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

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

data_20140428_1
_database_code_depnum_ccdc_archive 'CCDC 1532333'
_audit_update_record             
;
2017-02-13 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C17 H17 N O4 S'
_chemical_formula_moiety         'C17 H17 N O4 S'
_chemical_formula_weight         331.39
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.5909(18)
_cell_length_b                   12.641(3)
_cell_length_c                   13.035(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1580.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5038
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.094
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696.00
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.979

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            25533
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_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             3614
_reflns_number_gt                3470
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1174
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3614
_refine_ls_number_parameters     226
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0022Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_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         2.220
_refine_diff_density_min         -1.990
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1547 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.00(7)

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 0.60307(5) 0.79917(3) 0.93180(3) 0.02459(12) Uani 1.0 4 d . . .
O1 O 0.82685(16) 0.87415(11) 0.79381(9) 0.0301(4) Uani 1.0 4 d . . .
O2 O 0.78594(18) 1.27535(10) 1.04582(11) 0.0361(4) Uani 1.0 4 d . . .
O3 O 0.53453(15) 0.78042(11) 1.02752(10) 0.0335(4) Uani 1.0 4 d . . .
O4 O 0.52680(15) 0.84868(11) 0.85070(11) 0.0336(4) Uani 1.0 4 d . . .
N1 N 0.74257(17) 0.87426(11) 0.96024(11) 0.0209(4) Uani 1.0 4 d . . .
C1 C 0.82769(19) 0.90961(14) 0.88064(13) 0.0224(4) Uani 1.0 4 d . . .
C2 C 0.91443(19) 0.99640(13) 0.92319(12) 0.0206(4) Uani 1.0 4 d . . .
C3 C 0.8906(2) 1.00038(13) 1.03696(12) 0.0207(4) Uani 1.0 4 d . . .
C4 C 0.8959(3) 1.11074(13) 1.08518(13) 0.0252(5) Uani 1.0 4 d . . .
C5 C 0.7754(3) 1.17909(14) 1.05527(13) 0.0255(5) Uani 1.0 4 d . . .
C6 C 0.6398(3) 1.12548(14) 1.04390(14) 0.0275(5) Uani 1.0 4 d . . .
C7 C 0.6288(2) 1.01999(14) 1.04706(14) 0.0253(5) Uani 1.0 4 d . . .
C8 C 0.74932(19) 0.94441(12) 1.05346(12) 0.0199(4) Uani 1.0 4 d . . .
C9 C 0.9939(2) 1.05701(15) 0.86392(13) 0.0274(5) Uani 1.0 4 d . . .
C10 C 0.7505(3) 0.88218(15) 1.15454(13) 0.0291(5) Uani 1.0 4 d . . .
C11 C 0.6715(2) 0.67903(13) 0.88770(13) 0.0231(5) Uani 1.0 4 d . . .
C12 C 0.7274(2) 0.60861(13) 0.95847(13) 0.0223(5) Uani 1.0 4 d . . .
C13 C 0.7625(2) 0.50739(14) 0.92587(13) 0.0231(5) Uani 1.0 4 d . . .
C14 C 0.7428(2) 0.47616(15) 0.82447(14) 0.0254(5) Uani 1.0 4 d . . .
C15 C 0.6863(3) 0.54815(15) 0.75534(14) 0.0286(5) Uani 1.0 4 d . . .
C16 C 0.6506(3) 0.64997(15) 0.78602(14) 0.0272(5) Uani 1.0 4 d . . .
C17 C 0.7817(3) 0.36600(16) 0.79086(16) 0.0345(6) Uani 1.0 4 d . . .
H1 H 0.9629 0.9569 1.0693 0.0249 Uiso 1.0 4 calc R . .
H2 H 0.9802 1.1467 1.0634 0.0304 Uiso 1.0 4 calc R . .
H3 H 0.8957 1.1043 1.1593 0.0306 Uiso 1.0 4 calc R . .
H4 H 0.5601 1.1663 1.0343 0.0332 Uiso 1.0 4 calc R . .
H5 H 0.5397 0.9910 1.0451 0.0303 Uiso 1.0 4 calc R . .
H6 H 0.9968 1.0455 0.7935 0.0329 Uiso 1.0 4 calc R . .
H7 H 1.0470 1.1108 0.8930 0.0333 Uiso 1.0 4 calc R . .
H8 H 0.7742 0.9289 1.2099 0.0351 Uiso 1.0 4 calc R . .
H9 H 0.6596 0.8528 1.1663 0.0348 Uiso 1.0 4 calc R . .
H10 H 0.8178 0.8261 1.1508 0.0349 Uiso 1.0 4 calc R . .
H11 H 0.7411 0.6297 1.0261 0.0265 Uiso 1.0 4 calc R . .
H12 H 0.7991 0.4598 0.9731 0.0283 Uiso 1.0 4 calc R . .
H13 H 0.6733 0.5283 0.6873 0.0339 Uiso 1.0 4 calc R . .
H14 H 0.6129 0.6981 0.7397 0.0326 Uiso 1.0 4 calc R . .
H15 H 0.7000 0.3308 0.7654 0.0425 Uiso 1.0 4 calc R . .
H16 H 0.8506 0.3695 0.7376 0.0423 Uiso 1.0 4 calc R . .
H17 H 0.8185 0.3273 0.8482 0.0419 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 O3 1.4301(15) yes . .
S1 O4 1.4298(15) yes . .
S1 N1 1.6818(17) yes . .
S1 C11 1.7516(18) yes . .
O1 C1 1.217(2) yes . .
O2 C5 1.227(3) yes . .
N1 C1 1.394(3) yes . .
N1 C8 1.506(3) yes . .
C1 C2 1.484(3) yes . .
C2 C3 1.501(3) yes . .
C2 C9 1.328(3) yes . .
C3 C4 1.531(3) yes . .
C3 C8 1.544(3) yes . .
C4 C5 1.495(3) yes . .
C5 C6 1.474(3) yes . .
C6 C7 1.338(3) yes . .
C7 C8 1.502(3) yes . .
C8 C10 1.535(3) yes . .
C11 C12 1.390(3) yes . .
C11 C16 1.390(3) yes . .
C12 C13 1.390(3) yes . .
C13 C14 1.392(3) yes . .
C14 C15 1.391(3) yes . .
C14 C17 1.507(3) yes . .
C15 C16 1.391(3) yes . .
C3 H1 0.980 no . .
C4 H2 0.970 no . .
C4 H3 0.970 no . .
C6 H4 0.930 no . .
C7 H5 0.930 no . .
C9 H6 0.930 no . .
C9 H7 0.930 no . .
C10 H8 0.960 no . .
C10 H9 0.960 no . .
C10 H10 0.960 no . .
C12 H11 0.930 no . .
C13 H12 0.930 no . .
C15 H13 0.930 no . .
C16 H14 0.930 no . .
C17 H15 0.960 no . .
C17 H16 0.960 no . .
C17 H17 0.960 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
O3 S1 O4 118.85(9) yes . . .
O3 S1 N1 105.48(8) yes . . .
O3 S1 C11 108.36(9) yes . . .
O4 S1 N1 108.84(8) yes . . .
O4 S1 C11 109.19(9) yes . . .
N1 S1 C11 105.27(9) yes . . .
S1 N1 C1 118.87(12) yes . . .
S1 N1 C8 122.99(12) yes . . .
C1 N1 C8 112.75(14) yes . . .
O1 C1 N1 124.76(17) yes . . .
O1 C1 C2 128.55(17) yes . . .
N1 C1 C2 106.68(14) yes . . .
C1 C2 C3 107.97(15) yes . . .
C1 C2 C9 122.04(16) yes . . .
C3 C2 C9 129.98(16) yes . . .
C2 C3 C4 115.53(14) yes . . .
C2 C3 C8 104.83(14) yes . . .
C4 C3 C8 112.94(15) yes . . .
C3 C4 C5 113.19(16) yes . . .
O2 C5 C4 122.37(19) yes . . .
O2 C5 C6 121.24(19) yes . . .
C4 C5 C6 116.29(16) yes . . .
C5 C6 C7 121.65(19) yes . . .
C6 C7 C8 125.07(18) yes . . .
N1 C8 C3 101.26(13) yes . . .
N1 C8 C7 107.25(14) yes . . .
N1 C8 C10 113.04(13) yes . . .
C3 C8 C7 112.11(14) yes . . .
C3 C8 C10 110.36(15) yes . . .
C7 C8 C10 112.30(15) yes . . .
S1 C11 C12 118.83(13) yes . . .
S1 C11 C16 119.20(14) yes . . .
C12 C11 C16 121.30(16) yes . . .
C11 C12 C13 118.70(16) yes . . .
C12 C13 C14 121.23(17) yes . . .
C13 C14 C15 118.85(18) yes . . .
C13 C14 C17 120.30(17) yes . . .
C15 C14 C17 120.85(17) yes . . .
C14 C15 C16 121.02(17) yes . . .
C11 C16 C15 118.89(17) yes . . .
C2 C3 H1 107.391 no . . .
C4 C3 H1 108.060 no . . .
C8 C3 H1 107.718 no . . .
C3 C4 H2 109.557 no . . .
C3 C4 H3 109.396 no . . .
C5 C4 H2 107.273 no . . .
C5 C4 H3 107.891 no . . .
H2 C4 H3 109.463 no . . .
C5 C6 H4 118.911 no . . .
C7 C6 H4 119.443 no . . .
C6 C7 H5 117.650 no . . .
C8 C7 H5 117.280 no . . .
C2 C9 H6 120.053 no . . .
C2 C9 H7 119.948 no . . .
H6 C9 H7 119.999 no . . .
C8 C10 H8 109.417 no . . .
C8 C10 H9 109.184 no . . .
C8 C10 H10 109.894 no . . .
H8 C10 H9 109.443 no . . .
H8 C10 H10 109.446 no . . .
H9 C10 H10 109.441 no . . .
C11 C12 H11 119.975 no . . .
C13 C12 H11 121.321 no . . .
C12 C13 H12 118.976 no . . .
C14 C13 H12 119.792 no . . .
C14 C15 H13 119.583 no . . .
C16 C15 H13 119.390 no . . .
C11 C16 H14 120.140 no . . .
C15 C16 H14 120.972 no . . .
C14 C17 H15 109.125 no . . .
C14 C17 H16 109.773 no . . .
C14 C17 H17 109.600 no . . .
H15 C17 H16 109.441 no . . .
H15 C17 H17 109.442 no . . .
H16 C17 H17 109.445 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
O3 S1 N1 C1 -177.27(11) no . . . .
O3 S1 N1 C8 -25.09(13) no . . . .
O3 S1 C11 C12 -37.47(16) no . . . .
O3 S1 C11 C16 133.27(13) no . . . .
O4 S1 N1 C1 -48.70(13) no . . . .
O4 S1 N1 C8 103.48(12) no . . . .
O4 S1 C11 C12 -168.29(12) no . . . .
O4 S1 C11 C16 2.45(16) no . . . .
N1 S1 C11 C12 75.00(14) no . . . .
N1 S1 C11 C16 -114.26(13) no . . . .
C11 S1 N1 C1 68.24(12) no . . . .
C11 S1 N1 C8 -139.57(11) no . . . .
S1 N1 C1 O1 -15.5(3) no . . . .
S1 N1 C1 C2 164.10(10) no . . . .
S1 N1 C8 C3 -175.40(10) no . . . .
S1 N1 C8 C7 -57.77(15) no . . . .
S1 N1 C8 C10 66.55(17) no . . . .
C1 N1 C8 C3 -21.70(17) no . . . .
C1 N1 C8 C7 95.92(16) no . . . .
C1 N1 C8 C10 -139.75(14) no . . . .
C8 N1 C1 O1 -170.37(15) no . . . .
C8 N1 C1 C2 9.21(18) no . . . .
O1 C1 C2 C3 -172.44(17) no . . . .
O1 C1 C2 C9 8.8(3) no . . . .
N1 C1 C2 C3 8.00(18) no . . . .
N1 C1 C2 C9 -170.81(14) no . . . .
C1 C2 C3 C4 -146.13(14) no . . . .
C1 C2 C3 C8 -21.15(17) no . . . .
C9 C2 C3 C4 32.6(3) no . . . .
C9 C2 C3 C8 157.53(18) no . . . .
C2 C3 C4 C5 69.5(2) no . . . .
C2 C3 C8 N1 24.85(15) no . . . .
C2 C3 C8 C7 -89.19(15) no . . . .
C2 C3 C8 C10 144.82(12) no . . . .
C4 C3 C8 N1 151.45(12) no . . . .
C4 C3 C8 C7 37.41(18) no . . . .
C4 C3 C8 C10 -88.59(15) no . . . .
C8 C3 C4 C5 -51.15(18) no . . . .
C3 C4 C5 O2 -147.42(16) no . . . .
C3 C4 C5 C6 36.3(2) no . . . .
O2 C5 C6 C7 175.33(16) no . . . .
C4 C5 C6 C7 -8.4(3) no . . . .
C5 C6 C7 C8 -5.2(3) no . . . .
C6 C7 C8 N1 -120.35(18) no . . . .
C6 C7 C8 C3 -10.1(3) no . . . .
C6 C7 C8 C10 114.88(19) no . . . .
S1 C11 C12 C13 170.51(12) no . . . .
S1 C11 C16 C15 -170.38(13) no . . . .
C12 C11 C16 C15 0.1(3) no . . . .
C16 C11 C12 C13 -0.0(3) no . . . .
C11 C12 C13 C14 0.1(3) no . . . .
C12 C13 C14 C15 -0.3(3) no . . . .
C12 C13 C14 C17 179.98(16) no . . . .
C13 C14 C15 C16 0.4(3) no . . . .
C17 C14 C15 C16 -179.87(18) no . . . .
C14 C15 C16 C11 -0.3(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 O1 2.9564(15) no . .
S1 C7 3.1795(19) no . .
S1 C10 3.396(2) no . .
O1 O4 2.989(3) no . .
O1 C8 3.577(2) no . .
O1 C9 2.957(3) no . .
O1 C11 3.130(3) no . .
O1 C16 3.301(3) no . .
O2 C7 3.563(3) no . .
O3 C7 3.171(3) no . .
O3 C8 2.942(3) no . .
O3 C10 2.947(3) no . .
O3 C12 2.992(3) no . .
O4 C1 3.012(3) no . .
O4 C7 3.492(3) no . .
O4 C16 2.903(3) no . .
N1 C6 3.499(3) no . .
N1 C9 3.567(3) no . .
N1 C12 3.361(3) no . .
C1 C7 3.208(3) no . .
C1 C11 3.278(3) no . .
C2 C5 3.174(3) no . .
C2 C6 3.475(3) no . .
C2 C7 3.194(3) no . .
C3 C6 2.880(3) no . .
C4 C7 2.851(3) no . .
C4 C9 3.108(3) no . .
C4 C10 3.333(3) no . .
C5 C8 2.977(3) no . .
C6 C10 3.559(3) no . .
C11 C14 2.779(3) no . .
C12 C15 2.784(3) no . .
C13 C16 2.779(3) no . .
O1 C4 3.464(3) no . 4_674
O1 C5 3.329(3) no . 4_674
O1 C6 3.273(3) no . 4_674
O1 C7 3.510(3) no . 4_674
O2 C13 3.331(3) no . 1_565
O2 C15 3.537(3) no . 4_675
O2 C16 3.326(3) no . 4_675
O2 C17 3.516(3) no . 1_565
O3 N1 3.419(3) no . 2_467
O3 C1 3.337(3) no . 2_467
O3 C12 3.267(3) no . 2_467
O4 C4 3.577(3) no . 4_674
O4 C15 3.528(3) no . 3_656
O4 C17 3.494(3) no . 3_656
N1 O3 3.419(3) no . 2_567
C1 O3 3.337(3) no . 2_567
C3 C12 3.513(3) no . 2_567
C4 O1 3.464(3) no . 4_675
C4 O4 3.577(3) no . 4_675
C5 O1 3.329(3) no . 4_675
C6 O1 3.273(3) no . 4_675
C7 O1 3.510(3) no . 4_675
C7 C13 3.547(3) no . 2_467
C9 C15 3.440(3) no . 3_756
C12 O3 3.267(3) no . 2_567
C12 C3 3.513(3) no . 2_467
C13 O2 3.331(3) no . 1_545
C13 C7 3.547(3) no . 2_567
C15 O2 3.537(3) no . 4_674
C15 O4 3.528(3) no . 3_646
C15 C9 3.440(3) no . 3_746
C16 O2 3.326(3) no . 4_674
C17 O2 3.516(3) no . 1_545
C17 O4 3.494(3) no . 3_646
S1 H5 2.9037 no . .
S1 H9 3.1776 no . .
S1 H10 3.5368 no . .
S1 H11 2.8019 no . .
S1 H14 2.8124 no . .
O1 H6 2.7104 no . .
O1 H14 3.1084 no . .
O2 H2 2.4833 no . .
O2 H3 2.8240 no . .
O2 H4 2.5719 no . .
O3 H5 2.6724 no . .
O3 H9 2.3556 no . .
O3 H10 3.2092 no . .
O3 H11 2.7488 no . .
O4 H5 3.1102 no . .
O4 H14 2.5293 no . .
N1 H1 2.7532 no . .
N1 H5 2.6812 no . .
N1 H8 3.3411 no . .
N1 H9 2.8144 no . .
N1 H10 2.6576 no . .
N1 H11 3.2079 no . .
C1 H1 2.8442 no . .
C1 H6 2.6212 no . .
C1 H7 3.3042 no . .
C2 H2 2.7106 no . .
C2 H3 3.3713 no . .
C3 H5 3.3695 no . .
C3 H6 3.3815 no . .
C3 H7 2.7789 no . .
C3 H8 2.6733 no . .
C3 H9 3.3511 no . .
C3 H10 2.7465 no . .
C4 H4 3.3622 no . .
C4 H7 2.8945 no . .
C4 H8 3.0482 no . .
C5 H1 3.3396 no . .
C5 H5 3.2833 no . .
C5 H7 3.4653 no . .
C6 H2 3.2858 no . .
C6 H3 2.8918 no . .
C6 H8 3.5388 no . .
C7 H1 3.3150 no . .
C7 H3 3.1357 no . .
C7 H8 2.7894 no . .
C7 H9 2.6402 no . .
C7 H10 3.3355 no . .
C8 H2 3.3852 no . .
C8 H3 2.8212 no . .
C8 H4 3.3495 no . .
C9 H1 2.9762 no . .
C9 H2 2.8394 no . .
C10 H1 2.5050 no . .
C10 H3 3.1343 no . .
C10 H5 2.8317 no . .
C11 H12 3.2276 no . .
C11 H13 3.2332 no . .
C12 H14 3.2583 no . .
C13 H13 3.2361 no . .
C13 H15 3.1178 no . .
C13 H16 3.1266 no . .
C13 H17 2.5485 no . .
C14 H11 3.2670 no . .
C14 H14 3.2624 no . .
C15 H12 3.2370 no . .
C15 H15 2.7541 no . .
C15 H16 2.7635 no . .
C15 H17 3.2958 no . .
C16 H11 3.2574 no . .
C17 H12 2.6607 no . .
C17 H13 2.6667 no . .
H1 H2 2.4058 no . .
H1 H3 2.2931 no . .
H1 H7 3.1176 no . .
H1 H8 2.5998 no . .
H1 H9 3.4337 no . .
H1 H10 2.4083 no . .
H2 H7 2.3562 no . .
H3 H8 2.5899 no . .
H3 H10 3.5964 no . .
H4 H5 2.2282 no . .
H5 H8 3.2087 no . .
H5 H9 2.6217 no . .
H9 H11 3.4501 no . .
H10 H11 3.0572 no . .
H11 H12 2.3236 no . .
H12 H15 3.3013 no . .
H12 H16 3.3127 no . .
H12 H17 2.3437 no . .
H13 H14 2.3257 no . .
H13 H15 2.7084 no . .
H13 H16 2.7115 no . .
H13 H17 3.5762 no . .
S1 H1 3.5056 no . 2_467
S1 H10 3.3393 no . 2_467
O1 H3 2.7757 no . 4_674
O1 H4 3.5882 no . 4_674
O1 H8 2.8869 no . 4_674
O1 H16 3.1209 no . 3_756
O2 H2 3.4052 no . 2_477
O2 H4 2.9243 no . 2_577
O2 H7 2.8213 no . 2_477
O2 H12 2.5199 no . 1_565
O2 H13 3.1168 no . 4_675
O2 H14 2.7283 no . 4_675
O2 H17 2.6772 no . 1_565
O3 H1 3.3270 no . 2_467
O3 H10 3.3965 no . 2_467
O3 H11 3.1137 no . 2_467
O3 H16 3.5075 no . 4_665
O4 H3 2.6699 no . 4_674
O4 H10 2.9829 no . 2_467
O4 H11 3.1876 no . 2_467
O4 H13 3.0138 no . 3_656
O4 H15 2.6595 no . 3_656
C1 H3 3.5978 no . 4_674
C1 H8 3.1740 no . 4_674
C1 H16 3.4859 no . 3_756
C2 H8 3.4486 no . 4_674
C2 H11 3.5775 no . 2_567
C2 H16 3.4704 no . 3_756
C4 H4 3.5851 no . 2_577
C4 H14 3.1472 no . 4_675
C4 H15 3.5845 no . 2_567
C5 H4 3.5558 no . 2_577
C5 H7 3.5082 no . 2_477
C5 H14 3.0562 no . 4_675
C5 H17 3.3121 no . 1_565
C6 H2 3.5481 no . 2_477
C6 H7 3.5471 no . 2_477
C6 H12 3.4474 no . 2_467
C6 H17 3.4398 no . 2_467
C7 H6 3.5289 no . 4_675
C7 H12 3.1825 no . 2_467
C9 H8 3.2670 no . 4_674
C9 H9 3.1787 no . 4_674
C9 H13 3.2813 no . 3_756
C9 H16 3.0973 no . 3_756
C10 H6 3.1218 no . 4_675
C10 H15 3.0916 no . 4_665
C10 H16 3.4976 no . 4_665
C11 H1 2.6968 no . 2_467
C11 H10 3.4300 no . 2_467
C12 H1 2.6937 no . 2_467
C12 H5 3.2489 no . 2_567
C12 H13 3.5777 no . 4_665
C13 H1 2.9095 no . 2_467
C13 H2 3.3387 no . 2_467
C13 H5 2.6849 no . 2_567
C13 H7 3.4759 no . 2_467
C13 H13 3.4923 no . 4_665
C14 H1 3.1365 no . 2_467
C14 H2 3.3006 no . 2_467
C14 H3 3.4869 no . 2_467
C14 H5 3.3421 no . 2_567
C14 H6 3.0606 no . 3_746
C15 H1 3.1334 no . 2_467
C15 H3 3.5659 no . 2_467
C15 H6 3.1051 no . 3_746
C15 H7 3.3024 no . 3_746
C16 H1 2.9362 no . 2_467
C16 H3 3.5462 no . 4_674
C16 H10 3.3095 no . 2_467
C17 H2 3.4636 no . 2_467
C17 H4 3.5342 no . 2_567
C17 H6 3.2966 no . 3_746
C17 H9 3.2561 no . 4_664
C17 H10 3.1841 no . 4_664
C17 H11 3.4590 no . 4_664
H1 S1 3.5056 no . 2_567
H1 O3 3.3270 no . 2_567
H1 C11 2.6968 no . 2_567
H1 C12 2.6937 no . 2_567
H1 C13 2.9095 no . 2_567
H1 C14 3.1365 no . 2_567
H1 C15 3.1334 no . 2_567
H1 C16 2.9362 no . 2_567
H1 H11 3.1415 no . 2_567
H1 H12 3.4372 no . 2_567
H1 H14 3.4790 no . 2_567
H2 O2 3.4052 no . 2_577
H2 C6 3.5481 no . 2_577
H2 C13 3.3387 no . 2_567
H2 C14 3.3006 no . 2_567
H2 C17 3.4636 no . 2_567
H2 H4 2.7926 no . 2_577
H2 H12 3.3760 no . 2_567
H2 H14 3.1511 no . 4_675
H2 H15 3.0838 no . 2_567
H2 H17 3.4588 no . 2_567
H3 O1 2.7757 no . 4_675
H3 O4 2.6699 no . 4_675
H3 C1 3.5978 no . 4_675
H3 C14 3.4869 no . 2_567
H3 C15 3.5659 no . 2_567
H3 C16 3.5462 no . 4_675
H3 H14 2.7106 no . 4_675
H3 H15 3.1868 no . 2_567
H4 O1 3.5882 no . 4_675
H4 O2 2.9243 no . 2_477
H4 C4 3.5851 no . 2_477
H4 C5 3.5558 no . 2_477
H4 C17 3.5342 no . 2_467
H4 H2 2.7926 no . 2_477
H4 H7 2.9759 no . 2_477
H4 H12 2.9688 no . 2_467
H4 H17 2.7793 no . 2_467
H5 C12 3.2489 no . 2_467
H5 C13 2.6849 no . 2_467
H5 C14 3.3421 no . 2_467
H5 H6 3.2892 no . 4_675
H5 H11 3.3744 no . 2_467
H5 H12 2.4009 no . 2_467
H5 H17 3.4220 no . 2_467
H6 C7 3.5289 no . 4_674
H6 C10 3.1218 no . 4_674
H6 C14 3.0606 no . 3_756
H6 C15 3.1051 no . 3_756
H6 C17 3.2966 no . 3_756
H6 H5 3.2892 no . 4_674
H6 H8 2.8372 no . 4_674
H6 H9 2.5797 no . 4_674
H6 H13 3.1812 no . 3_756
H6 H16 2.6930 no . 3_756
H7 O2 2.8213 no . 2_577
H7 C5 3.5082 no . 2_577
H7 C6 3.5471 no . 2_577
H7 C13 3.4759 no . 2_567
H7 C15 3.3024 no . 3_756
H7 H4 2.9759 no . 2_577
H7 H9 3.5871 no . 4_674
H7 H12 3.1131 no . 2_567
H7 H13 3.0626 no . 3_756
H7 H17 3.5547 no . 1_565
H8 O1 2.8869 no . 4_675
H8 C1 3.1740 no . 4_675
H8 C2 3.4486 no . 4_675
H8 C9 3.2670 no . 4_675
H8 H6 2.8372 no . 4_675
H8 H15 3.3698 no . 4_665
H9 C9 3.1787 no . 4_675
H9 C17 3.2561 no . 4_665
H9 H6 2.5797 no . 4_675
H9 H7 3.5871 no . 4_675
H9 H15 2.9771 no . 4_665
H9 H16 2.9611 no . 4_665
H9 H17 3.2935 no . 4_665
H10 S1 3.3393 no . 2_567
H10 O3 3.3965 no . 2_567
H10 O4 2.9829 no . 2_567
H10 C11 3.4300 no . 2_567
H10 C16 3.3095 no . 2_567
H10 C17 3.1841 no . 4_665
H10 H14 3.1836 no . 2_567
H10 H15 2.4880 no . 4_665
H10 H16 3.1625 no . 4_665
H10 H17 3.4765 no . 4_665
H11 O3 3.1137 no . 2_567
H11 O4 3.1876 no . 2_567
H11 C2 3.5775 no . 2_467
H11 C17 3.4590 no . 4_665
H11 H1 3.1415 no . 2_467
H11 H5 3.3744 no . 2_567
H11 H13 3.0136 no . 4_665
H11 H15 3.2091 no . 4_665
H11 H16 2.8944 no . 4_665
H12 O2 2.5199 no . 1_545
H12 C6 3.4474 no . 2_567
H12 C7 3.1825 no . 2_567
H12 H1 3.4372 no . 2_467
H12 H2 3.3760 no . 2_467
H12 H4 2.9688 no . 2_567
H12 H5 2.4009 no . 2_567
H12 H7 3.1131 no . 2_467
H12 H13 2.8082 no . 4_665
H13 O2 3.1168 no . 4_674
H13 O4 3.0138 no . 3_646
H13 C9 3.2813 no . 3_746
H13 C12 3.5777 no . 4_664
H13 C13 3.4923 no . 4_664
H13 H6 3.1812 no . 3_746
H13 H7 3.0626 no . 3_746
H13 H11 3.0136 no . 4_664
H13 H12 2.8082 no . 4_664
H14 O2 2.7283 no . 4_674
H14 C4 3.1472 no . 4_674
H14 C5 3.0562 no . 4_674
H14 H1 3.4790 no . 2_467
H14 H2 3.1511 no . 4_674
H14 H3 2.7106 no . 4_674
H14 H10 3.1836 no . 2_467
H14 H15 3.4384 no . 3_656
H15 O4 2.6595 no . 3_646
H15 C4 3.5845 no . 2_467
H15 C10 3.0916 no . 4_664
H15 H2 3.0838 no . 2_467
H15 H3 3.1868 no . 2_467
H15 H8 3.3698 no . 4_664
H15 H9 2.9771 no . 4_664
H15 H10 2.4880 no . 4_664
H15 H11 3.2091 no . 4_664
H15 H14 3.4384 no . 3_646
H16 O1 3.1209 no . 3_746
H16 O3 3.5075 no . 4_664
H16 C1 3.4859 no . 3_746
H16 C2 3.4704 no . 3_746
H16 C9 3.0973 no . 3_746
H16 C10 3.4976 no . 4_664
H16 H6 2.6930 no . 3_746
H16 H9 2.9611 no . 4_664
H16 H10 3.1625 no . 4_664
H16 H11 2.8944 no . 4_664
H17 O2 2.6772 no . 1_545
H17 C5 3.3121 no . 1_545
H17 C6 3.4398 no . 2_567
H17 H2 3.4588 no . 2_467
H17 H4 2.7793 no . 2_567
H17 H5 3.4220 no . 2_567
H17 H7 3.5547 no . 1_545
H17 H9 3.2935 no . 4_664
H17 H10 3.4765 no . 4_664
