#------------------------------------------------------------------------------ #$Date: 2025-02-12 01:08:47 +0200 (Wed, 12 Feb 2025) $ #$Revision: 297685 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573879.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_1573879 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 'C42 H62 N2 Ni S4, C6 H6' _chemical_formula_sum 'C48 H68 N2 Ni S4' _chemical_formula_weight 859.99 _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_block_doi 10.5517/ccdc.csd.cc2lwp28 _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 94.4900(10) _cell_angle_beta 97.7310(10) _cell_angle_gamma 97.2310(10) _cell_formula_units_Z 1 _cell_length_a 8.83580(10) _cell_length_b 9.0954(2) _cell_length_c 14.2686(2) _cell_measurement_reflns_used 18640 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 77.1710 _cell_measurement_theta_min 3.1820 _cell_volume 1121.94(3) _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 0.990 _diffrn_measured_fraction_theta_max 0.963 _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 0.0374 _diffrn_reflns_av_unetI/netI 0.0222 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 20196 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 72.000 _diffrn_reflns_theta_max 77.339 _diffrn_reflns_theta_min 4.924 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 2.616 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.468 _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 red _exptl_crystal_density_diffrn 1.273 _exptl_crystal_description block _exptl_crystal_F_000 462 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.110 _refine_diff_density_max 0.363 _refine_diff_density_min -0.422 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 258 _refine_ls_number_reflns 4581 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0304 _refine_ls_R_factor_gt 0.0299 _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^)+(0.0463P)^2^+0.5566P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0804 _refine_ls_wR_factor_ref 0.0808 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4462 _reflns_number_total 4581 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08449g2.cif _cod_data_source_block Compound_3a _cod_database_code 1573879 _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_estimated_absorpt_t_min 0.528 _shelx_estimated_absorpt_t_max 0.762 _shelx_res_file ; TITL MaLu080_ref_a.res in P-1 MaLu080_ref_a.res created by SHELXL-2018/3 at 16:35:01 on 22-Nov-2022 REM Old TITL MaLu080_ref in P-1 REM SHELXT solution in P-1 REM R1 0.082, Rweak 0.005, Alpha 0.044, Orientation as input REM Formula found by SHELXT: C48 N2 S4 Ni CELL 1.54184 8.8358 9.0954 14.2686 94.490 97.731 97.231 ZERR 1.000 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H N S NI UNIT 48 68 2 4 1 TEMP -173 SIZE 0.11 0.14 0.28 L.S. 10 BOND $H LIST 4 ACTA 144 FMAP 2 PLAN 20 OMIT 10 -6 1 WGHT 0.046300 0.556600 FVAR 0.80826 NI01 5 0.500000 0.000000 0.000000 10.50000 0.01350 0.01161 = 0.01214 -0.00139 0.00281 0.00241 S002 4 0.272966 0.020441 0.035640 11.00000 0.01363 0.01401 = 0.01659 -0.00355 0.00279 0.00030 S003 4 0.550806 0.193666 0.106134 11.00000 0.01209 0.01394 = 0.01533 -0.00301 0.00283 0.00164 N004 3 0.333079 0.394575 0.218108 11.00000 0.01222 0.01180 = 0.01095 0.00045 0.00182 0.00296 C005 1 0.604665 0.516622 0.249393 11.00000 0.01559 0.01129 = 0.01253 -0.00003 0.00407 0.00301 C006 1 0.777059 0.444366 0.379295 11.00000 0.01276 0.02139 = 0.01525 0.00071 0.00028 0.00328 AFIX 43 H006 2 0.876346 0.455450 0.416226 11.00000 -1.20000 AFIX 0 C007 1 0.486668 0.411790 0.271263 11.00000 0.01314 0.01150 = 0.00989 -0.00128 0.00160 0.00323 C008 1 0.093612 0.255125 0.147725 11.00000 0.01213 0.01628 = 0.01254 0.00138 0.00265 0.00212 C009 1 0.270445 0.271722 0.158307 11.00000 0.01286 0.01214 = 0.00935 0.00334 0.00122 0.00121 C00A 1 0.659580 0.340349 0.399013 11.00000 0.01731 0.01835 = 0.01244 0.00390 0.00180 0.00458 AFIX 43 H00A 2 0.679958 0.279845 0.449319 11.00000 -1.20000 AFIX 0 C00B 1 0.068027 0.375523 0.223958 11.00000 0.01366 0.02029 = 0.01437 -0.00043 0.00351 0.00383 AFIX 23 H00B 2 -0.022540 0.423804 0.201119 11.00000 -1.20000 H00C 2 0.049386 0.330400 0.283014 11.00000 -1.20000 AFIX 0 C00C 1 0.213893 0.490229 0.242914 11.00000 0.01387 0.01737 = 0.01504 -0.00111 0.00227 0.00633 C00D 1 0.582708 0.613650 0.168050 11.00000 0.01675 0.01471 = 0.01670 0.00567 0.00326 0.00275 AFIX 13 H00D 2 0.475361 0.585040 0.133741 11.00000 -1.20000 AFIX 0 C00E 1 0.202961 0.617462 0.178422 11.00000 0.01812 0.01650 = 0.02636 0.00301 0.00055 0.00671 AFIX 137 H00E 2 0.198213 0.577843 0.112056 11.00000 -1.50000 H00F 2 0.293927 0.692900 0.196267 11.00000 -1.50000 H00G 2 0.109778 0.662700 0.185855 11.00000 -1.50000 AFIX 0 C00F 1 0.020510 0.283763 0.048029 11.00000 0.01410 0.01917 = 0.01429 0.00191 0.00032 0.00228 AFIX 137 H00H 2 0.063190 0.382852 0.033691 11.00000 -1.50000 H00I 2 -0.091397 0.278410 0.045848 11.00000 -1.50000 H00J 2 0.043120 0.208288 0.000974 11.00000 -1.50000 AFIX 0 C00G 1 0.748746 0.531892 0.305497 11.00000 0.01475 0.01498 = 0.01683 0.00059 0.00499 0.00060 AFIX 43 H00K 2 0.829156 0.603885 0.292796 11.00000 -1.20000 AFIX 0 C00H 1 0.353787 0.177135 0.111253 11.00000 0.01314 0.01194 = 0.01178 0.00169 0.00213 0.00127 C00I 1 0.512532 0.322609 0.346773 11.00000 0.01452 0.01286 = 0.01189 0.00010 0.00382 0.00263 C00J 1 0.388960 0.207119 0.373500 11.00000 0.01606 0.01592 = 0.01363 0.00508 0.00237 0.00100 AFIX 13 H00L 2 0.286983 0.223692 0.339314 11.00000 -1.20000 AFIX 0 C00K 1 0.021772 0.101691 0.171660 11.00000 0.01521 0.01913 = 0.01730 0.00307 0.00448 -0.00088 AFIX 137 H00M 2 -0.086497 0.104661 0.179079 11.00000 -1.50000 H00N 2 0.078195 0.077004 0.231007 11.00000 -1.50000 H00O 2 0.027953 0.025880 0.120107 11.00000 -1.50000 AFIX 0 C00L 1 0.248774 0.556004 0.346387 11.00000 0.02069 0.02523 = 0.01824 -0.00701 0.00162 0.00855 AFIX 137 H00P 2 0.347484 0.621753 0.356627 11.00000 -1.50000 H00Q 2 0.254631 0.475372 0.387884 11.00000 -1.50000 H00R 2 0.166624 0.613154 0.361146 11.00000 -1.50000 AFIX 0 C00M 1 0.600638 0.778185 0.206569 11.00000 0.02760 0.01409 = 0.02934 0.00568 0.00061 0.00347 AFIX 137 H00S 2 0.565871 0.837245 0.155314 11.00000 -1.50000 H00T 2 0.709248 0.813223 0.231136 11.00000 -1.50000 H00U 2 0.538245 0.789163 0.257857 11.00000 -1.50000 AFIX 0 C00N 1 0.694945 0.592028 0.096719 11.00000 0.02401 0.02593 = 0.02075 0.01123 0.00887 0.00472 AFIX 137 H00V 2 0.682879 0.486724 0.072539 11.00000 -1.50000 H00W 2 0.800957 0.623388 0.128244 11.00000 -1.50000 H00X 2 0.672790 0.652142 0.043746 11.00000 -1.50000 AFIX 0 C00O 1 0.957563 0.140014 0.515591 11.00000 0.02397 0.01951 = 0.02544 0.00332 0.00751 0.00624 AFIX 43 H00Y 2 0.928689 0.236381 0.526299 11.00000 -1.20000 AFIX 0 C00P 1 0.380666 0.222146 0.480584 11.00000 0.02153 0.02533 = 0.01506 0.00626 0.00546 0.00013 AFIX 137 H00Z 2 0.369429 0.325069 0.501130 11.00000 -1.50000 H010 2 0.475445 0.195929 0.515273 11.00000 -1.50000 H011 2 0.291831 0.155028 0.493681 11.00000 -1.50000 AFIX 0 C00Q 1 0.939156 0.071000 0.423767 11.00000 0.02156 0.02553 = 0.01965 0.00839 0.00509 0.00535 AFIX 43 H012 2 0.897219 0.119704 0.371785 11.00000 -1.20000 AFIX 0 C00R 1 0.982108 -0.069088 0.408147 11.00000 0.02118 0.02480 = 0.01761 0.00055 0.00514 0.00167 AFIX 43 H013 2 0.970298 -0.116520 0.345365 11.00000 -1.20000 AFIX 0 C00S 1 0.417039 0.049243 0.341488 11.00000 0.02804 0.01520 = 0.02193 0.00452 0.00422 0.00205 AFIX 137 H014 2 0.417095 0.039316 0.272605 11.00000 -1.50000 H015 2 0.335030 -0.023182 0.357616 11.00000 -1.50000 H016 2 0.516945 0.030660 0.373776 11.00000 -1.50000 AFIX 0 HKLF 4 REM MaLu080_ref_a.res in P-1 REM wR2 = 0.080790, GooF = S = 1.03740, Restrained GooF = 1.03740 for all data REM R1 = 0.029943 for 4462 Fo > 4sig(Fo) and 0.030433 for all 4581 data REM 258 parameters refined using 0 restraints END WGHT 0.0463 0.5557 REM Highest difference peak 0.363, deepest hole -0.422, 1-sigma level 0.061 Q1 1 0.0622 0.2666 0.0972 11.00000 0.05 0.36 Q2 1 0.4511 0.2621 0.3572 11.00000 0.05 0.35 Q3 1 0.2060 0.5611 0.2116 11.00000 0.05 0.32 Q4 1 0.5901 0.5610 0.2081 11.00000 0.05 0.32 Q5 1 0.4969 0.3718 0.3207 11.00000 0.05 0.31 Q6 1 0.6387 0.6105 0.1329 11.00000 0.05 0.31 Q7 1 0.0803 0.3153 0.1835 11.00000 0.05 0.30 Q8 1 0.5465 0.4740 0.2618 11.00000 0.05 0.29 Q9 1 0.2349 0.5188 0.2991 11.00000 0.05 0.26 Q10 1 0.5052 0.0503 -0.0600 11.00000 0.05 0.26 Q11 1 0.5870 0.3249 0.3648 11.00000 0.05 0.25 Q12 1 0.3770 0.2167 0.4186 11.00000 0.05 0.25 Q13 1 0.1836 0.2573 0.1514 11.00000 0.05 0.24 Q14 1 0.7206 0.3888 0.3766 11.00000 0.05 0.24 Q15 1 0.7138 0.4163 0.3981 11.00000 0.05 0.23 Q16 1 0.4072 0.1343 0.3569 11.00000 0.05 0.23 Q17 1 0.1384 0.4376 0.2271 11.00000 0.05 0.23 Q18 1 0.3650 0.0535 -0.0007 11.00000 0.05 0.23 Q19 1 0.0585 0.1812 0.1600 11.00000 0.05 0.22 Q20 1 0.7511 0.4847 0.3443 11.00000 0.05 0.22 ; _shelx_res_checksum 31688 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 0.500000 0.000000 0.000000 0.01241(9) Uani 1 2 d S . P . . S002 S 0.27297(3) 0.02044(3) 0.03564(2) 0.01510(9) Uani 1 1 d . . . . . S003 S 0.55081(3) 0.19367(3) 0.10613(2) 0.01396(9) Uani 1 1 d . . . . . N004 N 0.33308(12) 0.39457(11) 0.21811(7) 0.0116(2) Uani 1 1 d . . . . . C005 C 0.60466(14) 0.51662(13) 0.24939(9) 0.0129(2) Uani 1 1 d . . . . . C006 C 0.77706(15) 0.44437(15) 0.37929(9) 0.0166(3) Uani 1 1 d . . . . . H006 H 0.876346 0.455450 0.416226 0.020 Uiso 1 1 calc R U . . . C007 C 0.48667(14) 0.41179(13) 0.27126(8) 0.0115(2) Uani 1 1 d . . . . . C008 C 0.09361(14) 0.25512(14) 0.14772(9) 0.0136(2) Uani 1 1 d . . . . . C009 C 0.27044(14) 0.27172(13) 0.15831(8) 0.0114(2) Uani 1 1 d . . . . . C00A C 0.65958(15) 0.34035(14) 0.39901(9) 0.0158(3) Uani 1 1 d . . . . . H00A H 0.679958 0.279845 0.449319 0.019 Uiso 1 1 calc R U . . . C00B C 0.06803(15) 0.37552(15) 0.22396(9) 0.0160(3) Uani 1 1 d . . . . . H00B H -0.022540 0.423804 0.201119 0.019 Uiso 1 1 calc R U . . . H00C H 0.049386 0.330400 0.283014 0.019 Uiso 1 1 calc R U . . . C00C C 0.21389(15) 0.49023(14) 0.24291(9) 0.0152(3) Uani 1 1 d . . . . . C00D C 0.58271(15) 0.61365(14) 0.16805(9) 0.0157(3) Uani 1 1 d . . . . . H00D H 0.475361 0.585040 0.133741 0.019 Uiso 1 1 calc R U . . . C00E C 0.20296(16) 0.61746(15) 0.17842(10) 0.0202(3) Uani 1 1 d . . . . . H00E H 0.198213 0.577843 0.112056 0.030 Uiso 1 1 calc R U . . . H00F H 0.293927 0.692900 0.196267 0.030 Uiso 1 1 calc R U . . . H00G H 0.109778 0.662700 0.185855 0.030 Uiso 1 1 calc R U . . . C00F C 0.02051(15) 0.28376(15) 0.04803(9) 0.0160(3) Uani 1 1 d . . . . . H00H H 0.063190 0.382852 0.033691 0.024 Uiso 1 1 calc R U . . . H00I H -0.091397 0.278410 0.045848 0.024 Uiso 1 1 calc R U . . . H00J H 0.043120 0.208288 0.000974 0.024 Uiso 1 1 calc R U . . . C00G C 0.74875(15) 0.53189(14) 0.30550(9) 0.0154(2) Uani 1 1 d . . . . . H00K H 0.829156 0.603885 0.292796 0.019 Uiso 1 1 calc R U . . . C00H C 0.35379(14) 0.17714(13) 0.11125(8) 0.0123(2) Uani 1 1 d . . . . . C00I C 0.51253(14) 0.32261(14) 0.34677(9) 0.0129(2) Uani 1 1 d . . . . . C00J C 0.38896(15) 0.20712(14) 0.37350(9) 0.0151(2) Uani 1 1 d . . . . . H00L H 0.286983 0.223692 0.339314 0.018 Uiso 1 1 calc R U . . . C00K C 0.02177(15) 0.10169(15) 0.17166(9) 0.0172(3) Uani 1 1 d . . . . . H00M H -0.086497 0.104661 0.179079 0.026 Uiso 1 1 calc R U . . . H00N H 0.078195 0.077004 0.231007 0.026 Uiso 1 1 calc R U . . . H00O H 0.027953 0.025880 0.120107 0.026 Uiso 1 1 calc R U . . . C00L C 0.24877(16) 0.55600(16) 0.34639(10) 0.0215(3) Uani 1 1 d . . . . . H00P H 0.347484 0.621753 0.356627 0.032 Uiso 1 1 calc R U . . . H00Q H 0.254631 0.475372 0.387884 0.032 Uiso 1 1 calc R U . . . H00R H 0.166624 0.613154 0.361146 0.032 Uiso 1 1 calc R U . . . C00M C 0.60064(18) 0.77819(15) 0.20657(11) 0.0238(3) Uani 1 1 d . . . . . H00S H 0.565871 0.837245 0.155314 0.036 Uiso 1 1 calc R U . . . H00T H 0.709248 0.813223 0.231136 0.036 Uiso 1 1 calc R U . . . H00U H 0.538245 0.789163 0.257857 0.036 Uiso 1 1 calc R U . . . C00N C 0.69494(17) 0.59203(17) 0.09672(10) 0.0225(3) Uani 1 1 d . . . . . H00V H 0.682879 0.486724 0.072539 0.034 Uiso 1 1 calc R U . . . H00W H 0.800957 0.623388 0.128244 0.034 Uiso 1 1 calc R U . . . H00X H 0.672790 0.652142 0.043746 0.034 Uiso 1 1 calc R U . . . C00O C 0.95756(17) 0.14001(16) 0.51559(10) 0.0223(3) Uani 1 1 d . . . . . H00Y H 0.928689 0.236381 0.526299 0.027 Uiso 1 1 calc R U . . . C00P C 0.38067(16) 0.22215(16) 0.48058(9) 0.0204(3) Uani 1 1 d . . . . . H00Z H 0.369429 0.325069 0.501130 0.031 Uiso 1 1 calc R U . . . H010 H 0.475445 0.195929 0.515273 0.031 Uiso 1 1 calc R U . . . H011 H 0.291831 0.155028 0.493681 0.031 Uiso 1 1 calc R U . . . C00Q C 0.93916(17) 0.07100(16) 0.42377(10) 0.0215(3) Uani 1 1 d . . . . . H012 H 0.897219 0.119704 0.371785 0.026 Uiso 1 1 calc R U . . . C00R C 0.98211(16) -0.06909(16) 0.40815(10) 0.0212(3) Uani 1 1 d . . . . . H013 H 0.970298 -0.116520 0.345365 0.025 Uiso 1 1 calc R U . . . C00S C 0.41704(18) 0.04924(15) 0.34149(10) 0.0216(3) Uani 1 1 d . . . . . H014 H 0.417095 0.039316 0.272605 0.032 Uiso 1 1 calc R U . . . H015 H 0.335030 -0.023182 0.357616 0.032 Uiso 1 1 calc R U . . . H016 H 0.516945 0.030660 0.373776 0.032 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 0.01350(16) 0.01161(16) 0.01214(16) -0.00139(11) 0.00281(11) 0.00241(11) S002 0.01363(16) 0.01401(16) 0.01659(16) -0.00355(11) 0.00279(11) 0.00030(11) S003 0.01209(15) 0.01394(15) 0.01533(15) -0.00301(11) 0.00283(11) 0.00164(11) N004 0.0122(5) 0.0118(5) 0.0110(5) 0.0005(4) 0.0018(4) 0.0030(4) C005 0.0156(6) 0.0113(5) 0.0125(5) 0.0000(4) 0.0041(4) 0.0030(5) C006 0.0128(6) 0.0214(6) 0.0152(6) 0.0007(5) 0.0003(5) 0.0033(5) C007 0.0131(6) 0.0115(5) 0.0099(5) -0.0013(4) 0.0016(4) 0.0032(4) C008 0.0121(6) 0.0163(6) 0.0125(6) 0.0014(4) 0.0027(4) 0.0021(5) C009 0.0129(6) 0.0121(5) 0.0094(5) 0.0033(4) 0.0012(4) 0.0012(4) C00A 0.0173(6) 0.0183(6) 0.0124(6) 0.0039(5) 0.0018(5) 0.0046(5) C00B 0.0137(6) 0.0203(6) 0.0144(6) -0.0004(5) 0.0035(5) 0.0038(5) C00C 0.0139(6) 0.0174(6) 0.0150(6) -0.0011(5) 0.0023(5) 0.0063(5) C00D 0.0167(6) 0.0147(6) 0.0167(6) 0.0057(5) 0.0033(5) 0.0027(5) C00E 0.0181(6) 0.0165(6) 0.0264(7) 0.0030(5) 0.0005(5) 0.0067(5) C00F 0.0141(6) 0.0192(6) 0.0143(6) 0.0019(5) 0.0003(5) 0.0023(5) C00G 0.0147(6) 0.0150(6) 0.0168(6) 0.0006(5) 0.0050(5) 0.0006(5) C00H 0.0131(6) 0.0119(6) 0.0118(5) 0.0017(4) 0.0021(4) 0.0013(4) C00I 0.0145(6) 0.0129(6) 0.0119(5) 0.0001(4) 0.0038(4) 0.0026(5) C00J 0.0161(6) 0.0159(6) 0.0136(6) 0.0051(5) 0.0024(5) 0.0010(5) C00K 0.0152(6) 0.0191(6) 0.0173(6) 0.0031(5) 0.0045(5) -0.0009(5) C00L 0.0207(7) 0.0252(7) 0.0182(6) -0.0070(5) 0.0016(5) 0.0086(5) C00M 0.0276(7) 0.0141(6) 0.0293(7) 0.0057(5) 0.0006(6) 0.0035(5) C00N 0.0240(7) 0.0259(7) 0.0208(7) 0.0112(5) 0.0089(5) 0.0047(6) C00O 0.0240(7) 0.0195(7) 0.0254(7) 0.0033(5) 0.0075(6) 0.0062(5) C00P 0.0215(7) 0.0253(7) 0.0151(6) 0.0063(5) 0.0055(5) 0.0001(5) C00Q 0.0216(7) 0.0255(7) 0.0197(6) 0.0084(5) 0.0051(5) 0.0053(5) C00R 0.0212(7) 0.0248(7) 0.0176(6) 0.0005(5) 0.0051(5) 0.0017(5) C00S 0.0280(7) 0.0152(6) 0.0219(7) 0.0045(5) 0.0042(5) 0.0021(5) 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_ _citation_id _citation_doi _citation_year 1 10.1039/D4DT03497J 2025 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 S002 Ni01 S002 180.0 2_655 . ? S002 Ni01 S003 78.830(11) 2_655 2_655 ? S002 Ni01 S003 101.171(11) . 2_655 ? S002 Ni01 S003 101.170(11) 2_655 . ? S002 Ni01 S003 78.829(11) . . ? S003 Ni01 S003 180.000(12) 2_655 . ? C00H S002 Ni01 88.38(4) . . ? C00H S003 Ni01 87.24(4) . . ? C009 N004 C007 123.37(10) . . ? C009 N004 C00C 112.48(10) . . ? C007 N004 C00C 122.30(10) . . ? C00G C005 C007 118.10(11) . . ? C00G C005 C00D 118.62(11) . . ? C007 C005 C00D 123.27(11) . . ? C00G C006 C00A 119.61(12) . . ? C00G C006 H006 120.2 . . ? C00A C006 H006 120.2 . . ? C005 C007 C00I 121.43(11) . . ? C005 C007 N004 120.81(11) . . ? C00I C007 N004 117.74(11) . . ? C009 C008 C00F 112.35(10) . . ? C009 C008 C00B 101.81(10) . . ? C00F C008 C00B 111.51(10) . . ? C009 C008 C00K 112.61(10) . . ? C00F C008 C00K 109.38(10) . . ? C00B C008 C00K 108.97(10) . . ? N004 C009 C00H 125.11(11) . . ? N004 C009 C008 110.09(10) . . ? C00H C009 C008 124.77(11) . . ? C006 C00A C00I 121.51(12) . . ? C006 C00A H00A 119.2 . . ? C00I C00A H00A 119.2 . . ? C00C C00B C008 107.37(10) . . ? C00C C00B H00B 110.2 . . ? C008 C00B H00B 110.2 . . ? C00C C00B H00C 110.2 . . ? C008 C00B H00C 110.2 . . ? H00B C00B H00C 108.5 . . ? N004 C00C C00L 111.46(10) . . ? N004 C00C C00B 100.66(10) . . ? C00L C00C C00B 112.20(11) . . ? N004 C00C C00E 111.54(10) . . ? C00L C00C C00E 109.09(11) . . ? C00B C00C C00E 111.74(11) . . ? C005 C00D C00N 112.25(11) . . ? C005 C00D C00M 110.29(11) . . ? C00N C00D C00M 109.98(11) . . ? C005 C00D H00D 108.1 . . ? C00N C00D H00D 108.1 . . ? C00M C00D H00D 108.1 . . ? C00C C00E H00E 109.5 . . ? C00C C00E H00F 109.5 . . ? H00E C00E H00F 109.5 . . ? C00C C00E H00G 109.5 . . ? H00E C00E H00G 109.5 . . ? H00F C00E H00G 109.5 . . ? C008 C00F H00H 109.5 . . ? C008 C00F H00I 109.5 . . ? H00H C00F H00I 109.5 . . ? C008 C00F H00J 109.5 . . ? H00H C00F H00J 109.5 . . ? H00I C00F H00J 109.5 . . ? C006 C00G C005 121.39(12) . . ? C006 C00G H00K 119.3 . . ? C005 C00G H00K 119.3 . . ? C009 C00H S002 124.77(9) . . ? C009 C00H S003 129.62(10) . . ? S002 C00H S003 105.44(7) . . ? C00A C00I C007 117.94(11) . . ? C00A C00I C00J 118.42(11) . . ? C007 C00I C00J 123.64(11) . . ? C00I C00J C00S 110.64(11) . . ? C00I C00J C00P 112.01(10) . . ? C00S C00J C00P 110.09(11) . . ? C00I C00J H00L 108.0 . . ? C00S C00J H00L 108.0 . . ? C00P C00J H00L 108.0 . . ? C008 C00K H00M 109.5 . . ? C008 C00K H00N 109.5 . . ? H00M C00K H00N 109.5 . . ? C008 C00K H00O 109.5 . . ? H00M C00K H00O 109.5 . . ? H00N C00K H00O 109.5 . . ? C00C C00L H00P 109.5 . . ? C00C C00L H00Q 109.5 . . ? H00P C00L H00Q 109.5 . . ? C00C C00L H00R 109.5 . . ? H00P C00L H00R 109.5 . . ? H00Q C00L H00R 109.5 . . ? C00D C00M H00S 109.5 . . ? C00D C00M H00T 109.5 . . ? H00S C00M H00T 109.5 . . ? C00D C00M H00U 109.5 . . ? H00S C00M H00U 109.5 . . ? H00T C00M H00U 109.5 . . ? C00D C00N H00V 109.5 . . ? C00D C00N H00W 109.5 . . ? H00V C00N H00W 109.5 . . ? C00D C00N H00X 109.5 . . ? H00V C00N H00X 109.5 . . ? H00W C00N H00X 109.5 . . ? C00R C00O C00Q 120.38(13) 2_756 . ? C00R C00O H00Y 119.8 2_756 . ? C00Q C00O H00Y 119.8 . . ? C00J C00P H00Z 109.5 . . ? C00J C00P H010 109.5 . . ? H00Z C00P H010 109.5 . . ? C00J C00P H011 109.5 . . ? H00Z C00P H011 109.5 . . ? H010 C00P H011 109.5 . . ? C00R C00Q C00O 119.78(13) . . ? C00R C00Q H012 120.1 . . ? C00O C00Q H012 120.1 . . ? C00Q C00R C00O 119.84(13) . 2_756 ? C00Q C00R H013 120.1 . . ? C00O C00R H013 120.1 2_756 . ? C00J C00S H014 109.5 . . ? C00J C00S H015 109.5 . . ? H014 C00S H015 109.5 . . ? C00J C00S H016 109.5 . . ? H014 C00S H016 109.5 . . ? H015 C00S H016 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 S002 2.1612(3) 2_655 ? Ni01 S002 2.1612(3) . ? Ni01 S003 2.1904(3) 2_655 ? Ni01 S003 2.1904(3) . ? S002 C00H 1.7323(12) . ? S003 C00H 1.7402(12) . ? N004 C009 1.3605(16) . ? N004 C007 1.4465(15) . ? N004 C00C 1.5080(16) . ? C005 C00G 1.3945(18) . ? C005 C007 1.4062(17) . ? C005 C00D 1.5187(16) . ? C006 C00G 1.3841(18) . ? C006 C00A 1.3874(18) . ? C006 H006 0.9500 . ? C007 C00I 1.4101(17) . ? C008 C009 1.5364(17) . ? C008 C00F 1.5368(17) . ? C008 C00B 1.5412(17) . ? C008 C00K 1.5418(17) . ? C009 C00H 1.3911(17) . ? C00A C00I 1.3920(18) . ? C00A H00A 0.9500 . ? C00B C00C 1.5318(18) . ? C00B H00B 0.9900 . ? C00B H00C 0.9900 . ? C00C C00L 1.5250(17) . ? C00C C00E 1.5383(18) . ? C00D C00N 1.5321(18) . ? C00D C00M 1.5345(18) . ? C00D H00D 1.0000 . ? C00E H00E 0.9800 . ? C00E H00F 0.9800 . ? C00E H00G 0.9800 . ? C00F H00H 0.9800 . ? C00F H00I 0.9800 . ? C00F H00J 0.9800 . ? C00G H00K 0.9500 . ? C00I C00J 1.5255(17) . ? C00J C00S 1.5328(18) . ? C00J C00P 1.5358(17) . ? C00J H00L 1.0000 . ? C00K H00M 0.9800 . ? C00K H00N 0.9800 . ? C00K H00O 0.9800 . ? C00L H00P 0.9800 . ? C00L H00Q 0.9800 . ? C00L H00R 0.9800 . ? C00M H00S 0.9800 . ? C00M H00T 0.9800 . ? C00M H00U 0.9800 . ? C00N H00V 0.9800 . ? C00N H00W 0.9800 . ? C00N H00X 0.9800 . ? C00O C00R 1.387(2) 2_756 ? C00O C00Q 1.388(2) . ? C00O H00Y 0.9500 . ? C00P H00Z 0.9800 . ? C00P H010 0.9800 . ? C00P H011 0.9800 . ? C00Q C00R 1.385(2) . ? C00Q H012 0.9500 . ? C00R H013 0.9500 . ? C00S H014 0.9800 . ? C00S H015 0.9800 . ? C00S H016 0.9800 . ?