#------------------------------------------------------------------------------ #$Date: 2025-02-12 01:08:47 +0200 (Wed, 12 Feb 2025) $ #$Revision: 297685 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573886.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_1573886 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 'C46 H68 N6 Ni S2, C6 H6' _chemical_formula_sum 'C52 H74 N6 Ni S2' _chemical_formula_weight 906.00 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 84.3840(10) _cell_angle_beta 76.1050(10) _cell_angle_gamma 64.1840(10) _cell_formula_units_Z 2 _cell_length_a 12.2463(2) _cell_length_b 13.0402(2) _cell_length_c 18.3208(3) _cell_measurement_reflns_used 36292 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 77.2330 _cell_measurement_theta_min 3.7730 _cell_volume 2556.58(8) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection '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 0.992 _diffrn_measured_fraction_theta_max 0.967 _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 0.0321 _diffrn_reflns_av_unetI/netI 0.0208 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 48749 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_theta_full 72.000 _diffrn_reflns_theta_max 77.312 _diffrn_reflns_theta_min 2.484 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.601 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68367 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.177 _exptl_crystal_description block _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.294 _exptl_crystal_size_mid 0.271 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.292 _refine_diff_density_min -0.449 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 566 _refine_ls_number_reflns 10489 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0344 _refine_ls_R_factor_gt 0.0328 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.0078P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0857 _refine_ls_wR_factor_ref 0.0867 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9871 _reflns_number_total 10489 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08449g2.cif _cod_data_source_block Compound_2b _cod_original_cell_volume 2556.59(7) _cod_database_code 1573886 _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 MaLu146_ref_filter_0komma1_a.res in P-1 MaLu146_ref_filter_0komma1_a.res created by SHELXL-2018/3 at 15:03:03 on 11-Sep-2024 REM Old TITL MaLu146_ref_filter_0komma1 in P-1 REM SHELXT solution in P-1 REM R1 0.098, Rweak 0.006, Alpha 0.052, Orientation as input REM Formula found by SHELXT: C52 N6 S2 Ni CELL 1.54184 12.2463 13.0402 18.3208 84.384 76.105 64.184 ZERR 2.000 0.0002 0.0002 0.0003 0.001 0.001 0.001 LATT 1 SFAC C H N S NI UNIT 104 148 12 4 2 TEMP -173 L.S. 10 BOND $H LIST 4 ACTA 144 FMAP 2 PLAN 20 WGHT 0.042300 1.007800 FVAR 0.47501 NI01 5 0.344572 0.514918 0.223315 11.00000 0.01536 0.01504 = 0.01357 -0.00069 -0.00154 -0.00569 S002 4 0.260176 0.432252 0.313229 11.00000 0.01645 0.01797 = 0.01748 0.00142 0.00123 -0.00440 S003 4 0.480481 0.335985 0.204397 11.00000 0.01725 0.01596 = 0.01577 -0.00043 0.00066 -0.00610 N004 3 0.515613 0.093188 0.296244 11.00000 0.01771 0.01545 = 0.01933 -0.00044 0.00005 -0.00667 N005 3 0.085794 0.685351 0.234435 11.00000 0.01800 0.01995 = 0.02204 -0.00258 -0.00479 -0.00513 N006 3 0.343884 0.174607 0.386327 11.00000 0.01770 0.01739 = 0.01825 0.00111 0.00054 -0.00756 N007 3 0.188561 0.747770 0.282651 11.00000 0.01950 0.01901 = 0.02553 -0.00578 -0.00268 -0.00604 N008 3 0.559020 0.568006 0.159171 11.00000 0.02040 0.02096 = 0.02199 0.00132 -0.00289 -0.01113 N009 3 0.421468 0.640649 0.092150 11.00000 0.02114 0.02020 = 0.02026 0.00319 -0.00243 -0.00755 C00A 1 0.634144 0.079937 0.250756 11.00000 0.01679 0.01449 = 0.02085 0.00161 -0.00044 -0.00503 C00B 1 0.201209 0.655717 0.246646 11.00000 0.01901 0.01895 = 0.01463 0.00007 -0.00277 -0.00805 C00C 1 0.445678 0.576371 0.154666 11.00000 0.02002 0.01462 = 0.01745 -0.00201 -0.00279 -0.00547 C00D 1 0.234104 0.250345 0.436738 11.00000 0.01929 0.01879 = 0.01627 0.00112 0.00113 -0.00818 C00E 1 0.414562 0.200116 0.319871 11.00000 0.01451 0.01966 = 0.01522 -0.00272 -0.00153 -0.00690 C00F 1 0.666988 0.039206 0.176958 11.00000 0.02136 0.01535 = 0.02119 0.00173 -0.00133 -0.00603 C00G 1 0.390021 0.301063 0.285460 11.00000 0.01542 0.01885 = 0.01517 -0.00132 -0.00034 -0.00668 C00H 1 0.713870 0.105509 0.281400 11.00000 0.01903 0.01865 = 0.02366 0.00136 -0.00325 -0.00591 C00I 1 0.400855 0.058111 0.400902 11.00000 0.02504 0.01844 = 0.02427 0.00251 -0.00028 -0.01036 AFIX 43 H00I 2 0.370748 0.019753 0.441816 11.00000 -1.20000 AFIX 0 C00J 1 0.578686 0.012645 0.145437 11.00000 0.02537 0.02362 = 0.02121 -0.00209 -0.00121 -0.01044 AFIX 13 H00J 2 0.495310 0.046309 0.180643 11.00000 -1.20000 AFIX 0 C00K 1 0.243187 0.319549 0.487130 11.00000 0.02483 0.02091 = 0.01654 0.00268 -0.00247 -0.00989 C00L 1 0.782925 0.025597 0.133287 11.00000 0.02457 0.02381 = 0.02183 -0.00104 0.00215 -0.00742 AFIX 43 H00L 2 0.808025 -0.002981 0.083343 11.00000 -1.20000 AFIX 0 C00M 1 0.504472 0.009532 0.347956 11.00000 0.02413 0.01646 = 0.02622 0.00188 -0.00038 -0.00836 AFIX 43 H00M 2 0.561279 -0.068691 0.345641 11.00000 -1.20000 AFIX 0 C00N 1 0.120844 0.247711 0.437819 11.00000 0.02148 0.02236 = 0.02616 -0.00138 0.00037 -0.01049 C00O 1 0.679124 0.144979 0.362591 11.00000 0.02071 0.02587 = 0.02448 -0.00180 -0.00518 -0.00978 AFIX 13 H00O 2 0.593296 0.151492 0.384605 11.00000 -1.20000 AFIX 0 C00P 1 0.289257 0.754152 0.309269 11.00000 0.02210 0.02621 = 0.02871 -0.00812 -0.00343 -0.01085 AFIX 13 H00P 2 0.365600 0.681899 0.293786 11.00000 -1.20000 AFIX 0 C00Q 1 0.051561 0.610517 0.198534 11.00000 0.02146 0.02665 = 0.02327 -0.00400 -0.00774 -0.00857 AFIX 13 H00Q 2 0.129162 0.540711 0.179880 11.00000 -1.20000 AFIX 0 C00R 1 0.827761 0.092793 0.235151 11.00000 0.01914 0.02651 = 0.03158 0.00063 -0.00381 -0.00954 AFIX 43 H00R 2 0.882622 0.111466 0.254114 11.00000 -1.20000 AFIX 0 C00S 1 0.861753 0.053192 0.161801 11.00000 0.01913 0.02885 = 0.02991 0.00138 0.00285 -0.00900 AFIX 43 H00S 2 0.939552 0.044976 0.130989 11.00000 -1.20000 AFIX 0 C00T 1 0.625808 0.509658 0.219056 11.00000 0.02302 0.02718 = 0.02251 0.00098 -0.00609 -0.01258 AFIX 13 H00T 2 0.573370 0.478051 0.255570 11.00000 -1.20000 AFIX 0 C00U 1 0.306427 0.676636 0.065406 11.00000 0.02216 0.02413 = 0.01801 0.00236 -0.00322 -0.00646 AFIX 13 H00U 2 0.258583 0.635155 0.095317 11.00000 -1.20000 AFIX 0 C00V 1 0.136870 0.381229 0.540792 11.00000 0.03291 0.02827 = 0.01969 -0.00502 0.00047 -0.01161 AFIX 43 H00V 2 0.141032 0.428103 0.575622 11.00000 -1.20000 AFIX 0 C00W 1 0.749114 0.410706 0.186711 11.00000 0.02526 0.02896 = 0.02836 0.00191 -0.00709 -0.00917 AFIX 137 H00A 2 0.733352 0.353282 0.165904 11.00000 -1.50000 H00B 2 0.794759 0.376582 0.226599 11.00000 -1.50000 H00C 2 0.798582 0.438576 0.146816 11.00000 -1.50000 AFIX 0 C00X 1 0.365457 0.324053 0.484902 11.00000 0.02713 0.02380 = 0.02023 0.00036 -0.00739 -0.01089 AFIX 13 H00X 2 0.417821 0.302091 0.432931 11.00000 -1.20000 AFIX 0 C00Y 1 0.003694 0.793238 0.262759 11.00000 0.01979 0.02218 = 0.03525 -0.00544 -0.00483 -0.00185 AFIX 43 H00Y 2 -0.081718 0.832164 0.261097 11.00000 -1.20000 AFIX 0 C00Z 1 0.067982 0.831991 0.292906 11.00000 0.02250 0.02163 = 0.03742 -0.00991 -0.00192 -0.00354 AFIX 43 H00Z 2 0.036772 0.903764 0.316834 11.00000 -1.20000 AFIX 0 C010 1 0.025407 0.375901 0.544606 11.00000 0.02840 0.03315 = 0.02785 -0.00744 0.00903 -0.01036 AFIX 43 H010 2 -0.045422 0.416929 0.582633 11.00000 -1.20000 AFIX 0 C011 1 0.017511 0.310751 0.492952 11.00000 0.02146 0.03103 = 0.03518 -0.00399 0.00464 -0.01211 AFIX 43 H011 2 -0.059814 0.308806 0.494989 11.00000 -1.20000 AFIX 0 C012 1 0.603244 0.625301 0.100430 11.00000 0.02584 0.02626 = 0.03417 0.00715 -0.00320 -0.01558 AFIX 43 H012 2 0.679835 0.631451 0.091608 11.00000 -1.20000 AFIX 0 C013 1 -0.036860 0.573471 0.255366 11.00000 0.02668 0.03764 = 0.03128 -0.00212 -0.00766 -0.01724 AFIX 137 H01A 2 -0.113296 0.640653 0.275196 11.00000 -1.50000 H01B 2 0.002729 0.533384 0.296717 11.00000 -1.50000 H01C 2 -0.057080 0.522468 0.230866 11.00000 -1.50000 AFIX 0 C014 1 0.517785 0.670308 0.058497 11.00000 0.02847 0.02794 = 0.03034 0.01063 -0.00192 -0.01392 AFIX 43 H014 2 0.522281 0.714114 0.014225 11.00000 -1.20000 AFIX 0 C015 1 0.350145 0.442826 0.501701 11.00000 0.03890 0.02879 = 0.03726 -0.00111 -0.01085 -0.01778 AFIX 137 H01D 2 0.432284 0.442598 0.493812 11.00000 -1.50000 H01E 2 0.305734 0.463711 0.554019 11.00000 -1.50000 H01F 2 0.302608 0.498239 0.468031 11.00000 -1.50000 AFIX 0 C016 1 0.106121 0.182926 0.379248 11.00000 0.02164 0.03310 = 0.04072 -0.01167 -0.00104 -0.01371 AFIX 13 H016 2 0.189996 0.140142 0.346281 11.00000 -1.20000 AFIX 0 C017 1 0.563571 0.066259 0.068683 11.00000 0.05596 0.05055 = 0.02616 0.00507 -0.01501 -0.03299 AFIX 137 H01G 2 0.641099 0.027959 0.031363 11.00000 -1.50000 H01H 2 0.544065 0.147306 0.071164 11.00000 -1.50000 H01I 2 0.495825 0.058004 0.054142 11.00000 -1.50000 AFIX 0 C018 1 0.766003 0.057142 0.408953 11.00000 0.02852 0.03961 = 0.02905 0.00025 -0.00963 -0.00816 AFIX 137 H01J 2 0.763786 -0.016534 0.405982 11.00000 -1.50000 H01K 2 0.738714 0.082562 0.461518 11.00000 -1.50000 H01L 2 0.851078 0.049217 0.389014 11.00000 -1.50000 AFIX 0 C019 1 0.226463 0.804243 0.079482 11.00000 0.02889 0.02440 = 0.02835 0.00345 -0.00469 -0.00454 AFIX 137 H01M 2 0.272916 0.846777 0.052618 11.00000 -1.50000 H01N 2 0.205154 0.820371 0.133493 11.00000 -1.50000 H01O 2 0.150067 0.827369 0.061356 11.00000 -1.50000 AFIX 0 C01A 1 0.433883 0.236237 0.539040 11.00000 0.03932 0.03255 = 0.03302 0.00564 -0.01806 -0.01429 AFIX 137 H01P 2 0.445656 0.160452 0.525970 11.00000 -1.50000 H01Q 2 0.384734 0.255801 0.590612 11.00000 -1.50000 H01R 2 0.515110 0.236179 0.535233 11.00000 -1.50000 AFIX 0 C01B 1 0.317212 0.852311 0.271668 11.00000 0.03767 0.03974 = 0.03815 -0.00414 0.00007 -0.02550 AFIX 137 H01S 2 0.341157 0.841093 0.217011 11.00000 -1.50000 H01T 2 0.385499 0.854604 0.289424 11.00000 -1.50000 H01U 2 0.242942 0.924311 0.284408 11.00000 -1.50000 AFIX 0 C01C 1 0.334158 0.645347 -0.016851 11.00000 0.03220 0.03996 = 0.01985 -0.00097 -0.00459 -0.00799 AFIX 137 H01V 2 0.376159 0.688929 -0.047792 11.00000 -1.50000 H01W 2 0.256149 0.663224 -0.031755 11.00000 -1.50000 H01X 2 0.388060 0.563697 -0.024083 11.00000 -1.50000 AFIX 0 C01D 1 -0.003440 0.668561 0.131026 11.00000 0.03237 0.04394 = 0.03047 0.00317 -0.01640 -0.01473 AFIX 137 H01Y 2 0.057091 0.688607 0.094590 11.00000 -1.50000 H01Z 2 -0.079383 0.737812 0.147794 11.00000 -1.50000 H013 2 -0.023349 0.616537 0.107344 11.00000 -1.50000 AFIX 0 C01E 1 0.258600 0.760944 0.394476 11.00000 0.03510 0.03818 = 0.02907 -0.00439 -0.00729 -0.01836 AFIX 137 H015 2 0.244255 0.694677 0.415489 11.00000 -1.50000 H017 2 0.183545 0.830817 0.411434 11.00000 -1.50000 H018 2 0.328199 0.761723 0.411537 11.00000 -1.50000 AFIX 0 C01F 1 0.643909 0.594532 0.261277 11.00000 0.02864 0.03862 = 0.04094 -0.00935 -0.01051 -0.01514 AFIX 137 H019 2 0.698719 0.623713 0.227162 11.00000 -1.50000 H020 2 0.681480 0.556349 0.303707 11.00000 -1.50000 H021 2 0.563133 0.657953 0.280032 11.00000 -1.50000 AFIX 0 C01G 1 0.675555 0.262777 0.367455 11.00000 0.04344 0.03332 = 0.03037 -0.00427 -0.00339 -0.02149 AFIX 137 H022 2 0.758274 0.259574 0.345509 11.00000 -1.50000 H023 2 0.650575 0.286681 0.420257 11.00000 -1.50000 H024 2 0.615526 0.317608 0.339717 11.00000 -1.50000 AFIX 0 C01H 1 0.056697 0.096695 0.416007 11.00000 0.04234 0.03715 = 0.07274 -0.01616 0.00175 -0.02505 AFIX 137 H025 2 0.051135 0.054080 0.376925 11.00000 -1.50000 H026 2 -0.026008 0.136900 0.448249 11.00000 -1.50000 H027 2 0.113253 0.043781 0.446430 11.00000 -1.50000 AFIX 0 C01I 1 0.618922 -0.115598 0.141737 11.00000 0.04805 0.02847 = 0.07067 0.00190 -0.01710 -0.02252 AFIX 137 H028 2 0.557295 -0.129855 0.124059 11.00000 -1.50000 H029 2 0.625312 -0.148200 0.191895 11.00000 -1.50000 H02A 2 0.699977 -0.151031 0.106883 11.00000 -1.50000 AFIX 0 C01J 1 0.021795 0.266630 0.330088 11.00000 0.04703 0.05256 = 0.05238 -0.01074 -0.02147 -0.01797 AFIX 137 H02B 2 0.058399 0.317933 0.305136 11.00000 -1.50000 H02C 2 -0.060345 0.311284 0.361561 11.00000 -1.50000 H02D 2 0.013327 0.224278 0.292082 11.00000 -1.50000 AFIX 0 C01K 1 0.246817 0.257812 0.141042 11.00000 0.04164 0.06706 = 0.04698 -0.00840 -0.01268 -0.02808 AFIX 43 H02E 2 0.297624 0.271455 0.167105 11.00000 -1.20000 AFIX 0 C01L 1 0.192936 0.334687 0.088932 11.00000 0.05923 0.04870 = 0.03916 -0.01484 0.00016 -0.01971 AFIX 43 H02F 2 0.207720 0.400869 0.078021 11.00000 -1.20000 AFIX 0 C01M 1 0.226875 0.161103 0.155286 11.00000 0.04385 0.06604 = 0.06228 0.00841 -0.01600 -0.02670 AFIX 43 H02G 2 0.264100 0.107925 0.191256 11.00000 -1.20000 AFIX 0 C01N 1 0.152990 0.140824 0.117575 11.00000 0.04424 0.06617 = 0.07671 -0.01860 -0.00205 -0.03149 AFIX 43 H02H 2 0.141209 0.072961 0.126661 11.00000 -1.20000 AFIX 0 C01O 1 0.096996 0.218541 0.067246 11.00000 0.06512 0.09317 = 0.06986 -0.02834 -0.02711 -0.03280 AFIX 43 H02I 2 0.044137 0.205868 0.042420 11.00000 -1.20000 AFIX 0 C01P 1 0.116959 0.314986 0.052455 11.00000 0.08278 0.07718 = 0.04365 -0.00890 -0.03037 -0.01530 AFIX 43 H02J 2 0.078469 0.368501 0.017017 11.00000 -1.20000 AFIX 0 HKLF 4 REM MaLu146_ref_filter_0komma1_a.res in P-1 REM wR2 = 0.086652, GooF = S = 1.08457, Restrained GooF = 1.08457 for all data REM R1 = 0.032824 for 9871 Fo > 4sig(Fo) and 0.034352 for all 10489 data REM 566 parameters refined using 0 restraints END WGHT 0.0423 1.0079 REM Highest difference peak 0.292, deepest hole -0.449, 1-sigma level 0.045 Q1 1 0.7638 0.1121 0.2592 11.00000 0.05 0.29 Q2 1 0.6963 0.1216 0.3216 11.00000 0.05 0.28 Q3 1 0.4032 0.5728 0.1876 11.00000 0.05 0.27 Q4 1 0.1191 0.2203 0.4041 11.00000 0.05 0.27 Q5 1 0.4216 0.5126 0.1831 11.00000 0.05 0.25 Q6 1 0.5755 0.0867 0.2709 11.00000 0.05 0.25 Q7 1 0.7190 0.0429 0.1523 11.00000 0.05 0.24 Q8 1 0.3213 0.5065 0.2950 11.00000 0.05 0.24 Q9 1 0.5946 0.5819 0.1261 11.00000 0.05 0.24 Q10 1 0.2847 0.4475 0.2423 11.00000 0.05 0.24 Q11 1 0.2957 0.2106 0.4089 11.00000 0.05 0.23 Q12 1 0.4250 0.4326 0.1736 11.00000 0.05 0.23 Q13 1 0.3190 0.6615 0.0263 11.00000 0.05 0.22 Q14 1 0.4705 0.0318 0.3867 11.00000 0.05 0.22 Q15 1 0.6421 0.0708 0.2100 11.00000 0.05 0.22 Q16 1 0.3664 0.5133 0.1592 11.00000 0.05 0.22 Q17 1 0.0963 0.2114 0.1129 11.00000 0.05 0.22 Q18 1 0.6904 0.4601 0.1981 11.00000 0.05 0.22 Q19 1 0.2707 0.7354 0.0690 11.00000 0.05 0.22 Q20 1 0.4210 0.4960 0.2619 11.00000 0.05 0.22 ; _shelx_res_checksum 47540 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.34457(2) 0.51492(2) 0.22332(2) 0.01520(6) Uani 1 1 d . . . . . S002 S 0.26018(3) 0.43225(2) 0.31323(2) 0.01941(7) Uani 1 1 d . . . . . S003 S 0.48048(3) 0.33599(2) 0.20440(2) 0.01745(7) Uani 1 1 d . . . . . N004 N 0.51561(10) 0.09319(9) 0.29624(6) 0.0184(2) Uani 1 1 d . . . . . N005 N 0.08579(10) 0.68535(9) 0.23443(6) 0.0208(2) Uani 1 1 d . . . . . N006 N 0.34388(10) 0.17461(9) 0.38633(6) 0.0187(2) Uani 1 1 d . . . . . N007 N 0.18856(10) 0.74777(9) 0.28265(6) 0.0221(2) Uani 1 1 d . . . . . N008 N 0.55902(10) 0.56801(9) 0.15917(6) 0.0207(2) Uani 1 1 d . . . . . N009 N 0.42147(10) 0.64065(9) 0.09215(6) 0.0216(2) Uani 1 1 d . . . . . C00A C 0.63414(11) 0.07994(10) 0.25076(7) 0.0188(2) Uani 1 1 d . . . . . C00B C 0.20121(11) 0.65572(10) 0.24665(7) 0.0177(2) Uani 1 1 d . . . . . C00C C 0.44568(11) 0.57637(10) 0.15467(7) 0.0182(2) Uani 1 1 d . . . . . C00D C 0.23410(11) 0.25034(10) 0.43674(7) 0.0191(2) Uani 1 1 d . . . . . C00E C 0.41456(11) 0.20012(10) 0.31987(7) 0.0167(2) Uani 1 1 d . . . . . C00F C 0.66699(12) 0.03921(10) 0.17696(7) 0.0207(2) Uani 1 1 d . . . . . C00G C 0.39002(11) 0.30106(10) 0.28546(7) 0.0172(2) Uani 1 1 d . . . . . C00H C 0.71387(12) 0.10551(11) 0.28140(7) 0.0216(3) Uani 1 1 d . . . . . C00I C 0.40085(12) 0.05811(11) 0.40090(8) 0.0233(3) Uani 1 1 d . . . . . H00I H 0.370748 0.019753 0.441816 0.028 Uiso 1 1 calc R U . . . C00J C 0.57869(13) 0.01264(11) 0.14544(7) 0.0240(3) Uani 1 1 d . . . . . H00J H 0.495310 0.046309 0.180643 0.029 Uiso 1 1 calc R U . . . C00K C 0.24319(12) 0.31955(11) 0.48713(7) 0.0213(3) Uani 1 1 d . . . . . C00L C 0.78293(13) 0.02560(11) 0.13329(8) 0.0257(3) Uani 1 1 d . . . . . H00L H 0.808025 -0.002981 0.083343 0.031 Uiso 1 1 calc R U . . . C00M C 0.50447(12) 0.00953(11) 0.34796(8) 0.0235(3) Uani 1 1 d . . . . . H00M H 0.561279 -0.068691 0.345641 0.028 Uiso 1 1 calc R U . . . C00N C 0.12084(12) 0.24771(11) 0.43782(8) 0.0239(3) Uani 1 1 d . . . . . C00O C 0.67912(12) 0.14498(11) 0.36259(7) 0.0236(3) Uani 1 1 d . . . . . H00O H 0.593296 0.151492 0.384605 0.028 Uiso 1 1 calc R U . . . C00P C 0.28926(12) 0.75415(12) 0.30927(8) 0.0253(3) Uani 1 1 d . . . . . H00P H 0.365600 0.681899 0.293786 0.030 Uiso 1 1 calc R U . . . C00Q C 0.05156(12) 0.61052(12) 0.19853(7) 0.0236(3) Uani 1 1 d . . . . . H00Q H 0.129162 0.540711 0.179880 0.028 Uiso 1 1 calc R U . . . C00R C 0.82776(12) 0.09279(12) 0.23515(8) 0.0262(3) Uani 1 1 d . . . . . H00R H 0.882622 0.111466 0.254114 0.031 Uiso 1 1 calc R U . . . C00S C 0.86175(13) 0.05319(12) 0.16180(8) 0.0281(3) Uani 1 1 d . . . . . H00S H 0.939552 0.044976 0.130989 0.034 Uiso 1 1 calc R U . . . C00T C 0.62581(12) 0.50966(11) 0.21906(7) 0.0234(3) Uani 1 1 d . . . . . H00T H 0.573370 0.478051 0.255570 0.028 Uiso 1 1 calc R U . . . C00U C 0.30643(12) 0.67664(11) 0.06541(7) 0.0231(3) Uani 1 1 d . . . . . H00U H 0.258583 0.635155 0.095317 0.028 Uiso 1 1 calc R U . . . C00V C 0.13687(14) 0.38123(12) 0.54079(8) 0.0283(3) Uani 1 1 d . . . . . H00V H 0.141032 0.428103 0.575622 0.034 Uiso 1 1 calc R U . . . C00W C 0.74911(13) 0.41071(12) 0.18671(8) 0.0283(3) Uani 1 1 d . . . . . H00A H 0.733352 0.353282 0.165904 0.042 Uiso 1 1 calc R U . . . H00B H 0.794759 0.376582 0.226599 0.042 Uiso 1 1 calc R U . . . H00C H 0.798582 0.438576 0.146816 0.042 Uiso 1 1 calc R U . . . C00X C 0.36546(13) 0.32405(11) 0.48490(7) 0.0233(3) Uani 1 1 d . . . . . H00X H 0.417821 0.302091 0.432931 0.028 Uiso 1 1 calc R U . . . C00Y C 0.00369(13) 0.79324(12) 0.26276(8) 0.0282(3) Uani 1 1 d . . . . . H00Y H -0.081718 0.832164 0.261097 0.034 Uiso 1 1 calc R U . . . C00Z C 0.06798(13) 0.83199(12) 0.29291(9) 0.0295(3) Uani 1 1 d . . . . . H00Z H 0.036772 0.903764 0.316834 0.035 Uiso 1 1 calc R U . . . C010 C 0.02541(14) 0.37590(13) 0.54461(8) 0.0331(3) Uani 1 1 d . . . . . H010 H -0.045422 0.416929 0.582633 0.040 Uiso 1 1 calc R U . . . C011 C 0.01751(13) 0.31075(13) 0.49295(9) 0.0306(3) Uani 1 1 d . . . . . H011 H -0.059814 0.308806 0.494989 0.037 Uiso 1 1 calc R U . . . C012 C 0.60324(13) 0.62530(12) 0.10043(8) 0.0283(3) Uani 1 1 d . . . . . H012 H 0.679835 0.631451 0.091608 0.034 Uiso 1 1 calc R U . . . C013 C -0.03686(14) 0.57347(13) 0.25537(8) 0.0302(3) Uani 1 1 d . . . . . H01A H -0.113296 0.640653 0.275196 0.045 Uiso 1 1 calc R U . . . H01B H 0.002729 0.533384 0.296717 0.045 Uiso 1 1 calc R U . . . H01C H -0.057080 0.522468 0.230866 0.045 Uiso 1 1 calc R U . . . C014 C 0.51779(13) 0.67031(12) 0.05850(8) 0.0299(3) Uani 1 1 d . . . . . H014 H 0.522281 0.714114 0.014225 0.036 Uiso 1 1 calc R U . . . C015 C 0.35014(15) 0.44283(13) 0.50170(9) 0.0332(3) Uani 1 1 d . . . . . H01D H 0.432284 0.442598 0.493812 0.050 Uiso 1 1 calc R U . . . H01E H 0.305734 0.463711 0.554019 0.050 Uiso 1 1 calc R U . . . H01F H 0.302608 0.498239 0.468031 0.050 Uiso 1 1 calc R U . . . C016 C 0.10612(13) 0.18293(13) 0.37925(9) 0.0313(3) Uani 1 1 d . . . . . H016 H 0.189996 0.140142 0.346281 0.038 Uiso 1 1 calc R U . . . C017 C 0.56357(18) 0.06626(16) 0.06868(9) 0.0397(4) Uani 1 1 d . . . . . H01G H 0.641099 0.027959 0.031363 0.060 Uiso 1 1 calc R U . . . H01H H 0.544065 0.147306 0.071164 0.060 Uiso 1 1 calc R U . . . H01I H 0.495825 0.058004 0.054142 0.060 Uiso 1 1 calc R U . . . C018 C 0.76600(14) 0.05714(14) 0.40895(9) 0.0341(3) Uani 1 1 d . . . . . H01J H 0.763786 -0.016534 0.405982 0.051 Uiso 1 1 calc R U . . . H01K H 0.738714 0.082562 0.461518 0.051 Uiso 1 1 calc R U . . . H01L H 0.851078 0.049217 0.389014 0.051 Uiso 1 1 calc R U . . . C019 C 0.22646(14) 0.80424(12) 0.07948(8) 0.0303(3) Uani 1 1 d . . . . . H01M H 0.272916 0.846777 0.052618 0.045 Uiso 1 1 calc R U . . . H01N H 0.205154 0.820371 0.133493 0.045 Uiso 1 1 calc R U . . . H01O H 0.150067 0.827369 0.061356 0.045 Uiso 1 1 calc R U . . . C01A C 0.43388(15) 0.23624(13) 0.53904(9) 0.0339(3) Uani 1 1 d . . . . . H01P H 0.445656 0.160452 0.525970 0.051 Uiso 1 1 calc R U . . . H01Q H 0.384734 0.255801 0.590612 0.051 Uiso 1 1 calc R U . . . H01R H 0.515110 0.236179 0.535233 0.051 Uiso 1 1 calc R U . . . C01B C 0.31721(16) 0.85231(14) 0.27167(9) 0.0365(3) Uani 1 1 d . . . . . H01S H 0.341157 0.841093 0.217011 0.055 Uiso 1 1 calc R U . . . H01T H 0.385499 0.854604 0.289424 0.055 Uiso 1 1 calc R U . . . H01U H 0.242942 0.924311 0.284408 0.055 Uiso 1 1 calc R U . . . C01C C 0.33416(15) 0.64535(14) -0.01685(8) 0.0335(3) Uani 1 1 d . . . . . H01V H 0.376159 0.688929 -0.047792 0.050 Uiso 1 1 calc R U . . . H01W H 0.256149 0.663224 -0.031755 0.050 Uiso 1 1 calc R U . . . H01X H 0.388060 0.563697 -0.024083 0.050 Uiso 1 1 calc R U . . . C01D C -0.00344(15) 0.66856(14) 0.13103(9) 0.0346(3) Uani 1 1 d . . . . . H01Y H 0.057091 0.688607 0.094590 0.052 Uiso 1 1 calc R U . . . H01Z H -0.079383 0.737812 0.147794 0.052 Uiso 1 1 calc R U . . . H013 H -0.023349 0.616537 0.107344 0.052 Uiso 1 1 calc R U . . . C01E C 0.25860(15) 0.76094(14) 0.39448(8) 0.0327(3) Uani 1 1 d . . . . . H015 H 0.244255 0.694677 0.415489 0.049 Uiso 1 1 calc R U . . . H017 H 0.183545 0.830817 0.411434 0.049 Uiso 1 1 calc R U . . . H018 H 0.328199 0.761723 0.411537 0.049 Uiso 1 1 calc R U . . . C01F C 0.64391(14) 0.59453(14) 0.26128(9) 0.0345(3) Uani 1 1 d . . . . . H019 H 0.698719 0.623713 0.227162 0.052 Uiso 1 1 calc R U . . . H020 H 0.681480 0.556349 0.303707 0.052 Uiso 1 1 calc R U . . . H021 H 0.563133 0.657953 0.280032 0.052 Uiso 1 1 calc R U . . . C01G C 0.67555(16) 0.26278(13) 0.36745(9) 0.0344(3) Uani 1 1 d . . . . . H022 H 0.758274 0.259574 0.345509 0.052 Uiso 1 1 calc R U . . . H023 H 0.650575 0.286681 0.420257 0.052 Uiso 1 1 calc R U . . . H024 H 0.615526 0.317608 0.339717 0.052 Uiso 1 1 calc R U . . . C01H C 0.05670(18) 0.09670(16) 0.41601(12) 0.0492(5) Uani 1 1 d . . . . . H025 H 0.051135 0.054080 0.376925 0.074 Uiso 1 1 calc R U . . . H026 H -0.026008 0.136900 0.448249 0.074 Uiso 1 1 calc R U . . . H027 H 0.113253 0.043781 0.446430 0.074 Uiso 1 1 calc R U . . . C01I C 0.61892(18) -0.11560(14) 0.14174(12) 0.0461(4) Uani 1 1 d . . . . . H028 H 0.557295 -0.129855 0.124059 0.069 Uiso 1 1 calc R U . . . H029 H 0.625312 -0.148200 0.191895 0.069 Uiso 1 1 calc R U . . . H02A H 0.699977 -0.151031 0.106883 0.069 Uiso 1 1 calc R U . . . C01J C 0.02180(18) 0.26663(17) 0.33009(11) 0.0491(4) Uani 1 1 d . . . . . H02B H 0.058399 0.317933 0.305136 0.074 Uiso 1 1 calc R U . . . H02C H -0.060345 0.311284 0.361561 0.074 Uiso 1 1 calc R U . . . H02D H 0.013327 0.224278 0.292082 0.074 Uiso 1 1 calc R U . . . C01K C 0.24682(18) 0.25781(18) 0.14104(11) 0.0489(4) Uani 1 1 d . . . . . H02E H 0.297624 0.271455 0.167105 0.059 Uiso 1 1 calc R U . . . C01L C 0.1929(2) 0.33469(17) 0.08893(11) 0.0512(5) Uani 1 1 d . . . . . H02F H 0.207720 0.400869 0.078021 0.061 Uiso 1 1 calc R U . . . C01M C 0.22687(19) 0.1611(2) 0.15529(13) 0.0560(5) Uani 1 1 d . . . . . H02G H 0.264100 0.107925 0.191256 0.067 Uiso 1 1 calc R U . . . C01N C 0.15299(19) 0.1408(2) 0.11757(14) 0.0601(6) Uani 1 1 d . . . . . H02H H 0.141209 0.072961 0.126661 0.072 Uiso 1 1 calc R U . . . C01O C 0.0970(2) 0.2185(2) 0.06725(14) 0.0719(7) Uani 1 1 d . . . . . H02I H 0.044137 0.205868 0.042420 0.086 Uiso 1 1 calc R U . . . C01P C 0.1170(3) 0.3150(2) 0.05245(13) 0.0710(7) Uani 1 1 d . . . . . H02J H 0.078469 0.368501 0.017017 0.085 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 0.01536(11) 0.01504(11) 0.01357(11) -0.00069(8) -0.00154(8) -0.00569(8) S002 0.01645(14) 0.01797(14) 0.01748(14) 0.00142(11) 0.00123(11) -0.00440(11) S003 0.01725(14) 0.01596(14) 0.01577(14) -0.00043(10) 0.00066(10) -0.00610(11) N004 0.0177(5) 0.0154(5) 0.0193(5) -0.0004(4) 0.0001(4) -0.0067(4) N005 0.0180(5) 0.0199(5) 0.0220(5) -0.0026(4) -0.0048(4) -0.0051(4) N006 0.0177(5) 0.0174(5) 0.0182(5) 0.0011(4) 0.0005(4) -0.0076(4) N007 0.0195(5) 0.0190(5) 0.0255(5) -0.0058(4) -0.0027(4) -0.0060(4) N008 0.0204(5) 0.0210(5) 0.0220(5) 0.0013(4) -0.0029(4) -0.0111(4) N009 0.0211(5) 0.0202(5) 0.0203(5) 0.0032(4) -0.0024(4) -0.0075(4) C00A 0.0168(6) 0.0145(5) 0.0208(6) 0.0016(4) -0.0004(5) -0.0050(4) C00B 0.0190(6) 0.0189(6) 0.0146(5) 0.0001(4) -0.0028(4) -0.0080(5) C00C 0.0200(6) 0.0146(5) 0.0175(6) -0.0020(4) -0.0028(5) -0.0055(5) C00D 0.0193(6) 0.0188(6) 0.0163(6) 0.0011(4) 0.0011(5) -0.0082(5) C00E 0.0145(5) 0.0197(6) 0.0152(5) -0.0027(4) -0.0015(4) -0.0069(5) C00F 0.0214(6) 0.0154(6) 0.0212(6) 0.0017(5) -0.0013(5) -0.0060(5) C00G 0.0154(5) 0.0188(6) 0.0152(5) -0.0013(4) -0.0003(4) -0.0067(5) C00H 0.0190(6) 0.0187(6) 0.0237(6) 0.0014(5) -0.0033(5) -0.0059(5) C00I 0.0250(6) 0.0184(6) 0.0243(6) 0.0025(5) -0.0003(5) -0.0104(5) C00J 0.0254(6) 0.0236(6) 0.0212(6) -0.0021(5) -0.0012(5) -0.0104(5) C00K 0.0248(6) 0.0209(6) 0.0165(6) 0.0027(5) -0.0025(5) -0.0099(5) C00L 0.0246(7) 0.0238(6) 0.0218(6) -0.0010(5) 0.0022(5) -0.0074(5) C00M 0.0241(6) 0.0165(6) 0.0262(7) 0.0019(5) -0.0004(5) -0.0084(5) C00N 0.0215(6) 0.0224(6) 0.0262(7) -0.0014(5) 0.0004(5) -0.0105(5) C00O 0.0207(6) 0.0259(6) 0.0245(6) -0.0018(5) -0.0052(5) -0.0098(5) C00P 0.0221(6) 0.0262(7) 0.0287(7) -0.0081(5) -0.0034(5) -0.0108(5) C00Q 0.0215(6) 0.0267(6) 0.0233(6) -0.0040(5) -0.0077(5) -0.0086(5) C00R 0.0191(6) 0.0265(7) 0.0316(7) 0.0006(5) -0.0038(5) -0.0095(5) C00S 0.0191(6) 0.0289(7) 0.0299(7) 0.0014(6) 0.0029(5) -0.0090(5) C00T 0.0230(6) 0.0272(7) 0.0225(6) 0.0010(5) -0.0061(5) -0.0126(5) C00U 0.0222(6) 0.0241(6) 0.0180(6) 0.0024(5) -0.0032(5) -0.0065(5) C00V 0.0329(7) 0.0283(7) 0.0197(6) -0.0050(5) 0.0005(5) -0.0116(6) C00W 0.0253(7) 0.0290(7) 0.0284(7) 0.0019(5) -0.0071(5) -0.0092(6) C00X 0.0271(7) 0.0238(6) 0.0202(6) 0.0004(5) -0.0074(5) -0.0109(5) C00Y 0.0198(6) 0.0222(6) 0.0352(7) -0.0054(5) -0.0048(5) -0.0018(5) C00Z 0.0225(7) 0.0216(6) 0.0374(8) -0.0099(6) -0.0019(6) -0.0035(5) C010 0.0284(7) 0.0332(8) 0.0279(7) -0.0074(6) 0.0090(6) -0.0104(6) C011 0.0215(7) 0.0310(7) 0.0352(8) -0.0040(6) 0.0046(6) -0.0121(6) C012 0.0258(7) 0.0263(7) 0.0342(7) 0.0071(6) -0.0032(6) -0.0156(6) C013 0.0267(7) 0.0376(8) 0.0313(7) -0.0021(6) -0.0077(6) -0.0172(6) C014 0.0285(7) 0.0279(7) 0.0303(7) 0.0106(6) -0.0019(6) -0.0139(6) C015 0.0389(8) 0.0288(7) 0.0373(8) -0.0011(6) -0.0109(7) -0.0178(6) C016 0.0216(7) 0.0331(7) 0.0407(8) -0.0117(6) -0.0010(6) -0.0137(6) C017 0.0560(10) 0.0505(10) 0.0262(7) 0.0051(7) -0.0150(7) -0.0330(9) C018 0.0285(7) 0.0396(8) 0.0290(7) 0.0003(6) -0.0096(6) -0.0082(6) C019 0.0289(7) 0.0244(7) 0.0283(7) 0.0035(5) -0.0047(6) -0.0045(6) C01A 0.0393(8) 0.0325(8) 0.0330(8) 0.0056(6) -0.0181(7) -0.0143(7) C01B 0.0377(8) 0.0397(8) 0.0382(8) -0.0041(7) 0.0001(7) -0.0255(7) C01C 0.0322(8) 0.0400(8) 0.0199(7) -0.0010(6) -0.0046(6) -0.0080(6) C01D 0.0324(8) 0.0439(9) 0.0305(8) 0.0032(6) -0.0164(6) -0.0147(7) C01E 0.0351(8) 0.0382(8) 0.0291(7) -0.0044(6) -0.0073(6) -0.0184(7) C01F 0.0286(7) 0.0386(8) 0.0409(8) -0.0094(7) -0.0105(6) -0.0151(6) C01G 0.0434(9) 0.0333(8) 0.0304(8) -0.0043(6) -0.0034(6) -0.0215(7) C01H 0.0423(10) 0.0371(9) 0.0727(13) -0.0162(9) 0.0017(9) -0.0251(8) C01I 0.0481(10) 0.0285(8) 0.0707(13) 0.0019(8) -0.0171(9) -0.0225(7) C01J 0.0470(10) 0.0526(11) 0.0524(11) -0.0107(9) -0.0215(9) -0.0180(9) C01K 0.0416(10) 0.0671(12) 0.0470(10) -0.0084(9) -0.0127(8) -0.0281(9) C01L 0.0592(12) 0.0487(11) 0.0392(10) -0.0148(8) 0.0002(8) -0.0197(9) C01M 0.0438(10) 0.0660(13) 0.0623(13) 0.0084(10) -0.0160(9) -0.0267(10) C01N 0.0442(11) 0.0662(13) 0.0767(15) -0.0186(11) -0.0020(10) -0.0315(10) C01O 0.0651(14) 0.0932(19) 0.0699(15) -0.0283(14) -0.0271(12) -0.0328(13) C01P 0.0828(17) 0.0772(16) 0.0437(11) -0.0089(11) -0.0304(11) -0.0153(13) 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 C00C 96.26(5) . . ? C00B Ni01 S002 90.17(4) . . ? C00C Ni01 S002 168.44(4) . . ? C00B Ni01 S003 167.35(4) . . ? C00C Ni01 S003 95.39(4) . . ? S002 Ni01 S003 79.199(13) . . ? C00G S002 Ni01 88.80(4) . . ? C00G S003 Ni01 87.97(4) . . ? C00M N004 C00E 109.00(10) . . ? C00M N004 C00A 121.33(10) . . ? C00E N004 C00A 124.17(10) . . ? C00B N005 C00Y 111.12(11) . . ? C00B N005 C00Q 124.39(10) . . ? C00Y N005 C00Q 124.45(11) . . ? C00I N006 C00E 109.38(10) . . ? C00I N006 C00D 121.39(10) . . ? C00E N006 C00D 129.16(10) . . ? C00B N007 C00Z 111.11(11) . . ? C00B N007 C00P 123.85(11) . . ? C00Z N007 C00P 125.01(11) . . ? C00C N008 C012 110.92(11) . . ? C00C N008 C00T 125.62(11) . . ? C012 N008 C00T 123.43(11) . . ? C00C N009 C014 111.29(11) . . ? C00C N009 C00U 124.24(11) . . ? C014 N009 C00U 124.45(11) . . ? C00H C00A C00F 122.21(11) . . ? C00H C00A N004 119.58(11) . . ? C00F C00A N004 118.20(11) . . ? N007 C00B N005 103.97(10) . . ? N007 C00B Ni01 128.00(9) . . ? N005 C00B Ni01 127.96(9) . . ? N009 C00C N008 103.83(10) . . ? N009 C00C Ni01 129.10(9) . . ? N008 C00C Ni01 127.05(9) . . ? C00N C00D C00K 121.32(12) . . ? C00N C00D N006 118.50(11) . . ? C00K C00D N006 120.05(11) . . ? C00G C00E N006 128.21(11) . . ? C00G C00E N004 127.72(11) . . ? N006 C00E N004 104.03(10) . . ? C00L C00F C00A 117.85(12) . . ? C00L C00F C00J 121.20(12) . . ? C00A C00F C00J 120.95(11) . . ? C00E C00G S002 127.25(9) . . ? C00E C00G S003 128.88(9) . . ? S002 C00G S003 103.84(6) . . ? C00R C00H C00A 117.90(12) . . ? C00R C00H C00O 120.50(12) . . ? C00A C00H C00O 121.60(11) . . ? C00M C00I N006 108.87(11) . . ? C00M C00I H00I 125.6 . . ? N006 C00I H00I 125.6 . . ? C00F C00J C017 112.12(12) . . ? C00F C00J C01I 111.45(12) . . ? C017 C00J C01I 110.59(13) . . ? C00F C00J H00J 107.5 . . ? C017 C00J H00J 107.5 . . ? C01I C00J H00J 107.5 . . ? C00V C00K C00D 117.80(12) . . ? C00V C00K C00X 120.90(12) . . ? C00D C00K C00X 121.26(11) . . ? C00S C00L C00F 120.88(13) . . ? C00S C00L H00L 119.6 . . ? C00F C00L H00L 119.6 . . ? C00I C00M N004 108.70(11) . . ? C00I C00M H00M 125.6 . . ? N004 C00M H00M 125.6 . . ? C011 C00N C00D 118.37(13) . . ? C011 C00N C016 119.39(12) . . ? C00D C00N C016 122.19(12) . . ? C00H C00O C01G 111.46(11) . . ? C00H C00O C018 111.16(11) . . ? C01G C00O C018 111.68(12) . . ? C00H C00O H00O 107.4 . . ? C01G C00O H00O 107.4 . . ? C018 C00O H00O 107.4 . . ? N007 C00P C01E 110.37(11) . . ? N007 C00P C01B 110.52(12) . . ? C01E C00P C01B 113.07(12) . . ? N007 C00P H00P 107.5 . . ? C01E C00P H00P 107.5 . . ? C01B C00P H00P 107.5 . . ? N005 C00Q C013 110.57(11) . . ? N005 C00Q C01D 110.97(12) . . ? C013 C00Q C01D 111.53(12) . . ? N005 C00Q H00Q 107.9 . . ? C013 C00Q H00Q 107.9 . . ? C01D C00Q H00Q 107.9 . . ? C00S C00R C00H 120.76(13) . . ? C00S C00R H00R 119.6 . . ? C00H C00R H00R 119.6 . . ? C00L C00S C00R 120.36(12) . . ? C00L C00S H00S 119.8 . . ? C00R C00S H00S 119.8 . . ? N008 C00T C00W 110.69(11) . . ? N008 C00T C01F 110.24(11) . . ? C00W C00T C01F 111.72(11) . . ? N008 C00T H00T 108.0 . . ? C00W C00T H00T 108.0 . . ? C01F C00T H00T 108.0 . . ? N009 C00U C01C 111.26(11) . . ? N009 C00U C019 110.15(11) . . ? C01C C00U C019 111.74(11) . . ? N009 C00U H00U 107.8 . . ? C01C C00U H00U 107.8 . . ? C019 C00U H00U 107.8 . . ? C010 C00V C00K 121.55(13) . . ? C010 C00V H00V 119.2 . . ? C00K C00V H00V 119.2 . . ? C00T C00W H00A 109.5 . . ? C00T C00W H00B 109.5 . . ? H00A C00W H00B 109.5 . . ? C00T C00W H00C 109.5 . . ? H00A C00W H00C 109.5 . . ? H00B C00W H00C 109.5 . . ? C00K C00X C01A 109.69(11) . . ? C00K C00X C015 113.14(12) . . ? C01A C00X C015 110.87(12) . . ? C00K C00X H00X 107.6 . . ? C01A C00X H00X 107.6 . . ? C015 C00X H00X 107.6 . . ? C00Z C00Y N005 106.73(12) . . ? C00Z C00Y H00Y 126.6 . . ? N005 C00Y H00Y 126.6 . . ? C00Y C00Z N007 107.08(12) . . ? C00Y C00Z H00Z 126.5 . . ? N007 C00Z H00Z 126.5 . . ? C011 C010 C00V 119.65(13) . . ? C011 C010 H010 120.2 . . ? C00V C010 H010 120.2 . . ? C010 C011 C00N 121.20(13) . . ? C010 C011 H011 119.4 . . ? C00N C011 H011 119.4 . . ? C014 C012 N008 107.19(12) . . ? C014 C012 H012 126.4 . . ? N008 C012 H012 126.4 . . ? C00Q C013 H01A 109.5 . . ? C00Q C013 H01B 109.5 . . ? H01A C013 H01B 109.5 . . ? C00Q C013 H01C 109.5 . . ? H01A C013 H01C 109.5 . . ? H01B C013 H01C 109.5 . . ? C012 C014 N009 106.77(12) . . ? C012 C014 H014 126.6 . . ? N009 C014 H014 126.6 . . ? C00X C015 H01D 109.5 . . ? C00X C015 H01E 109.5 . . ? H01D C015 H01E 109.5 . . ? C00X C015 H01F 109.5 . . ? H01D C015 H01F 109.5 . . ? H01E C015 H01F 109.5 . . ? C00N C016 C01H 111.17(14) . . ? C00N C016 C01J 109.89(13) . . ? C01H C016 C01J 111.48(14) . . ? C00N C016 H016 108.1 . . ? C01H C016 H016 108.1 . . ? C01J C016 H016 108.1 . . ? C00J C017 H01G 109.5 . . ? C00J C017 H01H 109.5 . . ? H01G C017 H01H 109.5 . . ? C00J C017 H01I 109.5 . . ? H01G C017 H01I 109.5 . . ? H01H C017 H01I 109.5 . . ? C00O C018 H01J 109.5 . . ? C00O C018 H01K 109.5 . . ? H01J C018 H01K 109.5 . . ? C00O C018 H01L 109.5 . . ? H01J C018 H01L 109.5 . . ? H01K C018 H01L 109.5 . . ? C00U C019 H01M 109.5 . . ? C00U C019 H01N 109.5 . . ? H01M C019 H01N 109.5 . . ? C00U C019 H01O 109.5 . . ? H01M C019 H01O 109.5 . . ? H01N C019 H01O 109.5 . . ? C00X C01A H01P 109.5 . . ? C00X C01A H01Q 109.5 . . ? H01P C01A H01Q 109.5 . . ? C00X C01A H01R 109.5 . . ? H01P C01A H01R 109.5 . . ? H01Q C01A H01R 109.5 . . ? C00P C01B H01S 109.5 . . ? C00P C01B H01T 109.5 . . ? H01S C01B H01T 109.5 . . ? C00P C01B H01U 109.5 . . ? H01S C01B H01U 109.5 . . ? H01T C01B H01U 109.5 . . ? C00U C01C H01V 109.5 . . ? C00U C01C H01W 109.5 . . ? H01V C01C H01W 109.5 . . ? C00U C01C H01X 109.5 . . ? H01V C01C H01X 109.5 . . ? H01W C01C H01X 109.5 . . ? C00Q C01D H01Y 109.5 . . ? C00Q C01D H01Z 109.5 . . ? H01Y C01D H01Z 109.5 . . ? C00Q C01D H013 109.5 . . ? H01Y C01D H013 109.5 . . ? H01Z C01D H013 109.5 . . ? C00P C01E H015 109.5 . . ? C00P C01E H017 109.5 . . ? H015 C01E H017 109.5 . . ? C00P C01E H018 109.5 . . ? H015 C01E H018 109.5 . . ? H017 C01E H018 109.5 . . ? C00T C01F H019 109.5 . . ? C00T C01F H020 109.5 . . ? H019 C01F H020 109.5 . . ? C00T C01F H021 109.5 . . ? H019 C01F H021 109.5 . . ? H020 C01F H021 109.5 . . ? C00O C01G H022 109.5 . . ? C00O C01G H023 109.5 . . ? H022 C01G H023 109.5 . . ? C00O C01G H024 109.5 . . ? H022 C01G H024 109.5 . . ? H023 C01G H024 109.5 . . ? C016 C01H H025 109.5 . . ? C016 C01H H026 109.5 . . ? H025 C01H H026 109.5 . . ? C016 C01H H027 109.5 . . ? H025 C01H H027 109.5 . . ? H026 C01H H027 109.5 . . ? C00J C01I H028 109.5 . . ? C00J C01I H029 109.5 . . ? H028 C01I H029 109.5 . . ? C00J C01I H02A 109.5 . . ? H028 C01I H02A 109.5 . . ? H029 C01I H02A 109.5 . . ? C016 C01J H02B 109.5 . . ? C016 C01J H02C 109.5 . . ? H02B C01J H02C 109.5 . . ? C016 C01J H02D 109.5 . . ? H02B C01J H02D 109.5 . . ? H02C C01J H02D 109.5 . . ? C01L C01K C01M 119.75(18) . . ? C01L C01K H02E 120.1 . . ? C01M C01K H02E 120.1 . . ? C01K C01L C01P 119.6(2) . . ? C01K C01L H02F 120.2 . . ? C01P C01L H02F 120.2 . . ? C01K C01M C01N 120.4(2) . . ? C01K C01M H02G 119.8 . . ? C01N C01M H02G 119.8 . . ? C01O C01N C01M 119.8(2) . . ? C01O C01N H02H 120.1 . . ? C01M C01N H02H 120.1 . . ? C01N C01O C01P 120.1(2) . . ? C01N C01O H02I 120.0 . . ? C01P C01O H02I 120.0 . . ? C01O C01P C01L 120.3(2) . . ? C01O C01P H02J 119.8 . . ? C01L C01P H02J 119.8 . . ? 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 1.9031(12) . ? Ni01 C00C 1.9173(13) . ? Ni01 S002 2.1792(3) . ? Ni01 S003 2.1985(3) . ? S002 C00G 1.7682(12) . ? S003 C00G 1.7768(12) . ? N004 C00M 1.4041(16) . ? N004 C00E 1.4216(15) . ? N004 C00A 1.4353(16) . ? N005 C00B 1.3625(16) . ? N005 C00Y 1.3856(17) . ? N005 C00Q 1.4748(16) . ? N006 C00I 1.3974(16) . ? N006 C00E 1.4169(15) . ? N006 C00D 1.4358(15) . ? N007 C00B 1.3580(16) . ? N007 C00Z 1.3844(17) . ? N007 C00P 1.4668(17) . ? N008 C00C 1.3663(16) . ? N008 C012 1.3874(17) . ? N008 C00T 1.4755(17) . ? N009 C00C 1.3642(16) . ? N009 C014 1.3865(17) . ? N009 C00U 1.4683(17) . ? C00A C00H 1.4011(18) . ? C00A C00F 1.4018(18) . ? C00D C00N 1.3977(18) . ? C00D C00K 1.4067(18) . ? C00E C00G 1.3434(17) . ? C00F C00L 1.3965(18) . ? C00F C00J 1.5127(19) . ? C00H C00R 1.3962(18) . ? C00H C00O 1.5211(18) . ? C00I C00M 1.3347(19) . ? C00I H00I 0.9500 . ? C00J C017 1.523(2) . ? C00J C01I 1.527(2) . ? C00J H00J 1.0000 . ? C00K C00V 1.3916(19) . ? C00K C00X 1.5146(19) . ? C00L C00S 1.384(2) . ? C00L H00L 0.9500 . ? C00M H00M 0.9500 . ? C00N C011 1.3928(19) . ? C00N C016 1.5168(19) . ? C00O C01G 1.5284(19) . ? C00O C018 1.5322(19) . ? C00O H00O 1.0000 . ? C00P C01E 1.517(2) . ? C00P C01B 1.525(2) . ? C00P H00P 1.0000 . ? C00Q C013 1.518(2) . ? C00Q C01D 1.5261(19) . ? C00Q H00Q 1.0000 . ? C00R C00S 1.388(2) . ? C00R H00R 0.9500 . ? C00S H00S 0.9500 . ? C00T C00W 1.5229(19) . ? C00T C01F 1.5284(19) . ? C00T H00T 1.0000 . ? C00U C01C 1.5188(18) . ? C00U C019 1.5290(19) . ? C00U H00U 1.0000 . ? C00V C010 1.382(2) . ? C00V H00V 0.9500 . ? C00W H00A 0.9800 . ? C00W H00B 0.9800 . ? C00W H00C 0.9800 . ? C00X C01A 1.5292(19) . ? C00X C015 1.5302(19) . ? C00X H00X 1.0000 . ? C00Y C00Z 1.338(2) . ? C00Y H00Y 0.9500 . ? C00Z H00Z 0.9500 . ? C010 C011 1.378(2) . ? C010 H010 0.9500 . ? C011 H011 0.9500 . ? C012 C014 1.339(2) . ? C012 H012 0.9500 . ? C013 H01A 0.9800 . ? C013 H01B 0.9800 . ? C013 H01C 0.9800 . ? C014 H014 0.9500 . ? C015 H01D 0.9800 . ? C015 H01E 0.9800 . ? C015 H01F 0.9800 . ? C016 C01H 1.527(2) . ? C016 C01J 1.530(2) . ? C016 H016 1.0000 . ? C017 H01G 0.9800 . ? C017 H01H 0.9800 . ? C017 H01I 0.9800 . ? C018 H01J 0.9800 . ? C018 H01K 0.9800 . ? C018 H01L 0.9800 . ? C019 H01M 0.9800 . ? C019 H01N 0.9800 . ? C019 H01O 0.9800 . ? C01A H01P 0.9800 . ? C01A H01Q 0.9800 . ? C01A H01R 0.9800 . ? C01B H01S 0.9800 . ? C01B H01T 0.9800 . ? C01B H01U 0.9800 . ? C01C H01V 0.9800 . ? C01C H01W 0.9800 . ? C01C H01X 0.9800 . ? C01D H01Y 0.9800 . ? C01D H01Z 0.9800 . ? C01D H013 0.9800 . ? C01E H015 0.9800 . ? C01E H017 0.9800 . ? C01E H018 0.9800 . ? C01F H019 0.9800 . ? C01F H020 0.9800 . ? C01F H021 0.9800 . ? C01G H022 0.9800 . ? C01G H023 0.9800 . ? C01G H024 0.9800 . ? C01H H025 0.9800 . ? C01H H026 0.9800 . ? C01H H027 0.9800 . ? C01I H028 0.9800 . ? C01I H029 0.9800 . ? C01I H02A 0.9800 . ? C01J H02B 0.9800 . ? C01J H02C 0.9800 . ? C01J H02D 0.9800 . ? C01K C01L 1.375(3) . ? C01K C01M 1.375(3) . ? C01K H02E 0.9500 . ? C01L C01P 1.385(3) . ? C01L H02F 0.9500 . ? C01M C01N 1.382(3) . ? C01M H02G 0.9500 . ? C01N C01O 1.365(4) . ? C01N H02H 0.9500 . ? C01O C01P 1.373(4) . ? C01O H02I 0.9500 . ? C01P H02J 0.9500 . ?