#------------------------------------------------------------------------------ #$Date: 2025-02-12 01:08:47 +0200 (Wed, 12 Feb 2025) $ #$Revision: 297685 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573882.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_1573882 loop_ _publ_author_name 'Luff, Martin Simon' 'Filipovic, Tin M.' 'Corsei, Celine S.' 'Oppel, Kai' 'Krummenacher, Ivo' 'Bertermann, R\"udiger' 'Finze, Maik' 'Braunschweig, Holger' 'Radius, Udo' _publ_section_title ; Azolium-2-dithiocarboxylates as redox active ligands in nickel chemistry ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC08449G _journal_year 2025 _chemical_formula_moiety 'C39 H63 N5 Ni S2' _chemical_formula_sum 'C39 H63 N5 Ni S2' _chemical_formula_weight 724.77 _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 _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-12-12 deposited with the CCDC. 2025-02-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.8560(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.47860(10) _cell_length_b 13.86640(10) _cell_length_c 19.82980(10) _cell_measurement_reflns_used 51418 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 77.4380 _cell_measurement_theta_min 3.0690 _cell_volume 3966.86(4) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_molecular_graphics 'ShelXLe (Huebschle et all, 2011)' _computing_publication_material 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0432 _diffrn_reflns_av_unetI/netI 0.0210 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 83291 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 72.000 _diffrn_reflns_theta_max 77.715 _diffrn_reflns_theta_min 3.063 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.927 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.535 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.214 _exptl_crystal_description block _exptl_crystal_F_000 1568 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.484 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 440 _refine_ls_number_reflns 8420 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0346 _refine_ls_R_factor_gt 0.0321 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+2.1808P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0818 _refine_ls_wR_factor_ref 0.0833 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7815 _reflns_number_total 8420 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08449g2.cif _cod_data_source_block Compound_2a _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1573882 _shelx_shelxl_version_number 2018/3 _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 MaLu112_ref_a.res in P2(1)/c MaLu112_ref_a.res created by SHELXL-2018/3 at 13:51:08 on 04-Apr-2023 REM Old TITL MaLu112_ref in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.093, Rweak 0.010, Alpha 0.029, Orientation as input REM Formula found by SHELXT: C39 N5 S2 Ni CELL 1.54184 14.4786 13.8664 19.8298 90.000 94.856 90.000 ZERR 4.000 0.0001 0.0001 0.0001 0.000 0.001 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N S NI UNIT 156 252 20 8 4 TEMP -173 SIZE 0.08 0.14 0.18 L.S. 10 BOND $H LIST 4 ACTA 144 FMAP 2 PLAN 20 WGHT 0.038700 2.180800 FVAR 0.36366 NI01 5 0.710613 0.643349 0.563179 11.00000 0.01785 0.01388 = 0.01365 0.00121 0.00093 0.00175 S002 4 0.764240 0.518024 0.621007 11.00000 0.02049 0.01566 = 0.01672 0.00237 0.00292 0.00395 S003 4 0.617158 0.638336 0.644132 11.00000 0.02160 0.02073 = 0.01862 0.00444 0.00481 0.00678 N004 3 0.551389 0.743065 0.493214 11.00000 0.01974 0.01778 = 0.01891 -0.00051 -0.00042 0.00247 N005 3 0.812668 0.602072 0.442985 11.00000 0.01774 0.02009 = 0.01705 -0.00285 0.00157 -0.00094 N006 3 0.901223 0.663890 0.523676 11.00000 0.01820 0.02058 = 0.01765 -0.00292 -0.00020 -0.00001 N007 3 0.722901 0.416130 0.765794 11.00000 0.01808 0.01487 = 0.01782 0.00282 0.00123 0.00005 N008 3 0.655230 0.844070 0.531659 11.00000 0.02144 0.01513 = 0.02088 -0.00034 -0.00080 0.00233 C009 1 0.811255 0.639101 0.506270 11.00000 0.01999 0.01281 = 0.01635 0.00080 -0.00096 0.00108 C00A 1 0.680757 0.538801 0.680054 11.00000 0.01775 0.01660 = 0.01831 -0.00149 0.00000 0.00104 C00B 1 0.638987 0.747819 0.523706 11.00000 0.01955 0.01830 = 0.01337 -0.00057 0.00237 0.00077 C00C 1 0.669623 0.495081 0.739262 11.00000 0.01755 0.01480 = 0.01735 -0.00103 -0.00047 -0.00059 C00D 1 0.884325 0.473721 0.785783 11.00000 0.02192 0.01963 = 0.01604 0.00408 -0.00121 -0.00094 C00E 1 0.978077 0.461031 0.776369 11.00000 0.02160 0.02654 = 0.02192 0.00459 -0.00135 -0.00337 AFIX 43 H00E 2 1.021911 0.506914 0.794850 11.00000 -1.20000 AFIX 0 C00F 1 0.513673 0.834142 0.483812 11.00000 0.02472 0.02190 = 0.02664 0.00121 -0.00189 0.00742 AFIX 43 H00F 2 0.453376 0.849146 0.463939 11.00000 -1.20000 AFIX 0 C00G 1 0.595281 0.520304 0.787356 11.00000 0.02107 0.02122 = 0.01845 0.00097 0.00323 0.00078 C00H 1 0.819511 0.406327 0.756669 11.00000 0.01991 0.01774 = 0.01549 0.00455 -0.00028 0.00128 C00I 1 0.855950 0.560404 0.825766 11.00000 0.02328 0.02091 = 0.02244 -0.00196 -0.00004 -0.00437 AFIX 13 H00I 2 0.791362 0.548968 0.838240 11.00000 -1.20000 AFIX 0 C00J 1 0.937417 0.705576 0.589004 11.00000 0.02144 0.02351 = 0.01764 -0.00425 -0.00228 0.00027 AFIX 13 H00J 2 0.883737 0.720359 0.615870 11.00000 -1.20000 AFIX 0 C00K 1 0.849840 0.329307 0.717576 11.00000 0.02526 0.01783 = 0.01760 0.00339 -0.00099 0.00338 C00L 1 0.956962 0.641347 0.472512 11.00000 0.01922 0.02940 = 0.02285 -0.00419 0.00347 -0.00095 AFIX 43 H00L 2 1.021919 0.651445 0.473064 11.00000 -1.20000 AFIX 0 C00M 1 0.501854 0.652890 0.473587 11.00000 0.02143 0.01944 = 0.02295 -0.00261 0.00018 -0.00151 AFIX 13 H00M 2 0.545188 0.597865 0.484553 11.00000 -1.20000 AFIX 0 C00N 1 0.783046 0.258783 0.680843 11.00000 0.02894 0.01780 = 0.02476 -0.00181 -0.00188 0.00384 AFIX 13 H00N 2 0.718518 0.281224 0.686495 11.00000 -1.20000 AFIX 0 C00O 1 0.731977 0.562311 0.402630 11.00000 0.01877 0.02323 = 0.01923 -0.00420 0.00089 -0.00318 AFIX 13 H00O 2 0.676601 0.569962 0.429064 11.00000 -1.20000 AFIX 0 C00P 1 0.578479 0.897463 0.508116 11.00000 0.02810 0.01776 = 0.03015 0.00080 -0.00117 0.00705 AFIX 43 H00P 2 0.572684 0.965687 0.508959 11.00000 -1.20000 AFIX 0 C00Q 1 0.944439 0.318680 0.710960 11.00000 0.02612 0.02488 = 0.02135 0.00129 0.00190 0.00794 AFIX 43 H00Q 2 0.965323 0.266152 0.685510 11.00000 -1.20000 AFIX 0 C00R 1 0.677563 0.368190 0.821488 11.00000 0.02229 0.02052 = 0.01876 0.00440 0.00153 -0.00226 C00S 1 0.901625 0.602518 0.422030 11.00000 0.02051 0.02853 = 0.02121 -0.00443 0.00530 -0.00077 AFIX 43 H00S 2 0.919872 0.579697 0.379981 11.00000 -1.20000 AFIX 0 C00T 1 0.619267 0.451214 0.847327 11.00000 0.02339 0.02500 = 0.01835 0.00198 0.00268 -0.00121 AFIX 23 H00A 2 0.654883 0.485769 0.884702 11.00000 -1.20000 H00B 2 0.561824 0.425596 0.864394 11.00000 -1.20000 AFIX 0 C00U 1 0.496892 0.502229 0.754539 11.00000 0.02046 0.03243 = 0.02340 0.00297 0.00265 0.00085 AFIX 137 H00C 2 0.486602 0.541177 0.713350 11.00000 -1.50000 H00D 2 0.451576 0.520205 0.786342 11.00000 -1.50000 H00G 2 0.489716 0.433769 0.742984 11.00000 -1.50000 AFIX 0 C00V 1 0.601213 0.625453 0.811808 11.00000 0.02973 0.02288 = 0.02314 -0.00201 0.00607 0.00404 AFIX 137 H00H 2 0.586856 0.668782 0.773300 11.00000 -1.50000 H00K 2 0.663984 0.638745 0.832134 11.00000 -1.50000 H00R 2 0.556581 0.635893 0.845584 11.00000 -1.50000 AFIX 0 C00W 1 0.739773 0.883128 0.568145 11.00000 0.02524 0.01771 = 0.02778 -0.00305 -0.00309 0.00016 AFIX 13 H00W 2 0.790761 0.835589 0.563419 11.00000 -1.20000 AFIX 0 C00X 1 1.008471 0.383157 0.740745 11.00000 0.02000 0.03370 = 0.02309 0.00602 0.00170 0.00450 AFIX 43 H00X 2 1.072801 0.373983 0.736745 11.00000 -1.20000 AFIX 0 C00Y 1 0.854898 0.652344 0.782659 11.00000 0.02865 0.01914 = 0.03064 -0.00094 -0.00016 -0.00455 AFIX 137 H00T 2 0.916594 0.662985 0.767176 11.00000 -1.50000 H00U 2 0.837872 0.707546 0.809871 11.00000 -1.50000 H00V 2 0.809556 0.645225 0.743395 11.00000 -1.50000 AFIX 0 C00Z 1 0.614821 0.284198 0.795013 11.00000 0.02769 0.02251 = 0.02880 0.00475 0.00200 -0.00644 AFIX 137 H00Y 2 0.574940 0.305666 0.755464 11.00000 -1.50000 H00Z 2 0.576274 0.263289 0.830607 11.00000 -1.50000 H010 2 0.653363 0.230245 0.782138 11.00000 -1.50000 AFIX 0 C010 1 0.748092 0.330892 0.876964 11.00000 0.02732 0.02603 = 0.02221 0.00825 -0.00021 -0.00044 AFIX 137 H01A 2 0.785818 0.280219 0.858474 11.00000 -1.50000 H01B 2 0.715463 0.304496 0.914167 11.00000 -1.50000 H01C 2 0.788274 0.384015 0.893865 11.00000 -1.50000 AFIX 0 C011 1 0.988247 0.799714 0.577041 11.00000 0.02892 0.02789 = 0.02836 -0.00810 -0.00097 -0.00660 AFIX 137 H01D 2 1.042796 0.786232 0.552510 11.00000 -1.50000 H01E 2 1.007881 0.829711 0.620661 11.00000 -1.50000 H01F 2 0.946688 0.843619 0.550272 11.00000 -1.50000 AFIX 0 C012 1 0.999698 0.633517 0.628543 11.00000 0.02498 0.03687 = 0.02473 0.00039 -0.00316 0.00468 AFIX 137 H01G 2 1.051042 0.615543 0.601899 11.00000 -1.50000 H01H 2 0.963796 0.575850 0.637903 11.00000 -1.50000 H01I 2 1.024444 0.662660 0.671340 11.00000 -1.50000 AFIX 0 C013 1 0.794065 0.157199 0.711091 11.00000 0.04057 0.01900 = 0.03827 0.00092 -0.00142 0.00331 AFIX 137 H01J 2 0.744677 0.115451 0.690744 11.00000 -1.50000 H01K 2 0.790094 0.160413 0.760130 11.00000 -1.50000 H01L 2 0.854465 0.130837 0.701722 11.00000 -1.50000 AFIX 0 C014 1 0.918229 0.575288 0.891708 11.00000 0.03594 0.03352 = 0.02375 -0.00514 -0.00289 -0.00491 AFIX 137 H01M 2 0.981214 0.591309 0.880865 11.00000 -1.50000 H01N 2 0.919605 0.515930 0.918599 11.00000 -1.50000 H01O 2 0.893547 0.628107 0.917674 11.00000 -1.50000 AFIX 0 C015 1 0.474810 0.651077 0.397973 11.00000 0.02766 0.03622 = 0.02307 -0.00651 -0.00098 -0.00344 AFIX 137 H01P 2 0.530102 0.660929 0.373520 11.00000 -1.50000 H01Q 2 0.429958 0.702577 0.386217 11.00000 -1.50000 H01R 2 0.446906 0.588553 0.385351 11.00000 -1.50000 AFIX 0 C016 1 0.795526 0.255153 0.604788 11.00000 0.04083 0.02373 = 0.02663 -0.00560 -0.00470 0.00634 AFIX 137 H01S 2 0.748247 0.212931 0.582179 11.00000 -1.50000 H01T 2 0.857265 0.229964 0.597897 11.00000 -1.50000 H01U 2 0.789034 0.320248 0.585728 11.00000 -1.50000 AFIX 0 C017 1 0.418133 0.639722 0.514125 11.00000 0.02497 0.03296 = 0.02690 0.00008 0.00216 -0.00312 AFIX 137 H01V 2 0.376518 0.695142 0.506663 11.00000 -1.50000 H01W 2 0.438763 0.634923 0.562367 11.00000 -1.50000 H01X 2 0.385179 0.580617 0.499463 11.00000 -1.50000 AFIX 0 C018 1 0.768241 0.977334 0.536983 11.00000 0.03391 0.02355 = 0.03974 0.00005 0.00108 -0.00600 AFIX 137 H01Y 2 0.772067 0.968458 0.488270 11.00000 -1.50000 H01Z 2 0.828879 0.997274 0.558104 11.00000 -1.50000 H011 2 0.722167 1.027131 0.544446 11.00000 -1.50000 AFIX 0 C019 1 0.745703 0.455716 0.390174 11.00000 0.02577 0.02693 = 0.05107 -0.01450 0.00665 -0.00478 AFIX 137 H012 2 0.688730 0.428494 0.367625 11.00000 -1.50000 H013 2 0.760471 0.422814 0.433485 11.00000 -1.50000 H014 2 0.796788 0.446862 0.361351 11.00000 -1.50000 AFIX 0 C01A 1 0.714402 0.618400 0.337016 11.00000 0.02610 0.05632 = 0.02750 0.01086 -0.00510 -0.00874 AFIX 137 H015 2 0.768821 0.613695 0.310983 11.00000 -1.50000 H016 2 0.702742 0.686237 0.347257 11.00000 -1.50000 H017 2 0.660303 0.591459 0.310468 11.00000 -1.50000 AFIX 0 C01B 1 0.727248 0.892962 0.643042 11.00000 0.05729 0.03622 = 0.02562 -0.00493 -0.00453 -0.01604 AFIX 137 H018 2 0.677649 0.939358 0.649342 11.00000 -1.50000 H019 2 0.785189 0.915747 0.666911 11.00000 -1.50000 H020 2 0.710817 0.830131 0.661239 11.00000 -1.50000 AFIX 0 HKLF 4 REM MaLu112_ref_a.res in P2(1)/c REM wR2 = 0.083280, GooF = S = 1.05354, Restrained GooF = 1.05354 for all data REM R1 = 0.032125 for 7815 Fo > 4sig(Fo) and 0.034637 for all 8420 data REM 440 parameters refined using 0 restraints END WGHT 0.0387 2.1808 REM Highest difference peak 0.484, deepest hole -0.425, 1-sigma level 0.047 Q1 1 0.8032 0.4806 0.5769 11.00000 0.05 0.48 Q2 1 0.6681 0.5793 0.6518 11.00000 0.05 0.48 Q3 1 0.7559 0.6080 0.5478 11.00000 0.05 0.36 Q4 1 0.5449 0.4996 0.7806 11.00000 0.05 0.31 Q5 1 0.9613 0.7502 0.5837 11.00000 0.05 0.30 Q6 1 0.8757 0.5155 0.8071 11.00000 0.05 0.30 Q7 1 0.6608 0.7018 0.5412 11.00000 0.05 0.30 Q8 1 0.7794 0.5839 0.4270 11.00000 0.05 0.29 Q9 1 0.8154 0.3023 0.6992 11.00000 0.05 0.27 Q10 1 0.9193 0.6854 0.5568 11.00000 0.05 0.27 Q11 1 0.4606 0.6429 0.4908 11.00000 0.05 0.26 Q12 1 0.8596 0.6436 0.5212 11.00000 0.05 0.26 Q13 1 0.5253 0.6965 0.4835 11.00000 0.05 0.25 Q14 1 0.8379 0.3621 0.7354 11.00000 0.05 0.24 Q15 1 0.7806 0.2550 0.6444 11.00000 0.05 0.24 Q16 1 0.8542 0.6003 0.4301 11.00000 0.05 0.24 Q17 1 0.9682 0.6711 0.6094 11.00000 0.05 0.23 Q18 1 0.6991 0.8602 0.5458 11.00000 0.05 0.23 Q19 1 0.7427 0.5987 0.6101 11.00000 0.05 0.23 Q20 1 0.8576 0.4357 0.7774 11.00000 0.05 0.23 ; _shelx_res_checksum 51486 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 Ni01 Ni 0.71061(2) 0.64335(2) 0.56318(2) 0.01515(7) Uani 1 1 d . . . . . S002 S 0.76424(2) 0.51802(2) 0.62101(2) 0.01755(8) Uani 1 1 d . . . . . S003 S 0.61716(2) 0.63834(2) 0.64413(2) 0.02014(8) Uani 1 1 d . . . . . N004 N 0.55139(8) 0.74306(8) 0.49321(6) 0.0189(2) Uani 1 1 d . . . . . N005 N 0.81267(8) 0.60207(8) 0.44298(6) 0.0183(2) Uani 1 1 d . . . . . N006 N 0.90122(8) 0.66389(8) 0.52368(6) 0.0189(2) Uani 1 1 d . . . . . N007 N 0.72290(7) 0.41613(8) 0.76579(6) 0.0169(2) Uani 1 1 d . . . . . N008 N 0.65523(8) 0.84407(8) 0.53166(6) 0.0193(2) Uani 1 1 d . . . . . C009 C 0.81126(9) 0.63910(9) 0.50627(7) 0.0165(2) Uani 1 1 d . . . . . C00A C 0.68076(9) 0.53880(9) 0.68005(7) 0.0176(2) Uani 1 1 d . . . . . C00B C 0.63899(9) 0.74782(9) 0.52371(6) 0.0170(2) Uani 1 1 d . . . . . C00C C 0.66962(9) 0.49508(9) 0.73926(7) 0.0167(2) Uani 1 1 d . . . . . C00D C 0.88433(9) 0.47372(10) 0.78578(7) 0.0194(3) Uani 1 1 d . . . . . C00E C 0.97808(10) 0.46103(11) 0.77637(7) 0.0235(3) Uani 1 1 d . . . . . H00E H 1.021911 0.506914 0.794850 0.028 Uiso 1 1 calc R U . . . C00F C 0.51367(10) 0.83414(11) 0.48381(8) 0.0247(3) Uani 1 1 d . . . . . H00F H 0.453376 0.849146 0.463939 0.030 Uiso 1 1 calc R U . . . C00G C 0.59528(9) 0.52030(10) 0.78736(7) 0.0202(3) Uani 1 1 d . . . . . C00H C 0.81951(9) 0.40633(9) 0.75667(6) 0.0178(3) Uani 1 1 d . . . . . C00I C 0.85595(10) 0.56040(10) 0.82577(7) 0.0223(3) Uani 1 1 d . . . . . H00I H 0.791362 0.548968 0.838240 0.027 Uiso 1 1 calc R U . . . C00J C 0.93742(9) 0.70558(10) 0.58900(7) 0.0211(3) Uani 1 1 d . . . . . H00J H 0.883737 0.720359 0.615870 0.025 Uiso 1 1 calc R U . . . C00K C 0.84984(10) 0.32931(10) 0.71758(7) 0.0204(3) Uani 1 1 d . . . . . C00L C 0.95696(10) 0.64135(11) 0.47251(7) 0.0237(3) Uani 1 1 d . . . . . H00L H 1.021919 0.651445 0.473064 0.028 Uiso 1 1 calc R U . . . C00M C 0.50185(10) 0.65289(10) 0.47359(7) 0.0214(3) Uani 1 1 d . . . . . H00M H 0.545188 0.597865 0.484553 0.026 Uiso 1 1 calc R U . . . C00N C 0.78305(10) 0.25878(10) 0.68084(7) 0.0241(3) Uani 1 1 d . . . . . H00N H 0.718518 0.281224 0.686495 0.029 Uiso 1 1 calc R U . . . C00O C 0.73198(9) 0.56231(10) 0.40263(7) 0.0205(3) Uani 1 1 d . . . . . H00O H 0.676601 0.569962 0.429064 0.025 Uiso 1 1 calc R U . . . C00P C 0.57848(10) 0.89746(10) 0.50812(8) 0.0255(3) Uani 1 1 d . . . . . H00P H 0.572684 0.965687 0.508959 0.031 Uiso 1 1 calc R U . . . C00Q C 0.94444(10) 0.31868(11) 0.71096(7) 0.0241(3) Uani 1 1 d . . . . . H00Q H 0.965323 0.266152 0.685510 0.029 Uiso 1 1 calc R U . . . C00R C 0.67756(10) 0.36819(10) 0.82149(7) 0.0205(3) Uani 1 1 d . . . . . C00S C 0.90163(10) 0.60252(11) 0.42203(7) 0.0232(3) Uani 1 1 d . . . . . H00S H 0.919872 0.579697 0.379981 0.028 Uiso 1 1 calc R U . . . C00T C 0.61927(10) 0.45121(10) 0.84733(7) 0.0222(3) Uani 1 1 d . . . . . H00A H 0.654883 0.485769 0.884702 0.027 Uiso 1 1 calc R U . . . H00B H 0.561824 0.425596 0.864394 0.027 Uiso 1 1 calc R U . . . C00U C 0.49689(10) 0.50223(11) 0.75454(8) 0.0254(3) Uani 1 1 d . . . . . H00C H 0.486602 0.541177 0.713350 0.038 Uiso 1 1 calc R U . . . H00D H 0.451576 0.520205 0.786342 0.038 Uiso 1 1 calc R U . . . H00G H 0.489716 0.433769 0.742984 0.038 Uiso 1 1 calc R U . . . C00V C 0.60121(11) 0.62545(11) 0.81181(8) 0.0250(3) Uani 1 1 d . . . . . H00H H 0.586856 0.668782 0.773300 0.038 Uiso 1 1 calc R U . . . H00K H 0.663984 0.638745 0.832134 0.038 Uiso 1 1 calc R U . . . H00R H 0.556581 0.635893 0.845584 0.038 Uiso 1 1 calc R U . . . C00W C 0.73977(10) 0.88313(10) 0.56814(8) 0.0239(3) Uani 1 1 d . . . . . H00W H 0.790761 0.835589 0.563419 0.029 Uiso 1 1 calc R U . . . C00X C 1.00847(10) 0.38316(11) 0.74074(7) 0.0256(3) Uani 1 1 d . . . . . H00X H 1.072801 0.373983 0.736745 0.031 Uiso 1 1 calc R U . . . C00Y C 0.85490(11) 0.65234(10) 0.78266(8) 0.0263(3) Uani 1 1 d . . . . . H00T H 0.916594 0.662985 0.767176 0.039 Uiso 1 1 calc R U . . . H00U H 0.837872 0.707546 0.809871 0.039 Uiso 1 1 calc R U . . . H00V H 0.809556 0.645225 0.743395 0.039 Uiso 1 1 calc R U . . . C00Z C 0.61482(10) 0.28420(11) 0.79501(8) 0.0264(3) Uani 1 1 d . . . . . H00Y H 0.574940 0.305666 0.755464 0.040 Uiso 1 1 calc R U . . . H00Z H 0.576274 0.263289 0.830607 0.040 Uiso 1 1 calc R U . . . H010 H 0.653363 0.230245 0.782138 0.040 Uiso 1 1 calc R U . . . C010 C 0.74809(10) 0.33089(11) 0.87696(7) 0.0253(3) Uani 1 1 d . . . . . H01A H 0.785818 0.280219 0.858474 0.038 Uiso 1 1 calc R U . . . H01B H 0.715463 0.304496 0.914167 0.038 Uiso 1 1 calc R U . . . H01C H 0.788274 0.384015 0.893865 0.038 Uiso 1 1 calc R U . . . C011 C 0.98825(11) 0.79971(11) 0.57704(8) 0.0286(3) Uani 1 1 d . . . . . H01D H 1.042796 0.786232 0.552510 0.043 Uiso 1 1 calc R U . . . H01E H 1.007881 0.829711 0.620661 0.043 Uiso 1 1 calc R U . . . H01F H 0.946688 0.843619 0.550272 0.043 Uiso 1 1 calc R U . . . C012 C 0.99970(11) 0.63352(12) 0.62854(8) 0.0292(3) Uani 1 1 d . . . . . H01G H 1.051042 0.615543 0.601899 0.044 Uiso 1 1 calc R U . . . H01H H 0.963796 0.575850 0.637903 0.044 Uiso 1 1 calc R U . . . H01I H 1.024444 0.662660 0.671340 0.044 Uiso 1 1 calc R U . . . C013 C 0.79407(12) 0.15720(11) 0.71109(9) 0.0329(3) Uani 1 1 d . . . . . H01J H 0.744677 0.115451 0.690744 0.049 Uiso 1 1 calc R U . . . H01K H 0.790094 0.160413 0.760130 0.049 Uiso 1 1 calc R U . . . H01L H 0.854465 0.130837 0.701722 0.049 Uiso 1 1 calc R U . . . C014 C 0.91823(12) 0.57529(12) 0.89171(8) 0.0314(3) Uani 1 1 d . . . . . H01M H 0.981214 0.591309 0.880865 0.047 Uiso 1 1 calc R U . . . H01N H 0.919605 0.515930 0.918599 0.047 Uiso 1 1 calc R U . . . H01O H 0.893547 0.628107 0.917674 0.047 Uiso 1 1 calc R U . . . C015 C 0.47481(11) 0.65108(12) 0.39797(8) 0.0292(3) Uani 1 1 d . . . . . H01P H 0.530102 0.660929 0.373520 0.044 Uiso 1 1 calc R U . . . H01Q H 0.429958 0.702577 0.386217 0.044 Uiso 1 1 calc R U . . . H01R H 0.446906 0.588553 0.385351 0.044 Uiso 1 1 calc R U . . . C016 C 0.79553(12) 0.25515(11) 0.60479(8) 0.0308(3) Uani 1 1 d . . . . . H01S H 0.748247 0.212931 0.582179 0.046 Uiso 1 1 calc R U . . . H01T H 0.857265 0.229964 0.597897 0.046 Uiso 1 1 calc R U . . . H01U H 0.789034 0.320248 0.585728 0.046 Uiso 1 1 calc R U . . . C017 C 0.41813(10) 0.63972(12) 0.51413(8) 0.0283(3) Uani 1 1 d . . . . . H01V H 0.376518 0.695142 0.506663 0.042 Uiso 1 1 calc R U . . . H01W H 0.438763 0.634923 0.562367 0.042 Uiso 1 1 calc R U . . . H01X H 0.385179 0.580617 0.499463 0.042 Uiso 1 1 calc R U . . . C018 C 0.76824(12) 0.97733(11) 0.53698(9) 0.0325(3) Uani 1 1 d . . . . . H01Y H 0.772067 0.968458 0.488270 0.049 Uiso 1 1 calc R U . . . H01Z H 0.828879 0.997274 0.558104 0.049 Uiso 1 1 calc R U . . . H011 H 0.722167 1.027131 0.544446 0.049 Uiso 1 1 calc R U . . . C019 C 0.74570(11) 0.45572(12) 0.39017(10) 0.0344(4) Uani 1 1 d . . . . . H012 H 0.688730 0.428494 0.367625 0.052 Uiso 1 1 calc R U . . . H013 H 0.760471 0.422814 0.433485 0.052 Uiso 1 1 calc R U . . . H014 H 0.796788 0.446862 0.361351 0.052 Uiso 1 1 calc R U . . . C01A C 0.71440(11) 0.61840(15) 0.33702(9) 0.0371(4) Uani 1 1 d . . . . . H015 H 0.768821 0.613695 0.310983 0.056 Uiso 1 1 calc R U . . . H016 H 0.702742 0.686237 0.347257 0.056 Uiso 1 1 calc R U . . . H017 H 0.660303 0.591459 0.310468 0.056 Uiso 1 1 calc R U . . . C01B C 0.72725(14) 0.89296(14) 0.64304(8) 0.0402(4) Uani 1 1 d . . . . . H018 H 0.677649 0.939358 0.649342 0.060 Uiso 1 1 calc R U . . . H019 H 0.785189 0.915747 0.666911 0.060 Uiso 1 1 calc R U . . . H020 H 0.710817 0.830131 0.661239 0.060 Uiso 1 1 calc R U . . . 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 Ni01 0.01785(12) 0.01388(11) 0.01365(11) 0.00121(8) 0.00093(8) 0.00175(8) S002 0.02049(15) 0.01566(15) 0.01672(15) 0.00237(11) 0.00292(11) 0.00395(11) S003 0.02160(16) 0.02073(16) 0.01862(16) 0.00444(12) 0.00481(12) 0.00678(12) N004 0.0197(5) 0.0178(5) 0.0189(5) -0.0005(4) -0.0004(4) 0.0025(4) N005 0.0177(5) 0.0201(5) 0.0171(5) -0.0028(4) 0.0016(4) -0.0009(4) N006 0.0182(5) 0.0206(5) 0.0176(5) -0.0029(4) -0.0002(4) 0.0000(4) N007 0.0181(5) 0.0149(5) 0.0178(5) 0.0028(4) 0.0012(4) 0.0001(4) N008 0.0214(5) 0.0151(5) 0.0209(6) -0.0003(4) -0.0008(4) 0.0023(4) C009 0.0200(6) 0.0128(6) 0.0163(6) 0.0008(4) -0.0010(5) 0.0011(4) C00A 0.0177(6) 0.0166(6) 0.0183(6) -0.0015(5) 0.0000(5) 0.0010(5) C00B 0.0196(6) 0.0183(6) 0.0134(6) -0.0006(5) 0.0024(5) 0.0008(5) C00C 0.0175(6) 0.0148(6) 0.0174(6) -0.0010(5) -0.0005(5) -0.0006(5) C00D 0.0219(6) 0.0196(6) 0.0160(6) 0.0041(5) -0.0012(5) -0.0009(5) C00E 0.0216(7) 0.0265(7) 0.0219(7) 0.0046(5) -0.0013(5) -0.0034(5) C00F 0.0247(7) 0.0219(7) 0.0266(7) 0.0012(6) -0.0019(6) 0.0074(5) C00G 0.0211(6) 0.0212(6) 0.0185(6) 0.0010(5) 0.0032(5) 0.0008(5) C00H 0.0199(6) 0.0177(6) 0.0155(6) 0.0045(5) -0.0003(5) 0.0013(5) C00I 0.0233(7) 0.0209(7) 0.0224(7) -0.0020(5) 0.0000(5) -0.0044(5) C00J 0.0214(6) 0.0235(7) 0.0176(6) -0.0042(5) -0.0023(5) 0.0003(5) C00K 0.0253(7) 0.0178(6) 0.0176(6) 0.0034(5) -0.0010(5) 0.0034(5) C00L 0.0192(6) 0.0294(7) 0.0228(7) -0.0042(6) 0.0035(5) -0.0010(5) C00M 0.0214(6) 0.0194(6) 0.0230(7) -0.0026(5) 0.0002(5) -0.0015(5) C00N 0.0289(7) 0.0178(6) 0.0248(7) -0.0018(5) -0.0019(6) 0.0038(5) C00O 0.0188(6) 0.0232(7) 0.0192(6) -0.0042(5) 0.0009(5) -0.0032(5) C00P 0.0281(7) 0.0178(6) 0.0301(7) 0.0008(6) -0.0012(6) 0.0070(5) C00Q 0.0261(7) 0.0249(7) 0.0213(7) 0.0013(5) 0.0019(5) 0.0079(6) C00R 0.0223(6) 0.0205(6) 0.0188(6) 0.0044(5) 0.0015(5) -0.0023(5) C00S 0.0205(6) 0.0285(7) 0.0212(7) -0.0044(6) 0.0053(5) -0.0008(5) C00T 0.0234(7) 0.0250(7) 0.0184(6) 0.0020(5) 0.0027(5) -0.0012(5) C00U 0.0205(6) 0.0324(8) 0.0234(7) 0.0030(6) 0.0027(5) 0.0009(6) C00V 0.0297(7) 0.0229(7) 0.0231(7) -0.0020(5) 0.0061(6) 0.0040(6) C00W 0.0252(7) 0.0177(6) 0.0278(7) -0.0031(5) -0.0031(6) 0.0002(5) C00X 0.0200(7) 0.0337(8) 0.0231(7) 0.0060(6) 0.0017(5) 0.0045(6) C00Y 0.0286(7) 0.0191(7) 0.0306(8) -0.0009(6) -0.0002(6) -0.0045(5) C00Z 0.0277(7) 0.0225(7) 0.0288(7) 0.0047(6) 0.0020(6) -0.0064(6) C010 0.0273(7) 0.0260(7) 0.0222(7) 0.0083(6) -0.0002(6) -0.0004(6) C011 0.0289(7) 0.0279(8) 0.0284(7) -0.0081(6) -0.0010(6) -0.0066(6) C012 0.0250(7) 0.0369(8) 0.0247(7) 0.0004(6) -0.0032(6) 0.0047(6) C013 0.0406(9) 0.0190(7) 0.0383(9) 0.0009(6) -0.0014(7) 0.0033(6) C014 0.0359(8) 0.0335(8) 0.0237(7) -0.0051(6) -0.0029(6) -0.0049(7) C015 0.0277(7) 0.0362(8) 0.0231(7) -0.0065(6) -0.0010(6) -0.0034(6) C016 0.0408(9) 0.0237(7) 0.0266(8) -0.0056(6) -0.0047(6) 0.0063(6) C017 0.0250(7) 0.0330(8) 0.0269(7) 0.0001(6) 0.0022(6) -0.0031(6) C018 0.0339(8) 0.0235(7) 0.0397(9) 0.0000(6) 0.0011(7) -0.0060(6) C019 0.0258(8) 0.0269(8) 0.0511(10) -0.0145(7) 0.0066(7) -0.0048(6) C01A 0.0261(8) 0.0563(11) 0.0275(8) 0.0109(8) -0.0051(6) -0.0087(7) C01B 0.0573(11) 0.0362(9) 0.0256(8) -0.0049(7) -0.0045(7) -0.0160(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C00B Ni01 C009 101.26(5) . . ? C00B Ni01 S003 88.67(4) . . ? C009 Ni01 S003 168.30(4) . . ? C00B Ni01 S002 166.74(4) . . ? C009 Ni01 S002 91.74(4) . . ? S003 Ni01 S002 78.706(13) . . ? C00A S002 Ni01 89.17(4) . . ? C00A S003 Ni01 89.26(4) . . ? C00B N004 C00F 111.02(11) . . ? C00B N004 C00M 124.89(11) . . ? C00F N004 C00M 124.08(11) . . ? C009 N005 C00S 111.25(11) . . ? C009 N005 C00O 124.95(11) . . ? C00S N005 C00O 123.74(11) . . ? C009 N006 C00L 111.18(11) . . ? C009 N006 C00J 125.63(11) . . ? C00L N006 C00J 123.14(11) . . ? C00C N007 C00H 122.29(10) . . ? C00C N007 C00R 111.14(10) . . ? C00H N007 C00R 123.25(10) . . ? C00B N008 C00P 111.07(12) . . ? C00B N008 C00W 123.08(11) . . ? C00P N008 C00W 125.46(12) . . ? N005 C009 N006 103.92(11) . . ? N005 C009 Ni01 128.84(10) . . ? N006 C009 Ni01 126.91(10) . . ? C00C C00A S003 127.25(10) . . ? C00C C00A S002 129.92(10) . . ? S003 C00A S002 102.74(7) . . ? N004 C00B N008 104.15(11) . . ? N004 C00B Ni01 126.80(10) . . ? N008 C00B Ni01 127.82(10) . . ? C00A C00C N007 124.91(12) . . ? C00A C00C C00G 125.56(12) . . ? N007 C00C C00G 109.49(11) . . ? C00E C00D C00H 118.78(13) . . ? C00E C00D C00I 118.64(12) . . ? C00H C00D C00I 122.57(12) . . ? C00X C00E C00D 121.44(13) . . ? C00X C00E H00E 119.3 . . ? C00D C00E H00E 119.3 . . ? C00P C00F N004 107.02(12) . . ? C00P C00F H00F 126.5 . . ? N004 C00F H00F 126.5 . . ? C00U C00G C00V 108.28(12) . . ? C00U C00G C00C 111.90(11) . . ? C00V C00G C00C 112.84(11) . . ? C00U C00G C00T 111.42(11) . . ? C00V C00G C00T 110.05(11) . . ? C00C C00G C00T 102.30(11) . . ? C00K C00H C00D 119.88(12) . . ? C00K C00H N007 119.60(12) . . ? C00D C00H N007 120.52(12) . . ? C00D C00I C00Y 110.97(12) . . ? C00D C00I C014 112.69(12) . . ? C00Y C00I C014 109.85(12) . . ? C00D C00I H00I 107.7 . . ? C00Y C00I H00I 107.7 . . ? C014 C00I H00I 107.7 . . ? N006 C00J C012 110.31(11) . . ? N006 C00J C011 109.81(11) . . ? C012 C00J C011 111.70(12) . . ? N006 C00J H00J 108.3 . . ? C012 C00J H00J 108.3 . . ? C011 C00J H00J 108.3 . . ? C00Q C00K C00H 119.03(13) . . ? C00Q C00K C00N 118.54(13) . . ? C00H C00K C00N 122.41(12) . . ? C00S C00L N006 106.81(12) . . ? C00S C00L H00L 126.6 . . ? N006 C00L H00L 126.6 . . ? N004 C00M C015 110.69(12) . . ? N004 C00M C017 110.68(11) . . ? C015 C00M C017 111.70(12) . . ? N004 C00M H00M 107.9 . . ? C015 C00M H00M 107.9 . . ? C017 C00M H00M 107.9 . . ? C00K C00N C013 111.29(12) . . ? C00K C00N C016 111.69(12) . . ? C013 C00N C016 109.70(12) . . ? C00K C00N H00N 108.0 . . ? C013 C00N H00N 108.0 . . ? C016 C00N H00N 108.0 . . ? N005 C00O C019 110.27(12) . . ? N005 C00O C01A 110.05(12) . . ? C019 C00O C01A 112.02(14) . . ? N005 C00O H00O 108.1 . . ? C019 C00O H00O 108.1 . . ? C01A C00O H00O 108.1 . . ? C00F C00P N008 106.73(12) . . ? C00F C00P H00P 126.6 . . ? N008 C00P H00P 126.6 . . ? C00X C00Q C00K 121.29(13) . . ? C00X C00Q H00Q 119.4 . . ? C00K C00Q H00Q 119.4 . . ? N007 C00R C010 112.08(11) . . ? N007 C00R C00T 101.62(10) . . ? C010 C00R C00T 111.43(12) . . ? N007 C00R C00Z 111.65(11) . . ? C010 C00R C00Z 109.17(11) . . ? C00T C00R C00Z 110.74(12) . . ? C00L C00S N005 106.83(12) . . ? C00L C00S H00S 126.6 . . ? N005 C00S H00S 126.6 . . ? C00R C00T C00G 107.54(11) . . ? C00R C00T H00A 110.2 . . ? C00G C00T H00A 110.2 . . ? C00R C00T H00B 110.2 . . ? C00G C00T H00B 110.2 . . ? H00A C00T H00B 108.5 . . ? C00G C00U H00C 109.5 . . ? C00G C00U H00D 109.5 . . ? H00C C00U H00D 109.5 . . ? C00G C00U H00G 109.5 . . ? H00C C00U H00G 109.5 . . ? H00D C00U H00G 109.5 . . ? C00G C00V H00H 109.5 . . ? C00G C00V H00K 109.5 . . ? H00H C00V H00K 109.5 . . ? C00G C00V H00R 109.5 . . ? H00H C00V H00R 109.5 . . ? H00K C00V H00R 109.5 . . ? N008 C00W C018 111.10(12) . . ? N008 C00W C01B 110.54(13) . . ? C018 C00W C01B 112.36(13) . . ? N008 C00W H00W 107.5 . . ? C018 C00W H00W 107.5 . . ? C01B C00W H00W 107.5 . . ? C00E C00X C00Q 119.47(13) . . ? C00E C00X H00X 120.3 . . ? C00Q C00X H00X 120.3 . . ? C00I C00Y H00T 109.5 . . ? C00I C00Y H00U 109.5 . . ? H00T C00Y H00U 109.5 . . ? C00I C00Y H00V 109.5 . . ? H00T C00Y H00V 109.5 . . ? H00U C00Y H00V 109.5 . . ? C00R C00Z H00Y 109.5 . . ? C00R C00Z H00Z 109.5 . . ? H00Y C00Z H00Z 109.5 . . ? C00R C00Z H010 109.5 . . ? H00Y C00Z H010 109.5 . . ? H00Z C00Z H010 109.5 . . ? C00R C010 H01A 109.5 . . ? C00R C010 H01B 109.5 . . ? H01A C010 H01B 109.5 . . ? C00R C010 H01C 109.5 . . ? H01A C010 H01C 109.5 . . ? H01B C010 H01C 109.5 . . ? C00J C011 H01D 109.5 . . ? C00J C011 H01E 109.5 . . ? H01D C011 H01E 109.5 . . ? C00J C011 H01F 109.5 . . ? H01D C011 H01F 109.5 . . ? H01E C011 H01F 109.5 . . ? C00J C012 H01G 109.5 . . ? C00J C012 H01H 109.5 . . ? H01G C012 H01H 109.5 . . ? C00J C012 H01I 109.5 . . ? H01G C012 H01I 109.5 . . ? H01H C012 H01I 109.5 . . ? C00N C013 H01J 109.5 . . ? C00N C013 H01K 109.5 . . ? H01J C013 H01K 109.5 . . ? C00N C013 H01L 109.5 . . ? H01J C013 H01L 109.5 . . ? H01K C013 H01L 109.5 . . ? C00I C014 H01M 109.5 . . ? C00I C014 H01N 109.5 . . ? H01M C014 H01N 109.5 . . ? C00I C014 H01O 109.5 . . ? H01M C014 H01O 109.5 . . ? H01N C014 H01O 109.5 . . ? C00M C015 H01P 109.5 . . ? C00M C015 H01Q 109.5 . . ? H01P C015 H01Q 109.5 . . ? C00M C015 H01R 109.5 . . ? H01P C015 H01R 109.5 . . ? H01Q C015 H01R 109.5 . . ? C00N C016 H01S 109.5 . . ? C00N C016 H01T 109.5 . . ? H01S C016 H01T 109.5 . . ? C00N C016 H01U 109.5 . . ? H01S C016 H01U 109.5 . . ? H01T C016 H01U 109.5 . . ? C00M C017 H01V 109.5 . . ? C00M C017 H01W 109.5 . . ? H01V C017 H01W 109.5 . . ? C00M C017 H01X 109.5 . . ? H01V C017 H01X 109.5 . . ? H01W C017 H01X 109.5 . . ? C00W C018 H01Y 109.5 . . ? C00W C018 H01Z 109.5 . . ? H01Y C018 H01Z 109.5 . . ? C00W C018 H011 109.5 . . ? H01Y C018 H011 109.5 . . ? H01Z C018 H011 109.5 . . ? C00O C019 H012 109.5 . . ? C00O C019 H013 109.5 . . ? H012 C019 H013 109.5 . . ? C00O C019 H014 109.5 . . ? H012 C019 H014 109.5 . . ? H013 C019 H014 109.5 . . ? C00O C01A H015 109.5 . . ? C00O C01A H016 109.5 . . ? H015 C01A H016 109.5 . . ? C00O C01A H017 109.5 . . ? H015 C01A H017 109.5 . . ? H016 C01A H017 109.5 . . ? C00W C01B H018 109.5 . . ? C00W C01B H019 109.5 . . ? H018 C01B H019 109.5 . . ? C00W C01B H020 109.5 . . ? H018 C01B H020 109.5 . . ? H019 C01B H020 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni01 C00B 1.9103(13) . ? Ni01 C009 1.9180(13) . ? Ni01 S003 2.1864(4) . ? Ni01 S002 2.1879(4) . ? S002 C00A 1.7761(13) . ? S003 C00A 1.7746(13) . ? N004 C00B 1.3597(17) . ? N004 C00F 1.3823(17) . ? N004 C00M 1.4772(17) . ? N005 C009 1.3577(17) . ? N005 C00S 1.3864(17) . ? N005 C00O 1.4666(17) . ? N006 C009 1.3631(17) . ? N006 C00L 1.3846(18) . ? N006 C00J 1.4738(17) . ? N007 C00C 1.4148(16) . ? N007 C00H 1.4320(17) . ? N007 C00R 1.4884(17) . ? N008 C00B 1.3621(17) . ? N008 C00P 1.3832(18) . ? N008 C00W 1.4715(18) . ? C00A C00C 1.3432(19) . ? C00C C00G 1.5376(18) . ? C00D C00E 1.397(2) . ? C00D C00H 1.4126(19) . ? C00D C00I 1.5157(19) . ? C00E C00X 1.383(2) . ? C00E H00E 0.9500 . ? C00F C00P 1.344(2) . ? C00F H00F 0.9500 . ? C00G C00U 1.5358(19) . ? C00G C00V 1.5367(19) . ? C00G C00T 1.5436(19) . ? C00H C00K 1.4114(19) . ? C00I C00Y 1.534(2) . ? C00I C014 1.538(2) . ? C00I H00I 1.0000 . ? C00J C012 1.519(2) . ? C00J C011 1.527(2) . ? C00J H00J 1.0000 . ? C00K C00Q 1.395(2) . ? C00K C00N 1.518(2) . ? C00L C00S 1.341(2) . ? C00L H00L 0.9500 . ? C00M C015 1.517(2) . ? C00M C017 1.521(2) . ? C00M H00M 1.0000 . ? C00N C013 1.534(2) . ? C00N C016 1.535(2) . ? C00N H00N 1.0000 . ? C00O C019 1.514(2) . ? C00O C01A 1.519(2) . ? C00O H00O 1.0000 . ? C00P H00P 0.9500 . ? C00Q C00X 1.384(2) . ? C00Q H00Q 0.9500 . ? C00R C010 1.5265(19) . ? C00R C00T 1.541(2) . ? C00R C00Z 1.5416(19) . ? C00S H00S 0.9500 . ? C00T H00A 0.9900 . ? C00T H00B 0.9900 . ? C00U H00C 0.9800 . ? C00U H00D 0.9800 . ? C00U H00G 0.9800 . ? C00V H00H 0.9800 . ? C00V H00K 0.9800 . ? C00V H00R 0.9800 . ? C00W C018 1.517(2) . ? C00W C01B 1.518(2) . ? C00W H00W 1.0000 . ? C00X H00X 0.9500 . ? C00Y H00T 0.9800 . ? C00Y H00U 0.9800 . ? C00Y H00V 0.9800 . ? C00Z H00Y 0.9800 . ? C00Z H00Z 0.9800 . ? C00Z H010 0.9800 . ? C010 H01A 0.9800 . ? C010 H01B 0.9800 . ? C010 H01C 0.9800 . ? C011 H01D 0.9800 . ? C011 H01E 0.9800 . ? C011 H01F 0.9800 . ? C012 H01G 0.9800 . ? C012 H01H 0.9800 . ? C012 H01I 0.9800 . ? C013 H01J 0.9800 . ? C013 H01K 0.9800 . ? C013 H01L 0.9800 . ? C014 H01M 0.9800 . ? C014 H01N 0.9800 . ? C014 H01O 0.9800 . ? C015 H01P 0.9800 . ? C015 H01Q 0.9800 . ? C015 H01R 0.9800 . ? C016 H01S 0.9800 . ? C016 H01T 0.9800 . ? C016 H01U 0.9800 . ? C017 H01V 0.9800 . ? C017 H01W 0.9800 . ? C017 H01X 0.9800 . ? C018 H01Y 0.9800 . ? C018 H01Z 0.9800 . ? C018 H011 0.9800 . ? C019 H012 0.9800 . ? C019 H013 0.9800 . ? C019 H014 0.9800 . ? C01A H015 0.9800 . ? C01A H016 0.9800 . ? C01A H017 0.9800 . ? C01B H018 0.9800 . ? C01B H019 0.9800 . ? C01B H020 0.9800 . ?