#------------------------------------------------------------------------------ #$Date: 2021-08-20 00:42:20 +0300 (Fri, 20 Aug 2021) $ #$Revision: 268138 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564378.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_1564378 loop_ _publ_author_name 'Benk\'o, T\'imea' 'Luk\'acs, D\'avid' 'Frey, Krisztina' 'N\'emeth, Mikl\'os' 'M\'oricz, M\'arta M.' 'Liu, Dongyu' 'Kov\'ats, \'Eva' 'May, N\'ora V.' 'Vayssieres, Lionel' 'Li, Mingtao' 'Pap, J\'ozsef S.' _publ_section_title ; Redox-inactive metal single-site molecular complexes: a new generation of electrocatalysts for oxygen evolution? ; _journal_name_full 'Catalysis Science & Technology' _journal_paper_doi 10.1039/D1CY01087E _journal_year 2021 _chemical_formula_moiety '0.5(C55 H36 Cu3 N15 O3), 0.5(Cl O4), 0.5(C H4 O)' _chemical_formula_sum 'C28 H20.5 Cl0.5 Cu1.5 N7.5 O4' _chemical_formula_weight 639.05 _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 _audit_creation_date 2021-03-22 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-04-01 deposited with the CCDC. 2021-08-13 downloaded from the CCDC. ; _cell_angle_alpha 76.118(2) _cell_angle_beta 87.983(2) _cell_angle_gamma 82.560(2) _cell_formula_units_Z 4 _cell_length_a 12.4454(3) _cell_length_b 13.2667(4) _cell_length_c 16.8433(5) _cell_measurement_reflns_used 9673 _cell_measurement_temperature 100.02(10) _cell_measurement_theta_max 76.1560 _cell_measurement_theta_min 4.4650 _cell_volume 2677.01(13) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.02(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.5908 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.976 _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 -67.00 36.00 1.00 1.00 -- -40.19 38.00 150.00 103 2 \w -74.00 39.00 1.00 1.00 -- -40.19 77.00-150.00 113 3 \w -116.00 -14.00 1.00 1.00 -- -40.19 -38.00 -30.00 102 4 \w -86.00 -6.00 1.00 1.00 -- -40.19 125.00-120.00 80 5 \w 4.00 31.00 1.00 1.00 -- 40.19 86.00 26.69 27 6 \w 35.00 109.00 1.00 3.00 -- 113.00-111.00-150.00 74 7 \w 45.00 74.00 1.00 3.00 -- 113.00-111.00-120.00 29 8 \w 50.00 146.00 1.00 3.00 -- 113.00 -77.00 -90.00 96 9 \w 93.00 174.00 1.00 3.00 -- 113.00 61.00 -60.00 81 10 \w 75.00 109.00 1.00 3.00 -- 113.00-111.00 -60.00 34 11 \w 105.00 176.00 1.00 3.00 -- 113.00 111.00 0.00 71 12 \w 36.00 63.00 1.00 3.00 -- 113.00-111.00 -60.00 27 13 \w 83.00 109.00 1.00 3.00 -- 113.00-111.00-120.00 26 14 \w 35.00 107.00 1.00 3.00 -- 113.00-111.00-180.00 72 15 \w 84.00 170.00 1.00 3.00 -- 113.00 61.00 0.00 86 16 \w 84.00 177.00 1.00 3.00 -- 113.00 55.00 58.57 93 17 \w 59.00 109.00 1.00 3.00 -- 113.00-111.00 90.00 50 18 \w 104.00 178.00 1.00 3.00 -- 113.00 111.00-120.00 74 19 \w 37.00 78.00 1.00 3.00 -- 113.00-111.00 120.00 41 20 \w 84.00 109.00 1.00 3.00 -- 113.00-111.00 120.00 25 21 \w 83.00 170.00 1.00 3.00 -- 113.00 61.00 -30.00 87 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0859877000 _diffrn_orient_matrix_UB_12 0.0925276000 _diffrn_orient_matrix_UB_13 0.0059457000 _diffrn_orient_matrix_UB_21 0.0670700000 _diffrn_orient_matrix_UB_22 0.0241020000 _diffrn_orient_matrix_UB_23 0.0668137000 _diffrn_orient_matrix_UB_31 0.0607640000 _diffrn_orient_matrix_UB_32 0.0734312000 _diffrn_orient_matrix_UB_33 -0.0661625000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0288 _diffrn_reflns_av_unetI/netI 0.0444 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 21558 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.307 _diffrn_reflns_theta_min 3.459 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.446 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.87130 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark black' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.586 _exptl_crystal_description block _exptl_crystal_F_000 1300 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.419 _refine_diff_density_min -0.423 _refine_diff_density_rms 0.072 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 750 _refine_ls_number_reflns 10968 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.0473 _refine_ls_R_factor_gt 0.0383 _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^)+(0.0516P)^2^+0.9383P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0958 _refine_ls_wR_factor_ref 0.1032 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9276 _reflns_number_total 10968 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cy01087e2.cif _cod_data_source_block exp_1057 _cod_original_formula_sum 'C28 H20.50 Cl0.50 Cu1.50 N7.50 O4' _cod_database_code 1564378 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'Cu2 C18 N10 O4' _chemical_oxdiff_usercomment 'PJ2021/1: Cu2Ind #1 ujra' _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_max 0.828 _shelx_estimated_absorpt_t_min 0.640 _diffrn_oxdiff_digest_frames ; 01bc789f0f6c451dfdb48647a92c5614740139136dc ; _diffrn_oxdiff_digest_hkl ; 012eb0f8029f7853092feddbce87ae9e6c56d7 ; _reflns_odcompleteness_completeness 98.94 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _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, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56) 2.b Idealised Me refined as rotating group: C48(H48A,H48B,H48C) 2.c Idealised tetrahedral OH refined as rotating group: O5(H5) ; _shelx_res_file ; TITL exp_1057_a.res in P-1 exp_1057.res created by SHELXL-2018/3 at 19:41:37 on 22-Mar-2021 REM Old TITL exp_1057 in P-1 REM SHELXT solution in P-1: R1 0.194, Rweak 0.008, Alpha 0.048 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C58 N14 O8 Cu3 CELL 1.54184 12.4454 13.2667 16.8433 76.118 87.983 82.56 ZERR 4 0.0003 0.0004 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H Cl Cu N O UNIT 112 82 2 6 30 16 L.S. 4 0 0 PLAN 20 SIZE 0.08 0.2 0.2 list 4 fmap 2 53 ACTA ABIN REM REM REM WGHT 0.051600 0.938300 FVAR 0.34325 CU01 4 0.134777 0.415601 0.300920 11.00000 0.01707 0.02181 = 0.01486 -0.00504 0.00169 -0.00112 CU02 4 0.419767 0.407151 0.132653 11.00000 0.02054 0.02669 = 0.01922 -0.00249 0.00389 0.00065 CU03 4 0.370989 0.113793 0.333504 11.00000 0.02395 0.02001 = 0.02625 -0.00308 0.00366 0.00244 CL00 3 0.104277 0.670191 0.145767 11.00000 0.02662 0.02440 = 0.01879 -0.00473 -0.00094 -0.00015 O1 6 0.256845 0.399490 0.224467 11.00000 0.01984 0.02064 = 0.01725 -0.00303 0.00306 0.00069 O2 6 0.264114 0.239106 0.305817 11.00000 0.02187 0.02233 = 0.02091 -0.00232 0.00217 -0.00032 O3 6 0.392157 0.278278 0.211688 11.00000 0.02201 0.02477 = 0.02584 -0.00375 0.00701 0.00281 O4 6 0.071104 0.593586 0.216399 11.00000 0.03354 0.02643 = 0.02065 -0.00401 0.00223 -0.00059 O5 6 0.249340 0.022594 0.437235 11.00000 0.02339 0.02858 = 0.03937 0.00047 -0.00037 0.00023 AFIX 147 H5 2 0.276286 -0.006091 0.481980 11.00000 -1.50000 AFIX 0 O6 6 0.211303 0.693018 0.159114 11.00000 0.02363 0.03684 = 0.03627 -0.00702 -0.00054 -0.00330 O7 6 0.028832 0.764525 0.136346 11.00000 0.03273 0.02747 = 0.04474 -0.00252 -0.00138 0.00443 N1 5 0.048220 0.369624 0.394949 11.00000 0.01869 0.02258 = 0.01708 -0.00606 0.00068 -0.00012 N2 5 0.225338 0.483132 0.364887 11.00000 0.01920 0.02209 = 0.01921 -0.00589 -0.00108 -0.00054 O8 6 0.104187 0.629514 0.074094 11.00000 0.06188 0.04005 = 0.02088 -0.00909 -0.00055 -0.00883 N3 5 -0.064721 0.265212 0.341909 11.00000 0.02082 0.02850 = 0.01895 -0.00483 -0.00018 -0.00291 N4 5 0.424686 0.164993 0.427342 11.00000 0.02184 0.02112 = 0.02453 0.00024 0.00121 0.00083 N5 5 0.137894 0.428786 0.497061 11.00000 0.02348 0.02158 = 0.01800 -0.00463 -0.00030 0.00034 N6 5 0.037606 0.363111 0.231420 11.00000 0.02006 0.02412 = 0.01701 -0.00615 -0.00105 0.00003 N7 5 0.336645 0.370222 0.044444 11.00000 0.02473 0.03840 = 0.02399 -0.01161 0.00631 -0.00257 N8 5 0.418275 0.546536 0.071126 11.00000 0.02209 0.03021 = 0.01938 -0.00221 0.00387 0.00201 N9 5 0.535774 0.428228 0.206504 11.00000 0.02194 0.03481 = 0.01906 -0.00250 0.00333 0.00103 N10 5 0.527107 0.616179 0.156293 11.00000 0.02346 0.03355 = 0.02786 -0.00634 0.00402 -0.00145 N11 5 0.612615 0.091274 0.422412 11.00000 0.01920 0.03172 = 0.03509 0.00924 0.00399 0.00291 N12 5 0.305298 0.044264 0.255290 11.00000 0.04543 0.02375 = 0.02809 -0.00705 0.00386 -0.00336 N13 5 0.506230 0.028519 0.331781 11.00000 0.03064 0.02231 = 0.03059 0.00248 0.00956 0.00478 N14 5 0.301624 0.546215 -0.040954 11.00000 0.02386 0.04421 = 0.02207 -0.00529 0.00434 0.00149 N15 5 0.465246 -0.073485 0.237211 11.00000 0.06298 0.02542 = 0.03013 -0.00255 0.01485 0.00248 C1 1 0.303932 0.305646 0.247564 11.00000 0.02041 0.02208 = 0.01607 -0.00476 -0.00152 -0.00037 C2 1 -0.028954 0.303049 0.398600 11.00000 0.01854 0.02131 = 0.01832 -0.00304 0.00148 0.00173 C3 1 -0.068901 0.275503 0.483949 11.00000 0.01966 0.02156 = 0.01809 -0.00255 0.00164 0.00234 C4 1 0.065641 0.382293 0.472113 11.00000 0.02003 0.02051 = 0.01725 -0.00421 0.00100 0.00302 C5 1 0.216094 0.477036 0.446638 11.00000 0.02100 0.01924 = 0.01986 -0.00506 -0.00095 0.00098 C6 1 -0.012632 0.325970 0.528743 11.00000 0.01972 0.01910 = 0.01764 -0.00212 0.00083 0.00323 C7 1 -0.147157 0.212628 0.519414 11.00000 0.02132 0.02648 = 0.02152 -0.00367 -0.00007 -0.00100 AFIX 43 H7 2 -0.184438 0.178409 0.489082 11.00000 -1.20000 AFIX 0 C8 1 0.462498 0.623545 0.095772 11.00000 0.02103 0.03078 = 0.02623 -0.00151 0.00850 -0.00001 C9 1 -0.034420 0.294656 0.259753 11.00000 0.01945 0.02694 = 0.01994 -0.00630 0.00028 -0.00155 C10 1 0.304617 0.535402 0.322954 11.00000 0.02314 0.02386 = 0.02408 -0.00685 0.00210 -0.00110 AFIX 43 H10 2 0.309009 0.542639 0.266672 11.00000 -1.20000 AFIX 0 C11 1 -0.111922 0.255975 0.648023 11.00000 0.02858 0.02803 = 0.01562 -0.00282 0.00314 0.00162 AFIX 43 H11 2 -0.128146 0.249448 0.703207 11.00000 -1.20000 AFIX 0 C12 1 0.290903 0.518793 0.486528 11.00000 0.03091 0.02522 = 0.02063 -0.00625 -0.00259 -0.00303 AFIX 43 H12 2 0.284949 0.512589 0.542642 11.00000 -1.20000 AFIX 0 C13 1 0.054146 0.391796 0.149545 11.00000 0.02102 0.02824 = 0.01875 -0.00503 0.00165 -0.00097 AFIX 43 H13 2 0.102428 0.440081 0.129900 11.00000 -1.20000 AFIX 0 C14 1 -0.167153 0.203303 0.603094 11.00000 0.02314 0.02711 = 0.02168 0.00017 0.00407 -0.00094 AFIX 43 H14 2 -0.218254 0.161170 0.629224 11.00000 -1.20000 AFIX 0 C15 1 -0.032763 0.318309 0.611836 11.00000 0.02506 0.02509 = 0.01775 -0.00527 0.00133 0.00209 AFIX 43 H15 2 0.004671 0.352996 0.641700 11.00000 -1.20000 AFIX 0 C16 1 0.527003 0.144649 0.457430 11.00000 0.02154 0.02149 = 0.03268 0.00605 0.00117 -0.00263 C17 1 0.359023 0.589610 0.000328 11.00000 0.02239 0.03679 = 0.01968 -0.00040 0.00647 0.00332 C18 1 0.378655 0.578133 0.359390 11.00000 0.02276 0.02882 = 0.02746 -0.00673 0.00355 -0.00537 AFIX 43 H18 2 0.431962 0.612866 0.328354 11.00000 -1.20000 AFIX 0 C19 1 0.003453 0.353390 0.094116 11.00000 0.02707 0.03736 = 0.01735 -0.00712 0.00179 -0.00144 AFIX 43 H19 2 0.016245 0.376201 0.038344 11.00000 -1.20000 AFIX 0 C20 1 0.569920 0.521166 0.205301 11.00000 0.02007 0.03634 = 0.02034 -0.00661 0.00389 -0.00006 C21 1 0.599159 0.042088 0.365931 11.00000 0.02645 0.02754 = 0.03350 0.01103 0.01215 0.00886 C22 1 0.366870 0.248309 0.536399 11.00000 0.02999 0.02246 = 0.02650 -0.00107 0.00010 -0.00105 AFIX 43 H22 2 0.311240 0.282127 0.562399 11.00000 -1.20000 AFIX 0 C23 1 0.347259 0.216458 0.466995 11.00000 0.02229 0.02522 = 0.02551 0.00003 0.00068 0.00125 AFIX 43 H23 2 0.277294 0.230907 0.446089 11.00000 -1.20000 AFIX 0 C24 1 0.287324 0.441626 -0.020124 11.00000 0.02324 0.04679 = 0.02009 -0.01097 0.00510 -0.00012 C25 1 0.587894 0.340942 0.256770 11.00000 0.02512 0.03481 = 0.02659 0.00134 0.00316 0.00231 AFIX 43 H25 2 0.563391 0.277113 0.258566 11.00000 -1.20000 AFIX 0 C26 1 0.529116 -0.039090 0.280180 11.00000 0.04786 0.02204 = 0.03005 0.00616 0.01742 0.01068 C27 1 0.429516 0.724600 0.037029 11.00000 0.02345 0.03373 = 0.02954 0.00249 0.01052 0.00132 C28 1 -0.085760 0.250046 0.206363 11.00000 0.03127 0.03917 = 0.02411 -0.01070 0.00351 -0.01208 AFIX 43 H28 2 -0.132299 0.200378 0.226940 11.00000 -1.20000 AFIX 0 C29 1 0.369753 0.702165 -0.022757 11.00000 0.02378 0.03849 = 0.02573 0.00464 0.00919 0.00181 C30 1 0.471814 0.228776 0.566797 11.00000 0.03663 0.02281 = 0.02887 0.00157 -0.00589 -0.00836 AFIX 43 H30 2 0.487733 0.249823 0.613438 11.00000 -1.20000 AFIX 0 C31 1 0.372545 0.568565 0.443582 11.00000 0.02733 0.03000 = 0.03117 -0.00948 -0.00470 -0.00554 AFIX 43 H31 2 0.422596 0.595269 0.470058 11.00000 -1.20000 AFIX 0 C32 1 0.321242 0.268383 0.054382 11.00000 0.03546 0.03782 = 0.03151 -0.01312 0.01012 -0.00450 AFIX 43 H32 2 0.357033 0.218861 0.096956 11.00000 -1.20000 AFIX 0 C33 1 0.657099 0.526290 0.255169 11.00000 0.02835 0.04448 = 0.02735 -0.01308 0.00192 -0.00119 AFIX 43 H33 2 0.678433 0.590925 0.255189 11.00000 -1.20000 AFIX 0 C34 1 0.551792 0.177952 0.527059 11.00000 0.02422 0.02755 = 0.03886 0.00489 -0.00512 -0.00662 AFIX 43 H34 2 0.622559 0.165557 0.546315 11.00000 -1.20000 AFIX 0 C35 1 0.199629 0.075205 0.236421 11.00000 0.04202 0.02965 = 0.04122 -0.01089 -0.00041 -0.00602 AFIX 43 H35 2 0.165848 0.133731 0.252739 11.00000 -1.20000 AFIX 0 C36 1 0.354813 -0.039743 0.229385 11.00000 0.05600 0.02181 = 0.02563 -0.00311 0.01244 -0.00217 C37 1 0.691485 -0.016472 0.330475 11.00000 0.03349 0.03386 = 0.04087 0.01564 0.01823 0.01441 C38 1 0.710429 0.437210 0.303403 11.00000 0.02655 0.05488 = 0.02432 -0.01133 -0.00176 0.00130 AFIX 43 H38 2 0.769557 0.440489 0.334543 11.00000 -1.20000 AFIX 0 C39 1 0.674559 0.341359 0.305057 11.00000 0.02852 0.04835 = 0.02508 -0.00219 0.00209 0.00592 AFIX 43 H39 2 0.708308 0.279506 0.337888 11.00000 -1.20000 AFIX 0 C40 1 -0.067245 0.279894 0.122811 11.00000 0.03196 0.04853 = 0.02192 -0.01354 -0.00022 -0.01079 AFIX 43 H40 2 -0.101492 0.251248 0.086793 11.00000 -1.20000 AFIX 0 C41 1 0.330250 0.780234 -0.090230 11.00000 0.03229 0.04884 = 0.03017 0.00970 0.00591 0.00526 AFIX 43 H41 2 0.290978 0.765557 -0.131163 11.00000 -1.20000 AFIX 0 C42 1 0.453100 0.824532 0.034176 11.00000 0.03044 0.03452 = 0.04544 0.00183 0.01075 -0.00117 AFIX 43 H42 2 0.494312 0.838468 0.074381 11.00000 -1.20000 AFIX 0 C43 1 0.217077 0.411560 -0.071508 11.00000 0.02408 0.06236 = 0.02919 -0.01790 0.00431 -0.00178 AFIX 43 H43 2 0.181780 0.461630 -0.114000 11.00000 -1.20000 AFIX 0 C44 1 0.648246 -0.069287 0.281057 11.00000 0.04976 0.03366 = 0.03257 0.00896 0.01867 0.01631 C45 1 0.255291 0.234741 0.004593 11.00000 0.03818 0.05196 = 0.04491 -0.02691 0.01261 -0.01048 AFIX 43 H45 2 0.247428 0.164156 0.013265 11.00000 -1.20000 AFIX 0 C46 1 0.138689 0.025277 0.194394 11.00000 0.05477 0.03631 = 0.04120 -0.00616 -0.00280 -0.01549 AFIX 43 H46 2 0.066547 0.050637 0.181860 11.00000 -1.20000 AFIX 0 C47 1 0.295096 -0.095222 0.188726 11.00000 0.08406 0.03135 = 0.02729 -0.00984 0.01769 -0.01412 AFIX 43 H47 2 0.329174 -0.154356 0.173426 11.00000 -1.20000 AFIX 0 C48 1 0.138784 0.063334 0.448043 11.00000 0.02503 0.03600 = 0.05582 0.00352 0.00125 0.00337 AFIX 137 H48A 2 0.107557 0.097822 0.395721 11.00000 -1.50000 H48B 2 0.136056 0.112483 0.481850 11.00000 -1.50000 H48C 2 0.098710 0.006978 0.473795 11.00000 -1.50000 AFIX 0 C49 1 0.187294 -0.063349 0.171317 11.00000 0.07869 0.03670 = 0.03453 -0.01137 0.00535 -0.02147 AFIX 43 H49 2 0.147933 -0.100338 0.144708 11.00000 -1.20000 AFIX 0 C50 1 0.200461 0.308581 -0.059138 11.00000 0.02842 0.07134 = 0.04041 -0.02946 0.00732 -0.00783 AFIX 43 H50 2 0.153591 0.288387 -0.092560 11.00000 -1.20000 AFIX 0 C51 1 0.352566 0.880848 -0.093110 11.00000 0.04724 0.04173 = 0.04272 0.01854 0.00974 0.00311 AFIX 43 H51 2 0.327156 0.934838 -0.137084 11.00000 -1.20000 AFIX 0 C52 1 0.411552 0.903696 -0.032572 11.00000 0.04604 0.03497 = 0.05723 0.01033 0.01398 -0.00312 AFIX 43 H52 2 0.423668 0.972406 -0.036337 11.00000 -1.20000 AFIX 0 C53 1 0.803148 -0.019510 0.339745 11.00000 0.03341 0.05439 = 0.05492 0.02495 0.01817 0.02070 AFIX 43 H53 2 0.832501 0.018684 0.371361 11.00000 -1.20000 AFIX 0 C54 1 0.868033 -0.085362 0.297173 11.00000 0.04253 0.06709 = 0.06697 0.03061 0.02854 0.03375 AFIX 43 H54 2 0.943000 -0.090592 0.301043 11.00000 -1.20000 AFIX 0 C55 1 0.712852 -0.134949 0.240556 11.00000 0.07074 0.04439 = 0.03912 0.01141 0.02444 0.03047 AFIX 43 H55 2 0.682957 -0.172334 0.208565 11.00000 -1.20000 AFIX 0 C56 1 0.824731 -0.141998 0.250265 11.00000 0.07043 0.05896 = 0.05315 0.01196 0.03190 0.03792 AFIX 43 H56 2 0.870753 -0.185600 0.224675 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_1057_a.res in P-1 REM wR2 = 0.1032, GooF = S = 1.020, Restrained GooF = 1.020 for all data REM R1 = 0.0383 for 9276 Fo > 4sig(Fo) and 0.0473 for all 10968 data REM 750 parameters refined using 0 restraints END WGHT 0.0516 0.9358 REM Highest difference peak 0.419, deepest hole -0.423, 1-sigma level 0.072 Q1 1 0.0607 0.4188 0.3399 11.00000 0.05 0.42 Q2 1 0.3419 0.7232 -0.0387 11.00000 0.05 0.42 Q3 1 0.8952 -0.0425 0.3214 11.00000 0.05 0.40 Q4 1 0.4252 0.3578 0.0943 11.00000 0.05 0.40 Q5 1 0.0806 0.3828 0.3604 11.00000 0.05 0.39 Q6 1 0.4133 0.4839 0.0938 11.00000 0.05 0.38 Q7 1 0.2128 0.4127 0.2604 11.00000 0.05 0.37 Q8 1 0.1325 0.4718 0.3390 11.00000 0.05 0.36 Q9 1 0.3814 0.5753 0.0383 11.00000 0.05 0.36 Q10 1 0.3174 0.1772 0.2989 11.00000 0.05 0.35 Q11 1 0.3968 0.3330 0.1761 11.00000 0.05 0.34 Q12 1 0.0798 0.6213 0.1896 11.00000 0.05 0.34 Q13 1 0.3321 0.0725 0.2792 11.00000 0.05 0.34 Q14 1 0.0638 0.3800 0.4196 11.00000 0.05 0.33 Q15 1 0.3180 0.1958 0.3355 11.00000 0.05 0.33 Q16 1 0.4523 0.6815 0.0627 11.00000 0.05 0.33 Q17 1 0.1165 0.6320 0.0973 11.00000 0.05 0.32 Q18 1 0.1740 0.3538 0.3363 11.00000 0.05 0.32 Q19 1 -0.0594 0.2786 0.3238 11.00000 0.05 0.32 Q20 1 0.5861 0.0939 0.4310 11.00000 0.05 0.32 ; _shelx_res_checksum 56975 _shelx_fab_file ; -15 -6 1 0.0514 0.0826 -15 -5 1 -0.0856 -0.0504 -15 -5 2 -0.0531 0.0424 -15 -4 1 -0.0070 0.1010 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-0.0105 12 4 11 0.0477 -0.0053 12 4 12 0.2191 0.0006 12 4 13 0.3299 0.0046 12 4 14 0.2866 0.0086 12 5 0 0.1995 0.0736 12 5 1 0.1291 0.0654 12 5 2 0.3558 -0.1190 12 5 3 0.2995 0.0238 12 5 4 -0.0662 0.0223 12 5 5 0.0490 -0.0207 12 5 6 0.1518 0.0437 12 5 7 0.0308 -0.0197 12 5 8 0.0714 -0.0048 12 5 9 0.0066 0.0294 12 5 10 0.0159 -0.0039 12 5 11 0.1306 0.0094 12 5 12 0.0871 0.0164 12 5 13 0.1591 0.0405 12 5 14 0.2205 0.0525 12 6 0 0.0448 -0.1234 12 6 1 0.1022 0.0033 12 6 2 -0.1006 0.1079 12 6 3 0.1175 -0.0474 12 6 4 0.1797 -0.0006 12 6 5 -0.0536 0.0113 12 6 6 0.0839 -0.0117 12 6 7 0.1950 0.0519 12 6 8 0.1435 -0.0019 12 6 9 0.1639 -0.0222 12 6 10 -0.0070 0.0091 12 6 11 -0.0761 0.0196 12 6 12 0.0491 0.0502 12 6 13 0.0675 0.0503 12 7 0 -0.3255 0.1522 12 7 1 -0.0835 -0.0319 12 7 2 -0.0803 -0.0455 12 7 3 -0.3272 0.0705 12 7 4 -0.1084 -0.0073 12 7 5 0.0760 0.0102 12 7 6 0.0575 0.0062 12 7 7 0.1924 -0.0330 12 7 8 0.1343 0.0244 12 7 9 0.0206 0.0067 12 7 10 0.0679 -0.0190 12 7 11 -0.0658 -0.0066 12 7 12 -0.1367 0.0159 12 7 13 -0.0163 0.0579 12 8 0 -0.2519 -0.0675 12 8 1 -0.4145 0.1092 12 8 2 -0.1752 0.0237 12 8 3 -0.1610 -0.0580 12 8 4 -0.3044 0.0104 12 8 5 -0.0537 -0.0182 12 8 6 0.0768 0.0159 12 8 7 0.0988 0.0203 12 8 8 0.2017 -0.0412 12 8 9 -0.0171 -0.0129 12 8 10 -0.2097 -0.0019 12 8 11 -0.0617 -0.0084 12 8 12 -0.0163 -0.0082 12 9 0 0.0719 0.0263 12 9 1 -0.0846 -0.0913 12 9 2 -0.3349 0.0140 12 9 3 -0.0940 0.0138 12 9 4 -0.0548 -0.0410 12 9 5 -0.0837 -0.0021 12 9 6 0.1755 -0.0261 12 9 7 0.0923 0.0140 12 9 8 -0.0469 0.0469 12 9 9 0.0748 -0.0097 12 9 10 -0.0583 -0.0137 12 9 11 -0.2280 -0.0037 12 10 0 0.0509 -0.0020 12 10 1 0.2454 0.0359 12 10 2 0.0880 -0.0756 12 10 3 -0.1774 -0.0393 12 10 4 0.1027 -0.0064 12 10 5 0.1159 -0.0076 12 10 6 0.0497 0.0395 12 10 7 0.2783 0.0071 12 10 8 0.0886 0.0239 12 10 9 -0.1804 0.0713 12 10 10 -0.0042 0.0405 12 11 0 0.2911 -0.0354 12 11 1 0.0263 -0.0343 12 11 2 0.2003 0.0235 12 11 3 0.1097 -0.0277 12 11 4 -0.1027 -0.0112 12 11 5 0.2194 0.0092 12 11 6 0.1927 0.0184 12 11 7 -0.0054 0.0753 12 11 8 0.1915 0.0481 12 11 9 0.1481 0.0430 12 12 3 0.0114 0.0276 12 12 4 0.0344 0.0207 12 12 5 -0.1307 0.0400 12 12 6 0.1721 0.0323 12 12 7 0.1807 0.0126 13 -7 0 -0.0244 -0.1350 13 -6 0 0.1292 -0.0981 13 -6 1 0.0954 -0.1343 13 -6 2 -0.1642 0.0590 13 -6 3 -0.0764 -0.0140 13 -6 4 0.2003 -0.0210 13 -5 0 0.1034 0.0244 13 -5 1 0.0942 0.0183 13 -5 2 0.2579 -0.0770 13 -5 3 0.0015 0.0782 13 -5 4 0.0149 0.0397 13 -5 5 0.3576 -0.0210 13 -5 6 0.3325 0.0497 13 -4 0 0.4894 -0.1342 13 -4 1 0.1432 -0.0043 13 -4 2 0.0238 0.0943 13 -4 3 0.3211 -0.0263 13 -4 4 0.0926 0.0554 13 -4 5 -0.0348 0.0521 13 -4 6 0.2784 -0.0125 13 -4 7 0.2776 0.0623 13 -3 0 0.1405 0.1408 13 -3 1 0.5089 -0.0678 13 -3 2 0.2217 -0.0670 13 -3 3 -0.1074 0.0791 13 -3 4 0.1496 -0.0145 13 -3 5 -0.0079 0.0187 13 -3 6 -0.1774 0.0515 13 -3 7 0.1283 0.0026 13 -3 8 0.1845 0.0639 13 -2 0 0.4230 -0.1175 13 -2 1 0.1079 0.1159 13 -2 2 0.4510 -0.0024 13 -2 3 0.1868 -0.1109 13 -2 4 -0.3100 0.0197 13 -2 5 -0.1155 -0.0288 13 -2 6 -0.1164 -0.0131 13 -2 7 -0.2408 0.0468 13 -2 8 0.0249 0.0063 13 -2 9 0.1251 0.0274 13 -1 0 0.5417 0.0448 13 -1 1 0.5585 -0.1760 13 -1 2 0.0932 0.0363 13 -1 3 0.2076 0.0461 13 -1 4 -0.0051 -0.0997 13 -1 5 -0.4270 -0.0141 13 -1 6 -0.2104 -0.0367 13 -1 7 -0.0797 -0.0368 13 -1 8 -0.2176 0.0311 13 -1 9 -0.0859 -0.0006 13 -1 10 0.0871 -0.0173 13 0 0 0.1848 0.0486 13 0 1 0.4873 0.1307 13 0 2 0.4712 -0.1316 13 0 3 -0.0690 -0.0204 13 0 4 -0.1016 0.0669 13 0 5 -0.1569 -0.0590 13 0 6 -0.3493 -0.0040 13 0 7 -0.1489 -0.0148 13 0 8 -0.0105 -0.0429 13 0 9 -0.1815 0.0091 13 0 10 -0.1805 -0.0041 13 1 0 0.3722 -0.1187 13 1 1 0.1807 -0.0476 13 1 2 0.2109 0.1689 13 1 3 0.0757 -0.0350 13 1 4 -0.2935 -0.0332 13 1 5 -0.2414 0.0609 13 1 6 -0.1575 -0.0305 13 1 7 -0.2144 0.0177 13 1 8 -0.1374 0.0231 13 1 9 -0.0177 -0.0293 13 1 10 -0.0728 -0.0109 13 2 0 0.1039 0.1506 13 2 1 0.2053 -0.0260 13 2 2 -0.0116 -0.0975 13 2 3 -0.1324 0.1289 13 2 4 -0.3130 0.0149 13 2 5 -0.4005 -0.0327 13 2 6 -0.2080 0.0471 13 2 7 -0.1212 -0.0228 13 2 8 -0.1537 0.0124 13 2 9 -0.1722 0.0329 13 2 10 -0.0079 -0.0193 13 2 11 0.1605 -0.0277 13 3 0 0.0338 -0.1349 13 3 1 0.1112 0.1014 13 3 2 -0.0690 0.0577 13 3 3 -0.2410 -0.0986 13 3 4 -0.2499 0.0505 13 3 5 -0.4068 0.0011 13 3 6 -0.3620 -0.0396 13 3 7 -0.1463 0.0372 13 3 8 -0.1130 -0.0242 13 3 9 -0.0835 -0.0219 13 3 10 -0.0877 -0.0019 13 3 11 0.0867 -0.0284 13 4 0 0.0765 0.0930 13 4 1 0.1487 -0.1246 13 4 2 0.1696 0.0197 13 4 3 -0.2066 0.0723 13 4 4 -0.3101 -0.0745 13 4 5 -0.1092 0.0097 13 4 6 -0.2239 -0.0113 13 4 7 -0.2123 -0.0460 13 4 8 -0.0683 0.0230 13 4 9 -0.0661 -0.0253 13 4 10 0.0545 -0.0444 13 4 11 0.0875 -0.0333 13 4 12 0.1607 -0.0319 13 5 0 0.2579 -0.0431 13 5 1 0.1010 0.1199 13 5 2 0.1252 -0.0572 13 5 3 0.2605 -0.0281 13 5 4 -0.1079 0.0467 13 5 5 -0.1950 -0.0441 13 5 6 0.1130 0.0234 13 5 7 0.0590 0.0139 13 5 8 0.0203 -0.0378 13 5 9 0.0594 0.0049 13 5 10 0.0006 -0.0188 13 5 11 0.1286 -0.0208 13 5 12 0.1643 -0.0097 13 6 0 0.0636 -0.0308 13 6 1 0.2710 -0.0884 13 6 2 -0.0030 0.0853 13 6 3 -0.0308 -0.0039 13 6 4 0.2777 -0.0254 13 6 5 0.1011 0.0318 13 6 6 0.0305 -0.0255 13 6 7 0.2850 0.0365 13 6 8 0.2528 0.0427 13 6 9 0.1978 -0.0140 13 6 10 0.1411 0.0014 13 6 11 -0.0039 -0.0038 13 6 12 0.0657 0.0265 13 7 0 -0.2155 0.0749 13 7 1 -0.1475 0.0387 13 7 2 0.1200 -0.0847 13 7 3 -0.1282 0.0165 13 7 4 -0.1795 -0.0111 13 7 5 0.2087 -0.0190 13 7 6 0.2589 0.0299 13 7 7 0.2506 -0.0246 13 7 8 0.3393 0.0128 13 7 9 0.2222 0.0368 13 7 10 0.1688 0.0073 13 7 11 0.1100 0.0149 13 8 0 -0.1268 -0.0861 13 8 1 -0.3582 0.0144 13 8 2 -0.3480 0.0439 13 8 3 -0.0439 -0.0707 13 8 4 -0.1518 -0.0375 13 8 5 -0.1468 -0.0527 13 8 6 0.1666 -0.0399 13 8 7 0.2674 0.0231 13 8 8 0.3044 -0.0226 13 8 9 0.2496 -0.0173 13 8 10 0.0333 0.0056 13 9 0 -0.0895 0.0695 13 9 1 0.0144 -0.0497 13 9 2 -0.2620 -0.0442 13 9 3 -0.3219 -0.0077 13 9 4 -0.0555 -0.0682 13 9 5 -0.0413 -0.0420 13 9 6 0.0563 -0.0596 13 9 7 0.1917 -0.0538 13 9 8 0.1232 0.0180 13 9 9 0.1490 -0.0029 13 10 0 0.0956 -0.0404 13 10 1 0.0958 0.0357 13 10 2 0.2268 -0.0336 13 10 3 -0.0279 -0.0621 13 10 4 -0.0817 -0.0390 13 10 5 0.1075 -0.0551 13 10 6 0.0971 -0.0008 13 10 7 0.2123 -0.0073 13 11 4 0.1337 -0.0292 14 -5 0 0.2154 -0.1000 14 -5 1 0.0188 0.0180 14 -5 2 0.1821 -0.0865 14 -4 0 0.3132 -0.0529 14 -4 1 0.2836 -0.1018 14 -4 2 -0.0588 0.0560 14 -4 3 0.1385 -0.0091 14 -4 4 0.1837 -0.0034 14 -3 0 -0.0082 0.1051 14 -3 1 0.2016 0.0513 14 -3 2 0.3470 -0.0925 14 -3 3 -0.0908 0.0349 14 -3 4 0.0008 0.0181 14 -3 5 0.1628 -0.0225 14 -3 6 -0.1130 0.0388 14 -2 0 0.3122 -0.0938 14 -2 1 -0.0439 0.0396 14 -2 2 0.1125 0.0979 14 -2 3 0.3415 -0.0793 14 -2 4 -0.1380 -0.0202 14 -2 5 -0.1757 0.0002 14 -2 6 0.0790 -0.0503 14 -1 0 0.0461 0.1576 14 -1 1 0.4035 -0.0811 14 -1 2 0.0872 -0.0576 14 -1 3 0.0241 0.0893 14 -1 4 0.1851 -0.0506 14 -1 5 -0.1953 -0.0526 14 -1 6 -0.2347 -0.0165 14 -1 7 0.0610 -0.0629 14 0 0 0.1271 -0.0526 14 0 1 0.1531 0.1551 14 0 2 0.4657 -0.0125 14 0 3 0.1263 -0.0931 14 0 4 -0.1121 0.0692 14 0 5 -0.0027 -0.0115 14 0 6 -0.1670 -0.0439 14 0 7 -0.1588 -0.0015 14 0 8 0.0419 -0.0416 14 1 0 0.3193 0.0140 14 1 1 0.2971 -0.1217 14 1 2 0.2015 0.1126 14 1 3 0.2410 0.0728 14 1 4 -0.0709 -0.0637 14 1 5 -0.2061 0.0544 14 1 6 -0.0556 0.0167 14 1 7 -0.0786 -0.0190 14 1 8 -0.1140 0.0297 14 2 0 0.1035 0.0535 14 2 1 0.2848 0.0831 14 2 2 0.1869 -0.1127 14 2 3 -0.0011 0.0509 14 2 4 -0.1499 0.0960 14 2 5 -0.3197 -0.0419 14 2 6 -0.1882 0.0331 14 2 7 -0.0144 0.0247 14 2 8 -0.0483 -0.0081 14 3 0 0.0741 -0.1039 14 3 1 0.1562 -0.0270 14 3 2 0.0355 0.1088 14 3 3 -0.2297 -0.0732 14 3 4 -0.2715 -0.0172 14 3 5 -0.3418 0.0473 14 3 6 -0.3922 -0.0582 14 3 7 -0.1216 0.0024 14 3 8 0.0009 0.0149 14 3 9 -0.0596 -0.0211 14 4 0 0.0631 0.0881 14 4 1 0.0394 -0.0530 14 4 2 0.1006 -0.0800 14 4 3 -0.2029 0.0716 14 4 4 -0.5535 -0.0571 14 4 5 -0.3311 -0.0604 14 4 6 -0.2013 0.0024 14 4 7 -0.2566 -0.0712 14 4 8 -0.0511 -0.0248 14 4 9 0.0037 -0.0084 14 5 0 0.2255 -0.1157 14 5 1 0.1303 0.0565 14 5 2 -0.1049 0.0071 14 5 3 0.0333 -0.0832 14 5 4 -0.1477 0.0222 14 5 5 -0.4812 -0.0528 14 5 6 -0.1552 -0.0560 14 5 7 0.0847 0.0105 14 5 8 -0.0219 -0.0485 14 5 9 0.0457 -0.0331 14 6 0 0.0567 0.0493 14 6 1 0.2962 -0.1043 14 6 2 0.1574 0.0059 14 6 3 -0.2135 0.0215 14 6 4 0.0287 -0.0618 14 6 5 0.1282 0.0095 14 6 6 -0.1205 -0.0325 14 6 7 0.0889 -0.0289 14 6 8 0.2775 0.0359 14 6 9 0.1554 -0.0103 14 7 0 0.0272 -0.0452 14 7 1 -0.1073 0.0571 14 7 2 0.1723 -0.0679 14 7 3 0.1612 -0.0387 14 7 4 -0.1949 -0.0144 14 7 5 0.0440 -0.0593 14 7 6 0.3291 0.0141 14 7 7 0.2138 -0.0082 14 7 8 0.2455 -0.0160 14 8 0 -0.0383 -0.0478 14 8 1 -0.0772 -0.0710 14 8 2 -0.3028 0.0191 14 8 3 -0.0433 -0.0599 14 8 4 0.1154 -0.0669 14 8 5 -0.0893 -0.0585 14 8 6 0.0586 -0.0838 14 8 7 0.3085 -0.0008 14 9 1 -0.0753 -0.0011 14 9 2 -0.0780 -0.0690 14 9 3 -0.3373 -0.0341 14 9 4 -0.1798 -0.0822 15 -2 0 0.0419 0.0137 15 -2 1 -0.1044 -0.0131 15 -2 2 -0.2646 0.1266 15 -1 0 -0.2699 0.1446 15 -1 1 -0.0385 0.0547 15 -1 2 -0.0309 -0.0798 15 -1 3 -0.2642 0.0642 15 -1 4 -0.0055 0.0356 15 0 0 0.0317 -0.0758 15 0 1 -0.2002 0.0722 15 0 2 0.0311 0.0858 15 0 3 0.0533 -0.0891 15 0 4 -0.2473 0.0118 15 1 0 0.0927 0.0838 15 1 1 0.1960 -0.0934 15 1 2 0.0376 -0.0089 15 1 3 0.0558 0.1121 15 1 4 -0.0589 -0.0372 15 1 5 -0.2677 -0.0031 15 2 0 0.1466 -0.0438 15 2 1 0.2422 0.0958 15 2 2 0.2583 -0.0480 15 2 3 0.0687 -0.0479 15 2 4 -0.0843 0.1057 15 3 0 0.1444 -0.0255 15 3 1 0.2749 -0.1030 15 3 2 0.2533 0.0685 15 3 3 -0.0272 0.0025 15 3 4 -0.1934 -0.0676 15 4 0 0.1214 -0.0129 15 4 1 0.1031 0.0074 15 4 2 0.1819 -0.1122 15 4 3 0.0789 0.0152 15 4 4 -0.3915 0.0006 15 4 5 -0.4280 -0.0934 15 5 0 0.1048 -0.0943 15 5 1 0.2225 -0.0537 15 5 2 -0.0556 0.0277 15 5 3 -0.0797 -0.0869 15 5 4 -0.0239 -0.0292 15 5 5 -0.4126 -0.0270 15 6 0 -0.0050 0.0443 15 6 1 0.1577 -0.0518 15 6 2 0.2816 -0.0665 15 6 3 -0.1467 0.0175 15 6 4 -0.2364 -0.0658 15 6 5 0.0715 -0.0374 0 0 0 0.0 0.0 ; _shelx_fab_checksum 85101 _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 1.530 _oxdiff_exptl_absorpt_empirical_full_min 0.835 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 Cu01 Cu 0.13478(2) 0.41560(2) 0.30092(2) 0.01796(8) Uani 1 1 d . . . . . Cu02 Cu 0.41977(3) 0.40715(3) 0.13265(2) 0.02308(8) Uani 1 1 d . . . . . Cu03 Cu 0.37099(3) 0.11379(3) 0.33350(2) 0.02438(8) Uani 1 1 d . . . . . Cl00 Cl 0.10428(4) 0.67019(4) 0.14577(3) 0.02359(11) Uani 1 1 d . . . . . O1 O 0.25685(12) 0.39949(12) 0.22447(9) 0.0199(3) Uani 1 1 d . . . . . O2 O 0.26411(12) 0.23911(12) 0.30582(9) 0.0225(3) Uani 1 1 d . . . . . O3 O 0.39216(13) 0.27828(13) 0.21169(10) 0.0253(3) Uani 1 1 d . . . . . O4 O 0.07110(14) 0.59359(13) 0.21640(10) 0.0275(3) Uani 1 1 d . . . . . O5 O 0.24934(14) 0.02259(14) 0.43724(12) 0.0322(4) Uani 1 1 d . . . . . H5 H 0.276286 -0.006091 0.481980 0.048 Uiso 1 1 calc GR . . . . O6 O 0.21130(14) 0.69302(15) 0.15911(11) 0.0326(4) Uani 1 1 d . . . . . O7 O 0.02883(15) 0.76453(15) 0.13635(12) 0.0367(4) Uani 1 1 d . . . . . N1 N 0.04822(14) 0.36962(14) 0.39495(11) 0.0195(3) Uani 1 1 d . . . . . N2 N 0.22534(14) 0.48313(14) 0.36489(11) 0.0202(3) Uani 1 1 d . . . . . O8 O 0.10419(19) 0.62951(16) 0.07409(11) 0.0404(4) Uani 1 1 d . . . . . N3 N -0.06472(15) 0.26521(16) 0.34191(11) 0.0229(4) Uani 1 1 d . . . . . N4 N 0.42469(15) 0.16499(15) 0.42734(12) 0.0238(4) Uani 1 1 d . . . . . N5 N 0.13789(15) 0.42879(15) 0.49706(11) 0.0213(4) Uani 1 1 d . . . . . N6 N 0.03761(14) 0.36311(15) 0.23142(11) 0.0204(3) Uani 1 1 d . . . . . N7 N 0.33665(16) 0.37022(17) 0.04444(12) 0.0286(4) Uani 1 1 d . . . . . N8 N 0.41828(15) 0.54654(16) 0.07113(11) 0.0251(4) Uani 1 1 d . . . . . N9 N 0.53577(15) 0.42823(17) 0.20650(11) 0.0264(4) Uani 1 1 d . . . . . N10 N 0.52711(16) 0.61618(17) 0.15629(13) 0.0287(4) Uani 1 1 d . . . . . N11 N 0.61262(16) 0.09127(17) 0.42241(13) 0.0323(5) Uani 1 1 d . . . . . N12 N 0.30530(19) 0.04426(17) 0.25529(13) 0.0325(4) Uani 1 1 d . . . . . N13 N 0.50623(17) 0.02852(16) 0.33178(13) 0.0303(4) Uani 1 1 d . . . . . N14 N 0.30162(16) 0.54622(19) -0.04095(12) 0.0311(4) Uani 1 1 d . . . . . N15 N 0.4652(2) -0.07348(18) 0.23721(14) 0.0413(6) Uani 1 1 d . . . . . C1 C 0.30393(17) 0.30565(17) 0.24756(12) 0.0197(4) Uani 1 1 d . . . . . C2 C -0.02895(16) 0.30305(17) 0.39860(13) 0.0201(4) Uani 1 1 d . . . . . C3 C -0.06890(17) 0.27550(17) 0.48395(13) 0.0206(4) Uani 1 1 d . . . . . C4 C 0.06564(17) 0.38229(17) 0.47211(12) 0.0198(4) Uani 1 1 d . . . . . C5 C 0.21609(17) 0.47704(17) 0.44664(13) 0.0203(4) Uani 1 1 d . . . . . C6 C -0.01263(17) 0.32597(16) 0.52874(13) 0.0197(4) Uani 1 1 d . . . . . C7 C -0.14716(17) 0.21263(18) 0.51941(13) 0.0236(4) Uani 1 1 d . . . . . H7 H -0.184438 0.178409 0.489082 0.028 Uiso 1 1 calc R . . . . C8 C 0.46250(18) 0.62355(19) 0.09577(14) 0.0274(5) Uani 1 1 d . . . . . C9 C -0.03442(17) 0.29466(18) 0.25975(13) 0.0221(4) Uani 1 1 d . . . . . C10 C 0.30462(18) 0.53540(18) 0.32295(14) 0.0237(4) Uani 1 1 d . . . . . H10 H 0.309009 0.542639 0.266672 0.028 Uiso 1 1 calc R . . . . C11 C -0.11192(19) 0.25598(19) 0.64802(13) 0.0250(4) Uani 1 1 d . . . . . H11 H -0.128146 0.249448 0.703207 0.030 Uiso 1 1 calc R . . . . C12 C 0.29090(19) 0.51879(18) 0.48653(14) 0.0254(4) Uani 1 1 d . . . . . H12 H 0.284949 0.512589 0.542642 0.031 Uiso 1 1 calc R . . . . C13 C 0.05415(17) 0.39180(18) 0.14955(13) 0.0230(4) Uani 1 1 d . . . . . H13 H 0.102428 0.440081 0.129900 0.028 Uiso 1 1 calc R . . . . C14 C -0.16715(18) 0.20330(18) 0.60309(14) 0.0253(4) Uani 1 1 d . . . . . H14 H -0.218254 0.161170 0.629224 0.030 Uiso 1 1 calc R . . . . C15 C -0.03276(18) 0.31831(18) 0.61184(13) 0.0231(4) Uani 1 1 d . . . . . H15 H 0.004671 0.352996 0.641700 0.028 Uiso 1 1 calc R . . . . C16 C 0.52700(18) 0.14465(18) 0.45743(15) 0.0274(5) Uani 1 1 d . . . . . C17 C 0.35902(18) 0.5896(2) 0.00033(14) 0.0282(5) Uani 1 1 d . . . . . C18 C 0.37866(18) 0.57813(19) 0.35939(14) 0.0262(4) Uani 1 1 d . . . . . H18 H 0.431962 0.612866 0.328354 0.031 Uiso 1 1 calc R . . . . C19 C 0.00345(19) 0.3534(2) 0.09412(13) 0.0274(5) Uani 1 1 d . . . . . H19 H 0.016245 0.376201 0.038344 0.033 Uiso 1 1 calc R . . . . C20 C 0.56992(18) 0.5212(2) 0.20530(13) 0.0260(5) Uani 1 1 d . . . . . C21 C 0.5992(2) 0.0421(2) 0.36593(16) 0.0337(6) Uani 1 1 d . . . . . C22 C 0.3669(2) 0.24831(18) 0.53640(15) 0.0273(5) Uani 1 1 d . . . . . H22 H 0.311240 0.282127 0.562399 0.033 Uiso 1 1 calc R . . . . C23 C 0.34726(18) 0.21646(18) 0.46700(14) 0.0258(4) Uani 1 1 d . . . . . H23 H 0.277294 0.230907 0.446089 0.031 Uiso 1 1 calc R . . . . C24 C 0.28732(19) 0.4416(2) -0.02012(14) 0.0300(5) Uani 1 1 d . . . . . C25 C 0.58789(19) 0.3409(2) 0.25677(15) 0.0309(5) Uani 1 1 d . . . . . H25 H 0.563391 0.277113 0.258566 0.037 Uiso 1 1 calc R . . . . C26 C 0.5291(2) -0.0391(2) 0.28018(16) 0.0372(6) Uani 1 1 d . . . . . C27 C 0.42952(19) 0.7246(2) 0.03703(15) 0.0313(5) Uani 1 1 d . . . . . C28 C -0.0858(2) 0.2500(2) 0.20636(15) 0.0304(5) Uani 1 1 d . . . . . H28 H -0.132299 0.200378 0.226940 0.036 Uiso 1 1 calc R . . . . C29 C 0.36975(19) 0.7022(2) -0.02276(15) 0.0322(5) Uani 1 1 d . . . . . C30 C 0.4718(2) 0.22878(19) 0.56680(15) 0.0302(5) Uani 1 1 d . . . . . H30 H 0.487733 0.249823 0.613438 0.036 Uiso 1 1 calc R . . . . C31 C 0.3725(2) 0.5686(2) 0.44358(15) 0.0288(5) Uani 1 1 d . . . . . H31 H 0.422596 0.595269 0.470058 0.035 Uiso 1 1 calc R . . . . C32 C 0.3212(2) 0.2684(2) 0.05438(16) 0.0343(5) Uani 1 1 d . . . . . H32 H 0.357033 0.218861 0.096956 0.041 Uiso 1 1 calc R . . . . C33 C 0.6571(2) 0.5263(2) 0.25517(15) 0.0330(5) Uani 1 1 d . . . . . H33 H 0.678433 0.590925 0.255189 0.040 Uiso 1 1 calc R . . . . C34 C 0.5518(2) 0.1780(2) 0.52706(16) 0.0320(5) Uani 1 1 d . . . . . H34 H 0.622559 0.165557 0.546315 0.038 Uiso 1 1 calc R . . . . C35 C 0.1996(2) 0.0752(2) 0.23642(18) 0.0371(6) Uani 1 1 d . . . . . H35 H 0.165848 0.133731 0.252739 0.044 Uiso 1 1 calc R . . . . C36 C 0.3548(2) -0.0397(2) 0.22939(15) 0.0355(6) Uani 1 1 d . . . . . C37 C 0.6915(2) -0.0165(2) 0.33048(18) 0.0424(8) Uani 1 1 d . . . . . C38 C 0.7104(2) 0.4372(2) 0.30340(15) 0.0355(6) Uani 1 1 d . . . . . H38 H 0.769557 0.440489 0.334543 0.043 Uiso 1 1 calc R . . . . C39 C 0.6746(2) 0.3414(2) 0.30506(15) 0.0361(6) Uani 1 1 d . . . . . H39 H 0.708308 0.279506 0.337888 0.043 Uiso 1 1 calc R . . . . C40 C -0.0672(2) 0.2799(2) 0.12281(15) 0.0327(5) Uani 1 1 d . . . . . H40 H -0.101492 0.251248 0.086793 0.039 Uiso 1 1 calc R . . . . C41 C 0.3302(2) 0.7802(2) -0.09023(17) 0.0414(7) Uani 1 1 d . . . . . H41 H 0.290978 0.765557 -0.131163 0.050 Uiso 1 1 calc R . . . . C42 C 0.4531(2) 0.8245(2) 0.03418(19) 0.0393(6) Uani 1 1 d . . . . . H42 H 0.494312 0.838468 0.074381 0.047 Uiso 1 1 calc R . . . . C43 C 0.2171(2) 0.4116(3) -0.07151(16) 0.0378(6) Uani 1 1 d . . . . . H43 H 0.181780 0.461630 -0.114000 0.045 Uiso 1 1 calc R . . . . C44 C 0.6482(3) -0.0693(2) 0.28106(17) 0.0439(8) Uani 1 1 d . . . . . C45 C 0.2553(2) 0.2347(3) 0.00459(19) 0.0423(7) Uani 1 1 d . . . . . H45 H 0.247428 0.164156 0.013265 0.051 Uiso 1 1 calc R . . . . C46 C 0.1387(3) 0.0253(2) 0.19439(19) 0.0437(7) Uani 1 1 d . . . . . H46 H 0.066547 0.050637 0.181860 0.052 Uiso 1 1 calc R . . . . C47 C 0.2951(3) -0.0952(2) 0.18873(17) 0.0469(8) Uani 1 1 d . . . . . H47 H 0.329174 -0.154356 0.173426 0.056 Uiso 1 1 calc R . . . . C48 C 0.1388(2) 0.0633(2) 0.4480(2) 0.0421(7) Uani 1 1 d . . . . . H48A H 0.107557 0.097822 0.395721 0.063 Uiso 1 1 calc GR . . . . H48B H 0.136056 0.112483 0.481850 0.063 Uiso 1 1 calc GR . . . . H48C H 0.098710 0.006978 0.473795 0.063 Uiso 1 1 calc GR . . . . C49 C 0.1873(3) -0.0633(3) 0.17132(19) 0.0483(8) Uani 1 1 d . . . . . H49 H 0.147933 -0.100338 0.144708 0.058 Uiso 1 1 calc R . . . . C50 C 0.2005(2) 0.3086(3) -0.05914(18) 0.0440(7) Uani 1 1 d . . . . . H50 H 0.153591 0.288387 -0.092560 0.053 Uiso 1 1 calc R . . . . C51 C 0.3526(3) 0.8808(3) -0.0931(2) 0.0498(8) Uani 1 1 d . . . . . H51 H 0.327156 0.934838 -0.137084 0.060 Uiso 1 1 calc R . . . . C52 C 0.4116(3) 0.9037(3) -0.0326(2) 0.0502(8) Uani 1 1 d . . . . . H52 H 0.423668 0.972406 -0.036337 0.060 Uiso 1 1 calc R . . . . C53 C 0.8031(3) -0.0195(3) 0.3397(2) 0.0569(11) Uani 1 1 d . . . . . H53 H 0.832501 0.018684 0.371361 0.068 Uiso 1 1 calc R . . . . C54 C 0.8680(3) -0.0854(3) 0.2972(3) 0.0712(15) Uani 1 1 d . . . . . H54 H 0.943000 -0.090592 0.301043 0.085 Uiso 1 1 calc R . . . . C55 C 0.7129(3) -0.1349(3) 0.2406(2) 0.0591(11) Uani 1 1 d . . . . . H55 H 0.682957 -0.172334 0.208565 0.071 Uiso 1 1 calc R . . . . C56 C 0.8247(4) -0.1420(3) 0.2503(2) 0.0701(14) Uani 1 1 d . . . . . H56 H 0.870753 -0.185600 0.224675 0.084 Uiso 1 1 calc R . . . . 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 0.01707(14) 0.02181(16) 0.01486(14) -0.00504(11) 0.00169(10) -0.00112(11) Cu02 0.02054(15) 0.02669(18) 0.01922(15) -0.00249(12) 0.00389(11) 0.00065(12) Cu03 0.02395(16) 0.02001(16) 0.02625(17) -0.00308(13) 0.00366(12) 0.00244(12) Cl00 0.0266(2) 0.0244(2) 0.0188(2) -0.00473(18) -0.00094(17) -0.00015(18) O1 0.0198(7) 0.0206(7) 0.0173(6) -0.0030(5) 0.0031(5) 0.0007(5) O2 0.0219(7) 0.0223(8) 0.0209(7) -0.0023(6) 0.0022(6) -0.0003(6) O3 0.0220(7) 0.0248(8) 0.0258(8) -0.0037(6) 0.0070(6) 0.0028(6) O4 0.0335(8) 0.0264(8) 0.0206(7) -0.0040(6) 0.0022(6) -0.0006(6) O5 0.0234(8) 0.0286(9) 0.0394(9) 0.0005(7) -0.0004(7) 0.0002(6) O6 0.0236(8) 0.0368(10) 0.0363(9) -0.0070(8) -0.0005(7) -0.0033(7) O7 0.0327(9) 0.0275(9) 0.0447(10) -0.0025(8) -0.0014(8) 0.0044(7) N1 0.0187(8) 0.0226(9) 0.0171(8) -0.0061(7) 0.0007(6) -0.0001(6) N2 0.0192(8) 0.0221(9) 0.0192(8) -0.0059(7) -0.0011(6) -0.0005(6) O8 0.0619(13) 0.0400(11) 0.0209(8) -0.0091(7) -0.0006(8) -0.0088(9) N3 0.0208(8) 0.0285(10) 0.0189(8) -0.0048(7) -0.0002(6) -0.0029(7) N4 0.0218(9) 0.0211(9) 0.0245(9) 0.0002(7) 0.0012(7) 0.0008(7) N5 0.0235(9) 0.0216(9) 0.0180(8) -0.0046(7) -0.0003(7) 0.0003(7) N6 0.0201(8) 0.0241(9) 0.0170(8) -0.0061(7) -0.0010(6) 0.0000(7) N7 0.0247(9) 0.0384(11) 0.0240(9) -0.0116(8) 0.0063(7) -0.0026(8) N8 0.0221(9) 0.0302(10) 0.0194(8) -0.0022(7) 0.0039(7) 0.0020(7) N9 0.0219(9) 0.0348(11) 0.0191(8) -0.0025(8) 0.0033(7) 0.0010(7) N10 0.0235(9) 0.0335(11) 0.0279(10) -0.0063(8) 0.0040(7) -0.0014(8) N11 0.0192(9) 0.0317(11) 0.0351(11) 0.0092(9) 0.0040(8) 0.0029(8) N12 0.0454(12) 0.0238(10) 0.0281(10) -0.0071(8) 0.0039(9) -0.0034(9) N13 0.0306(10) 0.0223(10) 0.0306(10) 0.0025(8) 0.0096(8) 0.0048(8) N14 0.0239(9) 0.0442(13) 0.0221(9) -0.0053(8) 0.0043(7) 0.0015(8) N15 0.0630(16) 0.0254(11) 0.0301(11) -0.0026(9) 0.0148(11) 0.0025(10) C1 0.0204(9) 0.0221(10) 0.0161(9) -0.0048(8) -0.0015(7) -0.0004(7) C2 0.0185(9) 0.0213(10) 0.0183(9) -0.0030(8) 0.0015(7) 0.0017(7) C3 0.0197(9) 0.0216(10) 0.0181(9) -0.0025(8) 0.0016(7) 0.0023(7) C4 0.0200(9) 0.0205(10) 0.0172(9) -0.0042(8) 0.0010(7) 0.0030(7) C5 0.0210(9) 0.0192(10) 0.0199(9) -0.0051(8) -0.0009(7) 0.0010(7) C6 0.0197(9) 0.0191(10) 0.0176(9) -0.0021(7) 0.0008(7) 0.0032(7) C7 0.0213(10) 0.0265(11) 0.0215(10) -0.0037(8) -0.0001(8) -0.0010(8) C8 0.0210(10) 0.0308(12) 0.0262(11) -0.0015(9) 0.0085(8) 0.0000(8) C9 0.0194(9) 0.0269(11) 0.0199(10) -0.0063(8) 0.0003(7) -0.0015(8) C10 0.0231(10) 0.0239(11) 0.0241(10) -0.0069(8) 0.0021(8) -0.0011(8) C11 0.0286(11) 0.0280(11) 0.0156(9) -0.0028(8) 0.0031(8) 0.0016(9) C12 0.0309(11) 0.0252(11) 0.0206(10) -0.0063(8) -0.0026(8) -0.0030(9) C13 0.0210(10) 0.0282(11) 0.0187(9) -0.0050(8) 0.0016(7) -0.0010(8) C14 0.0231(10) 0.0271(11) 0.0217(10) 0.0002(8) 0.0041(8) -0.0009(8) C15 0.0251(10) 0.0251(11) 0.0178(10) -0.0053(8) 0.0013(8) 0.0021(8) C16 0.0215(10) 0.0215(11) 0.0327(11) 0.0060(9) 0.0012(9) -0.0026(8) C17 0.0224(10) 0.0368(13) 0.0197(10) -0.0004(9) 0.0065(8) 0.0033(9) C18 0.0228(10) 0.0288(12) 0.0275(11) -0.0067(9) 0.0036(8) -0.0054(8) C19 0.0271(11) 0.0374(13) 0.0173(10) -0.0071(9) 0.0018(8) -0.0014(9) C20 0.0201(10) 0.0363(13) 0.0203(10) -0.0066(9) 0.0039(8) -0.0001(8) C21 0.0265(11) 0.0275(12) 0.0335(12) 0.0110(10) 0.0121(10) 0.0089(9) C22 0.0300(11) 0.0225(11) 0.0265(11) -0.0011(9) 0.0001(9) -0.0010(8) C23 0.0223(10) 0.0252(11) 0.0255(10) 0.0000(9) 0.0007(8) 0.0013(8) C24 0.0232(11) 0.0468(15) 0.0201(10) -0.0110(10) 0.0051(8) -0.0001(9) C25 0.0251(11) 0.0348(13) 0.0266(11) 0.0013(10) 0.0032(9) 0.0023(9) C26 0.0479(15) 0.0220(12) 0.0300(12) 0.0062(10) 0.0174(11) 0.0107(10) C27 0.0234(10) 0.0337(13) 0.0295(11) 0.0025(10) 0.0105(9) 0.0013(9) C28 0.0313(12) 0.0392(13) 0.0241(11) -0.0107(10) 0.0035(9) -0.0121(10) C29 0.0238(11) 0.0385(14) 0.0257(11) 0.0046(10) 0.0092(9) 0.0018(9) C30 0.0366(13) 0.0228(11) 0.0289(11) 0.0016(9) -0.0059(9) -0.0084(9) C31 0.0273(11) 0.0300(12) 0.0312(12) -0.0095(10) -0.0047(9) -0.0055(9) C32 0.0355(13) 0.0378(14) 0.0315(12) -0.0131(10) 0.0101(10) -0.0045(10) C33 0.0284(12) 0.0445(15) 0.0273(11) -0.0131(10) 0.0019(9) -0.0012(10) C34 0.0242(11) 0.0276(12) 0.0389(13) 0.0049(10) -0.0051(9) -0.0066(9) C35 0.0420(14) 0.0296(13) 0.0412(14) -0.0109(11) -0.0004(11) -0.0060(10) C36 0.0560(16) 0.0218(12) 0.0256(11) -0.0031(9) 0.0124(11) -0.0022(11) C37 0.0335(14) 0.0339(14) 0.0409(14) 0.0156(12) 0.0182(12) 0.0144(11) C38 0.0266(12) 0.0549(17) 0.0243(11) -0.0113(11) -0.0018(9) 0.0013(11) C39 0.0285(12) 0.0484(16) 0.0251(11) -0.0022(11) 0.0021(9) 0.0059(11) C40 0.0320(12) 0.0485(15) 0.0219(11) -0.0135(10) -0.0002(9) -0.0108(11) C41 0.0323(13) 0.0488(17) 0.0302(13) 0.0097(12) 0.0059(10) 0.0053(11) C42 0.0304(12) 0.0345(14) 0.0454(15) 0.0018(12) 0.0107(11) -0.0012(10) C43 0.0241(11) 0.0624(19) 0.0292(12) -0.0179(12) 0.0043(9) -0.0018(11) C44 0.0498(17) 0.0337(14) 0.0326(13) 0.0090(11) 0.0187(12) 0.0163(12) C45 0.0382(14) 0.0520(17) 0.0449(15) -0.0269(14) 0.0126(12) -0.0105(12) C46 0.0548(17) 0.0363(15) 0.0412(15) -0.0062(12) -0.0028(13) -0.0155(13) C47 0.084(2) 0.0313(14) 0.0273(13) -0.0098(11) 0.0177(14) -0.0141(14) C48 0.0250(12) 0.0360(14) 0.0558(17) 0.0035(12) 0.0012(11) 0.0034(10) C49 0.079(2) 0.0367(15) 0.0345(14) -0.0114(12) 0.0053(14) -0.0215(15) C50 0.0284(13) 0.071(2) 0.0404(15) -0.0295(14) 0.0073(11) -0.0078(12) C51 0.0472(16) 0.0417(17) 0.0427(16) 0.0185(13) 0.0097(13) 0.0031(13) C52 0.0460(16) 0.0350(15) 0.0572(19) 0.0103(14) 0.0140(14) -0.0031(12) C53 0.0334(15) 0.0544(19) 0.0549(18) 0.0249(16) 0.0182(13) 0.0207(13) C54 0.0425(18) 0.067(2) 0.067(2) 0.031(2) 0.0285(18) 0.0338(18) C55 0.071(2) 0.0444(18) 0.0391(16) 0.0114(13) 0.0244(16) 0.0305(16) C56 0.070(3) 0.059(2) 0.053(2) 0.0120(18) 0.0319(19) 0.038(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 O1 Cu01 N2 90.68(7) . . ? O1 Cu01 N6 90.25(7) . . ? N1 Cu01 O1 154.17(7) . . ? N1 Cu01 N2 90.95(8) . . ? N1 Cu01 N6 90.75(8) . . ? N6 Cu01 N2 174.11(8) . . ? O3 Cu02 N7 91.61(8) . . ? O3 Cu02 N9 90.27(8) . . ? N7 Cu02 N9 165.40(8) . . ? N8 Cu02 O3 165.63(7) . . ? N8 Cu02 N7 91.38(9) . . ? N8 Cu02 N9 90.37(9) . . ? O2 Cu03 N4 90.01(7) . . ? O2 Cu03 N12 92.83(8) . . ? N12 Cu03 N4 169.93(8) . . ? N13 Cu03 O2 157.71(8) . . ? N13 Cu03 N4 89.71(9) . . ? N13 Cu03 N12 91.32(10) . . ? O6 Cl00 O4 109.46(11) . . ? O6 Cl00 O7 109.30(12) . . ? O7 Cl00 O4 108.26(11) . . ? O8 Cl00 O4 109.61(11) . . ? O8 Cl00 O6 109.87(12) . . ? O8 Cl00 O7 110.31(13) . . ? C1 O1 Cu01 107.28(13) . . ? C1 O2 Cu03 107.74(13) . . ? C1 O3 Cu02 103.69(13) . . ? C2 N1 Cu01 124.08(14) . . ? C2 N1 C4 109.68(17) . . ? C4 N1 Cu01 125.35(15) . . ? C5 N2 Cu01 125.29(15) . . ? C10 N2 Cu01 116.63(15) . . ? C10 N2 C5 118.03(19) . . ? C2 N3 C9 123.4(2) . . ? C16 N4 Cu03 126.06(17) . . ? C16 N4 C23 118.3(2) . . ? C23 N4 Cu03 115.36(16) . . ? C4 N5 C5 123.74(19) . . ? C9 N6 Cu01 125.42(15) . . ? C9 N6 C13 118.18(19) . . ? C13 N6 Cu01 116.08(15) . . ? C24 N7 Cu02 124.39(18) . . ? C32 N7 Cu02 117.48(18) . . ? C32 N7 C24 117.9(2) . . ? C8 N8 Cu02 125.03(16) . . ? C8 N8 C17 109.8(2) . . ? C17 N8 Cu02 124.59(18) . . ? C20 N9 Cu02 124.82(16) . . ? C20 N9 C25 117.9(2) . . ? C25 N9 Cu02 117.08(18) . . ? C8 N10 C20 122.7(2) . . ? C21 N11 C16 123.1(2) . . ? C35 N12 Cu03 116.91(18) . . ? C35 N12 C36 117.6(3) . . ? C36 N12 Cu03 124.9(2) . . ? C21 N13 Cu03 124.57(18) . . ? C21 N13 C26 110.1(2) . . ? C26 N13 Cu03 123.8(2) . . ? C17 N14 C24 124.3(2) . . ? C26 N15 C36 123.8(2) . . ? O1 C1 O2 120.75(19) . . ? O1 C1 O3 119.23(19) . . ? O2 C1 O3 120.02(19) . . ? N1 C2 C3 108.04(18) . . ? N3 C2 N1 130.20(19) . . ? N3 C2 C3 121.8(2) . . ? C6 C3 C2 107.13(19) . . ? C6 C3 C7 121.9(2) . . ? C7 C3 C2 130.9(2) . . ? N1 C4 C6 107.93(19) . . ? N5 C4 N1 129.8(2) . . ? N5 C4 C6 122.24(19) . . ? N2 C5 N5 124.7(2) . . ? N2 C5 C12 120.3(2) . . ? N5 C5 C12 114.94(19) . . ? C3 C6 C4 107.01(18) . . ? C3 C6 C15 121.8(2) . . ? C15 C6 C4 131.2(2) . . ? C3 C7 C14 116.8(2) . . ? N8 C8 C27 108.3(2) . . ? N10 C8 N8 129.6(2) . . ? N10 C8 C27 121.9(2) . . ? N3 C9 C28 115.5(2) . . ? N6 C9 N3 123.6(2) . . ? N6 C9 C28 120.8(2) . . ? N2 C10 C18 123.4(2) . . ? C14 C11 C15 121.4(2) . . ? C31 C12 C5 120.8(2) . . ? N6 C13 C19 123.5(2) . . ? C11 C14 C7 121.3(2) . . ? C6 C15 C11 116.7(2) . . ? N4 C16 N11 123.3(2) . . ? N4 C16 C34 120.4(2) . . ? N11 C16 C34 116.3(2) . . ? N8 C17 C29 107.4(2) . . ? N14 C17 N8 130.0(2) . . ? N14 C17 C29 122.6(2) . . ? C10 C18 C31 118.9(2) . . ? C13 C19 C40 118.8(2) . . ? N9 C20 N10 124.8(2) . . ? N9 C20 C33 120.4(2) . . ? N10 C20 C33 114.8(2) . . ? N11 C21 N13 129.8(2) . . ? N11 C21 C37 122.3(3) . . ? N13 C21 C37 107.8(3) . . ? C23 C22 C30 118.4(2) . . ? N4 C23 C22 123.4(2) . . ? N7 C24 N14 124.2(2) . . ? N7 C24 C43 120.8(3) . . ? N14 C24 C43 115.0(2) . . ? N9 C25 C39 124.0(3) . . ? N13 C26 C44 107.4(3) . . ? N15 C26 N13 130.2(3) . . ? N15 C26 C44 122.4(3) . . ? C29 C27 C8 106.4(2) . . ? C29 C27 C42 122.6(2) . . ? C42 C27 C8 131.0(3) . . ? C40 C28 C9 120.0(2) . . ? C27 C29 C17 108.0(2) . . ? C27 C29 C41 121.2(3) . . ? C41 C29 C17 130.8(3) . . ? C34 C30 C22 119.2(2) . . ? C12 C31 C18 118.4(2) . . ? N7 C32 C45 123.3(3) . . ? C38 C33 C20 120.7(3) . . ? C30 C34 C16 120.2(2) . . ? N12 C35 C46 124.0(3) . . ? N12 C36 N15 123.7(3) . . ? N12 C36 C47 120.3(3) . . ? N15 C36 C47 116.0(3) . . ? C44 C37 C21 107.2(3) . . ? C44 C37 C53 122.6(3) . . ? C53 C37 C21 130.1(4) . . ? C33 C38 C39 118.8(3) . . ? C25 C39 C38 118.1(2) . . ? C28 C40 C19 118.6(2) . . ? C51 C41 C29 116.6(3) . . ? C27 C42 C52 116.5(3) . . ? C50 C43 C24 120.3(3) . . ? C37 C44 C26 107.2(2) . . ? C37 C44 C55 122.0(3) . . ? C55 C44 C26 130.8(4) . . ? C32 C45 C50 118.8(3) . . ? C35 C46 C49 118.6(3) . . ? C49 C47 C36 121.0(3) . . ? C47 C49 C46 118.3(3) . . ? C43 C50 C45 118.7(3) . . ? C41 C51 C52 122.3(3) . . ? C51 C52 C42 120.9(3) . . ? C37 C53 C54 114.7(4) . . ? C56 C54 C53 122.8(4) . . ? C44 C55 C56 116.8(4) . . ? C54 C56 C55 121.0(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 O1 1.9804(14) . ? Cu01 N1 1.9045(17) . ? Cu01 N2 2.0110(19) . ? Cu01 N6 2.0066(19) . ? Cu02 O3 1.9599(16) . ? Cu02 N7 2.026(2) . ? Cu02 N8 1.889(2) . ? Cu02 N9 2.027(2) . ? Cu03 O2 1.9620(15) . ? Cu03 N4 2.028(2) . ? Cu03 N12 2.027(2) . ? Cu03 N13 1.906(2) . ? Cl00 O4 1.4535(17) . ? Cl00 O6 1.4404(18) . ? Cl00 O7 1.4436(18) . ? Cl00 O8 1.4358(19) . ? O1 C1 1.280(3) . ? O2 C1 1.285(3) . ? O3 C1 1.288(3) . ? O5 C48 1.434(3) . ? N1 C2 1.377(3) . ? N1 C4 1.378(3) . ? N2 C5 1.361(3) . ? N2 C10 1.359(3) . ? N3 C2 1.296(3) . ? N3 C9 1.397(3) . ? N4 C16 1.357(3) . ? N4 C23 1.358(3) . ? N5 C4 1.288(3) . ? N5 C5 1.386(3) . ? N6 C9 1.352(3) . ? N6 C13 1.356(3) . ? N7 C24 1.363(3) . ? N7 C32 1.359(4) . ? N8 C8 1.373(3) . ? N8 C17 1.385(3) . ? N9 C20 1.351(3) . ? N9 C25 1.361(3) . ? N10 C8 1.298(3) . ? N10 C20 1.383(3) . ? N11 C16 1.395(3) . ? N11 C21 1.302(4) . ? N12 C35 1.351(4) . ? N12 C36 1.360(3) . ? N13 C21 1.361(4) . ? N13 C26 1.390(4) . ? N14 C17 1.288(4) . ? N14 C24 1.381(4) . ? N15 C26 1.287(5) . ? N15 C36 1.390(4) . ? C2 C3 1.481(3) . ? C3 C6 1.382(3) . ? C3 C7 1.390(3) . ? C4 C6 1.483(3) . ? C5 C12 1.408(3) . ? C6 C15 1.395(3) . ? C7 C14 1.401(3) . ? C8 C27 1.481(3) . ? C9 C28 1.400(3) . ? C10 C18 1.374(3) . ? C11 C14 1.396(4) . ? C11 C15 1.397(3) . ? C12 C31 1.373(3) . ? C13 C19 1.372(3) . ? C16 C34 1.405(4) . ? C17 C29 1.472(4) . ? C18 C31 1.393(3) . ? C19 C40 1.387(4) . ? C20 C33 1.413(3) . ? C21 C37 1.491(3) . ? C22 C23 1.374(4) . ? C22 C30 1.390(4) . ? C24 C43 1.408(4) . ? C25 C39 1.375(4) . ? C26 C44 1.485(4) . ? C27 C29 1.382(4) . ? C27 C42 1.384(4) . ? C28 C40 1.387(3) . ? C29 C41 1.396(3) . ? C30 C34 1.374(4) . ? C32 C45 1.378(4) . ? C33 C38 1.368(4) . ? C35 C46 1.381(4) . ? C36 C47 1.408(5) . ? C37 C44 1.372(5) . ? C37 C53 1.398(5) . ? C38 C39 1.395(4) . ? C41 C51 1.388(5) . ? C42 C52 1.403(4) . ? C43 C50 1.373(5) . ? C44 C55 1.391(4) . ? C45 C50 1.397(5) . ? C46 C49 1.385(5) . ? C47 C49 1.373(5) . ? C51 C52 1.389(6) . ? C53 C54 1.417(5) . ? C54 C56 1.378(7) . ? C55 C56 1.396(6) . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.000 113.3 4.9 CH3OH 2 0.161 0.379 0.699 14.8 0.1 ? 3 0.839 0.621 0.301 14.8 0.1 ?