#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105199.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_2105199 loop_ _publ_author_name 'Siegler, Maxime A.' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; [Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 389 _journal_page_last 400 _journal_paper_doi 10.1107/S0108768112018319 _journal_volume 68 _journal_year 2012 _chemical_formula_moiety 'C10 H20 O5, C2 H7 N3 Ni O8, C2 H3 N' _chemical_formula_sum 'C14 H30 N4 Ni O13' _chemical_formula_weight 521.13 _chemical_name_systematic ; acetonitrilediaqual-\k^1^O-nitrato-\k^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate ; _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method 'SHELXL-97 and C P Brock' _cell_angle_alpha 90. _cell_angle_beta 105.5060(10) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 12.1311(2) _cell_length_b 12.3391(2) _cell_length_c 8.14320(10) _cell_measurement_reflns_used 2826 _cell_measurement_temperature 243.0(10) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.00 _cell_volume 1174.56(3) _computing_cell_refinement 'DENZO-SMN (Nonius, 1999)' _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_data_reduction 'DENZO-SMN (Nonius, 1999)' _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 243.0(10) _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 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0466 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 5341 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 1.74 _diffrn_standards_decay_% <2 _exptl_absorpt_coefficient_mu 0.894 _exptl_absorpt_correction_T_max 0.9159 _exptl_absorpt_correction_T_min 0.8074 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 2006)' _exptl_crystal_colour 'pale green' _exptl_crystal_density_diffrn 1.474 _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelepiped _exptl_crystal_F_000 548 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.429 _refine_diff_density_min -0.247 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 321 _refine_ls_number_reflns 2827 _refine_ls_number_restraints 151 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.0815 _refine_ls_R_factor_gt 0.0405 _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^)+(0.0613P)^2^+0.0300P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0989 _refine_ls_wR_factor_ref 0.1145 _reflns_number_gt 1738 _reflns_number_total 2827 _reflns_threshold_expression >2\s(I) _iucr_refine_instructions_details ; TITL k06077 in B2(1) CELL 0.71073 27.463 12.184 40.229 90.00 122.03 90.00 ZERR 20.00 0.002 0.001 0.003 0.00 0.01 0.00 LATT -6 SYMM -X, 0.5+Y, -Z SFAC C H N O NI UNIT 280 600 80 260 20 TEMP -183 SIZE 0.30 0.20 0.18 ACTA BOND BOND $H CONF WPDB HTAB EQIV $2 X, Y, Z-1 HTAB O6_1 O2_1 HTAB O6_1 O5_1 HTAB_5 O7_1 O1_$2 HTAB_5 O7_1 O3_$2 HTAB O6_2 O2_2 HTAB O6_2 O5_2 HTAB O7_2 O1_1 HTAB O7_2 O3_1 HTAB O6_3 O2_3 HTAB O6_3 O5_3 HTAB O7_3 O1_2 HTAB O7_3 O3_2 HTAB O6_4 O2_4 HTAB O6_4 O5_4 HTAB O7_4 O1_3 HTAB O7_4 O3_3 HTAB O6_5 O2_5 HTAB O6_5 O5_5 HTAB O7_5 O1_4 HTAB O7_5 O3_4 L.S. 10 BOND FMAP 2 PLAN 10 TWIN -1 0 0 0 -1 0 0 0 -1 OMIT -2 55 rem restraints nitrate ion geometry rem residue 1 DANG 2.05 Ni1_1 O8_1 DANG 2.05 Ni1_1 O9'_1 DANG 2.12 Ni1_1 O11_1 DANG 2.12 Ni1_1 O12_1 DANG 1.27 N1_1 O8_1 N1'_1 O9'_1 N2_1 O11_1 N2_1 O12_1 DANG 1.22 N1_1 O9_1 N1_1 O10_1 N1'_1 O8'_1 N1'_1 O10'_1 N2_1 O13_1 FLAT 0.005 N1_1 O8_1 O9_1 O10_1 FLAT 0.005 N1'_1 O8'_1 O9'_1 O10'_1 FLAT 0.005 N2_1 O11_1 O12_1 O13_1 rem residue 2 DANG 2.05 Ni2_2 O8_2 DANG 2.05 Ni2_2 O9'_2 DANG 2.12 Ni2_2 O11_2 DANG 2.12 Ni2_2 O12_2 DANG 1.27 N1_2 O8_2 N1'_2 O9'_2 N2_2 O11_2 N2_2 O12_2 DANG 1.22 N1_2 O9_2 N1_2 O10_2 N1'_2 O8'_2 N1'_2 O10'_2 N2_2 O13_2 FLAT 0.005 N1_2 O8_2 O9_2 O10_2 FLAT 0.005 N1'_2 O8'_2 O9'_2 O10'_2 FLAT 0.005 N2_2 O11_2 O12_2 O13_2 rem residue 3 DANG 2.05 Ni3_3 O8_3 DANG 2.05 Ni3_3 O9'_3 DANG 2.12 Ni3_3 O11_3 DANG 2.12 Ni3_3 O12_3 DANG 2.05 Ni3M_3 O8M_3 DANG 2.12 Ni3M_3 O11M_3 DANG 2.12 Ni3M_3 O12M_3 DANG 1.27 N1_3 O8_3 N1'_3 O9'_3 N2_3 O11_3 N2_3 O12_3 DANG 1.22 N1_3 O9_3 N1_3 O10_3 N1'_3 O8'_3 N1'_3 O10'_3 N2_3 O13_3 DANG 1.27 N1M_3 O8M_3 N2M_3 O11M_3 N2M_3 O12M_3 DANG 1.22 N1M_3 O9M_3 N1M_3 O10M_3 N2M_3 O13M_3 FLAT 0.005 N1_3 O8_3 O9_3 O10_3 FLAT 0.005 N1'_3 O8'_3 O9'_3 O10'_3 FLAT 0.005 N1M_3 O8M_3 O9M_3 O10M_3 FLAT 0.005 N2_3 O11_3 O12_3 O13_3 rem residue 4 DANG 2.05 Ni4_4 O8_4 DANG 2.12 Ni4_4 O11_4 DANG 2.12 Ni4_4 O12_4 DANG 2.05 Ni4M_4 O9M_4 DANG 2.12 Ni4M_4 O11M_4 DANG 2.12 Ni4M_4 O12M_4 DANG 1.27 N1_4 O8_4 N2_4 O11_4 N2_4 O12_4 DANG 1.22 N1_4 O9_4 N1_4 O10_4 N2_4 O13_4 DANG 1.27 N1M_4 O9M_4 N2M_4 O11M_4 N2M_4 O12M_4 DANG 1.22 N1M_4 O8M_4 N2M_4 O13M_4 FLAT 0.005 N1_4 O8_4 O9_4 O10_4 FLAT 0.005 N1M_4 O8M_4 O9M_4 O10M_4 FLAT 0.005 N2_4 O11_4 O12_4 O13_4 rem residue 5 DANG 2.05 Ni5_5 O8_5 DANG 2.05 Ni5_5 O9'_5 DANG 2.12 Ni5_5 O11_5 DANG 2.12 Ni5_5 O12_5 DANG 1.27 N1_5 O8_5 N1'_5 O9'_5 N2_5 O11_5 N2_5 O12_5 DANG 1.22 N1_5 O9_5 N1_5 O10_5 N1'_5 O8'_5 N1'_5 O10'_5 N2_5 O13_5 FLAT 0.005 N1_5 O8_5 O9_5 O10_5 FLAT 0.005 N1'_5 O8'_5 O9'_5 O10'_5 FLAT 0.005 N2_5 O11_5 O12_5 O13_5 BIND Ni3_3 O9'_3 WGHT 0.050000 BASF 0.49342 FVAR 0.08719 0.70651 0.45929 0.78525 0.85251 0.81224 0.85231 FVAR 0.57332 0.01942 0.02335 0.02146 -0.00261 0.00820 -0.00162 FVAR 0.02161 0.02173 0.03095 -0.00370 0.01131 -0.00774 0.02979 FVAR 0.01581 0.03603 0.00542 0.01429 0.00717 0.02466 0.02240 FVAR 0.02574 0.00446 0.01339 0.01064 0.02434 0.01811 0.02035 FVAR -0.00021 0.00922 -0.00259 0.02860 0.01884 0.02624 -0.00136 FVAR 0.01043 0.00019 0.02152 0.02531 0.02783 0.00514 0.01290 FVAR 0.00941 0.01526 0.02336 0.01771 0.00662 0.00607 0.00547 FVAR 0.02056 0.01832 0.01677 0.00330 0.00842 0.00466 0.02108 FVAR 0.02094 0.02874 0.00475 0.01204 0.00429 0.02188 0.02023 FVAR 0.03070 0.00259 0.01639 0.00160 0.02293 0.01883 0.02698 FVAR -0.00021 0.01565 0.00417 0.02002 0.02895 0.02290 -0.00176 FVAR 0.01060 0.00030 0.01746 0.02789 0.02270 0.00245 0.01145 FVAR 0.00137 0.03894 0.04798 0.03716 -0.00369 0.02213 0.00085 FVAR 0.02024 0.02129 0.02850 -0.00162 0.00971 -0.00265 0.03394 FVAR 0.04309 0.04541 0.00155 0.02531 -0.00217 0.01629 0.00884 FVAR 0.01221 -0.00136 0.00834 -0.00387 0.02260 0.01641 0.01618 FVAR -0.00035 0.01370 0.00041 0.01920 0.05585 0.01475 -0.00399 FVAR 0.01110 -0.00604 0.02491 0.07670 0.02963 0.00249 0.01549 FVAR 0.01390 0.02843 0.03093 0.02381 0.00563 0.02070 0.00856 FVAR 0.02552 0.02740 0.02226 0.00390 0.01750 0.00608 0.03560 FVAR 0.03255 0.02900 0.00906 0.02035 0.01275 0.02449 0.01917 FVAR 0.03096 0.00314 0.01772 0.00171 0.02036 0.03955 0.02520 FVAR 0.00032 0.01166 0.00209 0.06407 0.04598 0.05740 0.01420 FVAR 0.03094 0.03796 0.03395 0.01528 0.02593 -0.00258 0.01973 FVAR -0.00258 0.01926 0.01850 0.02935 -0.00183 0.01335 -0.00173 FVAR 0.01817 0.03016 0.03667 0.00324 0.00663 0.00469 0.05095 FVAR 0.01124 0.07757 -0.00694 0.03867 -0.00849 0.85851 0.31174 FVAR 0.55953 0.12871 PART 0 SUMP 1 0.00 1 196 1 197 1 198 RESI 1 MOL rem 15-crown-5 C1 1 0.029835 0.209746 0.028097 11.00000 91.00000 101.00000 = 111.00000 121.00000 131.00000 141.00000 AFIX 23 H1A 2 0.030864 0.225226 0.004318 11.00000 -1.20000 H1B 2 -0.010359 0.194047 0.020014 11.00000 -1.20000 AFIX 0 C2 1 0.067954 0.112641 0.050016 11.00000 151.00000 161.00000 = 171.00000 181.00000 191.00000 201.00000 AFIX 23 H2A 2 0.067132 0.098140 0.073928 11.00000 -1.20000 H2B 2 0.053822 0.046372 0.033243 11.00000 -1.20000 AFIX 0 C3 1 0.166965 0.056411 0.084115 11.00000 211.00000 221.00000 = 231.00000 241.00000 251.00000 261.00000 AFIX 23 H3A 2 0.162062 -0.010099 0.068491 11.00000 -1.20000 H3B 2 0.163146 0.035278 0.106391 11.00000 -1.20000 AFIX 0 C4 1 0.225084 0.107258 0.098953 11.00000 271.00000 281.00000 = 291.00000 301.00000 311.00000 321.00000 AFIX 23 H4A 2 0.255153 0.049809 0.109968 11.00000 -1.20000 H4B 2 0.225564 0.143919 0.077166 11.00000 -1.20000 AFIX 0 C5 1 0.287741 0.248188 0.143017 11.00000 871.00000 881.00000 = 891.00000 901.00000 911.00000 921.00000 AFIX 23 H5A 2 0.315993 0.204180 0.140572 11.00000 -1.20000 H5B 2 0.304648 0.265572 0.171096 11.00000 -1.20000 AFIX 0 C6 1 0.275116 0.352946 0.120026 11.00000 871.00000 881.00000 = 891.00000 899.00000 911.00000 919.00000 AFIX 23 H6A 2 0.310957 0.395550 0.130029 11.00000 -1.20000 H6B 2 0.259339 0.335867 0.092055 11.00000 -1.20000 AFIX 0 C7 1 0.217948 0.515137 0.101907 11.00000 331.00000 341.00000 = 351.00000 361.00000 371.00000 381.00000 AFIX 23 H7A 2 0.213925 0.503615 0.076202 11.00000 -1.20000 H7B 2 0.247334 0.572546 0.116299 11.00000 -1.20000 AFIX 0 C8 1 0.162179 0.549931 0.096146 11.00000 391.00000 401.00000 = 411.00000 421.00000 431.00000 441.00000 AFIX 23 H8A 2 0.161458 0.535188 0.120082 11.00000 -1.20000 H8B 2 0.156103 0.629474 0.090358 11.00000 -1.20000 AFIX 0 C9 1 0.064079 0.497222 0.060514 11.00000 451.00000 461.00000 = 471.00000 481.00000 491.00000 501.00000 AFIX 23 H9A 2 0.045799 0.568525 0.048668 11.00000 -1.20000 H9B 2 0.068711 0.491366 0.086590 11.00000 -1.20000 AFIX 0 C10 1 0.028292 0.404005 0.034558 11.00000 511.00000 521.00000 = 531.00000 541.00000 551.00000 561.00000 AFIX 23 H10A 2 -0.011737 0.412078 0.027999 11.00000 -1.20000 H10B 2 0.027880 0.406002 0.009808 11.00000 -1.20000 AFIX 0 O1 4 0.051045 0.300802 0.053844 11.00000 571.00000 581.00000 = 591.00000 601.00000 611.00000 621.00000 O2 4 0.124846 0.136458 0.060390 11.00000 631.00000 641.00000 = 651.00000 661.00000 671.00000 681.00000 O3 4 0.235971 0.185861 0.128728 11.00000 691.00000 701.00000 = 711.00000 721.00000 731.00000 741.00000 O4 4 0.234911 0.415280 0.123819 11.00000 751.00000 761.00000 = 771.00000 781.00000 791.00000 801.00000 O5 4 0.118645 0.488231 0.063989 11.00000 811.00000 821.00000 = 831.00000 841.00000 851.00000 861.00000 rem nickel+ligands NI1 5 0.151254 0.317959 -0.015659 11.00000 0.01554 0.02649 = 0.01327 0.00052 0.00850 -0.00095 O6 4 0.152070 0.314794 0.035229 11.00000 1171.00000 1181.00000 = 1191.00000 1201.00000 1211.00000 1221.00000 H6C 2 10.139730 10.268191 10.044827 11.00000 -1.50000 H6D 2 10.139462 10.374207 10.037848 11.00000 -1.50000 O7 4 0.146070 0.317831 -0.067606 11.00000 1231.00000 1241.00000 = 1251.00000 1261.00000 1271.00000 1281.00000 H7C 2 10.115404 10.315766 9.908772 11.00000 -1.50000 H7D 2 10.172606 10.331184 9.928744 11.00000 -1.50000 C11 1 0.345238 0.289555 0.071372 11.00000 1291.00000 1301.00000 = 1311.00000 1321.00000 1331.00000 1341.00000 AFIX 137 H11A 2 0.354553 0.345643 0.091352 11.00000 -1.50000 H11B 2 0.370628 0.297895 0.061300 11.00000 -1.50000 H11C 2 0.350563 0.216505 0.083019 11.00000 -1.50000 AFIX 0 C12 1 0.285777 0.302362 0.039355 11.00000 1351.00000 1361.00000 = 1371.00000 1381.00000 1391.00000 1401.00000 N3 3 0.238783 0.305757 0.015197 11.00000 1411.00000 1421.00000 = 1431.00000 1441.00000 1451.00000 1461.00000 PART 1 N1 3 0.109063 0.094503 -0.023368 21.00000 1711.00000 1721.00000 = 1731.00000 1741.00000 1751.00000 1761.00000 O8 4 0.154602 0.152722 -0.011233 21.00000 1771.00000 1781.00000 = 1791.00000 1801.00000 1811.00000 1821.00000 O9 4 0.061871 0.135969 -0.042289 21.00000 1831.00000 1841.00000 = 1851.00000 1861.00000 1871.00000 1881.00000 O10 4 0.114235 -0.004932 -0.015374 21.00000 1891.00000 1901.00000 = 1911.00000 1921.00000 1931.00000 1941.00000 PART 2 N1' 3 0.122026 0.091806 -0.019124 -21.00000 1711.00000 1721.00000 = 1731.00000 1741.00000 1751.00000 1761.00000 O8' 4 0.174428 0.081328 0.007936 -21.00000 1831.00000 1841.00000 = 1851.00000 1861.00000 1871.00000 1881.00000 O9' 4 0.097994 0.183788 -0.035238 -21.00000 1771.00000 1781.00000 = 1791.00000 1801.00000 1811.00000 1821.00000 O10' 4 0.093926 0.004880 -0.029697 -21.00000 1891.00000 1901.00000 = 1911.00000 1921.00000 1931.00000 1941.00000 PART 0 N2 3 0.095539 0.493604 -0.032835 11.00000 1471.00000 1481.00000 = 1491.00000 1501.00000 1511.00000 1521.00000 O11 4 0.149722 0.490415 -0.014371 11.00000 1531.00000 1541.00000 = 1551.00000 1561.00000 1571.00000 1581.00000 O12 4 0.070265 0.402003 -0.042307 11.00000 1591.00000 1601.00000 = 1611.00000 1621.00000 1631.00000 1641.00000 O13 4 0.070228 0.582496 -0.040671 11.00000 1651.00000 1661.00000 = 1671.00000 1681.00000 1691.00000 1701.00000 rem acetonitrile C13 1 -0.032822 0.274471 -0.110133 11.00000 931.00000 941.00000 = 951.00000 961.00000 971.00000 981.00000 AFIX 137 H13A 2 -0.001055 0.222445 -0.095956 11.00000 -1.50000 H13B 2 -0.018481 0.342176 -0.115143 11.00000 -1.50000 H13C 2 -0.062381 0.242010 -0.135122 11.00000 -1.50000 AFIX 0 C14 1 -0.057291 0.299287 -0.086736 11.00000 991.00000 1001.00000 = 1011.00000 1021.00000 1031.00000 1041.00000 N4 3 -0.077103 0.315064 -0.068312 11.00000 1051.00000 1061.00000 = 1071.00000 1081.00000 1091.00000 1101.00000 RESI 2 MOL rem 15-crown-5 SAME C1_1 > O5_1 C1 1 0.030826 0.387380 0.229001 11.00000 91.00000 101.00000 = 111.00000 119.00000 131.00000 139.00000 AFIX 23 H1A 2 -0.009630 0.402408 0.220412 11.00000 -1.20000 H1B 2 0.032888 0.376657 0.205383 11.00000 -1.20000 AFIX 0 C2 1 0.068252 0.482778 0.252664 11.00000 151.00000 161.00000 = 171.00000 179.00000 191.00000 199.00000 AFIX 23 H2A 2 0.054695 0.551575 0.237272 11.00000 -1.20000 H2B 2 0.067944 0.492237 0.276993 11.00000 -1.20000 AFIX 0 C3 1 0.165301 0.534477 0.285343 11.00000 211.00000 221.00000 = 231.00000 239.00000 251.00000 259.00000 AFIX 23 H3A 2 0.160601 0.553329 0.307423 11.00000 -1.20000 H3B 2 0.159035 0.601967 0.269858 11.00000 -1.20000 AFIX 0 C4 1 0.225829 0.492237 0.301305 11.00000 271.00000 281.00000 = 291.00000 299.00000 311.00000 319.00000 AFIX 23 H4A 2 0.229072 0.459740 0.280003 11.00000 -1.20000 H4B 2 0.254019 0.552720 0.313480 11.00000 -1.20000 AFIX 0 C5 1 0.285800 0.346422 0.342116 11.00000 871.00000 881.00000 = 891.00000 899.00000 911.00000 919.00000 AFIX 23 H5A 2 0.302487 0.325421 0.369881 11.00000 -1.20000 H5B 2 0.314599 0.391616 0.340691 11.00000 -1.20000 AFIX 0 C6 1 0.274833 0.244527 0.318393 11.00000 871.00000 881.00000 = 891.00000 901.00000 911.00000 921.00000 AFIX 23 H6A 2 0.259760 0.263277 0.290636 11.00000 -1.20000 H6B 2 0.310716 0.201864 0.328668 11.00000 -1.20000 AFIX 0 C7 1 0.220913 0.080850 0.301546 11.00000 331.00000 341.00000 = 351.00000 359.00000 371.00000 379.00000 AFIX 23 H7A 2 0.250483 0.025435 0.317824 11.00000 -1.20000 H7B 2 0.219467 0.089565 0.276569 11.00000 -1.20000 AFIX 0 C8 1 0.162632 0.046504 0.293880 11.00000 391.00000 401.00000 = 411.00000 419.00000 431.00000 439.00000 AFIX 23 H8A 2 0.156549 -0.032585 0.287267 11.00000 -1.20000 H8B 2 0.161777 0.057743 0.317938 11.00000 -1.20000 AFIX 0 C9 1 0.063043 0.101861 0.259113 11.00000 451.00000 461.00000 = 471.00000 479.00000 491.00000 499.00000 AFIX 23 H9A 2 0.067782 0.111148 0.285122 11.00000 -1.20000 H9B 2 0.045074 0.029517 0.248437 11.00000 -1.20000 AFIX 0 C10 1 0.025109 0.193570 0.231389 11.00000 511.00000 521.00000 = 531.00000 539.00000 551.00000 559.00000 AFIX 23 H10A 2 0.025197 0.192563 0.206814 11.00000 -1.20000 H10B 2 -0.014931 0.186131 0.224864 11.00000 -1.20000 AFIX 0 O1 4 0.050425 0.290899 0.252762 11.00000 571.00000 581.00000 = 591.00000 599.00000 611.00000 619.00000 O2 4 0.124516 0.455404 0.261619 11.00000 631.00000 641.00000 = 651.00000 659.00000 671.00000 679.00000 O3 4 0.235973 0.411228 0.329774 11.00000 691.00000 701.00000 = 711.00000 719.00000 731.00000 739.00000 O4 4 0.233460 0.182870 0.321735 11.00000 751.00000 761.00000 = 771.00000 779.00000 791.00000 799.00000 O5 4 0.117874 0.107787 0.262754 11.00000 811.00000 821.00000 = 831.00000 839.00000 851.00000 859.00000 rem nickel+ligands SAME Ni1_1 > N3_1 NI2 5 0.150173 0.275436 0.183786 11.00000 0.01618 0.01747 = 0.01411 0.00228 0.00902 0.00409 O6 4 0.152800 0.275790 0.235289 11.00000 1171.00000 1181.00000 = 1191.00000 1199.00000 1211.00000 1219.00000 H6C 2 10.144991 10.237221 10.248405 11.00000 -1.50000 H6D 2 10.135965 10.335443 10.230519 11.00000 -1.50000 O7 4 0.143807 0.265877 0.131346 11.00000 1231.00000 1241.00000 = 1251.00000 1259.00000 1271.00000 1279.00000 H7C 2 10.122005 10.318151 10.114702 11.00000 -1.50000 H7D 2 10.175128 10.281982 10.132113 11.00000 -1.50000 C11 1 0.344762 0.324052 0.271302 11.00000 1291.00000 1301.00000 = 1311.00000 1319.00000 1331.00000 1339.00000 AFIX 137 H11A 2 0.348498 0.386129 0.287994 11.00000 -1.50000 H11B 2 0.369224 0.336384 0.260690 11.00000 -1.50000 H11C 2 0.356667 0.256416 0.286853 11.00000 -1.50000 AFIX 0 C12 1 0.284368 0.313853 0.238728 11.00000 1351.00000 1361.00000 = 1371.00000 1379.00000 1391.00000 1399.00000 N3 3 0.237475 0.299861 0.214319 11.00000 1411.00000 1421.00000 = 1431.00000 1439.00000 1451.00000 1459.00000 PART 1 SAME N1_1 > O10_1 N1 3 0.107270 0.502075 0.176532 31.00000 1711.00000 1721.00000 = 1731.00000 1739.00000 1751.00000 1759.00000 O8 4 0.155092 0.450336 0.189662 31.00000 1771.00000 1781.00000 = 1791.00000 1799.00000 1811.00000 1819.00000 O9 4 0.063231 0.447218 0.159477 31.00000 1831.00000 1841.00000 = 1851.00000 1859.00000 1871.00000 1879.00000 O10 4 0.110349 0.603750 0.182452 31.00000 1891.00000 1901.00000 = 1911.00000 1919.00000 1931.00000 1939.00000 PART 2 SAME N1'_1 > O10'_1 N1' 3 0.123182 0.510174 0.182524 -31.00000 1711.00000 1721.00000 = 1731.00000 1739.00000 1751.00000 1759.00000 O8' 4 0.173836 0.519547 0.209162 -31.00000 1831.00000 1841.00000 = 1851.00000 1859.00000 1871.00000 1879.00000 O9' 4 0.109313 0.417240 0.164416 -31.00000 1771.00000 1781.00000 = 1791.00000 1799.00000 1811.00000 1819.00000 O10' 4 0.084578 0.577276 0.171111 -31.00000 1891.00000 1901.00000 = 1911.00000 1919.00000 1931.00000 1939.00000 PART 0 SAME N2_1 > O13_1 N2 3 0.095040 0.096925 0.166897 11.00000 1471.00000 1481.00000 = 1491.00000 1499.00000 1511.00000 1519.00000 O11 4 0.150807 0.101854 0.186250 11.00000 1531.00000 1541.00000 = 1551.00000 1559.00000 1571.00000 1579.00000 O12 4 0.070751 0.191237 0.157027 11.00000 1591.00000 1601.00000 = 1611.00000 1619.00000 1631.00000 1639.00000 O13 4 0.067736 0.014162 0.158595 11.00000 1651.00000 1661.00000 = 1671.00000 1679.00000 1691.00000 1699.00000 rem acetonitrile SAME C13_1 > N4_1 C13 1 -0.031749 0.316477 0.089962 11.00000 931.00000 941.00000 = 951.00000 959.00000 971.00000 979.00000 AFIX 137 H13A 2 -0.033387 0.249696 0.075824 11.00000 -1.50000 H13B 2 0.008410 0.338225 0.107643 11.00000 -1.50000 H13C 2 -0.052586 0.375595 0.071129 11.00000 -1.50000 AFIX 0 C14 1 -0.057906 0.295642 0.112578 11.00000 991.00000 1001.00000 = 1011.00000 1019.00000 1031.00000 1039.00000 N4 3 -0.077816 0.279589 0.130713 11.00000 1051.00000 1061.00000 = 1071.00000 1079.00000 1091.00000 1099.00000 RESI 3 MOL rem 15-crown-5 PART 1 SAME C1_1 > O5_1 C1 1 0.028201 0.208374 0.427665 51.00000 91.00000 101.00000 = 111.00000 121.00000 131.00000 141.00000 AFIX 23 H1A 2 0.029483 0.220500 0.403807 51.00000 -1.20000 H1B 2 -0.011991 0.193476 0.419760 51.00000 -1.20000 AFIX 0 C2 1 0.066400 0.115628 0.451206 51.00000 151.00000 161.00000 = 171.00000 181.00000 191.00000 201.00000 AFIX 23 H2A 2 0.064996 0.105545 0.475103 51.00000 -1.20000 H2B 2 0.052673 0.047094 0.435669 51.00000 -1.20000 AFIX 0 C3 1 0.166682 0.056163 0.487080 51.00000 211.00000 221.00000 = 231.00000 241.00000 251.00000 261.00000 AFIX 23 H3A 2 0.162641 -0.011002 0.471966 51.00000 -1.20000 H3B 2 0.161858 0.036060 0.509013 51.00000 -1.20000 AFIX 0 C4 1 0.225261 0.108157 0.502688 51.00000 271.00000 281.00000 = 291.00000 301.00000 311.00000 321.00000 AFIX 23 H4A 2 0.255316 0.050825 0.514819 51.00000 -1.20000 H4B 2 0.226612 0.141031 0.480685 51.00000 -1.20000 AFIX 0 C5 1 0.288083 0.251650 0.543516 51.00000 871.00000 881.00000 = 891.00000 901.00000 911.00000 921.00000 AFIX 23 H5A 2 0.316156 0.205931 0.541437 51.00000 -1.20000 H5B 2 0.305398 0.272230 0.571380 51.00000 -1.20000 AFIX 0 C6 1 0.275387 0.352692 0.519407 51.00000 871.00000 881.00000 = 891.00000 899.00000 911.00000 919.00000 AFIX 23 H6A 2 0.311188 0.395136 0.529044 51.00000 -1.20000 H6B 2 0.260191 0.332157 0.491779 51.00000 -1.20000 AFIX 0 C7 1 0.217376 0.517433 0.498389 51.00000 331.00000 341.00000 = 351.00000 361.00000 371.00000 381.00000 AFIX 23 H7A 2 0.212857 0.503037 0.472674 51.00000 -1.20000 H7B 2 0.246833 0.575203 0.512030 51.00000 -1.20000 AFIX 0 C8 1 0.161219 0.553586 0.492832 51.00000 391.00000 401.00000 = 411.00000 421.00000 431.00000 441.00000 AFIX 23 H8A 2 0.161248 0.542233 0.517210 51.00000 -1.20000 H8B 2 0.154387 0.632340 0.485768 51.00000 -1.20000 AFIX 0 C9 1 0.062804 0.498813 0.457403 51.00000 451.00000 461.00000 = 471.00000 481.00000 491.00000 501.00000 AFIX 23 H9A 2 0.044681 0.569271 0.444499 51.00000 -1.20000 H9B 2 0.066667 0.496466 0.483299 51.00000 -1.20000 AFIX 0 C10 1 0.027063 0.402983 0.432246 51.00000 511.00000 521.00000 = 531.00000 541.00000 551.00000 561.00000 AFIX 23 H10A 2 -0.013070 0.411450 0.425433 51.00000 -1.20000 H10B 2 0.026914 0.401923 0.407585 51.00000 -1.20000 AFIX 0 O1 4 0.050327 0.301466 0.453052 51.00000 571.00000 581.00000 = 591.00000 601.00000 611.00000 621.00000 O2 4 0.124149 0.136732 0.462064 51.00000 631.00000 641.00000 = 651.00000 661.00000 671.00000 681.00000 O3 4 0.236436 0.189363 0.530511 51.00000 691.00000 701.00000 = 711.00000 721.00000 731.00000 741.00000 O4 4 0.234372 0.418495 0.521601 51.00000 751.00000 761.00000 = 771.00000 781.00000 791.00000 801.00000 O5 4 0.117934 0.487747 0.461803 51.00000 811.00000 821.00000 = 831.00000 841.00000 851.00000 861.00000 PART 2 SAME C1_1 > O5_1 C1' 1 0.280279 0.379936 0.535112 -51.00000 91.00000 101.00000 = 111.00000 121.00000 131.00000 141.00000 AFIX 23 H1'1 2 0.322487 0.385562 0.547943 -51.00000 -1.20000 H1'2 2 0.270436 0.373007 0.555397 -51.00000 -1.20000 AFIX 0 C2' 1 0.249919 0.476183 0.508209 -51.00000 151.00000 161.00000 = 171.00000 181.00000 191.00000 201.00000 AFIX 23 H2'1 2 0.271170 0.545084 0.520249 -51.00000 -1.20000 H2'2 2 0.247016 0.465561 0.482817 -51.00000 -1.20000 AFIX 0 C3' 1 0.155285 0.548129 0.471233 -51.00000 211.00000 221.00000 = 231.00000 241.00000 251.00000 261.00000 AFIX 23 H3'1 2 0.159542 0.538527 0.448462 -51.00000 -1.20000 H3'2 2 0.161575 0.626347 0.479092 -51.00000 -1.20000 AFIX 0 C4' 1 0.096419 0.510676 0.461352 -51.00000 271.00000 281.00000 = 291.00000 301.00000 311.00000 321.00000 AFIX 23 H4'1 2 0.094563 0.514354 0.485241 -51.00000 -1.20000 H4'2 2 0.066947 0.561123 0.441668 -51.00000 -1.20000 AFIX 0 C5' 1 0.035973 0.353193 0.444774 -51.00000 871.00000 881.00000 = 891.00000 901.00000 911.00000 921.00000 AFIX 23 H5'1 2 0.000313 0.387808 0.423511 -51.00000 -1.20000 H5'2 2 0.037935 0.366216 0.469749 -51.00000 -1.20000 AFIX 0 C6' 1 0.033112 0.234258 0.437621 -51.00000 871.00000 881.00000 = 891.00000 899.00000 911.00000 919.00000 AFIX 23 H6'1 2 -0.006581 0.206763 0.426173 -51.00000 -1.20000 H6'2 2 0.046207 0.216542 0.419573 -51.00000 -1.20000 AFIX 0 C7' 1 0.077970 0.073570 0.474151 -51.00000 331.00000 341.00000 = 351.00000 361.00000 371.00000 381.00000 AFIX 23 H7'1 2 0.043417 0.040188 0.451468 -51.00000 -1.20000 H7'2 2 0.085229 0.037876 0.498484 -51.00000 -1.20000 AFIX 0 C8' 1 0.129031 0.061652 0.470126 -51.00000 391.00000 401.00000 = 411.00000 421.00000 431.00000 441.00000 AFIX 23 H8'1 2 0.137598 -0.017173 0.469900 -51.00000 -1.20000 H8'2 2 0.120209 0.094289 0.444981 -51.00000 -1.20000 AFIX 0 C9' 1 0.227697 0.102085 0.499185 -51.00000 451.00000 461.00000 = 471.00000 481.00000 491.00000 501.00000 AFIX 23 H9'1 2 0.217122 0.112963 0.471749 -51.00000 -1.20000 H9'2 2 0.243833 0.027404 0.507636 -51.00000 -1.20000 AFIX 0 C10' 1 0.270849 0.187066 0.525523 -51.00000 511.00000 521.00000 = 531.00000 541.00000 551.00000 561.00000 AFIX 23 H10C 2 0.271487 0.191597 0.550322 -51.00000 -1.20000 H10D 2 0.309618 0.165135 0.531942 -51.00000 -1.20000 AFIX 0 O1' 4 0.257037 0.289391 0.507324 -51.00000 571.00000 581.00000 = 591.00000 601.00000 611.00000 621.00000 O2' 4 0.194182 0.480766 0.502582 -51.00000 631.00000 641.00000 = 651.00000 661.00000 671.00000 681.00000 O3' 4 0.084185 0.404379 0.446711 -51.00000 691.00000 701.00000 = 711.00000 721.00000 731.00000 741.00000 O4' 4 0.070725 0.187374 0.475468 -51.00000 751.00000 761.00000 = 771.00000 781.00000 791.00000 801.00000 O5' 4 0.178524 0.115701 0.502239 -51.00000 811.00000 821.00000 = 831.00000 841.00000 851.00000 861.00000 rem nickel+ligands PART 1 SAME NI1_1 > N3_1 NI3 5 0.148968 0.316391 0.383015 71.00000 1111.00000 1121.00000 = 1131.00000 1141.00000 1151.00000 1161.00000 O6 4 0.150742 0.311879 0.433610 71.00000 1171.00000 1181.00000 = 1191.00000 1201.00000 1211.00000 1221.00000 H6C 2 10.150270 10.256349 10.446081 11.00000 -1.50000 H6D 2 10.137191 10.363033 10.439846 11.00000 -1.50000 O7 4 0.143766 0.318177 0.331004 71.00000 1231.00000 1241.00000 = 1251.00000 1261.00000 1271.00000 1281.00000 H7C 2 10.114264 10.322506 10.307602 11.00000 -1.50000 H7D 2 10.169971 10.345284 10.328403 11.00000 -1.50000 C11 1 0.342158 0.265890 0.469429 11.00000 1291.00000 1301.00000 = 1311.00000 1321.00000 1331.00000 1341.00000 AFIX 137 H11A 2 0.346085 0.190852 0.479323 11.00000 -1.50000 H11B 2 0.352579 0.318164 0.490707 11.00000 -1.50000 H11C 2 0.367659 0.275946 0.459522 11.00000 -1.50000 AFIX 0 C12 1 0.283506 0.284596 0.438132 11.00000 1351.00000 1361.00000 = 1371.00000 1381.00000 1391.00000 1401.00000 N3 3 0.235936 0.294774 0.413825 11.00000 1411.00000 1421.00000 = 1431.00000 1441.00000 1451.00000 1461.00000 PART 1 SAME N1_1 > O10_1 N1 3 0.107089 0.090439 0.375803 1961.00000 1711.00000 1721.00000 = 1731.00000 1741.00000 1751.00000 1761.00000 O8 4 0.153631 0.146914 0.387603 1961.00000 1771.00000 1781.00000 = 1791.00000 1801.00000 1811.00000 1821.00000 O9 4 0.059366 0.131438 0.356681 1961.00000 1831.00000 1841.00000 = 1851.00000 1861.00000 1871.00000 1881.00000 O10 4 0.112554 -0.009489 0.384756 1961.00000 1891.00000 1901.00000 = 1911.00000 1921.00000 1931.00000 1941.00000 PART 3 SAME N1'_1 > O10'_1 N1' 3 0.119413 0.087570 0.381230 1971.00000 1711.00000 1721.00000 = 1731.00000 1741.00000 1751.00000 1761.00000 O8' 4 0.171500 0.076409 0.407818 1971.00000 1831.00000 1841.00000 = 1851.00000 1861.00000 1871.00000 1881.00000 O9' 4 0.098987 0.181584 0.364793 1971.00000 1771.00000 1781.00000 = 1791.00000 1801.00000 1811.00000 1821.00000 O10' 4 0.086722 0.008630 0.370312 1971.00000 1891.00000 1901.00000 = 1911.00000 1921.00000 1931.00000 1941.00000 PART 1 SAME N2_1 > O13_1 N2 3 0.100339 0.496496 0.369121 71.00000 1471.00000 1481.00000 = 1491.00000 1501.00000 1511.00000 1521.00000 O11 4 0.153291 0.486809 0.387721 71.00000 1531.00000 1541.00000 = 1551.00000 1561.00000 1571.00000 1581.00000 O12 4 0.069189 0.411127 0.357184 71.00000 1591.00000 1601.00000 = 1611.00000 1621.00000 1631.00000 1641.00000 O13 4 0.076493 0.586983 0.361671 71.00000 1651.00000 1661.00000 = 1671.00000 1681.00000 1691.00000 1701.00000 PART 2 SAME NI1_1 > O7_1 NI3M 5 0.155472 0.271567 0.385972 -71.00000 1111.00000 1121.00000 = 1131.00000 1139.00000 1151.00000 1159.00000 O6M 4 0.154743 0.283687 0.435787 -71.00000 1171.00000 1181.00000 = 1191.00000 1199.00000 1211.00000 1219.00000 O7M 4 0.152496 0.270257 0.334523 -71.00000 1231.00000 1241.00000 = 1251.00000 1259.00000 1271.00000 1279.00000 SAME N1_1 > O10_1 N1M 3 0.108136 0.496951 0.371012 1981.00000 1711.00000 1721.00000 = 1731.00000 1739.00000 1751.00000 1759.00000 O8M 4 0.153009 0.446840 0.377347 1981.00000 1771.00000 1781.00000 = 1791.00000 1799.00000 1811.00000 1819.00000 O9M 4 0.068651 0.442161 0.367582 1981.00000 1831.00000 1841.00000 = 1851.00000 1859.00000 1871.00000 1879.00000 O10M 4 0.107933 0.598138 0.368788 1981.00000 1891.00000 1901.00000 = 1911.00000 1919.00000 1931.00000 1939.00000 PART 2 SAME N2_1 > O13_1 N2M 3 0.091944 0.116023 0.366431 -71.00000 1471.00000 1481.00000 = 1491.00000 1499.00000 1511.00000 1519.00000 O11M 4 0.146566 0.108751 0.384441 -71.00000 1531.00000 1541.00000 = 1551.00000 1559.00000 1571.00000 1579.00000 O12M 4 0.070927 0.210855 0.356061 -71.00000 1591.00000 1601.00000 = 1611.00000 1619.00000 1631.00000 1639.00000 O13M 4 0.062019 0.040046 0.366716 -71.00000 1651.00000 1661.00000 = 1671.00000 1679.00000 1691.00000 1699.00000 PART 0 rem acetonitrile SAME C13_1 > N4_1 C13 1 -0.029179 0.271079 0.290334 11.00000 931.00000 941.00000 = 951.00000 961.00000 971.00000 981.00000 AFIX 137 H13A 2 0.007734 0.233908 0.306907 11.00000 -1.50000 H13B 2 -0.022966 0.340618 0.280881 11.00000 -1.50000 H13C 2 -0.054686 0.224196 0.267912 11.00000 -1.50000 AFIX 0 C14 1 -0.055283 0.292584 0.313003 11.00000 991.00000 1001.00000 = 1011.00000 1021.00000 1031.00000 1041.00000 N4 3 -0.078344 0.306920 0.328882 11.00000 1051.00000 1061.00000 = 1071.00000 1081.00000 1091.00000 1101.00000 RESI 4 MOL rem 15-crown-5 PART 1 SAME C1_1 > O5_1 C1 1 0.029440 0.196616 0.630018 61.00000 91.00000 101.00000 = 111.00000 121.00000 131.00000 141.00000 AFIX 23 H1A 2 0.029587 0.206152 0.605632 61.00000 -1.20000 H1B 2 -0.010444 0.182895 0.623028 61.00000 -1.20000 AFIX 0 C2 1 0.068511 0.103500 0.654362 61.00000 151.00000 161.00000 = 171.00000 181.00000 191.00000 201.00000 AFIX 23 H2A 2 0.071282 0.100057 0.679900 61.00000 -1.20000 H2B 2 0.052840 0.032847 0.640597 61.00000 -1.20000 AFIX 0 C3 1 0.166927 0.046637 0.688145 61.00000 211.00000 221.00000 = 231.00000 241.00000 251.00000 261.00000 AFIX 23 H3A 2 0.161139 -0.027071 0.676249 61.00000 -1.20000 H3B 2 0.164646 0.040298 0.711818 61.00000 -1.20000 AFIX 0 C4 1 0.224319 0.092157 0.698757 61.00000 271.00000 281.00000 = 291.00000 301.00000 311.00000 321.00000 AFIX 23 H4A 2 0.254344 0.035106 0.711885 61.00000 -1.20000 H4B 2 0.223098 0.116260 0.674825 61.00000 -1.20000 AFIX 0 C5 1 0.289275 0.246187 0.743701 60.50000 871.00000 881.00000 = 891.00000 901.00000 911.00000 921.00000 AFIX 23 H5A 2 0.320024 0.205034 0.743277 61.00000 -1.20000 H5B 2 0.301706 0.259465 0.771390 61.00000 -1.20000 AFIX 0 C6 1 0.279184 0.351510 0.723131 60.50000 871.00000 881.00000 = 891.00000 899.00000 911.00000 919.00000 AFIX 23 H6A 2 0.315171 0.394500 0.734640 61.00000 -1.20000 H6B 2 0.264009 0.339513 0.694937 61.00000 -1.20000 AFIX 0 C7 1 0.223044 0.501399 0.703694 61.00000 331.00000 341.00000 = 351.00000 361.00000 371.00000 381.00000 AFIX 23 H7A 2 0.220980 0.480891 0.679165 61.00000 -1.20000 H7B 2 0.252295 0.559668 0.717038 61.00000 -1.20000 AFIX 0 C8 1 0.165177 0.539910 0.695129 61.00000 391.00000 401.00000 = 411.00000 421.00000 431.00000 441.00000 AFIX 23 H8A 2 0.163576 0.535971 0.719112 61.00000 -1.20000 H8B 2 0.158213 0.616784 0.685731 61.00000 -1.20000 AFIX 0 C9 1 0.067071 0.486638 0.659111 61.00000 451.00000 461.00000 = 471.00000 481.00000 491.00000 501.00000 AFIX 23 H9A 2 0.051122 0.557728 0.645798 61.00000 -1.20000 H9B 2 0.068745 0.486334 0.684307 61.00000 -1.20000 AFIX 0 C10 1 0.031542 0.392937 0.633676 61.00000 511.00000 521.00000 = 531.00000 541.00000 551.00000 561.00000 AFIX 23 H10A 2 -0.008999 0.403199 0.625738 61.00000 -1.20000 H10B 2 0.033124 0.390694 0.609666 61.00000 -1.20000 AFIX 0 O1 4 0.053002 0.291738 0.654818 61.00000 571.00000 581.00000 = 591.00000 601.00000 611.00000 621.00000 O2 4 0.123713 0.122031 0.660395 61.00000 631.00000 641.00000 = 651.00000 661.00000 671.00000 681.00000 O3 4 0.237141 0.183571 0.724617 61.00000 691.00000 701.00000 = 711.00000 721.00000 731.00000 741.00000 O4 4 0.236725 0.408442 0.728553 61.00000 751.00000 761.00000 = 771.00000 781.00000 791.00000 801.00000 O5 4 0.122713 0.468298 0.665296 61.00000 811.00000 821.00000 = 831.00000 841.00000 851.00000 861.00000 PART 3 SAME C5_4 C6_4 C5M 1 0.287006 0.337743 0.744480 60.50000 871.00000 881.00000 = 891.00000 899.00000 911.00000 919.00000 C6M 1 0.274074 0.244166 0.716444 60.50000 871.00000 881.00000 = 891.00000 901.00000 911.00000 921.00000 PART 2 SAME C1_1 > O5_1 C1' 1 0.272640 0.410869 0.729860 -61.00000 91.00000 101.00000 = 111.00000 121.00000 131.00000 141.00000 AFIX 23 H1'1 2 0.311399 0.430427 0.735687 -61.00000 -1.20000 H1'2 2 0.275022 0.399779 0.755062 -61.00000 -1.20000 AFIX 0 C2' 1 0.231783 0.501667 0.707615 -61.00000 151.00000 161.00000 = 171.00000 181.00000 191.00000 201.00000 AFIX 23 H2'1 2 0.247254 0.571645 0.721948 -61.00000 -1.20000 H2'2 2 0.227219 0.509112 0.681599 -61.00000 -1.20000 AFIX 0 C3' 1 0.128480 0.535522 0.671549 -61.00000 211.00000 221.00000 = 231.00000 241.00000 251.00000 261.00000 AFIX 23 H3'1 2 0.119361 0.508222 0.645678 -61.00000 -1.20000 H3'2 2 0.135112 0.615698 0.672841 -61.00000 -1.20000 AFIX 0 C4' 1 0.080101 0.508696 0.678249 -61.00000 271.00000 281.00000 = 291.00000 301.00000 311.00000 321.00000 AFIX 23 H4'1 2 0.091526 0.532323 0.704984 -61.00000 -1.20000 H4'2 2 0.045439 0.550815 0.659338 -61.00000 -1.20000 AFIX 0 C5' 1 0.029668 0.356184 0.635067 -61.00000 871.00000 881.00000 = 891.00000 901.00000 911.00000 921.00000 AFIX 23 H5'1 2 0.043858 0.382319 0.618398 -61.00000 -1.20000 H5'2 2 -0.009509 0.385803 0.624203 -61.00000 -1.20000 AFIX 0 C6' 1 0.027516 0.234511 0.634304 -61.00000 871.00000 881.00000 = 891.00000 899.00000 911.00000 919.00000 AFIX 23 H6'1 2 0.013390 0.207609 0.650924 -61.00000 -1.20000 H6'2 2 0.001000 0.208351 0.607172 -61.00000 -1.20000 AFIX 0 C7' 1 0.095231 0.086123 0.658350 -61.00000 331.00000 341.00000 = 351.00000 361.00000 371.00000 381.00101 AFIX 23 H7'1 2 0.067567 0.040804 0.635650 -61.00000 -1.20000 H7'2 2 0.089746 0.069893 0.680268 -61.00000 -1.20000 AFIX 0 C8' 1 0.154366 0.054887 0.670031 -61.00000 391.00000 401.00000 = 411.00000 421.00000 431.00000 441.00000 AFIX 23 H8'1 2 0.161544 -0.023109 0.678137 -61.00000 -1.20000 H8'2 2 0.159654 0.064812 0.647713 -61.00000 -1.20000 AFIX 0 C9' 1 0.247942 0.120005 0.705209 -61.00000 451.00000 461.00000 = 471.00000 481.00000 491.00000 501.00000 AFIX 23 H9'1 2 0.242791 0.122571 0.678928 -61.00000 -1.20000 H9'2 2 0.268475 0.051426 0.718387 -61.00000 -1.20000 AFIX 0 C10' 1 0.281467 0.216966 0.728765 -61.00000 511.00000 521.00000 = 531.00000 541.00000 551.00000 561.00000 AFIX 23 H10C 2 0.283854 0.217273 0.754200 -61.00000 -1.20000 H10D 2 0.320983 0.213531 0.734046 -61.00000 -1.20000 AFIX 0 O1' 4 0.254038 0.312928 0.707701 -61.00000 571.00000 581.00000 = 591.00000 601.00000 611.00000 621.00000 O2' 4 0.177937 0.480040 0.702786 -61.00000 631.00000 641.00000 = 651.00000 661.00000 671.00000 681.00000 O3' 4 0.066374 0.395518 0.673967 -61.00000 691.00000 701.00000 = 711.00000 721.00000 731.00000 741.00000 O4' 4 0.083533 0.194373 0.648595 -61.00000 751.00000 761.00000 = 771.00000 781.00000 791.00000 801.00000 O5' 4 0.192869 0.123065 0.701641 -61.00000 811.00000 821.00000 = 831.00000 841.00000 851.00000 861.00000 rem nickel+ligands PART 1 SAME NI1_1 > N3_1 NI4 5 0.154768 0.317413 0.585431 81.00000 1111.00000 1121.00000 = 1131.00000 1141.00000 1151.00000 1161.00000 O6 4 0.155496 0.315834 0.635702 81.00000 1171.00000 1181.00000 = 1191.00000 1201.00000 1211.00000 1221.00000 H6C 2 10.152226 10.258715 10.648932 11.00000 -1.50000 H6D 2 10.133857 10.359069 10.637092 11.00000 -1.50000 O7 4 0.147820 0.317631 0.532623 81.00000 1231.00000 1241.00000 = 1251.00000 1261.00000 1271.00000 1281.00000 H7C 2 10.123837 10.308270 10.509624 11.00000 -1.50000 H7D 2 10.179646 10.314113 10.535245 11.00000 -1.50000 C11 1 0.347469 0.329613 0.672578 11.00000 1291.00000 1301.00000 = 1311.00000 1319.00000 1331.00000 1339.00000 AFIX 137 H11A 2 0.352260 0.392056 0.689415 11.00000 -1.50000 H11B 2 0.371997 0.339771 0.661902 11.00000 -1.50000 H11C 2 0.358383 0.261783 0.687998 11.00000 -1.50000 AFIX 0 C12 1 0.288081 0.322570 0.640723 11.00000 1351.00000 1361.00000 = 1371.00000 1379.00000 1391.00000 1399.00000 N3 3 0.241711 0.312789 0.616235 11.00000 1411.00000 1421.00000 = 1431.00000 1439.00000 1451.00000 1459.00000 SAME N1_1 > O10_1 N1 3 0.111182 0.094667 0.575806 81.00000 1711.00000 1721.00000 = 1731.00000 1741.00000 1751.00000 1761.00000 O8 4 0.158629 0.150921 0.589706 81.00000 1771.00000 1781.00000 = 1791.00000 1801.00000 1811.00000 1821.00000 O9 4 0.065662 0.142122 0.559385 81.00000 1831.00000 1841.00000 = 1851.00000 1861.00000 1871.00000 1881.00000 O10 4 0.113914 -0.005898 0.579736 81.00000 1891.00000 1901.00000 = 1911.00000 1921.00000 1931.00000 1941.00000 PART 1 SAME N2_1 > O13_1 N2 3 0.095959 0.486680 0.567155 81.00000 1471.00000 1481.00000 = 1491.00000 1501.00000 1511.00000 1521.00000 O11 4 0.150648 0.486247 0.585390 81.00000 1531.00000 1541.00000 = 1551.00000 1561.00000 1571.00000 1581.00000 O12 4 0.071982 0.393668 0.559125 81.00000 1591.00000 1601.00000 = 1611.00000 1621.00000 1631.00000 1641.00000 O13 4 0.071161 0.575785 0.558942 81.00000 1651.00000 1661.00000 = 1671.00000 1681.00000 1691.00000 1701.00000 PART 2 SAME NI1_1 > O7_1 NI4M 5 0.148202 0.272845 0.582710 -81.00000 1111.00000 1121.00000 = 1131.00000 1139.00000 1151.00000 1159.00000 O6M 4 0.150767 0.279212 0.634125 -81.00000 1171.00000 1181.00000 = 1191.00000 1199.00000 1211.00000 1219.00000 O7M 4 0.141866 0.255497 0.530627 -81.00000 1231.00000 1241.00000 = 1251.00000 1259.00000 1271.00000 1279.00000 SAME N1'_1 > O10'_1 N1M 3 0.120571 0.506516 0.582680 -81.00000 1711.00000 1721.00000 = 1731.00000 1739.00000 1751.00000 1759.00000 O8M 4 0.169957 0.523365 0.608700 -81.00000 1831.00000 1841.00000 = 1851.00000 1859.00000 1871.00000 1879.00000 O9M 4 0.105920 0.416955 0.562342 -81.00000 1771.00000 1781.00000 = 1791.00000 1799.00000 1811.00000 1819.00000 O10M 4 0.078150 0.571472 0.572228 -81.00000 1891.00000 1901.00000 = 1911.00000 1919.00000 1931.00000 1939.00000 PART 2 SAME N2_1 > O13_1 N2M 3 0.096605 0.089968 0.566680 -81.00000 1471.00000 1481.00000 = 1491.00000 1499.00000 1511.00000 1519.00000 O11M 4 0.153172 0.098709 0.587207 -81.00000 1531.00000 1541.00000 = 1551.00000 1559.00000 1571.00000 1579.00000 O12M 4 0.073619 0.184163 0.558074 -81.00000 1591.00000 1601.00000 = 1611.00000 1619.00000 1631.00000 1639.00000 O13M 4 0.074945 -0.000983 0.560607 -81.00000 1651.00000 1661.00000 = 1671.00000 1679.00000 1691.00000 1699.00000 PART 0 rem acetonitrile SAME C13_1 > N4_1 C13 1 -0.032526 0.292884 0.489397 11.00000 931.00000 941.00000 = 951.00000 961.00000 971.00000 981.00000 AFIX 137 H13A 2 -0.003246 0.235113 0.499616 11.00000 -1.50000 H13B 2 -0.014963 0.363158 0.489664 11.00000 -1.50000 H13C 2 -0.062997 0.274970 0.462459 11.00000 -1.50000 AFIX 0 C14 1 -0.056469 0.300794 0.513457 11.00000 991.00000 1001.00000 = 1011.00000 1021.00000 1031.00000 1041.00000 N4 3 -0.074179 0.307184 0.532937 11.00000 1051.00000 1061.00000 = 1071.00000 1081.00000 1091.00000 1101.00000 RESI 5 MOL PART 1 rem 15-crown-5 SAME C1_1 > O5_1 C1 1 0.033281 0.388367 0.829813 1951.00000 91.00000 101.00000 = 111.00000 119.00000 131.00000 139.00000 AFIX 23 H1A 2 -0.006983 0.404788 0.821389 1951.00000 -1.20000 H1B 2 0.034793 0.375457 0.806080 1951.00000 -1.20000 AFIX 0 C2 1 0.070885 0.483562 0.852303 1951.00000 151.00000 161.00000 = 171.00000 179.00000 191.00000 199.00000 AFIX 23 H2A 2 0.057087 0.551444 0.836391 1951.00000 -1.20000 H2B 2 0.071202 0.495242 0.876770 1951.00000 -1.20000 AFIX 0 C3 1 0.169708 0.535298 0.883732 1951.00000 211.00000 221.00000 = 231.00000 239.00000 251.00000 259.00000 AFIX 23 H3A 2 0.164765 0.561814 0.905027 1951.00000 -1.20000 H3B 2 0.165471 0.598709 0.867007 1951.00000 -1.20000 AFIX 0 C4 1 0.227967 0.485997 0.900826 1951.00000 271.00000 281.00000 = 291.00000 299.00000 311.00000 319.00000 AFIX 23 H4A 2 0.230515 0.447881 0.880065 1951.00000 -1.20000 H4B 2 0.257451 0.544526 0.911963 1951.00000 -1.20000 AFIX 0 C5 1 0.288267 0.342923 0.943217 1951.00000 871.00000 881.00000 = 891.00000 899.00000 911.00000 919.00000 AFIX 23 H5A 2 0.304850 0.324489 0.971183 1951.00000 -1.20000 H5B 2 0.317404 0.385630 0.941358 1951.00000 -1.20000 AFIX 0 C6 1 0.276928 0.239970 0.920925 1951.00000 871.00000 881.00000 = 891.00000 901.00000 911.00000 921.00000 AFIX 23 H6A 2 0.263259 0.256372 0.893208 1951.00000 -1.20000 H6B 2 0.312534 0.195887 0.932166 1951.00000 -1.20000 AFIX 0 C7 1 0.221004 0.079143 0.902988 1951.00000 331.00000 341.00000 = 351.00000 359.00000 371.00000 379.00000 AFIX 23 H7A 2 0.251075 0.023963 0.918716 1951.00000 -1.20000 H7B 2 0.217967 0.088210 0.877496 1951.00000 -1.20000 AFIX 0 C8 1 0.163527 0.043599 0.896817 1951.00000 391.00000 401.00000 = 411.00000 419.00000 431.00000 439.00000 AFIX 23 H8A 2 0.157569 -0.035901 0.890920 1951.00000 -1.20000 H8B 2 0.163036 0.057476 0.920885 1951.00000 -1.20000 AFIX 0 C9 1 0.064551 0.102573 0.860743 1951.00000 451.00000 461.00000 = 471.00000 479.00000 491.00000 499.00000 AFIX 23 H9A 2 0.068966 0.113354 0.886599 1951.00000 -1.20000 H9B 2 0.045983 0.030544 0.850247 1951.00000 -1.20000 AFIX 0 C10 1 0.027514 0.193697 0.832811 1951.00000 511.00000 521.00000 = 531.00000 539.00000 551.00000 559.00000 AFIX 23 H10A 2 0.028380 0.191775 0.808527 1951.00000 -1.20000 H10B 2 -0.012791 0.186495 0.825750 1951.00000 -1.20000 AFIX 0 O1 4 0.052308 0.292563 0.853920 1951.00000 571.00000 581.00000 = 591.00000 599.00000 611.00000 619.00000 O2 4 0.127231 0.455265 0.861014 1951.00000 631.00000 641.00000 = 651.00000 659.00000 671.00000 679.00000 O3 4 0.237959 0.411780 0.930083 1951.00000 691.00000 701.00000 = 711.00000 719.00000 731.00000 739.00000 O4 4 0.234366 0.181065 0.923304 1951.00000 751.00000 761.00000 = 771.00000 779.00000 791.00000 799.00000 O5 4 0.119103 0.104747 0.864923 1951.00000 811.00000 821.00000 = 831.00000 839.00000 851.00000 859.00000 PART 2 SAME C1_1 > O5_1 C1' 1 0.267230 0.200172 0.928605 -1951.00000 91.00000 101.00000 = 111.00000 119.00000 131.00000 139.00000 AFIX 23 H1'1 2 0.262786 0.211119 0.951245 -1951.00000 -1.20000 H1'2 2 0.307603 0.180371 0.938357 -1951.00000 -1.20000 AFIX 0 C2' 1 0.226643 0.113908 0.901340 -1951.00000 151.00000 161.00000 = 171.00000 179.00000 191.00000 199.00000 AFIX 23 H2'1 2 0.218957 0.124860 0.874582 -1951.00000 -1.20000 H2'2 2 0.243324 0.039897 0.910534 -1951.00000 -1.20000 AFIX 0 C3' 1 0.127096 0.074898 0.868388 -1951.00000 211.00000 221.00000 = 231.00000 239.00000 251.00000 259.00000 AFIX 23 H3'1 2 0.134588 -0.003426 0.866192 -1951.00000 -1.20000 H3'2 2 0.117024 0.113094 0.843817 -1951.00000 -1.20000 AFIX 0 C4' 1 0.079498 0.087133 0.876804 -1951.00000 271.00000 281.00000 = 291.00000 299.00000 311.00000 319.00000 AFIX 23 H4'1 2 0.045156 0.045095 0.857407 -1951.00000 -1.20000 H4'2 2 0.092450 0.058921 0.903321 -1951.00000 -1.20000 AFIX 0 C5' 1 0.030820 0.243376 0.835247 -1951.00000 871.00000 881.00000 = 891.00000 899.00000 911.00000 919.00000 AFIX 23 H5'1 2 -0.007586 0.208582 0.822051 -1951.00000 -1.20000 H5'2 2 0.048472 0.226816 0.819819 -1951.00000 -1.20000 AFIX 0 C6' 1 0.025051 0.364133 0.837315 -1951.00000 871.00000 881.00000 = 891.00000 901.00000 911.00000 921.00000 AFIX 23 H6'1 2 -0.005187 0.393131 0.811460 -1951.00000 -1.20000 H6'2 2 0.014739 0.382296 0.856814 -1951.00000 -1.20000 AFIX 0 C7' 1 0.086220 0.519384 0.860479 -1951.00000 331.00000 341.00000 = 351.00000 359.00000 371.00000 379.00000 AFIX 23 H7'1 2 0.082351 0.527072 0.883474 -1951.00000 -1.20000 H7'2 2 0.056645 0.565678 0.838999 -1951.00000 -1.20000 AFIX 0 C8' 1 0.144566 0.554294 0.870834 -1951.00000 391.00000 401.00000 = 411.00000 419.00000 431.00000 439.00000 AFIX 23 H8'1 2 0.146864 0.552738 0.847097 -1951.00000 -1.20000 H8'2 2 0.151759 0.630517 0.880878 -1951.00000 -1.20000 AFIX 0 C9' 1 0.241669 0.494457 0.903346 -1951.00000 451.00000 461.00000 = 471.00000 479.00000 491.00000 499.00000 AFIX 23 H9'1 2 0.261851 0.560714 0.918808 -1951.00000 -1.20000 H9'2 2 0.236054 0.501633 0.877016 -1951.00000 -1.20000 AFIX 0 C10' 1 0.276105 0.393525 0.923501 -1951.00000 511.00000 521.00000 = 531.00000 539.00000 551.00000 559.00000 AFIX 23 H10C 2 0.313928 0.399479 0.926095 -1951.00000 -1.20000 H10D 2 0.282989 0.390295 0.950258 -1951.00000 -1.20000 AFIX 0 O1' 4 0.250101 0.297210 0.904172 -1951.00000 571.00000 581.00000 = 591.00000 599.00000 611.00000 619.00000 O2' 4 0.175403 0.124523 0.901251 -1951.00000 631.00000 641.00000 = 651.00000 659.00000 671.00000 679.00000 O3' 4 0.066195 0.200153 0.874329 -1951.00000 691.00000 701.00000 = 711.00000 719.00000 731.00000 739.00000 O4' 4 0.079062 0.409847 0.848610 -1951.00000 751.00000 761.00000 = 771.00000 779.00000 791.00000 799.00000 O5' 4 0.187476 0.482923 0.900080 -1951.00000 811.00000 821.00000 = 831.00000 839.00000 851.00000 859.00000 PART 0 rem nickel+ligands SAME Ni1_1 > N3_1 NI5 5 0.152881 0.276202 0.784911 11.00000 0.01702 0.01666 = 0.01552 -0.00269 0.00976 -0.00141 O6 4 0.153754 0.273762 0.835798 11.00000 1171.00000 1181.00000 = 1191.00000 1199.00000 1211.00000 1219.00000 H6C 2 10.153493 10.245399 10.854334 11.00000 -1.50000 H6D 2 10.140401 10.335999 10.832747 11.00000 -1.50000 O7 4 0.148625 0.272697 0.733401 11.00000 1231.00000 1241.00000 = 1251.00000 1259.00000 1271.00000 1279.00000 H7C 2 10.125669 10.321054 10.719049 11.00000 -1.50000 H7D 2 10.174685 10.272985 10.728752 11.00000 -1.50000 C11 1 0.348132 0.282753 0.871979 11.00000 1291.00000 1301.00000 = 1311.00000 1319.00000 1331.00000 1339.00000 AFIX 137 H11A 2 0.356704 0.209531 0.883859 11.00000 -1.50000 H11B 2 0.355747 0.337903 0.891912 11.00000 -1.50000 H11C 2 0.372441 0.297251 0.861384 11.00000 -1.50000 AFIX 0 C12 1 0.287650 0.288089 0.840290 11.00000 1351.00000 1361.00000 = 1371.00000 1379.00000 1391.00000 1399.00000 N3 3 0.240647 0.285456 0.816342 11.00000 1411.00000 1421.00000 = 1431.00000 1439.00000 1451.00000 1459.00000 PART 1 SAME N1_1 > O10_1 N1 3 0.108304 0.498413 0.775517 41.00000 1711.00000 1721.00000 = 1731.00000 1739.00000 1751.00000 1759.00000 O8 4 0.154302 0.443222 0.786156 41.00000 1771.00000 1781.00000 = 1791.00000 1799.00000 1811.00000 1819.00000 O9 4 0.062572 0.448533 0.760357 41.00000 1831.00000 1841.00000 = 1851.00000 1859.00000 1871.00000 1879.00000 O10 4 0.113533 0.597781 0.781351 41.00000 1891.00000 1901.00000 = 1911.00000 1919.00000 1931.00000 1939.00000 PART 2 SAME N1'_1 > O10'_1 N1' 3 0.123214 0.504871 0.781155 -41.00000 1711.00000 1721.00000 = 1731.00000 1739.00000 1751.00000 1759.00000 O8' 4 0.174463 0.513243 0.809142 -41.00000 1831.00000 1841.00000 = 1851.00000 1859.00000 1871.00000 1879.00000 O9' 4 0.109959 0.409462 0.764640 -41.00000 1771.00000 1781.00000 = 1791.00000 1799.00000 1811.00000 1819.00000 O10' 4 0.086076 0.579382 0.768882 -41.00000 1891.00000 1901.00000 = 1911.00000 1919.00000 1931.00000 1939.00000 PART 0 SAME N2_1 > O13_1 N2 3 0.094499 0.102064 0.766717 11.00000 1471.00000 1481.00000 = 1491.00000 1499.00000 1511.00000 1519.00000 O11 4 0.149597 0.099066 0.786467 11.00000 1531.00000 1541.00000 = 1551.00000 1559.00000 1571.00000 1579.00000 O12 4 0.071790 0.198654 0.756779 11.00000 1591.00000 1601.00000 = 1611.00000 1619.00000 1631.00000 1639.00000 O13 4 0.065501 0.019340 0.757874 11.00000 1651.00000 1661.00000 = 1671.00000 1679.00000 1691.00000 1699.00000 rem acetonitrile SAME C13_1 > N4_1 C13 1 -0.034734 0.309275 0.689102 11.00000 931.00000 941.00000 = 951.00000 959.00000 971.00000 979.00000 AFIX 137 H13A 2 0.007174 0.315321 0.705624 11.00000 -1.50000 H13B 2 -0.050573 0.376757 0.673792 11.00000 -1.50000 H13C 2 -0.044999 0.246699 0.671280 11.00000 -1.50000 AFIX 0 C14 1 -0.058142 0.293054 0.713706 11.00000 991.00000 1001.00000 = 1011.00000 1019.00000 1031.00000 1039.00000 N4 3 -0.077367 0.282485 0.732118 11.00000 1051.00000 1061.00000 = 1071.00000 1079.00000 1091.00000 1099.00000 HKLF 4 REM k06077 in B2(1) REM R1 = 0.0581 for 12328 Fo > 4sig(Fo) and 0.1506 for all 25889 data REM 962 parameters refined using 1383 restraints END WGHT 0.0562 5.4480 REM Highest difference peak 0.703, deepest hole -0.512, 1-sigma level 0.073 Q1 1 0.1479 0.2271 -0.0166 11.00000 0.05 0.70 Q2 1 0.1405 0.3718 0.1808 11.00000 0.05 0.66 Q3 1 0.0983 0.5873 0.1582 11.00000 0.05 0.53 Q4 1 0.1512 0.3780 0.7830 11.00000 0.05 0.48 Q5 1 0.1003 0.0060 0.3586 11.00000 0.05 0.48 Q6 1 0.1421 0.2167 0.3810 11.00000 0.05 0.47 Q7 1 0.1299 0.1713 0.2592 11.00000 0.05 0.44 Q8 1 -0.0210 0.2431 0.6926 11.00000 0.05 0.43 Q9 1 0.1900 0.1190 0.1011 11.00000 0.05 0.43 Q10 1 -0.1006 0.3336 0.3141 11.00000 0.05 0.41 ; _cod_data_source_file hw5021.cif _cod_data_source_block 243K_I_2 _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 2105199 _cod_database_fobs_code 2105199 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' 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 C C1 0.0602(4) 0.1543(4) 0.6311(9) 0.0603(14) Uani d PDU 0.667(3) 1 . 1 H H1A 0.0625 0.1607 0.5121 0.072 Uiso calc PR 0.667(3) 1 . 1 H H1B -0.0194 0.1424 0.6325 0.072 Uiso calc PR 0.667(3) 1 . 1 C C2 0.1316(5) 0.0613(6) 0.7127(11) 0.0783(15) Uani d PDU 0.667(3) 1 . 1 H H2A 0.1343 0.0575 0.8339 0.094 Uiso calc PR 0.667(3) 1 . 1 H H2B 0.0996 -0.0067 0.6581 0.094 Uiso calc PR 0.667(3) 1 . 1 C C3 0.3280(4) 0.0058(5) 0.7858(7) 0.0780(13) Uani d PDU 0.667(3) 1 . 1 H H3A 0.3157 -0.0664 0.7340 0.094 Uiso calc PR 0.667(3) 1 . 1 H H3B 0.3223 0.0000 0.9033 0.094 Uiso calc PR 0.667(3) 1 . 1 C C4 0.4436(7) 0.0450(7) 0.7866(15) 0.0712(18) Uani d PDU 0.667(3) 1 . 1 H H4A 0.5004 -0.0119 0.8292 0.085 Uiso calc PR 0.667(3) 1 . 1 H H4B 0.4457 0.0640 0.6706 0.085 Uiso calc PR 0.667(3) 1 . 1 C C5 0.5696(6) 0.2058(7) 0.9261(12) 0.062(2) Uani d PDU 0.3333(16) 1 . 1 H H5A 0.594(3) 0.218(3) 1.052(3) 0.074 Uiso d PD 0.50 1 A 1 H H5B 0.622(4) 0.152(3) 0.897(5) 0.074 Uiso d PD 0.50 1 B 1 C C6 0.5473(11) 0.3057(9) 0.8202(13) 0.062(2) Uani d PDU 0.3333(16) 1 . 1 H H6A 0.615(2) 0.343(4) 0.793(6) 0.074 Uiso d PD 0.50 1 C 1 H H6B 0.482(3) 0.331(4) 0.713(5) 0.074 Uiso d PD 0.50 1 D 1 O O1 0.1016(3) 0.2500 0.7195(4) 0.0521(10) Uani d SPDU 0.667(3) 2 . 1 O O2 0.2426(2) 0.0778(3) 0.6930(3) 0.0672(9) Uani d PDU 0.667(3) 1 . 1 O O3 0.4690(3) 0.1373(2) 0.8934(4) 0.0759(10) Uani d PDU 0.667(3) 1 . 1 C C5' 0.035(2) 0.3226(15) 0.612(4) 0.062(2) Uani d PDU 0.1667(16) 1 . 2 C C6' 0.0509(14) 0.2029(15) 0.644(2) 0.0603(14) Uani d PDU 0.1667(16) 1 . 2 C C7' 0.1582(13) 0.0442(9) 0.748(2) 0.0783(15) Uani d PDU 0.333(3) 1 . 2 H H7'1 0.090(5) 0.001(7) 0.687(8) 0.094 Uiso d PD 0.333(3) 1 . 2 H H7'2 0.171(6) 0.034(7) 0.871(4) 0.094 Uiso d PD 0.333(3) 1 . 2 C C8' 0.2705(8) 0.0095(10) 0.7207(15) 0.0780(13) Uani d PDU 0.333(3) 1 . 2 H H8'1 0.2840 -0.0672 0.7510 0.094 Uiso calc PR 0.333(3) 1 . 2 H H8'2 0.2685 0.0179 0.6003 0.094 Uiso calc PR 0.333(3) 1 . 2 C C9' 0.4634(14) 0.0670(18) 0.771(3) 0.0712(18) Uani d PDU 0.333(3) 1 . 2 H H9'1 0.4470 0.0756 0.6476 0.085 Uiso calc PR 0.333(3) 1 . 2 H H9'2 0.4997 -0.0038 0.8023 0.085 Uiso calc PR 0.333(3) 1 . 2 C C10' 0.5417(10) 0.1547(7) 0.8587(14) 0.062(2) Uani d PDU 0.333(3) 1 . 2 H H10A 0.5418 0.1602 0.9787 0.074 Uiso calc PR 0.333(3) 1 . 2 H H10B 0.6200 0.1415 0.8520 0.074 Uiso calc PR 0.333(3) 1 . 2 O O1' 0.4961(8) 0.2500 0.7680(11) 0.056(2) Uani d SPDU 0.333(3) 2 . 2 O O4' 0.1284(8) 0.1530(8) 0.7837(13) 0.0606(18) Uani d PDU 0.1667(16) 1 . 2 O O4'' 0.1495(9) 0.1393(8) 0.6437(13) 0.0606(18) Uani d PDU 0.1667(16) 1 . 2 O O5' 0.3598(5) 0.0728(6) 0.8223(6) 0.0598(16) Uani d PDU 0.333(3) 1 . 2 Ni Ni1 0.30415(4) 0.2659(3) 0.26834(5) 0.0392(7) Uani d PU 0.50 1 . . O O6 0.3024(2) 0.2500 0.5155(3) 0.0535(6) Uani d SDU 1 2 . . H H6C 0.292(4) 0.193(3) 0.561(9) 0.080 Uiso d PD 0.50 1 . . H H6D 0.258(4) 0.295(3) 0.538(9) 0.080 Uiso d PD 0.50 1 . . O O7 0.2960(3) 0.2736(6) 0.0182(3) 0.064(3) Uani d PDU 0.50 1 . . H H7C 0.246(3) 0.2500 -0.063(4) 0.096 Uiso d SD 1 2 . . H H7D 0.335(4) 0.315(4) -0.022(6) 0.096 Uiso d PD 0.50 1 . . N N1' 0.247(2) 0.0424(14) 0.265(3) 0.058(3) Uani d PDU 0.220(12) 1 . 1 O O8' 0.3396(12) 0.0273(14) 0.364(3) 0.085(4) Uani d PDU 0.220(12) 1 . 1 O O9' 0.211(2) 0.1348(11) 0.2056(15) 0.073(5) Uani d PDU 0.220(12) 1 . 1 O O10' 0.188(4) -0.038(3) 0.266(5) 0.104(5) Uani d PDU 0.220(12) 1 . 1 N N1 0.2101(14) 0.0456(14) 0.2461(16) 0.058(3) Uani d PDU 0.280(12) 1 . 2 O O8 0.3033(16) 0.0979(12) 0.265(3) 0.064(4) Uani d PDU 0.280(12) 1 . 2 O O9 0.1242(12) 0.1002(15) 0.237(2) 0.093(5) Uani d PDU 0.280(12) 1 . 2 O O10 0.210(3) -0.0530(13) 0.239(4) 0.104(5) Uani d PDU 0.280(12) 1 . 2 N N2 0.2031(9) 0.4431(10) 0.2536(15) 0.056(2) Uani d PU 0.50 1 . . O O11 0.3145(9) 0.4351(11) 0.2866(16) 0.0546(19) Uani d PU 0.50 1 . . O O12 0.1485(11) 0.3573(8) 0.2200(9) 0.0608(15) Uani d PU 0.50 1 . . O O13 0.1538(8) 0.5301(11) 0.244(2) 0.100(3) Uani d PU 0.50 1 . . C C11 0.6912(3) 0.2500 0.5158(6) 0.0844(13) Uani d SDU 1 2 . . H H11A 0.741(4) 0.2500 0.440(5) 0.127 Uiso d SD 1 2 . . H H11B 0.698(3) 0.3166(18) 0.579(4) 0.127 Uiso d D 1 1 . . C C12 0.5716(3) 0.2500 0.4168(4) 0.0564(9) Uani d SU 1 2 . . N N3 0.4784(2) 0.2500 0.3420(3) 0.0544(7) Uani d SU 1 2 . . C C13 -0.0679(4) 0.2500 -0.0151(6) 0.0886(14) Uani d SDU 1 2 . . H H13A -0.105(4) 0.2500 -0.139(2) 0.133 Uiso d SD 1 2 . . H H13B -0.020(3) 0.185(2) 0.011(4) 0.133 Uiso d D 1 1 . . C C14 -0.1186(3) 0.2500 0.1245(6) 0.0680(10) Uani d SU 1 2 . . N N4 -0.1612(4) 0.2500 0.2300(6) 0.1108(15) Uani d SU 1 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.037(2) 0.072(3) 0.065(3) -0.011(2) 0.0015(18) -0.002(3) C2 0.071(3) 0.064(3) 0.090(4) -0.0204(19) 0.004(3) -0.002(2) C3 0.083(3) 0.052(2) 0.089(4) 0.011(3) 0.005(3) 0.000(3) C4 0.092(3) 0.063(4) 0.064(3) 0.026(2) 0.031(2) 0.016(3) C5 0.046(3) 0.090(6) 0.054(5) 0.020(3) 0.020(3) 0.013(4) C6 0.069(6) 0.074(6) 0.052(6) 0.010(5) 0.033(4) 0.009(5) O1 0.045(2) 0.067(3) 0.0410(18) 0.000 0.0067(16) 0.000 O2 0.0624(17) 0.080(2) 0.0588(16) 0.0236(15) 0.0150(13) 0.0060(15) O3 0.067(2) 0.069(2) 0.096(2) 0.0066(14) 0.0287(16) 0.0240(17) C5' 0.069(6) 0.074(6) 0.052(6) 0.010(5) 0.033(4) 0.009(5) C6' 0.037(2) 0.072(3) 0.065(3) -0.011(2) 0.0015(18) -0.002(3) C7' 0.071(3) 0.064(3) 0.090(4) -0.0204(19) 0.004(3) -0.002(2) C8' 0.083(3) 0.052(2) 0.089(4) 0.011(3) 0.005(3) 0.000(3) C9' 0.092(3) 0.063(4) 0.064(3) 0.026(2) 0.031(2) 0.016(3) C10' 0.046(3) 0.090(6) 0.054(5) 0.020(3) 0.020(3) 0.013(4) O1' 0.061(5) 0.039(5) 0.063(5) 0.000 0.009(4) 0.000 O4' 0.064(4) 0.054(4) 0.066(4) -0.007(3) 0.022(3) 0.001(3) O4'' 0.064(4) 0.054(4) 0.066(4) -0.007(3) 0.022(3) 0.001(3) O5' 0.075(3) 0.055(4) 0.048(3) -0.005(3) 0.015(3) -0.004(3) Ni1 0.0463(3) 0.0401(19) 0.0323(2) -0.0048(4) 0.01238(17) -0.0005(3) O6 0.0581(15) 0.0705(17) 0.0370(12) 0.000 0.0214(10) 0.000 O7 0.0699(18) 0.092(8) 0.0298(12) -0.023(2) 0.0131(11) -0.0053(19) N1' 0.079(9) 0.040(4) 0.065(7) 0.007(5) 0.037(8) 0.006(4) O8' 0.082(7) 0.072(8) 0.103(12) 0.019(5) 0.027(6) 0.021(8) O9' 0.091(12) 0.046(5) 0.068(6) -0.016(6) -0.002(6) 0.012(4) O10' 0.119(12) 0.037(5) 0.171(11) -0.017(6) 0.064(9) -0.020(5) N1 0.079(9) 0.040(4) 0.065(7) 0.007(5) 0.037(8) 0.006(4) O8 0.053(6) 0.046(5) 0.100(10) 0.012(5) 0.035(7) -0.003(5) O9 0.050(6) 0.069(9) 0.150(11) 0.000(6) 0.008(6) -0.016(7) O10 0.119(12) 0.037(5) 0.171(11) -0.017(6) 0.064(9) -0.020(5) N2 0.050(4) 0.068(5) 0.052(5) 0.014(3) 0.015(3) 0.019(4) O11 0.052(4) 0.053(5) 0.058(4) -0.007(4) 0.015(3) 0.000(4) O12 0.047(4) 0.070(4) 0.062(3) 0.000(3) 0.010(2) 0.001(3) O13 0.100(6) 0.072(6) 0.122(5) 0.039(6) 0.021(5) -0.006(4) C11 0.055(2) 0.130(4) 0.068(3) 0.000 0.0153(19) 0.000 C12 0.062(2) 0.072(2) 0.0414(18) 0.000 0.0245(16) 0.000 N3 0.0540(16) 0.072(2) 0.0419(15) 0.000 0.0205(12) 0.000 C13 0.075(3) 0.118(4) 0.070(3) 0.000 0.014(2) 0.000 C14 0.063(2) 0.060(2) 0.081(3) 0.000 0.019(2) 0.000 N4 0.121(3) 0.104(3) 0.134(4) 0.000 0.079(3) 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' O O 0.0106 0.0060 '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' 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 . . 109.6(5) 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 . . 108.2 no O2 C2 C1 . . 107.3(5) no O2 C2 H2A . . 110.2 no C1 C2 H2A . . 110.2 no O2 C2 H2B . . 110.2 no C1 C2 H2B . . 110.2 no H2A C2 H2B . . 108.5 no O2 C2 H7'1 . . 126(6) no C1 C2 H7'1 . . 108(5) no H2A C2 H7'1 . . 93.6 no O2 C2 H7'2 . . 93(3) no C1 C2 H7'2 . . 131(4) no H2B C2 H7'2 . . 103.2 no H7'1 C2 H7'2 . . 93(4) no O2 C3 C4 . . 110.7(6) no O2 C3 H3A . . 109.5 no C4 C3 H3A . . 109.5 no O2 C3 H3B . . 109.5 no C4 C3 H3B . . 109.5 no H3A C3 H3B . . 108.1 no O3 C4 C3 . . 108.4(5) 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 C6 C5 C5 4_565 4_565 99.7(12) no C6 C5 O3 4_565 . 71.9(9) no C5 C5 O3 4_565 . 125.7(4) no C6 C5 C6 4_565 . 65.7(15) no O3 C5 C6 . . 111.2(8) no C6 C5 H5A 4_565 . 178(3) no C5 C5 H5A 4_565 . 82(3) no O3 C5 H5A . . 106(3) no C6 C5 H5A . . 116(3) no C6 C5 H5B 4_565 . 72(3) no C5 C5 H5B 4_565 . 132(3) no O3 C5 H5B . . 97(3) no C6 C5 H5B . . 116(3) no H5A C5 H5B . . 108(2) no C5 C6 C6 4_565 4_565 80.3(12) no C5 C6 O3 4_565 4_565 74.0(9) no C6 C6 O3 4_565 4_565 119.4(5) no C5 C6 C5 4_565 . 46.3(11) no O3 C6 C5 4_565 . 101.7(6) no C5 C6 H6A 4_565 . 104(3) no C6 C6 H6A 4_565 . 117(3) no O3 C6 H6A 4_565 . 122(3) no C5 C6 H6A . . 118(3) no C5 C6 H6B 4_565 . 149(3) no C6 C6 H6B 4_565 . 107(3) no O3 C6 H6B 4_565 . 76(3) no C5 C6 H6B . . 134(3) no H6A C6 H6B . . 99(2) no C1 O1 C1 . 4_565 114.5(6) no C2 O2 C3 . . 115.6(4) no C4 O3 C6 . 4_565 101.5(5) no C4 O3 C5 . . 128.0(5) no C6' C5' O4'' 4_565 4_565 82(4) no O4'' C5' C6' 4_565 . 102.4(19) no C6' C5' O4' 4_565 4_565 59(4) no O4'' C5' O4' 4_565 4_565 48.6(11) no C6' C5' O4' . 4_565 90.3(16) no O4'' C5' C5' 4_565 4_565 109.2(9) no O4' C5' C5' 4_565 4_565 101.0(8) no C5' C6' C6' 4_565 4_565 138(4) no C5' C6' O4' 4_565 . 106(5) no C6' C6' O4' 4_565 . 115.9(10) no C5' C6' O4'' 4_565 . 81(4) no C6' C6' O4'' 4_565 . 123.3(10) no O4' C6' O4'' . . 52.0(7) no C5' C6' C5' 4_565 . 128(5) no O4' C6' C5' . . 126.6(19) no O4'' C6' C5' . . 128(2) no O4'' C7' O4' . . 51.4(7) no O4'' C7' C8' . . 94.2(10) no O4' C7' C8' . . 125.7(12) no O4'' C7' H7'1 . . 103(5) no O4' C7' H7'1 . . 112(6) no C8' C7' H7'1 . . 116(5) no O4'' C7' H7'2 . . 132(5) no O4' C7' H7'2 . . 83(5) no C8' C7' H7'2 . . 103(5) no H7'1 C7' H7'2 . . 109(3) no O5' C8' C7' . . 109.9(11) no O5' C8' H8'1 . . 109.7 no C7' C8' H8'1 . . 109.7 no O5' C8' H8'2 . . 109.7 no C7' C8' H8'2 . . 109.7 no H8'1 C8' H8'2 . . 108.2 no O5' C9' C10' . . 108.9(11) no O5' C9' H9'1 . . 109.9 no C10' C9' H9'1 . . 109.9 no O5' C9' H9'2 . . 109.9 no C10' C9' H9'2 . . 109.9 no H9'1 C9' H9'2 . . 108.3 no O1' C10' C9' . . 104.1(14) no O1' C10' H5B . . 115(3) no C9' C10' H5B . . 128(3) no O1' C10' H10A . . 110.9 no C9' C10' H10A . . 110.9 no H5B C10' H10A . . 86.8 no O1' C10' H10B . . 110.9 no C9' C10' H10B . . 110.9 no H10A C10' H10B . . 109.0 no C10' O1' C10' . 4_565 111.9(11) no C10' O1' H6B . . 166.0(19) no C10' O1' H6B 4_565 . 57(2) no O4'' O4' C6' . . 64.8(7) no O4'' O4' C7' . . 64.1(6) no C6' O4' C7' . . 113.0(11) no O4'' O4' C5' . 4_565 59.3(11) no C7' O4' C5' . 4_565 99.1(11) no O4' O4'' C5' . 4_565 72.0(13) no O4' O4'' C6' . . 63.2(7) no O4' O4'' C7' . . 64.6(6) no C5' O4'' C7' 4_565 . 106.9(13) no C6' O4'' C7' . . 112.3(10) no C8' O5' C9' . . 113.6(9) no Ni1 Ni1 O9' 4_565 4_565 137.8(8) no Ni1 Ni1 O8 4_565 4_565 179.0(9) no O9' Ni1 O8 4_565 4_565 41.7(8) no Ni1 Ni1 O9' 4_565 . 34.5(7) no O9' Ni1 O9' 4_565 . 103.3(15) no O8 Ni1 O9' 4_565 . 145.0(11) no Ni1 Ni1 O7 4_565 . 92.7(2) no O9' Ni1 O7 4_565 . 79.0(6) no O8 Ni1 O7 4_565 . 86.4(9) no O9' Ni1 O7 . . 84.7(5) no Ni1 Ni1 O6 4_565 . 84.43(10) no O9' Ni1 O6 4_565 . 100.9(7) no O8 Ni1 O6 4_565 . 96.5(9) no O9' Ni1 O6 . . 91.1(5) no O7 Ni1 O6 . . 175.6(2) no Ni1 Ni1 N3 4_565 . 84.48(9) no O9' Ni1 N3 4_565 . 136.9(9) no O8 Ni1 N3 4_565 . 95.9(6) no O9' Ni1 N3 . . 118.4(8) no O7 Ni1 N3 . . 93.94(12) no O6 Ni1 N3 . . 89.08(10) no Ni1 Ni1 O7 4_565 4_565 76.4(2) no O9' Ni1 O7 4_565 4_565 91.3(5) no O8 Ni1 O7 4_565 4_565 102.7(8) no O9' Ni1 O7 . 4_565 71.2(6) no O7 Ni1 O7 . 4_565 16.3(4) no O6 Ni1 O7 . 4_565 160.5(3) no N3 Ni1 O7 . 4_565 92.28(12) no Ni1 Ni1 O8 4_565 . 0.8(7) no O9' Ni1 O8 4_565 . 137.4(11) no O8 Ni1 O8 4_565 . 178.2(15) no O9' Ni1 O8 . . 34.1(7) no O7 Ni1 O8 . . 92.0(7) no O6 Ni1 O8 . . 85.2(7) no N3 Ni1 O8 . . 84.8(5) no O7 Ni1 O8 4_565 . 75.6(8) no Ni1 Ni1 O11 4_565 . 175.4(3) no O9' Ni1 O11 4_565 . 46.1(7) no O8 Ni1 O11 4_565 . 5.4(10) no O9' Ni1 O11 . . 149.2(9) no O7 Ni1 O11 . . 90.6(4) no O6 Ni1 O11 . . 92.4(3) no N3 Ni1 O11 . . 92.2(3) no O7 Ni1 O11 4_565 . 106.9(4) no O8 Ni1 O11 . . 176.1(5) no Ni1 Ni1 O12 4_565 . 121.7(2) no O9' Ni1 O12 4_565 . 19.4(10) no O8 Ni1 O12 4_565 . 58.0(7) no O9' Ni1 O12 . . 88.1(8) no O7 Ni1 O12 . . 89.2(2) no O6 Ni1 O12 . . 89.5(2) no N3 Ni1 O12 . . 153.5(3) no O7 Ni1 O12 4_565 . 97.8(2) no O8 Ni1 O12 . . 121.5(5) no O11 Ni1 O12 . . 61.4(3) no Ni1 Ni1 O12 4_565 4_565 50.2(2) no O9' Ni1 O12 4_565 4_565 88.5(9) no O8 Ni1 O12 4_565 4_565 129.6(7) no O9' Ni1 O12 . 4_565 18.3(8) no O7 Ni1 O12 . 4_565 92.3(3) no O6 Ni1 O12 . 4_565 83.3(2) no N3 Ni1 O12 . 4_565 134.5(2) no O7 Ni1 O12 4_565 4_565 81.9(2) no O8 Ni1 O12 . 4_565 49.9(5) no O11 Ni1 O12 . 4_565 132.8(4) no O12 Ni1 O12 . 4_565 71.6(4) no Ni1 O6 H6C 4_565 . 115(6) no Ni1 O6 H6C . . 125(6) no Ni1 O6 H6D 4_565 . 118(5) no Ni1 O6 H6D . . 110(5) no H6C O6 H6D . . 106(3) no O7 O7 Ni1 4_565 . 87.3(2) no O7 O7 Ni1 4_565 4_565 76.4(2) no O7 O7 H7C 4_565 . 69.3(8) no Ni1 O7 H7C . . 129(3) no Ni1 O7 H7C 4_565 . 123(3) no O7 O7 H7D 4_565 . 128(4) no Ni1 O7 H7D . . 124(3) no Ni1 O7 H7D 4_565 . 131(3) no H7C O7 H7D . . 106(3) no N2 N1' O11 4_565 4_565 141(3) no N2 N1' O8' 4_565 . 148(5) no N2 N1' O10' 4_565 . 74(3) no O11 N1' O10' 4_565 . 143(3) no O8' N1' O10' . . 108(3) no N2 N1' O9' 4_565 . 54(2) no O11 N1' O9' 4_565 . 90.0(18) no O8' N1' O9' . . 123.6(19) no O10' N1' O9' . . 126(3) no N2 N1' O13 4_565 4_565 59(3) no O11 N1' O13 4_565 4_565 159.7(17) no O8' N1' O13 . 4_565 123.6(15) no O9' N1' O13 . 4_565 110.0(15) no O11 N1' O12 4_565 4_565 113.4(16) no O8' N1' O12 . 4_565 137.1(19) no O10' N1' O12 . 4_565 103(3) no O13 N1' O12 4_565 4_565 86.9(12) no O11 O8' N2 4_565 4_565 47.6(12) no O12 O9' N2 4_565 4_565 83.0(15) no O12 O9' N1' 4_565 . 107.2(19) no O12 O9' O11 4_565 4_565 135.2(15) no N2 O9' O11 4_565 4_565 57.7(10) no O12 O9' Ni1 4_565 4_565 117(2) no N2 O9' Ni1 4_565 4_565 133.1(13) no N1' O9' Ni1 . 4_565 114.3(15) no O11 O9' Ni1 4_565 4_565 82.3(13) no O12 O9' Ni1 4_565 . 111(2) no N2 O9' Ni1 4_565 . 139.4(12) no N1' O9' Ni1 . . 121.8(14) no O11 O9' Ni1 4_565 . 90.1(13) no O13 O10' N2 4_565 4_565 84(6) no O13 O10' N1' 4_565 . 108(7) no N2 N1 O13 4_565 4_565 108(9) no N2 N1 O10 4_565 . 142(9) no O13 N1 O9 4_565 . 87.4(16) no O10 N1 O9 . . 124(2) no N2 N1 O11 4_565 4_565 107(8) no O13 N1 O11 4_565 4_565 135.7(19) no O10 N1 O11 . 4_565 101.2(19) no O9 N1 O11 . 4_565 134.4(15) no N2 N1 O8 4_565 . 93(8) no O13 N1 O8 4_565 . 155.9(19) no O10 N1 O8 . . 120(2) no O9 N1 O8 . . 116.2(15) no O13 N1 O12 4_565 4_565 113.7(16) no O10 N1 O12 . 4_565 149(2) no O11 N1 O12 4_565 4_565 109.9(13) no O8 N1 O12 . 4_565 90.3(13) no O11 O8 N1 4_565 . 76(3) no O11 O8 N2 4_565 4_565 82(3) no O11 O8 Ni1 4_565 4_565 154(5) no N1 O8 Ni1 . 4_565 120.6(15) no N2 O8 Ni1 4_565 4_565 113.1(13) no O11 O8 Ni1 4_565 . 154(5) no N1 O8 Ni1 . . 120.5(14) no N2 O8 Ni1 4_565 . 113.0(12) no O12 O9 N2 4_565 4_565 89.4(19) no O12 O9 N1 4_565 . 92(2) no O12 O9 O13 4_565 4_565 135(2) no N2 O9 O13 4_565 4_565 47.9(10) no O13 O10 N1 4_565 . 67.0(18) no O13 O10 N2 4_565 4_565 62.8(16) no N1 N2 O9' 4_565 4_565 119(9) no N1' N2 O9' 4_565 4_565 101(3) no N1 N2 O9 4_565 4_565 145(7) no N1' N2 O9 4_565 4_565 169(3) no O9' N2 O9 4_565 4_565 70.2(14) no N1 N2 O10' 4_565 4_565 51(8) no N1' N2 O10' 4_565 4_565 80(3) no O9' N2 O10' 4_565 4_565 164(2) no O9 N2 O10' 4_565 4_565 110(3) no N1 N2 O13 4_565 . 64(8) no N1' N2 O13 4_565 . 99(3) no O9' N2 O13 4_565 . 150.4(13) no O9 N2 O13 4_565 . 91.4(13) no N1 N2 O12 4_565 . 148(8) no N1' N2 O12 4_565 . 139(3) no O10' N2 O12 4_565 . 141(3) no O13 N2 O12 . . 120.9(11) no N1 N2 O8 4_565 4_565 79(8) no O9' N2 O8 4_565 4_565 59.7(12) no O9 N2 O8 4_565 4_565 127.1(15) no O10' N2 O8 4_565 4_565 122(3) no O13 N2 O8 . 4_565 141.3(14) no O12 N2 O8 . 4_565 96.8(11) no N1 N2 O11 4_565 . 65(8) no O9' N2 O11 4_565 . 79.6(12) no O9 N2 O11 4_565 . 145.7(14) no O10' N2 O11 4_565 . 103(3) no O13 N2 O11 . . 122.7(13) no O12 N2 O11 . . 116.3(10) no N1' N2 O10 4_565 4_565 67(3) no O9' N2 O10 4_565 4_565 150(2) no O9 N2 O10 4_565 4_565 123.6(18) no O12 N2 O10 . 4_565 150(2) no O8 N2 O10 4_565 4_565 108.5(19) no O11 N2 O10 . 4_565 90.7(18) no N1 N2 O8' 4_565 4_565 62(7) no O9' N2 O8' 4_565 4_565 102.9(12) no O9 N2 O8' 4_565 4_565 152.3(14) no O10' N2 O8' 4_565 4_565 84(3) no O13 N2 O8' . 4_565 103.7(11) no O12 N2 O8' . 4_565 133.5(9) no O10 N2 O8' 4_565 4_565 76(2) no O8 O11 O8' 4_565 4_565 151(5) no O8 O11 N1' 4_565 4_565 92(4) no O8' O11 N1' 4_565 4_565 97.2(17) no O8 O11 N1 4_565 4_565 84(3) no O8' O11 N1 4_565 4_565 104.6(18) no O8 O11 N2 4_565 . 79(4) no O8' O11 N2 4_565 . 106.4(16) no O8' O11 O9' 4_565 4_565 142.2(16) no N1' O11 O9' 4_565 4_565 56.4(11) no N1 O11 O9' 4_565 4_565 47.8(9) no O8' O11 Ni1 4_565 . 131.1(15) no N1' O11 Ni1 4_565 . 106.1(13) no N1 O11 Ni1 4_565 . 97.7(11) no N2 O11 Ni1 . . 91.2(9) no O9' O11 Ni1 4_565 . 51.5(8) no O9 O12 O9' 4_565 4_565 116(3) no O9 O12 N2 4_565 . 59.9(19) no O9' O12 N2 4_565 . 57.2(11) no O9 O12 N1 4_565 4_565 61.2(18) no O9' O12 N1 4_565 4_565 55.3(14) no O9 O12 N1' 4_565 4_565 71.9(19) no O9' O12 N1' 4_565 4_565 45.9(13) no O9 O12 Ni1 4_565 . 146(2) no N2 O12 Ni1 . . 90.9(8) no N1 O12 Ni1 4_565 . 90.8(10) no N1' O12 Ni1 4_565 . 79.1(8) no O9 O12 Ni1 4_565 4_565 153(2) no O9' O12 Ni1 4_565 4_565 50.4(14) no N2 O12 Ni1 . 4_565 99.0(8) no N1 O12 Ni1 4_565 4_565 98.9(10) no N1' O12 Ni1 4_565 4_565 87.2(8) no O10' O13 N1 4_565 4_565 71(4) no O10 O13 N1 4_565 4_565 76.5(18) no O10' O13 N2 4_565 . 76(4) no O10 O13 N2 4_565 . 84(2) no O10' O13 N1' 4_565 4_565 55(4) no O10 O13 N1' 4_565 4_565 63(2) no O10' O13 O9 4_565 4_565 115(5) no O10 O13 O9 4_565 4_565 124(2) no N1 O13 O9 4_565 4_565 48.1(10) no N1' O13 O9 4_565 4_565 62.9(9) no C12 C11 H11A . . 110(3) no C12 C11 H11B . . 103(2) no H11A C11 H11B . . 111.2(17) no N3 C12 C11 . . 179.0(4) no C12 N3 Ni1 . 4_565 164.3(2) no C12 N3 Ni1 . . 164.3(2) no C14 C13 H13A . . 130(3) no C14 C13 H13B . . 101(2) no H13A C13 H13B . . 107.4(17) no N4 C14 C13 . . 177.9(5) 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 C1 O1 . 1.405(5) no C1 C2 . 1.484(7) no C1 H1A . 0.9800 no C1 H1B . 0.9800 no C2 O2 . 1.412(6) no C2 H2A . 0.9800 no C2 H2B . 0.9800 no C2 H7'1 . 0.89(5) no C2 H7'2 . 1.29(4) no C3 O2 . 1.419(5) no C3 C4 . 1.481(6) no C3 H3A . 0.9800 no C3 H3B . 0.9800 no C4 O3 . 1.416(7) no C4 H4A . 0.9800 no C4 H4B . 0.9800 no C5 C6 4_565 0.844(10) no C5 C5 4_565 1.090(17) no C5 O3 . 1.450(7) no C5 C6 . 1.487(8) no C5 H5A . 0.998(18) no C5 H5B . 0.985(19) no C6 C5 4_565 0.845(10) no C6 C6 4_565 1.37(2) no C6 O3 4_565 1.433(11) no C6 H6A . 1.022(19) no C6 H6B . 1.055(19) no O1 C1 4_565 1.405(5) no O3 C6 4_565 1.433(11) no C5' C6' 4_565 0.42(4) no C5' O4'' 4_565 1.43(3) no C5' C6' . 1.503(10) no C5' O4' 4_565 1.58(3) no C6' C5' 4_565 0.42(4) no C6' C6' 4_565 1.16(4) no C6' O4' . 1.411(10) no C6' O4'' . 1.431(10) no C7' O4'' . 1.434(9) no C7' O4' . 1.440(10) no C7' C8' . 1.499(10) no C7' H7'1 . 0.99(2) no C7' H7'2 . 0.98(2) no C8' O5' . 1.410(8) no C8' H8'1 . 0.9800 no C8' H8'2 . 0.9800 no C9' O5' . 1.427(9) no C9' C10' . 1.488(10) no C9' H9'1 . 0.9800 no C9' H9'2 . 0.9800 no C10' O1' . 1.420(8) no C10' H5B . 0.94(4) no C10' H10A . 0.9800 no C10' H10B . 0.9800 no O1' C10' 4_565 1.420(8) no O1' H6B . 1.08(4) no O4' O4'' . 1.245(14) no O4' C5' 4_565 1.58(3) no O4'' C5' 4_565 1.43(3) no Ni1 Ni1 4_565 0.393(7) no Ni1 O9' 4_565 1.654(15) no Ni1 O8 4_565 1.681(16) no Ni1 O9' . 1.964(14) no Ni1 O7 . 2.015(3) no Ni1 O6 . 2.028(2) no Ni1 N3 . 2.047(3) no Ni1 O7 4_565 2.071(3) no Ni1 O8 . 2.074(16) no Ni1 O11 . 2.094(15) no Ni1 O12 . 2.143(14) no Ni1 O12 4_565 2.374(15) no O6 Ni1 4_565 2.028(2) no O6 H6C . 0.818(19) no O6 H6D . 0.828(19) no O7 O7 4_565 0.584(16) no O7 Ni1 4_565 2.071(3) no O7 H7C . 0.826(18) no O7 H7D . 0.819(19) no N1' N2 4_565 0.54(3) no N1' O11 4_565 0.84(2) no N1' O8' . 1.214(10) no N1' O10' . 1.220(10) no N1' O9' . 1.268(10) no N1' O13 4_565 1.41(3) no N1' O12 4_565 1.69(2) no O8' O11 4_565 0.775(16) no O8' N2 4_565 1.699(19) no O9' O12 4_565 0.80(2) no O9' N2 4_565 1.050(16) no O9' O11 4_565 1.523(17) no O9' Ni1 4_565 1.654(15) no O10' O13 4_565 0.42(6) no O10' N2 4_565 1.19(3) no N1 N2 4_565 0.18(2) no N1 O13 4_565 1.15(2) no N1 O10 . 1.218(10) no N1 O9 . 1.226(10) no N1 O11 4_565 1.24(2) no N1 O8 . 1.276(10) no N1 O12 4_565 1.40(2) no O8 O11 4_565 0.450(17) no O8 N2 4_565 1.30(2) no O8 Ni1 4_565 1.681(16) no O9 O12 4_565 0.634(13) no O9 N2 4_565 1.07(2) no O9 O13 4_565 1.64(2) no O10 O13 4_565 0.74(3) no O10 N2 4_565 1.37(2) no N2 N1 4_565 0.18(2) no N2 N1' 4_565 0.54(3) no N2 O9' 4_565 1.050(16) no N2 O9 4_565 1.07(2) no N2 O10' 4_565 1.19(3) no N2 O13 . 1.221(14) no N2 O12 . 1.240(13) no N2 O8 4_565 1.30(2) no N2 O11 . 1.309(11) no N2 O10 4_565 1.37(2) no N2 O8' 4_565 1.699(19) no O11 O8 4_565 0.450(17) no O11 O8' 4_565 0.776(16) no O11 N1' 4_565 0.84(2) no O11 N1 4_565 1.24(2) no O11 O9' 4_565 1.523(17) no O12 O9 4_565 0.634(13) no O12 O9' 4_565 0.80(2) no O12 N1 4_565 1.40(2) no O12 N1' 4_565 1.69(2) no O12 Ni1 4_565 2.374(15) no O13 O10' 4_565 0.42(6) no O13 O10 4_565 0.74(3) no O13 N1 4_565 1.15(2) no O13 N1' 4_565 1.41(3) no O13 O9 4_565 1.64(2) no C11 C12 . 1.458(5) no C11 H11A . 0.97(5) no C11 H11B . 0.96(3) no C12 N3 . 1.132(4) no N3 Ni1 4_565 2.047(3) no C13 C14 . 1.430(6) no C13 H13A . 0.99(3) no C13 H13B . 0.99(3) no C14 N4 . 1.115(5) 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 H6C O2 . 0.818(19) 1.97(3) 2.773(3) 167(7) O6 H6D O4'' 4_565 0.828(19) 1.93(3) 2.726(11) 161(7) O7 H7C O1 1_554 0.826(18) 2.13(2) 2.915(5) 159.1(9) O7 H7D O3 4_564 0.819(19) 2.02(3) 2.790(5) 157(6) O7 H7C O4' 1_554 0.826(18) 2.015(19) 2.814(11) 163(2) 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C2 O2 . . -64.8(8) no O2 C3 C4 O3 . . 71.6(9) no C6 C5 C6 C5 4_565 4_565 179.996(5) no O3 C5 C6 C5 . 4_565 122.8(8) no C5 C5 C6 C6 4_565 4_565 180.004(7) no O3 C5 C6 C6 . 4_565 -57.2(8) no C6 C5 C6 O3 4_565 4_565 126.0(6) no C5 C5 C6 O3 4_565 4_565 -54.0(6) no O3 C5 C6 O3 . 4_565 68.8(9) no C2 C1 O1 C1 . 4_565 164.7(3) no C1 C2 O2 C3 . . 170.6(5) no C4 C3 O2 C2 . . -167.5(6) no C3 C4 O3 C6 . 4_565 -152.8(9) no C3 C4 O3 C5 . . -176.6(6) no C6 C5 O3 C4 4_565 . 45.0(15) no C5 C5 O3 C4 4_565 . 134.1(8) no C6 C5 O3 C4 . . 98.7(10) no C5 C5 O3 C6 4_565 4_565 89.1(12) no C6 C5 O3 C6 . 4_565 53.7(13) no C6' C5' C6' C5' 4_565 4_565 179.99(2) no O4'' C5' C6' C5' 4_565 4_565 -130(6) no O4' C5' C6' C5' 4_565 4_565 -178(6) no O4'' C5' C6' C6' 4_565 4_565 50(6) no O4' C5' C6' C6' 4_565 4_565 2(6) no C5' C5' C6' C6' 4_565 4_565 -179.99(4) no C6' C5' C6' O4' 4_565 . -3(9) no O4'' C5' C6' O4' 4_565 . 47(3) no O4' C5' C6' O4' 4_565 . -1(2) no C5' C5' C6' O4' 4_565 . 177(9) no C6' C5' C6' O4'' 4_565 . -70(8) no O4'' C5' C6' O4'' 4_565 . -20(3) no O4' C5' C6' O4'' 4_565 . -68(2) no C5' C5' C6' O4'' 4_565 . 110(8) no O4'' C7' C8' O5' . . 77.2(14) no O4' C7' C8' O5' . . 33(2) no O5' C9' C10' O1' . . -76(2) no C9' C10' O1' C10' . 4_565 165.0(7) no C5' C6' O4' O4'' 4_565 . 65(5) no C6' C6' O4' O4'' 4_565 . -113.3(9) no C5' C6' O4' O4'' . . -113(2) no C5' C6' O4' C7' 4_565 . 21(5) no C6' C6' O4' C7' 4_565 . -156.8(7) no O4'' C6' O4' C7' . . -43.5(11) no C5' C6' O4' C7' . . -156(2) no C6' C6' O4' C5' 4_565 4_565 -178(5) no O4'' C6' O4' C5' . 4_565 -65(5) no C5' C6' O4' C5' . 4_565 -177(7) no C8' C7' O4' O4'' . . 62.7(15) no O4'' C7' O4' C6' . . 43.8(11) no C8' C7' O4' C6' . . 106.5(19) no O4'' C7' O4' C5' . 4_565 49.3(12) no C8' C7' O4' C5' . 4_565 111.9(19) no C6' O4' O4'' C5' . 4_565 -15.7(17) no C7' O4' O4'' C5' . 4_565 119.5(12) no C7' O4' O4'' C6' . . 135.2(13) no C5' O4' O4'' C6' 4_565 . 15.7(17) no C6' O4' O4'' C7' . . -135.2(13) no C5' O4' O4'' C7' 4_565 . -119.5(13) no C5' C6' O4'' O4' 4_565 . -118(5) no C6' C6' O4'' O4' 4_565 . 98.6(9) no C5' C6' O4'' O4' . . 111(2) no C6' C6' O4'' C5' 4_565 4_565 -143(5) no O4' C6' O4'' C5' . 4_565 118(5) no C5' C6' O4'' C5' . 4_565 -131(7) no C5' C6' O4'' C7' 4_565 . -75(5) no C6' C6' O4'' C7' 4_565 . 142.0(11) no O4' C6' O4'' C7' . . 43.4(12) no C5' C6' O4'' C7' . . 154(2) no C8' C7' O4'' O4' . . -133.7(13) no O4' C7' O4'' C5' . 4_565 -59.9(13) no C8' C7' O4'' C5' . 4_565 166.4(13) no O4' C7' O4'' C6' . . -42.8(11) no C8' C7' O4'' C6' . . -176.5(13) no C7' C8' O5' C9' . . -163.5(16) no C10' C9' O5' C8' . . 167.0(15) no O9' Ni1 O6 Ni1 4_565 4_565 137.6(9) no O8 Ni1 O6 Ni1 4_565 4_565 179.7(6) no O9' Ni1 O6 Ni1 . 4_565 33.9(8) no N3 Ni1 O6 Ni1 . 4_565 -84.54(9) no O7 Ni1 O6 Ni1 4_565 4_565 9.7(4) no O8 Ni1 O6 Ni1 . 4_565 0.3(5) no O11 Ni1 O6 Ni1 . 4_565 -176.7(3) no O12 Ni1 O6 Ni1 . 4_565 122.0(2) no O12 Ni1 O6 Ni1 4_565 4_565 50.5(2) no Ni1 Ni1 O7 O7 4_565 4_565 0.005(2) no O9' Ni1 O7 O7 4_565 4_565 -138.2(9) no O8 Ni1 O7 O7 4_565 4_565 -179.7(6) no O9' Ni1 O7 O7 . 4_565 -33.6(8) no N3 Ni1 O7 O7 . 4_565 84.65(10) no O8 Ni1 O7 O7 . 4_565 -0.2(5) no O11 Ni1 O7 O7 . 4_565 176.9(3) no O12 Ni1 O7 O7 . 4_565 -121.7(2) no O12 Ni1 O7 O7 4_565 4_565 -50.2(2) no O9' Ni1 O7 Ni1 4_565 4_565 -138.2(9) no O8 Ni1 O7 Ni1 4_565 4_565 -179.7(6) no O9' Ni1 O7 Ni1 . 4_565 -33.6(8) no N3 Ni1 O7 Ni1 . 4_565 84.65(10) no O7 Ni1 O7 Ni1 4_565 4_565 -0.005(3) no O8 Ni1 O7 Ni1 . 4_565 -0.2(5) no O11 Ni1 O7 Ni1 . 4_565 176.8(3) no O12 Ni1 O7 Ni1 . 4_565 -121.7(2) no O12 Ni1 O7 Ni1 4_565 4_565 -50.2(2) no N2 N1' O8' O11 4_565 4_565 -111(7) no O10' N1' O8' O11 . 4_565 160(4) no O9' N1' O8' O11 . 4_565 -36(2) no O13 N1' O8' O11 4_565 4_565 165(4) no O12 N1' O8' O11 4_565 4_565 -67(3) no O11 N1' O8' N2 4_565 4_565 111(7) no O10' N1' O8' N2 . 4_565 -89(7) no O9' N1' O8' N2 . 4_565 75(6) no O13 N1' O8' N2 4_565 4_565 -84(7) no O12 N1' O8' N2 4_565 4_565 44(5) no N2 N1' O9' O12 4_565 4_565 12(4) no O11 N1' O9' O12 4_565 4_565 -151(2) no O8' N1' O9' O12 . 4_565 -129(3) no O10' N1' O9' O12 . 4_565 32(4) no O13 N1' O9' O12 4_565 4_565 32(3) no O11 N1' O9' N2 4_565 4_565 -163(6) no O8' N1' O9' N2 . 4_565 -142(6) no O10' N1' O9' N2 . 4_565 20(2) no O13 N1' O9' N2 4_565 4_565 20(2) no O12 N1' O9' N2 4_565 4_565 -12(4) no N2 N1' O9' O11 4_565 4_565 163(6) no O8' N1' O9' O11 . 4_565 21.8(15) no O10' N1' O9' O11 . 4_565 -177(5) no O13 N1' O9' O11 4_565 4_565 -177(4) no O12 N1' O9' O11 4_565 4_565 151(2) no N2 N1' O9' Ni1 4_565 4_565 144(4) no O11 N1' O9' Ni1 4_565 4_565 -19(3) no O8' N1' O9' Ni1 . 4_565 3(4) no O10' N1' O9' Ni1 . 4_565 164(3) no O13 N1' O9' Ni1 4_565 4_565 164.2(16) no O12 N1' O9' Ni1 4_565 4_565 132(3) no N2 N1' O9' Ni1 4_565 . 142(4) no O11 N1' O9' Ni1 4_565 . -21(3) no O8' N1' O9' Ni1 . . 0(4) no O10' N1' O9' Ni1 . . 162(3) no O13 N1' O9' Ni1 4_565 . 162.0(15) no O12 N1' O9' Ni1 4_565 . 130(3) no Ni1 Ni1 O9' O12 4_565 4_565 143.0(17) no O9' Ni1 O9' O12 4_565 4_565 -37.0(17) no O8 Ni1 O9' O12 4_565 4_565 -38(2) no O7 Ni1 O9' O12 . 4_565 -114.3(12) no O6 Ni1 O9' O12 . 4_565 64.5(12) no N3 Ni1 O9' O12 . 4_565 154.1(11) no O7 Ni1 O9' O12 4_565 4_565 -123.8(13) no O8 Ni1 O9' O12 . 4_565 144(2) no O11 Ni1 O9' O12 . 4_565 -32.2(18) no O12 Ni1 O9' O12 . 4_565 -24.9(11) no Ni1 Ni1 O9' N2 4_565 4_565 38(3) no O9' Ni1 O9' N2 4_565 4_565 -142(3) no O8 Ni1 O9' N2 4_565 4_565 -143(3) no O7 Ni1 O9' N2 . 4_565 141(4) no O6 Ni1 O9' N2 . 4_565 -40(4) no N3 Ni1 O9' N2 . 4_565 49(4) no O7 Ni1 O9' N2 4_565 4_565 132(4) no O8 Ni1 O9' N2 . 4_565 40(3) no O11 Ni1 O9' N2 . 4_565 -137(3) no O12 Ni1 O9' N2 . 4_565 -130(4) no O12 Ni1 O9' N2 4_565 4_565 -105(4) no Ni1 Ni1 O9' N1' 4_565 . 15.0(19) no O9' Ni1 O9' N1' 4_565 . -165.0(19) no O8 Ni1 O9' N1' 4_565 . -166(2) no O7 Ni1 O9' N1' . . 118(2) no O6 Ni1 O9' N1' . . -63(2) no N3 Ni1 O9' N1' . . 26(3) no O7 Ni1 O9' N1' 4_565 . 108(3) no O8 Ni1 O9' N1' . . 16(2) no O11 Ni1 O9' N1' . . -160(2) no O12 Ni1 O9' N1' . . -153(2) no O12 Ni1 O9' N1' 4_565 . -128(3) no Ni1 Ni1 O9' O11 4_565 4_565 3.4(5) no O9' Ni1 O9' O11 4_565 4_565 -176.6(5) no O8 Ni1 O9' O11 4_565 4_565 -178.0(11) no O7 Ni1 O9' O11 . 4_565 106.1(11) no O6 Ni1 O9' O11 . 4_565 -75.1(10) no N3 Ni1 O9' O11 . 4_565 14.5(12) no O7 Ni1 O9' O11 4_565 4_565 96.6(12) no O8 Ni1 O9' O11 . 4_565 4.6(16) no O11 Ni1 O9' O11 . 4_565 -171.8(11) no O12 Ni1 O9' O11 . 4_565 -164.5(10) no O12 Ni1 O9' O11 4_565 4_565 -139.6(17) no O9' Ni1 O9' Ni1 4_565 4_565 180.005(4) no O8 Ni1 O9' Ni1 4_565 4_565 178.6(14) no O7 Ni1 O9' Ni1 . 4_565 102.7(9) no O6 Ni1 O9' Ni1 . 4_565 -78.5(9) no N3 Ni1 O9' Ni1 . 4_565 11.1(11) no O7 Ni1 O9' Ni1 4_565 4_565 93.2(11) no O8 Ni1 O9' Ni1 . 4_565 1.2(12) no O11 Ni1 O9' Ni1 . 4_565 -175.2(7) no O12 Ni1 O9' Ni1 . 4_565 -167.9(9) no O12 Ni1 O9' Ni1 4_565 4_565 -143.0(17) no N2 N1' O10' O13 4_565 4_565 17(7) no O11 N1' O10' O13 4_565 4_565 -174(7) no O8' N1' O10' O13 . 4_565 164(6) no O9' N1' O10' O13 . 4_565 0(8) no O12 N1' O10' O13 4_565 4_565 15(7) no O11 N1' O10' N2 4_565 4_565 169(9) no O8' N1' O10' N2 . 4_565 147(6) no O9' N1' O10' N2 . 4_565 -17(2) no O13 N1' O10' N2 4_565 4_565 -17(7) no O12 N1' O10' N2 4_565 4_565 -2(3) no N2 N1 O8 O11 4_565 4_565 136(9) no O13 N1 O8 O11 4_565 4_565 -13(7) no O10 N1 O8 O11 . 4_565 -25(4) no O9 N1 O8 O11 . 4_565 156(4) no O12 N1 O8 O11 4_565 4_565 163(5) no O13 N1 O8 N2 4_565 4_565 -148(10) no O10 N1 O8 N2 . 4_565 -160(7) no O9 N1 O8 N2 . 4_565 20(7) no O11 N1 O8 N2 4_565 4_565 -136(9) no O12 N1 O8 N2 4_565 4_565 28(7) no N2 N1 O8 Ni1 4_565 4_565 -22(8) no O13 N1 O8 Ni1 4_565 4_565 -170(4) no O10 N1 O8 Ni1 . 4_565 178(2) no O9 N1 O8 Ni1 . 4_565 -2(2) no O11 N1 O8 Ni1 4_565 4_565 -158(6) no O12 N1 O8 Ni1 4_565 4_565 5.7(16) no N2 N1 O8 Ni1 4_565 . -22(8) no O13 N1 O8 Ni1 4_565 . -171(4) no O10 N1 O8 Ni1 . . 177.7(19) no O9 N1 O8 Ni1 . . -2.3(19) no O11 N1 O8 Ni1 4_565 . -158(6) no O12 N1 O8 Ni1 4_565 . 5.5(15) no Ni1 Ni1 O8 O11 4_565 4_565 -2E1(3) no O9' Ni1 O8 O11 4_565 4_565 -143(9) no O9' Ni1 O8 O11 . 4_565 -142(11) no O7 Ni1 O8 O11 . 4_565 141(10) no O6 Ni1 O8 O11 . 4_565 -43(10) no N3 Ni1 O8 O11 . 4_565 47(10) no O7 Ni1 O8 O11 4_565 4_565 141(10) no O12 Ni1 O8 O11 . 4_565 -129(10) no O12 Ni1 O8 O11 4_565 4_565 -128(10) no O9' Ni1 O8 N1 4_565 . -20(2) no O9' Ni1 O8 N1 . . -18.1(10) no O7 Ni1 O8 N1 . . -95.6(16) no O6 Ni1 O8 N1 . . 81.1(16) no N3 Ni1 O8 N1 . . 170.6(17) no O7 Ni1 O8 N1 4_565 . -95.7(17) no O12 Ni1 O8 N1 . . -5(2) no O12 Ni1 O8 N1 4_565 . -4.2(11) no O9' Ni1 O8 N2 4_565 4_565 -23(2) no O9' Ni1 O8 N2 . 4_565 -21.4(12) no O7 Ni1 O8 N2 . 4_565 -98.9(17) no O6 Ni1 O8 N2 . 4_565 77.8(17) no N3 Ni1 O8 N2 . 4_565 167.3(17) no O7 Ni1 O8 N2 4_565 4_565 -99.0(17) no O12 Ni1 O8 N2 . 4_565 -9(2) no O12 Ni1 O8 N2 4_565 4_565 -7.5(11) no N2 N1 O9 O12 4_565 4_565 60(16) no O13 N1 O9 O12 4_565 4_565 -167(3) no O10 N1 O9 O12 . 4_565 -163(2) no O11 N1 O9 O12 4_565 4_565 29(3) no O8 N1 O9 O12 . 4_565 17(2) no O13 N1 O9 N2 4_565 4_565 133(16) no O10 N1 O9 N2 . 4_565 138(16) no O11 N1 O9 N2 4_565 4_565 -31(15) no O8 N1 O9 N2 . 4_565 -42(16) no O12 N1 O9 N2 4_565 4_565 -60(16) no N2 N1 O9 O13 4_565 4_565 -133(16) no O10 N1 O9 O13 . 4_565 5(2) no O11 N1 O9 O13 4_565 4_565 -163(3) no O8 N1 O9 O13 . 4_565 -175(2) no O12 N1 O9 O13 4_565 4_565 167(3) no N2 N1 O10 O13 4_565 4_565 25(10) no O9 N1 O10 O13 . 4_565 -8(4) no O11 N1 O10 O13 4_565 4_565 163(4) no O8 N1 O10 O13 . 4_565 172(4) no O12 N1 O10 O13 4_565 4_565 -23(5) no O13 N1 O10 N2 4_565 4_565 -25(10) no O9 N1 O10 N2 . 4_565 -34(11) no O11 N1 O10 N2 4_565 4_565 138(11) no O8 N1 O10 N2 . 4_565 146(11) no O12 N1 O10 N2 4_565 4_565 -49(11) no N1 N2 O11 O8 4_565 4_565 -132(10) no N1' N2 O11 O8 4_565 4_565 -156(11) no O9' N2 O11 O8 4_565 4_565 -3(4) no O9 N2 O11 O8 4_565 4_565 25(6) no O10' N2 O11 O8 4_565 4_565 -167(5) no O13 N2 O11 O8 . 4_565 -162(4) no O12 N2 O11 O8 . 4_565 13(5) no O10 N2 O11 O8 4_565 4_565 -154(4) no O8' N2 O11 O8 4_565 4_565 150(5) no N1 N2 O11 O8' 4_565 4_565 78(9) no N1' N2 O11 O8' 4_565 4_565 54(9) no O9' N2 O11 O8' 4_565 4_565 -153.6(17) no O9 N2 O11 O8' 4_565 4_565 -125(3) no O10' N2 O11 O8' 4_565 4_565 43(2) no O13 N2 O11 O8' . 4_565 48(2) no O12 N2 O11 O8' . 4_565 -137.7(18) no O8 N2 O11 O8' 4_565 4_565 -150(5) no O10 N2 O11 O8' 4_565 4_565 55(2) no N1 N2 O11 N1' 4_565 4_565 24(9) no O9' N2 O11 N1' 4_565 4_565 153(9) no O9 N2 O11 N1' 4_565 4_565 -179(11) no O10' N2 O11 N1' 4_565 4_565 -11(8) no O13 N2 O11 N1' . 4_565 -6(8) no O12 N2 O11 N1' . 4_565 169(10) no O8 N2 O11 N1' 4_565 4_565 156(11) no O10 N2 O11 N1' 4_565 4_565 2(9) no O8' N2 O11 N1' 4_565 4_565 -54(9) no N1' N2 O11 N1 4_565 4_565 -24(9) no O9' N2 O11 N1 4_565 4_565 129(9) no O9 N2 O11 N1 4_565 4_565 157(10) no O10' N2 O11 N1 4_565 4_565 -35(8) no O13 N2 O11 N1 . 4_565 -30(8) no O12 N2 O11 N1 . 4_565 145(9) no O8 N2 O11 N1 4_565 4_565 132(10) no O10 N2 O11 N1 4_565 4_565 -22(7) no O8' N2 O11 N1 4_565 4_565 -78(9) no N1 N2 O11 O9' 4_565 4_565 -129(9) no N1' N2 O11 O9' 4_565 4_565 -153(9) no O9 N2 O11 O9' 4_565 4_565 28(2) no O10' N2 O11 O9' 4_565 4_565 -164(2) no O13 N2 O11 O9' . 4_565 -159(2) no O12 N2 O11 O9' . 4_565 15.9(12) no O8 N2 O11 O9' 4_565 4_565 3(4) no O10 N2 O11 O9' 4_565 4_565 -151(2) no O8' N2 O11 O9' 4_565 4_565 153.6(17) no N1 N2 O11 Ni1 4_565 . -149(9) no N1' N2 O11 Ni1 4_565 . -173(9) no O9' N2 O11 Ni1 4_565 . -19.9(11) no O9 N2 O11 Ni1 4_565 . 8(3) no O10' N2 O11 Ni1 4_565 . 176.5(19) no O13 N2 O11 Ni1 . . -178.7(12) no O12 N2 O11 Ni1 . . -3.9(11) no O8 N2 O11 Ni1 4_565 . -17(4) no O10 N2 O11 Ni1 4_565 . -170.9(16) no O8' N2 O11 Ni1 4_565 . 133.8(17) no O9' Ni1 O11 O8 4_565 4_565 -35(10) no O9' Ni1 O11 O8 . 4_565 -42(11) no O7 Ni1 O11 O8 . 4_565 39(10) no O6 Ni1 O11 O8 . 4_565 -138(10) no N3 Ni1 O11 O8 . 4_565 133(10) no O7 Ni1 O11 O8 4_565 4_565 40(10) no O12 Ni1 O11 O8 . 4_565 -50(10) no O12 Ni1 O11 O8 4_565 4_565 -55(10) no O9' Ni1 O11 O8' 4_565 4_565 130(2) no O8 Ni1 O11 O8' 4_565 4_565 165(11) no O9' Ni1 O11 O8' . 4_565 123.8(18) no O7 Ni1 O11 O8' . 4_565 -155.7(19) no O6 Ni1 O11 O8' . 4_565 27.5(19) no N3 Ni1 O11 O8' . 4_565 -61.7(19) no O7 Ni1 O11 O8' 4_565 4_565 -154.7(18) no O12 Ni1 O11 O8' . 4_565 116(2) no O12 Ni1 O11 O8' 4_565 4_565 110.6(19) no O9' Ni1 O11 N1' 4_565 4_565 15(2) no O8 Ni1 O11 N1' 4_565 4_565 50(10) no O9' Ni1 O11 N1' . 4_565 9(3) no O7 Ni1 O11 N1' . 4_565 89(2) no O6 Ni1 O11 N1' . 4_565 -88(2) no N3 Ni1 O11 N1' . 4_565 -177(2) no O7 Ni1 O11 N1' 4_565 4_565 90(2) no O12 Ni1 O11 N1' . 4_565 0(2) no O12 Ni1 O11 N1' 4_565 4_565 -5(2) no O9' Ni1 O11 N1 4_565 4_565 13.1(11) no O8 Ni1 O11 N1 4_565 4_565 48(10) no O9' Ni1 O11 N1 . 4_565 6.6(16) no O7 Ni1 O11 N1 . 4_565 87.2(9) no O6 Ni1 O11 N1 . 4_565 -89.7(9) no N3 Ni1 O11 N1 . 4_565 -178.9(9) no O7 Ni1 O11 N1 4_565 4_565 88.1(9) no O12 Ni1 O11 N1 . 4_565 -1.7(8) no O12 Ni1 O11 N1 4_565 4_565 -6.6(12) no O9' Ni1 O11 N2 4_565 . 17.1(11) no O8 Ni1 O11 N2 4_565 . 52(10) no O9' Ni1 O11 N2 . . 10.6(14) no O7 Ni1 O11 N2 . . 91.1(8) no O6 Ni1 O11 N2 . . -85.7(8) no N3 Ni1 O11 N2 . . -174.9(8) no O7 Ni1 O11 N2 4_565 . 92.1(8) no O12 Ni1 O11 N2 . . 2.3(7) no O12 Ni1 O11 N2 4_565 . -2.6(10) no O8 Ni1 O11 O9' 4_565 4_565 35(10) no O9' Ni1 O11 O9' . 4_565 -6.5(9) no O7 Ni1 O11 O9' . 4_565 74.0(11) no O6 Ni1 O11 O9' . 4_565 -102.9(11) no N3 Ni1 O11 O9' . 4_565 168.0(11) no O7 Ni1 O11 O9' 4_565 4_565 74.9(11) no O12 Ni1 O11 O9' . 4_565 -14.8(10) no O12 Ni1 O11 O9' 4_565 4_565 -19.7(13) no N1 N2 O12 O9 4_565 4_565 -109(16) no N1' N2 O12 O9 4_565 4_565 173(7) no O9' N2 O12 O9 4_565 4_565 -169(3) no O10' N2 O12 O9 4_565 4_565 -14(4) no O13 N2 O12 O9 . 4_565 -19(3) no O8 N2 O12 O9 4_565 4_565 171(3) no O11 N2 O12 O9 . 4_565 166(2) no O10 N2 O12 O9 4_565 4_565 -41(4) no O8' N2 O12 O9 4_565 4_565 142(3) no N1 N2 O12 O9' 4_565 4_565 60(16) no N1' N2 O12 O9' 4_565 4_565 -18(7) no O9 N2 O12 O9' 4_565 4_565 169(3) no O10' N2 O12 O9' 4_565 4_565 154(3) no O13 N2 O12 O9' . 4_565 150(2) no O8 N2 O12 O9' 4_565 4_565 -20.7(18) no O11 N2 O12 O9' . 4_565 -25.0(15) no O10 N2 O12 O9' 4_565 4_565 128(4) no O8' N2 O12 O9' 4_565 4_565 -49(2) no N1' N2 O12 N1 4_565 4_565 -78(19) no O9' N2 O12 N1 4_565 4_565 -60(16) no O9 N2 O12 N1 4_565 4_565 109(16) no O10' N2 O12 N1 4_565 4_565 95(15) no O13 N2 O12 N1 . 4_565 90(16) no O8 N2 O12 N1 4_565 4_565 -80(16) no O11 N2 O12 N1 . 4_565 -85(16) no O10 N2 O12 N1 4_565 4_565 68(15) no O8' N2 O12 N1 4_565 4_565 -109(16) no N1 N2 O12 N1' 4_565 4_565 78(19) no O9' N2 O12 N1' 4_565 4_565 18(7) no O9 N2 O12 N1' 4_565 4_565 -173(7) no O10' N2 O12 N1' 4_565 4_565 172(9) no O13 N2 O12 N1' . 4_565 168(8) no O8 N2 O12 N1' 4_565 4_565 -3(6) no O11 N2 O12 N1' . 4_565 -7(6) no O10 N2 O12 N1' 4_565 4_565 146(9) no O8' N2 O12 N1' 4_565 4_565 -31(6) no N1 N2 O12 Ni1 4_565 . 89(16) no N1' N2 O12 Ni1 4_565 . 11(7) no O9' N2 O12 Ni1 4_565 . 28.8(12) no O9 N2 O12 Ni1 4_565 . -163(2) no O10' N2 O12 Ni1 4_565 . -177(3) no O13 N2 O12 Ni1 . . 178.7(12) no O8 N2 O12 Ni1 4_565 . 8.1(13) no O11 N2 O12 Ni1 . . 3.9(11) no O10 N2 O12 Ni1 4_565 . 157(4) no O8' N2 O12 Ni1 4_565 . -20.1(16) no N1 N2 O12 Ni1 4_565 4_565 89(16) no N1' N2 O12 Ni1 4_565 4_565 12(7) no O9' N2 O12 Ni1 4_565 4_565 29.7(13) no O9 N2 O12 Ni1 4_565 4_565 -162(2) no O10' N2 O12 Ni1 4_565 4_565 -176(3) no O13 N2 O12 Ni1 . 4_565 179.6(11) no O8 N2 O12 Ni1 4_565 4_565 9.0(14) no O11 N2 O12 Ni1 . 4_565 4.7(12) no O10 N2 O12 Ni1 4_565 4_565 158(4) no O8' N2 O12 Ni1 4_565 4_565 -19.2(17) no Ni1 Ni1 O12 O9 4_565 4_565 146(4) no O9' Ni1 O12 O9 4_565 4_565 -64(4) no O8 Ni1 O12 O9 4_565 4_565 -35(4) no O9' Ni1 O12 O9 . 4_565 154(4) no O7 Ni1 O12 O9 . 4_565 -121(4) no O6 Ni1 O12 O9 . 4_565 63(4) no N3 Ni1 O12 O9 . 4_565 -24(4) no O7 Ni1 O12 O9 4_565 4_565 -135(4) no O8 Ni1 O12 O9 . 4_565 147(4) no O11 Ni1 O12 O9 . 4_565 -30(4) no O12 Ni1 O12 O9 4_565 4_565 146(4) no Ni1 Ni1 O12 O9' 4_565 4_565 -150.1(13) no O8 Ni1 O12 O9' 4_565 4_565 28.9(16) no O9' Ni1 O12 O9' . 4_565 -142.0(16) no O7 Ni1 O12 O9' . 4_565 -57.3(14) no O6 Ni1 O12 O9' . 4_565 126.8(14) no N3 Ni1 O12 O9' . 4_565 40.0(16) no O7 Ni1 O12 O9' 4_565 4_565 -71.3(14) no O8 Ni1 O12 O9' . 4_565 -149.2(15) no O11 Ni1 O12 O9' . 4_565 33.8(13) no O12 Ni1 O12 O9' 4_565 4_565 -150.0(13) no Ni1 Ni1 O12 N2 4_565 . 173.7(6) no O9' Ni1 O12 N2 4_565 . -36.2(14) no O8 Ni1 O12 N2 4_565 . -7.4(12) no O9' Ni1 O12 N2 . . -178.2(8) no O7 Ni1 O12 N2 . . -93.6(7) no O6 Ni1 O12 N2 . . 90.6(7) no N3 Ni1 O12 N2 . . 3.8(10) no O7 Ni1 O12 N2 4_565 . -107.5(7) no O8 Ni1 O12 N2 . . 174.6(10) no O11 Ni1 O12 N2 . . -2.5(7) no O12 Ni1 O12 N2 4_565 . 173.7(6) no Ni1 Ni1 O12 N1 4_565 4_565 177.7(5) no O9' Ni1 O12 N1 4_565 4_565 -32.3(12) no O8 Ni1 O12 N1 4_565 4_565 -3.4(10) no O9' Ni1 O12 N1 . 4_565 -174.3(8) no O7 Ni1 O12 N1 . 4_565 -89.6(7) no O6 Ni1 O12 N1 . 4_565 94.5(6) no N3 Ni1 O12 N1 . 4_565 7.7(9) no O7 Ni1 O12 N1 4_565 4_565 -103.6(6) no O8 Ni1 O12 N1 . 4_565 178.5(11) no O11 Ni1 O12 N1 . 4_565 1.5(7) no O12 Ni1 O12 N1 4_565 4_565 177.7(5) no Ni1 Ni1 O12 N1' 4_565 4_565 176.0(10) no O9' Ni1 O12 N1' 4_565 4_565 -33.9(16) no O8 Ni1 O12 N1' 4_565 4_565 -5.1(14) no O9' Ni1 O12 N1' . 4_565 -176.0(11) no O7 Ni1 O12 N1' . 4_565 -91.3(11) no O6 Ni1 O12 N1' . 4_565 92.9(10) no N3 Ni1 O12 N1' . 4_565 6.0(12) no O7 Ni1 O12 N1' 4_565 4_565 -105.3(10) no O8 Ni1 O12 N1' . 4_565 176.9(13) no O11 Ni1 O12 N1' . 4_565 -0.2(10) no O12 Ni1 O12 N1' 4_565 4_565 176.0(10) no O9' Ni1 O12 Ni1 4_565 4_565 150.1(13) no O8 Ni1 O12 Ni1 4_565 4_565 178.9(10) no O9' Ni1 O12 Ni1 . 4_565 8.0(5) no O7 Ni1 O12 Ni1 . 4_565 92.7(3) no O6 Ni1 O12 Ni1 . 4_565 -83.11(15) no N3 Ni1 O12 Ni1 . 4_565 -170.0(6) no O7 Ni1 O12 Ni1 4_565 4_565 78.7(2) no O8 Ni1 O12 Ni1 . 4_565 0.9(8) no O11 Ni1 O12 Ni1 . 4_565 -176.2(4) no O12 Ni1 O12 Ni1 4_565 4_565 0.0 no N1 N2 O13 O10' 4_565 4_565 -44(9) no N1' N2 O13 O10' 4_565 4_565 -16(7) no O9' N2 O13 O10' 4_565 4_565 -148(5) no O9 N2 O13 O10' 4_565 4_565 162(6) no O12 N2 O13 O10' . 4_565 172(5) no O8 N2 O13 O10' 4_565 4_565 -23(6) no O11 N2 O13 O10' . 4_565 -14(6) no O10 N2 O13 O10' 4_565 4_565 -28(5) no O8' N2 O13 O10' 4_565 4_565 6(6) no N1 N2 O13 O10 4_565 4_565 -16(6) no N1' N2 O13 O10 4_565 4_565 12(5) no O9' N2 O13 O10 4_565 4_565 -119(5) no O9 N2 O13 O10 4_565 4_565 -169(4) no O10' N2 O13 O10 4_565 4_565 28(5) no O12 N2 O13 O10 . 4_565 -160(4) no O8 N2 O13 O10 4_565 4_565 5(5) no O11 N2 O13 O10 . 4_565 15(4) no O8' N2 O13 O10 4_565 4_565 34(4) no N1' N2 O13 N1 4_565 4_565 28(8) no O9' N2 O13 N1 4_565 4_565 -104(9) no O9 N2 O13 N1 4_565 4_565 -154(8) no O10' N2 O13 N1 4_565 4_565 44(9) no O12 N2 O13 N1 . 4_565 -144(8) no O8 N2 O13 N1 4_565 4_565 21(7) no O11 N2 O13 N1 . 4_565 30(8) no O10 N2 O13 N1 4_565 4_565 16(6) no O8' N2 O13 N1 4_565 4_565 50(8) no N1 N2 O13 N1' 4_565 4_565 -28(8) no O9' N2 O13 N1' 4_565 4_565 -132(7) no O9 N2 O13 N1' 4_565 4_565 178(5) no O10' N2 O13 N1' 4_565 4_565 16(7) no O12 N2 O13 N1' . 4_565 -172(5) no O8 N2 O13 N1' 4_565 4_565 -7(3) no O11 N2 O13 N1' . 4_565 2(3) no O10 N2 O13 N1' 4_565 4_565 -12(5) no O8' N2 O13 N1' 4_565 4_565 22(4) no N1 N2 O13 O9 4_565 4_565 154(8) no N1' N2 O13 O9 4_565 4_565 -178(5) no O9' N2 O13 O9 4_565 4_565 50(4) no O10' N2 O13 O9 4_565 4_565 -162(6) no O12 N2 O13 O9 . 4_565 9.4(13) no O8 N2 O13 O9 4_565 4_565 174(3) no O11 N2 O13 O9 . 4_565 -176(2) no O10 N2 O13 O9 4_565 4_565 169(4) no O8' N2 O13 O9 4_565 4_565 -156.6(16) no Ni1 Ni1 N3 C12 4_565 . -110.1(5) no O9' Ni1 N3 C12 4_565 . 79.5(9) no O8 Ni1 N3 C12 4_565 . 70.8(10) no O9' Ni1 N3 C12 . . -116.4(7) no O7 Ni1 N3 C12 . . 157.6(5) no O6 Ni1 N3 C12 . . -25.6(5) no O7 Ni1 N3 C12 4_565 . 173.9(5) no O8 Ni1 N3 C12 . . -110.8(8) no O11 Ni1 N3 C12 . . 66.8(6) no O12 Ni1 N3 C12 . . 61.4(8) no O12 Ni1 N3 C12 4_565 . -105.3(5) no O9' Ni1 N3 Ni1 4_565 4_565 -170.4(8) no O8 Ni1 N3 Ni1 4_565 4_565 -179.1(8) no O9' Ni1 N3 Ni1 . 4_565 -6.3(6) no O7 Ni1 N3 Ni1 . 4_565 -92.3(2) no O6 Ni1 N3 Ni1 . 4_565 84.49(9) no O7 Ni1 N3 Ni1 4_565 4_565 -76.1(2) no O8 Ni1 N3 Ni1 . 4_565 -0.7(7) no O11 Ni1 N3 Ni1 . 4_565 176.9(3) no O12 Ni1 N3 Ni1 . 4_565 171.4(5) no O12 Ni1 N3 Ni1 4_565 4_565 4.8(3) no