#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 17 _journal_issue 1 _journal_year 2026 _journal_page_first 79 _journal_page_last 88 #============================================================================= ####################################################################### # # 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_cdcl _audit_block_doi 10.5517/ccdc.csd.cc2qq2vd _database_code_depnum_ccdc_archive 'CCDC 2523674' loop_ _audit_author_name _audit_author_address 'Nisha nisha.k' 'Government college kattappana' _audit_update_record ; 2026-01-17 deposited with the CCDC. 2026-03-03 downloaded from the CCDC. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H30 Cd2 Cl2 N8 S2' _chemical_formula_sum 'C30 H30 Cd2 Cl2 N8 S2 ' _chemical_formula_weight 862.48 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' S S 0.1246 0.1234 '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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall -C2yc loop_ _symmetry_equiv_pos_as_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 20.9473(8) _cell_length_b 12.3048(8) _cell_length_c 16.1750(9) _cell_angle_alpha 90.00 _cell_angle_beta 125.339(3) _cell_angle_gamma 90.00 _cell_volume 3401.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9427 _cell_measurement_theta_min 2.884 _cell_measurement_theta_max 28.253 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.684 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1712 _exptl_absorpt_coefficient_mu 1.564 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.462 _exptl_absorpt_correction_T_max 0.535 _exptl_absorpt_process_details 'SADABS (Bruker, 1999)' _exptl_special_details ? _diffrn_ambient_temperature 296(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 'Bruker axs kappa apex2 CCD Diffractometer' _diffrn_measurement_method '\w and \f scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12530 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_av_sigmaI/netI 0.0286 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 28.00 _reflns_number_total 4044 _reflns_number_gt 3498 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2004)' _computing_cell_refinement 'APEX2/SAINT (Bruker, 2004)' _computing_data_reduction 'SAINT/XPREP (Bruker, 2004)' _computing_structure_solution 'SIR92 (Altornare et al., 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0200P)^2^+8.2148P] where P=(Fo^2^+2Fc^2^)/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 4100 _refine_ls_number_parameters 204 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0375 _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0772 _refine_ls_wR_factor_gt 0.0702 _refine_ls_goodness_of_fit_ref 1.161 _refine_ls_restrained_S_all 1.161 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.569382(13) 0.421155(15) 0.222095(16) 0.03496(8) Uani 1 1 d . . . S1 S 0.58356(4) 0.43884(5) 0.39320(5) 0.03467(15) Uani 1 1 d . . . N1 N 0.58243(16) 0.30314(19) 0.12094(19) 0.0388(5) Uani 1 1 d . . . N2 N 0.60117(14) 0.24710(17) 0.29407(17) 0.0324(5) Uani 1 1 d . . . N3 N 0.61037(15) 0.21978(18) 0.38242(18) 0.0354(5) Uani 1 1 d . . . N4 N 0.61207(17) 0.2776(2) 0.51647(19) 0.0411(6) Uani 1 1 d D . . Cl1 Cl 0.62495(7) 0.58292(6) 0.20161(8) 0.0596(2) Uani 1 1 d . . . C1 C 0.5749(2) 0.3333(3) 0.0367(3) 0.0494(8) Uani 1 1 d . . . H1 H 0.5616 0.4050 0.0153 0.059 Uiso 1 1 calc R . . C2 C 0.5859(2) 0.2632(3) -0.0201(3) 0.0564(9) Uani 1 1 d . . . H2 H 0.5796 0.2865 -0.0791 0.068 Uiso 1 1 calc R . . C3 C 0.6063(3) 0.1588(3) 0.0123(3) 0.0638(11) Uani 1 1 d . . . H3 H 0.6150 0.1100 -0.0240 0.077 Uiso 1 1 calc R . . C4 C 0.6139(3) 0.1256(3) 0.0987(3) 0.0570(10) Uani 1 1 d . . . H4 H 0.6276 0.0542 0.1210 0.068 Uiso 1 1 calc R . . C5 C 0.60104(18) 0.1996(2) 0.1522(2) 0.0351(6) Uani 1 1 d . . . C6 C 0.60971(17) 0.1702(2) 0.2472(2) 0.0341(6) Uani 1 1 d . . . C7 C 0.63011(18) 0.0564(2) 0.2843(2) 0.0346(6) Uani 1 1 d . . . C8 C 0.5775(2) -0.0275(3) 0.2352(3) 0.0493(8) Uani 1 1 d . . . H8 H 0.5268 -0.0126 0.1798 0.059 Uiso 1 1 calc R . . C9 C 0.5997(3) -0.1340(3) 0.2676(3) 0.0582(10) Uani 1 1 d . . . H9 H 0.5636 -0.1898 0.2333 0.070 Uiso 1 1 calc R . . C10 C 0.6722(3) -0.1576(3) 0.3473(3) 0.0588(10) Uani 1 1 d . . . H10 H 0.6868 -0.2294 0.3672 0.071 Uiso 1 1 calc R . . C11 C 0.7253(3) -0.0749(3) 0.4000(4) 0.0756(13) Uani 1 1 d . . . H11 H 0.7753 -0.0906 0.4567 0.091 Uiso 1 1 calc R . . C12 C 0.7037(2) 0.0320(3) 0.3679(3) 0.0646(11) Uani 1 1 d . . . H12 H 0.7396 0.0876 0.4035 0.077 Uiso 1 1 calc R . . C13 C 0.60335(16) 0.3004(2) 0.4293(2) 0.0325(5) Uani 1 1 d . . . C14 C 0.6306(2) 0.1701(3) 0.5620(2) 0.0459(7) Uani 1 1 d . . . H14A H 0.6054 0.1159 0.5087 0.055 Uiso 1 1 calc R . . H14B H 0.6099 0.1631 0.6020 0.055 Uiso 1 1 calc R . . C15 C 0.7161(3) 0.1489(4) 0.6277(4) 0.0945(18) Uani 1 1 d . . . H15A H 0.7366 0.1529 0.5879 0.142 Uiso 1 1 calc R . . H15B H 0.7255 0.0777 0.6570 0.142 Uiso 1 1 calc R . . H15C H 0.7414 0.2023 0.6807 0.142 Uiso 1 1 calc R . . H4' H 0.611(2) 0.3323(18) 0.551(2) 0.044(9) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.04658(14) 0.02402(10) 0.04011(13) 0.00217(7) 0.02842(11) 0.00125(8) S1 0.0422(4) 0.0274(3) 0.0335(3) -0.0035(3) 0.0214(3) -0.0006(3) N1 0.0498(15) 0.0331(11) 0.0410(13) 0.0017(10) 0.0307(12) 0.0031(10) N2 0.0400(13) 0.0281(10) 0.0315(11) -0.0010(9) 0.0219(10) 0.0006(9) N3 0.0478(14) 0.0284(10) 0.0349(12) 0.0033(9) 0.0268(11) 0.0052(10) N4 0.0567(16) 0.0377(13) 0.0361(13) 0.0015(10) 0.0310(13) 0.0047(11) Cl1 0.0829(7) 0.0378(4) 0.0640(5) 0.0035(4) 0.0458(5) -0.0156(4) C1 0.063(2) 0.0454(17) 0.0459(17) 0.0074(14) 0.0352(17) 0.0041(15) C2 0.076(3) 0.061(2) 0.0471(19) -0.0013(16) 0.044(2) -0.0050(19) C3 0.107(3) 0.051(2) 0.065(2) -0.0103(18) 0.068(3) -0.003(2) C4 0.098(3) 0.0345(15) 0.064(2) -0.0020(15) 0.062(2) 0.0067(17) C5 0.0427(16) 0.0298(12) 0.0386(14) -0.0034(11) 0.0268(13) -0.0004(11) C6 0.0393(15) 0.0274(12) 0.0365(14) -0.0007(10) 0.0225(13) 0.0025(11) C7 0.0456(16) 0.0258(11) 0.0408(15) -0.0016(11) 0.0298(14) 0.0019(11) C8 0.054(2) 0.0396(16) 0.0483(18) -0.0020(14) 0.0265(17) -0.0062(14) C9 0.087(3) 0.0328(15) 0.063(2) -0.0068(16) 0.048(2) -0.0137(17) C10 0.088(3) 0.0287(15) 0.079(3) 0.0054(16) 0.059(3) 0.0083(16) C11 0.056(2) 0.046(2) 0.102(4) 0.022(2) 0.033(2) 0.0168(17) C12 0.046(2) 0.0377(17) 0.084(3) 0.0048(18) 0.023(2) -0.0005(15) C13 0.0340(14) 0.0297(12) 0.0319(13) 0.0020(10) 0.0180(11) 0.0019(10) C14 0.054(2) 0.0431(16) 0.0436(17) 0.0100(13) 0.0300(16) -0.0016(14) C15 0.057(3) 0.077(3) 0.111(4) 0.050(3) 0.026(3) 0.005(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 Cd1 N1 2.319(2) . ? Cd1 N2 2.343(2) . ? Cd1 Cl1 2.4235(8) . ? Cd1 S1 2.6162(7) . ? Cd1 S1 2.6225(8) 2_655 ? S1 C13 1.770(3) . ? S1 Cd1 2.6225(8) 2_655 ? N1 C1 1.331(4) . ? N1 C5 1.343(4) . ? N2 C6 1.288(3) . ? N2 N3 1.369(3) . ? N3 C13 1.308(3) . ? N4 C13 1.342(4) . ? N4 C14 1.453(4) . ? N4 H4' 0.879(10) . ? C1 C2 1.373(5) . ? C1 H1 0.9300 . ? C2 C3 1.359(5) . ? C2 H2 0.9300 . ? C3 C4 1.373(5) . ? C3 H3 0.9300 . ? C4 C5 1.387(4) . ? C4 H4 0.9300 . ? C5 C6 1.484(4) . ? C6 C7 1.485(4) . ? C7 C12 1.373(5) . ? C7 C8 1.377(4) . ? C8 C9 1.388(5) . ? C8 H8 0.9300 . ? C9 C10 1.337(6) . ? C9 H9 0.9300 . ? C10 C11 1.378(6) . ? C10 H10 0.9300 . ? C11 C12 1.390(5) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C14 C15 1.483(5) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? 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 Cd1 N2 70.28(8) . . ? N1 Cd1 Cl1 98.97(6) . . ? N2 Cd1 Cl1 142.92(6) . . ? N1 Cd1 S1 144.18(6) . . ? N2 Cd1 S1 74.02(6) . . ? Cl1 Cd1 S1 107.86(3) . . ? N1 Cd1 S1 98.30(7) . 2_655 ? N2 Cd1 S1 107.96(6) . 2_655 ? Cl1 Cd1 S1 108.69(3) . 2_655 ? S1 Cd1 S1 95.16(2) . 2_655 ? C13 S1 Cd1 97.53(9) . . ? C13 S1 Cd1 96.39(9) . 2_655 ? Cd1 S1 Cd1 84.05(2) . 2_655 ? C1 N1 C5 119.1(3) . . ? C1 N1 Cd1 123.7(2) . . ? C5 N1 Cd1 117.11(18) . . ? C6 N2 N3 116.8(2) . . ? C6 N2 Cd1 118.39(18) . . ? N3 N2 Cd1 124.83(16) . . ? C13 N3 N2 115.1(2) . . ? C13 N4 C14 123.8(3) . . ? C13 N4 H4' 117(2) . . ? C14 N4 H4' 118(2) . . ? N1 C1 C2 122.9(3) . . ? N1 C1 H1 118.5 . . ? C2 C1 H1 118.5 . . ? C3 C2 C1 118.2(3) . . ? C3 C2 H2 120.9 . . ? C1 C2 H2 120.9 . . ? C2 C3 C4 120.0(3) . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C4 C5 119.3(3) . . ? C3 C4 H4 120.4 . . ? C5 C4 H4 120.4 . . ? N1 C5 C4 120.5(3) . . ? N1 C5 C6 117.2(2) . . ? C4 C5 C6 122.3(3) . . ? N2 C6 C5 117.0(2) . . ? N2 C6 C7 124.0(2) . . ? C5 C6 C7 118.9(2) . . ? C12 C7 C8 118.2(3) . . ? C12 C7 C6 120.1(3) . . ? C8 C7 C6 121.7(3) . . ? C7 C8 C9 120.5(3) . . ? C7 C8 H8 119.7 . . ? C9 C8 H8 119.7 . . ? C10 C9 C8 120.9(3) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 119.7(3) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C10 C11 C12 119.8(4) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C7 C12 C11 120.8(4) . . ? C7 C12 H12 119.6 . . ? C11 C12 H12 119.6 . . ? N3 C13 N4 117.2(2) . . ? N3 C13 S1 128.4(2) . . ? N4 C13 S1 114.3(2) . . ? N4 C14 C15 112.4(3) . . ? N4 C14 H14A 109.1 . . ? C15 C14 H14A 109.1 . . ? N4 C14 H14B 109.1 . . ? C15 C14 H14B 109.1 . . ? H14A C14 H14B 107.8 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 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 N1 Cd1 S1 C13 -6.65(15) . . . . ? N2 Cd1 S1 C13 -2.01(11) . . . . ? Cl1 Cd1 S1 C13 -143.24(10) . . . . ? S1 Cd1 S1 C13 105.22(10) 2_655 . . . ? N1 Cd1 S1 Cd1 -102.35(12) . . . 2_655 ? N2 Cd1 S1 Cd1 -97.70(6) . . . 2_655 ? Cl1 Cd1 S1 Cd1 121.07(3) . . . 2_655 ? S1 Cd1 S1 Cd1 9.53(3) 2_655 . . 2_655 ? N2 Cd1 N1 C1 -178.2(3) . . . . ? Cl1 Cd1 N1 C1 -34.9(3) . . . . ? S1 Cd1 N1 C1 -173.4(2) . . . . ? S1 Cd1 N1 C1 75.7(3) 2_655 . . . ? N2 Cd1 N1 C5 -0.3(2) . . . . ? Cl1 Cd1 N1 C5 143.0(2) . . . . ? S1 Cd1 N1 C5 4.5(3) . . . . ? S1 Cd1 N1 C5 -106.5(2) 2_655 . . . ? N1 Cd1 N2 C6 -0.9(2) . . . . ? Cl1 Cd1 N2 C6 -79.4(2) . . . . ? S1 Cd1 N2 C6 -178.0(2) . . . . ? S1 Cd1 N2 C6 91.6(2) 2_655 . . . ? N1 Cd1 N2 N3 -179.9(2) . . . . ? Cl1 Cd1 N2 N3 101.7(2) . . . . ? S1 Cd1 N2 N3 3.0(2) . . . . ? S1 Cd1 N2 N3 -87.3(2) 2_655 . . . ? C6 N2 N3 C13 178.3(3) . . . . ? Cd1 N2 N3 C13 -2.8(3) . . . . ? C5 N1 C1 C2 -0.5(5) . . . . ? Cd1 N1 C1 C2 177.3(3) . . . . ? N1 C1 C2 C3 -0.8(6) . . . . ? C1 C2 C3 C4 1.2(7) . . . . ? C2 C3 C4 C5 -0.3(7) . . . . ? C1 N1 C5 C4 1.4(5) . . . . ? Cd1 N1 C5 C4 -176.6(3) . . . . ? C1 N1 C5 C6 179.3(3) . . . . ? Cd1 N1 C5 C6 1.3(3) . . . . ? C3 C4 C5 N1 -1.0(6) . . . . ? C3 C4 C5 C6 -178.8(4) . . . . ? N3 N2 C6 C5 -179.1(2) . . . . ? Cd1 N2 C6 C5 1.9(4) . . . . ? N3 N2 C6 C7 -1.2(4) . . . . ? Cd1 N2 C6 C7 179.7(2) . . . . ? N1 C5 C6 N2 -2.2(4) . . . . ? C4 C5 C6 N2 175.7(3) . . . . ? N1 C5 C6 C7 179.9(3) . . . . ? C4 C5 C6 C7 -2.3(5) . . . . ? N2 C6 C7 C12 -70.4(4) . . . . ? C5 C6 C7 C12 107.3(4) . . . . ? N2 C6 C7 C8 111.6(4) . . . . ? C5 C6 C7 C8 -70.6(4) . . . . ? C12 C7 C8 C9 -2.2(5) . . . . ? C6 C7 C8 C9 175.8(3) . . . . ? C7 C8 C9 C10 0.4(5) . . . . ? C8 C9 C10 C11 1.7(6) . . . . ? C9 C10 C11 C12 -1.9(7) . . . . ? C8 C7 C12 C11 2.0(6) . . . . ? C6 C7 C12 C11 -176.0(4) . . . . ? C10 C11 C12 C7 0.0(8) . . . . ? N2 N3 C13 N4 -179.9(3) . . . . ? N2 N3 C13 S1 0.1(4) . . . . ? C14 N4 C13 N3 1.7(4) . . . . ? C14 N4 C13 S1 -178.3(2) . . . . ? Cd1 S1 C13 N3 2.0(3) . . . . ? Cd1 S1 C13 N3 86.8(3) 2_655 . . . ? Cd1 S1 C13 N4 -178.1(2) . . . . ? Cd1 S1 C13 N4 -93.3(2) 2_655 . . . ? C13 N4 C14 C15 86.4(4) . . . . ? 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 N4 H4' Cl1 0.879(10) 2.513(17) 3.324(3) 154(3) 6_566 _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.916 _refine_diff_density_min -0.796 _refine_diff_density_rms 0.087