#------------------------------------------------------------------------------ #$Date: 2026-09-24 08:19:56 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306903 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519543.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4519543 loop_ _publ_author_name 'Karim, Suhana' 'Adhikary, Amit' 'Ahmed, Md Estak' 'Samanta, Debabrata' 'Das, Debasis' _publ_section_title ; Atmospheric-Water-Induced Reversible Structural Transformation of a Two-Dimensional Ni(II)-Based Ferromagnetic MOF: A Highly Efficient Water Oxidation Electrocatalyst and Colorimetric Water Sensor ; _journal_issue 50 _journal_name_full 'ACS Sustainable Chemistry & Engineering' _journal_page_first 16657 _journal_page_last 16669 _journal_paper_doi 10.1021/acssuschemeng.2c04543 _journal_volume 10 _journal_year 2022 _chemical_formula_sum 'C30 H50 Cl4 N8 Ni3 O10' _chemical_formula_weight 1000.71 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 90.890(9) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.558(3) _cell_length_b 19.249(5) _cell_length_c 12.446(3) _cell_measurement_reflns_used 9938 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 23.22 _cell_measurement_theta_min 2.38 _cell_volume 2289.6(11) _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0692 _diffrn_reflns_av_unetI/netI 0.0229 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 56401 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 23.294 _diffrn_reflns_theta_max 23.294 _diffrn_reflns_theta_min 1.949 _exptl_absorpt_coefficient_mu 1.509 _exptl_crystal_colour Green _exptl_crystal_density_diffrn 1.452 _exptl_crystal_description Block _exptl_crystal_F_000 1036 _refine_diff_density_max 0.574 _refine_diff_density_min -0.507 _refine_diff_density_rms 0.061 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 256 _refine_ls_number_reflns 3304 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0431 _refine_ls_R_factor_gt 0.0328 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+3.6224P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0763 _refine_ls_wR_factor_ref 0.0829 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2786 _reflns_number_total 3304 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 2022_Karim_16657_sc2c04543_si_002.cif _cod_data_source_block MOF1_RT _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 4519543 _shelx_shelxl_version_number 2016/6 _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_res_file ; TITL AA26_a.res in P2(1)/c AA26_a.res created by SHELXL-2016/6 at 16:32:56 on 18-Apr-2021 CELL 0.71073 9.5581 19.2494 12.4456 90.000 90.890 90.000 ZERR 2.00 0.0026 0.0053 0.0033 0.000 0.009 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N O Cl Ni UNIT 60 100 16 20 8 6 L.S. 60 ACTA BOND $H FMAP 2 PLAN -68 BIND C15 O5 TEMP 0.000 WGHT 0.034000 3.622400 FVAR 0.45689 MOLE 1 NI1 6 0.819014 0.080654 0.190631 11.00000 0.04833 0.02074 = 0.02520 -0.00031 0.00562 0.00165 NI2 6 1.000000 0.000000 0.000000 10.50000 0.04648 0.02016 = 0.02474 -0.00032 0.00413 0.00415 CL1 5 1.062882 0.049367 0.176450 11.00000 0.05005 0.03761 = 0.03183 -0.00606 -0.00044 0.00584 CL2 5 0.763399 -0.010967 0.066804 11.00000 0.05050 0.03284 = 0.04096 -0.00920 0.00750 -0.00410 O1 4 0.831775 0.149696 0.068838 11.00000 0.06197 0.02718 = 0.02813 0.00586 0.01086 0.00885 O2 4 0.962529 0.098267 -0.058466 11.00000 0.06049 0.02422 = 0.03130 0.00227 0.00972 0.00776 O4 4 0.795651 0.021196 0.327673 11.00000 0.07862 0.03178 = 0.03520 0.00634 0.00844 0.00162 N1 3 0.858638 0.334690 -0.206601 11.00000 0.04989 0.02392 = 0.02962 0.00177 0.00775 0.00074 O3 4 0.608795 0.107124 0.205356 11.00000 0.04877 0.04974 = 0.04158 -0.00421 0.00501 0.00563 C12 1 0.854016 -0.034758 0.342565 11.00000 0.07426 0.04317 = 0.04497 0.00847 -0.00074 -0.00424 AFIX 43 H12 2 0.898957 -0.054783 0.284504 11.00000 -1.20000 AFIX 0 C2 1 0.782712 0.262150 -0.062844 11.00000 0.05835 0.02854 = 0.03220 0.00598 0.01595 0.00446 AFIX 43 H2 2 0.721014 0.254810 -0.006920 11.00000 -1.20000 AFIX 0 N2 3 0.857967 -0.068398 0.433578 11.00000 0.10419 0.05832 = 0.05548 0.02836 -0.01473 -0.00963 C1 1 0.771837 0.321294 -0.125172 11.00000 0.05538 0.03043 = 0.03509 0.00286 0.01300 0.00956 AFIX 43 H1 2 0.701634 0.353157 -0.110232 11.00000 -1.20000 AFIX 0 C4 1 0.977373 0.227869 -0.166077 11.00000 0.04771 0.02850 = 0.03971 0.00520 0.00916 0.00829 AFIX 43 H4 2 1.049388 0.197138 -0.181545 11.00000 -1.20000 AFIX 0 C5 1 0.960187 0.288420 -0.224985 11.00000 0.04582 0.03454 = 0.03577 0.00721 0.01272 0.00022 AFIX 43 H5 2 1.022284 0.297399 -0.280076 11.00000 -1.20000 AFIX 0 C3 1 0.885930 0.213844 -0.084037 11.00000 0.04686 0.02232 = 0.02662 0.00166 0.00158 0.00040 C6 1 0.895036 0.147448 -0.018939 11.00000 0.04355 0.02232 = 0.03029 0.00290 -0.00021 -0.00083 N3 3 0.414248 0.157945 0.138184 11.00000 0.04992 0.05653 = 0.08095 -0.01325 -0.00933 0.00619 C11 1 0.921070 -0.137008 0.444674 11.00000 0.18457 0.09534 = 0.13738 0.06659 -0.02606 0.03488 AFIX 137 H11A 2 0.849165 -0.170859 0.456460 11.00000 -1.50000 H11B 2 0.985509 -0.137017 0.504615 11.00000 -1.50000 H11C 2 0.970097 -0.148336 0.380255 11.00000 -1.50000 AFIX 0 C10 1 0.794596 -0.040847 0.526803 11.00000 0.22195 0.11358 = 0.04874 0.02271 0.00874 -0.02380 AFIX 137 H10A 2 0.794902 0.008970 0.523205 11.00000 -1.50000 H10B 2 0.846120 -0.055690 0.589526 11.00000 -1.50000 H10C 2 0.699922 -0.057194 0.530707 11.00000 -1.50000 AFIX 0 C8 1 0.363259 0.175316 0.244298 11.00000 0.07333 0.15257 = 0.11430 -0.05642 0.01027 0.03450 AFIX 137 H8A 2 0.280477 0.148817 0.258449 11.00000 -1.50000 H8B 2 0.341656 0.223980 0.247147 11.00000 -1.50000 H8C 2 0.433973 0.164624 0.297370 11.00000 -1.50000 AFIX 0 C7 1 0.328985 0.177371 0.044800 11.00000 0.08566 0.06162 = 0.12325 -0.00143 -0.03863 0.01185 AFIX 137 H7A 2 0.373968 0.162078 -0.019450 11.00000 -1.50000 H7B 2 0.318197 0.226941 0.042876 11.00000 -1.50000 H7C 2 0.238644 0.155887 0.049479 11.00000 -1.50000 AFIX 0 C9 1 0.533601 0.124688 0.129004 11.00000 0.05616 0.03884 = 0.05148 -0.00611 0.00583 0.00020 AFIX 43 H9 2 0.563134 0.113714 0.060208 11.00000 -1.20000 AFIX 0 O5 4 0.495400 0.371841 0.078365 11.00000 0.14412 0.56782 = 0.36732 0.14351 0.00687 0.06413 N4 3 0.575760 0.398537 0.217164 11.00000 0.11276 0.11588 = 0.12711 -0.05119 -0.02167 0.04867 C13 1 0.599800 0.449533 0.295875 11.00000 0.12147 0.16722 = 0.20127 -0.08826 0.01852 -0.03016 AFIX 137 H13A 2 0.532314 0.444722 0.351718 11.00000 -1.50000 H13B 2 0.591236 0.494759 0.263935 11.00000 -1.50000 H13C 2 0.692296 0.444007 0.325822 11.00000 -1.50000 AFIX 0 C14 1 0.675704 0.354851 0.190254 11.00000 0.50220 0.35513 = 0.17500 -0.00402 0.04239 0.32708 AFIX 137 H14A 2 0.760575 0.380147 0.178160 11.00000 -1.50000 H14B 2 0.648507 0.330674 0.125778 11.00000 -1.50000 H14C 2 0.690730 0.321956 0.247250 11.00000 -1.50000 AFIX 0 C15 1 0.387990 0.357443 0.212455 11.00000 0.35718 0.35768 = 0.31599 0.12830 0.05499 0.23828 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM AA26_a.res in P2(1)/c REM R1 = 0.0328 for 2786 Fo > 4sig(Fo) and 0.0431 for all 3304 data REM 256 parameters refined using 0 restraints END WGHT 0.0340 3.6086 REM Highest difference peak 0.574, deepest hole -0.507, 1-sigma level 0.061 Q1 1 0.5097 -0.1501 0.4580 11.00000 0.05 0.57 Q2 1 0.4966 -0.0887 0.3759 11.00000 0.05 0.48 Q3 1 0.6662 -0.1704 0.3001 11.00000 0.05 0.48 Q4 1 0.5831 -0.1204 0.2484 11.00000 0.05 0.48 Q5 1 0.5862 -0.1641 0.3792 11.00000 0.05 0.37 Q6 1 0.6682 -0.0314 0.4882 11.00000 0.05 0.23 Q7 1 0.3995 0.2083 -0.0005 11.00000 0.05 0.22 Q8 1 0.4354 0.2297 0.2276 11.00000 0.05 0.22 Q9 1 0.4781 -0.0862 0.4828 11.00000 0.05 0.21 Q10 1 0.4883 0.1820 0.1023 11.00000 0.05 0.21 Q11 1 0.4040 -0.1532 0.3577 11.00000 0.05 0.21 Q12 1 0.3724 -0.1664 0.2416 11.00000 0.05 0.21 Q13 1 0.4212 0.1614 0.0792 11.00000 0.05 0.20 Q14 1 0.7005 0.1073 0.2255 11.00000 0.05 0.20 Q15 1 0.5575 -0.0576 0.3054 11.00000 0.05 0.19 Q16 1 0.8996 -0.1054 0.5202 11.00000 0.05 0.19 Q17 1 0.5229 -0.0238 0.2249 11.00000 0.05 0.17 Q18 1 0.3947 -0.1106 0.1591 11.00000 0.05 0.17 Q19 1 0.5489 -0.0300 0.3486 11.00000 0.05 0.17 Q20 1 0.4141 0.2062 0.1792 11.00000 0.05 0.16 Q21 1 0.8039 0.2231 -0.0926 11.00000 0.05 0.16 Q22 1 0.4095 -0.0817 0.2924 11.00000 0.05 0.16 Q23 1 0.3580 0.1631 0.1576 11.00000 0.05 0.16 Q24 1 0.7827 0.1840 0.0781 11.00000 0.05 0.16 Q25 1 0.8040 0.1792 0.3231 11.00000 0.05 0.16 Q26 1 0.9500 0.2272 -0.0983 11.00000 0.05 0.16 Q27 1 0.4392 0.1330 0.1522 11.00000 0.05 0.16 Q28 1 0.4289 0.1291 0.3176 11.00000 0.05 0.16 Q29 1 0.5522 -0.0382 0.4312 11.00000 0.05 0.16 Q30 1 0.2493 -0.1136 0.4000 11.00000 0.05 0.16 Q31 1 0.8820 0.1845 -0.0537 11.00000 0.05 0.16 Q32 1 0.6706 0.0175 0.5197 11.00000 0.05 0.15 Q33 1 0.4754 -0.1643 0.2657 11.00000 0.05 0.15 Q34 1 0.7995 0.0409 -0.0749 11.00000 0.05 0.15 Q35 1 0.7429 0.1225 0.1981 11.00000 0.05 0.15 Q36 1 0.8321 -0.0398 0.5145 11.00000 0.05 0.15 Q37 1 0.4432 -0.0242 0.3032 11.00000 0.05 0.15 Q38 1 0.6189 -0.0043 0.0133 11.00000 0.05 0.15 Q39 1 0.7955 0.0268 0.1211 11.00000 0.05 0.15 Q40 1 0.3090 -0.0613 0.2458 11.00000 0.05 0.15 Q41 1 0.4841 0.0191 0.3915 11.00000 0.05 0.15 Q42 1 0.3466 0.2314 0.1553 11.00000 0.05 0.15 Q43 1 0.7512 -0.0582 0.4473 11.00000 0.05 0.14 Q44 1 0.7426 0.0331 0.3780 11.00000 0.05 0.14 Q45 1 0.7157 -0.0603 0.0770 11.00000 0.05 0.14 Q46 1 0.8591 0.0128 0.0087 11.00000 0.05 0.14 Q47 1 0.6670 0.0870 0.1580 11.00000 0.05 0.14 Q48 1 0.7489 -0.0699 0.0620 11.00000 0.05 0.13 Q49 1 0.4945 0.0070 0.3327 11.00000 0.05 0.13 Q50 1 0.7280 -0.1266 0.2169 11.00000 0.05 0.13 Q51 1 0.8813 -0.0287 0.0521 11.00000 0.05 0.13 Q52 1 0.6627 -0.0685 -0.0091 11.00000 0.05 0.13 Q53 1 0.5494 0.0194 0.2997 11.00000 0.05 0.13 Q54 1 0.6880 -0.0547 0.0911 11.00000 0.05 0.13 Q55 1 0.8250 -0.0535 0.0956 11.00000 0.05 0.13 Q56 1 0.8564 0.2393 -0.0603 11.00000 0.05 0.13 Q57 1 0.3632 -0.0788 0.4448 11.00000 0.05 0.13 Q58 1 0.6637 0.1020 0.0048 11.00000 0.05 0.13 Q59 1 1.1590 0.1550 -0.1685 11.00000 0.05 0.13 Q60 1 0.8982 0.0946 -0.0630 11.00000 0.05 0.13 Q61 1 0.6057 0.1582 -0.0125 11.00000 0.05 0.13 Q62 1 0.7778 0.0498 0.0349 11.00000 0.05 0.13 Q63 1 0.9410 0.0522 -0.0431 11.00000 0.05 0.13 Q64 1 0.8933 0.2081 -0.1332 11.00000 0.05 0.13 Q65 1 0.6730 0.2399 -0.0421 11.00000 0.05 0.13 Q66 1 0.7814 -0.1634 0.4903 11.00000 0.05 0.13 Q67 1 0.7122 -0.0814 0.5326 11.00000 0.05 0.12 Q68 1 0.5776 0.2056 -0.0577 11.00000 0.05 0.12 ; _shelx_res_checksum 62757 _shelx_hkl_file ; -1 0 0 6126.39 170.58 -1 0 0 6245.78 164.18 1 0 0 6257.47 165.18 1 0 0 6211.58 164.68 -2 0 0 0.80 2.90 -2 0 0 2.70 2.20 -2 0 0 1.10 1.80 -2 0 0 -0.50 3.30 -2 0 0 3.40 6.10 -2 0 0 -0.10 1.60 -2 0 0 -1.50 4.30 2 0 0 -0.20 1.90 2 0 0 0.30 2.00 2 0 0 3.90 2.00 2 0 0 -0.80 3.50 2 0 0 7.40 6.60 2 0 0 -0.70 4.30 2 0 0 1.00 1.90 -3 0 0 1389.76 48.30 -3 0 0 1443.16 46.30 -3 0 0 1415.06 56.49 -3 0 0 1510.75 51.49 -3 0 0 1482.05 71.39 -3 0 0 1455.55 66.69 -3 0 0 1413.76 47.40 -3 0 0 1398.86 45.30 3 0 0 1375.26 47.90 3 0 0 1303.07 63.89 3 0 0 1411.96 44.90 3 0 0 1378.56 65.59 3 0 0 1361.56 46.10 3 0 0 1385.06 47.60 -4 0 0 63.19 9.20 -4 0 0 66.89 11.50 -4 0 0 66.49 13.70 -4 0 0 72.99 9.20 -4 0 0 73.69 21.30 -4 0 0 77.19 9.20 -4 0 0 56.89 10.50 -4 0 0 68.79 20.10 4 0 0 44.80 15.80 4 0 0 66.39 10.00 4 0 0 60.29 9.60 4 0 0 67.69 9.70 4 0 0 78.59 19.90 4 0 0 62.49 19.70 4 0 0 56.09 8.20 -5 0 0 3546.55 146.59 -5 0 0 3511.05 109.99 -5 0 0 3477.15 116.49 -5 0 0 3435.26 106.69 -5 0 0 3721.03 121.79 -5 0 0 3627.64 112.39 -5 0 0 3523.85 106.29 5 0 0 3485.75 104.79 5 0 0 3452.45 141.19 5 0 0 3431.46 110.69 5 0 0 3362.96 107.19 -6 0 0 224.78 17.70 -6 0 0 221.28 35.80 -6 0 0 230.78 22.10 -6 0 0 234.38 18.80 -6 0 0 221.98 23.40 -6 0 0 248.88 23.70 6 0 0 203.28 37.60 6 0 0 175.48 18.50 6 0 0 209.68 17.60 6 0 0 164.58 37.50 6 0 0 227.78 16.80 6 0 0 223.18 29.10 -7 0 0 22.80 11.40 -7 0 0 39.20 22.40 -7 0 0 10.40 7.80 -7 0 0 24.80 10.60 -7 0 0 20.00 8.40 7 0 0 -5.30 19.10 7 0 0 18.90 17.20 7 0 0 20.80 15.40 7 0 0 30.30 8.00 7 0 0 17.80 10.40 -8 0 0 42.00 13.60 -8 0 0 2.10 7.60 -8 0 0 40.60 23.60 -8 0 0 4.60 10.00 8 0 0 28.20 19.00 8 0 0 22.30 12.60 8 0 0 9.40 19.60 8 0 0 19.30 7.40 -9 0 0 -9.10 10.20 -9 0 0 -5.80 17.20 -9 0 0 3.80 9.90 -9 0 0 15.20 12.80 9 0 0 1.40 7.50 9 0 0 33.40 22.50 9 0 0 -28.50 16.00 9 0 0 0.60 11.70 -10 0 0 -2.20 9.60 -10 0 0 -6.10 20.70 -10 0 0 -6.80 11.00 -10 0 0 -3.60 10.90 10 0 0 15.90 25.00 10 0 0 14.30 8.70 10 0 0 9.40 12.40 10 0 0 -31.30 17.50 10 -1 0 -1.10 12.20 10 -1 0 5.70 28.40 10 -1 0 -15.40 6.30 10 -1 0 -2.20 18.00 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11.00 2 4 0 269.67 15.50 2 4 0 277.57 26.00 2 4 0 283.87 12.40 2 4 0 268.27 15.20 2 4 0 277.47 15.50 2 4 0 261.97 16.40 -3 -4 0 1126.89 40.30 -3 -4 0 1098.59 41.00 -3 -4 0 1117.89 41.40 -3 -4 0 1096.79 37.70 -3 -4 0 1231.28 82.79 -3 -4 0 1102.09 43.00 -3 -4 0 1087.99 61.59 3 4 0 1108.39 73.79 3 4 0 1130.79 63.99 3 4 0 1133.39 38.70 3 4 0 1137.79 42.40 3 4 0 1097.09 40.90 3 4 0 1145.69 44.30 3 4 0 1113.59 42.00 -4 -4 0 2567.74 82.69 -4 -4 0 2649.33 116.59 -4 -4 0 2506.55 79.59 -4 -4 0 2599.64 80.99 -4 -4 0 2759.12 141.99 -4 -4 0 2587.44 85.19 4 4 0 2689.03 85.19 4 4 0 2441.26 83.39 4 4 0 2600.54 82.39 4 4 0 2503.85 85.69 4 4 0 2550.94 128.69 4 4 0 2456.85 80.39 4 4 0 2581.24 118.29 -5 -4 0 127.29 8.20 -5 -4 0 125.69 14.00 -5 -4 0 148.39 16.80 -5 -4 0 117.89 27.80 -5 -4 0 114.59 12.60 -5 -4 0 139.49 8.30 5 4 0 117.09 13.50 5 4 0 147.79 15.30 5 4 0 100.39 14.20 5 4 0 116.29 33.70 -6 -4 0 42.80 6.40 -6 -4 0 45.20 10.80 -6 -4 0 18.00 8.60 -6 -4 0 25.70 18.20 -6 -4 0 40.20 6.90 -6 -4 0 20.50 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20.90 12.00 8 -5 0 4.90 19.70 8 -5 0 5.20 7.80 -8 5 0 18.80 17.40 -8 5 0 -5.70 9.70 7 -5 0 63.19 10.40 7 -5 0 93.79 29.80 7 -5 0 86.39 13.70 7 -5 0 32.10 11.70 7 -5 0 64.79 16.00 -7 5 0 88.79 16.90 -7 5 0 68.69 25.80 -7 5 0 98.49 24.20 6 -5 0 123.19 14.10 6 -5 0 125.99 12.10 6 -5 0 158.88 33.60 6 -5 0 131.39 15.00 6 -5 0 138.79 20.50 -6 5 0 175.18 31.20 -6 5 0 126.59 18.90 -6 5 0 134.39 30.10 5 -5 0 54.79 10.30 5 -5 0 81.79 22.90 5 -5 0 79.59 23.50 5 -5 0 66.29 8.30 5 -5 0 62.19 10.10 5 -5 0 51.59 12.00 -5 5 0 64.59 13.00 -5 5 0 79.99 22.20 -5 5 0 91.99 23.30 -5 5 0 68.39 10.90 4 -5 0 432.76 22.20 4 -5 0 425.76 19.40 4 -5 0 435.16 39.70 4 -5 0 433.56 26.30 4 -5 0 495.95 38.30 4 -5 0 443.96 23.30 4 -5 0 426.86 49.70 -4 5 0 468.05 36.40 -4 5 0 456.25 25.30 -4 5 0 470.45 41.70 -4 5 0 423.66 22.40 -4 5 0 458.45 27.70 -4 5 0 402.86 25.10 3 -5 0 161.68 18.40 3 -5 0 162.08 11.80 3 -5 0 168.08 14.90 3 -5 0 148.99 29.40 3 -5 0 134.39 11.90 3 -5 0 182.08 23.60 -3 5 0 180.88 15.10 -3 5 0 215.58 26.30 -3 5 0 180.88 12.40 -3 5 0 159.38 21.50 -3 5 0 122.39 13.00 -3 5 0 162.78 17.60 2 -5 0 1476.75 53.49 2 -5 0 1504.65 51.79 2 -5 0 1548.15 49.60 2 -5 0 1415.56 75.89 2 -5 0 1565.04 56.79 2 -5 0 1643.84 75.29 2 -5 0 1542.85 51.59 -2 5 0 1649.54 51.79 -2 5 0 1640.44 50.89 -2 5 0 1512.35 51.89 -2 5 0 1682.83 70.39 -2 5 0 1751.52 75.49 -2 5 0 1552.74 61.29 -2 5 0 1507.45 53.59 -2 5 0 1560.34 53.19 1 -5 0 9.80 8.80 1 -5 0 27.60 5.30 1 -5 0 25.60 5.30 1 -5 0 24.90 11.40 1 -5 0 36.30 8.80 1 -5 0 29.00 6.50 1 -5 0 37.60 5.70 -1 5 0 29.40 10.80 -1 5 0 26.20 7.70 -1 5 0 29.70 6.10 -1 5 0 27.00 5.10 -1 5 0 31.50 12.40 -1 5 0 20.60 5.30 -1 5 0 28.20 5.60 0 -5 0 1.10 3.70 0 -5 0 0.80 1.80 0 -5 0 11.30 7.40 0 -5 0 2.50 6.20 0 -5 0 4.40 3.80 0 -5 0 2.90 2.80 0 -5 0 3.90 4.30 0 5 0 3.50 3.50 0 5 0 2.20 3.20 0 5 0 5.70 8.00 0 5 0 0.20 4.80 0 5 0 2.00 3.10 0 5 0 0.70 2.40 0 5 0 2.20 2.60 0 5 0 2.40 1.60 -1 -5 0 34.90 7.10 -1 -5 0 16.70 5.40 -1 -5 0 22.90 6.00 -1 -5 0 42.30 19.50 -1 -5 0 20.20 8.30 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67.09 8 -6 0 689.03 44.60 8 -6 0 665.33 36.60 8 -6 0 589.64 34.80 -8 6 0 669.53 67.99 -8 6 0 620.24 44.30 -8 6 0 688.33 57.99 7 -6 0 60.99 13.50 7 -6 0 104.89 31.90 7 -6 0 64.59 11.80 7 -6 0 64.89 10.70 7 -6 0 52.19 14.80 -7 6 0 50.29 15.70 -7 6 0 93.19 28.10 -7 6 0 58.89 20.30 6 -6 0 89.49 10.30 6 -6 0 83.59 13.10 6 -6 0 51.69 13.10 6 -6 0 71.99 25.30 6 -6 0 94.09 13.80 -6 6 0 93.19 17.10 -6 6 0 104.29 28.40 -6 6 0 101.09 25.70 5 -6 0 20.70 9.50 5 -6 0 24.30 17.40 5 -6 0 26.80 7.90 5 -6 0 43.40 19.20 5 -6 0 29.60 6.30 5 -6 0 32.80 8.20 -5 6 0 32.70 10.60 -5 6 0 38.00 15.10 -5 6 0 15.60 12.90 4 -6 0 350.76 33.20 4 -6 0 351.86 17.70 4 -6 0 385.56 24.80 4 -6 0 352.86 21.50 4 -6 0 330.77 36.20 4 -6 0 384.96 20.40 -4 6 0 406.46 26.10 -4 6 0 378.16 31.20 -4 6 0 398.76 22.00 -4 6 0 309.77 19.90 -4 6 0 434.16 33.50 -4 6 0 368.96 38.00 3 -6 0 849.02 38.20 3 -6 0 910.01 46.00 3 -6 0 866.11 32.90 3 -6 0 843.12 35.30 3 -6 0 821.92 35.80 3 -6 0 874.31 56.49 3 -6 0 788.62 62.39 -3 6 0 803.12 33.90 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8.40 -1 -6 0 57.39 8.90 -1 -6 0 46.50 8.50 -1 -6 0 51.89 24.30 -1 -6 0 62.09 16.20 -1 -6 0 59.59 12.20 1 6 0 45.60 22.80 1 6 0 74.39 9.10 1 6 0 69.49 10.20 1 6 0 90.09 11.20 1 6 0 63.09 13.50 1 6 0 80.09 19.30 -2 -6 0 21.10 2.90 -2 -6 0 13.60 6.10 -2 -6 0 20.50 6.70 -2 -6 0 23.10 6.20 -2 -6 0 17.10 9.60 -2 -6 0 17.60 5.80 -2 -6 0 9.30 15.90 2 6 0 24.50 6.20 2 6 0 23.40 11.50 2 6 0 16.20 6.10 2 6 0 28.70 12.30 2 6 0 22.70 3.80 2 6 0 16.30 6.00 2 6 0 23.60 15.90 2 6 0 24.50 5.80 -3 -6 0 908.21 36.60 -3 -6 0 805.02 32.80 -3 -6 0 862.71 56.29 -3 -6 0 802.62 77.89 -3 -6 0 849.41 29.20 -3 -6 0 860.91 38.30 -3 -6 0 857.91 36.30 3 6 0 746.53 70.79 3 6 0 846.32 39.40 3 6 0 851.51 58.09 3 6 0 845.12 30.70 3 6 0 885.21 28.30 3 6 0 910.51 37.70 3 6 0 921.61 38.00 3 6 0 914.41 38.50 -4 -6 0 369.56 40.70 -4 -6 0 403.46 26.00 -4 -6 0 390.06 19.30 -4 -6 0 400.76 22.80 -4 -6 0 429.96 24.40 4 6 0 395.66 24.40 4 6 0 364.36 20.00 4 6 0 418.36 51.09 4 6 0 366.16 23.20 -5 -6 0 26.50 9.60 -5 -6 0 32.40 7.40 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8 -2 -9.70 7.20 -2 8 -2 10.80 9.30 2 -8 2 -0.20 4.40 2 -8 2 0.70 12.40 2 -8 2 -8.90 4.20 2 -8 2 -4.10 10.60 2 -8 2 11.40 4.40 2 -8 2 1.50 4.80 -3 8 -2 151.78 16.30 -3 8 -2 158.78 38.90 -3 8 -2 138.49 15.30 -3 8 -2 180.28 22.70 -3 8 -2 163.38 11.20 3 -8 2 150.38 15.50 3 -8 2 153.48 15.60 3 -8 2 92.29 24.10 3 -8 2 159.98 32.50 3 -8 2 138.59 8.60 -4 8 -2 947.91 52.99 -4 8 -2 944.41 78.39 -4 8 -2 935.61 45.00 4 -8 2 902.01 42.60 4 -8 2 905.81 42.60 4 -8 2 833.02 67.39 -5 8 -2 1033.30 52.19 -5 8 -2 1153.28 65.09 -5 8 -2 1202.58 91.09 5 -8 2 1184.58 51.49 5 -8 2 1161.28 50.99 5 -8 2 1029.80 77.79 -6 8 -2 49.50 26.60 -6 8 -2 39.00 17.10 -6 8 -2 49.20 13.30 6 -8 2 29.40 22.90 6 -8 2 27.10 9.90 6 -8 2 -12.80 26.60 6 -8 2 40.20 11.80 -7 8 -2 75.99 28.50 -7 8 -2 87.79 26.20 -7 8 -2 81.69 18.40 7 -8 2 56.99 14.40 7 -8 2 34.40 20.10 7 -8 2 82.59 17.50 -8 8 -2 20.50 19.00 -8 8 -2 4.70 16.40 -8 8 -2 1.50 12.10 8 -8 2 12.40 22.80 8 -8 2 15.70 10.90 8 -8 2 -2.70 9.80 -9 8 -2 89.89 33.50 -9 8 -2 46.50 28.70 -9 8 -2 50.09 18.30 9 -8 2 46.50 15.70 9 -8 2 10.20 13.80 9 -8 2 35.90 24.30 9 7 -2 32.70 30.60 9 7 -2 68.59 13.40 9 7 -2 85.79 20.70 -9 -7 2 83.69 37.00 -9 -7 2 53.69 17.00 -9 -7 2 61.99 14.00 8 7 -2 -8.70 8.10 8 7 -2 10.10 29.40 8 7 -2 -6.70 6.20 -8 -7 2 9.70 26.00 -8 -7 2 -10.90 10.20 -8 -7 2 -7.50 5.40 7 7 -2 46.60 29.60 7 7 -2 17.00 8.60 7 7 -2 7.00 9.20 -7 -7 2 12.40 7.80 -7 -7 2 15.50 10.80 -7 -7 2 0.60 5.00 -7 -7 2 41.60 27.30 6 7 -2 7.20 7.90 6 7 -2 1.30 7.00 6 7 -2 4.50 20.80 -6 -7 2 2.20 6.20 -6 -7 2 -0.30 4.60 -6 -7 2 6.50 8.60 -6 -7 2 3.40 17.20 5 7 -2 237.38 19.80 5 7 -2 226.88 49.99 5 7 -2 247.28 23.10 5 7 -2 248.28 19.20 -5 -7 2 238.98 41.60 -5 -7 2 250.77 23.90 -5 -7 2 253.37 17.40 -5 -7 2 274.47 19.20 4 7 -2 47.10 9.70 4 7 -2 81.29 32.40 4 7 -2 34.90 7.40 4 7 -2 25.90 8.50 -4 -7 2 36.90 20.90 -4 -7 2 30.10 7.80 -4 -7 2 35.20 10.40 -4 -7 2 38.20 7.30 -4 -7 2 33.40 9.10 3 7 -2 2152.08 74.79 3 7 -2 2063.39 67.69 3 7 -2 2020.20 75.89 3 7 -2 2044.80 65.09 3 7 -2 2026.00 102.89 3 7 -2 2105.69 70.49 3 7 -2 2169.48 136.19 -3 -7 2 2032.50 72.19 -3 -7 2 2019.80 63.79 -3 -7 2 2072.39 109.89 -3 -7 2 2079.49 75.79 -3 -7 2 2224.58 73.59 2 7 -2 690.43 77.19 2 7 -2 790.72 36.40 2 7 -2 706.43 29.90 2 7 -2 739.93 52.39 2 7 -2 744.33 26.70 2 7 -2 706.93 34.20 2 7 -2 801.32 35.10 2 7 -2 615.44 44.60 2 7 -2 594.64 31.80 2 7 -2 774.22 55.99 2 7 -2 748.03 35.80 -2 -7 2 706.33 35.30 -2 -7 2 682.03 55.79 -2 -7 2 746.33 80.99 -2 -7 2 742.33 35.20 -2 -7 2 719.33 26.80 1 7 -2 343.97 19.20 1 7 -2 283.17 33.80 1 7 -2 351.46 15.80 1 7 -2 366.36 21.60 1 7 -2 342.07 32.20 1 7 -2 364.96 23.70 1 7 -2 364.76 21.50 1 7 -2 361.06 66.89 1 7 -2 352.56 19.20 1 7 -2 347.27 25.00 1 7 -2 325.57 34.30 -1 -7 2 335.07 35.80 -1 -7 2 367.16 16.10 -1 -7 2 352.66 20.90 -1 -7 2 356.16 24.30 -1 -7 2 347.27 20.70 -1 -7 2 223.48 35.70 -1 -7 2 373.86 38.60 0 7 -2 57.69 9.10 0 7 -2 58.09 9.40 0 7 -2 68.89 17.00 0 7 -2 52.39 13.20 0 7 -2 49.40 6.20 0 7 -2 66.09 8.40 0 7 -2 76.69 14.00 0 7 -2 91.69 24.60 0 7 -2 71.39 19.10 0 7 -2 69.69 10.60 0 -7 2 56.09 17.60 0 -7 2 44.40 19.10 0 -7 2 79.49 11.00 0 -7 2 51.69 9.00 0 -7 2 44.20 7.70 0 -7 2 54.69 17.80 -1 7 -2 510.75 41.50 -1 7 -2 539.35 36.40 -1 7 -2 505.15 34.60 -1 7 -2 510.15 22.30 -1 7 -2 529.25 25.40 -1 7 -2 520.95 25.50 -1 7 -2 515.15 22.40 -1 7 -2 466.55 48.80 -1 7 -2 480.05 37.20 -1 7 -2 554.24 26.50 1 -7 2 481.95 21.90 1 -7 2 434.16 48.40 1 -7 2 504.75 45.50 1 -7 2 503.95 25.60 1 -7 2 555.04 26.80 1 -7 2 511.45 26.40 -2 7 -2 748.93 47.40 -2 7 -2 826.22 35.00 -2 7 -2 780.02 28.10 -2 7 -2 767.72 47.00 -2 7 -2 842.82 69.89 -2 7 -2 798.12 34.70 -2 7 -2 673.73 49.30 -2 7 -2 838.82 36.00 -2 7 -2 835.22 53.19 -2 7 -2 806.22 49.90 2 -7 2 597.24 63.49 2 -7 2 781.82 34.70 2 -7 2 725.83 34.50 2 -7 2 786.02 27.30 2 -7 2 804.02 58.79 2 -7 2 771.92 36.20 -3 7 -2 34.10 14.00 -3 7 -2 18.90 6.80 -3 7 -2 25.20 17.90 -3 7 -2 18.60 8.20 3 -7 2 19.40 7.40 3 -7 2 24.80 8.40 3 -7 2 13.90 15.10 3 -7 2 19.80 7.00 3 -7 2 5.40 12.80 -4 7 -2 27.50 8.60 -4 7 -2 22.10 8.40 -4 7 -2 2.20 17.30 -4 7 -2 25.10 12.10 4 -7 2 35.40 17.80 4 -7 2 40.30 9.80 4 -7 2 1.10 22.20 4 -7 2 29.10 8.50 -5 7 -2 59.29 26.20 -5 7 -2 46.30 16.70 -5 7 -2 39.50 12.00 5 -7 2 37.10 21.10 5 -7 2 39.70 10.90 5 -7 2 21.20 27.30 5 -7 2 34.80 9.90 -6 7 -2 35.40 18.70 -6 7 -2 16.00 10.60 -6 7 -2 18.60 21.60 6 -7 2 20.70 10.10 6 -7 2 51.19 22.50 6 -7 2 39.20 11.30 -7 7 -2 1.50 9.70 -7 7 -2 -4.60 17.40 -7 7 -2 2.70 13.80 7 -7 2 -4.20 8.30 7 -7 2 10.40 8.80 7 -7 2 -1.30 17.10 -8 7 -2 42.50 25.30 -8 7 -2 56.29 25.50 -8 7 -2 27.30 15.40 8 -7 2 46.20 14.60 8 -7 2 67.99 14.30 8 -7 2 41.90 27.20 -9 7 -2 -3.50 12.20 -9 7 -2 16.70 20.60 -9 7 -2 8.70 22.20 9 -7 2 -4.10 10.00 9 -7 2 61.19 29.10 9 -7 2 31.90 14.80 10 6 -2 -18.80 26.90 10 6 -2 -38.10 25.10 10 6 -2 4.50 15.00 10 6 -2 9.00 8.20 -10 -6 2 -5.80 8.20 -10 -6 2 11.00 12.70 -10 -6 2 -38.30 29.80 9 6 -2 79.09 13.50 9 6 -2 67.99 19.20 9 6 -2 82.59 32.20 9 6 -2 12.90 28.10 -9 -6 2 86.69 18.10 -9 -6 2 67.89 33.90 -9 -6 2 34.50 15.50 8 6 -2 12.90 8.10 8 6 -2 -12.00 18.80 8 6 -2 1.20 9.10 -8 -6 2 0.30 9.50 -8 -6 2 -9.50 19.40 -8 -6 2 15.70 10.20 -8 -6 2 1.90 8.00 7 6 -2 199.98 17.60 7 6 -2 248.38 26.20 7 6 -2 250.37 54.79 -7 -6 2 234.28 54.89 -7 -6 2 198.78 19.10 -7 -6 2 200.38 17.30 -7 -6 2 266.17 27.40 6 6 -2 169.58 44.60 6 6 -2 203.68 17.40 6 6 -2 221.48 22.40 -6 -6 2 164.98 40.70 -6 -6 2 192.08 17.20 -6 -6 2 213.08 16.30 -6 -6 2 235.48 24.20 5 6 -2 86.49 15.00 5 6 -2 57.99 11.30 5 6 -2 89.59 12.40 5 6 -2 111.99 36.00 -5 -6 2 91.99 12.50 -5 -6 2 93.59 15.90 -5 -6 2 83.69 31.90 -5 -6 2 109.69 11.50 4 6 -2 140.09 36.00 4 6 -2 128.09 14.60 4 6 -2 135.59 13.10 4 6 -2 133.59 12.50 -4 -6 2 128.79 12.50 -4 -6 2 128.59 11.40 -4 -6 2 138.79 34.50 -4 -6 2 151.98 15.60 -4 -6 2 135.29 16.80 3 6 -2 14.90 7.90 3 6 -2 16.50 12.40 3 6 -2 5.00 7.40 3 6 -2 18.20 5.10 3 6 -2 19.40 6.20 3 6 -2 21.90 5.40 3 6 -2 16.20 6.80 3 6 -2 13.00 5.90 3 6 -2 27.00 13.90 3 6 -2 32.80 21.60 -3 -6 2 12.40 4.20 -3 -6 2 28.80 7.30 -3 -6 2 21.30 8.20 -3 -6 2 19.00 16.70 -3 -6 2 26.40 22.30 -3 -6 2 24.90 7.30 2 6 -2 5.90 4.00 2 6 -2 1.60 3.30 2 6 -2 1.90 8.20 2 6 -2 0.80 2.40 2 6 -2 4.20 8.70 2 6 -2 3.40 3.10 2 6 -2 7.20 4.00 2 6 -2 3.20 13.90 2 6 -2 8.50 10.40 2 6 -2 8.00 4.50 2 6 -2 3.60 4.80 -2 -6 2 9.70 5.20 -2 -6 2 -0.10 9.00 -2 -6 2 5.80 4.70 -2 -6 2 -0.60 3.90 -2 -6 2 -0.50 4.10 -2 -6 2 -3.40 18.00 -2 -6 2 1.40 2.50 1 6 -2 2172.98 93.39 1 6 -2 1989.90 62.59 1 6 -2 1820.32 124.59 1 6 -2 1948.21 65.79 1 6 -2 2088.19 89.99 1 6 -2 1897.11 71.69 1 6 -2 1747.53 88.69 1 6 -2 2003.00 58.99 1 6 -2 1822.92 68.19 1 6 -2 2015.00 66.39 -1 -6 2 1988.60 90.09 -1 -6 2 2009.60 59.39 -1 -6 2 2077.69 71.29 -1 -6 2 1941.11 65.49 -1 -6 2 1937.21 64.69 -1 -6 2 1852.31 92.59 -1 -6 2 2027.60 71.09 0 6 -2 3005.00 140.09 0 6 -2 3685.63 108.09 0 6 -2 3730.63 121.29 0 6 -2 3590.84 137.49 0 6 -2 3664.23 108.89 0 6 -2 3864.01 107.29 0 6 -2 3781.92 119.09 0 6 -2 3640.34 133.09 0 6 -2 3711.73 107.09 0 6 -2 3661.03 103.39 0 -6 2 3507.35 136.49 0 -6 2 3372.26 106.49 0 -6 2 3692.93 103.19 0 -6 2 3508.05 105.99 0 -6 2 3819.32 120.49 0 -6 2 3767.42 138.69 0 -6 2 3616.54 108.19 -1 6 -2 32.30 10.10 -1 6 -2 40.60 11.20 -1 6 -2 51.39 6.40 -1 6 -2 25.80 13.70 -1 6 -2 46.80 8.00 -1 6 -2 58.89 6.50 -1 6 -2 24.00 15.00 -1 6 -2 52.09 15.80 -1 6 -2 52.39 9.30 -1 6 -2 55.39 8.80 -1 6 -2 45.70 14.20 1 -6 2 21.60 15.80 1 -6 2 42.80 16.40 1 -6 2 38.10 7.50 1 -6 2 36.50 7.50 1 -6 2 55.29 8.90 1 -6 2 56.69 7.40 -2 6 -2 1.00 9.00 -2 6 -2 0.10 10.00 -2 6 -2 -0.40 3.60 -2 6 -2 5.80 3.90 -2 6 -2 -0.20 2.70 -2 6 -2 -1.70 5.10 -2 6 -2 6.20 12.60 -2 6 -2 0.50 4.00 2 -6 2 9.60 10.60 2 -6 2 -0.90 2.00 2 -6 2 -0.20 4.10 2 -6 2 2.60 10.60 2 -6 2 -2.40 3.00 2 -6 2 -3.30 3.10 2 -6 2 2.00 13.70 -3 6 -2 89.19 21.30 -3 6 -2 74.59 28.50 -3 6 -2 75.79 21.40 -3 6 -2 55.29 10.00 -3 6 -2 79.39 25.80 -3 6 -2 39.30 9.60 -3 6 -2 55.29 10.10 3 -6 2 65.89 20.40 3 -6 2 64.69 10.90 3 -6 2 65.79 30.70 3 -6 2 34.80 20.40 3 -6 2 73.99 11.90 3 -6 2 89.89 14.50 -4 6 -2 1932.21 64.79 -4 6 -2 1849.91 68.09 -4 6 -2 1608.54 103.79 -4 6 -2 1917.11 85.29 4 -6 2 1828.32 64.19 4 -6 2 1466.15 98.69 4 -6 2 1625.84 63.19 4 -6 2 1811.32 92.79 -5 6 -2 2242.98 82.49 -5 6 -2 2176.88 124.19 -5 6 -2 2351.06 103.39 5 -6 2 2288.77 78.39 5 -6 2 2069.89 107.29 5 -6 2 1785.92 119.79 5 -6 2 2169.48 77.19 -6 6 -2 160.28 39.20 -6 6 -2 120.59 19.10 -6 6 -2 152.08 32.80 6 -6 2 121.89 18.20 6 -6 2 133.19 18.40 6 -6 2 144.39 32.80 -7 6 -2 9.10 17.70 -7 6 -2 25.90 12.30 -7 6 -2 52.29 21.70 7 -6 2 41.90 11.60 7 -6 2 26.90 11.40 7 -6 2 32.40 21.30 -8 6 -2 29.90 22.10 -8 6 -2 43.80 21.50 -8 6 -2 24.80 13.30 8 -6 2 31.50 14.40 8 -6 2 0.90 16.70 8 -6 2 45.20 12.60 -9 6 -2 98.89 31.90 -9 6 -2 141.39 28.00 -9 6 -2 119.59 39.80 9 -6 2 79.59 27.40 9 -6 2 73.59 19.70 9 -6 2 76.89 17.70 -10 6 -2 181.58 45.90 -10 6 -2 95.79 25.90 -10 6 -2 60.59 30.00 10 -6 2 137.29 21.00 10 -6 2 139.19 25.80 10 -6 2 104.69 36.60 10 5 -2 -7.10 6.90 10 5 -2 -17.50 21.20 10 5 -2 -2.00 14.80 10 5 -2 4.10 23.00 -10 -5 2 42.90 35.20 -10 -5 2 9.90 12.80 -10 -5 2 21.10 10.70 9 5 -2 57.09 24.70 9 5 -2 27.30 27.00 9 5 -2 43.30 10.40 9 5 -2 7.10 12.50 -9 -5 2 24.80 13.00 -9 -5 2 19.20 9.20 -9 -5 2 50.69 33.90 8 5 -2 120.59 22.70 8 5 -2 129.49 35.70 8 5 -2 115.29 40.40 8 5 -2 158.28 15.30 -8 -5 2 114.79 18.20 -8 -5 2 130.79 47.00 -8 -5 2 119.49 21.50 -8 -5 2 127.59 14.10 7 5 -2 103.19 12.70 7 5 -2 115.49 21.00 7 5 -2 69.99 32.30 -7 -5 2 67.89 30.70 -7 -5 2 80.69 11.70 -7 -5 2 98.49 14.70 -7 -5 2 86.99 17.00 6 5 -2 15.00 22.70 6 5 -2 10.10 6.10 6 5 -2 8.80 7.70 -6 -5 2 0.90 7.30 -6 -5 2 4.30 6.10 -6 -5 2 -15.20 12.70 -6 -5 2 -2.30 4.70 5 5 -2 17.50 6.00 5 5 -2 8.60 6.20 5 5 -2 -7.60 15.40 -5 -5 2 12.30 15.40 -5 -5 2 5.20 4.90 -5 -5 2 29.70 9.70 -5 -5 2 7.60 5.00 4 5 -2 239.48 19.60 4 5 -2 271.67 18.10 4 5 -2 210.08 40.90 4 5 -2 236.38 15.60 -4 -5 2 257.27 38.60 -4 -5 2 265.17 16.20 -4 -5 2 262.27 16.30 -4 -5 2 285.67 22.40 3 5 -2 20.80 6.30 3 5 -2 23.30 5.80 3 5 -2 27.40 6.80 3 5 -2 37.50 16.80 3 5 -2 23.80 4.50 3 5 -2 20.80 5.50 3 5 -2 13.40 7.60 3 5 -2 30.40 19.40 3 5 -2 12.40 6.10 -3 -5 2 15.30 6.20 -3 -5 2 15.50 12.70 -3 -5 2 25.90 19.50 -3 -5 2 23.90 5.80 -3 -5 2 13.30 5.80 -3 -5 2 12.40 4.70 -3 -5 2 29.00 5.40 -3 -5 2 23.00 5.30 2 5 -2 37.60 11.70 2 5 -2 44.10 21.50 2 5 -2 64.09 9.80 2 5 -2 49.10 6.00 2 5 -2 61.09 8.90 2 5 -2 61.59 16.00 2 5 -2 59.69 7.70 2 5 -2 54.39 8.90 2 5 -2 56.29 8.60 2 5 -2 52.09 9.40 2 5 -2 74.09 19.80 -2 -5 2 51.59 19.20 -2 -5 2 53.69 8.80 -2 -5 2 60.69 9.70 -2 -5 2 53.09 9.00 -2 -5 2 66.89 19.00 -2 -5 2 51.09 6.10 -2 -5 2 67.39 11.00 1 5 -2 122.59 24.00 1 5 -2 136.09 8.70 1 5 -2 110.79 11.30 1 5 -2 130.99 11.40 1 5 -2 132.49 14.00 1 5 -2 120.69 9.20 1 5 -2 113.69 34.20 1 5 -2 103.39 21.00 1 5 -2 125.69 11.40 1 5 -2 121.09 21.60 -1 -5 2 126.79 9.50 -1 -5 2 119.39 21.70 -1 -5 2 124.59 8.50 -1 -5 2 120.69 13.20 -1 -5 2 131.79 22.40 -1 -5 2 115.99 11.50 -1 -5 2 120.69 12.40 -1 -5 2 104.39 9.80 0 5 -2 222.48 24.10 0 5 -2 184.78 17.80 0 5 -2 202.78 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12.30 50.79 -1 -4 13 -18.10 7.40 -1 -4 13 10.60 10.80 0 4 -13 268.77 22.60 0 4 -13 309.57 38.90 0 4 -13 168.18 74.39 0 4 -13 333.37 28.60 0 4 -13 233.98 43.00 0 4 -13 347.27 41.80 0 -4 13 242.78 29.20 0 -4 13 365.86 65.09 0 -4 13 320.17 27.50 -1 4 -13 634.24 58.29 -1 4 -13 615.14 69.59 -1 4 -13 391.76 112.29 -1 4 -13 653.93 51.59 -1 4 -13 603.04 28.30 1 -4 13 597.04 71.49 1 -4 13 618.84 45.50 1 -4 13 589.34 40.00 1 -4 13 650.83 46.90 -2 4 -13 62.69 54.49 -2 4 -13 121.29 25.10 -2 4 -13 111.89 29.30 2 -4 13 78.99 19.10 2 -4 13 123.89 22.40 2 -4 13 116.29 39.30 2 -4 13 58.89 27.50 3 3 -13 20.30 22.60 3 3 -13 44.80 41.80 3 3 -13 36.60 13.30 -3 -3 13 70.19 18.20 -3 -3 13 32.80 28.40 -3 -3 13 65.39 13.10 2 3 -13 -3.50 16.00 2 3 -13 -1.60 9.90 -2 -3 13 31.30 11.90 -2 -3 13 21.10 10.20 -2 -3 13 1.50 20.70 1 3 -13 -19.50 7.20 1 3 -13 1.50 14.70 1 3 -13 -31.70 33.90 1 3 -13 -23.30 18.40 -1 -3 13 -7.70 8.40 -1 -3 13 -2.30 6.90 -1 -3 13 15.00 22.00 0 3 -13 35.10 47.10 0 3 -13 8.30 9.10 0 3 -13 29.80 17.60 0 3 -13 34.00 19.80 0 -3 13 4.90 23.30 0 -3 13 9.80 9.70 0 -3 13 1.20 9.60 -1 3 -13 24.70 27.70 -1 3 -13 33.00 50.89 -1 3 -13 -7.20 14.60 -1 3 -13 -4.60 16.50 -1 3 -13 20.90 6.60 -1 3 -13 35.70 22.30 1 -3 13 20.10 11.00 1 -3 13 8.40 13.40 1 -3 13 31.70 19.20 1 -3 13 1.40 7.40 -2 3 -13 43.20 21.30 -2 3 -13 8.30 46.20 -2 3 -13 2.80 18.00 2 -3 13 74.69 22.90 2 -3 13 31.60 12.90 2 -3 13 20.50 11.00 2 -3 13 56.99 33.50 -3 3 -13 82.39 22.70 -3 3 -13 98.99 60.79 -3 3 -13 62.09 21.70 3 -3 13 54.39 28.40 3 -3 13 111.39 21.50 3 -3 13 88.49 29.90 3 2 -13 -51.39 40.10 3 2 -13 23.20 23.00 3 2 -13 51.59 16.50 -3 -2 13 49.20 11.20 -3 -2 13 27.00 14.00 -3 -2 13 58.29 27.50 2 2 -13 3.90 15.10 2 2 -13 -0.90 11.50 2 2 -13 138.29 69.69 -2 -2 13 -10.00 15.40 -2 -2 13 37.30 11.40 1 2 -13 16.50 9.70 1 2 -13 -10.30 16.50 1 2 -13 16.90 17.10 1 2 -13 35.10 51.49 -1 -2 13 10.00 9.20 -1 -2 13 -24.00 19.80 -1 -2 13 7.70 7.90 0 2 -13 -24.70 9.70 0 2 -13 26.80 17.90 0 2 -13 10.20 8.20 0 2 -13 -11.70 13.40 0 2 -13 1.00 42.70 0 -2 13 -6.30 8.20 0 -2 13 -29.80 14.80 0 -2 13 1.50 9.20 -1 2 -13 160.98 32.50 -1 2 -13 162.68 31.10 -1 2 -13 251.37 29.70 -1 2 -13 76.19 65.39 -1 2 -13 170.78 12.60 -1 2 -13 214.08 22.30 -1 2 -13 147.29 12.60 1 -2 13 180.58 16.80 1 -2 13 136.89 21.30 1 -2 13 153.28 40.70 1 -2 13 149.09 26.40 -2 2 -13 42.80 19.90 -2 2 -13 25.20 51.99 -2 2 -13 39.60 20.40 2 -2 13 11.50 11.70 2 -2 13 12.50 17.70 2 -2 13 10.70 23.40 2 -2 13 30.40 14.00 -3 2 -13 -15.60 15.10 -3 2 -13 29.40 54.89 -3 2 -13 2.30 14.80 3 -2 13 -0.30 11.80 3 -2 13 -4.80 26.60 3 -2 13 18.90 21.00 3 1 -13 363.26 34.60 3 1 -13 288.87 48.30 -3 -1 13 315.27 32.70 -3 -1 13 386.46 62.79 -3 -1 13 346.97 23.60 2 1 -13 16.90 57.79 2 1 -13 134.79 35.80 2 1 -13 108.09 20.40 -2 -1 13 158.88 41.40 -2 -1 13 151.98 18.80 -2 -1 13 118.49 22.30 1 1 -13 77.39 24.30 1 1 -13 58.69 13.20 1 1 -13 72.79 23.60 1 1 -13 24.30 50.99 -1 -1 13 18.30 24.10 -1 -1 13 77.19 14.60 -1 -1 13 62.99 18.10 0 1 -13 2.10 8.20 0 1 -13 2.40 15.90 0 1 -13 2.40 7.60 0 1 -13 13.80 42.80 0 1 -13 3.60 16.80 0 -1 13 22.30 23.20 0 -1 13 4.90 9.60 0 -1 13 -13.90 8.50 -1 1 -13 44.10 7.40 -1 1 -13 12.40 15.50 -1 1 -13 38.70 6.60 -1 1 -13 28.10 19.60 -1 1 -13 44.80 40.40 1 -1 13 39.20 14.30 1 -1 13 10.30 18.60 1 -1 13 22.20 11.40 -2 1 -13 7.60 16.10 -2 1 -13 19.70 45.40 -2 1 -13 12.60 15.00 2 -1 13 25.10 10.80 2 -1 13 11.30 15.20 2 -1 13 -1.80 23.00 2 -1 13 31.20 13.20 -3 1 -13 83.09 24.20 -3 1 -13 104.89 61.39 -3 1 -13 75.49 25.10 3 -1 13 77.49 32.30 3 -1 13 85.89 22.10 3 0 -13 55.09 51.79 3 0 -13 6.20 18.40 -3 0 13 -5.20 9.80 -3 0 13 1.00 18.90 -3 0 13 -14.90 7.50 2 0 -13 -30.60 46.30 2 0 -13 -6.00 17.70 -2 0 13 9.10 8.50 -2 0 13 -26.10 12.80 1 0 -13 -15.90 7.70 1 0 -13 -19.60 15.20 1 0 -13 15.90 39.40 -1 0 13 6.70 10.30 -1 0 13 20.60 20.90 -1 0 13 13.50 8.90 0 0 -13 0.00 7.40 0 0 -13 -21.40 13.00 0 0 -13 -13.30 37.90 0 0 -13 23.30 18.00 0 0 13 -2.50 9.20 0 0 13 -20.40 16.70 0 0 13 8.70 9.60 -1 0 -13 -13.70 14.20 -1 0 -13 11.50 5.20 -1 0 -13 -9.10 14.90 -1 0 -13 -56.09 33.80 1 0 13 -2.80 8.80 1 0 13 9.50 9.90 1 0 13 29.50 20.00 -2 0 -13 30.70 18.30 -2 0 -13 -19.60 40.80 -2 0 -13 -22.20 12.40 2 0 13 3.20 10.20 2 0 13 2.60 13.90 2 0 13 -8.30 8.00 2 0 13 14.70 16.10 -3 0 -13 2.40 14.60 -3 0 -13 -56.89 43.30 -3 0 -13 -19.40 12.20 3 0 13 9.80 13.70 3 0 13 2.90 20.00 3 -1 -13 264.67 46.00 3 -1 -13 326.17 33.10 3 -1 -13 137.99 72.49 -3 1 13 308.47 55.69 -3 1 13 340.17 24.00 -3 1 13 347.97 33.90 2 -1 -13 30.40 39.70 2 -1 -13 120.19 21.40 2 -1 -13 200.88 41.60 -2 1 13 127.39 35.70 -2 1 13 180.78 28.70 -2 1 13 138.49 19.30 1 -1 -13 49.30 52.59 1 -1 -13 78.99 14.80 1 -1 -13 96.89 25.90 -1 1 13 69.19 19.10 -1 1 13 54.29 26.80 -1 1 13 87.39 16.70 0 -1 -13 -11.30 15.20 0 -1 -13 -2.30 39.40 0 -1 -13 -2.00 15.70 0 -1 -13 -20.00 9.50 0 -1 -13 -2.90 6.80 0 1 13 24.50 22.00 0 1 13 2.10 9.20 0 1 13 2.30 9.80 -1 -1 -13 17.70 16.90 -1 -1 -13 47.80 7.20 -1 -1 -13 78.19 24.80 -1 -1 -13 21.30 36.10 -1 -1 -13 33.30 6.70 1 1 13 17.70 20.60 1 1 13 17.60 11.30 1 1 13 30.50 12.10 -2 -1 -13 -14.90 13.40 -2 -1 -13 0.80 43.90 -2 -1 -13 1.30 14.30 2 1 13 -4.80 19.70 2 1 13 3.40 10.90 2 1 13 12.40 10.50 2 1 13 3.30 10.40 -3 -1 -13 110.69 27.00 -3 -1 -13 71.79 62.09 -3 -1 -13 136.99 28.20 3 1 13 115.79 40.40 3 1 13 96.19 24.50 3 1 13 85.49 21.40 3 -2 -13 33.30 15.60 3 -2 -13 6.40 46.40 3 -2 -13 32.80 21.20 -3 2 13 23.70 10.60 -3 2 13 67.99 27.60 -3 2 13 48.10 16.50 2 -2 -13 -17.10 16.10 2 -2 -13 4.20 10.80 2 -2 -13 53.09 47.20 -2 2 13 -4.40 8.70 -2 2 13 24.10 22.40 -2 2 13 -3.40 7.70 1 -2 -13 25.80 20.60 1 -2 -13 42.40 37.70 1 -2 -13 10.40 9.80 -1 2 13 28.20 24.50 -1 2 13 10.30 9.90 -1 2 13 20.40 9.90 0 -2 -13 84.69 56.49 0 -2 -13 9.00 6.50 0 -2 -13 -6.70 14.00 0 -2 -13 -10.80 14.90 0 2 13 20.10 21.60 0 2 13 -11.40 6.90 0 2 13 -4.60 9.30 -1 -2 -13 89.29 63.69 -1 -2 -13 155.68 11.70 -1 -2 -13 107.99 26.50 -1 -2 -13 157.58 33.30 -1 -2 -13 184.98 13.10 1 2 13 190.98 27.80 1 2 13 69.59 31.30 1 2 13 146.29 23.50 -2 -2 -13 38.40 21.60 -2 -2 -13 -10.80 13.60 2 2 13 37.70 14.40 2 2 13 27.60 13.60 2 2 13 17.70 21.80 -3 -2 -13 10.60 13.60 -3 -2 -13 -8.50 17.00 -3 -2 -13 27.50 44.80 3 2 13 12.60 20.50 3 2 13 -1.70 16.90 3 2 13 -3.60 10.30 3 -3 -13 20.00 23.00 3 -3 -13 3.50 48.90 3 -3 -13 29.50 13.90 -3 3 13 32.40 24.80 -3 3 13 66.09 16.70 -3 3 13 50.49 12.10 2 -3 -13 1.40 10.00 2 -3 -13 25.20 18.40 2 -3 -13 36.90 40.80 -2 3 13 -0.90 16.50 -2 3 13 10.00 11.20 -2 3 13 10.20 10.90 1 -3 -13 8.20 9.40 1 -3 -13 27.60 51.19 1 -3 -13 36.30 20.10 -1 3 13 13.40 10.10 -1 3 13 24.70 16.70 -1 3 13 15.50 10.80 0 -3 -13 -1.90 14.20 0 -3 -13 9.50 17.40 0 -3 -13 30.40 8.10 0 -3 -13 -41.10 40.80 0 3 13 10.30 16.60 0 3 13 10.60 11.00 0 3 13 23.80 11.90 -1 -3 -13 16.50 19.00 -1 -3 -13 0.80 15.10 -1 -3 -13 72.29 59.79 -1 -3 -13 33.50 7.00 1 3 13 18.70 6.70 1 3 13 27.80 21.60 1 3 13 16.30 12.70 1 3 13 10.00 10.40 -2 -3 -13 -16.40 16.80 -2 -3 -13 25.10 20.10 -2 -3 -13 30.20 48.40 2 3 13 29.50 14.50 2 3 13 6.30 22.60 2 3 13 42.30 14.30 -3 -3 -13 33.60 48.00 -3 -3 -13 117.39 27.50 -3 -3 -13 96.09 24.70 3 3 13 72.29 19.80 3 3 13 74.19 20.80 3 3 13 68.99 17.70 3 3 13 49.99 30.20 3 -4 -13 -7.20 13.40 3 -4 -13 19.90 21.50 3 -4 -13 2.00 42.80 -3 4 13 19.00 10.90 -3 4 13 33.60 18.90 -3 4 13 22.50 10.50 2 -4 -13 67.99 51.39 2 -4 -13 82.09 16.70 2 -4 -13 40.20 21.90 -2 4 13 76.09 18.50 -2 4 13 63.89 28.50 -2 4 13 38.90 12.80 1 -4 -13 24.30 42.80 1 -4 -13 29.20 11.40 1 -4 -13 20.00 19.50 -1 4 13 9.90 10.50 -1 4 13 3.80 18.50 -1 4 13 28.70 11.50 0 -4 -13 268.67 40.30 0 -4 -13 255.77 41.20 0 -4 -13 320.27 22.70 0 4 13 306.17 30.40 0 4 13 256.27 51.59 0 4 13 242.08 27.70 -1 -4 -13 386.76 113.19 -1 -4 -13 639.24 55.99 -1 -4 -13 630.64 28.70 -1 -4 -13 631.24 56.39 1 4 13 604.74 67.99 1 4 13 636.94 45.40 1 4 13 573.54 42.50 -2 -4 -13 94.39 27.70 -2 -4 -13 56.19 24.20 2 4 13 90.39 21.40 2 4 13 118.19 23.30 2 4 13 114.59 33.70 2 -5 -13 -30.00 17.40 2 -5 -13 -4.10 10.00 2 -5 -13 27.20 40.80 -2 5 13 -18.00 17.10 -2 5 13 -2.40 9.60 -2 5 13 -6.50 8.90 1 -5 -13 153.38 76.39 1 -5 -13 280.07 25.40 1 -5 -13 232.68 41.40 -1 5 13 246.68 49.60 -1 5 13 282.27 28.70 -1 5 13 293.17 30.60 0 -5 -13 414.16 120.99 0 -5 -13 452.35 51.29 0 -5 -13 510.25 30.40 0 -5 -13 414.46 47.20 0 5 13 530.35 39.50 0 5 13 487.45 38.60 0 5 13 499.45 61.59 -1 -5 -13 6.10 16.40 -1 -5 -13 4.20 19.10 -1 -5 -13 120.29 71.29 -1 -5 -13 21.90 8.50 1 5 13 38.40 13.50 1 5 13 26.80 24.20 1 5 13 24.80 13.90 -2 -5 -13 71.49 24.50 -2 -5 -13 61.99 24.50 -2 -5 -13 41.70 51.59 2 5 13 85.89 19.50 2 5 13 81.39 21.10 2 5 13 75.19 28.90 2 -6 -13 0.30 19.80 2 -6 -13 -4.90 10.60 2 -6 -13 91.39 67.29 -2 6 13 -4.60 18.20 -2 6 13 -18.80 9.00 -2 6 13 -7.50 7.00 1 -6 -13 -17.70 45.30 1 -6 -13 15.40 9.20 1 -6 -13 30.90 20.10 -1 6 13 -9.30 11.40 -1 6 13 -1.90 16.20 -1 6 13 0.30 10.30 0 -6 -13 40.30 22.10 0 -6 -13 66.99 24.80 0 -6 -13 114.19 69.39 0 -6 -13 71.39 12.60 0 6 13 87.59 29.90 0 6 13 86.79 19.60 0 6 13 84.49 18.30 -1 -6 -13 23.10 18.10 -1 -6 -13 -5.10 7.40 -1 -6 -13 -6.10 17.30 -1 -6 -13 110.69 49.80 1 6 13 23.50 12.70 1 6 13 20.50 20.30 1 6 13 24.10 13.60 1 -7 -13 220.68 43.20 -1 7 13 229.28 28.00 -1 7 13 297.37 31.00 -1 7 13 278.17 53.29 0 -7 -13 355.26 100.59 0 -7 -13 502.35 50.79 0 -7 -13 395.06 51.09 0 -7 -13 597.74 33.40 0 7 13 574.44 66.19 0 7 13 544.65 40.70 0 7 13 483.15 40.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 97803 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.81901(5) 0.08065(2) 0.19063(3) 0.03137(14) Uani 1 1 d . . . . . Ni2 Ni 1.000000 0.000000 0.000000 0.03042(17) Uani 1 2 d S . P . . Cl1 Cl 1.06288(9) 0.04937(5) 0.17645(7) 0.0398(2) Uani 1 1 d . . . . . Cl2 Cl 0.76340(10) -0.01097(4) 0.06680(7) 0.0414(2) Uani 1 1 d . . . . . O1 O 0.8318(3) 0.14970(11) 0.06884(18) 0.0390(6) Uani 1 1 d . . . . . O2 O 0.9625(3) 0.09827(11) -0.05847(18) 0.0386(6) Uani 1 1 d . . . . . O4 O 0.7957(3) 0.02120(13) 0.32767(19) 0.0485(7) Uani 1 1 d . . . . . N1 N 0.8586(3) 0.33469(13) -0.2066(2) 0.0344(7) Uani 1 1 d . . . . . O3 O 0.6088(3) 0.10712(13) 0.2054(2) 0.0467(6) Uani 1 1 d . . . . . C12 C 0.8540(5) -0.0348(2) 0.3426(3) 0.0542(11) Uani 1 1 d . . . . . H12 H 0.898957 -0.054783 0.284504 0.065 Uiso 1 1 calc R U . . . C2 C 0.7827(4) 0.26215(17) -0.0628(3) 0.0395(9) Uani 1 1 d . . . . . H2 H 0.721014 0.254810 -0.006920 0.047 Uiso 1 1 calc R U . . . N2 N 0.8580(5) -0.0684(2) 0.4336(3) 0.0728(12) Uani 1 1 d . . . . . C1 C 0.7718(4) 0.32129(18) -0.1252(3) 0.0402(9) Uani 1 1 d . . . . . H1 H 0.701634 0.353157 -0.110232 0.048 Uiso 1 1 calc R U . . . C4 C 0.9774(4) 0.22787(17) -0.1661(3) 0.0386(8) Uani 1 1 d . . . . . H4 H 1.049388 0.197138 -0.181545 0.046 Uiso 1 1 calc R U . . . C5 C 0.9602(4) 0.28842(18) -0.2250(3) 0.0386(9) Uani 1 1 d . . . . . H5 H 1.022284 0.297399 -0.280076 0.046 Uiso 1 1 calc R U . . . C3 C 0.8859(4) 0.21384(16) -0.0840(3) 0.0319(8) Uani 1 1 d . . . . . C6 C 0.8950(4) 0.14745(16) -0.0189(3) 0.0321(8) Uani 1 1 d . . . . . N3 N 0.4142(4) 0.15794(19) 0.1382(3) 0.0626(10) Uani 1 1 d . . . . . C11 C 0.9211(8) -0.1370(3) 0.4447(6) 0.139(3) Uani 1 1 d . . . . . H11A H 0.849165 -0.170859 0.456460 0.209 Uiso 1 1 calc R U . . . H11B H 0.985509 -0.137017 0.504615 0.209 Uiso 1 1 calc R U . . . H11C H 0.970097 -0.148336 0.380255 0.209 Uiso 1 1 calc R U . . . C10 C 0.7946(9) -0.0408(4) 0.5268(4) 0.128(3) Uani 1 1 d . . . . . H10A H 0.794902 0.008970 0.523205 0.192 Uiso 1 1 calc R U . . . H10B H 0.846120 -0.055690 0.589526 0.192 Uiso 1 1 calc R U . . . H10C H 0.699922 -0.057194 0.530707 0.192 Uiso 1 1 calc R U . . . C8 C 0.3633(6) 0.1753(4) 0.2443(5) 0.113(2) Uani 1 1 d . . . . . H8A H 0.280477 0.148817 0.258449 0.170 Uiso 1 1 calc R U . . . H8B H 0.341656 0.223980 0.247147 0.170 Uiso 1 1 calc R U . . . H8C H 0.433973 0.164624 0.297370 0.170 Uiso 1 1 calc R U . . . C7 C 0.3290(6) 0.1774(3) 0.0448(5) 0.0906(18) Uani 1 1 d . . . . . H7A H 0.373968 0.162078 -0.019450 0.136 Uiso 1 1 calc R U . . . H7B H 0.318197 0.226941 0.042876 0.136 Uiso 1 1 calc R U . . . H7C H 0.238644 0.155887 0.049479 0.136 Uiso 1 1 calc R U . . . C9 C 0.5336(4) 0.1247(2) 0.1290(3) 0.0488(10) Uani 1 1 d . . . . . H9 H 0.563134 0.113714 0.060208 0.059 Uiso 1 1 calc R U . . . O5 O 0.4954(9) 0.3718(8) 0.0784(10) 0.360(7) Uani 1 1 d . . . . . N4 N 0.5758(6) 0.3985(3) 0.2172(5) 0.119(2) Uani 1 1 d . . . . . C13 C 0.5998(8) 0.4495(5) 0.2959(7) 0.163(4) Uani 1 1 d . . . . . H13A H 0.532314 0.444722 0.351718 0.245 Uiso 1 1 calc R U . . . H13B H 0.591236 0.494759 0.263935 0.245 Uiso 1 1 calc R U . . . H13C H 0.692296 0.444007 0.325822 0.245 Uiso 1 1 calc R U . . . C14 C 0.6757(17) 0.3549(7) 0.1903(10) 0.344(12) Uani 1 1 d . . . . . H14A H 0.760575 0.380147 0.178160 0.516 Uiso 1 1 calc R U . . . H14B H 0.648507 0.330674 0.125778 0.516 Uiso 1 1 calc R U . . . H14C H 0.690730 0.321956 0.247250 0.516 Uiso 1 1 calc R U . . . C15 C 0.388(2) 0.3574(9) 0.2125(14) 0.343(11) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.0483(3) 0.0207(2) 0.0252(2) -0.00031(17) 0.00562(19) 0.00165(19) Ni2 0.0465(4) 0.0202(3) 0.0247(3) -0.0003(2) 0.0041(3) 0.0041(3) Cl1 0.0500(5) 0.0376(5) 0.0318(5) -0.0061(4) -0.0004(4) 0.0058(4) Cl2 0.0505(5) 0.0328(5) 0.0410(5) -0.0092(4) 0.0075(4) -0.0041(4) O1 0.0620(16) 0.0272(13) 0.0281(13) 0.0059(10) 0.0109(12) 0.0089(11) O2 0.0605(16) 0.0242(12) 0.0313(13) 0.0023(10) 0.0097(11) 0.0078(11) O4 0.0786(19) 0.0318(15) 0.0352(14) 0.0063(11) 0.0084(13) 0.0016(14) N1 0.0499(18) 0.0239(15) 0.0296(15) 0.0018(12) 0.0077(13) 0.0007(13) O3 0.0488(16) 0.0497(16) 0.0416(15) -0.0042(12) 0.0050(13) 0.0056(13) C12 0.074(3) 0.043(3) 0.045(2) 0.008(2) -0.001(2) -0.004(2) C2 0.058(2) 0.0285(19) 0.0322(19) 0.0060(15) 0.0160(17) 0.0045(17) N2 0.104(3) 0.058(2) 0.055(2) 0.028(2) -0.015(2) -0.010(2) C1 0.055(2) 0.0304(19) 0.035(2) 0.0029(16) 0.0130(18) 0.0096(17) C4 0.048(2) 0.0285(19) 0.040(2) 0.0052(16) 0.0092(17) 0.0083(16) C5 0.046(2) 0.035(2) 0.036(2) 0.0072(16) 0.0127(16) 0.0002(17) C3 0.047(2) 0.0223(17) 0.0266(18) 0.0017(14) 0.0016(15) 0.0004(15) C6 0.044(2) 0.0223(18) 0.0303(19) 0.0029(14) -0.0002(16) -0.0008(15) N3 0.050(2) 0.057(2) 0.081(3) -0.013(2) -0.0093(19) 0.0062(18) C11 0.185(8) 0.095(5) 0.137(6) 0.067(5) -0.026(5) 0.035(5) C10 0.222(9) 0.114(5) 0.049(3) 0.023(3) 0.009(4) -0.024(5) C8 0.073(4) 0.153(6) 0.114(5) -0.056(5) 0.010(3) 0.035(4) C7 0.086(4) 0.062(3) 0.123(5) -0.001(3) -0.039(3) 0.012(3) C9 0.056(3) 0.039(2) 0.051(3) -0.0061(19) 0.006(2) 0.000(2) O5 0.144(7) 0.57(2) 0.367(15) 0.144(15) 0.007(8) 0.064(10) N4 0.113(4) 0.116(4) 0.127(5) -0.051(4) -0.022(4) 0.049(4) C13 0.121(6) 0.167(8) 0.201(9) -0.088(7) 0.019(6) -0.030(6) C14 0.50(3) 0.355(19) 0.175(11) -0.004(12) 0.042(13) 0.33(2) C15 0.36(2) 0.36(2) 0.316(19) 0.128(17) 0.055(17) 0.238(19) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Ni1 O4 172.14(10) . . O1 Ni1 O3 88.55(10) . . O4 Ni1 O3 86.92(11) . . O1 Ni1 N1 86.22(10) . 4_566 O4 Ni1 N1 87.02(10) . 4_566 O3 Ni1 N1 85.51(11) . 4_566 O1 Ni1 Cl2 90.97(7) . . O4 Ni1 Cl2 95.58(8) . . O3 Ni1 Cl2 91.83(8) . . N1 Ni1 Cl2 176.18(8) 4_566 . O1 Ni1 Cl1 92.27(7) . . O4 Ni1 Cl1 92.23(8) . . O3 Ni1 Cl1 179.10(8) . . N1 Ni1 Cl1 94.17(8) 4_566 . Cl2 Ni1 Cl1 88.52(3) . . O2 Ni2 O2 180.0 3_755 . O2 Ni2 Cl2 87.53(7) 3_755 . O2 Ni2 Cl2 92.47(7) . . O2 Ni2 Cl2 92.47(7) 3_755 3_755 O2 Ni2 Cl2 87.53(7) . 3_755 Cl2 Ni2 Cl2 180.0 . 3_755 O2 Ni2 Cl1 90.04(7) 3_755 . O2 Ni2 Cl1 89.96(7) . . Cl2 Ni2 Cl1 86.78(3) . . Cl2 Ni2 Cl1 93.22(3) 3_755 . O2 Ni2 Cl1 89.96(7) 3_755 3_755 O2 Ni2 Cl1 90.04(7) . 3_755 Cl2 Ni2 Cl1 93.22(3) . 3_755 Cl2 Ni2 Cl1 86.78(3) 3_755 3_755 Cl1 Ni2 Cl1 180.0 . 3_755 Ni1 Cl1 Ni2 86.50(3) . . Ni1 Cl2 Ni2 87.58(3) . . C6 O1 Ni1 131.6(2) . . C6 O2 Ni2 130.2(2) . . C12 O4 Ni1 123.8(3) . . C5 N1 C1 117.3(3) . . C5 N1 Ni1 122.4(2) . 4_565 C1 N1 Ni1 120.0(2) . 4_565 C9 O3 Ni1 123.5(3) . . O4 C12 N2 125.1(4) . . O4 C12 H12 117.5 . . N2 C12 H12 117.5 . . C1 C2 C3 119.6(3) . . C1 C2 H2 120.2 . . C3 C2 H2 120.2 . . C12 N2 C10 121.1(5) . . C12 N2 C11 122.6(5) . . C10 N2 C11 116.2(5) . . N1 C1 C2 122.7(3) . . N1 C1 H1 118.7 . . C2 C1 H1 118.7 . . C3 C4 C5 119.0(3) . . C3 C4 H4 120.5 . . C5 C4 H4 120.5 . . N1 C5 C4 123.3(3) . . N1 C5 H5 118.3 . . C4 C5 H5 118.3 . . C4 C3 C2 118.1(3) . . C4 C3 C6 121.9(3) . . C2 C3 C6 120.0(3) . . O2 C6 O1 128.7(3) . . O2 C6 C3 117.0(3) . . O1 C6 C3 114.3(3) . . C9 N3 C8 119.6(4) . . C9 N3 C7 122.1(4) . . C8 N3 C7 118.3(4) . . N2 C11 H11A 109.5 . . N2 C11 H11B 109.5 . . H11A C11 H11B 109.5 . . N2 C11 H11C 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . N2 C10 H10A 109.5 . . N2 C10 H10B 109.5 . . H10A C10 H10B 109.5 . . N2 C10 H10C 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . N3 C8 H8A 109.5 . . N3 C8 H8B 109.5 . . H8A C8 H8B 109.5 . . N3 C8 H8C 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . N3 C7 H7A 109.5 . . N3 C7 H7B 109.5 . . H7A C7 H7B 109.5 . . N3 C7 H7C 109.5 . . H7A C7 H7C 109.5 . . H7B C7 H7C 109.5 . . O3 C9 N3 124.3(4) . . O3 C9 H9 117.8 . . N3 C9 H9 117.8 . . C14 N4 C13 120.8(9) . . C14 N4 C15 113.6(10) . . C13 N4 C15 116.3(7) . . N4 C13 H13A 109.5 . . N4 C13 H13B 109.5 . . H13A C13 H13B 109.5 . . N4 C13 H13C 109.5 . . H13A C13 H13C 109.5 . . H13B C13 H13C 109.5 . . N4 C14 H14A 109.5 . . N4 C14 H14B 109.5 . . H14A C14 H14B 109.5 . . N4 C14 H14C 109.5 . . H14A C14 H14C 109.5 . . H14B C14 H14C 109.5 . . N4 C15 O5 59.1(7) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ni1 O1 2.021(2) . Ni1 O4 2.069(2) . Ni1 O3 2.084(3) . Ni1 N1 2.102(3) 4_566 Ni1 Cl2 2.3964(10) . Ni1 Cl1 2.4166(12) . Ni2 O2 2.056(2) 3_755 Ni2 O2 2.056(2) . Ni2 Cl2 2.4307(11) . Ni2 Cl2 2.4307(11) 3_755 Ni2 Cl1 2.4588(10) . Ni2 Cl1 2.4589(10) 3_755 O1 C6 1.258(4) . O2 C6 1.251(4) . O4 C12 1.226(5) . N1 C5 1.340(4) . N1 C1 1.345(4) . O3 C9 1.230(5) . C12 N2 1.305(5) . C12 H12 0.9300 . C2 C1 1.381(5) . C2 C3 1.384(5) . C2 H2 0.9300 . N2 C10 1.420(7) . N2 C11 1.458(7) . C1 H1 0.9300 . C4 C3 1.381(5) . C4 C5 1.385(5) . C4 H4 0.9300 . C5 H5 0.9300 . C3 C6 1.515(4) . N3 C9 1.315(5) . N3 C8 1.454(6) . N3 C7 1.458(6) . C11 H11A 0.9600 . C11 H11B 0.9600 . C11 H11C 0.9600 . C10 H10A 0.9600 . C10 H10B 0.9600 . C10 H10C 0.9600 . C8 H8A 0.9600 . C8 H8B 0.9600 . C8 H8C 0.9600 . C7 H7A 0.9600 . C7 H7B 0.9600 . C7 H7C 0.9600 . C9 H9 0.9300 . O5 C15 1.992(18) . N4 C14 1.320(10) . N4 C13 1.403(8) . N4 C15 1.96(2) . C13 H13A 0.9600 . C13 H13B 0.9600 . C13 H13C 0.9600 . C14 H14A 0.9600 . C14 H14B 0.9600 . C14 H14C 0.9600 .