#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/49/2104929.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_2104929 loop_ _publ_author_name 'Siegler, Maxime A.' 'Parkin, Sean' 'Angel, Ross J.' 'Brock, Carolyn Pratt' _publ_section_title ; Detailed study of the phase transition in [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·H~2~O and analysis in terms of mean-field theory ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 130 _journal_page_last 143 _journal_paper_doi 10.1107/S010876811100526X _journal_volume 67 _journal_year 2011 _chemical_formula_moiety 'C10 H20 O5, H12 Ni O6 2+, 2(N O3 1-), H2 O' _chemical_formula_sum 'C10 H34 N2 Ni O18' _chemical_formula_weight 529.10 _chemical_name_systematic 'hexaaquanickel(II) nitrate (15-crown-5) monohydrate' _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90. _cell_angle_beta 106.07(1) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 8.141(2) _cell_length_b 16.687(4) _cell_length_c 8.930(2) _cell_measurement_reflns_used 2781 _cell_measurement_temperature 233(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.00 _cell_volume 1165.7(5) _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 2006)' _computing_data_collection 'COLLECT (Nonius, 2000)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 2006)' _computing_molecular_graphics 'Mercury (Macrae et al., 2008)' _computing_publication_material ; SHELXL-97 (Sheldrick, 2008) and local procedures ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 233(2) _diffrn_detector_area_resol_mean 18 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _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 0.059 _diffrn_reflns_av_sigmaI/netI 0.0667 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 16740 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.37 _diffrn_standards_decay_% <2 _exptl_absorpt_coefficient_mu 0.915 _exptl_absorpt_correction_T_max 0.8750 _exptl_absorpt_correction_T_min 0.7402 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 2006)' _exptl_crystal_colour 'pale green' _exptl_crystal_density_diffrn 1.507 _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelepiped _exptl_crystal_F_000 560 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.792 _refine_diff_density_min -0.337 _refine_diff_density_rms 0.061 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.093(12) _refine_ls_extinction_coef 0.0025(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 327 _refine_ls_number_reflns 5352 _refine_ls_number_restraints 24 _refine_ls_restrained_S_all 1.025 _refine_ls_R_factor_all 0.0742 _refine_ls_R_factor_gt 0.0415 _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^)+(0.0390P)^2^+0.1866P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0811 _refine_ls_wR_factor_ref 0.0918 _reflns_number_gt 3934 _reflns_number_total 5352 _reflns_threshold_expression >2sigma(I) _cod_data_source_file hw5014.cif _cod_data_source_block 233K_H _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2104929 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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 C1 C 0.0639(6) 0.2160(4) 0.0486(6) 0.0770(17) Uani 1 1 d . . . H1A H -0.0218 0.1829 -0.0237 0.092 Uiso 1 1 calc R . . H1B H 0.1771 0.2007 0.0399 0.092 Uiso 1 1 calc R . . C2 C 0.0323(5) 0.3000(5) 0.0097(4) 0.0724(14) Uani 1 1 d . . . H2A H -0.0007 0.3066 -0.1038 0.087 Uiso 1 1 calc R . . H2B H -0.0620 0.3192 0.0486 0.087 Uiso 1 1 calc R . . C3 C 0.1508(7) 0.4309(3) 0.0714(6) 0.0844(18) Uani 1 1 d . . . H3A H 0.0729 0.4452 -0.0299 0.101 Uiso 1 1 calc R . . H3B H 0.2593 0.4588 0.0819 0.101 Uiso 1 1 calc R . . C4 C 0.0755(7) 0.4582(3) 0.1988(7) 0.0793(19) Uani 1 1 d . . . H4A H 0.0623 0.5166 0.1954 0.095 Uiso 1 1 calc R . . H4B H -0.0374 0.4339 0.1848 0.095 Uiso 1 1 calc R . . C5 C 0.1348(8) 0.4673(3) 0.4705(9) 0.083(2) Uani 1 1 d . . . H5A H 0.0110 0.4618 0.4525 0.100 Uiso 1 1 calc R . . H5B H 0.1638 0.5244 0.4825 0.100 Uiso 1 1 calc R . . C6 C 0.2242(7) 0.4240(4) 0.6109(7) 0.088(2) Uani 1 1 d . . . H6A H 0.3462 0.4206 0.6176 0.106 Uiso 1 1 calc R . . H6B H 0.2123 0.4527 0.7030 0.106 Uiso 1 1 calc R . . C7 C 0.2562(5) 0.2891(6) 0.7111(4) 0.088(2) Uani 1 1 d . . . H7A H 0.2542 0.3005 0.8182 0.106 Uiso 1 1 calc R . . H7B H 0.3749 0.2917 0.7064 0.106 Uiso 1 1 calc R . . C8 C 0.1839(7) 0.2080(4) 0.6633(6) 0.0818(18) Uani 1 1 d . . . H8A H 0.2399 0.1680 0.7411 0.098 Uiso 1 1 calc R . . H8B H 0.0611 0.2074 0.6538 0.098 Uiso 1 1 calc R . . C9 C 0.1094(7) 0.1265(3) 0.4331(9) 0.083(2) Uani 1 1 d . . . H9A H -0.0101 0.1336 0.4329 0.100 Uiso 1 1 calc R . . H9B H 0.1495 0.0747 0.4811 0.100 Uiso 1 1 calc R . . C10 C 0.1247(7) 0.1293(3) 0.2723(9) 0.082(2) Uani 1 1 d . . . H10A H 0.2451 0.1253 0.2730 0.098 Uiso 1 1 calc R . . H10B H 0.0622 0.0845 0.2114 0.098 Uiso 1 1 calc R . . O1 O 0.0550(4) 0.20322(18) 0.2063(4) 0.0559(8) Uani 1 1 d . . . O2 O 0.1802(3) 0.3453(2) 0.0766(3) 0.0553(8) Uani 1 1 d . . . O3 O 0.1848(4) 0.43494(17) 0.3408(4) 0.0560(8) Uani 1 1 d . . . O4 O 0.1551(4) 0.3459(2) 0.6074(3) 0.0593(8) Uani 1 1 d . . . O5 O 0.2131(4) 0.19055(18) 0.5188(4) 0.0582(8) Uani 1 1 d . . . Ni1 Ni 0.64462(5) 0.29749(2) 0.38737(4) 0.02556(12) Uani 1 1 d . . . O6 O 0.4016(2) 0.3000(2) 0.4088(2) 0.0354(5) Uani 1 1 d D . . H6C H 0.340(4) 0.3388(13) 0.383(4) 0.053 Uiso 1 1 d D . . H6D H 0.340(4) 0.2636(14) 0.421(5) 0.053 Uiso 1 1 d D . . O7 O 0.8822(2) 0.30444(17) 0.3542(2) 0.0302(5) Uani 1 1 d D . . H7C H 0.960(3) 0.3199(18) 0.428(3) 0.045 Uiso 1 1 d D . . H7D H 0.924(4) 0.2678(16) 0.315(3) 0.045 Uiso 1 1 d D . . O8 O 0.5400(3) 0.32468(15) 0.1571(3) 0.0385(7) Uani 1 1 d D . . H8C H 0.4361(13) 0.329(2) 0.128(4) 0.058 Uiso 1 1 d D . . H8D H 0.577(4) 0.3604(17) 0.113(4) 0.058 Uiso 1 1 d D . . O9 O 0.6791(3) 0.41533(13) 0.4570(3) 0.0368(6) Uani 1 1 d D . . H9C H 0.636(5) 0.4468(19) 0.388(3) 0.055 Uiso 1 1 d D . . H9D H 0.651(5) 0.429(2) 0.534(2) 0.055 Uiso 1 1 d D . . O10 O 0.7415(3) 0.26631(15) 0.6186(3) 0.0330(6) Uani 1 1 d D . . H10C H 0.727(5) 0.2985(14) 0.684(3) 0.049 Uiso 1 1 d D . . H10D H 0.708(5) 0.2233(10) 0.645(4) 0.049 Uiso 1 1 d D . . O11 O 0.6328(4) 0.17832(14) 0.3339(3) 0.0397(6) Uani 1 1 d D . . H11C H 0.609(5) 0.150(2) 0.399(3) 0.060 Uiso 1 1 d D . . H11D H 0.594(5) 0.156(2) 0.250(2) 0.060 Uiso 1 1 d D . . N1 N 0.6576(4) 0.4266(2) 0.8620(3) 0.0406(8) Uani 1 1 d . . . O12 O 0.6575(4) 0.35300(18) 0.8491(3) 0.0562(8) Uani 1 1 d . . . O13 O 0.6275(5) 0.45506(19) 0.9805(3) 0.0708(10) Uani 1 1 d . . . O14 O 0.6800(6) 0.4687(2) 0.7582(4) 0.0910(15) Uani 1 1 d . . . N2 N 0.5479(4) 0.08182(18) 0.6775(4) 0.0425(8) Uani 1 1 d . . . O15 O 0.5298(4) 0.07478(14) 0.5349(3) 0.0455(7) Uani 1 1 d . . . O16 O 0.4699(4) 0.03598(15) 0.7434(3) 0.0546(8) Uani 1 1 d . . . O17 O 0.6411(5) 0.1344(2) 0.7551(4) 0.0721(11) Uani 1 1 d . . . H18C H 0.562(7) 0.120(3) -0.001(8) 0.108 Uiso 1 1 d D . . H18D H 0.443(6) 0.0768(16) 0.029(6) 0.108 Uiso 1 1 d D . . O18 O 0.4877(9) 0.1212(3) 0.0451(5) 0.0701(17) Uani 0.713(8) 1 d PD A 1 O18' O 0.610(2) 0.0953(8) 0.0799(15) 0.0701(17) Uani 0.287(8) 1 d P A 2 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 C1 0.051(3) 0.124(5) 0.063(3) -0.053(3) 0.027(2) -0.021(3) C2 0.033(2) 0.145(5) 0.0373(19) -0.012(4) 0.0051(16) -0.002(4) C3 0.055(3) 0.102(5) 0.090(4) 0.062(3) 0.009(3) 0.014(3) C4 0.056(3) 0.060(3) 0.133(5) 0.039(3) 0.045(4) 0.025(3) C5 0.055(4) 0.049(3) 0.170(7) -0.046(4) 0.069(4) -0.016(3) C6 0.051(3) 0.117(5) 0.108(5) -0.080(4) 0.043(3) -0.039(4) C7 0.028(2) 0.209(7) 0.0281(19) 0.002(4) 0.0073(16) 0.017(5) C8 0.051(3) 0.126(5) 0.076(4) 0.052(4) 0.030(3) 0.016(4) C9 0.041(3) 0.037(3) 0.173(6) 0.047(4) 0.031(4) 0.007(3) C10 0.053(3) 0.038(3) 0.161(7) -0.020(3) 0.041(4) 0.001(3) O1 0.0452(17) 0.0502(18) 0.078(2) -0.0182(15) 0.0269(15) 0.0004(15) O2 0.0293(16) 0.098(2) 0.0360(14) 0.0068(15) 0.0055(12) 0.0045(16) O3 0.0439(18) 0.0471(18) 0.082(2) -0.0016(16) 0.0264(17) 0.0040(15) O4 0.0290(16) 0.089(2) 0.0622(19) -0.0270(17) 0.0156(14) -0.0135(16) O5 0.0445(18) 0.059(2) 0.081(2) 0.0331(16) 0.0348(16) 0.0121(16) Ni1 0.02332(19) 0.0285(2) 0.02615(18) 0.0010(2) 0.00895(14) -0.0007(2) O6 0.0208(10) 0.0469(13) 0.0417(11) 0.0124(17) 0.0142(9) 0.0019(16) O7 0.0220(10) 0.0344(14) 0.0366(11) -0.0073(14) 0.0121(9) 0.0001(14) O8 0.0250(13) 0.062(2) 0.0277(12) 0.0127(10) 0.0062(10) -0.0020(12) O9 0.0454(16) 0.0309(14) 0.0384(14) -0.0001(12) 0.0188(12) 0.0019(12) O10 0.0360(14) 0.0332(12) 0.0286(12) 0.0015(9) 0.0072(11) 0.0000(11) O11 0.0568(18) 0.0292(14) 0.0359(13) -0.0036(12) 0.0177(13) -0.0052(13) N1 0.044(2) 0.045(2) 0.0293(17) -0.0013(14) 0.0046(14) -0.0071(16) O12 0.065(2) 0.0460(18) 0.0576(18) 0.0046(14) 0.0162(15) 0.0064(16) O13 0.117(3) 0.059(2) 0.0428(17) -0.0026(15) 0.0327(18) 0.005(2) O14 0.168(4) 0.072(2) 0.0417(19) -0.0024(17) 0.043(2) -0.051(3) N2 0.056(2) 0.0295(17) 0.0442(19) 0.0017(15) 0.0174(17) 0.0004(16) O15 0.0596(19) 0.0438(15) 0.0381(15) 0.0052(11) 0.0221(13) 0.0026(14) O16 0.088(2) 0.0422(16) 0.0441(15) -0.0025(12) 0.0351(15) -0.0203(16) O17 0.101(3) 0.052(2) 0.0527(19) 0.0006(16) 0.0040(19) -0.039(2) O18 0.098(5) 0.071(3) 0.043(2) -0.019(2) 0.023(3) -0.020(3) O18' 0.098(5) 0.071(3) 0.043(2) -0.019(2) 0.023(3) -0.020(3) 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' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 C1 C2 108.8(4) . . no O1 C1 H1A 109.9 . . no C2 C1 H1A 109.9 . . no O1 C1 H1B 109.9 . . no C2 C1 H1B 109.9 . . no H1A C1 H1B 108.3 . . no O2 C2 C1 110.1(4) . . no O2 C2 H2A 109.6 . . no C1 C2 H2A 109.6 . . no O2 C2 H2B 109.6 . . no C1 C2 H2B 109.6 . . no H2A C2 H2B 108.2 . . no O2 C3 C4 111.9(4) . . no O2 C3 H3A 109.2 . . no C4 C3 H3A 109.2 . . no O2 C3 H3B 109.2 . . no C4 C3 H3B 109.2 . . no H3A C3 H3B 107.9 . . no O3 C4 C3 108.3(4) . . no O3 C4 H4A 110.0 . . no C3 C4 H4A 110.0 . . no O3 C4 H4B 110.0 . . no C3 C4 H4B 110.0 . . no H4A C4 H4B 108.4 . . no O3 C5 C6 108.8(4) . . no O3 C5 H5A 109.9 . . no C6 C5 H5A 109.9 . . no O3 C5 H5B 109.9 . . no C6 C5 H5B 109.9 . . no H5A C5 H5B 108.3 . . no O4 C6 C5 109.7(4) . . no O4 C6 H6A 109.7 . . no C5 C6 H6A 109.7 . . no O4 C6 H6B 109.7 . . no C5 C6 H6B 109.7 . . no H6A C6 H6B 108.2 . . no O4 C7 C8 107.9(4) . . no O4 C7 H7A 110.1 . . no C8 C7 H7A 110.1 . . no O4 C7 H7B 110.1 . . no C8 C7 H7B 110.1 . . no H7A C7 H7B 108.4 . . no O5 C8 C7 107.3(4) . . no O5 C8 H8A 110.3 . . no C7 C8 H8A 110.3 . . no O5 C8 H8B 110.3 . . no C7 C8 H8B 110.3 . . no H8A C8 H8B 108.5 . . no O5 C9 C10 107.3(4) . . no O5 C9 H9A 110.2 . . no C10 C9 H9A 110.2 . . no O5 C9 H9B 110.2 . . no C10 C9 H9B 110.2 . . no H9A C9 H9B 108.5 . . no O1 C10 C9 107.5(4) . . no O1 C10 H10A 110.2 . . no C9 C10 H10A 110.2 . . no O1 C10 H10B 110.2 . . no C9 C10 H10B 110.2 . . no H10A C10 H10B 108.5 . . no C10 O1 C1 114.3(4) . . no C2 O2 C3 113.7(4) . . no C4 O3 C5 112.3(4) . . no C6 O4 C7 116.4(5) . . no C8 O5 C9 114.7(4) . . no O7 Ni1 O6 174.73(13) . . no O7 Ni1 O11 90.37(11) . . no O6 Ni1 O11 93.30(13) . . no O7 Ni1 O8 89.37(9) . . no O6 Ni1 O8 86.85(9) . . no O11 Ni1 O8 90.07(11) . . no O7 Ni1 O9 86.21(11) . . no O6 Ni1 O9 90.41(12) . . no O11 Ni1 O9 174.39(12) . . no O8 Ni1 O9 94.34(10) . . no O7 Ni1 O10 92.55(9) . . no O6 Ni1 O10 91.34(9) . . no O11 Ni1 O10 88.21(10) . . no O8 Ni1 O10 177.43(11) . . no O9 Ni1 O10 87.49(10) . . no Ni1 O6 H6C 122(3) . . no Ni1 O6 H6D 130(3) . . no H6C O6 H6D 106.0(16) . . no Ni1 O7 H7C 117(2) . . no Ni1 O7 H7D 123(2) . . no H7C O7 H7D 104.9(16) . . no Ni1 O8 H8C 116(3) . . no Ni1 O8 H8D 123(3) . . no H8C O8 H8D 105.5(16) . . no Ni1 O9 H9C 113(3) . . no Ni1 O9 H9D 118(3) . . no H9C O9 H9D 107.0(17) . . no Ni1 O10 H10C 117(2) . . no Ni1 O10 H10D 116(3) . . no H10C O10 H10D 103.8(16) . . no Ni1 O11 H11C 114(3) . . no Ni1 O11 H11D 130(3) . . no H11C O11 H11D 105.9(16) . . no O14 N1 O12 120.0(3) . . no O14 N1 O13 122.3(4) . . no O12 N1 O13 117.7(3) . . no O17 N2 O16 119.1(3) . . no O17 N2 O15 121.2(3) . . no O16 N2 O15 119.7(3) . . no H18C O18 H18D 104.5(15) . . no H18C O18' H18D 69(3) . . no 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 C1 O1 1.445(6) . no C1 C2 1.450(9) . no C1 H1A 0.9800 . no C1 H1B 0.9800 . no C2 O2 1.407(6) . no C2 H2A 0.9800 . no C2 H2B 0.9800 . no C3 O2 1.447(6) . no C3 C4 1.504(8) . no C3 H3A 0.9800 . no C3 H3B 0.9800 . no C4 O3 1.388(6) . no C4 H4A 0.9800 . no C4 H4B 0.9800 . no C5 O3 1.435(6) . no C5 C6 1.456(8) . no C5 H5A 0.9800 . no C5 H5B 0.9800 . no C6 O4 1.417(7) . no C6 H6A 0.9800 . no C6 H6B 0.9800 . no C7 O4 1.418(7) . no C7 C8 1.490(9) . no C7 H7A 0.9800 . no C7 H7B 0.9800 . no C8 O5 1.406(6) . no C8 H8A 0.9800 . no C8 H8B 0.9800 . no C9 O5 1.443(7) . no C9 C10 1.475(9) . no C9 H9A 0.9800 . no C9 H9B 0.9800 . no C10 O1 1.417(6) . no C10 H10A 0.9800 . no C10 H10B 0.9800 . no Ni1 O7 2.039(2) . no Ni1 O6 2.0401(19) . no Ni1 O11 2.041(2) . no Ni1 O8 2.047(2) . no Ni1 O9 2.058(2) . no Ni1 O10 2.063(2) . no O6 H6C 0.814(10) . no O6 H6D 0.810(10) . no O7 H7C 0.817(10) . no O7 H7D 0.821(10) . no O8 H8C 0.817(10) . no O8 H8D 0.817(10) . no O9 H9C 0.812(10) . no O9 H9D 0.817(10) . no O10 H10C 0.824(10) . no O10 H10D 0.827(10) . no O11 H11C 0.816(10) . no O11 H11D 0.819(10) . no N1 O14 1.217(4) . no N1 O12 1.234(4) . no N1 O13 1.244(4) . no N2 O17 1.239(4) . no N2 O16 1.241(4) . no N2 O15 1.247(4) . no O18 H18C 0.823(7) . no O18 H18D 0.820(7) . no O18' H18C 0.83(7) . no O18' H18D 1.35(5) . no 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 O6 H6C O3 0.814(10) 2.010(11) 2.822(4) 175(4) . O6 H6D O5 0.810(10) 1.957(16) 2.737(4) 161(4) . O7 H7C O4 0.817(10) 1.969(11) 2.783(3) 174(3) 1_655 O7 H7D O1 0.821(10) 1.956(14) 2.758(4) 165(4) 1_655 O8 H8C O2 0.817(10) 2.023(11) 2.837(4) 175(4) . O8 H8D O13 0.817(10) 2.081(13) 2.890(4) 170(3) 1_554 O9 H9C O16 0.812(10) 1.942(13) 2.743(3) 169(3) 2_656 O9 H9D O14 0.817(10) 2.060(17) 2.832(4) 158(4) . O10 H10C O12 0.824(10) 1.946(14) 2.752(4) 166(3) . O10 H10D O17 0.827(10) 1.937(14) 2.748(4) 167(3) . O11 H11C O15 0.816(10) 1.971(12) 2.783(3) 173(4) . O11 H11D O18 0.819(10) 1.886(13) 2.695(5) 170(4) . 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 O2 78.5(4) . . . . no O2 C3 C4 O3 56.9(6) . . . . no O3 C5 C6 O4 -72.2(5) . . . . no O4 C7 C8 O5 68.2(4) . . . . no O5 C9 C10 O1 -63.5(6) . . . . no C9 C10 O1 C1 178.7(4) . . . . no C2 C1 O1 C10 -164.9(4) . . . . no C1 C2 O2 C3 -167.9(4) . . . . no C4 C3 O2 C2 80.1(5) . . . . no C3 C4 O3 C5 172.5(4) . . . . no C6 C5 O3 C4 164.7(4) . . . . no C5 C6 O4 C7 162.9(4) . . . . no C8 C7 O4 C6 -166.3(4) . . . . no C7 C8 O5 C9 -162.4(4) . . . . no C10 C9 O5 C8 166.5(5) . . . . no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168308411