#------------------------------------------------------------------------------ #$Date: 2008-03-30 13:21:05 +0300 (Sun, 30 Mar 2008) $ #$Revision: 321 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2015382.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2015382 loop_ _publ_author_name ' Rahul Banerjee' 'Binoy K. Saha' 'Gautam R. Desiraju' _publ_section_title ; Solid-state architecture of saccharin salts of some diamines ; _journal_coeditor_code SF3006 _journal_issue 6 _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first o346 _journal_page_last o349 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'H5 N2 +, C7 H4 N O3 S -' _chemical_formula_moiety 'H5 N2 +, C7 H4 N O3 S -' _chemical_formula_sum 'C7 H9 N3 O3 S' _chemical_formula_weight 215.23 _chemical_name_common 'saccharin, hydrazine' _chemical_name_systematic ; hydrazinium saccharinate ; _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P-1 ' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 70.095(3) _cell_angle_beta 87.137(4) _cell_angle_gamma 78.855(4) _cell_formula_units_Z 6 _cell_length_a 7.8647(18) _cell_length_b 11.776(3) _cell_length_c 15.904(4) _cell_measurement_reflns_used 1508 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.89 _cell_measurement_theta_min 2.66 _cell_volume 1358.7(6) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1997)' _computing_data_reduction 'SAINT (Bruker, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker SMART CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0520 _diffrn_reflns_av_sigmaI/netI 0.0825 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 10154 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.87 _exptl_absorpt_coefficient_mu 0.342 _exptl_absorpt_correction_T_max 0.910 _exptl_absorpt_correction_T_min 0.888 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Siemens, 1996)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.578 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 672 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.28 _refine_diff_density_max 0.401 _refine_diff_density_min -0.363 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 439 _refine_ls_number_reflns 4779 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.996 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0523 _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/[\s^2^(Fo^2^)+(0.0524P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1062 _refine_ls_wR_factor_ref 0.1183 _reflns_number_gt 3386 _reflns_number_total 4779 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sf3006.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy S S1 0.43721(11) 0.51577(7) 0.37136(6) 0.0141(2) Uani d . 1 O O1 0.5183(3) 0.1926(2) 0.38993(15) 0.0171(6) Uani d . 1 O O2 0.2960(3) 0.5642(2) 0.41817(15) 0.0167(6) Uani d . 1 O O3 0.5790(3) 0.5812(2) 0.35422(16) 0.0178(6) Uani d . 1 N N1 0.5010(4) 0.3699(2) 0.42089(19) 0.0161(7) Uani d . 1 C C1 0.4787(4) 0.3064(3) 0.3674(2) 0.0149(8) Uani d . 1 C C2 0.3953(4) 0.3856(3) 0.2788(2) 0.0138(8) Uani d . 1 C C3 0.3476(4) 0.3507(3) 0.2105(2) 0.0184(8) Uani d . 1 H H3 0.3728 0.2669 0.2141 0.022 Uiso calc R 1 C C4 0.2616(5) 0.4410(3) 0.1360(2) 0.0202(8) Uani d . 1 H H4 0.2271 0.4183 0.0885 0.024 Uiso calc R 1 C C5 0.2251(5) 0.5641(3) 0.1300(2) 0.0193(8) Uani d . 1 H H5 0.1652 0.6242 0.0788 0.023 Uiso calc R 1 C C6 0.2757(4) 0.5994(3) 0.1984(2) 0.0167(8) Uani d . 1 H H6 0.2523 0.6830 0.1951 0.020 Uiso calc R 1 C C7 0.3616(4) 0.5079(3) 0.2714(2) 0.0140(8) Uani d . 1 S S2 1.01651(11) 0.15255(7) 0.33852(6) 0.0162(2) Uani d . 1 O O4 0.9872(3) 0.4238(2) 0.40252(16) 0.0208(6) Uani d . 1 O O5 1.1805(3) 0.1060(2) 0.30606(16) 0.0205(6) Uani d . 1 O O6 0.9140(3) 0.0580(2) 0.37705(17) 0.0236(6) Uani d . 1 N N2 1.0392(4) 0.2241(2) 0.40554(19) 0.0192(7) Uani d . 1 C C8 0.9780(4) 0.3469(3) 0.3665(2) 0.0164(8) Uani d . 1 C C9 0.8977(4) 0.3809(3) 0.2766(2) 0.0137(8) Uani d . 1 C C10 0.8223(4) 0.4959(3) 0.2191(2) 0.0168(8) Uani d . 1 H H10 0.8170 0.5674 0.2349 0.020 Uiso calc R 1 C C11 0.7549(5) 0.5037(3) 0.1380(2) 0.0212(9) Uani d . 1 H H11 0.7043 0.5819 0.0974 0.025 Uiso calc R 1 C C12 0.7600(5) 0.3997(3) 0.1152(2) 0.0216(9) Uani d . 1 H H12 0.7099 0.4075 0.0599 0.026 Uiso calc R 1 C C13 0.8364(5) 0.2847(3) 0.1712(2) 0.0220(9) Uani d . 1 H H13 0.8428 0.2134 0.1551 0.026 Uiso calc R 1 C C14 0.9030(4) 0.2782(3) 0.2518(2) 0.0155(8) Uani d . 1 S S3 0.82108(11) 0.91636(8) 0.15239(6) 0.0156(2) Uani d . 1 O O7 0.3872(3) 0.8515(2) 0.21589(16) 0.0184(6) Uani d . 1 O O8 0.9742(3) 0.8300(2) 0.19372(16) 0.0223(6) Uani d . 1 O O9 0.8415(3) 1.0427(2) 0.11867(16) 0.0211(6) Uani d . 1 N N3 0.6570(4) 0.8982(2) 0.21801(18) 0.0151(7) Uani d . 1 C C15 0.5282(5) 0.8675(3) 0.1812(2) 0.0148(8) Uani d . 1 C C16 0.5749(4) 0.8540(3) 0.0920(2) 0.0132(8) Uani d . 1 C C17 0.4753(5) 0.8281(3) 0.0343(2) 0.0163(8) Uani d . 1 H H17 0.3610 0.8142 0.0495 0.020 Uiso calc R 1 C C18 0.5460(5) 0.8229(3) -0.0464(2) 0.0179(8) Uani d . 1 H H18 0.4795 0.8040 -0.0864 0.021 Uiso calc R 1 C C19 0.7121(5) 0.8449(3) -0.0697(2) 0.0211(9) Uani d . 1 H H19 0.7574 0.8413 -0.1254 0.025 Uiso calc R 1 C C20 0.8126(4) 0.8722(3) -0.0126(2) 0.0155(8) Uani d . 1 H H20 0.9265 0.8872 -0.0278 0.019 Uiso calc R 1 C C21 0.7397(4) 0.8765(3) 0.0674(2) 0.0127(8) Uani d . 1 N N4 0.2596(4) 0.8238(3) 0.4320(2) 0.0178(7) Uani d D 1 H H4A 0.306(4) 0.7463(19) 0.455(2) 0.027(11) Uiso d D 1 H H4B 0.183(4) 0.836(4) 0.472(2) 0.040(13) Uiso d D 1 N N5 0.1543(4) 0.8380(3) 0.3556(2) 0.0149(7) Uani d D 1 H H5A 0.086(4) 0.911(2) 0.343(2) 0.017(10) Uiso d D 1 H H5B 0.085(4) 0.783(3) 0.365(2) 0.023(11) Uiso d D 1 H H5C 0.223(4) 0.839(3) 0.3088(17) 0.020(10) Uiso d D 1 N N6 0.8035(4) 0.6511(3) 0.4494(2) 0.0166(7) Uani d D 1 H H6A 0.738(4) 0.721(2) 0.452(2) 0.031(11) Uiso d D 1 H H6B 0.732(4) 0.606(3) 0.442(3) 0.046(14) Uiso d D 1 H H6C 0.872(4) 0.620(3) 0.4985(17) 0.024(11) Uiso d D 1 N N7 0.9106(4) 0.6846(3) 0.3721(2) 0.0168(7) Uani d D 1 H H7A 0.838(4) 0.723(3) 0.3252(19) 0.032(12) Uiso d D 1 H H7B 0.946(4) 0.619(2) 0.358(2) 0.027(11) Uiso d D 1 N N8 0.5255(4) 0.9718(3) 0.3678(2) 0.0156(7) Uani d D 1 H H8A 0.514(5) 1.049(2) 0.366(3) 0.035(12) Uiso d D 1 H H8B 0.431(3) 0.939(3) 0.383(2) 0.014(10) Uiso d D 1 H H8C 0.557(5) 0.962(3) 0.3149(16) 0.031(12) Uiso d D 1 N N9 0.6507(4) 0.8980(3) 0.4386(2) 0.0181(7) Uani d D 1 H H9A 0.723(4) 0.946(3) 0.439(2) 0.025(11) Uiso d D 1 H H9B 0.604(5) 0.891(4) 0.4906(17) 0.039(14) Uiso d D 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0158(5) 0.0123(4) 0.0148(5) -0.0031(4) 0.0001(4) -0.0050(4) O1 0.0202(14) 0.0110(13) 0.0189(14) -0.0012(10) 0.0022(11) -0.0047(11) O2 0.0187(13) 0.0147(12) 0.0185(14) -0.0030(10) 0.0048(11) -0.0086(11) O3 0.0163(13) 0.0188(13) 0.0202(14) -0.0085(11) 0.0010(11) -0.0061(11) N1 0.0176(16) 0.0135(15) 0.0165(17) -0.0029(13) 0.0015(13) -0.0046(13) C1 0.0124(19) 0.0159(19) 0.018(2) -0.0041(15) 0.0065(16) -0.0073(16) C2 0.0123(18) 0.0146(18) 0.017(2) -0.0072(15) 0.0056(15) -0.0062(15) C3 0.018(2) 0.0164(19) 0.023(2) -0.0072(16) 0.0013(17) -0.0080(17) C4 0.027(2) 0.023(2) 0.015(2) -0.0118(17) 0.0030(17) -0.0093(17) C5 0.020(2) 0.023(2) 0.013(2) -0.0033(16) -0.0025(16) -0.0026(16) C6 0.0133(19) 0.0140(18) 0.022(2) -0.0017(15) 0.0019(16) -0.0056(16) C7 0.0095(18) 0.0185(19) 0.016(2) -0.0068(15) 0.0044(15) -0.0063(16) S2 0.0161(5) 0.0114(5) 0.0198(5) -0.0017(4) 0.0005(4) -0.0040(4) O4 0.0275(15) 0.0163(13) 0.0210(15) -0.0019(11) -0.0048(12) -0.0099(12) O5 0.0167(14) 0.0161(13) 0.0255(15) 0.0012(11) 0.0030(12) -0.0058(11) O6 0.0226(15) 0.0144(13) 0.0314(16) -0.0065(11) 0.0047(12) -0.0037(12) N2 0.0212(17) 0.0138(16) 0.0186(17) -0.0004(13) -0.0028(14) -0.0015(13) C8 0.0129(19) 0.0190(19) 0.018(2) -0.0050(15) 0.0054(16) -0.0063(16) C9 0.0115(18) 0.0149(18) 0.015(2) -0.0031(15) 0.0020(15) -0.0051(15) C10 0.0168(19) 0.0123(18) 0.020(2) -0.0006(15) 0.0032(16) -0.0053(16) C11 0.023(2) 0.0169(19) 0.015(2) 0.0032(16) 0.0007(17) 0.0018(16) C12 0.023(2) 0.025(2) 0.015(2) 0.0010(17) -0.0027(17) -0.0071(17) C13 0.022(2) 0.022(2) 0.027(2) -0.0046(17) 0.0000(18) -0.0151(18) C14 0.0101(18) 0.0155(18) 0.020(2) -0.0027(15) 0.0002(16) -0.0047(16) S3 0.0146(5) 0.0178(5) 0.0152(5) -0.0035(4) 0.0015(4) -0.0065(4) O7 0.0135(14) 0.0213(14) 0.0201(14) -0.0052(11) 0.0055(11) -0.0062(11) O8 0.0158(14) 0.0278(15) 0.0211(14) -0.0007(11) 0.0006(11) -0.0071(12) O9 0.0209(14) 0.0191(14) 0.0260(15) -0.0087(11) 0.0053(12) -0.0088(12) N3 0.0141(16) 0.0189(16) 0.0136(16) -0.0035(13) 0.0037(13) -0.0076(13) C15 0.018(2) 0.0064(17) 0.016(2) 0.0003(15) 0.0024(16) -0.0010(15) C16 0.0173(19) 0.0053(16) 0.0144(19) 0.0004(14) 0.0025(15) -0.0017(14) C17 0.0170(19) 0.0113(18) 0.019(2) -0.0032(15) -0.0008(16) -0.0032(16) C18 0.025(2) 0.0136(18) 0.015(2) -0.0013(16) -0.0036(17) -0.0049(16) C19 0.025(2) 0.022(2) 0.017(2) -0.0015(17) 0.0054(17) -0.0088(17) C20 0.0146(19) 0.0140(18) 0.017(2) -0.0021(15) 0.0041(16) -0.0052(16) C21 0.0166(19) 0.0108(17) 0.0112(19) -0.0056(14) 0.0011(15) -0.0028(15) N4 0.0210(18) 0.0148(17) 0.0146(18) -0.0003(14) -0.0007(15) -0.0027(14) N5 0.0142(17) 0.0143(17) 0.0162(18) -0.0040(14) 0.0027(14) -0.0047(14) N6 0.0161(18) 0.0188(18) 0.0136(18) -0.0032(15) 0.0009(14) -0.0041(15) N7 0.0182(18) 0.0155(17) 0.0159(18) -0.0037(14) 0.0057(14) -0.0049(14) N8 0.0167(18) 0.0127(17) 0.0179(19) -0.0020(14) 0.0005(15) -0.0060(14) N9 0.0196(18) 0.0174(17) 0.0182(19) -0.0056(14) -0.0003(15) -0.0058(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 O3 1.439(2) S1 O2 1.441(2) S1 N1 1.615(3) S1 C7 1.762(3) O1 C1 1.243(4) N1 C1 1.347(4) C1 C2 1.499(5) C2 C3 1.376(5) C2 C7 1.377(4) C3 C4 1.391(5) C3 H3 0.9500 C4 C5 1.393(5) C4 H4 0.9500 C5 C6 1.388(5) C5 H5 0.9500 C6 C7 1.383(5) C6 H6 0.9500 S2 O5 1.444(2) S2 O6 1.448(2) S2 N2 1.602(3) S2 C14 1.764(3) O4 C8 1.239(4) N2 C8 1.364(4) C8 C9 1.486(5) C9 C10 1.386(4) C9 C14 1.388(4) C10 C11 1.386(5) C10 H10 0.9500 C11 C12 1.385(5) C11 H11 0.9500 C12 C13 1.380(5) C12 H12 0.9500 C13 C14 1.381(5) C13 H13 0.9500 S3 O9 1.437(2) S3 O8 1.437(2) S3 N3 1.619(3) S3 C21 1.758(3) O7 C15 1.232(4) N3 C15 1.358(4) C15 C16 1.501(5) C16 C17 1.379(4) C16 C21 1.384(5) C17 C18 1.390(5) C17 H17 0.9500 C18 C19 1.388(5) C18 H18 0.9500 C19 C20 1.385(5) C19 H19 0.9500 C20 C21 1.382(5) C20 H20 0.9500 N4 N5 1.449(4) N4 H4A 0.870(18) N4 H4B 0.88(4) N5 H5A 0.886(18) N5 H5B 0.894(18) N5 H5C 0.894(18) N6 N7 1.440(4) N6 H6A 0.892(18) N6 H6B 0.878(19) N6 H6C 0.897(18) N7 H7A 0.894(18) N7 H7B 0.870(18) N8 N9 1.451(4) N8 H8A 0.888(18) N8 H8B 0.887(18) N8 H8C 0.903(18) N9 H9A 0.882(18) N9 H9B 0.871(19) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O3 S1 O2 114.07(14) O3 S1 N1 112.04(15) O2 S1 N1 111.00(14) O3 S1 C7 110.76(15) O2 S1 C7 110.47(15) N1 S1 C7 97.28(15) C1 N1 S1 111.0(2) O1 C1 N1 123.5(3) O1 C1 C2 122.8(3) N1 C1 C2 113.6(3) C3 C2 C7 120.0(3) C3 C2 C1 128.8(3) C7 C2 C1 111.1(3) C2 C3 C4 118.4(3) C2 C3 H3 120.8 C4 C3 H3 120.8 C3 C4 C5 121.1(3) C3 C4 H4 119.4 C5 C4 H4 119.4 C6 C5 C4 120.4(3) C6 C5 H5 119.8 C4 C5 H5 119.8 C7 C6 C5 117.3(3) C7 C6 H6 121.3 C5 C6 H6 121.3 C2 C7 C6 122.7(3) C2 C7 S1 106.8(2) C6 C7 S1 130.4(3) O5 S2 O6 112.37(14) O5 S2 N2 112.20(15) O6 S2 N2 111.86(16) O5 S2 C14 109.65(15) O6 S2 C14 111.87(15) N2 S2 C14 98.06(15) C8 N2 S2 110.3(2) O4 C8 N2 123.4(3) O4 C8 C9 122.6(3) N2 C8 C9 113.9(3) C10 C9 C14 119.5(3) C10 C9 C8 129.1(3) C14 C9 C8 111.3(3) C9 C10 C11 118.2(3) C9 C10 H10 120.9 C11 C10 H10 120.9 C12 C11 C10 121.2(3) C12 C11 H11 119.4 C10 C11 H11 119.4 C13 C12 C11 121.3(3) C13 C12 H12 119.4 C11 C12 H12 119.4 C14 C13 C12 116.9(3) C14 C13 H13 121.6 C12 C13 H13 121.6 C13 C14 C9 122.9(3) C13 C14 S2 131.0(3) C9 C14 S2 106.1(3) O9 S3 O8 114.76(14) O9 S3 N3 111.49(14) O8 S3 N3 111.03(15) O9 S3 C21 110.05(15) O8 S3 C21 110.99(15) N3 S3 C21 97.18(15) C15 N3 S3 111.5(2) O7 C15 N3 124.9(3) O7 C15 C16 122.3(3) N3 C15 C16 112.8(3) C17 C16 C21 119.5(3) C17 C16 C15 128.9(3) C21 C16 C15 111.5(3) C16 C17 C18 118.5(3) C16 C17 H17 120.7 C18 C17 H17 120.7 C19 C18 C17 121.1(3) C19 C18 H18 119.4 C17 C18 H18 119.4 C20 C19 C18 120.8(3) C20 C19 H19 119.6 C18 C19 H19 119.6 C21 C20 C19 117.0(3) C21 C20 H20 121.5 C19 C20 H20 121.5 C20 C21 C16 123.0(3) C20 C21 S3 130.0(3) C16 C21 S3 107.0(2) N5 N4 H4A 107(2) N5 N4 H4B 104(3) H4A N4 H4B 104(3) N4 N5 H5A 106(2) N4 N5 H5B 115(2) H5A N5 H5B 106(3) N4 N5 H5C 109(2) H5A N5 H5C 108(3) H5B N5 H5C 112(3) N7 N6 H6A 107(2) N7 N6 H6B 110(3) H6A N6 H6B 107(4) N7 N6 H6C 109(2) H6A N6 H6C 107(3) H6B N6 H6C 117(4) N6 N7 H7A 106(2) N6 N7 H7B 107(2) H7A N7 H7B 95(3) N9 N8 H8A 107(3) N9 N8 H8B 105(2) H8A N8 H8B 115(3) N9 N8 H8C 112(2) H8A N8 H8C 113(3) H8B N8 H8C 105(3) N8 N9 H9A 105(2) N8 N9 H9B 110(3) H9A N9 H9B 99(3) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N4 H4A O2 1 0.870(18) 2.42(3) 3.097(4) 135(3) N4 H4A N1 2_666 0.870(18) 2.40(3) 3.061(4) 133(3) N4 H4B N2 2_666 0.88(4) 2.56(2) 3.381(4) 155(3) N5 H5A O6 1_465 0.886(18) 2.19(2) 3.008(4) 154(3) N5 H5C O7 1 0.894(18) 1.900(19) 2.789(4) 172(3) N6 H6B O3 1 0.878(19) 2.02(3) 2.787(4) 145(4) N6 H6C O4 2_766 0.897(18) 1.84(2) 2.728(4) 172(3) N7 H7A N3 1 0.894(18) 2.43(2) 3.265(4) 156(3) N7 H7B O4 1 0.870(18) 2.12(3) 2.886(4) 146(3) N8 H8A O1 1_565 0.888(18) 1.86(2) 2.730(4) 166(4) N8 H8C N3 1 0.903(18) 2.00(2) 2.882(4) 165(3) N9 H9A O6 1_565 0.882(18) 2.17(2) 2.975(4) 152(3) N9 H9B O1 2_666 0.871(19) 2.10(2) 2.924(4) 157(4)