####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 1405286'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C15 H14 N2 O3 S'
_chemical_formula_moiety         'C15 H14 N2 O3 S'
_chemical_formula_weight         302.35
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_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                   6.182(5)
_cell_length_b                   8.842(7)
_cell_length_c                   26.31(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1438(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5055
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      32.70
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632.00
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.954

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            12391
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_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             3275
_reflns_number_gt                3164
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0748
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3275
_refine_ls_number_parameters     190
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0339P)²+0.1251P] 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         0.17
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.05(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.69565(8) -0.26530(6) 0.82839(2) 0.02526(14) Uani 1 4 d . . .
O1 O 0.2224(3) 0.16623(15) 0.82254(5) 0.0250(3) Uani 1 4 d . . .
O2 O -0.0705(3) 0.22006(18) 0.77529(6) 0.0303(3) Uani 1 4 d . . .
O3 O 0.3022(3) 0.07857(17) 0.94760(5) 0.0322(4) Uani 1 4 d . . .
N16 N 0.4697(3) -0.10690(19) 0.89928(6) 0.0215(3) Uani 1 4 d . . .
N19 N 0.6473(3) 0.03223(19) 0.84396(7) 0.0250(4) Uani 1 4 d . . .
C2 C 0.3767(3) -0.2390(2) 0.92288(7) 0.0204(4) Uani 1 4 d . . .
C4 C 0.5427(4) 0.1450(2) 0.87654(7) 0.0234(4) Uani 1 4 d . . .
C5 C 0.7089(4) 0.2394(3) 0.90597(8) 0.0306(5) Uani 1 4 d . . .
C6 C 0.6067(3) -0.1108(2) 0.85680(7) 0.0207(4) Uani 1 4 d . . .
C7 C 0.4198(3) 0.0402(2) 0.91319(7) 0.0233(4) Uani 1 4 d . . .
C8 C 0.1685(3) -0.2810(2) 0.90918(7) 0.0244(4) Uani 1 4 d . . .
C9 C 0.4945(4) -0.3208(2) 0.95814(7) 0.0244(4) Uani 1 4 d . . .
C10 C 0.1764(4) 0.4154(2) 0.81070(8) 0.0275(4) Uani 1 4 d . . .
C11 C 0.0786(4) -0.4101(2) 0.93051(8) 0.0282(5) Uani 1 4 d . . .
C12 C 0.4033(4) -0.4502(2) 0.97924(8) 0.0279(5) Uani 1 4 d . . .
C13 C 0.3645(4) 0.3926(2) 0.84170(8) 0.0268(5) Uani 1 4 d . . .
C14 C 0.1963(4) -0.4949(2) 0.96523(8) 0.0293(5) Uani 1 4 d . . .
C15 C -0.1916(4) 0.3343(3) 0.74836(9) 0.0363(5) Uani 1 4 d . . .
C17 C 0.1009(3) 0.2762(2) 0.80086(7) 0.0240(4) Uani 1 4 d . . .
C18 C 0.3886(3) 0.2422(2) 0.84795(7) 0.0231(4) Uani 1 4 d . . .
H5A H 0.81913 0.17245 0.92046 0.0367 Uiso 1 4 calc R . .
H5B H 0.63592 0.29438 0.93339 0.0367 Uiso 1 4 calc R . .
H5C H 0.77784 0.31176 0.88286 0.0367 Uiso 1 4 calc R . .
H8 H 0.08845 -0.22215 0.88553 0.0293 Uiso 1 4 calc R . .
H9 H 0.63551 -0.28908 0.96778 0.0292 Uiso 1 4 calc R . .
H10 H 0.1178 0.50899 0.79953 0.0329 Uiso 1 4 calc R . .
H11 H -0.0635 -0.4405 0.92133 0.0338 Uiso 1 4 calc R . .
H12 H 0.48271 -0.50809 1.00326 0.0334 Uiso 1 4 calc R . .
H13 H 0.45519 0.46931 0.85531 0.0322 Uiso 1 4 calc R . .
H14 H 0.13498 -0.58383 0.97949 0.0352 Uiso 1 4 calc R . .
H15A H -0.25769 0.40392 0.77283 0.0435 Uiso 1 4 calc R . .
H15B H -0.3051 0.28592 0.72807 0.0435 Uiso 1 4 calc R . .
H15C H -0.09416 0.39064 0.72589 0.0435 Uiso 1 4 calc R . .
H19 H 0.73019 0.0569 0.81806 0.0299 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 C6 1.651(2) yes . .
O1 C17 1.354(3) yes . .
O1 C18 1.398(3) yes . .
O2 C15 1.443(3) yes . .
O2 C17 1.350(3) yes . .
O3 C7 1.210(3) yes . .
N16 C2 1.442(3) yes . .
N16 C6 1.403(3) yes . .
N16 C7 1.386(3) yes . .
N19 C4 1.465(3) yes . .
N19 C6 1.333(3) yes . .
C2 C8 1.387(3) yes . .
C2 C9 1.384(3) yes . .
C4 C5 1.534(3) yes . .
C4 C7 1.538(3) yes . .
C4 C18 1.487(3) yes . .
C8 C11 1.388(3) yes . .
C9 C12 1.391(3) yes . .
C10 C13 1.434(3) yes . .
C10 C17 1.342(3) yes . .
C11 C14 1.387(3) yes . .
C12 C14 1.389(4) yes . .
C13 C18 1.349(3) yes . .
N19 H19 0.880 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 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 . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 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
C17 O1 C18 105.33(16) yes . . .
C15 O2 C17 113.24(18) yes . . .
C2 N16 C6 124.31(17) yes . . .
C2 N16 C7 123.88(17) yes . . .
C6 N16 C7 111.59(16) yes . . .
C4 N19 C6 114.47(18) yes . . .
N16 C2 C8 118.34(17) yes . . .
N16 C2 C9 120.12(18) yes . . .
C8 C2 C9 121.53(19) yes . . .
N19 C4 C5 111.72(19) yes . . .
N19 C4 C7 100.07(17) yes . . .
N19 C4 C18 112.33(16) yes . . .
C5 C4 C7 110.02(16) yes . . .
C5 C4 C18 111.72(18) yes . . .
C7 C4 C18 110.41(18) yes . . .
S1 C6 N16 125.61(16) yes . . .
S1 C6 N19 127.39(16) yes . . .
N16 C6 N19 106.99(17) yes . . .
O3 C7 N16 126.47(19) yes . . .
O3 C7 C4 126.7(2) yes . . .
N16 C7 C4 106.85(17) yes . . .
C2 C8 C11 119.09(19) yes . . .
C2 C9 C12 118.9(2) yes . . .
C13 C10 C17 105.24(19) yes . . .
C8 C11 C14 120.1(2) yes . . .
C9 C12 C14 120.1(2) yes . . .
C10 C13 C18 107.31(18) yes . . .
C11 C14 C12 120.3(2) yes . . .
O1 C17 O2 112.43(18) yes . . .
O1 C17 C10 112.60(19) yes . . .
O2 C17 C10 134.9(2) yes . . .
O1 C18 C4 115.80(18) yes . . .
O1 C18 C13 109.52(18) yes . . .
C4 C18 C13 134.63(19) yes . . .
C4 N19 H19 122.765 no . . .
C6 N19 H19 122.768 no . . .
C4 C5 H5A 109.471 no . . .
C4 C5 H5B 109.466 no . . .
C4 C5 H5C 109.472 no . . .
H5A C5 H5B 109.477 no . . .
H5A C5 H5C 109.471 no . . .
H5B C5 H5C 109.470 no . . .
C2 C8 H8 120.459 no . . .
C11 C8 H8 120.451 no . . .
C2 C9 H9 120.524 no . . .
C12 C9 H9 120.533 no . . .
C13 C10 H10 127.382 no . . .
C17 C10 H10 127.378 no . . .
C8 C11 H11 119.978 no . . .
C14 C11 H11 119.970 no . . .
C9 C12 H12 119.947 no . . .
C14 C12 H12 119.950 no . . .
C10 C13 H13 126.353 no . . .
C18 C13 H13 126.339 no . . .
C11 C14 H14 119.878 no . . .
C12 C14 H14 119.866 no . . .
O2 C15 H15A 109.476 no . . .
O2 C15 H15B 109.469 no . . .
O2 C15 H15C 109.467 no . . .
H15A C15 H15B 109.474 no . . .
H15A C15 H15C 109.468 no . . .
H15B C15 H15C 109.472 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
C17 O1 C18 C4 178.25(14) no . . . .
C17 O1 C18 C13 0.46(19) no . . . .
C18 O1 C17 O2 -178.95(14) no . . . .
C18 O1 C17 C10 -0.27(19) no . . . .
C15 O2 C17 O1 -175.07(15) no . . . .
C15 O2 C17 C10 6.6(3) no . . . .
C2 N16 C6 S1 -3.5(3) no . . . .
C2 N16 C6 N19 175.82(15) no . . . .
C6 N16 C2 C8 -96.2(2) no . . . .
C6 N16 C2 C9 83.6(2) no . . . .
C2 N16 C7 O3 3.5(3) no . . . .
C2 N16 C7 C4 -176.53(15) no . . . .
C7 N16 C2 C8 78.0(2) no . . . .
C7 N16 C2 C9 -102.1(2) no . . . .
C6 N16 C7 O3 178.41(18) no . . . .
C6 N16 C7 C4 -1.6(2) no . . . .
C7 N16 C6 S1 -178.34(15) no . . . .
C7 N16 C6 N19 1.0(2) no . . . .
C4 N19 C6 S1 179.48(15) no . . . .
C4 N19 C6 N16 0.2(2) no . . . .
C6 N19 C4 C5 115.32(18) no . . . .
C6 N19 C4 C7 -1.1(2) no . . . .
C6 N19 C4 C18 -118.22(18) no . . . .
N16 C2 C8 C11 178.29(15) no . . . .
N16 C2 C9 C12 -178.17(15) no . . . .
C8 C2 C9 C12 1.7(3) no . . . .
C9 C2 C8 C11 -1.6(3) no . . . .
N19 C4 C7 O3 -178.47(18) no . . . .
N19 C4 C7 N16 1.58(19) no . . . .
N19 C4 C18 O1 57.5(2) no . . . .
N19 C4 C18 C13 -125.5(2) no . . . .
C5 C4 C7 O3 63.8(3) no . . . .
C5 C4 C7 N16 -116.11(17) no . . . .
C5 C4 C18 O1 -176.05(15) no . . . .
C5 C4 C18 C13 1.0(3) no . . . .
C7 C4 C18 O1 -53.3(2) no . . . .
C7 C4 C18 C13 123.8(2) no . . . .
C18 C4 C7 O3 -59.9(3) no . . . .
C18 C4 C7 N16 120.13(16) no . . . .
C2 C8 C11 C14 0.4(3) no . . . .
C2 C9 C12 C14 -0.6(3) no . . . .
C13 C10 C17 O1 -0.0(2) no . . . .
C13 C10 C17 O2 178.3(2) no . . . .
C17 C10 C13 C18 0.3(2) no . . . .
C8 C11 C14 C12 0.7(3) no . . . .
C9 C12 C14 C11 -0.6(3) no . . . .
C10 C13 C18 O1 -0.5(2) no . . . .
C10 C13 C18 C4 -177.68(18) 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 3.182(3) no . .
O1 O3 3.416(3) no . .
O1 N16 3.499(3) no . .
O1 N19 2.936(3) no . .
O1 C6 3.529(3) no . .
O1 C7 2.901(3) no . .
O1 C15 3.545(3) no . .
O2 C13 3.551(3) no . .
O2 C18 3.428(3) no . .
O3 N19 3.487(3) no . .
O3 C2 2.919(3) no . .
O3 C5 3.089(3) no . .
O3 C6 3.472(3) no . .
O3 C8 3.437(3) no . .
O3 C18 3.042(3) no . .
N16 C5 3.405(4) no . .
N16 C18 3.406(3) no . .
N19 C2 3.586(3) no . .
C2 C14 2.758(3) no . .
C4 C17 3.573(3) no . .
C5 C6 3.415(4) no . .
C5 C13 3.038(3) no . .
C6 C8 3.391(3) no . .
C6 C9 3.322(3) no . .
C6 C18 3.408(4) no . .
C7 C8 3.239(4) no . .
C7 C9 3.435(4) no . .
C8 C12 2.783(3) no . .
C9 C11 2.786(4) no . .
C10 C15 2.895(4) no . .
S1 O2 3.582(3) no . 3_646
O1 C15 3.483(4) no . 3_546
O2 S1 3.582(3) no . 3_656
O2 N19 3.011(3) no . 1_455
O2 C10 3.578(3) no . 3_546
O3 C12 3.328(3) no . 2_447
O3 C14 3.427(3) no . 2_547
N19 O2 3.011(3) no . 1_655
C8 C13 3.599(3) no . 1_545
C10 O2 3.578(3) no . 3_556
C10 C11 3.561(4) no . 1_565
C11 C10 3.561(4) no . 1_545
C11 C13 3.409(3) no . 1_545
C12 O3 3.328(3) no . 2_547
C13 C8 3.599(3) no . 1_565
C13 C11 3.409(3) no . 1_565
C13 C14 3.554(4) no . 1_565
C14 O3 3.427(3) no . 2_447
C14 C13 3.554(4) no . 1_545
C15 O1 3.483(4) no . 3_556
S1 H19 2.8698 no . .
O1 H10 3.1575 no . .
O1 H13 3.1616 no . .
O1 H19 3.2866 no . .
O2 H10 2.8790 no . .
O3 H5A 3.3782 no . .
O3 H5B 2.8351 no . .
O3 H8 3.3886 no . .
N16 H5A 3.3283 no . .
N16 H8 2.5932 no . .
N16 H9 2.6255 no . .
N16 H19 3.0425 no . .
N19 H5A 2.5915 no . .
N19 H5B 3.3036 no . .
N19 H5C 2.7941 no . .
C2 H11 3.2528 no . .
C2 H12 3.2501 no . .
C4 H13 2.9710 no . .
C5 H13 2.8928 no . .
C5 H19 2.8234 no . .
C6 H5A 3.2870 no . .
C6 H8 3.4356 no . .
C6 H9 3.3229 no . .
C7 H5A 2.7382 no . .
C7 H5B 2.6678 no . .
C7 H5C 3.3616 no . .
C7 H8 3.1793 no . .
C7 H9 3.5099 no . .
C7 H19 3.1572 no . .
C8 H9 3.2739 no . .
C8 H14 3.2613 no . .
C9 H8 3.2729 no . .
C9 H14 3.2659 no . .
C10 H15A 2.8642 no . .
C10 H15C 2.7971 no . .
C11 H12 3.2640 no . .
C12 H11 3.2644 no . .
C13 H5B 3.0644 no . .
C13 H5C 2.8661 no . .
C14 H8 3.2645 no . .
C14 H9 3.2696 no . .
C15 H10 2.8029 no . .
C17 H13 3.1250 no . .
C17 H15A 2.5950 no . .
C17 H15B 3.1583 no . .
C17 H15C 2.5237 no . .
C18 H5A 3.3320 no . .
C18 H5B 2.7574 no . .
C18 H5C 2.6479 no . .
C18 H10 3.1609 no . .
C18 H19 2.7858 no . .
H5A H19 2.9334 no . .
H5B H13 2.8037 no . .
H5C H13 2.5386 no . .
H5C H19 2.8410 no . .
H8 H11 2.3446 no . .
H9 H12 2.3481 no . .
H10 H13 2.5743 no . .
H10 H15A 2.5971 no . .
H10 H15C 2.5624 no . .
H11 H14 2.3352 no . .
H12 H14 2.3368 no . .
S1 H8 2.8814 no . 1_655
S1 H10 3.3720 no . 1_645
S1 H11 3.2551 no . 1_655
S1 H13 2.8667 no . 1_545
S1 H15A 3.2824 no . 1_645
S1 H15B 2.8707 no . 3_546
S1 H15C 3.1638 no . 3_646
O1 H5A 3.5855 no . 1_455
O1 H5C 3.4246 no . 1_455
O1 H15A 3.4239 no . 3_546
O1 H15C 2.8618 no . 3_546
O1 H19 3.1950 no . 1_455
O2 H5C 3.0897 no . 1_455
O2 H10 2.7283 no . 3_546
O2 H15C 3.0857 no . 3_546
O2 H19 2.2058 no . 1_455
O3 H5A 3.1806 no . 1_455
O3 H5B 3.4817 no . 2_457
O3 H9 3.5454 no . 2_447
O3 H12 2.4413 no . 2_447
O3 H14 3.2685 no . 1_565
O3 H14 2.8133 no . 2_547
N19 H15B 3.5792 no . 3_546
N19 H15C 3.5461 no . 3_646
C2 H9 3.2496 no . 2_447
C2 H13 3.1698 no . 1_545
C5 H11 3.1863 no . 1_665
C5 H12 3.5710 no . 2_547
C5 H14 3.3441 no . 2_547
C6 H8 3.2266 no . 1_655
C6 H15B 3.0487 no . 3_546
C7 H12 3.4949 no . 2_447
C7 H14 3.1450 no . 2_547
C8 H9 3.3022 no . 2_447
C8 H10 3.4453 no . 1_545
C8 H13 3.1664 no . 1_545
C9 H5B 3.5731 no . 1_545
C9 H9 3.1094 no . 2_447
C9 H11 3.0861 no . 1_655
C9 H13 3.2899 no . 1_545
C10 H5C 3.2426 no . 1_455
C10 H11 3.5064 no . 1_565
C10 H15B 3.5224 no . 3_556
C11 H5C 3.3280 no . 1_445
C11 H9 3.1002 no . 1_455
C11 H9 3.2230 no . 2_447
C11 H10 3.5278 no . 1_545
C11 H13 3.2357 no . 1_545
C12 H5A 3.3312 no . 2_447
C12 H5B 2.9367 no . 1_545
C12 H9 3.0265 no . 2_447
C12 H13 3.3528 no . 1_545
C13 H15A 2.9580 no . 1_655
C14 H5A 3.4766 no . 2_447
C14 H5B 3.4002 no . 1_545
C14 H9 3.0906 no . 2_447
C14 H13 3.3206 no . 1_545
C15 H5C 3.5493 no . 1_455
C15 H10 3.1732 no . 3_546
C15 H19 3.1005 no . 1_455
C17 H5C 2.9568 no . 1_455
C17 H15C 3.4810 no . 3_546
C17 H19 3.0358 no . 1_455
C18 H15A 3.2760 no . 1_655
H5A O1 3.5855 no . 1_655
H5A O3 3.1806 no . 1_655
H5A C12 3.3312 no . 2_547
H5A C14 3.4766 no . 2_547
H5A H11 3.4984 no . 1_665
H5A H12 2.6763 no . 2_547
H5A H14 3.2967 no . 1_665
H5A H14 2.9731 no . 2_547
H5B O3 3.4817 no . 2_557
H5B C9 3.5731 no . 1_565
H5B C12 2.9367 no . 1_565
H5B C14 3.4002 no . 1_565
H5B H11 3.0081 no . 1_665
H5B H12 2.7068 no . 1_565
H5B H14 3.4959 no . 1_565
H5B H14 3.4856 no . 1_665
H5B H14 2.9529 no . 2_547
H5C O1 3.4246 no . 1_655
H5C O2 3.0897 no . 1_655
H5C C10 3.2426 no . 1_655
H5C C11 3.3280 no . 1_665
H5C C15 3.5493 no . 1_655
H5C C17 2.9568 no . 1_655
H5C H10 3.5021 no . 1_655
H5C H11 2.6048 no . 1_665
H5C H14 3.4915 no . 1_665
H5C H15A 3.0154 no . 1_655
H8 S1 2.8814 no . 1_455
H8 C6 3.2266 no . 1_455
H8 H9 3.5880 no . 1_455
H8 H10 3.2869 no . 1_545
H8 H15B 3.2760 no . 3_546
H8 H15C 3.0967 no . 3_546
H9 O3 3.5454 no . 2_547
H9 C2 3.2496 no . 2_547
H9 C8 3.3022 no . 2_547
H9 C9 3.1094 no . 2_547
H9 C11 3.1002 no . 1_655
H9 C11 3.2230 no . 2_547
H9 C12 3.0265 no . 2_547
H9 C14 3.0906 no . 2_547
H9 H8 3.5880 no . 1_655
H9 H9 3.5925 no . 2_447
H9 H9 3.5925 no . 2_547
H9 H11 2.5978 no . 1_655
H9 H12 3.4773 no . 2_547
H9 H14 3.5772 no . 2_547
H10 S1 3.3720 no . 1_465
H10 O2 2.7283 no . 3_556
H10 C8 3.4453 no . 1_565
H10 C11 3.5278 no . 1_565
H10 C15 3.1732 no . 3_556
H10 H5C 3.5021 no . 1_455
H10 H8 3.2869 no . 1_565
H10 H11 3.4242 no . 1_565
H10 H15B 2.8042 no . 3_556
H10 H15C 3.4433 no . 3_556
H10 H19 3.2610 no . 3_656
H11 S1 3.2551 no . 1_455
H11 C5 3.1863 no . 1_445
H11 C9 3.0861 no . 1_455
H11 C10 3.5064 no . 1_545
H11 H5A 3.4984 no . 1_445
H11 H5B 3.0081 no . 1_445
H11 H5C 2.6048 no . 1_445
H11 H9 2.5978 no . 1_455
H11 H10 3.4242 no . 1_545
H11 H12 3.5880 no . 1_455
H11 H13 3.5364 no . 1_445
H12 O3 2.4413 no . 2_547
H12 C5 3.5710 no . 2_447
H12 C7 3.4949 no . 2_547
H12 H5A 2.6763 no . 2_447
H12 H5B 2.7068 no . 1_545
H12 H9 3.4773 no . 2_447
H12 H11 3.5880 no . 1_655
H13 S1 2.8667 no . 1_565
H13 C2 3.1698 no . 1_565
H13 C8 3.1664 no . 1_565
H13 C9 3.2899 no . 1_565
H13 C11 3.2357 no . 1_565
H13 C12 3.3528 no . 1_565
H13 C14 3.3206 no . 1_565
H13 H11 3.5364 no . 1_665
H13 H15A 2.8625 no . 1_655
H14 O3 3.2685 no . 1_545
H14 O3 2.8133 no . 2_447
H14 C5 3.3441 no . 2_447
H14 C7 3.1450 no . 2_447
H14 H5A 3.2967 no . 1_445
H14 H5A 2.9731 no . 2_447
H14 H5B 3.4856 no . 1_445
H14 H5B 3.4959 no . 1_545
H14 H5B 2.9529 no . 2_447
H14 H5C 3.4915 no . 1_445
H14 H9 3.5772 no . 2_447
H15A S1 3.2824 no . 1_465
H15A O1 3.4239 no . 3_556
H15A C13 2.9580 no . 1_455
H15A C18 3.2760 no . 1_455
H15A H5C 3.0154 no . 1_455
H15A H13 2.8625 no . 1_455
H15A H19 3.2919 no . 1_455
H15B S1 2.8707 no . 3_556
H15B N19 3.5792 no . 3_556
H15B C6 3.0487 no . 3_556
H15B C10 3.5224 no . 3_546
H15B H8 3.2760 no . 3_556
H15B H10 2.8042 no . 3_546
H15B H19 3.1231 no . 1_455
H15C S1 3.1638 no . 3_656
H15C O1 2.8618 no . 3_556
H15C O2 3.0857 no . 3_556
H15C N19 3.5461 no . 3_656
H15C C17 3.4810 no . 3_556
H15C H8 3.0967 no . 3_556
H15C H10 3.4433 no . 3_546
H15C H19 2.9259 no . 3_656
H19 O1 3.1950 no . 1_655
H19 O2 2.2058 no . 1_655
H19 C15 3.1005 no . 1_655
H19 C17 3.0358 no . 1_655
H19 H10 3.2610 no . 3_646
H19 H15A 3.2919 no . 1_655
H19 H15B 3.1231 no . 1_655
H19 H15C 2.9259 no . 3_646

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N19 H19 O2 . . 1_655 3.011(3) 0.880 2.206 151.9 no

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
