#------------------------------------------------------------------------------ #$Date: 2021-09-24 01:23:15 +0300 (Fri, 24 Sep 2021) $ #$Revision: 269266 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564715.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_1564715 loop_ _publ_author_name 'Aldridge, Simon' 'McManus, Caitil\'in' 'Hicks, Jamie' 'Goicoechea, Jose M.' 'Cui, Xianlu' 'Zhao, Lili' 'Frenking, Gernot' _publ_section_title ; Coinage metal aluminyl complexes: probing regiochemistry and mechanism in the insertion and reduction of carbon dioxide ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC04676D _journal_year 2021 _chemical_formula_moiety 'C94 H124 Al2 Cu K N4 O2, 0.5(C6 H14)' _chemical_formula_sum 'C97 H131 Al2 Cu K N4 O2' _chemical_formula_weight 1541.65 _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 _audit_creation_date 2021-02-08 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-05-24 deposited with the CCDC. 2021-09-16 downloaded from the CCDC. ; _cell_angle_alpha 97.788(2) _cell_angle_beta 101.490(2) _cell_angle_gamma 107.207(2) _cell_formula_units_Z 2 _cell_length_a 12.8390(3) _cell_length_b 18.1142(3) _cell_length_c 22.4774(5) _cell_measurement_reflns_used 18606 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 76.1830 _cell_measurement_theta_min 3.7400 _cell_volume 4786.76(19) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.15 _diffrn_detector_area_resol_mean 10.4102 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0370 _diffrn_reflns_av_unetI/netI 0.0416 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 53406 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.147 _diffrn_reflns_theta_min 3.640 _exptl_absorpt_coefficient_mu 1.229 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.93397 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.070 _exptl_crystal_description needle _exptl_crystal_F_000 1662 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.398 _refine_diff_density_min -0.463 _refine_diff_density_rms 0.077 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1147 _refine_ls_number_reflns 19763 _refine_ls_number_restraints 189 _refine_ls_restrained_S_all 1.100 _refine_ls_R_factor_all 0.0686 _refine_ls_R_factor_gt 0.0556 _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^)+(0.1098P)^2^+1.7085P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1600 _refine_ls_wR_factor_ref 0.1750 _reflns_Friedel_coverage 0.000 _reflns_number_gt 15976 _reflns_number_total 19763 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc04676d2.cif _cod_data_source_block 2 _cod_original_cell_volume 4786.76(18) _cod_database_code 1564715 _publcif_datablock.id {a5ad1bca-5f95-47d0-b18f-edeabdbe7297} _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.952 _shelx_estimated_absorpt_t_min 0.741 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C14-C15 = C14-C16 = C14-C17 1.53 with sigma of 0.008 C14-C15A = C14-C16A = C14-C17A 1.53 with sigma of 0.008 C45-C46 = C45-C47 1.53 with sigma of 0.008 C45A-C46A = C45A-C47A 1.53 with sigma of 0.008 C67-C68 = C67-C69 = C67-C70 1.53 with sigma of 0.008 C67-C68A = C67-C69A = C67-C70A 1.53 with sigma of 0.008 C95-C96 = C96-C97 = C97-C98 = C98-C99 = C99-C100 1.53 with sigma of 0.008 C15-C16 = C16-C17 = C17-C15 2.5 with sigma of 0.008 C15A-C16A = C16A-C17A = C17A-C15A 2.5 with sigma of 0.008 C46-C47 2.5 with sigma of 0.008 C46A-C47A 2.5 with sigma of 0.008 C68-C69 = C69-C70 = C70-C68 2.5 with sigma of 0.008 C68A-C69A = C69A-C70A = C70A-C68A 2.5 with sigma of 0.008 C95-C97 = C96-C98 = C97-C99 = C98-C100 2.5 with sigma of 0.008 3. Uiso/Uaniso restraints and constraints C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 C14 \\sim C15A \\sim C16A \\sim C17A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 C45 \\sim C46 \\sim C47: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 C45A \\sim C46A \\sim C47A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 C67 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 C67 \\sim C68A \\sim C69A \\sim C70A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006 Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006 4. Others Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)= Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1) Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)= Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1) Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)= Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2) Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)= Sof(H32B)=Sof(H32C)=FVAR(2) Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)= Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(3) Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)= Sof(H47B)=Sof(H47C)=FVAR(3) Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)= Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(4) Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)= Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(4) Fixed Sof: C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C96(0.5) H96A(0.5) H96B(0.5) C97(0.5) H97A(0.5) H97B(0.5) C98(0.5) H98A(0.5) H98B(0.5) C99(0.5) H99A(0.5) H99B(0.5) C100(0.5) H10A(0.5) H10B(0.5) H10C(0.5) 5.a Ternary CH refined with riding coordinates: C30(H30), C33(H33), C42(H42), C45(H45), C77(H77), C80(H80), C89(H89), C92(H92), C30A(H30A), C45A(H45A) 5.b Secondary CH2 refined with riding coordinates: C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B) 5.c Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38), C39(H39), C40(H40), C50(H50), C52(H52), C56(H56), C58(H58), C73(H73), C74(H74), C75(H75), C85(H85), C86(H86), C87(H87) 5.d Idealised Me refined as rotating group: C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B, H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A, H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B, H46C), C47(H47A,H47B,H47C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A, H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,H79B, H79C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C90(H90A,H90B,H90C), C91(H91A, H91B,H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C100(H10A,H10B,H10C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C17A(H17D, H17E,H17F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D, H70E,H70F) ; _shelx_res_file ; TITL C:\270CMJ~1\270cmjh18_a.res in P-1 270cmjh18_a.res created by SHELXL-2018/3 at 10:38:40 on 08-Feb-2021 CELL 1.54184 12.839 18.1142 22.4774 97.788 101.49 107.207 ZERR 2 0.0003 0.0003 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H Al Cu K N O UNIT 194 262 4 2 2 8 4 DFIX 1.53 0.008 C14 C15 C14 C16 C14 C17 DFIX 1.53 0.008 C14 C15A C14 C16A C14 C17A DFIX 1.53 0.008 C45 C46 C45 C47 DFIX 1.53 0.008 C45A C46A C45A C47A DFIX 1.53 0.008 C67 C68 C67 C69 C67 C70 DFIX 1.53 0.008 C67 C68A C67 C69A C67 C70A DFIX 1.53 0.008 C95 C96 C96 C97 C97 C98 C98 C99 C99 C100 DANG 2.5 0.008 C15 C16 C16 C17 C17 C15 DANG 2.5 0.008 C15A C16A C16A C17A C17A C15A DANG 2.5 0.008 C46 C47 DANG 2.5 0.008 C46A C47A DANG 2.5 0.008 C68 C69 C69 C70 C70 C68 DANG 2.5 0.008 C68A C69A C69A C70A C70A C68A DANG 2.5 0.008 C95 C97 C96 C98 C97 C99 C98 C100 SIMU 0.005 0.01 2 C14 C15 C16 C17 SIMU 0.005 0.01 2 C14 C15A C16A C17A SIMU 0.005 0.01 2 C45 C46 C47 SIMU 0.005 0.01 2 C45A C46A C47A SIMU 0.005 0.01 2 C67 C68 C69 C70 SIMU 0.005 0.01 2 C67 C68A C69A C70A SIMU 0.003 0.006 2 C95 C96 C97 C98 C99 C100 ISOR 0.003 0.006 C15 C16 C32A C79 L.S. 20 PLAN 20 SIZE 0.26 0.05 0.04 TEMP -123 FREE K1 H31d GRID fmap 2 acta MERG 2 OMIT -1 3 2 OMIT 2 -3 3 OMIT -2 2 0 OMIT 2 -3 1 OMIT -1 2 0 OMIT 0 -1 3 OMIT -1 3 1 OMIT 1 0 2 OMIT 1 -1 5 OMIT 1 -1 3 OMIT -1 3 0 REM REM REM WGHT 0.109800 1.708500 FVAR 0.34203 0.50927 0.55101 0.57345 0.59468 CU1 4 0.373364 0.656078 0.732165 11.00000 0.02665 0.02242 = 0.02997 0.01111 0.00903 0.01278 K1 5 0.596326 0.716726 0.695493 11.00000 0.03962 0.04947 = 0.06505 0.03974 0.02554 0.02850 AL1 3 0.394969 0.529554 0.738341 11.00000 0.02168 0.02003 = 0.02188 0.00653 0.00320 0.00934 AL2 3 0.338004 0.779171 0.730272 11.00000 0.02061 0.02089 = 0.01998 0.00777 0.00568 0.01041 O1 7 0.381640 0.470057 0.808950 11.00000 0.02019 0.02113 = 0.02491 0.00839 0.00368 0.00646 O2 7 0.196990 0.810895 0.697928 11.00000 0.02034 0.02168 = 0.01837 0.00676 0.00698 0.01041 N1 6 0.545217 0.522189 0.760911 11.00000 0.02396 0.02626 = 0.02491 0.01224 0.00716 0.01234 N2 6 0.256140 0.443931 0.700392 11.00000 0.02479 0.02348 = 0.02655 0.00371 0.00031 0.00909 N3 6 0.380099 0.833461 0.665986 11.00000 0.01899 0.02440 = 0.02282 0.01024 0.00682 0.01171 N4 6 0.312398 0.822604 0.806709 11.00000 0.02469 0.03207 = 0.01866 0.00782 0.00381 0.01493 C1 1 0.477777 0.451779 0.833848 11.00000 0.02192 0.02594 = 0.02449 0.00909 0.00339 0.00980 C2 1 0.566373 0.481058 0.807448 11.00000 0.02584 0.02587 = 0.02446 0.01044 0.00593 0.01104 C3 1 0.665719 0.465574 0.831103 11.00000 0.02619 0.03775 = 0.03221 0.01774 0.01105 0.01618 AFIX 43 H3 2 0.729958 0.485753 0.815737 11.00000 -1.20000 AFIX 0 C4 1 0.671473 0.420877 0.876955 11.00000 0.03009 0.04194 = 0.03417 0.01957 0.00794 0.02042 C5 1 0.576313 0.390252 0.899277 11.00000 0.03413 0.03831 = 0.03436 0.02236 0.00978 0.01679 AFIX 43 H5 2 0.580157 0.358991 0.929811 11.00000 -1.20000 AFIX 0 C6 1 0.475873 0.404878 0.877420 11.00000 0.02839 0.02993 = 0.02829 0.01382 0.00815 0.01163 C7 1 0.364318 0.373593 0.896053 11.00000 0.02816 0.03609 = 0.03478 0.01927 0.01052 0.01161 C8 1 0.269718 0.354021 0.836585 11.00000 0.02598 0.02835 = 0.03975 0.01411 0.00728 0.00824 C9 1 0.169488 0.289647 0.819731 11.00000 0.03666 0.03074 = 0.06271 0.02403 0.00624 0.00193 AFIX 43 H9 2 0.154863 0.253921 0.846737 11.00000 -1.20000 AFIX 0 C10 1 0.091163 0.277555 0.763803 11.00000 0.03687 0.03074 = 0.07291 0.01692 -0.00539 -0.00429 C11 1 0.114901 0.326406 0.721461 11.00000 0.03359 0.02796 = 0.05151 0.00760 -0.00937 0.00036 AFIX 43 H11 2 0.062699 0.315622 0.682318 11.00000 -1.20000 AFIX 0 C12 1 0.215226 0.391186 0.736403 11.00000 0.02762 0.02030 = 0.03534 0.00568 0.00186 0.00834 C13 1 0.283802 0.403241 0.795629 11.00000 0.02121 0.02051 = 0.03345 0.00606 0.00432 0.00408 C14 1 -0.021545 0.208879 0.746356 11.00000 0.04717 0.04386 = 0.11352 0.03073 -0.01121 -0.01629 PART 1 C15 1 -0.023010 0.149137 0.787010 21.00000 0.06289 0.05945 = 0.10327 0.04224 -0.00028 -0.01492 AFIX 137 H15A 2 -0.013644 0.174476 0.830017 21.00000 -1.50000 H15B 2 0.038736 0.128352 0.784733 21.00000 -1.50000 H15C 2 -0.095076 0.105720 0.772727 21.00000 -1.50000 AFIX 0 C16 1 -0.022690 0.157957 0.679417 21.00000 0.07084 0.04460 = 0.10037 0.02143 -0.01448 -0.00541 AFIX 137 H16A 2 -0.087581 0.109066 0.667420 21.00000 -1.50000 H16B 2 0.046978 0.145024 0.683533 21.00000 -1.50000 H16C 2 -0.028147 0.189535 0.647537 21.00000 -1.50000 AFIX 0 C17 1 -0.117878 0.237299 0.734268 21.00000 0.03707 0.06056 = 0.13347 0.03896 0.00653 -0.00554 AFIX 137 H17A 2 -0.186161 0.192893 0.712481 21.00000 -1.50000 H17B 2 -0.104146 0.276966 0.708530 21.00000 -1.50000 H17C 2 -0.127722 0.261036 0.773712 21.00000 -1.50000 AFIX 0 PART 0 C18 1 0.351536 0.438574 0.942873 11.00000 0.03828 0.04849 = 0.03730 0.01469 0.01500 0.01513 AFIX 137 H18A 2 0.277057 0.420161 0.951211 11.00000 -1.50000 H18B 2 0.359397 0.486217 0.925609 11.00000 -1.50000 H18C 2 0.410013 0.450731 0.981621 11.00000 -1.50000 AFIX 0 C19 1 0.359561 0.300964 0.924962 11.00000 0.04132 0.04655 = 0.04896 0.03231 0.01587 0.01390 AFIX 137 H19A 2 0.285838 0.280084 0.933724 11.00000 -1.50000 H19B 2 0.418906 0.316146 0.963675 11.00000 -1.50000 H19C 2 0.370902 0.260298 0.895942 11.00000 -1.50000 AFIX 0 C20 1 0.780868 0.405179 0.904219 11.00000 0.03386 0.05903 = 0.04726 0.03224 0.01231 0.02791 C21 1 0.873071 0.436422 0.871076 11.00000 0.03929 0.09733 = 0.07519 0.05654 0.02620 0.04253 AFIX 137 H21A 2 0.891424 0.493700 0.875398 11.00000 -1.50000 H21B 2 0.846213 0.410921 0.826975 11.00000 -1.50000 H21C 2 0.940569 0.424634 0.889649 11.00000 -1.50000 AFIX 0 C22 1 0.824324 0.445676 0.972712 11.00000 0.03889 0.07585 = 0.05053 0.02750 0.00085 0.02519 AFIX 137 H22A 2 0.890780 0.432704 0.991254 11.00000 -1.50000 H22B 2 0.765321 0.427312 0.994278 11.00000 -1.50000 H22C 2 0.844776 0.503017 0.976586 11.00000 -1.50000 AFIX 0 C23 1 0.756419 0.315364 0.898152 11.00000 0.05745 0.06318 = 0.06578 0.03258 0.01817 0.04315 AFIX 137 H23A 2 0.825286 0.305550 0.917271 11.00000 -1.50000 H23B 2 0.730826 0.289379 0.854155 11.00000 -1.50000 H23C 2 0.697629 0.294164 0.919178 11.00000 -1.50000 AFIX 0 C24 1 0.642941 0.580197 0.754414 11.00000 0.02376 0.02767 = 0.02704 0.01391 0.00726 0.01422 C25 1 0.704605 0.646065 0.803312 11.00000 0.02883 0.03248 = 0.02888 0.01374 0.00804 0.01088 C26 1 0.802866 0.700464 0.797170 11.00000 0.03042 0.03569 = 0.04071 0.01410 0.00663 0.00708 AFIX 43 H26 2 0.845235 0.744265 0.830275 11.00000 -1.20000 AFIX 0 C27 1 0.839438 0.691439 0.743440 11.00000 0.02930 0.04487 = 0.05035 0.02505 0.01636 0.01076 AFIX 43 H27 2 0.907475 0.728072 0.740312 11.00000 -1.20000 AFIX 0 C28 1 0.777023 0.629385 0.694751 11.00000 0.03594 0.04942 = 0.04150 0.02515 0.02183 0.02240 AFIX 43 H28 2 0.801289 0.624664 0.657581 11.00000 -1.20000 AFIX 0 C29 1 0.678218 0.572848 0.698760 11.00000 0.03161 0.03588 = 0.03067 0.01645 0.01257 0.01936 PART 1 C30 1 0.609079 0.500899 0.643899 31.00000 0.05960 0.03608 = 0.01793 -0.00179 0.00987 0.01082 AFIX 13 H30 2 0.527464 0.485283 0.643658 31.00000 -1.20000 AFIX 0 C31 1 0.624583 0.526718 0.583755 31.00000 0.12580 0.08769 = 0.03061 0.00790 0.02113 0.00502 AFIX 137 H31A 2 0.609700 0.576665 0.583025 31.00000 -1.50000 H31B 2 0.571971 0.486159 0.548459 31.00000 -1.50000 H31C 2 0.702076 0.533981 0.580996 31.00000 -1.50000 AFIX 0 C32 1 0.652401 0.434547 0.656620 31.00000 0.08728 0.05825 = 0.09499 -0.02187 -0.01991 0.04498 AFIX 137 H32A 2 0.615033 0.388834 0.622101 31.00000 -1.50000 H32B 2 0.636473 0.419861 0.695078 31.00000 -1.50000 H32C 2 0.733933 0.451702 0.660972 31.00000 -1.50000 AFIX 0 PART 0 C33 1 0.667491 0.661658 0.862707 11.00000 0.03916 0.03556 = 0.03039 0.00412 0.01149 0.00433 AFIX 13 H33 2 0.598121 0.616718 0.860418 11.00000 -1.20000 AFIX 0 C34 1 0.637541 0.737491 0.868836 11.00000 0.05653 0.04447 = 0.04943 0.00073 0.01847 0.01718 AFIX 137 H34A 2 0.703475 0.782279 0.869499 11.00000 -1.50000 H34B 2 0.614395 0.746197 0.907462 11.00000 -1.50000 H34C 2 0.575549 0.732619 0.833475 11.00000 -1.50000 AFIX 0 C35 1 0.757887 0.664817 0.919910 11.00000 0.07054 0.06238 = 0.03045 0.01271 0.00827 0.01974 AFIX 137 H35A 2 0.777782 0.616547 0.914450 11.00000 -1.50000 H35B 2 0.728665 0.669094 0.956859 11.00000 -1.50000 H35C 2 0.825007 0.710831 0.924993 11.00000 -1.50000 AFIX 0 C36 1 0.183546 0.432947 0.640102 11.00000 0.02526 0.03153 = 0.02535 0.00224 -0.00036 0.00987 C37 1 0.191201 0.381176 0.589838 11.00000 0.04290 0.05851 = 0.03385 -0.01188 -0.00607 0.02404 C38 1 0.118230 0.369061 0.531194 11.00000 0.05339 0.06594 = 0.03025 -0.00943 -0.00472 0.01826 AFIX 43 H38 2 0.124593 0.335397 0.496818 11.00000 -1.20000 AFIX 0 C39 1 0.037837 0.405164 0.522830 11.00000 0.04849 0.04997 = 0.03364 0.00411 -0.01626 0.00676 AFIX 43 H39 2 -0.012367 0.395421 0.483168 11.00000 -1.20000 AFIX 0 C40 1 0.030362 0.455390 0.572044 11.00000 0.03474 0.04128 = 0.04768 0.00869 -0.01200 0.01215 AFIX 43 H40 2 -0.025196 0.480404 0.565757 11.00000 -1.20000 AFIX 0 C41 1 0.102290 0.470827 0.631268 11.00000 0.02494 0.02928 = 0.03593 0.00693 -0.00239 0.00747 C42 1 0.087593 0.524906 0.684323 11.00000 0.02677 0.04478 = 0.04609 0.00249 0.00213 0.01911 AFIX 13 H42 2 0.159816 0.544027 0.717483 11.00000 -1.20000 AFIX 0 C43 1 -0.005191 0.480691 0.712312 11.00000 0.05801 0.06332 = 0.07840 0.01632 0.03166 0.02772 AFIX 137 H43A 2 -0.075667 0.456467 0.679785 11.00000 -1.50000 H43B 2 -0.015815 0.517762 0.744687 11.00000 -1.50000 H43C 2 0.016301 0.439438 0.730444 11.00000 -1.50000 AFIX 0 C44 1 0.064712 0.597967 0.664713 11.00000 0.03735 0.04028 = 0.07079 0.00303 0.00013 0.01926 AFIX 137 H44A 2 0.120554 0.622650 0.643020 11.00000 -1.50000 H44B 2 0.070034 0.635884 0.701638 11.00000 -1.50000 H44C 2 -0.011023 0.581891 0.636995 11.00000 -1.50000 AFIX 0 PART 1 C45 1 0.262519 0.324312 0.602178 41.00000 0.06106 0.05883 = 0.04351 -0.01147 0.00226 0.03920 AFIX 13 H45 2 0.311020 0.343026 0.645639 41.00000 -1.20000 AFIX 0 C46 1 0.188875 0.237978 0.594446 41.00000 0.09213 0.06413 = 0.08973 0.00808 0.02202 0.04926 AFIX 137 H46A 2 0.147274 0.216791 0.550869 41.00000 -1.50000 H46B 2 0.135477 0.235267 0.620414 41.00000 -1.50000 H46C 2 0.236853 0.206753 0.607118 41.00000 -1.50000 AFIX 0 C47 1 0.338688 0.329944 0.557849 41.00000 0.06833 0.08616 = 0.06603 -0.01262 0.01650 0.03749 AFIX 137 H47A 2 0.381601 0.293765 0.564074 41.00000 -1.50000 H47B 2 0.390891 0.384164 0.565963 41.00000 -1.50000 H47C 2 0.292618 0.315530 0.514967 41.00000 -1.50000 AFIX 0 PART 0 C48 1 0.208210 0.857240 0.652699 11.00000 0.02082 0.02144 = 0.01701 0.00771 0.00440 0.00845 C49 1 0.308280 0.867690 0.634898 11.00000 0.01934 0.02085 = 0.02181 0.00690 0.00571 0.00929 C50 1 0.323623 0.911700 0.588981 11.00000 0.02720 0.03112 = 0.02812 0.01527 0.01313 0.01522 AFIX 43 H50 2 0.389091 0.918735 0.573773 11.00000 -1.20000 AFIX 0 C51 1 0.243859 0.945508 0.565137 11.00000 0.03582 0.03430 = 0.02738 0.01625 0.01190 0.01947 C52 1 0.148360 0.936241 0.587902 11.00000 0.02943 0.03543 = 0.02787 0.01499 0.00808 0.02091 AFIX 43 H52 2 0.095311 0.960455 0.572302 11.00000 -1.20000 AFIX 0 C53 1 0.129530 0.891795 0.633390 11.00000 0.02069 0.02719 = 0.02127 0.00675 0.00434 0.01140 C54 1 0.029496 0.878862 0.663098 11.00000 0.01928 0.03369 = 0.02318 0.00871 0.00381 0.01240 C55 1 0.074493 0.877110 0.731308 11.00000 0.01787 0.02618 = 0.02344 0.00486 0.00408 0.00822 C56 1 0.042214 0.909793 0.782101 11.00000 0.02109 0.03377 = 0.02840 0.00341 0.00652 0.01301 AFIX 43 H56 2 -0.016964 0.931496 0.775085 11.00000 -1.20000 AFIX 0 C57 1 0.096307 0.910707 0.842891 11.00000 0.02636 0.03722 = 0.02448 -0.00069 0.00667 0.01174 C58 1 0.185462 0.880970 0.853818 11.00000 0.02826 0.03685 = 0.01877 0.00215 0.00399 0.01346 AFIX 43 H58 2 0.222473 0.882738 0.895297 11.00000 -1.20000 AFIX 0 C59 1 0.221274 0.848580 0.804687 11.00000 0.02141 0.02590 = 0.02189 0.00623 0.00487 0.00914 C60 1 0.157359 0.844285 0.745318 11.00000 0.01826 0.02309 = 0.01994 0.00506 0.00714 0.00770 C61 1 0.065224 0.949405 0.899345 11.00000 0.03185 0.05411 = 0.02986 -0.00681 0.00682 0.01958 C62 1 -0.047293 0.962897 0.881280 11.00000 0.04373 0.09295 = 0.03962 -0.01347 0.00953 0.03728 AFIX 137 H62A 2 -0.069680 0.979001 0.918850 11.00000 -1.50000 H62B 2 -0.104618 0.913874 0.856199 11.00000 -1.50000 H62C 2 -0.040076 1.004509 0.857150 11.00000 -1.50000 AFIX 0 C63 1 0.157870 1.028204 0.929125 11.00000 0.04810 0.06586 = 0.05493 -0.02604 0.00940 0.01481 AFIX 137 H63A 2 0.160250 1.063816 0.899881 11.00000 -1.50000 H63B 2 0.230631 1.019674 0.939830 11.00000 -1.50000 H63C 2 0.142343 1.051825 0.966824 11.00000 -1.50000 AFIX 0 C64 1 0.055364 0.895566 0.946958 11.00000 0.06974 0.08594 = 0.03680 0.00731 0.02737 0.03529 AFIX 137 H64A 2 0.127986 0.888119 0.961646 11.00000 -1.50000 H64B 2 -0.002381 0.844202 0.927317 11.00000 -1.50000 H64C 2 0.034219 0.920151 0.982179 11.00000 -1.50000 AFIX 0 C65 1 -0.060146 0.799022 0.629122 11.00000 0.02205 0.04537 = 0.02626 0.00675 -0.00007 0.00353 AFIX 137 H65A 2 -0.124289 0.789378 0.647906 11.00000 -1.50000 H65B 2 -0.027543 0.756747 0.632560 11.00000 -1.50000 H65C 2 -0.085727 0.800064 0.585249 11.00000 -1.50000 AFIX 0 C66 1 -0.020552 0.944851 0.657993 11.00000 0.03136 0.05121 = 0.04285 0.02164 0.01554 0.02850 AFIX 137 H66A 2 0.038733 0.996013 0.676016 11.00000 -1.50000 H66B 2 -0.079631 0.938315 0.680471 11.00000 -1.50000 H66C 2 -0.052979 0.942710 0.614205 11.00000 -1.50000 AFIX 0 C67 1 0.264096 0.994021 0.514919 11.00000 0.07259 0.06394 = 0.05125 0.04254 0.03799 0.04779 PART 1 C68 1 0.299245 0.952053 0.464625 51.00000 0.08892 0.08522 = 0.04319 0.04213 0.03851 0.05063 AFIX 137 H68A 2 0.237388 0.903555 0.442589 51.00000 -1.50000 H68B 2 0.365492 0.938665 0.482865 51.00000 -1.50000 H68C 2 0.317909 0.986416 0.435436 51.00000 -1.50000 AFIX 0 C69 1 0.179233 1.031161 0.494762 51.00000 0.04978 0.07310 = 0.05819 0.05078 0.02147 0.03429 AFIX 137 H69A 2 0.203565 1.064792 0.466025 51.00000 -1.50000 H69B 2 0.170731 1.063370 0.531009 51.00000 -1.50000 H69C 2 0.106879 0.990060 0.473826 51.00000 -1.50000 AFIX 0 C70 1 0.380512 1.070436 0.549396 51.00000 0.04700 0.05863 = 0.06759 0.04638 0.01216 0.01483 AFIX 137 H70A 2 0.394753 1.107141 0.521352 51.00000 -1.50000 H70B 2 0.444576 1.051466 0.559553 51.00000 -1.50000 H70C 2 0.370704 1.097662 0.587569 51.00000 -1.50000 AFIX 0 PART 0 C71 1 0.462928 0.821545 0.635738 11.00000 0.02041 0.02508 = 0.02651 0.01372 0.00924 0.01277 C72 1 0.432035 0.759570 0.583427 11.00000 0.02710 0.02978 = 0.03100 0.00957 0.01132 0.01367 C73 1 0.515911 0.748249 0.555295 11.00000 0.04012 0.03823 = 0.03857 0.01018 0.02069 0.02177 AFIX 43 H73 2 0.496289 0.705984 0.520639 11.00000 -1.20000 AFIX 0 C74 1 0.626643 0.797554 0.577148 11.00000 0.03364 0.04642 = 0.04646 0.02384 0.02524 0.02425 AFIX 43 H74 2 0.682347 0.789398 0.557363 11.00000 -1.20000 AFIX 0 C75 1 0.655815 0.858384 0.627580 11.00000 0.02129 0.04385 = 0.04402 0.02468 0.01432 0.01468 AFIX 43 H75 2 0.731959 0.892280 0.642017 11.00000 -1.20000 AFIX 0 C76 1 0.575974 0.871709 0.658302 11.00000 0.02065 0.03065 = 0.03287 0.01673 0.00822 0.01060 C77 1 0.610982 0.939315 0.714033 11.00000 0.02528 0.04301 = 0.03515 0.00751 0.00645 0.00351 AFIX 13 H77 2 0.550645 0.927728 0.736899 11.00000 -1.20000 AFIX 0 C78 1 0.719524 0.946348 0.758767 11.00000 0.06713 0.08326 = 0.07729 -0.01905 -0.03376 0.03306 AFIX 137 H78A 2 0.712974 0.895908 0.771584 11.00000 -1.50000 H78B 2 0.734683 0.987844 0.795324 11.00000 -1.50000 H78C 2 0.781495 0.959866 0.738483 11.00000 -1.50000 AFIX 0 C79 1 0.617361 1.017266 0.694406 11.00000 0.13541 0.04971 = 0.07355 -0.00400 -0.00849 0.04015 AFIX 137 H79A 2 0.632708 1.058508 0.731166 11.00000 -1.50000 H79B 2 0.545490 1.011733 0.666102 11.00000 -1.50000 H79C 2 0.677998 1.031820 0.673296 11.00000 -1.50000 AFIX 0 C80 1 0.310550 0.705527 0.555478 11.00000 0.03161 0.03575 = 0.03472 0.00052 0.01024 0.01054 AFIX 13 H80 2 0.262863 0.721358 0.581491 11.00000 -1.20000 AFIX 0 C81 1 0.298275 0.619325 0.556129 11.00000 0.04618 0.03389 = 0.04564 0.00226 0.01514 0.00646 AFIX 137 H81A 2 0.342509 0.601890 0.529850 11.00000 -1.50000 H81B 2 0.218746 0.586646 0.540228 11.00000 -1.50000 H81C 2 0.325679 0.614036 0.598728 11.00000 -1.50000 AFIX 0 C82 1 0.268117 0.716229 0.489518 11.00000 0.04059 0.05046 = 0.04297 0.00360 0.00122 0.01109 AFIX 137 H82A 2 0.277934 0.772124 0.490259 11.00000 -1.50000 H82B 2 0.188082 0.684793 0.473564 11.00000 -1.50000 H82C 2 0.311213 0.698609 0.462575 11.00000 -1.50000 AFIX 0 C83 1 0.367056 0.816193 0.867185 11.00000 0.03384 0.04113 = 0.01825 0.00764 0.00392 0.02256 C84 1 0.467944 0.875795 0.901232 11.00000 0.03566 0.05123 = 0.02482 0.00039 0.00078 0.02298 C85 1 0.514621 0.869371 0.961311 11.00000 0.04892 0.07572 = 0.02834 -0.00202 -0.00917 0.03204 AFIX 43 H85 2 0.582449 0.909066 0.985215 11.00000 -1.20000 AFIX 0 C86 1 0.465224 0.807289 0.986796 11.00000 0.08826 0.08099 = 0.02368 0.01536 -0.00170 0.04984 AFIX 43 H86 2 0.497746 0.805279 1.028131 11.00000 -1.20000 AFIX 0 C87 1 0.370306 0.749135 0.952912 11.00000 0.08894 0.06038 = 0.02799 0.02140 0.01004 0.03731 AFIX 43 H87 2 0.337800 0.705879 0.970572 11.00000 -1.20000 AFIX 0 C88 1 0.318667 0.751258 0.892148 11.00000 0.05875 0.04663 = 0.02557 0.01533 0.01081 0.02726 C89 1 0.213413 0.683056 0.856678 11.00000 0.07313 0.04934 = 0.03466 0.02213 0.01538 0.01064 AFIX 13 H89 2 0.195583 0.689633 0.812739 11.00000 -1.20000 AFIX 0 C90 1 0.111392 0.683306 0.882380 11.00000 0.07399 0.05803 = 0.08989 0.02798 0.03009 0.01698 AFIX 137 H90A 2 0.124964 0.674406 0.924866 11.00000 -1.50000 H90B 2 0.044061 0.641202 0.856234 11.00000 -1.50000 H90C 2 0.099981 0.734470 0.882457 11.00000 -1.50000 AFIX 0 C91 1 0.232334 0.603106 0.855914 11.00000 0.10343 0.05096 = 0.04711 0.01433 0.03644 0.02453 AFIX 137 H91A 2 0.300795 0.604969 0.842271 11.00000 -1.50000 H91B 2 0.167586 0.561387 0.827241 11.00000 -1.50000 H91C 2 0.240693 0.591957 0.897744 11.00000 -1.50000 AFIX 0 C92 1 0.522890 0.945785 0.874946 11.00000 0.03648 0.05494 = 0.03004 -0.00412 0.00377 0.00618 AFIX 13 H92 2 0.512744 0.925856 0.829736 11.00000 -1.20000 AFIX 0 C93 1 0.469308 1.008717 0.880135 11.00000 0.06860 0.05733 = 0.13757 0.03713 0.04314 0.01968 AFIX 137 H93A 2 0.388208 0.985468 0.860889 11.00000 -1.50000 H93B 2 0.503044 1.049926 0.858896 11.00000 -1.50000 H93C 2 0.481635 1.031907 0.924013 11.00000 -1.50000 AFIX 0 C94 1 0.649481 0.983065 0.904162 11.00000 0.04012 0.09987 = 0.11686 0.02194 0.00485 0.00553 AFIX 137 H94A 2 0.662338 1.013707 0.945953 11.00000 -1.50000 H94B 2 0.683836 1.018017 0.878584 11.00000 -1.50000 H94C 2 0.683471 0.941385 0.906691 11.00000 -1.50000 AFIX 0 C95 1 0.560509 1.199862 0.640149 10.50000 0.09657 0.10638 = 0.09759 0.02222 0.00695 0.04547 AFIX 137 H95A 2 0.502038 1.148071 0.632275 10.50000 -1.50000 H95B 2 0.629898 1.192913 0.632512 10.50000 -1.50000 H95C 2 0.535032 1.231869 0.612424 10.50000 -1.50000 AFIX 0 C96 1 0.582729 1.240665 0.706138 10.50000 0.06600 0.07650 = 0.07744 0.02308 0.00306 0.03680 AFIX 23 H96A 2 0.604595 1.206322 0.733423 10.50000 -1.20000 H96B 2 0.647860 1.289902 0.714645 10.50000 -1.20000 AFIX 0 C97 1 0.488122 1.260869 0.723141 10.50000 0.06638 0.08051 = 0.08084 0.01992 0.00183 0.03371 AFIX 23 H97A 2 0.519758 1.298457 0.763693 10.50000 -1.20000 H97B 2 0.463343 1.290681 0.692572 10.50000 -1.20000 AFIX 0 C98 1 0.386488 1.202129 0.728306 10.50000 0.07647 0.08304 = 0.09731 0.01794 0.00001 0.03135 AFIX 23 H98A 2 0.345430 1.171015 0.685970 10.50000 -1.20000 H98B 2 0.338343 1.230934 0.742482 10.50000 -1.20000 AFIX 0 C99 1 0.395278 1.146205 0.768358 10.50000 0.08316 0.08692 = 0.10517 0.01991 -0.00903 0.02902 AFIX 23 H99A 2 0.429015 1.176225 0.811665 10.50000 -1.20000 H99B 2 0.447915 1.119793 0.756838 10.50000 -1.20000 AFIX 0 C100 1 0.286045 1.083282 0.766330 10.50000 0.06136 0.08569 = 0.12230 0.05164 -0.01919 -0.00559 AFIX 137 H10A 2 0.251614 1.102278 0.797728 10.50000 -1.50000 H10B 2 0.301197 1.035288 0.774828 10.50000 -1.50000 H10C 2 0.234473 1.071465 0.725117 10.50000 -1.50000 AFIX 0 PART 2 C15A 1 -0.004665 0.133881 0.729471 -21.00000 0.06523 0.02982 = 0.16421 -0.00821 0.02024 -0.01057 AFIX 137 H15D 2 -0.076665 0.090857 0.720727 -21.00000 -1.50000 H15E 2 0.049337 0.126763 0.763832 -21.00000 -1.50000 H15F 2 0.024738 0.133352 0.692444 -21.00000 -1.50000 AFIX 0 C16A 1 -0.113534 0.223709 0.699567 -21.00000 0.04262 0.05707 = 0.11565 0.01920 0.00344 -0.01689 AFIX 137 H16D 2 -0.089817 0.229804 0.661171 -21.00000 -1.50000 H16E 2 -0.126118 0.271975 0.717030 -21.00000 -1.50000 H16F 2 -0.183567 0.178845 0.690541 -21.00000 -1.50000 AFIX 0 C17A 1 -0.071696 0.205899 0.807462 -21.00000 0.05371 0.09766 = 0.10585 -0.00935 0.03688 -0.03483 AFIX 137 H17D 2 -0.147609 0.166798 0.796217 -21.00000 -1.50000 H17E 2 -0.075045 0.258032 0.823395 -21.00000 -1.50000 H17F 2 -0.022592 0.191076 0.839520 -21.00000 -1.50000 AFIX 0 C30A 1 0.615360 0.511542 0.645161 -31.00000 0.03278 0.03831 = 0.05123 0.01680 0.02525 0.02033 AFIX 13 H30A 2 0.564358 0.469933 0.661105 -31.00000 -1.20000 AFIX 0 C31A 1 0.532663 0.538619 0.596305 -31.00000 0.10253 0.06253 = 0.03261 0.00817 -0.01649 0.02549 AFIX 137 H31D 2 0.481231 0.556523 0.616781 -31.00000 -1.50000 H31E 2 0.488985 0.493944 0.561744 -31.00000 -1.50000 H31F 2 0.577154 0.581962 0.580485 -31.00000 -1.50000 AFIX 0 C32A 1 0.675787 0.468273 0.609113 -31.00000 0.07422 0.07069 = 0.08321 -0.01542 0.03945 0.02465 AFIX 137 H32D 2 0.728016 0.505839 0.592146 -31.00000 -1.50000 H32E 2 0.620359 0.427241 0.575068 -31.00000 -1.50000 H32F 2 0.717942 0.443843 0.636885 -31.00000 -1.50000 AFIX 0 C45A 1 0.288043 0.353056 0.590546 -41.00000 0.05467 0.05822 = 0.03986 -0.01024 -0.00349 0.03396 AFIX 13 H45A 2 0.342067 0.375550 0.632367 -41.00000 -1.20000 AFIX 0 C46A 1 0.241668 0.263916 0.583581 -41.00000 0.06795 0.06319 = 0.06477 0.00705 0.00707 0.04306 AFIX 137 H46D 2 0.206799 0.251470 0.617627 -41.00000 -1.50000 H46E 2 0.303204 0.242094 0.584765 -41.00000 -1.50000 H46F 2 0.185111 0.240729 0.543862 -41.00000 -1.50000 AFIX 0 C47A 1 0.353443 0.373289 0.541523 -41.00000 0.05603 0.06938 = 0.05657 -0.01144 0.01130 0.03262 AFIX 137 H47D 2 0.305198 0.345353 0.500201 -41.00000 -1.50000 H47E 2 0.420423 0.357073 0.549563 -41.00000 -1.50000 H47F 2 0.376520 0.430377 0.543463 -41.00000 -1.50000 AFIX 0 C68A 1 0.368113 1.003806 0.495895 -51.00000 0.06520 0.07019 = 0.06363 0.05378 0.03845 0.04281 AFIX 137 H68D 2 0.371477 1.036253 0.464345 -51.00000 -1.50000 H68E 2 0.370635 0.951903 0.478574 -51.00000 -1.50000 H68F 2 0.432475 1.029869 0.531920 -51.00000 -1.50000 AFIX 0 C69A 1 0.227587 1.065310 0.524427 -51.00000 0.06833 0.04570 = 0.04855 0.03275 0.03171 0.03527 AFIX 137 H69D 2 0.272611 1.100334 0.564235 -51.00000 -1.50000 H69E 2 0.147720 1.048540 0.524514 -51.00000 -1.50000 H69F 2 0.238609 1.093568 0.490736 -51.00000 -1.50000 AFIX 0 C70A 1 0.162537 0.936077 0.452566 -51.00000 0.08595 0.05912 = 0.02918 0.02648 0.00991 0.03101 AFIX 137 H70D 2 0.164639 0.962299 0.417230 -51.00000 -1.50000 H70E 2 0.088817 0.926627 0.461808 -51.00000 -1.50000 H70F 2 0.174989 0.885547 0.442335 -51.00000 -1.50000 AFIX 0 HKLF 4 REM C:\270CMJ~1\270cmjh18_a.res in P-1 REM wR2 = 0.1750, GooF = S = 1.033, Restrained GooF = 1.100 for all data REM R1 = 0.0556 for 15976 Fo > 4sig(Fo) and 0.0686 for all 19763 data REM 1147 parameters refined using 189 restraints END WGHT 0.1099 1.6932 REM Highest difference peak 1.398, deepest hole -0.463, 1-sigma level 0.077 Q1 1 0.4396 1.1776 0.7415 11.00000 0.05 1.40 Q2 1 0.3175 1.1591 0.7519 11.00000 0.05 1.29 Q3 1 0.4799 1.2176 0.7228 11.00000 0.05 1.09 Q4 1 0.2733 1.1024 0.7928 11.00000 0.05 1.06 Q5 1 0.6360 1.3045 0.6748 11.00000 0.05 1.02 Q6 1 0.3336 1.1395 0.7928 11.00000 0.05 0.92 Q7 1 0.6159 1.2536 0.6603 11.00000 0.05 0.84 Q8 1 0.2988 1.0583 0.7534 11.00000 0.05 0.80 Q9 1 0.5435 1.2765 0.7037 11.00000 0.05 0.72 Q10 1 0.0011 0.1488 0.6624 11.00000 0.05 0.68 Q11 1 -0.0091 0.1409 0.7700 11.00000 0.05 0.49 Q12 1 0.3794 0.5919 0.7380 11.00000 0.05 0.48 Q13 1 0.0012 0.1868 0.7204 11.00000 0.05 0.47 Q14 1 0.3594 0.7192 0.7313 11.00000 0.05 0.47 Q15 1 -0.0157 0.1609 0.7204 11.00000 0.05 0.44 Q16 1 0.1366 0.9263 0.4433 11.00000 0.05 0.40 Q17 1 0.5154 1.0254 0.9191 11.00000 0.05 0.39 Q18 1 0.6630 1.0121 0.6905 11.00000 0.05 0.38 Q19 1 0.6227 0.9534 0.8699 11.00000 0.05 0.37 Q20 1 0.1253 0.8701 0.7377 11.00000 0.05 0.36 ; _shelx_res_checksum 18183 _shelx_hkl_file ; 0 0 -2 9440.74 33.39 0 0 -2 9542.28 37.62 0 0 -3 10.76 1.68 0 0 -3 11.81 1.88 0 0 -4 150.36 6.82 0 0 -4 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1 -16 -5 6.37 2.07 1 -16 -5 8.32 2.74 1 -16 -5 4.82 2.16 1 -16 -5 6.29 2.47 1 -16 -5 10.43 2.68 1 -16 -4 80.51 6.45 1 -16 -4 68.83 5.02 1 -16 -4 72.02 5.79 1 -16 -4 81.77 5.82 1 -16 -4 80.36 6.40 1 -16 -4 82.26 5.89 1 -16 -4 79.12 5.95 1 -16 -3 62.19 4.74 1 -16 -3 66.62 5.27 1 -16 -3 74.66 5.74 1 -16 -3 67.46 5.92 1 -16 -3 68.86 5.63 1 -16 -3 68.68 5.33 1 -16 -3 65.71 5.78 1 -16 -2 109.85 7.08 1 -16 -2 120.85 7.33 1 -16 -2 113.42 7.43 1 -16 -2 106.93 6.23 1 -16 -2 122.19 7.04 1 -16 -1 3.38 2.19 1 -16 -1 4.87 2.39 1 -16 -1 1.85 1.70 1 -16 -1 2.17 1.78 1 -16 -1 -0.74 1.96 1 -16 -1 -2.79 3.09 1 -16 0 43.35 3.81 1 -16 0 53.73 5.20 1 -16 0 53.50 4.87 1 -16 0 49.91 4.39 1 -16 1 78.29 5.61 1 -16 1 77.33 5.51 1 -16 1 80.30 6.15 1 -16 1 64.56 4.62 1 -16 2 92.06 5.44 1 -16 2 113.81 6.75 1 -16 2 94.39 6.10 1 -16 2 102.62 6.69 1 -16 3 250.20 10.36 1 -16 3 276.34 10.55 1 -16 3 261.30 9.74 1 -16 4 68.88 4.98 1 -16 4 70.88 5.54 1 -16 4 63.59 5.38 1 -16 5 267.49 9.50 1 -16 5 294.34 11.10 1 -16 5 275.37 11.00 1 -16 6 168.28 8.52 1 -16 6 174.17 8.80 1 -16 7 458.13 13.98 1 -16 7 427.63 13.65 1 -16 7 455.04 11.90 1 -16 8 1.15 1.34 1 -16 8 -0.46 1.87 1 -16 8 -0.24 1.75 1 -16 9 195.03 8.20 1 -16 9 193.93 9.13 1 -16 9 190.83 9.32 1 -16 10 28.94 3.75 1 -16 10 31.28 3.87 1 -16 10 30.15 3.43 1 -16 11 175.74 8.54 1 -16 11 174.95 7.87 1 -16 12 150.40 7.85 1 -16 12 156.51 7.53 1 -16 13 118.51 6.82 1 -16 13 125.74 6.74 1 -16 14 151.94 7.43 1 -16 14 148.24 7.32 1 -16 15 124.92 6.67 1 -16 15 133.67 6.72 1 -16 16 151.40 7.09 1 -16 16 147.27 6.69 1 -16 17 18.27 2.31 1 -16 17 20.04 3.15 1 -16 18 28.83 2.62 1 -16 18 34.13 3.46 1 -16 19 1.84 1.37 1 -16 19 1.28 0.92 1 -16 20 105.90 5.02 1 -16 20 97.86 4.04 -1 16 -21 0.77 0.92 1 -16 21 0.09 0.92 -1 16 -22 28.71 2.27 1 -16 22 31.31 2.14 1 -15 -16 3.53 1.17 1 -15 -15 47.04 3.25 1 -15 -15 46.33 3.06 1 -15 -14 32.73 3.07 1 -15 -14 27.11 2.77 1 -15 -13 102.58 5.15 1 -15 -13 98.88 5.66 1 -15 -13 102.14 5.52 1 -15 -13 105.20 6.07 1 -15 -13 97.42 4.83 1 -15 -12 8.77 2.51 1 -15 -12 6.31 1.91 1 -15 -12 7.36 1.95 1 -15 -12 7.44 2.34 1 -15 -12 8.42 2.16 1 -15 -11 95.59 5.74 1 -15 -11 88.80 5.34 1 -15 -11 90.51 6.35 1 -15 -11 84.29 5.30 1 -15 -11 100.19 6.76 1 -15 -11 90.14 6.09 1 -15 -11 97.91 6.01 1 -15 -10 8.64 2.83 1 -15 -10 7.91 2.18 1 -15 -10 10.66 2.93 1 -15 -10 4.68 2.45 1 -15 -10 7.19 2.74 1 -15 -10 7.33 2.15 1 -15 -10 5.25 1.95 1 -15 -10 4.21 2.08 1 -15 -9 87.11 6.74 1 -15 -9 74.15 5.22 1 -15 -9 65.99 5.13 1 -15 -9 74.10 5.97 1 -15 -9 70.59 5.40 1 -15 -9 70.72 5.19 1 -15 -9 84.47 6.72 1 -15 -9 77.56 5.84 1 -15 -9 74.38 5.93 1 -15 -8 45.55 4.50 1 -15 -8 43.24 4.24 1 -15 -8 42.06 4.75 1 -15 -8 47.84 4.41 1 -15 -8 47.23 5.08 1 -15 -8 43.93 4.55 1 -15 -8 41.09 4.98 1 -15 -8 43.99 5.12 1 -15 -8 37.44 3.93 1 -15 -8 43.79 4.48 1 -15 -7 73.22 6.24 1 -15 -7 63.93 5.29 1 -15 -7 65.49 5.73 1 -15 -7 64.33 5.30 1 -15 -7 77.92 6.12 1 -15 -7 71.47 6.14 1 -15 -7 72.16 6.04 1 -15 -7 62.15 4.88 1 -15 -7 73.77 5.75 1 -15 -7 74.72 5.57 1 -15 -6 32.18 4.28 1 -15 -6 37.25 4.57 1 -15 -6 33.85 3.95 1 -15 -6 35.54 4.13 1 -15 -6 39.87 4.53 1 -15 -6 31.27 3.24 1 -15 -6 39.60 4.21 1 -15 -6 34.82 4.07 1 -15 -6 42.00 5.11 1 -15 -6 32.71 4.38 1 -15 -5 29.68 3.60 1 -15 -5 34.43 4.31 1 -15 -5 35.22 4.64 1 -15 -5 31.31 3.76 1 -15 -5 34.81 4.12 1 -15 -5 43.80 4.42 1 -15 -5 28.01 4.00 1 -15 -5 30.16 3.58 1 -15 -5 33.87 4.11 1 -15 -4 39.48 4.24 1 -15 -4 45.95 4.65 1 -15 -4 41.31 4.79 1 -15 -4 38.70 4.52 1 -15 -4 49.81 4.74 1 -15 -4 30.59 3.73 1 -15 -4 42.78 4.57 1 -15 -4 41.85 4.36 1 -15 -3 -4.44 2.72 1 -15 -3 4.50 2.39 1 -15 -3 0.87 1.76 1 -15 -3 -0.93 2.30 1 -15 -3 -0.58 1.81 1 -15 -3 0.76 1.84 1 -15 -2 73.61 5.65 1 -15 -2 75.03 5.38 1 -15 -2 78.81 6.09 1 -15 -2 78.23 5.74 1 -15 -2 72.14 6.13 1 -15 -2 76.06 5.84 1 -15 -1 14.55 2.90 1 -15 -1 11.58 2.62 1 -15 -1 11.37 2.89 1 -15 -1 9.47 2.50 1 -15 -1 12.07 2.76 1 -15 -1 13.13 2.36 1 -15 0 57.17 5.45 1 -15 0 58.06 4.72 1 -15 0 56.58 4.70 1 -15 0 61.27 5.34 1 -15 0 48.49 4.71 -1 15 0 39.20 7.91 1 -15 0 55.68 4.86 1 -15 1 37.59 4.17 1 -15 1 36.09 4.02 1 -15 1 44.78 4.20 1 -15 1 39.79 4.45 1 -15 1 43.48 4.28 -1 15 -1 37.36 8.19 1 -15 1 47.74 5.12 1 -15 1 42.10 4.10 -1 15 -2 134.70 14.99 1 -15 2 155.94 7.84 -1 15 -2 114.06 13.30 1 -15 2 139.42 7.23 1 -15 2 149.65 7.90 1 -15 2 135.46 6.75 1 -15 2 142.04 7.89 -1 15 -3 5.44 3.77 1 -15 3 6.39 2.26 1 -15 3 3.82 2.34 1 -15 3 1.51 1.62 1 -15 3 3.35 1.69 -1 15 -3 7.12 4.79 1 -15 4 553.29 14.81 1 -15 4 499.54 13.98 1 -15 4 502.68 14.76 -1 15 -4 517.30 30.28 1 -15 4 510.90 13.20 1 -15 5 5.63 1.97 -1 15 -5 9.31 5.01 1 -15 5 0.93 2.06 1 -15 5 7.04 2.43 1 -15 6 236.80 9.95 1 -15 6 229.73 8.41 1 -15 6 215.85 9.74 -1 15 -6 229.79 20.70 1 -15 7 22.61 3.59 1 -15 7 17.42 2.58 -1 15 -7 25.66 7.18 1 -15 7 15.28 2.84 1 -15 8 288.42 11.04 1 -15 8 282.49 9.92 -1 15 -8 284.09 23.70 1 -15 9 177.21 7.91 1 -15 9 192.42 9.02 1 -15 10 138.31 7.67 1 -15 10 130.39 6.99 1 -15 11 19.35 3.07 1 -15 11 21.12 3.37 1 -15 12 13.80 2.84 1 -15 12 12.69 2.61 1 -15 13 135.84 7.31 1 -15 13 134.07 7.20 1 -15 14 13.81 2.70 1 -15 14 14.03 2.68 1 -15 15 220.35 8.78 1 -15 15 223.99 9.11 1 -15 15 216.66 8.02 1 -15 16 24.48 2.88 1 -15 16 27.00 3.31 1 -15 16 23.54 2.86 1 -15 17 172.71 6.99 1 -15 17 176.49 7.15 1 -15 17 169.43 7.67 1 -15 18 36.39 3.25 1 -15 18 35.07 3.62 1 -15 19 39.63 3.27 1 -15 19 40.04 3.77 1 -15 20 7.17 1.50 1 -15 20 9.42 1.90 1 -15 21 112.07 5.09 1 -15 21 101.66 4.48 1 -15 22 30.63 2.42 -1 15 -22 30.15 2.73 1 -15 22 33.49 2.45 -1 15 -23 39.17 2.63 1 -15 23 42.49 2.28 1 -14 -17 17.08 1.81 1 -14 -17 20.14 1.96 1 -14 -16 2.44 1.18 1 -14 -16 1.92 1.42 1 -14 -16 2.52 1.25 1 -14 -15 1.05 1.52 1 -14 -15 0.71 1.16 1 -14 -15 1.83 1.35 1 -14 -14 20.18 2.51 1 -14 -14 17.55 2.77 1 -14 -14 17.67 3.00 1 -14 -14 25.57 3.10 1 -14 -14 15.96 2.60 1 -14 -13 5.03 1.72 1 -14 -13 0.96 1.61 1 -14 -13 2.53 2.01 1 -14 -13 5.40 1.99 1 -14 -13 8.34 2.33 1 -14 -12 1.77 2.21 1 -14 -12 1.70 1.60 1 -14 -12 2.14 2.54 1 -14 -12 -0.54 1.76 1 -14 -12 2.50 1.81 1 -14 -12 -0.06 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1 -14 0 0.53 1.66 1 -14 0 0.49 1.74 -1 14 0 -5.17 3.55 1 -14 0 0.67 1.61 1 -14 0 0.72 1.31 1 -14 0 -1.36 1.31 1 -14 1 38.00 4.33 1 -14 1 36.92 3.80 1 -14 1 37.49 3.88 1 -14 1 34.06 4.02 1 -14 1 38.20 3.94 1 -14 1 34.15 3.85 -1 14 -1 34.95 6.44 -1 14 -1 37.42 7.87 1 -14 1 35.44 3.59 1 -14 1 38.75 3.78 1 -14 2 21.25 3.14 1 -14 2 24.67 3.10 1 -14 2 21.45 2.65 -1 14 -2 25.48 6.71 1 -14 2 29.67 4.15 1 -14 2 26.67 3.37 1 -14 2 31.14 3.91 -1 14 -2 23.94 6.13 1 -14 3 173.40 8.23 -1 14 -3 178.47 16.17 1 -14 3 172.85 7.58 1 -14 3 164.35 8.28 -1 14 -3 168.51 16.61 -1 14 -4 0.64 3.18 1 -14 4 3.41 1.25 1 -14 4 7.23 2.54 1 -14 4 2.44 1.38 1 -14 5 275.12 9.35 -1 14 -5 256.15 19.84 1 -14 5 280.28 10.96 1 -14 6 76.25 4.95 1 -14 6 75.77 5.86 1 -14 7 131.62 6.64 1 -14 7 146.12 7.68 1 -14 8 31.73 3.82 1 -14 8 38.48 3.83 1 -14 9 135.61 6.92 1 -14 9 145.45 7.79 1 -14 10 247.69 9.40 1 -14 10 246.10 10.04 1 -14 11 7.58 2.23 -1 14 -11 11.31 6.59 1 -14 11 4.54 1.74 1 -14 12 113.42 6.83 1 -14 12 108.20 6.47 1 -14 13 16.49 2.91 1 -14 13 15.52 2.75 1 -14 14 23.13 3.24 1 -14 14 18.29 2.59 1 -14 14 23.27 3.33 1 -14 15 72.56 5.14 1 -14 15 69.29 5.33 1 -14 15 63.68 4.64 1 -14 16 0.36 1.31 1 -14 16 -0.98 1.58 1 -14 16 0.92 1.59 1 -14 17 101.79 6.13 1 -14 17 108.20 6.03 1 -14 18 5.36 1.75 1 -14 18 5.56 1.86 1 -14 19 97.03 5.87 1 -14 19 97.06 5.49 1 -14 20 43.79 3.83 1 -14 20 42.71 3.50 1 -14 21 12.83 2.02 1 -14 21 16.17 2.24 -1 14 -22 4.19 1.67 1 -14 22 5.06 1.34 1 -14 22 3.64 1.22 -1 14 -23 47.89 3.32 1 -14 23 42.96 2.54 1 -14 23 44.37 2.85 1 -14 24 2.12 0.91 -1 14 -24 1.24 0.94 1 -13 -18 0.67 1.09 1 -13 -18 2.54 1.01 1 -13 -18 1.88 1.15 1 -13 -17 41.31 3.33 1 -13 -17 43.19 3.29 1 -13 -17 47.68 3.75 1 -13 -16 -0.86 1.36 1 -13 -16 1.11 1.32 1 -13 -16 0.72 1.53 1 -13 -15 36.60 3.01 1 -13 -15 33.97 3.95 1 -13 -15 43.18 4.11 1 -13 -15 39.57 3.94 1 -13 -15 45.39 3.72 1 -13 -14 53.43 4.71 1 -13 -14 55.33 4.90 1 -13 -14 50.61 5.07 1 -13 -14 50.21 3.97 1 -13 -14 50.84 3.86 1 -13 -13 2.70 1.59 1 -13 -13 6.58 2.45 1 -13 -13 6.90 1.92 1 -13 -13 9.26 2.36 1 -13 -13 6.84 2.32 1 -13 -13 3.13 2.17 1 -13 -13 4.49 2.13 1 -13 -13 5.31 1.88 1 -13 -12 -3.02 2.22 1 -13 -12 2.27 2.73 1 -13 -12 1.06 1.95 1 -13 -12 -0.35 1.60 1 -13 -12 -6.47 2.85 1 -13 -12 -1.04 1.36 1 -13 -12 2.94 2.48 1 -13 -12 1.39 1.85 1 -13 -12 -0.19 2.16 1 -13 -11 -2.88 2.88 1 -13 -11 6.25 2.42 1 -13 -11 3.18 2.09 1 -13 -11 2.55 1.60 1 -13 -11 7.19 2.38 1 -13 -11 5.56 2.74 1 -13 -11 6.09 2.71 1 -13 -11 5.87 2.76 1 -13 -11 5.88 1.89 1 -13 -11 4.38 2.00 1 -13 -11 3.72 1.79 1 -13 -10 116.02 8.00 1 -13 -10 105.08 6.28 1 -13 -10 114.62 6.86 1 -13 -10 102.09 7.06 1 -13 -10 107.46 6.56 1 -13 -10 114.51 7.63 1 -13 -10 115.79 7.61 1 -13 -10 111.87 6.66 1 -13 -10 111.48 7.79 1 -13 -10 108.98 6.34 1 -13 -10 123.26 7.26 1 -13 -9 19.64 3.59 1 -13 -9 13.73 2.63 1 -13 -9 18.39 3.20 1 -13 -9 15.34 2.71 1 -13 -9 18.63 3.34 1 -13 -9 23.13 3.83 1 -13 -9 21.56 3.71 1 -13 -9 18.71 2.83 1 -13 -9 18.42 3.12 1 -13 -9 21.07 3.98 1 -13 -9 17.18 3.07 1 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12.00 2.35 2 -14 -12 9.74 2.00 2 -14 -12 12.92 3.01 2 -14 -11 181.46 9.52 2 -14 -11 187.31 8.50 2 -14 -11 175.72 7.85 2 -14 -11 190.62 9.90 2 -14 -11 178.08 8.69 2 -14 -11 176.71 8.06 2 -14 -11 179.76 8.11 2 -14 -11 190.71 9.48 2 -14 -11 162.17 7.75 2 -14 -11 179.03 9.13 2 -14 -10 2.85 2.17 2 -14 -10 6.82 2.11 2 -14 -10 7.03 2.15 2 -14 -10 3.38 2.44 2 -14 -10 4.19 2.07 2 -14 -10 7.33 2.36 2 -14 -10 0.91 1.97 2 -14 -10 4.24 2.50 2 -14 -10 2.73 1.81 2 -14 -10 3.14 1.70 2 -14 -9 92.05 6.07 2 -14 -9 103.05 7.04 2 -14 -9 99.25 6.43 2 -14 -9 89.31 6.05 2 -14 -9 96.51 6.26 2 -14 -9 99.19 7.37 2 -14 -9 101.93 6.39 2 -14 -9 98.94 7.42 2 -14 -9 98.15 7.04 2 -14 -9 96.40 7.07 2 -14 -8 55.81 4.89 2 -14 -8 53.01 4.63 2 -14 -8 55.96 4.97 2 -14 -8 60.22 5.85 2 -14 -8 54.84 4.96 2 -14 -8 53.75 5.29 2 -14 -8 54.21 5.35 2 -14 -8 56.70 5.42 2 -14 -8 58.13 5.89 2 -14 -8 64.09 5.23 2 -14 -7 1.32 1.86 2 -14 -7 -3.31 2.78 2 -14 -7 -1.33 2.03 2 -14 -7 -0.98 1.91 2 -14 -7 -1.36 2.30 2 -14 -7 -1.78 2.27 2 -14 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1.56 2 -14 -1 0.54 1.37 2 -14 -1 0.97 1.31 2 -14 0 18.89 3.04 2 -14 0 22.10 3.14 -2 14 0 12.98 4.28 2 -14 0 22.27 3.06 2 -14 0 22.90 3.27 2 -14 0 28.26 3.07 2 -14 0 22.07 3.70 -2 14 0 23.29 5.82 2 -14 0 20.38 2.91 2 -14 1 4.31 1.50 2 -14 1 6.04 2.46 2 -14 1 5.30 1.56 2 -14 1 7.11 2.29 2 -14 1 12.68 3.40 2 -14 1 4.30 2.21 -2 14 -1 12.57 4.93 2 -14 1 5.86 1.61 -2 14 -1 11.98 4.70 2 -14 2 1.81 1.46 -2 14 -2 7.51 4.22 2 -14 2 3.77 1.96 2 -14 2 3.34 2.53 2 -14 2 0.10 1.20 2 -14 2 -0.15 1.13 -2 14 -2 2.44 3.36 2 -14 3 0.65 1.19 2 -14 3 3.19 2.24 -2 14 -3 3.23 2.73 2 -14 4 104.37 5.89 -2 14 -4 106.50 13.58 -2 14 -4 95.32 12.11 2 -14 5 9.29 1.82 2 -14 5 9.36 1.96 -2 14 -5 7.59 5.08 -2 14 -5 4.52 3.42 -2 14 -6 62.19 10.47 -2 14 -6 50.54 9.24 2 -14 6 57.71 4.30 2 -14 7 92.97 5.62 -2 14 -7 88.52 12.27 -2 14 -7 68.27 10.98 2 -14 8 159.53 7.43 -2 14 -8 165.07 17.37 -2 14 -9 -1.55 4.05 2 -14 9 3.48 1.88 -2 14 -10 191.72 18.93 2 -14 10 203.15 8.64 2 -14 11 103.86 6.51 2 -14 11 106.01 6.43 2 -14 12 50.88 4.61 2 -14 12 51.53 4.69 2 -14 13 35.82 3.84 2 -14 13 32.44 3.39 2 -14 13 35.57 3.97 2 -14 14 16.98 2.82 2 -14 14 15.49 2.81 2 -14 14 16.55 2.62 2 -14 15 60.15 4.95 2 -14 15 60.44 4.58 2 -14 15 66.76 4.86 2 -14 16 130.09 7.07 2 -14 16 133.11 6.74 2 -14 17 291.24 9.79 2 -14 17 271.32 9.86 2 -14 18 1.84 1.67 2 -14 18 2.83 1.48 2 -14 19 266.15 8.93 2 -14 19 257.53 8.80 2 -14 20 19.45 2.51 2 -14 20 23.87 3.11 2 -14 21 102.98 5.04 2 -14 21 98.87 4.95 2 -14 22 4.82 1.21 -2 14 -22 7.47 1.77 2 -14 22 7.37 1.56 2 -14 23 30.48 2.33 -2 14 -23 31.76 2.62 2 -14 23 25.11 1.80 -2 14 -24 22.34 1.81 2 -13 -19 12.72 1.77 2 -13 -19 10.93 1.54 2 -13 -18 2.45 1.29 2 -13 -18 2.84 1.48 2 -13 -18 5.63 1.40 2 -13 -17 36.32 3.14 2 -13 -17 35.65 3.46 2 -13 -17 38.20 3.60 2 -13 -17 36.98 2.85 2 -13 -16 2.59 1.36 2 -13 -16 6.33 2.04 2 -13 -16 5.01 1.64 2 -13 -16 7.27 2.17 2 -13 -16 9.55 2.06 2 -13 -15 0.15 1.48 2 -13 -15 3.20 1.75 2 -13 -15 0.16 1.43 2 -13 -15 0.24 1.68 2 -13 -15 -0.31 1.84 2 -13 -15 1.57 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40.78 4.75 2 -13 -9 43.85 4.21 2 -13 -9 44.11 4.81 2 -13 -9 38.21 4.70 2 -13 -9 46.43 4.65 2 -13 -9 36.11 4.60 2 -13 -9 37.71 4.18 2 -13 -9 37.44 3.94 2 -13 -9 32.29 3.81 2 -13 -8 82.79 6.62 2 -13 -8 77.16 6.14 2 -13 -8 85.22 5.83 2 -13 -8 88.50 6.15 2 -13 -8 77.62 6.24 2 -13 -8 72.92 5.63 2 -13 -8 75.28 5.70 2 -13 -8 82.79 6.86 2 -13 -8 77.40 6.59 2 -13 -8 88.15 6.02 2 -13 -7 170.31 8.89 2 -13 -7 167.12 8.13 2 -13 -7 161.49 8.07 2 -13 -7 169.08 9.52 2 -13 -7 169.02 9.10 2 -13 -7 153.79 7.94 2 -13 -7 175.91 8.10 2 -13 -7 157.29 8.02 2 -13 -7 158.17 9.10 2 -13 -7 164.53 9.10 2 -13 -6 62.08 5.15 2 -13 -6 58.23 5.44 2 -13 -6 57.21 4.82 2 -13 -6 64.93 4.94 2 -13 -6 68.69 6.11 2 -13 -6 67.81 5.85 2 -13 -6 67.91 5.22 2 -13 -6 56.65 4.85 2 -13 -5 134.86 8.02 2 -13 -5 132.70 6.94 2 -13 -5 141.93 7.34 2 -13 -5 132.06 7.28 2 -13 -5 137.70 7.27 2 -13 -5 135.62 8.22 2 -13 -5 143.20 8.14 2 -13 -5 139.75 7.56 2 -13 -4 42.31 4.21 2 -13 -4 53.58 4.46 2 -13 -4 54.45 5.08 2 -13 -4 49.30 5.01 2 -13 -4 50.27 4.59 2 -13 -4 52.03 4.52 2 -13 -4 45.16 4.54 2 -13 -4 50.68 4.42 2 -13 -3 94.81 5.67 2 -13 -3 90.40 5.93 2 -13 -3 92.17 6.50 2 -13 -3 99.15 6.97 2 -13 -3 87.86 5.72 -2 13 3 98.90 11.44 -2 13 3 94.37 11.14 2 -13 -3 97.68 6.52 2 -13 -3 103.71 6.11 2 -13 -3 99.93 6.01 2 -13 -2 4.80 1.75 2 -13 -2 4.56 2.09 2 -13 -2 2.70 1.23 2 -13 -2 3.38 1.44 2 -13 -2 3.27 1.65 2 -13 -2 0.12 1.33 2 -13 -2 0.87 1.61 -2 13 2 3.73 3.81 -2 13 2 2.08 2.44 2 -13 -2 0.69 1.76 2 -13 -1 12.21 2.19 -2 13 1 9.50 3.62 2 -13 -1 11.89 2.39 2 -13 -1 10.51 2.52 -2 13 1 5.91 3.20 2 -13 -1 5.73 1.41 2 -13 -1 5.17 1.80 2 -13 -1 8.72 1.92 2 -13 0 60.09 4.73 2 -13 0 63.89 5.32 -2 13 0 70.24 10.41 -2 13 0 74.21 9.56 -2 13 -1 5.51 3.59 -2 13 -1 1.16 3.58 -2 13 -2 76.07 10.09 -2 13 -2 62.81 9.55 -2 13 -3 3.11 3.96 -2 13 -3 3.27 3.10 -2 13 -4 106.27 12.41 -2 13 -4 108.81 13.18 -2 13 -5 1.68 2.51 -2 13 -5 -0.64 3.00 -2 13 -6 41.61 8.15 -2 13 -6 35.44 7.23 2 -13 7 1.73 1.23 -2 13 -7 6.36 3.37 -2 13 -7 7.15 4.77 -2 13 -8 14.81 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1.68 2 -12 -6 0.07 1.34 2 -12 -5 35.78 3.48 2 -12 -5 32.19 3.49 2 -12 -5 33.73 3.95 2 -12 -5 32.20 3.61 2 -12 -5 34.57 4.09 -2 12 5 21.95 5.20 2 -12 -5 35.07 4.36 2 -12 -5 29.33 3.30 2 -12 -4 18.66 3.00 -2 12 4 17.86 4.92 -2 12 3 0.69 1.99 -2 12 3 2.45 2.84 -2 12 2 14.50 3.92 -2 12 2 9.70 3.24 -2 12 1 41.82 7.01 -2 12 1 35.33 6.17 -2 12 0 3.10 2.78 -2 12 0 8.19 3.81 -2 12 -1 85.75 10.75 -2 12 -1 83.30 10.10 -2 12 -2 54.34 8.23 -2 12 -2 43.77 7.85 -2 12 -3 4.93 2.93 -2 12 -3 9.18 4.08 -2 12 -4 3.25 3.31 -2 12 -4 2.43 2.82 -2 12 -5 0.03 2.92 -2 12 -6 28.99 6.31 -2 12 -7 9.72 4.37 -2 12 -8 -4.37 4.12 -2 12 -8 -0.43 3.33 2 -12 9 199.77 7.96 -2 12 -9 191.72 17.27 -2 12 -10 78.49 11.34 2 -12 10 86.41 5.41 2 -12 11 10.08 2.12 -2 12 -11 14.25 5.44 2 -12 11 9.27 1.99 2 -12 12 2.58 1.44 2 -12 12 3.61 1.52 2 -12 12 4.05 1.48 -2 12 -12 8.11 3.32 2 -12 13 126.38 6.86 2 -12 13 131.92 6.72 -2 12 -13 120.49 13.58 2 -12 13 115.98 6.46 2 -12 14 149.50 7.55 2 -12 14 140.87 6.94 -2 12 -14 152.93 16.17 2 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-11 -9 35.86 8.63 2 -11 -9 35.11 3.66 2 -11 -9 34.96 4.28 2 -11 -9 35.39 4.47 2 -11 -9 34.54 3.70 2 -11 -9 30.59 3.86 2 -11 -9 36.30 3.79 2 -11 -9 29.89 3.64 2 -11 -8 29.13 3.53 2 -11 -8 31.74 4.02 2 -11 -8 32.86 3.75 2 -11 -8 37.00 3.70 2 -11 -8 31.88 3.70 2 -11 -8 28.99 8.29 2 -11 -8 30.36 3.83 2 -11 -8 28.44 3.19 2 -11 -8 33.16 4.24 2 -11 -7 0.69 1.60 2 -11 -7 0.25 1.61 2 -11 -7 0.68 1.33 2 -11 -7 0.34 1.68 2 -11 -7 1.93 1.38 2 -11 -7 0.45 1.14 2 -11 -6 145.61 15.49 -2 11 4 11.80 3.43 -2 11 3 8.12 3.29 -2 11 3 2.19 2.61 -2 11 2 16.21 4.65 -2 11 2 8.72 3.75 -2 11 1 21.90 4.67 -2 11 1 26.99 5.93 -2 11 0 0.48 2.62 -2 11 0 1.33 2.30 -2 11 -1 16.37 4.92 -2 11 -1 7.46 3.59 -2 11 -2 36.79 6.59 -2 11 -3 679.17 26.97 -2 11 -4 42.99 7.40 -2 11 -5 495.37 23.85 -2 11 -6 14.16 3.93 -2 11 -6 19.77 5.24 -2 11 -7 -0.27 1.77 -2 11 -7 1.97 3.66 -2 11 -8 133.84 11.54 -2 11 -8 135.19 13.49 -2 11 -9 147.12 14.22 -2 11 -9 148.29 12.49 -2 11 -9 142.42 14.10 -2 11 -10 135.72 12.72 -2 11 -10 124.56 13.48 -2 11 -11 70.82 9.99 2 -11 11 68.60 4.69 -2 11 -11 66.75 10.10 2 -11 12 67.81 4.86 -2 11 -12 59.30 9.57 2 -11 12 68.03 4.82 -2 11 -12 64.39 9.33 -2 11 -13 152.76 14.87 2 -11 13 167.55 7.71 2 -11 13 164.11 7.39 2 -11 13 168.50 7.59 -2 11 -13 148.56 15.09 2 -11 14 88.38 5.81 -2 11 -14 97.22 12.00 2 -11 14 90.81 5.81 2 -11 15 9.92 2.30 2 -11 15 12.66 2.47 2 -11 16 6.14 2.18 2 -11 16 6.66 2.03 2 -11 17 15.97 2.77 2 -11 17 16.96 2.77 2 -11 18 21.44 3.02 2 -11 18 25.15 3.47 2 -11 19 3.52 1.78 2 -11 19 4.10 1.59 2 -11 20 45.06 4.21 2 -11 20 39.25 3.57 2 -11 21 9.74 2.28 2 -11 21 14.78 2.38 -2 11 -22 3.24 1.75 2 -11 22 0.29 1.35 2 -11 22 1.24 0.91 2 -11 23 0.62 1.34 -2 11 -23 -0.39 1.43 -2 11 -24 13.55 1.98 2 -11 24 11.80 1.84 -2 11 -25 9.18 1.39 2 -11 25 6.80 1.24 2 -10 -22 0.40 0.84 2 -10 -22 0.73 0.89 2 -10 -21 11.66 1.69 2 -10 -21 11.59 2.11 2 -10 -21 11.47 2.02 2 -10 -20 10.37 1.74 2 -10 -20 14.76 2.49 2 -10 -20 14.21 2.25 2 -10 -19 -0.60 1.08 2 -10 -19 1.60 1.40 2 -10 -19 1.24 1.80 2 -10 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32.44 3.99 3 -16 -10 32.97 3.51 3 -16 -10 30.15 3.38 3 -16 -9 69.34 5.08 3 -16 -9 58.58 5.32 3 -16 -9 61.63 4.95 3 -16 -9 74.70 5.57 3 -16 -9 63.27 5.19 3 -16 -9 63.22 5.42 3 -16 -9 63.97 5.66 3 -16 -9 59.95 4.74 3 -16 -9 60.53 4.83 3 -16 -8 -1.43 2.40 3 -16 -8 3.80 2.02 3 -16 -8 2.70 2.25 3 -16 -8 4.19 2.33 3 -16 -8 3.56 2.17 3 -16 -8 4.19 1.84 3 -16 -8 -0.05 1.96 3 -16 -8 0.89 2.03 3 -16 -7 77.50 5.93 3 -16 -7 78.55 5.75 3 -16 -7 83.63 5.65 3 -16 -7 81.59 6.33 3 -16 -7 78.23 5.54 3 -16 -7 73.55 6.12 3 -16 -7 80.42 6.44 3 -16 -7 80.08 6.01 3 -16 -7 76.31 5.48 3 -16 -6 26.50 3.75 3 -16 -6 27.56 3.51 3 -16 -6 22.72 3.53 3 -16 -6 24.46 3.50 3 -16 -6 22.17 3.52 3 -16 -6 24.38 3.36 3 -16 -6 23.01 3.95 3 -16 -6 25.84 3.83 3 -16 -6 29.05 4.14 3 -16 -5 73.87 6.26 3 -16 -5 71.22 5.45 3 -16 -5 77.39 6.54 3 -16 -5 78.57 5.75 3 -16 -5 76.49 6.38 3 -16 -5 80.12 6.20 3 -16 -5 73.77 5.31 3 -16 -5 73.09 5.73 3 -16 -4 64.02 5.19 3 -16 -4 63.97 5.21 3 -16 -4 64.62 5.38 3 -16 -4 65.74 4.99 3 -16 -4 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3.14 -6 13 -10 17.44 6.18 6 -13 11 97.71 6.16 6 -13 12 136.89 7.08 6 -13 13 -1.21 1.85 6 -13 14 47.91 4.24 6 -13 15 19.26 2.88 6 -13 15 18.39 2.85 6 -13 16 98.37 5.55 6 -13 16 111.41 6.12 6 -13 17 59.30 4.13 6 -13 17 62.80 4.57 6 -13 18 29.36 2.64 6 -13 18 35.36 3.38 6 -13 19 53.14 3.19 6 -13 19 61.17 4.04 6 -13 20 30.30 2.66 6 -13 21 12.59 1.62 6 -13 22 13.24 1.37 6 -12 -21 1.75 1.06 6 -12 -21 3.12 1.04 6 -12 -20 19.75 1.88 6 -12 -20 17.58 2.33 6 -12 -20 16.98 2.20 6 -12 -19 12.35 1.88 6 -12 -19 9.29 2.05 6 -12 -19 11.00 2.16 6 -12 -18 11.36 1.95 6 -12 -18 11.09 2.39 6 -12 -18 8.47 2.19 6 -12 -17 3.03 1.20 6 -12 -17 2.85 1.37 6 -12 -17 4.56 1.94 6 -12 -17 3.18 1.90 6 -12 -16 54.60 3.78 6 -12 -16 56.02 5.16 6 -12 -16 52.80 4.97 6 -12 -15 26.68 2.93 6 -12 -15 16.07 3.20 6 -12 -15 22.93 3.16 6 -12 -15 20.75 2.58 6 -12 -15 25.73 3.76 6 -12 -14 48.16 3.98 6 -12 -14 39.50 4.07 6 -12 -14 43.03 4.77 6 -12 -14 35.62 3.47 6 -12 -14 33.94 4.16 6 -12 -13 19.22 3.29 6 -12 -13 19.88 2.82 6 -12 -13 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93.98 4.03 10 -13 -18 101.64 3.84 10 -13 -17 -2.03 1.13 10 -13 -17 1.07 1.00 10 -13 -16 61.10 3.23 10 -13 -16 58.46 3.72 10 -13 -15 -0.39 0.98 10 -13 -15 0.63 1.34 10 -13 -15 1.66 1.36 10 -13 -14 106.41 5.04 10 -13 -14 94.25 5.63 10 -13 -14 103.14 5.65 10 -13 -13 57.21 4.02 10 -13 -13 43.65 4.16 10 -13 -13 47.73 4.17 10 -13 -12 37.34 3.45 10 -13 -12 35.22 3.82 10 -13 -12 34.14 3.68 10 -13 -11 58.81 4.45 10 -13 -11 51.39 4.77 10 -13 -11 56.26 4.77 10 -13 -11 60.53 4.02 10 -13 -10 49.44 4.10 10 -13 -10 45.57 4.42 10 -13 -10 52.37 4.72 10 -13 -9 73.83 5.12 10 -13 -9 72.67 5.59 10 -13 -9 72.19 5.57 10 -13 -8 34.37 3.63 10 -13 -8 30.47 3.81 10 -13 -8 30.99 3.84 10 -13 -7 209.95 8.58 10 -13 -7 206.34 9.43 10 -13 -7 215.62 9.51 10 -13 -6 44.15 4.11 10 -13 -6 48.31 4.81 10 -13 -6 46.11 4.66 -10 13 6 41.70 3.58 10 -13 -5 67.34 5.56 10 -13 -5 68.80 5.58 -10 13 5 64.93 4.45 -10 13 4 3.98 1.38 10 -13 -4 3.24 1.76 10 -13 -3 73.91 5.67 -10 13 3 82.74 5.04 -10 13 2 13.05 2.34 10 -13 -2 16.78 3.03 -10 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5.51 10 -12 -13 86.90 5.75 10 -12 -13 101.05 6.26 -10 12 13 88.18 4.69 -10 12 12 7.46 1.64 10 -12 -12 5.94 1.87 10 -12 -12 12.38 2.68 10 -12 -12 7.18 2.33 -10 12 11 18.93 2.48 10 -12 -11 18.88 2.71 10 -12 -11 19.53 3.15 10 -12 -11 19.73 3.20 -10 12 10 6.26 1.68 10 -12 -10 8.64 2.14 10 -12 -10 7.82 2.44 10 -12 -10 9.33 2.25 10 -12 -10 7.95 2.43 10 -12 -9 127.96 6.72 10 -12 -9 115.15 6.98 10 -12 -9 122.69 6.41 10 -12 -9 122.37 7.40 -10 12 9 120.09 6.08 -10 12 8 4.53 1.63 10 -12 -8 1.91 1.64 10 -12 -8 6.12 2.00 10 -12 -8 5.54 1.77 10 -12 -8 5.38 2.32 -10 12 7 3.41 1.44 10 -12 -7 5.11 2.18 10 -12 -7 3.74 1.49 10 -12 -7 8.20 2.46 -10 12 6 13.61 2.27 10 -12 -6 12.21 2.54 10 -12 -6 14.14 2.27 10 -12 -6 13.10 2.78 -10 12 5 4.60 1.54 10 -12 -5 4.18 2.18 10 -12 -5 2.43 1.32 10 -12 -5 1.32 1.73 -10 12 4 19.16 2.61 10 -12 -4 19.07 3.19 -10 12 3 0.38 1.21 10 -12 -3 0.45 1.66 -10 12 2 7.95 2.24 10 -12 -2 6.78 2.21 -10 12 1 12.28 2.25 10 -12 -1 12.55 2.48 -10 12 0 22.57 2.97 10 -12 0 20.45 3.36 10 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3.97 10 -11 0 3.39 1.85 -10 11 -1 18.33 2.75 10 -11 1 19.58 3.14 -10 11 -2 5.77 1.94 10 -11 2 7.08 2.27 -10 11 -3 20.98 3.08 10 -11 3 20.62 2.94 -10 11 -4 3.47 1.93 10 -11 4 0.57 1.42 10 -11 5 3.44 1.82 10 -11 6 1.60 1.82 10 -11 7 34.72 3.72 -10 11 -8 70.58 4.47 10 -11 8 72.46 5.15 -10 11 -9 8.95 1.82 10 -11 9 9.55 2.03 10 -11 9 10.67 2.43 -10 11 -10 94.03 5.02 10 -11 10 92.30 5.19 10 -11 10 91.54 5.60 -10 11 -11 12.43 1.98 10 -11 11 13.79 2.22 10 -11 11 16.40 2.68 -10 11 -12 -0.33 0.98 10 -11 12 4.36 1.54 -10 11 -13 68.36 3.83 10 -11 13 65.38 3.59 -10 11 -14 5.55 1.25 -10 11 -14 2.72 1.30 -10 11 -15 5.76 1.37 -10 11 -15 -0.89 1.16 10 -11 16 43.56 2.95 -10 11 -17 17.33 1.52 10 -11 17 17.23 1.70 10 -10 -21 27.41 2.11 -10 10 20 5.62 1.04 10 -10 -20 5.81 1.18 10 -10 -20 6.66 1.37 10 -10 -19 7.11 1.51 10 -10 -19 7.98 1.78 10 -10 -18 -0.51 1.09 10 -10 -18 -0.11 1.41 10 -10 -17 8.07 1.77 10 -10 -17 9.68 2.15 10 -10 -16 2.32 1.15 10 -10 -16 1.50 1.37 10 -10 -16 0.69 1.53 10 -10 -15 89.75 4.79 10 -10 -15 69.13 5.03 10 -10 -15 78.22 5.05 10 -10 -15 76.38 5.55 10 -10 -14 3.60 1.49 10 -10 -14 5.33 1.88 10 -10 -14 4.05 1.80 10 -10 -14 2.10 1.80 10 -10 -13 11.09 2.05 10 -10 -13 13.89 2.63 10 -10 -13 8.35 2.07 10 -10 -13 9.97 2.56 10 -10 -12 0.81 1.33 10 -10 -12 0.29 1.31 10 -10 -12 2.44 1.70 10 -10 -12 0.34 1.96 10 -10 -11 75.36 5.51 10 -10 -11 85.06 5.59 10 -10 -11 76.80 5.87 10 -10 -11 85.30 5.41 10 -10 -10 147.22 7.71 10 -10 -10 154.11 7.30 10 -10 -10 143.78 8.01 10 -10 -9 108.87 6.60 10 -10 -9 115.43 6.26 10 -10 -9 119.88 7.30 10 -10 -8 204.76 9.08 10 -10 -8 199.23 8.15 10 -10 -8 209.14 9.45 -10 10 8 200.26 8.47 10 -10 -7 278.04 20.49 10 -10 -7 254.09 10.07 -10 10 7 275.88 22.25 10 -10 -7 260.99 9.15 10 -10 -7 257.43 10.46 -10 10 7 243.66 9.29 10 -10 -6 128.99 14.57 -10 10 6 152.25 16.90 10 -10 -6 133.87 7.20 10 -10 -6 128.15 6.25 10 -10 -6 133.93 7.55 -10 10 6 129.44 6.86 -10 10 5 24.50 3.22 10 -10 -5 25.13 2.81 10 -10 -5 20.33 6.16 10 -10 -5 24.68 3.54 -10 10 4 1.20 1.41 10 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1.48 10 -10 17 10.06 1.43 10 -9 -22 1.78 0.92 10 -9 -21 1.50 0.99 10 -9 -20 29.26 2.44 10 -9 -20 34.06 2.97 10 -9 -19 25.19 2.55 10 -9 -19 26.14 2.93 10 -9 -18 0.79 1.07 10 -9 -18 0.42 1.59 10 -9 -17 6.91 1.73 10 -9 -17 11.19 2.30 10 -9 -17 8.15 2.06 10 -9 -16 1.08 1.34 10 -9 -16 4.71 1.88 10 -9 -16 0.44 1.69 10 -9 -15 20.68 2.51 10 -9 -15 17.09 2.65 10 -9 -15 16.99 2.66 10 -9 -15 18.11 3.21 10 -9 -14 3.75 1.60 10 -9 -14 0.46 1.31 10 -9 -14 3.29 1.72 10 -9 -14 3.79 2.03 10 -9 -13 48.03 4.04 10 -9 -13 44.68 4.27 10 -9 -13 44.22 4.06 10 -9 -13 40.32 4.33 10 -9 -12 10.70 2.34 10 -9 -12 5.70 1.91 10 -9 -12 8.20 2.43 10 -9 -11 37.35 3.92 10 -9 -11 42.29 4.06 10 -9 -11 40.56 4.39 10 -9 -10 180.43 7.90 10 -9 -10 179.52 8.86 10 -9 -9 4.34 1.45 10 -9 -9 3.38 1.83 10 -9 -8 472.78 26.85 10 -9 -8 456.24 12.26 -10 9 8 480.55 28.72 10 -9 -8 470.83 14.07 -10 9 7 5.17 1.92 10 -9 -7 1.83 1.29 10 -9 -7 7.38 4.00 10 -9 -7 3.21 1.93 10 -9 -6 470.07 26.97 -10 9 6 449.20 28.43 10 -9 -6 425.76 11.41 10 -9 -6 464.18 13.69 -10 9 6 410.49 12.30 -10 9 5 15.03 6.68 -10 9 5 13.74 2.62 10 -9 -5 14.63 5.00 10 -9 -5 14.81 2.39 10 -9 -5 14.28 2.61 -10 9 4 27.39 3.34 10 -9 -4 20.46 5.11 10 -9 -4 20.10 2.86 -10 9 4 27.30 7.31 10 -9 -3 48.01 8.72 10 -9 -3 52.35 4.62 -10 9 3 59.60 10.47 -10 9 3 53.77 4.48 10 -9 -2 79.63 5.61 -10 9 2 71.60 11.16 -10 9 2 80.90 5.45 -10 9 1 18.14 3.01 -10 9 1 10.84 5.04 10 -9 -1 15.71 2.75 -10 9 0 39.76 8.86 10 -9 0 41.49 4.12 -10 9 0 41.97 4.03 -10 9 -1 1.15 1.51 10 -9 1 1.45 1.28 -10 9 -2 6.06 1.86 -10 9 -2 1.22 3.27 10 -9 2 6.15 1.95 -10 9 -3 4.14 2.01 -10 9 -3 1.79 4.37 -10 9 -4 -0.75 1.38 -10 9 -4 -3.22 3.34 -10 9 -5 7.61 2.38 10 -9 5 3.93 1.75 10 -9 6 -1.70 1.81 10 -9 7 6.30 2.28 10 -9 8 22.89 3.01 -10 9 -9 1.07 1.29 10 -9 9 1.63 1.28 10 -9 9 -0.43 1.73 -10 9 -10 -1.23 1.34 10 -9 10 -0.10 1.12 10 -9 10 0.78 1.63 -10 9 -11 7.47 1.87 10 -9 11 7.61 2.11 -10 9 -12 80.44 4.93 -10 9 -13 -0.23 1.32 -10 9 -13 -0.13 1.53 -10 9 -14 -0.97 1.16 -10 9 -14 0.58 1.30 -10 9 -15 11.30 1.79 -10 9 -15 7.86 1.55 -10 9 -16 4.56 1.26 10 -9 16 3.41 1.30 -10 9 -16 5.97 1.29 -10 9 -17 29.85 2.08 -10 9 -17 31.43 2.36 10 -9 17 29.78 2.19 -10 9 -18 7.86 1.07 10 -8 -23 13.53 1.39 10 -8 -22 0.11 0.85 10 -8 -21 9.73 1.81 10 -8 -20 -0.06 0.95 10 -8 -20 3.73 1.66 10 -8 -19 1.83 1.13 10 -8 -19 -0.59 1.51 10 -8 -18 46.38 3.67 10 -8 -18 59.81 4.19 10 -8 -18 53.03 4.45 10 -8 -17 35.72 3.52 10 -8 -17 39.68 3.64 10 -8 -17 34.60 3.93 10 -8 -16 -0.47 1.38 10 -8 -16 -0.20 1.75 10 -8 -16 0.07 1.61 10 -8 -15 116.84 5.48 10 -8 -15 94.59 5.81 10 -8 -15 108.79 6.17 10 -8 -15 100.03 6.59 10 -8 -14 4.64 1.51 10 -8 -14 5.65 2.00 10 -8 -14 4.22 2.38 10 -8 -13 125.81 6.11 10 -8 -13 108.33 6.30 10 -8 -13 105.02 6.81 10 -8 -12 52.37 4.42 -10 8 12 51.12 4.32 10 -8 -12 51.22 4.89 10 -8 -11 39.20 3.96 -10 8 11 33.10 3.58 10 -8 -11 36.70 4.22 10 -8 -10 1.24 1.52 -10 8 10 1.97 1.27 10 -8 -10 0.85 1.62 10 -8 -9 3.05 1.62 10 -8 -9 4.85 3.81 -10 8 9 5.38 1.67 10 -8 -9 3.11 1.74 10 -8 -8 -0.54 1.22 10 -8 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44.64 4.21 10 -8 9 -0.40 0.97 -10 8 -9 -0.28 1.34 10 -8 9 -0.79 1.73 -10 8 -10 5.53 1.86 -10 8 -10 5.03 1.69 10 -8 10 5.05 1.85 -10 8 -11 0.48 1.35 -10 8 -11 -1.48 1.18 10 -8 11 0.48 1.35 -10 8 -12 4.32 1.62 -10 8 -12 4.56 1.44 10 -8 12 2.78 1.56 -10 8 -12 2.95 1.85 -10 8 -13 16.68 2.55 -10 8 -13 18.04 2.12 -10 8 -13 15.36 2.57 -10 8 -14 2.61 1.34 -10 8 -14 1.84 1.09 -10 8 -14 -0.40 1.39 -10 8 -15 0.12 1.17 -10 8 -15 0.71 1.01 -10 8 -16 14.94 1.84 10 -8 16 13.98 1.77 -10 8 -16 12.82 1.67 -10 8 -17 38.45 2.50 10 -8 17 38.38 2.30 -10 8 -18 18.73 1.62 10 -7 -23 2.59 0.98 10 -7 -22 79.38 4.10 10 -7 -21 55.85 3.93 10 -7 -20 25.80 3.04 10 -7 -19 55.24 3.92 10 -7 -19 47.86 4.16 10 -7 -18 35.39 3.44 10 -7 -18 29.49 3.48 10 -7 -17 12.32 2.29 10 -7 -17 13.65 2.78 10 -7 -16 191.62 8.07 10 -7 -16 179.54 8.63 10 -7 -15 7.19 1.90 10 -7 -15 6.86 2.13 10 -7 -14 111.95 5.60 10 -7 -14 102.82 6.10 -10 7 14 105.41 6.00 10 -7 -14 94.57 6.53 10 -7 -13 92.43 5.81 -10 7 13 97.99 6.01 10 -7 -13 92.45 6.52 10 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63.04 3.56 -14 4 -5 10.54 1.53 14 -4 5 9.80 1.19 -14 4 -6 51.77 2.98 -14 4 -6 50.69 2.76 -14 4 -7 31.85 2.17 -14 4 -7 29.20 1.88 -14 4 -8 17.05 1.41 14 -3 -18 16.11 1.49 -14 3 18 14.71 1.36 -14 3 17 2.10 0.78 14 -3 -17 5.06 1.16 -14 3 16 1.96 0.84 14 -3 -16 2.15 0.99 -14 3 15 7.33 1.35 14 -3 -15 8.13 1.47 -14 3 14 8.75 1.60 14 -3 -14 8.16 1.64 14 -3 -13 37.85 2.96 -14 3 13 38.57 2.94 -14 3 12 2.83 1.25 -14 3 11 1.72 1.13 -14 3 11 2.02 1.01 -14 3 10 12.14 2.04 -14 3 10 11.89 1.88 -14 3 9 12.47 2.07 -14 3 9 9.53 1.79 -14 3 8 30.06 2.93 -14 3 8 33.00 3.04 -14 3 7 11.88 1.81 -14 3 7 11.70 2.11 -14 3 6 36.47 3.35 -14 3 6 39.98 3.31 -14 3 5 19.20 2.35 -14 3 5 16.22 2.42 -14 3 4 48.57 3.77 -14 3 4 53.63 3.68 -14 3 3 34.11 3.24 -14 3 3 36.63 3.05 -14 3 2 3.93 1.41 -14 3 1 0.83 1.26 -14 3 0 10.29 2.09 14 -3 0 5.56 1.46 -14 3 -1 9.22 1.86 14 -3 1 8.70 1.51 -14 3 -2 10.93 2.06 14 -3 2 9.98 1.49 -14 3 -3 9.40 1.67 14 -3 3 9.01 1.33 -14 3 -4 3.98 1.19 14 -3 4 5.07 0.97 -14 3 -5 36.23 2.60 -14 3 -5 33.65 2.40 -14 3 -6 30.56 2.23 -14 3 -6 30.75 2.16 -14 3 -7 25.38 1.78 -14 3 -7 23.44 1.71 14 -2 -18 19.68 1.54 -14 2 17 -1.16 0.71 14 -2 -17 -0.75 0.87 14 -2 -16 39.50 2.62 -14 2 16 38.36 2.33 -14 2 15 -0.22 0.84 14 -2 -15 1.27 0.99 -14 2 14 14.82 1.75 14 -2 -14 17.20 2.01 -14 2 13 -0.73 1.02 -14 2 12 14.88 1.75 -14 2 12 20.79 2.26 -14 2 11 14.63 1.97 -14 2 11 11.48 1.64 -14 2 10 23.43 2.46 -14 2 10 26.87 2.58 -14 2 9 -0.51 1.08 -14 2 9 2.14 1.34 -14 2 8 35.89 3.19 -14 2 8 41.62 3.13 -14 2 7 70.80 4.49 -14 2 7 82.83 4.32 -14 2 6 0.18 1.05 -14 2 6 0.20 1.21 -14 2 5 62.76 4.32 -14 2 5 67.97 3.93 -14 2 4 8.31 1.57 -14 2 4 6.27 1.72 -14 2 3 0.63 1.22 -14 2 2 20.82 2.62 -14 2 1 8.76 1.85 -14 2 0 0.61 1.18 14 -2 0 1.27 1.00 -14 2 -1 4.89 1.58 14 -2 1 5.84 1.27 -14 2 -2 4.00 1.44 14 -2 2 1.87 0.85 -14 2 -3 3.96 1.28 -14 2 -3 4.04 1.25 -14 2 -4 24.39 2.20 -14 2 -5 5.99 1.14 -14 2 -5 5.27 1.14 -14 2 -6 12.82 1.43 -14 2 -6 10.29 1.27 14 -1 -18 37.62 2.04 14 -1 -17 5.36 1.07 -14 1 16 2.47 0.76 14 -1 -16 0.80 0.84 -14 1 15 1.04 0.83 14 -1 -15 -0.31 0.95 -14 1 14 1.87 0.81 -14 1 14 -0.08 0.73 -14 1 13 6.32 1.22 -14 1 13 2.98 0.88 -14 1 12 8.72 1.40 -14 1 12 6.40 1.36 -14 1 11 9.11 1.55 -14 1 11 5.26 1.29 -14 1 10 0.78 0.88 -14 1 10 -0.88 1.21 -14 1 9 36.16 3.16 -14 1 9 39.64 2.76 -14 1 8 10.84 1.69 -14 1 8 9.10 1.81 -14 1 7 -0.25 1.00 -14 1 7 0.73 1.20 -14 1 6 26.90 2.92 -14 1 6 27.18 2.31 -14 1 5 1.13 1.28 -14 1 4 19.39 2.53 -14 1 3 1.26 1.34 -14 1 2 4.58 1.55 -14 1 1 1.15 1.34 14 -1 -1 0.64 0.87 -14 1 0 12.59 2.08 14 -1 0 10.10 1.43 -14 1 -1 -0.80 1.08 -14 1 -2 0.95 1.01 -14 1 -3 6.26 1.33 -14 1 -3 7.12 1.42 -14 1 -4 -0.11 0.75 -14 1 -4 0.06 0.84 -14 1 -5 2.61 0.83 -14 1 -5 3.24 0.93 14 0 -17 24.01 1.77 14 0 -16 38.19 2.38 -14 0 14 -0.13 0.68 -14 0 13 -0.75 0.98 -14 0 12 -1.17 1.09 -14 0 11 -0.70 1.06 -14 0 10 1.47 1.13 -14 0 9 -0.21 1.11 -14 0 8 3.62 1.55 -14 0 7 25.97 2.86 -14 0 6 0.91 1.31 -14 0 5 4.68 1.75 -14 0 4 1.30 1.17 -14 0 3 3.99 1.36 -14 0 2 6.88 1.71 14 0 -2 8.06 1.32 -14 0 1 3.24 1.41 -14 0 0 18.37 2.27 -14 0 -1 32.68 2.74 -14 0 -2 4.47 1.29 -14 0 -3 0.52 0.72 -14 0 -3 -0.31 0.87 -14 0 -4 -0.63 0.61 -14 0 -4 0.76 0.77 -14 0 -5 1.51 0.71 14 1 -17 2.94 0.70 14 1 -16 20.66 1.75 -14 -1 15 -0.62 0.75 -14 -1 14 35.92 2.38 -14 -1 13 -0.16 0.79 -14 -1 12 0.13 0.94 -14 -1 11 9.54 1.66 -14 -1 10 14.53 2.03 -14 -1 9 -2.65 1.50 -14 -1 8 22.59 2.51 -14 -1 7 2.01 1.43 -14 -1 6 1.78 1.39 -14 -1 5 4.57 1.55 -14 -1 4 2.87 1.42 -14 -1 3 2.10 0.96 -14 -1 3 0.08 1.16 -14 -1 2 26.14 2.62 -14 -1 1 7.18 1.51 -14 -1 0 48.87 3.18 -14 -1 -1 7.80 1.44 -14 -1 -2 -0.97 0.59 -14 -1 -2 1.37 0.93 -14 -1 -2 0.97 0.73 -14 -1 -3 22.80 1.83 14 2 -16 6.39 0.99 -14 -2 14 5.48 1.05 -14 -2 13 3.17 0.98 -14 -2 12 -0.55 1.01 -14 -2 11 -0.46 1.00 -14 -2 10 5.58 1.38 -14 -2 9 17.85 2.13 -14 -2 8 21.15 2.32 -14 -2 7 58.15 3.70 -14 -2 6 19.60 2.32 -14 -2 5 12.09 1.85 -14 -2 4 -0.03 0.80 -14 -2 4 0.60 1.00 -14 -2 3 5.24 1.10 -14 -2 3 7.19 1.53 -14 -2 2 0.91 0.65 -14 -2 2 2.35 1.14 -14 -2 1 11.42 1.76 -14 -2 0 25.28 2.17 -14 -2 -1 0.41 0.73 -14 -2 -1 1.93 0.80 -14 -2 -2 6.21 1.03 -14 -3 14 1.52 0.67 -14 -3 13 -0.64 0.74 -14 -3 12 11.24 1.46 -14 -3 11 28.65 2.34 -14 -3 10 7.00 1.33 -14 -3 9 9.00 1.55 -14 -3 8 0.41 0.96 -14 -3 7 42.02 2.99 -14 -3 6 6.19 1.42 -14 -3 5 79.00 3.92 -14 -3 4 2.69 0.91 -14 -3 4 0.66 1.05 -14 -3 3 16.60 1.57 -14 -3 3 19.43 1.96 -14 -3 2 27.42 2.17 -14 -3 1 5.61 1.11 -14 -3 0 24.33 1.72 -14 -3 0 26.81 1.87 -14 -4 12 40.77 2.36 -14 -4 11 42.40 2.53 -14 -4 10 16.14 1.72 -14 -4 9 18.21 1.85 -14 -4 8 0.93 0.90 -14 -4 7 -0.25 0.81 -14 -4 6 1.58 0.79 -14 -4 6 2.09 0.85 -14 -4 5 7.01 1.08 -14 -4 5 8.31 1.31 -14 -4 4 4.38 0.98 -14 -4 3 62.41 2.81 -14 -5 9 2.85 0.77 -14 -5 8 16.26 1.44 15 -14 -6 2.39 0.60 15 -14 -5 20.22 1.51 15 -14 -4 12.32 1.26 15 -14 -4 12.24 1.21 15 -14 -3 0.74 0.59 15 -14 -2 10.17 1.20 15 -14 -1 -0.98 0.71 15 -13 -8 21.57 1.62 15 -13 -7 2.94 0.83 15 -13 -6 102.45 3.61 15 -13 -5 2.48 0.82 15 -13 -4 75.41 3.14 15 -13 -3 0.16 0.71 15 -13 -2 13.13 1.37 15 -13 -1 12.26 1.44 15 -13 -1 12.72 1.24 15 -13 0 3.06 0.85 15 -13 1 3.76 0.79 15 -12 -10 13.35 1.30 15 -12 -9 72.78 2.97 -15 12 9 63.64 2.72 -15 12 8 12.87 1.39 15 -12 -8 12.47 1.45 15 -12 -7 86.55 3.55 -15 12 7 81.85 3.38 -15 12 6 2.53 0.98 15 -12 -6 1.93 0.95 15 -12 -5 80.02 3.52 15 -12 -5 76.36 2.85 15 -12 -4 33.22 2.35 15 -12 -4 32.05 2.05 15 -12 -3 31.63 2.24 15 -12 -3 33.10 2.11 15 -12 -2 79.03 3.36 15 -12 -2 77.00 3.19 15 -12 -1 31.86 2.10 15 -12 -1 35.38 2.20 15 -12 0 0.39 0.65 15 -12 0 0.02 0.66 15 -12 1 29.53 1.97 15 -12 1 30.04 1.95 15 -12 2 -1.17 0.73 15 -12 3 9.64 1.11 -15 11 11 0.68 0.63 15 -11 -11 0.17 0.54 15 -11 -10 53.08 2.58 -15 11 10 49.12 2.62 15 -11 -9 57.68 2.87 -15 11 9 58.13 2.99 15 -11 -8 48.68 2.77 15 -11 -8 42.75 2.12 -15 11 8 46.13 2.80 -15 11 7 9.90 1.49 15 -11 -7 12.18 1.55 15 -11 -7 13.17 1.39 -15 11 6 16.50 1.89 15 -11 -6 18.55 1.69 -15 11 5 8.13 1.49 15 -11 -5 8.83 1.34 15 -11 -4 12.15 1.58 15 -11 -3 44.40 2.69 15 -11 -2 0.00 0.85 15 -11 -1 86.94 3.69 15 -11 0 7.19 1.32 15 -11 1 4.94 0.97 15 -11 1 6.55 1.19 15 -11 2 4.57 0.89 15 -11 2 6.80 1.11 15 -11 3 0.93 0.66 -15 10 12 29.83 1.99 -15 10 11 8.14 1.30 15 -10 -11 10.17 1.21 -15 10 10 3.66 1.09 15 -10 -10 5.20 1.14 15 -10 -9 36.39 2.44 15 -10 -9 33.51 2.05 -15 10 9 31.44 2.47 -15 10 8 5.70 1.29 -15 10 7 1.05 1.02 15 -10 -7 -0.06 0.88 -15 10 6 2.18 1.15 15 -10 -6 0.79 0.81 -15 10 5 0.67 1.09 15 -10 -5 0.92 1.01 -15 10 4 12.61 1.88 15 -10 -4 9.27 1.49 15 -10 -3 17.25 1.91 15 -10 -2 1.11 0.85 15 -10 -1 -0.38 0.89 15 -10 0 16.39 1.82 15 -10 1 12.35 1.58 -15 10 -1 6.49 1.00 15 -10 2 -0.21 0.58 15 -10 2 1.15 0.87 -15 10 -2 -0.38 0.64 15 -10 3 1.63 0.76 15 -10 4 -0.27 0.66 -15 9 13 -0.09 0.72 -15 9 12 0.78 0.80 15 -9 -12 0.98 0.60 15 -9 -11 66.20 2.94 -15 9 11 60.71 3.17 15 -9 -10 81.36 3.47 -15 9 10 75.16 3.71 -15 9 9 25.29 2.35 -15 9 8 41.45 3.01 -15 9 7 16.47 2.07 -15 9 6 0.95 1.19 -15 9 5 0.49 1.11 -15 9 4 1.31 1.34 15 -9 -4 0.61 0.98 15 -9 -3 54.57 3.35 15 -9 -2 2.31 1.14 15 -9 -1 11.64 1.74 15 -9 0 0.54 0.89 15 -9 1 0.22 0.90 -15 9 -1 2.33 0.80 -15 9 -2 34.26 2.06 -15 9 -2 31.80 2.03 15 -9 3 3.69 0.98 -15 9 -3 4.07 0.93 15 -9 4 15.35 1.47 -15 8 14 4.17 0.91 -15 8 13 0.10 0.73 -15 8 12 0.38 0.87 15 -8 -12 0.73 0.59 -15 8 11 -0.48 0.99 15 -8 -11 -0.23 0.71 15 -8 -11 0.31 0.54 -15 8 10 13.15 1.87 -15 8 9 49.18 3.18 -15 8 8 2.20 1.14 -15 8 7 54.09 3.50 -15 8 6 2.37 1.22 -15 8 5 6.44 1.48 -15 8 4 2.06 1.28 15 -8 -3 32.36 2.70 -15 8 3 38.68 3.09 15 -8 -2 9.62 1.67 15 -8 -1 13.62 1.88 15 -8 0 0.66 0.90 15 -8 1 6.35 1.33 -15 8 -1 3.98 0.81 15 -8 2 5.19 1.25 -15 8 -2 4.15 0.87 15 -8 3 36.35 2.33 -15 8 -3 32.84 2.03 15 -8 4 7.94 1.13 -15 7 15 1.19 0.69 -15 7 14 9.19 1.23 -15 7 13 -0.32 0.71 15 -7 -13 -1.13 0.69 -15 7 12 1.27 0.87 15 -7 -12 1.70 0.61 15 -7 -12 2.04 0.82 -15 7 11 0.73 0.93 15 -7 -11 -0.48 0.58 -15 7 10 -0.17 1.16 15 -7 -10 1.31 0.72 -15 7 9 1.29 1.01 -15 7 8 1.34 1.09 -15 7 7 4.58 1.50 -15 7 6 5.74 1.48 -15 7 5 59.02 3.66 -15 7 4 3.60 1.38 15 -7 -2 13.15 1.93 15 -7 -1 0.56 0.96 15 -7 0 7.08 1.46 15 -7 1 2.23 1.00 15 -7 2 3.02 1.04 -15 7 -2 4.64 0.94 -15 7 -3 0.67 0.76 15 -7 3 2.17 0.86 -15 7 -4 7.44 1.08 15 -7 4 8.34 1.10 -15 6 15 15.91 1.41 15 -6 -14 15.63 1.41 -15 6 14 20.42 1.76 -15 6 13 4.92 1.13 15 -6 -13 3.38 0.86 -15 6 12 12.69 1.61 15 -6 -12 10.72 1.27 -15 6 11 -0.20 0.95 15 -6 -11 -1.28 0.83 -15 6 10 14.54 1.89 15 -6 -10 10.22 1.25 -15 6 9 2.97 1.20 15 -6 -9 1.40 0.59 -15 6 8 18.55 2.13 -15 6 7 19.48 2.22 -15 6 6 15.10 2.01 -15 6 5 52.40 3.39 -15 6 4 2.17 1.15 15 -6 -2 2.88 1.24 15 -6 -1 22.07 2.16 15 -6 0 24.16 2.21 -15 6 -1 27.00 1.93 15 -6 1 33.23 2.39 15 -6 2 0.45 0.79 -15 6 -3 14.88 1.57 15 -6 3 13.17 1.36 -15 6 -4 0.38 0.58 -15 5 15 30.71 1.88 15 -5 -14 45.77 2.31 -15 5 14 49.35 2.57 -15 5 13 1.99 0.93 15 -5 -13 0.97 0.69 15 -5 -12 20.27 1.64 -15 5 12 25.14 2.11 -15 5 11 0.45 0.98 15 -5 -11 2.18 0.93 -15 5 10 -1.55 1.24 15 -5 -10 0.58 0.73 -15 5 9 0.21 1.04 15 -5 -9 0.66 0.59 -15 5 8 28.37 2.49 -15 5 7 -2.69 1.31 -15 5 6 9.79 1.64 -15 5 5 39.99 2.51 -15 5 5 49.21 3.24 -15 5 4 3.20 0.98 -15 5 3 30.72 2.39 -15 5 2 21.51 1.99 15 -5 -2 25.67 2.34 15 -5 -1 38.92 2.71 15 -5 0 4.95 1.12 -15 5 -1 114.16 3.99 15 -5 1 120.91 4.19 -15 5 -2 0.87 0.65 15 -5 2 1.86 0.80 -15 5 -3 69.71 3.14 -15 5 -4 -0.14 0.64 15 -4 -15 0.80 0.51 -15 4 14 6.51 1.05 15 -4 -14 5.95 0.96 -15 4 13 2.71 0.81 15 -4 -13 5.10 0.99 15 -4 -12 59.84 2.85 -15 4 12 67.80 3.21 -15 4 11 16.18 1.72 15 -4 -11 14.72 1.53 15 -4 -10 14.95 1.52 -15 4 10 19.39 1.94 -15 4 9 3.46 1.19 15 -4 -9 1.99 0.76 -15 4 8 2.64 1.05 -15 4 7 6.08 1.38 -15 4 7 5.80 1.08 -15 4 6 19.21 1.87 -15 4 6 24.80 2.22 -15 4 5 7.95 1.40 -15 4 4 41.86 2.79 -15 4 3 0.75 0.85 -15 4 2 119.82 4.60 15 -4 -2 131.77 4.76 -15 4 1 2.44 0.93 15 -4 -1 3.90 1.04 15 -4 0 62.82 3.04 -15 4 -1 2.55 0.87 15 -4 1 1.56 0.71 -15 4 -2 35.48 2.17 -15 4 -3 52.87 2.64 15 -3 -14 7.44 1.05 -15 3 13 -0.41 0.64 15 -3 -13 1.77 0.75 -15 3 12 1.41 0.79 15 -3 -12 -0.04 0.69 15 -3 -11 114.96 3.93 -15 3 11 135.40 4.27 -15 3 10 0.46 0.73 15 -3 -10 0.95 0.69 -15 3 9 14.11 1.52 -15 3 9 11.92 1.42 15 -3 -9 11.67 1.31 -15 3 8 5.65 1.17 -15 3 8 4.02 1.07 -15 3 7 4.77 1.05 -15 3 7 3.44 1.01 -15 3 6 0.86 0.90 -15 3 5 63.30 3.43 -15 3 4 3.84 1.20 -15 3 3 108.97 4.49 -15 3 2 7.12 1.32 15 -3 -2 5.49 1.03 -15 3 1 54.34 3.13 15 -3 -1 55.67 2.75 -15 3 0 10.97 1.50 15 -3 0 7.59 1.01 -15 3 -1 11.16 1.36 -15 3 -2 9.38 1.24 -15 3 -3 14.13 1.37 15 -2 -14 0.25 0.57 15 -2 -13 3.66 0.86 15 -2 -12 1.35 0.71 15 -2 -11 9.01 1.23 -15 2 10 4.04 0.91 15 -2 -10 1.69 0.66 -15 2 9 0.47 0.72 15 -2 -9 -1.29 0.62 -15 2 8 12.07 1.53 -15 2 7 0.14 0.81 -15 2 6 15.90 1.81 -15 2 5 -0.18 0.85 -15 2 4 50.18 3.07 -15 2 3 -0.67 0.90 15 -2 -3 0.83 0.75 -15 2 2 17.78 1.86 15 -2 -2 18.00 1.54 -15 2 1 5.39 1.23 -15 2 0 -0.91 0.83 -15 2 -1 13.59 1.45 -15 2 -2 2.68 0.79 15 -1 -13 5.25 0.90 15 -1 -12 26.31 1.75 15 -1 -11 1.63 0.81 -15 1 10 47.50 2.51 15 -1 -10 51.94 2.45 -15 1 9 14.40 1.58 15 -1 -9 13.34 1.31 -15 1 8 -0.31 0.82 -15 1 7 1.23 0.96 -15 1 6 -0.52 0.84 -15 1 5 7.54 1.39 -15 1 4 33.43 2.47 15 -1 -4 32.04 1.93 -15 1 3 42.74 2.72 -15 1 2 5.91 1.23 -15 1 1 2.90 0.87 -15 1 0 20.35 1.73 -15 1 -1 0.49 0.59 -15 0 10 2.94 0.90 -15 0 9 12.03 1.44 -15 0 8 2.46 0.91 -15 0 7 15.59 1.63 -15 0 6 1.65 1.04 -15 0 5 17.65 1.79 -15 0 4 1.14 0.77 -15 0 3 8.29 1.28 -15 0 2 36.98 2.29 -15 0 1 8.10 1.14 -15 0 1 7.54 1.13 -15 -1 9 6.54 1.02 -15 -1 8 5.29 1.04 -15 -1 7 0.82 0.75 -15 -1 6 2.46 0.91 -15 -1 5 8.79 1.22 -15 -1 4 16.68 1.52 -15 -1 3 11.34 1.32 16 -9 -7 7.79 0.97 16 -9 -5 4.86 0.84 16 -9 -4 1.04 0.63 16 -9 -3 28.59 1.77 16 -8 -7 3.07 0.74 16 -8 -6 2.61 0.72 16 -8 -5 18.17 1.55 16 -8 -4 4.49 0.85 16 -8 -3 6.12 0.98 16 -8 -2 34.69 1.94 16 -7 -8 12.83 1.25 16 -7 -7 0.80 0.60 16 -7 -6 16.65 1.49 16 -7 -5 1.78 0.73 16 -7 -4 9.89 1.20 16 -7 -3 2.22 0.75 16 -7 -2 28.10 1.74 16 -6 -7 1.34 0.66 16 -6 -6 1.77 0.71 16 -6 -5 -0.15 0.61 16 -6 -4 0.07 0.60 16 -6 -3 7.22 0.99 16 -5 -7 13.76 1.34 16 -5 -6 4.01 0.80 16 -5 -5 -0.85 0.77 16 -5 -4 1.41 0.63 0 0 0 0.00 0.00 TITL 270cmjh18 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 12.839038 18.114157 22.477385 97.7883 101.4901 107.2067 ZERR 6.00 0.000291 0.000350 0.000536 0.0018 0.0020 0.0019 LATT 1 SFAC C H N O Al K Cu UNIT 240.00 240.00 12.00 6.00 6.00 6.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 25435 _olex2_submission_special_instructions 'No special instructions were received' _publcif_funding_html ; ; 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 Cu1 Cu 0.37336(2) 0.65608(2) 0.73216(2) 0.02444(9) Uani 1 1 d . . . . . K1 K 0.59633(5) 0.71673(3) 0.69549(3) 0.04360(14) Uani 1 1 d . . . . . Al1 Al 0.39497(5) 0.52955(3) 0.73834(3) 0.02077(12) Uani 1 1 d . . . . . Al2 Al 0.33800(5) 0.77917(3) 0.73027(2) 0.01925(12) Uani 1 1 d . . . . . O1 O 0.38164(11) 0.47006(8) 0.80895(6) 0.0221(3) Uani 1 1 d . . . . . O2 O 0.19699(11) 0.81090(7) 0.69793(6) 0.0188(2) Uani 1 1 d . . . . . N1 N 0.54522(14) 0.52219(10) 0.76091(8) 0.0233(3) Uani 1 1 d . . . . . N2 N 0.25614(14) 0.44393(10) 0.70039(8) 0.0258(3) Uani 1 1 d . . . . . N3 N 0.38010(13) 0.83346(9) 0.66599(7) 0.0203(3) Uani 1 1 d . . . . . N4 N 0.31240(14) 0.82260(10) 0.80671(7) 0.0239(3) Uani 1 1 d . . . . . C1 C 0.47778(16) 0.45178(12) 0.83385(9) 0.0237(4) Uani 1 1 d . . . . . C2 C 0.56637(17) 0.48106(12) 0.80745(9) 0.0244(4) Uani 1 1 d . . . . . C3 C 0.66572(18) 0.46557(13) 0.83110(10) 0.0292(4) Uani 1 1 d . . . . . H3 H 0.729958 0.485753 0.815737 0.035 Uiso 1 1 calc R . . . . C4 C 0.67147(19) 0.42088(14) 0.87695(11) 0.0323(4) Uani 1 1 d . . . . . C5 C 0.5763(2) 0.39025(14) 0.89928(11) 0.0329(5) Uani 1 1 d . . . . . H5 H 0.580157 0.358991 0.929811 0.039 Uiso 1 1 calc R . . . . C6 C 0.47587(18) 0.40488(12) 0.87742(10) 0.0275(4) Uani 1 1 d . . . . . C7 C 0.36432(19) 0.37359(14) 0.89605(11) 0.0312(4) Uani 1 1 d . . . . . C8 C 0.26972(18) 0.35402(13) 0.83658(11) 0.0310(4) Uani 1 1 d . . . . . C9 C 0.1695(2) 0.28965(15) 0.81973(14) 0.0450(6) Uani 1 1 d . . . . . H9 H 0.154863 0.253921 0.846737 0.054 Uiso 1 1 calc R . . . . C10 C 0.0912(2) 0.27755(16) 0.76380(16) 0.0527(7) Uani 1 1 d . . . . . C11 C 0.1149(2) 0.32641(14) 0.72146(13) 0.0430(6) Uani 1 1 d . . . . . H11 H 0.062699 0.315622 0.682318 0.052 Uiso 1 1 calc R . . . . C12 C 0.21523(18) 0.39119(12) 0.73640(10) 0.0286(4) Uani 1 1 d . . . . . C13 C 0.28380(17) 0.40324(11) 0.79563(10) 0.0261(4) Uani 1 1 d . . . . . C14 C -0.0215(3) 0.20888(18) 0.74636(19) 0.0786(12) Uani 1 1 d D U . . . C15 C -0.0230(6) 0.1491(4) 0.7870(4) 0.084(3) Uani 0.509(7) 1 d D U P A 1 H15A H -0.013644 0.174476 0.830017 0.126 Uiso 0.509(7) 1 calc GR . P A 1 H15B H 0.038736 0.128352 0.784733 0.126 Uiso 0.509(7) 1 calc GR . P A 1 H15C H -0.095076 0.105720 0.772727 0.126 Uiso 0.509(7) 1 calc GR . P A 1 C16 C -0.0227(7) 0.1580(4) 0.6794(3) 0.082(2) Uani 0.509(7) 1 d D U P A 1 H16A H -0.087581 0.109066 0.667420 0.123 Uiso 0.509(7) 1 calc GR . P A 1 H16B H 0.046978 0.145024 0.683533 0.123 Uiso 0.509(7) 1 calc GR . P A 1 H16C H -0.028147 0.189535 0.647537 0.123 Uiso 0.509(7) 1 calc GR . P A 1 C17 C -0.1179(6) 0.2373(5) 0.7343(5) 0.082(3) Uani 0.509(7) 1 d D U P A 1 H17A H -0.186161 0.192893 0.712481 0.124 Uiso 0.509(7) 1 calc GR . P A 1 H17B H -0.104146 0.276966 0.708530 0.124 Uiso 0.509(7) 1 calc GR . P A 1 H17C H -0.127722 0.261036 0.773712 0.124 Uiso 0.509(7) 1 calc GR . P A 1 C18 C 0.3515(2) 0.43857(16) 0.94287(12) 0.0398(5) Uani 1 1 d . . . . . H18A H 0.277057 0.420161 0.951211 0.060 Uiso 1 1 calc GR . . . . H18B H 0.359397 0.486217 0.925609 0.060 Uiso 1 1 calc GR . . . . H18C H 0.410013 0.450731 0.981621 0.060 Uiso 1 1 calc GR . . . . C19 C 0.3596(2) 0.30096(16) 0.92496(13) 0.0428(6) Uani 1 1 d . . . . . H19A H 0.285838 0.280084 0.933724 0.064 Uiso 1 1 calc GR . . . . H19B H 0.418906 0.316146 0.963675 0.064 Uiso 1 1 calc GR . . . . H19C H 0.370902 0.260298 0.895942 0.064 Uiso 1 1 calc GR . . . . C20 C 0.7809(2) 0.40518(17) 0.90422(13) 0.0414(6) Uani 1 1 d . . . . . C21 C 0.8731(3) 0.4364(2) 0.87108(17) 0.0604(9) Uani 1 1 d . . . . . H21A H 0.891424 0.493700 0.875398 0.091 Uiso 1 1 calc GR . . . . H21B H 0.846213 0.410921 0.826975 0.091 Uiso 1 1 calc GR . . . . H21C H 0.940569 0.424634 0.889649 0.091 Uiso 1 1 calc GR . . . . C22 C 0.8243(2) 0.4457(2) 0.97271(14) 0.0538(7) Uani 1 1 d . . . . . H22A H 0.890780 0.432704 0.991254 0.081 Uiso 1 1 calc GR . . . . H22B H 0.765321 0.427312 0.994278 0.081 Uiso 1 1 calc GR . . . . H22C H 0.844776 0.503017 0.976586 0.081 Uiso 1 1 calc GR . . . . C23 C 0.7564(3) 0.3154(2) 0.89815(16) 0.0545(7) Uani 1 1 d . . . . . H23A H 0.825286 0.305550 0.917271 0.082 Uiso 1 1 calc GR . . . . H23B H 0.730826 0.289379 0.854155 0.082 Uiso 1 1 calc GR . . . . H23C H 0.697629 0.294164 0.919178 0.082 Uiso 1 1 calc GR . . . . C24 C 0.64294(17) 0.58020(12) 0.75441(9) 0.0239(4) Uani 1 1 d . . . . . C25 C 0.70460(18) 0.64606(13) 0.80331(10) 0.0291(4) Uani 1 1 d . . . . . C26 C 0.8029(2) 0.70046(14) 0.79717(12) 0.0362(5) Uani 1 1 d . . . . . H26 H 0.845235 0.744265 0.830275 0.043 Uiso 1 1 calc R . . . . C27 C 0.8394(2) 0.69144(16) 0.74344(13) 0.0394(5) Uani 1 1 d . . . . . H27 H 0.907475 0.728072 0.740312 0.047 Uiso 1 1 calc R . . . . C28 C 0.7770(2) 0.62939(16) 0.69475(12) 0.0370(5) Uani 1 1 d . . . . . H28 H 0.801289 0.624664 0.657581 0.044 Uiso 1 1 calc R . . . . C29 C 0.67822(19) 0.57285(13) 0.69876(10) 0.0292(4) Uani 1 1 d . . . . . C30 C 0.6091(15) 0.5009(12) 0.6439(5) 0.040(4) Uani 0.551(9) 1 d . . P B 1 H30 H 0.527464 0.485283 0.643658 0.048 Uiso 0.551(9) 1 calc R . P B 1 C31 C 0.6246(9) 0.5267(5) 0.5838(3) 0.089(3) Uani 0.551(9) 1 d . . P B 1 H31A H 0.609700 0.576665 0.583025 0.133 Uiso 0.551(9) 1 calc GR . P B 1 H31B H 0.571971 0.486159 0.548459 0.133 Uiso 0.551(9) 1 calc GR . P B 1 H31C H 0.702076 0.533981 0.580996 0.133 Uiso 0.551(9) 1 calc GR . P B 1 C32 C 0.6524(7) 0.4345(4) 0.6566(4) 0.086(3) Uani 0.551(9) 1 d . . P B 1 H32A H 0.615033 0.388834 0.622101 0.129 Uiso 0.551(9) 1 calc GR . P B 1 H32B H 0.636473 0.419861 0.695078 0.129 Uiso 0.551(9) 1 calc GR . P B 1 H32C H 0.733933 0.451702 0.660972 0.129 Uiso 0.551(9) 1 calc GR . P B 1 C33 C 0.6675(2) 0.66166(14) 0.86271(11) 0.0368(5) Uani 1 1 d . . . . . H33 H 0.598121 0.616718 0.860418 0.044 Uiso 1 1 calc R . . . . C34 C 0.6375(3) 0.73749(17) 0.86884(14) 0.0502(6) Uani 1 1 d . . . . . H34A H 0.703475 0.782279 0.869499 0.075 Uiso 1 1 calc GR . . . . H34B H 0.614395 0.746197 0.907462 0.075 Uiso 1 1 calc GR . . . . H34C H 0.575549 0.732619 0.833475 0.075 Uiso 1 1 calc GR . . . . C35 C 0.7579(3) 0.6648(2) 0.91991(13) 0.0554(7) Uani 1 1 d . . . . . H35A H 0.777782 0.616547 0.914450 0.083 Uiso 1 1 calc GR . . . . H35B H 0.728665 0.669094 0.956859 0.083 Uiso 1 1 calc GR . . . . H35C H 0.825007 0.710831 0.924993 0.083 Uiso 1 1 calc GR . . . . C36 C 0.18355(18) 0.43295(13) 0.64010(10) 0.0287(4) Uani 1 1 d . . . . . C37 C 0.1912(2) 0.38118(18) 0.58984(12) 0.0480(7) Uani 1 1 d . . . . . C38 C 0.1182(3) 0.3691(2) 0.53119(13) 0.0545(7) Uani 1 1 d . . . . . H38 H 0.124593 0.335397 0.496818 0.065 Uiso 1 1 calc R . . . . C39 C 0.0378(3) 0.40516(18) 0.52283(12) 0.0507(7) Uani 1 1 d . . . . . H39 H -0.012367 0.395421 0.483168 0.061 Uiso 1 1 calc R . . . . C40 C 0.0304(2) 0.45539(16) 0.57204(13) 0.0448(6) Uani 1 1 d . . . . . H40 H -0.025196 0.480404 0.565757 0.054 Uiso 1 1 calc R . . . . C41 C 0.10229(18) 0.47083(13) 0.63127(11) 0.0319(4) Uani 1 1 d . . . . . C42 C 0.0876(2) 0.52491(16) 0.68432(12) 0.0393(5) Uani 1 1 d . . . . . H42 H 0.159816 0.544027 0.717483 0.047 Uiso 1 1 calc R . . . . C43 C -0.0052(3) 0.4807(2) 0.71231(19) 0.0625(8) Uani 1 1 d . . . . . H43A H -0.075667 0.456467 0.679785 0.094 Uiso 1 1 calc GR . . . . H43B H -0.015815 0.517762 0.744687 0.094 Uiso 1 1 calc GR . . . . H43C H 0.016301 0.439438 0.730444 0.094 Uiso 1 1 calc GR . . . . C44 C 0.0647(2) 0.59797(17) 0.66471(16) 0.0509(7) Uani 1 1 d . . . . . H44A H 0.120554 0.622650 0.643020 0.076 Uiso 1 1 calc GR . . . . H44B H 0.070034 0.635884 0.701638 0.076 Uiso 1 1 calc GR . . . . H44C H -0.011023 0.581891 0.636995 0.076 Uiso 1 1 calc GR . . . . C45 C 0.2625(8) 0.3243(6) 0.6022(4) 0.054(2) Uani 0.573(19) 1 d D U P C 1 H45 H 0.311020 0.343026 0.645639 0.065 Uiso 0.573(19) 1 calc R . P C 1 C46 C 0.1889(11) 0.2380(5) 0.5944(5) 0.078(3) Uani 0.573(19) 1 d D U P C 1 H46A H 0.147274 0.216791 0.550869 0.116 Uiso 0.573(19) 1 calc GR . P C 1 H46B H 0.135477 0.235267 0.620414 0.116 Uiso 0.573(19) 1 calc GR . P C 1 H46C H 0.236853 0.206753 0.607118 0.116 Uiso 0.573(19) 1 calc GR . P C 1 C47 C 0.3387(6) 0.3299(8) 0.5578(4) 0.074(3) Uani 0.573(19) 1 d D U P C 1 H47A H 0.381601 0.293765 0.564074 0.111 Uiso 0.573(19) 1 calc GR . P C 1 H47B H 0.390891 0.384164 0.565963 0.111 Uiso 0.573(19) 1 calc GR . P C 1 H47C H 0.292618 0.315530 0.514967 0.111 Uiso 0.573(19) 1 calc GR . P C 1 C48 C 0.20821(15) 0.85724(11) 0.65270(8) 0.0191(3) Uani 1 1 d . . . . . C49 C 0.30828(15) 0.86769(11) 0.63490(8) 0.0197(3) Uani 1 1 d . . . . . C50 C 0.32362(17) 0.91170(12) 0.58898(9) 0.0257(4) Uani 1 1 d . . . . . H50 H 0.389091 0.918735 0.573773 0.031 Uiso 1 1 calc R . . . . C51 C 0.24386(19) 0.94551(13) 0.56514(10) 0.0291(4) Uani 1 1 d . . . . . C52 C 0.14836(18) 0.93624(13) 0.58790(10) 0.0276(4) Uani 1 1 d . . . . . H52 H 0.095311 0.960455 0.572302 0.033 Uiso 1 1 calc R . . . . C53 C 0.12953(16) 0.89179(11) 0.63339(9) 0.0222(4) Uani 1 1 d . . . . . C54 C 0.02950(16) 0.87886(12) 0.66310(9) 0.0245(4) Uani 1 1 d . . . . . C55 C 0.07449(16) 0.87711(11) 0.73131(9) 0.0225(4) Uani 1 1 d . . . . . C56 C 0.04221(17) 0.90979(13) 0.78210(10) 0.0271(4) Uani 1 1 d . . . . . H56 H -0.016964 0.931496 0.775085 0.033 Uiso 1 1 calc R . . . . C57 C 0.09631(18) 0.91071(13) 0.84289(10) 0.0298(4) Uani 1 1 d . . . . . C58 C 0.18546(18) 0.88097(13) 0.85382(9) 0.0280(4) Uani 1 1 d . . . . . H58 H 0.222473 0.882738 0.895297 0.034 Uiso 1 1 calc R . . . . C59 C 0.22127(16) 0.84858(11) 0.80469(9) 0.0227(4) Uani 1 1 d . . . . . C60 C 0.15736(15) 0.84429(11) 0.74532(8) 0.0198(3) Uani 1 1 d . . . . . C61 C 0.0652(2) 0.94941(16) 0.89934(11) 0.0391(5) Uani 1 1 d . . . . . C62 C -0.0473(3) 0.9629(2) 0.88128(14) 0.0583(9) Uani 1 1 d . . . . . H62A H -0.069680 0.979001 0.918850 0.088 Uiso 1 1 calc GR . . . . H62B H -0.104618 0.913874 0.856199 0.088 Uiso 1 1 calc GR . . . . H62C H -0.040076 1.004509 0.857150 0.088 Uiso 1 1 calc GR . . . . C63 C 0.1579(3) 1.0282(2) 0.92912(16) 0.0617(9) Uani 1 1 d . . . . . H63A H 0.160250 1.063816 0.899881 0.093 Uiso 1 1 calc GR . . . . H63B H 0.230631 1.019674 0.939830 0.093 Uiso 1 1 calc GR . . . . H63C H 0.142343 1.051825 0.966824 0.093 Uiso 1 1 calc GR . . . . C64 C 0.0554(3) 0.8956(2) 0.94696(14) 0.0605(8) Uani 1 1 d . . . . . H64A H 0.127986 0.888119 0.961646 0.091 Uiso 1 1 calc GR . . . . H64B H -0.002381 0.844202 0.927317 0.091 Uiso 1 1 calc GR . . . . H64C H 0.034219 0.920151 0.982179 0.091 Uiso 1 1 calc GR . . . . C65 C -0.06015(18) 0.79902(15) 0.62912(10) 0.0340(5) Uani 1 1 d . . . . . H65A H -0.124289 0.789378 0.647906 0.051 Uiso 1 1 calc GR . . . . H65B H -0.027543 0.756747 0.632560 0.051 Uiso 1 1 calc GR . . . . H65C H -0.085727 0.800064 0.585249 0.051 Uiso 1 1 calc GR . . . . C66 C -0.0206(2) 0.94485(16) 0.65799(12) 0.0363(5) Uani 1 1 d . . . . . H66A H 0.038733 0.996013 0.676016 0.054 Uiso 1 1 calc GR . . . . H66B H -0.079631 0.938315 0.680471 0.054 Uiso 1 1 calc GR . . . . H66C H -0.052979 0.942710 0.614205 0.054 Uiso 1 1 calc GR . . . . C67 C 0.2641(3) 0.99402(17) 0.51492(13) 0.0504(7) Uani 1 1 d D U . . . C68 C 0.2992(6) 0.9521(3) 0.4646(2) 0.0613(15) Uani 0.595(6) 1 d D U P D 1 H68A H 0.237388 0.903555 0.442589 0.092 Uiso 0.595(6) 1 calc GR . P D 1 H68B H 0.365492 0.938665 0.482865 0.092 Uiso 0.595(6) 1 calc GR . P D 1 H68C H 0.317909 0.986416 0.435436 0.092 Uiso 0.595(6) 1 calc GR . P D 1 C69 C 0.1792(4) 1.0312(4) 0.4948(3) 0.0523(14) Uani 0.595(6) 1 d D U P D 1 H69A H 0.203565 1.064792 0.466025 0.078 Uiso 0.595(6) 1 calc GR . P D 1 H69B H 0.170731 1.063370 0.531009 0.078 Uiso 0.595(6) 1 calc GR . P D 1 H69C H 0.106879 0.990060 0.473826 0.078 Uiso 0.595(6) 1 calc GR . P D 1 C70 C 0.3805(4) 1.0704(3) 0.5494(2) 0.0554(14) Uani 0.595(6) 1 d D U P D 1 H70A H 0.394753 1.107141 0.521352 0.083 Uiso 0.595(6) 1 calc GR . P D 1 H70B H 0.444576 1.051466 0.559553 0.083 Uiso 0.595(6) 1 calc GR . P D 1 H70C H 0.370704 1.097662 0.587569 0.083 Uiso 0.595(6) 1 calc GR . P D 1 C71 C 0.46293(16) 0.82154(11) 0.63574(9) 0.0215(4) Uani 1 1 d . . . . . C72 C 0.43203(18) 0.75957(12) 0.58343(10) 0.0274(4) Uani 1 1 d . . . . . C73 C 0.5159(2) 0.74825(14) 0.55530(11) 0.0351(5) Uani 1 1 d . . . . . H73 H 0.496289 0.705984 0.520639 0.042 Uiso 1 1 calc R . . . . C74 C 0.6266(2) 0.79755(15) 0.57715(12) 0.0360(5) Uani 1 1 d . . . . . H74 H 0.682347 0.789398 0.557363 0.043 Uiso 1 1 calc R . . . . C75 C 0.65582(18) 0.85838(14) 0.62758(11) 0.0330(5) Uani 1 1 d . . . . . H75 H 0.731959 0.892280 0.642017 0.040 Uiso 1 1 calc R . . . . C76 C 0.57597(17) 0.87171(12) 0.65830(10) 0.0263(4) Uani 1 1 d . . . . . C77 C 0.61098(19) 0.93932(15) 0.71403(11) 0.0365(5) Uani 1 1 d . . . . . H77 H 0.550645 0.927728 0.736899 0.044 Uiso 1 1 calc R . . . . C78 C 0.7195(4) 0.9463(3) 0.7588(2) 0.0855(14) Uani 1 1 d . . . . . H78A H 0.712974 0.895908 0.771584 0.128 Uiso 1 1 calc GR . . . . H78B H 0.734683 0.987844 0.795324 0.128 Uiso 1 1 calc GR . . . . H78C H 0.781495 0.959866 0.738483 0.128 Uiso 1 1 calc GR . . . . C79 C 0.6174(5) 1.0173(2) 0.6944(2) 0.0910(14) Uani 1 1 d . U . . . H79A H 0.632708 1.058508 0.731166 0.137 Uiso 1 1 calc GR . . . . H79B H 0.545490 1.011733 0.666102 0.137 Uiso 1 1 calc GR . . . . H79C H 0.677998 1.031820 0.673296 0.137 Uiso 1 1 calc GR . . . . C80 C 0.3105(2) 0.70553(14) 0.55548(11) 0.0346(5) Uani 1 1 d . . . . . H80 H 0.262863 0.721358 0.581491 0.042 Uiso 1 1 calc R . . . . C81 C 0.2983(2) 0.61933(15) 0.55613(13) 0.0435(6) Uani 1 1 d . . . . . H81A H 0.342509 0.601890 0.529850 0.065 Uiso 1 1 calc GR . . . . H81B H 0.218746 0.586646 0.540228 0.065 Uiso 1 1 calc GR . . . . H81C H 0.325679 0.614036 0.598728 0.065 Uiso 1 1 calc GR . . . . C82 C 0.2681(2) 0.71623(18) 0.48952(13) 0.0476(6) Uani 1 1 d . . . . . H82A H 0.277934 0.772124 0.490259 0.071 Uiso 1 1 calc GR . . . . H82B H 0.188082 0.684793 0.473564 0.071 Uiso 1 1 calc GR . . . . H82C H 0.311213 0.698609 0.462575 0.071 Uiso 1 1 calc GR . . . . C83 C 0.36706(19) 0.81619(14) 0.86719(9) 0.0290(4) Uani 1 1 d . . . . . C84 C 0.4679(2) 0.87579(16) 0.90123(10) 0.0371(5) Uani 1 1 d . . . . . C85 C 0.5146(3) 0.8694(2) 0.96131(12) 0.0525(7) Uani 1 1 d . . . . . H85 H 0.582449 0.909066 0.985215 0.063 Uiso 1 1 calc R . . . . C86 C 0.4652(3) 0.8073(2) 0.98680(12) 0.0613(9) Uani 1 1 d . . . . . H86 H 0.497746 0.805279 1.028131 0.074 Uiso 1 1 calc R . . . . C87 C 0.3703(3) 0.7491(2) 0.95291(12) 0.0557(8) Uani 1 1 d . . . . . H87 H 0.337800 0.705879 0.970572 0.067 Uiso 1 1 calc R . . . . C88 C 0.3187(2) 0.75126(16) 0.89215(11) 0.0406(5) Uani 1 1 d . . . . . C89 C 0.2134(3) 0.68306(18) 0.85668(13) 0.0530(7) Uani 1 1 d . . . . . H89 H 0.195583 0.689633 0.812739 0.064 Uiso 1 1 calc R . . . . C90 C 0.1114(4) 0.6833(2) 0.8824(2) 0.0724(10) Uani 1 1 d . . . . . H90A H 0.124964 0.674406 0.924866 0.109 Uiso 1 1 calc GR . . . . H90B H 0.044061 0.641202 0.856234 0.109 Uiso 1 1 calc GR . . . . H90C H 0.099981 0.734470 0.882457 0.109 Uiso 1 1 calc GR . . . . C91 C 0.2323(4) 0.6031(2) 0.85591(16) 0.0644(9) Uani 1 1 d . . . . . H91A H 0.300795 0.604969 0.842271 0.097 Uiso 1 1 calc GR . . . . H91B H 0.167586 0.561387 0.827241 0.097 Uiso 1 1 calc GR . . . . H91C H 0.240693 0.591957 0.897744 0.097 Uiso 1 1 calc GR . . . . C92 C 0.5229(2) 0.94579(18) 0.87495(12) 0.0445(6) Uani 1 1 d . . . . . H92 H 0.512744 0.925856 0.829736 0.053 Uiso 1 1 calc R . . . . C93 C 0.4693(4) 1.0087(2) 0.8801(3) 0.0839(13) Uani 1 1 d . . . . . H93A H 0.388208 0.985468 0.860889 0.126 Uiso 1 1 calc GR . . . . H93B H 0.503044 1.049926 0.858896 0.126 Uiso 1 1 calc GR . . . . H93C H 0.481635 1.031907 0.924013 0.126 Uiso 1 1 calc GR . . . . C94 C 0.6495(3) 0.9831(3) 0.9042(3) 0.0920(15) Uani 1 1 d . . . . . H94A H 0.662338 1.013707 0.945953 0.138 Uiso 1 1 calc GR . . . . H94B H 0.683836 1.018017 0.878584 0.138 Uiso 1 1 calc GR . . . . H94C H 0.683471 0.941385 0.906691 0.138 Uiso 1 1 calc GR . . . . C95 C 0.5605(9) 1.1999(7) 0.6401(4) 0.100(3) Uani 0.5 1 d D U P . . H95A H 0.502038 1.148071 0.632275 0.150 Uiso 0.5 1 calc GR . P . . H95B H 0.629898 1.192913 0.632512 0.150 Uiso 0.5 1 calc GR . P . . H95C H 0.535032 1.231869 0.612424 0.150 Uiso 0.5 1 calc GR . P . . C96 C 0.5827(5) 1.2407(5) 0.7061(3) 0.0719(15) Uani 0.5 1 d D U P . . H96A H 0.604595 1.206322 0.733423 0.086 Uiso 0.5 1 calc R . P . . H96B H 0.647860 1.289902 0.714645 0.086 Uiso 0.5 1 calc R . P . . C97 C 0.4881(6) 1.2609(4) 0.7231(4) 0.0760(14) Uani 0.5 1 d D U P . . H97A H 0.519758 1.298457 0.763693 0.091 Uiso 0.5 1 calc R . P . . H97B H 0.463343 1.290681 0.692572 0.091 Uiso 0.5 1 calc R . P . . C98 C 0.3865(6) 1.2021(5) 0.7283(4) 0.0879(16) Uani 0.5 1 d D U P . . H98A H 0.345430 1.171015 0.685970 0.105 Uiso 0.5 1 calc R . P . . H98B H 0.338343 1.230934 0.742482 0.105 Uiso 0.5 1 calc R . P . . C99 C 0.3953(7) 1.1462(5) 0.7684(5) 0.0965(19) Uani 0.5 1 d D U P . . H99A H 0.429015 1.176225 0.811665 0.116 Uiso 0.5 1 calc R . P . . H99B H 0.447915 1.119793 0.756838 0.116 Uiso 0.5 1 calc R . P . . C100 C 0.2860(7) 1.0833(6) 0.7663(5) 0.100(3) Uani 0.5 1 d D U P . . H10A H 0.251614 1.102278 0.797728 0.150 Uiso 0.5 1 calc GR . P . . H10B H 0.301197 1.035288 0.774828 0.150 Uiso 0.5 1 calc GR . P . . H10C H 0.234473 1.071465 0.725117 0.150 Uiso 0.5 1 calc GR . P . . C15A C -0.0047(6) 0.1339(3) 0.7295(5) 0.097(3) Uani 0.491(7) 1 d D U P A 2 H15D H -0.076665 0.090857 0.720727 0.145 Uiso 0.491(7) 1 calc GR . P A 2 H15E H 0.049337 0.126763 0.763832 0.145 Uiso 0.491(7) 1 calc GR . P A 2 H15F H 0.024738 0.133352 0.692444 0.145 Uiso 0.491(7) 1 calc GR . P A 2 C16A C -0.1135(7) 0.2237(5) 0.6996(4) 0.082(3) Uani 0.491(7) 1 d D U P A 2 H16D H -0.089817 0.229804 0.661171 0.123 Uiso 0.491(7) 1 calc GR . P A 2 H16E H -0.126118 0.271975 0.717030 0.123 Uiso 0.491(7) 1 calc GR . P A 2 H16F H -0.183567 0.178845 0.690541 0.123 Uiso 0.491(7) 1 calc GR . P A 2 C17A C -0.0717(7) 0.2059(6) 0.8075(3) 0.100(3) Uani 0.491(7) 1 d D U P A 2 H17D H -0.147609 0.166798 0.796217 0.150 Uiso 0.491(7) 1 calc GR . P A 2 H17E H -0.075045 0.258032 0.823395 0.150 Uiso 0.491(7) 1 calc GR . P A 2 H17F H -0.022592 0.191076 0.839520 0.150 Uiso 0.491(7) 1 calc GR . P A 2 C30A C 0.6154(15) 0.5115(15) 0.6452(8) 0.036(4) Uani 0.449(9) 1 d . . P B 2 H30A H 0.564358 0.469933 0.661105 0.043 Uiso 0.449(9) 1 calc R . P B 2 C31A C 0.5327(9) 0.5386(5) 0.5963(3) 0.072(3) Uani 0.449(9) 1 d . . P B 2 H31D H 0.481231 0.556523 0.616781 0.107 Uiso 0.449(9) 1 calc GR . P B 2 H31E H 0.488985 0.493944 0.561744 0.107 Uiso 0.449(9) 1 calc GR . P B 2 H31F H 0.577154 0.581962 0.580485 0.107 Uiso 0.449(9) 1 calc GR . P B 2 C32A C 0.6758(8) 0.4683(6) 0.6091(5) 0.076(3) Uani 0.449(9) 1 d . U P B 2 H32D H 0.728016 0.505839 0.592146 0.114 Uiso 0.449(9) 1 calc GR . P B 2 H32E H 0.620359 0.427241 0.575068 0.114 Uiso 0.449(9) 1 calc GR . P B 2 H32F H 0.717942 0.443843 0.636885 0.114 Uiso 0.449(9) 1 calc GR . P B 2 C45A C 0.2880(10) 0.3531(7) 0.5905(5) 0.052(3) Uani 0.427(19) 1 d D U P C 2 H45A H 0.342067 0.375550 0.632367 0.062 Uiso 0.427(19) 1 calc R . P C 2 C46A C 0.2417(12) 0.2639(7) 0.5836(5) 0.063(3) Uani 0.427(19) 1 d D U P C 2 H46D H 0.206799 0.251470 0.617627 0.094 Uiso 0.427(19) 1 calc GR . P C 2 H46E H 0.303204 0.242094 0.584765 0.094 Uiso 0.427(19) 1 calc GR . P C 2 H46F H 0.185111 0.240729 0.543862 0.094 Uiso 0.427(19) 1 calc GR . P C 2 C47A C 0.3534(7) 0.3733(8) 0.5415(5) 0.061(3) Uani 0.427(19) 1 d D U P C 2 H47D H 0.305198 0.345353 0.500201 0.091 Uiso 0.427(19) 1 calc GR . P C 2 H47E H 0.420423 0.357073 0.549563 0.091 Uiso 0.427(19) 1 calc GR . P C 2 H47F H 0.376520 0.430377 0.543463 0.091 Uiso 0.427(19) 1 calc GR . P C 2 C68A C 0.3681(5) 1.0038(5) 0.4959(4) 0.0544(19) Uani 0.405(6) 1 d D U P D 2 H68D H 0.371477 1.036253 0.464345 0.082 Uiso 0.405(6) 1 calc GR . P D 2 H68E H 0.370635 0.951903 0.478574 0.082 Uiso 0.405(6) 1 calc GR . P D 2 H68F H 0.432475 1.029869 0.531920 0.082 Uiso 0.405(6) 1 calc GR . P D 2 C69A C 0.2276(7) 1.0653(4) 0.5244(3) 0.0456(17) Uani 0.405(6) 1 d D U P D 2 H69D H 0.272611 1.100334 0.564235 0.068 Uiso 0.405(6) 1 calc GR . P D 2 H69E H 0.147720 1.048540 0.524514 0.068 Uiso 0.405(6) 1 calc GR . P D 2 H69F H 0.238609 1.093568 0.490736 0.068 Uiso 0.405(6) 1 calc GR . P D 2 C70A C 0.1625(6) 0.9361(4) 0.4526(3) 0.0555(19) Uani 0.405(6) 1 d D U P D 2 H70D H 0.164639 0.962299 0.417230 0.083 Uiso 0.405(6) 1 calc GR . P D 2 H70E H 0.088817 0.926627 0.461808 0.083 Uiso 0.405(6) 1 calc GR . P D 2 H70F H 0.174989 0.885547 0.442335 0.083 Uiso 0.405(6) 1 calc GR . P D 2 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 Cu1 0.02665(16) 0.02242(15) 0.02997(16) 0.01111(11) 0.00903(12) 0.01278(12) K1 0.0396(3) 0.0495(3) 0.0651(4) 0.0397(3) 0.0255(2) 0.0285(2) Al1 0.0217(3) 0.0200(3) 0.0219(3) 0.0065(2) 0.0032(2) 0.0093(2) Al2 0.0206(3) 0.0209(3) 0.0200(2) 0.00777(19) 0.00568(19) 0.0104(2) O1 0.0202(6) 0.0211(6) 0.0249(6) 0.0084(5) 0.0037(5) 0.0065(5) O2 0.0203(6) 0.0217(6) 0.0184(6) 0.0068(5) 0.0070(5) 0.0104(5) N1 0.0240(8) 0.0263(8) 0.0249(8) 0.0122(6) 0.0072(6) 0.0123(6) N2 0.0248(8) 0.0235(8) 0.0266(8) 0.0037(6) 0.0003(6) 0.0091(6) N3 0.0190(7) 0.0244(7) 0.0228(7) 0.0102(6) 0.0068(6) 0.0117(6) N4 0.0247(8) 0.0321(8) 0.0187(7) 0.0078(6) 0.0038(6) 0.0149(7) C1 0.0219(9) 0.0259(9) 0.0245(9) 0.0091(7) 0.0034(7) 0.0098(7) C2 0.0258(9) 0.0259(9) 0.0245(9) 0.0104(7) 0.0059(7) 0.0110(7) C3 0.0262(10) 0.0378(11) 0.0322(10) 0.0177(9) 0.0111(8) 0.0162(8) C4 0.0301(11) 0.0419(12) 0.0342(11) 0.0196(9) 0.0079(8) 0.0204(9) C5 0.0341(11) 0.0383(11) 0.0344(11) 0.0224(9) 0.0098(9) 0.0168(9) C6 0.0284(10) 0.0299(10) 0.0283(10) 0.0138(8) 0.0082(8) 0.0116(8) C7 0.0282(10) 0.0361(11) 0.0348(11) 0.0193(9) 0.0105(8) 0.0116(8) C8 0.0260(10) 0.0284(10) 0.0397(11) 0.0141(9) 0.0073(8) 0.0082(8) C9 0.0367(13) 0.0307(11) 0.0627(16) 0.0240(11) 0.0062(11) 0.0019(10) C10 0.0369(13) 0.0307(12) 0.0729(19) 0.0169(12) -0.0054(13) -0.0043(10) C11 0.0336(12) 0.0280(11) 0.0515(14) 0.0076(10) -0.0094(10) 0.0004(9) C12 0.0276(10) 0.0203(9) 0.0353(11) 0.0057(8) 0.0019(8) 0.0083(8) C13 0.0212(9) 0.0205(9) 0.0334(10) 0.0061(7) 0.0043(7) 0.0041(7) C14 0.0472(16) 0.0439(16) 0.114(3) 0.0307(17) -0.0112(17) -0.0163(14) C15 0.063(4) 0.059(3) 0.103(4) 0.042(3) 0.000(3) -0.015(3) C16 0.071(4) 0.045(3) 0.100(4) 0.021(3) -0.014(3) -0.005(3) C17 0.037(3) 0.061(4) 0.133(7) 0.039(5) 0.007(5) -0.006(3) C18 0.0383(12) 0.0485(13) 0.0373(12) 0.0147(10) 0.0150(10) 0.0151(11) C19 0.0413(13) 0.0466(13) 0.0490(14) 0.0323(11) 0.0159(11) 0.0139(11) C20 0.0339(12) 0.0590(15) 0.0473(14) 0.0322(12) 0.0123(10) 0.0279(11) C21 0.0393(14) 0.097(3) 0.075(2) 0.0565(19) 0.0262(14) 0.0425(16) C22 0.0389(14) 0.076(2) 0.0505(16) 0.0275(14) 0.0008(12) 0.0252(14) C23 0.0574(17) 0.0632(18) 0.0658(18) 0.0326(15) 0.0182(14) 0.0431(15) C24 0.0238(9) 0.0277(9) 0.0270(9) 0.0139(7) 0.0073(7) 0.0142(8) C25 0.0288(10) 0.0325(10) 0.0289(10) 0.0137(8) 0.0080(8) 0.0109(8) C26 0.0304(11) 0.0357(11) 0.0407(12) 0.0141(9) 0.0066(9) 0.0071(9) C27 0.0293(11) 0.0449(13) 0.0504(14) 0.0251(11) 0.0164(10) 0.0108(10) C28 0.0359(12) 0.0494(13) 0.0415(12) 0.0252(10) 0.0218(10) 0.0224(10) C29 0.0316(10) 0.0359(11) 0.0307(10) 0.0165(9) 0.0126(8) 0.0194(9) C30 0.060(7) 0.036(5) 0.018(4) -0.002(3) 0.010(3) 0.011(3) C31 0.126(8) 0.088(5) 0.031(3) 0.008(3) 0.021(4) 0.005(5) C32 0.087(5) 0.058(4) 0.095(6) -0.022(4) -0.020(4) 0.045(4) C33 0.0392(12) 0.0356(11) 0.0304(11) 0.0041(9) 0.0115(9) 0.0043(9) C34 0.0565(17) 0.0445(14) 0.0494(15) 0.0007(12) 0.0185(13) 0.0172(12) C35 0.071(2) 0.0624(18) 0.0305(12) 0.0127(12) 0.0083(12) 0.0197(15) C36 0.0253(9) 0.0315(10) 0.0253(10) 0.0022(8) -0.0004(8) 0.0099(8) C37 0.0429(14) 0.0585(16) 0.0339(13) -0.0119(11) -0.0061(10) 0.0240(12) C38 0.0534(16) 0.0659(18) 0.0302(12) -0.0094(12) -0.0047(11) 0.0183(14) C39 0.0485(15) 0.0500(15) 0.0336(12) 0.0041(11) -0.0163(11) 0.0068(12) C40 0.0347(12) 0.0413(13) 0.0477(14) 0.0087(11) -0.0120(10) 0.0121(10) C41 0.0249(10) 0.0293(10) 0.0359(11) 0.0069(8) -0.0024(8) 0.0075(8) C42 0.0268(11) 0.0448(13) 0.0461(13) 0.0025(10) 0.0021(9) 0.0191(10) C43 0.0580(19) 0.0633(19) 0.078(2) 0.0163(17) 0.0317(17) 0.0277(16) C44 0.0373(13) 0.0403(13) 0.0708(19) 0.0030(12) 0.0001(12) 0.0193(11) C45 0.061(4) 0.059(5) 0.044(3) -0.011(3) 0.002(3) 0.039(4) C46 0.092(6) 0.064(5) 0.090(5) 0.008(4) 0.022(5) 0.049(5) C47 0.068(4) 0.086(6) 0.066(4) -0.013(4) 0.017(3) 0.037(4) C48 0.0208(8) 0.0214(8) 0.0170(8) 0.0077(6) 0.0044(6) 0.0085(7) C49 0.0193(8) 0.0208(8) 0.0218(8) 0.0069(7) 0.0057(6) 0.0093(7) C50 0.0272(9) 0.0311(10) 0.0281(9) 0.0153(8) 0.0131(8) 0.0152(8) C51 0.0358(11) 0.0343(10) 0.0274(10) 0.0162(8) 0.0119(8) 0.0195(9) C52 0.0294(10) 0.0354(10) 0.0279(10) 0.0150(8) 0.0081(8) 0.0209(8) C53 0.0207(8) 0.0272(9) 0.0213(8) 0.0068(7) 0.0043(7) 0.0114(7) C54 0.0193(8) 0.0337(10) 0.0232(9) 0.0087(7) 0.0038(7) 0.0124(8) C55 0.0179(8) 0.0262(9) 0.0234(9) 0.0049(7) 0.0041(7) 0.0082(7) C56 0.0211(9) 0.0338(10) 0.0284(10) 0.0034(8) 0.0065(7) 0.0130(8) C57 0.0264(10) 0.0372(11) 0.0245(10) -0.0007(8) 0.0067(8) 0.0117(8) C58 0.0283(10) 0.0369(11) 0.0188(9) 0.0022(8) 0.0040(7) 0.0135(8) C59 0.0214(9) 0.0259(9) 0.0219(9) 0.0062(7) 0.0049(7) 0.0091(7) C60 0.0183(8) 0.0231(8) 0.0199(8) 0.0051(6) 0.0071(7) 0.0077(7) C61 0.0318(11) 0.0541(14) 0.0299(11) -0.0068(10) 0.0068(9) 0.0196(10) C62 0.0437(15) 0.093(2) 0.0396(14) -0.0135(14) 0.0095(11) 0.0373(16) C63 0.0481(16) 0.0659(19) 0.0549(17) -0.0260(15) 0.0094(13) 0.0148(14) C64 0.070(2) 0.086(2) 0.0368(14) 0.0073(14) 0.0274(14) 0.0353(18) C65 0.0221(9) 0.0454(12) 0.0263(10) 0.0067(9) -0.0001(8) 0.0035(9) C66 0.0314(11) 0.0512(13) 0.0429(12) 0.0216(10) 0.0155(9) 0.0285(10) C67 0.0726(17) 0.0639(16) 0.0512(14) 0.0425(13) 0.0380(13) 0.0478(14) C68 0.089(4) 0.085(4) 0.043(3) 0.042(3) 0.039(3) 0.051(3) C69 0.050(3) 0.073(4) 0.058(3) 0.051(3) 0.021(2) 0.034(3) C70 0.047(3) 0.059(3) 0.068(3) 0.046(2) 0.012(2) 0.015(2) C71 0.0204(8) 0.0251(9) 0.0265(9) 0.0137(7) 0.0092(7) 0.0128(7) C72 0.0271(10) 0.0298(10) 0.0310(10) 0.0096(8) 0.0113(8) 0.0137(8) C73 0.0401(12) 0.0382(11) 0.0386(12) 0.0102(9) 0.0207(10) 0.0218(10) C74 0.0336(11) 0.0464(13) 0.0465(13) 0.0238(10) 0.0252(10) 0.0242(10) C75 0.0213(9) 0.0438(12) 0.0440(12) 0.0247(10) 0.0143(8) 0.0147(9) C76 0.0207(9) 0.0306(10) 0.0329(10) 0.0167(8) 0.0082(7) 0.0106(8) C77 0.0253(10) 0.0430(12) 0.0351(11) 0.0075(9) 0.0065(8) 0.0035(9) C78 0.067(2) 0.083(3) 0.077(3) -0.019(2) -0.034(2) 0.033(2) C79 0.135(4) 0.0497(18) 0.074(2) -0.0040(17) -0.008(2) 0.040(2) C80 0.0316(11) 0.0357(11) 0.0347(11) 0.0005(9) 0.0102(9) 0.0105(9) C81 0.0462(14) 0.0339(12) 0.0456(14) 0.0023(10) 0.0151(11) 0.0065(10) C82 0.0406(14) 0.0505(15) 0.0430(14) 0.0036(11) 0.0012(11) 0.0111(11) C83 0.0338(11) 0.0411(11) 0.0183(9) 0.0076(8) 0.0039(8) 0.0226(9) C84 0.0357(12) 0.0512(14) 0.0248(10) 0.0004(9) 0.0008(9) 0.0230(10) C85 0.0489(15) 0.076(2) 0.0283(12) -0.0020(12) -0.0092(11) 0.0320(15) C86 0.088(2) 0.081(2) 0.0237(12) 0.0154(13) -0.0017(13) 0.050(2) C87 0.089(2) 0.0604(17) 0.0280(12) 0.0214(12) 0.0100(13) 0.0373(17) C88 0.0587(15) 0.0466(13) 0.0256(11) 0.0153(9) 0.0108(10) 0.0273(12) C89 0.073(2) 0.0493(15) 0.0347(13) 0.0221(11) 0.0154(13) 0.0106(14) C90 0.074(2) 0.058(2) 0.090(3) 0.0280(19) 0.030(2) 0.0170(18) C91 0.103(3) 0.0510(17) 0.0471(16) 0.0143(13) 0.0364(18) 0.0245(18) C92 0.0365(13) 0.0549(15) 0.0300(11) -0.0041(10) 0.0038(9) 0.0062(11) C93 0.069(2) 0.057(2) 0.138(4) 0.037(2) 0.043(3) 0.0197(18) C94 0.0401(18) 0.100(3) 0.117(4) 0.022(3) 0.005(2) 0.006(2) C95 0.097(5) 0.106(5) 0.098(5) 0.022(4) 0.007(4) 0.045(4) C96 0.066(3) 0.077(3) 0.077(3) 0.023(3) 0.003(3) 0.037(3) C97 0.066(3) 0.081(3) 0.081(3) 0.020(3) 0.002(2) 0.034(2) C98 0.076(3) 0.083(3) 0.097(3) 0.018(3) 0.000(3) 0.031(3) C99 0.083(3) 0.087(3) 0.105(4) 0.020(3) -0.009(3) 0.029(3) C100 0.061(4) 0.086(4) 0.122(5) 0.052(4) -0.019(4) -0.006(4) C15A 0.065(4) 0.030(3) 0.164(8) -0.008(4) 0.020(5) -0.011(3) C16A 0.043(4) 0.057(4) 0.116(7) 0.019(5) 0.003(5) -0.017(3) C17A 0.054(4) 0.098(6) 0.106(6) -0.009(5) 0.037(4) -0.035(4) C30A 0.033(5) 0.038(7) 0.051(9) 0.017(5) 0.025(5) 0.020(5) C31A 0.103(7) 0.063(4) 0.033(3) 0.008(3) -0.016(4) 0.025(4) C32A 0.074(4) 0.071(4) 0.083(5) -0.015(3) 0.039(4) 0.025(3) C45A 0.055(5) 0.058(5) 0.040(4) -0.010(4) -0.003(3) 0.034(4) C46A 0.068(6) 0.063(6) 0.065(5) 0.007(4) 0.007(4) 0.043(5) C47A 0.056(4) 0.069(6) 0.057(5) -0.011(4) 0.011(3) 0.033(4) C68A 0.065(4) 0.070(4) 0.064(4) 0.054(4) 0.038(3) 0.043(4) C69A 0.068(5) 0.046(4) 0.049(4) 0.033(3) 0.032(3) 0.035(3) C70A 0.086(5) 0.059(4) 0.029(3) 0.026(3) 0.010(3) 0.031(4) 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' Al Al 0.2130 0.2455 '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' K K 0.3868 1.0657 '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 Al1 Cu1 K1 92.312(19) . . ? Al2 Cu1 K1 92.721(18) . . ? Al2 Cu1 Al1 174.88(2) . . ? Cu1 K1 C24 82.01(4) . . ? Cu1 K1 C25 87.34(4) . . ? Cu1 K1 C26 110.73(5) . . ? Cu1 K1 C27 131.04(4) . . ? Cu1 K1 C28 126.00(5) . . ? Cu1 K1 C29 100.83(4) . . ? Cu1 K1 C71 78.94(4) . . ? Cu1 K1 C72 81.26(4) . . ? Cu1 K1 C74 124.92(5) . . ? Cu1 K1 C75 123.76(4) . . ? Cu1 K1 C76 99.71(4) . . ? C24 K1 C25 26.03(6) . . ? C24 K1 C26 44.76(6) . . ? C24 K1 C27 51.97(6) . . ? C24 K1 C28 45.44(5) . . ? C24 K1 C71 160.09(5) . . ? C24 K1 C72 144.61(6) . . ? C24 K1 C74 140.92(6) . . ? C24 K1 C75 154.22(6) . . ? C25 K1 C26 25.12(6) . . ? C25 K1 C27 44.14(6) . . ? C25 K1 C28 52.25(6) . . ? C25 K1 C71 156.02(6) . . ? C25 K1 C72 167.27(6) . . ? C25 K1 C74 147.36(6) . . ? C26 K1 C27 24.52(6) . . ? C26 K1 C72 167.50(6) . . ? C27 K1 C72 145.83(6) . . ? C28 K1 C26 43.64(7) . . ? C28 K1 C27 24.52(7) . . ? C28 K1 C72 132.08(6) . . ? C28 K1 C74 98.55(6) . . ? C29 K1 C24 26.39(5) . . ? C29 K1 C25 45.99(6) . . ? C29 K1 C26 52.23(6) . . ? C29 K1 C27 44.57(6) . . ? C29 K1 C28 25.85(6) . . ? C29 K1 C71 156.03(6) . . ? C29 K1 C72 130.83(6) . . ? C29 K1 C74 114.55(6) . . ? C29 K1 C75 131.75(6) . . ? C29 K1 C76 157.71(6) . . ? C71 K1 C26 150.44(6) . . ? C71 K1 C27 147.94(6) . . ? C71 K1 C28 150.25(6) . . ? C71 K1 C72 25.20(5) . . ? C71 K1 C74 51.75(5) . . ? C74 K1 C26 124.21(6) . . ? C74 K1 C27 103.22(6) . . ? C74 K1 C72 43.66(5) . . ? C75 K1 C25 141.23(6) . . ? C75 K1 C26 116.54(6) . . ? C75 K1 C27 103.40(6) . . ? C75 K1 C28 109.21(6) . . ? C75 K1 C71 45.07(5) . . ? C75 K1 C72 51.42(6) . . ? C75 K1 C74 24.80(7) . . ? C76 K1 C24 170.10(6) . . ? C76 K1 C25 144.07(6) . . ? C76 K1 C26 126.47(6) . . ? C76 K1 C27 122.82(6) . . ? C76 K1 C28 134.25(6) . . ? C76 K1 C71 25.97(5) . . ? C76 K1 C72 44.95(5) . . ? C76 K1 C74 44.88(6) . . ? C76 K1 C75 25.96(6) . . ? Cu1 Al1 K1 50.443(14) . . ? O1 Al1 Cu1 128.27(5) . . ? O1 Al1 K1 141.45(4) . . ? N1 Al1 Cu1 119.57(6) . . ? N1 Al1 K1 74.44(5) . . ? N1 Al1 O1 79.30(6) . . ? N2 Al1 Cu1 111.79(6) . . ? N2 Al1 K1 139.07(6) . . ? N2 Al1 O1 79.46(7) . . ? N2 Al1 N1 126.95(8) . . ? Cu1 Al2 K1 50.191(14) . . ? O2 Al2 Cu1 135.01(4) . . ? O2 Al2 K1 148.81(4) . . ? N3 Al2 Cu1 116.86(5) . . ? N3 Al2 K1 75.35(5) . . ? N3 Al2 O2 77.97(6) . . ? N4 Al2 Cu1 112.78(6) . . ? N4 Al2 K1 131.19(5) . . ? N4 Al2 O2 78.60(6) . . ? N4 Al2 N3 127.75(8) . . ? C1 O1 Al1 114.62(11) . . ? C1 O1 C13 110.97(15) . . ? C13 O1 Al1 114.34(12) . . ? C48 O2 Al2 114.22(11) . . ? C48 O2 C60 111.30(14) . . ? C60 O2 Al2 113.97(11) . . ? C2 N1 Al1 117.03(13) . . ? C2 N1 C24 114.37(16) . . ? C24 N1 Al1 123.02(12) . . ? C12 N2 Al1 117.65(14) . . ? C12 N2 C36 115.48(17) . . ? C36 N2 Al1 126.55(15) . . ? C49 N3 Al2 119.41(12) . . ? C49 N3 C71 115.00(15) . . ? C71 N3 Al2 123.04(12) . . ? C59 N4 Al2 119.07(13) . . ? C59 N4 C83 115.06(16) . . ? C83 N4 Al2 124.66(13) . . ? C2 C1 O1 113.22(17) . . ? C6 C1 O1 120.36(18) . . ? C6 C1 C2 126.30(19) . . ? N1 C2 C3 128.38(19) . . ? C1 C2 N1 115.72(17) . . ? C1 C2 C3 115.89(18) . . ? C4 C3 C2 120.9(2) . . ? C3 C4 C5 119.7(2) . . ? C3 C4 C20 121.3(2) . . ? C5 C4 C20 119.03(19) . . ? C6 C5 C4 121.29(19) . . ? C1 C6 C5 115.76(19) . . ? C1 C6 C7 117.08(18) . . ? C5 C6 C7 127.15(19) . . ? C8 C7 C6 106.32(17) . . ? C8 C7 C18 108.36(19) . . ? C18 C7 C6 109.94(19) . . ? C19 C7 C6 111.14(19) . . ? C19 C7 C8 111.7(2) . . ? C19 C7 C18 109.3(2) . . ? C9 C8 C7 126.1(2) . . ? C13 C8 C7 117.74(19) . . ? C13 C8 C9 116.2(2) . . ? C10 C9 C8 120.5(2) . . ? C9 C10 C11 120.4(2) . . ? C9 C10 C14 120.7(3) . . ? C11 C10 C14 118.8(3) . . ? C10 C11 C12 120.6(2) . . ? N2 C12 C11 129.4(2) . . ? N2 C12 C13 115.62(18) . . ? C13 C12 C11 115.0(2) . . ? C8 C13 O1 120.21(19) . . ? C8 C13 C12 126.67(19) . . ? C12 C13 O1 112.80(18) . . ? C10 C14 C16 104.1(4) . . ? C10 C14 C17A 108.0(4) . . ? C15 C14 C10 112.9(4) . . ? C15 C14 C16 101.5(4) . . ? C17 C14 C10 111.5(4) . . ? C17 C14 C15 118.5(5) . . ? C17 C14 C16 106.4(4) . . ? C15A C14 C10 110.8(4) . . ? C15A C14 C16A 115.0(5) . . ? C15A C14 C17A 107.2(5) . . ? C16A C14 C10 112.7(4) . . ? C16A C14 C17A 102.4(4) . . ? C4 C20 C23 109.5(2) . . ? C21 C20 C4 112.4(2) . . ? C21 C20 C23 108.1(3) . . ? C22 C20 C4 108.9(2) . . ? C22 C20 C21 108.6(3) . . ? C22 C20 C23 109.3(2) . . ? N1 C24 K1 114.79(12) . . ? C25 C24 K1 79.00(12) . . ? C25 C24 N1 120.17(18) . . ? C25 C24 C29 119.45(19) . . ? C29 C24 K1 75.97(11) . . ? C29 C24 N1 120.38(19) . . ? C24 C25 K1 74.97(11) . . ? C24 C25 C33 122.76(19) . . ? C26 C25 K1 81.04(13) . . ? C26 C25 C24 119.3(2) . . ? C26 C25 C33 117.9(2) . . ? C33 C25 K1 113.42(15) . . ? C25 C26 K1 73.84(13) . . ? C27 C26 K1 78.86(15) . . ? C27 C26 C25 121.0(2) . . ? C26 C27 K1 76.62(14) . . ? C28 C27 K1 73.39(14) . . ? C28 C27 C26 119.8(2) . . ? C27 C28 K1 82.09(15) . . ? C27 C28 C29 121.4(2) . . ? C29 C28 K1 73.77(13) . . ? C24 C29 K1 77.63(11) . . ? C24 C29 C30 119.8(7) . . ? C24 C29 C30A 123.0(8) . . ? C28 C29 K1 80.38(13) . . ? C28 C29 C24 118.9(2) . . ? C28 C29 C30 121.3(7) . . ? C28 C29 C30A 118.1(8) . . ? C30 C29 K1 113.7(6) . . ? C30A C29 K1 110.2(7) . . ? C31 C30 C29 107.9(13) . . ? C32 C30 C29 106.2(9) . . ? C32 C30 C31 114.4(11) . . ? C25 C33 C34 111.2(2) . . ? C25 C33 C35 111.2(2) . . ? C34 C33 C35 110.7(2) . . ? C37 C36 N2 119.3(2) . . ? C41 C36 N2 120.86(19) . . ? C41 C36 C37 119.8(2) . . ? C36 C37 C45 119.7(3) . . ? C36 C37 C45A 123.5(4) . . ? C38 C37 C36 119.2(3) . . ? C38 C37 C45 119.8(3) . . ? C38 C37 C45A 115.6(4) . . ? C39 C38 C37 120.9(3) . . ? C40 C39 C38 119.7(2) . . ? C39 C40 C41 121.9(3) . . ? C36 C41 C42 122.0(2) . . ? C40 C41 C36 118.5(2) . . ? C40 C41 C42 119.5(2) . . ? C41 C42 C43 111.4(2) . . ? C41 C42 C44 112.2(2) . . ? C43 C42 C44 110.4(2) . . ? C46 C45 C37 113.0(6) . . ? C47 C45 C37 108.6(5) . . ? C47 C45 C46 109.8(5) . . ? C49 C48 O2 113.13(16) . . ? C53 C48 O2 120.92(16) . . ? C53 C48 C49 125.79(17) . . ? N3 C49 C48 115.04(16) . . ? N3 C49 C50 128.87(17) . . ? C48 C49 C50 116.08(17) . . ? C49 C50 C51 120.81(18) . . ? C50 C51 C67 119.3(2) . . ? C52 C51 C50 119.81(19) . . ? C52 C51 C67 120.89(19) . . ? C51 C52 C53 120.97(18) . . ? C48 C53 C52 116.29(18) . . ? C48 C53 C54 117.85(17) . . ? C52 C53 C54 125.85(17) . . ? C53 C54 C55 106.88(15) . . ? C53 C54 C65 108.32(17) . . ? C55 C54 C65 110.25(17) . . ? C66 C54 C53 110.61(17) . . ? C66 C54 C55 110.93(17) . . ? C66 C54 C65 109.78(18) . . ? C56 C55 C54 125.86(18) . . ? C60 C55 C54 118.14(17) . . ? C60 C55 C56 115.93(18) . . ? C57 C56 C55 120.72(19) . . ? C56 C57 C61 121.4(2) . . ? C58 C57 C56 120.11(18) . . ? C58 C57 C61 118.35(19) . . ? C57 C58 C59 121.14(18) . . ? N4 C59 C58 129.06(18) . . ? N4 C59 C60 115.72(17) . . ? C60 C59 C58 115.19(18) . . ? C55 C60 O2 120.51(16) . . ? C55 C60 C59 126.38(17) . . ? C59 C60 O2 112.57(16) . . ? C62 C61 C57 112.3(2) . . ? C62 C61 C63 109.5(3) . . ? C62 C61 C64 107.1(3) . . ? C63 C61 C57 108.3(2) . . ? C63 C61 C64 109.5(3) . . ? C64 C61 C57 110.1(2) . . ? C51 C67 C70 104.7(2) . . ? C51 C67 C70A 101.7(3) . . ? C68 C67 C51 111.6(3) . . ? C68 C67 C70 102.6(3) . . ? C69 C67 C51 115.8(3) . . ? C69 C67 C68 116.3(3) . . ? C69 C67 C70 103.7(3) . . ? C68A C67 C51 117.3(3) . . ? C68A C67 C69A 117.3(4) . . ? C68A C67 C70A 104.5(4) . . ? C69A C67 C51 111.6(3) . . ? C69A C67 C70A 101.2(4) . . ? N3 C71 K1 114.04(11) . . ? C72 C71 K1 81.93(12) . . ? C72 C71 N3 120.04(17) . . ? C76 C71 K1 74.43(11) . . ? C76 C71 N3 119.78(18) . . ? C76 C71 C72 120.18(18) . . ? C71 C72 K1 72.87(11) . . ? C71 C72 C80 122.51(18) . . ? C73 C72 K1 78.20(14) . . ? C73 C72 C71 118.8(2) . . ? C73 C72 C80 118.7(2) . . ? C80 C72 K1 120.56(14) . . ? C72 C73 K1 77.17(13) . . ? C74 C73 K1 75.56(14) . . ? C74 C73 C72 121.1(2) . . ? C73 C74 K1 80.03(14) . . ? C75 C74 K1 73.53(13) . . ? C75 C74 C73 119.8(2) . . ? C74 C75 K1 81.67(14) . . ? C74 C75 C76 121.7(2) . . ? C76 C75 K1 75.53(12) . . ? C71 C76 K1 79.60(11) . . ? C71 C76 C77 121.14(18) . . ? C75 C76 K1 78.50(13) . . ? C75 C76 C71 118.5(2) . . ? C75 C76 C77 120.4(2) . . ? C77 C76 K1 112.42(14) . . ? C76 C77 C79 111.6(2) . . ? C78 C77 C76 113.0(2) . . ? C78 C77 C79 110.8(3) . . ? C72 C80 C82 110.4(2) . . ? C81 C80 C72 111.5(2) . . ? C81 C80 C82 111.1(2) . . ? C84 C83 N4 119.6(2) . . ? C88 C83 N4 119.8(2) . . ? C88 C83 C84 120.6(2) . . ? C83 C84 C92 121.7(2) . . ? C85 C84 C83 117.6(3) . . ? C85 C84 C92 120.8(3) . . ? C86 C85 C84 122.0(3) . . ? C87 C86 C85 119.9(2) . . ? C86 C87 C88 121.5(3) . . ? C83 C88 C87 118.4(3) . . ? C83 C88 C89 123.2(2) . . ? C87 C88 C89 118.3(3) . . ? C88 C89 C90 112.0(3) . . ? C88 C89 C91 111.6(3) . . ? C90 C89 C91 110.2(3) . . ? C84 C92 C94 113.0(3) . . ? C93 C92 C84 112.9(3) . . ? C93 C92 C94 108.9(3) . . ? C97 C96 C95 115.6(6) . . ? C98 C97 C96 123.3(6) . . ? C97 C98 C99 119.9(6) . . ? C98 C99 C100 115.8(6) . . ? C29 C30A C31A 112.7(14) . . ? C29 C30A C32A 120.1(12) . . ? C32A C30A C31A 107.7(12) . . ? C30A C31A K1 91.5(8) . . ? C37 C45A C46A 106.0(7) . . ? C37 C45A C47A 117.0(7) . . ? C46A C45A C47A 109.9(6) . . ? 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 Cu1 K1 3.0669(6) . ? Cu1 Al1 2.4075(6) . ? Cu1 Al2 2.4076(6) . ? K1 C24 3.1107(19) . ? K1 C25 3.162(2) . ? K1 C26 3.251(2) . ? K1 C27 3.279(3) . ? K1 C28 3.173(2) . ? K1 C29 3.090(2) . ? K1 C71 3.1688(18) . ? K1 C72 3.283(2) . ? K1 C74 3.241(2) . ? K1 C75 3.141(2) . ? K1 C76 3.103(2) . ? Al1 O1 2.0426(15) . ? Al1 N1 1.9435(17) . ? Al1 N2 1.9262(18) . ? Al2 O2 2.0835(14) . ? Al2 N3 1.9311(17) . ? Al2 N4 1.9211(17) . ? O1 C1 1.401(2) . ? O1 C13 1.409(2) . ? O2 C48 1.406(2) . ? O2 C60 1.408(2) . ? N1 C2 1.393(2) . ? N1 C24 1.426(3) . ? N2 C12 1.388(3) . ? N2 C36 1.435(3) . ? N3 C49 1.386(2) . ? N3 C71 1.423(2) . ? N4 C59 1.379(3) . ? N4 C83 1.437(2) . ? C1 C2 1.387(3) . ? C1 C6 1.380(3) . ? C2 C3 1.404(3) . ? C3 C4 1.398(3) . ? C4 C5 1.404(3) . ? C4 C20 1.539(3) . ? C5 C6 1.400(3) . ? C6 C7 1.540(3) . ? C7 C8 1.535(3) . ? C7 C18 1.539(3) . ? C7 C19 1.535(3) . ? C8 C9 1.399(3) . ? C8 C13 1.367(3) . ? C9 C10 1.390(4) . ? C10 C11 1.402(4) . ? C10 C14 1.540(4) . ? C11 C12 1.406(3) . ? C12 C13 1.391(3) . ? C14 C15 1.506(5) . ? C14 C16 1.650(6) . ? C14 C17 1.466(6) . ? C14 C15A 1.450(5) . ? C14 C16A 1.531(6) . ? C14 C17A 1.630(6) . ? C20 C21 1.532(4) . ? C20 C22 1.526(4) . ? C20 C23 1.544(4) . ? C24 C25 1.413(3) . ? C24 C29 1.416(3) . ? C25 C26 1.397(3) . ? C25 C33 1.523(3) . ? C26 C27 1.387(4) . ? C27 C28 1.374(4) . ? C28 C29 1.403(3) . ? C29 C30 1.566(17) . ? C29 C30A 1.43(2) . ? C30 C31 1.520(16) . ? C30 C32 1.504(19) . ? C33 C34 1.528(4) . ? C33 C35 1.533(4) . ? C36 C37 1.406(3) . ? C36 C41 1.406(3) . ? C37 C38 1.404(4) . ? C37 C45 1.585(9) . ? C37 C45A 1.475(10) . ? C38 C39 1.373(5) . ? C39 C40 1.372(4) . ? C40 C41 1.400(3) . ? C41 C42 1.517(3) . ? C42 C43 1.525(4) . ? C42 C44 1.539(4) . ? C45 C46 1.535(6) . ? C45 C47 1.522(6) . ? C48 C49 1.389(3) . ? C48 C53 1.369(3) . ? C49 C50 1.397(3) . ? C50 C51 1.397(3) . ? C51 C52 1.395(3) . ? C51 C67 1.538(3) . ? C52 C53 1.399(3) . ? C53 C54 1.535(3) . ? C54 C55 1.535(3) . ? C54 C65 1.538(3) . ? C54 C66 1.522(3) . ? C55 C56 1.406(3) . ? C55 C60 1.370(3) . ? C56 C57 1.400(3) . ? C57 C58 1.396(3) . ? C57 C61 1.545(3) . ? C58 C59 1.401(3) . ? C59 C60 1.399(3) . ? C61 C62 1.521(4) . ? C61 C63 1.523(4) . ? C61 C64 1.542(5) . ? C67 C68 1.494(4) . ? C67 C69 1.471(4) . ? C67 C70 1.666(5) . ? C67 C68A 1.451(5) . ? C67 C69A 1.502(5) . ? C67 C70A 1.682(5) . ? C71 C72 1.412(3) . ? C71 C76 1.411(3) . ? C72 C73 1.403(3) . ? C72 C80 1.525(3) . ? C73 C74 1.383(4) . ? C74 C75 1.374(4) . ? C75 C76 1.403(3) . ? C76 C77 1.518(3) . ? C77 C78 1.507(4) . ? C77 C79 1.520(5) . ? C80 C81 1.525(4) . ? C80 C82 1.533(4) . ? C83 C84 1.408(3) . ? C83 C88 1.403(4) . ? C84 C85 1.399(3) . ? C84 C92 1.515(4) . ? C85 C86 1.376(5) . ? C86 C87 1.352(5) . ? C87 C88 1.405(3) . ? C88 C89 1.518(4) . ? C89 C90 1.534(5) . ? C89 C91 1.536(5) . ? C92 C93 1.499(5) . ? C92 C94 1.528(5) . ? C95 C96 1.496(7) . ? C96 C97 1.472(6) . ? C97 C98 1.456(6) . ? C98 C99 1.457(7) . ? C99 C100 1.511(7) . ? C30A C31A 1.601(19) . ? C30A C32A 1.520(17) . ? C45A C46A 1.520(7) . ? C45A C47A 1.533(7) . ? loop_ _publcif_info_exptl_table_extra_item sin_theta_over_lambda_max loop_ _publcif_info_exptl_table_header_item ?