# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_rrt_i9_10
_database_code_depnum_ccdc_archive 'CCDC 1499236'
_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_audit_creation_date             2016-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            'Sulfathiazoium besilate'
_chemical_name_systematic        
;
4-(1,3-thiazol-2(3H)-ylidenesulfamoyl)anilinium benzenesulfonate
;
_chemical_formula_moiety         'C9 H10 N3 O2 S2, C6 H5 O3 S'
_chemical_formula_sum            'C15 H15 N3 O5 S3'
_chemical_formula_weight         413.48
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   28.4964(13)
_cell_length_b                   8.1448(3)
_cell_length_c                   15.5302(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3604.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5771
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.30
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (1996) SADABS. University of Gottingen, Germany.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            85436
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.429
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2768
_reflns_number_total             4115
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+5.5171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(H1B)=Sof(H2AA)=Sof(C0AA)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C8)=
 Sof(H8)=1-FVAR(1)
 Sof(H1A)=Sof(C1AA)=Sof(C2AA)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(H2)=FVAR(1)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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
S002 S 0.32050(3) 1.17582(9) 0.63788(5) 0.02101(19) Uani 1 1 d . . . . .
S003 S 0.26432(3) 1.17845(12) 0.45103(6) 0.0393(3) Uani 1 1 d . . . . .
O004 O 0.27062(7) 1.1469(3) 0.63572(14) 0.0292(5) Uani 1 1 d . . . . .
O005 O 0.33948(8) 1.2581(3) 0.71230(14) 0.0325(6) Uani 1 1 d . . . . .
N00A N 0.33839(8) 1.2800(3) 0.55657(16) 0.0212(6) Uani 1 1 d . . . . .
N007 N 0.40941(9) 0.5126(3) 0.62919(19) 0.0193(5) Uani 1 1 d . . . . .
H00A H 0.3899(12) 0.435(4) 0.604(2) 0.025(9) Uiso 1 1 d . . . . .
H00B H 0.4099(12) 0.486(4) 0.687(3) 0.042(11) Uiso 1 1 d . . . . .
H00C H 0.4366(17) 0.513(6) 0.607(3) 0.073(16) Uiso 1 1 d . . . . .
N008 N 0.33216(10) 1.3647(4) 0.41524(18) 0.0279(6) Uani 1 1 d . . . . .
H008 H 0.3573(13) 1.416(4) 0.418(2) 0.038(11) Uiso 1 1 d . . . . .
C00C C 0.38835(10) 0.6758(3) 0.62499(17) 0.0167(6) Uani 1 1 d . . . . .
C00D C 0.34796(10) 0.9816(3) 0.62978(18) 0.0182(6) Uani 1 1 d . . . . .
C00E C 0.31569(10) 1.2776(3) 0.48202(19) 0.0206(7) Uani 1 1 d . . . . .
C00F C 0.39604(11) 0.9658(4) 0.6376(3) 0.0353(9) Uani 1 1 d . . . . .
H00F H 0.4152(13) 1.057(5) 0.643(2) 0.044(11) Uiso 1 1 d . . . . .
C00G C 0.34071(11) 0.6909(4) 0.6149(3) 0.0332(9) Uani 1 1 d . . . . .
H00G H 0.3233(12) 0.601(4) 0.606(2) 0.035(10) Uiso 1 1 d . . . . .
C00H C 0.32058(11) 0.8456(4) 0.6169(2) 0.0337(8) Uani 1 1 d . . . . .
H00H H 0.2884(13) 0.857(5) 0.617(2) 0.047(11) Uiso 1 1 d . . . . .
C00I C 0.41629(11) 0.8120(4) 0.6353(3) 0.0349(9) Uani 1 1 d . . . . .
H00I H 0.4493(13) 0.794(4) 0.642(2) 0.043(11) Uiso 1 1 d . . . . .
C00J C 0.30639(14) 1.3559(5) 0.3405(2) 0.0403(9) Uani 1 1 d . . . . .
H00J H 0.3152(13) 1.417(5) 0.290(3) 0.054(12) Uiso 1 1 d . . . . .
C00M C 0.26917(16) 1.2604(6) 0.3478(3) 0.0509(11) Uani 1 1 d . . . . .
H00M H 0.2455(16) 1.236(5) 0.313(3) 0.062(13) Uiso 1 1 d . . . . .
S001 S 0.44592(3) 0.46117(9) 0.87799(5) 0.02046(19) Uani 1 1 d . . . . .
O00B O 0.41943(9) 0.5083(4) 0.80296(15) 0.0531(8) Uani 1 1 d . . . . .
O006 O 0.49364(8) 0.5171(3) 0.87819(17) 0.0416(7) Uani 1 1 d . . . . .
O009 O 0.42035(9) 0.5096(4) 0.95374(15) 0.0514(8) Uani 1 1 d . . . . .
C1 C 0.41415(14) 0.1440(5) 0.8810(3) 0.0423(10) Uani 1 1 d . . . . .
H1A H 0.384(2) 0.191(7) 0.839(4) 0.021(16) Uiso 0.495(4) 1 d . . . A 1
H1B H 0.396(2) 0.182(7) 0.922(4) 0.010(14) Uiso 0.505(4) 1 d . . . A 2
H2AA H 0.386(3) -0.076(14) 0.875(6) 0.04(3) Uiso 0.505(4) 1 d . . . A 1
C1AA C 0.4471(2) 0.2447(9) 0.9045(5) 0.0209(15) Uani 0.495(4) 1 d . . . A 1
C2AA C 0.4105(11) -0.012(4) 0.8851(14) 0.039(5) Uani 0.495(4) 1 d . . . A 1
C5 C 0.4822(2) 0.1788(8) 0.9557(4) 0.0265(15) Uani 0.495(4) 1 d . . . A 1
H5 H 0.505(2) 0.238(7) 0.977(4) 0.013(16) Uiso 0.495(4) 1 d . . . A 1
C6 C 0.4802(3) 0.0152(9) 0.9734(5) 0.0382(19) Uani 0.495(4) 1 d . . . A 1
H6 H 0.5000 0.0000 1.0000 0.006(15) Uiso 0.990(7) 2 d S T P A 1
C7 C 0.4452(3) -0.0863(10) 0.9420(5) 0.042(2) Uani 0.495(4) 1 d . . . A 1
H7 H 0.450(2) -0.189(9) 0.957(4) 0.028(19) Uiso 0.495(4) 1 d . . . A 1
C0AA C 0.4487(2) 0.2519(8) 0.8539(5) 0.0218(14) Uani 0.505(4) 1 d . . . A 2
C2 C 0.4219(10) -0.033(4) 0.8795(19) 0.052(8) Uani 0.505(4) 1 d . . . A 2
H2 H 0.400(5) -0.116(15) 0.891(8) 0.07(4) Uiso 0.495(4) 1 d . . . A 2
C3 C 0.4861(3) 0.0272(9) 0.7791(5) 0.0293(16) Uani 0.505(4) 1 d . . . A 2
H3 H 0.5000 -0.020(11) 0.7500 0.11(4) Uiso 1.010(7) 2 d S T P A 2
C4 C 0.4834(2) 0.1940(8) 0.7978(4) 0.0242(15) Uani 0.505(4) 1 d . . . A 2
H4 H 0.5000 0.270(7) 0.7500 0.066(19) Uiso 1.010(7) 2 d S T P A 2
C8 C 0.4560(3) -0.0828(9) 0.8177(5) 0.0361(18) Uani 0.505(4) 1 d . . . A 2
H8 H 0.459(3) -0.210(13) 0.801(6) 0.10(4) Uiso 0.505(4) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S002 O004 1.441(2) . ?
S002 O005 1.441(2) . ?
S002 N00A 1.605(3) . ?
S002 C00D 1.769(3) . ?
S003 C00E 1.740(3) . ?
S003 C00M 1.742(4) . ?
N00A C00E 1.326(4) . ?
N007 H00A 0.92(3) . ?
N007 H00B 0.92(4) . ?
N007 H00C 0.85(5) . ?
N007 C00C 1.460(4) . ?
N008 H008 0.83(4) . ?
N008 C00E 1.341(4) . ?
N008 C00J 1.376(5) . ?
C00C C00G 1.372(4) . ?
C00C C00I 1.375(4) . ?
C00D C00F 1.382(4) . ?
C00D C00H 1.370(4) . ?
C00F H00F 0.93(4) . ?
C00F C00I 1.380(5) . ?
C00G H00G 0.90(4) . ?
C00G C00H 1.385(5) . ?
C00H H00H 0.92(4) . ?
C00I H00I 0.96(4) . ?
C00J H00J 0.96(4) . ?
C00J C00M 1.320(6) . ?
C00M H00M 0.89(4) . ?
S001 O00B 1.440(2) . ?
S001 O006 1.434(2) . ?
S001 O009 1.439(2) . ?
S001 C1AA 1.811(7) . ?
S001 C0AA 1.747(7) . ?
C1 H1A 1.13(6) . ?
C1 H1B 0.88(6) . ?
C1 C1AA 1.300(8) . ?
C1 C2AA 1.28(3) . ?
C1 C0AA 1.385(8) . ?
C1 C2 1.46(3) . ?
C1AA C5 1.385(10) . ?
C2AA H2AA 0.89(11) . ?
C2AA C7 1.46(3) . ?
C5 H5 0.87(6) . ?
C5 C6 1.362(10) . ?
C6 C6 1.422(16) 5_657 ?
C6 H6 0.711(8) . ?
C6 C7 1.382(12) . ?
C7 H7 0.88(7) . ?
C0AA C4 1.399(9) . ?
C2 H2 0.94(15) . ?
C2 C8 1.42(3) . ?
C3 C3 1.202(17) 3_656 ?
C3 H3 0.71(5) . ?
C3 C4 2.007(10) 3_656 ?
C3 C4 1.392(10) . ?
C3 C8 1.377(10) . ?
C4 C3 2.007(10) 3_656 ?
C4 C4 1.762(12) 3_656 ?
C4 H4 1.08(3) . ?
C8 H8 1.07(11) . ?

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
O004 S002 O005 117.69(14) . . ?
O004 S002 N00A 112.42(13) . . ?
O004 S002 C00D 106.77(13) . . ?
O005 S002 N00A 105.42(13) . . ?
O005 S002 C00D 107.85(13) . . ?
N00A S002 C00D 106.05(13) . . ?
C00E S003 C00M 90.57(18) . . ?
C00E N00A S002 121.6(2) . . ?
H00A N007 H00B 105(3) . . ?
H00A N007 H00C 113(4) . . ?
H00B N007 H00C 112(4) . . ?
C00C N007 H00A 110.7(19) . . ?
C00C N007 H00B 105(2) . . ?
C00C N007 H00C 111(3) . . ?
C00E N008 H008 121(3) . . ?
C00E N008 C00J 116.0(3) . . ?
C00J N008 H008 123(3) . . ?
C00G C00C N007 119.5(3) . . ?
C00G C00C C00I 121.0(3) . . ?
C00I C00C N007 119.4(3) . . ?
C00F C00D S002 121.0(2) . . ?
C00H C00D S002 118.8(2) . . ?
C00H C00D C00F 120.2(3) . . ?
N00A C00E S003 131.2(2) . . ?
N00A C00E N008 119.8(3) . . ?
N008 C00E S003 109.0(2) . . ?
C00D C00F H00F 121(2) . . ?
C00I C00F C00D 119.8(3) . . ?
C00I C00F H00F 119(2) . . ?
C00C C00G H00G 119(2) . . ?
C00C C00G C00H 119.2(3) . . ?
C00H C00G H00G 121(2) . . ?
C00D C00H C00G 120.2(3) . . ?
C00D C00H H00H 119(2) . . ?
C00G C00H H00H 120(2) . . ?
C00C C00I C00F 119.6(3) . . ?
C00C C00I H00I 117(2) . . ?
C00F C00I H00I 123(2) . . ?
N008 C00J H00J 121(2) . . ?
C00M C00J N008 112.7(4) . . ?
C00M C00J H00J 126(2) . . ?
S003 C00M H00M 114(3) . . ?
C00J C00M S003 111.7(3) . . ?
C00J C00M H00M 134(3) . . ?
O00B S001 C1AA 117.0(3) . . ?
O00B S001 C0AA 96.3(3) . . ?
O006 S001 O00B 114.46(17) . . ?
O006 S001 O009 113.04(17) . . ?
O006 S001 C1AA 106.9(2) . . ?
O006 S001 C0AA 105.5(2) . . ?
O009 S001 O00B 108.85(15) . . ?
O009 S001 C1AA 95.2(3) . . ?
O009 S001 C0AA 117.8(3) . . ?
C1AA C1 H1A 119(3) . . ?
C2AA C1 H1A 108(3) . . ?
C2AA C1 C1AA 132.3(13) . . ?
C0AA C1 H1B 115(4) . . ?
C0AA C1 C2 120.9(13) . . ?
C2 C1 H1B 117(4) . . ?
C1 C1AA S001 122.4(5) . . ?
C1 C1AA C5 116.0(6) . . ?
C5 C1AA S001 121.4(5) . . ?
C1 C2AA H2AA 130(7) . . ?
C1 C2AA C7 112.8(19) . . ?
C7 C2AA H2AA 114(7) . . ?
C1AA C5 H5 122(4) . . ?
C6 C5 C1AA 117.6(7) . . ?
C6 C5 H5 120(4) . . ?
C5 C6 C6 104.6(9) . 5_657 ?
C5 C6 H6 104.6(9) . . ?
C5 C6 C7 123.0(8) . . ?
C6 C6 H6 0.0(6) 5_657 . ?
C7 C6 C6 132.4(9) . 5_657 ?
C7 C6 H6 132.4(9) . . ?
C2AA C7 H7 132(5) . . ?
C6 C7 C2AA 117.1(14) . . ?
C6 C7 H7 111(4) . . ?
C1 C0AA S001 121.4(5) . . ?
C1 C0AA C4 118.5(6) . . ?
C4 C0AA S001 119.6(5) . . ?
C1 C2 H2 127(8) . . ?
C8 C2 C1 113(2) . . ?
C8 C2 H2 113(8) . . ?
C3 C3 H3 33(6) 3_656 . ?
C3 C3 C4 42.9(3) 3_656 3_656 ?
C3 C3 C4 101.2(4) 3_656 . ?
C3 C3 C8 137.5(5) 3_656 . ?
C4 C3 H3 75(6) 3_656 . ?
C4 C3 H3 134(7) . . ?
C4 C3 C4 59.2(5) . 3_656 ?
C8 C3 H3 106(6) . . ?
C8 C3 C4 165.8(6) . 3_656 ?
C8 C3 C4 120.6(8) . . ?
C0AA C4 C3 154.8(6) . 3_656 ?
C0AA C4 C4 154.8(5) . 3_656 ?
C0AA C4 H4 123(3) . . ?
C3 C4 C0AA 119.9(6) . . ?
C3 C4 C3 36.0(6) . 3_656 ?
C3 C4 C4 78.1(4) . 3_656 ?
C3 C4 H4 78(3) 3_656 . ?
C3 C4 H4 113(3) . . ?
C4 C4 C3 42.7(3) 3_656 3_656 ?
C4 C4 H4 35(3) 3_656 . ?
C2 C8 H8 119(5) . . ?
C3 C8 C2 122.2(14) . . ?
C3 C8 H8 119(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
S002 N00A C00E S003 1.9(4) . . . . ?
S002 N00A C00E N008 -179.1(2) . . . . ?
S002 C00D C00F C00I 176.7(3) . . . . ?
S002 C00D C00H C00G -176.5(3) . . . . ?
O004 S002 N00A C00E -26.7(3) . . . . ?
O004 S002 C00D C00F -174.3(3) . . . . ?
O004 S002 C00D C00H 4.7(3) . . . . ?
O005 S002 N00A C00E -156.1(2) . . . . ?
O005 S002 C00D C00F -46.9(3) . . . . ?
O005 S002 C00D C00H 132.1(3) . . . . ?
N00A S002 C00D C00F 65.7(3) . . . . ?
N00A S002 C00D C00H -115.3(3) . . . . ?
N007 C00C C00G C00H 175.6(3) . . . . ?
N007 C00C C00I C00F -175.4(3) . . . . ?
N008 C00J C00M S003 0.9(5) . . . . ?
C00C C00G C00H C00D -0.7(6) . . . . ?
C00D S002 N00A C00E 89.7(3) . . . . ?
C00D C00F C00I C00C 0.3(6) . . . . ?
C00E S003 C00M C00J -1.0(4) . . . . ?
C00E N008 C00J C00M -0.2(5) . . . . ?
C00F C00D C00H C00G 2.5(5) . . . . ?
C00G C00C C00I C00F 1.5(5) . . . . ?
C00H C00D C00F C00I -2.2(6) . . . . ?
C00I C00C C00G C00H -1.3(5) . . . . ?
C00J N008 C00E S003 -0.5(4) . . . . ?
C00J N008 C00E N00A -179.7(3) . . . . ?
C00M S003 C00E N00A 179.9(3) . . . . ?
C00M S003 C00E N008 0.8(3) . . . . ?
S001 C1AA C5 C6 179.2(5) . . . . ?
S001 C0AA C4 C3 179.3(5) . . . . ?
S001 C0AA C4 C3 -166.7(9) . . . 3_656 ?
S001 C0AA C4 C4 -49.1(16) . . . 3_656 ?
O00B S001 C1AA C1 -25.1(7) . . . . ?
O00B S001 C1AA C5 158.8(5) . . . . ?
O00B S001 C0AA C1 -89.0(6) . . . . ?
O00B S001 C0AA C4 83.5(6) . . . . ?
O006 S001 C1AA C1 -154.8(5) . . . . ?
O006 S001 C1AA C5 29.0(7) . . . . ?
O006 S001 C0AA C1 153.4(5) . . . . ?
O006 S001 C0AA C4 -34.1(6) . . . . ?
O009 S001 C1AA C1 89.2(6) . . . . ?
O009 S001 C1AA C5 -87.0(6) . . . . ?
O009 S001 C0AA C1 26.2(7) . . . . ?
O009 S001 C0AA C4 -161.3(5) . . . . ?
C1 C1AA C5 C6 2.8(10) . . . . ?
C1 C2AA C7 C6 -8(3) . . . . ?
C1 C0AA C4 C3 6.0(16) . . . 3_656 ?
C1 C0AA C4 C3 -8.0(9) . . . . ?
C1 C0AA C4 C4 123.6(12) . . . 3_656 ?
C1 C2 C8 C3 15(3) . . . . ?
C1AA C1 C2AA C7 14(3) . . . . ?
C1AA C5 C6 C6 -179.7(7) . . . 5_657 ?
C1AA C5 C6 C7 0.7(11) . . . . ?
C2AA C1 C1AA S001 171.8(16) . . . . ?
C2AA C1 C1AA C5 -11.9(19) . . . . ?
C5 C6 C7 C2AA 2.2(16) . . . . ?
C6 C6 C7 C2AA -177.3(15) 5_657 . . . ?
C0AA C1 C2 C8 -25(2) . . . . ?
C2 C1 C0AA S001 -164.9(14) . . . . ?
C2 C1 C0AA C4 22.6(16) . . . . ?
C3 C3 C4 C0AA 169.9(7) 3_656 . . . ?
C3 C3 C4 C4 8.9(7) 3_656 . . 3_656 ?
C3 C3 C8 C2 -170.4(17) 3_656 . . . ?
C4 C3 C4 C0AA 161.0(8) 3_656 . . . ?
C4 C3 C4 C3 -8.9(7) 3_656 . . 3_656 ?
C4 C3 C8 C2 -87(3) 3_656 . . . ?
C4 C3 C8 C2 -1.6(17) . . . . ?
C8 C3 C4 C0AA -2.5(10) . . . . ?
C8 C3 C4 C3 -172.4(12) . . . 3_656 ?
C8 C3 C4 C4 -163.5(7) . . . 3_656 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_ee_sulfa_bf4_0m
_database_code_depnum_ccdc_archive 'CCDC 1499239'
_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Sulfathiazoium tetrafluoroborate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H10 B F4 N3 O2 S2'
_chemical_formula_weight         343.13

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0557(2)
_cell_length_b                   9.9422(3)
_cell_length_c                   17.2090(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5700(10)
_cell_angle_gamma                90.00
_cell_volume                     1378.22(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.44
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_T_max  0.8299
_exptl_absorpt_process_details   'Bruker SAINT'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36555
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         30.06
_reflns_number_total             4023
_reflns_number_gt                3622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0476P)²+0.9005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4023
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.20898(4) 0.31777(4) 0.216501(18) 0.01835(9) Uani 1 1 d . . .
S2 S 0.22985(8) 0.51812(4) 0.06746(2) 0.04331(15) Uani 1 1 d . . .
O1 O 0.11296(12) 0.44110(12) 0.22023(6) 0.0261(2) Uani 1 1 d . . .
O2 O 0.15135(14) 0.20891(13) 0.26434(6) 0.0299(3) Uani 1 1 d . . .
N1 N 0.22350(14) 0.26062(12) 0.13062(6) 0.0183(2) Uani 1 1 d . . .
N2 N 0.24694(19) 0.29633(13) -0.00155(7) 0.0259(3) Uani 1 1 d . . .
N3 N 0.87665(14) 0.47488(13) 0.33905(7) 0.0181(2) Uani 1 1 d . . .
C1 C 0.41105(15) 0.36030(14) 0.24910(7) 0.0173(2) Uani 1 1 d . . .
C2 C 0.42047(17) 0.43733(17) 0.31628(9) 0.0270(3) Uani 1 1 d . . .
H2 H 0.3220 0.4658 0.3414 0.032 Uiso 1 1 calc R . .
C3 C 0.57442(18) 0.47222(17) 0.34637(9) 0.0272(3) Uani 1 1 d . . .
H3 H 0.5831 0.5234 0.3928 0.033 Uiso 1 1 calc R . .
C4 C 0.71513(15) 0.43151(14) 0.30785(8) 0.0175(2) Uani 1 1 d . . .
C5 C 0.70779(17) 0.35322(17) 0.24188(9) 0.0257(3) Uani 1 1 d . . .
H5 H 0.8066 0.3246 0.2172 0.031 Uiso 1 1 calc R . .
C6 C 0.55285(18) 0.31678(17) 0.21198(9) 0.0260(3) Uani 1 1 d . . .
H6 H 0.5446 0.2627 0.1666 0.031 Uiso 1 1 calc R . .
C7 C 0.23281(17) 0.34461(14) 0.07045(8) 0.0187(2) Uani 1 1 d . . .
C8 C 0.2564(3) 0.39114(18) -0.05980(9) 0.0385(4) Uani 1 1 d . . .
H8 H 0.2653 0.3696 -0.1134 0.046 Uiso 1 1 calc R . .
C9 C 0.2517(4) 0.51604(19) -0.03253(11) 0.0521(6) Uani 1 1 d . . .
H9 H 0.2594 0.5943 -0.0639 0.063 Uiso 1 1 calc R . .
B1 B 0.2135(2) 0.87700(16) 0.96900(9) 0.0210(3) Uani 1 1 d . . .
F11 F 0.13885(13) 0.85132(12) 0.89807(6) 0.0368(2) Uani 1 1 d . . .
F12 F 0.37545(12) 0.83359(11) 0.96791(6) 0.0356(2) Uani 1 1 d . . .
F13 F 0.20928(16) 1.01508(10) 0.98447(7) 0.0422(3) Uani 1 1 d . . .
F14 F 0.12722(13) 0.81143(9) 1.02814(5) 0.0296(2) Uani 1 1 d . . .
H31N H 0.955(3) 0.467(2) 0.3028(13) 0.032(5) Uiso 1 1 d . . .
H32N H 0.871(2) 0.558(2) 0.3537(12) 0.025(5) Uiso 1 1 d . . .
H33N H 0.901(2) 0.425(2) 0.3794(12) 0.024(5) Uiso 1 1 d . . .
H2N H 0.249(3) 0.216(3) -0.0118(13) 0.041(6) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4395(11) . ?
S1 O1 1.4515(12) . ?
S1 N1 1.5888(12) . ?
S1 C1 1.7678(13) . ?
S2 C7 1.7260(14) . ?
S2 C9 1.7316(19) . ?
N1 C7 1.3328(17) . ?
N2 C7 1.3347(17) . ?
N2 C8 1.379(2) . ?
N2 H2N 0.82(3) . ?
N3 C4 1.4674(16) . ?
N3 H31N 0.89(2) . ?
N3 H32N 0.87(2) . ?
N3 H33N 0.87(2) . ?
C1 C6 1.3837(18) . ?
C1 C2 1.3883(19) . ?
C2 C3 1.3834(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.3795(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3773(18) . ?
C5 C6 1.3933(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.328(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
B1 F12 1.3742(19) . ?
B1 F11 1.3794(19) . ?
B1 F13 1.3989(18) . ?
B1 F14 1.3994(17) . ?

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
O2 S1 O1 115.77(7) . . ?
O2 S1 N1 106.88(7) . . ?
O1 S1 N1 112.79(6) . . ?
O2 S1 C1 107.43(7) . . ?
O1 S1 C1 105.86(7) . . ?
N1 S1 C1 107.74(6) . . ?
C7 S2 C9 90.93(8) . . ?
C7 N1 S1 120.25(10) . . ?
C7 N2 C8 115.78(13) . . ?
C7 N2 H2N 123.6(16) . . ?
C8 N2 H2N 120.6(16) . . ?
C4 N3 H31N 110.3(13) . . ?
C4 N3 H32N 109.9(13) . . ?
H31N N3 H32N 109.0(19) . . ?
C4 N3 H33N 108.2(13) . . ?
H31N N3 H33N 110.6(18) . . ?
H32N N3 H33N 108.8(18) . . ?
C6 C1 C2 121.23(12) . . ?
C6 C1 S1 122.72(10) . . ?
C2 C1 S1 116.02(10) . . ?
C3 C2 C1 119.43(12) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.98(13) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 122.22(12) . . ?
C5 C4 N3 119.89(12) . . ?
C3 C4 N3 117.89(12) . . ?
C4 C5 C6 118.84(12) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 119.27(13) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C7 N2 120.12(13) . . ?
N1 C7 S2 130.43(10) . . ?
N2 C7 S2 109.45(10) . . ?
C9 C8 N2 112.36(15) . . ?
C9 C8 H8 123.8 . . ?
N2 C8 H8 123.8 . . ?
C8 C9 S2 111.46(13) . . ?
C8 C9 H9 124.3 . . ?
S2 C9 H9 124.3 . . ?
F12 B1 F11 109.60(13) . . ?
F12 B1 F13 109.62(13) . . ?
F11 B1 F13 109.80(13) . . ?
F12 B1 F14 110.01(13) . . ?
F11 B1 F14 109.99(13) . . ?
F13 B1 F14 107.78(12) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.084
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_ee_sulfa_no3_0m
_database_code_depnum_ccdc_archive 'CCDC 1499238'
_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_audit_creation_date             2016-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            'Sulfathiazoium hydrogen dinitrate'
_chemical_name_systematic        
;
4-(1,3-thiazol-2(3H)-ylidenesulfamoyl)anilinium nitrate nitric acid
;
_chemical_formula_moiety         '2(C9 H10 N3 O2 S2), 2(N O3), H N O3'
_chemical_formula_sum            'C18 H21 N9 O13 S4'
_chemical_formula_weight         699.68
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9484(4)
_cell_length_b                   8.2585(2)
_cell_length_c                   22.9621(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.8180(10)
_cell_angle_gamma                90
_cell_volume                     2784.32(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67503
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.065
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5971
_reflns_number_total             8100
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.7483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(O1AA)=Sof(O0AA)=Sof(O2AA)=1-FVAR(1)
 Sof(O00H)=Sof(O00Q)=Sof(O00W)=FVAR(1)
 Sof(O4AA)=Sof(O3AA)=Sof(O6)=1-FVAR(2)
 Sof(O00V)=Sof(O00Y)=Sof(O018)=FVAR(2)
 Sof(O1)=Sof(O2)=Sof(O4)=1-FVAR(3)
 Sof(O6AA)=Sof(O7AA)=Sof(O5AA)=FVAR(3)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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
S001 S 0.13148(3) 0.30896(5) 0.49677(2) 0.01997(10) Uani 1 1 d . . . . .
S002 S 0.32770(3) 0.67823(5) 0.68535(2) 0.02023(10) Uani 1 1 d . . . . .
S003 S 0.42112(3) 0.73805(6) 0.82372(2) 0.02831(11) Uani 1 1 d . . . . .
S004 S -0.02920(3) 0.28760(7) 0.37797(2) 0.03428(13) Uani 1 1 d . . . . .
O005 O 0.03847(9) 0.29044(16) 0.50404(6) 0.0277(3) Uani 1 1 d . . . . .
O006 O 0.29505(9) 0.59201(16) 0.63060(6) 0.0300(3) Uani 1 1 d . . . . .
O007 O 0.26518(9) 0.69654(17) 0.72555(6) 0.0299(3) Uani 1 1 d . . . . .
O008 O 0.19245(10) 0.39607(16) 0.54231(6) 0.0314(3) Uani 1 1 d . . . . .
N009 N 0.42078(10) 0.59130(18) 0.71402(6) 0.0216(3) Uani 1 1 d . . . . .
N00A N 0.53038(11) 1.66140(18) 0.53336(7) 0.0249(3) Uani 1 1 d . . . . .
N00B N 0.29406(11) -0.3510(2) 0.49479(8) 0.0246(3) Uani 1 1 d . . . . .
N00C N 0.41787(13) 1.3392(2) 0.60992(8) 0.0272(3) Uani 1 1 d . . . . .
N00D N 0.09683(11) 0.4108(2) 0.33434(7) 0.0253(3) Uani 1 1 d . . . . .
N00E N 0.14185(10) 0.39324(18) 0.43601(6) 0.0220(3) Uani 1 1 d . . . . .
N00F N 0.54636(11) 0.5800(2) 0.79018(7) 0.0257(3) Uani 1 1 d . . . . .
N00G N 0.34150(11) -0.4095(2) 0.34020(7) 0.0311(4) Uani 1 1 d . . . . .
O00H O 0.40855(12) -0.4097(2) 0.31447(8) 0.0340(5) Uani 0.824(3) 1 d . . P A 1
C00J C 0.46117(11) 0.6294(2) 0.76895(7) 0.0196(3) Uani 1 1 d . . . . .
C00L C 0.35636(11) 0.8760(2) 0.66546(7) 0.0181(3) Uani 1 1 d . . . . .
C00M C 0.17744(11) 0.1112(2) 0.49471(7) 0.0184(3) Uani 1 1 d . . . . .
C00N C 0.08008(11) 0.3678(2) 0.38750(8) 0.0203(3) Uani 1 1 d . . . . .
C00O C 0.25334(11) -0.1903(2) 0.49524(7) 0.0199(3) Uani 1 1 d . . . . .
C00P C 0.39572(12) 1.1785(2) 0.62936(7) 0.0208(3) Uani 1 1 d . . . . .
O00Q O 0.33501(16) -0.3120(2) 0.37861(8) 0.0446(6) Uani 0.824(3) 1 d . . P A 1
C00R C 0.17322(12) -0.1723(2) 0.51534(8) 0.0240(4) Uani 1 1 d . . . . .
C00S C 0.29784(13) 1.0020(2) 0.66976(9) 0.0259(4) Uani 1 1 d . . . . .
N00T N 0.29351(14) -0.8999(3) 0.30143(10) 0.0445(5) Uani 1 1 d . . . . .
C00U C 0.31765(13) 1.1557(2) 0.65136(9) 0.0257(4) Uani 1 1 d . . . . .
O00V O 0.21894(16) -0.8625(3) 0.31286(12) 0.0522(8) Uani 0.814(6) 1 d . . P B 1
O00W O 0.27905(13) -0.5100(3) 0.32237(11) 0.0540(7) Uani 0.824(3) 1 d . . P A 1
C00X C 0.13445(13) -0.0192(2) 0.51508(8) 0.0243(4) Uani 1 1 d . . . . .
O00Y O 0.34874(15) -0.7791(3) 0.29369(14) 0.0579(9) Uani 0.814(6) 1 d . . P B 1
C00Z C 0.43650(14) 0.8999(2) 0.64411(9) 0.0296(4) Uani 1 1 d . . . . .
C010 C 0.25829(14) 0.0918(2) 0.47467(10) 0.0332(5) Uani 1 1 d . . . . .
C011 C 0.29716(14) -0.0602(3) 0.47537(11) 0.0359(5) Uani 1 1 d . . . . .
C013 C 0.58223(14) 0.6265(3) 0.84767(9) 0.0317(4) Uani 1 1 d . . . . .
C014 C 0.45653(14) 1.0531(2) 0.62613(9) 0.0314(4) Uani 1 1 d . . . . .
C015 C 0.52402(15) 0.7136(3) 0.87218(9) 0.0323(4) Uani 1 1 d . . . . .
C016 C -0.04396(15) 0.3116(3) 0.30166(9) 0.0378(5) Uani 1 1 d . . . . .
C017 C 0.02813(14) 0.3792(3) 0.28649(9) 0.0332(4) Uani 1 1 d . . . . .
O018 O 0.3217(2) -1.0335(4) 0.29824(18) 0.0716(10) Uani 0.814(6) 1 d . . P B 1
H00A H 0.3551(18) -0.346(3) 0.5146(11) 0.044(7) Uiso 1 1 d . . . . .
H00Z H 0.4734(17) 0.811(3) 0.6409(11) 0.041(7) Uiso 1 1 d . . . . .
H00H H 0.5723(16) 0.525(3) 0.7677(11) 0.040(7) Uiso 1 1 d . . . . .
H00B H 0.2932(16) -0.378(3) 0.4583(11) 0.035(6) Uiso 1 1 d . . . . .
H00U H 0.2754(16) 1.246(3) 0.6514(10) 0.038(6) Uiso 1 1 d . . . . .
H00X H 0.0789(16) -0.003(3) 0.5263(10) 0.035(6) Uiso 1 1 d . . . . .
H011 H 0.3519(19) -0.071(3) 0.4646(12) 0.056(8) Uiso 1 1 d . . . . .
H013 H 0.6435(16) 0.596(3) 0.8643(10) 0.040(6) Uiso 1 1 d . . . . .
H010 H 0.2847(17) 0.183(3) 0.4601(11) 0.043(7) Uiso 1 1 d . . . . .
H015 H 0.5329(16) 0.756(3) 0.9082(11) 0.036(6) Uiso 1 1 d . . . . .
H00R H 0.1491(16) -0.261(3) 0.5308(10) 0.037(6) Uiso 1 1 d . . . . .
H014 H 0.5100(18) 1.075(3) 0.6121(11) 0.051(7) Uiso 1 1 d . . . . .
H016 H -0.0968(19) 0.284(3) 0.2777(12) 0.050(7) Uiso 1 1 d . . . . .
O1AA O 0.2679(5) -0.4177(12) 0.3628(3) 0.036(2) Uani 0.176(3) 1 d . . P A -1
O0AA O 0.3989(6) -0.3131(13) 0.3616(6) 0.058(3) Uani 0.176(3) 1 d . . P A -1
O2AA O 0.3581(9) -0.5200(15) 0.3075(5) 0.067(4) Uani 0.176(3) 1 d . . P A -1
O4AA O 0.2700(11) -0.7823(17) 0.3256(6) 0.077(5) Uani 0.186(6) 1 d . . P B -1
O3AA O 0.3602(9) -0.8694(18) 0.2672(7) 0.076(5) Uani 0.186(6) 1 d . . P B -1
O6 O 0.2678(14) -1.0371(18) 0.3009(8) 0.080(5) Uani 0.186(6) 1 d . . P B -1
O6AA O 0.4690(2) 1.6218(6) 0.56256(18) 0.0289(8) Uani 0.689(15) 1 d . . P C 1
O7AA O 0.5086(4) 1.7473(7) 0.4901(2) 0.0398(10) Uani 0.689(15) 1 d . . P C 1
H00E H 0.3784(17) 1.412(3) 0.6154(11) 0.043(7) Uiso 1 1 d . . . . .
H00C H 0.2613(18) -0.423(3) 0.5086(11) 0.046(7) Uiso 1 1 d . . . . .
H017 H 0.0354(16) 0.401(3) 0.2462(11) 0.041(7) Uiso 1 1 d . . . . .
H00S H 0.2448(16) 0.981(3) 0.6856(10) 0.036(6) Uiso 1 1 d . . . . .
H00F H 0.4705(19) 1.372(3) 0.6323(12) 0.048(7) Uiso 1 1 d . . . . .
H00G H 0.4269(19) 1.336(3) 0.5707(13) 0.056(8) Uiso 1 1 d . . . . .
H00D H 0.1466(16) 0.448(3) 0.3326(10) 0.033(6) Uiso 1 1 d . . . . .
H00Y H 0.322(3) -0.687(7) 0.312(2) 0.126(17) Uiso 1 1 d . . . . .
O5AA O 0.60863(18) 1.6150(3) 0.5513(4) 0.0473(16) Uani 0.689(15) 1 d . . P C 1
O1 O 0.6072(4) 1.6281(9) 0.5172(6) 0.032(2) Uani 0.311(15) 1 d . . P C -1
O2 O 0.5076(17) 1.6042(13) 0.5744(7) 0.074(5) Uani 0.311(15) 1 d . . P C -1
O4 O 0.4798(10) 1.749(2) 0.4960(8) 0.065(3) Uani 0.311(15) 1 d . . P C -1


_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
S001 O005 1.4392(14) . ?
S001 O008 1.4437(14) . ?
S001 N00E 1.5925(15) . ?
S001 C00M 1.7757(17) . ?
S002 O006 1.4475(13) . ?
S002 O007 1.4395(14) . ?
S002 N009 1.5941(15) . ?
S002 C00L 1.7699(17) . ?
S003 C00J 1.7403(17) . ?
S003 C015 1.733(2) . ?
S004 C00N 1.7380(18) . ?
S004 C016 1.736(2) . ?
N009 C00J 1.330(2) . ?
N00A O6AA 1.276(4) . ?
N00A O7AA 1.215(6) . ?
N00A O5AA 1.226(3) . ?
N00A O1 1.301(7) . ?
N00A O2 1.162(10) . ?
N00A O4 1.260(15) . ?
N00B C00O 1.461(2) . ?
N00B H00A 0.94(3) . ?
N00B H00B 0.86(2) . ?
N00B H00C 0.87(3) . ?
N00C C00P 1.458(2) . ?
N00C H00E 0.87(3) . ?
N00C H00F 0.90(3) . ?
N00C H00G 0.94(3) . ?
N00D C00N 1.339(2) . ?
N00D C017 1.381(3) . ?
N00D H00D 0.81(2) . ?
N00E C00N 1.323(2) . ?
N00F C00J 1.339(2) . ?
N00F C013 1.383(2) . ?
N00F H00H 0.84(2) . ?
N00G O00H 1.255(2) . ?
N00G O00Q 1.211(2) . ?
N00G O00W 1.259(3) . ?
N00G O1AA 1.303(8) . ?
N00G O0AA 1.206(10) . ?
N00G O2AA 1.237(10) . ?
O00H O0AA 1.373(12) . ?
O00H O2AA 1.175(13) . ?
C00L C00S 1.375(2) . ?
C00L C00Z 1.391(2) . ?
C00M C00X 1.380(2) . ?
C00M C010 1.381(3) . ?
C00O C00R 1.370(2) . ?
C00O C011 1.380(3) . ?
C00P C00U 1.369(2) . ?
C00P C014 1.389(3) . ?
O00Q O1AA 1.327(9) . ?
O00Q O0AA 1.098(10) . ?
C00R C00X 1.390(3) . ?
C00R H00R 0.92(2) . ?
C00S C00U 1.387(3) . ?
C00S H00S 0.95(2) . ?
N00T O00V 1.232(3) . ?
N00T O00Y 1.328(3) . ?
N00T O018 1.188(4) . ?
N00T O4AA 1.204(12) . ?
N00T O3AA 1.404(12) . ?
N00T O6 1.195(15) . ?
C00U H00U 0.98(2) . ?
O00V O4AA 1.012(17) . ?
O00V O6 1.662(17) . ?
O00W O1AA 1.237(8) . ?
O00W O2AA 1.293(11) . ?
C00X H00X 0.92(2) . ?
O00Y O4AA 1.499(13) . ?
O00Y O3AA 0.998(14) . ?
O00Y H00Y 0.99(5) . ?
C00Z C014 1.381(3) . ?
C00Z H00Z 0.93(3) . ?
C010 C011 1.382(3) . ?
C010 H010 0.94(3) . ?
C011 H011 0.90(3) . ?
C013 C015 1.332(3) . ?
C013 H013 0.96(2) . ?
C014 H014 0.93(3) . ?
C015 H015 0.88(2) . ?
C016 C017 1.317(3) . ?
C016 H016 0.90(3) . ?
C017 H017 0.97(2) . ?
O018 O3AA 1.683(13) . ?
O018 O6 0.819(18) . ?
O4AA H00Y 1.19(5) . ?
O6AA O2 0.61(2) . ?
O7AA O1 1.785(7) . ?
O5AA O1 0.787(6) . ?
O5AA O2 1.695(17) . ?

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
O005 S001 O008 117.46(8) . . ?
O005 S001 N00E 113.78(8) . . ?
O005 S001 C00M 107.00(8) . . ?
O008 S001 N00E 105.35(8) . . ?
O008 S001 C00M 106.42(8) . . ?
N00E S001 C00M 106.07(8) . . ?
O006 S002 N009 105.25(8) . . ?
O006 S002 C00L 106.76(8) . . ?
O007 S002 O006 117.06(9) . . ?
O007 S002 N009 113.82(8) . . ?
O007 S002 C00L 106.63(8) . . ?
N009 S002 C00L 106.70(8) . . ?
C015 S003 C00J 91.13(9) . . ?
C016 S004 C00N 91.26(10) . . ?
C00J N009 S002 119.40(12) . . ?
O6AA N00A O1 148.8(5) . . ?
O7AA N00A O6AA 118.1(3) . . ?
O7AA N00A O5AA 123.3(3) . . ?
O7AA N00A O1 90.3(4) . . ?
O7AA N00A O4 22.1(6) . . ?
O5AA N00A O6AA 118.5(3) . . ?
O5AA N00A O1 36.1(2) . . ?
O5AA N00A O4 145.2(6) . . ?
O2 N00A O6AA 28.3(12) . . ?
O2 N00A O7AA 145.8(10) . . ?
O2 N00A O5AA 90.4(10) . . ?
O2 N00A O1 123.7(8) . . ?
O2 N00A O4 123.8(8) . . ?
O4 N00A O6AA 96.1(7) . . ?
O4 N00A O1 112.1(5) . . ?
C00O N00B H00A 109.0(16) . . ?
C00O N00B H00B 107.9(16) . . ?
C00O N00B H00C 111.1(17) . . ?
H00A N00B H00B 108(2) . . ?
H00A N00B H00C 114(2) . . ?
H00B N00B H00C 106(2) . . ?
C00P N00C H00E 112.7(17) . . ?
C00P N00C H00F 108.8(17) . . ?
C00P N00C H00G 110.4(17) . . ?
H00E N00C H00F 105(2) . . ?
H00E N00C H00G 113(2) . . ?
H00F N00C H00G 107(2) . . ?
C00N N00D C017 115.88(17) . . ?
C00N N00D H00D 118.4(16) . . ?
C017 N00D H00D 125.7(16) . . ?
C00N N00E S001 120.04(12) . . ?
C00J N00F C013 115.80(17) . . ?
C00J N00F H00H 117.4(17) . . ?
C013 N00F H00H 126.8(17) . . ?
O00H N00G O00W 117.08(19) . . ?
O00H N00G O1AA 174.6(4) . . ?
O00Q N00G O00H 121.6(2) . . ?
O00Q N00G O00W 121.3(2) . . ?
O00Q N00G O1AA 63.6(4) . . ?
O00Q N00G O2AA 170.2(7) . . ?
O00W N00G O1AA 57.7(4) . . ?
O0AA N00G O00H 67.8(6) . . ?
O0AA N00G O00Q 54.0(6) . . ?
O0AA N00G O00W 174.7(6) . . ?
O0AA N00G O1AA 117.5(7) . . ?
O0AA N00G O2AA 121.7(8) . . ?
O2AA N00G O00H 56.2(6) . . ?
O2AA N00G O00W 62.4(6) . . ?
O2AA N00G O1AA 119.0(7) . . ?
N00G O00H O0AA 54.4(4) . . ?
O2AA O00H N00G 61.1(5) . . ?
O2AA O00H O0AA 113.5(6) . . ?
N009 C00J S003 130.61(14) . . ?
N009 C00J N00F 120.33(16) . . ?
N00F C00J S003 109.05(13) . . ?
C00S C00L S002 119.47(13) . . ?
C00S C00L C00Z 121.28(17) . . ?
C00Z C00L S002 119.22(13) . . ?
C00X C00M S001 120.11(13) . . ?
C00X C00M C010 120.96(17) . . ?
C010 C00M S001 118.88(13) . . ?
N00D C00N S004 108.58(13) . . ?
N00E C00N S004 131.10(13) . . ?
N00E C00N N00D 120.30(16) . . ?
C00R C00O N00B 119.51(16) . . ?
C00R C00O C011 121.76(17) . . ?
C011 C00O N00B 118.74(16) . . ?
C00U C00P N00C 119.76(16) . . ?
C00U C00P C014 121.94(17) . . ?
C014 C00P N00C 118.28(16) . . ?
N00G O00Q O1AA 61.6(4) . . ?
O0AA O00Q N00G 62.7(6) . . ?
O0AA O00Q O1AA 124.1(7) . . ?
C00O C00R C00X 119.15(17) . . ?
C00O C00R H00R 118.3(15) . . ?
C00X C00R H00R 122.4(15) . . ?
C00L C00S C00U 119.72(17) . . ?
C00L C00S H00S 118.3(15) . . ?
C00U C00S H00S 122.0(14) . . ?
O00V N00T O00Y 116.8(2) . . ?
O00V N00T O3AA 147.2(6) . . ?
O00Y N00T O3AA 42.7(6) . . ?
O018 N00T O00V 126.3(3) . . ?
O018 N00T O00Y 116.9(3) . . ?
O018 N00T O4AA 156.3(7) . . ?
O018 N00T O3AA 80.5(6) . . ?
O018 N00T O6 40.2(9) . . ?
O4AA N00T O00V 49.1(8) . . ?
O4AA N00T O00Y 72.4(8) . . ?
O4AA N00T O3AA 114.4(9) . . ?
O6 N00T O00V 86.4(9) . . ?
O6 N00T O00Y 156.5(9) . . ?
O6 N00T O4AA 130.4(11) . . ?
O6 N00T O3AA 115.2(10) . . ?
C00P C00U C00S 118.93(17) . . ?
C00P C00U H00U 119.4(14) . . ?
C00S C00U H00U 121.6(14) . . ?
N00T O00V O6 45.9(6) . . ?
O4AA O00V N00T 64.0(6) . . ?
O4AA O00V O6 106.5(9) . . ?
N00G O00W O2AA 58.0(5) . . ?
O1AA O00W N00G 63.0(4) . . ?
O1AA O00W O2AA 119.8(6) . . ?
C00M C00X C00R 119.40(16) . . ?
C00M C00X H00X 118.8(15) . . ?
C00R C00X H00X 121.7(15) . . ?
N00T O00Y O4AA 50.0(6) . . ?
N00T O00Y H00Y 102(3) . . ?
O4AA O00Y H00Y 52(3) . . ?
O3AA O00Y N00T 72.7(7) . . ?
O3AA O00Y O4AA 121.7(9) . . ?
O3AA O00Y H00Y 164(3) . . ?
C00L C00Z H00Z 118.5(15) . . ?
C014 C00Z C00L 119.01(18) . . ?
C014 C00Z H00Z 122.4(15) . . ?
C00M C010 C011 119.60(17) . . ?
C00M C010 H010 118.4(15) . . ?
C011 C010 H010 122.0(15) . . ?
C00O C011 C010 119.12(18) . . ?
C00O C011 H011 121.7(18) . . ?
C010 C011 H011 119.1(18) . . ?
N00F C013 H013 118.5(14) . . ?
C015 C013 N00F 112.71(18) . . ?
C015 C013 H013 128.8(14) . . ?
C00P C014 H014 119.1(17) . . ?
C00Z C014 C00P 119.09(17) . . ?
C00Z C014 H014 121.8(17) . . ?
S003 C015 H015 121.0(16) . . ?
C013 C015 S003 111.29(15) . . ?
C013 C015 H015 127.7(16) . . ?
S004 C016 H016 121.1(17) . . ?
C017 C016 S004 111.11(16) . . ?
C017 C016 H016 127.8(17) . . ?
N00D C017 H017 121.7(14) . . ?
C016 C017 N00D 113.14(18) . . ?
C016 C017 H017 125.1(14) . . ?
N00T O018 O3AA 55.4(5) . . ?
O6 O018 N00T 70.4(11) . . ?
O6 O018 O3AA 118.7(12) . . ?
N00G O1AA O00Q 54.8(3) . . ?
O00W O1AA N00G 59.3(4) . . ?
O00W O1AA O00Q 114.2(6) . . ?
N00G O0AA O00H 57.8(5) . . ?
O00Q O0AA N00G 63.3(5) . . ?
O00Q O0AA O00H 120.8(8) . . ?
N00G O2AA O00W 59.6(5) . . ?
O00H O2AA N00G 62.7(6) . . ?
O00H O2AA O00W 120.6(9) . . ?
N00T O4AA O00Y 57.6(5) . . ?
N00T O4AA H00Y 99(3) . . ?
O00V O4AA N00T 66.9(9) . . ?
O00V O4AA O00Y 119.3(10) . . ?
O00V O4AA H00Y 148(3) . . ?
O00Y O4AA H00Y 41(3) . . ?
N00T O3AA O018 44.1(4) . . ?
O00Y O3AA N00T 64.6(7) . . ?
O00Y O3AA O018 103.4(9) . . ?
N00T O6 O00V 47.7(6) . . ?
O018 O6 N00T 69.4(12) . . ?
O018 O6 O00V 116.7(15) . . ?
O2 O6AA N00A 65.3(12) . . ?
N00A O7AA O1 46.8(3) . . ?
N00A O5AA O2 43.3(6) . . ?
O1 O5AA N00A 77.1(6) . . ?
O1 O5AA O2 117.4(12) . . ?
N00A O1 O7AA 42.9(2) . . ?
O5AA O1 N00A 66.8(7) . . ?
O5AA O1 O7AA 106.8(7) . . ?
N00A O2 O5AA 46.4(5) . . ?
O6AA O2 N00A 86.4(17) . . ?
O6AA O2 O5AA 132.4(17) . . ?

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
S001 N00E C00N S004 15.4(2) . . . . ?
S001 N00E C00N N00D -166.74(13) . . . . ?
S001 C00M C00X C00R -177.48(14) . . . . ?
S001 C00M C010 C011 177.00(18) . . . . ?
S002 N009 C00J S003 12.6(2) . . . . ?
S002 N009 C00J N00F -168.35(13) . . . . ?
S002 C00L C00S C00U -176.68(15) . . . . ?
S002 C00L C00Z C014 177.10(16) . . . . ?
S004 C016 C017 N00D 1.0(3) . . . . ?
O005 S001 N00E C00N -33.90(17) . . . . ?
O005 S001 C00M C00X -17.20(16) . . . . ?
O005 S001 C00M C010 165.32(15) . . . . ?
O006 S002 N009 C00J -170.91(14) . . . . ?
O006 S002 C00L C00S 102.30(15) . . . . ?
O006 S002 C00L C00Z -75.83(16) . . . . ?
O007 S002 N009 C00J -41.43(16) . . . . ?
O007 S002 C00L C00S -23.56(17) . . . . ?
O007 S002 C00L C00Z 158.31(15) . . . . ?
O008 S001 N00E C00N -163.96(14) . . . . ?
O008 S001 C00M C00X 109.16(15) . . . . ?
O008 S001 C00M C010 -68.32(17) . . . . ?
N009 S002 C00L C00S -145.54(14) . . . . ?
N009 S002 C00L C00Z 36.33(16) . . . . ?
N00A O6AA O2 O5AA -6.5(16) . . . . ?
N00A O7AA O1 O5AA -21.4(7) . . . . ?
N00A O5AA O1 O7AA 15.7(4) . . . . ?
N00A O5AA O2 O6AA 9(2) . . . . ?
N00B C00O C00R C00X -179.38(17) . . . . ?
N00B C00O C011 C010 178.9(2) . . . . ?
N00C C00P C00U C00S -179.85(18) . . . . ?
N00C C00P C014 C00Z -179.72(18) . . . . ?
N00E S001 C00M C00X -138.99(14) . . . . ?
N00E S001 C00M C010 43.53(17) . . . . ?
N00F C013 C015 S003 0.7(3) . . . . ?
N00G O00H O0AA O00Q -6.2(7) . . . . ?
N00G O00H O2AA O00W 14.8(7) . . . . ?
N00G O00Q O1AA O00W -1.7(5) . . . . ?
N00G O00Q O0AA O00H 5.9(6) . . . . ?
N00G O00W O1AA O00Q 1.6(4) . . . . ?
N00G O00W O2AA O00H -15.2(7) . . . . ?
O00H N00G O00Q O1AA 178.2(5) . . . . ?
O00H N00G O00Q O0AA -6.5(7) . . . . ?
O00H N00G O00W O1AA -178.5(5) . . . . ?
O00H N00G O00W O2AA 13.7(7) . . . . ?
O00H N00G O0AA O00Q 174.1(7) . . . . ?
O00H N00G O2AA O00W -165.3(8) . . . . ?
C00J S003 C015 C013 -1.09(18) . . . . ?
C00J N00F C013 C015 0.2(3) . . . . ?
C00L S002 N009 C00J 75.90(15) . . . . ?
C00L C00S C00U C00P -0.2(3) . . . . ?
C00L C00Z C014 C00P -0.6(3) . . . . ?
C00M S001 N00E C00N 83.45(15) . . . . ?
C00M C010 C011 C00O 1.1(3) . . . . ?
C00N S004 C016 C017 -1.7(2) . . . . ?
C00N N00D C017 C016 0.5(3) . . . . ?
C00O C00R C00X C00M -0.1(3) . . . . ?
O00Q N00G O00H O0AA 5.6(6) . . . . ?
O00Q N00G O00H O2AA 168.7(8) . . . . ?
O00Q N00G O00W O1AA -1.9(5) . . . . ?
O00Q N00G O00W O2AA -169.6(7) . . . . ?
O00Q N00G O1AA O00W 178.2(5) . . . . ?
O00Q N00G O0AA O00H -174.1(7) . . . . ?
C00R C00O C011 C010 -1.3(3) . . . . ?
C00S C00L C00Z C014 -1.0(3) . . . . ?
N00T O00V O4AA O00Y 24.9(8) . . . . ?
N00T O00V O6 O018 7.8(12) . . . . ?
N00T O00Y O4AA O00V -27.3(8) . . . . ?
N00T O00Y O3AA O018 -21.6(5) . . . . ?
N00T O018 O3AA O00Y 28.5(7) . . . . ?
N00T O018 O6 O00V -6.2(10) . . . . ?
C00U C00P C014 C00Z 1.8(3) . . . . ?
O00V N00T O00Y O4AA 21.6(8) . . . . ?
O00V N00T O00Y O3AA -147.3(9) . . . . ?
O00V N00T O018 O3AA 159.1(7) . . . . ?
O00V N00T O018 O6 9.2(15) . . . . ?
O00V N00T O4AA O00Y -154.2(9) . . . . ?
O00V N00T O3AA O00Y 63.0(15) . . . . ?
O00V N00T O3AA O018 -148.0(10) . . . . ?
O00V N00T O6 O018 -172.6(12) . . . . ?
O00W N00G O00H O0AA -177.7(6) . . . . ?
O00W N00G O00H O2AA -14.7(8) . . . . ?
O00W N00G O00Q O1AA 1.8(5) . . . . ?
O00W N00G O00Q O0AA 177.1(7) . . . . ?
O00W N00G O1AA O00Q -178.2(5) . . . . ?
O00W N00G O2AA O00H 165.3(8) . . . . ?
C00X C00M C010 C011 -0.5(3) . . . . ?
O00Y N00T O00V O4AA -27.7(9) . . . . ?
O00Y N00T O00V O6 176.2(9) . . . . ?
O00Y N00T O018 O3AA -23.0(7) . . . . ?
O00Y N00T O018 O6 -173.0(14) . . . . ?
O00Y N00T O4AA O00V 154.2(9) . . . . ?
O00Y N00T O3AA O018 149.1(8) . . . . ?
O00Y N00T O6 O00V -172(2) . . . . ?
O00Y N00T O6 O018 16(3) . . . . ?
C00Z C00L C00S C00U 1.4(3) . . . . ?
C010 C00M C00X C00R -0.1(3) . . . . ?
C011 C00O C00R C00X 0.8(3) . . . . ?
C013 N00F C00J S003 -1.0(2) . . . . ?
C013 N00F C00J N009 179.78(17) . . . . ?
C014 C00P C00U C00S -1.4(3) . . . . ?
C015 S003 C00J N009 -179.73(18) . . . . ?
C015 S003 C00J N00F 1.16(14) . . . . ?
C016 S004 C00N N00D 1.84(15) . . . . ?
C016 S004 C00N N00E 179.91(19) . . . . ?
C017 N00D C00N S004 -1.7(2) . . . . ?
C017 N00D C00N N00E 180.00(17) . . . . ?
O018 N00T O00V O4AA 150.1(10) . . . . ?
O018 N00T O00V O6 -6.0(10) . . . . ?
O018 N00T O00Y O4AA -156.4(9) . . . . ?
O018 N00T O00Y O3AA 34.7(10) . . . . ?
O018 N00T O4AA O00V -88(2) . . . . ?
O018 N00T O4AA O00Y 117.4(18) . . . . ?
O018 N00T O3AA O00Y -149.1(8) . . . . ?
O018 N00T O6 O00V 172.6(12) . . . . ?
O1AA N00G O00Q O0AA 175.3(8) . . . . ?
O1AA N00G O00W O2AA -167.8(9) . . . . ?
O1AA N00G O0AA O00H -178.8(5) . . . . ?
O1AA N00G O0AA O00Q -4.7(8) . . . . ?
O1AA N00G O2AA O00H 177.1(5) . . . . ?
O1AA N00G O2AA O00W 11.8(8) . . . . ?
O1AA O00Q O0AA N00G 5.0(9) . . . . ?
O1AA O00Q O0AA O00H 10.8(15) . . . . ?
O1AA O00W O2AA N00G -12.6(9) . . . . ?
O1AA O00W O2AA O00H -27.8(15) . . . . ?
O0AA N00G O00H O2AA 163.1(10) . . . . ?
O0AA N00G O00Q O1AA -175.3(8) . . . . ?
O0AA N00G O1AA O00Q 4.3(8) . . . . ?
O0AA N00G O1AA O00W -177.5(7) . . . . ?
O0AA N00G O2AA O00H -18.5(11) . . . . ?
O0AA N00G O2AA O00W 176.3(7) . . . . ?
O0AA O00H O2AA N00G 15.0(8) . . . . ?
O0AA O00H O2AA O00W 29.7(14) . . . . ?
O0AA O00Q O1AA N00G -5.0(9) . . . . ?
O0AA O00Q O1AA O00W -6.7(12) . . . . ?
O2AA N00G O00H O0AA -163.1(10) . . . . ?
O2AA N00G O00W O1AA 167.8(9) . . . . ?
O2AA N00G O1AA O00Q 169.4(7) . . . . ?
O2AA N00G O1AA O00W -12.4(9) . . . . ?
O2AA N00G O0AA O00H 16.5(9) . . . . ?
O2AA N00G O0AA O00Q -169.4(8) . . . . ?
O2AA O00H O0AA N00G -16.1(9) . . . . ?
O2AA O00H O0AA O00Q -22.3(14) . . . . ?
O2AA O00W O1AA N00G 12.0(8) . . . . ?
O2AA O00W O1AA O00Q 13.6(11) . . . . ?
O4AA N00T O00V O6 -156.1(13) . . . . ?
O4AA N00T O00Y O3AA -168.9(12) . . . . ?
O4AA N00T O018 O3AA -131(2) . . . . ?
O4AA N00T O018 O6 79(3) . . . . ?
O4AA N00T O3AA O00Y 11.6(13) . . . . ?
O4AA N00T O3AA O018 160.7(9) . . . . ?
O4AA N00T O6 O00V 23.8(13) . . . . ?
O4AA N00T O6 O018 -148.8(12) . . . . ?
O4AA O00V O6 N00T -22.4(11) . . . . ?
O4AA O00V O6 O018 -15(2) . . . . ?
O4AA O00Y O3AA N00T -10.0(11) . . . . ?
O4AA O00Y O3AA O018 -31.5(14) . . . . ?
O3AA N00T O00V O4AA -70.3(15) . . . . ?
O3AA N00T O00V O6 133.6(16) . . . . ?
O3AA N00T O00Y O4AA 168.9(12) . . . . ?
O3AA N00T O018 O6 -149.9(16) . . . . ?
O3AA N00T O4AA O00V 146.0(8) . . . . ?
O3AA N00T O4AA O00Y -8.2(9) . . . . ?
O3AA N00T O6 O00V -154.3(8) . . . . ?
O3AA N00T O6 O018 33.1(17) . . . . ?
O3AA O00Y O4AA N00T 12.4(14) . . . . ?
O3AA O00Y O4AA O00V -14.9(19) . . . . ?
O3AA O018 O6 N00T -28.0(14) . . . . ?
O3AA O018 O6 O00V -34(2) . . . . ?
O6 N00T O00V O4AA 156.1(13) . . . . ?
O6 N00T O00Y O4AA -168(2) . . . . ?
O6 N00T O00Y O3AA 23(3) . . . . ?
O6 N00T O018 O3AA 149.9(16) . . . . ?
O6 N00T O4AA O00V -32.1(17) . . . . ?
O6 N00T O4AA O00Y 173.7(13) . . . . ?
O6 N00T O3AA O00Y -170.0(12) . . . . ?
O6 N00T O3AA O018 -20.9(12) . . . . ?
O6 O00V O4AA N00T 17.7(9) . . . . ?
O6 O00V O4AA O00Y 42.6(14) . . . . ?
O6 O018 O3AA N00T 32.6(17) . . . . ?
O6 O018 O3AA O00Y 61(2) . . . . ?
O6AA N00A O7AA O1 -166.7(4) . . . . ?
O6AA N00A O5AA O1 155.1(6) . . . . ?
O6AA N00A O5AA O2 -3.6(10) . . . . ?
O6AA N00A O1 O7AA 156.8(8) . . . . ?
O6AA N00A O1 O5AA -45.5(9) . . . . ?
O6AA N00A O2 O5AA 173.3(16) . . . . ?
O7AA N00A O6AA O2 -170.3(16) . . . . ?
O7AA N00A O5AA O1 -27.1(8) . . . . ?
O7AA N00A O5AA O2 174.2(8) . . . . ?
O7AA N00A O1 O5AA 157.6(7) . . . . ?
O7AA N00A O2 O6AA 15(3) . . . . ?
O7AA N00A O2 O5AA -171.3(12) . . . . ?
O5AA N00A O6AA O2 7.6(18) . . . . ?
O5AA N00A O7AA O1 15.6(4) . . . . ?
O5AA N00A O1 O7AA -157.6(7) . . . . ?
O5AA N00A O2 O6AA -173.3(16) . . . . ?
O1 N00A O6AA O2 36(2) . . . . ?
O1 N00A O5AA O2 -158.7(11) . . . . ?
O1 N00A O2 O6AA -158.4(11) . . . . ?
O1 N00A O2 O5AA 14.9(8) . . . . ?
O1 O5AA O2 N00A -23.5(10) . . . . ?
O1 O5AA O2 O6AA -14(3) . . . . ?
O2 N00A O7AA O1 -174.9(15) . . . . ?
O2 N00A O5AA O1 158.7(11) . . . . ?
O2 N00A O1 O7AA 176.5(11) . . . . ?
O2 N00A O1 O5AA -25.8(14) . . . . ?
O2 O5AA O1 N00A 16.3(6) . . . . ?
O2 O5AA O1 O7AA 32.0(9) . . . . ?
O4 N00A O6AA O2 -168.5(18) . . . . ?
O4 N00A O7AA O1 -171(3) . . . . ?
O4 N00A O5AA O1 -31.7(17) . . . . ?
O4 N00A O5AA O2 169.6(16) . . . . ?
O4 N00A O1 O7AA 3.5(11) . . . . ?
O4 N00A O1 O5AA 161.1(11) . . . . ?
O4 N00A O2 O6AA 14(2) . . . . ?
O4 N00A O2 O5AA -172.9(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_EE_sulf_SO4_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1499240'
_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Sulfathiazolium Sulfate Hydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C9 H10 N3 O2 S2), O4 S, O H2'
_chemical_formula_sum            'C18 H22 N6 O9 S5'
_chemical_formula_weight         626.71

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.4737(9)
_cell_length_b                   11.6240(5)
_cell_length_c                   11.7557(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.072(2)
_cell_angle_gamma                90
_cell_volume                     2387.75(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6312
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
'Sheldrick, G. M. (1996). SADABS. University of Gottingen, Germany.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29335
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         30.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3526
_reflns_number_gt                2433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+4.6686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3526
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.22128(16) 0.5979(3) 0.6956(2) 0.0254(5) Uani 0.5 1 d . . P A 1
N1 N 0.3141(4) 0.7566(7) 0.7366(9) 0.0200(15) Uani 0.5 1 d . . P A 1
H1N H 0.3513 0.8072 0.7296 0.024 Uiso 0.5 1 calc R U P A 1
C1 C 0.2703(5) 0.7483(8) 0.8337(7) 0.027(2) Uani 0.5 1 d . . P A 1
H1A H 0.2770 0.7959 0.8986 0.033 Uiso 0.5 1 calc R U P A 1
C2 C 0.2179(4) 0.6668(7) 0.8262(7) 0.0272(17) Uani 0.5 1 d . . P A 1
H2 H 0.1828 0.6482 0.8850 0.033 Uiso 0.5 1 calc R U P A 1
C3 C 0.2962(4) 0.6825(5) 0.6540(5) 0.0160(15) Uiso 0.5 1 d . . P A 1
S1B S 0.24036(17) 0.6151(2) 0.7220(2) 0.0251(5) Uani 0.5 1 d . . P A 2
N1B N 0.3346(4) 0.7804(7) 0.7252(8) 0.0140(13) Uani 0.5 1 d . . P A 2
H1M H 0.3699 0.8308 0.7063 0.017 Uiso 0.5 1 calc R U P A 2
C1B C 0.2984(4) 0.7824(7) 0.8298(8) 0.0239(17) Uani 0.5 1 d . . P A 2
H1B H 0.3089 0.8380 0.8870 0.029 Uiso 0.5 1 calc R U P A 2
C2B C 0.2480(5) 0.6994(7) 0.8419(7) 0.026(2) Uani 0.5 1 d . . P A 2
H2B H 0.2191 0.6873 0.9092 0.031 Uiso 0.5 1 calc R U P A 2
C3B C 0.3119(3) 0.6962(5) 0.6547(5) 0.0136(14) Uiso 0.5 1 d . . P A 2
S2 S 0.31939(4) 0.58805(5) 0.46296(5) 0.02336(15) Uani 1 1 d . . . . .
O1 O 0.33987(13) 0.63485(16) 0.35427(14) 0.0424(5) Uani 1 1 d . . . . .
O2 O 0.24306(11) 0.54455(16) 0.47850(18) 0.0401(5) Uani 1 1 d . . . . .
N2 N 0.33999(11) 0.68455(15) 0.55470(15) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.52894(13) 0.18685(16) 0.53323(18) 0.0222(4) Uani 1 1 d . . . . .
H3N H 0.580(2) 0.212(3) 0.520(3) 0.066(11) Uiso 1 1 d . . . . .
H3M H 0.5253(17) 0.153(3) 0.609(3) 0.043(8) Uiso 1 1 d . . . . .
H3L H 0.5180(17) 0.133(3) 0.476(3) 0.043(8) Uiso 1 1 d . . . . .
C4 C 0.38347(13) 0.47166(18) 0.48670(18) 0.0188(4) Uani 1 1 d . . . . .
C5 C 0.43010(14) 0.43520(18) 0.39810(18) 0.0209(5) Uani 1 1 d . . . . .
H5 H 0.4296 0.4747 0.3274 0.025 Uiso 1 1 calc R U . . .
C6 C 0.47727(13) 0.34098(18) 0.41361(18) 0.0204(5) Uani 1 1 d . . . . .
H6 H 0.5087 0.3142 0.3533 0.024 Uiso 1 1 calc R U . . .
C7 C 0.47818(13) 0.28594(17) 0.51844(18) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.43259(14) 0.32214(18) 0.60731(18) 0.0213(5) Uani 1 1 d . . . . .
H8 H 0.4343 0.2839 0.6787 0.026 Uiso 1 1 calc R U . . .
C9 C 0.38418(14) 0.41542(18) 0.59056(18) 0.0210(5) Uani 1 1 d . . . . .
H9 H 0.3516 0.4406 0.6502 0.025 Uiso 1 1 calc R U . . .
S3 S 0.5000 0.97214(6) 0.7500 0.02200(19) Uani 1 2 d S T P . .
O3 O 0.5000 1.09828(18) 0.7500 0.0291(6) Uani 1 2 d S T P B .
O4 O 0.5413(2) 0.9463(3) 0.6358(3) 0.0263(7) Uani 0.5 1 d . . P B -1
O5 O 0.5499(2) 0.9301(3) 0.8392(3) 0.0370(9) Uani 0.5 1 d . . P B -1
O6 O 0.4276(2) 0.9190(4) 0.7478(4) 0.0485(11) Uani 0.5 1 d . . P B -1
O7 O 0.3932(3) 0.9486(5) 0.9811(5) 0.0741(15) Uani 0.5 1 d . . P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.709(7) . ?
S1 C2 1.733(8) . ?
N1 C3 1.335(12) . ?
N1 C1 1.378(11) . ?
N1 H1N 0.8800 . ?
C1 C2 1.320(10) . ?
C1 H1A 0.9500 . ?
C2 H2 0.9500 . ?
C3 N2 1.397(6) . ?
S1B C2B 1.721(9) . ?
S1B C3B 1.755(7) . ?
N1B C3B 1.342(10) . ?
N1B C1B 1.383(12) . ?
N1B H1M 0.8800 . ?
C1B C2B 1.314(10) . ?
C1B H1B 0.9500 . ?
C2B H2B 0.9500 . ?
C3B N2 1.282(6) . ?
S2 O1 1.4345(19) . ?
S2 O2 1.438(2) . ?
S2 N2 1.5968(18) . ?
S2 C4 1.778(2) . ?
N3 C7 1.464(3) . ?
N3 H3N 0.96(4) . ?
N3 H3M 0.98(3) . ?
N3 H3L 0.94(3) . ?
C4 C9 1.385(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
S3 O6 1.408(4) . ?
S3 O5 1.448(3) 2_656 ?
S3 O5 1.448(3) . ?
S3 O3 1.466(2) . ?
S3 O4 1.555(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C2 90.8(3) . . ?
C3 N1 C1 115.3(6) . . ?
C3 N1 H1N 122.4 . . ?
C1 N1 H1N 122.4 . . ?
C2 C1 N1 112.4(8) . . ?
C2 C1 H1A 123.8 . . ?
N1 C1 H1A 123.8 . . ?
C1 C2 S1 111.5(7) . . ?
C1 C2 H2 124.2 . . ?
S1 C2 H2 124.2 . . ?
N1 C3 N2 117.9(5) . . ?
N1 C3 S1 110.0(5) . . ?
N2 C3 S1 132.0(4) . . ?
C2B S1B C3B 90.5(4) . . ?
C3B N1B C1B 115.2(6) . . ?
C3B N1B H1M 122.4 . . ?
C1B N1B H1M 122.4 . . ?
C2B C1B N1B 113.0(9) . . ?
C2B C1B H1B 123.5 . . ?
N1B C1B H1B 123.5 . . ?
C1B C2B S1B 112.4(8) . . ?
C1B C2B H2B 123.8 . . ?
S1B C2B H2B 123.8 . . ?
N2 C3B N1B 122.0(5) . . ?
N2 C3B S1B 129.1(4) . . ?
N1B C3B S1B 108.9(5) . . ?
O1 S2 O2 118.61(13) . . ?
O1 S2 N2 106.20(11) . . ?
O2 S2 N2 111.68(11) . . ?
O1 S2 C4 105.70(11) . . ?
O2 S2 C4 107.24(11) . . ?
N2 S2 C4 106.69(10) . . ?
C3B N2 S2 127.4(3) . . ?
C3 N2 S2 115.4(3) . . ?
C7 N3 H3N 108(2) . . ?
C7 N3 H3M 112.7(18) . . ?
H3N N3 H3M 110(3) . . ?
C7 N3 H3L 108.4(18) . . ?
H3N N3 H3L 106(3) . . ?
H3M N3 H3L 112(2) . . ?
C9 C4 C5 120.8(2) . . ?
C9 C4 S2 120.16(17) . . ?
C5 C4 S2 118.96(16) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 N3 120.01(19) . . ?
C6 C7 N3 118.3(2) . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C4 C9 C8 119.9(2) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
O6 S3 O5 45.4(2) . 2_656 ?
O6 S3 O5 113.9(2) . . ?
O5 S3 O5 140.5(3) 2_656 . ?
O6 S3 O3 116.0(2) . . ?
O5 S3 O3 109.73(16) 2_656 . ?
O5 S3 O3 109.73(16) . . ?
O6 S3 O4 108.5(2) . . ?
O5 S3 O4 65.8(2) 2_656 . ?
O5 S3 O4 106.3(2) . . ?
O3 S3 O4 101.13(12) . . ?

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
C3 N1 C1 C2 0.1(12) . . . . ?
N1 C1 C2 S1 -0.5(10) . . . . ?
C3 S1 C2 C1 0.6(7) . . . . ?
C1 N1 C3 N2 -178.2(7) . . . . ?
C1 N1 C3 S1 0.4(10) . . . . ?
C2 S1 C3 N1 -0.6(6) . . . . ?
C2 S1 C3 N2 177.8(5) . . . . ?
C3B N1B C1B C2B 0.6(13) . . . . ?
N1B C1B C2B S1B -1.6(12) . . . . ?
C3B S1B C2B C1B 1.6(8) . . . . ?
C1B N1B C3B N2 179.4(6) . . . . ?
C1B N1B C3B S1B 0.6(9) . . . . ?
C2B S1B C3B N2 -179.9(6) . . . . ?
C2B S1B C3B N1B -1.2(6) . . . . ?
N1B C3B N2 S2 179.1(5) . . . . ?
S1B C3B N2 S2 -2.4(7) . . . . ?
N1 C3 N2 S2 175.9(6) . . . . ?
S1 C3 N2 S2 -2.4(6) . . . . ?
O1 S2 N2 C3B 157.3(4) . . . . ?
O2 S2 N2 C3B 26.6(4) . . . . ?
C4 S2 N2 C3B -90.3(4) . . . . ?
O1 S2 N2 C3 152.4(3) . . . . ?
O2 S2 N2 C3 21.7(3) . . . . ?
C4 S2 N2 C3 -95.2(3) . . . . ?
O1 S2 C4 C9 173.09(19) . . . . ?
O2 S2 C4 C9 -59.5(2) . . . . ?
N2 S2 C4 C9 60.3(2) . . . . ?
O1 S2 C4 C5 -9.7(2) . . . . ?
O2 S2 C4 C5 117.76(19) . . . . ?
N2 S2 C4 C5 -122.44(18) . . . . ?
C9 C4 C5 C6 0.6(3) . . . . ?
S2 C4 C5 C6 -176.63(17) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C7 N3 -179.6(2) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
N3 C7 C8 C9 -179.1(2) . . . . ?
C5 C4 C9 C8 0.7(3) . . . . ?
S2 C4 C9 C8 177.88(17) . . . . ?
C7 C8 C9 C4 -1.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1B H1M S3 0.88 2.85 3.661(6) 153.8 .
N3 H3N S2 0.96(4) 2.92(4) 3.724(2) 142(3) 5_666
N3 H3N N2 0.96(4) 2.04(4) 2.925(3) 153(3) 5_666
N3 H3M S3 0.98(3) 2.71(3) 3.603(2) 152(2) 1_545
N3 H3M O3 0.98(3) 1.83(3) 2.795(2) 169(3) 1_545
N3 H3M O4 0.98(3) 2.44(3) 3.052(4) 121(2) 1_545
N3 H3L S3 0.94(3) 2.94(3) 3.841(2) 161(2) 5_666
N3 H3L O4 0.94(3) 1.91(3) 2.801(4) 158(3) 5_666
N3 H3L O5 0.94(3) 1.86(3) 2.681(4) 146(3) 6_565
N3 H3L O7 0.94(3) 2.38(3) 2.911(6) 116(2) 6_565
C8 H8 O3 0.95 2.58 3.312(3) 133.7 1_545
C9 H9 S1 0.95 2.97 3.759(4) 141.5 .
C9 H9 S1B 0.95 2.93 3.755(4) 145.4 .
C9 H9 O1 0.95 2.56 3.249(3) 129.4 6_566

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_rrt_1_2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1499237'
_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_audit_creation_date             2016-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            
;
N-(2-methyl-4-oxopentan-2-yl)sulfathiazoium tosylate
;
_chemical_name_systematic        
'N-(2-methyl-4-oxopentan-2-yl)-4-(N-(thiazol-2(3H)-ylidene)sulfamoyl)benzenaminium 4-methylbenzenesulfonate'
_chemical_formula_moiety         'C15 H20 N3 O3 S2, C7 H7 O3 S'
_chemical_formula_sum            'C22 H27 N3 O6 S3'
_chemical_formula_weight         525.64
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1054(4)
_cell_length_b                   13.3838(3)
_cell_length_c                   17.8464(4)
_cell_angle_alpha                109.9580(10)
_cell_angle_beta                 92.029(2)
_cell_angle_gamma                111.5910(10)
_cell_volume                     2688.99(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (1996) SADABS. University of Gottingen, Germany.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70608
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.808
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8907
_reflns_number_total             13884
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+0.6118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1382
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01B(H01Z), C01C(H01V), C01G(H01G), C01H(H3AA), C01I(H4AA), C01J(H01J),
 C01K(H01), C01M(H0AA), C01N(H01W), C01O(H1AA), C01R(H5AA), C01S(H6AA)
2.b Idealised Me refined as rotating group:
 C01F(H01C,H01D,H01E), C01L(H01F,H01H,H01I), C01Q(H01X,H01Y,H), C01U(H2AA,HA,
 HB), C01V(H01K,H01L,H01M), C01W(H7AA,HC,HD)
;
_atom_sites_solution_hydrogens   mixed
_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
S001 S 0.63127(5) 0.77575(5) 0.59067(3) 0.01699(13) Uani 1 1 d . . . . .
S002 S 0.65136(5) 0.28924(5) 0.63244(3) 0.01773(13) Uani 1 1 d . . . . .
S003 S 0.82188(5) -0.11045(5) 0.21417(4) 0.01940(14) Uani 1 1 d . . . . .
S004 S 0.84159(5) 0.38191(5) 0.22434(4) 0.02052(14) Uani 1 1 d . . . . .
S005 S 0.72431(5) 0.61760(5) 0.65129(4) 0.02325(15) Uani 1 1 d . . . . .
S006 S 0.76038(6) 0.12060(5) 0.66206(4) 0.02867(16) Uani 1 1 d . . . . .
O007 O 0.55761(13) 0.68108(13) 0.61023(10) 0.0217(4) Uani 1 1 d . . . . .
O008 O 0.80151(14) -0.23083(14) 0.19871(10) 0.0249(4) Uani 1 1 d . . . . .
O009 O 0.60229(14) 0.87247(14) 0.60217(10) 0.0232(4) Uani 1 1 d . . . . .
O00A O 0.58233(14) 0.19341(14) 0.65322(10) 0.0243(4) Uani 1 1 d . . . . .
O00B O 0.62236(14) 0.38755(14) 0.65206(10) 0.0240(4) Uani 1 1 d . . . . .
O00C O 0.81250(14) 0.27017(14) 0.23177(11) 0.0268(4) Uani 1 1 d . . . . .
O00D O 0.72760(15) -0.08450(15) 0.24140(10) 0.0284(4) Uani 1 1 d . . . . .
O00E O 0.92748(15) -0.02859(16) 0.26756(11) 0.0352(5) Uani 1 1 d . . . . .
O00F O 0.93294(16) 0.47369(16) 0.28760(11) 0.0385(5) Uani 1 1 d . . . . .
O00G O 0.74437(16) 0.40802(16) 0.21703(12) 0.0349(5) Uani 1 1 d . . . . .
O00H O 0.41279(16) -0.06934(17) 0.05356(11) 0.0358(5) Uani 1 1 d . . . . .
O00I O 0.35165(16) 0.46034(16) 0.07378(11) 0.0382(5) Uani 1 1 d . . . . .
N00J N 0.66566(17) 0.58381(18) 0.24098(12) 0.0187(4) Uani 1 1 d . . . . .
N00K N 0.75744(16) 0.82821(16) 0.63733(11) 0.0184(4) Uani 1 1 d . . . . .
N00L N 0.66525(17) 0.10539(18) 0.27898(12) 0.0178(4) Uani 1 1 d . . . . .
N00M N 0.78110(16) 0.33935(16) 0.67132(11) 0.0196(4) Uani 1 1 d . . . . .
N00N N 0.90429(17) 0.79708(18) 0.68747(13) 0.0234(5) Uani 1 1 d . . . . .
N00O N 0.93586(18) 0.30198(19) 0.69428(13) 0.0242(5) Uani 1 1 d . . . . .
C00P C 0.65676(18) 0.14957(19) 0.36472(13) 0.0166(5) Uani 1 1 d . . . . .
C00Q C 0.79550(19) 0.75949(19) 0.65693(13) 0.0175(5) Uani 1 1 d . . . . .
C00R C 0.6194(2) 0.6008(2) 0.44902(14) 0.0201(5) Uani 1 1 d . . . . .
C00S C 0.62269(19) 0.1160(2) 0.48591(14) 0.0184(5) Uani 1 1 d . . . . .
C00T C 0.62765(19) 0.0734(2) 0.40461(14) 0.0191(5) Uani 1 1 d . . . . .
C00U C 0.65521(19) 0.63017(19) 0.32667(13) 0.0172(5) Uani 1 1 d . . . . .
C00V C 0.64793(18) 0.23364(19) 0.52662(13) 0.0175(5) Uani 1 1 d . . . . .
C00W C 0.6293(2) 0.5570(2) 0.36858(14) 0.0202(5) Uani 1 1 d . . . . .
C00X C 0.6812(2) 0.2670(2) 0.40429(15) 0.0208(5) Uani 1 1 d . . . . .
C00Y C 0.63832(18) 0.71736(19) 0.48649(13) 0.0164(5) Uani 1 1 d . . . . .
C00Z C 0.8253(2) 0.26651(19) 0.67603(13) 0.0189(5) Uani 1 1 d . . . . .
C010 C 0.55728(19) 0.0538(2) 0.21489(13) 0.0181(5) Uani 1 1 d . . . . .
C011 C 0.83111(19) -0.0946(2) 0.11952(14) 0.0209(5) Uani 1 1 d . . . . .
C012 C 0.6727(2) 0.7457(2) 0.36297(15) 0.0221(5) Uani 1 1 d . . . . .
C013 C 0.6764(2) 0.3093(2) 0.48593(14) 0.0201(5) Uani 1 1 d . . . . .
C014 C 0.6643(2) 0.7894(2) 0.44345(15) 0.0224(5) Uani 1 1 d . . . . .
C015 C 0.5577(2) 0.5188(2) 0.17542(13) 0.0196(5) Uani 1 1 d . . . . .
C016 C 0.8901(2) 0.3662(2) 0.13165(14) 0.0209(5) Uani 1 1 d . . . . .
C017 C 0.5940(2) 0.0040(2) 0.13482(14) 0.0216(5) Uani 1 1 d . . . . .
C018 C 0.5223(2) 0.1513(2) 0.21912(17) 0.0241(5) Uani 1 1 d . . . . .
C019 C 0.5034(2) 0.6045(2) 0.18272(16) 0.0235(5) Uani 1 1 d . . . . .
C01A C 0.4689(2) -0.0405(2) 0.23429(17) 0.0257(6) Uani 1 1 d . . . . .
C01B C 0.8611(2) 0.0155(2) 0.11795(16) 0.0263(6) Uani 1 1 d . . . . .
H01Z H 0.8780 0.0809 0.1670 0.032 Uiso 1 1 calc R . . . .
C01C C 0.9716(2) 0.2182(2) 0.69701(16) 0.0323(6) Uani 1 1 d . . . . .
H01V H 1.0480 0.2325 0.7093 0.039 Uiso 1 1 calc R . . . .
C01D C 0.3962(2) 0.5589(2) 0.12307(15) 0.0275(6) Uani 1 1 d . . . . .
C01E C 0.5043(2) -0.0718(2) 0.06038(15) 0.0255(6) Uani 1 1 d . . . . .
C01F C 0.4830(2) 0.4121(2) 0.19085(15) 0.0267(6) Uani 1 1 d . . . . .
H01C H 0.5253 0.3660 0.1936 0.040 Uiso 1 1 calc GR . . . .
H01D H 0.4183 0.3648 0.1466 0.040 Uiso 1 1 calc GR . . . .
H01E H 0.4575 0.4370 0.2423 0.040 Uiso 1 1 calc GR . . . .
C01G C 0.9337(2) 0.7157(2) 0.70295(16) 0.0286(6) Uani 1 1 d . . . . .
H01G H 1.0080 0.7305 0.7233 0.034 Uiso 1 1 calc R . . . .
C01H C 0.8138(2) 0.3031(2) 0.05973(16) 0.0333(6) Uani 1 1 d . . . . .
H3AA H 0.7363 0.2699 0.0605 0.040 Uiso 1 1 calc R . . . .
C01I C 1.0030(2) 0.4110(2) 0.13035(17) 0.0322(6) Uani 1 1 d . . . . .
H4AA H 1.0561 0.4525 0.1795 0.039 Uiso 1 1 calc R . . . .
C01J C 0.8476(2) 0.6148(2) 0.68654(16) 0.0302(6) Uani 1 1 d . . . . .
H01J H 0.8530 0.5494 0.6933 0.036 Uiso 1 1 calc R . . . .
C01K C 0.8137(2) -0.1732(3) -0.02515(16) 0.0364(7) Uani 1 1 d . . . . .
H01 H 0.7979 -0.2383 -0.0742 0.044 Uiso 1 1 calc R . . . .
C01L C 0.5991(2) 0.4859(2) 0.09576(14) 0.0277(6) Uani 1 1 d . . . . .
H01F H 0.6501 0.5566 0.0898 0.042 Uiso 1 1 calc GR . . . .
H01H H 0.5353 0.4440 0.0506 0.042 Uiso 1 1 calc GR . . . .
H01I H 0.6384 0.4361 0.0955 0.042 Uiso 1 1 calc GR . . . .
C01M C 0.8076(2) -0.1898(2) 0.04800(15) 0.0297(6) Uani 1 1 d . . . . .
H0AA H 0.7875 -0.2652 0.0487 0.036 Uiso 1 1 calc R . . . .
C01N C 0.8886(2) 0.1157(2) 0.68073(17) 0.0324(6) Uani 1 1 d . . . . .
H01W H 0.8983 0.0482 0.6795 0.039 Uiso 1 1 calc R . . . .
C01O C 0.8662(2) 0.0297(3) 0.04484(18) 0.0339(6) Uani 1 1 d . . . . .
H1AA H 0.8865 0.1052 0.0442 0.041 Uiso 1 1 calc R . . . .
C01P C 0.8422(2) -0.0644(3) -0.02783(17) 0.0366(7) Uani 1 1 d . . . . .
C01Q C 0.5365(3) -0.1523(2) -0.00633(17) 0.0388(7) Uani 1 1 d . . . . .
H01X H 0.5442 -0.2118 0.0107 0.058 Uiso 1 1 calc GR . . . .
H01Y H 0.6077 -0.1079 -0.0182 0.058 Uiso 1 1 calc GR . . . .
H H 0.4785 -0.1897 -0.0551 0.058 Uiso 1 1 calc GR . . . .
C01R C 0.8504(3) 0.2883(3) -0.01310(18) 0.0452(8) Uani 1 1 d . . . . .
H5AA H 0.7973 0.2454 -0.0623 0.054 Uiso 1 1 calc R . . . .
C01S C 1.0378(3) 0.3945(3) 0.0561(2) 0.0445(8) Uani 1 1 d . . . . .
H6AA H 1.1155 0.4251 0.0550 0.053 Uiso 1 1 calc R . . . .
C01T C 0.9626(3) 0.3347(3) -0.01615(18) 0.0441(8) Uani 1 1 d . . . . .
C01U C 0.8461(3) -0.0471(3) -0.10765(19) 0.0546(9) Uani 1 1 d . . . . .
H2AA H 0.8428 -0.1179 -0.1508 0.082 Uiso 1 1 calc GR . . . .
HA H 0.9157 0.0183 -0.1028 0.082 Uiso 1 1 calc GR . . . .
HB H 0.7823 -0.0307 -0.1209 0.082 Uiso 1 1 calc GR . . . .
C01V C 0.3472(3) 0.6447(3) 0.1283(2) 0.0558(10) Uani 1 1 d . . . . .
H01K H 0.2787 0.6076 0.0876 0.084 Uiso 1 1 calc GR . . . .
H01L H 0.4010 0.7103 0.1182 0.084 Uiso 1 1 calc GR . . . .
H01M H 0.3299 0.6729 0.1825 0.084 Uiso 1 1 calc GR . . . .
C01W C 1.0014(4) 0.3198(4) -0.0967(2) 0.0759(13) Uani 1 1 d . . . . .
H7AA H 0.9952 0.2399 -0.1232 0.114 Uiso 1 1 calc GR . . . .
HC H 1.0794 0.3741 -0.0874 0.114 Uiso 1 1 calc GR . . . .
HD H 0.9548 0.3356 -0.1314 0.114 Uiso 1 1 calc GR . . . .
H012 H 0.693(2) 0.790(2) 0.3336(16) 0.036(8) Uiso 1 1 d . . . . .
H014 H 0.684(2) 0.869(2) 0.4677(14) 0.018(6) Uiso 1 1 d . . . . .
H00X H 0.704(2) 0.321(2) 0.3767(15) 0.031(7) Uiso 1 1 d . . . . .
H00O H 0.980(2) 0.370(2) 0.6986(15) 0.026(7) Uiso 1 1 d . . . . .
H00R H 0.600(2) 0.554(2) 0.4750(14) 0.020(7) Uiso 1 1 d . . . . .
H00A H 0.708(2) 0.641(2) 0.2268(15) 0.021(7) Uiso 1 1 d . . . . .
H01A H 0.562(2) 0.677(2) 0.1791(15) 0.027(7) Uiso 1 1 d . . . . .
H00B H 0.702(2) 0.537(2) 0.2359(15) 0.027(7) Uiso 1 1 d . . . . .
H00C H 0.692(2) 0.047(2) 0.2697(15) 0.028(7) Uiso 1 1 d . . . . .
H01S H 0.401(2) -0.077(2) 0.1917(16) 0.033(7) Uiso 1 1 d . . . . .
H01B H 0.493(2) 0.631(2) 0.2366(16) 0.030(7) Uiso 1 1 d . . . . .
H01P H 0.507(2) 0.182(2) 0.2677(16) 0.023(7) Uiso 1 1 d . . . . .
H00S H 0.603(2) 0.069(2) 0.5114(14) 0.018(6) Uiso 1 1 d . . . . .
H013 H 0.694(2) 0.390(2) 0.5131(14) 0.021(6) Uiso 1 1 d . . . . .
H01N H 0.634(2) -0.041(2) 0.1407(15) 0.031(7) Uiso 1 1 d . . . . .
H01Q H 0.580(2) 0.209(2) 0.2066(15) 0.028(7) Uiso 1 1 d . . . . .
H01T H 0.494(2) -0.104(2) 0.2316(16) 0.037(8) Uiso 1 1 d . . . . .
H01O H 0.646(2) 0.067(2) 0.1209(15) 0.026(7) Uiso 1 1 d . . . . .
H00N H 0.952(2) 0.869(3) 0.6934(17) 0.037(8) Uiso 1 1 d . . . . .
H00T H 0.617(2) -0.008(2) 0.3762(15) 0.029(7) Uiso 1 1 d . . . . .
H01R H 0.452(2) 0.119(2) 0.1776(17) 0.041(8) Uiso 1 1 d . . . . .
H00W H 0.620(2) 0.481(2) 0.3437(16) 0.036(8) Uiso 1 1 d . . . . .
H00D H 0.717(2) 0.165(3) 0.2706(16) 0.037(8) Uiso 1 1 d . . . . .
H01U H 0.450(2) -0.012(2) 0.2841(18) 0.037(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O007 1.4438(16) . ?
S001 O009 1.4311(16) . ?
S001 N00K 1.6029(19) . ?
S001 C00Y 1.775(2) . ?
S002 O00A 1.4476(16) . ?
S002 O00B 1.4358(17) . ?
S002 N00M 1.607(2) . ?
S002 C00V 1.770(2) . ?
S003 O008 1.4553(16) . ?
S003 O00D 1.4583(18) . ?
S003 O00E 1.4496(18) . ?
S003 C011 1.776(2) . ?
S004 O00C 1.4556(16) . ?
S004 O00F 1.4463(19) . ?
S004 O00G 1.4524(19) . ?
S004 C016 1.766(2) . ?
S005 C00Q 1.745(2) . ?
S005 C01J 1.730(3) . ?
S006 C00Z 1.740(2) . ?
S006 C01N 1.731(3) . ?
O00H C01E 1.215(3) . ?
O00I C01D 1.208(3) . ?
N00J C00U 1.474(3) . ?
N00J C015 1.552(3) . ?
N00J H00A 0.89(3) . ?
N00J H00B 0.90(3) . ?
N00K C00Q 1.327(3) . ?
N00L C00P 1.465(3) . ?
N00L C010 1.554(3) . ?
N00L H00C 0.94(3) . ?
N00L H00D 0.90(3) . ?
N00M C00Z 1.327(3) . ?
N00N C00Q 1.346(3) . ?
N00N C01G 1.385(3) . ?
N00N H00N 0.90(3) . ?
N00O C00Z 1.336(3) . ?
N00O C01C 1.379(3) . ?
N00O H00O 0.85(3) . ?
C00P C00T 1.386(3) . ?
C00P C00X 1.388(3) . ?
C00R C00W 1.384(3) . ?
C00R C00Y 1.391(3) . ?
C00R H00R 0.88(2) . ?
C00S C00T 1.380(3) . ?
C00S C00V 1.391(3) . ?
C00S H00S 0.87(2) . ?
C00T H00T 0.99(3) . ?
C00U C00W 1.381(3) . ?
C00U C012 1.381(3) . ?
C00V C013 1.391(3) . ?
C00W H00W 0.91(3) . ?
C00X C013 1.385(3) . ?
C00X H00X 0.98(3) . ?
C00Y C014 1.385(3) . ?
C010 C017 1.534(3) . ?
C010 C018 1.515(3) . ?
C010 C01A 1.519(3) . ?
C011 C01B 1.389(3) . ?
C011 C01M 1.386(3) . ?
C012 C014 1.379(3) . ?
C012 H012 0.89(3) . ?
C013 H013 0.96(2) . ?
C014 H014 0.93(2) . ?
C015 C019 1.531(3) . ?
C015 C01F 1.527(3) . ?
C015 C01L 1.520(3) . ?
C016 C01H 1.381(3) . ?
C016 C01I 1.382(3) . ?
C017 C01E 1.506(3) . ?
C017 H01N 0.97(3) . ?
C017 H01O 0.99(3) . ?
C018 H01P 0.89(3) . ?
C018 H01Q 0.96(3) . ?
C018 H01R 1.01(3) . ?
C019 C01D 1.517(3) . ?
C019 H01A 1.02(3) . ?
C019 H01B 0.94(3) . ?
C01A H01S 0.99(3) . ?
C01A H01T 1.01(3) . ?
C01A H01U 0.92(3) . ?
C01B H01Z 0.9500 . ?
C01B C01O 1.382(4) . ?
C01C H01V 0.9500 . ?
C01C C01N 1.326(4) . ?
C01D C01V 1.488(4) . ?
C01E C01Q 1.500(4) . ?
C01F H01C 0.9800 . ?
C01F H01D 0.9800 . ?
C01F H01E 0.9800 . ?
C01G H01G 0.9500 . ?
C01G C01J 1.330(3) . ?
C01H H3AA 0.9500 . ?
C01H C01R 1.377(4) . ?
C01I H4AA 0.9500 . ?
C01I C01S 1.390(4) . ?
C01J H01J 0.9500 . ?
C01K H01 0.9500 . ?
C01K C01M 1.397(4) . ?
C01K C01P 1.382(4) . ?
C01L H01F 0.9800 . ?
C01L H01H 0.9800 . ?
C01L H01I 0.9800 . ?
C01M H0AA 0.9500 . ?
C01N H01W 0.9500 . ?
C01O H1AA 0.9500 . ?
C01O C01P 1.390(4) . ?
C01P C01U 1.519(4) . ?
C01Q H01X 0.9800 . ?
C01Q H01Y 0.9800 . ?
C01Q H 0.9800 . ?
C01R H5AA 0.9500 . ?
C01R C01T 1.381(4) . ?
C01S H6AA 0.9500 . ?
C01S C01T 1.378(4) . ?
C01T C01W 1.515(4) . ?
C01U H2AA 0.9800 . ?
C01U HA 0.9800 . ?
C01U HB 0.9800 . ?
C01V H01K 0.9800 . ?
C01V H01L 0.9800 . ?
C01V H01M 0.9800 . ?
C01W H7AA 0.9800 . ?
C01W HC 0.9800 . ?
C01W HD 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
O007 S001 N00K 112.63(10) . . ?
O007 S001 C00Y 107.21(10) . . ?
O009 S001 O007 118.09(10) . . ?
O009 S001 N00K 106.61(10) . . ?
O009 S001 C00Y 106.72(10) . . ?
N00K S001 C00Y 104.63(10) . . ?
O00A S002 N00M 112.67(10) . . ?
O00A S002 C00V 107.41(10) . . ?
O00B S002 O00A 117.27(10) . . ?
O00B S002 N00M 106.46(10) . . ?
O00B S002 C00V 108.20(10) . . ?
N00M S002 C00V 103.96(10) . . ?
O008 S003 O00D 111.27(10) . . ?
O008 S003 C011 106.62(11) . . ?
O00D S003 C011 106.29(10) . . ?
O00E S003 O008 112.86(11) . . ?
O00E S003 O00D 112.88(12) . . ?
O00E S003 C011 106.36(11) . . ?
O00C S004 C016 105.51(10) . . ?
O00F S004 O00C 111.81(11) . . ?
O00F S004 O00G 113.72(12) . . ?
O00F S004 C016 106.84(11) . . ?
O00G S004 O00C 111.78(11) . . ?
O00G S004 C016 106.55(11) . . ?
C01J S005 C00Q 90.93(12) . . ?
C01N S006 C00Z 90.83(12) . . ?
C00U N00J C015 118.27(18) . . ?
C00U N00J H00A 110.3(16) . . ?
C00U N00J H00B 108.2(16) . . ?
C015 N00J H00A 104.3(16) . . ?
C015 N00J H00B 109.1(17) . . ?
H00A N00J H00B 106(2) . . ?
C00Q N00K S001 119.37(16) . . ?
C00P N00L C010 117.69(18) . . ?
C00P N00L H00C 108.7(15) . . ?
C00P N00L H00D 106.3(18) . . ?
C010 N00L H00C 106.9(16) . . ?
C010 N00L H00D 109.0(17) . . ?
H00C N00L H00D 108(2) . . ?
C00Z N00M S002 119.46(16) . . ?
C00Q N00N C01G 114.9(2) . . ?
C00Q N00N H00N 119.6(18) . . ?
C01G N00N H00N 125.3(18) . . ?
C00Z N00O C01C 115.3(2) . . ?
C00Z N00O H00O 121.2(18) . . ?
C01C N00O H00O 123.1(18) . . ?
C00T C00P N00L 118.9(2) . . ?
C00T C00P C00X 121.9(2) . . ?
C00X C00P N00L 119.2(2) . . ?
N00K C00Q S005 129.94(18) . . ?
N00K C00Q N00N 120.7(2) . . ?
N00N C00Q S005 109.33(17) . . ?
C00W C00R C00Y 119.8(2) . . ?
C00W C00R H00R 118.9(16) . . ?
C00Y C00R H00R 121.3(16) . . ?
C00T C00S C00V 120.1(2) . . ?
C00T C00S H00S 119.8(16) . . ?
C00V C00S H00S 120.1(16) . . ?
C00P C00T H00T 120.2(15) . . ?
C00S C00T C00P 118.7(2) . . ?
C00S C00T H00T 120.9(15) . . ?
C00W C00U N00J 119.0(2) . . ?
C012 C00U N00J 119.1(2) . . ?
C012 C00U C00W 121.9(2) . . ?
C00S C00V S002 119.68(17) . . ?
C013 C00V S002 119.50(18) . . ?
C013 C00V C00S 120.7(2) . . ?
C00R C00W H00W 120.8(17) . . ?
C00U C00W C00R 118.8(2) . . ?
C00U C00W H00W 120.4(17) . . ?
C00P C00X H00X 121.9(16) . . ?
C013 C00X C00P 119.1(2) . . ?
C013 C00X H00X 118.9(16) . . ?
C00R C00Y S001 120.12(17) . . ?
C014 C00Y S001 119.30(18) . . ?
C014 C00Y C00R 120.6(2) . . ?
N00M C00Z S006 129.91(18) . . ?
N00M C00Z N00O 120.7(2) . . ?
N00O C00Z S006 109.35(17) . . ?
C017 C010 N00L 103.09(18) . . ?
C018 C010 N00L 108.25(19) . . ?
C018 C010 C017 113.1(2) . . ?
C018 C010 C01A 111.9(2) . . ?
C01A C010 N00L 107.84(19) . . ?
C01A C010 C017 112.0(2) . . ?
C01B C011 S003 118.76(19) . . ?
C01M C011 S003 121.20(19) . . ?
C01M C011 C01B 120.0(2) . . ?
C00U C012 H012 117.8(18) . . ?
C014 C012 C00U 119.1(2) . . ?
C014 C012 H012 122.9(18) . . ?
C00V C013 H013 121.8(14) . . ?
C00X C013 C00V 119.4(2) . . ?
C00X C013 H013 118.7(14) . . ?
C00Y C014 H014 122.6(14) . . ?
C012 C014 C00Y 119.8(2) . . ?
C012 C014 H014 117.3(14) . . ?
C019 C015 N00J 107.08(18) . . ?
C01F C015 N00J 108.04(18) . . ?
C01F C015 C019 112.6(2) . . ?
C01L C015 N00J 104.16(19) . . ?
C01L C015 C019 112.2(2) . . ?
C01L C015 C01F 112.1(2) . . ?
C01H C016 S004 119.1(2) . . ?
C01H C016 C01I 120.0(2) . . ?
C01I C016 S004 120.84(19) . . ?
C010 C017 H01N 109.7(15) . . ?
C010 C017 H01O 110.5(15) . . ?
C01E C017 C010 117.5(2) . . ?
C01E C017 H01N 106.7(16) . . ?
C01E C017 H01O 105.3(14) . . ?
H01N C017 H01O 106(2) . . ?
C010 C018 H01P 110.9(16) . . ?
C010 C018 H01Q 109.4(16) . . ?
C010 C018 H01R 108.8(16) . . ?
H01P C018 H01Q 111(2) . . ?
H01P C018 H01R 108(2) . . ?
H01Q C018 H01R 109(2) . . ?
C015 C019 H01A 107.0(14) . . ?
C015 C019 H01B 107.0(15) . . ?
C01D C019 C015 116.0(2) . . ?
C01D C019 H01A 111.7(14) . . ?
C01D C019 H01B 111.2(16) . . ?
H01A C019 H01B 103(2) . . ?
C010 C01A H01S 108.5(15) . . ?
C010 C01A H01T 110.4(16) . . ?
C010 C01A H01U 112.3(17) . . ?
H01S C01A H01T 106(2) . . ?
H01S C01A H01U 109(2) . . ?
H01T C01A H01U 110(2) . . ?
C011 C01B H01Z 120.1 . . ?
C01O C01B C011 119.9(2) . . ?
C01O C01B H01Z 120.1 . . ?
N00O C01C H01V 123.4 . . ?
C01N C01C N00O 113.2(2) . . ?
C01N C01C H01V 123.4 . . ?
O00I C01D C019 123.8(2) . . ?
O00I C01D C01V 120.8(2) . . ?
C01V C01D C019 115.4(2) . . ?
O00H C01E C017 123.7(2) . . ?
O00H C01E C01Q 121.7(2) . . ?
C01Q C01E C017 114.6(2) . . ?
C015 C01F H01C 109.5 . . ?
C015 C01F H01D 109.5 . . ?
C015 C01F H01E 109.5 . . ?
H01C C01F H01D 109.5 . . ?
H01C C01F H01E 109.5 . . ?
H01D C01F H01E 109.5 . . ?
N00N C01G H01G 123.4 . . ?
C01J C01G N00N 113.3(2) . . ?
C01J C01G H01G 123.4 . . ?
C016 C01H H3AA 120.1 . . ?
C01R C01H C016 119.8(3) . . ?
C01R C01H H3AA 120.1 . . ?
C016 C01I H4AA 120.5 . . ?
C016 C01I C01S 119.1(3) . . ?
C01S C01I H4AA 120.5 . . ?
S005 C01J H01J 124.3 . . ?
C01G C01J S005 111.46(19) . . ?
C01G C01J H01J 124.3 . . ?
C01M C01K H01 119.2 . . ?
C01P C01K H01 119.2 . . ?
C01P C01K C01M 121.6(3) . . ?
C015 C01L H01F 109.5 . . ?
C015 C01L H01H 109.5 . . ?
C015 C01L H01I 109.5 . . ?
H01F C01L H01H 109.5 . . ?
H01F C01L H01I 109.5 . . ?
H01H C01L H01I 109.5 . . ?
C011 C01M C01K 119.1(2) . . ?
C011 C01M H0AA 120.5 . . ?
C01K C01M H0AA 120.5 . . ?
S006 C01N H01W 124.4 . . ?
C01C C01N S006 111.3(2) . . ?
C01C C01N H01W 124.4 . . ?
C01B C01O H1AA 119.4 . . ?
C01B C01O C01P 121.2(3) . . ?
C01P C01O H1AA 119.4 . . ?
C01K C01P C01O 118.2(2) . . ?
C01K C01P C01U 121.4(3) . . ?
C01O C01P C01U 120.4(3) . . ?
C01E C01Q H01X 109.5 . . ?
C01E C01Q H01Y 109.5 . . ?
C01E C01Q H 109.5 . . ?
H01X C01Q H01Y 109.5 . . ?
H01X C01Q H 109.5 . . ?
H01Y C01Q H 109.5 . . ?
C01H C01R H5AA 119.3 . . ?
C01H C01R C01T 121.4(3) . . ?
C01T C01R H5AA 119.3 . . ?
C01I C01S H6AA 119.2 . . ?
C01T C01S C01I 121.6(3) . . ?
C01T C01S H6AA 119.2 . . ?
C01R C01T C01W 120.8(3) . . ?
C01S C01T C01R 118.0(3) . . ?
C01S C01T C01W 121.1(3) . . ?
C01P C01U H2AA 109.5 . . ?
C01P C01U HA 109.5 . . ?
C01P C01U HB 109.5 . . ?
H2AA C01U HA 109.5 . . ?
H2AA C01U HB 109.5 . . ?
HA C01U HB 109.5 . . ?
C01D C01V H01K 109.5 . . ?
C01D C01V H01L 109.5 . . ?
C01D C01V H01M 109.5 . . ?
H01K C01V H01L 109.5 . . ?
H01K C01V H01M 109.5 . . ?
H01L C01V H01M 109.5 . . ?
C01T C01W H7AA 109.5 . . ?
C01T C01W HC 109.5 . . ?
C01T C01W HD 109.5 . . ?
H7AA C01W HC 109.5 . . ?
H7AA C01W HD 109.5 . . ?
HC C01W HD 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
S001 N00K C00Q S005 -8.9(3) . . . . ?
S001 N00K C00Q N00N 172.18(17) . . . . ?
S001 C00Y C014 C012 178.38(19) . . . . ?
S002 N00M C00Z S006 -12.4(3) . . . . ?
S002 N00M C00Z N00O 167.94(18) . . . . ?
S002 C00V C013 C00X 175.51(18) . . . . ?
S003 C011 C01B C01O -178.4(2) . . . . ?
S003 C011 C01M C01K 178.7(2) . . . . ?
S004 C016 C01H C01R -178.9(2) . . . . ?
S004 C016 C01I C01S 178.5(2) . . . . ?
O007 S001 N00K C00Q 29.6(2) . . . . ?
O007 S001 C00Y C00R -26.2(2) . . . . ?
O007 S001 C00Y C014 154.61(18) . . . . ?
O008 S003 C011 C01B -173.87(19) . . . . ?
O008 S003 C011 C01M 7.0(2) . . . . ?
O009 S001 N00K C00Q 160.68(17) . . . . ?
O009 S001 C00Y C00R -153.65(19) . . . . ?
O009 S001 C00Y C014 27.2(2) . . . . ?
O00A S002 N00M C00Z 37.4(2) . . . . ?
O00A S002 C00V C00S -23.6(2) . . . . ?
O00A S002 C00V C013 159.84(18) . . . . ?
O00B S002 N00M C00Z 167.29(17) . . . . ?
O00B S002 C00V C00S -151.08(19) . . . . ?
O00B S002 C00V C013 32.4(2) . . . . ?
O00C S004 C016 C01H 75.0(2) . . . . ?
O00C S004 C016 C01I -101.6(2) . . . . ?
O00D S003 C011 C01B 67.3(2) . . . . ?
O00D S003 C011 C01M -111.8(2) . . . . ?
O00E S003 C011 C01B -53.2(2) . . . . ?
O00E S003 C011 C01M 127.7(2) . . . . ?
O00F S004 C016 C01H -165.9(2) . . . . ?
O00F S004 C016 C01I 17.5(2) . . . . ?
O00G S004 C016 C01H -44.0(2) . . . . ?
O00G S004 C016 C01I 139.4(2) . . . . ?
N00J C00U C00W C00R -179.9(2) . . . . ?
N00J C00U C012 C014 -179.2(2) . . . . ?
N00J C015 C019 C01D 179.4(2) . . . . ?
N00K S001 C00Y C00R 93.6(2) . . . . ?
N00K S001 C00Y C014 -85.6(2) . . . . ?
N00L C00P C00T C00S 178.3(2) . . . . ?
N00L C00P C00X C013 -178.1(2) . . . . ?
N00L C010 C017 C01E 169.6(2) . . . . ?
N00M S002 C00V C00S 96.0(2) . . . . ?
N00M S002 C00V C013 -80.5(2) . . . . ?
N00N C01G C01J S005 -0.4(3) . . . . ?
N00O C01C C01N S006 -0.6(3) . . . . ?
C00P N00L C010 C017 -173.35(19) . . . . ?
C00P N00L C010 C018 66.5(2) . . . . ?
C00P N00L C010 C01A -54.7(3) . . . . ?
C00P C00X C013 C00V 0.4(4) . . . . ?
C00Q S005 C01J C01G 1.7(2) . . . . ?
C00Q N00N C01G C01J -1.6(3) . . . . ?
C00R C00Y C014 C012 -0.8(4) . . . . ?
C00S C00V C013 C00X -1.0(4) . . . . ?
C00T C00P C00X C013 0.0(4) . . . . ?
C00T C00S C00V S002 -175.34(18) . . . . ?
C00T C00S C00V C013 1.2(4) . . . . ?
C00U N00J C015 C019 59.8(3) . . . . ?
C00U N00J C015 C01F -61.7(3) . . . . ?
C00U N00J C015 C01L 178.86(19) . . . . ?
C00U C012 C014 C00Y -0.1(4) . . . . ?
C00V S002 N00M C00Z -78.56(19) . . . . ?
C00V C00S C00T C00P -0.8(3) . . . . ?
C00W C00R C00Y S001 -177.49(18) . . . . ?
C00W C00R C00Y C014 1.7(4) . . . . ?
C00W C00U C012 C014 0.1(4) . . . . ?
C00X C00P C00T C00S 0.2(3) . . . . ?
C00Y S001 N00K C00Q -86.48(19) . . . . ?
C00Y C00R C00W C00U -1.6(4) . . . . ?
C00Z S006 C01N C01C 0.8(2) . . . . ?
C00Z N00O C01C C01N 0.0(3) . . . . ?
C010 N00L C00P C00T 87.4(3) . . . . ?
C010 N00L C00P C00X -94.5(3) . . . . ?
C010 C017 C01E O00H 22.2(4) . . . . ?
C010 C017 C01E C01Q -158.0(2) . . . . ?
C011 C01B C01O C01P -0.2(4) . . . . ?
C012 C00U C00W C00R 0.8(4) . . . . ?
C015 N00J C00U C00W 83.5(3) . . . . ?
C015 N00J C00U C012 -97.1(3) . . . . ?
C015 C019 C01D O00I 2.5(4) . . . . ?
C015 C019 C01D C01V -177.2(3) . . . . ?
C016 C01H C01R C01T 0.6(4) . . . . ?
C016 C01I C01S C01T 0.1(4) . . . . ?
C018 C010 C017 C01E -73.7(3) . . . . ?
C01A C010 C017 C01E 53.9(3) . . . . ?
C01B C011 C01M C01K -0.4(4) . . . . ?
C01B C01O C01P C01K -0.5(4) . . . . ?
C01B C01O C01P C01U 178.8(3) . . . . ?
C01C N00O C00Z S006 0.5(3) . . . . ?
C01C N00O C00Z N00M -179.7(2) . . . . ?
C01F C015 C019 C01D -62.0(3) . . . . ?
C01G N00N C00Q S005 2.8(3) . . . . ?
C01G N00N C00Q N00K -178.0(2) . . . . ?
C01H C016 C01I C01S 1.9(4) . . . . ?
C01H C01R C01T C01S 1.4(5) . . . . ?
C01H C01R C01T C01W -178.8(3) . . . . ?
C01I C016 C01H C01R -2.3(4) . . . . ?
C01I C01S C01T C01R -1.8(5) . . . . ?
C01I C01S C01T C01W 178.5(3) . . . . ?
C01J S005 C00Q N00K 178.4(2) . . . . ?
C01J S005 C00Q N00N -2.51(19) . . . . ?
C01L C015 C019 C01D 65.7(3) . . . . ?
C01M C011 C01B C01O 0.7(4) . . . . ?
C01M C01K C01P C01O 0.7(4) . . . . ?
C01M C01K C01P C01U -178.5(3) . . . . ?
C01N S006 C00Z N00M 179.6(2) . . . . ?
C01N S006 C00Z N00O -0.72(19) . . . . ?
C01P C01K C01M C011 -0.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
