#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/50/2105009.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_2105009 loop_ _publ_author_name 'Siegler, Maxime A.' 'Hao, Xiang' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; [Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of ca 40K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 486 _journal_page_last 498 _journal_paper_doi 10.1107/S0108768111045897 _journal_volume 67 _journal_year 2011 _chemical_formula_moiety 'C10 H20 O5, H12 Ni O6 2+, 2(N O3 1-), 2(H2 O)' _chemical_formula_sum 'C10 H36 N2 Ni O19' _chemical_formula_weight 547.12 _chemical_name_systematic 'hexaquanickel(II) nitrate (15-crown-5) dihydrate' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 101.27(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.112(2) _cell_length_b 12.647(2) _cell_length_c 16.043(2) _cell_measurement_reflns_used 5791 _cell_measurement_temperature 195(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.00 _cell_volume 2410.1(6) _computing_cell_refinement 'DENZO-SMN (Nonius, 1997)' _computing_data_collection 'COLLECT (Nonius, 1997)' _computing_data_reduction 'DENZO-SMN (Nonius, 1997)' _computing_molecular_graphics 'Mercury (Macrae et al., 2008)' _computing_publication_material 'SHELX-97 and local procedures' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 195(2) _diffrn_detector_area_resol_mean 18 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 0.0417 _diffrn_reflns_av_sigmaI/netI 0.0570 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 10804 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 1.71 _diffrn_standards_decay_% <2 _exptl_absorpt_coefficient_mu 0.890 _exptl_absorpt_correction_T_max 0.8081 _exptl_absorpt_correction_T_min 0.7172 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 2006)' _exptl_crystal_colour 'pale green' _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'elongated parallelepiped' _exptl_crystal_F_000 1160 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.643 _refine_diff_density_min -0.520 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 337 _refine_ls_number_reflns 5535 _refine_ls_number_restraints 24 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.0837 _refine_ls_R_factor_gt 0.0438 _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^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1019 _refine_ls_wR_factor_ref 0.1177 _reflns_number_gt 3607 _reflns_number_total 5535 _reflns_threshold_expression >2sigma(I) _cod_data_source_file hw5018.cif _cod_data_source_block 195K_IV _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2105009 _cod_database_fobs_code 2105009 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 _atom_site_symmetry_multiplicity C C1 0.0412(2) 0.1444(2) 0.33282(18) 0.0444(8) Uani d . 1 1 H H1A 0.0438 0.1467 0.2716 0.053 Uiso calc R 1 1 H H1B -0.0364 0.1264 0.3386 0.053 Uiso calc R 1 1 C C2 0.1217(3) 0.0630(2) 0.37659(18) 0.0502(8) Uani d . 1 1 H H2A 0.1209 0.0621 0.4382 0.060 Uiso calc R 1 1 H H2B 0.0999 -0.0080 0.3530 0.060 Uiso calc R 1 1 C C3 0.3188(3) 0.0206(2) 0.40381(18) 0.0540(9) Uani d . 1 1 H H3A 0.3177 -0.0455 0.3706 0.065 Uiso calc R 1 1 H H3B 0.3071 0.0021 0.4614 0.065 Uiso calc R 1 1 C C4 0.4292(3) 0.0750(2) 0.40955(18) 0.0503(9) Uani d . 1 1 H H4A 0.4911 0.0228 0.4212 0.060 Uiso calc R 1 1 H H4B 0.4320 0.1106 0.3550 0.060 Uiso calc R 1 1 C C5 0.5365(2) 0.2220(3) 0.4816(2) 0.0537(9) Uani d . 1 1 H H5A 0.6011 0.1826 0.4675 0.064 Uiso calc R 1 1 H H5B 0.5588 0.2482 0.5407 0.064 Uiso calc R 1 1 C C6 0.5103(2) 0.3137(2) 0.4230(2) 0.0490(8) Uani d . 1 1 H H6A 0.5769 0.3605 0.4287 0.059 Uiso calc R 1 1 H H6B 0.4912 0.2884 0.3635 0.059 Uiso calc R 1 1 C C7 0.3929(2) 0.4633(2) 0.39410(18) 0.0401(7) Uani d . 1 1 H H7A 0.4011 0.4493 0.3349 0.048 Uiso calc R 1 1 H H7B 0.4461 0.5203 0.4175 0.048 Uiso calc R 1 1 C C8 0.2748(2) 0.4974(2) 0.39522(17) 0.0416(7) Uani d . 1 1 H H8A 0.2625 0.5007 0.4544 0.050 Uiso calc R 1 1 H H8B 0.2603 0.5683 0.3692 0.050 Uiso calc R 1 1 C C9 0.0865(2) 0.4299(2) 0.35623(18) 0.0393(7) Uani d . 1 1 H H9A 0.0514 0.4929 0.3252 0.047 Uiso calc R 1 1 H H9B 0.0818 0.4372 0.4169 0.047 Uiso calc R 1 1 C C10 0.0270(2) 0.3317(2) 0.31987(17) 0.0414(7) Uani d . 1 1 H H10A -0.0547 0.3379 0.3193 0.050 Uiso calc R 1 1 H H10B 0.0373 0.3213 0.2607 0.050 Uiso calc R 1 1 O O1 0.07254(15) 0.24457(13) 0.37086(12) 0.0366(5) Uani d . 1 1 O O2 0.23131(15) 0.08977(14) 0.36321(11) 0.0410(5) Uani d . 1 1 O O3 0.44195(15) 0.15115(15) 0.47643(12) 0.0423(5) Uani d . 1 1 O O4 0.41782(14) 0.37067(14) 0.44347(11) 0.0377(5) Uani d . 1 1 O O5 0.20173(14) 0.42107(14) 0.34771(11) 0.0346(4) Uani d . 1 1 Ni Ni 0.25744(2) 0.23898(2) 0.13863(2) 0.02312(12) Uani d . 1 1 O O6 0.28323(15) 0.25603(13) 0.26738(10) 0.0264(4) Uani d D 1 1 H H6C 0.2546(19) 0.3079(10) 0.2878(14) 0.040 Uiso d D 1 1 H H6D 0.263(2) 0.2037(10) 0.2932(14) 0.040 Uiso d D 1 1 O O7 0.24048(15) 0.21634(16) 0.01128(10) 0.0346(4) Uani d D 1 1 H H7C 0.1922(15) 0.237(2) -0.0294(12) 0.052 Uiso d D 1 1 H H7D 0.2966(13) 0.200(2) -0.0087(15) 0.052 Uiso d D 1 1 O O8 0.13256(14) 0.13013(13) 0.14268(11) 0.0287(4) Uani d D 1 1 H H8C 0.1496(18) 0.0671(9) 0.1446(15) 0.043 Uiso d D 1 1 H H8D 0.0749(14) 0.1381(17) 0.1062(13) 0.043 Uiso d D 1 1 O O9 0.37598(15) 0.12091(14) 0.15364(12) 0.0343(4) Uani d D 1 1 H H9C 0.3536(18) 0.0590(11) 0.1589(17) 0.051 Uiso d D 1 1 H H9D 0.4388(12) 0.1249(18) 0.1859(14) 0.051 Uiso d D 1 1 O O10 0.38192(14) 0.34830(14) 0.13709(11) 0.0319(4) Uani d D 1 1 H H10C 0.3886(19) 0.357(2) 0.0873(7) 0.048 Uiso d D 1 1 H H10D 0.4456(12) 0.330(2) 0.1647(12) 0.048 Uiso d D 1 1 O O11 0.14062(15) 0.35651(13) 0.12351(11) 0.0322(4) Uani d D 1 1 H H11C 0.1626(18) 0.4163(11) 0.1123(16) 0.048 Uiso d D 1 1 H H11D 0.0790(13) 0.3482(18) 0.0897(14) 0.048 Uiso d D 1 1 N N1 0.6483(2) 0.2254(2) 0.24094(16) 0.0431(6) Uani d . 1 1 O O12 0.59192(17) 0.14456(16) 0.24707(14) 0.0552(6) Uani d . 1 1 O O13 0.75191(18) 0.2214(2) 0.25612(19) 0.0841(9) Uani d . 1 1 O O14 0.60036(16) 0.31172(16) 0.22060(13) 0.0510(6) Uani d . 1 1 N N2 -0.1097(2) 0.22847(19) 0.00202(16) 0.0415(6) Uani d . 1 1 O O15 -0.05751(15) 0.14398(15) 0.01904(13) 0.0467(5) Uani d . 1 1 O O16 -0.20299(18) 0.22721(17) -0.04761(17) 0.0676(8) Uani d . 1 1 O O17 -0.07063(16) 0.31441(16) 0.03183(14) 0.0565(6) Uani d . 1 1 O O18 0.2289(2) 0.54742(16) 0.10030(16) 0.0627(7) Uani d D 1 1 H H18C 0.253(3) 0.567(2) 0.1508(9) 0.094 Uiso d D 1 1 H H18D 0.197(3) 0.6010(17) 0.0755(17) 0.094 Uiso d D 1 1 O O19 0.24977(18) -0.05790(15) 0.15599(15) 0.0485(6) Uani d D 1 1 H H19C 0.228(3) -0.0959(19) 0.1134(10) 0.073 Uiso d D 1 1 H H19D 0.267(3) -0.0974(18) 0.1975(11) 0.073 Uiso d D 1 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 C1 0.0472(18) 0.053(2) 0.0366(17) -0.0209(15) 0.0163(14) -0.0088(15) C2 0.076(2) 0.0402(18) 0.0407(18) -0.0206(16) 0.0279(17) -0.0057(14) C3 0.099(3) 0.0287(16) 0.0341(17) 0.0193(17) 0.0126(17) 0.0025(13) C4 0.070(2) 0.053(2) 0.0320(17) 0.0383(17) 0.0187(15) 0.0102(14) C5 0.0340(17) 0.080(2) 0.049(2) 0.0087(16) 0.0114(15) 0.0162(17) C6 0.0361(16) 0.065(2) 0.0495(19) 0.0021(15) 0.0179(15) 0.0108(17) C7 0.0509(18) 0.0323(16) 0.0387(16) -0.0116(13) 0.0128(14) -0.0014(13) C8 0.065(2) 0.0238(15) 0.0393(17) -0.0015(14) 0.0184(15) -0.0021(13) C9 0.0403(16) 0.0419(17) 0.0386(16) 0.0166(13) 0.0145(13) 0.0048(14) C10 0.0297(15) 0.061(2) 0.0334(16) 0.0113(14) 0.0064(12) 0.0043(15) O1 0.0383(11) 0.0416(12) 0.0297(11) -0.0054(8) 0.0064(9) -0.0042(9) O2 0.0573(13) 0.0317(11) 0.0353(11) 0.0023(9) 0.0123(10) 0.0099(9) O3 0.0489(12) 0.0450(12) 0.0373(11) 0.0118(9) 0.0195(9) 0.0041(9) O4 0.0355(10) 0.0421(11) 0.0376(11) -0.0033(9) 0.0126(9) 0.0027(9) O5 0.0396(10) 0.0328(11) 0.0342(10) 0.0030(8) 0.0136(8) -0.0025(8) Ni 0.02528(19) 0.0240(2) 0.02058(18) -0.00053(13) 0.00561(13) -0.00005(13) O6 0.0328(10) 0.0288(10) 0.0188(9) 0.0034(8) 0.0078(7) 0.0001(7) O7 0.0293(10) 0.0561(13) 0.0188(9) 0.0017(9) 0.0059(8) -0.0014(9) O8 0.0276(10) 0.0249(9) 0.0328(11) -0.0011(8) 0.0039(8) 0.0025(8) O9 0.0288(10) 0.0295(10) 0.0436(12) 0.0029(8) 0.0042(8) -0.0030(9) O10 0.0335(10) 0.0324(10) 0.0295(10) -0.0070(8) 0.0053(8) 0.0046(9) O11 0.0335(10) 0.0236(10) 0.0380(11) 0.0017(8) 0.0035(8) 0.0028(8) N1 0.0400(15) 0.0524(17) 0.0345(14) -0.0029(13) 0.0013(12) -0.0103(12) O12 0.0494(13) 0.0394(13) 0.0713(16) -0.0098(10) -0.0017(11) -0.0085(11) O13 0.0329(13) 0.091(2) 0.118(3) -0.0052(12) -0.0085(14) -0.0197(17) O14 0.0467(13) 0.0464(13) 0.0558(14) -0.0049(11) -0.0001(11) 0.0118(11) N2 0.0355(14) 0.0431(15) 0.0443(15) 0.0032(12) 0.0040(12) 0.0008(12) O15 0.0405(11) 0.0352(12) 0.0595(14) 0.0054(9) -0.0024(10) 0.0114(10) O16 0.0413(13) 0.0615(16) 0.0842(19) 0.0153(11) -0.0267(13) -0.0136(13) O17 0.0469(13) 0.0405(13) 0.0742(16) 0.0043(10) -0.0080(11) -0.0157(12) O18 0.0862(18) 0.0305(13) 0.0747(17) -0.0011(11) 0.0235(15) 0.0049(11) O19 0.0487(13) 0.0246(11) 0.0702(16) -0.0018(9) 0.0069(12) -0.0001(10) 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_publ_flag O1 C1 C2 108.5(2) no O1 C1 H1A 110.0 no C2 C1 H1A 110.0 no O1 C1 H1B 110.0 no C2 C1 H1B 110.0 no H1A C1 H1B 108.4 no O2 C2 C1 107.9(2) no O2 C2 H2A 110.1 no C1 C2 H2A 110.1 no O2 C2 H2B 110.1 no C1 C2 H2B 110.1 no H2A C2 H2B 108.4 no O2 C3 C4 108.7(2) no O2 C3 H3A 109.9 no C4 C3 H3A 109.9 no O2 C3 H3B 109.9 no C4 C3 H3B 109.9 no H3A C3 H3B 108.3 no O3 C4 C3 108.8(2) no O3 C4 H4A 109.9 no C3 C4 H4A 109.9 no O3 C4 H4B 109.9 no C3 C4 H4B 109.9 no H4A C4 H4B 108.3 no O3 C5 C6 112.2(2) no O3 C5 H5A 109.2 no C6 C5 H5A 109.2 no O3 C5 H5B 109.2 no C6 C5 H5B 109.2 no H5A C5 H5B 107.9 no O4 C6 C5 109.2(2) no O4 C6 H6A 109.8 no C5 C6 H6A 109.8 no O4 C6 H6B 109.8 no C5 C6 H6B 109.8 no H6A C6 H6B 108.3 no O4 C7 C8 109.4(2) no O4 C7 H7A 109.8 no C8 C7 H7A 109.8 no O4 C7 H7B 109.8 no C8 C7 H7B 109.8 no H7A C7 H7B 108.2 no O5 C8 C7 107.1(2) 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 108.6 no O5 C9 C10 107.6(2) 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 108.4(2) no O1 C10 H10A 110.0 no C9 C10 H10A 110.0 no O1 C10 H10B 110.0 no C9 C10 H10B 110.0 no H10A C10 H10B 108.4 no C10 O1 C1 113.7(2) no C2 O2 C3 114.5(2) no C4 O3 C5 115.5(2) no C7 O4 C6 112.5(2) no C8 O5 C9 114.25(19) no O7 Ni O11 92.97(8) no O7 Ni O6 176.44(7) no O11 Ni O6 90.51(7) no O7 Ni O10 90.74(7) no O11 Ni O10 90.10(7) no O6 Ni O10 88.48(7) no O7 Ni O9 86.93(8) no O11 Ni O9 179.67(7) no O6 Ni O9 89.59(7) no O10 Ni O9 89.59(7) no O7 Ni O8 90.40(7) no O11 Ni O8 89.67(7) no O6 Ni O8 90.39(7) no O10 Ni O8 178.85(7) no O9 Ni O8 90.64(7) no Ni O6 H6C 119.0(17) no Ni O6 H6D 114.4(16) no H6C O6 H6D 104.0(14) no Ni O7 H7C 131.6(17) no Ni O7 H7D 119.5(17) no H7C O7 H7D 106.1(15) no Ni O8 H8C 118.0(17) no Ni O8 H8D 114.9(18) no H8C O8 H8D 108.4(15) no Ni O9 H9C 117.3(17) no Ni O9 H9D 124.1(18) no H9C O9 H9D 105.6(14) no Ni O10 H10C 108.3(19) no Ni O10 H10D 114.4(18) no H10C O10 H10D 107.0(14) no Ni O11 H11C 116.4(17) no Ni O11 H11D 119.7(18) no H11C O11 H11D 104.8(14) no O13 N1 O12 120.3(3) no O13 N1 O14 119.4(3) no O12 N1 O14 120.3(2) no O17 N2 O15 121.8(2) no O17 N2 O16 119.1(2) no O15 N2 O16 119.1(2) no H18C O18 H18D 104.6(15) no H19C O19 H19D 107.7(16) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 O1 1.425(3) no C1 C2 1.495(4) no C1 H1A 0.9900 no C1 H1B 0.9900 no C2 O2 1.426(3) no C2 H2A 0.9900 no C2 H2B 0.9900 no C3 O2 1.430(3) no C3 C4 1.491(4) no C3 H3A 0.9900 no C3 H3B 0.9900 no C4 O3 1.427(3) no C4 H4A 0.9900 no C4 H4B 0.9900 no C5 O3 1.444(3) no C5 C6 1.488(4) no C5 H5A 0.9900 no C5 H5B 0.9900 no C6 O4 1.424(3) no C6 H6A 0.9900 no C6 H6B 0.9900 no C7 O4 1.414(3) no C7 C8 1.497(4) no C7 H7A 0.9900 no C7 H7B 0.9900 no C8 O5 1.426(3) no C8 H8A 0.9900 no C8 H8B 0.9900 no C9 O5 1.433(3) no C9 C10 1.497(4) no C9 H9A 0.9900 no C9 H9B 0.9900 no C10 O1 1.418(3) no C10 H10A 0.9900 no C10 H10B 0.9900 no Ni O7 2.0334(17) no Ni O11 2.0337(17) no Ni O6 2.0391(16) no Ni O10 2.0494(17) no Ni O9 2.0528(17) no Ni O8 2.0556(16) no O6 H6C 0.838(9) no O6 H6D 0.842(9) no O7 H7C 0.829(9) no O7 H7D 0.831(9) no O8 H8C 0.822(9) no O8 H8D 0.825(9) no O9 H9C 0.838(9) no O9 H9D 0.834(9) no O10 H10C 0.825(9) no O10 H10D 0.841(9) no O11 H11C 0.833(9) no O11 H11D 0.839(9) no N1 O13 1.232(3) no N1 O12 1.243(3) no N1 O14 1.250(3) no N2 O17 1.243(3) no N2 O15 1.244(3) no N2 O16 1.249(3) no O18 H18C 0.843(10) no O18 H18D 0.839(10) no O19 H19C 0.835(9) no O19 H19D 0.826(9) no 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 O6 H6D O2 . 0.842(9) 1.911(10) 2.749(2) 173(3) O6 H6C O5 . 0.838(9) 1.904(10) 2.737(2) 173(2) O7 H7C O1 4_565 0.829(9) 1.951(11) 2.769(2) 168(3) O7 H7D O3 4_565 0.831(9) 2.62(3) 3.100(3) 119(2) O7 H7D O4 4_565 0.831(9) 1.999(11) 2.815(2) 167(3) O8 H8D O15 . 0.825(9) 1.912(10) 2.735(2) 175(2) O8 H8C O19 . 0.822(9) 1.980(11) 2.756(3) 157(2) O9 H9D O12 . 0.834(9) 1.937(10) 2.765(3) 172(3) O9 H9C O19 . 0.838(9) 1.935(11) 2.734(3) 159(2) O10 H10C O3 4_565 0.825(9) 2.011(12) 2.811(2) 163(2) O10 H10D O14 . 0.841(9) 1.928(11) 2.761(3) 170(3) O11 H11D O17 . 0.839(9) 1.916(10) 2.743(3) 168(2) O11 H11C O18 . 0.833(9) 1.869(9) 2.696(3) 172(2) O18 H18C O12 2_655 0.843(10) 2.45(2) 3.184(3) 147(3) O18 H18C O13 2_655 0.843(10) 2.46(2) 3.161(4) 141(3) O18 H18D O16 3_565 0.839(10) 2.22(2) 2.972(3) 149(3) O18 H18D O17 3_565 0.839(10) 2.331(15) 3.104(3) 153(3) O19 H19D O13 2_645 0.826(9) 2.43(2) 3.129(3) 142(2) O19 H19D O14 2_645 0.826(9) 2.191(19) 2.920(3) 147(3) O19 H19C O16 3 0.835(9) 1.959(16) 2.747(3) 157(3) 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_publ_flag O1 C1 C2 O2 -62.2(3) no O2 C3 C4 O3 76.3(3) no O3 C5 C6 O4 59.1(4) no O4 C7 C8 O5 -69.4(3) no O5 C9 C10 O1 65.3(3) no C9 C10 O1 C1 -166.7(2) no C2 C1 O1 C10 161.4(2) no C1 C2 O2 C3 178.1(2) no C4 C3 O2 C2 -161.5(2) no C3 C4 O3 C5 -170.8(2) no C6 C5 O3 C4 83.8(3) no C8 C7 O4 C6 159.9(2) no C5 C6 O4 C7 175.9(2) no C7 C8 O5 C9 168.3(2) no C10 C9 O5 C8 -167.3(2) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168308384