#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/49/2104933.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_2104933 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 106.02(1) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 8.167(2) _cell_length_b 16.703(4) _cell_length_c 8.948(2) _cell_measurement_reflns_used 2799 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.00 _cell_volume 1173.2(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 273(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 0.062 _diffrn_reflns_av_sigmaI/netI 0.0758 _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 16870 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 2.37 _diffrn_standards_decay_% <2 _exptl_absorpt_coefficient_mu 0.909 _exptl_absorpt_correction_T_max 0.8757 _exptl_absorpt_correction_T_min 0.7415 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 2006)' _exptl_crystal_colour 'pale green' _exptl_crystal_density_diffrn 1.498 _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 0.814 _refine_diff_density_min -0.342 _refine_diff_density_rms 0.060 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.079(13) _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 0.997 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 327 _refine_ls_number_reflns 5396 _refine_ls_number_restraints 24 _refine_ls_restrained_S_all 0.995 _refine_ls_R_factor_all 0.0889 _refine_ls_R_factor_gt 0.0446 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0856 _refine_ls_wR_factor_ref 0.0988 _reflns_number_gt 3676 _reflns_number_total 5396 _reflns_threshold_expression >2sigma(I) _cod_data_source_file hw5014.cif _cod_data_source_block 273K_H _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2104933 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 0.0608(7) 0.2152(4) 0.0473(6) 0.0860(19) Uani 1 1 d . . . H1A H -0.0246 0.1827 -0.0237 0.103 Uiso 1 1 calc R . . H1B H 0.1719 0.1996 0.0379 0.103 Uiso 1 1 calc R . . C2 C 0.0304(5) 0.2993(5) 0.0078(5) 0.0802(15) Uani 1 1 d . . . H2A H -0.0014 0.3056 -0.1043 0.096 Uiso 1 1 calc R . . H2B H -0.0628 0.3187 0.0456 0.096 Uiso 1 1 calc R . . C3 C 0.1490(7) 0.4298(4) 0.0699(7) 0.095(2) Uani 1 1 d . . . H3A H 0.0727 0.4442 -0.0302 0.114 Uiso 1 1 calc R . . H3B H 0.2565 0.4570 0.0804 0.114 Uiso 1 1 calc R . . C4 C 0.0745(7) 0.4576(4) 0.1957(9) 0.091(2) Uani 1 1 d . . . H4A H 0.0625 0.5154 0.1920 0.110 Uiso 1 1 calc R . . H4B H -0.0373 0.4341 0.1818 0.110 Uiso 1 1 calc R . . C5 C 0.1327(8) 0.4672(4) 0.4657(10) 0.093(2) Uani 1 1 d . . . H5A H 0.0105 0.4622 0.4478 0.112 Uiso 1 1 calc R . . H5B H 0.1620 0.5236 0.4770 0.112 Uiso 1 1 calc R . . C6 C 0.2201(8) 0.4245(5) 0.6063(8) 0.098(2) Uani 1 1 d . . . H6A H 0.3408 0.4214 0.6143 0.117 Uiso 1 1 calc R . . H6B H 0.2066 0.4531 0.6965 0.117 Uiso 1 1 calc R . . C7 C 0.2535(6) 0.2900(6) 0.7072(5) 0.096(2) Uani 1 1 d . . . H7A H 0.2520 0.3017 0.8130 0.115 Uiso 1 1 calc R . . H7B H 0.3704 0.2926 0.7019 0.115 Uiso 1 1 calc R . . C8 C 0.1821(8) 0.2099(5) 0.6612(7) 0.094(2) Uani 1 1 d . . . H8A H 0.2374 0.1706 0.7387 0.113 Uiso 1 1 calc R . . H8B H 0.0611 0.2095 0.6525 0.113 Uiso 1 1 calc R . . C9 C 0.1098(8) 0.1265(3) 0.4323(10) 0.093(2) Uani 1 1 d . . . H9A H -0.0082 0.1326 0.4327 0.111 Uiso 1 1 calc R . . H9B H 0.1515 0.0757 0.4801 0.111 Uiso 1 1 calc R . . C10 C 0.1242(8) 0.1295(3) 0.2712(9) 0.090(2) Uani 1 1 d . . . H10A H 0.2429 0.1263 0.2714 0.108 Uiso 1 1 calc R . . H10B H 0.0635 0.0848 0.2116 0.108 Uiso 1 1 calc R . . O1 O 0.0530(4) 0.2026(2) 0.2044(4) 0.0656(9) Uani 1 1 d . . . O2 O 0.1773(4) 0.3441(2) 0.0745(3) 0.0662(9) Uani 1 1 d . . . O3 O 0.1819(4) 0.43450(19) 0.3370(4) 0.0666(9) Uani 1 1 d . . . O4 O 0.1520(4) 0.3461(2) 0.6032(4) 0.0705(9) Uani 1 1 d . . . O5 O 0.2102(4) 0.1910(2) 0.5160(4) 0.0677(9) Uani 1 1 d . . . Ni1 Ni 0.64155(5) 0.29744(3) 0.38403(4) 0.03208(13) Uani 1 1 d . . . O6 O 0.3996(2) 0.2997(2) 0.4048(3) 0.0440(5) Uani 1 1 d D . . H6C H 0.331(4) 0.3360(15) 0.379(5) 0.066 Uiso 1 1 d D . . H6D H 0.345(4) 0.2604(14) 0.414(5) 0.066 Uiso 1 1 d D . . O7 O 0.8785(2) 0.30368(19) 0.3514(3) 0.0386(5) Uani 1 1 d D . . H7C H 0.956(3) 0.3233(19) 0.419(3) 0.058 Uiso 1 1 d D . . H7D H 0.922(4) 0.2716(18) 0.305(4) 0.058 Uiso 1 1 d D . . O8 O 0.5379(3) 0.32389(17) 0.1542(3) 0.0504(8) Uani 1 1 d D . . H8C H 0.4354(14) 0.322(2) 0.116(4) 0.076 Uiso 1 1 d D . . H8D H 0.573(4) 0.359(2) 0.107(4) 0.076 Uiso 1 1 d D . . O9 O 0.6748(4) 0.41554(15) 0.4510(3) 0.0482(7) Uani 1 1 d D . . H9C H 0.633(5) 0.446(2) 0.379(3) 0.072 Uiso 1 1 d D . . H9D H 0.648(6) 0.432(2) 0.526(3) 0.072 Uiso 1 1 d D . . O10 O 0.7383(3) 0.26772(16) 0.6153(3) 0.0416(6) Uani 1 1 d D . . H10C H 0.726(5) 0.3009(15) 0.679(3) 0.062 Uiso 1 1 d D . . H10D H 0.715(5) 0.2246(10) 0.649(4) 0.062 Uiso 1 1 d D . . O11 O 0.6307(4) 0.17811(16) 0.3334(4) 0.0512(7) Uani 1 1 d D . . H11C H 0.609(6) 0.148(2) 0.397(3) 0.077 Uiso 1 1 d D . . H11D H 0.592(6) 0.157(2) 0.249(2) 0.077 Uiso 1 1 d D . . N1 N 0.6563(4) 0.4266(2) 0.8594(4) 0.0535(9) Uani 1 1 d . . . O12 O 0.6532(4) 0.3532(2) 0.8494(4) 0.0731(9) Uani 1 1 d . . . O13 O 0.6268(6) 0.4556(2) 0.9755(4) 0.0951(13) Uani 1 1 d . . . O14 O 0.6808(7) 0.4655(3) 0.7559(4) 0.122(2) Uani 1 1 d . . . N2 N 0.5505(5) 0.0831(2) 0.6788(4) 0.0541(9) Uani 1 1 d . . . O15 O 0.5314(4) 0.07535(16) 0.5372(3) 0.0593(8) Uani 1 1 d . . . O16 O 0.4745(4) 0.03755(17) 0.7460(3) 0.0675(9) Uani 1 1 d . . . O17 O 0.6432(6) 0.1358(2) 0.7547(4) 0.0925(14) Uani 1 1 d . . . H18C H 0.560(8) 0.120(4) -0.002(9) 0.139 Uiso 1 1 d D . . H18D H 0.446(8) 0.0766(17) 0.038(7) 0.139 Uiso 1 1 d D . . O18 O 0.4864(11) 0.1218(4) 0.0451(7) 0.088(2) Uani 0.658(8) 1 d PD A 1 O18' O 0.616(2) 0.0932(8) 0.0815(14) 0.088(2) Uani 0.342(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 0.065(4) 0.133(6) 0.067(3) -0.054(4) 0.029(3) -0.022(4) C2 0.043(2) 0.152(5) 0.044(2) -0.012(4) 0.0079(18) 0.011(5) C3 0.069(4) 0.105(5) 0.106(4) 0.068(4) 0.017(3) 0.021(3) C4 0.064(4) 0.066(4) 0.154(6) 0.032(4) 0.046(4) 0.025(3) C5 0.058(4) 0.061(4) 0.182(8) -0.051(5) 0.070(5) -0.016(3) C6 0.062(4) 0.131(6) 0.111(5) -0.080(5) 0.041(4) -0.036(4) C7 0.040(2) 0.210(7) 0.038(2) -0.001(5) 0.0107(19) 0.008(5) C8 0.060(4) 0.149(6) 0.083(4) 0.062(4) 0.036(3) 0.024(4) C9 0.046(3) 0.046(3) 0.187(7) 0.052(4) 0.033(4) 0.004(3) C10 0.066(4) 0.044(3) 0.170(7) -0.021(4) 0.047(5) 0.004(3) O1 0.0553(19) 0.061(2) 0.087(2) -0.0161(17) 0.0300(17) 0.0033(16) O2 0.0370(18) 0.110(3) 0.0463(17) 0.0074(17) 0.0033(14) 0.0078(18) O3 0.051(2) 0.058(2) 0.096(2) -0.0002(19) 0.0269(19) 0.0036(17) O4 0.0395(18) 0.102(3) 0.072(2) -0.028(2) 0.0187(17) -0.0133(19) O5 0.052(2) 0.069(2) 0.093(2) 0.0357(19) 0.0396(18) 0.0095(18) Ni1 0.0287(2) 0.0357(2) 0.0332(2) 0.0013(2) 0.01079(15) 0.0001(3) O6 0.0250(11) 0.0577(15) 0.0522(13) 0.013(2) 0.0158(10) 0.0019(18) O7 0.0261(11) 0.0459(15) 0.0476(13) -0.0088(16) 0.0166(10) -0.0011(17) O8 0.0343(14) 0.078(2) 0.0376(14) 0.0145(12) 0.0080(11) -0.0039(14) O9 0.0546(18) 0.0412(16) 0.0540(17) -0.0002(15) 0.0235(15) 0.0028(14) O10 0.0455(16) 0.0432(15) 0.0341(13) 0.0020(10) 0.0077(12) -0.0001(13) O11 0.074(2) 0.0380(16) 0.0445(15) -0.0050(14) 0.0221(16) -0.0094(15) N1 0.056(2) 0.062(3) 0.038(2) -0.0018(18) 0.0041(17) -0.006(2) O12 0.075(3) 0.062(2) 0.079(2) 0.0067(18) 0.0168(19) 0.0091(19) O13 0.154(4) 0.083(3) 0.053(2) -0.0049(19) 0.038(2) 0.019(3) O14 0.209(5) 0.110(3) 0.051(2) -0.002(2) 0.045(3) -0.080(4) N2 0.070(3) 0.042(2) 0.052(2) 0.0028(18) 0.019(2) 0.0026(19) O15 0.079(2) 0.0571(18) 0.0485(17) 0.0087(14) 0.0283(16) 0.0050(16) O16 0.108(3) 0.0551(18) 0.0523(17) -0.0013(14) 0.0428(18) -0.0218(18) O17 0.128(4) 0.066(2) 0.069(2) 0.0000(19) 0.002(2) -0.053(2) O18 0.126(6) 0.089(4) 0.055(3) -0.023(3) 0.033(4) -0.017(4) O18' 0.126(6) 0.089(4) 0.055(3) -0.023(3) 0.033(4) -0.017(4) 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 109.2(4) . . no O1 C1 H1A 109.8 . . no C2 C1 H1A 109.8 . . no O1 C1 H1B 109.8 . . no C2 C1 H1B 109.8 . . 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 108.1 . . no O2 C3 C4 112.4(4) . . no O2 C3 H3A 109.1 . . no C4 C3 H3A 109.1 . . no O2 C3 H3B 109.1 . . no C4 C3 H3B 109.1 . . no H3A C3 H3B 107.8 . . 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 109.3(5) . . no O3 C5 H5A 109.8 . . no C6 C5 H5A 109.8 . . no O3 C5 H5B 109.8 . . no C6 C5 H5B 109.8 . . no H5A C5 H5B 108.3 . . no O4 C6 C5 109.9(5) . . 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 107.7(4) . . no O4 C7 H7A 110.2 . . no C8 C7 H7A 110.2 . . no O4 C7 H7B 110.2 . . no C8 C7 H7B 110.2 . . no H7A C7 H7B 108.5 . . no O5 C8 C7 107.8(4) . . no O5 C8 H8A 110.1 . . no C7 C8 H8A 110.1 . . no O5 C8 H8B 110.1 . . no C7 C8 H8B 110.1 . . no H8A C8 H8B 108.5 . . no O5 C9 C10 107.2(4) . . no O5 C9 H9A 110.3 . . no C10 C9 H9A 110.3 . . no O5 C9 H9B 110.3 . . no C10 C9 H9B 110.3 . . no H9A C9 H9B 108.5 . . no O1 C10 C9 107.9(5) . . no O1 C10 H10A 110.1 . . no C9 C10 H10A 110.1 . . no O1 C10 H10B 110.1 . . no C9 C10 H10B 110.1 . . no H10A C10 H10B 108.4 . . no C10 O1 C1 114.6(5) . . no C2 O2 C3 113.9(4) . . no C4 O3 C5 112.5(5) . . no C7 O4 C6 116.3(5) . . no C8 O5 C9 115.6(5) . . no O6 Ni1 O7 175.07(15) . . no O6 Ni1 O11 93.13(15) . . no O7 Ni1 O11 90.16(13) . . no O6 Ni1 O8 86.83(10) . . no O7 Ni1 O8 89.48(10) . . no O11 Ni1 O8 90.41(12) . . no O6 Ni1 O9 90.54(13) . . no O7 Ni1 O9 86.46(12) . . no O11 Ni1 O9 174.38(13) . . no O8 Ni1 O9 94.05(12) . . no O6 Ni1 O10 91.48(10) . . no O7 Ni1 O10 92.29(10) . . no O11 Ni1 O10 88.22(12) . . no O8 Ni1 O10 177.76(12) . . no O9 Ni1 O10 87.43(11) . . no Ni1 O6 H6C 127(3) . . no Ni1 O6 H6D 125(3) . . no H6C O6 H6D 106.1(16) . . no Ni1 O7 H7C 120(2) . . no Ni1 O7 H7D 127(2) . . no H7C O7 H7D 105.9(16) . . no Ni1 O8 H8C 120(3) . . no Ni1 O8 H8D 125(3) . . no H8C O8 H8D 106.4(17) . . no Ni1 O9 H9C 112(3) . . no Ni1 O9 H9D 122(3) . . no H9C O9 H9D 106.8(17) . . no Ni1 O10 H10C 116(3) . . no Ni1 O10 H10D 121(3) . . no H10C O10 H10D 104.7(16) . . no Ni1 O11 H11C 116(3) . . no Ni1 O11 H11D 128(3) . . no H11C O11 H11D 106.5(17) . . no O14 N1 O12 119.5(4) . . no O14 N1 O13 123.7(5) . . no O12 N1 O13 116.8(4) . . no O17 N2 O16 118.9(4) . . no O17 N2 O15 121.5(4) . . no O16 N2 O15 119.6(4) . . no H18C O18 H18D 104.7(15) . . no H18C O18' H18D 67(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 1.440(6) . no C1 C2 1.453(9) . no C1 H1A 0.9700 . no C1 H1B 0.9700 . no C2 O2 1.400(6) . no C2 H2A 0.9700 . no C2 H2B 0.9700 . no C3 O2 1.449(7) . no C3 C4 1.494(8) . no C3 H3A 0.9700 . no C3 H3B 0.9700 . no C4 O3 1.380(7) . no C4 H4A 0.9700 . no C4 H4B 0.9700 . no C5 O3 1.430(7) . no C5 C6 1.451(9) . no C5 H5A 0.9700 . no C5 H5B 0.9700 . no C6 O4 1.420(7) . no C6 H6A 0.9700 . no C6 H6B 0.9700 . no C7 O4 1.416(8) . no C7 C8 1.473(10) . no C7 H7A 0.9700 . no C7 H7B 0.9700 . no C8 O5 1.416(7) . no C8 H8A 0.9700 . no C8 H8B 0.9700 . no C9 O5 1.433(7) . no C9 C10 1.479(10) . no C9 H9A 0.9700 . no C9 H9B 0.9700 . no C10 O1 1.412(7) . no C10 H10A 0.9700 . no C10 H10B 0.9700 . no Ni1 O6 2.035(2) . no Ni1 O7 2.037(2) . no Ni1 O11 2.040(3) . no Ni1 O8 2.045(2) . no Ni1 O9 2.058(3) . no Ni1 O10 2.062(2) . no O6 H6C 0.815(10) . no O6 H6D 0.809(10) . no O7 H7C 0.814(10) . no O7 H7D 0.817(10) . no O8 H8C 0.812(10) . no O8 H8D 0.813(10) . no O9 H9C 0.814(10) . no O9 H9D 0.815(10) . no O10 H10C 0.819(10) . no O10 H10D 0.823(10) . no O11 H11C 0.814(10) . no O11 H11D 0.816(10) . no N1 O14 1.194(5) . no N1 O12 1.228(5) . no N1 O13 1.229(4) . no N2 O17 1.234(4) . no N2 O16 1.238(4) . no N2 O15 1.240(4) . no O18 H18C 0.822(7) . no O18 H18D 0.820(7) . no O18' H18C 0.88(8) . no O18' H18D 1.37(6) . 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 0.815(10) 2.019(11) 2.829(5) 172(4) . O6 H6D O5 0.809(10) 1.99(2) 2.744(4) 155(4) . O7 H7C O4 0.814(10) 1.993(14) 2.791(4) 167(4) 1_655 O7 H7D O1 0.817(10) 1.954(12) 2.766(4) 173(3) 1_655 O8 H8C O2 0.812(10) 2.069(18) 2.852(4) 162(5) . O8 H8D O13 0.813(10) 2.120(13) 2.926(5) 171(4) 1_554 O9 H9C O16 0.814(10) 1.958(16) 2.750(4) 164(4) 2_656 O9 H9D O14 0.815(10) 2.071(18) 2.841(5) 157(4) . O10 H10C O12 0.819(10) 1.987(16) 2.777(4) 162(3) . O10 H10D O17 0.823(10) 1.936(14) 2.748(5) 169(3) . O11 H11C O15 0.814(10) 1.972(12) 2.783(4) 174(5) . O11 H11D O18 0.816(10) 1.883(13) 2.693(6) 172(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 O1 C1 C2 O2 77.8(5) . . . . no O2 C3 C4 O3 57.0(6) . . . . no O3 C5 C6 O4 -71.3(6) . . . . no O4 C7 C8 O5 68.3(5) . . . . no O5 C9 C10 O1 -63.2(6) . . . . no C9 C10 O1 C1 178.8(5) . . . . no C2 C1 O1 C10 -163.8(5) . . . . no C1 C2 O2 C3 -167.4(4) . . . . no C4 C3 O2 C2 80.0(5) . . . . no C3 C4 O3 C5 172.5(5) . . . . no C6 C5 O3 C4 164.8(5) . . . . no C8 C7 O4 C6 -166.9(4) . . . . no C5 C6 O4 C7 162.3(4) . . . . no C7 C8 O5 C9 -163.2(5) . . . . no C10 C9 O5 C8 165.9(5) . . . . no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168308411