#------------------------------------------------------------------------------ #$Date: 2025-02-12 01:08:47 +0200 (Wed, 12 Feb 2025) $ #$Revision: 297685 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573880.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_1573880 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 'C10 H10 N2 S2, C H2 Cl2' _chemical_formula_sum 'C11 H12 Cl2 N2 S2' _chemical_formula_weight 307.25 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _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 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.5441(2) _cell_length_b 6.83480(10) _cell_length_c 13.3132(2) _cell_measurement_reflns_used 16175 _cell_measurement_temperature 201(2) _cell_measurement_theta_max 77.3890 _cell_measurement_theta_min 4.5060 _cell_volume 1323.41(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 201(2) _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.995 _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 0.0529 _diffrn_reflns_av_unetI/netI 0.0212 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 26111 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 72.000 _diffrn_reflns_theta_max 77.650 _diffrn_reflns_theta_min 4.503 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 7.182 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.199 _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 1.542 _exptl_crystal_description block _exptl_crystal_F_000 632 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.090 _refine_diff_density_max 0.943 _refine_diff_density_min -0.744 _refine_diff_density_rms 0.133 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.165 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 102 _refine_ls_number_reflns 1525 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.165 _refine_ls_R_factor_all 0.0572 _refine_ls_R_factor_gt 0.0564 _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^)+(0.1126P)^2^+1.8457P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1787 _refine_ls_wR_factor_ref 0.1798 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1476 _reflns_number_total 1525 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08449g2.cif _cod_data_source_block Compound_1d _cod_database_code 1573880 _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 MaLu117_ref_a.res in Pnma MaLu117_ref_a.res created by SHELXL-2018/3 at 12:42:01 on 26-Apr-2023 REM Old TITL MaLu117_ref in Pna2(1) REM SHELXT solution in Pnma REM R1 0.146, Rweak 0.020, Alpha 0.019, Orientation a'=-a, b'=c, c'=b REM Formula found by SHELXT: C11 N2 Cl4 CELL 1.54184 14.5441 6.8348 13.3132 90.000 90.000 90.000 ZERR 4.000 0.0002 0.0001 0.0002 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, -Z SYMM 1/2+X, 1/2-Y, 1/2-Z SFAC C H N S CL UNIT 44 48 8 8 8 TEMP -72 SIZE 0.09 0.17 0.28 L.S. 10 BOND $H LIST 4 ACTA 144 FMAP 2 PLAN 20 WGHT 0.112600 1.845700 FVAR 0.37509 CL02 5 0.468742 0.750000 0.548170 10.50000 0.02804 0.04923 = 0.04351 0.00000 0.00259 0.00000 CL03 5 0.654056 0.750000 0.625907 10.50000 0.03403 0.12697 = 0.03101 0.00000 -0.00515 0.00000 N004 3 0.149447 0.750000 0.427448 10.50000 0.02436 0.02429 = 0.01644 0.00000 0.00035 0.00000 N005 3 0.024415 0.750000 0.336625 10.50000 0.02512 0.02568 = 0.01677 0.00000 0.00027 0.00000 C006 1 0.116351 0.750000 0.333157 10.50000 0.02710 0.01973 = 0.01772 0.00000 -0.00013 0.00000 C007 1 0.075504 0.750000 0.494127 10.50000 0.02883 0.01786 = 0.01835 0.00000 0.00373 0.00000 C008 1 -0.003974 0.750000 0.437226 10.50000 0.03025 0.01721 = 0.01826 0.00000 0.00338 0.00000 C009 1 0.073690 0.750000 0.599209 10.50000 0.03120 0.02509 = 0.01805 0.00000 -0.00091 0.00000 AFIX 43 H009 2 0.128348 0.750000 0.638280 10.50000 -1.20000 AFIX 0 C00A 1 -0.013043 0.750000 0.642756 10.50000 0.03820 0.02107 = 0.01944 0.00000 0.00566 0.00000 AFIX 43 H00A 2 -0.018059 0.750000 0.713903 10.50000 -1.20000 AFIX 0 C00B 1 -0.091018 0.750000 0.480118 10.50000 0.02892 0.02241 = 0.02505 0.00000 0.00224 0.00000 AFIX 43 H00B 2 -0.145400 0.750000 0.440591 10.50000 -1.20000 AFIX 0 C00C 1 -0.093608 0.750000 0.584519 10.50000 0.02910 0.02342 = 0.02699 0.00000 0.00876 0.00000 AFIX 43 H00C 2 -0.151558 0.750000 0.617443 10.50000 -1.20000 AFIX 0 C00D 1 -0.037256 0.750000 0.249950 10.50000 0.03019 0.04064 = 0.02152 0.00000 -0.00473 0.00000 AFIX 137 H00D 2 -0.049661 0.614868 0.229405 10.50000 -1.50000 H00E 2 -0.008310 0.820787 0.194291 10.50000 -1.50000 H00F 2 -0.095151 0.814345 0.268035 10.50000 -1.50000 AFIX 0 C00E 1 0.173801 0.750000 0.240640 10.50000 0.02158 0.03032 = 0.01768 0.00000 -0.00188 0.00000 C00F 1 0.246084 0.750000 0.455581 10.50000 0.02454 0.04240 = 0.02100 0.00000 -0.00233 0.00000 AFIX 137 H00G 2 0.283602 0.715460 0.397064 10.50000 -1.50000 H00H 2 0.256260 0.654083 0.509155 10.50000 -1.50000 H00I 2 0.263499 0.880456 0.479478 10.50000 -1.50000 AFIX 0 C00G 1 0.587074 0.750000 0.518117 10.50000 0.03025 0.03879 = 0.02779 0.00000 0.00263 0.00000 AFIX 23 H00J 2 0.601650 0.632798 0.477425 10.50000 -1.20000 H00K 2 0.601650 0.867202 0.477425 10.50000 -1.20000 AFIX 0 S1 4 0.200838 0.527569 0.198182 11.00000 0.03629 0.02403 = 0.02150 -0.00160 0.00303 0.00361 HKLF 4 REM MaLu117_ref_a.res in Pnma REM wR2 = 0.179833, GooF = S = 1.16537, Restrained GooF = 1.16537 for all data REM R1 = 0.056356 for 1476 Fo > 4sig(Fo) and 0.057230 for all 1525 data REM 102 parameters refined using 0 restraints END WGHT 0.1126 1.8457 REM Highest difference peak 0.943, deepest hole -0.744, 1-sigma level 0.133 Q1 1 0.1389 0.5295 0.1840 11.00000 0.05 0.94 Q2 1 0.0210 0.7500 0.6208 10.50000 0.05 0.70 Q3 1 0.5887 0.7500 0.6211 10.50000 0.05 0.68 Q4 1 0.1144 0.7500 0.4628 10.50000 0.05 0.66 Q5 1 0.1964 0.7500 0.4397 10.50000 0.05 0.65 Q6 1 0.2534 0.5288 0.1612 11.00000 0.05 0.62 Q7 1 0.2680 0.5256 0.1978 11.00000 0.05 0.61 Q8 1 0.0666 0.7500 0.3270 10.50000 0.05 0.59 Q9 1 -0.0476 0.7500 0.4586 10.50000 0.05 0.56 Q10 1 -0.0367 0.7500 0.6154 10.50000 0.05 0.55 Q11 1 0.0044 0.7500 0.3878 10.50000 0.05 0.54 Q12 1 0.5000 1.0000 0.5000 10.50000 0.05 0.54 Q13 1 -0.0039 0.7500 0.3007 10.50000 0.05 0.52 Q14 1 0.1232 0.7500 0.2804 10.50000 0.05 0.50 Q15 1 -0.0937 0.7500 0.2593 10.50000 0.05 0.50 Q16 1 0.5341 0.7500 0.5355 10.50000 0.05 0.48 Q17 1 0.0398 0.7500 0.4661 10.50000 0.05 0.46 Q18 1 0.1178 0.7500 0.3608 10.50000 0.05 0.45 Q19 1 -0.0775 0.7500 0.5356 10.50000 0.05 0.44 Q20 1 0.7290 0.7500 0.6356 10.50000 0.05 0.41 ; _shelx_res_checksum 62054 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, 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 Cl02 Cl 0.46874(7) 0.750000 0.54817(9) 0.0403(4) Uani 1 2 d S T P . . Cl03 Cl 0.65406(9) 0.750000 0.62591(10) 0.0640(6) Uani 1 2 d S T P . . N004 N 0.1494(2) 0.750000 0.4274(2) 0.0217(7) Uani 1 2 d S T P . . N005 N 0.0244(2) 0.750000 0.3366(2) 0.0225(7) Uani 1 2 d S T P . . C006 C 0.1164(3) 0.750000 0.3332(3) 0.0215(8) Uani 1 2 d S T P . . C007 C 0.0755(3) 0.750000 0.4941(3) 0.0217(8) Uani 1 2 d S T P . . C008 C -0.0040(3) 0.750000 0.4372(3) 0.0219(8) Uani 1 2 d S T P . . C009 C 0.0737(3) 0.750000 0.5992(3) 0.0248(8) Uani 1 2 d S T P . . H009 H 0.128348 0.750000 0.638280 0.030 Uiso 1 2 calc R U P . . C00A C -0.0130(3) 0.750000 0.6428(3) 0.0262(8) Uani 1 2 d S T P . . H00A H -0.018059 0.750000 0.713903 0.031 Uiso 1 2 calc R U P . . C00B C -0.0910(3) 0.750000 0.4801(3) 0.0255(8) Uani 1 2 d S T P . . H00B H -0.145400 0.750000 0.440591 0.031 Uiso 1 2 calc R U P . . C00C C -0.0936(3) 0.750000 0.5845(3) 0.0265(8) Uani 1 2 d S T P . . H00C H -0.151558 0.750000 0.617443 0.032 Uiso 1 2 calc R U P . . C00D C -0.0373(3) 0.750000 0.2499(3) 0.0308(9) Uani 1 2 d S T P . . H00D H -0.049661 0.614868 0.229405 0.046 Uiso 0.5 1 calc R U P . . H00E H -0.008310 0.820787 0.194291 0.046 Uiso 0.5 1 calc R U P . . H00F H -0.095151 0.814345 0.268035 0.046 Uiso 0.5 1 calc R U P . . C00E C 0.1738(3) 0.750000 0.2406(3) 0.0232(8) Uani 1 2 d S T P . . C00F C 0.2461(3) 0.750000 0.4556(3) 0.0293(9) Uani 1 2 d S T P . . H00G H 0.283602 0.715460 0.397064 0.044 Uiso 0.5 1 calc R U P . . H00H H 0.256260 0.654083 0.509155 0.044 Uiso 0.5 1 calc R U P . . H00I H 0.263499 0.880456 0.479478 0.044 Uiso 0.5 1 calc R U P . . C00G C 0.5871(3) 0.750000 0.5181(3) 0.0323(9) Uani 1 2 d S T P . . H00J H 0.601650 0.632798 0.477425 0.039 Uiso 0.5 1 calc R U P . . H00K H 0.601650 0.867202 0.477425 0.039 Uiso 0.5 1 calc R U P . . S1 S 0.20084(5) 0.52757(11) 0.19818(5) 0.0273(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl02 0.0280(6) 0.0492(7) 0.0435(7) 0.000 0.0026(4) 0.000 Cl03 0.0340(7) 0.1270(16) 0.0310(7) 0.000 -0.0052(5) 0.000 N004 0.0244(16) 0.0243(16) 0.0164(15) 0.000 0.0003(12) 0.000 N005 0.0251(16) 0.0257(16) 0.0168(16) 0.000 0.0003(12) 0.000 C006 0.0271(18) 0.0197(17) 0.0177(18) 0.000 -0.0001(14) 0.000 C007 0.0288(19) 0.0179(17) 0.0183(18) 0.000 0.0037(14) 0.000 C008 0.030(2) 0.0172(17) 0.0183(17) 0.000 0.0034(14) 0.000 C009 0.031(2) 0.0251(19) 0.0180(18) 0.000 -0.0009(15) 0.000 C00A 0.038(2) 0.0211(18) 0.0194(17) 0.000 0.0057(16) 0.000 C00B 0.0289(19) 0.0224(18) 0.0250(19) 0.000 0.0022(15) 0.000 C00C 0.029(2) 0.0234(18) 0.027(2) 0.000 0.0088(15) 0.000 C00D 0.030(2) 0.041(2) 0.0215(19) 0.000 -0.0047(16) 0.000 C00E 0.0216(17) 0.030(2) 0.0177(17) 0.000 -0.0019(14) 0.000 C00F 0.0245(19) 0.042(2) 0.0210(19) 0.000 -0.0023(15) 0.000 C00G 0.030(2) 0.039(2) 0.028(2) 0.000 0.0026(16) 0.000 S1 0.0363(5) 0.0240(5) 0.0215(4) -0.0016(2) 0.0030(2) 0.0036(3) 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' Cl Cl 0.3639 0.7018 '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 C006 N004 C007 108.6(3) . . ? C006 N004 C00F 125.9(3) . . ? C007 N004 C00F 125.5(3) . . ? C006 N005 C008 109.1(3) . . ? C006 N005 C00D 125.9(3) . . ? C008 N005 C00D 125.0(3) . . ? N005 C006 N004 109.0(3) . . ? N005 C006 C00E 126.1(3) . . ? N004 C006 C00E 124.9(4) . . ? C008 C007 N004 107.2(3) . . ? C008 C007 C009 122.2(4) . . ? N004 C007 C009 130.6(4) . . ? C007 C008 C00B 122.5(4) . . ? C007 C008 N005 106.1(3) . . ? C00B C008 N005 131.4(4) . . ? C00A C009 C007 115.8(4) . . ? C00A C009 H009 122.1 . . ? C007 C009 H009 122.1 . . ? C009 C00A C00C 121.8(4) . . ? C009 C00A H00A 119.1 . . ? C00C C00A H00A 119.1 . . ? C008 C00B C00C 115.8(4) . . ? C008 C00B H00B 122.1 . . ? C00C C00B H00B 122.1 . . ? C00B C00C C00A 121.9(4) . . ? C00B C00C H00C 119.0 . . ? C00A C00C H00C 119.0 . . ? N005 C00D H00D 109.5 . . ? N005 C00D H00E 109.5 . . ? H00D C00D H00E 109.5 . . ? N005 C00D H00F 109.5 . . ? H00D C00D H00F 109.5 . . ? H00E C00D H00F 109.5 . . ? N005 C00D H00D 109.47(4) . 7_575 ? H00D C00D H00D 140.9 . 7_575 ? H00E C00D H00D 53.3 . 7_575 ? H00F C00D H00D 59.2 . 7_575 ? N005 C00D H00E 109.5(7) . 7_575 ? H00D C00D H00E 53.3 . 7_575 ? H00E C00D H00E 59.2 . 7_575 ? H00F C00D H00E 140.9 . 7_575 ? H00D C00D H00E 109.5 7_575 7_575 ? N005 C00D H00F 109.5(7) . 7_575 ? H00D C00D H00F 59.2 . 7_575 ? H00E C00D H00F 140.9 . 7_575 ? H00F C00D H00F 53.3 . 7_575 ? H00D C00D H00F 109.5 7_575 7_575 ? H00E C00D H00F 109.5 7_575 7_575 ? C006 C00E S1 114.37(12) . 7_575 ? C006 C00E S1 114.37(12) . . ? S1 C00E S1 131.3(2) 7_575 . ? N004 C00F H00G 109.5 . . ? N004 C00F H00H 109.5 . . ? H00G C00F H00H 109.5 . . ? N004 C00F H00I 109.5 . . ? H00G C00F H00I 109.5 . . ? H00H C00F H00I 109.5 . . ? N004 C00F H00G 109.5(5) . 7_575 ? H00G C00F H00G 27.9 . 7_575 ? H00H C00F H00G 131.0 . 7_575 ? H00I C00F H00G 84.0 . 7_575 ? N004 C00F H00H 109.5(10) . 7_575 ? H00G C00F H00H 131.0 . 7_575 ? H00H C00F H00H 84.0 . 7_575 ? H00I C00F H00H 27.9 . 7_575 ? H00G C00F H00H 109.5 7_575 7_575 ? N004 C00F H00I 109.5(5) . 7_575 ? H00G C00F H00I 84.0 . 7_575 ? H00H C00F H00I 27.9 . 7_575 ? H00I C00F H00I 131.0 . 7_575 ? H00G C00F H00I 109.5 7_575 7_575 ? H00H C00F H00I 109.5 7_575 7_575 ? Cl03 C00G Cl02 111.1(3) . . ? Cl03 C00G H00J 109.4 . . ? Cl02 C00G H00J 109.4 . . ? Cl03 C00G H00K 109.4 . . ? Cl02 C00G H00K 109.4 . . ? H00J C00G H00K 108.0 . . ? 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 Cl02 C00G 1.767(5) . ? Cl03 C00G 1.734(5) . ? N004 C006 1.344(5) . ? N004 C007 1.394(5) . ? N004 C00F 1.455(5) . ? N005 C006 1.338(5) . ? N005 C008 1.402(5) . ? N005 C00D 1.462(5) . ? C006 C00E 1.488(5) . ? C007 C008 1.382(6) . ? C007 C009 1.399(5) . ? C008 C00B 1.389(6) . ? C009 C00A 1.388(6) . ? C009 H009 0.9500 . ? C00A C00C 1.405(6) . ? C00A H00A 0.9500 . ? C00B C00C 1.390(6) . ? C00B H00B 0.9500 . ? C00C H00C 0.9500 . ? C00D H00D 0.9800 . ? C00D H00E 0.9800 . ? C00D H00F 0.9800 . ? C00D H00D 0.980(2) 7_575 ? C00D H00E 0.98(3) 7_575 ? C00D H00F 0.98(3) 7_575 ? C00E S1 1.6689(18) 7_575 ? C00E S1 1.6689(18) . ? C00F H00G 0.9800 . ? C00F H00H 0.9800 . ? C00F H00I 0.9800 . ? C00F H00G 0.98(2) 7_575 ? C00F H00H 0.98(5) 7_575 ? C00F H00I 0.98(2) 7_575 ? C00G H00J 0.9900 . ? C00G H00K 0.9900 . ?