#------------------------------------------------------------------------------ #$Date: 2019-12-21 08:13:45 +0200 (Sat, 21 Dec 2019) $ #$Revision: 245483 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/67/1556702.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_1556702 loop_ _publ_author_name 'Johnson, Corey R.' 'Basaran, Ismet' 'Rhaman, Md Mhahabubur' 'Powell, Douglas R.' 'Hossain, Md. Alamgir' _publ_section_title ; Bis{2,6-bis[(E)-(4-fluorobenzylimino)methyl]pyridine}nickel(II) dinitrate dihydrate ; _journal_issue 12 _journal_name_full IUCrData _journal_page_first x191688 _journal_paper_doi 10.1107/S2414314619016882 _journal_volume 4 _journal_year 2019 _chemical_formula_iupac '[Ni (C21 H17 F2 N3)2] (N O3)2, 2H2 O' _chemical_formula_moiety 'C42 H34 F4 N6 Ni 2+, 2(N O3 -), 2(H2 O)' _chemical_formula_sum 'C42 H38 F4 N8 Ni O8' _chemical_formula_weight 917.51 _chemical_name_systematic ; Bis{2,6-bis[(E)-(4-fluorobenzylimino)methyl]pyridine}nickel(II) dinitrate dihydrate ; _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.0353(13) _cell_length_b 18.7759(14) _cell_length_c 25.4659(18) _cell_measurement_reflns_used 9364 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.66 _cell_measurement_theta_min 2.27 _cell_volume 8145.3(10) _computing_cell_refinement ; SAINT (Bruker, 2007) ; _computing_data_collection ; APEX2 (Bruker, 2007) ; _computing_data_reduction ; SAINT (Bruker, 2007) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0323 _diffrn_reflns_av_unetI/netI 0.0113 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 161343 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.783 _diffrn_reflns_theta_min 1.599 _exptl_absorpt_coefficient_mu 0.560 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6848 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2007) ; _exptl_crystal_colour bluish_black _exptl_crystal_density_diffrn 1.496 _exptl_crystal_description block _exptl_crystal_F_000 3792 _exptl_crystal_size_max 0.520 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.240 _refine_diff_density_max 0.559 _refine_diff_density_min -0.687 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 580 _refine_ls_number_reflns 8675 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0432 _refine_ls_R_factor_gt 0.0347 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+7.1000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0989 _refine_ls_wR_factor_ref 0.1094 _reflns_number_gt 7462 _reflns_number_total 8675 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm4117sup1.cif _cod_data_source_block I _cod_database_code 1556702 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.760 _shelx_estimated_absorpt_t_max 0.877 _shelx_hkl_file ; -1 0 0 0.48572 0.05999 2 -1 0 0 0.50073 0.07276 1 1 0 0 0.48709 0.06516 6 1 0 0 0.63834 0.07285 4 1 0 0 0.89706 0.08221 3 2 0 0 915.395 17.4677 6 2 0 0 900.419 18.1948 5 2 0 0 926.631 17.4769 4 2 0 0 893.303 17.4302 3 -2 0 0 921.854 17.4582 2 -2 0 0 915.376 18.2615 5 -2 0 0 904.387 17.4726 6 -3 0 0 0.02305 0.17264 1 3 0 0 0.12290 0.17117 3 3 0 0 0.06439 0.16757 6 3 0 0 0.33153 0.19202 4 -3 0 0 0.07599 0.13589 2 -3 0 0 0.09660 0.09421 5 -3 0 0 0.03285 0.17040 6 -4 0 0 227.743 4.57703 2 -4 0 0 224.306 4.64991 6 4 0 0 225.796 4.63504 6 -4 0 0 227.443 4.46322 5 4 0 0 223.587 4.62491 3 -4 0 0 221.951 4.65147 1 4 0 0 232.098 4.63107 4 5 0 0 0.04692 0.27431 6 5 0 0 0.07996 0.27717 4 -5 0 0 0.20950 0.14519 5 -5 0 0 0.22461 0.28986 6 -5 0 0 -0.8288 0.24902 1 -5 0 0 -0.2381 0.22244 2 5 0 0 0.50017 0.31284 3 -6 0 0 84.3705 2.20479 1 -6 0 0 85.8420 2.19412 6 -6 0 0 89.3565 1.87899 5 -6 0 0 86.8677 2.10080 2 6 0 0 87.5823 2.16025 4 6 0 0 84.4524 2.17145 6 6 0 0 89.5443 2.19746 3 -7 0 0 0.02392 0.32124 1 -7 0 0 -0.1541 0.16837 5 -7 0 0 0.14540 0.33751 6 7 0 0 -0.3573 0.34610 3 -7 0 0 0.19485 0.27711 2 7 0 0 -0.0805 0.31687 4 7 0 0 0.00725 0.31993 6 -8 0 0 1072.55 20.9711 2 -8 0 0 1122.99 20.7170 5 8 0 0 1084.30 21.1130 6 -8 0 0 1074.24 21.1737 1 -8 0 0 1068.81 21.1429 6 8 0 0 1084.43 21.0601 4 8 0 0 1073.65 21.0867 3 -9 0 0 -0.0103 0.21529 5 -9 0 0 -0.3451 0.43770 6 -9 0 0 0.24638 0.38005 2 -9 0 0 0.23064 0.44689 1 9 0 0 3.65381 0.61734 3 9 0 0 -0.6332 0.43134 4 9 0 0 -0.3903 0.42034 6 10 0 0 179.438 4.35735 3 -10 0 0 184.567 4.43720 6 10 0 0 182.062 4.37922 6 -10 0 0 182.603 4.22588 2 -10 0 0 185.580 3.80072 5 -10 0 0 180.885 4.44146 1 11 0 0 0.36103 0.54387 3 -11 0 0 -0.9299 0.44885 1 11 0 0 -0.0713 0.49619 6 11 0 0 -0.3780 0.50847 4 -11 0 0 0.31049 0.52097 6 -11 0 0 -0.2252 0.42013 2 12 0 0 97.1279 2.85988 4 -12 0 0 100.153 2.99046 6 -12 0 0 101.301 2.24659 5 12 0 0 96.1647 2.91048 3 -12 0 0 95.7432 2.74456 2 -12 0 0 98.6118 2.98938 1 12 0 0 92.6023 2.87702 6 -13 0 0 -0.3654 0.47365 2 -13 0 0 -0.8119 0.54965 1 -13 0 0 0.48455 0.63492 6 13 0 0 -0.7407 0.53479 4 13 0 0 -0.2597 0.60563 3 -14 0 0 6.92973 0.98120 1 14 0 0 5.95772 0.99509 3 14 0 0 5.79799 0.89765 4 -14 0 0 6.40952 0.99956 6 -14 0 0 6.60726 0.86066 2 -15 0 0 0.22148 0.69483 6 -15 0 0 -0.1483 0.60176 1 -15 0 0 0.17417 0.62356 2 15 0 0 -0.0531 0.68084 4 15 0 0 0.27801 0.76196 3 -16 0 0 76.1653 2.95930 6 16 0 0 78.1765 2.76579 4 -16 0 0 76.8760 2.96675 1 16 0 0 73.1712 2.79053 3 -16 0 0 72.9484 2.63123 2 17 0 0 0.09181 0.78577 4 -17 0 0 0.25251 0.77908 1 -17 0 0 -0.6468 0.75486 6 -17 0 0 -0.7325 0.72999 2 17 0 0 -0.1257 0.81199 3 -18 0 0 48.3272 2.51631 6 18 0 0 45.7696 2.29920 4 -18 0 0 45.8773 2.12887 2 -18 0 0 42.1742 2.36215 1 18 0 0 42.7076 2.33670 3 -19 0 0 -0.5784 0.85282 1 19 0 0 0.46421 0.97161 3 -19 0 0 0.80949 1.04435 6 19 0 0 0.10414 0.95643 4 -19 0 0 0.61801 0.81460 2 -20 0 0 19.1642 1.58847 2 20 0 0 16.8529 1.64753 4 -20 0 0 15.6320 1.67786 1 20 0 0 15.7086 1.67632 3 21 0 0 1.71189 1.10396 3 -21 0 0 0.41755 0.91298 1 21 0 0 0.68385 1.01573 4 0 -1 0 0.48011 0.06015 6 1 -1 0 0.52502 0.07560 4 -1 -1 0 0.69001 0.08961 2 -1 -1 0 0.59600 0.08168 6 -1 1 0 0.57850 0.08091 5 -1 1 0 0.69135 0.09842 6 -1 -1 0 0.75383 0.07149 1 1 1 0 0.51339 0.09202 4 -1 1 0 0.34046 0.05412 2 1 -1 0 0.69921 0.09243 6 -1 -1 0 0.64065 0.08856 6 1 1 0 0.59682 0.06274 5 -1 1 0 0.51539 0.08553 1 1 1 0 0.49808 0.08194 6 -1 -1 0 0.55136 0.08838 3 1 -1 0 0.48994 0.09011 3 -2 -1 0 1309.54 25.1568 2 -2 1 0 1302.58 25.2114 6 -2 1 0 1378.20 25.7766 5 -2 1 0 1315.85 25.3959 2 2 1 0 1324.11 25.2246 6 -2 -1 0 1305.00 26.9887 5 -2 -1 0 1298.77 25.3305 1 2 1 0 1332.99 27.3021 5 2 -1 0 1383.70 25.2886 4 -2 -1 0 1319.49 25.1755 3 2 -1 0 1265.91 25.1535 3 -3 1 0 0.45136 0.18647 1 -3 1 0 0.56152 0.19558 6 3 -1 0 0.79995 0.22026 6 3 -1 0 0.21996 0.21984 3 -3 -1 0 0.32239 0.17441 1 -3 1 0 0.30906 0.13149 5 3 1 0 0.12413 0.19474 3 -3 1 0 0.11197 0.15040 2 3 1 0 0.19578 0.08501 5 3 1 0 0.27998 0.21546 4 -3 -1 0 0.16326 0.17471 2 3 1 0 -0.0581 0.16818 6 -3 -1 0 0.15621 0.17890 6 3 -1 0 0.19667 0.17381 4 4 -1 0 394.622 7.78047 6 4 -1 0 388.715 7.75647 3 -4 1 0 391.077 7.78774 6 4 1 0 393.397 7.74502 6 -4 -1 0 385.678 7.74041 1 -4 1 0 389.788 7.65653 2 4 1 0 384.709 7.71826 3 -4 -1 0 380.690 7.70606 2 -4 -1 0 384.390 7.75405 6 4 1 0 405.432 7.76707 4 -4 1 0 398.415 7.63208 5 4 1 0 396.854 7.70480 5 4 -1 0 395.157 7.71832 4 -5 -1 0 0.17651 0.28354 6 -5 1 0 0.14769 0.26621 1 5 1 0 0.20004 0.12746 5 5 1 0 0.39224 0.27258 6 -5 1 0 -0.3682 0.22152 2 5 1 0 0.62186 0.30457 3 -5 1 0 0.18389 0.26259 6 5 -1 0 0.40169 0.28344 3 5 -1 0 -0.2133 0.26101 6 -5 -1 0 -0.1217 0.23780 2 -5 -1 0 0.14434 0.25719 1 5 1 0 0.20678 0.29907 4 5 -1 0 -0.1000 0.27067 4 -5 1 0 -0.0950 0.17108 5 -6 1 0 421.050 8.56606 1 6 -1 0 432.082 8.46128 4 -6 -1 0 423.488 8.17975 5 -6 -1 0 425.447 8.52158 1 -6 -1 0 424.939 8.44268 2 6 -1 0 408.782 8.48352 3 6 1 0 417.366 8.48993 6 6 1 0 424.950 8.18730 5 -6 1 0 429.619 8.25093 5 6 1 0 410.346 8.45188 3 6 -1 0 423.759 8.52783 6 -6 1 0 417.495 8.54126 6 6 1 0 424.978 8.49571 4 -6 1 0 424.771 8.37012 2 -6 -1 0 413.851 8.51196 6 -7 1 0 -0.3143 0.29831 1 7 1 0 -0.1496 0.33017 6 7 -1 0 1.83706 0.38585 4 -7 1 0 -0.1662 0.25568 2 7 1 0 0.38635 0.36070 3 -7 -1 0 0.15388 0.31028 1 -7 -1 0 -0.0392 0.27722 2 -7 1 0 -0.2341 0.32070 6 -7 1 0 -0.1949 0.18953 5 -7 -1 0 0.00325 0.13558 5 7 1 0 -0.1003 0.34494 4 7 -1 0 -0.3409 0.34765 6 -7 -1 0 -0.1344 0.32540 6 7 -1 0 0.01640 0.35473 3 -8 1 0 277.209 6.03086 1 8 1 0 272.804 5.91940 6 -8 1 0 276.893 5.54758 5 -8 1 0 273.415 5.76631 2 -8 1 0 270.405 5.97879 6 8 -1 0 280.151 5.98386 6 8 -1 0 274.953 5.93964 3 -8 -1 0 272.410 5.96723 1 -8 -1 0 283.251 5.43064 5 8 -1 0 275.420 5.87776 4 -8 -1 0 272.393 5.83535 2 8 1 0 272.292 5.91072 4 -8 -1 0 270.890 5.95665 6 8 1 0 274.560 5.90100 3 -9 -1 0 -1.1543 0.38106 1 -9 1 0 -0.1012 0.45799 6 -9 1 0 -0.0341 0.39795 2 9 -1 0 -0.1208 0.42354 4 -9 1 0 -0.2761 0.23734 5 9 -1 0 -0.1692 0.47264 3 9 1 0 -0.3541 0.39588 6 9 -1 0 0.13824 0.42773 6 -9 -1 0 -0.2022 0.18720 5 9 1 0 0.58652 0.49123 4 9 1 0 -0.5976 0.42764 3 -9 -1 0 -0.0581 0.37771 2 -9 1 0 -0.1966 0.42843 1 -9 -1 0 -0.4261 0.44232 6 10 -1 0 244.572 5.63549 3 -10 -1 0 251.820 4.97548 5 -10 1 0 256.122 5.46682 2 10 1 0 244.573 5.60429 3 -10 1 0 249.327 5.12056 5 10 -1 0 254.380 5.70146 6 -10 1 0 252.183 5.71510 6 10 1 0 253.510 5.61607 4 10 -1 0 252.276 5.56962 4 -10 -1 0 248.801 5.52078 2 -10 -1 0 236.617 5.63268 6 -10 -1 0 246.806 5.68288 1 10 1 0 246.812 5.62388 6 -10 1 0 249.183 5.75494 1 -11 1 0 0.35402 0.48775 1 11 -1 0 0.29278 0.50251 4 11 1 0 -0.5126 0.42017 6 -11 1 0 0.38877 0.27479 5 11 -1 0 0.01378 0.54299 3 11 1 0 0.25407 0.53310 4 -11 1 0 0.17446 0.52590 6 -11 -1 0 -0.2877 0.48408 1 11 1 0 -0.4876 0.51928 3 -11 -1 0 0.41439 0.54675 6 11 -1 0 -0.3733 0.42841 6 -11 -1 0 -0.8329 0.35649 2 -11 1 0 -0.1055 0.41137 2 -11 -1 0 0.01606 0.19681 5 12 1 0 102.079 3.01711 3 -12 -1 0 101.036 2.88852 2 12 -1 0 100.673 3.02168 3 12 1 0 106.180 3.02319 4 -12 1 0 104.430 3.12799 6 -12 1 0 104.042 2.42625 5 12 -1 0 103.770 3.03490 6 12 -1 0 103.451 2.95343 4 -12 -1 0 103.284 3.06193 6 -12 -1 0 100.016 3.04631 1 -12 -1 0 102.806 2.24530 5 -12 1 0 104.471 2.84184 2 12 1 0 106.860 3.06537 6 -12 1 0 102.028 3.10076 1 -13 1 0 0.15012 0.52847 2 -13 1 0 0.15659 0.29198 5 13 1 0 0.24906 0.62671 4 -13 1 0 -0.7890 0.48710 1 -13 -1 0 -0.1985 0.52504 2 -13 -1 0 0.23688 0.64503 1 13 -1 0 0.00930 0.59453 3 13 -1 0 -0.4896 0.58756 4 13 1 0 0.65367 0.69056 3 -13 -1 0 0.54700 0.59707 6 -13 1 0 -0.1720 0.62182 6 -14 -1 0 13.2917 1.08586 2 -14 1 0 16.1957 1.12363 2 14 -1 0 15.9200 1.28046 3 14 1 0 13.3580 1.16291 4 -14 1 0 13.9387 1.26543 1 -14 -1 0 14.1249 1.24495 1 -14 -1 0 16.4241 1.31880 6 14 1 0 11.9559 1.16442 3 14 -1 0 14.8179 1.17340 4 -14 1 0 15.2717 1.29731 6 -15 1 0 -0.3061 0.55824 2 15 1 0 -0.6148 0.67400 4 15 1 0 -0.1798 0.73117 3 -15 1 0 -0.0884 0.77280 6 -15 -1 0 0.21236 0.74641 6 -15 -1 0 -1.2496 0.57502 2 15 -1 0 0.31036 0.68546 4 -15 1 0 -0.2941 0.66677 1 -15 -1 0 -0.6428 0.62197 1 15 -1 0 -0.3614 0.76143 3 16 -1 0 36.9630 1.99601 3 -16 -1 0 33.1491 1.77045 2 -16 1 0 34.8227 2.04923 1 16 1 0 33.0770 1.90981 3 -16 -1 0 36.0450 2.04810 6 -16 -1 0 31.6384 1.93918 1 16 1 0 34.1060 1.86021 4 -16 1 0 34.7652 2.02358 6 16 -1 0 32.9918 1.81116 4 -16 1 0 32.4278 1.69314 2 -17 -1 0 -0.5853 0.68327 2 17 -1 0 -0.4169 0.80022 4 -17 -1 0 0.60594 0.87122 6 17 1 0 -0.3980 0.86488 4 -17 1 0 -0.0291 0.69536 2 -17 -1 0 -1.0095 0.80514 1 17 -1 0 -0.2632 0.81412 3 -17 1 0 -0.0685 0.80075 6 -17 1 0 0.97632 0.85809 1 17 1 0 0.34316 0.88973 3 18 -1 0 112.650 3.64893 4 18 1 0 116.236 3.72584 4 18 -1 0 104.184 3.71112 3 -18 1 0 119.031 4.02837 6 -18 -1 0 117.368 3.64219 2 -18 -1 0 118.785 4.01801 6 -18 1 0 111.365 3.50148 2 -18 1 0 109.709 3.92220 1 -18 -1 0 102.146 3.74471 1 18 1 0 115.382 3.79442 3 -19 -1 0 0.01413 0.80405 2 -19 -1 0 0.57180 0.92444 1 19 -1 0 1.17845 0.89264 4 19 1 0 0.23748 0.87970 4 -19 -1 0 1.21448 1.05088 6 -19 1 0 0.26807 0.91652 1 19 1 0 0.30159 1.03653 3 -19 1 0 0.16491 0.78152 2 19 -1 0 3.26794 1.14060 3 -20 -1 0 80.4417 3.08818 2 -20 -1 0 76.7459 3.37765 1 20 1 0 77.1414 3.21799 3 -20 1 0 76.6507 3.32234 1 20 1 0 79.7041 3.18205 4 20 -1 0 76.2408 3.08139 4 20 -1 0 81.9202 3.34054 3 -21 -1 0 -0.1444 0.94380 1 21 -1 0 1.84196 1.07146 3 -21 -1 0 0.44516 0.93231 2 21 -1 0 0.55560 1.01004 4 -21 1 0 0.02348 0.97186 1 21 1 0 1.38169 1.02107 4 21 1 0 -0.1546 1.02503 3 0 -2 0 1543.44 29.5548 3 0 2 0 1554.52 33.0283 1 0 -2 0 1517.48 32.6560 1 0 -2 0 1545.65 29.6758 6 0 -2 0 1550.52 29.8143 2 0 -2 0 1540.20 29.6732 4 0 -2 0 1489.38 29.4449 6 0 2 0 1589.95 29.8385 5 1 2 0 0.13952 0.04922 1 -1 -2 0 0.11122 0.11867 3 -1 -2 0 0.03089 0.09614 2 1 2 0 0.15910 0.09053 5 1 -2 0 -0.0682 0.09278 4 -1 2 0 0.09014 0.10784 6 1 -2 0 0.22684 0.11644 6 -1 -2 0 0.03673 0.05477 1 1 2 0 0.09764 0.10687 6 -1 2 0 0.35390 0.11597 5 1 2 0 0.05728 0.10592 4 -1 2 0 0.18520 0.09516 1 1 -2 0 0.08071 0.11163 6 1 -2 0 0.21908 0.11256 3 1 -2 0 0.10986 0.07835 2 -1 -2 0 0.12803 0.10898 6 -1 -2 0 0.08122 0.10444 6 -2 2 0 971.505 18.0818 1 2 -2 0 950.106 18.0730 6 -2 -2 0 931.545 18.0601 6 2 -2 0 932.983 18.0365 4 -2 2 0 962.293 18.1695 2 2 2 0 938.303 18.0464 4 -2 -2 0 932.143 18.0283 2 -2 -2 0 927.450 18.0314 6 2 2 0 928.824 18.0470 6 -2 2 0 953.977 18.0882 6 2 2 0 973.729 18.2456 5 2 2 0 947.922 18.0572 6 -2 -2 0 936.183 18.1457 1 -2 2 0 933.649 18.0474 5 2 -2 0 937.495 18.1453 2 -2 -2 0 940.109 18.0186 3 3 -2 0 0.04075 0.21347 6 -3 -2 0 0.18743 0.19359 6 3 2 0 -0.2224 0.20036 4 -3 2 0 0.04614 0.19850 6 -3 2 0 0.03472 0.17220 5 -3 -2 0 0.09733 0.18382 6 -3 -2 0 0.16149 0.21121 3 3 2 0 0.24323 0.18339 6 -3 -2 0 0.22835 0.20202 2 3 2 0 -0.1024 0.11655 5 3 -2 0 0.38809 0.18606 4 -3 2 0 0.24750 0.15680 2 -3 -2 0 -0.1845 0.19956 6 -3 2 0 0.08136 0.18581 1 -3 -2 0 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9.57367 1.21231 6 4 -3 31 2.62114 0.87130 6 4 3 -31 1.27074 1.04992 2 -4 3 31 2.33750 0.84746 6 4 3 -31 1.53033 1.06004 1 4 -3 31 1.81232 1.16678 5 -4 3 31 1.13395 1.06812 1 -4 -3 -31 0.75804 1.06466 1 -4 -3 -31 2.75600 1.04236 2 4 3 31 0.72612 1.01668 5 -4 3 -31 1.58324 1.02271 1 4 -3 -31 -0.5684 1.07646 2 -4 -3 31 0.80751 0.97616 5 4 3 31 2.61879 1.02237 6 -4 -3 31 1.02317 1.06312 1 -5 -3 -31 19.5326 1.92994 1 -5 3 31 20.4647 1.43729 6 -5 -3 -31 18.6972 1.65969 2 5 -3 31 23.4255 1.62183 6 5 -3 31 17.1332 1.92416 5 -5 3 31 22.4555 1.88693 5 5 3 -31 23.0344 1.88180 2 -5 3 31 22.1678 2.04454 1 -5 -3 31 20.9656 0.91923 6 -5 -3 31 21.9218 1.98014 1 -5 -3 31 22.6040 1.88099 5 5 3 31 17.6083 1.92693 5 -5 3 -31 18.7412 1.92655 1 5 3 31 19.5266 1.64362 6 5 -3 -31 23.2681 1.93488 2 0 -4 31 5.68852 0.72433 6 0 4 31 2.73171 1.23742 1 0 -4 -31 6.40393 1.26320 2 0 -4 31 5.52199 1.31492 5 0 4 31 3.50225 0.97980 6 0 4 -31 5.65735 1.29925 1 0 4 31 4.05176 1.17960 5 0 -4 -31 2.60474 1.23863 1 1 -4 31 10.0924 1.51749 5 -1 4 31 9.77928 1.54280 1 1 -4 31 10.0630 0.92881 6 -1 4 31 8.57199 1.13148 6 1 4 -31 12.2144 1.61260 1 -1 4 31 12.7863 1.65441 5 -1 -4 -31 11.8529 1.48726 2 -1 -4 -31 8.73505 1.48315 1 1 -4 -31 7.76875 1.49160 1 -1 -4 31 6.77218 1.32373 5 1 4 31 7.93944 1.16021 6 -1 -4 31 9.80329 0.76184 6 -1 4 -31 9.73501 1.48253 1 1 -4 -31 8.64605 1.38637 2 1 4 31 9.30578 1.50264 5 2 -4 31 1.14887 0.70708 6 2 -4 31 0.08685 0.98224 5 -2 -4 -31 0.97241 1.04980 1 -2 4 31 -0.5419 0.91181 5 2 4 -31 -2.3942 0.76535 2 -2 4 31 0.55975 0.96002 1 -2 -4 -31 -1.2506 0.83111 2 2 4 -31 1.18153 1.05710 1 -2 4 31 0.60946 0.78478 6 -2 4 -31 -1.2483 0.84728 1 -2 -4 31 0.83572 0.96793 5 2 -4 -31 0.09951 0.99842 1 -2 -4 31 0.76191 1.10824 1 2 4 31 0.89485 0.89539 6 2 4 31 0.58534 0.96993 5 2 -4 -31 1.74645 1.01557 2 -2 -4 31 -0.0020 0.44762 6 3 -4 31 36.3279 1.69958 6 -3 -4 -31 36.6325 2.20784 2 3 -4 31 30.1418 2.29365 5 -3 4 31 35.4054 2.28513 5 -3 4 31 32.1113 2.39944 1 -3 4 31 35.6418 1.90487 6 3 4 -31 40.6432 2.23826 2 3 4 -31 33.8154 2.41931 1 -3 -4 -31 31.0686 2.24070 1 3 4 31 32.5586 2.02581 6 3 4 31 35.4934 2.11242 6 -3 -4 31 34.6343 2.42856 1 3 -4 -31 36.4085 2.39305 2 -3 4 -31 34.7786 2.36890 1 3 4 31 33.7963 2.32340 5 -3 -4 31 35.0562 2.30875 5 -4 4 31 1.55509 0.85200 6 4 4 -31 1.32410 1.00258 2 -4 -4 -31 0.82366 0.98122 1 4 -4 31 1.42301 1.15677 5 4 -4 31 0.83903 0.81480 6 -4 4 31 1.46372 1.15699 1 4 4 -31 2.04792 1.02441 1 -4 -4 -31 2.75686 1.05462 2 -4 -4 31 -0.0042 1.03209 1 4 4 31 2.79136 1.04675 6 4 -4 -31 0.43643 1.05325 2 4 4 31 1.44869 1.04274 5 4 4 31 1.55147 1.02925 6 -4 -4 31 3.11579 1.06654 5 -4 4 -31 3.11634 1.11308 1 0 -5 -31 0.97055 1.00543 1 0 -5 -31 0.95765 0.97184 2 0 -5 31 0.73225 0.91656 5 0 5 -31 -0.1560 0.92055 1 0 5 31 1.47388 0.99489 1 0 5 31 0.56676 1.02073 5 0 5 31 -0.2776 0.84132 6 -1 5 31 14.6030 1.82282 1 1 -5 31 16.4553 1.82242 5 1 5 -31 17.6424 1.78783 1 1 -5 31 21.2075 1.13350 6 -1 -5 -31 19.2423 1.74399 2 -1 5 31 16.1801 1.77354 5 -1 5 31 16.2128 1.43929 6 -1 -5 -31 16.8319 1.86606 1 -1 -5 31 17.9405 1.80422 5 1 -5 -31 14.9110 1.60725 2 1 -5 -31 17.0234 1.79733 1 1 5 31 15.9366 1.45375 6 1 5 31 13.1242 1.72039 5 -1 5 -31 15.0947 1.74077 1 -1 -5 31 16.1178 0.81655 6 -2 5 31 0.07511 1.03842 1 -2 -5 -31 -0.1107 0.91345 1 2 5 -31 0.27006 0.91698 1 2 -5 31 -1.1321 0.91829 5 -2 5 31 0.19602 0.90397 5 -2 5 31 -0.1132 0.80461 6 2 -5 31 -0.4498 0.60695 6 -2 -5 -31 0.89209 0.86765 2 2 5 31 1.48475 0.95202 6 2 -5 -31 0.33998 0.99708 1 -2 5 -31 1.28609 0.98240 1 -2 -5 31 0.38434 0.94885 5 2 -5 -31 -0.5766 0.98597 2 2 5 31 -1.3000 0.92362 5 -3 -5 -31 3.34964 1.21439 1 3 5 -31 2.02103 1.05205 1 -3 -5 -31 3.11106 1.08203 2 3 -5 31 2.79344 0.76269 6 3 -5 31 4.02756 1.28342 5 -3 5 31 2.45784 1.12808 5 3 5 -31 1.00570 1.06697 2 -3 5 31 2.10004 1.19132 1 -3 5 31 3.22429 1.00384 6 3 5 31 0.81152 0.99697 6 -3 5 -31 3.57418 1.13633 1 -3 -5 31 -0.2309 0.97256 1 3 5 31 2.68690 1.15992 5 3 -5 -31 3.24359 1.18506 2 3 5 31 3.35259 1.06303 6 -3 -5 31 0.56515 0.98462 5 0 -6 31 18.6275 1.89688 5 0 -6 31 18.9645 0.84426 6 0 6 31 21.3697 2.01206 5 0 6 31 18.6351 1.93306 1 0 6 -31 16.8530 1.72269 1 0 -6 -31 19.2771 1.74079 2 0 6 31 19.7835 1.58726 6 0 -6 -31 17.4682 1.85264 1 -1 6 31 -0.5481 0.92771 1 -1 6 31 -0.1864 0.84425 6 1 -6 31 0.88759 1.02372 5 1 6 -31 0.38396 0.85038 1 -1 -6 -31 0.04695 0.87997 1 -1 6 31 -0.2306 0.89786 5 -1 -6 -31 -0.6123 0.91193 2 1 6 31 0.17479 0.97266 5 -1 6 -31 -0.4139 0.85709 1 1 -6 -31 0.75356 1.05507 1 1 6 31 0.74630 0.91367 6 1 -6 -31 1.01271 0.96550 2 2 -6 31 1.87669 1.13659 5 -2 6 31 2.34339 1.00587 6 -2 -6 -31 2.54631 1.18085 1 2 6 -31 5.73982 1.23408 1 -2 -6 -31 2.55705 1.13868 2 -2 6 31 2.74360 1.12337 5 2 -6 31 4.61853 0.70045 6 -2 6 31 2.89853 1.10469 1 -2 -6 31 0.21541 1.08551 5 -2 6 -31 1.85067 1.10125 1 2 6 31 2.60736 1.11980 5 2 -6 -31 3.19999 1.19642 2 2 -6 -31 1.43968 1.12149 1 2 6 31 1.82298 0.98271 6 0 0 32 24.7655 2.08315 5 0 0 32 31.0347 1.67006 6 0 0 -32 32.1809 2.05223 2 0 0 -32 26.7443 2.14739 1 1 0 32 2.62369 1.10038 5 -1 0 32 2.56990 0.78476 6 1 0 -32 1.64586 1.02653 2 -1 0 32 0.10263 1.10452 1 -1 0 -32 3.36605 1.19982 1 -1 0 -32 2.06032 1.01400 2 -1 0 32 2.58539 1.11173 5 1 0 -32 2.76908 1.18591 1 -1 0 32 1.66765 0.77936 6 1 0 32 3.40045 0.91359 6 2 0 -32 11.6756 1.48490 2 -2 0 -32 10.7348 1.42956 2 2 0 -32 13.3373 1.68225 1 -2 0 32 15.3326 1.77850 5 2 0 32 14.1638 1.74430 5 -2 0 32 12.6936 1.76964 1 -2 0 -32 16.4152 1.82239 1 2 0 32 14.5644 1.27912 6 -2 0 32 13.0302 1.10369 6 -2 0 32 15.1625 1.17865 6 0 -1 -32 -0.8798 0.95238 1 0 1 -32 0.68411 0.93046 2 0 -1 -32 -0.9909 0.89105 2 0 1 32 0.11628 0.91603 5 0 -1 32 -0.5194 0.68764 6 0 -1 32 0.63779 0.96382 5 0 1 -32 -1.1276 0.97725 1 0 1 32 -0.0334 0.77560 6 0 1 32 -1.0368 0.71363 6 -1 1 32 7.01152 1.01067 6 1 1 -32 6.46268 1.45704 1 -1 1 32 8.32719 1.48863 1 -1 -1 -32 6.89045 1.46359 1 -1 -1 -32 6.20477 1.22657 2 1 -1 32 7.41301 0.99162 6 -1 1 32 5.70338 1.32095 5 1 1 -32 9.35090 1.35472 2 1 -1 32 5.34691 1.26812 5 -1 1 32 7.19114 1.02128 6 -1 1 -32 6.40380 1.25986 2 -1 -1 32 5.27006 1.37295 1 1 1 32 6.78441 1.06074 6 -1 -1 32 5.11353 0.86892 6 -1 -1 32 6.45157 1.31043 5 1 1 32 6.76938 1.02689 6 1 -1 -32 8.43220 1.52427 1 1 1 32 6.49217 1.40718 5 1 -1 -32 6.47715 1.27425 2 -1 1 -32 7.92517 1.49238 1 2 -1 32 23.2753 2.06820 5 2 1 -32 23.3191 2.07218 1 -2 -1 -32 23.4102 1.78422 2 -2 1 32 21.2822 1.98290 5 -2 -1 -32 26.1921 2.09842 1 2 1 -32 23.7602 1.85618 2 -2 1 32 21.8225 2.08063 1 -2 1 32 22.0521 1.46538 6 2 -1 32 22.0357 1.49259 6 -2 -1 32 24.1413 1.35312 6 2 1 32 24.8453 1.65456 6 2 1 32 24.2007 2.13441 5 -2 -1 32 23.6165 2.04182 5 2 -1 -32 20.5385 1.81604 2 -2 1 -32 21.8512 2.01319 1 -2 -1 32 24.8261 2.15453 1 0 -2 32 14.9946 1.76541 5 0 2 32 16.9293 1.90166 1 0 -2 32 17.4320 1.22507 6 0 2 32 18.8639 1.44603 6 0 -2 -32 20.0351 1.74945 2 0 2 -32 17.2115 1.79524 1 0 2 32 18.8692 1.89248 5 0 -2 -32 22.7424 2.03165 1 0 2 32 18.3518 1.38220 6 1 2 -32 4.51988 1.18907 1 -1 2 32 2.09199 1.07410 5 -1 -2 -32 0.92482 1.02748 2 -1 -2 -32 3.43499 1.22539 1 1 -2 32 3.12669 1.19004 5 -1 2 32 2.43738 0.87739 6 1 -2 32 2.68589 0.77808 6 -1 2 32 1.59125 1.11227 1 1 2 -32 2.50258 1.09533 2 -1 -2 32 2.95067 0.72466 6 1 -2 -32 2.83858 1.14339 1 1 2 32 1.87916 0.87933 6 1 2 32 1.64648 0.88798 6 1 2 32 1.66149 1.15589 5 1 -2 -32 2.65258 1.08458 2 -1 2 -32 2.99780 1.16896 1 -1 -2 32 3.39324 1.19914 5 -2 2 32 10.5323 1.63552 1 -2 2 32 11.5124 1.17556 6 -2 -2 32 14.9955 1.78670 1 2 2 32 12.2162 1.26156 6 0 3 32 -1.2072 0.90658 1 0 3 32 0.52413 0.78535 6 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details 'SADABS 2014/4' _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6848 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71069 17.045 18.788 25.477 89.971 90.020 90.010 ) ; _shelx_hkl_checksum 3518 _shelx_res_file ; TITL 15058.res in Pbca 15058c.res created by SHELXL-2018/3 at 10:49:11 on 06-Nov-2019 REM Old TITL 15058 in Pbca REM SHELXT solution in Pbca REM R1 0.133, Rweak 0.002, Alpha 0.036, Orientation as input REM Formula found by SHELXT: C44 N8 O3 F7 Cu CELL 0.71073 17.0353 18.7759 25.4659 90.000 90.000 90.000 ZERR 8.000 0.0013 0.0014 0.0018 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H N O F Ni UNIT 336 304 64 64 32 8 LIST 4 TEMP -173.18 SIZE 0.24 0.40 0.52 acta conf wpdb -2 EQIV $1 x, -y+1/2, z+1/2 EQIV $2 -x+1, -y+1, -z+1 EQIV $3 x+1/2, -y+1/2, -z+1 EQIV $4 -x+3/2, y-1/2, z EQIV $5 -x+1, y-1/2, -z+3/2 EQIV $6 x-1/2, -y+1/2, -z+1 HTAB O1S O3C HTAB O1S O2D HTAB O1T O1C HTAB O1T O3C HTAB O1T O1D htab dfix 0.85 0.02 o1s h1s o1s h2s o1t h1t o1t h2t L.S. 8 4 BOND $H FMAP 2 PLAN 20 WGHT 0.064000 7.100000 FVAR 0.10973 NI1 6 0.564051 0.288690 0.643627 11.00000 0.01987 0.01626 = 0.01908 -0.00037 -0.00018 -0.00008 F1 5 0.634338 0.223239 0.897331 11.00000 0.09797 0.07657 = 0.03028 0.02464 -0.00226 0.00263 F2 5 0.369254 -0.032399 0.577270 11.00000 0.05589 0.03915 = 0.04589 -0.00913 -0.02313 -0.01222 F3 5 0.896703 0.416466 0.504798 11.00000 0.03296 0.05597 = 0.04236 0.01210 0.01558 0.01145 F4 5 0.311667 0.555217 0.615957 11.00000 0.05395 0.02385 = 0.03979 -0.00127 0.00051 0.01210 N1 3 0.520193 0.341834 0.698057 11.00000 0.01580 0.01618 = 0.01915 -0.00052 -0.00103 -0.00088 N2 3 0.558288 0.383800 0.609353 11.00000 0.01883 0.01757 = 0.01981 0.00233 -0.00222 -0.00303 N3 3 0.551043 0.212747 0.697528 11.00000 0.01911 0.01539 = 0.02081 0.00060 -0.00309 -0.00176 N4 3 0.611832 0.234180 0.586810 11.00000 0.02143 0.01677 = 0.01883 0.00167 0.00006 0.00147 N5 3 0.690867 0.296231 0.660631 11.00000 0.02095 0.02060 = 0.02215 0.00228 -0.00229 -0.00268 N6 3 0.461972 0.251634 0.597333 11.00000 0.02083 0.01494 = 0.02452 0.00170 -0.00213 -0.00013 C1 1 0.498567 0.309173 0.742831 11.00000 0.01743 0.02093 = 0.01972 -0.00015 -0.00155 -0.00329 C2 1 0.465400 0.346856 0.784155 11.00000 0.02124 0.02666 = 0.02163 -0.00165 0.00112 -0.00283 AFIX 43 H2 2 0.449286 0.323263 0.815346 11.00000 -1.20000 AFIX 0 C3 1 0.456410 0.420109 0.778635 11.00000 0.02355 0.02615 = 0.02643 -0.00826 0.00221 0.00047 AFIX 43 H3 2 0.434032 0.447191 0.806363 11.00000 -1.20000 AFIX 0 C4 1 0.480077 0.453845 0.732648 11.00000 0.02243 0.01753 = 0.02945 -0.00367 0.00065 0.00014 AFIX 43 H4 2 0.475052 0.503976 0.728884 11.00000 -1.20000 AFIX 0 C5 1 0.511219 0.412745 0.692324 11.00000 0.01738 0.01592 = 0.02414 -0.00169 -0.00147 -0.00114 C6 1 0.533408 0.434299 0.639233 11.00000 0.01993 0.01631 = 0.02557 0.00151 -0.00310 -0.00153 AFIX 43 H6 2 0.529733 0.482243 0.627570 11.00000 -1.20000 AFIX 0 C7 1 0.575827 0.400070 0.554436 11.00000 0.02958 0.02202 = 0.01848 0.00247 -0.00230 -0.00370 AFIX 23 H7A 2 0.554387 0.447612 0.545665 11.00000 -1.20000 H7AB 2 0.549607 0.364625 0.531617 11.00000 -1.20000 AFIX 0 C8 1 0.662877 0.399359 0.543465 11.00000 0.03070 0.01766 = 0.01966 0.00336 0.00195 -0.00091 C9 1 0.716317 0.428610 0.578747 11.00000 0.03138 0.02675 = 0.01996 -0.00205 0.00510 -0.00448 AFIX 43 H9 2 0.698114 0.446061 0.611577 11.00000 -1.20000 AFIX 0 C10 1 0.795730 0.432758 0.566855 11.00000 0.03007 0.03117 = 0.02927 0.00083 0.00288 -0.00352 AFIX 43 H10 2 0.832377 0.451112 0.591503 11.00000 -1.20000 AFIX 0 C11 1 0.819641 0.409362 0.518097 11.00000 0.03221 0.03160 = 0.03247 0.00998 0.01032 0.00784 C12 1 0.769223 0.380077 0.482423 11.00000 0.04486 0.03166 = 0.02487 0.00097 0.00678 0.01521 AFIX 43 H12 2 0.787768 0.364129 0.449264 11.00000 -1.20000 AFIX 0 C13 1 0.690374 0.374034 0.495491 11.00000 0.04278 0.02202 = 0.02146 -0.00141 -0.00245 0.00714 AFIX 43 H13 2 0.654907 0.352446 0.471504 11.00000 -1.20000 AFIX 0 C14 1 0.518820 0.233689 0.740588 11.00000 0.02086 0.02021 = 0.01993 0.00288 -0.00154 -0.00311 AFIX 43 H14 2 0.508897 0.202136 0.768985 11.00000 -1.20000 AFIX 0 C15 1 0.576734 0.138186 0.694241 11.00000 0.02404 0.01593 = 0.02555 0.00142 -0.00485 0.00059 AFIX 23 H15A 2 0.580371 0.117940 0.730054 11.00000 -1.20000 H15B 2 0.629590 0.136110 0.678154 11.00000 -1.20000 AFIX 0 C16 1 0.520235 0.094223 0.661898 11.00000 0.02736 0.01395 = 0.02252 0.00326 -0.00520 0.00189 C17 1 0.546254 0.058817 0.617034 11.00000 0.03389 0.01845 = 0.02378 0.00179 -0.00186 0.00223 AFIX 43 H17 2 0.599182 0.064108 0.605950 11.00000 -1.20000 AFIX 0 C18 1 0.495315 0.015715 0.588282 11.00000 0.04829 0.02612 = 0.02352 -0.00304 -0.00683 0.00214 AFIX 43 H18 2 0.512802 -0.008752 0.557796 11.00000 -1.20000 AFIX 0 C19 1 0.419382 0.009688 0.605269 11.00000 0.04463 0.02317 = 0.03107 -0.00061 -0.01716 -0.00574 C20 1 0.390853 0.043468 0.649160 11.00000 0.02858 0.02805 = 0.03865 0.00194 -0.00726 -0.00481 AFIX 43 H20 2 0.337693 0.037982 0.659681 11.00000 -1.20000 AFIX 0 C21 1 0.442525 0.086078 0.677756 11.00000 0.02868 0.02174 = 0.02546 -0.00086 -0.00263 0.00013 AFIX 43 H21 2 0.424493 0.109822 0.708410 11.00000 -1.20000 AFIX 0 C22 1 0.566889 0.206169 0.548844 11.00000 0.02712 0.01600 = 0.01869 0.00184 -0.00144 0.00151 C23 1 0.599349 0.168243 0.506868 11.00000 0.03899 0.02514 = 0.01929 -0.00271 -0.00102 0.00393 AFIX 43 H23 2 0.566872 0.149833 0.479749 11.00000 -1.20000 AFIX 0 C24 1 0.679901 0.158091 0.505674 11.00000 0.04048 0.03244 = 0.02518 -0.00414 0.00627 0.00928 AFIX 43 H24 2 0.703320 0.131766 0.477934 11.00000 -1.20000 AFIX 0 C25 1 0.726097 0.186661 0.545296 11.00000 0.02785 0.03184 = 0.02950 0.00180 0.00564 0.00967 AFIX 43 H25 2 0.781380 0.180018 0.545100 11.00000 -1.20000 AFIX 0 C26 1 0.690293 0.225101 0.585229 11.00000 0.02358 0.02211 = 0.02296 0.00336 0.00173 0.00380 C27 1 0.732107 0.260429 0.628059 11.00000 0.01863 0.02685 = 0.02816 0.00369 -0.00018 -0.00030 AFIX 43 H27 2 0.787498 0.256930 0.631529 11.00000 -1.20000 AFIX 0 C28 1 0.731122 0.334060 0.703222 11.00000 0.02511 0.02913 = 0.03055 -0.00073 -0.00629 -0.00759 AFIX 23 H28A 2 0.718569 0.385485 0.701435 11.00000 -1.20000 H28B 2 0.788617 0.328482 0.699332 11.00000 -1.20000 AFIX 0 C29 1 0.705426 0.304530 0.755346 11.00000 0.02400 0.02864 = 0.02658 0.00042 -0.01094 -0.00484 C30 1 0.665220 0.346720 0.791015 11.00000 0.02590 0.03083 = 0.02882 -0.00047 -0.01058 -0.00170 AFIX 43 H30 2 0.654053 0.394904 0.782425 11.00000 -1.20000 AFIX 0 C31 1 0.641017 0.319652 0.839100 11.00000 0.03572 0.04792 = 0.02669 0.00075 -0.00888 0.00134 AFIX 43 H31 2 0.613410 0.348573 0.863511 11.00000 -1.20000 AFIX 0 C32 1 0.658160 0.249883 0.850311 11.00000 0.05292 0.05208 = 0.02509 0.01122 -0.00980 -0.00532 C33 1 0.698076 0.206006 0.816245 11.00000 0.05696 0.03353 = 0.03642 0.01010 -0.01942 0.00134 AFIX 43 H33 2 0.708871 0.157882 0.825219 11.00000 -1.20000 AFIX 0 C34 1 0.722149 0.233954 0.768409 11.00000 0.03953 0.03008 = 0.03198 -0.00233 -0.01444 -0.00002 AFIX 43 H34 2 0.750222 0.204811 0.744382 11.00000 -1.20000 AFIX 0 C35 1 0.482770 0.217482 0.556415 11.00000 0.02658 0.01715 = 0.02178 0.00074 -0.00554 -0.00069 AFIX 43 H35 2 0.445293 0.200148 0.531924 11.00000 -1.20000 AFIX 0 C36 1 0.377997 0.262745 0.606525 11.00000 0.02029 0.02175 = 0.03963 -0.00069 0.00068 -0.00352 AFIX 23 H36A 2 0.362563 0.239761 0.639955 11.00000 -1.20000 H36B 2 0.347472 0.240427 0.577827 11.00000 -1.20000 AFIX 0 C37 1 0.359481 0.341485 0.608996 11.00000 0.01349 0.02245 = 0.02917 -0.00047 -0.00287 -0.00169 C38 1 0.364305 0.382805 0.563712 11.00000 0.02304 0.02532 = 0.02316 -0.00308 -0.00387 0.00233 AFIX 43 H38 2 0.378772 0.361272 0.531371 11.00000 -1.20000 AFIX 0 C39 1 0.348131 0.455254 0.565464 11.00000 0.03131 0.02844 = 0.02379 0.00389 -0.00317 0.00475 AFIX 43 H39 2 0.351257 0.483902 0.534786 11.00000 -1.20000 AFIX 0 C40 1 0.327356 0.484222 0.613308 11.00000 0.02525 0.02209 = 0.03217 -0.00236 -0.00300 0.00527 C41 1 0.321441 0.445490 0.658880 11.00000 0.02086 0.03134 = 0.02487 -0.00275 0.00019 0.00574 AFIX 43 H41 2 0.306529 0.467281 0.691036 11.00000 -1.20000 AFIX 0 C42 1 0.338166 0.373033 0.656074 11.00000 0.01764 0.02909 = 0.02586 0.00447 0.00222 0.00059 AFIX 43 H42 2 0.334916 0.344751 0.686930 11.00000 -1.20000 AFIX 0 N1C 3 0.448702 0.252246 0.415680 11.00000 0.02744 0.03004 = 0.02348 0.00465 -0.00050 0.00272 O1C 4 0.458566 0.293588 0.453739 11.00000 0.07017 0.04054 = 0.02530 -0.00442 -0.00794 0.01196 O2C 4 0.462211 0.187368 0.419924 11.00000 0.06494 0.02695 = 0.04231 0.00900 -0.01311 0.00164 O3C 4 0.424135 0.276232 0.372641 11.00000 0.04003 0.02960 = 0.02680 0.00584 -0.00730 0.00214 N1D 3 0.265568 0.460870 0.307788 11.00000 0.03226 0.02230 = 0.03536 0.00301 -0.00307 -0.00515 O1D 4 0.265713 0.413231 0.342298 11.00000 0.03881 0.03411 = 0.04062 0.01435 -0.00677 -0.00857 O2D 4 0.330112 0.485885 0.291877 11.00000 0.03536 0.04202 = 0.06642 0.02088 0.01341 0.00276 O3D 4 0.202871 0.486519 0.291973 11.00000 0.03330 0.04212 = 0.07953 0.02437 -0.01757 -0.00733 O1S 4 0.459946 0.397524 0.312307 11.00000 0.04919 0.02992 = 0.03535 0.00716 0.01440 0.00825 H1S 2 0.451925 0.365555 0.334192 11.00000 -1.20000 H2S 2 0.417991 0.421857 0.306245 11.00000 -1.20000 O1T 4 0.385871 0.428337 0.431007 11.00000 0.04344 0.03050 = 0.03456 -0.00177 -0.00153 0.00240 H1T 2 0.413444 0.389704 0.433568 11.00000 -1.20000 H2T 2 0.352577 0.422863 0.406304 11.00000 -1.20000 HKLF 4 REM 15058.res in Pbca REM wR2 = 0.1094, GooF = S = 1.008, Restrained GooF = 1.008 for all data REM R1 = 0.0347 for 7462 Fo > 4sig(Fo) and 0.0432 for all 8675 data REM 580 parameters refined using 4 restraints END WGHT 0.0551 7.2063 REM Instructions for potential hydrogen bonds HTAB C2 O3C_$1 HTAB C4 O1S_$2 HTAB C7 O1T_$2 HTAB C14 O1S_$1 HTAB C15 O1D_$3 HTAB C18 F3_$4 HTAB C23 O2C HTAB C27 O3C_$3 HTAB C28 O2D_$2 HTAB C33 F4_$5 HTAB C35 F3_$6 HTAB O1S O3C HTAB O1S N1D HTAB O1S O2D HTAB O1T N1C HTAB O1T O1C HTAB O1T O3C HTAB O1T O1D REM Highest difference peak 0.559, deepest hole -0.687, 1-sigma level 0.058 Q1 1 0.3040 0.4589 0.2655 11.00000 0.05 0.56 Q2 1 0.2352 0.4580 0.2700 11.00000 0.05 0.52 Q3 1 0.5345 0.0760 0.6432 11.00000 0.05 0.36 Q4 1 0.5240 0.4230 0.6679 11.00000 0.05 0.36 Q5 1 0.6817 0.2137 0.8917 11.00000 0.05 0.36 Q6 1 0.5835 0.1878 0.5321 11.00000 0.05 0.36 Q7 1 0.7200 0.3190 0.7320 11.00000 0.05 0.35 Q8 1 0.6816 0.3918 0.5200 11.00000 0.05 0.34 Q9 1 0.3691 0.3044 0.6095 11.00000 0.05 0.34 Q10 1 0.6225 0.4042 0.5486 11.00000 0.05 0.34 Q11 1 0.5193 0.3780 0.6960 11.00000 0.05 0.34 Q12 1 0.5121 0.3290 0.7228 11.00000 0.05 0.33 Q13 1 0.5435 0.3943 0.3381 11.00000 0.05 0.32 Q14 1 0.5107 0.2742 0.7439 11.00000 0.05 0.31 Q15 1 0.7046 0.2032 0.5691 11.00000 0.05 0.31 Q16 1 0.7001 0.2365 0.8397 11.00000 0.05 0.31 Q17 1 0.4847 0.0888 0.6689 11.00000 0.05 0.31 Q18 1 0.3652 0.3602 0.5884 11.00000 0.05 0.30 Q19 1 0.6565 0.2352 0.5812 11.00000 0.05 0.30 Q20 1 0.3548 0.4182 0.5667 11.00000 0.05 0.29 ; _shelx_res_checksum 80581 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, 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_occupancy Ni Ni1 0.56405(2) 0.28869(2) 0.64363(2) 0.01841(8) Uani d 1 F F1 0.63434(12) 0.22324(10) 0.89733(6) 0.0683(5) Uani d 1 F F2 0.36925(9) -0.03240(7) 0.57727(6) 0.0470(4) Uani d 1 F F3 0.89670(8) 0.41647(8) 0.50480(5) 0.0438(3) Uani d 1 F F4 0.31167(8) 0.55522(6) 0.61596(5) 0.0392(3) Uani d 1 N N1 0.52019(8) 0.34183(7) 0.69806(5) 0.0170(3) Uani d 1 N N2 0.55829(8) 0.38380(8) 0.60935(6) 0.0187(3) Uani d 1 N N3 0.55104(9) 0.21275(7) 0.69753(6) 0.0184(3) Uani d 1 N N4 0.61183(9) 0.23418(8) 0.58681(6) 0.0190(3) Uani d 1 N N5 0.69087(9) 0.29623(8) 0.66063(6) 0.0212(3) Uani d 1 N N6 0.46197(9) 0.25163(8) 0.59733(6) 0.0201(3) Uani d 1 C C1 0.49857(10) 0.30917(9) 0.74283(7) 0.0194(3) Uani d 1 C C2 0.46540(11) 0.34686(10) 0.78416(7) 0.0232(4) Uani d 1 H H2 0.449286 0.323263 0.815346 0.028 Uiso calc 1 C C3 0.45641(11) 0.42011(10) 0.77864(8) 0.0254(4) Uani d 1 H H3 0.434032 0.447191 0.806363 0.030 Uiso calc 1 C C4 0.48008(11) 0.45384(10) 0.73265(7) 0.0231(4) Uani d 1 H H4 0.475052 0.503976 0.728884 0.028 Uiso calc 1 C C5 0.51122(10) 0.41274(9) 0.69232(7) 0.0191(3) Uani d 1 C C6 0.53341(10) 0.43430(9) 0.63923(7) 0.0206(3) Uani d 1 H H6 0.529733 0.482243 0.627570 0.025 Uiso calc 1 C C7 0.57583(11) 0.40007(10) 0.55444(7) 0.0234(4) Uani d 1 H H7A 0.554387 0.447612 0.545665 0.028 Uiso calc 1 H H7AB 0.549607 0.364625 0.531617 0.028 Uiso calc 1 C C8 0.66288(11) 0.39936(9) 0.54347(7) 0.0227(4) Uani d 1 C C9 0.71632(12) 0.42861(10) 0.57875(7) 0.0260(4) Uani d 1 H H9 0.698114 0.446061 0.611577 0.031 Uiso calc 1 C C10 0.79573(12) 0.43276(11) 0.56685(8) 0.0302(4) Uani d 1 H H10 0.832377 0.451112 0.591503 0.036 Uiso calc 1 C C11 0.81964(13) 0.40936(11) 0.51810(8) 0.0321(4) Uani d 1 C C12 0.76922(13) 0.38008(11) 0.48242(8) 0.0338(5) Uani d 1 H H12 0.787768 0.364129 0.449264 0.041 Uiso calc 1 C C13 0.69037(13) 0.37403(10) 0.49549(7) 0.0288(4) Uani d 1 H H13 0.654907 0.352446 0.471504 0.035 Uiso calc 1 C C14 0.51882(10) 0.23369(9) 0.74059(7) 0.0203(3) Uani d 1 H H14 0.508897 0.202136 0.768985 0.024 Uiso calc 1 C C15 0.57673(11) 0.13819(9) 0.69424(7) 0.0218(4) Uani d 1 H H15A 0.580371 0.117940 0.730054 0.026 Uiso calc 1 H H15B 0.629590 0.136110 0.678154 0.026 Uiso calc 1 C C16 0.52024(11) 0.09422(9) 0.66190(7) 0.0213(4) Uani d 1 C C17 0.54625(12) 0.05882(10) 0.61703(7) 0.0254(4) Uani d 1 H H17 0.599182 0.064108 0.605950 0.030 Uiso calc 1 C C18 0.49532(14) 0.01572(11) 0.58828(8) 0.0326(5) Uani d 1 H H18 0.512802 -0.008752 0.557796 0.039 Uiso calc 1 C C19 0.41938(14) 0.00969(11) 0.60527(8) 0.0330(5) Uani d 1 C C20 0.39085(13) 0.04347(11) 0.64916(8) 0.0318(4) Uani d 1 H H20 0.337693 0.037982 0.659681 0.038 Uiso calc 1 C C21 0.44252(11) 0.08608(10) 0.67776(8) 0.0253(4) Uani d 1 H H21 0.424493 0.109822 0.708410 0.030 Uiso calc 1 C C22 0.56689(11) 0.20617(9) 0.54884(7) 0.0206(4) Uani d 1 C C23 0.59935(13) 0.16824(10) 0.50687(7) 0.0278(4) Uani d 1 H H23 0.566872 0.149833 0.479749 0.033 Uiso calc 1 C C24 0.67990(13) 0.15809(11) 0.50567(8) 0.0327(4) Uani d 1 H H24 0.703320 0.131766 0.477934 0.039 Uiso calc 1 C C25 0.72610(12) 0.18666(11) 0.54530(8) 0.0297(4) Uani d 1 H H25 0.781380 0.180018 0.545100 0.036 Uiso calc 1 C C26 0.69029(11) 0.22510(10) 0.58523(7) 0.0229(4) Uani d 1 C C27 0.73211(11) 0.26043(10) 0.62806(7) 0.0245(4) Uani d 1 H H27 0.787498 0.256930 0.631529 0.029 Uiso calc 1 C C28 0.73112(11) 0.33406(11) 0.70322(8) 0.0283(4) Uani d 1 H H28A 0.718569 0.385485 0.701435 0.034 Uiso calc 1 H H28B 0.788617 0.328482 0.699332 0.034 Uiso calc 1 C C29 0.70543(11) 0.30453(11) 0.75535(7) 0.0264(4) Uani d 1 C C30 0.66522(11) 0.34672(11) 0.79102(8) 0.0285(4) Uani d 1 H H30 0.654053 0.394904 0.782425 0.034 Uiso calc 1 C C31 0.64102(13) 0.31965(13) 0.83910(8) 0.0368(5) Uani d 1 H H31 0.613410 0.348573 0.863511 0.044 Uiso calc 1 C C32 0.65816(16) 0.24988(15) 0.85031(8) 0.0434(6) Uani d 1 C C33 0.69808(16) 0.20601(12) 0.81624(9) 0.0423(6) Uani d 1 H H33 0.708871 0.157882 0.825219 0.051 Uiso calc 1 C C34 0.72215(13) 0.23395(11) 0.76841(8) 0.0339(5) Uani d 1 H H34 0.750222 0.204811 0.744382 0.041 Uiso calc 1 C C35 0.48277(11) 0.21748(9) 0.55641(7) 0.0218(4) Uani d 1 H H35 0.445293 0.200148 0.531924 0.026 Uiso calc 1 C C36 0.37800(11) 0.26274(10) 0.60653(8) 0.0272(4) Uani d 1 H H36A 0.362563 0.239761 0.639955 0.033 Uiso calc 1 H H36B 0.347472 0.240427 0.577827 0.033 Uiso calc 1 C C37 0.35948(10) 0.34148(10) 0.60900(7) 0.0217(4) Uani d 1 C C38 0.36431(11) 0.38280(10) 0.56371(7) 0.0238(4) Uani d 1 H H38 0.378772 0.361272 0.531371 0.029 Uiso calc 1 C C39 0.34813(12) 0.45525(11) 0.56546(8) 0.0278(4) Uani d 1 H H39 0.351257 0.483902 0.534786 0.033 Uiso calc 1 C C40 0.32736(11) 0.48422(10) 0.61331(8) 0.0265(4) Uani d 1 C C41 0.32144(11) 0.44549(11) 0.65888(7) 0.0257(4) Uani d 1 H H41 0.306529 0.467281 0.691036 0.031 Uiso calc 1 C C42 0.33817(10) 0.37303(10) 0.65607(7) 0.0242(4) Uani d 1 H H42 0.334916 0.344751 0.686930 0.029 Uiso calc 1 N N1C 0.44870(10) 0.25225(9) 0.41568(6) 0.0270(3) Uani d 1 O O1C 0.45857(12) 0.29359(9) 0.45374(6) 0.0453(4) Uani d 1 O O2C 0.46221(11) 0.18737(8) 0.41992(7) 0.0447(4) Uani d 1 O O3C 0.42413(9) 0.27623(8) 0.37264(6) 0.0321(3) Uani d 1 N N1D 0.26557(10) 0.46087(9) 0.30779(7) 0.0300(4) Uani d 1 O O1D 0.26571(9) 0.41323(8) 0.34230(6) 0.0378(4) Uani d 1 O O2D 0.33011(10) 0.48588(9) 0.29188(8) 0.0479(4) Uani d 1 O O3D 0.20287(10) 0.48652(9) 0.29197(8) 0.0516(5) Uani d 1 O O1S 0.45995(11) 0.39752(8) 0.31231(6) 0.0382(4) Uani d 1 H H1S 0.4519(16) 0.3656(12) 0.3342(10) 0.046 Uiso d 1 H H2S 0.4180(12) 0.4219(14) 0.3062(11) 0.046 Uiso d 1 O O1T 0.38587(10) 0.42834(8) 0.43101(6) 0.0362(3) Uani d 1 H H1T 0.4134(15) 0.3897(11) 0.4336(11) 0.043 Uiso d 1 H H2T 0.3526(14) 0.4229(15) 0.4063(9) 0.043 Uiso d 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni1 0.01987(13) 0.01626(13) 0.01908(13) -0.00008(8) -0.00018(8) -0.00037(8) F1 0.0980(14) 0.0766(12) 0.0303(8) 0.0026(10) -0.0023(8) 0.0246(7) F2 0.0559(9) 0.0391(7) 0.0459(8) -0.0122(6) -0.0231(7) -0.0091(6) F3 0.0330(7) 0.0560(8) 0.0424(7) 0.0115(6) 0.0156(6) 0.0121(6) F4 0.0540(8) 0.0238(6) 0.0398(7) 0.0121(6) 0.0005(6) -0.0013(5) N1 0.0158(7) 0.0162(7) 0.0192(7) -0.0009(5) -0.0010(5) -0.0005(5) N2 0.0188(7) 0.0176(7) 0.0198(7) -0.0030(5) -0.0022(5) 0.0023(6) N3 0.0191(7) 0.0154(7) 0.0208(7) -0.0018(5) -0.0031(6) 0.0006(5) N4 0.0214(7) 0.0168(7) 0.0188(7) 0.0015(6) 0.0001(6) 0.0017(5) N5 0.0210(7) 0.0206(7) 0.0221(7) -0.0027(6) -0.0023(6) 0.0023(6) N6 0.0208(7) 0.0149(7) 0.0245(7) -0.0001(5) -0.0021(6) 0.0017(6) C1 0.0174(8) 0.0209(8) 0.0197(8) -0.0033(6) -0.0016(6) -0.0002(6) C2 0.0212(9) 0.0267(9) 0.0216(8) -0.0028(7) 0.0011(7) -0.0017(7) C3 0.0236(9) 0.0262(9) 0.0264(9) 0.0005(7) 0.0022(7) -0.0083(7) C4 0.0224(9) 0.0175(8) 0.0295(9) 0.0001(7) 0.0006(7) -0.0037(7) C5 0.0174(8) 0.0159(8) 0.0241(8) -0.0011(6) -0.0015(6) -0.0017(6) C6 0.0199(8) 0.0163(8) 0.0256(9) -0.0015(6) -0.0031(7) 0.0015(6) C7 0.0296(9) 0.0220(9) 0.0185(8) -0.0037(7) -0.0023(7) 0.0025(7) C8 0.0307(10) 0.0177(8) 0.0197(8) -0.0009(7) 0.0020(7) 0.0034(6) C9 0.0314(10) 0.0268(9) 0.0200(8) -0.0045(8) 0.0051(7) -0.0020(7) C10 0.0301(10) 0.0312(10) 0.0293(10) -0.0035(8) 0.0029(8) 0.0008(8) C11 0.0322(10) 0.0316(10) 0.0325(10) 0.0078(8) 0.0103(8) 0.0100(8) C12 0.0449(12) 0.0317(10) 0.0249(9) 0.0152(9) 0.0068(9) 0.0010(8) C13 0.0428(11) 0.0220(9) 0.0215(9) 0.0071(8) -0.0025(8) -0.0014(7) C14 0.0209(8) 0.0202(8) 0.0199(8) -0.0031(7) -0.0015(7) 0.0029(6) C15 0.0240(9) 0.0159(8) 0.0256(9) 0.0006(7) -0.0048(7) 0.0014(7) C16 0.0274(9) 0.0139(8) 0.0225(8) 0.0019(7) -0.0052(7) 0.0033(6) C17 0.0339(10) 0.0184(8) 0.0238(9) 0.0022(7) -0.0019(8) 0.0018(7) C18 0.0483(13) 0.0261(10) 0.0235(9) 0.0021(9) -0.0068(9) -0.0030(8) C19 0.0446(12) 0.0232(9) 0.0311(10) -0.0057(9) -0.0172(9) -0.0006(8) C20 0.0286(10) 0.0280(10) 0.0386(11) -0.0048(8) -0.0073(8) 0.0019(8) C21 0.0287(10) 0.0217(9) 0.0255(9) 0.0001(7) -0.0026(7) -0.0009(7) C22 0.0271(9) 0.0160(8) 0.0187(8) 0.0015(6) -0.0014(7) 0.0018(6) C23 0.0390(11) 0.0251(9) 0.0193(8) 0.0039(8) -0.0010(8) -0.0027(7) C24 0.0405(11) 0.0324(10) 0.0252(9) 0.0093(9) 0.0063(8) -0.0041(8) C25 0.0279(10) 0.0318(10) 0.0295(10) 0.0097(8) 0.0056(8) 0.0018(8) C26 0.0236(9) 0.0221(9) 0.0230(9) 0.0038(7) 0.0017(7) 0.0034(7) C27 0.0186(8) 0.0268(9) 0.0282(9) -0.0003(7) -0.0002(7) 0.0037(8) C28 0.0251(9) 0.0291(10) 0.0305(10) -0.0076(8) -0.0063(8) -0.0007(8) C29 0.0240(9) 0.0286(9) 0.0266(9) -0.0048(8) -0.0109(7) 0.0004(7) C30 0.0259(9) 0.0308(10) 0.0288(9) -0.0017(8) -0.0106(8) -0.0005(8) C31 0.0357(11) 0.0479(13) 0.0267(10) 0.0013(10) -0.0089(9) 0.0008(9) C32 0.0529(14) 0.0521(14) 0.0251(10) -0.0053(12) -0.0098(10) 0.0112(10) C33 0.0570(15) 0.0335(11) 0.0364(12) 0.0013(10) -0.0194(11) 0.0101(9) C34 0.0395(12) 0.0301(11) 0.0320(10) 0.0000(9) -0.0144(9) -0.0023(8) C35 0.0266(9) 0.0171(8) 0.0218(8) -0.0007(7) -0.0055(7) 0.0007(6) C36 0.0203(9) 0.0218(9) 0.0396(11) -0.0035(7) 0.0007(8) -0.0007(8) C37 0.0135(8) 0.0225(9) 0.0292(9) -0.0017(6) -0.0029(7) -0.0005(7) C38 0.0230(9) 0.0253(9) 0.0232(8) 0.0023(7) -0.0039(7) -0.0031(7) C39 0.0313(10) 0.0284(10) 0.0238(9) 0.0047(8) -0.0032(8) 0.0039(7) C40 0.0252(9) 0.0221(9) 0.0322(10) 0.0053(7) -0.0030(8) -0.0024(7) C41 0.0209(9) 0.0313(10) 0.0249(9) 0.0057(7) 0.0002(7) -0.0028(7) C42 0.0176(8) 0.0291(9) 0.0259(9) 0.0006(7) 0.0022(7) 0.0045(7) N1C 0.0274(8) 0.0300(9) 0.0235(8) 0.0027(7) -0.0005(6) 0.0046(6) O1C 0.0702(12) 0.0405(9) 0.0253(8) 0.0120(8) -0.0079(8) -0.0044(6) O2C 0.0649(11) 0.0270(8) 0.0423(9) 0.0016(8) -0.0131(8) 0.0090(7) O3C 0.0400(8) 0.0296(7) 0.0268(7) 0.0021(6) -0.0073(6) 0.0058(6) N1D 0.0323(9) 0.0223(8) 0.0354(9) -0.0052(7) -0.0031(7) 0.0030(7) O1D 0.0388(9) 0.0341(8) 0.0406(8) -0.0086(7) -0.0068(7) 0.0143(7) O2D 0.0354(9) 0.0420(9) 0.0664(12) 0.0028(7) 0.0134(8) 0.0209(8) O3D 0.0333(9) 0.0421(9) 0.0795(13) -0.0073(7) -0.0176(9) 0.0244(9) O1S 0.0492(10) 0.0299(8) 0.0353(8) 0.0083(7) 0.0144(7) 0.0072(6) O1T 0.0434(9) 0.0305(8) 0.0346(8) 0.0024(7) -0.0015(7) -0.0018(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 N1 Ni1 N4 178.87(6) N1 Ni1 N2 79.98(6) N4 Ni1 N2 99.56(6) N1 Ni1 N3 79.99(6) N4 Ni1 N3 100.49(6) N2 Ni1 N3 159.92(6) N1 Ni1 N5 102.24(6) N4 Ni1 N5 76.75(6) N2 Ni1 N5 94.40(6) N3 Ni1 N5 91.12(6) N1 Ni1 N6 104.44(6) N4 Ni1 N6 76.57(6) N2 Ni1 N6 90.56(6) N3 Ni1 N6 93.13(6) N5 Ni1 N6 153.31(6) C1 N1 C5 120.71(15) C1 N1 Ni1 119.71(12) C5 N1 Ni1 119.58(12) C6 N2 C7 118.60(15) C6 N2 Ni1 114.70(12) C7 N2 Ni1 126.64(12) C14 N3 C15 117.80(15) C14 N3 Ni1 114.56(12) C15 N3 Ni1 127.58(12) C22 N4 C26 119.67(15) C22 N4 Ni1 120.17(12) C26 N4 Ni1 120.16(12) C27 N5 C28 118.53(16) C27 N5 Ni1 112.14(12) C28 N5 Ni1 129.31(12) C35 N6 C36 118.31(16) C35 N6 Ni1 112.05(12) C36 N6 Ni1 129.61(12) N1 C1 C2 121.42(16) N1 C1 C14 110.15(15) C2 C1 C14 128.36(16) C1 C2 C3 118.17(17) C1 C2 H2 120.9 C3 C2 H2 120.9 C2 C3 C4 120.22(17) C2 C3 H3 119.9 C4 C3 H3 119.9 C5 C4 C3 118.67(17) C5 C4 H4 120.7 C3 C4 H4 120.7 N1 C5 C4 120.77(16) N1 C5 C6 110.15(15) C4 C5 C6 128.96(16) N2 C6 C5 115.35(15) N2 C6 H6 122.3 C5 C6 H6 122.3 N2 C7 C8 112.08(15) N2 C7 H7A 109.2 C8 C7 H7A 109.2 N2 C7 H7AB 109.2 C8 C7 H7AB 109.2 H7A C7 H7AB 107.9 C9 C8 C13 118.76(18) C9 C8 C7 121.31(16) C13 C8 C7 119.74(17) C10 C9 C8 121.23(18) C10 C9 H9 119.4 C8 C9 H9 119.4 C11 C10 C9 117.80(19) C11 C10 H10 121.1 C9 C10 H10 121.1 F3 C11 C12 118.69(19) F3 C11 C10 118.5(2) C12 C11 C10 122.8(2) C11 C12 C13 118.80(18) C11 C12 H12 120.6 C13 C12 H12 120.6 C12 C13 C8 120.53(19) C12 C13 H13 119.7 C8 C13 H13 119.7 N3 C14 C1 115.50(15) N3 C14 H14 122.3 C1 C14 H14 122.3 N3 C15 C16 111.20(14) N3 C15 H15A 109.4 C16 C15 H15A 109.4 N3 C15 H15B 109.4 C16 C15 H15B 109.4 H15A C15 H15B 108.0 C21 C16 C17 119.18(17) C21 C16 C15 120.47(17) C17 C16 C15 120.29(17) C16 C17 C18 120.61(19) C16 C17 H17 119.7 C18 C17 H17 119.7 C19 C18 C17 118.05(19) C19 C18 H18 121.0 C17 C18 H18 121.0 F2 C19 C18 118.3(2) F2 C19 C20 118.1(2) C18 C19 C20 123.59(19) C19 C20 C21 117.8(2) C19 C20 H20 121.1 C21 C20 H20 121.1 C16 C21 C20 120.77(19) C16 C21 H21 119.6 C20 C21 H21 119.6 N4 C22 C23 121.68(17) N4 C22 C35 114.07(16) C23 C22 C35 124.23(17) C24 C23 C22 118.58(18) C24 C23 H23 120.7 C22 C23 H23 120.7 C23 C24 C25 119.51(18) C23 C24 H24 120.2 C25 C24 H24 120.2 C24 C25 C26 118.98(19) C24 C25 H25 120.5 C26 C25 H25 120.5 N4 C26 C25 121.55(18) N4 C26 C27 113.79(16) C25 C26 C27 124.64(18) N5 C27 C26 117.07(17) N5 C27 H27 121.5 C26 C27 H27 121.5 N5 C28 C29 109.76(15) N5 C28 H28A 109.7 C29 C28 H28A 109.7 N5 C28 H28B 109.7 C29 C28 H28B 109.7 H28A C28 H28B 108.2 C30 C29 C34 119.16(19) C30 C29 C28 120.77(18) C34 C29 C28 120.07(19) C29 C30 C31 121.0(2) C29 C30 H30 119.5 C31 C30 H30 119.5 C32 C31 C30 118.0(2) C32 C31 H31 121.0 C30 C31 H31 121.0 F1 C32 C31 118.1(2) F1 C32 C33 118.8(2) C31 C32 C33 123.1(2) C32 C33 C34 118.2(2) C32 C33 H33 120.9 C34 C33 H33 120.9 C33 C34 C29 120.5(2) C33 C34 H34 119.7 C29 C34 H34 119.7 N6 C35 C22 116.99(16) N6 C35 H35 121.5 C22 C35 H35 121.5 N6 C36 C37 110.46(14) N6 C36 H36A 109.6 C37 C36 H36A 109.6 N6 C36 H36B 109.6 C37 C36 H36B 109.6 H36A C36 H36B 108.1 C42 C37 C38 119.60(17) C42 C37 C36 120.55(17) C38 C37 C36 119.85(17) C39 C38 C37 120.50(17) C39 C38 H38 119.8 C37 C38 H38 119.8 C40 C39 C38 117.72(18) C40 C39 H39 121.1 C38 C39 H39 121.1 F4 C40 C41 117.54(17) F4 C40 C39 118.68(17) C41 C40 C39 123.78(18) C40 C41 C42 117.34(17) C40 C41 H41 121.3 C42 C41 H41 121.3 C37 C42 C41 121.06(17) C37 C42 H42 119.5 C41 C42 H42 119.5 O2C N1C O1C 120.96(16) O2C N1C O3C 119.22(17) O1C N1C O3C 119.82(17) O3D N1D O1D 120.45(18) O3D N1D O2D 120.13(17) O1D N1D O2D 119.25(17) H1S O1S H2S 112(3) H1T O1T H2T 108(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ni1 N1 1.8642(14) Ni1 N4 1.9503(15) Ni1 N2 1.9901(15) Ni1 N3 1.9916(15) Ni1 N5 2.2079(16) Ni1 N6 2.2131(15) F1 C32 1.360(3) F2 C19 1.365(2) F3 C11 1.362(2) F4 C40 1.361(2) N1 C1 1.346(2) N1 C5 1.348(2) N2 C6 1.287(2) N2 C7 1.462(2) N3 C14 1.288(2) N3 C15 1.469(2) N4 C22 1.341(2) N4 C26 1.348(2) N5 C27 1.278(3) N5 C28 1.467(2) N6 C35 1.274(2) N6 C36 1.464(2) C1 C2 1.388(2) C1 C14 1.460(2) C2 C3 1.391(3) C2 H2 0.9500 C3 C4 1.391(3) C3 H3 0.9500 C4 C5 1.390(2) C4 H4 0.9500 C5 C6 1.461(2) C6 H6 0.9500 C7 C8 1.509(3) C7 H7A 0.9900 C7 H7AB 0.9900 C8 C9 1.392(3) C8 C13 1.392(3) C9 C10 1.388(3) C9 H9 0.9500 C10 C11 1.379(3) C10 H10 0.9500 C11 C12 1.366(3) C12 C13 1.388(3) C12 H12 0.9500 C13 H13 0.9500 C14 H14 0.9500 C15 C16 1.512(2) C15 H15A 0.9900 C15 H15B 0.9900 C16 C21 1.392(3) C16 C17 1.394(3) C17 C18 1.394(3) C17 H17 0.9500 C18 C19 1.369(3) C18 H18 0.9500 C19 C20 1.374(3) C20 C21 1.395(3) C20 H20 0.9500 C21 H21 0.9500 C22 C23 1.398(3) C22 C35 1.461(3) C23 C24 1.386(3) C23 H23 0.9500 C24 C25 1.388(3) C24 H24 0.9500 C25 C26 1.388(3) C25 H25 0.9500 C26 C27 1.462(3) C27 H27 0.9500 C28 C29 1.504(3) C28 H28A 0.9900 C28 H28B 0.9900 C29 C30 1.386(3) C29 C34 1.396(3) C30 C31 1.388(3) C30 H30 0.9500 C31 C32 1.372(4) C31 H31 0.9500 C32 C33 1.376(4) C33 C34 1.388(3) C33 H33 0.9500 C34 H34 0.9500 C35 H35 0.9500 C36 C37 1.513(3) C36 H36A 0.9900 C36 H36B 0.9900 C37 C42 1.386(3) C37 C38 1.392(3) C38 C39 1.389(3) C38 H38 0.9500 C39 C40 1.380(3) C39 H39 0.9500 C40 C41 1.373(3) C41 C42 1.392(3) C41 H41 0.9500 C42 H42 0.9500 N1C O2C 1.244(2) N1C O1C 1.253(2) N1C O3C 1.257(2) N1D O3D 1.239(2) N1D O1D 1.254(2) N1D O2D 1.262(2) O1S H1S 0.830(17) O1S H2S 0.862(17) O1T H1T 0.867(17) O1T H2T 0.853(17) 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 _geom_hbond_publ_flag O1S H1S O3C . 0.830(17) 1.999(18) 2.814(2) 167(3) yes O1S H2S O2D . 0.862(17) 1.955(18) 2.813(2) 174(3) yes O1T H1T O1C . 0.867(17) 2.028(18) 2.876(2) 166(3) yes O1T H2T O1D . 0.853(17) 2.209(17) 3.062(2) 178(3) yes C2 H2 O3C 7_566 0.95 2.41 3.303(2) 157 yes C4 H4 O1S 5_666 0.95 2.40 3.185(2) 140 yes C13 H13 F1 7_565 0.95 2.39 3.240(3) 149 yes C14 H14 O1S 7_566 0.95 2.33 3.227(2) 158 yes C15 H15B O1D 4_556 0.99 2.55 3.487(2) 158 yes C18 H18 F3 8_755 0.95 2.48 3.373(3) 156 yes C23 H23 O2C . 0.95 2.45 3.239(3) 140 yes C27 H27 O3C 4_556 0.95 2.41 3.343(2) 166 yes C28 H28A O2D 5_666 0.99 2.56 3.540(3) 171 yes C33 H33 F4 3_646 0.95 2.47 3.320(3) 150 yes C35 H35 F3 4_456 0.95 2.52 3.302(2) 140 yes 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 N2 Ni1 N1 C1 175.88(14) N3 Ni1 N1 C1 -2.77(13) N5 Ni1 N1 C1 -91.74(13) N6 Ni1 N1 C1 87.91(13) N2 Ni1 N1 C5 -4.79(13) N3 Ni1 N1 C5 176.56(14) N5 Ni1 N1 C5 87.59(13) N6 Ni1 N1 C5 -92.76(13) C5 N1 C1 C2 1.0(3) Ni1 N1 C1 C2 -179.72(13) C5 N1 C1 C14 -176.35(15) Ni1 N1 C1 C14 2.98(19) N1 C1 C2 C3 -1.3(3) C14 C1 C2 C3 175.45(17) C1 C2 C3 C4 0.2(3) C2 C3 C4 C5 1.2(3) C1 N1 C5 C4 0.6(2) Ni1 N1 C5 C4 -178.77(13) C1 N1 C5 C6 -175.78(15) Ni1 N1 C5 C6 4.90(19) C3 C4 C5 N1 -1.6(3) C3 C4 C5 C6 173.93(18) C7 N2 C6 C5 175.30(15) Ni1 N2 C6 C5 -2.03(19) N1 C5 C6 N2 -1.6(2) C4 C5 C6 N2 -177.54(17) C6 N2 C7 C8 108.60(18) Ni1 N2 C7 C8 -74.43(18) N2 C7 C8 C9 -41.1(2) N2 C7 C8 C13 143.91(17) C13 C8 C9 C10 0.0(3) C7 C8 C9 C10 -175.08(18) C8 C9 C10 C11 2.4(3) C9 C10 C11 F3 176.66(18) C9 C10 C11 C12 -2.6(3) F3 C11 C12 C13 -178.77(18) C10 C11 C12 C13 0.5(3) C11 C12 C13 C8 1.9(3) C9 C8 C13 C12 -2.2(3) C7 C8 C13 C12 172.98(17) C15 N3 C14 C1 176.60(14) Ni1 N3 C14 C1 -0.9(2) N1 C1 C14 N3 -1.2(2) C2 C1 C14 N3 -178.26(17) C14 N3 C15 C16 103.36(19) Ni1 N3 C15 C16 -79.53(18) N3 C15 C16 C21 -61.9(2) N3 C15 C16 C17 120.90(18) C21 C16 C17 C18 0.0(3) C15 C16 C17 C18 177.22(17) C16 C17 C18 C19 0.4(3) C17 C18 C19 F2 179.97(17) C17 C18 C19 C20 -0.3(3) F2 C19 C20 C21 179.65(18) C18 C19 C20 C21 -0.1(3) C17 C16 C21 C20 -0.4(3) C15 C16 C21 C20 -177.62(17) C19 C20 C21 C16 0.4(3) C26 N4 C22 C23 -0.9(3) Ni1 N4 C22 C23 178.46(13) C26 N4 C22 C35 177.66(15) Ni1 N4 C22 C35 -3.0(2) N4 C22 C23 C24 1.7(3) C35 C22 C23 C24 -176.63(18) C22 C23 C24 C25 -1.2(3) C23 C24 C25 C26 -0.2(3) C22 N4 C26 C25 -0.6(3) Ni1 N4 C26 C25 -179.93(14) C22 N4 C26 C27 178.07(15) Ni1 N4 C26 C27 -1.3(2) C24 C25 C26 N4 1.2(3) C24 C25 C26 C27 -177.37(18) C28 N5 C27 C26 -178.27(16) Ni1 N5 C27 C26 3.0(2) N4 C26 C27 N5 -1.4(2) C25 C26 C27 N5 177.20(18) C27 N5 C28 C29 -117.17(19) Ni1 N5 C28 C29 61.3(2) N5 C28 C29 C30 -116.22(19) N5 C28 C29 C34 64.0(2) C34 C29 C30 C31 -0.5(3) C28 C29 C30 C31 179.69(18) C29 C30 C31 C32 0.1(3) C30 C31 C32 F1 -179.8(2) C30 C31 C32 C33 0.1(4) F1 C32 C33 C34 -179.9(2) C31 C32 C33 C34 0.2(4) C32 C33 C34 C29 -0.6(3) C30 C29 C34 C33 0.7(3) C28 C29 C34 C33 -179.43(19) C36 N6 C35 C22 -178.93(15) Ni1 N6 C35 C22 2.81(19) N4 C22 C35 N6 -0.2(2) C23 C22 C35 N6 178.24(17) C35 N6 C36 C37 -120.46(18) Ni1 N6 C36 C37 57.4(2) N6 C36 C37 C42 -110.12(19) N6 C36 C37 C38 69.5(2) C42 C37 C38 C39 0.2(3) C36 C37 C38 C39 -179.45(17) C37 C38 C39 C40 0.0(3) C38 C39 C40 F4 179.65(17) C38 C39 C40 C41 -0.4(3) F4 C40 C41 C42 -179.48(17) C39 C40 C41 C42 0.5(3) C38 C37 C42 C41 0.0(3) C36 C37 C42 C41 179.63(17) C40 C41 C42 C37 -0.3(3) _cod_database_fobs_code 1556702