . .
C14 C15 C23 N8 -119.9(3) no . . . .
C14 C15 C23 C24 118.2(3) no . . . .
C16 C15 C23 N8 -1.8(3) no . . . .
C16 C15 C23 C24 -123.7(3) no . . . .
C23 C15 C16 C17 178.8(3) no . . . .
C23 C15 C16 C21 -2.9(3) no . . . .
C15 C16 C17 C18 177.1(3) no . . . .
C15 C16 C21 N8 6.8(3) no . . . .
C15 C16 C21 C20 -176.9(2) no . . . .
C17 C16 C21 N8 -174.7(3) no . . . .
C17 C16 C21 C20 1.6(4) no . . . .
C21 C16 C17 C18 -1.1(4) no . . . .
C16 C17 C18 C19 -0.5(4) no . . . .
C16 C17 C18 C22 -179.9(3) no . . . .
C17 C18 C19 C20 1.7(5) no . . . .
C22 C18 C19 C20 -178.9(3) no . . . .
C18 C19 C20 C21 -1.1(5) no . . . .
C19 C20 C21 N8 175.0(3) no . . . .
C19 C20 C21 C16 -0.5(4) no . . . .
N8 C23 C24 C25 171.51(18) no . . . .
C15 C23 C24 C25 -70.3(3) no . . . .
C23 C24 C25 O3 -166.75(19) no . . . .
C23 C24 C25 O6 12.9(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C20 3.310(5) no . .
S1 C24 3.433(5) no . .
O2 C6 3.096(5) no . .
O2 C20 2.892(6) no . .
O2 C21 2.956(6) no . .
O4 O6 3.426(5) no . .
O4 C6 3.597(5) no . .
O4 C8 2.788(6) no . .
O4 C16 3.133(5) no . .
O4 C23 2.796(5) no . .
O5 C4 2.875(5) no . .
O5 C23 3.041(6) no . .
O5 C24 3.124(5) no . .
O6 C14 3.041(5) no . .
O6 C15 2.974(5) no . .
O6 C23 2.766(5) no . .
O6 C26 2.661(5) no . .
N8 C6 3.360(4) no . .
N8 C14 3.547(6) no . .
C2 C5 2.779(5) no . .
C3 C6 2.772(5) no . .
C4 C7 2.777(6) no . .
C5 C21 3.560(5) no . .
C5 C23 3.191(5) no . .
C8 C11 2.768(4) no . .
C9 C12 2.789(6) no . .
C10 C13 2.798(6) no . .
C12 C15 3.039(6) no . .
C13 C16 3.411(6) no . .
C14 C17 3.198(5) no . .
C14 C21 3.443(6) no . .
C15 C25 3.113(6) no . .
C16 C19 2.758(5) no . .
C16 C24 3.584(6) no . .
C17 C20 2.808(6) no . .
C18 C21 2.791(6) no . .
C21 C24 3.568(6) no . .
O2 O3 3.519(4) no . 2_676
O2 C19 3.534(6) no . 2_675
O2 C22 3.527(6) no . 1_455
O3 O2 3.519(4) no . 2_676
O3 C10 3.354(5) no . 1_455
O3 C11 3.322(6) no . 1_455
O3 C22 3.533(6) no . 2_776
O4 C7 3.401(5) no . 2_665
O4 C26 3.336(5) no . 2_666
O4 C27 3.222(5) no . 2_666
O5 C11 3.549(5) no . 1_455
O5 C24 3.471(4) no . 2_676
O6 C9 3.489(6) no . 2_766
O6 C10 3.362(5) no . 2_766
C1 C17 3.347(5) no . 2_665
C1 C18 3.545(6) no . 2_665
C2 C4 3.595(7) no . 2_565
C2 C27 3.584(6) no . 2_666
C3 C3 3.390(6) no . 2_565
C3 C26 3.594(6) no . 2_666
C4 C2 3.595(7) no . 2_565
C4 C9 3.594(6) no . 1_455
C7 O4 3.401(5) no . 2_665
C8 C9 3.585(6) no . 2_766
C8 C10 3.385(6) no . 2_766
C9 O6 3.489(6) no . 2_766
C9 C4 3.594(6) no . 1_655
C9 C8 3.585(6) no . 2_766
C10 O3 3.354(5) no . 1_655
C10 O6 3.362(5) no . 2_766
C10 C8 3.385(6) no . 2_766
C10 C25 3.593(7) no . 1_655
C11 O3 3.322(6) no . 1_655
C11 O5 3.549(5) no . 1_655
C17 C1 3.347(5) no . 2_665
C18 C1 3.545(6) no . 2_665
C19 O2 3.534(6) no . 2_675
C22 O2 3.527(6) no . 1_655
C22 O3 3.533(6) no . 2_776
C24 O5 3.471(4) no . 2_676
C25 C10 3.593(7) no . 1_455
C26 O4 3.336(5) no . 2_666
C26 C3 3.594(6) no . 2_666
C27 O4 3.222(5) no . 2_666
C27 C2 3.584(6) no . 2_666
S1 H4 2.8270 no . .
S1 H6 2.8467 no . .
S1 H20 3.0874 no . .
S1 H23 2.7310 no . .
S1 H24B 3.1001 no . .
O2 H6 2.8659 no . .
O2 H20 2.2893 no . .
O3 H24A 2.6733 no . .
O3 H24B 2.4962 no . .
O3 H27A 2.5443 no . .
O3 H27B 2.5933 no . .
O3 H27C 3.2386 no . .
O4 H8 2.4761 no . .
O4 H15 3.1546 no . .
O4 H23 2.3108 no . .
O5 H4 2.4830 no . .
O5 H23 3.0597 no . .
O5 H24B 2.4173 no . .
O6 H15 2.8115 no . .
O6 H23 2.6499 no . .
O6 H24A 2.9706 no . .
O6 H24B 3.0878 no . .
O6 H26A 2.5815 no . .
O6 H26B 2.7049 no . .
N8 H6 3.2321 no . .
N8 H15 3.0881 no . .
N8 H20 2.7967 no . .
N8 H24A 2.7728 no . .
N8 H24B 2.6494 no . .
C1 H3 2.6839 no . .
C1 H7 2.6585 no . .
C2 H4 3.2701 no . .
C2 H6 3.2747 no . .
C3 H1A 3.2102 no . .
C3 H1B 3.0708 no . .
C3 H1C 2.5869 no . .
C3 H7 3.2567 no . .
C4 H6 3.2743 no . .
C4 H23 2.9944 no . .
C5 H3 3.2462 no . .
C5 H7 3.2488 no . .
C5 H23 2.6583 no . .
C6 H4 3.2758 no . .
C6 H23 3.3551 no . .
C7 H1A 2.6760 no . .
C7 H1B 2.8403 no . .
C7 H1C 3.3022 no . .
C7 H3 3.2578 no . .
C8 H10 3.2675 no . .
C8 H12 3.2722 no . .
C9 H11 3.2652 no . .
C10 H8 3.2649 no . .
C10 H12 3.2643 no . .
C11 H9 3.2673 no . .
C12 H8 3.2703 no . .
C12 H10 3.2649 no . .
C12 H15 2.6808 no . .
C12 H17 2.9344 no . .
C13 H9 3.2781 no . .
C13 H11 3.2684 no . .
C13 H15 2.7169 no . .
C13 H17 3.1696 no . .
C14 H8 2.6124 no . .
C14 H12 2.7306 no . .
C14 H17 3.1638 no . .
C14 H23 2.4889 no . .
C15 H12 2.6974 no . .
C15 H17 2.8540 no . .
C15 H24A 2.7043 no . .
C15 H24B 3.4086 no . .
C16 H12 3.2781 no . .
C16 H20 3.2874 no . .
C16 H23 3.0553 no . .
C16 H24A 3.5168 no . .
C17 H12 3.2464 no . .
C17 H15 2.9284 no . .
C17 H19 3.2544 no . .
C17 H22A 2.7753 no . .
C17 H22B 2.7777 no . .
C17 H22C 3.3210 no . .
C18 H20 3.2864 no . .
C19 H17 3.2616 no . .
C19 H22A 3.1324 no . .
C19 H22B 3.1368 no . .
C19 H22C 2.5479 no . .
C20 H6 3.2854 no . .
C21 H6 3.1562 no . .
C21 H15 3.0717 no . .
C21 H17 3.2841 no . .
C21 H19 3.2386 no . .
C21 H23 2.9967 no . .
C21 H24A 3.5836 no . .
C22 H17 2.6924 no . .
C22 H19 2.6473 no . .
C24 H15 2.5480 no . .
C25 H15 2.8976 no . .
C25 H23 2.6037 no . .
C25 H26A 2.6077 no . .
C25 H26B 2.6613 no . .
H1A H3 3.4457 no . .
H1A H7 2.5555 no . .
H1B H3 3.2238 no . .
H1B H7 2.8478 no . .
H1C H3 2.3896 no . .
H1C H7 3.5770 no . .
H3 H4 2.3295 no . .
H4 H23 3.0924 no . .
H6 H7 2.3235 no . .
H6 H20 3.2514 no . .
H8 H9 2.3307 no . .
H9 H10 2.3574 no . .
H10 H11 2.3336 no . .
H11 H12 2.3232 no . .
H12 H15 2.1115 no . .
H12 H17 2.6211 no . .
H15 H17 2.9462 no . .
H15 H23 2.7890 no . .
H15 H24A 2.4059 no . .
H15 H24B 3.5018 no . .
H17 H22A 2.7352 no . .
H17 H22B 2.7386 no . .
H19 H20 2.3299 no . .
H19 H22A 3.3022 no . .
H19 H22B 3.3167 no . .
H19 H22C 2.3161 no . .
H23 H24A 2.8752 no . .
H23 H24B 2.4297 no . .
H26A H27A 2.8668 no . .
H26A H27B 2.3592 no . .
H26A H27C 2.3958 no . .
H26B H27A 2.3941 no . .
H26B H27B 2.8670 no . .
H26B H27C 2.3608 no . .
S1 H22A 3.3150 no . 1_455
S1 H24A 3.4730 no . 2_676
O2 H19 2.8047 no . 2_675
O2 H22A 2.6908 no . 1_455
O2 H22B 3.5946 no . 1_455
O2 H27B 2.8596 no . 2_676
O3 H10 2.7486 no . 1_455
O3 H11 2.6733 no . 1_455
O3 H22B 2.7281 no . 2_776
O4 H1A 3.1880 no . 2_665
O4 H1B 3.4744 no . 2_665
O4 H7 2.4896 no . 2_665
O4 H26B 2.6580 no . 2_666
O4 H27A 3.2100 no . 2_666
O4 H27C 2.7231 no . 2_666
O5 H1B 3.0862 no . 2_565
O5 H17 3.0243 no . 1_455
O5 H22A 3.1021 no . 1_455
O5 H24A 2.5763 no . 2_676
O6 H9 2.9328 no . 2_766
O6 H10 3.3042 no . 1_455
O6 H10 2.6759 no . 2_766
O6 H22B 2.8781 no . 2_776
O6 H26B 2.9758 no . 2_666
N8 H11 3.4136 no . 2_776
N8 H24A 3.5908 no . 2_676
N8 H24B 3.5456 no . 2_676
C1 H4 3.4349 no . 2_565
C1 H17 3.3897 no . 2_665
C1 H22A 3.3185 no . 2_665
C1 H27B 3.2814 no . 2_666
C1 H27C 3.1175 no . 2_666
C2 H4 3.5718 no . 2_565
C2 H26A 3.3664 no . 2_666
C2 H27C 2.8929 no . 2_666
C3 H3 3.5607 no . 2_565
C3 H22C 3.5764 no . 1_445
C3 H26A 2.8385 no . 2_666
C3 H27C 3.3664 no . 2_666
C4 H1B 3.0947 no . 2_565
C4 H26A 3.3864 no . 2_666
C5 H1B 3.5989 no . 2_565
C6 H19 3.3809 no . 2_675
C6 H27C 3.4516 no . 1_554
C7 H7 3.5937 no . 2_665
C7 H8 3.0997 no . 2_665
C7 H27C 3.2694 no . 1_554
C7 H27C 3.1843 no . 2_666
C8 H1B 3.3163 no . 2_665
C8 H4 3.1337 no . 1_655
C8 H7 3.2911 no . 2_665
C8 H10 3.5599 no . 2_766
C8 H27A 3.5425 no . 2_666
C9 H3 3.5126 no . 1_655
C9 H4 2.7902 no . 1_655
C10 H4 3.0548 no . 1_655
C10 H8 3.4773 no . 2_766
C10 H24B 3.3236 no . 1_655
C10 H26B 3.3186 no . 1_655
C11 H8 3.5793 no . 2_766
C11 H24B 3.0100 no . 1_655
C11 H27A 3.4896 no . 1_655
C12 H9 3.3852 no . 2_766
C13 H1B 3.1970 no . 2_665
C13 H9 3.5186 no . 2_766
C14 H1A 3.3903 no . 2_665
C14 H1B 3.3179 no . 2_665
C14 H7 3.3271 no . 2_665
C14 H26B 3.3576 no . 2_666
C16 H1A 3.1912 no . 2_665
C16 H1B 3.5899 no . 2_665
C16 H11 3.5985 no . 2_776
C16 H12 3.0133 no . 2_776
C17 H1A 2.9950 no . 2_665
C17 H1B 3.0182 no . 2_665
C17 H1C 3.4996 no . 2_665
C17 H12 2.9461 no . 2_776
C17 H15 3.2445 no . 2_776
C18 H1A 3.2099 no . 2_665
C18 H1B 3.5093 no . 2_665
C18 H1C 3.3370 no . 2_665
C18 H12 3.4059 no . 2_776
C19 H1A 3.5668 no . 2_665
C19 H27A 3.5007 no . 2_676
C20 H11 3.2076 no . 2_776
C20 H27A 3.0533 no . 2_676
C20 H27B 3.3832 no . 2_676
C21 H1A 3.5957 no . 2_665
C21 H11 3.1190 no . 2_776
C21 H12 3.5108 no . 2_776
C22 H1C 3.5312 no . 1_665
C22 H1C 3.3993 no . 2_665
C22 H3 3.5855 no . 1_665
C22 H26A 3.0988 no . 2_776
C24 H10 3.5485 no . 1_455
C24 H11 3.3639 no . 1_455
C24 H22B 3.4466 no . 2_776
C24 H24A 3.4264 no . 2_676
C24 H24B 3.2785 no . 2_676
C25 H10 2.9247 no . 1_455
C25 H11 3.3504 no . 1_455
C25 H22B 2.6915 no . 2_776
C26 H3 3.5429 no . 2_666
C26 H10 3.0276 no . 1_455
C26 H11 3.5059 no . 1_455
C26 H22B 3.0353 no . 2_776
C27 H1A 3.2243 no . 2_666
C27 H1C 3.5171 no . 2_666
C27 H6 3.2914 no . 1_556
C27 H7 3.2505 no . 1_556
C27 H8 3.4033 no . 2_666
C27 H11 3.5938 no . 1_455
C27 H20 2.9760 no . 2_676
H1A O4 3.1880 no . 2_665
H1A C14 3.3903 no . 2_665
H1A C16 3.1912 no . 2_665
H1A C17 2.9950 no . 2_665
H1A C18 3.2099 no . 2_665
H1A C19 3.5668 no . 2_665
H1A C21 3.5957 no . 2_665
H1A C27 3.2243 no . 2_666
H1A H6 3.3326 no . 2_665
H1A H17 3.2831 no . 2_665
H1A H22A 3.5508 no . 2_665
H1A H27B 2.8613 no . 2_666
H1A H27C 2.7011 no . 2_666
H1B O4 3.4744 no . 2_665
H1B O5 3.0862 no . 2_565
H1B C4 3.0947 no . 2_565
H1B C5 3.5989 no . 2_565
H1B C8 3.3163 no . 2_665
H1B C13 3.1970 no . 2_665
H1B C14 3.3179 no . 2_665
H1B C16 3.5899 no . 2_665
H1B C17 3.0182 no . 2_665
H1B C18 3.5093 no . 2_665
H1B H4 2.6763 no . 2_565
H1B H8 3.3820 no . 2_665
H1B H17 2.8115 no . 2_665
H1B H22A 3.2185 no . 2_665
H1C C17 3.4996 no . 2_665
H1C C18 3.3370 no . 2_665
H1C C22 3.5312 no . 1_445
H1C C22 3.3993 no . 2_665
H1C C27 3.5171 no . 2_666
H1C H17 3.5674 no . 2_665
H1C H22A 2.7053 no . 2_665
H1C H22C 2.6784 no . 1_445
H1C H26A 3.3827 no . 2_666
H1C H27B 3.0224 no . 2_666
H1C H27C 3.2695 no . 2_666
H3 C3 3.5607 no . 2_565
H3 C9 3.5126 no . 1_455
H3 C22 3.5855 no . 1_445
H3 C26 3.5429 no . 2_666
H3 H9 3.0515 no . 1_455
H3 H22B 3.5873 no . 1_445
H3 H22C 2.7565 no . 1_445
H3 H26A 2.6388 no . 2_666
H4 C1 3.4349 no . 2_565
H4 C2 3.5718 no . 2_565
H4 C8 3.1337 no . 1_455
H4 C9 2.7902 no . 1_455
H4 C10 3.0548 no . 1_455
H4 H1B 2.6763 no . 2_565
H4 H8 3.4933 no . 1_455
H4 H9 2.9815 no . 1_455
H4 H10 3.3770 no . 1_455
H4 H26A 3.5580 no . 2_666
H6 C27 3.2914 no . 1_554
H6 H1A 3.3326 no . 2_665
H6 H19 2.9215 no . 2_675
H6 H20 3.5176 no . 2_675
H6 H27A 3.0959 no . 1_554
H6 H27B 3.3007 no . 1_554
H6 H27C 2.9335 no . 1_554
H7 O4 2.4896 no . 2_665
H7 C7 3.5937 no . 2_665
H7 C8 3.2911 no . 2_665
H7 C14 3.3271 no . 2_665
H7 C27 3.2505 no . 1_554
H7 H7 3.3142 no . 2_665
H7 H8 2.5797 no . 2_665
H7 H27A 3.0929 no . 1_554
H7 H27C 2.5435 no . 1_554
H7 H27C 3.3949 no . 2_666
H8 C7 3.0997 no . 2_665
H8 C10 3.4773 no . 2_766
H8 C11 3.5793 no . 2_766
H8 C27 3.4033 no . 2_666
H8 H1B 3.3820 no . 2_665
H8 H4 3.4933 no . 1_655
H8 H7 2.5797 no . 2_665
H8 H10 3.5219 no . 2_766
H8 H27A 2.6894 no . 2_666
H8 H27C 3.3469 no . 2_666
H9 O6 2.9328 no . 2_766
H9 C12 3.3852 no . 2_766
H9 C13 3.5186 no . 2_766
H9 H3 3.0515 no . 1_655
H9 H4 2.9815 no . 1_655
H9 H22B 3.2473 no . 1_545
H9 H22C 3.5639 no . 1_545
H9 H26A 3.2086 no . 2_766
H10 O3 2.7486 no . 1_655
H10 O6 3.3042 no . 1_655
H10 O6 2.6759 no . 2_766
H10 C8 3.5599 no . 2_766
H10 C24 3.5485 no . 1_655
H10 C25 2.9247 no . 1_655
H10 C26 3.0276 no . 1_655
H10 H4 3.3770 no . 1_655
H10 H8 3.5219 no . 2_766
H10 H24B 3.1884 no . 1_655
H10 H26B 2.4835 no . 1_655
H10 H27A 3.4212 no . 1_655
H11 O3 2.6733 no . 1_655
H11 N8 3.4136 no . 2_776
H11 C16 3.5985 no . 2_776
H11 C20 3.2076 no . 2_776
H11 C21 3.1190 no . 2_776
H11 C24 3.3639 no . 1_655
H11 C25 3.3504 no . 1_655
H11 C26 3.5059 no . 1_655
H11 C27 3.5938 no . 1_655
H11 H20 3.4271 no . 2_776
H11 H24B 2.6093 no . 1_655
H11 H26B 3.5803 no . 1_655
H11 H27A 2.9110 no . 1_655
H12 C16 3.0133 no . 2_776
H12 C17 2.9461 no . 2_776
H12 C18 3.4059 no . 2_776
H12 C21 3.5108 no . 2_776
H12 H15 3.2157 no . 2_776
H12 H17 3.1572 no . 2_776
H15 C17 3.2445 no . 2_776
H15 H12 3.2157 no . 2_776
H15 H17 2.8359 no . 2_776
H15 H22B 3.3035 no . 2_776
H17 O5 3.0243 no . 1_655
H17 C1 3.3897 no . 2_665
H17 H1A 3.2831 no . 2_665
H17 H1B 2.8115 no . 2_665
H17 H1C 3.5674 no . 2_665
H17 H12 3.1572 no . 2_776
H17 H15 2.8359 no . 2_776
H17 H24A 3.1734 no . 2_776
H19 O2 2.8047 no . 2_675
H19 C6 3.3809 no . 2_675
H19 H6 2.9215 no . 2_675
H19 H20 3.4118 no . 2_675
H19 H27A 3.3738 no . 2_676
H20 C27 2.9760 no . 2_676
H20 H6 3.5176 no . 2_675
H20 H11 3.4271 no . 2_776
H20 H19 3.4118 no . 2_675
H20 H20 3.2175 no . 2_675
H20 H27A 2.5462 no . 2_676
H20 H27B 2.5344 no . 2_676
H22A S1 3.3150 no . 1_655
H22A O2 2.6908 no . 1_655
H22A O5 3.1021 no . 1_655
H22A C1 3.3185 no . 2_665
H22A H1A 3.5508 no . 2_665
H22A H1B 3.2185 no . 2_665
H22A H1C 2.7053 no . 2_665
H22A H22C 3.4393 no . 2_775
H22A H26A 3.5196 no . 2_776
H22A H27B 3.4656 no . 2_776
H22B O2 3.5946 no . 1_655
H22B O3 2.7281 no . 2_776
H22B O6 2.8781 no . 2_776
H22B C24 3.4466 no . 2_776
H22B C25 2.6915 no . 2_776
H22B C26 3.0353 no . 2_776
H22B H3 3.5873 no . 1_665
H22B H9 3.2473 no . 1_565
H22B H15 3.3035 no . 2_776
H22B H24A 3.1093 no . 2_776
H22B H26A 2.4974 no . 2_776
H22B H27B 3.4724 no . 2_776
H22C C3 3.5764 no . 1_665
H22C H1C 2.6784 no . 1_665
H22C H3 2.7565 no . 1_665
H22C H9 3.5639 no . 1_565
H22C H22A 3.4393 no . 2_775
H22C H26A 2.8894 no . 2_776
H22C H27B 3.5040 no . 2_776
H23 H26B 3.0262 no . 2_666
H24A S1 3.4730 no . 2_676
H24A O5 2.5763 no . 2_676
H24A N8 3.5908 no . 2_676
H24A C24 3.4264 no . 2_676
H24A H17 3.1734 no . 2_776
H24A H22B 3.1093 no . 2_776
H24A H24A 3.3047 no . 2_676
H24A H24B 2.7125 no . 2_676
H24B N8 3.5456 no . 2_676
H24B C10 3.3236 no . 1_455
H24B C11 3.0100 no . 1_455
H24B C24 3.2785 no . 2_676
H24B H10 3.1884 no . 1_455
H24B H11 2.6093 no . 1_455
H24B H24A 2.7125 no . 2_676
H24B H24B 2.9897 no . 2_676
H26A C2 3.3664 no . 2_666
H26A C3 2.8385 no . 2_666
H26A C4 3.3864 no . 2_666
H26A C22 3.0988 no . 2_776
H26A H1C 3.3827 no . 2_666
H26A H3 2.6388 no . 2_666
H26A H4 3.5580 no . 2_666
H26A H9 3.2086 no . 2_766
H26A H22A 3.5196 no . 2_776
H26A H22B 2.4974 no . 2_776
H26A H22C 2.8894 no . 2_776
H26B O4 2.6580 no . 2_666
H26B O6 2.9758 no . 2_666
H26B C10 3.3186 no . 1_455
H26B C14 3.3576 no . 2_666
H26B H10 2.4835 no . 1_455
H26B H11 3.5803 no . 1_455
H26B H23 3.0262 no . 2_666
H27A O4 3.2100 no . 2_666
H27A C8 3.5425 no . 2_666
H27A C11 3.4896 no . 1_455
H27A C19 3.5007 no . 2_676
H27A C20 3.0533 no . 2_676
H27A H6 3.0959 no . 1_556
H27A H7 3.0929 no . 1_556
H27A H8 2.6894 no . 2_666
H27A H10 3.4212 no . 1_455
H27A H11 2.9110 no . 1_455
H27A H19 3.3738 no . 2_676
H27A H20 2.5462 no . 2_676
H27B O2 2.8596 no . 2_676
H27B C1 3.2814 no . 2_666
H27B C20 3.3832 no . 2_676
H27B H1A 2.8613 no . 2_666
H27B H1C 3.0224 no . 2_666
H27B H6 3.3007 no . 1_556
H27B H20 2.5344 no . 2_676
H27B H22A 3.4656 no . 2_776
H27B H22B 3.4724 no . 2_776
H27B H22C 3.5040 no . 2_776
H27C O4 2.7231 no . 2_666
H27C C1 3.1175 no . 2_666
H27C C2 2.8929 no . 2_666
H27C C3 3.3664 no . 2_666
H27C C6 3.4516 no . 1_556
H27C C7 3.2694 no . 1_556
H27C C7 3.1843 no . 2_666
H27C H1A 2.7011 no . 2_666
H27C H1C 3.2695 no . 2_666
H27C H6 2.9335 no . 1_556
H27C H7 2.5435 no . 1_556
H27C H7 3.3949 no . 2_666
H27C H8 3.3469 no . 2_666

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

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

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_SJG-VPS-OTF-CYS-1
_database_code_depnum_ccdc_archive 'CCDC 1408686'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H26 F3 N O7 S2'
_chemical_formula_moiety         'C28 H26 F3 N O7 S2'
_chemical_formula_weight         609.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.689(5)
_cell_length_b                   16.049(6)
_cell_length_c                   16.697(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.962(9)
_cell_angle_gamma                90.0000
_cell_volume                     2780(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2277
_cell_measurement_theta_min      6.70
_cell_measurement_theta_max      68.50
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264.00
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_T_max  0.656

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54190
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            21788
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_theta_max         68.51
_diffrn_reflns_theta_full        68.51
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4989
_reflns_number_gt                4440
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1013
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4989
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0584P)²+0.2984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.31823(4) 0.30607(3) 0.18752(3) 0.02054(13) Uani 1.0 4 d . . .
S2 S -0.12063(4) 0.35885(3) 0.28577(3) 0.02041(13) Uani 1.0 4 d . . .
F1 F 0.54592(10) 0.25095(7) 0.19227(7) 0.0331(3) Uani 1.0 4 d . . .
F2 F 0.43108(11) 0.27416(8) 0.06903(7) 0.0347(3) Uani 1.0 4 d . . .
F3 F 0.51388(11) 0.37690(7) 0.14694(8) 0.0357(3) Uani 1.0 4 d . . .
O1 O 0.34583(14) 0.35783(9) 0.25831(8) 0.0335(4) Uani 1.0 4 d . . .
O2 O 0.27810(13) 0.22232(8) 0.19018(9) 0.0342(4) Uani 1.0 4 d . . .
O3 O 0.21979(11) 0.34946(7) 0.11352(7) 0.0187(3) Uani 1.0 4 d . . .
O4 O -0.24012(13) 0.38486(8) 0.30216(8) 0.0280(3) Uani 1.0 4 d . . .
O5 O -0.08396(12) 0.27257(7) 0.29229(8) 0.0251(3) Uani 1.0 4 d . . .
O6 O -0.28010(13) 0.23263(8) 0.06823(9) 0.0328(4) Uani 1.0 4 d . . .
O7 O -0.08632(12) 0.17197(7) 0.11341(8) 0.0238(3) Uani 1.0 4 d . . .
N1 N -0.12801(14) 0.38559(8) 0.18819(9) 0.0183(3) Uani 1.0 4 d . . .
C1 C 0.27049(17) 0.56808(11) 0.16615(11) 0.0217(4) Uani 1.0 4 d . . .
C2 C 0.34607(17) 0.63504(11) 0.15336(11) 0.0233(4) Uani 1.0 4 d . . .
C3 C 0.40137(17) 0.63599(11) 0.08644(11) 0.0233(4) Uani 1.0 4 d . . .
C4 C 0.38272(17) 0.56878(11) 0.03224(11) 0.0228(4) Uani 1.0 4 d . . .
C5 C 0.30830(16) 0.50156(10) 0.04455(10) 0.0196(4) Uani 1.0 4 d . . .
C6 C 0.25021(15) 0.50099(10) 0.11130(10) 0.0175(4) Uani 1.0 4 d . . .
C7 C 0.16806(16) 0.43136(10) 0.12346(10) 0.0170(4) Uani 1.0 4 d . . .
C8 C 0.04950(16) 0.43131(10) 0.13681(10) 0.0169(4) Uani 1.0 4 d . . .
C9 C -0.03732(16) 0.50197(10) 0.13897(10) 0.0168(4) Uani 1.0 4 d . . .
C10 C -0.03497(17) 0.58505(10) 0.11529(10) 0.0183(4) Uani 1.0 4 d . . .
C11 C -0.13280(17) 0.63922(10) 0.12409(10) 0.0193(4) Uani 1.0 4 d . . .
C12 C -0.13048(19) 0.72903(10) 0.09833(11) 0.0240(4) Uani 1.0 4 d . . .
C13 C -0.23434(17) 0.60845(10) 0.15537(10) 0.0198(4) Uani 1.0 4 d . . .
C14 C -0.24055(16) 0.52507(11) 0.17711(10) 0.0196(4) Uani 1.0 4 d . . .
C15 C -0.14084(16) 0.47317(10) 0.16893(10) 0.0171(4) Uani 1.0 4 d . . .
C16 C -0.02335(16) 0.35350(10) 0.15082(10) 0.0175(4) Uani 1.0 4 d . . .
C17 C -0.08660(17) 0.31055(10) 0.06876(11) 0.0202(4) Uani 1.0 4 d . . .
C18 C -0.16475(17) 0.23545(11) 0.08225(11) 0.0211(4) Uani 1.0 4 d . . .
C19 C -0.15101(19) 0.09787(11) 0.13344(12) 0.0262(4) Uani 1.0 4 d . . .
C20 C -0.0497(3) 0.03358(12) 0.16518(14) 0.0375(5) Uani 1.0 4 d . . .
C21 C 0.00314(18) 0.41962(11) 0.34657(10) 0.0214(4) Uani 1.0 4 d . . .
C22 C -0.0264(2) 0.49781(12) 0.37344(11) 0.0320(5) Uani 1.0 4 d . . .
C23 C 0.0722(3) 0.54833(12) 0.41614(12) 0.0363(5) Uani 1.0 4 d . . .
C24 C 0.2002(3) 0.52346(12) 0.43201(11) 0.0311(5) Uani 1.0 4 d . . .
C25 C 0.3056(3) 0.57995(13) 0.47733(13) 0.0430(6) Uani 1.0 4 d . . .
C26 C 0.2279(2) 0.44477(12) 0.40544(11) 0.0289(5) Uani 1.0 4 d . . .
C27 C 0.13045(18) 0.39276(11) 0.36302(11) 0.0250(4) Uani 1.0 4 d . . .
C28 C 0.46257(17) 0.30192(11) 0.14595(11) 0.0235(4) Uani 1.0 4 d . . .
H1 H 0.2327 0.5680 0.2122 0.0260 Uiso 1.0 4 calc R . .
H2 H 0.3599 0.6805 0.1909 0.0280 Uiso 1.0 4 calc R . .
H3 H 0.4518 0.6823 0.0776 0.0279 Uiso 1.0 4 calc R . .
H4 H 0.4212 0.5690 -0.0134 0.0274 Uiso 1.0 4 calc R . .
H5 H 0.2966 0.4557 0.0076 0.0235 Uiso 1.0 4 calc R . .
H10 H 0.0334 0.6049 0.0931 0.0220 Uiso 1.0 4 calc R . .
H12A H -0.0410 0.7481 0.1082 0.0288 Uiso 1.0 4 calc R . .
H12B H -0.1766 0.7632 0.1306 0.0288 Uiso 1.0 4 calc R . .
H12C H -0.1724 0.7343 0.0395 0.0288 Uiso 1.0 4 calc R . .
H13 H -0.3005 0.6454 0.1619 0.0237 Uiso 1.0 4 calc R . .
H14 H -0.3108 0.5045 0.1969 0.0235 Uiso 1.0 4 calc R . .
H16 H 0.0344 0.3141 0.1892 0.0210 Uiso 1.0 4 calc R . .
H17A H -0.1435 0.3507 0.0321 0.0242 Uiso 1.0 4 calc R . .
H17B H -0.0189 0.2928 0.0411 0.0242 Uiso 1.0 4 calc R . .
H19A H -0.2133 0.0769 0.0837 0.0314 Uiso 1.0 4 calc R . .
H19B H -0.1985 0.1110 0.1760 0.0314 Uiso 1.0 4 calc R . .
H20A H -0.0009 0.0228 0.1235 0.0450 Uiso 1.0 4 calc R . .
H20B H -0.0908 -0.0181 0.1769 0.0450 Uiso 1.0 4 calc R . .
H20C H 0.0089 0.0539 0.2159 0.0450 Uiso 1.0 4 calc R . .
H22 H -0.1133 0.5162 0.3625 0.0384 Uiso 1.0 4 calc R . .
H23 H 0.0518 0.6013 0.4350 0.0436 Uiso 1.0 4 calc R . .
H25A H 0.2839 0.6008 0.5275 0.0516 Uiso 1.0 4 calc R . .
H25B H 0.3149 0.6270 0.4418 0.0516 Uiso 1.0 4 calc R . .
H25C H 0.3869 0.5489 0.4923 0.0516 Uiso 1.0 4 calc R . .
H26 H 0.3148 0.4264 0.4165 0.0347 Uiso 1.0 4 calc R . .
H27 H 0.1506 0.3392 0.3454 0.0300 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O1 1.4163(15) yes . .
S1 O2 1.4148(15) yes . .
S1 O3 1.5784(12) yes . .
S1 C28 1.839(3) yes . .
S2 O4 1.4315(17) yes . .
S2 O5 1.4361(14) yes . .
S2 N1 1.6682(18) yes . .
S2 C21 1.7561(18) yes . .
F1 C28 1.315(2) yes . .
F2 C28 1.324(3) yes . .
F3 C28 1.321(3) yes . .
O3 C7 1.451(2) yes . .
O6 C18 1.199(3) yes . .
O7 C18 1.342(2) yes . .
O7 C19 1.455(3) yes . .
N1 C15 1.441(3) yes . .
N1 C16 1.498(3) yes . .
C1 C2 1.392(3) yes . .
C1 C6 1.396(3) yes . .
C2 C3 1.385(3) yes . .
C3 C4 1.391(3) yes . .
C4 C5 1.385(3) yes . .
C5 C6 1.401(3) yes . .
C6 C7 1.465(3) yes . .
C7 C8 1.339(3) yes . .
C8 C9 1.471(3) yes . .
C8 C16 1.519(3) yes . .
C9 C10 1.393(3) yes . .
C9 C15 1.398(3) yes . .
C10 C11 1.395(3) yes . .
C11 C12 1.506(3) yes . .
C11 C13 1.403(3) yes . .
C13 C14 1.392(3) yes . .
C14 C15 1.385(3) yes . .
C16 C17 1.537(3) yes . .
C17 C18 1.514(3) yes . .
C19 C20 1.497(3) yes . .
C21 C22 1.394(3) yes . .
C21 C27 1.390(3) yes . .
C22 C23 1.383(3) yes . .
C23 C24 1.388(4) yes . .
C24 C25 1.501(3) yes . .
C24 C26 1.394(3) yes . .
C26 C27 1.388(3) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 S1 O2 122.32(10) yes . . .
O1 S1 O3 111.09(8) yes . . .
O1 S1 C28 108.14(9) yes . . .
O2 S1 O3 107.09(8) yes . . .
O2 S1 C28 105.41(9) yes . . .
O3 S1 C28 100.49(8) yes . . .
O4 S2 O5 120.43(9) yes . . .
O4 S2 N1 106.12(8) yes . . .
O4 S2 C21 108.06(9) yes . . .
O5 S2 N1 105.65(8) yes . . .
O5 S2 C21 109.75(8) yes . . .
N1 S2 C21 105.86(9) yes . . .
S1 O3 C7 120.70(10) yes . . .
C18 O7 C19 115.00(15) yes . . .
S2 N1 C15 116.64(12) yes . . .
S2 N1 C16 117.03(11) yes . . .
C15 N1 C16 106.43(14) yes . . .
C2 C1 C6 119.93(18) yes . . .
C1 C2 C3 120.60(17) yes . . .
C2 C3 C4 119.63(18) yes . . .
C3 C4 C5 120.32(19) yes . . .
C4 C5 C6 120.27(16) yes . . .
C1 C6 C5 119.24(16) yes . . .
C1 C6 C7 120.04(17) yes . . .
C5 C6 C7 120.72(15) yes . . .
O3 C7 C6 114.67(15) yes . . .
O3 C7 C8 114.88(15) yes . . .
C6 C7 C8 130.28(16) yes . . .
C7 C8 C9 129.17(16) yes . . .
C7 C8 C16 124.55(16) yes . . .
C9 C8 C16 106.26(15) yes . . .
C8 C9 C10 132.55(18) yes . . .
C8 C9 C15 108.19(15) yes . . .
C10 C9 C15 119.21(16) yes . . .
C9 C10 C11 120.10(18) yes . . .
C10 C11 C12 120.14(18) yes . . .
C10 C11 C13 119.14(16) yes . . .
C12 C11 C13 120.71(17) yes . . .
C11 C13 C14 121.68(17) yes . . .
C13 C14 C15 117.78(17) yes . . .
N1 C15 C9 111.18(15) yes . . .
N1 C15 C14 126.77(17) yes . . .
C9 C15 C14 122.05(16) yes . . .
N1 C16 C8 104.10(14) yes . . .
N1 C16 C17 108.27(14) yes . . .
C8 C16 C17 111.28(15) yes . . .
C16 C17 C18 111.36(16) yes . . .
O6 C18 O7 124.32(17) yes . . .
O6 C18 C17 125.40(16) yes . . .
O7 C18 C17 110.28(15) yes . . .
O7 C19 C20 107.55(17) yes . . .
S2 C21 C22 119.25(15) yes . . .
S2 C21 C27 120.46(14) yes . . .
C22 C21 C27 120.14(17) yes . . .
C21 C22 C23 119.4(2) yes . . .
C22 C23 C24 121.52(19) yes . . .
C23 C24 C25 120.55(19) yes . . .
C23 C24 C26 118.35(18) yes . . .
C25 C24 C26 121.1(2) yes . . .
C24 C26 C27 121.1(2) yes . . .
C21 C27 C26 119.49(18) yes . . .
S1 C28 F1 108.16(14) yes . . .
S1 C28 F2 109.77(12) yes . . .
S1 C28 F3 110.23(13) yes . . .
F1 C28 F2 109.81(16) yes . . .
F1 C28 F3 109.82(14) yes . . .
F2 C28 F3 109.05(16) yes . . .



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

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

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_SJG-vps-me-pyrlolidine-tos
_database_code_depnum_ccdc_archive 'CCDC 1408687'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H27 N O5 S'
_chemical_formula_moiety         'C23 H27 N O5 S'
_chemical_formula_weight         429.53
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.466(8)
_cell_length_b                   13.997(9)
_cell_length_c                   20.362(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2128(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1801
_cell_measurement_theta_min      6.50
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912.00
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.936

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54190
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            10380
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_theta_max         68.18
_diffrn_reflns_theta_full        68.18
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3788
_reflns_number_gt                3359
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1143
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3788
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0660P)²+0.1685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.008
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1577 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.02(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.48909(9) 0.47739(4) 0.30016(3) 0.02203(17) Uani 1.0 4 d . . .
O2 O -0.0016(3) 0.72027(14) 0.23572(8) 0.0289(5) Uani 1.0 4 d . . .
O3 O 0.2576(3) 0.54752(13) 0.10793(9) 0.0274(5) Uani 1.0 4 d . . .
O4 O 0.0703(3) 0.80060(13) 0.32736(9) 0.0238(5) Uani 1.0 4 d . . .
O5 O 0.3095(3) 0.46035(15) 0.32133(10) 0.0307(5) Uani 1.0 4 d . . .
O6 O 0.5960(3) 0.40013(13) 0.27637(10) 0.0309(5) Uani 1.0 4 d . . .
N16 N 0.4787(3) 0.55821(15) 0.24396(10) 0.0202(5) Uani 1.0 4 d . . .
C7 C 0.3813(4) 0.6233(2) -0.01132(13) 0.0243(6) Uani 1.0 4 d . . .
C8 C 0.3736(4) 0.67599(19) 0.04689(12) 0.0189(6) Uani 1.0 4 d . . .
C9 C 0.3724(4) 0.67557(18) 0.17299(12) 0.0152(5) Uani 1.0 4 d . . .
C10 C 0.3194(4) 0.61883(19) 0.23356(12) 0.0172(6) Uani 1.0 4 d . . .
C11 C 0.4147(4) 0.6676(3) -0.07076(13) 0.0251(6) Uani 1.0 4 d . . .
C12 C 0.3281(4) 0.62622(18) 0.10912(13) 0.0189(6) Uani 1.0 4 d . . .
C13 C -0.0919(4) 0.8580(2) 0.31999(15) 0.0273(7) Uani 1.0 4 d . . .
C14 C 0.4352(4) 0.8184(2) -0.01596(13) 0.0263(7) Uani 1.0 4 d . . .
C15 C 0.4015(4) 0.77500(19) 0.04340(12) 0.0217(6) Uani 1.0 4 d . . .
C17 C 0.5188(5) 0.5568(2) 0.42285(13) 0.0309(7) Uani 1.0 4 d . . .
C18 C 0.6101(4) 0.5248(2) 0.36700(13) 0.0233(6) Uani 1.0 4 d . . .
C19 C 0.2736(4) 0.6840(2) 0.29130(12) 0.0222(6) Uani 1.0 4 d . . .
C20 C 0.1016(4) 0.73544(18) 0.28083(12) 0.0199(6) Uani 1.0 4 d . . .
C21 C -0.2518(4) 0.8100(3) 0.35001(14) 0.0283(7) Uani 1.0 4 d . . .
C22 C 0.7954(4) 0.5304(3) 0.36398(14) 0.0299(7) Uani 1.0 4 d . . .
C23 C 0.8004(6) 0.6051(3) 0.47141(16) 0.0424(9) Uani 1.0 4 d . . .
C24 C 0.6427(4) 0.59331(19) 0.20994(14) 0.0218(6) Uani 1.0 4 d . . .
C25 C 0.5775(4) 0.68935(19) 0.18164(12) 0.0186(6) Uani 1.0 4 d . . .
C26 C 0.4427(4) 0.7647(3) -0.07296(13) 0.0254(6) Uani 1.0 4 d . . .
C27 C 0.8886(5) 0.5712(3) 0.41551(17) 0.0409(9) Uani 1.0 4 d . . .
C28 C 0.7071(5) 0.5256(2) 0.15724(15) 0.0315(7) Uani 1.0 4 d . . .
C29 C 0.6159(6) 0.5957(3) 0.47416(16) 0.0386(8) Uani 1.0 4 d . . .
C30 C 0.9050(8) 0.6491(3) 0.5268(2) 0.0652(14) Uani 1.0 4 d . . .
H7 H 0.3634 0.5561 -0.0100 0.0292 Uiso 1.0 4 calc R . .
H9 H 0.3120 0.7393 0.1742 0.0182 Uiso 1.0 4 calc R . .
H10 H 0.2139 0.5776 0.2231 0.0207 Uiso 1.0 4 calc R . .
H11 H 0.4182 0.6310 -0.1100 0.0301 Uiso 1.0 4 calc R . .
H13A H -0.1148 0.8692 0.2727 0.0327 Uiso 1.0 4 calc R . .
H13B H -0.0737 0.9209 0.3412 0.0327 Uiso 1.0 4 calc R . .
H14 H 0.4535 0.8855 -0.0178 0.0316 Uiso 1.0 4 calc R . .
H15 H 0.3971 0.8124 0.0823 0.0260 Uiso 1.0 4 calc R . .
H17 H 0.3920 0.5519 0.4255 0.0371 Uiso 1.0 4 calc R . .
H19A H 0.2651 0.6452 0.3319 0.0267 Uiso 1.0 4 calc R . .
H19B H 0.3710 0.7311 0.2974 0.0267 Uiso 1.0 4 calc R . .
H21A H -0.3579 0.8502 0.3438 0.0340 Uiso 1.0 4 calc R . .
H21B H -0.2309 0.8004 0.3971 0.0340 Uiso 1.0 4 calc R . .
H21C H -0.2710 0.7480 0.3288 0.0340 Uiso 1.0 4 calc R . .
H22 H 0.8577 0.5064 0.3268 0.0358 Uiso 1.0 4 calc R . .
H24 H 0.7402 0.6046 0.2427 0.0261 Uiso 1.0 4 calc R . .
H25A H 0.6357 0.7029 0.1390 0.0223 Uiso 1.0 4 calc R . .
H25B H 0.6034 0.7424 0.2123 0.0223 Uiso 1.0 4 calc R . .
H26 H 0.4673 0.7950 -0.1137 0.0305 Uiso 1.0 4 calc R . .
H27 H 1.0153 0.5763 0.4129 0.0490 Uiso 1.0 4 calc R . .
H28A H 0.7469 0.4657 0.1775 0.0378 Uiso 1.0 4 calc R . .
H28B H 0.8073 0.5547 0.1334 0.0378 Uiso 1.0 4 calc R . .
H28C H 0.6091 0.5123 0.1266 0.0378 Uiso 1.0 4 calc R . .
H29 H 0.5543 0.6166 0.5124 0.0463 Uiso 1.0 4 calc R . .
H30A H 0.8226 0.6685 0.5618 0.0782 Uiso 1.0 4 calc R . .
H30B H 0.9699 0.7053 0.5106 0.0782 Uiso 1.0 4 calc R . .
H30C H 0.9906 0.6023 0.5440 0.0782 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O5 1.429(3) yes . .
S1 O6 1.429(3) yes . .
S1 N16 1.611(3) yes . .
S1 C18 1.763(3) yes . .
O2 C20 1.217(4) yes . .
O3 C12 1.221(4) yes . .
O4 C13 1.461(4) yes . .
O4 C20 1.336(4) yes . .
N16 C10 1.476(4) yes . .
N16 C24 1.490(4) yes . .
C7 C8 1.397(4) yes . .
C7 C11 1.382(4) yes . .
C8 C12 1.485(4) yes . .
C8 C15 1.403(4) yes . .
C9 C10 1.519(4) yes . .
C9 C12 1.509(4) yes . .
C9 C25 1.554(4) yes . .
C10 C19 1.527(4) yes . .
C11 C26 1.376(5) yes . .
C13 C21 1.500(5) yes . .
C14 C15 1.376(4) yes . .
C14 C26 1.384(4) yes . .
C17 C18 1.400(4) yes . .
C17 C29 1.384(5) yes . .
C18 C22 1.387(5) yes . .
C19 C20 1.488(4) yes . .
C22 C27 1.383(5) yes . .
C23 C27 1.398(5) yes . .
C23 C29 1.384(6) yes . .
C23 C30 1.504(6) yes . .
C24 C25 1.541(4) yes . .
C24 C28 1.511(5) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O5 S1 O6 120.02(14) yes . . .
O5 S1 N16 106.63(13) yes . . .
O5 S1 C18 108.11(14) yes . . .
O6 S1 N16 108.52(13) yes . . .
O6 S1 C18 105.08(14) yes . . .
N16 S1 C18 108.01(13) yes . . .
C13 O4 C20 116.6(2) yes . . .
S1 N16 C10 122.99(18) yes . . .
S1 N16 C24 121.46(18) yes . . .
C10 N16 C24 113.9(2) yes . . .
C8 C7 C11 120.9(3) yes . . .
C7 C8 C12 119.0(3) yes . . .
C7 C8 C15 118.2(3) yes . . .
C12 C8 C15 122.7(3) yes . . .
C10 C9 C12 113.8(3) yes . . .
C10 C9 C25 103.3(2) yes . . .
C12 C9 C25 111.7(2) yes . . .
N16 C10 C9 102.0(2) yes . . .
N16 C10 C19 114.4(2) yes . . .
C9 C10 C19 111.8(3) yes . . .
C7 C11 C26 119.9(3) yes . . .
O3 C12 C8 120.3(3) yes . . .
O3 C12 C9 121.6(3) yes . . .
C8 C12 C9 118.1(3) yes . . .
O4 C13 C21 111.8(3) yes . . .
C15 C14 C26 120.3(3) yes . . .
C8 C15 C14 120.5(3) yes . . .
C18 C17 C29 119.0(4) yes . . .
S1 C18 C17 119.9(3) yes . . .
S1 C18 C22 119.9(3) yes . . .
C17 C18 C22 120.2(3) yes . . .
C10 C19 C20 111.9(2) yes . . .
O2 C20 O4 122.9(3) yes . . .
O2 C20 C19 124.7(3) yes . . .
O4 C20 C19 112.3(2) yes . . .
C18 C22 C27 119.5(3) yes . . .
C27 C23 C29 118.0(4) yes . . .
C27 C23 C30 120.3(4) yes . . .
C29 C23 C30 121.7(4) yes . . .
N16 C24 C25 101.6(2) yes . . .
N16 C24 C28 112.6(3) yes . . .
C25 C24 C28 112.5(3) yes . . .
C9 C25 C24 104.2(2) yes . . .
C11 C26 C14 120.2(3) yes . . .
C22 C27 C23 121.4(4) yes . . .
C17 C29 C23 121.9(4) yes . . .



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

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

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_SJG-VPS-10-18-A-1
_database_code_depnum_ccdc_archive 'CCDC 1408688'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C17 H21 N O5 S'
_chemical_formula_moiety         'C17 H21 N O5 S'
_chemical_formula_weight         351.42
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.648(5)
_cell_length_b                   8.763(3)
_cell_length_c                   14.280(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.288(11)
_cell_angle_gamma                90.0000
_cell_volume                     1707.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1558
_cell_measurement_theta_min      6.70
_cell_measurement_theta_max      68.50
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744.00
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.908

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54190
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            8397
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_theta_max         68.47
_diffrn_reflns_theta_full        68.47
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3113
_reflns_number_gt                2145
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.2492
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3113
_refine_ls_number_parameters     217
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.17468(6) -0.01926(10) -0.02946(6) 0.0223(4) Uani 1.0 4 d . . .
O1 O 0.21195(17) 0.1127(3) 0.31877(17) 0.0241(7) Uani 1.0 4 d . . .
O2 O 0.06685(19) 0.3950(4) -0.10216(19) 0.0294(7) Uani 1.0 4 d . . .
O3 O 0.2211(2) 0.4790(4) -0.0744(2) 0.0309(7) Uani 1.0 4 d . . .
O4 O 0.08730(18) 0.0148(3) -0.08221(18) 0.0252(7) Uani 1.0 4 d . . .
O5 O 0.26084(19) -0.0667(4) -0.0775(2) 0.0322(7) Uani 1.0 4 d . . .
N1 N 0.2048(2) 0.1379(4) 0.0298(3) 0.0210(7) Uani 1.0 4 d . . .
C1 C 0.2971(3) 0.1411(4) 0.0795(3) 0.0197(8) Uani 1.0 4 d . . .
C2 C 0.3839(3) 0.1467(5) 0.0306(3) 0.0244(8) Uani 1.0 4 d . . .
C3 C 0.4734(3) 0.1487(5) 0.0798(3) 0.0245(9) Uani 1.0 4 d . . .
C4 C 0.4747(3) 0.1452(4) 0.1769(3) 0.0251(9) Uani 1.0 4 d . . .
C5 C 0.3871(3) 0.1417(4) 0.2249(3) 0.0239(9) Uani 1.0 4 d . . .
C6 C 0.2985(3) 0.1415(4) 0.1774(3) 0.0193(8) Uani 1.0 4 d . . .
C7 C 0.2041(3) 0.1467(4) 0.2255(3) 0.0191(8) Uani 1.0 4 d . . .
C8 C 0.1183(3) 0.0904(5) 0.3627(3) 0.0274(9) Uani 1.0 4 d . . .
C9 C 0.0479(3) 0.2173(5) 0.3371(3) 0.0304(9) Uani 1.0 4 d . . .
C10 C 0.0270(3) 0.2175(5) 0.2314(3) 0.0267(9) Uani 1.0 4 d . . .
C11 C 0.1212(3) 0.1879(4) 0.1803(3) 0.0231(8) Uani 1.0 4 d . . .
C12 C 0.1237(3) 0.2200(4) 0.0764(3) 0.0218(8) Uani 1.0 4 d . . .
C13 C 0.1345(3) 0.3910(4) 0.0554(3) 0.0229(8) Uani 1.0 4 d . . .
C14 C 0.1345(3) 0.4209(4) -0.0485(3) 0.0227(8) Uani 1.0 4 d . . .
C15 C 0.2303(4) 0.5078(6) -0.1742(3) 0.0367(11) Uani 1.0 4 d . . .
C16 C 0.3263(4) 0.5904(5) -0.1855(4) 0.0362(10) Uani 1.0 4 d . . .
C17 C 0.1461(3) -0.1587(5) 0.0541(3) 0.0299(9) Uani 1.0 4 d . . .
H2 H 0.3823 0.1491 -0.0360 0.0292 Uiso 1.0 4 calc R . .
H3 H 0.5332 0.1526 0.0470 0.0294 Uiso 1.0 4 calc R . .
H4 H 0.5354 0.1450 0.2107 0.0301 Uiso 1.0 4 calc R . .
H5 H 0.3887 0.1395 0.2915 0.0287 Uiso 1.0 4 calc R . .
H8A H 0.1281 0.0872 0.4316 0.0328 Uiso 1.0 4 calc R . .
H8B H 0.0901 -0.0086 0.3424 0.0328 Uiso 1.0 4 calc R . .
H9A H 0.0764 0.3167 0.3563 0.0365 Uiso 1.0 4 calc R . .
H9B H -0.0141 0.2031 0.3707 0.0365 Uiso 1.0 4 calc R . .
H10A H -0.0217 0.1374 0.2152 0.0320 Uiso 1.0 4 calc R . .
H10B H -0.0006 0.3174 0.2120 0.0320 Uiso 1.0 4 calc R . .
H12 H 0.0603 0.1845 0.0475 0.0261 Uiso 1.0 4 calc R . .
H13A H 0.0798 0.4476 0.0837 0.0275 Uiso 1.0 4 calc R . .
H13B H 0.1966 0.4289 0.0841 0.0275 Uiso 1.0 4 calc R . .
H15A H 0.1751 0.5714 -0.1979 0.0440 Uiso 1.0 4 calc R . .
H15B H 0.2303 0.4105 -0.2095 0.0440 Uiso 1.0 4 calc R . .
H16A H 0.3801 0.5262 -0.1617 0.0434 Uiso 1.0 4 calc R . .
H16B H 0.3253 0.6863 -0.1502 0.0434 Uiso 1.0 4 calc R . .
H16C H 0.3360 0.6125 -0.2519 0.0434 Uiso 1.0 4 calc R . .
H17A H 0.1216 -0.2505 0.0221 0.0358 Uiso 1.0 4 calc R . .
H17B H 0.0957 -0.1193 0.0954 0.0358 Uiso 1.0 4 calc R . .
H17C H 0.2051 -0.1841 0.0912 0.0358 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O4 1.428(3) yes . .
S1 O5 1.437(3) yes . .
S1 N1 1.663(3) yes . .
S1 C17 1.758(5) yes . .
O1 C7 1.367(5) yes . .
O1 C8 1.449(5) yes . .
O2 C14 1.208(5) yes . .
O3 C14 1.347(5) yes . .
O3 C15 1.456(6) yes . .
N1 C1 1.432(5) yes . .
N1 C12 1.490(5) yes . .
C1 C2 1.389(6) yes . .
C1 C6 1.398(5) yes . .
C2 C3 1.397(5) yes . .
C3 C4 1.386(6) yes . .
C4 C5 1.392(6) yes . .
C5 C6 1.373(5) yes . .
C6 C7 1.474(5) yes . .
C7 C11 1.340(5) yes . .
C8 C9 1.510(6) yes . .
C9 C10 1.530(6) yes . .
C10 C11 1.515(6) yes . .
C11 C12 1.511(6) yes . .
C12 C13 1.536(5) yes . .
C13 C14 1.506(6) yes . .
C15 C16 1.509(7) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C12 H12 1.000 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O4 S1 O5 119.43(17) yes . . .
O4 S1 N1 106.80(16) yes . . .
O4 S1 C17 107.95(18) yes . . .
O5 S1 N1 106.71(16) yes . . .
O5 S1 C17 108.63(19) yes . . .
N1 S1 C17 106.65(18) yes . . .
C7 O1 C8 113.6(3) yes . . .
C14 O3 C15 115.5(3) yes . . .
S1 N1 C1 118.2(3) yes . . .
S1 N1 C12 116.8(3) yes . . .
C1 N1 C12 115.0(3) yes . . .
N1 C1 C2 120.1(4) yes . . .
N1 C1 C6 119.2(3) yes . . .
C2 C1 C6 120.6(4) yes . . .
C1 C2 C3 119.6(4) yes . . .
C2 C3 C4 119.6(4) yes . . .
C3 C4 C5 120.2(4) yes . . .
C4 C5 C6 120.8(4) yes . . .
C1 C6 C5 119.2(4) yes . . .
C1 C6 C7 118.2(3) yes . . .
C5 C6 C7 122.6(4) yes . . .
O1 C7 C6 113.4(3) yes . . .
O1 C7 C11 125.1(4) yes . . .
C6 C7 C11 121.5(4) yes . . .
O1 C8 C9 111.0(4) yes . . .
C8 C9 C10 110.1(4) yes . . .
C9 C10 C11 109.5(3) yes . . .
C7 C11 C10 122.1(4) yes . . .
C7 C11 C12 119.0(4) yes . . .
C10 C11 C12 118.6(3) yes . . .
N1 C12 C11 112.5(3) yes . . .
N1 C12 C13 107.9(3) yes . . .
C11 C12 C13 112.2(3) yes . . .
C12 C13 C14 111.4(3) yes . . .
O2 C14 O3 124.0(4) yes . . .
O2 C14 C13 125.2(4) yes . . .
O3 C14 C13 110.8(3) yes . . .
O3 C15 C16 106.3(4) yes . . .
C1 C2 H2 120.198 no . . .
C3 C2 H2 120.204 no . . .
C2 C3 H3 120.198 no . . .
C4 C3 H3 120.203 no . . .
C3 C4 H4 119.910 no . . .
C5 C4 H4 119.912 no . . .
C4 C5 H5 119.605 no . . .
C6 C5 H5 119.590 no . . .
O1 C8 H8A 109.430 no . . .
O1 C8 H8B 109.431 no . . .
C9 C8 H8A 109.430 no . . .
C9 C8 H8B 109.439 no . . .
H8A C8 H8B 108.025 no . . .
C8 C9 H9A 109.644 no . . .
C8 C9 H9B 109.647 no . . .
C10 C9 H9A 109.645 no . . .
C10 C9 H9B 109.637 no . . .
H9A C9 H9B 108.154 no . . .
C9 C10 H10A 109.780 no . . .
C9 C10 H10B 109.778 no . . .
C11 C10 H10A 109.786 no . . .
C11 C10 H10B 109.785 no . . .
H10A C10 H10B 108.239 no . . .
N1 C12 H12 107.998 no . . .
C11 C12 H12 108.003 no . . .
C13 C12 H12 108.004 no . . .
C12 C13 H13A 109.353 no . . .
C12 C13 H13B 109.350 no . . .
C14 C13 H13A 109.351 no . . .
C14 C13 H13B 109.361 no . . .
H13A C13 H13B 107.990 no . . .
O3 C15 H15A 110.467 no . . .
O3 C15 H15B 110.457 no . . .
C16 C15 H15A 110.462 no . . .
C16 C15 H15B 110.461 no . . .
H15A C15 H15B 108.649 no . . .
C15 C16 H16A 109.469 no . . .
C15 C16 H16B 109.467 no . . .
C15 C16 H16C 109.470 no . . .
H16A C16 H16B 109.474 no . . .
H16A C16 H16C 109.473 no . . .
H16B C16 H16C 109.475 no . . .
S1 C17 H17A 109.469 no . . .
S1 C17 H17B 109.469 no . . .
S1 C17 H17C 109.467 no . . .
H17A C17 H17B 109.472 no . . .
H17A C17 H17C 109.472 no . . .
H17B C17 H17C 109.478 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O4 S1 N1 C1 -172.1(2) no . . . .
O4 S1 N1 C12 44.0(3) no . . . .
O5 S1 N1 C1 -43.3(3) no . . . .
O5 S1 N1 C12 172.8(2) no . . . .
C17 S1 N1 C1 72.6(3) no . . . .
C17 S1 N1 C12 -71.3(3) no . . . .
C7 O1 C8 C9 -47.7(4) no . . . .
C8 O1 C7 C6 -169.4(3) no . . . .
C8 O1 C7 C11 13.4(5) no . . . .
C14 O3 C15 C16 172.9(3) no . . . .
C15 O3 C14 O2 -1.1(5) no . . . .
C15 O3 C14 C13 178.1(3) no . . . .
S1 N1 C1 C2 70.0(4) no . . . .
S1 N1 C1 C6 -111.2(3) no . . . .
S1 N1 C12 C11 101.3(3) no . . . .
S1 N1 C12 C13 -134.3(3) no . . . .
C1 N1 C12 C11 -43.7(4) no . . . .
C1 N1 C12 C13 80.7(4) no . . . .
C12 N1 C1 C2 -145.5(3) no . . . .
C12 N1 C1 C6 33.3(4) no . . . .
N1 C1 C2 C3 -179.6(3) no . . . .
N1 C1 C6 C5 178.8(3) no . . . .
N1 C1 C6 C7 -3.2(5) no . . . .
C2 C1 C6 C5 -2.4(5) no . . . .
C2 C1 C6 C7 175.6(3) no . . . .
C6 C1 C2 C3 1.6(5) no . . . .
C1 C2 C3 C4 0.0(6) no . . . .
C2 C3 C4 C5 -0.9(6) no . . . .
C3 C4 C5 C6 0.1(6) no . . . .
C4 C5 C6 C1 1.5(5) no . . . .
C4 C5 C6 C7 -176.4(3) no . . . .
C1 C6 C7 O1 166.2(3) no . . . .
C1 C6 C7 C11 -16.5(5) no . . . .
C5 C6 C7 O1 -15.8(5) no . . . .
C5 C6 C7 C11 161.5(3) no . . . .
O1 C7 C11 C10 6.6(6) no . . . .
O1 C7 C11 C12 -179.2(3) no . . . .
C6 C7 C11 C10 -170.4(3) no . . . .
C6 C7 C11 C12 3.9(5) no . . . .
O1 C8 C9 C10 62.6(4) no . . . .
C8 C9 C10 C11 -41.1(4) no . . . .
C9 C10 C11 C7 8.7(5) no . . . .
C9 C10 C11 C12 -165.5(3) no . . . .
C7 C11 C12 N1 25.6(5) no . . . .
C7 C11 C12 C13 -96.3(4) no . . . .
C10 C11 C12 N1 -159.9(3) no . . . .
C10 C11 C12 C13 78.1(4) no . . . .
N1 C12 C13 C14 56.8(4) no . . . .
C11 C12 C13 C14 -178.7(3) no . . . .
C12 C13 C14 O2 63.1(5) no . . . .
C12 C13 C14 O3 -116.1(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C2 3.300(4) no . .
S1 C11 3.592(4) no . .
O1 C5 2.778(5) no . .
O1 C10 2.939(5) no . .
O2 O4 3.355(4) no . .
O2 N1 3.466(4) no . .
O2 C12 3.061(5) no . .
O2 C15 2.668(6) no . .
O3 N1 3.349(5) no . .
O3 C12 3.419(5) no . .
O4 C12 2.926(5) no . .
O5 C1 2.922(5) no . .
O5 C2 2.930(5) no . .
N1 C7 2.796(5) no . .
N1 C14 2.876(5) no . .
C1 C4 2.767(6) no . .
C1 C11 2.856(6) no . .
C1 C13 3.130(5) no . .
C1 C17 3.353(6) no . .
C2 C5 2.775(6) no . .
C3 C6 2.791(5) no . .
C6 C12 2.844(5) no . .
C6 C13 3.557(5) no . .
C7 C9 2.761(6) no . .
C7 C13 3.359(5) no . .
C8 C11 2.742(6) no . .
C10 C13 3.309(6) no . .
C11 C17 3.552(6) no . .
C12 C17 3.349(6) no . .
O1 C13 3.350(5) no . 2_545
O1 C17 3.302(5) no . 2_555
O2 C4 3.389(5) no . 4_454
O2 C5 3.456(5) no . 4_454
O2 C13 3.406(5) no . 3_565
O4 O4 3.393(4) no . 3_555
O4 C10 3.311(5) no . 3_555
O4 C12 3.542(5) no . 3_555
O4 C17 3.458(5) no . 3_555
O5 C16 3.502(6) no . 1_545
C3 C3 3.549(6) no . 3_655
C4 O2 3.389(5) no . 4_555
C4 C16 3.570(6) no . 3_665
C5 O2 3.456(5) no . 4_555
C10 O4 3.311(5) no . 3_555
C12 O4 3.542(5) no . 3_555
C13 O1 3.350(5) no . 2_555
C13 O2 3.406(5) no . 3_565
C16 O5 3.502(6) no . 1_565
C16 C4 3.570(6) no . 3_665
C17 O1 3.302(5) no . 2_545
C17 O4 3.458(5) no . 3_555
S1 H2 3.1975 no . .
S1 H12 2.6284 no . .
O1 H5 2.4628 no . .
O1 H9A 2.6361 no . .
O1 H9B 3.2863 no . .
O1 H10A 3.4915 no . .
O2 H12 2.8263 no . .
O2 H13A 2.6950 no . .
O2 H13B 3.1760 no . .
O2 H15A 2.5558 no . .
O2 H15B 2.7378 no . .
O3 H13A 3.0145 no . .
O3 H13B 2.3375 no . .
O3 H16A 2.5604 no . .
O3 H16B 2.5607 no . .
O3 H16C 3.2295 no . .
O4 H12 2.4099 no . .
O4 H17A 2.7954 no . .
O4 H17B 2.7955 no . .
O4 H17C 3.4029 no . .
O5 H2 2.5753 no . .
O5 H17A 2.8896 no . .
O5 H17B 3.4123 no . .
O5 H17C 2.7436 no . .
N1 H2 2.6196 no . .
N1 H13A 3.3052 no . .
N1 H13B 2.6690 no . .
N1 H17A 3.5887 no . .
N1 H17B 2.8699 no . .
N1 H17C 2.9547 no . .
C1 H3 3.2674 no . .
C1 H5 3.2492 no . .
C1 H12 3.2751 no . .
C1 H13B 2.8724 no . .
C1 H17B 3.5835 no . .
C1 H17C 3.1199 no . .
C2 H4 3.2638 no . .
C3 H5 3.2613 no . .
C4 H2 3.2640 no . .
C5 H3 3.2659 no . .
C6 H2 3.2785 no . .
C6 H4 3.2572 no . .
C6 H13B 3.1578 no . .
C6 H17C 3.3480 no . .
C7 H5 2.6698 no . .
C7 H8A 3.1851 no . .
C7 H8B 2.6792 no . .
C7 H9A 2.9818 no . .
C7 H10A 3.0831 no . .
C7 H10B 3.1717 no . .
C7 H12 3.1932 no . .
C7 H13B 3.1925 no . .
C7 H17B 3.3091 no . .
C7 H17C 3.4756 no . .
C8 H10A 2.8417 no . .
C8 H10B 3.3270 no . .
C10 H8A 3.3478 no . .
C10 H8B 2.6683 no . .
C10 H12 2.6903 no . .
C10 H13A 3.0167 no . .
C11 H8B 2.9233 no . .
C11 H9A 2.8339 no . .
C11 H9B 3.3232 no . .
C11 H13A 2.7139 no . .
C11 H13B 2.7331 no . .
C11 H17B 2.9695 no . .
C12 H10A 2.9265 no . .
C12 H10B 2.7386 no . .
C12 H17B 3.0109 no . .
C13 H10B 3.0007 no . .
C14 H12 2.6938 no . .
C14 H15A 2.5794 no . .
C14 H15B 2.6719 no . .
C17 H12 3.2280 no . .
H2 H3 2.3528 no . .
H3 H4 2.3372 no . .
H4 H5 2.3347 no . .
H8A H9A 2.3797 no . .
H8A H9B 2.3411 no . .
H8B H9A 2.8635 no . .
H8B H9B 2.3775 no . .
H8B H10A 2.6713 no . .
H9A H10A 2.8634 no . .
H9A H10B 2.2928 no . .
H9B H10A 2.2940 no . .
H9B H10B 2.4888 no . .
H10A H12 2.6978 no . .
H10A H13A 3.5988 no . .
H10A H17B 3.2672 no . .
H10B H12 2.7662 no . .
H10B H13A 2.4398 no . .
H10B H13B 3.4281 no . .
H12 H13A 2.3762 no . .
H12 H13B 2.8769 no . .
H12 H17B 2.7879 no . .
H15A H16A 2.8616 no . .
H15A H16B 2.3694 no . .
H15A H16C 2.3708 no . .
H15B H16A 2.3696 no . .
H15B H16B 2.8616 no . .
H15B H16C 2.3707 no . .
S1 H10A 3.4954 no . 3_555
S1 H12 3.5231 no . 3_555
S1 H16C 3.3283 no . 2_544
O1 H13A 3.4545 no . 2_545
O1 H13B 2.4487 no . 2_545
O1 H17A 3.3950 no . 2_555
O1 H17C 2.4575 no . 2_555
O2 H4 2.7205 no . 4_454
O2 H5 2.8544 no . 4_454
O2 H10B 3.0920 no . 3_565
O2 H13A 2.4500 no . 3_565
O2 H16C 3.5149 no . 2_544
O2 H17A 3.1080 no . 3_555
O2 H17B 3.2830 no . 3_555
O3 H8A 3.0171 no . 2_555
O3 H17A 3.0729 no . 1_565
O4 H10A 2.4721 no . 3_555
O4 H12 2.7202 no . 3_555
O4 H16C 2.7476 no . 2_544
O4 H17B 2.6626 no . 3_555
O5 H3 2.9333 no . 3_655
O5 H4 3.4718 no . 3_655
O5 H15A 3.5553 no . 2_544
O5 H15B 3.0529 no . 2_544
O5 H16B 2.5641 no . 1_545
O5 H16C 3.1618 no . 2_544
C1 H9A 3.4401 no . 2_545
C2 H3 3.0731 no . 3_655
C2 H8B 3.5377 no . 2_555
C2 H9A 3.3507 no . 2_545
C2 H9B 3.0046 no . 4_554
C3 H2 3.3372 no . 3_655
C3 H3 3.2021 no . 3_655
C3 H8B 3.3235 no . 2_555
C3 H9A 3.1289 no . 2_545
C3 H9A 3.5299 no . 4_554
C3 H9B 3.2645 no . 4_554
C3 H16B 3.2437 no . 3_665
C4 H8B 3.1705 no . 2_555
C4 H9A 2.9968 no . 2_545
C4 H10B 3.2968 no . 2_545
C4 H16A 3.5053 no . 3_665
C4 H16B 3.1352 no . 3_665
C4 H16C 3.4950 no . 3_665
C5 H8B 3.2289 no . 2_555
C5 H9A 3.1195 no . 2_545
C5 H10B 3.3504 no . 2_545
C5 H13A 3.2424 no . 2_545
C5 H13B 3.5150 no . 2_545
C5 H17B 3.3159 no . 2_555
C5 H17C 3.3097 no . 2_555
C6 H8B 3.4370 no . 2_555
C6 H9A 3.3589 no . 2_545
C7 H13B 3.5645 no . 2_545
C7 H17C 3.2306 no . 2_555
C8 H13B 2.9791 no . 2_545
C8 H16A 3.4176 no . 4_455
C8 H17C 3.1739 no . 2_555
C9 H2 3.1544 no . 4_455
C9 H3 3.2178 no . 4_455
C9 H16A 3.1300 no . 4_455
C10 H15A 3.3462 no . 3_565
C10 H16A 3.3236 no . 4_455
C13 H5 3.1073 no . 2_555
C13 H17A 3.1809 no . 1_565
C14 H13A 3.1734 no . 3_565
C14 H17A 3.0571 no . 1_565
C15 H4 3.3725 no . 4_454
C15 H10B 3.5193 no . 3_565
C16 H3 3.5339 no . 3_665
C16 H4 3.0154 no . 3_665
C16 H9B 3.4531 no . 4_554
C16 H10A 3.2296 no . 4_554
C16 H15B 3.2652 no . 2_554
C17 H5 2.8747 no . 2_545
C17 H12 3.1479 no . 3_555
C17 H13A 3.5941 no . 1_545
H2 C3 3.3372 no . 3_655
H2 C9 3.1544 no . 4_554
H2 H3 2.8900 no . 3_655
H2 H9A 3.1085 no . 4_554
H2 H9B 2.3535 no . 4_554
H3 O5 2.9333 no . 3_655
H3 C2 3.0731 no . 3_655
H3 C3 3.2021 no . 3_655
H3 C9 3.2178 no . 4_554
H3 C16 3.5339 no . 3_665
H3 H2 2.8900 no . 3_655
H3 H3 3.1173 no . 3_655
H3 H8A 3.1135 no . 4_554
H3 H9A 3.5918 no . 2_545
H3 H9A 2.8126 no . 4_554
H3 H9B 2.8778 no . 4_554
H3 H16A 3.4523 no . 3_665
H3 H16B 2.7872 no . 3_665
H4 O2 2.7205 no . 4_555
H4 O5 3.4718 no . 3_655
H4 C15 3.3725 no . 4_555
H4 C16 3.0154 no . 3_665
H4 H8B 3.5583 no . 2_555
H4 H9A 3.3849 no . 2_545
H4 H10B 3.1165 no . 2_545
H4 H15A 2.9711 no . 4_555
H4 H15B 2.9109 no . 4_555
H4 H16A 3.1865 no . 3_665
H4 H16B 2.5729 no . 3_665
H4 H16C 2.8102 no . 3_665
H5 O2 2.8544 no . 4_555
H5 C13 3.1073 no . 2_545
H5 C17 2.8747 no . 2_555
H5 H9A 3.5674 no . 2_545
H5 H10B 3.2104 no . 2_545
H5 H13A 2.4817 no . 2_545
H5 H13B 2.8295 no . 2_545
H5 H17A 2.8376 no . 2_555
H5 H17B 2.6660 no . 2_555
H5 H17C 2.6324 no . 2_555
H8A O3 3.0171 no . 2_545
H8A H3 3.1135 no . 4_455
H8A H13B 2.7787 no . 2_545
H8A H16A 3.3339 no . 2_545
H8A H16B 3.2884 no . 2_545
H8A H17C 3.0552 no . 2_555
H8B C2 3.5377 no . 2_545
H8B C3 3.3235 no . 2_545
H8B C4 3.1705 no . 2_545
H8B C5 3.2289 no . 2_545
H8B C6 3.4370 no . 2_545
H8B H4 3.5583 no . 2_545
H8B H13B 3.1216 no . 2_545
H8B H16A 2.8683 no . 4_455
H9A C1 3.4401 no . 2_555
H9A C2 3.3507 no . 2_555
H9A C3 3.1289 no . 2_555
H9A C3 3.5299 no . 4_455
H9A C4 2.9968 no . 2_555
H9A C5 3.1195 no . 2_555
H9A C6 3.3589 no . 2_555
H9A H2 3.1085 no . 4_455
H9A H3 3.5918 no . 2_555
H9A H3 2.8126 no . 4_455
H9A H4 3.3849 no . 2_555
H9A H5 3.5674 no . 2_555
H9A H17C 3.0577 no . 2_555
H9B C2 3.0046 no . 4_455
H9B C3 3.2645 no . 4_455
H9B C16 3.4531 no . 4_455
H9B H2 2.3535 no . 4_455
H9B H3 2.8778 no . 4_455
H9B H16A 2.5109 no . 4_455
H10A S1 3.4954 no . 3_555
H10A O4 2.4721 no . 3_555
H10A C16 3.2296 no . 4_455
H10A H15A 3.3067 no . 3_565
H10A H15B 3.5995 no . 4_455
H10A H16A 2.6545 no . 4_455
H10A H16C 2.9714 no . 4_455
H10B O2 3.0920 no . 3_565
H10B C4 3.2968 no . 2_555
H10B C5 3.3504 no . 2_555
H10B C15 3.5193 no . 3_565
H10B H4 3.1165 no . 2_555
H10B H5 3.2104 no . 2_555
H10B H15A 2.5768 no . 3_565
H12 S1 3.5231 no . 3_555
H12 O4 2.7202 no . 3_555
H12 C17 3.1479 no . 3_555
H12 H17A 2.7165 no . 3_555
H12 H17B 2.9714 no . 3_555
H13A O1 3.4545 no . 2_555
H13A O2 2.4500 no . 3_565
H13A C5 3.2424 no . 2_555
H13A C14 3.1734 no . 3_565
H13A C17 3.5941 no . 1_565
H13A H5 2.4817 no . 2_555
H13A H13A 3.3264 no . 3_565
H13A H17A 2.8495 no . 1_565
H13A H17A 3.5545 no . 3_555
H13B O1 2.4487 no . 2_555
H13B C5 3.5150 no . 2_555
H13B C7 3.5645 no . 2_555
H13B C8 2.9791 no . 2_555
H13B H5 2.8295 no . 2_555
H13B H8A 2.7787 no . 2_555
H13B H8B 3.1216 no . 2_555
H13B H17A 3.1110 no . 1_565
H13B H17C 3.3945 no . 1_565
H15A O5 3.5553 no . 2_554
H15A C10 3.3462 no . 3_565
H15A H4 2.9711 no . 4_454
H15A H10A 3.3067 no . 3_565
H15A H10B 2.5768 no . 3_565
H15A H15B 3.5105 no . 2_554
H15A H17A 3.5971 no . 1_565
H15B O5 3.0529 no . 2_554
H15B C16 3.2652 no . 2_544
H15B H4 2.9109 no . 4_454
H15B H10A 3.5995 no . 4_554
H15B H15A 3.5105 no . 2_544
H15B H16B 2.8956 no . 2_544
H15B H16C 2.8143 no . 2_544
H16A C4 3.5053 no . 3_665
H16A C8 3.4176 no . 4_554
H16A C9 3.1300 no . 4_554
H16A C10 3.3236 no . 4_554
H16A H3 3.4523 no . 3_665
H16A H4 3.1865 no . 3_665
H16A H8A 3.3339 no . 2_555
H16A H8B 2.8683 no . 4_554
H16A H9B 2.5109 no . 4_554
H16A H10A 2.6545 no . 4_554
H16B O5 2.5641 no . 1_565
H16B C3 3.2437 no . 3_665
H16B C4 3.1352 no . 3_665
H16B H3 2.7872 no . 3_665
H16B H4 2.5729 no . 3_665
H16B H8A 3.2884 no . 2_555
H16B H15B 2.8956 no . 2_554
H16C S1 3.3283 no . 2_554
H16C O2 3.5149 no . 2_554
H16C O4 2.7476 no . 2_554
H16C O5 3.1618 no . 2_554
H16C C4 3.4950 no . 3_665
H16C H4 2.8102 no . 3_665
H16C H10A 2.9714 no . 4_554
H16C H15B 2.8143 no . 2_554
H17A O1 3.3950 no . 2_545
H17A O2 3.1080 no . 3_555
H17A O3 3.0729 no . 1_545
H17A C13 3.1809 no . 1_545
H17A C14 3.0571 no . 1_545
H17A H5 2.8376 no . 2_545
H17A H12 2.7165 no . 3_555
H17A H13A 2.8495 no . 1_545
H17A H13A 3.5545 no . 3_555
H17A H13B 3.1110 no . 1_545
H17A H15A 3.5971 no . 1_545
H17B O2 3.2830 no . 3_555
H17B O4 2.6626 no . 3_555
H17B C5 3.3159 no . 2_545
H17B H5 2.6660 no . 2_545
H17B H12 2.9714 no . 3_555
H17C O1 2.4575 no . 2_545
H17C C5 3.3097 no . 2_545
H17C C7 3.2306 no . 2_545
H17C C8 3.1739 no . 2_545
H17C H5 2.6324 no . 2_545
H17C H8A 3.0552 no . 2_545
H17C H9A 3.0577 no . 2_545
H17C H13B 3.3945 no . 1_545

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

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

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1408689'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H27 N O6 S'
_chemical_formula_sum            'C23 H27 N O6 S'
_chemical_formula_weight         445.51
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2174(11)
_cell_length_b                   25.204(4)
_cell_length_c                   10.5671(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.161(3)
_cell_angle_gamma                90
_cell_volume                     2179.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7391
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22349
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.119
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3531
_reflns_number_total             3827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+2.5936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1246
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B)
2.c Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C)
2.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.61894(6) 0.31153(2) 0.44284(5) 0.01322(16) Uani 1 1 d . . . . .
O1 O 0.63949(19) 0.32874(6) 0.31618(14) 0.0181(3) Uani 1 1 d . . . . .
O2 O 0.47479(18) 0.28252(6) 0.46770(14) 0.0178(3) Uani 1 1 d . . . . .
O3 O 0.7564(2) 0.45987(6) 0.52654(14) 0.0203(4) Uani 1 1 d . . . . .
O4 O 0.9327(2) 0.58951(6) 0.62225(16) 0.0228(4) Uani 1 1 d . . . . .
O5 O 1.1771(2) 0.48527(7) 0.96179(17) 0.0351(5) Uani 1 1 d . . . . .
O6 O 1.0426(2) 0.44496(6) 0.79514(15) 0.0252(4) Uani 1 1 d . . . . .
N1 N 0.6275(2) 0.36642(7) 0.52499(16) 0.0149(4) Uani 1 1 d . . . . .
H1 H 0.6519 0.3950 0.4829 0.018 Uiso 1 1 calc R . . . .
C1 C 0.6015(2) 0.37470(8) 0.65346(19) 0.0133(4) Uani 1 1 d . . . . .
C2 C 0.5316(3) 0.33601(8) 0.7262(2) 0.0162(5) Uani 1 1 d . . . . .
H2 H 0.5014 0.3027 0.6893 0.019 Uiso 1 1 calc R . . . .
C3 C 0.5062(3) 0.34598(9) 0.8522(2) 0.0170(5) Uani 1 1 d . . . . .
H3 H 0.4598 0.3190 0.9005 0.020 Uiso 1 1 calc R . . . .
C4 C 0.5468(3) 0.39455(9) 0.9094(2) 0.0153(4) Uani 1 1 d . . . . .
C5 C 0.6165(3) 0.43272(8) 0.8365(2) 0.0156(5) Uani 1 1 d . . . . .
H5 H 0.6450 0.4660 0.8743 0.019 Uiso 1 1 calc R . . . .
C6 C 0.6467(3) 0.42427(8) 0.7096(2) 0.0136(4) Uani 1 1 d . . . . .
C7 C 0.5183(3) 0.40596(9) 1.0464(2) 0.0205(5) Uani 1 1 d . . . . .
H7A H 0.4686 0.3749 1.0832 0.025 Uiso 1 1 calc R . . . .
H7B H 0.6229 0.4139 1.0948 0.025 Uiso 1 1 calc R . . . .
H7C H 0.4451 0.4365 1.0499 0.025 Uiso 1 1 calc R . . . .
C8 C 0.7906(3) 0.27398(8) 0.50022(19) 0.0130(4) Uani 1 1 d . . . . .
C9 C 0.9446(3) 0.29021(9) 0.4696(2) 0.0163(5) Uani 1 1 d . . . . .
H9 H 0.9556 0.3198 0.4152 0.020 Uiso 1 1 calc R . . . .
C10 C 1.0811(3) 0.26250(9) 0.5199(2) 0.0183(5) Uani 1 1 d . . . . .
H10 H 1.1864 0.2730 0.4989 0.022 Uiso 1 1 calc R . . . .
C11 C 1.0662(3) 0.21943(9) 0.6008(2) 0.0181(5) Uani 1 1 d . . . . .
C12 C 0.9115(3) 0.20350(9) 0.6279(2) 0.0180(5) Uani 1 1 d . . . . .
H12 H 0.9001 0.1736 0.6811 0.022 Uiso 1 1 calc R . . . .
C13 C 0.7729(3) 0.23061(8) 0.5785(2) 0.0157(4) Uani 1 1 d . . . . .
H13 H 0.6675 0.2196 0.5980 0.019 Uiso 1 1 calc R . . . .
C14 C 1.2170(3) 0.19201(10) 0.6613(2) 0.0272(6) Uani 1 1 d . . . . .
H14A H 1.3145 0.2084 0.6313 0.033 Uiso 1 1 calc R . . . .
H14B H 1.2207 0.1954 0.7539 0.033 Uiso 1 1 calc R . . . .
H14C H 1.2136 0.1544 0.6380 0.033 Uiso 1 1 calc R . . . .
C15 C 0.7288(3) 0.46605(8) 0.6387(2) 0.0142(4) Uani 1 1 d . . . . .
C16 C 0.7739(3) 0.51933(8) 0.6991(2) 0.0162(5) Uani 1 1 d . . . . .
H16 H 0.7628 0.5187 0.7925 0.019 Uiso 1 1 calc R . . . .
C17 C 0.6630(3) 0.56246(9) 0.6322(2) 0.0190(5) Uani 1 1 d . . . . .
H17A H 0.5697 0.5464 0.5800 0.023 Uiso 1 1 calc R . . . .
H17B H 0.6207 0.5870 0.6947 0.023 Uiso 1 1 calc R . . . .
C18 C 0.7776(3) 0.59092(9) 0.5495(2) 0.0219(5) Uani 1 1 d . . . . .
H18A H 0.7823 0.5724 0.4674 0.026 Uiso 1 1 calc R . . . .
H18B H 0.7416 0.6280 0.5329 0.026 Uiso 1 1 calc R . . . .
C19 C 0.9494(3) 0.53628(9) 0.6710(2) 0.0201(5) Uani 1 1 d . . . . .
H19 H 0.9902 0.5124 0.6053 0.024 Uiso 1 1 calc R . . . .
C20 C 1.0728(3) 0.53890(10) 0.7859(2) 0.0253(5) Uani 1 1 d . . . . .
H20A H 1.0350 0.5656 0.8454 0.030 Uiso 1 1 calc R . . . .
H20B H 1.1777 0.5517 0.7579 0.030 Uiso 1 1 calc R . . . .
C21 C 1.1046(3) 0.48732(9) 0.8579(2) 0.0222(5) Uani 1 1 d . . . . .
C22 C 1.0589(4) 0.39390(10) 0.8617(2) 0.0293(6) Uani 1 1 d . . . . .
H22A H 0.9726 0.3902 0.9207 0.035 Uiso 1 1 calc R . . . .
H22B H 1.1666 0.3916 0.9115 0.035 Uiso 1 1 calc R . . . .
C23 C 1.0430(3) 0.35127(11) 0.7642(3) 0.0338(6) Uani 1 1 d . . . . .
H23A H 1.0535 0.3166 0.8061 0.041 Uiso 1 1 calc R . . . .
H23B H 0.9359 0.3538 0.7157 0.041 Uiso 1 1 calc R . . . .
H23C H 1.1292 0.3553 0.7066 0.041 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
S2 O1 1.4314(16) . ?
S2 O2 1.4361(16) . ?
S2 N1 1.6314(18) . ?
S2 C8 1.760(2) . ?
O3 C15 1.236(3) . ?
O4 C18 1.429(3) . ?
O4 C19 1.439(3) . ?
O5 C21 1.202(3) . ?
O6 C21 1.334(3) . ?
O6 C22 1.467(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.409(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.418(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 C5 1.388(3) . ?
C4 C7 1.515(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C15 1.489(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.395(3) . ?
C8 C13 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 C12 1.388(3) . ?
C11 C14 1.510(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.518(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.548(3) . ?
C16 C19 1.558(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.512(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.486(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O1 S2 O2 119.60(9) . . ?
O1 S2 N1 103.74(9) . . ?
O1 S2 C8 109.07(9) . . ?
O2 S2 N1 109.34(9) . . ?
O2 S2 C8 108.16(10) . . ?
N1 S2 C8 106.13(10) . . ?
C18 O4 C19 105.50(16) . . ?
C21 O6 C22 116.73(18) . . ?
S2 N1 H1 115.3 . . ?
C1 N1 S2 129.45(15) . . ?
C1 N1 H1 115.3 . . ?
N1 C1 C6 118.51(18) . . ?
C2 C1 N1 122.17(19) . . ?
C2 C1 C6 119.32(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C7 122.04(19) . . ?
C5 C4 C3 117.56(19) . . ?
C5 C4 C7 120.4(2) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.9(2) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C15 121.71(18) . . ?
C5 C6 C1 118.19(19) . . ?
C5 C6 C15 120.08(19) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 S2 118.54(16) . . ?
C13 C8 S2 120.37(16) . . ?
C13 C8 C9 121.03(19) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C14 120.2(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C14 120.8(2) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 119.1(2) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C6 121.61(19) . . ?
O3 C15 C16 117.08(18) . . ?
C6 C15 C16 121.23(18) . . ?
C15 C16 H16 111.1 . . ?
C15 C16 C17 108.53(18) . . ?
C15 C16 C19 110.97(18) . . ?
C17 C16 H16 111.1 . . ?
C17 C16 C19 103.75(17) . . ?
C19 C16 H16 111.1 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 C16 102.93(18) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
O4 C18 C17 104.37(18) . . ?
O4 C18 H18A 110.9 . . ?
O4 C18 H18B 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
O4 C19 C16 105.30(17) . . ?
O4 C19 H19 109.9 . . ?
O4 C19 C20 106.38(18) . . ?
C16 C19 H19 109.9 . . ?
C20 C19 C16 115.13(19) . . ?
C20 C19 H19 109.9 . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
C19 C20 C21 116.0(2) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
O5 C21 O6 123.7(2) . . ?
O5 C21 C20 122.9(2) . . ?
O6 C21 C20 113.3(2) . . ?
O6 C22 H22A 110.2 . . ?
O6 C22 H22B 110.2 . . ?
O6 C22 C23 107.7(2) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 N1 C1 C2 -12.7(3) . . . . ?
S2 N1 C1 C6 167.98(16) . . . . ?
S2 C8 C9 C10 176.65(16) . . . . ?
S2 C8 C13 C12 -176.50(16) . . . . ?
O1 S2 N1 C1 174.22(18) . . . . ?
O1 S2 C8 C9 38.77(19) . . . . ?
O1 S2 C8 C13 -143.94(17) . . . . ?
O2 S2 N1 C1 45.6(2) . . . . ?
O2 S2 C8 C9 170.33(16) . . . . ?
O2 S2 C8 C13 -12.4(2) . . . . ?
O3 C15 C16 C17 66.1(2) . . . . ?
O3 C15 C16 C19 -47.3(3) . . . . ?
O4 C19 C20 C21 177.09(19) . . . . ?
N1 S2 C8 C9 -72.43(18) . . . . ?
N1 S2 C8 C13 104.86(18) . . . . ?
N1 C1 C2 C3 -179.16(19) . . . . ?
N1 C1 C6 C5 178.34(18) . . . . ?
N1 C1 C6 C15 -3.6(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C6 C15 O3 2.3(3) . . . . ?
C1 C6 C15 C16 178.94(19) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C2 C1 C6 C15 177.1(2) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C4 C7 179.5(2) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C5 C6 C15 -177.2(2) . . . . ?
C5 C6 C15 O3 -179.7(2) . . . . ?
C5 C6 C15 C16 -3.0(3) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C15 C16 C17 -110.7(2) . . . . ?
C6 C15 C16 C19 135.9(2) . . . . ?
C7 C4 C5 C6 179.6(2) . . . . ?
C8 S2 N1 C1 -70.9(2) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C8 C13 C12 0.7(3) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C9 C10 C11 C14 -176.0(2) . . . . ?
C10 C11 C12 C13 -1.7(3) . . . . ?
C11 C12 C13 C8 0.5(3) . . . . ?
C13 C8 C9 C10 -0.6(3) . . . . ?
C14 C11 C12 C13 176.1(2) . . . . ?
C15 C16 C17 C18 -105.4(2) . . . . ?
C15 C16 C19 O4 129.08(18) . . . . ?
C15 C16 C19 C20 -114.1(2) . . . . ?
C16 C17 C18 O4 -34.4(2) . . . . ?
C16 C19 C20 C21 60.9(3) . . . . ?
C17 C16 C19 O4 12.7(2) . . . . ?
C17 C16 C19 C20 129.5(2) . . . . ?
C18 O4 C19 C16 -35.4(2) . . . . ?
C18 O4 C19 C20 -158.01(19) . . . . ?
C19 O4 C18 C17 44.3(2) . . . . ?
C19 C16 C17 C18 12.7(2) . . . . ?
C19 C20 C21 O5 -166.9(2) . . . . ?
C19 C20 C21 O6 12.4(3) . . . . ?
C21 O6 C22 C23 -158.7(2) . . . . ?
C22 O6 C21 O5 3.1(3) . . . . ?
C22 O6 C21 C20 -176.2(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SJG-VPS-Me-INDOLINE-CH2-PH
_database_code_depnum_ccdc_archive 'CCDC 1408690'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H29 N O4 S'
_chemical_formula_moiety         'C27 H29 N O4 S'
_chemical_formula_weight         463.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.050(2)
_cell_length_b                   16.385(4)
_cell_length_c                   18.274(5)
_cell_angle_alpha                94.603(4)
_cell_angle_beta                 93.801(5)
_cell_angle_gamma                94.487(4)
_cell_volume                     2388.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7741
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      29.20
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984.00
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            21364
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8391
_reflns_number_gt                6888
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1255
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8391
_refine_ls_number_parameters     595
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0628P)²+0.9707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.09489(6) 0.62863(3) -0.09888(3) 0.02038(14) Uani 1.0 2 d . . .
S2 S -0.03863(6) 0.87503(3) 0.56513(3) 0.01986(14) Uani 1.0 2 d . . .
O1 O -0.07762(19) 0.58683(9) -0.16958(8) 0.0258(4) Uani 1.0 2 d . . .
O2 O -0.24453(18) 0.61425(9) -0.06200(9) 0.0264(4) Uani 1.0 2 d . . .
O3 O -0.3124(2) 0.95245(9) 0.00362(9) 0.0311(4) Uani 1.0 2 d . . .
O4 O -0.37110(18) 0.83479(9) 0.05515(8) 0.0221(4) Uani 1.0 2 d . . .
O5 O 0.10522(18) 0.89029(9) 0.52464(9) 0.0262(4) Uani 1.0 2 d . . .
O6 O -0.05561(19) 0.92131(9) 0.63366(8) 0.0269(4) Uani 1.0 2 d . . .
O7 O 0.2620(2) 0.56597(9) 0.48292(8) 0.0283(4) Uani 1.0 2 d . . .
O8 O 0.25858(18) 0.67753(9) 0.41927(8) 0.0223(4) Uani 1.0 2 d . . .
N1 N -0.0772(2) 0.72780(10) -0.10939(9) 0.0186(4) Uani 1.0 2 d . . .
N2 N -0.0411(2) 0.77814(10) 0.58250(9) 0.0185(4) Uani 1.0 2 d . . .
C1 C 0.0566(3) 0.60176(12) 0.03474(12) 0.0221(5) Uani 1.0 2 d . . .
C2 C 0.1964(3) 0.59372(13) 0.08135(13) 0.0250(5) Uani 1.0 2 d . . .
C3 C 0.3560(3) 0.59620(13) 0.05549(13) 0.0247(5) Uani 1.0 2 d . . .
C4 C 0.3719(3) 0.60554(14) -0.01862(13) 0.0265(6) Uani 1.0 2 d . . .
C5 C 0.2343(3) 0.61249(13) -0.06634(13) 0.0245(5) Uani 1.0 2 d . . .
C6 C 0.0768(3) 0.61140(12) -0.03932(12) 0.0195(5) Uani 1.0 2 d . . .
C7 C 0.5070(3) 0.58699(16) 0.10604(14) 0.0353(6) Uani 1.0 2 d . . .
C8 C 0.0578(3) 0.76464(12) -0.14649(11) 0.0179(5) Uani 1.0 2 d . . .
C9 C 0.1129(3) 0.73927(13) -0.21467(11) 0.0215(5) Uani 1.0 2 d . . .
C10 C 0.2410(3) 0.78786(14) -0.24081(12) 0.0238(5) Uani 1.0 2 d . . .
C11 C 0.3123(3) 0.86071(13) -0.20235(12) 0.0225(5) Uani 1.0 2 d . . .
C12 C 0.4423(3) 0.91466(15) -0.23566(14) 0.0341(6) Uani 1.0 2 d . . .
C13 C 0.2547(3) 0.88406(13) -0.13383(12) 0.0210(5) Uani 1.0 2 d . . .
C14 C 0.1270(3) 0.83633(12) -0.10642(11) 0.0178(5) Uani 1.0 2 d . . .
C15 C 0.0454(3) 0.84973(12) -0.03480(11) 0.0174(5) Uani 1.0 2 d . . .
C16 C -0.1085(3) 0.78576(12) -0.04495(11) 0.0176(5) Uani 1.0 2 d . . .
C17 C -0.2748(3) 0.82275(13) -0.06349(11) 0.0198(5) Uani 1.0 2 d . . .
C18 C -0.3208(3) 0.87876(13) 0.00041(12) 0.0196(5) Uani 1.0 2 d . . .
C19 C -0.4108(3) 0.88233(13) 0.12149(11) 0.0226(5) Uani 1.0 2 d . . .
C20 C -0.4751(3) 0.82173(15) 0.17262(12) 0.0299(6) Uani 1.0 2 d . . .
C21 C 0.1666(3) 0.83834(13) 0.03207(11) 0.0209(5) Uani 1.0 2 d . . .
C22 C 0.1046(3) 0.86743(13) 0.10533(11) 0.0185(5) Uani 1.0 2 d . . .
C23 C 0.1069(3) 0.95173(13) 0.12502(12) 0.0229(5) Uani 1.0 2 d . . .
C24 C 0.0541(3) 0.98104(13) 0.19201(12) 0.0233(5) Uani 1.0 2 d . . .
C25 C -0.0020(3) 0.92715(13) 0.24111(12) 0.0227(5) Uani 1.0 2 d . . .
C26 C -0.0053(3) 0.84337(14) 0.22254(12) 0.0241(5) Uani 1.0 2 d . . .
C27 C 0.0469(3) 0.81354(13) 0.15480(12) 0.0229(5) Uani 1.0 2 d . . .
C28 C -0.6551(3) 0.91277(16) 0.36619(14) 0.0357(6) Uani 1.0 2 d . . .
C29 C -0.5003(3) 0.90133(13) 0.41480(13) 0.0248(5) Uani 1.0 2 d . . .
C30 C -0.5120(3) 0.89192(14) 0.48924(13) 0.0283(6) Uani 1.0 2 d . . .
C31 C -0.3726(3) 0.88353(14) 0.53502(13) 0.0261(6) Uani 1.0 2 d . . .
C32 C -0.2163(3) 0.88461(12) 0.50629(11) 0.0187(5) Uani 1.0 2 d . . .
C33 C -0.2013(3) 0.89357(14) 0.43229(12) 0.0255(6) Uani 1.0 2 d . . .
C34 C -0.3431(3) 0.90213(15) 0.38684(13) 0.0291(6) Uani 1.0 2 d . . .
C35 C -0.1620(3) 0.74010(13) 0.62633(11) 0.0186(5) Uani 1.0 2 d . . .
C36 C -0.2228(3) 0.77202(14) 0.69113(12) 0.0221(5) Uani 1.0 2 d . . .
C37 C -0.3326(3) 0.72084(14) 0.72570(12) 0.0236(5) Uani 1.0 2 d . . .
C38 C -0.3799(3) 0.63975(14) 0.69873(12) 0.0241(5) Uani 1.0 2 d . . .
C39 C -0.4928(3) 0.58531(16) 0.74051(13) 0.0346(6) Uani 1.0 2 d . . .
C40 C -0.3179(3) 0.60975(13) 0.63312(11) 0.0219(5) Uani 1.0 2 d . . .
C41 C -0.2092(3) 0.66017(13) 0.59700(11) 0.0184(5) Uani 1.0 2 d . . .
C42 C -0.1345(3) 0.64268(13) 0.52439(11) 0.0181(5) Uani 1.0 2 d . . .
C43 C -0.2700(3) 0.63674(13) 0.46040(11) 0.0205(5) Uani 1.0 2 d . . .
C44 C -0.2091(3) 0.61231(13) 0.38577(11) 0.0183(5) Uani 1.0 2 d . . .
C45 C -0.1395(3) 0.53740(13) 0.37278(12) 0.0216(5) Uani 1.0 2 d . . .
C46 C -0.0892(3) 0.51308(13) 0.30403(12) 0.0226(5) Uani 1.0 2 d . . .
C47 C -0.1092(3) 0.56235(13) 0.24644(12) 0.0222(5) Uani 1.0 2 d . . .
C48 C -0.1771(3) 0.63665(14) 0.25836(12) 0.0242(5) Uani 1.0 2 d . . .
C49 C -0.2255(3) 0.66166(13) 0.32794(12) 0.0228(5) Uani 1.0 2 d . . .
C50 C -0.0001(3) 0.71577(12) 0.52328(11) 0.0180(5) Uani 1.0 2 d . . .
C51 C 0.1796(3) 0.69339(13) 0.54062(11) 0.0206(5) Uani 1.0 2 d . . .
C52 C 0.2377(3) 0.63723(13) 0.47955(11) 0.0193(5) Uani 1.0 2 d . . .
C53 C 0.3107(3) 0.62924(13) 0.35559(11) 0.0221(5) Uani 1.0 2 d . . .
C54 C 0.3220(3) 0.68525(15) 0.29452(12) 0.0313(6) Uani 1.0 2 d . . .
H1 H -0.0513 0.6007 0.0530 0.0265 Uiso 1.0 2 calc R . .
H2 H 0.1833 0.5864 0.1318 0.0299 Uiso 1.0 2 calc R . .
H4 H 0.4798 0.6072 -0.0369 0.0319 Uiso 1.0 2 calc R . .
H5 H 0.2472 0.6180 -0.1171 0.0294 Uiso 1.0 2 calc R . .
H7A H 0.4719 0.5770 0.1551 0.0423 Uiso 1.0 2 calc R . .
H7B H 0.5654 0.5405 0.0867 0.0423 Uiso 1.0 2 calc R . .
H7C H 0.5821 0.6374 0.1092 0.0423 Uiso 1.0 2 calc R . .
H9 H 0.0646 0.6906 -0.2422 0.0258 Uiso 1.0 2 calc R . .
H10 H 0.2819 0.7710 -0.2867 0.0285 Uiso 1.0 2 calc R . .
H12A H 0.4706 0.8875 -0.2824 0.0410 Uiso 1.0 2 calc R . .
H12B H 0.3981 0.9673 -0.2445 0.0410 Uiso 1.0 2 calc R . .
H12C H 0.5427 0.9242 -0.2018 0.0410 Uiso 1.0 2 calc R . .
H13 H 0.3031 0.9326 -0.1061 0.0252 Uiso 1.0 2 calc R . .
H15 H 0.0070 0.9064 -0.0301 0.0209 Uiso 1.0 2 calc R . .
H16 H -0.1167 0.7553 0.0001 0.0211 Uiso 1.0 2 calc R . .
H17A H -0.3645 0.7779 -0.0755 0.0237 Uiso 1.0 2 calc R . .
H17B H -0.2646 0.8542 -0.1073 0.0237 Uiso 1.0 2 calc R . .
H19A H -0.3099 0.9152 0.1447 0.0272 Uiso 1.0 2 calc R . .
H19B H -0.4969 0.9201 0.1095 0.0272 Uiso 1.0 2 calc R . .
H20A H -0.5746 0.7895 0.1489 0.0359 Uiso 1.0 2 calc R . .
H20B H -0.3885 0.7849 0.1841 0.0359 Uiso 1.0 2 calc R . .
H20C H -0.5039 0.8513 0.2182 0.0359 Uiso 1.0 2 calc R . .
H21A H 0.2754 0.8689 0.0263 0.0251 Uiso 1.0 2 calc R . .
H21B H 0.1855 0.7794 0.0323 0.0251 Uiso 1.0 2 calc R . .
H23 H 0.1453 0.9896 0.0919 0.0275 Uiso 1.0 2 calc R . .
H24 H 0.0564 1.0386 0.2043 0.0280 Uiso 1.0 2 calc R . .
H25 H -0.0379 0.9473 0.2871 0.0273 Uiso 1.0 2 calc R . .
H26 H -0.0434 0.8059 0.2561 0.0289 Uiso 1.0 2 calc R . .
H27 H 0.0429 0.7560 0.1424 0.0274 Uiso 1.0 2 calc R . .
H28A H -0.7142 0.9574 0.3887 0.0429 Uiso 1.0 2 calc R . .
H28B H -0.6226 0.9266 0.3176 0.0429 Uiso 1.0 2 calc R . .
H28C H -0.7287 0.8618 0.3608 0.0429 Uiso 1.0 2 calc R . .
H30 H -0.6184 0.8913 0.5089 0.0340 Uiso 1.0 2 calc R . .
H31 H -0.3828 0.8771 0.5858 0.0313 Uiso 1.0 2 calc R . .
H33 H -0.0949 0.8939 0.4127 0.0305 Uiso 1.0 2 calc R . .
H34 H -0.3329 0.9086 0.3361 0.0350 Uiso 1.0 2 calc R . .
H36 H -0.1904 0.8267 0.7110 0.0266 Uiso 1.0 2 calc R . .
H37 H -0.3774 0.7419 0.7695 0.0283 Uiso 1.0 2 calc R . .
H39A H -0.5202 0.5323 0.7118 0.0415 Uiso 1.0 2 calc R . .
H39B H -0.4356 0.5766 0.7879 0.0415 Uiso 1.0 2 calc R . .
H39C H -0.5957 0.6117 0.7489 0.0415 Uiso 1.0 2 calc R . .
H40 H -0.3498 0.5550 0.6132 0.0263 Uiso 1.0 2 calc R . .
H42 H -0.0794 0.5900 0.5245 0.0217 Uiso 1.0 2 calc R . .
H43A H -0.3170 0.6907 0.4587 0.0246 Uiso 1.0 2 calc R . .
H43B H -0.3614 0.5961 0.4704 0.0246 Uiso 1.0 2 calc R . .
H45 H -0.1266 0.5028 0.4117 0.0259 Uiso 1.0 2 calc R . .
H46 H -0.0406 0.4624 0.2963 0.0271 Uiso 1.0 2 calc R . .
H47 H -0.0763 0.5451 0.1990 0.0267 Uiso 1.0 2 calc R . .
H48 H -0.1909 0.6708 0.2191 0.0290 Uiso 1.0 2 calc R . .
H49 H -0.2704 0.7133 0.3359 0.0274 Uiso 1.0 2 calc R . .
H50 H -0.0090 0.7392 0.4745 0.0216 Uiso 1.0 2 calc R . .
H51A H 0.1850 0.6660 0.5870 0.0248 Uiso 1.0 2 calc R . .
H51B H 0.2556 0.7443 0.5480 0.0248 Uiso 1.0 2 calc R . .
H53A H 0.4207 0.6084 0.3674 0.0266 Uiso 1.0 2 calc R . .
H53B H 0.2283 0.5818 0.3408 0.0266 Uiso 1.0 2 calc R . .
H54A H 0.2125 0.7055 0.2835 0.0376 Uiso 1.0 2 calc R . .
H54B H 0.4042 0.7318 0.3098 0.0376 Uiso 1.0 2 calc R . .
H54C H 0.3566 0.6549 0.2505 0.0376 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O1 1.4333(16) yes . .
S1 O2 1.4316(17) yes . .
S1 N1 1.6477(18) yes . .
S1 C6 1.757(3) yes . .
S2 O5 1.4314(17) yes . .
S2 O6 1.4313(16) yes . .
S2 N2 1.6426(18) yes . .
S2 C32 1.756(2) yes . .
O3 C18 1.200(3) yes . .
O4 C18 1.344(3) yes . .
O4 C19 1.455(3) yes . .
O7 C52 1.205(3) yes . .
O8 C52 1.342(3) yes . .
O8 C53 1.458(3) yes . .
N1 C8 1.437(3) yes . .
N1 C16 1.500(3) yes . .
N2 C35 1.437(3) yes . .
N2 C50 1.499(3) yes . .
C1 C2 1.387(4) yes . .
C1 C6 1.394(4) yes . .
C2 C3 1.397(4) yes . .
C3 C4 1.388(4) yes . .
C3 C7 1.502(4) yes . .
C4 C5 1.381(4) yes . .
C5 C6 1.390(4) yes . .
C8 C9 1.393(3) yes . .
C8 C14 1.390(3) yes . .
C9 C10 1.386(3) yes . .
C10 C11 1.397(3) yes . .
C11 C12 1.508(4) yes . .
C11 C13 1.399(4) yes . .
C13 C14 1.387(3) yes . .
C14 C15 1.511(3) yes . .
C15 C16 1.550(3) yes . .
C15 C21 1.545(3) yes . .
C16 C17 1.541(3) yes . .
C17 C18 1.511(3) yes . .
C19 C20 1.503(4) yes . .
C21 C22 1.514(3) yes . .
C22 C23 1.398(3) yes . .
C22 C27 1.390(3) yes . .
C23 C24 1.384(4) yes . .
C24 C25 1.381(4) yes . .
C25 C26 1.385(3) yes . .
C26 C27 1.397(4) yes . .
C28 C29 1.515(4) yes . .
C29 C30 1.390(4) yes . .
C29 C34 1.395(4) yes . .
C30 C31 1.377(4) yes . .
C31 C32 1.394(3) yes . .
C32 C33 1.384(3) yes . .
C33 C34 1.389(4) yes . .
C35 C36 1.390(3) yes . .
C35 C41 1.389(3) yes . .
C36 C37 1.388(4) yes . .
C37 C38 1.394(3) yes . .
C38 C39 1.510(4) yes . .
C38 C40 1.397(3) yes . .
C40 C41 1.391(3) yes . .
C41 C42 1.509(3) yes . .
C42 C43 1.537(3) yes . .
C42 C50 1.552(3) yes . .
C43 C44 1.514(3) yes . .
C44 C45 1.398(3) yes . .
C44 C49 1.387(4) yes . .
C45 C46 1.383(4) yes . .
C46 C47 1.385(4) yes . .
C47 C48 1.381(4) yes . .
C48 C49 1.394(4) yes . .
C50 C51 1.539(3) yes . .
C51 C52 1.511(3) yes . .
C53 C54 1.504(4) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13 0.950 no . .
C15 H15 1.000 no . .
C16 H16 1.000 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40 0.950 no . .
C42 H42 1.000 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 1.000 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 S1 O2 120.31(9) yes . . .
O1 S1 N1 106.81(9) yes . . .
O1 S1 C6 108.64(10) yes . . .
O2 S1 N1 105.78(9) yes . . .
O2 S1 C6 108.67(11) yes . . .
N1 S1 C6 105.68(9) yes . . .
O5 S2 O6 120.64(9) yes . . .
O5 S2 N2 105.70(9) yes . . .
O5 S2 C32 107.70(10) yes . . .
O6 S2 N2 106.68(9) yes . . .
O6 S2 C32 108.24(10) yes . . .
N2 S2 C32 107.18(9) yes . . .
C18 O4 C19 115.72(16) yes . . .
C52 O8 C53 115.88(17) yes . . .
S1 N1 C8 121.54(14) yes . . .
S1 N1 C16 117.72(14) yes . . .
C8 N1 C16 108.08(15) yes . . .
S2 N2 C35 122.85(15) yes . . .
S2 N2 C50 118.94(14) yes . . .
C35 N2 C50 108.63(15) yes . . .
C2 C1 C6 119.0(2) yes . . .
C1 C2 C3 121.2(3) yes . . .
C2 C3 C4 118.5(2) yes . . .
C2 C3 C7 121.0(3) yes . . .
C4 C3 C7 120.5(2) yes . . .
C3 C4 C5 121.4(3) yes . . .
C4 C5 C6 119.3(3) yes . . .
S1 C6 C1 120.38(17) yes . . .
S1 C6 C5 118.82(18) yes . . .
C1 C6 C5 120.7(2) yes . . .
N1 C8 C9 128.19(17) yes . . .
N1 C8 C14 110.29(18) yes . . .
C9 C8 C14 121.42(19) yes . . .
C8 C9 C10 117.45(19) yes . . .
C9 C10 C11 122.6(2) yes . . .
C10 C11 C12 120.6(2) yes . . .
C10 C11 C13 118.4(2) yes . . .
C12 C11 C13 120.93(19) yes . . .
C11 C13 C14 120.01(19) yes . . .
C8 C14 C13 120.06(19) yes . . .
C8 C14 C15 110.87(18) yes . . .
C13 C14 C15 129.06(18) yes . . .
C14 C15 C16 102.85(15) yes . . .
C14 C15 C21 111.56(17) yes . . .
C16 C15 C21 113.77(17) yes . . .
N1 C16 C15 105.57(16) yes . . .
N1 C16 C17 107.44(16) yes . . .
C15 C16 C17 113.99(17) yes . . .
C16 C17 C18 111.00(16) yes . . .
O3 C18 O4 123.6(2) yes . . .
O3 C18 C17 125.8(2) yes . . .
O4 C18 C17 110.61(18) yes . . .
O4 C19 C20 106.77(17) yes . . .
C15 C21 C22 113.80(18) yes . . .
C21 C22 C23 119.20(19) yes . . .
C21 C22 C27 122.65(19) yes . . .
C23 C22 C27 118.1(2) yes . . .
C22 C23 C24 121.1(2) yes . . .
C23 C24 C25 120.4(2) yes . . .
C24 C25 C26 119.3(2) yes . . .
C25 C26 C27 120.5(2) yes . . .
C22 C27 C26 120.5(2) yes . . .
C28 C29 C30 120.1(2) yes . . .
C28 C29 C34 121.3(3) yes . . .
C30 C29 C34 118.6(2) yes . . .
C29 C30 C31 121.3(3) yes . . .
C30 C31 C32 119.5(3) yes . . .
S2 C32 C31 119.27(17) yes . . .
S2 C32 C33 120.40(17) yes . . .
C31 C32 C33 120.3(2) yes . . .
C32 C33 C34 119.5(2) yes . . .
C29 C34 C33 120.8(3) yes . . .
N2 C35 C36 128.46(19) yes . . .
N2 C35 C41 109.97(18) yes . . .
C36 C35 C41 121.5(2) yes . . .
C35 C36 C37 117.4(2) yes . . .
C36 C37 C38 122.6(2) yes . . .
C37 C38 C39 120.5(2) yes . . .
C37 C38 C40 118.5(2) yes . . .
C39 C38 C40 120.9(2) yes . . .
C38 C40 C41 119.89(19) yes . . .
C35 C41 C40 120.01(19) yes . . .
C35 C41 C42 110.88(18) yes . . .
C40 C41 C42 129.05(19) yes . . .
C41 C42 C43 110.61(17) yes . . .
C41 C42 C50 102.96(16) yes . . .
C43 C42 C50 113.93(18) yes . . .
C42 C43 C44 114.36(18) yes . . .
C43 C44 C45 120.4(2) yes . . .
C43 C44 C49 121.4(2) yes . . .
C45 C44 C49 118.2(2) yes . . .
C44 C45 C46 120.9(2) yes . . .
C45 C46 C47 120.3(2) yes . . .
C46 C47 C48 119.6(2) yes . . .
C47 C48 C49 120.1(2) yes . . .
C44 C49 C48 121.0(2) yes . . .
N2 C50 C42 105.19(16) yes . . .
N2 C50 C51 108.31(15) yes . . .
C42 C50 C51 113.76(17) yes . . .
C50 C51 C52 111.85(16) yes . . .
O7 C52 O8 123.54(19) yes . . .
O7 C52 C51 125.9(2) yes . . .
O8 C52 C51 110.58(18) yes . . .
O8 C53 C54 106.94(18) yes . . .
C2 C1 H1 120.514 no . . .
C6 C1 H1 120.526 no . . .
C1 C2 H2 119.415 no . . .
C3 C2 H2 119.417 no . . .
C3 C4 H4 119.305 no . . .
C5 C4 H4 119.288 no . . .
C4 C5 H5 120.368 no . . .
C6 C5 H5 120.361 no . . .
C3 C7 H7A 109.472 no . . .
C3 C7 H7B 109.476 no . . .
C3 C7 H7C 109.463 no . . .
H7A C7 H7B 109.477 no . . .
H7A C7 H7C 109.467 no . . .
H7B C7 H7C 109.471 no . . .
C8 C9 H9 121.281 no . . .
C10 C9 H9 121.271 no . . .
C9 C10 H10 118.682 no . . .
C11 C10 H10 118.674 no . . .
C11 C12 H12A 109.468 no . . .
C11 C12 H12B 109.479 no . . .
C11 C12 H12C 109.468 no . . .
H12A C12 H12B 109.473 no . . .
H12A C12 H12C 109.462 no . . .
H12B C12 H12C 109.476 no . . .
C11 C13 H13 120.001 no . . .
C14 C13 H13 119.988 no . . .
C14 C15 H15 109.489 no . . .
C16 C15 H15 109.484 no . . .
C21 C15 H15 109.480 no . . .
N1 C16 H16 109.900 no . . .
C15 C16 H16 109.898 no . . .
C17 C16 H16 109.895 no . . .
C16 C17 H17A 109.440 no . . .
C16 C17 H17B 109.444 no . . .
C18 C17 H17A 109.438 no . . .
C18 C17 H17B 109.431 no . . .
H17A C17 H17B 108.036 no . . .
O4 C19 H19A 110.376 no . . .
O4 C19 H19B 110.372 no . . .
C20 C19 H19A 110.367 no . . .
C20 C19 H19B 110.369 no . . .
H19A C19 H19B 108.591 no . . .
C19 C20 H20A 109.474 no . . .
C19 C20 H20B 109.476 no . . .
C19 C20 H20C 109.469 no . . .
H20A C20 H20B 109.472 no . . .
H20A C20 H20C 109.469 no . . .
H20B C20 H20C 109.468 no . . .
C15 C21 H21A 108.799 no . . .
C15 C21 H21B 108.801 no . . .
C22 C21 H21A 108.795 no . . .
C22 C21 H21B 108.798 no . . .
H21A C21 H21B 107.675 no . . .
C22 C23 H23 119.434 no . . .
C24 C23 H23 119.430 no . . .
C23 C24 H24 119.783 no . . .
C25 C24 H24 119.801 no . . .
C24 C25 H25 120.359 no . . .
C26 C25 H25 120.357 no . . .
C25 C26 H26 119.762 no . . .
C27 C26 H26 119.760 no . . .
C22 C27 H27 119.736 no . . .
C26 C27 H27 119.719 no . . .
C29 C28 H28A 109.475 no . . .
C29 C28 H28B 109.466 no . . .
C29 C28 H28C 109.469 no . . .
H28A C28 H28B 109.467 no . . .
H28A C28 H28C 109.480 no . . .
H28B C28 H28C 109.470 no . . .
C29 C30 H30 119.353 no . . .
C31 C30 H30 119.346 no . . .
C30 C31 H31 120.266 no . . .
C32 C31 H31 120.258 no . . .
C32 C33 H33 120.233 no . . .
C34 C33 H33 120.243 no . . .
C29 C34 H34 119.596 no . . .
C33 C34 H34 119.593 no . . .
C35 C36 H36 121.280 no . . .
C37 C36 H36 121.274 no . . .
C36 C37 H37 118.690 no . . .
C38 C37 H37 118.688 no . . .
C38 C39 H39A 109.473 no . . .
C38 C39 H39B 109.470 no . . .
C38 C39 H39C 109.469 no . . .
H39A C39 H39B 109.475 no . . .
H39A C39 H39C 109.465 no . . .
H39B C39 H39C 109.475 no . . .
C38 C40 H40 120.064 no . . .
C41 C40 H40 120.050 no . . .
C41 C42 H42 109.706 no . . .
C43 C42 H42 109.714 no . . .
C50 C42 H42 109.709 no . . .
C42 C43 H43A 108.671 no . . .
C42 C43 H43B 108.675 no . . .
C44 C43 H43A 108.669 no . . .
C44 C43 H43B 108.664 no . . .
H43A C43 H43B 107.597 no . . .
C44 C45 H45 119.572 no . . .
C46 C45 H45 119.558 no . . .
C45 C46 H46 119.854 no . . .
C47 C46 H46 119.839 no . . .
C46 C47 H47 120.211 no . . .
C48 C47 H47 120.204 no . . .
C47 C48 H48 119.969 no . . .
C49 C48 H48 119.977 no . . .
C44 C49 H49 119.499 no . . .
C48 C49 H49 119.492 no . . .
N2 C50 H50 109.810 no . . .
C42 C50 H50 109.808 no . . .
C51 C50 H50 109.809 no . . .
C50 C51 H51A 109.247 no . . .
C50 C51 H51B 109.242 no . . .
C52 C51 H51A 109.243 no . . .
C52 C51 H51B 109.245 no . . .
H51A C51 H51B 107.930 no . . .
O8 C53 H53A 110.330 no . . .
O8 C53 H53B 110.332 no . . .
C54 C53 H53A 110.329 no . . .
C54 C53 H53B 110.332 no . . .
H53A C53 H53B 108.576 no . . .
C53 C54 H54A 109.467 no . . .
C53 C54 H54B 109.469 no . . .
C53 C54 H54C 109.469 no . . .
H54A C54 H54B 109.461 no . . .
H54A C54 H54C 109.479 no . . .
H54B C54 H54C 109.482 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 S1 N1 C8 -49.04(14) no . . . .
O1 S1 N1 C16 173.74(11) no . . . .
O1 S1 C6 C1 -143.67(13) no . . . .
O1 S1 C6 C5 40.14(16) no . . . .
O2 S1 N1 C8 -178.33(12) no . . . .
O2 S1 N1 C16 44.45(14) no . . . .
O2 S1 C6 C1 -11.12(17) no . . . .
O2 S1 C6 C5 172.69(13) no . . . .
N1 S1 C6 C1 102.02(15) no . . . .
N1 S1 C6 C5 -74.17(15) no . . . .
C6 S1 N1 C8 66.53(15) no . . . .
C6 S1 N1 C16 -70.68(14) no . . . .
O5 S2 N2 C35 176.20(12) no . . . .
O5 S2 N2 C50 -41.47(14) no . . . .
O5 S2 C32 C31 -171.50(13) no . . . .
O5 S2 C32 C33 8.16(17) no . . . .
O6 S2 N2 C35 46.64(15) no . . . .
O6 S2 N2 C50 -171.04(11) no . . . .
O6 S2 C32 C31 -39.54(16) no . . . .
O6 S2 C32 C33 140.12(14) no . . . .
N2 S2 C32 C31 75.17(15) no . . . .
N2 S2 C32 C33 -105.17(15) no . . . .
C32 S2 N2 C35 -69.12(15) no . . . .
C32 S2 N2 C50 73.20(14) no . . . .
C18 O4 C19 C20 176.08(14) no . . . .
C19 O4 C18 O3 -2.0(3) no . . . .
C19 O4 C18 C17 176.99(14) no . . . .
C52 O8 C53 C54 178.54(14) no . . . .
C53 O8 C52 O7 1.1(3) no . . . .
C53 O8 C52 C51 -178.56(14) no . . . .
S1 N1 C8 C9 49.7(3) no . . . .
S1 N1 C8 C14 -133.96(13) no . . . .
S1 N1 C16 C15 128.71(13) no . . . .
S1 N1 C16 C17 -109.30(14) no . . . .
C8 N1 C16 C15 -13.78(19) no . . . .
C8 N1 C16 C17 108.22(16) no . . . .
C16 N1 C8 C9 -169.49(18) no . . . .
C16 N1 C8 C14 6.8(2) no . . . .
S2 N2 C35 C36 -41.5(3) no . . . .
S2 N2 C35 C41 141.86(13) no . . . .
S2 N2 C50 C42 -135.12(12) no . . . .
S2 N2 C50 C51 102.89(15) no . . . .
C35 N2 C50 C42 12.07(19) no . . . .
C35 N2 C50 C51 -109.92(16) no . . . .
C50 N2 C35 C36 172.90(18) no . . . .
C50 N2 C35 C41 -3.8(2) no . . . .
C2 C1 C6 S1 -175.75(16) no . . . .
C2 C1 C6 C5 0.4(3) no . . . .
C6 C1 C2 C3 0.8(3) no . . . .
C1 C2 C3 C4 -1.1(3) no . . . .
C1 C2 C3 C7 -179.65(17) no . . . .
C2 C3 C4 C5 0.1(3) no . . . .
C7 C3 C4 C5 178.71(19) no . . . .
C3 C4 C5 C6 1.0(4) no . . . .
C4 C5 C6 S1 174.89(17) no . . . .
C4 C5 C6 C1 -1.3(3) no . . . .
N1 C8 C9 C10 176.58(18) no . . . .
N1 C8 C14 C13 -177.08(16) no . . . .
N1 C8 C14 C15 3.4(3) no . . . .
C9 C8 C14 C13 -0.5(3) no . . . .
C9 C8 C14 C15 -179.99(17) no . . . .
C14 C8 C9 C10 0.7(3) no . . . .
C8 C9 C10 C11 -1.3(4) no . . . .
C9 C10 C11 C12 -175.42(19) no . . . .
C9 C10 C11 C13 1.8(4) no . . . .
C10 C11 C13 C14 -1.5(3) no . . . .
C12 C11 C13 C14 175.64(19) no . . . .
C11 C13 C14 C8 0.9(3) no . . . .
C11 C13 C14 C15 -179.66(18) no . . . .
C8 C14 C15 C16 -11.6(2) no . . . .
C8 C14 C15 C21 110.70(18) no . . . .
C13 C14 C15 C16 168.9(2) no . . . .
C13 C14 C15 C21 -68.7(3) no . . . .
C14 C15 C16 N1 14.96(19) no . . . .
C14 C15 C16 C17 -102.72(17) no . . . .
C14 C15 C21 C22 168.35(15) no . . . .
C16 C15 C21 C22 -75.8(2) no . . . .
C21 C15 C16 N1 -105.86(18) no . . . .
C21 C15 C16 C17 136.47(16) no . . . .
N1 C16 C17 C18 176.98(14) no . . . .
C15 C16 C17 C18 -66.4(2) no . . . .
C16 C17 C18 O3 106.3(3) no . . . .
C16 C17 C18 O4 -72.6(2) no . . . .
C15 C21 C22 C23 -73.7(3) no . . . .
C15 C21 C22 C27 107.2(2) no . . . .
C21 C22 C23 C24 -178.87(17) no . . . .
C21 C22 C27 C26 178.44(17) no . . . .
C23 C22 C27 C26 -0.7(3) no . . . .
C27 C22 C23 C24 0.3(3) no . . . .
C22 C23 C24 C25 0.1(3) no . . . .
C23 C24 C25 C26 -0.2(3) no . . . .
C24 C25 C26 C27 -0.2(3) no . . . .
C25 C26 C27 C22 0.7(3) no . . . .
C28 C29 C30 C31 -178.32(19) no . . . .
C28 C29 C34 C33 178.43(19) no . . . .
C30 C29 C34 C33 0.1(4) no . . . .
C34 C29 C30 C31 0.0(4) no . . . .
C29 C30 C31 C32 0.1(4) no . . . .
C30 C31 C32 S2 179.30(17) no . . . .
C30 C31 C32 C33 -0.4(3) no . . . .
S2 C32 C33 C34 -179.17(13) no . . . .
C31 C32 C33 C34 0.5(3) no . . . .
C32 C33 C34 C29 -0.4(4) no . . . .
N2 C35 C36 C37 -176.21(18) no . . . .
N2 C35 C41 C40 176.03(16) no . . . .
N2 C35 C41 C42 -6.6(3) no . . . .
C36 C35 C41 C40 -0.9(3) no . . . .
C36 C35 C41 C42 176.42(18) no . . . .
C41 C35 C36 C37 0.1(3) no . . . .
C35 C36 C37 C38 1.3(3) no . . . .
C36 C37 C38 C39 176.84(18) no . . . .
C36 C37 C38 C40 -2.0(4) no . . . .
C37 C38 C40 C41 1.1(3) no . . . .
C39 C38 C40 C41 -177.68(18) no . . . .
C38 C40 C41 C35 0.3(3) no . . . .
C38 C40 C41 C42 -176.54(18) no . . . .
C35 C41 C42 C43 -108.46(18) no . . . .
C35 C41 C42 C50 13.6(2) no . . . .
C40 C41 C42 C43 68.6(3) no . . . .
C40 C41 C42 C50 -169.3(2) no . . . .
C41 C42 C43 C44 -175.18(16) no . . . .
C41 C42 C50 N2 -15.04(19) no . . . .
C41 C42 C50 C51 103.34(18) no . . . .
C43 C42 C50 N2 104.78(18) no . . . .
C43 C42 C50 C51 -136.84(17) no . . . .
C50 C42 C43 C44 69.4(3) no . . . .
C42 C43 C44 C45 59.6(3) no . . . .
C42 C43 C44 C49 -122.54(19) no . . . .
C43 C44 C45 C46 177.60(16) no . . . .
C43 C44 C49 C48 -176.61(16) no . . . .
C45 C44 C49 C48 1.3(3) no . . . .
C49 C44 C45 C46 -0.3(3) no . . . .
C44 C45 C46 C47 -0.9(3) no . . . .
C45 C46 C47 C48 1.1(3) no . . . .
C46 C47 C48 C49 -0.1(3) no . . . .
C47 C48 C49 C44 -1.1(3) no . . . .
N2 C50 C51 C52 -174.16(14) no . . . .
C42 C50 C51 C52 69.3(2) no . . . .
C50 C51 C52 O7 -110.4(2) no . . . .
C50 C51 C52 O8 69.3(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C9 3.343(3) no . .
S2 C36 3.322(3) no . .
S2 C51 3.585(3) no . .
O1 C5 3.020(3) no . .
O1 C8 3.016(3) no . .
O1 C9 3.028(3) no . .
O2 C1 2.934(3) no . .
O2 C16 2.920(3) no . .
O2 C17 3.446(3) no . .
O3 C15 3.529(3) no . .
O3 C16 3.383(3) no . .
O3 C19 2.659(3) no . .
O4 C16 3.001(3) no . .
O5 C33 2.902(3) no . .
O5 C50 2.916(3) no . .
O5 C51 3.359(3) no . .
O6 C31 3.018(3) no . .
O6 C35 3.015(3) no . .
O6 C36 2.997(3) no . .
O7 C50 3.427(3) no . .
O7 C53 2.662(3) no . .
O8 C50 2.980(3) no . .
N1 C5 3.346(3) no . .
N1 C21 3.440(3) no . .
N2 C31 3.393(3) no . .
N2 C43 3.420(3) no . .
C1 C4 2.777(4) no . .
C2 C5 2.775(4) no . .
C3 C6 2.785(3) no . .
C5 C8 3.353(4) no . .
C6 C8 3.313(3) no . .
C6 C16 3.330(3) no . .
C8 C11 2.783(3) no . .
C8 C17 3.329(3) no . .
C8 C21 3.420(3) no . .
C9 C13 2.811(3) no . .
C10 C14 2.757(3) no . .
C13 C21 3.290(4) no . .
C14 C17 3.373(3) no . .
C15 C18 3.123(3) no . .
C15 C23 3.235(3) no . .
C15 C27 3.561(4) no . .
C16 C22 3.271(3) no . .
C22 C25 2.806(3) no . .
C23 C26 2.759(4) no . .
C24 C27 2.769(3) no . .
C29 C32 2.786(3) no . .
C30 C33 2.771(4) no . .
C31 C34 2.773(4) no . .
C31 C35 3.473(4) no . .
C32 C35 3.388(3) no . .
C32 C50 3.405(3) no . .
C35 C38 2.781(3) no . .
C35 C43 3.379(3) no . .
C35 C51 3.362(3) no . .
C36 C40 2.811(3) no . .
C37 C41 2.756(3) no . .
C40 C43 3.266(3) no . .
C41 C51 3.377(3) no . .
C42 C45 3.140(3) no . .
C42 C52 3.164(3) no . .
C44 C47 2.800(3) no . .
C44 C50 3.214(3) no . .
C45 C48 2.765(4) no . .
C46 C49 2.763(4) no . .
O1 C2 3.577(3) no . 2_565
O1 C38 3.514(3) no . 1_554
O1 C46 3.264(3) no . 2_565
O1 C47 3.242(3) no . 2_565
O2 C2 3.452(3) no . 2_565
O2 C3 3.508(3) no . 2_565
O2 C4 3.233(3) no . 1_455
O3 O3 3.506(3) no . 2_475
O3 C13 3.419(3) no . 2_575
O3 C23 3.381(3) no . 2_575
O5 C30 3.188(3) no . 1_655
O5 C33 3.578(3) no . 2_576
O6 C24 3.447(3) no . 2_576
O6 C25 3.222(3) no . 2_576
O7 C40 3.512(3) no . 2_566
O7 C42 3.481(3) no . 2_566
O7 C43 3.562(3) no . 2_566
O7 C45 3.405(3) no . 2_566
N1 C37 3.523(3) no . 1_554
C1 C1 3.501(3) no . 2_565
C1 C6 3.582(3) no . 2_565
C2 O1 3.577(3) no . 2_565
C2 O2 3.452(3) no . 2_565
C3 O2 3.508(3) no . 2_565
C4 O2 3.233(3) no . 1_655
C6 C1 3.582(3) no . 2_565
C9 C35 3.535(3) no . 1_554
C9 C36 3.211(3) no . 1_554
C13 O3 3.419(3) no . 2_575
C23 O3 3.381(3) no . 2_575
C24 O6 3.447(3) no . 2_576
C25 O6 3.222(3) no . 2_576
C25 C28 3.524(4) no . 1_655
C28 C25 3.524(4) no . 1_455
C30 O5 3.188(3) no . 1_455
C30 C30 3.521(4) no . 2_476
C33 O5 3.578(3) no . 2_576
C35 C9 3.535(3) no . 1_556
C36 C9 3.211(3) no . 1_556
C37 N1 3.523(3) no . 1_556
C38 O1 3.514(3) no . 1_556
C40 O7 3.512(3) no . 2_566
C42 O7 3.481(3) no . 2_566
C43 O7 3.562(3) no . 2_566
C45 O7 3.405(3) no . 2_566
C46 O1 3.264(3) no . 2_565
C47 O1 3.242(3) no . 2_565
S1 H1 2.8524 no . .
S1 H5 2.8127 no . .
S1 H9 3.1947 no . .
S1 H16 2.6657 no . .
S1 H17A 3.4143 no . .
S2 H31 2.8229 no . .
S2 H33 2.8372 no . .
S2 H36 3.1373 no . .
S2 H50 2.7011 no . .
S2 H51B 3.3286 no . .
O1 H5 2.7199 no . .
O1 H9 2.4939 no . .
O2 H1 2.5655 no . .
O2 H16 2.5960 no . .
O2 H17A 2.9430 no . .
O3 H15 2.8279 no . .
O3 H17A 3.0849 no . .
O3 H17B 2.5535 no . .
O3 H19A 2.6947 no . .
O3 H19B 2.5802 no . .
O4 H16 2.7172 no . .
O4 H17A 2.4983 no . .
O4 H17B 3.1763 no . .
O4 H20A 2.5611 no . .
O4 H20B 2.5644 no . .
O4 H20C 3.2295 no . .
O5 H33 2.5256 no . .
O5 H50 2.6419 no . .
O5 H51B 2.8136 no . .
O6 H31 2.7425 no . .
O6 H36 2.4222 no . .
O7 H42 2.9469 no . .
O7 H45 3.3603 no . .
O7 H51A 2.5496 no . .
O7 H51B 3.0709 no . .
O7 H53A 2.6510 no . .
O7 H53B 2.6282 no . .
O8 H50 2.6730 no . .
O8 H51A 3.1771 no . .
O8 H51B 2.5160 no . .
O8 H54A 2.5670 no . .
O8 H54B 2.5692 no . .
O8 H54C 3.2343 no . .
N1 H5 3.2897 no . .
N1 H9 2.7938 no . .
N1 H15 3.1621 no . .
N1 H17A 2.6094 no . .
N1 H17B 2.6553 no . .
N1 H21B 3.2460 no . .
N2 H31 3.3015 no . .
N2 H36 2.7959 no . .
N2 H42 3.1623 no . .
N2 H43A 3.2284 no . .
N2 H51A 2.6876 no . .
N2 H51B 2.5999 no . .
C1 H5 3.2770 no . .
C1 H16 3.0595 no . .
C1 H21B 3.0170 no . .
C1 H27 3.0892 no . .
C2 H4 3.2522 no . .
C2 H7A 2.5636 no . .
C2 H7B 3.1585 no . .
C2 H7C 3.1300 no . .
C2 H21B 3.2454 no . .
C2 H27 3.1716 no . .
C3 H1 3.2825 no . .
C3 H5 3.2710 no . .
C3 H21B 3.4413 no . .
C4 H2 3.2516 no . .
C4 H7A 3.3023 no . .
C4 H7B 2.7310 no . .
C4 H7C 2.7812 no . .
C4 H21B 3.4150 no . .
C5 H1 3.2777 no . .
C5 H21B 3.2179 no . .
C6 H2 3.2530 no . .
C6 H4 3.2477 no . .
C6 H16 2.9923 no . .
C6 H21B 2.9914 no . .
C7 H2 2.6773 no . .
C7 H4 2.6563 no . .
C8 H5 3.0105 no . .
C8 H10 3.2337 no . .
C8 H13 3.2633 no . .
C8 H15 3.0912 no . .
C8 H16 3.1152 no . .
C8 H17B 3.1745 no . .
C8 H21B 3.3441 no . .
C9 H5 2.9918 no . .
C10 H12A 2.5635 no . .
C10 H12B 3.1166 no . .
C10 H12C 3.1730 no . .
C10 H13 3.2639 no . .
C11 H9 3.2998 no . .
C12 H10 2.6635 no . .
C12 H13 2.6915 no . .
C13 H10 3.2559 no . .
C13 H12A 3.3210 no . .
C13 H12B 2.7907 no . .
C13 H12C 2.7614 no . .
C13 H15 2.8649 no . .
C13 H21A 2.9522 no . .
C14 H9 3.2879 no . .
C14 H16 3.1489 no . .
C14 H17B 3.1880 no . .
C14 H21A 2.6277 no . .
C14 H21B 2.7950 no . .
C15 H13 2.8360 no . .
C15 H17A 3.4280 no . .
C15 H17B 2.7554 no . .
C15 H23 3.1414 no . .
C16 H21A 3.4090 no . .
C16 H21B 2.6878 no . .
C17 H15 2.5672 no . .
C18 H15 2.7437 no . .
C18 H16 2.7043 no . .
C18 H19A 2.6497 no . .
C18 H19B 2.5989 no . .
C21 H13 3.2698 no . .
C21 H16 2.5696 no . .
C21 H23 2.6495 no . .
C21 H27 2.7158 no . .
C22 H15 2.6874 no . .
C22 H16 2.9518 no . .
C22 H19A 3.5911 no . .
C22 H24 3.2762 no . .
C22 H26 3.2740 no . .
C23 H15 2.9153 no . .
C23 H19A 3.4087 no . .
C23 H21A 2.6749 no . .
C23 H21B 3.3012 no . .
C23 H25 3.2585 no . .
C23 H27 3.2534 no . .
C24 H19A 3.0844 no . .
C24 H26 3.2449 no . .
C25 H19A 2.9286 no . .
C25 H23 3.2522 no . .
C25 H27 3.2685 no . .
C26 H19A 3.1113 no . .
C26 H20B 3.1733 no . .
C26 H24 3.2457 no . .
C27 H16 3.0842 no . .
C27 H19A 3.4328 no . .
C27 H20B 3.5809 no . .
C27 H21A 3.2201 no . .
C27 H21B 2.6065 no . .
C27 H23 3.2504 no . .
C27 H25 3.2742 no . .
C28 H30 2.6605 no . .
C28 H34 2.6918 no . .
C29 H31 3.2681 no . .
C29 H33 3.2777 no . .
C30 H28A 2.7144 no . .
C30 H28B 3.3082 no . .
C30 H28C 2.8159 no . .
C30 H34 3.2530 no . .
C31 H33 3.2686 no . .
C31 H43A 3.4247 no . .
C32 H30 3.2505 no . .
C32 H34 3.2519 no . .
C32 H43A 3.2515 no . .
C32 H50 3.0536 no . .
C33 H31 3.2674 no . .
C33 H43A 3.4621 no . .
C33 H49 3.3040 no . .
C33 H50 3.1863 no . .
C34 H28A 3.1896 no . .
C34 H28B 2.5824 no . .
C34 H28C 3.1192 no . .
C34 H30 3.2525 no . .
C34 H49 3.2674 no . .
C35 H31 3.0758 no . .
C35 H37 3.2325 no . .
C35 H40 3.2652 no . .
C35 H42 3.1039 no . .
C35 H43A 3.2459 no . .
C35 H50 3.1093 no . .
C35 H51A 3.2326 no . .
C36 H31 2.9794 no . .
C37 H39A 3.3139 no . .
C37 H39B 2.7963 no . .
C37 H39C 2.7404 no . .
C37 H40 3.2614 no . .
C38 H36 3.2980 no . .
C39 H37 2.6590 no . .
C39 H40 2.6911 no . .
C40 H37 3.2531 no . .
C40 H39A 2.5713 no . .
C40 H39B 3.1177 no . .
C40 H39C 3.1798 no . .
C40 H42 2.8684 no . .
C40 H43A 3.5493 no . .
C40 H43B 2.9597 no . .
C41 H36 3.2852 no . .
C41 H43A 2.7149 no . .
C41 H43B 2.6442 no . .
C41 H50 3.1476 no . .
C41 H51A 3.1852 no . .
C42 H40 2.8393 no . .
C42 H45 2.9640 no . .
C42 H51A 2.7301 no . .
C42 H51B 3.4215 no . .
C43 H40 3.2723 no . .
C43 H45 2.6765 no . .
C43 H49 2.6853 no . .
C43 H50 2.5705 no . .
C44 H42 2.7400 no . .
C44 H46 3.2743 no . .
C44 H48 3.2741 no . .
C44 H50 2.8524 no . .
C45 H42 2.8352 no . .
C45 H43A 3.3224 no . .
C45 H43B 2.7771 no . .
C45 H47 3.2594 no . .
C45 H49 3.2504 no . .
C45 H53B 3.0979 no . .
C46 H48 3.2496 no . .
C46 H53B 2.7296 no . .
C47 H45 3.2555 no . .
C47 H49 3.2568 no . .
C47 H53B 3.1004 no . .
C47 H54A 3.3510 no . .
C48 H46 3.2479 no . .
C48 H54A 3.2394 no . .
C49 H43A 2.5658 no . .
C49 H43B 3.1258 no . .
C49 H45 3.2491 no . .
C49 H47 3.2633 no . .
C49 H50 3.2111 no . .
C50 H43A 2.7255 no . .
C50 H43B 3.4163 no . .
C51 H42 2.5665 no . .
C52 H42 2.8033 no . .
C52 H50 2.6954 no . .
C52 H53A 2.6363 no . .
C52 H53B 2.6174 no . .
H1 H2 2.3358 no . .
H1 H16 2.8564 no . .
H1 H21B 3.4270 no . .
H1 H27 2.9295 no . .
H2 H7A 2.3535 no . .
H2 H7B 3.3616 no . .
H2 H7C 3.3139 no . .
H2 H27 3.0771 no . .
H4 H5 2.3264 no . .
H4 H7A 3.5870 no . .
H4 H7B 2.6611 no . .
H4 H7C 2.7364 no . .
H5 H9 3.0114 no . .
H9 H10 2.3357 no . .
H10 H12A 2.3377 no . .
H10 H12B 3.2955 no . .
H10 H12C 3.3531 no . .
H12B H13 2.7797 no . .
H12C H13 2.6928 no . .
H13 H15 2.8576 no . .
H13 H21A 2.7266 no . .
H15 H16 2.7076 no . .
H15 H17A 3.5310 no . .
H15 H17B 2.5700 no . .
H15 H21A 2.4744 no . .
H15 H21B 2.8856 no . .
H15 H23 2.6479 no . .
H16 H17A 2.4203 no . .
H16 H17B 2.8977 no . .
H16 H21A 3.5200 no . .
H16 H21B 2.4580 no . .
H16 H27 2.8224 no . .
H19A H20A 2.8560 no . .
H19A H20B 2.3619 no . .
H19A H20C 2.3644 no . .
H19A H24 3.5005 no . .
H19A H25 3.2699 no . .
H19A H26 3.5449 no . .
H19B H20A 2.3642 no . .
H19B H20B 2.8560 no . .
H19B H20C 2.3621 no . .
H20B H26 2.9771 no . .
H21A H23 2.5597 no . .
H21A H27 3.4702 no . .
H21B H23 3.5733 no . .
H21B H27 2.4239 no . .
H23 H24 2.3229 no . .
H24 H25 2.3332 no . .
H25 H26 2.3369 no . .
H26 H27 2.3396 no . .
H28A H30 2.6242 no . .
H28A H34 3.4106 no . .
H28B H30 3.5874 no . .
H28B H34 2.3792 no . .
H28C H30 2.7845 no . .
H28C H34 3.2873 no . .
H30 H31 2.3219 no . .
H31 H36 2.8888 no . .
H33 H34 2.3368 no . .
H33 H49 3.3373 no . .
H33 H50 2.9662 no . .
H34 H49 3.2776 no . .
H36 H37 2.3376 no . .
H37 H39A 3.5874 no . .
H37 H39B 2.7645 no . .
H37 H39C 2.6412 no . .
H39A H40 2.3709 no . .
H39B H40 3.3086 no . .
H39C H40 3.3916 no . .
H40 H42 2.8492 no . .
H40 H43B 2.7445 no . .
H42 H43A 2.8860 no . .
H42 H43B 2.4280 no . .
H42 H45 2.4040 no . .
H42 H50 2.7099 no . .
H42 H51A 2.5333 no . .
H42 H51B 3.5288 no . .
H43A H49 2.3537 no . .
H43A H50 2.5346 no . .
H43B H45 2.7421 no . .
H43B H49 3.3236 no . .
H43B H50 3.5300 no . .
H45 H46 2.3249 no . .
H45 H53B 3.4199 no . .
H46 H47 2.3362 no . .
H46 H53B 2.8329 no . .
H47 H48 2.3332 no . .
H47 H53B 3.4302 no . .
H47 H54A 3.5516 no . .
H48 H49 2.3365 no . .
H48 H54A 3.3691 no . .
H49 H50 3.1629 no . .
H50 H51A 2.8932 no . .
H50 H51B 2.4342 no . .
H53A H54A 2.8563 no . .
H53A H54B 2.3625 no . .
H53A H54C 2.3639 no . .
H53B H54A 2.3641 no . .
H53B H54B 2.8562 no . .
H53B H54C 2.3622 no . .
S1 H2 3.5343 no . 2_565
S1 H39B 3.3360 no . 1_554
S2 H28A 3.5947 no . 2_476
S2 H30 3.5963 no . 1_655
O1 H2 3.0450 no . 2_565
O1 H39B 2.9230 no . 1_554
O1 H46 2.6512 no . 2_565
O1 H47 2.6117 no . 2_565
O2 H2 3.5128 no . 2_565
O2 H4 2.2916 no . 1_455
O2 H7B 3.4607 no . 1_455
O2 H7B 3.4561 no . 2_565
O2 H7C 3.5151 no . 1_455
O2 H39B 3.0478 no . 1_554
O3 H13 3.5528 no . 1_455
O3 H13 2.5396 no . 2_575
O3 H15 3.2250 no . 2_575
O3 H19B 3.4302 no . 2_475
O3 H21A 3.5533 no . 1_455
O3 H21A 3.0171 no . 2_575
O3 H23 2.4765 no . 2_575
O4 H7C 3.4570 no . 1_455
O4 H21A 2.9641 no . 1_455
O5 H28A 3.1880 no . 1_655
O5 H28C 3.3725 no . 1_655
O5 H30 2.2612 no . 1_655
O6 H24 2.9823 no . 2_576
O6 H25 2.5293 no . 2_576
O6 H28A 2.8566 no . 2_476
O6 H33 3.3662 no . 2_576
O7 H40 2.7090 no . 2_566
O7 H42 2.8362 no . 2_566
O7 H43B 3.0596 no . 1_655
O7 H43B 3.0038 no . 2_566
O7 H45 2.5691 no . 2_566
O8 H28C 3.2783 no . 1_655
O8 H43A 3.4309 no . 1_655
O8 H43B 3.5314 no . 1_655
N1 H37 3.2021 no . 1_554
N2 H10 3.4285 no . 1_556
C1 H1 3.5630 no . 2_565
C1 H47 3.4261 no . .
C2 H47 3.2719 no . .
C2 H54C 3.3152 no . .
C3 H7B 3.4176 no . 2_665
C3 H20A 3.4619 no . 1_655
C4 H7B 2.7066 no . 2_665
C5 H7B 3.0960 no . 2_665
C5 H47 3.4985 no . 2_565
C6 H1 3.4535 no . 2_565
C7 H4 3.3402 no . 2_665
C7 H20A 3.4705 no . 1_655
C7 H20B 3.4538 no . 1_655
C7 H39B 3.4649 no . 2_566
C7 H48 3.2288 no . 1_655
C7 H54C 3.1356 no . .
C8 H36 3.4445 no . 1_554
C9 H36 3.2069 no . 1_554
C9 H39C 3.3257 no . 1_654
C9 H46 3.5030 no . 2_565
C10 H37 3.2169 no . 1_654
C10 H39C 3.2605 no . 1_654
C10 H51A 3.5718 no . 1_554
C11 H24 3.5062 no . 2_575
C11 H37 3.3266 no . 1_654
C12 H17B 3.4726 no . 1_655
C12 H19A 3.4098 no . 2_575
C12 H19B 3.3929 no . 2_575
C12 H28B 3.3823 no . 2_575
C12 H36 3.5482 no . 1_654
C12 H37 3.2856 no . 1_654
C13 H19A 3.3072 no . 2_575
C13 H24 3.1411 no . 2_575
C14 H24 3.2077 no . 2_575
C15 H23 3.3524 no . 2_575
C17 H12C 3.4454 no . 1_455
C17 H23 3.2616 no . 2_575
C17 H37 3.2556 no . 1_554
C18 H13 3.4980 no . 2_575
C18 H21A 3.3094 no . 1_455
C18 H23 3.1492 no . 2_575
C19 H12B 3.1890 no . 2_575
C19 H13 3.1281 no . 2_575
C19 H21A 2.9532 no . 1_455
C20 H7C 3.2251 no . 1_455
C20 H12B 3.5890 no . 2_575
C20 H21A 3.4118 no . 1_455
C20 H28B 3.3753 no . .
C20 H34 3.2969 no . .
C20 H54B 3.1764 no . 1_455
C20 H54C 3.4106 no . 1_455
C21 H19B 3.1236 no . 1_655
C21 H20A 3.0802 no . 1_655
C22 H19B 3.2504 no . 1_655
C22 H20A 3.0564 no . 1_655
C23 H12C 3.4893 no . 2_675
C23 H15 3.1662 no . 2_575
C23 H17B 3.3791 no . 2_575
C23 H19B 3.2978 no . 1_655
C24 H12C 3.4736 no . 2_675
C24 H17B 3.5865 no . 2_575
C24 H28B 3.5692 no . 1_655
C24 H36 3.5455 no . 2_576
C25 H28A 3.4149 no . 1_655
C25 H28B 3.2744 no . 1_655
C25 H28C 3.2987 no . 1_655
C25 H33 3.3486 no . .
C25 H34 3.2820 no . .
C26 H28B 3.5528 no . 1_655
C26 H28C 3.2345 no . 1_655
C26 H48 3.0875 no . .
C26 H54A 3.1908 no . .
C27 H20A 3.1105 no . 1_655
C27 H48 3.2490 no . .
C27 H54A 3.3263 no . .
C28 H20C 3.1626 no . .
C28 H25 3.4232 no . 1_455
C28 H31 3.4696 no . 2_476
C28 H54B 3.1423 no . 1_455
C29 H30 3.5999 no . 2_476
C29 H54B 3.2560 no . 1_455
C30 H28A 3.5024 no . 2_476
C30 H51B 3.2366 no . 1_455
C31 H28A 2.8692 no . 2_476
C32 H28A 3.2055 no . 2_476
C33 H25 3.1936 no . .
C34 H12B 3.5252 no . 2_575
C34 H20C 3.2800 no . .
C34 H25 3.2295 no . .
C34 H54B 3.4654 no . 1_455
C35 H9 3.1181 no . 1_556
C36 H9 2.9984 no . 1_556
C36 H12A 3.2630 no . 1_456
C37 H9 3.2961 no . 1_556
C37 H10 3.2696 no . 1_456
C37 H12A 3.2705 no . 1_456
C37 H17B 3.5936 no . 1_556
C39 H5 3.4809 no . 1_456
C39 H7A 3.4035 no . 2_566
C40 H46 3.4167 no . 2_566
C40 H53B 3.3379 no . 2_566
C41 H9 3.5323 no . 1_556
C41 H46 3.5526 no . 2_566
C42 H45 3.5165 no . 2_566
C43 H53A 2.9047 no . 1_455
C44 H39A 3.3967 no . 2_466
C44 H53A 2.9717 no . 1_455
C45 H39A 3.1401 no . 2_466
C45 H42 3.4288 no . 2_566
C45 H51A 3.4669 no . 2_566
C46 H9 3.4605 no . 2_565
C46 H39A 3.1625 no . 2_466
C46 H39C 3.1779 no . 2_466
C47 H2 3.2760 no . .
C47 H39A 3.4139 no . 2_466
C47 H39C 3.5767 no . 2_466
C48 H7A 3.3255 no . 1_455
C48 H7C 3.2393 no . 1_455
C48 H20B 3.3922 no . .
C48 H26 2.9000 no . .
C48 H27 3.4733 no . .
C49 H26 3.1098 no . .
C49 H53A 3.0621 no . 1_455
C49 H54B 3.2842 no . 1_455
C49 H54C 3.5524 no . 1_455
C51 H10 3.3313 no . 1_556
C51 H45 3.3992 no . 2_566
C52 H43B 3.3604 no . 1_655
C52 H45 3.2646 no . 2_566
C53 H39A 3.4376 no . 2_566
C53 H40 3.1524 no . 2_566
C53 H43A 3.4665 no . 1_655
C53 H43B 3.3665 no . 1_655
C53 H49 3.5930 no . 1_655
C54 H2 3.3496 no . .
C54 H7A 3.3327 no . .
C54 H20A 3.3893 no . 1_655
C54 H20B 3.5672 no . 1_655
C54 H20C 3.4040 no . 1_655
C54 H28C 3.1121 no . 1_655
C54 H49 3.3059 no . 1_655
H1 C1 3.5630 no . 2_565
H1 C6 3.4535 no . 2_565
H1 H7B 3.2782 no . 1_455
H1 H7C 3.2726 no . 1_455
H1 H47 2.9025 no . .
H1 H48 3.4480 no . .
H2 S1 3.5343 no . 2_565
H2 O1 3.0450 no . 2_565
H2 O2 3.5128 no . 2_565
H2 C47 3.2760 no . .
H2 C54 3.3496 no . .
H2 H47 2.5672 no . .
H2 H54A 3.2450 no . .
H2 H54C 2.6217 no . .
H4 O2 2.2916 no . 1_655
H4 C7 3.3402 no . 2_665
H4 H7B 2.5070 no . 2_665
H4 H17A 3.1266 no . 1_655
H4 H39B 3.3235 no . 1_654
H5 C39 3.4809 no . 1_654
H5 H7B 3.1715 no . 2_665
H5 H39B 3.2654 no . 1_654
H5 H39C 2.8280 no . 1_654
H5 H47 3.1280 no . 2_565
H7A C39 3.4035 no . 2_566
H7A C48 3.3255 no . 1_655
H7A C54 3.3327 no . .
H7A H20A 3.5397 no . 1_655
H7A H20B 3.4889 no . 1_655
H7A H39A 3.1557 no . 2_566
H7A H39B 2.8015 no . 2_566
H7A H48 3.1193 no . 1_655
H7A H54C 2.3596 no . .
H7B O2 3.4607 no . 1_655
H7B O2 3.4561 no . 2_565
H7B C3 3.4176 no . 2_665
H7B C4 2.7066 no . 2_665
H7B C5 3.0960 no . 2_665
H7B H1 3.2782 no . 1_655
H7B H4 2.5070 no . 2_665
H7B H5 3.1715 no . 2_665
H7B H7B 3.4038 no . 2_665
H7B H39B 3.2751 no . 2_566
H7B H47 3.4192 no . 1_655
H7B H48 3.4842 no . 1_655
H7C O2 3.5151 no . 1_655
H7C O4 3.4570 no . 1_655
H7C C20 3.2251 no . 1_655
H7C C48 3.2393 no . 1_655
H7C H1 3.2726 no . 1_655
H7C H20A 2.9409 no . 1_655
H7C H20B 2.6654 no . 1_655
H7C H48 2.6175 no . 1_655
H7C H54C 3.2589 no . .
H9 C35 3.1181 no . 1_554
H9 C36 2.9984 no . 1_554
H9 C37 3.2961 no . 1_554
H9 C41 3.5323 no . 1_554
H9 C46 3.4605 no . 2_565
H9 H36 3.2739 no . 1_554
H9 H39C 3.1220 no . 1_654
H9 H46 2.6064 no . 2_565
H9 H51A 3.3326 no . 1_554
H10 N2 3.4285 no . 1_554
H10 C37 3.2696 no . 1_654
H10 C51 3.3313 no . 1_554
H10 H37 2.9518 no . 1_654
H10 H39C 2.9648 no . 1_654
H10 H51A 2.7944 no . 1_554
H10 H51B 3.0080 no . 1_554
H12A C36 3.2630 no . 1_654
H12A C37 3.2705 no . 1_654
H12A H28B 3.3211 no . 2_575
H12A H31 2.7512 no . 1_654
H12A H36 2.9833 no . 1_654
H12A H37 2.9581 no . 1_654
H12B C19 3.1890 no . 2_575
H12B C20 3.5890 no . 2_575
H12B C34 3.5252 no . 2_575
H12B H19A 2.7121 no . 2_575
H12B H19B 2.9822 no . 2_575
H12B H20C 3.0175 no . 2_575
H12B H25 3.3881 no . 2_575
H12B H28B 2.8771 no . 2_575
H12B H34 2.7942 no . 2_575
H12C C17 3.4454 no . 1_655
H12C C23 3.4893 no . 2_675
H12C C24 3.4736 no . 2_675
H12C H17A 3.5452 no . 1_655
H12C H17B 2.6353 no . 1_655
H12C H19A 3.4805 no . 2_575
H12C H19B 3.0035 no . 2_575
H12C H23 3.2642 no . 2_675
H12C H24 3.2406 no . 2_675
H12C H28B 3.4114 no . 2_575
H12C H36 3.2075 no . 1_654
H12C H37 3.1154 no . 1_654
H13 O3 3.5528 no . 1_655
H13 O3 2.5396 no . 2_575
H13 C18 3.4980 no . 2_575
H13 C19 3.1281 no . 2_575
H13 H19A 2.6423 no . 2_575
H13 H19B 2.7769 no . 2_575
H13 H24 3.3881 no . 2_575
H15 O3 3.2250 no . 2_575
H15 C23 3.1662 no . 2_575
H15 H15 3.1883 no . 2_575
H15 H23 2.4774 no . 2_575
H15 H24 3.3945 no . 2_575
H17A H4 3.1266 no . 1_455
H17A H12C 3.5452 no . 1_455
H17A H37 2.8398 no . 1_554
H17B C12 3.4726 no . 1_455
H17B C23 3.3791 no . 2_575
H17B C24 3.5865 no . 2_575
H17B C37 3.5936 no . 1_554
H17B H12C 2.6353 no . 1_455
H17B H23 2.6492 no . 2_575
H17B H24 3.0775 no . 2_575
H17B H36 3.4142 no . 1_554
H17B H37 2.8436 no . 1_554
H19A C12 3.4098 no . 2_575
H19A C13 3.3072 no . 2_575
H19A H12B 2.7121 no . 2_575
H19A H12C 3.4805 no . 2_575
H19A H13 2.6423 no . 2_575
H19A H34 3.5256 no . .
H19B O3 3.4302 no . 2_475
H19B C12 3.3929 no . 2_575
H19B C21 3.1236 no . 1_455
H19B C22 3.2504 no . 1_455
H19B C23 3.2978 no . 1_455
H19B H12B 2.9822 no . 2_575
H19B H12C 3.0035 no . 2_575
H19B H13 2.7769 no . 2_575
H19B H21A 2.3583 no . 1_455
H19B H21B 3.4528 no . 1_455
H19B H23 3.1846 no . 1_455
H20A C3 3.4619 no . 1_455
H20A C7 3.4705 no . 1_455
H20A C21 3.0802 no . 1_455
H20A C22 3.0564 no . 1_455
H20A C27 3.1105 no . 1_455
H20A C54 3.3893 no . 1_455
H20A H7A 3.5397 no . 1_455
H20A H7C 2.9409 no . 1_455
H20A H21A 2.9195 no . 1_455
H20A H21B 2.7648 no . 1_455
H20A H27 3.0778 no . 1_455
H20A H54A 3.4074 no . 1_455
H20A H54B 3.1700 no . 1_455
H20A H54C 3.0352 no . 1_455
H20B C7 3.4538 no . 1_455
H20B C48 3.3922 no . .
H20B C54 3.5672 no . 1_455
H20B H7A 3.4889 no . 1_455
H20B H7C 2.6654 no . 1_455
H20B H34 3.2885 no . .
H20B H48 2.6382 no . .
H20B H49 3.2122 no . .
H20B H54B 3.0689 no . 1_455
H20B H54C 3.2059 no . 1_455
H20C C28 3.1626 no . .
H20C C34 3.2800 no . .
H20C C54 3.4040 no . 1_455
H20C H12B 3.0175 no . 2_575
H20C H28B 2.4070 no . .
H20C H28C 3.2708 no . .
H20C H34 2.5493 no . .
H20C H54A 3.5086 no . 1_455
H20C H54B 2.7653 no . 1_455
H20C H54C 3.4343 no . 1_455
H21A O3 3.5533 no . 1_655
H21A O3 3.0171 no . 2_575
H21A O4 2.9641 no . 1_655
H21A C18 3.3094 no . 1_655
H21A C19 2.9532 no . 1_655
H21A C20 3.4118 no . 1_655
H21A H19B 2.3583 no . 1_655
H21A H20A 2.9195 no . 1_655
H21B H19B 3.4528 no . 1_655
H21B H20A 2.7648 no . 1_655
H23 O3 2.4765 no . 2_575
H23 C15 3.3524 no . 2_575
H23 C17 3.2616 no . 2_575
H23 C18 3.1492 no . 2_575
H23 H12C 3.2642 no . 2_675
H23 H15 2.4774 no . 2_575
H23 H17B 2.6492 no . 2_575
H23 H19B 3.1846 no . 1_655
H24 O6 2.9823 no . 2_576
H24 C11 3.5062 no . 2_575
H24 C13 3.1411 no . 2_575
H24 C14 3.2077 no . 2_575
H24 H12C 3.2406 no . 2_675
H24 H13 3.3881 no . 2_575
H24 H15 3.3945 no . 2_575
H24 H17B 3.0775 no . 2_575
H24 H36 2.6996 no . 2_576
H25 O6 2.5293 no . 2_576
H25 C28 3.4232 no . 1_655
H25 C33 3.1936 no . .
H25 C34 3.2295 no . .
H25 H12B 3.3881 no . 2_575
H25 H28A 3.0829 no . 1_655
H25 H28B 3.4003 no . 1_655
H25 H28C 3.2219 no . 1_655
H25 H33 2.5776 no . .
H25 H34 2.6418 no . .
H26 C48 2.9000 no . .
H26 C49 3.1098 no . .
H26 H28C 3.1032 no . 1_655
H26 H33 3.1666 no . .
H26 H34 3.3271 no . .
H26 H48 2.4523 no . .
H26 H49 2.8357 no . .
H26 H54A 2.7793 no . .
H27 C48 3.4733 no . .
H27 H20A 3.0778 no . 1_655
H27 H48 2.7757 no . .
H27 H54A 3.0404 no . .
H28A S2 3.5947 no . 2_476
H28A O5 3.1880 no . 1_455
H28A O6 2.8566 no . 2_476
H28A C25 3.4149 no . 1_455
H28A C30 3.5024 no . 2_476
H28A C31 2.8692 no . 2_476
H28A C32 3.2055 no . 2_476
H28A H25 3.0829 no . 1_455
H28A H31 2.7580 no . 2_476
H28A H33 3.2283 no . 1_455
H28B C12 3.3823 no . 2_575
H28B C20 3.3753 no . .
H28B C24 3.5692 no . 1_455
H28B C25 3.2744 no . 1_455
H28B C26 3.5528 no . 1_455
H28B H12A 3.3211 no . 2_575
H28B H12B 2.8771 no . 2_575
H28B H12C 3.4114 no . 2_575
H28B H20C 2.4070 no . .
H28B H25 3.4003 no . 1_455
H28B H31 3.5390 no . 2_476
H28B H54B 3.2076 no . 1_455
H28C O5 3.3725 no . 1_455
H28C O8 3.2783 no . 1_455
H28C C25 3.2987 no . 1_455
H28C C26 3.2345 no . 1_455
H28C C54 3.1121 no . 1_455
H28C H20C 3.2708 no . .
H28C H25 3.2219 no . 1_455
H28C H26 3.1032 no . 1_455
H28C H33 3.2252 no . 1_455
H28C H54A 2.8131 no . 1_455
H28C H54B 2.5910 no . 1_455
H30 S2 3.5963 no . 1_455
H30 O5 2.2612 no . 1_455
H30 C29 3.5999 no . 2_476
H30 H51B 2.7064 no . 1_455
H31 C28 3.4696 no . 2_476
H31 H12A 2.7512 no . 1_456
H31 H28A 2.7580 no . 2_476
H31 H28B 3.5390 no . 2_476
H31 H51B 3.4903 no . 1_455
H33 O6 3.3662 no . 2_576
H33 C25 3.3486 no . .
H33 H25 2.5776 no . .
H33 H26 3.1666 no . .
H33 H28A 3.2283 no . 1_655
H33 H28C 3.2252 no . 1_655
H34 C20 3.2969 no . .
H34 C25 3.2820 no . .
H34 H12B 2.7942 no . 2_575
H34 H19A 3.5256 no . .
H34 H20B 3.2885 no . .
H34 H20C 2.5493 no . .
H34 H25 2.6418 no . .
H34 H26 3.3271 no . .
H34 H54B 3.4326 no . 1_455
H36 C8 3.4445 no . 1_556
H36 C9 3.2069 no . 1_556
H36 C12 3.5482 no . 1_456
H36 C24 3.5455 no . 2_576
H36 H9 3.2739 no . 1_556
H36 H12A 2.9833 no . 1_456
H36 H12C 3.2075 no . 1_456
H36 H17B 3.4142 no . 1_556
H36 H24 2.6996 no . 2_576
H37 N1 3.2021 no . 1_556
H37 C10 3.2169 no . 1_456
H37 C11 3.3266 no . 1_456
H37 C12 3.2856 no . 1_456
H37 C17 3.2556 no . 1_556
H37 H10 2.9518 no . 1_456
H37 H12A 2.9581 no . 1_456
H37 H12C 3.1154 no . 1_456
H37 H17A 2.8398 no . 1_556
H37 H17B 2.8436 no . 1_556
H39A C44 3.3967 no . 2_466
H39A C45 3.1401 no . 2_466
H39A C46 3.1625 no . 2_466
H39A C47 3.4139 no . 2_466
H39A C53 3.4376 no . 2_566
H39A H7A 3.1557 no . 2_566
H39A H45 3.4909 no . 2_466
H39A H46 3.5363 no . 2_466
H39A H53A 2.8207 no . 2_566
H39A H53B 3.2619 no . 2_566
H39A H54C 3.5315 no . 2_566
H39B S1 3.3360 no . 1_556
H39B O1 2.9230 no . 1_556
H39B O2 3.0478 no . 1_556
H39B C7 3.4649 no . 2_566
H39B H4 3.3235 no . 1_456
H39B H5 3.2654 no . 1_456
H39B H7A 2.8015 no . 2_566
H39B H7B 3.2751 no . 2_566
H39C C9 3.3257 no . 1_456
H39C C10 3.2605 no . 1_456
H39C C46 3.1779 no . 2_466
H39C C47 3.5767 no . 2_466
H39C H5 2.8280 no . 1_456
H39C H9 3.1220 no . 1_456
H39C H10 2.9648 no . 1_456
H39C H46 3.1126 no . 2_466
H39C H51A 3.5554 no . 1_455
H40 O7 2.7090 no . 2_566
H40 C53 3.1524 no . 2_566
H40 H43B 3.4471 no . 2_466
H40 H46 3.4964 no . 2_566
H40 H53A 2.7492 no . 2_566
H40 H53B 2.6870 no . 2_566
H42 O7 2.8362 no . 2_566
H42 C45 3.4288 no . 2_566
H42 H42 3.3856 no . 2_566
H42 H45 2.6166 no . 2_566
H42 H46 3.5441 no . 2_566
H43A O8 3.4309 no . 1_455
H43A C53 3.4665 no . 1_455
H43A H53A 2.7905 no . 1_455
H43A H54B 3.5523 no . 1_455
H43B O7 3.0596 no . 1_455
H43B O7 3.0038 no . 2_566
H43B O8 3.5314 no . 1_455
H43B C52 3.3604 no . 1_455
H43B C53 3.3665 no . 1_455
H43B H40 3.4471 no . 2_466
H43B H53A 2.5178 no . 1_455
H45 O7 2.5691 no . 2_566
H45 C42 3.5165 no . 2_566
H45 C51 3.3992 no . 2_566
H45 C52 3.2646 no . 2_566
H45 H39A 3.4909 no . 2_466
H45 H42 2.6166 no . 2_566
H45 H51A 2.7704 no . 2_566
H46 O1 2.6512 no . 2_565
H46 C9 3.5030 no . 2_565
H46 C40 3.4167 no . 2_566
H46 C41 3.5526 no . 2_566
H46 H9 2.6064 no . 2_565
H46 H39A 3.5363 no . 2_466
H46 H39C 3.1126 no . 2_466
H46 H40 3.4964 no . 2_566
H46 H42 3.5441 no . 2_566
H46 H51A 3.3156 no . 2_566
H47 O1 2.6117 no . 2_565
H47 C1 3.4261 no . .
H47 C2 3.2719 no . .
H47 C5 3.4985 no . 2_565
H47 H1 2.9025 no . .
H47 H2 2.5672 no . .
H47 H5 3.1280 no . 2_565
H47 H7B 3.4192 no . 1_455
H48 C7 3.2288 no . 1_455
H48 C26 3.0875 no . .
H48 C27 3.2490 no . .
H48 H1 3.4480 no . .
H48 H7A 3.1193 no . 1_455
H48 H7B 3.4842 no . 1_455
H48 H7C 2.6175 no . 1_455
H48 H20B 2.6382 no . .
H48 H26 2.4523 no . .
H48 H27 2.7757 no . .
H49 C53 3.5930 no . 1_455
H49 C54 3.3059 no . 1_455
H49 H20B 3.2122 no . .
H49 H26 2.8357 no . .
H49 H53A 3.0249 no . 1_455
H49 H54B 2.6767 no . 1_455
H49 H54C 3.3253 no . 1_455
H51A C10 3.5718 no . 1_556
H51A C45 3.4669 no . 2_566
H51A H9 3.3326 no . 1_556
H51A H10 2.7944 no . 1_556
H51A H39C 3.5554 no . 1_655
H51A H45 2.7704 no . 2_566
H51A H46 3.3156 no . 2_566
H51B C30 3.2366 no . 1_655
H51B H10 3.0080 no . 1_556
H51B H30 2.7064 no . 1_655
H51B H31 3.4903 no . 1_655
H53A C43 2.9047 no . 1_655
H53A C44 2.9717 no . 1_655
H53A C49 3.0621 no . 1_655
H53A H39A 2.8207 no . 2_566
H53A H40 2.7492 no . 2_566
H53A H43A 2.7905 no . 1_655
H53A H43B 2.5178 no . 1_655
H53A H49 3.0249 no . 1_655
H53B C40 3.3379 no . 2_566
H53B H39A 3.2619 no . 2_566
H53B H40 2.6870 no . 2_566
H54A C26 3.1908 no . .
H54A C27 3.3263 no . .
H54A H2 3.2450 no . .
H54A H20A 3.4074 no . 1_655
H54A H20C 3.5086 no . 1_655
H54A H26 2.7793 no . .
H54A H27 3.0404 no . .
H54A H28C 2.8131 no . 1_655
H54B C20 3.1764 no . 1_655
H54B C28 3.1423 no . 1_655
H54B C29 3.2560 no . 1_655
H54B C34 3.4654 no . 1_655
H54B C49 3.2842 no . 1_655
H54B H20A 3.1700 no . 1_655
H54B H20B 3.0689 no . 1_655
H54B H20C 2.7653 no . 1_655
H54B H28B 3.2076 no . 1_655
H54B H28C 2.5910 no . 1_655
H54B H34 3.4326 no . 1_655
H54B H43A 3.5523 no . 1_655
H54B H49 2.6767 no . 1_655
H54C C2 3.3152 no . .
H54C C7 3.1356 no . .
H54C C20 3.4106 no . 1_655
H54C C49 3.5524 no . 1_655
H54C H2 2.6217 no . .
H54C H7A 2.3596 no . .
H54C H7C 3.2589 no . .
H54C H20A 3.0352 no . 1_655
H54C H20B 3.2059 no . 1_655
H54C H20C 3.4343 no . 1_655
H54C H39A 3.5315 no . 2_566
H54C H49 3.3253 no . 1_655

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

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

#==============================================================================
#     End of CIF
#==============================================================================
