# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_new-yk426-2
_database_code_depnum_ccdc_archive 'CCDC 1993609'
loop_
_audit_author_name
_audit_author_address
'Arimasa Matsumoto'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Triglycine sulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         '(C2H6O2N 1+)2,C2H5O2N, SO4 2-'
_chemical_formula_sum            'C6 H17 N3 O10 S'
_chemical_formula_weight         323.28

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.4482(4)
_cell_length_b                   12.6347(4)
_cell_length_c                   5.7085(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.407(3)
_cell_angle_gamma                90
_cell_volume                     638.68(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7380
_cell_measurement_theta_min      3.6870
_cell_measurement_theta_max      32.2250

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   'not measured'
_exptl_transmission_factor_max   'not measured'
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.312
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_T_min  0.85909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            11132
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.225
_diffrn_reflns_theta_max         32.242
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4269
_reflns_number_gt                4123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.910
_reflns_Friedel_fraction_full    0.985

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1207)'
_computing_publication_material  'enCIFer 2020.3.0 (Allen et al., 2004)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+0.0890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4269
_refine_ls_number_parameters     189
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_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 0.49878(3) 0.33038(3) 0.22801(6) 0.00717(7) Uani 1 1 d . . . . .
N1 N 0.39309(16) 0.50964(11) 0.6995(3) 0.0107(3) Uani 1 1 d . . . . .
H1A H 0.417984 0.483781 0.857537 0.016 Uiso 1 1 calc R U . . .
H1B H 0.429190 0.576739 0.705474 0.016 Uiso 1 1 calc R U . . .
H1C H 0.434346 0.467863 0.610309 0.016 Uiso 1 1 calc R U . . .
C1 C 0.18125(18) 0.54552(13) 0.3068(3) 0.0109(3) Uani 1 1 d . . . . .
O2 O 0.46717(11) 0.33248(12) 0.46407(18) 0.01250(19) Uani 1 1 d . . . . .
N2 N 0.42472(16) 0.15411(11) 0.7135(3) 0.0106(3) Uani 1 1 d . . . . .
H2A H 0.455148 0.200714 0.619043 0.016 Uiso 1 1 calc R U . . .
H2B H 0.465323 0.089339 0.707074 0.016 Uiso 1 1 calc R U . . .
H2C H 0.456214 0.177057 0.874651 0.016 Uiso 1 1 calc R U . . .
C2 C 0.22692(19) 0.51051(14) 0.5778(3) 0.0130(3) Uani 1 1 d . . . . .
H2D H 0.182520 0.559300 0.669142 0.016 Uiso 1 1 calc R U . . .
H2DE H 0.186796 0.438689 0.585169 0.016 Uiso 1 1 calc R U . . .
O3 O 0.58295(14) 0.42761(9) 0.2078(2) 0.0117(2) Uani 1 1 d . . . . .
N3 N -0.14269(16) 0.36861(12) 0.1719(3) 0.0135(3) Uani 1 1 d . . . . .
H3A H -0.235381 0.384510 0.177576 0.020 Uiso 1 1 calc R U . . .
H3B H -0.086537 0.428741 0.193690 0.020 Uiso 1 1 calc R U . . .
H3C H -0.095538 0.321704 0.295478 0.020 Uiso 1 1 calc R U . . .
C3 C 0.20344(19) 0.10094(13) 0.3532(3) 0.0120(3) Uani 1 1 d . . . . .
O4 O 0.58789(14) 0.23562(9) 0.2167(2) 0.0119(2) Uani 1 1 d . . . . .
C4 C 0.25822(19) 0.14636(14) 0.6156(3) 0.0125(3) Uani 1 1 d . . . . .
H4A H 0.213887 0.217502 0.613501 0.015 Uiso 1 1 calc R U . . .
H4AB H 0.224489 0.100419 0.726459 0.015 Uiso 1 1 calc R U . . .
O5 O 0.27897(14) 0.57119(11) 0.2179(2) 0.0144(2) Uani 1 1 d . . . . .
O6 O 0.03737(14) 0.54634(11) 0.1896(2) 0.0155(2) Uani 1 1 d . . . . .
C6 C -0.00973(16) 0.31400(12) -0.1163(3) 0.0115(3) Uani 1 1 d . . . . .
O7 O 0.29017(15) 0.07738(11) 0.2439(2) 0.0157(3) Uani 1 1 d . . . . .
C7 C -0.16001(15) 0.32107(16) -0.0746(3) 0.0132(3) Uani 1 1 d . . . . .
H7A H -0.231113 0.364478 -0.208825 0.016 Uiso 1 1 calc R U . . .
H7AB H -0.203576 0.249242 -0.084317 0.016 Uiso 1 1 calc R U . . .
O8 O 0.05661(15) 0.09188(12) 0.2633(3) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.0264(9) 0.074(2) 0.098(5) 0.031 Uiso 1 1 calc R U . . .
O9 O 0.10777(12) 0.31782(12) 0.0924(2) 0.0160(2) Uani 1 1 d . . . . .
H9 H 0.192(2) 0.317(2) 0.0567(10) 0.024 Uiso 1 1 calc R U . . .
O10 O -0.00351(14) 0.30510(11) -0.3246(2) 0.0187(3) Uani 1 1 d . . . . .
O1 O 0.35466(11) 0.32894(12) 0.00958(18) 0.01147(18) Uani 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 O4 1.4780(12) . ?
S1 O2 1.4787(10) . ?
S1 O3 1.4895(12) . ?
S1 O1 1.4917(10) . ?
N1 C2 1.479(2) . ?
C1 O5 1.242(2) . ?
C1 O6 1.289(2) . ?
C1 C2 1.520(2) . ?
N2 C4 1.478(2) . ?
N3 C7 1.486(2) . ?
C3 O7 1.227(2) . ?
C3 O8 1.306(2) . ?
C3 C4 1.517(2) . ?
C6 O10 1.2163(19) . ?
C6 O9 1.3160(18) . ?
C6 C7 1.522(2) . ?

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
O4 S1 O2 110.70(8) . . ?
O4 S1 O3 109.70(6) . . ?
O2 S1 O3 109.79(8) . . ?
O4 S1 O1 108.75(8) . . ?
O2 S1 O1 110.27(6) . . ?
O3 S1 O1 107.57(8) . . ?
O5 C1 O6 125.88(16) . . ?
O5 C1 C2 120.28(14) . . ?
O6 C1 C2 113.83(14) . . ?
N1 C2 C1 110.99(14) . . ?
O7 C3 O8 125.82(16) . . ?
O7 C3 C4 122.38(15) . . ?
O8 C3 C4 111.80(14) . . ?
N2 C4 C3 110.52(14) . . ?
O10 C6 O9 125.13(14) . . ?
O10 C6 C7 121.60(14) . . ?
O9 C6 C7 113.26(13) . . ?
N3 C7 C6 111.78(12) . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1993618'
loop_
_audit_author_name
_audit_author_address
'Arimasa Matsumoto'
;Nara Womens University
Japan
;

_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_publcif_datablock.id            {efee4644-3d73-4735-a84b-ece4c592c940}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Triglycine sulfate'
_chemical_melting_point          ?
_chemical_formula_moiety         '(C2H6O2N 1+)2,C2H5O2N, SO4 2-'
_chemical_formula_sum            'C6 H17 N3 O10 S'
_chemical_formula_weight         323.28

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.4396(4)
_cell_length_b                   12.6268(4)
_cell_length_c                   5.6979(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.395(3)
_cell_angle_gamma                90
_cell_volume                     636.57(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7147
_cell_measurement_theta_min      2.3140
_cell_measurement_theta_max      32.2340

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   'not measured'
_exptl_transmission_factor_max   'not measured'
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.342
_exptl_absorpt_coefficient_mu    0.313
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_T_min  0.91623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            11091
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         32.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4334
_reflns_number_gt                4143
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_max     0.928
_reflns_Friedel_fraction_full    0.992

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1207)'
_computing_publication_material  'enCIFer 2020.3.0 (Allen et al., 2004)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+0.0768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4334
_refine_ls_number_parameters     189
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.006
_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 0.49878(4) 0.12391(3) 0.72808(7) 0.00737(9) Uani 1 1 d . . . . .
N1 N -0.14266(18) 0.08547(14) 0.6722(3) 0.0136(3) Uani 1 1 d . . . . .
H1A H -0.235474 0.069834 0.678084 0.020 Uiso 1 1 calc R U . . .
H1B H -0.095108 0.132261 0.796158 0.020 Uiso 1 1 calc R U . . .
H1C H -0.086829 0.025143 0.693678 0.020 Uiso 1 1 calc R U . . .
C1 C -0.00960(18) 0.14038(14) 0.3842(3) 0.0118(3) Uani 1 1 d . . . . .
O2 O 0.58785(16) 0.21866(10) 0.7170(3) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.39335(18) -0.05532(13) 0.1998(3) 0.0112(3) Uani 1 1 d . . . . .
H2A H 0.418404 -0.028454 0.357242 0.017 Uiso 1 1 calc R U . . .
H2B H 0.434707 -0.014385 0.108962 0.017 Uiso 1 1 calc R U . . .
H2C H 0.429299 -0.122607 0.207975 0.017 Uiso 1 1 calc R U . . .
C2 C -0.15989(18) 0.13311(18) 0.4254(3) 0.0133(3) Uani 1 1 d . . . . .
H2D H -0.203668 0.204928 0.415682 0.016 Uiso 1 1 calc R U . . .
H2DE H -0.230848 0.089630 0.290871 0.016 Uiso 1 1 calc R U . . .
O3 O 0.46728(13) 0.12168(14) 0.9642(2) 0.0125(2) Uani 1 1 d . . . . .
N3 N 0.42475(18) 0.30026(13) 0.2135(3) 0.0109(3) Uani 1 1 d . . . . .
H3A H 0.455176 0.253475 0.119110 0.016 Uiso 1 1 calc R U . . .
H3B H 0.456268 0.277472 0.375058 0.016 Uiso 1 1 calc R U . . .
H3C H 0.465421 0.365022 0.206637 0.016 Uiso 1 1 calc R U . . .
C3 C 0.1812(2) -0.09118(15) -0.1931(3) 0.0108(3) Uani 1 1 d . . . . .
O4 O 0.35482(12) 0.12547(14) 0.5097(2) 0.0116(2) Uani 1 1 d . . . . .
C4 C 0.2036(2) 0.35323(15) -0.1466(4) 0.0121(3) Uani 1 1 d . . . . .
O5 O 0.10777(13) 0.13647(14) 0.5927(2) 0.0158(3) Uani 1 1 d . . . . .
H5 H 0.193(3) 0.140(2) 0.5570(12) 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2270(2) -0.05616(16) 0.0781(4) 0.0128(4) Uani 1 1 d . . . . .
H5A H 0.186842 0.015725 0.085464 0.015 Uiso 1 1 calc R U . . .
H5AB H 0.182547 -0.104947 0.169696 0.015 Uiso 1 1 calc R U . . .
O6 O -0.00341(16) 0.14928(12) 0.1756(3) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.2582(2) 0.30805(16) 0.1154(4) 0.0128(3) Uani 1 1 d . . . . .
H6A H 0.224468 0.354094 0.226458 0.015 Uiso 1 1 calc R U . . .
H6AB H 0.213801 0.236886 0.113551 0.015 Uiso 1 1 calc R U . . .
O7 O 0.29022(17) 0.37698(13) -0.2565(3) 0.0156(3) Uani 1 1 d . . . . .
O8 O 0.05676(17) 0.36256(14) -0.2365(3) 0.0208(3) Uani 1 1 d . . . . .
H8 H 0.0304(11) 0.382(3) -0.382(6) 0.031 Uiso 1 1 calc R U . . .
O9 O 0.27880(16) -0.11679(12) -0.2819(3) 0.0147(3) Uani 1 1 d . . . . .
O10 O 0.03729(16) -0.09190(12) -0.3103(3) 0.0153(3) Uani 1 1 d . . . . .
O1 O 0.58304(16) 0.02673(10) 0.7079(3) 0.0117(3) Uani 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 O3 1.4760(12) . ?
S1 O2 1.4763(14) . ?
S1 O1 1.4884(14) . ?
S1 O4 1.4888(11) . ?
N1 C2 1.485(2) . ?
C1 O6 1.216(2) . ?
C1 O5 1.313(2) . ?
C1 C2 1.519(2) . ?
N2 C5 1.479(3) . ?
N3 C6 1.477(3) . ?
C3 O9 1.238(2) . ?
C3 O10 1.288(2) . ?
C3 C5 1.518(3) . ?
C4 O7 1.228(2) . ?
C4 O8 1.305(2) . ?
C4 C6 1.511(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
O3 S1 O2 110.67(9) . . ?
O3 S1 O1 109.74(9) . . ?
O2 S1 O1 109.70(7) . . ?
O3 S1 O4 110.29(7) . . ?
O2 S1 O4 108.73(9) . . ?
O1 S1 O4 107.64(9) . . ?
O6 C1 O5 125.12(16) . . ?
O6 C1 C2 121.49(16) . . ?
O5 C1 C2 113.39(15) . . ?
N1 C2 C1 111.76(14) . . ?
O9 C3 O10 125.91(18) . . ?
O9 C3 C5 120.25(16) . . ?
O10 C3 C5 113.83(17) . . ?
O7 C4 O8 125.63(18) . . ?
O7 C4 C6 122.54(17) . . ?
O8 C4 C6 111.83(17) . . ?
N2 C5 C3 110.97(16) . . ?
N3 C6 C4 110.51(16) . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.055


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
