#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/50/2105021.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_2105021 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 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-I 2y' _symmetry_space_group_name_H-M 'I 1 2/m 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 101.68(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 12.379(2) _cell_length_b 12.558(2) _cell_length_c 8.1200(10) _cell_measurement_reflns_used 1446 _cell_measurement_temperature 303(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.00 _cell_volume 1236.2(3) _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 303(2) _diffrn_detector_area_resol_mean 18 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _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 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0415 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2774 _diffrn_reflns_theta_full 27.34 _diffrn_reflns_theta_max 27.34 _diffrn_reflns_theta_min 2.34 _exptl_absorpt_coefficient_mu 0.868 _exptl_absorpt_correction_T_max 0.9579 _exptl_absorpt_correction_T_min 0.7510 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 2006)' _exptl_crystal_colour 'pale green' _exptl_crystal_density_diffrn 1.470 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'elongated parallelepiped' _exptl_crystal_F_000 580 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.368 _refine_diff_density_min -0.343 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 138 _refine_ls_number_reflns 1457 _refine_ls_number_restraints 28 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0703 _refine_ls_R_factor_gt 0.0501 _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^)+(0.0920P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1330 _refine_ls_wR_factor_ref 0.1444 _reflns_number_gt 1130 _reflns_number_total 1457 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL k06335 in B2(1) CELL 0.71073 30.632 12.594 55.955 90.00 129.46 90.00 ZERR 28 0.003 0.001 0.005 0.00 0.01 0.00 LATT -6 SYMM - X, 1/2 + Y, - Z SFAC C H N Ni O UNIT 280 1008 56 28 532 LIST 4 TWIN -1 0 0 0 -1 0 0 0 -1 TEMP -183 SIZE 0.60 0.25 0.20 ACTA BOND BOND $H CONF WPDB L.S. 10 FMAP 2 PLAN 10 OMIT -2 55 HTAB EQIV $2 X, Y, Z-1 rem hydrogen bond interaction found in the 1-D chains HTAB_7 O6_1 O2_$2 HTAB_7 O6_1 O5_$2 HTAB O7_1 O1_1 HTAB O7_1 O4_1 HTAB O10_1 O3_1 HTAB O6_2 O2_1 HTAB O6_2 O5_1 HTAB O7_2 O1_2 HTAB O7_2 O4_2 HTAB O10_2 O3_2 HTAB O6_3 O2'_2 HTAB O6_3 O5'_2 HTAB O7_3 O1_3 HTAB O7_3 O4_3 HTAB O10_3 O3_3 HTAB O6_4 O2_3 HTAB O6_4 O5_3 HTAB O7_4 O1_4 HTAB O7_4 O4_4 HTAB O10_4 O3_4 HTAB O6_5 O2_4 HTAB O6_5 O5_4 HTAB O7_5 O1_5 HTAB O7_5 O4_5 HTAB O10_5 O3_5 HTAB O6_6 O2_5 HTAB O6_6 O5_5 HTAB O7_6 O1_6 HTAB O7_6 O4_6 HTAB O10_6 O3_6 HTAB O6_7 O2_6 HTAB O6_7 O5_6 HTAB O7_7 O1_7 HTAB O7_7 O4_7 HTAB O10_7 O3_7 rem hydrogen bond interaction found in the 2-D planes EQIV $3 -X+1/2, Y-1/2, -Z+1/2 EQIV $4 -X+1, Y+1/2, -Z EQIV $5 -X+1/2, Y+1/2, -Z+1/2 EQIV $6 -X+1, Y-1/2, -Z+1 EQIV $7 -X+1, Y+1/2, -Z+1 EQIV $8 -X+1/2, Y+1/2, -Z+3/2 EQIV $9 -X+1/2, Y-1/2, -Z+3/2 HTAB O8_1 O15_1 HTAB O8_1 O18_1 HTAB O9_1 O12_1 HTAB O9_1 O18_1 HTAB O10_1 O14_1 HTAB O11_1 O17_1 HTAB O11_1 O18'_1 HTAB_6 O19_1 O16_$3 HTAB_6 O18_1 O16_$5 HTAB O8_2 O15_2 HTAB O8_2 O18'_2 HTAB O9_2 O12'_2 HTAB O9_2 O18'_2 HTAB O10_2 O14'_2 HTAB O11_2 O17_2 HTAB O11_2 O19'_2 HTAB_5 O18_2 O16_$3 HTAB_1 O19_2 O14_$4 HTAB_5 O19_2 O16_$5 HTAB O8_3 O15_3 HTAB O8_3 O19_3 HTAB O9_3 O12_3 HTAB O9_3 O19_3 HTAB O10_3 O14_3 HTAB O11_3 O17_3 HTAB O11_3 O18_3 HTAB_4 O18_3 O16_$5 HTAB_7 O19_3 O14_$6 HTAB_4 O19_3 O16_$3 HTAB O8_4 O15_4 HTAB O8_4 O19_4 HTAB O9_4 O12_4 HTAB O9_4 O19_4 HTAB O10_4 O14_4 HTAB O11_4 O17_4 HTAB O11_4 O18_4 HTAB_3 O18_4 O16_$3 HTAB_6 O19_4 O14_$7 HTAB_3 O19_4 O16_$5 HTAB O8_5 O15_5 HTAB O8_5 O19_5 HTAB O9_5 O12_5 HTAB O9_5 O19_5 HTAB O10_5 O14_5 HTAB O11_5 O17_5 HTAB O11_5 O18_5 HTAB_2 O18_5 O16_$5 HTAB_5 O19_5 O14_$6 HTAB_2 O19_5 O16_$3 HTAB O8_6 O17_6 HTAB O8_6 O19_6 HTAB O9_6 O12_6 HTAB O9_6 O19_6 HTAB O10_6 O14_6 HTAB O11_6 O15_6 HTAB O11_6 O18_6 HTAB_1 O18_6 O16_$3 HTAB_4 O19_6 O14_$7 HTAB_1 O19_6 O16_$5 HTAB O8_7 O15_7 HTAB O8_7 O19_7 HTAB O9_7 O12_7 HTAB O9_7 O19_7 HTAB O10_7 O14_7 HTAB O11_7 O17_7 HTAB O11_7 O18_7 HTAB_7 O18_7 O16_$8 HTAB_3 O19_7 O14_$6 HTAB_7 O19_7 O16_$9 WGHT 0.050000 BASF 0.51159 FVAR 0.07501 0.56602 0.58377 0.61277 0.57650 0.69938 0.58840 FVAR 0.57417 0.68365 0.55528 0.72119 0.02536 0.02611 0.01760 FVAR 0.00445 0.01332 0.01257 0.03703 0.01944 0.02057 0.00660 FVAR 0.01868 0.00946 0.04443 0.01350 0.03473 -0.00550 0.03203 FVAR -0.00885 0.03368 0.02351 0.02188 -0.00970 0.02028 -0.01571 FVAR 0.01603 0.03656 0.01787 0.00027 0.00866 -0.00375 0.01587 FVAR 0.03021 0.01493 0.00243 0.00676 -0.00120 0.02371 0.01917 FVAR 0.01989 0.00501 0.01386 0.00519 0.02757 0.01282 0.02224 FVAR 0.00098 0.01686 0.00238 0.01792 0.02215 0.01683 -0.00360 FVAR 0.00921 -0.00722 0.01560 0.02863 0.01874 -0.00112 0.01080 FVAR -0.00318 0.02127 0.02075 0.02126 0.00172 0.01564 0.00331 FVAR 0.02693 0.01715 0.02236 0.00356 0.01650 -0.00112 0.02381 FVAR 0.02303 0.01554 -0.00309 0.01213 -0.00519 0.01797 0.02230 FVAR 0.01385 0.00269 0.00834 -0.00004 0.01666 0.01708 0.01539 FVAR -0.00318 0.00877 -0.00039 0.01253 0.01160 0.01095 0.00002 FVAR 0.00775 -0.00023 0.01721 0.01593 0.01268 0.00192 0.01041 FVAR 0.00317 0.01428 0.02730 0.01238 0.00299 0.00910 0.00185 FVAR 0.01470 0.01432 0.01729 -0.00124 0.01004 -0.00088 0.01569 FVAR 0.01366 0.02147 0.00295 0.01094 0.00243 0.01773 0.01730 FVAR 0.01620 -0.00267 0.01130 -0.00171 0.01667 0.01352 0.01955 FVAR 0.00012 0.01076 0.00208 0.01989 0.03140 0.02342 0.00355 FVAR 0.01521 -0.00092 0.02496 0.02084 0.04070 -0.00107 0.02056 FVAR -0.00379 0.01433 0.05397 0.04894 0.00946 0.01395 -0.00111 FVAR 0.02474 0.02665 0.03815 -0.00951 0.02211 -0.00479 0.01969 FVAR 0.03204 0.02458 0.00936 0.01585 0.00663 0.03128 0.02936 FVAR 0.03611 -0.01310 0.02349 -0.00720 0.01606 0.03584 0.05018 FVAR 0.00832 0.01641 0.00053 0.01901 0.02898 0.02701 -0.00319 FVAR 0.01555 -0.00036 0.01732 0.04073 0.02041 0.00264 0.01201 FVAR 0.00041 0.01980 0.03079 0.03417 -0.00898 0.01819 -0.00057 FVAR 0.02392 0.05218 0.05841 0.02148 0.03038 0.01435 0.02392 FVAR 0.03632 0.04267 0.01135 0.02124 0.00420 0.01843 0.01309 FVAR 0.01781 -0.00074 0.00912 -0.00143 0.02475 0.01338 0.03630 FVAR 0.00528 0.02008 -0.00069 0.02233 0.02352 0.04809 0.00283 FVAR 0.02589 0.00459 0.02374 0.01303 0.03921 -0.00452 0.01884 FVAR 0.00496 0.04436 0.01398 0.03816 -0.00269 0.02466 0.00137 FVAR 0.02536 0.01411 0.03393 0.00058 0.01750 -0.00019 RESI 1 MOL rem 15-crown-5 molecule PART 2 AFIX 6 C1' 1 0.268346 0.837279 -0.052123 -21.00000 121.00000 131.00000 = 141.00000 151.00000 161.00000 171.00000 REM AFIX 23 H11 2 0.269807 0.835010 -0.033941 -21.00000 -1.20000 H12 2 0.229559 0.857341 -0.070511 -21.00000 -1.20000 REM AFIX 0 C2' 1 0.309794 0.916290 -0.046950 -21.00000 181.00000 191.00000 = 201.00000 211.00000 221.00000 231.00000 REM AFIX 23 H21 2 0.310210 0.915106 -0.064496 -21.00000 -1.20000 H22 2 0.299198 0.988597 -0.045329 -21.00000 -1.20000 REM AFIX 0 C3' 1 0.409391 0.954514 -0.011925 -21.00000 241.00000 251.00000 = 261.00000 271.00000 281.00000 291.00000 REM AFIX 23 H31 2 0.409207 1.023124 -0.003354 -21.00000 -1.20000 H32 2 0.403422 0.969244 -0.031198 -21.00000 -1.20000 REM AFIX 0 C4' 1 0.465165 0.901352 0.010867 -21.00000 301.00000 311.00000 = 321.00000 331.00000 341.00000 351.00000 REM AFIX 23 H41 2 0.496214 0.953956 0.020866 -21.00000 -1.20000 H42 2 0.466663 0.865405 0.027110 -21.00000 -1.20000 REM AFIX 0 C5' 1 0.517691 0.754878 0.011803 -21.00000 361.00000 371.00000 = 381.00000 391.00000 401.00000 411.00000 REM AFIX 23 H51 2 0.550718 0.793177 0.029919 -21.00000 -1.20000 H52 2 0.527693 0.730132 -0.000968 -21.00000 -1.20000 REM AFIX 0 C6' 1 0.504518 0.660582 0.022750 -21.00000 421.00000 431.00000 = 441.00000 451.00000 461.00000 471.00000 REM AFIX 23 H61 2 0.537924 0.613438 0.035415 -21.00000 -1.20000 H62 2 0.494695 0.684469 0.035668 -21.00000 -1.20000 REM AFIX 0 C7' 1 0.444648 0.511088 0.005041 -21.00000 481.00000 491.00000 = 501.00000 511.00000 521.00000 531.00000 REM AFIX 23 H71 2 0.449970 0.525007 0.024157 -21.00000 -1.20000 H72 2 0.470357 0.452642 0.009303 -21.00000 -1.20000 REM AFIX 0 C8' 1 0.384522 0.479106 -0.020516 -21.00000 541.00000 551.00000 = 561.00000 571.00000 581.00000 591.00000 REM AFIX 23 H81 2 0.377607 0.473410 -0.040323 -21.00000 -1.20000 H82 2 0.376540 0.409377 -0.015854 -21.00000 -1.20000 REM AFIX 0 C9' 1 0.290300 0.549638 -0.048608 -21.00000 601.00000 611.00000 = 621.00000 631.00000 641.00000 651.00000 REM AFIX 23 H91 2 0.274237 0.486941 -0.045962 -21.00000 -1.20000 H92 2 0.285291 0.539997 -0.067784 -21.00000 -1.20000 REM AFIX 0 C10' 1 0.260444 0.648689 -0.050921 -21.00000 661.00000 671.00000 = 681.00000 691.00000 701.00000 711.00000 REM AFIX 23 H101 2 0.219217 0.642075 -0.067946 -21.00000 -1.20000 H102 2 0.267132 0.660920 -0.031342 -21.00000 -1.20000 REM AFIX 0 O1' 5 0.282816 0.734483 -0.056853 -21.00000 721.00000 731.00000 = 741.00000 751.00000 761.00000 771.00000 O2' 5 0.364397 0.888847 -0.018840 -21.00000 781.00000 791.00000 = 801.00000 811.00000 821.00000 831.00000 O3' 5 0.470233 0.826226 -0.006138 -21.00000 841.00000 851.00000 = 861.00000 871.00000 881.00000 891.00000 O4' 5 0.458127 0.604710 -0.003669 -21.00000 901.00000 911.00000 = 921.00000 931.00000 941.00000 951.00000 O5' 5 0.348866 0.559588 -0.022685 -21.00000 961.00000 971.00000 = 981.00000 991.00000 1001.00000 1011.00000 AFIX 0 PART 1 SAME 0.03 C1_3 > O5_3 C1 1 0.272358 0.615358 -0.050243 21.00000 121.00000 131.00000 = 141.00000 149.00000 161.00000 169.00000 AFIX 23 H1A 2 0.233407 0.593589 -0.068037 21.00000 -1.20000 H1B 2 0.274955 0.621376 -0.031733 21.00000 -1.20000 AFIX 0 C2 1 0.314754 0.534075 -0.044659 21.00000 181.00000 191.00000 = 201.00000 209.00000 221.00000 229.00000 AFIX 23 H2A 2 0.306384 0.463236 -0.040766 21.00000 -1.20000 H2B 2 0.312643 0.529152 -0.063028 21.00000 -1.20000 AFIX 0 C3 1 0.415194 0.500039 -0.010027 21.00000 241.00000 251.00000 = 261.00000 269.00000 281.00000 289.00000 AFIX 23 H3A 2 0.409957 0.480362 -0.028835 21.00000 -1.20000 H3B 2 0.414941 0.434134 -0.000472 21.00000 -1.20000 AFIX 0 C4 1 0.471344 0.556918 0.012634 21.00000 301.00000 311.00000 = 321.00000 329.00000 341.00000 349.00000 AFIX 23 H4A 2 0.472505 0.594500 0.028569 21.00000 -1.20000 H4B 2 0.503050 0.505661 0.023064 21.00000 -1.20000 AFIX 0 C5 1 0.520627 0.701515 0.013690 21.00000 361.00000 371.00000 = 381.00000 389.00000 401.00000 409.00000 AFIX 23 H5A 2 0.531937 0.730801 0.001917 21.00000 -1.20000 H5B 2 0.553272 0.661773 0.031578 21.00000 -1.20000 AFIX 0 C6 1 0.506231 0.794739 0.025807 21.00000 421.00000 431.00000 = 441.00000 449.00000 461.00000 469.00000 AFIX 23 H6A 2 0.498106 0.767546 0.039222 21.00000 -1.20000 H6B 2 0.538411 0.844821 0.037989 21.00000 -1.20000 AFIX 0 C7 1 0.443910 0.940407 0.007382 21.00000 481.00000 491.00000 = 501.00000 509.00000 521.00000 529.00000 AFIX 23 H7A 2 0.471614 0.996977 0.013305 21.00000 -1.20000 H7B 2 0.445299 0.926276 0.025260 21.00000 -1.20000 AFIX 0 C8 1 0.384631 0.976322 -0.020350 21.00000 541.00000 551.00000 = 561.00000 569.00000 581.00000 589.00000 AFIX 23 H8A 2 0.376841 1.048360 -0.016791 21.00000 -1.20000 H8B 2 0.380715 0.977614 -0.039325 21.00000 -1.20000 AFIX 0 C9 1 0.289428 0.902162 -0.051718 21.00000 601.00000 611.00000 = 621.00000 629.00000 641.00000 649.00000 AFIX 23 H9A 2 0.289248 0.904784 -0.069464 21.00000 -1.20000 H9B 2 0.269759 0.966060 -0.052471 21.00000 -1.20000 AFIX 0 C10 1 0.259533 0.803290 -0.053588 21.00000 661.00000 671.00000 = 681.00000 689.00000 701.00000 709.00000 AFIX 23 H10A 2 0.263446 0.795935 -0.034689 21.00000 -1.20000 H10B 2 0.218789 0.806904 -0.071741 21.00000 -1.20000 AFIX 0 O1 5 0.285658 0.714027 -0.056491 21.00000 721.00000 731.00000 = 741.00000 749.00000 761.00000 769.00000 O2 5 0.369992 0.568245 -0.018244 21.00000 781.00000 791.00000 = 801.00000 809.00000 821.00000 829.00000 O3 5 0.475203 0.631075 -0.005405 21.00000 841.00000 851.00000 = 861.00000 869.00000 881.00000 889.00000 O4 5 0.457714 0.846679 -0.000643 21.00000 901.00000 911.00000 = 921.00000 929.00000 941.00000 949.00000 O5 5 0.346100 0.900024 -0.023422 21.00000 961.00000 971.00000 = 981.00000 989.00000 1001.00000 1009.00000 PART 2 rem [Ni(H2O)6]2+ ion SAME 0.015 Ni3_3 > O11_3 NI1' 4 0.375414 0.717933 -0.093283 -41.00000 1021.00000 1031.00000 = 1041.00000 1049.00000 1061.00000 1069.00000 O6' 5 0.387445 0.730905 -0.124958 -41.00000 1081.00000 1091.00000 = 1101.00000 1111.00000 1121.00000 1131.00000 O7' 5 0.367495 0.693066 -0.059914 -41.00000 1141.00000 1151.00000 = 1161.00000 1171.00000 1181.00000 1191.00000 O8' 5 0.312743 0.606263 -0.121521 -41.00000 1201.00000 1211.00000 = 1221.00000 1231.00000 1241.00000 1251.00000 O9' 5 0.435905 0.598785 -0.071534 -41.00000 1261.00000 1271.00000 = 1281.00000 1291.00000 1301.00000 1311.00000 O10' 5 0.437004 0.828241 -0.065136 -41.00000 1321.00000 1331.00000 = 1341.00000 1351.00000 1361.00000 1371.00000 O11' 5 0.314998 0.832247 -0.114974 -41.00000 1381.00000 1391.00000 = 1401.00000 1411.00000 1421.00000 1431.00000 PART 1 SAME 0.015 Ni3_3 > O11_3 NI1 4 0.380754 0.737981 -0.091662 41.00000 1021.00000 1031.00000 = 1041.00000 1051.00000 1061.00000 1071.00000 O6 5 0.395066 0.719181 -0.122567 41.00000 1081.00000 1091.00000 = 1101.00000 1109.00000 1121.00000 1129.00000 H6C 2 10.375669 10.665196 9.866218 11.00000 -1.50000 H6D 2 10.380404 10.761978 9.860413 11.00000 -1.50000 O7 5 0.371779 0.758399 -0.058881 41.00000 1141.00000 1151.00000 = 1161.00000 1169.00000 1181.00000 1189.00000 H7C 2 10.396667 10.777982 9.959660 11.00000 -1.50000 H7D 2 10.342793 10.745344 9.941741 11.00000 -1.50000 O8 5 0.315684 0.841934 -0.120607 41.00000 1201.00000 1211.00000 = 1221.00000 1229.00000 1241.00000 1249.00000 H8C 2 10.328554 10.907660 9.884398 11.00000 -1.50000 H8D 2 10.292747 10.847268 9.882463 11.00000 -1.50000 O9 5 0.438085 0.858675 -0.070772 41.00000 1261.00000 1271.00000 = 1281.00000 1289.00000 1301.00000 1309.00000 H9C 2 10.465951 10.848186 9.931020 11.00000 -1.50000 H9D 2 10.423908 10.913312 9.920580 11.00000 -1.50000 O10 5 0.445785 0.631219 -0.063214 41.00000 1321.00000 1331.00000 = 1341.00000 1349.00000 1361.00000 1369.00000 H10C 2 10.443784 10.634190 9.951318 11.00000 -1.50000 H10D 2 10.471992 10.651711 9.941051 11.00000 -1.50000 O11 5 0.325812 0.613921 -0.111624 41.00000 1381.00000 1391.00000 = 1401.00000 1409.00000 1421.00000 1429.00000 H11C 2 10.287333 10.638514 9.877398 11.00000 -1.50000 H11D 2 10.322211 10.556396 9.889089 11.00000 -1.50000 PART 2 rem nitrate ions SAME 0.02 N1_3 > O14_3 N1' 3 0.572239 0.725387 -0.036102 -61.00000 1441.00000 1451.00000 = 1461.00000 1471.00000 1481.00000 1491.00000 O12' 5 0.550613 0.636402 -0.043013 -61.00000 1501.00000 1511.00000 = 1521.00000 1531.00000 1541.00000 1551.00000 O13' 5 0.624846 0.740694 -0.014945 -61.00000 1561.00000 1571.00000 = 1581.00000 1591.00000 1601.00000 1611.00000 O14' 5 0.539169 0.806402 -0.050250 -61.00000 1621.00000 1631.00000 = 1641.00000 1651.00000 1661.00000 1671.00000 PART 1 SAME 0.02 N1_3 > O14_3 N1 3 0.577519 0.761073 -0.035403 61.00000 1441.00000 1451.00000 = 1461.00000 1469.00000 1481.00000 1489.00000 O12 5 0.547607 0.840388 -0.050786 61.00000 1501.00000 1511.00000 = 1521.00000 1529.00000 1541.00000 1549.00000 O13 5 0.629525 0.767427 -0.017584 61.00000 1561.00000 1571.00000 = 1581.00000 1589.00000 1601.00000 1609.00000 O14 5 0.553891 0.673907 -0.039430 61.00000 1621.00000 1631.00000 = 1641.00000 1649.00000 1661.00000 1669.00000 PART 0 SAME 0.02 N1_3 > O14_3 N2 3 0.195819 0.709210 -0.130476 11.00000 2161.00000 2171.00000 = 2181.00000 2191.00000 2201.00000 2211.00000 O15 5 0.214379 0.796869 -0.130359 11.00000 2221.00000 2231.00000 = 2241.00000 2251.00000 2261.00000 2271.00000 O16 5 0.149115 0.707336 -0.135344 11.00000 2281.00000 2291.00000 = 2301.00000 2311.00000 2321.00000 2331.00000 O17 5 0.220195 0.624087 -0.126275 11.00000 2221.00000 2231.00000 = 2241.00000 2249.00000 2261.00000 2269.00000 rem lattice water molecules PART 1 O18 5 0.364449 1.025307 -0.088086 101.00000 2401.00000 2411.00000 = 2421.00000 2431.00000 2441.00000 2451.00000 H18C 2 10.349602 11.085311 9.908566 11.00000 -1.50000 H18D 2 10.378567 11.062117 9.898009 11.00000 -1.50000 O19 5 0.371505 0.419529 -0.099954 81.00000 2461.00000 2471.00000 = 2481.00000 2491.00000 2501.00000 2511.00000 H19C 2 10.371056 10.353453 9.901540 11.00000 -1.50000 H19D 2 10.380273 10.425143 9.923347 11.00000 -1.50000 PART 2 O18' 5 0.374697 0.427289 -0.085698 -81.00000 2401.00000 2411.00000 = 2421.00000 2429.00000 2441.00000 2449.00000 O19' 5 0.373632 1.035682 -0.098911 -101.00000 2461.00000 2471.00000 = 2481.00000 2489.00000 2501.00000 2509.00000 RESI 2 MOL rem 15-crown-5 molecule PART 2 AFIX 6 C1' 1 0.267944 0.830454 0.092430 -31.00000 121.00000 131.00000 = 141.00000 151.00000 161.00000 171.00000 REM AFIX 23 H11 2 0.272732 0.823519 0.111603 -31.00000 -1.20000 H12 2 0.227547 0.844644 0.075015 -31.00000 -1.20000 REM AFIX 0 C2' 1 0.303690 0.920523 0.095662 -31.00000 181.00000 191.00000 = 201.00000 211.00000 221.00000 231.00000 REM AFIX 23 H21 2 0.298758 0.927860 0.076452 -31.00000 -1.20000 H22 2 0.292098 0.987947 0.099289 -31.00000 -1.20000 REM AFIX 0 C3' 1 0.401716 0.971316 0.125628 -31.00000 241.00000 251.00000 = 261.00000 271.00000 281.00000 291.00000 REM AFIX 23 H31 2 0.398891 1.040001 0.133164 -31.00000 -1.20000 H32 2 0.393604 0.983879 0.105683 -31.00000 -1.20000 REM AFIX 0 C4' 1 0.460213 0.926691 0.148778 -31.00000 301.00000 311.00000 = 321.00000 331.00000 341.00000 351.00000 REM AFIX 23 H41 2 0.488588 0.982940 0.155664 -31.00000 -1.20000 H42 2 0.465474 0.900198 0.167115 -31.00000 -1.20000 REM AFIX 0 C5' 1 0.515531 0.775750 0.155727 -31.00000 361.00000 371.00000 = 381.00000 391.00000 401.00000 411.00000 REM AFIX 23 H51 2 0.545776 0.819869 0.173392 -31.00000 -1.20000 H52 2 0.529767 0.748604 0.145203 -31.00000 -1.20000 REM AFIX 0 C6' 1 0.504565 0.682769 0.168142 -31.00000 421.00000 431.00000 = 441.00000 451.00000 461.00000 471.00000 REM AFIX 23 H61 2 0.539047 0.638766 0.181731 -31.00000 -1.20000 H62 2 0.493230 0.707728 0.180278 -31.00000 -1.20000 REM AFIX 0 C7' 1 0.448621 0.529586 0.151808 -31.00000 481.00000 491.00000 = 501.00000 511.00000 521.00000 531.00000 REM AFIX 23 H71 2 0.450106 0.546923 0.169572 -31.00000 -1.20000 H72 2 0.477423 0.474537 0.158464 -31.00000 -1.20000 REM AFIX 0 C8' 1 0.390917 0.489268 0.125248 -31.00000 541.00000 551.00000 = 561.00000 571.00000 581.00000 591.00000 REM AFIX 23 H81 2 0.386684 0.485630 0.106191 -31.00000 -1.20000 H82 2 0.384932 0.417365 0.129851 -31.00000 -1.20000 REM AFIX 0 C9' 1 0.295615 0.546846 0.092453 -31.00000 601.00000 611.00000 = 621.00000 631.00000 641.00000 651.00000 REM AFIX 23 H91 2 0.279027 0.479828 0.092707 -31.00000 -1.20000 H92 2 0.296735 0.544152 0.075166 -31.00000 -1.20000 REM AFIX 0 C10' 1 0.261754 0.640507 0.089028 -31.00000 661.00000 671.00000 = 681.00000 691.00000 701.00000 711.00000 REM AFIX 23 H101 2 0.221795 0.632441 0.070177 -31.00000 -1.20000 H102 2 0.263056 0.645252 0.107132 -31.00000 -1.20000 REM AFIX 0 O1' 5 0.285156 0.734410 0.086842 -31.00000 721.00000 731.00000 = 741.00000 751.00000 761.00000 771.00000 O2' 5 0.361668 0.897968 0.121302 -31.00000 781.00000 791.00000 = 801.00000 811.00000 821.00000 831.00000 O3' 5 0.467978 0.841221 0.134747 -31.00000 841.00000 851.00000 = 861.00000 871.00000 881.00000 891.00000 O4' 5 0.459762 0.622225 0.141842 -31.00000 901.00000 911.00000 = 921.00000 931.00000 941.00000 951.00000 O5' 5 0.351079 0.562253 0.121271 -31.00000 961.00000 971.00000 = 981.00000 991.00000 1001.00000 1011.00000 AFIX 0 PART 1 SAME 0.03 C1_3 > O5_3 C1 1 0.270067 0.616713 0.090793 31.00000 121.00000 131.00000 = 141.00000 149.00000 161.00000 169.00000 AFIX 23 H1A 2 0.232076 0.595857 0.071816 31.00000 -1.20000 H1B 2 0.269229 0.618360 0.108186 31.00000 -1.20000 AFIX 0 C2 1 0.313378 0.536932 0.097479 31.00000 181.00000 191.00000 = 201.00000 209.00000 221.00000 229.00000 AFIX 23 H2A 2 0.304510 0.466013 0.101043 31.00000 -1.20000 H2B 2 0.312622 0.531944 0.079562 31.00000 -1.20000 AFIX 0 C3 1 0.413557 0.500969 0.132838 31.00000 241.00000 251.00000 = 261.00000 269.00000 281.00000 289.00000 AFIX 23 H3A 2 0.407750 0.476427 0.114189 31.00000 -1.20000 H3B 2 0.415103 0.437870 0.143907 31.00000 -1.20000 AFIX 0 C4 1 0.467214 0.561151 0.153239 31.00000 301.00000 311.00000 = 321.00000 329.00000 341.00000 349.00000 AFIX 23 H4A 2 0.468387 0.599985 0.169022 31.00000 -1.20000 H4B 2 0.499493 0.511126 0.164116 31.00000 -1.20000 AFIX 0 C5 1 0.518599 0.707994 0.154844 31.00000 361.00000 371.00000 = 381.00000 389.00000 401.00000 409.00000 AFIX 23 H5A 2 0.528964 0.736389 0.142544 31.00000 -1.20000 H5B 2 0.551737 0.668862 0.172641 31.00000 -1.20000 AFIX 0 C6 1 0.506291 0.799137 0.166881 31.00000 421.00000 431.00000 = 441.00000 449.00000 461.00000 469.00000 AFIX 23 H6A 2 0.499425 0.772926 0.180918 31.00000 -1.20000 H6B 2 0.538909 0.848373 0.178629 31.00000 -1.20000 AFIX 0 C7 1 0.444878 0.947412 0.149804 31.00000 481.00000 491.00000 = 501.00000 509.00000 521.00000 529.00000 AFIX 23 H7A 2 0.471148 1.004729 0.154114 31.00000 -1.20000 H7B 2 0.449761 0.934537 0.168834 31.00000 -1.20000 AFIX 0 C8 1 0.385260 0.980104 0.124028 31.00000 541.00000 551.00000 = 561.00000 569.00000 581.00000 589.00000 AFIX 23 H8A 2 0.377595 1.050838 0.128367 31.00000 -1.20000 H8B 2 0.378765 0.984020 0.104312 31.00000 -1.20000 AFIX 0 C9 1 0.291116 0.908422 0.094354 31.00000 601.00000 611.00000 = 621.00000 629.00000 641.00000 649.00000 AFIX 23 H9A 2 0.288818 0.915408 0.075958 31.00000 -1.20000 H9B 2 0.272708 0.971078 0.095272 31.00000 -1.20000 AFIX 0 C10 1 0.261502 0.806401 0.092176 31.00000 661.00000 671.00000 = 681.00000 689.00000 701.00000 709.00000 AFIX 23 H10A 2 0.267978 0.794658 0.111708 31.00000 -1.20000 H10B 2 0.220268 0.811953 0.075048 31.00000 -1.20000 AFIX 0 O1 5 0.284358 0.720562 0.086669 31.00000 721.00000 731.00000 = 741.00000 749.00000 761.00000 769.00000 O2 5 0.367166 0.569405 0.123863 31.00000 781.00000 791.00000 = 801.00000 809.00000 821.00000 829.00000 O3 5 0.472228 0.634232 0.135839 31.00000 841.00000 851.00000 = 861.00000 869.00000 881.00000 889.00000 O4 5 0.457339 0.852859 0.141116 31.00000 901.00000 911.00000 = 921.00000 929.00000 941.00000 949.00000 O5 5 0.349014 0.902183 0.121890 31.00000 961.00000 971.00000 = 981.00000 989.00000 1001.00000 1009.00000 PART 2 rem [Ni(H2O)6]2+ ion SAME 0.015 Ni3_3 > O11_3 NI2' 4 0.376738 0.721299 0.049761 -51.00000 1021.00000 1031.00000 = 1041.00000 1049.00000 1061.00000 1069.00000 O6' 5 0.388751 0.733525 0.017813 -51.00000 1081.00000 1091.00000 = 1101.00000 1111.00000 1121.00000 1131.00000 O7' 5 0.368340 0.700697 0.082994 -51.00000 1141.00000 1151.00000 = 1161.00000 1171.00000 1181.00000 1191.00000 O8' 5 0.310800 0.615234 0.021844 -51.00000 1201.00000 1211.00000 = 1221.00000 1231.00000 1241.00000 1251.00000 O9' 5 0.433077 0.599155 0.070846 -51.00000 1261.00000 1271.00000 = 1281.00000 1291.00000 1301.00000 1311.00000 O10' 5 0.441952 0.825056 0.077489 -51.00000 1321.00000 1331.00000 = 1341.00000 1351.00000 1361.00000 1371.00000 O11' 5 0.320805 0.843801 0.028374 -51.00000 1381.00000 1391.00000 = 1401.00000 1411.00000 1421.00000 1431.00000 PART 1 SAME 0.015 Ni3_3 > O11_3 NI2 4 0.377578 0.741744 0.050308 51.00000 1021.00000 1031.00000 = 1041.00000 1051.00000 1061.00000 1071.00000 O6 5 0.392173 0.722737 0.019594 51.00000 1081.00000 1091.00000 = 1101.00000 1109.00000 1121.00000 1129.00000 H6C 2 10.375669 10.665196 10.009068 11.00000 -1.50000 H6D 2 10.380404 10.761978 10.003270 11.00000 -1.50000 O7 5 0.368455 0.765870 0.082833 51.00000 1141.00000 1151.00000 = 1161.00000 1169.00000 1181.00000 1189.00000 H7C 2 10.396667 10.777982 10.102510 11.00000 -1.50000 H7D 2 10.342793 10.745344 10.084394 11.00000 -1.50000 O8 5 0.314327 0.849944 0.021016 51.00000 1201.00000 1211.00000 = 1221.00000 1229.00000 1241.00000 1249.00000 H8C 2 10.328554 10.907660 10.027308 11.00000 -1.50000 H8D 2 10.292747 10.847268 10.025331 11.00000 -1.50000 O9 5 0.437883 0.858971 0.072924 51.00000 1261.00000 1271.00000 = 1281.00000 1289.00000 1301.00000 1309.00000 H9C 2 10.465951 10.848186 10.073874 11.00000 -1.50000 H9D 2 10.423908 10.913312 10.063467 11.00000 -1.50000 O10 5 0.440255 0.632949 0.078642 51.00000 1321.00000 1331.00000 = 1341.00000 1349.00000 1361.00000 1369.00000 H10C 2 10.473001 10.598868 10.079391 11.00000 -1.50000 H10D 2 10.433023 10.538424 10.074389 11.00000 -1.50000 O11 5 0.319886 0.621132 0.029956 51.00000 1381.00000 1391.00000 = 1401.00000 1409.00000 1421.00000 1429.00000 H11C 2 10.287333 10.638514 10.020271 11.00000 -1.50000 H11D 2 10.322211 10.556396 10.031946 11.00000 -1.50000 PART 1 rem nitrate ions SAME 0.02 N1_3 > O14_3 N1 3 0.573739 0.700964 0.106638 71.00000 1441.00000 1451.00000 = 1461.00000 1471.00000 1481.00000 1491.00000 O12 5 0.543130 0.622704 0.091704 71.00000 1501.00000 1511.00000 = 1521.00000 1531.00000 1541.00000 1551.00000 O13 5 0.625232 0.689693 0.124590 71.00000 1561.00000 1571.00000 = 1581.00000 1591.00000 1601.00000 1611.00000 O14 5 0.552339 0.793936 0.103226 71.00000 1621.00000 1631.00000 = 1641.00000 1651.00000 1661.00000 1671.00000 PART 2 SAME 0.02 N1_3 > O14_3 N1' 3 0.573245 0.748027 0.106725 -71.00000 1441.00000 1451.00000 = 1461.00000 1469.00000 1481.00000 1489.00000 O12' 5 0.547354 0.832628 0.092894 -71.00000 1501.00000 1511.00000 = 1521.00000 1529.00000 1541.00000 1549.00000 O13' 5 0.625931 0.750672 0.127916 -71.00000 1561.00000 1571.00000 = 1581.00000 1589.00000 1601.00000 1609.00000 O14' 5 0.546227 0.660589 0.098794 -71.00000 1621.00000 1631.00000 = 1641.00000 1649.00000 1661.00000 1669.00000 PART 0 SAME 0.02 N1_3 > O14_3 N2 3 0.194454 0.751398 0.012258 11.00000 2161.00000 2171.00000 = 2181.00000 2191.00000 2201.00000 2211.00000 O15 5 0.219935 0.837721 0.017711 11.00000 2221.00000 2231.00000 = 2241.00000 2251.00000 2261.00000 2271.00000 O16 5 0.149254 0.751184 0.007741 11.00000 2281.00000 2291.00000 = 2301.00000 2311.00000 2321.00000 2331.00000 O17 5 0.214716 0.664755 0.012209 11.00000 2221.00000 2231.00000 = 2241.00000 2249.00000 2261.00000 2269.00000 rem lattice water molecules PART 1 O18' 5 0.372322 1.035434 0.053780 -111.00000 2401.00000 2411.00000 = 2421.00000 2431.00000 2441.00000 2451.00000 O19' 5 0.369319 0.426496 0.046560 -91.00000 2461.00000 2471.00000 = 2481.00000 2491.00000 2501.00000 2511.00000 PART 2 O18 5 0.361593 0.432280 0.055503 91.00000 2401.00000 2411.00000 = 2421.00000 2429.00000 2441.00000 2449.00000 H18C 2 10.390766 10.393813 10.052814 11.00000 -1.50000 H18D 2 10.357468 10.369884 10.059793 11.00000 -1.50000 O19 5 0.376561 1.036512 0.043513 111.00000 2461.00000 2471.00000 = 2481.00000 2489.00000 2501.00000 2509.00000 H19C 2 10.360706 11.089890 10.044847 11.00000 -1.50000 H19D 2 10.389128 11.069842 10.035398 11.00000 -1.50000 PART 0 RESI 3 MOL rem 15-crown-5 molecule C1 1 0.270080 0.837128 0.234422 11.00000 121.00000 131.00000 = 141.00000 151.00000 161.00000 171.00000 AFIX 23 H1A 2 0.271895 0.834669 0.252721 11.00000 -1.20000 H1B 2 0.231131 0.856793 0.216135 11.00000 -1.20000 AFIX 0 C2 1 0.311148 0.917078 0.239362 11.00000 181.00000 191.00000 = 201.00000 211.00000 221.00000 231.00000 AFIX 23 H2A 2 0.311116 0.916278 0.221659 11.00000 -1.20000 H2B 2 0.300364 0.989111 0.241033 11.00000 -1.20000 AFIX 0 C3 1 0.410164 0.958989 0.274295 11.00000 241.00000 251.00000 = 261.00000 271.00000 281.00000 291.00000 AFIX 23 H3A 2 0.410039 1.026001 0.283501 11.00000 -1.20000 H3B 2 0.404208 0.976468 0.255158 11.00000 -1.20000 AFIX 0 C4 1 0.465755 0.903281 0.296748 11.00000 301.00000 311.00000 = 321.00000 331.00000 341.00000 351.00000 AFIX 23 H4A 2 0.497125 0.955228 0.306929 11.00000 -1.20000 H4B 2 0.467016 0.867435 0.312924 11.00000 -1.20000 AFIX 0 C5 1 0.518412 0.754623 0.298118 11.00000 361.00000 371.00000 = 381.00000 391.00000 401.00000 411.00000 AFIX 23 H5A 2 0.551598 0.793260 0.316041 11.00000 -1.20000 H5B 2 0.528343 0.727585 0.285498 11.00000 -1.20000 AFIX 0 C6 1 0.504871 0.662376 0.309581 11.00000 421.00000 431.00000 = 441.00000 451.00000 461.00000 471.00000 AFIX 23 H6A 2 0.538108 0.615008 0.322570 11.00000 -1.20000 H6B 2 0.494820 0.688375 0.322232 11.00000 -1.20000 AFIX 0 C7 1 0.445671 0.512556 0.292198 11.00000 481.00000 491.00000 = 501.00000 511.00000 521.00000 531.00000 AFIX 23 H7A 2 0.450183 0.526577 0.311072 11.00000 -1.20000 H7B 2 0.471807 0.454551 0.296757 11.00000 -1.20000 AFIX 0 C8 1 0.385771 0.480755 0.266074 11.00000 541.00000 551.00000 = 561.00000 571.00000 581.00000 591.00000 AFIX 23 H8A 2 0.379391 0.478254 0.246378 11.00000 -1.20000 H8B 2 0.377769 0.409632 0.270024 11.00000 -1.20000 AFIX 0 C9 1 0.291567 0.550189 0.237468 11.00000 601.00000 611.00000 = 621.00000 631.00000 641.00000 651.00000 AFIX 23 H9A 2 0.274279 0.487515 0.239241 11.00000 -1.20000 H9B 2 0.287984 0.541775 0.218695 11.00000 -1.20000 AFIX 0 C10 1 0.262046 0.649456 0.235120 11.00000 661.00000 671.00000 = 681.00000 691.00000 701.00000 711.00000 AFIX 23 H10A 2 0.220879 0.643216 0.217914 11.00000 -1.20000 H10B 2 0.268218 0.661053 0.254571 11.00000 -1.20000 AFIX 0 O1 5 0.284476 0.735591 0.229672 11.00000 721.00000 731.00000 = 741.00000 751.00000 761.00000 771.00000 O2 5 0.365795 0.890689 0.267127 11.00000 781.00000 791.00000 = 801.00000 811.00000 821.00000 831.00000 O3 5 0.471560 0.826274 0.279869 11.00000 841.00000 851.00000 = 861.00000 871.00000 881.00000 891.00000 O4 5 0.458541 0.606218 0.283303 11.00000 901.00000 911.00000 = 921.00000 931.00000 941.00000 951.00000 O5 5 0.350030 0.558218 0.264334 11.00000 961.00000 971.00000 = 981.00000 991.00000 1001.00000 1011.00000 rem [Ni(H2O)6]2+ ion NI3 4 0.377127 0.719668 0.192985 11.00000 1021.00000 1031.00000 = 1041.00000 1049.00000 1061.00000 1069.00000 O6 5 0.390642 0.733383 0.161840 11.00000 1081.00000 1091.00000 = 1101.00000 1111.00000 1121.00000 1131.00000 H6C 2 10.387247 10.681836 10.151402 11.00000 -1.50000 H6D 2 10.375134 10.783051 10.150191 11.00000 -1.50000 O7 5 0.367940 0.697967 0.225609 11.00000 1141.00000 1151.00000 = 1161.00000 1171.00000 1181.00000 1191.00000 H7C 2 10.345989 10.706800 10.228148 11.00000 -1.50000 H7D 2 10.396482 10.664148 10.242980 11.00000 -1.50000 O8 5 0.314585 0.608153 0.165130 11.00000 1201.00000 1211.00000 = 1221.00000 1231.00000 1241.00000 1251.00000 H8C 2 10.284389 10.602858 10.162778 11.00000 -1.50000 H8D 2 10.328156 10.547400 10.168406 11.00000 -1.50000 O9 5 0.437393 0.602736 0.215149 11.00000 1261.00000 1271.00000 = 1281.00000 1291.00000 1301.00000 1311.00000 H9C 2 10.473001 10.598868 10.222286 11.00000 -1.50000 H9D 2 10.433023 10.538424 10.217308 11.00000 -1.50000 O10 5 0.438224 0.831160 0.219496 11.00000 1321.00000 1331.00000 = 1341.00000 1351.00000 1361.00000 1371.00000 H10C 2 10.470387 10.806623 10.226326 11.00000 -1.50000 H10D 2 10.443995 10.846395 10.235991 11.00000 -1.50000 O11 5 0.316773 0.836146 0.171010 11.00000 1381.00000 1391.00000 = 1401.00000 1411.00000 1421.00000 1431.00000 H11C 2 10.335588 10.891756 10.183494 11.00000 -1.50000 H11D 2 10.291656 10.826842 10.172745 11.00000 -1.50000 rem nitrate ions N1 3 0.572977 0.718218 0.249269 11.00000 1441.00000 1451.00000 = 1461.00000 1471.00000 1481.00000 1491.00000 O12 5 0.548377 0.632543 0.238097 11.00000 1501.00000 1511.00000 = 1521.00000 1531.00000 1541.00000 1551.00000 O13 5 0.625495 0.723851 0.268701 11.00000 1561.00000 1571.00000 = 1581.00000 1591.00000 1601.00000 1611.00000 O14 5 0.545461 0.802979 0.240210 11.00000 1621.00000 1631.00000 = 1641.00000 1651.00000 1661.00000 1671.00000 N2 3 0.195015 0.703346 0.155559 11.00000 1921.00000 1931.00000 = 1941.00000 1951.00000 1961.00000 1971.00000 O15 5 0.221626 0.619680 0.161250 11.00000 1981.00000 1991.00000 = 2001.00000 2011.00000 2021.00000 2031.00000 O16 5 0.148598 0.701898 0.150091 11.00000 2041.00000 2051.00000 = 2061.00000 2071.00000 2081.00000 2091.00000 O17 5 0.213169 0.790128 0.154356 11.00000 2101.00000 2111.00000 = 2121.00000 2131.00000 2141.00000 2151.00000 rem lattice water molecules O18 5 0.364513 1.024746 0.199856 11.00000 2401.00000 2411.00000 = 2421.00000 2431.00000 2441.00000 2451.00000 H18C 2 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569.00000 581.00000 589.00000 AFIX 23 H8A 2 0.378048 1.049247 0.413683 11.00000 -1.20000 H8B 2 0.378975 0.981719 0.389653 11.00000 -1.20000 AFIX 0 C9 1 0.292239 0.908572 0.380596 11.00000 601.00000 611.00000 = 621.00000 629.00000 641.00000 649.00000 AFIX 23 H9A 2 0.289155 0.915371 0.361944 11.00000 -1.20000 H9B 2 0.274444 0.971576 0.381847 11.00000 -1.20000 AFIX 0 C10 1 0.263055 0.808151 0.378804 11.00000 661.00000 671.00000 = 681.00000 689.00000 701.00000 709.00000 AFIX 23 H10A 2 0.269751 0.797318 0.398428 11.00000 -1.20000 H10B 2 0.221787 0.813609 0.361747 11.00000 -1.20000 AFIX 0 O1 5 0.286004 0.720303 0.373327 11.00000 721.00000 731.00000 = 741.00000 749.00000 761.00000 769.00000 O2 5 0.367668 0.569631 0.410418 11.00000 781.00000 791.00000 = 801.00000 809.00000 821.00000 829.00000 O3 5 0.472087 0.632237 0.422648 11.00000 841.00000 851.00000 = 861.00000 869.00000 881.00000 889.00000 O4 5 0.458786 0.851387 0.426737 11.00000 901.00000 911.00000 = 921.00000 929.00000 941.00000 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1289.00000 1301.00000 1309.00000 H9C 2 10.465951 10.848186 10.359591 11.00000 -1.50000 H9D 2 10.423908 10.913312 10.349151 11.00000 -1.50000 O10 5 0.440197 0.627766 0.363794 11.00000 1321.00000 1331.00000 = 1341.00000 1349.00000 1361.00000 1369.00000 H10C 2 10.443784 10.634190 10.379889 11.00000 -1.50000 H10D 2 10.471992 10.651711 10.369624 11.00000 -1.50000 O11 5 0.319526 0.620854 0.315625 11.00000 1381.00000 1391.00000 = 1401.00000 1409.00000 1421.00000 1429.00000 H11C 2 10.287333 10.638514 10.305985 11.00000 -1.50000 H11D 2 10.322211 10.556396 10.317660 11.00000 -1.50000 rem nitrate ions SAME 0.02 N1_3 > O14_3 N1 3 0.574023 0.748957 0.391986 11.00000 1441.00000 1451.00000 = 1461.00000 1469.00000 1481.00000 1489.00000 O12 5 0.546538 0.832510 0.377339 11.00000 1501.00000 1511.00000 = 1521.00000 1529.00000 1541.00000 1549.00000 O13 5 0.626588 0.753593 0.411971 11.00000 1561.00000 1571.00000 = 1581.00000 1589.00000 1601.00000 1609.00000 O14 5 0.549472 0.661490 0.386108 11.00000 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0.541266 0.505007 11.00000 -1.20000 AFIX 0 C10 1 0.262986 0.649309 0.520867 11.00000 661.00000 671.00000 = 681.00000 691.00000 701.00000 711.00000 AFIX 23 H10A 2 0.222022 0.643681 0.503201 11.00000 -1.20000 H10B 2 0.267940 0.660277 0.539985 11.00000 -1.20000 AFIX 0 O1 5 0.286708 0.736243 0.516257 11.00000 721.00000 731.00000 = 741.00000 751.00000 761.00000 771.00000 O2 5 0.368340 0.889918 0.553707 11.00000 781.00000 791.00000 = 801.00000 811.00000 821.00000 831.00000 O3 5 0.473811 0.824783 0.565892 11.00000 841.00000 851.00000 = 861.00000 871.00000 881.00000 891.00000 O4 5 0.459275 0.605537 0.570163 11.00000 901.00000 911.00000 = 921.00000 931.00000 941.00000 951.00000 O5 5 0.350552 0.556781 0.550634 11.00000 961.00000 971.00000 = 981.00000 991.00000 1001.00000 1011.00000 rem [Ni(H2O)6]2+ ion SAME 0.015 Ni3_3 > O11_3 NI5 4 0.379743 0.718378 0.479867 11.00000 1021.00000 1031.00000 = 1041.00000 1049.00000 1061.00000 1069.00000 O6 5 0.393501 0.734820 0.448868 11.00000 1081.00000 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10.846395 10.521770 11.00000 -1.50000 O11 5 0.320825 0.837184 0.458718 11.00000 1381.00000 1391.00000 = 1401.00000 1411.00000 1421.00000 1431.00000 H11C 2 10.335588 10.891756 10.469208 11.00000 -1.50000 H11D 2 10.291656 10.826842 10.458447 11.00000 -1.50000 rem nitrate ions SAME 0.02 N1_3 > O14_3 N1 3 0.576294 0.700509 0.535259 11.00000 1441.00000 1451.00000 = 1461.00000 1471.00000 1481.00000 1491.00000 O12 5 0.547358 0.621521 0.520062 11.00000 1501.00000 1511.00000 = 1521.00000 1531.00000 1541.00000 1551.00000 O13 5 0.628409 0.697525 0.554239 11.00000 1561.00000 1571.00000 = 1581.00000 1591.00000 1601.00000 1611.00000 O14 5 0.551258 0.787622 0.530352 11.00000 1621.00000 1631.00000 = 1641.00000 1651.00000 1661.00000 1671.00000 SAME 0.02 N1_3 > O14_3 N2 3 0.197111 0.710732 0.441513 11.00000 1921.00000 1931.00000 = 1941.00000 1951.00000 1961.00000 1971.00000 O15 5 0.222439 0.627145 0.447129 11.00000 1981.00000 1991.00000 = 2001.00000 2011.00000 2021.00000 2031.00000 O16 5 0.149697 0.710270 0.436093 11.00000 2041.00000 2051.00000 = 2061.00000 2071.00000 2081.00000 2091.00000 O17 5 0.215569 0.796773 0.441308 11.00000 2101.00000 2111.00000 = 2121.00000 2131.00000 2141.00000 2151.00000 rem lattice water molecules O18 5 0.369565 1.025649 0.487264 11.00000 2401.00000 2411.00000 = 2421.00000 2431.00000 2441.00000 2451.00000 H18C 2 10.385978 11.056314 10.475945 11.00000 -1.50000 H18D 2 10.357867 11.083747 10.485970 11.00000 -1.50000 O19 5 0.375013 0.422214 0.472092 11.00000 2461.00000 2471.00000 = 2481.00000 2491.00000 2501.00000 2511.00000 H19C 2 10.376390 10.365355 10.478704 11.00000 -1.50000 H19D 2 10.387896 10.410830 10.462029 11.00000 -1.50000 RESI 6 MOL rem 15-crown-5 molecule SAME 0.02 C1_3 > O5_3 C1 1 0.272320 0.616754 0.663693 11.00000 121.00000 131.00000 = 141.00000 149.00000 161.00000 169.00000 AFIX 23 H1A 2 0.234009 0.595519 0.645073 11.00000 -1.20000 H1B 2 0.272733 0.619555 0.681518 11.00000 -1.20000 AFIX 0 C2 1 0.315435 0.538555 0.669855 11.00000 181.00000 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0.539810 0.848580 0.751577 11.00000 -1.20000 AFIX 0 C7 1 0.446544 0.944574 0.721667 11.00000 481.00000 491.00000 = 501.00000 509.00000 521.00000 529.00000 AFIX 23 H7A 2 0.473054 1.002232 0.726523 11.00000 -1.20000 H7B 2 0.450541 0.930315 0.740375 11.00000 -1.20000 AFIX 0 C8 1 0.386788 0.977716 0.695362 11.00000 541.00000 551.00000 = 561.00000 569.00000 581.00000 589.00000 AFIX 23 H8A 2 0.379127 1.048825 0.699508 11.00000 -1.20000 H8B 2 0.381050 0.981172 0.675857 11.00000 -1.20000 AFIX 0 C9 1 0.292319 0.906998 0.665110 11.00000 601.00000 611.00000 = 621.00000 629.00000 641.00000 649.00000 AFIX 23 H9A 2 0.290402 0.913065 0.646821 11.00000 -1.20000 H9B 2 0.273722 0.970050 0.665700 11.00000 -1.20000 AFIX 0 C10 1 0.262615 0.806882 0.662898 11.00000 661.00000 671.00000 = 681.00000 689.00000 701.00000 709.00000 AFIX 23 H10A 2 0.267300 0.797643 0.681987 11.00000 -1.20000 H10B 2 0.221692 0.811692 0.645097 11.00000 -1.20000 AFIX 0 O1 5 0.286832 0.718888 0.658959 11.00000 721.00000 731.00000 = 741.00000 749.00000 761.00000 769.00000 O2 5 0.369875 0.568118 0.696829 11.00000 781.00000 791.00000 = 801.00000 809.00000 821.00000 829.00000 O3 5 0.474770 0.632066 0.709573 11.00000 841.00000 851.00000 = 861.00000 869.00000 881.00000 889.00000 O4 5 0.459366 0.852116 0.712972 11.00000 901.00000 911.00000 = 921.00000 929.00000 941.00000 949.00000 O5 5 0.349915 0.901832 0.692706 11.00000 961.00000 971.00000 = 981.00000 989.00000 1001.00000 1009.00000 rem [Ni(H2O)6]2+ ion SAME 0.015 Ni3_3 > O11_3 NI6 4 0.380482 0.737763 0.622954 11.00000 1021.00000 1031.00000 = 1041.00000 1051.00000 1061.00000 1071.00000 O6 5 0.394114 0.720157 0.591885 11.00000 1081.00000 1091.00000 = 1101.00000 1109.00000 1121.00000 1129.00000 H6C 2 10.370910 10.664968 10.579741 11.00000 -1.50000 H6D 2 10.386992 10.754683 10.575603 11.00000 -1.50000 O7 5 0.372035 0.761220 0.655789 11.00000 1141.00000 1151.00000 = 1161.00000 1169.00000 1181.00000 1189.00000 H7C 2 10.400805 10.772449 10.675339 11.00000 -1.50000 H7D 2 10.348568 10.742060 10.659885 11.00000 -1.50000 O8 5 0.315920 0.843095 0.594084 11.00000 1201.00000 1211.00000 = 1221.00000 1229.00000 1241.00000 1249.00000 H8C 2 10.328554 10.907660 10.598727 11.00000 -1.50000 H8D 2 10.292747 10.847268 10.596745 11.00000 -1.50000 O9 5 0.439315 0.857782 0.644586 11.00000 1261.00000 1271.00000 = 1281.00000 1289.00000 1301.00000 1309.00000 H9C 2 10.465951 10.848186 10.645308 11.00000 -1.50000 H9D 2 10.423908 10.913312 10.634865 11.00000 -1.50000 O10 5 0.445079 0.630542 0.651187 11.00000 1321.00000 1331.00000 = 1341.00000 1349.00000 1361.00000 1369.00000 H10C 2 10.443784 10.634190 10.665607 11.00000 -1.50000 H10D 2 10.471992 10.651711 10.655338 11.00000 -1.50000 O11 5 0.324286 0.616377 0.602883 11.00000 1381.00000 1391.00000 = 1401.00000 1409.00000 1421.00000 1429.00000 H11C 2 10.287333 10.638514 10.591699 11.00000 -1.50000 H11D 2 10.322211 10.556396 10.603374 11.00000 -1.50000 rem nitrate ions SAME 0.02 N1_3 > O14_3 N1 3 0.577037 0.759472 0.678047 11.00000 1441.00000 1451.00000 = 1461.00000 1469.00000 1481.00000 1489.00000 O12 5 0.547241 0.838924 0.662512 11.00000 1501.00000 1511.00000 = 1521.00000 1529.00000 1541.00000 1549.00000 O13 5 0.629155 0.766204 0.696906 11.00000 1561.00000 1571.00000 = 1581.00000 1589.00000 1601.00000 1609.00000 O14 5 0.553623 0.671163 0.674497 11.00000 1621.00000 1631.00000 = 1641.00000 1649.00000 1661.00000 1669.00000 SAME 0.02 N1_3 > O14_3 N2 3 0.197459 0.729568 0.584383 11.00000 1921.00000 1931.00000 = 1941.00000 1951.00000 1961.00000 1971.00000 O15 5 0.218875 0.642540 0.585344 11.00000 1981.00000 1991.00000 = 2001.00000 2011.00000 2021.00000 2031.00000 O16 5 0.152590 0.726648 0.580463 11.00000 2041.00000 2051.00000 = 2061.00000 2071.00000 2081.00000 2091.00000 O17 5 0.220573 0.817344 0.588131 11.00000 2101.00000 2111.00000 = 2121.00000 2131.00000 2141.00000 2151.00000 rem lattice water molecules O18 5 0.373473 0.430711 0.630193 11.00000 2401.00000 2411.00000 = 2421.00000 2429.00000 2441.00000 2449.00000 H18C 2 10.390766 10.393813 10.624252 11.00000 -1.50000 H18D 2 10.357468 10.369884 10.631233 11.00000 -1.50000 O19 5 0.375397 1.034078 0.615763 11.00000 2461.00000 2471.00000 = 2481.00000 2489.00000 2501.00000 2509.00000 H19C 2 10.363791 11.073542 10.624148 11.00000 -1.50000 H19D 2 10.393470 11.083565 10.613428 11.00000 -1.50000 RESI 7 MOL rem 15-crown-5 molecule SAME 0.02 C1_3 > O5_3 C1 1 0.271711 0.836398 0.807033 11.00000 121.00000 131.00000 = 141.00000 151.00000 161.00000 171.00000 AFIX 23 H1A 2 0.275688 0.831236 0.825991 11.00000 -1.20000 H1B 2 0.231932 0.854541 0.789493 11.00000 -1.20000 AFIX 0 C2 1 0.310176 0.921176 0.810987 11.00000 181.00000 191.00000 = 201.00000 211.00000 221.00000 231.00000 AFIX 23 H2A 2 0.308159 0.924209 0.792627 11.00000 -1.20000 H2B 2 0.299322 0.991387 0.813712 11.00000 -1.20000 AFIX 0 C3 1 0.408419 0.963658 0.844261 11.00000 241.00000 251.00000 = 261.00000 271.00000 281.00000 291.00000 AFIX 23 H3A 2 0.406809 1.031255 0.852706 11.00000 -1.20000 H3B 2 0.401873 0.979403 0.824872 11.00000 -1.20000 AFIX 0 C4 1 0.464943 0.913280 0.867085 11.00000 301.00000 311.00000 = 321.00000 331.00000 341.00000 351.00000 AFIX 23 H4A 2 0.494921 0.967700 0.875947 11.00000 -1.20000 H4B 2 0.467654 0.881763 0.884196 11.00000 -1.20000 AFIX 0 C5 1 0.519721 0.762363 0.871495 11.00000 361.00000 371.00000 = 381.00000 391.00000 401.00000 411.00000 AFIX 23 H5A 2 0.551175 0.802965 0.889703 11.00000 -1.20000 H5B 2 0.532709 0.735492 0.860319 11.00000 -1.20000 AFIX 0 C6 1 0.505197 0.669931 0.882289 11.00000 421.00000 431.00000 = 441.00000 451.00000 461.00000 471.00000 AFIX 23 H6A 2 0.538512 0.622947 0.895592 11.00000 -1.20000 H6B 2 0.494519 0.695932 0.894649 11.00000 -1.20000 AFIX 0 C7 1 0.446237 0.515390 0.864463 11.00000 481.00000 491.00000 = 501.00000 511.00000 521.00000 531.00000 AFIX 23 H7A 2 0.449901 0.527807 0.883140 11.00000 -1.20000 H7B 2 0.472888 0.458378 0.869099 11.00000 -1.20000 AFIX 0 C8 1 0.386794 0.483594 0.837780 11.00000 541.00000 551.00000 = 561.00000 571.00000 581.00000 591.00000 AFIX 23 H8A 2 0.381672 0.481690 0.818444 11.00000 -1.20000 H8B 2 0.378677 0.411999 0.841406 11.00000 -1.20000 AFIX 0 C9 1 0.292351 0.550568 0.806824 11.00000 601.00000 611.00000 = 621.00000 631.00000 641.00000 651.00000 AFIX 23 H9A 2 0.274295 0.486054 0.807172 11.00000 -1.20000 H9B 2 0.291746 0.545879 0.788954 11.00000 -1.20000 AFIX 0 C10 1 0.261704 0.647746 0.804353 11.00000 661.00000 671.00000 = 681.00000 691.00000 701.00000 711.00000 AFIX 23 H10A 2 0.221091 0.642201 0.786122 11.00000 -1.20000 H10B 2 0.265081 0.655081 0.823086 11.00000 -1.20000 AFIX 0 O1 5 0.285916 0.737749 0.801281 11.00000 721.00000 731.00000 = 741.00000 751.00000 761.00000 771.00000 O2 5 0.366233 0.893202 0.838094 11.00000 781.00000 791.00000 = 801.00000 811.00000 821.00000 831.00000 O3 5 0.473088 0.830472 0.851831 11.00000 841.00000 851.00000 = 861.00000 871.00000 881.00000 891.00000 O4 5 0.458875 0.611400 0.855893 11.00000 901.00000 911.00000 = 921.00000 931.00000 941.00000 951.00000 O5 5 0.349362 0.559737 0.835121 11.00000 961.00000 971.00000 = 981.00000 991.00000 1001.00000 1011.00000 rem [Ni(H2O)6]2+ ion SAME 0.015 Ni3_3 > O11_3 NI7 4 0.380243 0.722113 0.765493 11.00000 1021.00000 1031.00000 = 1041.00000 1049.00000 1061.00000 1069.00000 O6 5 0.392840 0.735343 0.733918 11.00000 1081.00000 1091.00000 = 1101.00000 1111.00000 1121.00000 1131.00000 H6C 2 10.387247 10.681836 10.722740 11.00000 -1.50000 H6D 2 10.375134 10.783051 10.721622 11.00000 -1.50000 O7 5 0.370871 0.702016 0.798100 11.00000 1141.00000 1151.00000 = 1161.00000 1171.00000 1181.00000 1191.00000 H7C 2 10.345989 10.706800 10.799562 11.00000 -1.50000 H7D 2 10.396482 10.664148 10.814404 11.00000 -1.50000 O8 5 0.315325 0.614429 0.737337 11.00000 1201.00000 1211.00000 = 1221.00000 1231.00000 1241.00000 1251.00000 H8C 2 10.284389 10.602858 10.734200 11.00000 -1.50000 H8D 2 10.328156 10.547400 10.739548 11.00000 -1.50000 O9 5 0.438364 0.599297 0.786802 11.00000 1261.00000 1271.00000 = 1281.00000 1291.00000 1301.00000 1311.00000 H9C 2 10.473001 10.598868 10.793714 11.00000 -1.50000 H9D 2 10.433023 10.538424 10.788733 11.00000 -1.50000 O10 5 0.444399 0.828727 0.793138 11.00000 1321.00000 1331.00000 = 1341.00000 1351.00000 1361.00000 1371.00000 H10C 2 10.470387 10.806623 10.797750 11.00000 -1.50000 H10D 2 10.443995 10.846395 10.807484 11.00000 -1.50000 O11 5 0.322989 0.842936 0.744120 11.00000 1381.00000 1391.00000 = 1401.00000 1411.00000 1421.00000 1431.00000 H11C 2 10.335588 10.891756 10.754922 11.00000 -1.50000 H11D 2 10.291656 10.826842 10.744164 11.00000 -1.50000 rem nitrate ions SAME 0.02 N1_3 > O14_3 N1 3 0.577396 0.697647 0.821455 11.00000 1441.00000 1451.00000 = 1461.00000 1471.00000 1481.00000 1491.00000 O12 5 0.546821 0.618808 0.806061 11.00000 1501.00000 1511.00000 = 1521.00000 1531.00000 1541.00000 1551.00000 O13 5 0.629362 0.689747 0.840006 11.00000 1561.00000 1571.00000 = 1581.00000 1591.00000 1601.00000 1611.00000 O14 5 0.554547 0.785594 0.818019 11.00000 1621.00000 1631.00000 = 1641.00000 1651.00000 1661.00000 1671.00000 SAME 0.02 N1_3 > O14_3 N2 3 0.197056 0.740635 0.727002 11.00000 1921.00000 1931.00000 = 1941.00000 1951.00000 1961.00000 1971.00000 O15 5 0.219382 0.654169 0.729227 11.00000 1981.00000 1991.00000 = 2001.00000 2011.00000 2021.00000 2031.00000 O16 5 0.151385 0.740669 0.722581 11.00000 2041.00000 2051.00000 = 2061.00000 2071.00000 2081.00000 2091.00000 O17 5 0.219620 0.828786 0.729963 11.00000 2101.00000 2111.00000 = 2121.00000 2131.00000 2141.00000 2151.00000 rem lattice water molecules O18 5 0.373372 1.031659 0.770278 11.00000 2401.00000 2411.00000 = 2421.00000 2431.00000 2441.00000 2451.00000 H18C 2 10.385978 11.056314 10.761662 11.00000 -1.50000 H18D 2 10.357867 11.083747 10.771684 11.00000 -1.50000 O19 5 0.369671 0.424134 0.759821 11.00000 2461.00000 2471.00000 = 2481.00000 2491.00000 2501.00000 2511.00000 H19C 2 10.376390 10.365355 10.764421 11.00000 -1.50000 H19D 2 10.387896 10.410830 10.747746 11.00000 -1.50000 HKLF 4 END ; _cod_data_source_file hw5018.cif _cod_data_source_block 303K_I _cod_original_sg_symbol_H-M 'I 2/m' _cod_database_code 2105021 _cod_database_fobs_code 2105021 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, -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 _atom_site_disorder_assembly _atom_site_disorder_group O O1 -0.1822(8) 0.0000 0.4748(10) 0.094(3) Uani d PDU 0.25 1 A -1 C C1 -0.2260(9) 0.0933(7) 0.3915(13) 0.093(2) Uani d PDU 0.50 1 A -1 H H1A -0.2996 0.1052 0.4116 0.111 Uiso calc PR 0.50 1 A -1 H H1B -0.2316 0.0845 0.2714 0.111 Uiso calc PR 0.50 1 A -1 C C2 -0.1564(7) 0.1871(8) 0.4497(19) 0.108(4) Uani d PDU 0.50 1 A -1 H H2A -0.1826 0.2475 0.3783 0.129 Uiso calc PR 0.50 1 A -1 H H2B -0.1633 0.2047 0.5634 0.129 Uiso calc PR 0.50 1 A -1 O O2 -0.0456(5) 0.1689(5) 0.4470(8) 0.1038(17) Uani d PDU 0.50 1 A -1 C C3 0.0328(8) 0.2413(6) 0.5318(17) 0.116(3) Uani d PDU 0.50 1 A -1 H H3A 0.0256 0.2495 0.6479 0.139 Uiso calc PR 0.50 1 A -1 H H3B 0.0242 0.3105 0.4775 0.139 Uiso calc PR 0.50 1 A -1 C C4 0.1412(10) 0.1933(12) 0.5221(19) 0.128(5) Uani d PDU 0.50 1 A -1 H H4A 0.1393 0.1664 0.4095 0.153 Uiso calc PR 0.50 1 A -1 H H4B 0.1988 0.2467 0.5470 0.153 Uiso calc PR 0.50 1 A -1 O O3 0.1632(6) 0.1102(7) 0.6383(11) 0.129(2) Uani d PDU 0.50 1 A -1 C C5 0.2629(16) 0.053(2) 0.681(3) 0.210(14) Uani d PDU 0.25 1 A -1 H H5A 0.2777 0.0330 0.7991 0.252 Uiso calc PR 0.25 1 A -1 H H5B 0.3242 0.0946 0.6590 0.252 Uiso calc PR 0.25 1 A -1 C C6 0.246(2) -0.042(2) 0.573(3) 0.120(7) Uani d PDU 0.25 1 A -1 H H6A 0.3004 -0.0603 0.5232 0.144 Uiso d P 0.25 1 B -1 H H6B 0.1907 0.0020 0.4491 0.144 Uiso d P 0.25 1 C -1 Ni Ni 0.0000 0.0000 0.0000 0.0510(3) Uani d S 1 4 . . O O6 -0.0196(3) 0.0000 -0.2559(4) 0.0933(12) Uani d SD 1 2 . . H H6 0.020(3) 0.044(3) -0.291(6) 0.140 Uiso d D 1 1 . . O O8 -0.11791(19) 0.1144(2) -0.0146(4) 0.0866(7) Uani d D 1 1 . . H H8C -0.175(2) 0.110(4) -0.090(4) 0.130 Uiso d D 1 1 . . H H8D -0.101(3) 0.1760(18) -0.007(6) 0.130 Uiso d D 1 1 . . N N1 0.3743(4) 0.0000 0.2182(7) 0.0994(14) Uani d S 1 2 . . O O12 0.3259(3) 0.0847(2) 0.1929(5) 0.1343(13) Uani d . 1 1 . . O O13 0.4712(4) 0.0000 0.2906(10) 0.165(2) Uani d S 1 2 . . O O18 0.0000 0.3089(4) 0.0000 0.1390(19) Uani d SD 1 2 . . H H18 0.053(5) 0.323(5) 0.080(8) 0.208 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 O1 0.083(6) 0.118(6) 0.078(6) 0.025(15) 0.013(4) 0.027(17) C1 0.066(5) 0.140(7) 0.075(6) 0.058(4) 0.021(5) 0.029(5) C2 0.135(4) 0.093(6) 0.088(7) 0.078(4) 0.004(6) 0.007(6) O2 0.133(4) 0.081(3) 0.105(5) -0.003(3) 0.043(4) -0.018(3) C3 0.184(6) 0.059(4) 0.116(10) -0.024(4) 0.055(7) -0.016(6) C4 0.147(5) 0.156(12) 0.101(9) -0.048(7) 0.075(7) 0.004(7) O3 0.091(4) 0.135(6) 0.174(7) -0.033(4) 0.054(5) 0.019(5) C5 0.18(2) 0.33(3) 0.105(17) 0.10(2) -0.001(16) -0.061(13) C6 0.084(13) 0.201(18) 0.087(13) 0.025(14) 0.046(10) 0.039(13) Ni 0.0462(4) 0.0567(5) 0.0504(4) 0.000 0.0103(3) 0.000 O6 0.074(2) 0.153(4) 0.0550(17) 0.000 0.0189(15) 0.000 O8 0.0632(14) 0.0707(14) 0.118(2) 0.0132(11) 0.0007(12) -0.0135(14) N1 0.069(3) 0.113(4) 0.108(4) 0.000 -0.001(2) 0.000 O12 0.090(2) 0.114(3) 0.182(4) -0.0076(18) -0.013(2) 0.043(2) O13 0.073(3) 0.165(5) 0.227(6) 0.000 -0.043(3) 0.000 O18 0.159(5) 0.064(2) 0.198(7) 0.000 0.049(4) 0.000 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 C1 C2 . . 111.5(8) no O1 C1 H1A . . 109.3 no C2 C1 H1A . . 109.3 no O1 C1 H1B . . 109.3 no C2 C1 H1B . . 109.3 no H1A C1 H1B . . 108.0 no O2 C2 C1 . . 112.1(9) no O2 C2 H2A . . 109.2 no C1 C2 H2A . . 109.2 no O2 C2 H2B . . 109.2 no C1 C2 H2B . . 109.2 no H2A C2 H2B . . 107.9 no C2 O2 C3 . . 118.1(8) no O2 C3 C4 . . 104.6(9) no O2 C3 H3A . . 110.8 no C4 C3 H3A . . 110.8 no O2 C3 H3B . . 110.8 no C4 C3 H3B . . 110.8 no H3A C3 H3B . . 108.9 no O3 C4 C3 . . 108.8(9) 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 C5 O3 C4 . . 126.1(15) no O3 C5 C6 . . 104.7(18) no O3 C5 H5A . . 110.8 no C6 C5 H5A . . 110.8 no O3 C5 H5B . . 110.8 no C6 C5 H5B . . 110.8 no H5A C5 H5B . . 108.9 no C5 C6 H6A . . 116.5 no C5 C6 H6B . . 96.3 no H6A C6 H6B . . 94.9 no O8 Ni O8 . 6 89.87(15) no O8 Ni O8 . 2 90.13(15) no O8 Ni O8 6 2 180.00(13) no O8 Ni O8 . 5 180.0 no O8 Ni O8 6 5 90.13(15) no O8 Ni O8 2 5 89.87(15) no O8 Ni O6 . . 90.28(11) no O8 Ni O6 6 . 90.28(11) no O8 Ni O6 2 . 89.72(11) no O8 Ni O6 5 . 89.72(11) no O8 Ni O6 . 5 89.72(11) no O8 Ni O6 6 5 89.72(11) no O8 Ni O6 2 5 90.28(11) no O8 Ni O6 5 5 90.28(11) no O6 Ni O6 . 5 180.0 no Ni O6 H6 . . 113(4) no Ni O8 H8C . . 119(3) no Ni O8 H8D . . 120(3) no H8C O8 H8D . . 107(3) no O12 N1 O12 6 . 121.7(5) no O12 N1 O13 6 . 118.8(3) no O12 N1 O13 . . 118.8(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . 1.406(7) no C1 C2 . 1.478(9) no C1 H1A . 0.9700 no C1 H1B . 0.9700 no C2 O2 . 1.395(8) no C2 H2A . 0.9700 no C2 H2B . 0.9700 no O2 C3 . 1.404(7) no C3 C4 . 1.488(9) no C3 H3A . 0.9700 no C3 H3B . 0.9700 no C4 O3 . 1.397(9) no C4 H4A . 0.9700 no C4 H4B . 0.9700 no O3 C5 . 1.411(10) no C5 C6 . 1.471(10) no C5 H5A . 0.9700 no C5 H5B . 0.9700 no C6 H6A . 0.8886 no C6 H6B . 1.2299 no Ni O8 . 2.035(2) no Ni O8 6 2.035(2) no Ni O8 2 2.035(2) no Ni O8 5 2.035(2) no Ni O6 . 2.042(3) no Ni O6 5 2.042(3) no O6 H6 . 0.826(19) no O8 H8C . 0.836(18) no O8 H8D . 0.800(19) no N1 O12 6 1.217(4) no N1 O12 . 1.217(4) no N1 O13 . 1.224(7) no O18 H18 . 0.84(2) 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 H6 O2 2 0.826(19) 2.08(3) 2.840(6) 153(5) O6 H6 O3 1_554 0.826(19) 2.14(2) 2.925(7) 159(4) O8 H8C O12 2 0.836(18) 1.91(2) 2.712(4) 159(4) O8 H8D O18 . 0.800(19) 2.08(2) 2.836(5) 158(5) O18 H18 O12 7 0.84(2) 2.42(3) 3.236(4) 162(7) O18 H18 O13 7 0.84(2) 2.50(7) 2.921(6) 112(6) 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 50.3(15) no C1 C2 O2 C3 -166.6(10) no C2 O2 C3 C4 173.6(12) no O2 C3 C4 O3 -76.6(14) no C3 C4 O3 C5 -172.4(16) no C4 O3 C5 C6 -95(2) no