# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2084997'
loop_
_audit_author_name
_audit_author_address
'Vincent M Lynch'
;University of Texas
United States of America
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 N3 O2 S, Pd, Cl, H2 O, C3 H7 N O'
_chemical_formula_sum            'C14 H17 Cl N4 O4 Pd S'
_chemical_formula_weight         479.22

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.3080(19)
_cell_length_b                   9.042(2)
_cell_length_c                   13.221(3)
_cell_angle_alpha                88.662(6)
_cell_angle_beta                 82.640(5)
_cell_angle_gamma                86.314(6)
_cell_volume                     864.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4541
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.3

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.376
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_T_max  0.7983
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   
;
SADABS.  G. M. Sheldrick.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus selaed tube'
_diffrn_measurement_device_type  
'Nonius Kappa CCD with a Bruker Apex II detector'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11272
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.760
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4261
_reflns_number_gt                3808
_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       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

Sheldrick, G. M. (2015).  SHELXT.  Acta Cryst. A71, 3-8.

;
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'





_refine_special_details          
;
A molecule of DMF was disordered over two positions.  Each component was refined to an 
occupancy of 1/2.  The geometry of the two components was restrained to be 
equivalent throughout the refinement process.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+0.2110P] 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         4261
_refine_ls_number_parameters     291
_refine_ls_number_restraints     338
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.995
_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
Pd1 Pd 0.29708(2) 0.53805(2) 0.39108(2) 0.00941(6) Uani 1 1 d . U . . .
Cl1 Cl 0.44686(8) 0.40253(6) 0.25465(4) 0.01531(12) Uani 1 1 d . U . . .
O1 O 0.3068(2) 0.35288(17) 0.48569(12) 0.0126(3) Uani 1 1 d . U . . .
O2 O 0.1472(3) 0.34223(18) 0.79420(13) 0.0191(4) Uani 1 1 d . U . . .
N1 N 0.1706(3) 0.6672(2) 0.50137(15) 0.0115(4) Uani 1 1 d . U . . .
N2 N 0.1175(3) 0.8142(2) 0.48202(15) 0.0143(4) Uani 1 1 d . U . . .
C1 C 0.2512(3) 0.3518(2) 0.57944(17) 0.0110(4) Uani 1 1 d . U . . .
C2 C 0.1690(3) 0.4795(2) 0.63708(18) 0.0115(4) Uani 1 1 d . U . . .
C3 C 0.1236(3) 0.4646(3) 0.73973(18) 0.0153(5) Uani 1 1 d . U . . .
H3 H 0.070104 0.549958 0.775412 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2180(4) 0.2140(3) 0.74353(19) 0.0174(5) Uani 1 1 d . U . . .
C5 C 0.2358(4) 0.0883(3) 0.8038(2) 0.0248(6) Uani 1 1 d . U . . .
H5 H 0.198429 0.090501 0.875318 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3099(4) -0.0410(3) 0.7566(2) 0.0254(6) Uani 1 1 d . U . . .
H6 H 0.325696 -0.128665 0.796348 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3615(4) -0.0444(3) 0.65140(19) 0.0187(5) Uani 1 1 d . U . . .
H7 H 0.412388 -0.134008 0.620208 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3393(3) 0.0812(2) 0.59261(19) 0.0155(5) Uani 1 1 d . U . . .
H8 H 0.372073 0.077585 0.520779 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2680(3) 0.2150(3) 0.63868(18) 0.0135(5) Uani 1 1 d . U . . .
C10 C 0.1313(3) 0.6254(3) 0.59536(18) 0.0126(5) Uani 1 1 d . U . . .
H10 H 0.071908 0.697775 0.641425 0.015 Uiso 1 1 calc R U . . .
C11 C 0.1648(3) 0.8566(3) 0.38712(18) 0.0141(5) Uani 1 1 d . U . . .
N3 N 0.1248(3) 0.9977(2) 0.36190(18) 0.0192(5) Uani 1 1 d . U . . .
S1 S 0.27807(8) 0.73952(6) 0.29196(4) 0.01393(13) Uani 1 1 d . U . . .
O3 O 0.1163(3) 1.2268(3) 0.18657(18) 0.0281(5) Uani 1 1 d . U . . .
O4 O 0.1807(6) 0.9999(5) 0.0543(3) 0.0210(10) Uani 0.5 1 d D U P A 1
N4 N 0.3455(7) 0.7796(5) 0.0250(4) 0.0174(12) Uani 0.5 1 d D U P A 1
C13 C 0.2008(8) 0.7085(7) -0.0135(5) 0.0302(14) Uani 0.5 1 d D U P A 1
H13A H 0.154844 0.632073 0.035378 0.045 Uiso 0.5 1 calc R U P A 1
H13B H 0.248214 0.662555 -0.078799 0.045 Uiso 0.5 1 calc R U P A 1
H13C H 0.099767 0.781886 -0.023363 0.045 Uiso 0.5 1 calc R U P A 1
C14 C 0.5186(10) 0.6953(11) 0.0308(8) 0.0241(19) Uani 0.5 1 d D U P A 1
H14A H 0.606767 0.758779 0.055393 0.036 Uiso 0.5 1 calc R U P A 1
H14B H 0.568439 0.658924 -0.037105 0.036 Uiso 0.5 1 calc R U P A 1
H14C H 0.498105 0.611039 0.077899 0.036 Uiso 0.5 1 calc R U P A 1
C15 C 0.3229(7) 0.9203(6) 0.0561(3) 0.0188(12) Uani 0.5 1 d D U P A 1
H15 H 0.424071 0.961461 0.081500 0.023 Uiso 0.5 1 calc R U P A 1
O4A O 0.2756(7) 0.9916(5) 0.0555(3) 0.0258(11) Uani 0.5 1 d D U P B 2
N4A N 0.2826(7) 0.7453(5) 0.0238(3) 0.0167(12) Uani 0.5 1 d D U P B 2
C13A C 0.4777(9) 0.7172(11) 0.0312(9) 0.0219(18) Uani 0.5 1 d D U P B 2
H13D H 0.540088 0.676903 -0.033297 0.033 Uiso 0.5 1 calc R U P B 2
H13E H 0.493902 0.645588 0.086602 0.033 Uiso 0.5 1 calc R U P B 2
H13F H 0.531234 0.810031 0.045188 0.033 Uiso 0.5 1 calc R U P B 2
C14A C 0.1823(7) 0.6195(6) 0.0027(4) 0.0244(12) Uani 0.5 1 d D U P B 2
H14D H 0.179288 0.549204 0.060410 0.037 Uiso 0.5 1 calc R U P B 2
H14E H 0.243925 0.570772 -0.059030 0.037 Uiso 0.5 1 calc R U P B 2
H14F H 0.055718 0.652991 -0.007475 0.037 Uiso 0.5 1 calc R U P B 2
C15A C 0.2005(7) 0.8791(5) 0.0370(3) 0.0193(10) Uani 0.5 1 d D U P B 2
H15A H 0.071908 0.889459 0.031755 0.023 Uiso 0.5 1 calc R U P B 2
H3C H 0.138(5) 1.171(4) 0.152(3) 0.032(11) Uiso 1 1 d . . . . .
H3D H 0.208(5) 1.256(4) 0.201(3) 0.040(11) Uiso 1 1 d . . . . .
H3A H 0.138(4) 1.032(3) 0.302(2) 0.017(7) Uiso 1 1 d . . . . .
H3B H 0.060(5) 1.058(4) 0.404(3) 0.047(10) 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
Pd1 N1 1.9848(19) . ?
Pd1 O1 2.0695(16) . ?
Pd1 S1 2.2266(7) . ?
Pd1 Cl1 2.3191(7) . ?
O1 C1 1.254(3) . ?
O2 C3 1.320(3) . ?
O2 C4 1.390(3) . ?
N1 C10 1.292(3) . ?
N1 N2 1.388(3) . ?
N2 C11 1.313(3) . ?
C1 C2 1.452(3) . ?
C1 C9 1.455(3) . ?
C2 C3 1.361(3) . ?
C2 C10 1.442(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 C9 1.388(3) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(3) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C11 N3 1.335(3) . ?
C11 S1 1.753(2) . ?
N3 H3A 0.84(3) . ?
N3 H3B 0.87(3) . ?
O3 H3C 0.69(3) . ?
O3 H3D 0.78(4) . ?
O4 C15 1.227(5) . ?
N4 C15 1.340(6) . ?
N4 C13 1.425(6) . ?
N4 C14 1.444(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
O4A C15A 1.230(6) . ?
N4A C15A 1.321(5) . ?
N4A C14A 1.443(6) . ?
N4A C13A 1.447(6) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15A 0.9500 . ?

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
N1 Pd1 O1 93.49(7) . . ?
N1 Pd1 S1 85.05(6) . . ?
O1 Pd1 S1 178.21(5) . . ?
N1 Pd1 Cl1 175.81(6) . . ?
O1 Pd1 Cl1 90.67(5) . . ?
S1 Pd1 Cl1 90.80(3) . . ?
C1 O1 Pd1 124.76(14) . . ?
C3 O2 C4 118.32(19) . . ?
C10 N1 N2 114.22(19) . . ?
C10 N1 Pd1 124.60(16) . . ?
N2 N1 Pd1 121.18(15) . . ?
C11 N2 N1 113.47(19) . . ?
O1 C1 C2 125.0(2) . . ?
O1 C1 C9 119.9(2) . . ?
C2 C1 C9 115.1(2) . . ?
C3 C2 C10 115.4(2) . . ?
C3 C2 C1 118.9(2) . . ?
C10 C2 C1 125.7(2) . . ?
O2 C3 C2 125.9(2) . . ?
O2 C3 H3 117.0 . . ?
C2 C3 H3 117.0 . . ?
C5 C4 O2 116.0(2) . . ?
C5 C4 C9 123.0(2) . . ?
O2 C4 C9 121.0(2) . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 117.9(2) . . ?
C4 C9 C1 120.5(2) . . ?
C8 C9 C1 121.5(2) . . ?
N1 C10 C2 126.3(2) . . ?
N1 C10 H10 116.8 . . ?
C2 C10 H10 116.8 . . ?
N2 C11 N3 117.9(2) . . ?
N2 C11 S1 123.99(18) . . ?
N3 C11 S1 118.14(19) . . ?
C11 N3 H3A 124.5(19) . . ?
C11 N3 H3B 122(2) . . ?
H3A N3 H3B 112(3) . . ?
C11 S1 Pd1 96.28(8) . . ?
H3C O3 H3D 109(4) . . ?
C15 N4 C13 121.5(5) . . ?
C15 N4 C14 120.3(6) . . ?
C13 N4 C14 118.2(6) . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 N4 124.7(5) . . ?
O4 C15 H15 117.6 . . ?
N4 C15 H15 117.6 . . ?
C15A N4A C14A 121.9(5) . . ?
C15A N4A C13A 121.5(6) . . ?
C14A N4A C13A 116.6(5) . . ?
N4A C13A H13D 109.5 . . ?
N4A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
N4A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N4A C14A H14D 109.5 . . ?
N4A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
N4A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O4A C15A N4A 125.9(5) . . ?
O4A C15A H15A 117.1 . . ?
N4A C15A H15A 117.1 . . ?

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
C10 N1 N2 C11 177.5(2) . . . . ?
Pd1 N1 N2 C11 -2.2(3) . . . . ?
Pd1 O1 C1 C2 0.7(3) . . . . ?
Pd1 O1 C1 C9 -178.96(15) . . . . ?
O1 C1 C2 C3 -176.5(2) . . . . ?
C9 C1 C2 C3 3.2(3) . . . . ?
O1 C1 C2 C10 2.7(4) . . . . ?
C9 C1 C2 C10 -177.6(2) . . . . ?
C4 O2 C3 C2 -2.6(4) . . . . ?
C10 C2 C3 O2 -179.3(2) . . . . ?
C1 C2 C3 O2 0.0(4) . . . . ?
C3 O2 C4 C5 -178.5(2) . . . . ?
C3 O2 C4 C9 1.9(4) . . . . ?
O2 C4 C5 C6 -178.5(2) . . . . ?
C9 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C5 C4 C9 C8 0.2(4) . . . . ?
O2 C4 C9 C8 179.8(2) . . . . ?
C5 C4 C9 C1 -178.2(2) . . . . ?
O2 C4 C9 C1 1.4(4) . . . . ?
C7 C8 C9 C4 -1.5(4) . . . . ?
C7 C8 C9 C1 176.9(2) . . . . ?
O1 C1 C9 C4 175.9(2) . . . . ?
C2 C1 C9 C4 -3.8(3) . . . . ?
O1 C1 C9 C8 -2.5(3) . . . . ?
C2 C1 C9 C8 177.8(2) . . . . ?
N2 N1 C10 C2 179.6(2) . . . . ?
Pd1 N1 C10 C2 -0.8(3) . . . . ?
C3 C2 C10 N1 176.5(2) . . . . ?
C1 C2 C10 N1 -2.7(4) . . . . ?
N1 N2 C11 N3 -177.9(2) . . . . ?
N1 N2 C11 S1 1.8(3) . . . . ?
N2 C11 S1 Pd1 -0.7(2) . . . . ?
N3 C11 S1 Pd1 179.04(19) . . . . ?
C13 N4 C15 O4 -0.5(2) . . . . ?
C14 N4 C15 O4 -179.76(14) . . . . ?
C14A N4A C15A O4A 179.72(14) . . . . ?
C13A N4A C15A O4A 0.6(2) . . . . ?

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
O3 H3C O4 0.69(3) 2.02(3) 2.706(5) 175(4) .
O3 H3C O4A 0.69(3) 2.19(3) 2.867(5) 166(4) .
O3 H3D Cl1 0.78(4) 2.44(4) 3.208(3) 166(3) 1_565
N3 H3A O3 0.84(3) 2.31(3) 3.076(3) 151(2) .
N3 H3B N2 0.87(3) 2.16(4) 3.021(3) 173(3) 2_576

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.103

