#------------------------------------------------------------------------------ #$Date: 2026-05-29 01:34:34 +0100 (Fri, 29 May 2026) $ #$Revision: 306118 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721057.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_7721057 loop_ _publ_author_name 'Huan, Zhen' 'Yang, Jin-Dong' 'Cheng, Jin-Pei' _publ_section_title ; Persistent radical effect-mediated Cu-O bond homolysis: EPR spectroscopic evidence in NHC-copper phenolate systems. ; _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_paper_doi 10.1039/d6dt00994h _journal_year 2026 _chemical_formula_moiety 'C41 H56 Cl Cu N2 O' _chemical_formula_sum 'C41 H56 Cl Cu N2 O' _chemical_formula_weight 691.86 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-05-18 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2025-10-30 deposited with the CCDC. 2026-05-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.269(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.4253(5) _cell_length_b 9.4945(2) _cell_length_c 40.0921(10) _cell_measurement_reflns_used 12015 _cell_measurement_temperature 173.00(10) _cell_measurement_theta_max 65.8320 _cell_measurement_theta_min 4.3100 _cell_volume 7768.9(3) _computing_cell_refinement 'CrysAlisPro 1.171.44.93a (Rigaku OD, 2025)' _computing_data_collection 'CrysAlisPro system (CCD 44.93a 64-bit (release 10-02-2025))' _computing_data_reduction 'CrysAlisPro 1.171.44.93a (Rigaku OD, 2025)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 173.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.960 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -45.00 121.00 0.50 0.17 -- 42.30 46.00 60.00 332 2 \w -46.00 5.00 0.50 0.17 -- 42.30 9.00 30.00 102 3 \w 104.00 130.00 0.50 0.17 -- 42.30 9.00 30.00 52 4 \w 15.00 80.00 0.50 0.17 -- 90.00 46.00-180.00 130 5 \w 109.00 179.00 0.50 0.17 -- 90.00 55.00 -90.00 140 6 \w 30.00 89.00 0.50 0.17 -- 90.00 55.00 90.00 118 7 \w 80.00 106.00 0.50 0.17 -- 90.00 55.00 0.00 52 8 \w 39.00 64.00 0.50 0.17 -- 90.00 55.00 0.00 50 9 \w 127.00 163.00 0.50 0.17 -- 90.00 46.00 30.00 72 10 \w 72.00 97.00 0.50 0.17 -- 90.00 28.00 150.00 50 11 \w 143.00 175.00 0.50 0.17 -- 90.00 28.00 150.00 64 12 \w 8.00 156.00 0.50 0.17 -- 90.00 37.00 60.00 296 13 \w 46.00 79.00 0.50 0.17 -- 90.00 46.00 -30.00 66 14 \w 108.00 134.00 0.50 0.17 -- 90.00 46.00 -30.00 52 15 \w 116.00 142.00 0.50 0.17 -- 90.00 18.00 60.00 52 16 \w 105.00 131.00 0.50 0.17 -- 90.00 9.00 -30.00 52 17 \w 22.00 55.00 0.50 0.17 -- 90.00 46.00 30.00 66 18 \w 64.00 90.00 0.50 0.17 -- 90.00 46.00 30.00 52 19 \w 25.00 51.00 0.50 0.17 -- 90.00 9.00 -30.00 52 20 \w 41.00 84.00 0.50 0.17 -- 90.00 9.00-180.00 86 21 \w 106.00 132.00 0.50 0.17 -- 90.00 9.00-180.00 52 22 \w 1.00 95.00 0.50 0.17 -- 90.00 37.00 150.00 188 23 \w 118.00 179.00 0.50 0.17 -- 90.00 37.00 150.00 122 24 \w 102.00 127.00 0.50 0.17 -- 90.00 18.00 -30.00 50 25 \w 10.00 36.00 0.50 0.17 -- 90.00 28.00-180.00 52 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC11 (RINC): quarter-chi single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0500171000 _diffrn_orient_matrix_UB_12 -0.1211424000 _diffrn_orient_matrix_UB_13 -0.0015030000 _diffrn_orient_matrix_UB_21 -0.0141438000 _diffrn_orient_matrix_UB_22 -0.0130502000 _diffrn_orient_matrix_UB_23 -0.0378874000 _diffrn_orient_matrix_UB_31 0.0547766000 _diffrn_orient_matrix_UB_32 0.1071254000 _diffrn_orient_matrix_UB_33 -0.0063270000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0524 _diffrn_reflns_av_unetI/netI 0.0462 _diffrn_reflns_Laue_measured_fraction_full 0.960 _diffrn_reflns_Laue_measured_fraction_max 0.960 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_number 28732 _diffrn_reflns_point_group_measured_fraction_full 0.960 _diffrn_reflns_point_group_measured_fraction_max 0.960 _diffrn_reflns_theta_full 66.581 _diffrn_reflns_theta_max 66.581 _diffrn_reflns_theta_min 4.333 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.656 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.45097 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.93a (Rigaku Oxford Diffraction, 2025) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_density_diffrn 1.183 _exptl_crystal_description needle _exptl_crystal_F_000 2960 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.588 _refine_diff_density_min -0.755 _refine_diff_density_rms 0.076 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 429 _refine_ls_number_reflns 6597 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0577 _refine_ls_R_factor_gt 0.0509 _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^)+(0.0813P)^2^+9.1167P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1329 _refine_ls_wR_factor_ref 0.1376 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5759 _reflns_number_total 6597 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00994h2.cif _cod_data_source_block hz-0515-1_auto _cod_database_code 7721057 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C H O N Cu Cl' _chemical_oxdiff_usercomment 'CSD: DEDQAG' _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. ; _diffrn_oxdiff_digest_od_ed ; ; _reflns_odcompleteness_completeness 94.78 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C00L(H00L), C00T(H00T), C00U(H00U), C00V(H00V) 2.b Aromatic/amide H refined with riding coordinates: C00A(H00A), C00C(H00C), C00F(H00F), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00Y(H00Y) 2.c Idealised Me refined as rotating group: C00W(H00B,H00D,H00E), C00X(H00G,H00H,H00I), C00Z(H00J,H00K,H00N), C010(H01A, H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I), C013(H01J,H01K,H01L), C014(H01M,H01N,H01O), C015(H01P,H01Q,H01R), C016(H01S,H01T,H01U), C017(H01V, H01W,H01X), C018(H01Y,H,HA), C019(H01Z,HB,HC), C01A(H01,HD,HE) ; _shelx_res_file ; TITL hz-0515-1_auto_a.res in I2/a hz-0515-1_auto.res created by SHELXL-2018/3 at 21:28:37 on 18-May-2025 REM Old TITL hz-0515-1_auto in I2/a #15 REM SHELXT solution in I2/a: R1 0.149, Rweak 0.015, Alpha 0.043 REM 0.439 for 412 systematic absences, Orientation as input REM Formula found by SHELXT: C41 Cl Cu N2 O CELL 1.54184 20.4253 9.4945 40.0921 90 92.269 90 ZERR 8 0.0005 0.0002 0.001 0 0.002 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H Cl Cu N O UNIT 328 448 8 8 16 8 L.S. 4 0 0 PLAN 13 TEMP -100 BOND list 4 fmap 2 53 acta OMIT 4 11 5 OMIT 4 11 1 OMIT 5 11 2 OMIT 4 11 3 REM REM REM WGHT 0.081300 9.116700 FVAR 0.14582 CU01 4 0.670137 0.468275 0.627051 11.00000 0.01924 0.03585 = 0.03331 -0.00465 -0.00661 0.00606 CL02 3 0.905969 -0.098690 0.662816 11.00000 0.06787 0.04275 = 0.04424 0.00380 -0.00165 0.02587 O003 6 0.752136 0.398715 0.622792 11.00000 0.02426 0.04225 = 0.04063 0.00139 -0.00355 0.01093 N004 5 0.560224 0.628218 0.652532 11.00000 0.01844 0.03605 = 0.03262 -0.00468 -0.00638 0.00400 N005 5 0.543724 0.565396 0.601568 11.00000 0.02122 0.04577 = 0.03355 -0.00337 -0.00792 0.00448 C006 1 0.789328 0.289597 0.631593 11.00000 0.01377 0.03235 = 0.03503 0.00057 -0.00105 -0.00035 C007 1 0.806017 0.188034 0.607160 11.00000 0.02048 0.03477 = 0.03103 0.00045 -0.00059 -0.00173 C008 1 0.815918 0.275811 0.665038 11.00000 0.01668 0.03369 = 0.03349 -0.00226 -0.00086 -0.00068 C009 1 0.588717 0.555607 0.627620 11.00000 0.02262 0.03484 = 0.03182 -0.00259 -0.00684 -0.00173 C00A 1 0.851544 0.155280 0.673473 11.00000 0.01982 0.03656 = 0.03066 0.00164 -0.00266 -0.00214 AFIX 43 H00A 2 0.867621 0.142402 0.695824 11.00000 -1.20000 AFIX 0 C00B 1 0.592689 0.656416 0.684677 11.00000 0.02115 0.03642 = 0.03390 -0.01069 -0.00688 0.00737 C00C 1 0.843252 0.071300 0.617061 11.00000 0.03155 0.03270 = 0.03349 -0.00358 0.00248 0.00227 AFIX 43 H00C 2 0.854524 0.002784 0.601001 11.00000 -1.20000 AFIX 0 C00D 1 0.577666 0.572272 0.711954 11.00000 0.02234 0.03912 = 0.03549 -0.00642 -0.00486 0.00905 C00E 1 0.863819 0.054434 0.649883 11.00000 0.02776 0.03083 = 0.03614 0.00298 -0.00048 0.00321 C00F 1 0.499680 0.682997 0.642052 11.00000 0.01904 0.04713 = 0.04535 -0.00420 -0.00473 0.01225 AFIX 43 H00F 2 0.471115 0.737864 0.654937 11.00000 -1.20000 AFIX 0 C00G 1 0.526681 0.370778 0.562482 11.00000 0.02669 0.05140 = 0.03276 -0.00092 -0.00689 0.00020 C00H 1 0.782242 0.204859 0.570374 11.00000 0.03191 0.04546 = 0.03019 -0.00262 -0.00375 0.00158 C00I 1 0.807312 0.390174 0.691247 11.00000 0.03462 0.04220 = 0.03944 -0.01042 -0.00941 0.01135 C00J 1 0.637821 0.767066 0.686475 11.00000 0.02715 0.03316 = 0.05196 -0.01137 -0.00603 0.00472 C00K 1 0.553455 0.503771 0.569200 11.00000 0.02311 0.05110 = 0.02964 -0.00280 -0.01026 0.00345 C00L 1 0.488126 0.289166 0.587573 11.00000 0.03509 0.04912 = 0.03594 0.00131 -0.00342 -0.00133 AFIX 13 H00L 2 0.496281 0.333313 0.609999 11.00000 -1.20000 AFIX 0 C00M 1 0.611851 0.600064 0.742089 11.00000 0.03426 0.05063 = 0.03532 -0.00871 -0.00527 0.01442 AFIX 43 H00M 2 0.602888 0.545728 0.761275 11.00000 -1.20000 AFIX 0 C00N 1 0.590377 0.578180 0.546340 11.00000 0.02878 0.05388 = 0.03898 0.00036 -0.00616 -0.00222 C00O 1 0.489597 0.643152 0.610225 11.00000 0.02166 0.05767 = 0.04113 -0.00130 -0.00995 0.01235 AFIX 43 H00O 2 0.452299 0.664265 0.596207 11.00000 -1.20000 AFIX 0 C00P 1 0.536404 0.314693 0.530878 11.00000 0.04217 0.05341 = 0.03763 -0.00600 -0.00415 -0.00386 AFIX 43 H00P 2 0.518258 0.225335 0.525188 11.00000 -1.20000 AFIX 0 C00Q 1 0.658429 0.705177 0.744436 11.00000 0.03881 0.05688 = 0.04747 -0.02598 -0.01781 0.01526 AFIX 43 H00Q 2 0.682273 0.720251 0.764952 11.00000 -1.20000 AFIX 0 C00R 1 0.670552 0.788080 0.717350 11.00000 0.03286 0.04227 = 0.06352 -0.02044 -0.01427 0.00205 AFIX 43 H00R 2 0.701967 0.861586 0.719633 11.00000 -1.20000 AFIX 0 C00S 1 0.571757 0.386340 0.507815 11.00000 0.04786 0.07195 = 0.03210 -0.00807 0.00127 -0.00191 AFIX 43 H00S 2 0.577745 0.345883 0.486479 11.00000 -1.20000 AFIX 0 C00T 1 0.620635 0.721204 0.554191 11.00000 0.04629 0.05514 = 0.04802 0.00103 -0.00650 -0.01278 AFIX 13 H00T 2 0.611595 0.744020 0.577920 11.00000 -1.20000 AFIX 0 C00U 1 0.526784 0.455723 0.709368 11.00000 0.02426 0.04909 = 0.04885 0.00822 -0.00889 0.00118 AFIX 13 H00U 2 0.491289 0.487387 0.693180 11.00000 -1.20000 AFIX 0 C00V 1 0.650671 0.862424 0.657285 11.00000 0.03559 0.03632 = 0.06979 0.00098 -0.00858 -0.00243 AFIX 13 H00V 2 0.618428 0.836397 0.638893 11.00000 -1.20000 AFIX 0 C00W 1 0.848066 0.360129 0.723562 11.00000 0.04876 0.05700 = 0.04144 -0.01682 -0.01557 0.01403 AFIX 137 H00B 2 0.832021 0.273972 0.733938 11.00000 -1.50000 H00D 2 0.843957 0.439301 0.739022 11.00000 -1.50000 H00E 2 0.894176 0.347978 0.718309 11.00000 -1.50000 AFIX 0 C00X 1 0.812098 0.093567 0.547797 11.00000 0.05669 0.06128 = 0.03274 -0.00837 -0.00348 0.00867 AFIX 137 H00G 2 0.859980 0.100925 0.549319 11.00000 -1.50000 H00H 2 0.796552 0.109156 0.524653 11.00000 -1.50000 H00I 2 0.798841 -0.000503 0.554990 11.00000 -1.50000 AFIX 0 C00Y 1 0.598452 0.515620 0.515316 11.00000 0.03829 0.06847 = 0.03753 0.00232 0.00223 -0.00457 AFIX 43 H00Y 2 0.622859 0.563339 0.499094 11.00000 -1.20000 AFIX 0 C00Z 1 0.707047 0.187244 0.567367 11.00000 0.03447 0.06325 = 0.04438 -0.00501 -0.01359 -0.00258 AFIX 137 H00J 2 0.695005 0.094064 0.575667 11.00000 -1.50000 H00K 2 0.692243 0.196347 0.543916 11.00000 -1.50000 H00N 2 0.686193 0.260148 0.580611 11.00000 -1.50000 AFIX 0 C010 1 0.801431 0.349834 0.556884 11.00000 0.04761 0.05609 = 0.03583 0.00799 -0.00020 0.00185 AFIX 137 H01A 2 0.782564 0.423797 0.570591 11.00000 -1.50000 H01B 2 0.784707 0.359531 0.533749 11.00000 -1.50000 H01C 2 0.849270 0.358705 0.557703 11.00000 -1.50000 AFIX 0 C011 1 0.555920 0.320006 0.695637 11.00000 0.04518 0.04256 = 0.06269 -0.00318 -0.01080 -0.00879 AFIX 137 H01D 2 0.573221 0.338399 0.673604 11.00000 -1.50000 H01E 2 0.521766 0.247654 0.693671 11.00000 -1.50000 H01F 2 0.591424 0.287085 0.710847 11.00000 -1.50000 AFIX 0 C012 1 0.830633 0.532314 0.677865 11.00000 0.06829 0.03794 = 0.06386 -0.01376 -0.02394 0.00719 AFIX 137 H01G 2 0.876952 0.525491 0.672561 11.00000 -1.50000 H01H 2 0.825244 0.605222 0.694841 11.00000 -1.50000 H01I 2 0.804594 0.556975 0.657651 11.00000 -1.50000 AFIX 0 C013 1 0.414872 0.296729 0.579001 11.00000 0.03520 0.06596 = 0.07420 0.02075 0.00027 -0.00326 AFIX 137 H01J 2 0.401562 0.395496 0.576608 11.00000 -1.50000 H01K 2 0.390710 0.252778 0.596895 11.00000 -1.50000 H01L 2 0.405225 0.246780 0.557987 11.00000 -1.50000 AFIX 0 C014 1 0.735509 0.397843 0.701299 11.00000 0.04539 0.10024 = 0.03762 -0.01345 -0.00346 0.03410 AFIX 137 H01M 2 0.707722 0.425614 0.681920 11.00000 -1.50000 H01N 2 0.731396 0.467481 0.719137 11.00000 -1.50000 H01O 2 0.721657 0.305319 0.709246 11.00000 -1.50000 AFIX 0 C015 1 0.510015 0.135206 0.589795 11.00000 0.06764 0.06742 = 0.07972 0.02511 0.01868 0.01902 AFIX 137 H01P 2 0.500626 0.088630 0.568322 11.00000 -1.50000 H01Q 2 0.486254 0.087284 0.607271 11.00000 -1.50000 H01R 2 0.557184 0.131100 0.595216 11.00000 -1.50000 AFIX 0 C016 1 0.495130 0.425561 0.742711 11.00000 0.04010 0.07757 = 0.06558 0.02146 0.00448 0.00375 AFIX 137 H01S 2 0.527489 0.381990 0.758185 11.00000 -1.50000 H01T 2 0.457966 0.361427 0.738977 11.00000 -1.50000 H01U 2 0.479721 0.514006 0.752262 11.00000 -1.50000 AFIX 0 C017 1 0.590668 0.837225 0.532538 11.00000 0.09633 0.05212 = 0.09624 -0.00720 -0.03340 0.00379 AFIX 137 H01V 2 0.600505 0.820060 0.509159 11.00000 -1.50000 H01W 2 0.609052 0.928261 0.539627 11.00000 -1.50000 H01X 2 0.543082 0.838333 0.534835 11.00000 -1.50000 AFIX 0 C018 1 0.719487 0.838758 0.644047 11.00000 0.04829 0.09050 = 0.11743 0.04570 0.01338 -0.00527 AFIX 137 H01Y 2 0.752575 0.866876 0.661129 11.00000 -1.50000 H 2 0.724622 0.895438 0.623890 11.00000 -1.50000 HA 2 0.725100 0.738884 0.638690 11.00000 -1.50000 AFIX 0 C019 1 0.694382 0.717601 0.551193 11.00000 0.04960 0.07049 = 0.16179 -0.00250 -0.00130 -0.02391 AFIX 137 H01Z 2 0.712606 0.638115 0.564095 11.00000 -1.50000 HB 2 0.713381 0.805703 0.559861 11.00000 -1.50000 HC 2 0.704824 0.706656 0.527686 11.00000 -1.50000 AFIX 0 C01A 1 0.639179 1.016897 0.665431 11.00000 0.16432 0.03769 = 0.10061 -0.00028 -0.02341 0.01937 AFIX 137 H01 2 0.595408 1.028203 0.674236 11.00000 -1.50000 HD 2 0.642497 1.073466 0.645123 11.00000 -1.50000 HE 2 0.672234 1.048432 0.682178 11.00000 -1.50000 AFIX 0 HKLF 4 REM hz-0515-1_auto_a.res in I2/a REM wR2 = 0.1376, GooF = S = 1.042, Restrained GooF = 1.042 for all data REM R1 = 0.0509 for 5759 Fo > 4sig(Fo) and 0.0577 for all 6597 data REM 429 parameters refined using 0 restraints END WGHT 0.0820 8.9785 REM Highest difference peak 0.588, deepest hole -0.755, 1-sigma level 0.076 Q1 1 0.6639 0.3451 0.6243 11.00000 0.05 0.59 Q2 1 0.6684 0.5868 0.6247 11.00000 0.05 0.55 Q3 1 0.6761 0.4644 0.5980 11.00000 0.05 0.53 Q4 1 0.6662 0.4662 0.6598 11.00000 0.05 0.42 Q5 1 0.7218 0.9067 0.6613 11.00000 0.05 0.32 Q6 1 0.5309 0.1993 0.6018 11.00000 0.05 0.30 Q7 1 0.7935 0.2269 0.6173 11.00000 0.05 0.30 Q8 1 0.6586 0.7452 0.6582 11.00000 0.05 0.29 Q9 1 0.8952 -0.2180 0.6612 11.00000 0.05 0.28 Q10 1 0.8635 0.1327 0.6642 11.00000 0.05 0.26 Q11 1 0.5280 0.4449 0.5610 11.00000 0.05 0.26 Q12 1 0.5798 0.6381 0.6960 11.00000 0.05 0.25 Q13 1 0.6417 0.9213 0.6630 11.00000 0.05 0.25 ; _shelx_res_checksum 24835 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.063 _oxdiff_exptl_absorpt_empirical_full_min 0.241 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 Cu01 Cu 0.67014(2) 0.46828(4) 0.62705(2) 0.02967(14) Uani 1 1 d . . . . . Cl02 Cl 0.90597(4) -0.09869(7) 0.66282(2) 0.0517(2) Uani 1 1 d . . . . . O003 O 0.75214(8) 0.39872(18) 0.62279(4) 0.0358(4) Uani 1 1 d . . . . . N004 N 0.56022(9) 0.6282(2) 0.65253(5) 0.0292(4) Uani 1 1 d . . . . . N005 N 0.54372(9) 0.5654(2) 0.60157(5) 0.0338(4) Uani 1 1 d . . . . . C006 C 0.78933(10) 0.2896(2) 0.63159(6) 0.0271(5) Uani 1 1 d . . . . . C007 C 0.80602(10) 0.1880(2) 0.60716(5) 0.0288(5) Uani 1 1 d . . . . . C008 C 0.81592(10) 0.2758(2) 0.66504(6) 0.0280(5) Uani 1 1 d . . . . . C009 C 0.58872(11) 0.5556(2) 0.62762(6) 0.0300(5) Uani 1 1 d . . . . . C00A C 0.85154(10) 0.1553(2) 0.67347(6) 0.0291(5) Uani 1 1 d . . . . . H00A H 0.867621 0.142402 0.695824 0.035 Uiso 1 1 calc R . . . . C00B C 0.59269(11) 0.6564(2) 0.68468(6) 0.0307(5) Uani 1 1 d . . . . . C00C C 0.84325(12) 0.0713(3) 0.61706(6) 0.0325(5) Uani 1 1 d . . . . . H00C H 0.854524 0.002784 0.601001 0.039 Uiso 1 1 calc R . . . . C00D C 0.57767(11) 0.5723(3) 0.71195(6) 0.0325(5) Uani 1 1 d . . . . . C00E C 0.86382(11) 0.0544(2) 0.64988(6) 0.0316(5) Uani 1 1 d . . . . . C00F C 0.49968(11) 0.6830(3) 0.64205(6) 0.0373(6) Uani 1 1 d . . . . . H00F H 0.471115 0.737864 0.654937 0.045 Uiso 1 1 calc R . . . . C00G C 0.52668(12) 0.3708(3) 0.56248(6) 0.0372(6) Uani 1 1 d . . . . . C00H C 0.78224(12) 0.2049(3) 0.57037(6) 0.0360(5) Uani 1 1 d . . . . . C00I C 0.80731(13) 0.3902(3) 0.69125(6) 0.0390(6) Uani 1 1 d . . . . . C00J C 0.63782(12) 0.7671(3) 0.68647(7) 0.0376(6) Uani 1 1 d . . . . . C00K C 0.55346(11) 0.5038(3) 0.56920(6) 0.0349(5) Uani 1 1 d . . . . . C00L C 0.48813(13) 0.2892(3) 0.58757(6) 0.0402(6) Uani 1 1 d . . . . . H00L H 0.496281 0.333313 0.609999 0.048 Uiso 1 1 calc R . . . . C00M C 0.61185(13) 0.6001(3) 0.74209(6) 0.0402(6) Uani 1 1 d . . . . . H00M H 0.602888 0.545728 0.761275 0.048 Uiso 1 1 calc R . . . . C00N C 0.59038(12) 0.5782(3) 0.54634(6) 0.0407(6) Uani 1 1 d . . . . . C00O C 0.48960(12) 0.6432(3) 0.61022(6) 0.0405(6) Uani 1 1 d . . . . . H00O H 0.452299 0.664265 0.596207 0.049 Uiso 1 1 calc R . . . . C00P C 0.53640(13) 0.3147(3) 0.53088(6) 0.0446(6) Uani 1 1 d . . . . . H00P H 0.518258 0.225335 0.525188 0.053 Uiso 1 1 calc R . . . . C00Q C 0.65843(13) 0.7052(3) 0.74444(7) 0.0482(7) Uani 1 1 d . . . . . H00Q H 0.682273 0.720251 0.764952 0.058 Uiso 1 1 calc R . . . . C00R C 0.67055(13) 0.7881(3) 0.71735(8) 0.0466(7) Uani 1 1 d . . . . . H00R H 0.701967 0.861586 0.719633 0.056 Uiso 1 1 calc R . . . . C00S C 0.57176(15) 0.3863(4) 0.50781(7) 0.0506(7) Uani 1 1 d . . . . . H00S H 0.577745 0.345883 0.486479 0.061 Uiso 1 1 calc R . . . . C00T C 0.62063(15) 0.7212(3) 0.55419(8) 0.0500(7) Uani 1 1 d . . . . . H00T H 0.611595 0.744020 0.577920 0.060 Uiso 1 1 calc R . . . . C00U C 0.52678(12) 0.4557(3) 0.70937(7) 0.0410(6) Uani 1 1 d . . . . . H00U H 0.491289 0.487387 0.693180 0.049 Uiso 1 1 calc R . . . . C00V C 0.65067(13) 0.8624(3) 0.65728(8) 0.0475(7) Uani 1 1 d . . . . . H00V H 0.618428 0.836397 0.638893 0.057 Uiso 1 1 calc R . . . . C00W C 0.84807(15) 0.3601(3) 0.72356(7) 0.0495(7) Uani 1 1 d . . . . . H00B H 0.832021 0.273972 0.733938 0.074 Uiso 1 1 calc GR . . . . H00D H 0.843957 0.439301 0.739022 0.074 Uiso 1 1 calc GR . . . . H00E H 0.894176 0.347978 0.718309 0.074 Uiso 1 1 calc GR . . . . C00X C 0.81210(16) 0.0936(3) 0.54780(7) 0.0504(7) Uani 1 1 d . . . . . H00G H 0.859980 0.100925 0.549319 0.076 Uiso 1 1 calc GR . . . . H00H H 0.796552 0.109156 0.524653 0.076 Uiso 1 1 calc GR . . . . H00I H 0.798841 -0.000503 0.554990 0.076 Uiso 1 1 calc GR . . . . C00Y C 0.59845(14) 0.5156(3) 0.51532(7) 0.0481(7) Uani 1 1 d . . . . . H00Y H 0.622859 0.563339 0.499094 0.058 Uiso 1 1 calc R . . . . C00Z C 0.70705(13) 0.1872(3) 0.56737(7) 0.0478(7) Uani 1 1 d . . . . . H00J H 0.695005 0.094064 0.575667 0.072 Uiso 1 1 calc GR . . . . H00K H 0.692243 0.196347 0.543916 0.072 Uiso 1 1 calc GR . . . . H00N H 0.686193 0.260148 0.580611 0.072 Uiso 1 1 calc GR . . . . C010 C 0.80143(14) 0.3498(3) 0.55688(7) 0.0466(7) Uani 1 1 d . . . . . H01A H 0.782564 0.423797 0.570591 0.070 Uiso 1 1 calc GR . . . . H01B H 0.784707 0.359531 0.533749 0.070 Uiso 1 1 calc GR . . . . H01C H 0.849270 0.358705 0.557703 0.070 Uiso 1 1 calc GR . . . . C011 C 0.55592(15) 0.3200(3) 0.69564(8) 0.0505(7) Uani 1 1 d . . . . . H01D H 0.573221 0.338399 0.673604 0.076 Uiso 1 1 calc GR . . . . H01E H 0.521766 0.247654 0.693671 0.076 Uiso 1 1 calc GR . . . . H01F H 0.591424 0.287085 0.710847 0.076 Uiso 1 1 calc GR . . . . C012 C 0.83063(17) 0.5323(3) 0.67787(9) 0.0574(8) Uani 1 1 d . . . . . H01G H 0.876952 0.525491 0.672561 0.086 Uiso 1 1 calc GR . . . . H01H H 0.825244 0.605222 0.694841 0.086 Uiso 1 1 calc GR . . . . H01I H 0.804594 0.556975 0.657651 0.086 Uiso 1 1 calc GR . . . . C013 C 0.41487(14) 0.2967(4) 0.57900(9) 0.0585(8) Uani 1 1 d . . . . . H01J H 0.401562 0.395496 0.576608 0.088 Uiso 1 1 calc GR . . . . H01K H 0.390710 0.252778 0.596895 0.088 Uiso 1 1 calc GR . . . . H01L H 0.405225 0.246780 0.557987 0.088 Uiso 1 1 calc GR . . . . C014 C 0.73551(15) 0.3978(4) 0.70130(7) 0.0612(9) Uani 1 1 d . . . . . H01M H 0.707722 0.425614 0.681920 0.092 Uiso 1 1 calc GR . . . . H01N H 0.731396 0.467481 0.719137 0.092 Uiso 1 1 calc GR . . . . H01O H 0.721657 0.305319 0.709246 0.092 Uiso 1 1 calc GR . . . . C015 C 0.51002(19) 0.1352(4) 0.58980(10) 0.0712(10) Uani 1 1 d . . . . . H01P H 0.500626 0.088630 0.568322 0.107 Uiso 1 1 calc GR . . . . H01Q H 0.486254 0.087284 0.607271 0.107 Uiso 1 1 calc GR . . . . H01R H 0.557184 0.131100 0.595216 0.107 Uiso 1 1 calc GR . . . . C016 C 0.49513(16) 0.4256(4) 0.74271(8) 0.0610(8) Uani 1 1 d . . . . . H01S H 0.527489 0.381990 0.758185 0.092 Uiso 1 1 calc GR . . . . H01T H 0.457966 0.361427 0.738977 0.092 Uiso 1 1 calc GR . . . . H01U H 0.479721 0.514006 0.752262 0.092 Uiso 1 1 calc GR . . . . C017 C 0.5907(2) 0.8372(4) 0.53254(11) 0.0825(12) Uani 1 1 d . . . . . H01V H 0.600505 0.820060 0.509159 0.124 Uiso 1 1 calc GR . . . . H01W H 0.609052 0.928261 0.539627 0.124 Uiso 1 1 calc GR . . . . H01X H 0.543082 0.838333 0.534835 0.124 Uiso 1 1 calc GR . . . . C018 C 0.71949(18) 0.8388(5) 0.64405(12) 0.0851(13) Uani 1 1 d . . . . . H01Y H 0.752575 0.866876 0.661129 0.128 Uiso 1 1 calc GR . . . . H H 0.724622 0.895438 0.623890 0.128 Uiso 1 1 calc GR . . . . HA H 0.725100 0.738884 0.638690 0.128 Uiso 1 1 calc GR . . . . C019 C 0.69438(19) 0.7176(5) 0.55119(14) 0.0941(15) Uani 1 1 d . . . . . H01Z H 0.712606 0.638115 0.564095 0.141 Uiso 1 1 calc GR . . . . HB H 0.713381 0.805703 0.559861 0.141 Uiso 1 1 calc GR . . . . HC H 0.704824 0.706656 0.527686 0.141 Uiso 1 1 calc GR . . . . C01A C 0.6392(3) 1.0169(4) 0.66543(13) 0.1016(17) Uani 1 1 d . . . . . H01 H 0.595408 1.028203 0.674236 0.152 Uiso 1 1 calc GR . . . . HD H 0.642497 1.073466 0.645123 0.152 Uiso 1 1 calc GR . . . . HE H 0.672234 1.048432 0.682178 0.152 Uiso 1 1 calc GR . . . . 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 Cu01 0.0192(2) 0.0359(2) 0.0333(2) -0.00465(13) -0.00661(13) 0.00606(12) Cl02 0.0679(5) 0.0428(4) 0.0442(4) 0.0038(3) -0.0017(3) 0.0259(3) O003 0.0243(8) 0.0423(10) 0.0406(9) 0.0014(7) -0.0035(7) 0.0109(7) N004 0.0184(9) 0.0361(10) 0.0326(10) -0.0047(8) -0.0064(7) 0.0040(7) N005 0.0212(10) 0.0458(12) 0.0335(10) -0.0034(9) -0.0079(8) 0.0045(8) C006 0.0138(10) 0.0323(12) 0.0350(12) 0.0006(9) -0.0011(8) -0.0003(8) C007 0.0205(11) 0.0348(12) 0.0310(11) 0.0005(9) -0.0006(8) -0.0017(9) C008 0.0167(11) 0.0337(12) 0.0335(12) -0.0023(9) -0.0009(8) -0.0007(8) C009 0.0226(11) 0.0348(12) 0.0318(12) -0.0026(9) -0.0068(9) -0.0017(9) C00A 0.0198(11) 0.0366(12) 0.0307(11) 0.0016(9) -0.0027(8) -0.0021(9) C00B 0.0212(11) 0.0364(12) 0.0339(12) -0.0107(10) -0.0069(9) 0.0074(9) C00C 0.0316(12) 0.0327(12) 0.0335(12) -0.0036(10) 0.0025(9) 0.0023(10) C00D 0.0223(12) 0.0391(13) 0.0355(12) -0.0064(10) -0.0049(9) 0.0091(9) C00E 0.0278(12) 0.0308(12) 0.0361(12) 0.0030(10) -0.0005(9) 0.0032(9) C00F 0.0190(12) 0.0471(14) 0.0453(14) -0.0042(11) -0.0047(9) 0.0122(10) C00G 0.0267(13) 0.0514(15) 0.0328(12) -0.0009(11) -0.0069(9) 0.0002(10) C00H 0.0319(13) 0.0455(14) 0.0302(12) -0.0026(10) -0.0037(9) 0.0016(10) C00I 0.0346(14) 0.0422(14) 0.0394(13) -0.0104(11) -0.0094(10) 0.0114(11) C00J 0.0271(13) 0.0332(13) 0.0520(15) -0.0114(11) -0.0060(11) 0.0047(9) C00K 0.0231(12) 0.0511(14) 0.0296(12) -0.0028(11) -0.0103(9) 0.0034(10) C00L 0.0351(14) 0.0491(15) 0.0359(13) 0.0013(11) -0.0034(10) -0.0013(11) C00M 0.0343(14) 0.0506(15) 0.0353(13) -0.0087(11) -0.0053(10) 0.0144(11) C00N 0.0288(13) 0.0539(16) 0.0390(14) 0.0004(12) -0.0062(10) -0.0022(11) C00O 0.0217(12) 0.0577(16) 0.0411(14) -0.0013(12) -0.0099(10) 0.0123(11) C00P 0.0422(15) 0.0534(16) 0.0376(14) -0.0060(12) -0.0042(11) -0.0039(12) C00Q 0.0388(15) 0.0569(17) 0.0475(16) -0.0260(14) -0.0178(12) 0.0153(12) C00R 0.0329(14) 0.0423(15) 0.0635(18) -0.0204(13) -0.0143(12) 0.0021(11) C00S 0.0479(17) 0.072(2) 0.0321(13) -0.0081(13) 0.0013(11) -0.0019(14) C00T 0.0463(17) 0.0551(17) 0.0480(16) 0.0010(13) -0.0065(12) -0.0128(13) C00U 0.0243(13) 0.0491(16) 0.0489(15) 0.0082(12) -0.0089(11) 0.0012(10) C00V 0.0356(15) 0.0363(14) 0.0698(19) 0.0010(13) -0.0086(13) -0.0024(11) C00W 0.0488(16) 0.0570(17) 0.0414(15) -0.0168(13) -0.0156(12) 0.0140(13) C00X 0.0567(18) 0.0613(18) 0.0327(13) -0.0084(13) -0.0035(12) 0.0087(14) C00Y 0.0383(16) 0.0685(19) 0.0375(14) 0.0023(13) 0.0022(11) -0.0046(13) C00Z 0.0345(15) 0.0632(18) 0.0444(15) -0.0050(13) -0.0136(11) -0.0026(12) C010 0.0476(16) 0.0561(17) 0.0358(14) 0.0080(12) -0.0002(11) 0.0019(13) C011 0.0452(16) 0.0426(15) 0.0627(18) -0.0032(13) -0.0108(13) -0.0088(12) C012 0.068(2) 0.0379(16) 0.0639(19) -0.0138(13) -0.0239(16) 0.0072(13) C013 0.0352(16) 0.066(2) 0.074(2) 0.0208(16) 0.0003(14) -0.0033(14) C014 0.0454(17) 0.100(3) 0.0376(15) -0.0134(16) -0.0035(12) 0.0341(17) C015 0.068(2) 0.067(2) 0.080(2) 0.0251(18) 0.0187(18) 0.0190(18) C016 0.0401(17) 0.078(2) 0.066(2) 0.0215(17) 0.0045(14) 0.0038(15) C017 0.096(3) 0.052(2) 0.096(3) -0.007(2) -0.033(2) 0.004(2) C018 0.048(2) 0.091(3) 0.117(3) 0.046(3) 0.013(2) -0.0053(19) C019 0.050(2) 0.070(3) 0.162(5) -0.002(3) -0.001(2) -0.0239(19) C01A 0.164(5) 0.0377(19) 0.101(3) 0.000(2) -0.023(3) 0.019(2) 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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 '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' O O 0.0492 0.0322 '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 O003 Cu01 C009 173.11(9) . . ? C006 O003 Cu01 141.40(16) . . ? C009 N004 C00B 123.43(18) . . ? C009 N004 C00F 111.60(19) . . ? C00F N004 C00B 124.67(19) . . ? C009 N005 C00K 123.1(2) . . ? C009 N005 C00O 111.3(2) . . ? C00O N005 C00K 125.50(19) . . ? O003 C006 C007 119.8(2) . . ? O003 C006 C008 120.9(2) . . ? C007 C006 C008 119.29(19) . . ? C006 C007 C00H 120.8(2) . . ? C00C C007 C006 119.0(2) . . ? C00C C007 C00H 120.2(2) . . ? C006 C008 C00I 122.0(2) . . ? C00A C008 C006 118.6(2) . . ? C00A C008 C00I 119.4(2) . . ? N004 C009 Cu01 129.99(16) . . ? N004 C009 N005 103.41(19) . . ? N005 C009 Cu01 126.56(18) . . ? C00E C00A C008 120.9(2) . . ? C00D C00B N004 118.9(2) . . ? C00J C00B N004 117.5(2) . . ? C00J C00B C00D 123.6(2) . . ? C00E C00C C007 120.5(2) . . ? C00B C00D C00U 122.3(2) . . ? C00M C00D C00B 116.8(2) . . ? C00M C00D C00U 120.9(2) . . ? C00A C00E Cl02 118.25(18) . . ? C00C C00E Cl02 120.42(18) . . ? C00C C00E C00A 121.3(2) . . ? C00O C00F N004 106.5(2) . . ? C00K C00G C00L 122.9(2) . . ? C00P C00G C00K 116.8(2) . . ? C00P C00G C00L 120.3(2) . . ? C007 C00H C00Z 109.7(2) . . ? C00X C00H C007 112.1(2) . . ? C00X C00H C00Z 107.3(2) . . ? C00X C00H C010 107.3(2) . . ? C010 C00H C007 110.8(2) . . ? C010 C00H C00Z 109.7(2) . . ? C008 C00I C00W 112.0(2) . . ? C008 C00I C012 109.8(2) . . ? C008 C00I C014 110.6(2) . . ? C012 C00I C00W 107.0(2) . . ? C012 C00I C014 111.2(3) . . ? C014 C00I C00W 106.1(2) . . ? C00B C00J C00R 116.4(3) . . ? C00B C00J C00V 123.0(2) . . ? C00R C00J C00V 120.6(2) . . ? C00G C00K N005 118.2(2) . . ? C00G C00K C00N 123.1(2) . . ? C00N C00K N005 118.7(2) . . ? C00G C00L C013 111.0(2) . . ? C00G C00L C015 111.6(2) . . ? C013 C00L C015 109.9(3) . . ? C00Q C00M C00D 121.0(3) . . ? C00K C00N C00T 122.7(2) . . ? C00Y C00N C00K 117.0(3) . . ? C00Y C00N C00T 120.3(3) . . ? C00F C00O N005 107.2(2) . . ? C00S C00P C00G 121.3(3) . . ? C00R C00Q C00M 120.5(2) . . ? C00Q C00R C00J 121.6(3) . . ? C00Y C00S C00P 120.7(3) . . ? C017 C00T C00N 112.3(2) . . ? C019 C00T C00N 111.1(3) . . ? C019 C00T C017 110.5(3) . . ? C00D C00U C011 111.3(2) . . ? C00D C00U C016 112.8(2) . . ? C011 C00U C016 109.8(2) . . ? C00J C00V C018 111.6(2) . . ? C00J C00V C01A 112.2(3) . . ? C01A C00V C018 111.4(3) . . ? C00S C00Y C00N 121.1(3) . . ? 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 Cu01 O003 1.8147(16) . ? Cu01 C009 1.859(2) . ? Cl02 C00E 1.757(2) . ? O003 C006 1.324(3) . ? N004 C009 1.363(3) . ? N004 C00B 1.451(3) . ? N004 C00F 1.391(3) . ? N005 C009 1.367(3) . ? N005 C00K 1.444(3) . ? N005 C00O 1.385(3) . ? C006 C007 1.425(3) . ? C006 C008 1.433(3) . ? C007 C00C 1.393(3) . ? C007 C00H 1.543(3) . ? C008 C00A 1.391(3) . ? C008 C00I 1.526(3) . ? C00A C00E 1.376(3) . ? C00B C00D 1.398(4) . ? C00B C00J 1.398(4) . ? C00C C00E 1.375(3) . ? C00D C00M 1.396(3) . ? C00D C00U 1.519(4) . ? C00F C00O 1.339(4) . ? C00G C00K 1.398(4) . ? C00G C00L 1.515(4) . ? C00G C00P 1.396(4) . ? C00H C00X 1.533(4) . ? C00H C00Z 1.545(4) . ? C00H C010 1.535(4) . ? C00I C00W 1.539(3) . ? C00I C012 1.535(4) . ? C00I C014 1.538(4) . ? C00J C00R 1.398(4) . ? C00J C00V 1.511(4) . ? C00K C00N 1.401(4) . ? C00L C013 1.524(4) . ? C00L C015 1.530(4) . ? C00M C00Q 1.379(4) . ? C00N C00T 1.520(4) . ? C00N C00Y 1.394(4) . ? C00P C00S 1.376(4) . ? C00Q C00R 1.372(5) . ? C00S C00Y 1.372(4) . ? C00T C017 1.516(5) . ? C00T C019 1.516(5) . ? C00U C011 1.531(4) . ? C00U C016 1.535(4) . ? C00V C018 1.538(5) . ? C00V C01A 1.523(4) . ?