# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sa_l_arginine_h2o
_database_code_depnum_ccdc_archive 'CCDC 2425949'
loop_
_audit_author_name
_audit_author_address
'Suman Bhattacharya'
;University of Limerick
Ireland
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-04-26 downloaded from the CCDC.
;

_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_chemical_name_systematic        'L-Argininium amidosulfonate hemihydrate'
_chemical_name_common            Sa.L-Arg.0.5H2O
_chemical_formula_moiety         '2(H2 N O3 S), 2(C6 H15 N4 O2), H2 O'
_chemical_formula_sum            'C12 H36 N10 O11 S2'
_chemical_formula_weight         560.63

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration syn
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      150.00
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'

_cell_length_a                   5.2736(2)
_cell_length_b                   17.7357(7)
_cell_length_c                   13.0228(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6760(10)
_cell_angle_gamma                90.00
_cell_volume                     1200.71(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      3.38
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0554 before and 0.0483 after correction.
 The Ratio of minimum to maximum transmission is 0.97.

Final HKLF 4 output contains 202983 reflections, Rint = 0.3124
 (19073 with I > 3sig(I), Rint = 0.0406)
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4490
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         3.17
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2072
_reflns_number_total             2364
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+0.5401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0727
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N7-H7A = N7-H7B = N8-H8A = N8-H8B = N6-H6 = N2-H2A = N4-H4B = N4-H4A = N3-H3B
 = N3-H3A = N9-H9D = N9-H9C = N10-H10D = N10-H10C = N5-H5A = N5-H5B = N5-H5C =
 N1-H1C = N1-H1A = N1-H1B
 0.91 with sigma of 0.02
 O11-H11C = O11-H11D
 0.85 with sigma of 0.02
3.a Free rotating group:
 O11(H11C,H11D)
3.b Ternary CH refined with riding coordinates:
 C8(H8), C2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C3(H3C,H3D), C4(H4C,H4D), C9(H9A,H9B), C5(H5D,H5E), C11(H11A,
 H11B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S2 S 0.95395(16) 0.65838(5) 0.87620(7) 0.01213(19) Uani 1 1 d . . .
O3 O 0.7935(5) 0.45271(15) 0.53860(19) 0.0175(6) Uani 1 1 d . . .
O1 O -0.0074(5) 0.12200(17) 0.71813(19) 0.0198(6) Uani 1 1 d . . .
O2 O 0.3465(5) 0.06770(15) 0.67858(19) 0.0156(6) Uani 1 1 d . . .
N5 N 0.9521(6) 0.43571(19) 0.3611(2) 0.0140(6) Uani 1 1 d D . .
O6 O 1.1653(5) 0.61835(16) 0.8395(2) 0.0172(6) Uani 1 1 d . . .
O4 O 0.4167(5) 0.39418(16) 0.4911(2) 0.0170(6) Uani 1 1 d . . .
N1 N 0.6333(6) 0.10016(19) 0.8612(2) 0.0149(6) Uani 1 1 d D . .
O7 O 1.0257(5) 0.68298(16) 0.9837(2) 0.0180(6) Uani 1 1 d . . .
N7 N 0.4589(6) 0.06850(18) 0.3642(2) 0.0169(7) Uani 1 1 d D . .
N8 N 0.6647(6) 0.0993(2) 0.5287(2) 0.0181(7) Uani 1 1 d D . .
C1 C 0.2289(7) 0.1066(2) 0.7353(3) 0.0118(7) Uani 1 1 d . . .
C8 C 0.7143(7) 0.3928(2) 0.3727(3) 0.0145(8) Uani 1 1 d . . .
H8 H 0.5738 0.4082 0.3151 0.017 Uiso 1 1 calc R . .
N4 N 0.1068(6) 0.46589(19) 0.7412(2) 0.0172(7) Uani 1 1 d D . .
N6 N 0.8215(6) 0.14227(17) 0.3841(2) 0.0147(7) Uani 1 1 d D . .
C12 C 0.6515(6) 0.1037(2) 0.4265(3) 0.0131(7) Uani 1 1 d . . .
C2 C 0.3815(6) 0.1401(2) 0.8359(3) 0.0121(8) Uani 1 1 d . . .
H2 H 0.2825 0.1311 0.8939 0.014 Uiso 1 1 calc R . .
N2 N 0.4125(6) 0.38150(18) 0.7084(2) 0.0143(7) Uani 1 1 d D . .
O5 O 0.8430(5) 0.71737(16) 0.8066(2) 0.0213(6) Uani 1 1 d . . .
N3 N 0.4060(6) 0.42447(19) 0.8765(2) 0.0179(7) Uani 1 1 d D . .
C6 C 0.3122(7) 0.4238(2) 0.7758(3) 0.0135(7) Uani 1 1 d . . .
C10 C 0.9040(7) 0.2703(2) 0.4627(3) 0.0151(8) Uani 1 1 d . . .
H10A H 1.0458 0.3041 0.4940 0.018 Uiso 1 1 calc R . .
H10B H 0.7867 0.2640 0.5140 0.018 Uiso 1 1 calc R . .
C7 C 0.6346(7) 0.4152(2) 0.4766(3) 0.0120(7) Uani 1 1 d . . .
C3 C 0.4196(7) 0.2253(2) 0.8259(3) 0.0141(8) Uani 1 1 d . . .
H3C H 0.2496 0.2504 0.8171 0.017 Uiso 1 1 calc R . .
H3D H 0.5230 0.2443 0.8913 0.017 Uiso 1 1 calc R . .
C4 C 0.5534(7) 0.2472(2) 0.7346(3) 0.0159(8) Uani 1 1 d . . .
H4C H 0.7095 0.2158 0.7370 0.019 Uiso 1 1 calc R . .
H4D H 0.4368 0.2358 0.6686 0.019 Uiso 1 1 calc R . .
C9 C 0.7563(7) 0.3075(2) 0.3641(3) 0.0140(8) Uani 1 1 d . . .
H9A H 0.8513 0.2982 0.3059 0.017 Uiso 1 1 calc R . .
H9B H 0.5863 0.2828 0.3462 0.017 Uiso 1 1 calc R . .
C5 C 0.6306(7) 0.3303(2) 0.7344(3) 0.0169(8) Uani 1 1 d . . .
H5D H 0.7261 0.3436 0.8041 0.020 Uiso 1 1 calc R . .
H5E H 0.7483 0.3375 0.6834 0.020 Uiso 1 1 calc R . .
N9 N 0.7256(6) 0.59355(19) 0.8685(2) 0.0151(7) Uani 1 1 d D . .
C11 C 1.0150(7) 0.1939(2) 0.4413(3) 0.0149(8) Uani 1 1 d . . .
H11A H 1.1550 0.2014 0.4003 0.018 Uiso 1 1 calc R . .
H11B H 1.0908 0.1703 0.5083 0.018 Uiso 1 1 calc R . .
S1 S 0.94800(16) 0.44320(5) 0.07579(7) 0.01233(19) Uani 1 1 d . . .
O8 O 1.1321(5) 0.43185(16) 0.17125(19) 0.0191(6) Uani 1 1 d . . .
O10 O 1.0600(5) 0.48938(15) 0.0027(2) 0.0178(6) Uani 1 1 d . . .
O9 O 0.7011(5) 0.47004(16) 0.0948(2) 0.0221(6) Uani 1 1 d . . .
N10 N 0.8863(6) 0.36185(18) 0.0155(2) 0.0165(7) Uani 1 1 d D . .
O11 O 0.4671(6) 0.31640(17) 0.1062(3) 0.0323(8) Uani 1 1 d GD . .
H11C H 0.4040 0.2831 0.1441 0.048 Uiso 1 1 d GD . .
H11D H 0.4004 0.3590 0.1216 0.048 Uiso 1 1 d GD . .
H5A H 1.003(6) 0.429(2) 0.2987(18) 0.002(8) Uiso 1 1 d D . .
H9C H 0.580(5) 0.616(2) 0.876(3) 0.020(11) Uiso 1 1 d D . .
H5B H 0.930(7) 0.4855(13) 0.374(3) 0.018(11) Uiso 1 1 d D . .
H3A H 0.548(6) 0.397(2) 0.898(3) 0.023(12) Uiso 1 1 d D . .
H6 H 0.801(8) 0.138(3) 0.3162(16) 0.028(13) Uiso 1 1 d D . .
H8A H 0.539(7) 0.076(3) 0.554(4) 0.039(14) Uiso 1 1 d D . .
H7A H 0.380(7) 0.0300(17) 0.390(3) 0.007(9) Uiso 1 1 d D . .
H1A H 0.607(8) 0.0495(12) 0.872(3) 0.018(11) Uiso 1 1 d D . .
H3B H 0.315(7) 0.451(2) 0.916(3) 0.015(10) Uiso 1 1 d D . .
H1B H 0.722(8) 0.100(3) 0.808(3) 0.035(14) Uiso 1 1 d D . .
H4A H 0.080(8) 0.5079(17) 0.776(3) 0.021(11) Uiso 1 1 d D . .
H9D H 0.771(8) 0.5553(19) 0.912(3) 0.029(13) Uiso 1 1 d D . .
H7B H 0.419(7) 0.073(2) 0.2933(16) 0.014(10) Uiso 1 1 d D . .
H4B H 0.031(7) 0.466(2) 0.6744(18) 0.017(11) Uiso 1 1 d D . .
H2A H 0.369(8) 0.390(3) 0.6408(17) 0.021(12) Uiso 1 1 d D . .
H10C H 1.027(5) 0.3360(19) 0.008(3) 0.003(9) Uiso 1 1 d D . .
H1C H 0.731(8) 0.118(3) 0.922(2) 0.039(14) Uiso 1 1 d D . .
H5C H 1.088(6) 0.425(3) 0.411(3) 0.036(14) Uiso 1 1 d D . .
H10D H 0.772(7) 0.338(3) 0.048(3) 0.035(13) Uiso 1 1 d D . .
H8B H 0.805(6) 0.118(3) 0.570(3) 0.025(12) Uiso 1 1 d 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
S2 O6 1.467(3) . ?
S2 O7 1.455(3) . ?
S2 O5 1.443(3) . ?
S2 N9 1.656(3) . ?
O3 C7 1.253(4) . ?
O1 C1 1.259(4) . ?
O2 C1 1.249(4) . ?
N5 C8 1.497(5) . ?
N5 H5A 0.905(19) . ?
N5 H5B 0.91(2) . ?
N5 H5C 0.90(2) . ?
O4 C7 1.252(4) . ?
N1 C2 1.492(4) . ?
N1 H1A 0.92(2) . ?
N1 H1B 0.90(2) . ?
N1 H1C 0.93(2) . ?
N7 C12 1.342(5) . ?
N7 H7A 0.892(19) . ?
N7 H7B 0.916(19) . ?
N8 C12 1.324(5) . ?
N8 H8A 0.89(2) . ?
N8 H8B 0.90(2) . ?
C1 C2 1.537(5) . ?
C8 H8 1.0000 . ?
C8 C7 1.534(5) . ?
C8 C9 1.535(5) . ?
N4 C6 1.330(5) . ?
N4 H4A 0.90(2) . ?
N4 H4B 0.89(2) . ?
N6 C12 1.320(5) . ?
N6 C11 1.476(5) . ?
N6 H6 0.88(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.533(5) . ?
N2 C6 1.330(5) . ?
N2 C5 1.460(5) . ?
N2 H2A 0.89(2) . ?
N3 C6 1.322(5) . ?
N3 H3A 0.90(2) . ?
N3 H3B 0.89(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.535(5) . ?
C10 C11 1.521(5) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.531(5) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 C5 1.529(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5D 0.9900 . ?
C5 H5E 0.9900 . ?
N9 H9C 0.89(2) . ?
N9 H9D 0.89(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
S1 O8 1.457(3) . ?
S1 O10 1.455(3) . ?
S1 O9 1.446(3) . ?
S1 N10 1.649(3) . ?
N10 H10C 0.892(19) . ?
N10 H10D 0.90(2) . ?
O11 H11C 0.8698 . ?
O11 H11D 0.8702 . ?

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
O6 S2 N9 103.22(16) . . ?
O7 S2 O6 111.68(15) . . ?
O7 S2 N9 109.60(16) . . ?
O5 S2 O6 113.35(15) . . ?
O5 S2 O7 113.57(17) . . ?
O5 S2 N9 104.57(16) . . ?
C8 N5 H5A 114(2) . . ?
C8 N5 H5B 110(3) . . ?
C8 N5 H5C 114(3) . . ?
H5A N5 H5B 112(3) . . ?
H5A N5 H5C 107(4) . . ?
H5B N5 H5C 100(4) . . ?
C2 N1 H1A 110(3) . . ?
C2 N1 H1B 113(3) . . ?
C2 N1 H1C 112(3) . . ?
H1A N1 H1B 103(4) . . ?
H1A N1 H1C 107(4) . . ?
H1B N1 H1C 112(4) . . ?
C12 N7 H7A 119(2) . . ?
C12 N7 H7B 126(3) . . ?
H7A N7 H7B 114(4) . . ?
C12 N8 H8A 119(3) . . ?
C12 N8 H8B 119(3) . . ?
H8A N8 H8B 122(4) . . ?
O1 C1 C2 115.4(3) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 118.5(3) . . ?
N5 C8 H8 108.2 . . ?
N5 C8 C7 108.4(3) . . ?
N5 C8 C9 111.1(3) . . ?
C7 C8 H8 108.2 . . ?
C7 C8 C9 112.6(3) . . ?
C9 C8 H8 108.2 . . ?
C6 N4 H4A 119(3) . . ?
C6 N4 H4B 123(3) . . ?
H4A N4 H4B 114(4) . . ?
C12 N6 C11 124.8(3) . . ?
C12 N6 H6 113(3) . . ?
C11 N6 H6 122(3) . . ?
N8 C12 N7 119.1(3) . . ?
N6 C12 N7 119.1(3) . . ?
N6 C12 N8 121.8(3) . . ?
N1 C2 C1 108.8(3) . . ?
N1 C2 H2 108.4 . . ?
N1 C2 C3 111.3(3) . . ?
C1 C2 H2 108.4 . . ?
C3 C2 C1 111.5(3) . . ?
C3 C2 H2 108.4 . . ?
C6 N2 C5 125.7(3) . . ?
C6 N2 H2A 120(3) . . ?
C5 N2 H2A 114(3) . . ?
C6 N3 H3A 117(3) . . ?
C6 N3 H3B 116(3) . . ?
H3A N3 H3B 127(4) . . ?
N2 C6 N4 119.0(3) . . ?
N3 C6 N4 118.6(3) . . ?
N3 C6 N2 122.4(3) . . ?
H10A C10 H10B 107.8 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C11 C10 C9 112.7(3) . . ?
O3 C7 C8 116.9(3) . . ?
O4 C7 O3 126.3(3) . . ?
O4 C7 C8 116.8(3) . . ?
C2 C3 H3C 108.8 . . ?
C2 C3 H3D 108.8 . . ?
H3C C3 H3D 107.7 . . ?
C4 C3 C2 113.6(3) . . ?
C4 C3 H3C 108.8 . . ?
C4 C3 H3D 108.8 . . ?
C3 C4 H4C 108.8 . . ?
C3 C4 H4D 108.8 . . ?
H4C C4 H4D 107.7 . . ?
C5 C4 C3 113.8(3) . . ?
C5 C4 H4C 108.8 . . ?
C5 C4 H4D 108.8 . . ?
C8 C9 C10 114.9(3) . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N2 C5 C4 113.6(3) . . ?
N2 C5 H5D 108.8 . . ?
N2 C5 H5E 108.8 . . ?
C4 C5 H5D 108.8 . . ?
C4 C5 H5E 108.8 . . ?
H5D C5 H5E 107.7 . . ?
S2 N9 H9C 108(3) . . ?
S2 N9 H9D 112(3) . . ?
H9C N9 H9D 114(4) . . ?
N6 C11 C10 113.0(3) . . ?
N6 C11 H11A 109.0 . . ?
N6 C11 H11B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O8 S1 N10 109.59(17) . . ?
O10 S1 O8 110.54(16) . . ?
O10 S1 N10 104.50(17) . . ?
O9 S1 O8 112.90(16) . . ?
O9 S1 O10 113.77(17) . . ?
O9 S1 N10 104.97(16) . . ?
S1 N10 H10C 114(2) . . ?
S1 N10 H10D 106(3) . . ?
H10C N10 H10D 116(4) . . ?
H11C O11 H11D 104.5 . . ?

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
O1 C1 C2 N1 164.0(3) . . . . ?
O1 C1 C2 C3 -72.9(4) . . . . ?
O2 C1 C2 N1 -16.5(4) . . . . ?
O2 C1 C2 C3 106.6(4) . . . . ?
N5 C8 C7 O3 -11.4(4) . . . . ?
N5 C8 C7 O4 168.6(3) . . . . ?
N5 C8 C9 C10 78.8(4) . . . . ?
N1 C2 C3 C4 64.9(4) . . . . ?
C1 C2 C3 C4 -56.8(4) . . . . ?
C12 N6 C11 C10 -78.7(4) . . . . ?
C2 C3 C4 C5 -170.7(3) . . . . ?
C6 N2 C5 C4 103.4(4) . . . . ?
C7 C8 C9 C10 -43.0(4) . . . . ?
C3 C4 C5 N2 -71.1(4) . . . . ?
C9 C8 C7 O3 111.9(4) . . . . ?
C9 C8 C7 O4 -68.1(4) . . . . ?
C9 C10 C11 N6 -52.5(4) . . . . ?
C5 N2 C6 N4 -177.6(3) . . . . ?
C5 N2 C6 N3 1.1(6) . . . . ?
C11 N6 C12 N7 169.0(3) . . . . ?
C11 N6 C12 N8 -10.5(5) . . . . ?
C11 C10 C9 C8 -161.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

