# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_LASSBio_1773
_database_code_depnum_ccdc_archive 'CCDC 1525417'
_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;

_diffrn_measurement_device_type  'Stoe STADI-P diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         100
_cell_measurement_temperature    298(2)
_cell_measurement_pressure       100
_diffrn_radiation_monochromator  none
_exptl_absorpt_correction_T_min  ?
_exptl_special_details           ?
_atom_sites_solution_hydrogens   geom

##########################################
# 3. OVERALL SOLUTION/REFINEMENT DETAILS #
##########################################

_refine_special_details          
;
A Rietveld refinement was performed with the TOPAS software program using the
fundamental parameters approach as transmission profile (convolution of
appropriate source emission profiles with axial instrument contributions as
well as crystallite microstructure effects). In order to describe small peak
half width and shape anisotropy effects, the approach of Cheary and Coelho was
 implemented into the TOPAS program and the according parameters
were allowed to refine with soft restraints on bond distances and angles.
 Preferred orientation of the crystallites was escribed with a spherical
 harmonics function of 4th order.
;

_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  'Mercury 3.1'
_audit_creation_method           'TOPAS ACADEMIC 5 + PLATON'
_computing_data_reduction        'Topas Academic v.5'
_computing_cell_refinement       'Topas Academic v.5'
_computing_data_collection       WinXPOW
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    'ab initio algorithm (DASH)'
_computing_structure_refinement  'TOPAS ACADEMIC 5'
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_mean         0.0001
_refine_ls_shift/su_max          0.0001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_constraints    1
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   1.604
_pd_spec_mounting                'acetate foil'
_pd_spec_mount_mode              transmission
_pd_meas_scan_method             step
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     '4 terms spherical harmonics'
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_2theta_range_min        2
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_inc        0.015
_pd_proc_ls_prof_wR_expected     0.04263
_pd_proc_ls_prof_R_factor        0.05193
_pd_proc_ls_prof_wR_factor       0.06838
_refine_ls_R_I_factor            0.03020
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_weighting_scheme      sigma



# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   none



#####################
# 4. SAMPLE DETAILS #
#####################

_pd_char_colour                  white
_pd_char_particle_morphology     ?

_chemical_name_systematic        
(E)-N'-(thiophen-2-ylmethylene)cyclohexanecarbohydrazide

_chemical_name_common            LASSBio-1773
_chemical_formula_moiety         'C17 H18 N2 O6 S'
_chemical_formula_sum            'C17 H18 N2 O6 S'
_chemical_compound_source        'from LASSBio'

_chemical_formula_weight         378.40

_exptl_crystal_F_000             792
_exptl_crystal_density_diffrn    1.4318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            Orthorhombic

_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;

_pd_meas_number_of_points        4620
_pd_proc_number_of_points        4620

_reflns_number_total             506
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              8
_reflns_limit_l_min              0
_reflns_limit_l_max              5
_reflns_d_resolution_high        11.3568
_reflns_d_resolution_low         1.31495



###################
# 5. CRYSTAL DATA #
###################

# PLATON
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-x, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z '
_chemical_name_mineral           ??
_cell_length_a                   22.71271(79)
_cell_length_b                   10.67672(50)
_cell_length_c                   7.23916(27)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1755.48(12)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_cell_formula_units_Z            4

# PLATON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
N1 N 4 0.13953(63) 0.2350(13) 0.5044(19) 1 2.66(11) 0.03372
S2 S 4 0.19937(28) 0.31987(59) 0.50170(86) 1 2.66(11) 0.03372
N3 N 4 0.10618(79) 0.2384(15) 0.6682(21) 1 2.66(11) 0.03372
C4 C 4 0.24837(91) 0.2539(24) 0.6590(32) 1 2.66(11) 0.03372
O5 O 4 0.22403(51) 0.3080(14) 0.3193(17) 1 2.66(11) 0.03372
O6 O 4 0.18396(49) 0.4434(11) 0.5658(16) 1 2.66(11) 0.03372
C7 C 4 0.06430(81) 0.1571(20) 0.6837(26) 1 2.66(11) 0.03372
C8 C 4 0.26482(98) 0.3213(22) 0.8131(27) 1 2.66(11) 0.03372
C9 C 4 0.27081(82) 0.1355(19) 0.6283(29) 1 2.66(11) 0.03372
C10 C 4 0.02586(97) 0.1544(24) 0.8490(31) 1 2.66(11) 0.03372
C11 C 4 0.30367(81) 0.2702(19) 0.9397(28) 1 2.66(11) 0.03372
C12 C 4 0.3102(11) 0.0833(21) 0.7536(33) 1 2.66(11) 0.03372
C13 C 4 -0.01227(98) 0.0550(20) 0.8763(29) 1 2.66(11) 0.03372
C14 C 4 0.03106(68) 0.2457(19) 0.9836(31) 1 2.66(11) 0.03372
C15 C 4 0.32646(94) 0.1510(22) 0.9106(30) 1 2.66(11) 0.03372
O16 O 4 0.33562(57) -0.0324(14) 0.7342(17) 1 2.66(11) 0.03372
C17 C 4 -0.04431(77) 0.0458(17) 1.0373(27) 1 2.66(11) 0.03372
C18 C 4 -0.00125(86) 0.2366(21) 1.1450(28) 1 2.66(11) 0.03372
O19 O 4 0.36443(48) 0.09274(99) 1.0276(18) 1 2.66(11) 0.03372
C20 C 4 0.32870(60) -0.0956(12) 0.5617(23) 1 2.66(11) 0.03372
C21 C 4 -0.03939(97) 0.1375(22) 1.1711(32) 1 2.66(11) 0.03372
C22 C 4 0.37917(64) 0.1580(15) 1.1926(23) 1 2.66(11) 0.03372
C23 C 4 -0.07361(94) 0.1292(20) 1.3435(27) 1 2.66(11) 0.03372
O24 O 4 -0.07551(50) 0.2155(11) 1.4513(15) 1 2.66(11) 0.03372
O25 O 4 -0.10742(52) 0.0252(12) 1.3586(18) 1 2.66(11) 0.03372
C26 C 4 -0.14090(67) 0.0074(14) 1.5225(22) 1 2.66(11) 0.03372
H27 H 4 0.12906(63) 0.1891(13) 0.4111(19) 1 3.19(14) 0.04046
H28 H 4 0.05193(81) 0.1116(20) 0.5742(26) 1 3.19(14) 0.04046
H29 H 4 0.24870(98) 0.4035(22) 0.8354(27) 1 3.19(14) 0.04046
H30 H 4 0.25954(82) 0.0905(19) 0.5195(29) 1 3.19(14) 0.04046
H31 H 4 0.31506(81) 0.3171(19) 1.0481(28) 1 3.19(14) 0.04046
H32 H 4 -0.01425(98) -0.0097(20) 0.7807(29) 1 3.19(14) 0.04046
H33 H 4 0.05756(68) 0.3154(19) 0.9660(31) 1 3.19(14) 0.04046
H34 H 4 -0.07072(77) -0.0246(17) 1.0496(27) 1 3.19(14) 0.04046
H35 H 4 0.00111(86) 0.3010(21) 1.2368(28) 1 3.19(14) 0.04046
H36 H 4 0.34409(60) -0.0449(12) 0.4591(23) 1 3.19(14) 0.04046
H37 H 4 0.34619(60) -0.1757(12) 0.5576(23) 1 3.19(14) 0.04046
H38 H 4 0.28579(60) -0.1068(12) 0.5306(23) 1 3.19(14) 0.04046
H39 H 4 0.34400(64) 0.1729(15) 1.2627(23) 1 3.19(14) 0.04046
H40 H 4 0.40600(64) 0.1085(15) 1.2645(23) 1 3.19(14) 0.04046
H41 H 4 0.39730(64) 0.2366(15) 1.1623(23) 1 3.19(14) 0.04046
H42 H 4 -0.17156(67) 0.0752(14) 1.5271(22) 1 3.19(14) 0.04046
H43 H 4 -0.16236(67) -0.0703(14) 1.5240(22) 1 3.19(14) 0.04046
H44 H 4 -0.11856(67) 0.0153(14) 1.6340(22) 1 3.19(14) 0.04046

#######################
# 6. BONDS AND ANGLES #
#######################

# PLATON
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 S2 1.63(2) . 1_555 n
N1 N3 1.41(2) . 1_555 n
N1 H27 0.87(2) . 1_555 n
S2 C4 1.74(2) . 1_555 n
S2 O5 1.44(1) . 1_555 n
S2 O6 1.44(1) . 1_555 n
N3 C7 1.29(3) . 1_555 n
C4 C8 1.38(3) . 1_555 n
C4 C9 1.38(3) . 1_555 n
C7 C10 1.48(3) . 1_555 n
C7 H28 0.97(3) . 1_555 n
C8 C11 1.38(3) . 1_555 n
C8 H29 0.96(3) . 1_555 n
C9 C12 1.39(3) . 1_555 n
C9 H30 0.96(3) . 1_555 n
C10 C13 1.38(3) . 1_555 n
C10 C14 1.38(3) . 1_555 n
C11 C15 1.39(3) . 1_555 n
C11 H31 0.97(3) . 1_555 n
C12 C15 1.40(3) . 1_555 n
C12 O16 1.37(3) . 1_555 n
C13 C17 1.38(3) . 1_555 n
C13 H32 0.98(3) . 1_555 n
C14 C18 1.38(3) . 1_555 n
C14 H33 0.97(3) . 1_555 n
C15 O19 1.36(2) . 1_555 n
O16 C20 1.43(2) . 1_555 n
C17 C21 1.38(3) . 1_555 n
C17 H34 0.97(3) . 1_555 n
C18 C21 1.38(3) . 1_555 n
C18 H35 0.96(3) . 1_555 n
O19 C22 1.42(2) . 1_555 n
C20 H36 0.98(2) . 1_555 n
C20 H37 0.94(2) . 1_555 n
C20 H38 1.01(2) . 1_555 n
C21 C23 1.47(3) . 1_555 n
C22 H39 0.96(2) . 1_555 n
C22 H40 0.96(2) . 1_555 n
C22 H41 0.96(2) . 1_555 n
C23 O24 1.21(2) . 1_555 n
C23 O25 1.35(2) . 1_555 n
O25 C26 1.42(2) . 1_555 n
C26 H42 1.01(2) . 1_555 n
C26 H43 0.96(2) . 1_555 n
C26 H44 0.96(2) . 1_555 n

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 N1 N3 116(1) 1_555 . 1_555 n
S2 N1 H27 122(2) 1_555 . 1_555 n
N3 N1 H27 122(2) 1_555 . 1_555 n
N1 S2 C4 107(1) 1_555 . 1_555 n
N1 S2 O5 106.6(8) 1_555 . 1_555 n
N1 S2 O6 107.6(8) 1_555 . 1_555 n
C4 S2 O5 108(1) 1_555 . 1_555 n
C4 S2 O6 108(1) 1_555 . 1_555 n
O5 S2 O6 118.1(8) 1_555 . 1_555 n
N1 N3 C7 117(2) 1_555 . 1_555 n
S2 C4 C8 119(2) 1_555 . 1_555 n
S2 C4 C9 120(2) 1_555 . 1_555 n
C8 C4 C9 121(2) 1_555 . 1_555 n
N3 C7 C10 121(2) 1_555 . 1_555 n
N3 C7 H28 119(2) 1_555 . 1_555 n
C10 C7 H28 119(2) 1_555 . 1_555 n
C4 C8 C11 120(2) 1_555 . 1_555 n
C4 C8 H29 120(3) 1_555 . 1_555 n
C11 C8 H29 119(2) 1_555 . 1_555 n
C4 C9 C12 120(2) 1_555 . 1_555 n
C4 C9 H30 120(2) 1_555 . 1_555 n
C12 C9 H30 120(2) 1_555 . 1_555 n
C7 C10 C13 120(2) 1_555 . 1_555 n
C7 C10 C14 120(2) 1_555 . 1_555 n
C13 C10 C14 120(2) 1_555 . 1_555 n
C8 C11 C15 120(2) 1_555 . 1_555 n
C8 C11 H31 120(2) 1_555 . 1_555 n
C15 C11 H31 120(2) 1_555 . 1_555 n
C9 C12 C15 120(2) 1_555 . 1_555 n
C9 C12 O16 124(2) 1_555 . 1_555 n
C15 C12 O16 116(2) 1_555 . 1_555 n
C10 C13 C17 120(2) 1_555 . 1_555 n
C10 C13 H32 118(2) 1_555 . 1_555 n
C17 C13 H32 122(2) 1_555 . 1_555 n
C10 C14 C18 120(2) 1_555 . 1_555 n
C10 C14 H33 120(2) 1_555 . 1_555 n
C18 C14 H33 120(2) 1_555 . 1_555 n
C11 C15 C12 120(2) 1_555 . 1_555 n
C11 C15 O19 124(2) 1_555 . 1_555 n
C12 C15 O19 116(2) 1_555 . 1_555 n
C12 O16 C20 118(1) 1_555 . 1_555 n
C13 C17 C21 120(2) 1_555 . 1_555 n
C13 C17 H34 117(2) 1_555 . 1_555 n
C21 C17 H34 122(2) 1_555 . 1_555 n
C14 C18 C21 120(2) 1_555 . 1_555 n
C14 C18 H35 120(2) 1_555 . 1_555 n
C21 C18 H35 119(2) 1_555 . 1_555 n
C15 O19 C22 117(1) 1_555 . 1_555 n
O16 C20 H36 111(2) 1_555 . 1_555 n
O16 C20 H37 114(2) 1_555 . 1_555 n
O16 C20 H38 111(2) 1_555 . 1_555 n
H36 C20 H37 109(2) 1_555 . 1_555 n
H36 C20 H38 104(2) 1_555 . 1_555 n
H37 C20 H38 107(2) 1_555 . 1_555 n
C17 C21 C18 120(2) 1_555 . 1_555 n
C17 C21 C23 121(2) 1_555 . 1_555 n
C18 C21 C23 120(2) 1_555 . 1_555 n
O19 C22 H39 109(2) 1_555 . 1_555 n
O19 C22 H40 110(2) 1_555 . 1_555 n
O19 C22 H41 110(2) 1_555 . 1_555 n
H39 C22 H40 109(2) 1_555 . 1_555 n
H39 C22 H41 109(2) 1_555 . 1_555 n
H40 C22 H41 109(2) 1_555 . 1_555 n
C21 C23 O24 121(2) 1_555 . 1_555 n
C21 C23 O25 115(2) 1_555 . 1_555 n
O24 C23 O25 124(2) 1_555 . 1_555 n
C23 O25 C26 119(1) 1_555 . 1_555 n
O25 C26 H42 108(2) 1_555 . 1_555 n
O25 C26 H43 113(2) 1_555 . 1_555 n
O25 C26 H44 114(2) 1_555 . 1_555 n
H42 C26 H43 106(2) 1_555 . 1_555 n
H42 C26 H44 106(2) 1_555 . 1_555 n
H43 C26 H44 110(2) 1_555 . 1_555 n
####################################################################### 
# 
# 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_LASSBio_1774
_database_code_depnum_ccdc_archive 'CCDC 1525418'

_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;

_diffrn_measurement_device_type  'Stoe STADI-P diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         100
_cell_measurement_temperature    298(2)
_cell_measurement_pressure       100
_diffrn_radiation_monochromator  none
_exptl_absorpt_correction_T_min  ?
_exptl_special_details           ?
_atom_sites_solution_hydrogens   geom

##########################################
# 3. OVERALL SOLUTION/REFINEMENT DETAILS #
##########################################

_refine_special_details          
;
A Rietveld refinement was performed with the TOPAS software program using the
fundamental parameters approach as transmission profile (convolution of
appropriate source emission profiles with axial instrument contributions as
well as crystallite microstructure effects). In order to describe small peak
half width and shape anisotropy effects, the approach of Cheary and Coelho was
 implemented into the TOPAS program and the according parameters
were allowed to refine with soft restraints on bond distances and angles.
 Preferred orientation of the crystallites was escribed with a spherical
 harmonics function of 4th order.
;

_computing_molecular_graphics    'Mercury 3.9'
_computing_publication_material  'Mercury 3.9'
_audit_creation_method           'TOPAS ACADEMIC 5 + PLATON'
_computing_data_reduction        'Topas Academic v.5'
_computing_cell_refinement       'Topas Academic v.5'
_computing_data_collection       WinXPOW
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    'ab initio algorithm (DASH)'
_computing_structure_refinement  'TOPAS ACADEMIC 5'
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_mean         0.0001
_refine_ls_shift/su_max          0.0001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_constraints    1
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   0.941
_pd_spec_mounting                'acetate foil'
_pd_spec_mount_mode              transmission
_pd_meas_scan_method             step
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     '4 terms spherical harmonics'
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        90.035
_pd_proc_2theta_range_inc        0.015
_pd_proc_ls_prof_wR_expected     0.03202
_pd_proc_ls_prof_R_factor        0.02271
_pd_proc_ls_prof_wR_factor       0.03015
_refine_ls_R_I_factor            0.01126
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_weighting_scheme      sigma



# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   none



#####################
# 4. SAMPLE DETAILS #
#####################

_pd_char_colour                  white
_pd_char_particle_morphology     ?

_chemical_name_systematic        
(E)-N'-(thiophen-2-ylmethylene)cyclohexanecarbohydrazide

_chemical_name_common            LASSBio-1774
_chemical_formula_moiety         'C18 H20 N2 O6 S, H2 O'
_chemical_formula_sum            'C18 H22 N2 O7 S'
_chemical_compound_source        'from LASSBio'

_chemical_formula_weight         410.45

_exptl_crystal_F_000             1728
_exptl_crystal_density_diffrn    1.37154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            Orthorhombic

_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;

_pd_meas_number_of_points        5670
_pd_proc_number_of_points        5670

_reflns_number_total             1635
_reflns_limit_h_min              0
_reflns_limit_h_max              26
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              8
_reflns_d_resolution_high        14.45153
_reflns_d_resolution_low         1.08513



###################
# 5. CRYSTAL DATA #
###################

# PLATON
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y+1/2, z '
'x, -y+1/2, z+1/2 '
'-x, -y, -z '
'x+1/2, -y+1/2, -z '
'x+1/2, y, -z+1/2 '
_chemical_name_mineral           ??
_cell_length_a                   28.9007(11)
_cell_length_b                   15.0348(4)
_cell_length_c                   9.1482(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3975.1(2)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_cell_formula_units_Z            8

# PLATON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
O1 O 8 0.0153(9) 0.3992(19) 0.453(3) 1 5.2(2) 0.06586
H2 H 8 0.013(11) 0.335(14) 0.45(2) 1 6.2(3) 0.07903
H3 H 8 -0.014(9) 0.425(17) 0.44(3) 1 6.2(3) 0.07903
N4 N 8 0.2607(13) 0.293(2) 0.533(4) 1 5.2(2) 0.06586
S5 S 8 0.2944(5) 0.3769(8) 0.5793(14) 1 5.2(2) 0.06586
N6 N 8 0.2233(12) 0.318(2) 0.444(3) 1 5.2(2) 0.06586
C7 C 8 0.2657(8) 0.2051(19) 0.599(3) 1 5.2(2) 0.06586
C8 C 8 0.3277(18) 0.400(3) 0.422(5) 1 5.2(2) 0.06586
O9 O 8 0.3237(8) 0.3429(14) 0.693(3) 1 5.2(2) 0.06586
O10 O 8 0.2643(10) 0.4500(17) 0.6090(19) 1 5.2(2) 0.06586
C11 C 8 0.2025(13) 0.259(2) 0.368(3) 1 5.2(2) 0.06586
C12 C 8 0.3660(14) 0.347(2) 0.390(4) 1 5.2(2) 0.06586
C13 C 8 0.3123(13) 0.462(2) 0.322(4) 1 5.2(2) 0.06586
C14 C 8 0.1657(15) 0.283(3) 0.265(4) 1 5.2(2) 0.06586
C15 C 8 0.3902(16) 0.360(3) 0.262(5) 1 5.2(2) 0.06586
C16 C 8 0.3366(16) 0.476(2) 0.191(4) 1 5.2(2) 0.06586
C17 C 8 0.1608(14) 0.370(3) 0.214(4) 1 5.2(2) 0.06586
C18 C 8 0.1335(15) 0.220(2) 0.214(4) 1 5.2(2) 0.06586
C19 C 8 0.3757(15) 0.424(3) 0.162(4) 1 5.2(2) 0.06586
O20 O 8 0.4289(10) 0.3142(15) 0.221(2) 1 5.2(2) 0.06586
C21 C 8 0.1258(14) 0.392(3) 0.117(4) 1 5.2(2) 0.06586
C22 C 8 0.0988(13) 0.243(2) 0.117(3) 1 5.2(2) 0.06586
O23 O 8 0.4025(10) 0.4300(14) 0.042(2) 1 5.2(2) 0.06586
C24 C 8 0.4474(10) 0.2476(18) 0.317(3) 1 5.2(2) 0.06586
C25 C 8 0.0943(15) 0.330(3) 0.067(4) 1 5.2(2) 0.06586
C26 C 8 0.3928(10) 0.4958(18) -0.067(3) 1 5.2(2) 0.06586
C27 C 8 0.0572(15) 0.355(3) -0.038(4) 1 5.2(2) 0.06586
O28 O 8 0.0225(10) 0.3084(17) -0.061(2) 1 5.2(2) 0.06586
O29 O 8 0.0610(8) 0.4399(17) -0.085(3) 1 5.2(2) 0.06586
C30 C 8 0.0199(11) 0.4746(17) -0.153(2) 1 5.2(2) 0.06586
H31 H 8 0.2555(8) 0.2121(19) 0.698(3) 1 6.2(3) 0.07903
H32 H 8 0.2970(8) 0.1831(19) 0.599(3) 1 6.2(3) 0.07903
H33 H 8 0.2461(8) 0.1631(19) 0.550(3) 1 6.2(3) 0.07903
H34 H 8 0.1985(13) 0.191(2) 0.407(3) 1 6.2(3) 0.07903
H35 H 8 0.3779(14) 0.301(2) 0.474(4) 1 6.2(3) 0.07903
H36 H 8 0.2803(13) 0.500(2) 0.336(4) 1 6.2(3) 0.07903
H37 H 8 0.3243(16) 0.522(2) 0.108(4) 1 6.2(3) 0.07903
H38 H 8 0.1897(14) 0.414(3) 0.242(4) 1 6.2(3) 0.07903
H39 H 8 0.1314(15) 0.154(2) 0.262(4) 1 6.2(3) 0.07903
H40 H 8 0.1283(14) 0.458(3) 0.066(4) 1 6.2(3) 0.07903
H41 H 8 0.0700(13) 0.199(2) 0.088(3) 1 6.2(3) 0.07903
H42 H 8 0.4225(10) 0.1929(18) 0.323(3) 1 6.2(3) 0.07903
H43 H 8 0.4801(10) 0.2249(18) 0.268(3) 1 6.2(3) 0.07903
H44 H 8 0.4536(10) 0.2767(18) 0.425(3) 1 6.2(3) 0.07903
H45 H 8 0.3914(10) 0.5542(18) -0.025(3) 1 6.2(3) 0.07903
H46 H 8 0.4177(10) 0.4953(18) -0.136(3) 1 6.2(3) 0.07903
H47 H 8 0.3641(10) 0.4823(18) -0.115(3) 1 6.2(3) 0.07903
H48 H 8 -0.0042(11) 0.4540(17) -0.096(2) 1 6.2(3) 0.07903
H49 H 8 0.0217(11) 0.5396(17) -0.158(2) 1 6.2(3) 0.07903
H50 H 8 0.0186(11) 0.4525(17) -0.252(2) 1 6.2(3) 0.07903

#######################
# 6. BONDS AND ANGLES #
#######################

# PLATON
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H2 1.0(2) . 1_555 n
O1 H3 0.9(3) . 1_555 n
N4 S5 1.65(4) . 1_555 n
N4 N6 1.40(5) . 1_555 n
N4 C7 1.46(4) . 1_555 n
S5 C8 1.77(5) . 1_555 n
S5 O9 1.44(3) . 1_555 n
S5 O10 1.43(3) . 1_555 n
N6 C11 1.28(4) . 1_555 n
C7 H31 0.96(4) . 1_555 n
C7 H32 0.96(3) . 1_555 n
C7 H33 0.96(4) . 1_555 n
C8 C12 1.39(6) . 1_555 n
C8 C13 1.38(6) . 1_555 n
C11 C14 1.47(5) . 1_555 n
C11 H34 1.09(4) . 1_555 n
C12 C15 1.38(6) . 1_555 n
C12 H35 1.09(5) . 1_555 n
C13 C16 1.40(5) . 1_555 n
C13 H36 1.09(5) . 1_555 n
C14 C17 1.40(6) . 1_555 n
C14 C18 1.41(6) . 1_555 n
C15 C19 1.39(6) . 1_555 n
C15 O20 1.37(5) . 1_555 n
C16 C19 1.40(6) . 1_555 n
C16 H37 1.09(5) . 1_555 n
C17 C21 1.39(6) . 1_555 n
C17 H38 1.10(6) . 1_555 n
C18 C22 1.38(5) . 1_555 n
C18 H39 1.09(4) . 1_555 n
C19 O23 1.35(4) . 1_555 n
O20 C24 1.44(4) . 1_555 n
C21 C25 1.38(6) . 1_555 n
C21 H40 1.10(6) . 1_555 n
C22 C25 1.39(5) . 1_555 n
C22 H41 1.10(5) . 1_555 n
O23 C26 1.43(3) . 1_555 n
C24 H42 1.09(4) . 1_555 n
C24 H43 1.10(4) . 1_555 n
C24 H44 1.10(4) . 1_555 n
C25 C27 1.49(6) . 1_555 n
C26 H45 0.96(4) . 1_555 n
C26 H46 0.96(4) . 1_555 n
C26 H47 0.96(4) . 1_555 n
C27 O28 1.24(5) . 1_555 n
C27 O29 1.35(5) . 1_555 n
O29 C30 1.44(4) . 1_555 n
C30 H48 0.96(4) . 1_555 n
C30 H49 0.96(4) . 1_555 n
C30 H50 0.96(3) . 1_555 n

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H2 O1 H3 110.00 1_555 . 1_555 n
S5 N4 N6 113(3) 1_555 . 1_555 n
S5 N4 C7 122(3) 1_555 . 1_555 n
N6 N4 C7 124(3) 1_555 . 1_555 n
N4 S5 C8 105(2) 1_555 . 1_555 n
N4 S5 O9 105(2) 1_555 . 1_555 n
N4 S5 O10 106(2) 1_555 . 1_555 n
C8 S5 O9 110(2) 1_555 . 1_555 n
C8 S5 O10 110(2) 1_555 . 1_555 n
O9 S5 O10 120(2) 1_555 . 1_555 n
N4 N6 C11 119(3) 1_555 . 1_555 n
N4 C7 H31 105(3) 1_555 . 1_555 n
N4 C7 H32 114(3) 1_555 . 1_555 n
N4 C7 H33 110(3) 1_555 . 1_555 n
H31 C7 H32 109(3) 1_555 . 1_555 n
H31 C7 H33 109(3) 1_555 . 1_555 n
H32 C7 H33 109(3) 1_555 . 1_555 n
S5 C8 C12 119(3) 1_555 . 1_555 n
S5 C8 C13 120(3) 1_555 . 1_555 n
C12 C8 C13 120(4) 1_555 . 1_555 n
N6 C11 C14 121(3) 1_555 . 1_555 n
N6 C11 H34 122(3) 1_555 . 1_555 n
C14 C11 H34 111(3) 1_555 . 1_555 n
C8 C12 C15 120(4) 1_555 . 1_555 n
C8 C12 H35 118(4) 1_555 . 1_555 n
C15 C12 H35 122(4) 1_555 . 1_555 n
C8 C13 C16 120(4) 1_555 . 1_555 n
C8 C13 H36 123(4) 1_555 . 1_555 n
C16 C13 H36 116(4) 1_555 . 1_555 n
C11 C14 C17 121(4) 1_555 . 1_555 n
C11 C14 C18 122(3) 1_555 . 1_555 n
C17 C14 C18 117(4) 1_555 . 1_555 n
C12 C15 C19 120(4) 1_555 . 1_555 n
C12 C15 O20 125(4) 1_555 . 1_555 n
C19 C15 O20 114(4) 1_555 . 1_555 n
C13 C16 C19 119(3) 1_555 . 1_555 n
C13 C16 H37 122(4) 1_555 . 1_555 n
C19 C16 H37 119(4) 1_555 . 1_555 n
C14 C17 C21 121(4) 1_555 . 1_555 n
C14 C17 H38 114(4) 1_555 . 1_555 n
C21 C17 H38 124(4) 1_555 . 1_555 n
C14 C18 C22 122(3) 1_555 . 1_555 n
C14 C18 H39 121(4) 1_555 . 1_555 n
C22 C18 H39 117(4) 1_555 . 1_555 n
C15 C19 C16 120(4) 1_555 . 1_555 n
C15 C19 O23 114(4) 1_555 . 1_555 n
C16 C19 O23 126(4) 1_555 . 1_555 n
C15 O20 C24 119(3) 1_555 . 1_555 n
C17 C21 C25 122(4) 1_555 . 1_555 n
C17 C21 H40 116(4) 1_555 . 1_555 n
C25 C21 H40 121(4) 1_555 . 1_555 n
C18 C22 C25 121(3) 1_555 . 1_555 n
C18 C22 H41 124(3) 1_555 . 1_555 n
C25 C22 H41 115(3) 1_555 . 1_555 n
C19 O23 C26 120(3) 1_555 . 1_555 n
O20 C24 H42 108(3) 1_555 . 1_555 n
O20 C24 H43 107(3) 1_555 . 1_555 n
O20 C24 H44 110(3) 1_555 . 1_555 n
H42 C24 H43 111(3) 1_555 . 1_555 n
H42 C24 H44 111(3) 1_555 . 1_555 n
H43 C24 H44 111(3) 1_555 . 1_555 n
C21 C25 C22 118(4) 1_555 . 1_555 n
C21 C25 C27 121(4) 1_555 . 1_555 n
C22 C25 C27 121(4) 1_555 . 1_555 n
O23 C26 H45 111(3) 1_555 . 1_555 n
O23 C26 H46 108(3) 1_555 . 1_555 n
O23 C26 H47 110(3) 1_555 . 1_555 n
H45 C26 H46 108(3) 1_555 . 1_555 n
H45 C26 H47 110(3) 1_555 . 1_555 n
H46 C26 H47 110(3) 1_555 . 1_555 n
C25 C27 O28 123(4) 1_555 . 1_555 n
C25 C27 O29 113(3) 1_555 . 1_555 n
O28 C27 O29 123(4) 1_555 . 1_555 n
C27 O29 C30 114(3) 1_555 . 1_555 n
O29 C30 H48 104(3) 1_555 . 1_555 n
O29 C30 H49 112(2) 1_555 . 1_555 n
O29 C30 H50 110(2) 1_555 . 1_555 n
H48 C30 H49 112(4) 1_555 . 1_555 n
H48 C30 H50 110(4) 1_555 . 1_555 n
H49 C30 H50 110(3) 1_555 . 1_555 n
