#------------------------------------------------------------------------------ #$Date: 2024-08-05 20:55:42 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293736 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571984.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_1571984 loop_ _publ_author_name 'Liu, Qian' 'Zhai, Xiao-Yi' 'Jian, Rui-Jun' 'Zhao, Liang' _publ_section_title ; Divergent catalytic behaviors of assembled organogold(i) clusters derived from enyne cyclization. ; _journal_issue 29 _journal_name_full 'Chemical science' _journal_page_first 11311 _journal_page_last 11320 _journal_paper_doi 10.1039/d4sc01618a _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C276 H216 Au28 P8' _chemical_formula_sum 'C276 H216 Au28 P8' _chemical_formula_weight 9295.30 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-05-18 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-02-06 deposited with the CCDC. 2024-06-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 114.081(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 47.3293(7) _cell_length_b 20.0353(5) _cell_length_c 41.2327(6) _cell_measurement_reflns_used 34889 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 75.5030 _cell_measurement_theta_min 3.6760 _cell_volume 35696.4(13) _computing_cell_refinement 'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4273 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -67.00 32.00 0.60 6.06 -- -40.76 38.00 0.00 165 2 \w -110.00 -14.00 0.60 6.06 -- -40.76 -38.00-180.00 160 3 \w -114.00 -60.00 0.60 6.06 -- -40.76-151.00 2.00 90 4 \w -31.00 13.40 0.60 6.06 -- 40.76 -57.00 60.00 74 5 \w 32.00 89.00 0.60 6.06 -- 40.76-125.00 60.00 95 6 \w 36.00 97.20 0.60 6.06 -- 40.76-125.00-150.00 102 7 \w 105.00 171.60 0.60 24.25 -- 111.38 77.00 120.00 111 8 \w 52.00 79.00 0.60 24.25 -- 111.38 -95.00 -90.00 45 9 \w 103.00 175.60 0.60 24.25 -- 111.38 77.00 -30.00 121 10 \w 46.00 137.20 0.60 24.25 -- 111.38 -45.00 30.00 152 11 \w 44.00 111.80 0.60 24.25 -- 111.38-125.00 0.00 113 12 \w 56.00 83.00 0.60 24.25 -- 111.38 -95.00 0.00 45 13 \w 38.00 138.20 0.60 24.25 -- 111.38 -45.00 150.00 167 14 \w 78.00 105.00 0.60 24.25 -- 111.38 -95.00-180.00 45 15 \w 28.00 105.40 0.60 24.25 -- 111.38 -95.00 30.00 129 16 \w 86.00 174.20 0.60 24.25 -- 111.38 45.00 90.00 147 17 \w 104.00 176.00 0.60 24.25 -- 111.38 77.00-180.00 120 18 \w 55.00 105.40 0.60 24.25 -- 111.38 -95.00 90.00 84 19 \w 86.00 122.00 0.60 24.25 -- 111.38 30.00 -90.00 60 20 \w 81.00 105.60 0.60 24.25 -- 111.38 -95.00-150.00 41 21 \w 62.00 96.80 0.60 24.25 -- 111.38 -95.00 150.00 58 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0322052000 _diffrn_orient_matrix_UB_12 -0.0330864000 _diffrn_orient_matrix_UB_13 0.0143856000 _diffrn_orient_matrix_UB_21 0.0149668000 _diffrn_orient_matrix_UB_22 0.0684555000 _diffrn_orient_matrix_UB_23 0.0005495000 _diffrn_orient_matrix_UB_31 0.0032797000 _diffrn_orient_matrix_UB_32 0.0112541000 _diffrn_orient_matrix_UB_33 0.0383351000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0526 _diffrn_reflns_av_unetI/netI 0.0449 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_h_min -58 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 121541 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.559 _diffrn_reflns_theta_min 3.567 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 21.618 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.53497 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear dark red' _exptl_crystal_density_diffrn 1.730 _exptl_crystal_description block _exptl_crystal_F_000 16816 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.480 _refine_diff_density_min -2.963 _refine_diff_density_rms 0.197 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1339 _refine_ls_number_reflns 36215 _refine_ls_number_restraints 337 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0753 _refine_ls_R_factor_gt 0.0591 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+264.0749P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1678 _refine_ls_wR_factor_ref 0.1809 _reflns_Friedel_coverage 0.000 _reflns_number_gt 25596 _reflns_number_total 36215 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01618a2.cif _cod_data_source_block au28 _cod_depositor_comments 'Adding full bibliography for 1571982--1571985.cif.' _cod_database_code 1571984 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C H P Au' _chemical_oxdiff_usercomment 'Colorless Plate Crystals' _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. ; _reflns_odcompleteness_completeness 90.77 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 68.13 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C26-C11 1.4 with sigma of 0.02 C36-C029 1.4 with sigma of 0.02 C159-C36 1.4 with sigma of 0.02 C11-C55 1.4 with sigma of 0.02 C029-C26 1.4 with sigma of 0.02 C55-C159 1.4 with sigma of 0.02 3. Rigid bond restraints C30, C037 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints Uanis(C26) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C029) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C3) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C33) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Rigid body (RIGU) restrains C55, C159, C36, C029, C26, C11 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C48, C25, C12, C19, C03A, C02H with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C21, C20, C030, C02Y, C9, C16 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C029, C26, C11, C55, C159, C36 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C02Q, C7, C02T, C5, C02A, C22 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C2, C53, C44, C45, C3, C32 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C23, C14, C158, C37, C02J, C038 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6.a Aromatic/amide H refined with riding coordinates: C00M(H00M), C00U(H00U), C00W(H00W), C01B(H01d), C01D(H01e), C01E(H01f), C01F(H01g), C01G(H01h), C01L(H01L), C01P(H01P), C01U(H01U), C01Y(H01Y), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C02B(H02B), C02C(H02C), C29(H29), C4(H4), C27(H27), C02U(H02U), C02E(H02E), C02F(H02F), C02G(H02G), C02K(H02K), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02W(H02W), C9(H9), C16(H16), C21(H21), C20(H20), C030(H030), C033(H033), C034(H034), C035(H035), C036(H036), C18(H18), C6(H6), C33(H33), C10(H10), C30(H30), C039(H039), C03D(H03D), C03E(H03E), C03F(H03F), C13(H13), C15(H15), C17(H17), C24(H24), C31(H31), C143(H143), C75(H75), C8(H8), C131(H131), C5(H5), C7(H7), C22(H22), C2(H2), C32(H32), C3(H3), C45(H45), C44(H44), C25(H25), C12(H12), C19(H19), C03A(H03g), C48(H48), C35(H35), C34(H34), C28(H28), C158(H158), C37(H37), C038(H038), C23(H23), C14(H14), C159(H159), C36(H36), C029(H029), C11(H11), C55(H55) 6.b Fitted hexagon refined as free rotating group: C02C(C29,C4,C27,C02U,C01M), C02Y(C9,C16,C21,C20,C030), C037(C18,C6,C33,C10, C30), C53(C2,C32,C3,C45,C44), C25(C12,C19,C03A,C02H,C48), C158(C37,C02J,C038, C23,C14) 6.c Idealised Me refined as rotating group: C00T(H00a,H00b,H00c), C011(H01a,H01b,H01c), C02I(H02a,H02d,H02h), C02L(H02i, H02j,H02l), C032(H03a,H03b,H03c), C1(H1a,H1b,H1c) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL au28_a.res in C2/c au28.res created by SHELXL-2018/3 at 11:26:05 on 08-May-2023 REM Old TITL Au28 in C2/c REM SHELXT solution in C2/c: R1 0.276, Rweak 0.004, Alpha 0.031 REM 0.448 for 1064 systematic absences, Orientation as input REM Formula found by SHELXT: C215 P8 Au28 CELL 1.54184 47.3293 20.0353 41.2327 90 114.081 90 ZERR 4 0.0007 0.0005 0.0006 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Au P UNIT 1104 864 112 32 DFIX 1.4 C26 C11 DFIX 1.4 C36 C029 DFIX 1.4 C159 C36 DFIX 1.4 C11 C55 DFIX 1.4 C029 C26 DFIX 1.4 C55 C159 RIGU C55 C159 C36 C029 C26 C11 RIGU C48 C25 C12 C19 C03A C02H RIGU C21 C20 C030 C02Y C9 C16 RIGU C029 C26 C11 C55 C159 C36 RIGU C02Q C7 C02T C5 C02A C22 RIGU C2 C53 C44 C45 C3 C32 RIGU C23 C14 C158 C37 C02J C038 ISOR 0.01 0.02 C26 C11 C55 C159 C36 C029 ISOR 0.01 0.02 C3 C32 C2 C53 C44 C45 ISOR 0.01 0.02 C33 C6 C35 C039 C02W C02K ISOR 0.01 0.02 C37 DELU C30 C037 L.S. 4 0 0 PLAN 137 CONF BOND list 4 MORE -1 fmap 2 53 BOND $H ACTA ABIN REM REM REM WGHT 0.092500 264.074890 FVAR 0.02278 AU01 3 0.529738 0.697591 0.744904 11.00000 0.02951 0.09045 = 0.03887 -0.00471 0.01310 -0.00360 AU02 3 0.579309 0.709096 0.806951 11.00000 0.03270 0.09980 = 0.03870 0.00057 0.01101 0.00091 AU03 3 0.516095 0.685532 0.675445 11.00000 0.03416 0.09882 = 0.03968 -0.00449 0.01418 -0.00581 AU04 3 0.560004 0.798526 0.709142 11.00000 0.03531 0.10363 = 0.04100 -0.00098 0.01280 -0.01063 AU05 3 0.610744 0.801253 0.772209 11.00000 0.03475 0.10262 = 0.04549 -0.00029 0.01207 -0.01022 AU06 3 0.585414 0.596468 0.762679 11.00000 0.03210 0.10434 = 0.04888 -0.00198 0.01775 0.00252 AU07 3 0.572189 0.591603 0.692233 11.00000 0.03564 0.10660 = 0.05118 -0.00709 0.02107 0.00185 AU08 3 0.642381 0.656420 0.789006 11.00000 0.03166 0.12150 = 0.04805 -0.00120 0.01583 -0.00107 AU09 3 0.583022 0.737040 0.665774 11.00000 0.03814 0.12398 = 0.04533 -0.00492 0.01802 -0.01490 AU0A 3 0.637821 0.696916 0.721934 11.00000 0.03652 0.13519 = 0.04992 -0.00995 0.02019 -0.01252 AU0B 3 0.522300 0.668949 0.613939 11.00000 0.05877 0.12678 = 0.05115 -0.01950 0.02776 -0.01554 AU0C 3 0.637590 0.723666 0.856788 11.00000 0.03798 0.12924 = 0.05176 0.00082 0.00652 -0.00703 AU0D 3 0.621315 0.837273 0.713993 11.00000 0.05418 0.12800 = 0.06098 0.00041 0.02531 -0.02955 AU0E 3 0.632179 0.557016 0.734532 11.00000 0.04293 0.12985 = 0.07983 -0.01100 0.02487 0.01628 P00F 4 0.516088 0.597064 0.569493 11.00000 0.06547 0.12437 = 0.04780 -0.02038 0.02990 -0.01864 P00G 4 0.670183 0.796994 0.895803 11.00000 0.04643 0.14961 = 0.05319 -0.00980 0.00478 -0.01531 P00H 4 0.669610 0.479071 0.745520 11.00000 0.06112 0.15916 = 0.09011 0.03089 0.04427 0.04844 P00I 4 0.643196 0.914440 0.691514 11.00000 0.05682 0.17894 = 0.09389 0.04469 0.02213 -0.02738 C00K 1 0.548354 0.786600 0.776557 11.00000 0.02510 0.10213 = 0.04535 -0.01986 0.01100 -0.01069 C00L 1 0.561944 0.830219 0.759927 11.00000 0.03398 0.07848 = 0.03672 0.00261 0.01119 -0.00227 C00M 1 0.531823 0.815403 0.795328 11.00000 0.04161 0.07892 = 0.04483 -0.00618 0.01234 0.00564 AFIX 43 H00M 2 0.522885 0.786902 0.806281 11.00000 -1.20000 AFIX 0 C00N 1 0.610605 0.632818 0.837644 11.00000 0.03644 0.07695 = 0.04589 0.01299 0.01228 0.00481 C00O 1 0.517620 0.605492 0.712330 11.00000 0.03267 0.07669 = 0.03671 -0.00246 0.01641 -0.00964 C00P 1 0.482589 0.512234 0.700282 11.00000 0.04204 0.10284 = 0.05215 -0.01353 0.02267 -0.01148 C00Q 1 0.668070 0.732368 0.774614 11.00000 0.03951 0.10222 = 0.04744 -0.00875 0.01084 -0.01238 C00R 1 0.657304 0.790271 0.784899 11.00000 0.04212 0.12510 = 0.04195 -0.00357 0.00814 -0.02669 C00S 1 0.515145 0.760171 0.638540 11.00000 0.03046 0.12440 = 0.03637 -0.01206 0.00286 -0.00371 C00T 1 0.450359 0.485291 0.689608 11.00000 0.04437 0.09395 = 0.07738 -0.01554 0.02481 -0.00981 AFIX 137 H00A 2 0.449028 0.462345 0.709377 11.00000 -1.50000 H00B 2 0.445671 0.454833 0.670124 11.00000 -1.50000 H00C 2 0.435813 0.521505 0.682514 11.00000 -1.50000 AFIX 0 C00U 1 0.678635 0.839513 0.803889 11.00000 0.04379 0.10186 = 0.06206 0.00164 0.01435 -0.00761 AFIX 43 H00U 2 0.671739 0.878774 0.810281 11.00000 -1.20000 AFIX 0 C00V 1 0.599777 0.602003 0.664322 11.00000 0.04619 0.12352 = 0.04316 -0.00778 0.02618 -0.00513 C00W 1 0.486866 0.578024 0.702013 11.00000 0.03649 0.09756 = 0.05826 -0.01127 0.01643 -0.01004 AFIX 43 H00W 2 0.470025 0.606485 0.696572 11.00000 -1.20000 AFIX 0 C00X 1 0.486885 0.792776 0.613875 11.00000 0.03581 0.11484 = 0.05049 0.00449 0.00900 -0.00691 C00Y 1 0.558755 0.901038 0.761893 11.00000 0.04720 0.07323 = 0.06880 -0.00586 0.02174 0.00138 C00Z 1 0.538165 0.493654 0.720567 11.00000 0.04699 0.08787 = 0.06858 -0.01944 0.02922 -0.00260 C010 1 0.528477 0.881881 0.798022 11.00000 0.03889 0.09589 = 0.04744 0.00267 0.01110 0.00035 C011 1 0.511188 0.911239 0.817831 11.00000 0.05414 0.10875 = 0.07531 -0.01783 0.02280 0.01433 AFIX 137 H01A 2 0.497978 0.877881 0.821009 11.00000 -1.50000 H01B 2 0.498858 0.948025 0.804598 11.00000 -1.50000 H01C 2 0.525608 0.926691 0.840626 11.00000 -1.50000 AFIX 0 C012 1 0.623343 0.597869 0.817423 11.00000 0.03885 0.10727 = 0.04390 0.02364 0.01656 0.00593 C013 1 0.543195 0.796480 0.649883 11.00000 0.05279 0.10965 = 0.03219 0.00276 0.01399 -0.02493 C014 1 0.542473 0.566522 0.720127 11.00000 0.03512 0.11066 = 0.03875 -0.01256 0.02070 -0.02052 C015 1 0.607248 0.601190 0.866984 11.00000 0.03877 0.13090 = 0.04697 0.01804 0.01607 0.02542 C016 1 0.618123 0.536807 0.875884 11.00000 0.05239 0.13250 = 0.06887 0.02429 0.03546 0.01824 C017 1 0.535513 0.623406 0.541960 11.00000 0.07582 0.13583 = 0.06689 -0.01632 0.04042 -0.01577 C018 1 0.475369 0.596047 0.539624 11.00000 0.07356 0.14313 = 0.04977 -0.02422 0.03279 -0.03073 C019 1 0.722071 0.774435 0.804451 11.00000 0.04597 0.14633 = 0.06495 0.00070 0.02268 -0.01951 C01B 1 0.593593 0.636149 0.887471 11.00000 0.04677 0.13459 = 0.05711 0.02121 0.02714 0.01064 AFIX 43 H01D 2 0.587507 0.680482 0.882621 11.00000 -1.20000 AFIX 0 C01C 1 0.486768 0.855452 0.600952 11.00000 0.05675 0.11012 = 0.05183 0.02635 0.01138 -0.00739 C01D 1 0.615828 0.506274 0.907203 11.00000 0.09275 0.14582 = 0.09710 0.05670 0.06308 0.04280 AFIX 43 H01E 2 0.624435 0.464458 0.915043 11.00000 -1.20000 AFIX 0 C01E 1 0.458181 0.756987 0.601943 11.00000 0.04165 0.09687 = 0.09278 -0.01215 0.02289 -0.01024 AFIX 43 H01F 2 0.458199 0.713857 0.610290 11.00000 -1.20000 AFIX 0 C01F 1 0.542791 0.861908 0.637079 11.00000 0.06165 0.12345 = 0.04672 0.03222 0.01358 -0.02029 AFIX 43 H01G 2 0.561270 0.885525 0.644319 11.00000 -1.20000 AFIX 0 C01G 1 0.573802 0.946395 0.747313 11.00000 0.06619 0.09112 = 0.07061 0.01137 0.02336 -0.02568 AFIX 43 H01H 2 0.585723 0.930368 0.735808 11.00000 -1.20000 AFIX 0 C01H 1 0.507465 0.469156 0.708443 11.00000 0.04817 0.08107 = 0.07551 -0.00682 0.03545 -0.00644 C01I 1 0.616125 0.661800 0.667559 11.00000 0.03864 0.14365 = 0.05997 -0.02738 0.02904 -0.00692 C01J 1 0.699979 0.724184 0.784043 11.00000 0.03817 0.17337 = 0.06576 -0.03066 0.01883 -0.03139 C01L 1 0.565242 0.647817 0.559216 11.00000 0.06760 0.18461 = 0.08700 -0.02733 0.03600 -0.02306 AFIX 43 H01L 2 0.575010 0.649321 0.583876 11.00000 -1.20000 AFIX 0 C01O 1 0.515537 0.892168 0.613919 11.00000 0.07374 0.11564 = 0.05826 0.00804 0.02033 -0.00749 C01P 1 0.632749 0.532535 0.826023 11.00000 0.04962 0.17062 = 0.06423 -0.00671 0.03390 -0.00698 AFIX 43 H01P 2 0.641718 0.510770 0.812659 11.00000 -1.20000 AFIX 0 C01R 1 0.634187 0.670427 0.647341 11.00000 0.04853 0.18640 = 0.05201 -0.03270 0.02798 -0.02712 C01T 1 0.542308 0.926978 0.781995 11.00000 0.05073 0.11744 = 0.05581 -0.00237 0.00900 -0.00097 C01U 1 0.431642 0.782896 0.579511 11.00000 0.05353 0.14088 = 0.07342 0.02844 -0.00192 -0.02180 AFIX 43 H01U 2 0.413410 0.758374 0.572271 11.00000 -1.20000 AFIX 0 C01V 1 0.710016 0.829959 0.813205 11.00000 0.04842 0.12871 = 0.07028 -0.00465 0.01333 -0.01310 C01X 1 0.629601 0.497035 0.853662 11.00000 0.04627 0.10751 = 0.08355 0.02669 0.03143 0.03137 C01Y 1 0.692153 0.545496 0.702492 11.00000 0.05048 0.14977 = 0.10069 0.01722 0.03144 0.03059 AFIX 43 H01Y 2 0.671685 0.558199 0.689661 11.00000 -1.20000 AFIX 0 C01Z 1 0.710365 0.776373 0.910895 11.00000 0.06220 0.13398 = 0.05878 -0.00122 0.01664 -0.01820 C020 1 0.602825 0.550035 0.643139 11.00000 0.05586 0.14665 = 0.06866 0.01593 0.04174 0.02120 AFIX 43 H020 2 0.591992 0.510842 0.642209 11.00000 -1.20000 AFIX 0 C021 1 0.719521 0.743448 0.889310 11.00000 0.05819 0.15659 = 0.07576 0.03384 0.01025 0.00829 AFIX 43 H021 2 0.705074 0.732792 0.866647 11.00000 -1.20000 AFIX 0 C022 1 0.458727 0.882454 0.577713 11.00000 0.05918 0.13664 = 0.08800 0.03751 0.00854 -0.01327 AFIX 43 H022 2 0.458071 0.925497 0.568990 11.00000 -1.20000 AFIX 0 C023 1 0.563773 0.451417 0.729821 11.00000 0.05199 0.08603 = 0.07893 -0.00993 0.03013 -0.00123 AFIX 43 H023 2 0.583665 0.468895 0.737712 11.00000 -1.20000 AFIX 0 C024 1 0.651947 0.722643 0.650475 11.00000 0.07901 0.18983 = 0.08553 -0.03149 0.05327 -0.04155 AFIX 43 H024 2 0.653033 0.754765 0.667226 11.00000 -1.20000 AFIX 0 C025 1 0.459353 0.534045 0.528025 11.00000 0.06792 0.11900 = 0.05732 -0.02743 0.03078 -0.01841 AFIX 43 H025 2 0.469856 0.493766 0.535068 11.00000 -1.20000 AFIX 0 C026 1 0.636256 0.615236 0.625672 11.00000 0.05678 0.20918 = 0.08481 -0.02236 0.04250 -0.00963 C02A 1 0.679856 0.878836 0.691488 11.00000 0.07064 0.21641 = 0.06750 -0.00348 0.03321 -0.04336 C02B 1 0.601014 0.539498 0.924762 11.00000 0.10751 0.17507 = 0.08320 0.02766 0.06244 0.03697 AFIX 43 H02B 2 0.598651 0.519103 0.943764 11.00000 -1.20000 AFIX 66 C02C 1 0.522980 0.487487 0.612440 11.00000 0.10178 0.15498 = 0.06693 -0.01175 0.04053 -0.03016 AFIX 43 H02C 2 0.514199 0.514405 0.624232 11.00000 -1.20000 AFIX 65 C29 1 0.531138 0.422033 0.623459 11.00000 0.13630 0.16151 = 0.09377 0.03471 0.05336 0.00926 AFIX 43 H29 2 0.527816 0.405158 0.642624 11.00000 -1.20000 AFIX 65 C4 1 0.544262 0.381802 0.605833 11.00000 0.13392 0.14089 = 0.08937 0.02152 0.04839 0.04164 AFIX 43 H4 2 0.549720 0.338009 0.613206 11.00000 -1.20000 AFIX 65 C27 1 0.549228 0.407023 0.577189 11.00000 0.11136 0.14280 = 0.08647 -0.00990 0.03731 0.01092 AFIX 43 H27 2 0.558008 0.380105 0.565396 11.00000 -1.20000 AFIX 65 C02U 1 0.541069 0.472477 0.566170 11.00000 0.08042 0.12320 = 0.06115 -0.01511 0.02802 -0.00240 AFIX 43 H02U 2 0.544392 0.489351 0.547004 11.00000 -1.20000 AFIX 65 C01M 1 0.527945 0.512709 0.583795 11.00000 0.07462 0.12007 = 0.06033 -0.00879 0.03616 -0.01325 AFIX 0 C02E 1 0.589731 0.602020 0.914672 11.00000 0.08115 0.12898 = 0.07042 0.01301 0.04288 0.02670 AFIX 43 H02E 2 0.579018 0.622721 0.926433 11.00000 -1.20000 AFIX 0 C02F 1 0.579895 0.670008 0.538122 11.00000 0.07070 0.20656 = 0.11520 0.02818 0.04270 -0.00714 AFIX 43 H02F 2 0.599739 0.687546 0.549330 11.00000 -1.20000 AFIX 0 C02G 1 0.521432 0.620148 0.505769 11.00000 0.10235 0.14674 = 0.05957 -0.01069 0.04167 -0.02826 AFIX 43 H02G 2 0.501678 0.602134 0.494627 11.00000 -1.20000 AFIX 0 C02I 1 0.639743 0.426792 0.862311 11.00000 0.11008 0.13894 = 0.12531 0.04026 0.08406 0.06145 AFIX 137 H02A 2 0.623471 0.401373 0.864627 11.00000 -1.50000 H02D 2 0.657849 0.425291 0.884263 11.00000 -1.50000 H02H 2 0.644474 0.408231 0.843643 11.00000 -1.50000 AFIX 0 C02K 1 0.753513 0.765884 0.814016 11.00000 0.06834 0.11453 = 0.08547 -0.00290 0.02984 -0.00290 AFIX 43 H02K 2 0.767322 0.800240 0.825023 11.00000 -1.20000 AFIX 0 C02L 1 0.517122 0.960651 0.600334 11.00000 0.09156 0.13742 = 0.14027 0.04696 0.03984 -0.00588 AFIX 137 H02I 2 0.511234 0.958815 0.575144 11.00000 -1.50000 H02J 2 0.537874 0.977375 0.611804 11.00000 -1.50000 H02L 2 0.503274 0.989725 0.605333 11.00000 -1.50000 AFIX 0 C02M 1 0.460163 0.656520 0.529147 11.00000 0.08603 0.14431 = 0.06353 0.01507 0.03606 0.02219 AFIX 43 H02M 2 0.470132 0.697129 0.537012 11.00000 -1.20000 AFIX 0 C02N 1 0.733211 0.790799 0.943152 11.00000 0.05092 0.20175 = 0.08719 -0.03238 -0.00043 -0.02708 AFIX 43 H02N 2 0.727286 0.811191 0.959664 11.00000 -1.20000 AFIX 0 C02O 1 0.428780 0.534742 0.506714 11.00000 0.09501 0.15825 = 0.08036 -0.05140 0.04541 -0.05038 AFIX 43 H02O 2 0.418237 0.494370 0.500426 11.00000 -1.20000 AFIX 0 C02P 1 0.539455 0.997943 0.783455 11.00000 0.10804 0.06760 = 0.08233 0.00160 0.03240 0.02683 AFIX 43 H02P 2 0.527766 1.016953 0.794512 11.00000 -1.20000 AFIX 0 C02Q 1 0.717873 0.885427 0.666524 11.00000 0.09150 0.31331 = 0.11450 -0.04551 0.06590 -0.09846 AFIX 43 H02Q 2 0.724344 0.897595 0.648872 11.00000 -1.20000 AFIX 0 C02R 1 0.712577 0.668151 0.774536 11.00000 0.04198 0.19663 = 0.11550 -0.05465 0.03458 0.00082 AFIX 43 H02R 2 0.699124 0.635548 0.760554 11.00000 -1.20000 AFIX 0 C02S 1 0.504033 0.399743 0.707297 11.00000 0.06226 0.13026 = 0.08018 -0.00799 0.02979 -0.01646 AFIX 43 H02S 2 0.484229 0.382338 0.700570 11.00000 -1.20000 AFIX 0 C02T 1 0.725296 0.817639 0.718421 11.00000 0.06823 0.22134 = 0.11160 -0.04868 0.04965 -0.03556 AFIX 43 H02T 2 0.737679 0.787505 0.735443 11.00000 -1.20000 AFIX 0 C02V 1 0.699953 0.504677 0.732146 11.00000 0.05061 0.15931 = 0.10720 -0.03388 0.03652 0.02222 C02W 1 0.764241 0.704671 0.806872 11.00000 0.07068 0.11906 = 0.11216 -0.00072 0.03605 -0.00887 AFIX 43 H02W 2 0.785315 0.695296 0.817252 11.00000 -1.20000 AFIX 66 C02Y 1 0.662774 0.796076 0.935347 11.00000 0.04602 0.21254 = 0.05278 -0.01723 0.00116 -0.00705 C9 1 0.661597 0.854264 0.953112 11.00000 0.09849 0.22729 = 0.10223 -0.03236 0.03874 0.00130 AFIX 43 H9 2 0.664218 0.895498 0.944352 11.00000 -1.20000 AFIX 65 C16 1 0.656503 0.850824 0.983970 11.00000 0.09659 0.33628 = 0.09346 -0.04159 0.03128 -0.00042 AFIX 43 H16 2 0.655716 0.889756 0.995856 11.00000 -1.20000 AFIX 65 C21 1 0.652586 0.789196 0.997063 11.00000 0.05406 0.37141 = 0.07109 -0.01264 0.02124 0.00064 AFIX 43 H21 2 0.649177 0.786894 1.017709 11.00000 -1.20000 AFIX 65 C20 1 0.653762 0.731007 0.979298 11.00000 0.07917 0.33787 = 0.06077 0.00714 0.01578 -0.00831 AFIX 43 H20 2 0.651141 0.689774 0.988058 11.00000 -1.20000 AFIX 65 C030 1 0.658856 0.734447 0.948440 11.00000 0.06786 0.23549 = 0.06687 -0.00516 0.01934 -0.01910 AFIX 43 H030 2 0.659644 0.695515 0.936554 11.00000 -1.20000 AFIX 0 C02Z 1 0.619973 0.552041 0.624179 11.00000 0.06525 0.15790 = 0.07174 -0.00359 0.03572 0.01271 C032 1 0.731586 0.886982 0.830792 11.00000 0.05340 0.14357 = 0.15551 0.01993 0.00045 -0.03681 AFIX 137 H03A 2 0.720020 0.927841 0.826363 11.00000 -1.50000 H03B 2 0.746984 0.890238 0.821294 11.00000 -1.50000 H03C 2 0.741501 0.879206 0.855925 11.00000 -1.50000 AFIX 0 C033 1 0.431506 0.844992 0.567433 11.00000 0.05560 0.17075 = 0.09262 0.04497 -0.00340 -0.01104 AFIX 43 H033 2 0.412908 0.863621 0.551871 11.00000 -1.20000 AFIX 0 C034 1 0.751159 0.723452 0.899678 11.00000 0.06137 0.16675 = 0.10694 0.02325 0.03747 0.01865 AFIX 43 H034 2 0.756732 0.698371 0.884230 11.00000 -1.20000 AFIX 0 C035 1 0.715963 0.568049 0.691722 11.00000 0.11208 0.19774 = 0.15082 0.09428 0.09299 0.06931 AFIX 43 H035 2 0.711793 0.600878 0.674435 11.00000 -1.20000 AFIX 0 C036 1 0.559091 0.384356 0.727085 11.00000 0.05846 0.12176 = 0.11492 0.00827 0.03727 0.01902 AFIX 43 H036 2 0.576137 0.356413 0.732776 11.00000 -1.20000 AFIX 66 C037 1 0.654060 0.988956 0.715895 11.00000 0.07548 0.11823 = 0.20672 0.07815 0.08337 0.03125 C18 1 0.668034 1.039715 0.704730 11.00000 0.08006 0.18752 = 0.29008 -0.02394 0.09464 -0.04475 AFIX 43 H18 2 0.671311 1.034511 0.684117 11.00000 -1.20000 AFIX 65 C6 1 0.677109 1.098253 0.724373 11.00000 0.16290 0.16094 = 0.18368 0.00422 0.07711 0.00051 AFIX 43 H6 2 0.686458 1.132214 0.716902 11.00000 -1.20000 AFIX 65 C33 1 0.672210 1.106032 0.755181 11.00000 0.16548 0.15347 = 0.17031 -0.00149 0.06608 -0.00797 AFIX 43 H33 2 0.678282 1.145198 0.768323 11.00000 -1.20000 AFIX 65 C10 1 0.658236 1.055274 0.766347 11.00000 0.19631 0.10444 = 0.41713 -0.07316 0.21602 -0.05944 AFIX 43 H10 2 0.654959 1.060479 0.786960 11.00000 -1.20000 AFIX 65 C30 1 0.649161 0.996736 0.746705 11.00000 0.07629 0.13222 = 0.18705 0.03311 0.05327 0.00301 AFIX 43 H30 2 0.639811 0.962775 0.754175 11.00000 -1.20000 AFIX 0 C039 1 0.670675 0.684375 0.608479 11.00000 0.10330 0.13796 = 0.10162 0.00145 0.06265 -0.00373 AFIX 43 H039 2 0.681871 0.691143 0.594743 11.00000 -1.20000 AFIX 0 C03D 1 0.570540 1.012626 0.750410 11.00000 0.10037 0.07662 = 0.10054 0.00354 0.03852 -0.03112 AFIX 43 H03D 2 0.579607 1.042250 0.740123 11.00000 -1.20000 AFIX 0 C03E 1 0.528866 0.354760 0.715751 11.00000 0.08868 0.06707 = 0.14684 0.02369 0.05818 0.01454 AFIX 43 H03E 2 0.525925 0.308780 0.714116 11.00000 -1.20000 AFIX 0 C03F 1 0.412901 0.592411 0.494147 11.00000 0.06349 0.22402 = 0.05659 -0.03220 0.02489 -0.01706 AFIX 43 H03F 2 0.392207 0.591647 0.478269 11.00000 -1.20000 AFIX 0 C13 1 0.567132 0.667627 0.502623 11.00000 0.08862 0.18438 = 0.10897 0.02463 0.06334 -0.00533 AFIX 43 H13 2 0.578380 0.681428 0.489869 11.00000 -1.20000 AFIX 0 C15 1 0.428480 0.652630 0.505708 11.00000 0.08956 0.17487 = 0.07308 -0.00127 0.04091 0.00931 AFIX 43 H15 2 0.417560 0.692168 0.497653 11.00000 -1.20000 AFIX 0 C17 1 0.537279 0.644683 0.484986 11.00000 0.14825 0.16492 = 0.08138 -0.02680 0.07433 -0.05043 AFIX 43 H17 2 0.527654 0.645069 0.460305 11.00000 -1.20000 AFIX 0 C24 1 0.554201 1.036685 0.768335 11.00000 0.09122 0.11861 = 0.08740 0.01897 0.02895 -0.00469 AFIX 43 H24 2 0.553064 1.082739 0.770359 11.00000 -1.20000 AFIX 0 C31 1 0.763857 0.778260 0.953549 11.00000 0.06150 0.19522 = 0.07359 -0.01492 0.00086 -0.01451 AFIX 43 H31 2 0.778477 0.794478 0.974953 11.00000 -1.20000 AFIX 0 C143 1 0.772387 0.740678 0.931188 11.00000 0.06082 0.21154 = 0.10395 0.04209 0.01779 0.00453 AFIX 43 H143 2 0.792861 0.727462 0.938105 11.00000 -1.20000 AFIX 0 C75 1 0.731065 0.477845 0.750479 11.00000 0.05593 0.17868 = 0.12871 0.03358 0.04497 0.03257 AFIX 43 H75 2 0.737015 0.451455 0.770742 11.00000 -1.20000 AFIX 0 C8 1 0.745622 0.539434 0.707870 11.00000 0.08959 0.17968 = 0.15868 0.01090 0.09048 0.02437 AFIX 43 H8 2 0.760995 0.550536 0.700233 11.00000 -1.20000 AFIX 0 C131 1 0.751319 0.495692 0.734578 11.00000 0.05777 0.18569 = 0.12721 -0.00943 0.04146 0.03635 AFIX 43 H131 2 0.770607 0.475098 0.743470 11.00000 -1.20000 AFIX 0 C5 1 0.696979 0.839127 0.716771 11.00000 0.05638 0.17561 = 0.07784 -0.02842 0.03136 -0.03700 AFIX 43 H5 2 0.690158 0.825077 0.733850 11.00000 -1.20000 AFIX 0 C7 1 0.734129 0.845577 0.691706 11.00000 0.09121 0.23577 = 0.14176 -0.07782 0.07865 -0.08571 AFIX 43 H7 2 0.753477 0.833629 0.692773 11.00000 -1.20000 AFIX 0 C22 1 0.690358 0.909750 0.666485 11.00000 0.10469 0.29458 = 0.12693 0.02482 0.07146 -0.06745 AFIX 43 H22 2 0.679299 0.943863 0.651322 11.00000 -1.20000 AFIX 66 C53 1 0.691340 0.463607 0.794717 11.00000 0.09382 0.15701 = 0.14480 0.00431 0.08219 0.03159 C2 1 0.706883 0.517815 0.815313 11.00000 0.15732 0.18314 = 0.16300 -0.00349 0.07023 0.00787 AFIX 43 H2 2 0.706669 0.558809 0.804634 11.00000 -1.20000 AFIX 65 C32 1 0.722745 0.510754 0.851868 11.00000 0.17739 0.19407 = 0.17427 -0.00205 0.07064 0.00248 AFIX 43 H32 2 0.733144 0.547023 0.865648 11.00000 -1.20000 AFIX 65 C3 1 0.723065 0.449484 0.867828 11.00000 0.17318 0.19285 = 0.18764 0.00113 0.08201 0.00864 AFIX 43 H3 2 0.733678 0.444759 0.892286 11.00000 -1.20000 AFIX 65 C45 1 0.707522 0.395274 0.847233 11.00000 0.13598 0.17666 = 0.15510 0.00520 0.08265 0.02738 AFIX 43 H45 2 0.707736 0.354281 0.857911 11.00000 -1.20000 AFIX 65 C44 1 0.691660 0.402335 0.810677 11.00000 0.15407 0.17818 = 0.16464 0.01400 0.08381 0.02355 AFIX 43 H44 2 0.681261 0.366065 0.796898 11.00000 -1.20000 AFIX 66 C25 1 0.680878 0.997323 0.880337 11.00000 0.13466 0.13865 = 0.19834 -0.00863 -0.00061 -0.02127 AFIX 43 H25 2 0.696382 1.029518 0.887769 11.00000 -1.20000 AFIX 65 C12 1 0.650805 1.014859 0.857850 11.00000 0.13286 0.15155 = 0.17029 -0.00736 0.01061 0.00758 AFIX 43 H12 2 0.646188 1.058787 0.850236 11.00000 -1.20000 AFIX 65 C19 1 0.627633 0.966742 0.846743 11.00000 0.10332 0.14685 = 0.14389 -0.01369 0.00360 0.03250 AFIX 43 H19 2 0.607512 0.978475 0.831697 11.00000 -1.20000 AFIX 65 C03A 1 0.634533 0.901087 0.858123 11.00000 0.07852 0.15803 = 0.08611 -0.00283 -0.00280 0.01250 AFIX 43 H03G 2 0.619029 0.868893 0.850691 11.00000 -1.20000 AFIX 65 C02H 1 0.664606 0.883550 0.880610 11.00000 0.07256 0.13406 = 0.08368 -0.00145 0.01212 0.00440 C48 1 0.687779 0.931667 0.891718 11.00000 0.09561 0.15406 = 0.15063 -0.01851 0.00257 -0.01102 AFIX 43 H48 2 0.707900 0.919934 0.906763 11.00000 -1.20000 AFIX 0 C35 1 0.654669 0.620359 0.605942 11.00000 0.10061 0.14288 = 0.10512 -0.00436 0.06539 0.00561 AFIX 43 H35 2 0.656524 0.585258 0.592181 11.00000 -1.20000 AFIX 0 C34 1 0.669479 0.733546 0.630308 11.00000 0.09358 0.23440 = 0.08362 -0.04748 0.05951 -0.05873 AFIX 43 H34 2 0.679946 0.773564 0.631997 11.00000 -1.20000 AFIX 0 C28 1 0.744285 0.658751 0.784975 11.00000 0.04331 0.28072 = 0.15382 -0.09392 0.03041 -0.00414 AFIX 43 H28 2 0.751668 0.621856 0.777143 11.00000 -1.20000 AFIX 66 C158 1 0.667032 0.292029 0.705037 11.00000 0.17018 0.12551 = 0.41939 -0.03127 0.17817 0.01246 AFIX 43 H158 2 0.681089 0.259777 0.704830 11.00000 -1.20000 AFIX 65 C37 1 0.677622 0.352264 0.722511 11.00000 0.14583 0.16647 = 0.19787 -0.00409 0.07990 0.03450 AFIX 43 H37 2 0.698765 0.360314 0.733995 11.00000 -1.20000 AFIX 65 C02J 1 0.656612 0.400468 0.722820 11.00000 0.10231 0.11013 = 0.16707 0.03584 0.08656 0.02185 C038 1 0.625011 0.388436 0.705656 11.00000 0.10779 0.12094 = 0.12314 0.01622 0.06714 0.01310 AFIX 43 H038 2 0.610954 0.420688 0.705863 11.00000 -1.20000 AFIX 65 C23 1 0.614421 0.328201 0.688182 11.00000 0.14934 0.11218 = 0.17403 0.00704 0.10232 0.01707 AFIX 43 H23 2 0.593278 0.320152 0.676698 11.00000 -1.20000 AFIX 65 C14 1 0.635431 0.279997 0.687872 11.00000 0.17183 0.11670 = 0.41641 -0.03828 0.17117 0.00452 AFIX 43 H14 2 0.628345 0.239695 0.676181 11.00000 -1.20000 AFIX 0 C159 1 0.585702 0.956042 0.578487 11.00000 0.18643 0.19625 = 0.18324 0.01652 0.08091 -0.00256 AFIX 43 H159 2 0.578902 0.968929 0.554839 11.00000 -1.20000 AFIX 0 C36 1 0.587479 1.011992 0.599719 11.00000 0.17538 0.18229 = 0.17422 0.02029 0.07134 -0.00726 AFIX 43 H36 2 0.577249 1.052313 0.591773 11.00000 -1.20000 AFIX 0 C029 1 0.607911 0.996397 0.636070 11.00000 0.16017 0.17091 = 0.17957 0.02046 0.06928 -0.01362 AFIX 43 H029 2 0.614003 1.028075 0.654124 11.00000 -1.20000 AFIX 0 C26 1 0.617789 0.929794 0.641912 11.00000 0.14812 0.16800 = 0.15393 0.02035 0.06911 -0.01330 C11 1 0.611469 0.874471 0.618389 11.00000 0.17108 0.18015 = 0.17822 0.00744 0.07153 -0.00171 AFIX 43 H11 2 0.620225 0.832869 0.626478 11.00000 -1.20000 AFIX 0 C1 1 0.623552 0.491804 0.603302 11.00000 0.12287 0.15024 = 0.12464 -0.03247 0.08790 0.00361 AFIX 137 H1A 2 0.643090 0.470551 0.616480 11.00000 -1.50000 H1B 2 0.622711 0.506434 0.580755 11.00000 -1.50000 H1C 2 0.607100 0.460667 0.599584 11.00000 -1.50000 AFIX 0 C55 1 0.591043 0.884835 0.581558 11.00000 0.20107 0.20194 = 0.18638 -0.00368 0.07558 -0.00149 AFIX 43 H55 2 0.583098 0.852829 0.563782 11.00000 -1.20000 AFIX 0 HKLF 4 REM au28_a.res in C2/c REM wR2 = 0.1809, GooF = S = 1.060, Restrained GooF = 1.059 for all data REM R1 = 0.0591 for 25596 Fo > 4sig(Fo) and 0.0753 for all 36215 data REM 1339 parameters refined using 337 restraints END WGHT 0.0926 262.5830 REM Highest difference peak 1.480, deepest hole -2.963, 1-sigma level 0.197 Q1 1 0.5983 0.7411 0.7175 11.00000 0.05 1.40 Q2 1 0.6039 0.6196 0.7854 11.00000 0.05 1.31 Q3 1 0.6412 0.6788 0.7340 11.00000 0.05 1.28 Q4 1 0.5868 0.6847 0.8170 11.00000 0.05 1.24 Q5 1 0.5436 0.6590 0.7585 11.00000 0.05 1.24 Q6 1 0.7010 0.4621 0.8213 11.00000 0.05 1.14 Q7 1 0.6658 0.7015 0.7825 11.00000 0.05 1.13 Q8 1 0.5802 0.8026 0.7489 11.00000 0.05 1.10 Q9 1 0.5414 0.6008 0.6597 11.00000 0.05 1.09 Q10 1 0.6204 0.7417 0.8189 11.00000 0.05 1.08 Q11 1 0.5807 0.6223 0.7162 11.00000 0.05 1.05 Q12 1 0.6181 0.7828 0.7835 11.00000 0.05 1.02 Q13 1 0.6615 0.7188 0.7410 11.00000 0.05 1.01 Q14 1 0.6027 0.5598 0.7773 11.00000 0.05 0.99 Q15 1 0.5940 0.5788 0.7002 11.00000 0.05 0.98 Q16 1 0.6170 0.6973 0.7965 11.00000 0.05 0.97 Q17 1 0.5008 0.6420 0.6618 11.00000 0.05 0.95 Q18 1 0.4981 0.6988 0.7181 11.00000 0.05 0.94 Q19 1 0.5213 0.7341 0.7064 11.00000 0.05 0.90 Q20 1 0.5781 0.7143 0.7560 11.00000 0.05 0.89 Q21 1 0.4602 0.6432 0.6992 11.00000 0.05 0.87 Q22 1 0.5336 0.6754 0.6844 11.00000 0.05 0.86 Q23 1 0.6221 0.6946 0.7613 11.00000 0.05 0.86 Q24 1 0.6602 0.6280 0.8037 11.00000 0.05 0.85 Q25 1 0.5417 0.6894 0.6320 11.00000 0.05 0.85 Q26 1 0.6427 0.5656 0.7611 11.00000 0.05 0.79 Q27 1 0.5961 0.6044 0.8169 11.00000 0.05 0.78 Q28 1 0.6213 0.7928 0.8416 11.00000 0.05 0.78 Q29 1 0.5422 0.7060 0.7124 11.00000 0.05 0.77 Q30 1 0.5987 0.7595 0.7574 11.00000 0.05 0.76 Q31 1 0.6167 0.6662 0.7602 11.00000 0.05 0.75 Q32 1 0.4863 0.7859 0.7798 11.00000 0.05 0.75 Q33 1 0.6119 0.6215 0.7392 11.00000 0.05 0.75 Q34 1 0.6787 0.4184 0.7793 11.00000 0.05 0.74 Q35 1 0.5403 0.7422 0.7834 11.00000 0.05 0.74 Q36 1 0.6059 0.7803 0.6760 11.00000 0.05 0.73 Q37 1 0.6984 0.3511 0.8400 11.00000 0.05 0.73 Q38 1 0.6198 0.9676 0.6616 11.00000 0.05 0.73 Q39 1 0.4388 0.6186 0.6826 11.00000 0.05 0.72 Q40 1 0.5788 0.8429 0.6614 11.00000 0.05 0.71 Q41 1 0.5078 0.7554 0.6558 11.00000 0.05 0.71 Q42 1 0.5623 0.8886 0.7073 11.00000 0.05 0.70 Q43 1 0.5776 0.7995 0.8135 11.00000 0.05 0.69 Q44 1 0.4994 0.6789 0.5787 11.00000 0.05 0.69 Q45 1 0.7220 0.4140 0.8586 11.00000 0.05 0.68 Q46 1 0.6584 0.7977 0.7990 11.00000 0.05 0.68 Q47 1 0.6322 0.7666 0.6933 11.00000 0.05 0.67 Q48 1 0.6648 0.7588 0.7988 11.00000 0.05 0.66 Q49 1 0.6412 0.9080 0.7325 11.00000 0.05 0.62 Q50 1 0.6100 0.8805 0.6750 11.00000 0.05 0.62 Q51 1 0.5954 0.7184 0.8429 11.00000 0.05 0.61 Q52 1 0.6612 0.6450 0.8366 11.00000 0.05 0.61 Q53 1 0.5791 1.0743 0.6026 11.00000 0.05 0.60 Q54 1 0.5801 0.5036 0.7252 11.00000 0.05 0.60 Q55 1 0.6229 0.5247 0.7809 11.00000 0.05 0.59 Q56 1 0.6163 0.9239 0.7006 11.00000 0.05 0.59 Q57 1 0.5984 0.8587 0.7377 11.00000 0.05 0.59 Q58 1 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41 35.64 3.07 4 -2 41 32.07 2.82 4 -2 42 -0.16 1.33 4 2 42 -2.14 1.77 4 -2 42 -0.39 1.26 4 -2 42 0.18 0.92 4 -2 43 18.50 2.13 4 2 43 25.56 2.86 4 -2 43 26.25 2.51 4 -2 43 21.17 2.05 4 2 44 4.60 1.51 4 -2 44 1.24 0.96 -4 -4 47 38.20 2.60 -4 4 46 3.82 1.73 -4 -4 46 3.51 1.27 -4 4 45 14.90 2.53 -4 -4 45 14.63 2.03 -4 -4 45 11.27 1.82 -4 4 44 0.41 1.50 -4 -4 44 0.30 1.17 -4 -4 44 1.32 1.37 -4 4 43 4.37 1.95 -4 -4 43 6.12 1.70 -4 -4 43 7.75 1.88 -4 4 42 2.01 1.89 -4 4 42 2.47 2.06 -4 -4 42 2.09 1.51 -4 -4 42 2.06 1.43 -4 4 41 10.85 2.80 -4 -4 41 11.53 2.27 -4 -4 41 8.85 2.21 -4 4 41 11.08 2.46 -4 4 40 6.12 2.48 -4 -4 40 5.60 2.05 -4 -4 40 4.70 1.88 -4 4 40 3.87 1.87 -4 4 39 1.26 1.98 -4 4 39 -1.43 2.01 -4 4 39 -0.02 1.60 -4 -4 39 -0.20 1.48 -4 -4 39 -0.47 1.62 -4 4 38 58.54 5.57 -4 4 38 44.14 5.17 -4 4 38 56.84 4.93 -4 -4 38 56.94 5.00 -4 -4 38 54.38 4.89 -4 4 37 -0.08 2.01 -4 4 37 -0.60 2.49 -4 -4 37 -0.46 1.81 -4 4 37 0.82 1.70 -4 -4 37 1.39 1.73 -4 4 37 0.06 1.62 -4 4 36 45.97 4.98 -4 4 36 44.09 5.47 -4 -4 36 41.39 4.53 -4 -4 36 39.05 4.35 -4 4 36 41.66 4.35 -4 4 36 47.14 4.59 -4 4 35 7.66 2.33 -4 4 35 5.76 2.78 -4 -4 35 7.58 4.13 -4 -4 35 9.62 2.52 -4 4 35 8.43 2.21 -4 -4 35 9.02 2.38 -4 4 35 10.46 2.54 -4 4 34 3.75 2.44 -4 4 34 -0.49 1.73 -4 4 34 1.04 1.65 -4 -4 34 0.71 1.62 -4 -4 34 0.61 3.44 -4 4 34 2.54 2.17 -4 4 33 196.11 9.84 -4 -4 33 201.38 11.58 -4 4 33 189.19 10.87 -4 4 33 192.58 8.88 -4 -4 33 180.90 9.14 -4 4 33 181.57 8.76 -4 -4 33 174.59 7.43 -4 -4 32 -0.70 1.51 -4 -4 32 1.00 3.26 -4 4 32 0.86 2.20 -4 4 32 0.26 1.98 -4 4 32 0.33 1.70 -4 4 32 -0.82 1.81 -4 -4 32 -1.63 2.00 -4 -4 32 0.61 2.38 -4 4 32 -0.99 2.97 -4 -4 31 234.36 8.28 -4 4 31 283.47 13.05 -4 -4 31 291.51 13.55 -4 4 31 279.79 11.28 -4 4 31 271.70 10.29 -4 4 31 252.86 10.19 -4 -4 31 257.19 10.62 -4 -4 31 213.56 17.36 -4 4 31 232.36 18.72 -4 4 30 29.23 6.15 -4 -4 30 21.77 2.64 -4 -4 30 38.21 5.20 -4 4 30 39.01 5.04 -4 4 30 31.88 4.00 -4 -4 30 30.90 4.10 -4 4 30 28.69 3.54 -4 4 30 30.03 3.62 -4 -4 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-4 -4 -3 183.63 5.70 4 4 3 172.16 4.32 4 4 3 179.69 8.20 4 -4 4 317.26 10.45 4 4 4 295.29 6.25 4 4 4 284.42 7.85 4 4 4 330.50 11.11 4 -4 5 3.47 1.57 4 4 5 5.56 1.03 4 4 5 5.15 1.38 4 4 5 3.52 1.53 4 4 6 4.87 0.91 4 -4 6 6.22 1.86 4 4 6 4.38 1.09 4 4 6 5.94 1.88 4 4 6 4.22 1.45 4 -4 7 173.81 8.48 4 4 7 158.47 4.16 4 4 7 163.67 8.17 4 4 7 159.92 5.87 4 4 7 156.00 7.18 4 4 7 171.82 8.15 4 -4 8 228.81 9.95 4 4 8 245.76 9.40 4 4 8 240.88 10.18 4 4 8 256.52 10.20 4 4 8 257.63 7.92 4 4 9 233.06 7.96 4 -4 9 240.07 10.40 4 4 9 218.29 10.03 4 4 9 234.46 10.02 4 4 9 221.36 9.34 4 4 10 141.43 6.66 4 -4 10 107.14 7.23 4 4 10 125.64 7.57 4 4 10 111.88 7.39 4 4 10 117.09 7.16 4 4 11 726.62 15.49 4 -4 11 698.33 18.90 4 4 11 711.42 18.16 4 4 11 701.00 18.98 4 4 11 708.28 18.35 4 4 12 51.34 4.36 4 -4 12 59.47 5.87 4 4 12 55.67 2.91 4 4 12 56.86 5.68 4 4 12 46.44 5.12 4 4 12 47.97 5.12 4 4 13 2121.66 28.88 4 -4 13 1960.71 33.76 4 4 13 2011.06 34.52 4 4 13 2091.38 33.42 4 4 13 2073.53 33.49 4 4 14 342.27 12.09 4 -4 14 362.43 14.96 4 4 14 349.06 14.83 4 4 14 347.70 14.33 4 -4 14 369.88 15.38 4 4 15 2651.88 34.90 4 -4 15 2446.46 40.09 4 4 15 2671.55 41.05 4 4 15 2442.43 40.69 4 -4 15 2629.53 42.39 4 4 16 87.78 6.74 4 -4 16 105.33 8.67 4 4 16 94.28 8.36 4 4 16 93.26 8.07 4 -4 16 110.74 9.01 4 4 17 461.02 15.76 4 4 17 473.56 18.52 4 -4 17 483.73 19.30 4 4 18 8.73 2.62 4 -4 18 7.10 2.50 4 -4 18 6.71 2.70 4 4 18 6.63 2.48 4 4 19 33.80 4.78 4 -4 19 41.93 6.02 4 4 19 34.26 5.53 4 -4 19 32.44 5.50 4 4 20 0.68 1.29 4 4 20 0.20 1.76 4 -4 20 2.00 2.03 4 -4 20 1.11 1.51 4 4 21 72.27 8.37 4 -4 21 73.75 8.64 4 -4 21 63.77 7.86 4 4 22 2.27 1.94 4 -4 22 -0.69 2.30 4 -4 22 1.09 1.67 4 4 23 0.59 1.93 4 -4 23 -0.84 2.16 4 -4 23 2.73 2.45 4 4 24 55.12 8.24 4 -4 24 55.04 8.29 4 -4 24 45.06 7.16 4 -4 25 2.18 3.10 4 4 25 0.33 2.15 4 4 26 193.98 8.61 4 4 26 188.06 8.31 4 -4 26 174.78 8.02 4 -4 26 174.99 15.59 4 4 26 176.22 15.43 4 -4 27 10.70 2.37 4 4 27 2.66 1.84 4 -4 27 10.95 2.10 4 -4 27 5.85 1.90 4 4 27 7.67 2.23 4 4 27 10.31 2.41 4 4 27 9.54 2.19 4 -4 27 12.05 5.09 4 4 28 163.63 9.25 4 -4 28 133.24 6.69 4 -4 28 170.17 8.48 4 4 28 186.36 8.83 4 4 28 175.93 8.36 4 4 28 169.67 7.87 4 -4 28 162.53 7.97 4 -4 28 157.39 15.59 4 4 28 167.00 15.71 4 4 29 49.52 5.42 4 -4 29 54.29 4.89 4 4 29 61.67 5.43 4 4 29 90.06 12.04 4 -4 29 83.75 11.90 4 4 29 63.91 5.01 4 -4 29 64.85 5.12 4 4 29 65.72 5.34 4 -4 29 64.89 4.80 4 -4 30 112.58 7.06 4 4 30 124.51 7.53 4 4 30 131.25 9.51 4 4 30 109.58 7.57 4 4 30 108.86 6.47 4 -4 30 109.36 6.65 4 4 30 111.62 6.82 4 -4 30 91.10 5.67 4 -4 31 22.19 3.45 4 4 31 30.35 4.07 4 4 31 20.39 4.16 4 -4 31 32.37 3.75 4 4 31 35.55 3.89 4 4 31 32.95 3.96 4 -4 31 44.19 4.12 4 4 32 38.60 4.56 4 -4 32 36.05 4.21 4 4 32 39.47 5.41 4 -4 32 36.54 3.77 4 4 32 37.17 4.16 4 4 32 34.95 3.89 4 -4 32 33.01 3.86 4 -4 33 23.15 3.39 4 4 33 27.00 3.92 4 4 33 23.03 3.31 4 4 33 22.14 3.17 4 -4 33 20.08 3.05 4 4 34 1.49 1.86 4 -4 34 -0.12 1.69 4 4 34 -0.52 1.36 4 -4 34 0.90 1.42 4 4 34 1.17 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260.35 11.63 5 5 -7 260.61 7.03 5 -5 -6 2541.60 21.11 5 -5 -6 2463.74 23.72 -5 5 6 2547.62 35.52 5 5 -6 2491.19 23.45 -5 -5 5 186.06 7.83 5 -5 -5 180.52 6.05 5 -5 -5 170.12 6.50 5 5 -5 168.50 6.53 -5 5 5 167.44 9.12 -5 -5 4 1873.88 23.99 5 -5 -4 1852.22 20.49 5 -5 -4 1783.15 21.37 5 5 -4 1781.68 22.02 -5 5 4 1808.72 29.46 -5 -5 3 4.51 1.43 5 -5 -3 3.04 1.03 5 5 -3 6.14 1.88 5 -5 -2 1694.36 21.49 -5 -5 2 1705.56 21.80 5 5 -2 1686.64 22.94 -5 -5 1 168.02 6.78 5 -5 -1 175.61 7.28 5 5 -1 170.49 7.63 5 -5 0 1093.18 18.68 -5 -5 0 1054.61 16.56 5 5 0 1036.50 19.08 -5 -5 -1 552.14 11.78 5 -5 1 572.58 13.98 5 5 1 563.87 14.37 -5 -5 -2 857.09 14.38 5 -5 2 859.59 17.75 -5 -5 -3 44.61 3.27 5 -5 3 48.73 4.51 5 5 3 29.50 1.88 5 5 3 28.94 2.49 5 5 3 36.25 4.30 5 -5 4 27.47 3.46 5 5 4 27.02 2.60 5 5 4 31.13 2.11 5 5 4 31.47 3.98 5 -5 5 109.03 6.97 5 5 5 105.84 6.78 5 5 5 98.38 5.21 5 5 5 106.12 7.11 5 5 5 105.09 4.15 5 -5 6 67.19 5.54 5 5 6 72.79 5.84 5 5 6 69.64 3.59 5 5 6 76.12 6.00 5 5 6 67.58 4.62 5 5 6 73.10 3.74 5 5 7 29.11 2.21 5 -5 7 32.32 4.08 5 5 7 34.21 4.19 5 5 7 28.49 3.34 5 5 7 31.60 2.67 5 5 7 30.75 4.06 5 5 8 7.95 1.12 5 -5 8 8.84 2.40 5 5 8 8.95 2.49 5 5 8 9.76 2.62 5 5 8 11.41 1.80 5 5 8 8.98 2.00 5 5 9 468.42 11.37 5 -5 9 426.65 15.01 5 5 9 439.48 15.12 5 5 9 450.47 15.01 5 5 9 446.28 13.75 5 5 10 37.11 3.43 5 -5 10 39.83 4.85 5 5 10 39.52 4.94 5 5 10 37.60 4.36 5 5 10 39.07 4.64 5 5 11 150.42 7.17 5 -5 11 123.15 8.60 5 5 11 132.61 8.89 5 5 11 139.91 8.34 5 5 11 140.63 8.76 5 5 12 497.94 13.54 5 -5 12 474.68 17.30 5 5 12 495.28 17.54 5 5 12 482.27 16.54 5 5 12 486.97 16.17 5 5 13 89.14 6.07 5 -5 13 85.27 7.54 5 5 13 89.23 7.92 5 5 13 82.35 7.02 5 5 13 87.76 7.43 5 5 14 881.87 19.58 5 -5 14 799.00 23.75 5 5 14 821.52 22.73 5 5 14 851.23 24.49 5 5 14 868.60 23.10 5 5 15 301.42 11.97 5 -5 15 296.98 14.90 5 5 15 290.42 14.88 5 5 15 299.09 14.33 5 -5 15 294.36 14.70 5 5 16 403.65 14.35 5 -5 16 374.88 17.12 5 5 16 405.44 18.02 5 -5 16 415.24 17.90 5 5 16 409.17 17.10 5 5 17 200.34 10.54 5 -5 17 187.40 12.52 5 5 17 199.94 12.47 5 -5 17 202.19 12.91 5 5 18 2.84 1.73 5 -5 18 6.62 2.70 5 5 18 2.88 2.07 5 -5 18 3.62 2.09 5 5 19 3.56 1.75 5 -5 19 3.57 1.90 5 5 19 3.19 1.77 5 -5 19 3.61 2.51 5 5 20 21.43 4.16 5 5 20 18.50 4.54 5 -5 20 16.32 4.21 5 -5 20 17.26 4.54 5 5 21 4.35 2.70 5 -5 21 1.86 1.96 5 -5 21 1.86 1.87 5 5 22 0.31 1.84 5 -5 22 1.00 2.35 5 -5 22 1.26 1.91 5 5 23 15.33 4.74 5 -5 23 12.60 4.00 5 -5 23 16.52 4.74 5 5 24 4.29 2.45 5 -5 24 4.03 2.94 5 -5 24 8.07 3.75 5 -5 25 1.24 1.26 5 5 25 1.26 1.85 5 -5 25 2.52 1.30 5 5 25 -1.07 1.56 5 5 25 1.15 1.41 5 -5 25 3.17 2.62 5 5 25 5.10 3.26 5 5 26 44.95 5.10 5 -5 26 29.01 3.21 5 -5 26 40.90 4.23 5 5 26 42.01 4.39 5 5 26 38.80 3.82 5 5 26 37.66 4.05 5 -5 26 34.66 3.74 5 5 26 35.33 7.19 5 -5 26 31.21 6.89 5 5 27 33.21 4.49 5 -5 27 17.68 2.63 5 5 27 28.01 3.72 5 -5 27 23.59 3.30 5 5 27 24.23 3.17 5 -5 27 26.74 3.50 5 5 27 26.92 3.53 5 5 27 13.32 5.05 5 -5 27 24.33 7.11 5 5 28 127.97 8.41 5 -5 28 122.23 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3.47 5 7 -5 28.84 3.23 -5 7 5 25.73 4.80 5 -7 -4 368.54 10.64 -5 -7 4 367.70 12.20 -5 7 4 333.86 15.42 5 7 -4 363.50 11.54 -5 -7 3 56.74 4.72 5 -7 -3 57.74 4.44 5 7 -3 50.81 4.54 5 -7 -2 6.15 1.71 -5 -7 2 2.74 1.35 5 7 -2 3.45 1.63 -5 -7 1 133.06 7.01 5 -7 -1 142.66 7.53 5 7 -1 117.58 7.37 5 -7 0 433.31 13.36 -5 -7 0 421.14 12.13 5 7 0 435.42 14.23 -5 -7 -1 323.80 10.59 5 -7 1 347.38 12.38 5 7 1 315.78 12.43 5 -7 2 169.44 8.94 -5 -7 -2 158.28 7.33 5 7 2 165.14 9.37 -5 -7 -3 76.03 4.97 5 -7 3 82.51 6.42 5 7 3 80.13 6.69 5 7 3 71.69 3.62 5 7 3 62.81 3.45 -5 -7 -4 59.73 4.26 5 -7 4 59.84 5.69 5 7 4 46.28 3.33 5 7 4 50.54 3.15 5 7 4 59.09 5.84 5 7 4 56.73 6.22 5 -7 5 494.92 16.35 -5 -7 -5 492.47 11.64 5 7 5 507.25 17.10 5 7 5 461.57 9.81 5 7 5 477.54 17.56 5 -7 6 385.35 14.91 5 7 6 345.55 14.44 5 7 6 294.38 8.16 5 7 6 274.66 9.50 5 7 6 340.09 14.94 5 -7 7 5.23 1.95 5 7 7 7.97 1.88 5 7 7 10.13 1.65 5 7 7 5.52 2.31 5 7 7 8.21 2.85 5 -7 8 1148.72 26.91 5 7 8 1153.96 27.60 5 7 8 1088.44 27.00 5 7 8 1089.39 17.33 5 -7 9 56.31 6.16 5 7 9 54.65 6.41 5 7 9 50.62 3.98 5 7 9 43.88 4.64 5 7 9 52.81 6.25 5 -7 10 204.46 11.93 5 7 10 196.67 11.86 5 7 10 190.34 9.90 5 7 10 203.02 8.25 5 7 10 203.94 12.29 5 7 11 53.69 4.47 5 -7 11 52.55 6.24 5 7 11 45.58 5.16 5 7 11 47.40 6.08 5 7 11 49.57 6.30 5 7 12 14.36 2.52 5 -7 12 17.74 3.90 5 7 12 11.28 2.94 5 7 12 15.78 4.11 5 7 12 14.71 3.66 5 7 13 327.80 11.83 5 -7 13 312.27 15.70 5 7 13 319.64 16.25 5 7 13 287.81 14.81 5 7 13 295.84 13.73 5 7 14 25.97 3.63 5 -7 14 22.23 4.43 5 7 14 20.51 4.36 5 7 14 23.42 4.81 5 7 14 21.97 4.30 5 -7 14 14.90 3.39 5 7 15 710.83 18.71 5 -7 15 662.76 23.98 5 -7 15 639.20 20.98 5 7 15 672.73 22.28 5 7 15 601.47 22.39 5 7 16 37.29 4.62 5 -7 16 30.99 5.37 5 7 16 37.67 5.59 5 7 16 33.13 5.57 5 -7 16 29.34 4.65 5 7 17 129.76 8.64 5 -7 17 111.53 10.33 5 7 17 124.34 10.28 5 -7 17 110.64 9.25 5 7 17 110.92 10.02 5 7 18 5.32 2.13 5 7 18 9.92 3.56 5 -7 18 7.23 2.94 5 -7 18 4.83 2.81 5 7 19 2.48 2.29 5 -7 19 3.76 2.23 5 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28 36.86 4.04 5 7 28 36.86 4.12 5 7 28 41.68 5.14 5 7 29 80.10 6.47 5 -7 29 70.03 4.94 5 7 29 79.64 5.88 5 7 29 77.88 5.77 5 -7 29 71.25 5.55 5 7 29 73.59 6.63 5 7 30 6.60 2.46 5 -7 30 4.55 1.72 5 7 30 6.34 2.33 5 7 30 9.77 2.97 5 -7 30 4.70 1.96 5 -7 31 63.77 5.23 5 -7 31 68.03 4.88 5 7 31 72.50 6.36 5 -7 32 4.68 1.80 5 -7 32 4.28 1.93 5 7 32 3.66 2.60 5 7 32 4.17 2.28 5 -7 33 3.19 1.52 5 -7 33 3.50 1.73 5 7 33 4.55 2.64 5 7 33 4.60 2.20 5 -7 34 39.56 3.68 5 7 34 41.32 4.72 5 7 34 32.83 4.80 5 -7 34 38.22 3.93 5 7 35 7.09 2.56 5 7 35 9.66 2.89 5 -7 35 5.23 1.82 5 7 36 32.87 4.09 5 7 36 23.15 3.81 5 -7 36 24.98 3.03 5 7 37 1.40 1.90 5 7 37 1.12 1.79 5 -7 37 0.99 1.19 5 -7 37 1.13 1.37 5 7 38 1.43 1.81 5 7 38 -1.94 1.76 5 -7 38 2.33 1.31 5 -7 38 -0.35 1.39 5 -7 39 14.15 2.27 5 -7 39 12.05 2.02 5 7 39 17.12 3.01 5 -7 40 63.08 3.75 5 -7 40 72.24 4.28 5 7 40 67.39 4.73 5 -7 41 20.34 2.37 5 -7 41 15.19 1.86 5 -7 42 72.88 3.27 5 -7 42 80.42 3.77 5 7 42 80.95 4.39 5 7 43 0.76 1.18 -5 -9 45 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67.82 9.04 -5 9 15 72.60 7.02 -5 -9 15 81.84 8.48 -5 9 14 408.60 16.07 -5 9 14 373.38 20.41 -5 -9 14 362.65 17.33 -5 9 13 300.41 13.62 -5 9 13 307.64 18.48 -5 -9 13 334.02 16.24 -5 9 12 90.30 10.01 -5 9 12 101.81 7.72 -5 -9 12 84.88 8.01 -5 9 11 405.69 20.46 -5 -9 11 415.80 17.37 -5 9 10 142.38 12.04 -5 -9 10 155.77 10.43 -5 9 9 19.98 5.08 -5 -9 9 14.49 3.25 -5 9 8 495.37 21.93 -5 -9 8 505.38 17.83 -5 9 7 55.85 7.64 -5 -9 7 63.11 6.25 5 -9 -7 66.19 4.69 -5 9 6 422.80 19.69 -5 -9 6 435.14 15.66 5 -9 -6 450.89 12.69 -5 9 5 109.28 10.11 -5 -9 5 117.09 8.00 5 -9 -5 117.49 6.71 -5 9 4 338.18 17.56 5 -9 -4 339.34 11.77 -5 -9 4 349.64 13.48 5 9 -3 139.87 8.74 -5 -9 3 149.57 8.72 5 -9 -3 157.36 8.33 5 9 -2 49.16 5.41 5 -9 -2 53.47 5.03 -5 -9 2 50.57 5.02 5 9 -1 51.80 5.72 -5 -9 1 43.79 4.64 5 -9 -1 46.38 4.89 5 9 0 510.11 18.19 -5 -9 0 522.90 15.47 5 -9 0 548.71 16.95 5 9 1 25.37 4.30 5 -9 1 21.28 3.58 -5 -9 -1 21.04 3.37 5 9 2 201.50 11.98 -5 -9 -2 202.67 9.55 5 -9 2 209.16 11.12 5 9 3 163.10 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5 -3 16.93 2.61 -7 -5 2 405.27 11.17 7 -5 -2 391.97 11.19 7 -5 -2 408.85 11.60 7 5 -2 408.55 11.95 -7 -5 1 122.65 6.15 7 -5 -1 124.64 6.66 7 -5 -1 124.59 6.44 7 5 -1 131.74 7.18 7 -5 0 1759.63 24.51 -7 -5 0 1766.62 22.75 7 -5 0 1745.20 25.32 7 5 0 1755.31 25.86 7 -5 1 895.46 18.64 -7 -5 -1 866.63 15.66 7 -5 1 855.79 17.55 7 5 1 843.63 18.26 7 -5 2 1276.99 21.80 7 -5 2 1307.21 22.97 -7 -5 -2 1321.12 18.87 7 5 2 1196.81 22.15 7 5 3 61.65 2.49 7 -5 3 63.83 5.28 7 5 3 71.48 5.72 7 5 3 60.61 3.79 7 5 3 67.04 5.36 7 5 4 63.45 2.88 7 -5 4 68.31 5.61 7 5 4 64.47 5.44 7 5 4 65.97 4.19 7 5 4 62.65 4.10 7 5 4 71.82 5.68 7 5 5 201.75 5.66 7 5 5 211.14 7.18 7 5 5 222.71 9.84 7 5 5 210.86 9.97 7 5 5 198.16 7.70 7 5 6 98.44 4.34 7 -5 6 111.69 7.48 7 5 6 100.41 4.80 7 5 6 108.27 6.98 7 5 6 103.50 7.11 7 5 6 96.67 5.73 7 5 7 446.32 9.93 7 -5 7 475.95 15.80 7 5 7 431.31 9.66 7 5 7 449.50 14.22 7 5 7 451.98 15.09 7 5 7 432.20 12.54 7 5 8 7.79 1.57 7 -5 8 8.06 2.58 7 5 8 6.59 1.33 7 5 8 6.64 2.15 7 5 8 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26.34 3.25 7 7 2 27.81 2.18 7 7 2 34.70 4.63 7 7 2 32.01 1.88 -7 -7 -3 1106.31 19.30 7 -7 3 1105.09 24.14 7 7 3 1073.50 24.24 7 7 3 1039.12 25.20 7 -7 4 6.43 2.25 7 7 4 9.82 2.89 7 7 4 13.05 1.43 7 7 4 10.36 2.64 7 7 4 11.18 1.84 7 -7 5 6.52 2.29 7 7 5 4.81 2.22 7 7 5 8.60 2.90 7 7 5 11.04 2.04 7 7 5 5.24 1.10 7 7 6 11.30 1.69 7 -7 6 22.10 4.02 7 7 6 16.13 3.85 7 7 6 14.49 3.66 7 7 6 11.81 2.37 7 7 6 10.46 1.95 7 -7 7 0.73 1.49 7 7 7 1.37 0.89 7 7 7 1.32 1.09 7 7 7 1.33 0.84 7 7 7 1.22 1.86 7 7 7 0.69 1.90 7 7 8 63.96 4.03 7 -7 8 66.84 6.81 7 7 8 61.26 6.48 7 7 8 52.37 4.85 7 7 8 62.46 6.52 7 7 9 9.48 1.80 7 -7 9 13.09 3.55 7 7 9 8.88 3.06 7 7 9 10.19 3.10 7 7 9 9.03 2.43 7 7 10 11.55 2.07 7 -7 10 13.30 3.49 7 7 10 8.44 2.58 7 7 10 9.57 3.00 7 7 10 11.94 2.81 7 7 11 45.01 3.96 7 -7 11 50.68 6.44 7 7 11 41.18 5.06 7 7 11 45.59 6.21 7 7 11 37.96 5.42 7 7 12 64.88 4.97 7 7 12 64.33 7.32 7 7 12 58.13 6.65 7 7 12 55.72 5.95 7 -7 12 65.49 7.39 7 7 13 40.36 5.58 7 7 13 41.18 5.99 7 7 13 41.38 5.32 7 -7 13 42.21 6.06 7 7 14 346.88 17.56 7 7 14 311.92 15.68 7 7 14 318.21 14.92 7 -7 14 330.14 17.12 7 7 15 177.24 12.00 7 7 15 179.23 11.70 7 7 15 207.65 13.91 7 -7 15 208.60 12.95 7 -7 15 203.76 13.66 7 7 16 297.33 17.13 7 7 16 264.68 15.02 7 7 16 294.08 15.47 7 -7 16 272.69 15.20 7 -7 16 277.13 16.43 7 7 17 4.57 2.46 7 -7 17 0.63 1.57 7 -7 17 2.78 2.35 7 7 18 0.67 1.64 7 -7 18 -0.68 1.80 7 -7 18 1.04 1.88 7 7 19 198.68 14.00 7 -7 19 199.93 14.10 7 -7 19 198.74 15.19 7 7 20 34.29 6.39 7 -7 20 28.40 5.46 7 -7 20 25.48 5.67 7 7 21 112.63 11.41 7 -7 21 107.93 10.84 7 -7 21 96.64 11.11 7 7 22 29.87 6.17 7 -7 22 26.37 5.63 7 7 22 19.77 3.33 7 7 22 24.16 3.32 7 7 22 24.45 3.08 7 -7 22 22.68 5.58 7 -7 23 4.28 3.25 7 -7 23 1.61 1.47 7 7 23 1.17 1.69 7 -7 23 1.53 1.10 7 7 23 2.21 1.51 7 7 23 2.09 1.48 7 7 23 0.46 2.13 7 -7 23 -0.34 2.54 7 -7 24 15.16 4.91 7 -7 24 16.24 2.78 7 7 24 18.47 3.37 7 -7 24 14.23 2.30 7 7 24 17.26 2.91 7 7 24 17.18 2.82 7 7 24 13.65 4.73 7 -7 24 14.90 4.73 7 -7 25 5.49 2.51 7 -7 25 4.99 1.90 7 7 25 1.66 1.83 7 -7 25 4.55 1.46 7 7 25 4.25 2.12 7 7 25 6.12 2.18 7 7 25 5.94 2.20 7 -7 25 3.13 2.68 7 7 25 6.86 3.59 7 7 26 116.13 8.01 7 -7 26 116.82 6.25 7 7 26 123.26 7.57 7 7 26 123.38 6.75 7 -7 26 107.31 6.60 7 7 26 122.30 7.01 7 7 26 109.11 12.63 7 7 27 11.89 3.14 7 -7 27 3.74 1.54 7 7 27 7.52 2.41 7 7 27 8.06 2.35 7 7 27 6.14 2.20 7 -7 27 6.03 2.03 7 7 28 230.62 10.39 7 -7 28 247.67 9.21 7 -7 28 230.70 9.57 7 7 28 242.30 10.11 7 7 28 206.30 10.70 7 7 29 2.45 2.18 7 7 29 4.49 2.35 7 -7 29 2.78 1.60 7 7 29 4.22 1.79 7 -7 29 4.34 1.97 7 -7 30 67.23 4.87 7 -7 30 58.48 4.91 7 7 30 52.37 5.51 7 7 30 62.29 5.67 7 -7 31 0.10 1.34 7 -7 31 2.34 1.43 7 7 31 -0.75 1.83 7 -7 32 2.44 1.53 7 -7 32 1.87 1.50 7 7 32 3.99 2.71 7 7 32 5.57 2.34 7 -7 33 9.48 2.05 7 -7 33 8.78 2.11 7 7 33 8.93 3.08 7 7 33 8.85 2.72 7 -7 34 6.37 1.79 7 -7 34 5.67 1.87 7 7 34 11.70 3.22 7 7 34 11.44 2.91 7 -7 35 7.10 1.95 7 7 35 3.40 2.06 7 7 35 6.04 2.34 7 -7 36 0.71 1.19 7 7 36 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24 6.32 3.44 -7 9 24 11.77 3.81 -7 -9 23 18.76 5.43 -7 9 23 32.30 5.89 -7 -9 22 204.81 15.55 -7 9 22 195.32 13.59 -7 9 22 193.03 17.24 -7 9 21 181.00 16.36 -7 9 21 212.64 13.90 -7 -9 20 110.78 11.08 -7 9 20 83.82 8.49 -7 9 20 89.63 11.48 -7 -9 19 596.23 24.56 -7 9 19 637.76 22.80 -7 9 19 591.63 28.33 -7 -9 18 -0.34 2.64 -7 9 18 8.54 3.00 -7 9 18 6.98 4.44 -7 -9 17 597.56 23.50 -7 9 17 561.00 26.42 -7 9 17 589.33 21.03 -7 -9 16 49.52 6.65 -7 9 16 43.56 7.71 -7 9 16 46.89 5.86 -7 -9 15 129.96 10.57 -7 9 15 162.29 10.75 -7 9 15 149.74 13.38 -7 -9 14 576.29 21.68 -7 9 14 577.86 19.73 -7 9 14 552.25 24.94 -7 -9 13 15.01 3.73 -7 9 13 9.25 2.72 -7 9 13 15.07 4.76 -7 -9 12 135.57 10.02 -7 9 12 136.61 12.09 -7 -9 11 105.63 8.71 -7 9 11 102.84 10.58 -7 -9 10 20.02 3.78 -7 9 10 21.04 5.27 -7 -9 9 36.04 5.00 -7 9 9 38.87 6.55 -7 -9 8 47.89 5.51 7 -9 -8 52.27 4.26 -7 9 8 45.97 6.89 7 -9 -7 112.54 6.41 -7 -9 7 108.61 8.10 7 9 -7 107.49 6.95 -7 9 7 116.59 10.59 7 -9 -6 2.42 1.47 -7 -9 6 1.95 1.66 -7 9 6 1.56 3.12 7 9 -6 4.27 2.03 -7 -9 5 384.84 14.57 7 -9 -5 371.86 12.58 7 9 -5 391.64 14.12 -7 9 5 361.27 18.33 7 -9 -4 6.28 1.85 -7 -9 4 3.53 1.73 7 9 -4 5.92 2.23 -7 9 4 5.82 3.41 -7 -9 3 454.87 15.37 7 -9 -3 440.56 14.57 7 9 -3 463.83 16.46 -7 9 3 430.91 19.66 -7 -9 2 133.53 8.31 7 -9 -2 135.73 8.41 7 9 -2 131.24 9.03 7 -9 -1 159.07 9.31 -7 -9 1 156.37 8.90 7 9 -1 174.25 10.56 7 -9 0 321.77 13.54 -7 -9 0 295.83 12.12 7 9 0 302.88 14.15 -7 -9 -1 3.25 1.44 7 -9 1 2.49 1.58 7 9 1 2.24 1.83 -7 -9 -2 602.60 16.91 7 -9 2 640.17 20.12 7 9 2 653.96 21.51 -7 -9 -3 5.68 1.89 7 -9 3 4.55 2.11 7 9 3 10.03 3.65 7 9 3 4.09 2.40 7 -9 4 185.74 11.49 -7 -9 -4 189.89 9.04 7 9 4 177.60 12.09 7 9 4 205.24 12.46 7 -9 5 158.75 10.79 7 9 5 152.45 10.92 7 9 5 140.35 10.76 7 -9 6 13.10 3.28 7 9 6 18.17 4.19 7 9 6 18.93 4.33 7 -9 7 169.71 11.59 7 9 7 174.23 12.17 7 9 7 151.09 11.35 7 -9 8 2.00 1.65 7 9 8 0.88 1.89 7 9 8 2.33 2.32 7 -9 9 251.08 14.65 7 9 9 275.24 15.52 7 9 9 239.42 14.49 7 -9 10 12.53 3.59 7 9 10 8.69 3.26 7 9 10 12.29 3.83 7 -9 11 498.20 21.30 7 9 11 509.72 21.98 7 -9 12 1.46 2.08 7 9 12 2.19 2.06 7 9 12 2.29 2.11 7 -9 13 381.14 19.54 7 9 13 377.64 19.84 7 9 13 332.45 17.93 7 -9 13 347.47 15.31 7 -9 14 234.15 15.64 7 9 14 206.10 14.41 7 9 14 202.98 12.41 7 -9 14 184.86 11.39 7 9 15 87.76 8.46 7 9 15 97.35 10.15 7 -9 15 108.91 8.93 7 -9 16 187.90 14.52 7 9 16 183.60 12.65 7 9 16 170.98 13.48 7 -9 17 4.75 3.20 7 9 17 0.44 2.42 7 9 17 4.82 2.61 7 -9 18 56.90 8.54 7 9 18 55.75 7.43 7 -9 19 96.33 11.55 7 9 20 242.59 9.86 7 -9 20 296.65 9.09 7 -9 20 273.24 19.51 7 9 20 218.69 10.15 7 -9 20 242.19 10.11 7 9 21 65.14 5.36 7 -9 21 41.89 3.62 7 -9 21 51.97 8.90 7 9 21 73.02 6.21 7 -9 21 64.83 5.48 7 9 22 55.04 5.06 7 -9 22 66.90 4.55 7 -9 22 39.26 7.93 7 9 22 51.38 5.26 7 -9 22 50.85 4.96 7 9 23 -1.52 2.09 7 -9 23 1.48 1.22 7 -9 23 0.06 1.96 7 9 23 -1.15 2.13 7 -9 23 1.30 1.56 7 9 24 27.53 4.23 7 -9 24 18.27 2.63 7 9 24 22.16 3.52 7 -9 24 20.37 3.15 7 -9 24 15.03 5.36 7 9 25 22.23 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46.91 7.83 -8 8 25 49.97 7.38 -8 -8 24 37.00 6.70 -8 8 24 39.38 6.45 -8 -8 23 -1.01 2.10 -8 8 23 2.08 2.09 -8 -8 22 67.78 8.83 -8 8 22 98.39 9.59 -8 -8 21 44.41 6.95 -8 8 21 36.24 7.11 -8 8 21 36.51 5.73 -8 -8 20 377.26 19.37 -8 8 20 371.13 21.67 -8 8 20 420.88 18.65 -8 -8 19 46.57 6.71 -8 8 19 27.92 6.10 -8 8 19 31.16 5.08 -8 -8 18 805.65 26.81 -8 8 18 831.69 24.92 -8 8 18 756.49 29.93 -8 -8 17 101.91 9.27 -8 8 17 79.06 7.64 -8 8 17 81.44 9.84 -8 -8 16 476.46 19.54 -8 8 16 509.82 18.81 -8 8 16 485.77 23.19 -8 -8 15 413.80 17.86 -8 8 15 393.61 20.28 -8 8 15 434.03 17.05 -8 -8 14 16.93 3.74 -8 8 14 19.81 3.71 -8 8 14 23.51 5.43 -8 -8 13 450.32 17.75 -8 8 13 436.60 20.60 -8 -8 12 46.00 5.68 -8 8 12 42.29 6.67 -8 -8 11 34.79 4.81 -8 8 11 38.92 6.38 -8 -8 10 56.32 5.94 8 8 -10 57.34 4.31 -8 8 10 57.25 7.46 8 -8 -9 6.98 1.55 -8 -8 9 3.01 1.71 8 8 -9 2.64 1.47 -8 8 9 4.70 3.07 8 -8 -8 9.22 1.74 -8 -8 8 9.94 2.73 8 8 -8 6.27 1.87 -8 8 8 6.41 3.34 -8 -8 7 168.37 9.57 8 -8 -7 166.92 7.62 -8 8 7 163.86 11.79 -8 -8 6 4.52 1.87 8 -8 -6 5.10 1.63 -8 8 6 7.97 3.73 8 8 -6 5.47 1.90 -8 -8 5 105.02 7.33 8 -8 -5 94.97 6.21 8 8 -5 106.09 7.09 -8 8 5 100.06 9.06 8 -8 -4 80.64 5.91 -8 -8 4 82.29 6.45 8 8 -4 83.94 6.58 -8 8 4 75.26 8.09 -8 -8 3 8.11 2.27 8 -8 -3 7.06 1.99 8 8 -3 6.26 2.18 -8 8 3 9.31 3.45 8 -8 -2 4.07 1.62 -8 -8 2 4.01 1.79 8 8 -2 5.34 2.01 8 -8 -1 15.77 3.04 -8 -8 1 14.86 2.79 8 8 -1 17.49 3.35 8 -8 0 314.23 12.98 -8 -8 0 295.98 11.65 8 8 0 297.48 13.22 8 -8 1 354.04 14.02 -8 -8 -1 328.07 12.07 8 8 1 344.64 14.55 -8 -8 -2 1035.88 21.17 8 -8 2 1047.50 24.80 8 8 2 1025.83 25.21 -8 -8 -3 223.84 9.57 8 -8 3 215.47 11.73 8 8 3 239.27 12.47 8 8 3 228.18 12.75 8 -8 4 895.04 24.08 8 8 4 886.67 24.09 8 8 4 825.27 24.06 8 -8 5 90.64 8.04 8 8 5 58.16 4.43 8 8 5 66.77 5.21 8 8 5 79.75 7.53 8 8 5 74.50 7.53 8 -8 6 264.16 13.64 8 8 6 254.19 13.54 8 8 6 237.67 9.37 8 8 6 241.24 9.54 8 -8 7 459.12 18.22 8 8 7 420.46 17.54 8 8 7 446.99 17.96 8 -8 8 152.63 10.77 8 8 8 144.21 10.54 8 8 8 142.26 8.16 8 8 8 160.70 11.11 8 -8 9 257.25 14.44 8 8 9 252.63 14.06 8 8 9 211.72 12.71 8 8 9 208.72 10.39 8 -8 10 120.77 10.05 8 8 10 127.36 10.15 8 8 10 116.75 8.03 8 8 10 116.61 9.63 8 -8 11 61.21 7.39 8 8 11 62.61 7.42 8 8 11 52.97 5.64 8 8 11 53.81 6.73 8 -8 12 170.04 12.34 8 8 12 153.87 11.16 8 8 12 179.63 12.67 8 8 12 169.09 10.58 8 -8 13 60.72 7.61 8 8 13 72.31 8.19 8 8 13 67.58 6.94 8 8 13 61.66 7.33 8 -8 14 273.87 16.43 8 8 14 281.00 16.70 8 8 14 225.47 14.01 8 8 14 243.82 13.59 8 -8 15 319.01 18.22 8 8 15 343.13 18.83 8 8 15 314.65 16.02 8 8 15 290.21 16.20 8 -8 15 304.88 15.92 8 -8 16 79.86 9.37 8 8 16 72.29 7.98 8 8 16 65.93 7.98 8 -8 16 77.63 8.37 8 -8 17 81.90 9.76 8 8 17 94.22 9.41 8 -8 17 82.41 8.89 8 -8 18 25.40 5.77 8 8 18 29.52 5.53 8 -8 18 27.03 5.33 8 -8 19 8.60 3.31 8 8 19 13.81 4.25 8 -8 19 4.11 2.53 8 8 20 218.30 9.79 8 8 20 195.54 14.69 8 -8 20 189.22 14.11 8 -8 20 180.69 15.59 8 8 21 41.47 7.15 8 -8 21 26.79 5.61 8 -8 21 24.07 3.41 8 8 21 18.99 3.29 8 -8 21 38.13 3.35 8 8 21 25.88 3.55 8 8 21 28.85 3.41 8 -8 21 32.11 7.06 8 8 22 90.54 10.68 8 -8 22 74.21 9.61 8 -8 22 86.64 6.30 8 8 22 80.96 6.53 8 -8 22 87.01 5.18 8 8 22 87.61 6.15 8 8 22 83.09 5.69 8 -8 22 72.19 10.39 8 -8 23 21.35 5.99 8 -8 23 25.75 3.37 8 8 23 19.71 3.34 8 -8 23 30.52 3.14 8 8 23 21.07 3.22 8 8 23 26.31 3.41 8 -8 24 11.36 4.86 8 -8 24 11.91 2.51 8 8 24 12.41 2.85 8 -8 24 12.96 2.29 8 8 24 14.28 2.88 8 8 24 12.36 2.66 8 8 24 9.38 4.01 8 8 25 130.44 7.72 8 -8 25 128.70 6.47 8 8 25 134.36 8.54 8 -8 25 126.17 7.21 8 8 26 10.10 2.69 8 -8 26 2.83 1.50 8 8 26 11.95 3.18 8 -8 26 5.12 2.14 8 8 27 375.53 13.72 8 -8 27 378.24 11.32 8 -8 27 348.10 11.94 8 8 27 338.43 13.67 8 8 28 4.57 2.24 8 -8 28 0.92 1.39 8 8 28 6.08 2.65 8 -8 28 0.07 1.58 8 8 29 219.07 10.29 8 -8 29 218.48 8.63 8 -8 29 193.05 8.82 8 8 29 182.44 10.24 8 8 30 -0.53 1.82 8 -8 30 1.58 1.41 8 -8 30 -0.10 1.41 8 -8 31 8.26 2.18 8 -8 31 11.11 2.25 8 8 31 5.77 2.47 8 -8 32 3.31 1.60 8 -8 32 3.43 1.68 8 8 32 5.24 2.66 8 8 32 4.21 2.37 8 -8 33 18.63 2.54 8 -8 33 14.00 2.48 8 8 33 7.99 2.91 8 8 33 10.87 2.82 8 -8 34 7.51 1.85 8 8 34 10.50 2.73 8 8 34 10.44 2.94 8 -8 34 6.78 1.88 8 8 35 15.30 2.91 8 8 35 12.02 2.88 8 -8 35 16.95 2.51 8 8 36 -0.69 1.84 8 8 36 3.89 1.87 8 -8 36 1.16 1.31 8 8 37 1.43 1.55 8 8 37 2.15 1.54 8 -8 37 2.33 1.20 8 -8 37 0.23 1.25 8 -8 38 19.09 2.53 8 -8 38 15.93 2.02 8 8 38 19.17 2.74 8 -8 39 -0.86 1.00 8 -8 39 -0.46 1.31 8 8 39 0.48 1.42 8 -8 40 17.97 2.03 8 -8 40 16.29 1.61 8 8 40 17.17 2.26 8 8 41 9.60 1.63 8 -8 41 4.83 1.13 -8 -10 45 0.54 0.90 -8 10 44 3.88 1.63 -8 -10 44 6.83 1.60 -8 10 43 6.74 2.60 -8 10 43 4.45 1.88 -8 -10 42 15.46 2.41 -8 10 42 7.83 2.42 -8 10 42 12.62 3.00 -8 -10 41 3.29 1.80 -8 10 41 -2.21 2.20 -8 10 41 2.01 2.52 -8 -10 40 31.00 3.60 -8 10 40 18.94 3.76 -8 10 40 23.32 3.66 -8 -10 39 0.34 1.71 -8 10 39 -0.49 2.32 -8 10 39 0.03 2.39 -8 -10 38 25.17 3.58 -8 10 38 13.95 3.69 -8 10 38 22.66 3.86 -8 -10 37 5.67 2.30 -8 10 37 0.87 2.22 -8 10 37 0.76 2.47 -8 10 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118.25 6.71 -11 5 6 1671.98 26.89 11 -5 -6 1645.38 25.17 -11 -5 6 1656.34 26.61 -11 5 5 108.36 6.86 -11 -5 5 94.77 6.34 11 -5 -5 111.59 6.68 -11 5 4 1879.28 27.98 11 -5 -4 1841.77 27.14 -11 -5 4 1876.22 27.49 -11 5 3 597.78 15.81 -11 -5 3 577.95 14.99 11 -5 -3 598.17 15.75 11 5 -2 1207.32 23.12 -11 5 2 1259.82 23.11 11 -5 -2 1236.80 22.88 11 5 -1 632.97 17.02 11 -5 -1 651.02 16.77 11 5 0 163.46 8.08 11 5 0 152.18 8.65 11 -5 0 169.82 8.78 11 5 1 33.29 4.21 11 5 1 35.07 3.79 11 -5 1 39.46 4.40 11 5 2 255.10 11.52 11 5 2 271.80 10.47 11 -5 2 295.65 12.67 11 5 2 273.27 10.23 11 -5 2 291.85 11.89 11 5 3 146.26 8.91 11 5 3 144.45 7.69 11 -5 3 148.22 9.20 11 5 3 147.02 7.48 11 -5 3 152.31 8.77 11 5 4 495.00 14.06 11 5 4 487.70 16.40 11 -5 4 513.66 17.38 11 5 4 492.41 13.47 11 -5 4 522.88 16.35 11 5 5 69.15 6.41 11 5 5 67.98 5.30 11 5 5 68.49 5.04 11 -5 5 79.63 7.12 11 -5 5 74.99 6.42 11 5 6 3.42 1.57 11 5 6 0.42 1.78 11 -5 6 0.21 1.65 11 5 6 1.22 0.93 11 5 7 245.22 12.42 11 5 7 251.94 10.34 11 5 7 233.76 10.28 11 5 7 266.99 9.52 11 5 8 104.77 6.79 11 5 8 99.95 8.16 11 5 8 97.66 6.91 11 5 8 98.18 5.66 11 -5 8 96.00 8.28 11 5 9 413.26 16.56 11 5 9 403.09 13.67 11 5 9 422.00 14.95 11 5 10 166.38 10.73 11 5 10 166.04 9.07 11 5 10 168.30 9.73 11 -5 10 154.22 10.88 11 5 11 26.74 3.98 11 5 11 25.53 4.58 11 5 11 23.76 3.92 11 -5 11 32.07 5.24 11 5 12 308.24 15.23 11 5 12 298.75 13.95 11 -5 12 297.21 15.87 11 5 13 4.58 2.47 11 5 13 2.87 1.92 11 -5 13 1.06 1.50 11 5 14 2.30 2.02 11 5 14 0.28 1.58 11 -5 14 0.80 1.82 11 5 15 36.85 5.80 11 5 15 36.54 5.64 11 -5 15 41.44 6.58 11 5 16 48.62 6.99 11 5 16 43.37 6.18 11 -5 16 41.60 6.76 11 5 17 110.90 10.80 11 5 17 90.28 9.30 11 -5 17 93.99 10.66 11 -5 17 101.80 10.85 11 5 18 20.95 5.12 11 5 18 20.63 4.71 11 -5 18 23.38 5.83 11 -5 18 20.10 4.83 11 5 19 21.59 5.41 11 5 19 16.02 4.40 11 -5 19 16.53 5.04 11 -5 19 18.60 5.09 11 5 20 28.17 5.86 11 -5 20 25.25 6.30 11 -5 20 25.27 6.05 11 5 21 414.41 22.27 11 -5 21 404.29 23.88 11 -5 21 370.75 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7 28 123.28 7.79 -11 7 28 123.81 7.07 -11 -7 28 118.84 7.07 -11 -7 28 140.12 9.05 -11 7 28 134.36 9.03 -11 -7 28 95.75 11.55 -11 7 27 -1.25 2.19 -11 -7 27 1.70 2.27 -11 7 26 2.68 2.55 -11 -7 26 1.56 2.40 -11 7 25 79.07 9.17 -11 -7 25 79.38 9.96 -11 7 24 144.18 12.07 -11 -7 24 130.60 12.34 -11 7 23 104.47 10.08 -11 -7 23 116.26 11.34 -11 7 22 72.18 8.21 -11 -7 22 67.97 8.43 -11 7 21 -0.05 1.70 -11 -7 21 0.58 1.65 -11 7 20 3.69 3.39 -11 7 20 -0.55 1.55 -11 -7 20 0.46 1.59 -11 7 19 73.34 9.14 -11 7 19 68.88 7.43 -11 -7 19 80.52 8.63 -11 7 18 6.58 2.54 -11 7 18 6.93 3.22 -11 -7 18 4.81 2.46 -11 7 17 6.75 2.71 -11 7 17 9.29 3.55 -11 -7 17 7.98 2.87 -11 7 16 2.67 2.00 -11 7 16 2.60 2.64 -11 -7 16 2.10 1.61 -11 7 15 50.56 7.04 -11 7 15 46.50 5.75 -11 -7 15 45.49 5.91 -11 7 14 8.46 3.33 -11 -7 14 4.29 1.95 -11 7 13 322.31 16.54 -11 -7 13 345.45 15.16 11 -7 -13 350.62 11.23 11 7 -12 317.86 10.39 -11 7 12 297.16 15.44 -11 -7 12 280.95 13.37 11 -7 -12 303.82 10.67 11 7 -11 202.85 8.70 -11 7 11 179.69 11.76 11 -7 -11 188.09 7.36 -11 -7 11 196.23 11.08 11 -7 -11 185.15 8.49 11 7 -10 1156.12 21.65 -11 7 10 1145.46 28.91 -11 -7 10 1125.91 25.82 11 -7 -10 1174.85 19.32 11 -7 -10 1113.11 21.15 11 7 -9 5.84 2.14 -11 7 9 7.14 3.14 11 -7 -9 4.95 1.57 -11 -7 9 4.94 2.31 11 -7 -9 3.75 1.53 -11 7 8 1687.40 34.06 11 7 -8 1698.39 27.60 11 -7 -8 1676.24 25.21 11 -7 -8 1644.47 26.55 -11 -7 8 1686.60 30.55 -11 7 7 58.86 6.55 11 7 -7 52.59 5.10 11 -7 -7 55.44 4.90 11 -7 -7 54.94 5.04 -11 -7 7 38.22 4.80 -11 7 6 989.13 25.48 11 7 -6 961.68 21.69 11 -7 -6 991.29 20.67 -11 -7 6 993.07 22.74 11 -7 -6 967.32 20.89 11 7 -5 854.55 20.78 -11 7 5 876.71 24.00 -11 -7 5 826.10 20.67 11 -7 -5 865.05 20.10 11 -7 -5 853.84 19.63 11 7 -4 190.03 10.08 -11 7 4 207.88 11.76 11 -7 -4 202.14 9.94 -11 -7 4 222.16 10.53 11 -7 -4 208.05 10.13 11 7 -3 2373.56 35.66 -11 7 3 2478.34 40.30 11 -7 -3 2401.75 34.56 -11 -7 3 2393.62 33.95 11 -7 -3 2415.69 34.50 11 7 -2 7.90 2.69 11 -7 -2 16.22 3.35 11 -7 -2 16.29 3.38 -11 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11 224.84 11.91 11 7 11 234.68 13.95 11 -7 11 253.87 15.11 11 7 12 56.07 7.16 11 7 12 55.80 6.28 11 7 12 59.12 6.39 11 -7 12 53.64 7.28 11 7 13 159.77 10.79 11 7 13 180.51 13.00 11 7 13 162.34 11.02 11 -7 13 180.25 13.46 11 7 14 98.32 9.82 11 7 14 95.14 8.69 11 -7 14 91.30 9.85 11 7 15 88.39 9.66 11 7 15 85.57 8.49 11 -7 15 81.58 9.58 11 -7 16 19.75 5.11 11 7 16 22.16 5.21 11 7 16 19.62 4.27 11 -7 16 18.56 4.73 11 7 17 245.72 17.04 11 7 17 233.80 15.03 11 -7 17 224.16 16.14 11 -7 17 231.94 16.99 11 7 18 5.91 2.89 11 7 18 6.74 3.32 11 -7 18 3.98 2.75 11 -7 18 8.48 3.85 11 7 19 38.09 6.44 11 -7 19 31.64 6.54 11 -7 19 32.50 6.82 11 7 20 59.57 8.40 11 -7 20 53.65 8.44 11 7 20 72.45 5.81 11 -7 20 55.58 3.99 11 7 20 70.01 5.24 11 7 20 64.30 4.76 11 -7 20 53.57 9.01 11 -7 21 14.01 4.92 11 -7 21 15.80 2.60 11 7 21 40.84 4.77 11 -7 21 13.52 2.22 11 7 21 31.72 3.68 11 7 21 22.55 3.13 11 7 21 12.57 4.38 11 -7 21 10.61 4.32 11 -7 22 99.56 6.07 11 7 22 114.54 7.71 11 -7 22 113.00 5.90 11 7 22 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9 -3 2.01 1.77 11 -9 -2 581.77 19.05 -11 -9 2 564.49 18.22 11 9 -2 565.38 19.49 -11 9 2 575.62 22.59 11 -9 -1 2.93 1.74 -11 -9 1 2.13 1.48 11 9 -1 -0.64 2.57 11 -9 0 177.05 11.05 -11 -9 0 180.22 10.02 11 9 0 171.78 11.10 11 -9 1 -0.21 1.78 11 9 1 3.11 2.39 11 -9 2 67.22 7.18 11 9 2 60.44 6.85 11 9 2 58.86 6.92 11 -9 3 15.55 3.66 11 9 3 12.48 2.81 11 9 3 14.74 3.74 11 9 3 12.78 3.52 11 -9 4 280.32 14.89 11 9 4 289.05 15.33 11 9 4 248.42 11.46 11 9 4 265.05 14.43 11 -9 5 181.41 12.34 11 9 5 147.26 10.82 11 9 5 163.29 11.51 11 -9 6 402.32 18.65 11 9 6 428.38 18.97 11 9 6 363.32 17.01 11 -9 7 287.28 16.07 11 9 7 237.69 13.84 11 9 7 269.23 15.26 11 -9 8 30.43 5.38 11 9 8 35.31 5.80 11 9 8 33.53 5.46 11 -9 9 371.06 18.96 11 9 9 311.36 16.06 11 9 9 367.87 18.60 11 -9 10 12.28 3.82 11 9 10 13.30 3.81 11 9 10 12.62 3.61 11 -9 11 203.94 14.74 11 9 11 169.24 12.09 11 9 11 198.95 14.27 11 -9 12 177.91 14.05 11 9 12 153.45 11.65 11 9 12 182.48 13.96 11 -9 13 15.45 4.45 11 9 13 20.23 5.25 11 9 13 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15.63 2.77 -11 -11 29 17.21 3.37 -11 11 29 21.62 4.21 -11 -11 29 18.39 2.95 -11 -11 28 0.77 1.01 -11 -11 28 0.00 1.45 -11 11 28 -3.12 2.79 -11 -11 28 -1.17 2.68 -11 11 28 2.41 2.62 -11 -11 28 0.81 1.75 -11 11 27 75.53 7.01 -11 -11 27 58.36 4.82 -11 -11 27 62.21 6.66 -11 11 27 58.85 6.59 -11 -11 27 79.27 6.60 -11 11 27 62.58 5.01 -11 -11 27 62.49 4.33 -11 -11 26 0.42 2.31 -11 -11 26 7.10 3.20 -11 11 26 2.65 2.57 -11 -11 26 0.03 1.08 -11 11 26 1.38 2.49 -11 -11 26 0.91 1.46 -11 11 26 -0.01 2.36 -11 11 26 -3.37 2.01 -11 -11 25 87.41 11.51 -11 11 25 93.05 7.49 -11 -11 25 86.07 5.84 -11 11 25 81.35 7.59 -11 -11 25 82.02 7.38 -11 11 25 72.16 9.49 -11 11 25 83.75 5.78 -11 -11 24 6.31 3.72 -11 -11 24 -0.59 2.14 -11 11 24 1.38 2.47 -11 11 24 1.27 2.14 -11 -11 24 2.03 1.59 -11 11 24 9.56 4.08 -11 11 24 3.14 1.53 -11 -11 23 95.84 11.61 -11 11 23 106.84 7.62 -11 11 23 84.98 7.71 -11 -11 23 98.03 6.21 -11 11 23 88.76 10.13 -11 11 23 100.70 13.60 -11 11 23 97.32 6.23 -11 -11 22 7.86 3.45 -11 11 22 27.42 4.27 -11 11 22 26.11 4.59 -11 -11 22 23.62 3.23 -11 11 22 10.15 2.14 -11 11 22 6.32 3.35 -11 11 22 8.60 5.04 -11 11 21 137.10 8.34 -11 11 21 174.24 13.59 -11 11 21 178.02 17.59 -11 -11 21 174.14 15.13 -11 11 20 40.80 6.77 -11 11 20 50.19 9.78 -11 -11 20 56.00 8.50 -11 11 19 69.40 8.57 -11 11 19 85.35 11.99 -11 -11 19 78.20 9.82 -11 11 18 1.01 2.27 -11 11 18 -0.28 2.89 -11 -11 18 2.32 2.55 -11 11 17 0.74 3.29 -11 11 17 0.07 1.47 -11 -11 17 1.15 1.96 -11 11 16 96.76 9.53 -11 11 16 106.31 12.58 -11 -11 16 104.16 10.68 -11 11 15 1.44 1.98 -11 11 15 2.00 2.98 -11 -11 15 0.89 1.94 -11 11 14 116.55 12.86 -11 -11 14 110.85 10.49 -11 11 13 0.11 2.78 -11 -11 13 -1.65 2.34 -11 11 12 25.63 6.00 -11 -11 12 28.26 5.26 -11 11 11 27.12 6.28 -11 -11 11 24.84 4.90 -11 11 10 16.66 5.40 -11 -11 10 8.93 2.90 -11 11 9 102.28 11.37 -11 -11 9 94.65 8.98 11 11 -8 37.02 5.05 -11 11 8 35.44 6.74 -11 -11 8 26.29 4.59 11 11 -7 115.02 9.08 -11 11 7 131.20 12.64 -11 -11 7 123.73 9.94 11 -11 -7 131.63 8.88 -11 11 6 40.20 7.29 11 11 -6 38.99 5.27 -11 -11 6 34.92 5.28 11 -11 -6 38.68 5.11 11 11 -5 63.37 7.06 -11 11 5 67.19 8.99 -11 -11 5 58.92 6.80 11 -11 -5 66.38 6.75 -11 11 4 13.50 4.47 11 11 -4 18.45 4.01 11 -11 -4 18.57 3.64 -11 -11 4 16.97 3.67 11 11 -3 128.36 10.50 -11 11 3 136.18 12.36 -11 -11 3 114.30 9.09 11 -11 -3 124.68 9.61 -11 11 2 1.68 2.76 11 11 -2 5.46 2.62 -11 -11 2 2.08 1.69 11 -11 -2 2.75 1.58 11 11 -1 43.21 6.43 -11 11 1 45.25 7.08 -11 -11 1 36.58 5.11 11 -11 -1 37.28 5.49 11 11 0 131.50 11.11 11 -11 0 122.74 10.04 -11 -11 0 119.85 9.15 11 11 1 6.48 3.07 11 11 1 2.48 2.22 11 -11 1 5.82 2.23 11 11 2 144.35 12.12 11 11 2 128.13 11.17 11 -11 2 147.00 11.40 11 11 3 3.59 2.39 11 11 3 1.96 2.19 11 -11 3 1.54 1.63 11 11 4 9.05 3.26 11 11 4 11.41 4.03 11 -11 4 11.74 3.55 11 11 5 -0.58 2.29 11 11 5 1.62 2.35 11 -11 5 1.66 1.84 11 11 6 3.30 2.31 11 11 6 7.37 3.05 11 -11 6 5.66 2.77 11 11 7 95.73 10.37 11 11 7 81.30 9.13 11 -11 7 99.68 10.25 11 11 8 0.35 3.32 11 11 8 6.36 3.36 11 -11 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5.90 2.57 13 7 -6 7.16 2.60 13 -7 -5 3.77 1.91 -13 -7 5 1.01 1.39 13 -7 -5 1.32 1.48 -13 7 5 1.59 2.07 13 7 -5 2.69 2.11 13 -7 -4 17.06 3.32 13 -7 -4 11.55 2.76 -13 -7 4 14.50 2.98 -13 7 4 13.89 3.51 13 7 -4 14.64 3.35 13 -7 -3 259.16 12.21 -13 -7 3 240.48 11.21 13 -7 -3 246.02 11.72 13 7 -3 247.36 12.24 -13 7 3 247.52 12.41 -13 -7 2 13.42 2.87 13 -7 -2 17.17 3.50 13 -7 -2 14.55 3.09 -13 7 2 16.13 3.59 13 7 -2 14.52 3.19 13 -7 -1 968.14 24.40 13 -7 -1 976.76 23.93 13 7 -1 969.48 24.64 -13 7 1 1002.05 25.14 13 7 -1 933.98 22.52 13 -7 0 359.70 15.24 13 -7 0 366.72 14.87 13 7 0 348.60 15.15 13 7 0 336.74 13.36 13 7 1 505.48 16.26 13 -7 1 524.24 18.75 13 -7 1 517.21 17.95 13 7 1 518.38 18.57 13 7 1 511.74 17.35 13 7 2 103.66 7.40 13 -7 2 101.12 8.53 13 7 2 102.95 8.59 13 7 2 88.04 5.23 13 7 2 102.37 7.71 13 -7 3 161.95 10.81 13 7 3 152.84 8.77 13 7 3 156.97 10.56 13 7 3 128.59 6.69 13 7 3 155.09 9.33 13 7 4 31.82 4.00 13 -7 4 33.17 5.28 13 7 4 29.82 4.93 13 7 4 31.76 4.37 13 7 4 26.02 3.22 13 -7 5 138.90 10.43 13 7 5 146.60 8.38 13 7 5 144.82 9.00 13 7 5 151.87 10.75 13 7 5 137.18 7.56 13 -7 6 510.29 20.41 13 7 6 503.08 19.69 13 7 6 480.43 16.49 13 -7 7 290.83 15.71 13 7 7 312.30 15.73 13 7 7 275.50 12.58 13 7 7 279.09 11.74 13 -7 8 588.50 22.74 13 7 8 561.03 21.37 13 7 8 500.21 16.45 13 7 8 502.79 17.19 13 -7 9 209.46 13.86 13 7 9 221.13 13.67 13 7 9 209.27 11.26 13 7 9 207.33 11.01 13 -7 10 141.46 11.80 13 7 10 119.98 8.67 13 7 10 134.38 10.86 13 7 10 119.56 8.69 13 -7 11 523.24 22.83 13 7 11 536.46 22.09 13 7 11 462.74 17.23 13 7 11 494.86 18.34 13 -7 12 22.16 5.04 13 7 12 22.87 4.78 13 7 12 21.70 4.11 13 -7 13 457.74 22.64 13 7 13 475.83 21.82 13 7 13 443.62 18.67 13 -7 14 30.90 6.08 13 7 14 36.09 6.33 13 7 14 43.92 6.14 13 -7 15 2.26 2.20 13 7 15 1.45 1.75 13 7 15 0.21 2.29 13 -7 16 6.86 3.54 13 7 16 12.42 4.19 13 7 16 7.47 2.71 13 -7 17 130.55 13.36 13 7 17 140.20 13.29 13 7 17 127.29 11.49 13 -7 17 125.22 12.90 13 7 18 3.70 1.89 13 7 18 14.94 4.19 13 7 18 20.55 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9 33 4.41 2.52 -13 -9 33 5.38 1.67 -13 9 33 3.28 2.89 -13 -9 33 5.61 3.28 -13 -9 33 4.91 2.23 -13 9 32 5.59 2.89 -13 -9 32 5.17 1.63 -13 -9 32 -1.13 2.65 -13 9 32 2.03 2.74 -13 -9 32 5.31 2.35 -13 -9 31 29.73 3.20 -13 9 31 18.69 3.96 -13 -9 31 27.81 3.92 -13 9 31 16.77 4.01 -13 -9 31 15.85 4.07 -13 9 30 50.24 5.87 -13 -9 30 50.01 6.29 -13 9 30 48.68 6.11 -13 -9 30 41.67 3.66 -13 -9 30 53.29 5.20 -13 -9 30 37.60 7.95 -13 -9 29 49.63 9.03 -13 9 29 25.37 4.60 -13 -9 29 22.74 4.42 -13 9 29 40.50 5.01 -13 -9 29 69.03 4.72 -13 -9 29 56.32 5.34 -13 9 29 81.29 10.49 -13 -9 28 216.00 18.22 -13 9 28 262.42 12.04 -13 -9 28 230.25 8.91 -13 9 28 272.93 13.44 -13 -9 28 274.60 13.14 -13 9 28 211.27 16.62 -13 -9 28 251.18 10.83 -13 -9 27 41.22 8.06 -13 9 27 13.52 3.51 -13 -9 27 10.00 3.25 -13 -9 27 22.41 2.91 -13 9 27 19.07 3.60 -13 -9 27 36.73 4.20 -13 -9 26 193.74 16.60 -13 9 26 255.04 11.41 -13 -9 26 281.19 12.78 -13 9 26 263.23 13.01 -13 -9 26 218.43 8.76 -13 9 26 186.84 15.21 -13 -9 26 203.11 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130.31 8.27 -13 9 8 123.73 10.67 13 9 -8 122.86 8.60 13 -9 -7 40.99 4.77 -13 -9 7 37.67 5.16 -13 9 7 38.95 6.17 13 9 -7 47.62 5.45 -13 -9 6 0.26 1.40 13 -9 -6 1.68 1.56 -13 9 6 0.83 2.50 13 9 -6 -0.12 1.72 13 -9 -5 146.91 9.42 -13 -9 5 139.56 9.61 13 9 -5 144.44 9.86 -13 9 5 145.12 11.39 13 -9 -4 9.49 2.71 -13 -9 4 9.36 2.57 -13 9 4 7.54 2.67 13 9 -4 6.90 2.64 13 -9 -3 102.00 8.19 -13 -9 3 100.80 8.02 13 9 -3 107.09 8.88 -13 9 3 100.60 9.30 13 -9 -2 55.69 6.25 -13 -9 2 58.99 6.13 13 9 -2 56.65 6.60 -13 9 2 59.73 7.32 13 -9 -1 52.28 6.30 13 9 -1 53.18 6.52 -13 9 1 56.02 7.02 13 -9 0 67.75 7.23 13 9 0 67.22 7.22 13 9 0 63.21 6.57 13 9 1 0.86 1.17 13 -9 1 0.29 1.31 13 9 1 1.80 1.93 13 9 1 0.40 1.63 13 9 2 4.96 2.13 13 -9 2 3.85 2.19 13 9 2 3.59 2.07 13 9 2 5.56 2.55 13 -9 3 151.13 11.15 13 9 3 133.04 8.95 13 9 3 151.70 11.26 13 9 3 138.05 10.30 13 -9 4 27.67 5.01 13 9 4 20.59 3.61 13 9 4 22.08 4.32 13 9 4 21.18 4.33 13 -9 5 375.07 18.31 13 9 5 334.64 16.00 13 9 5 384.61 18.37 13 -9 6 48.86 6.90 13 9 6 45.41 6.53 13 9 6 39.95 5.79 13 -9 7 558.90 23.38 13 9 7 569.10 22.94 13 9 7 493.21 19.61 13 -9 8 123.19 11.19 13 9 8 104.12 9.99 13 9 8 97.73 8.83 13 -9 9 960.81 31.68 13 9 9 1041.88 32.17 13 -9 10 14.70 4.11 13 9 10 18.55 4.56 13 9 10 19.81 4.42 13 -9 11 488.09 23.64 13 9 11 506.68 23.34 13 -9 12 372.30 21.17 13 9 12 407.45 21.61 13 -9 13 62.70 9.00 13 9 13 67.48 9.11 13 -9 14 244.65 17.96 13 9 14 280.27 18.64 13 -9 15 80.49 10.50 13 9 15 97.01 11.35 13 9 16 38.10 4.59 13 -9 16 39.04 4.22 13 -9 16 14.42 2.18 13 -9 16 13.01 4.78 13 9 16 13.30 4.88 13 -9 16 13.13 4.11 13 9 17 270.47 11.05 13 -9 17 305.24 11.55 13 -9 17 325.75 9.60 13 9 17 258.65 9.78 13 -9 17 298.30 21.13 13 -9 17 281.37 18.68 13 9 18 29.01 3.71 13 -9 18 10.63 1.99 13 -9 18 13.50 5.05 13 9 18 35.62 4.36 13 -9 18 39.84 4.45 13 9 19 136.86 7.46 13 -9 19 157.64 16.02 13 9 19 140.72 8.61 13 9 20 61.05 5.27 13 -9 20 48.03 3.92 13 -9 20 36.78 8.10 13 9 20 73.98 6.24 13 9 21 4.62 2.03 13 9 21 0.04 2.11 13 -9 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4 13 799.94 30.50 22 -4 13 784.02 34.71 22 4 14 285.03 11.00 22 -4 14 190.89 7.31 22 4 14 254.13 9.65 22 4 14 188.64 15.24 22 4 14 181.31 14.95 22 -4 14 190.11 17.47 22 4 15 452.03 14.06 22 -4 15 536.71 12.42 22 4 15 471.74 13.59 22 4 15 567.94 26.41 22 4 15 548.98 26.44 22 -4 15 467.00 27.62 22 4 16 149.31 8.12 22 -4 16 112.00 5.81 22 4 16 140.20 7.41 22 4 16 105.88 11.59 22 4 16 99.78 11.64 22 -4 16 100.30 13.13 22 4 17 3.40 1.86 22 -4 17 1.45 1.21 22 4 17 2.32 1.64 22 4 17 0.79 2.35 22 -4 17 4.09 3.54 22 4 18 67.94 5.44 22 -4 18 77.16 5.00 22 4 18 64.29 5.57 22 4 19 56.28 4.90 22 -4 19 57.40 4.38 22 4 19 61.03 5.45 22 4 20 -0.64 1.51 22 -4 20 2.61 1.45 22 4 20 1.64 1.30 22 4 20 0.50 1.70 22 4 21 0.70 1.47 22 -4 21 -0.46 1.31 22 4 21 -0.67 1.22 22 4 21 0.24 1.78 22 -4 22 -0.24 1.56 22 4 22 -0.20 1.48 22 -4 22 0.35 1.25 22 4 22 1.83 1.54 22 4 22 0.35 1.76 22 4 23 42.94 4.37 22 -4 23 44.43 4.60 22 -4 23 45.97 4.05 22 4 23 44.16 3.85 22 4 23 45.22 4.73 22 4 24 42.20 4.30 22 -4 24 43.74 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7 16 23.48 3.76 25 7 17 90.16 5.82 25 -7 17 93.63 5.48 25 7 17 98.53 7.02 25 7 18 0.60 1.41 25 -7 18 -0.57 1.39 25 7 18 2.66 2.25 25 7 19 184.89 8.18 25 -7 19 210.47 8.25 25 7 19 205.31 10.03 25 7 20 0.11 1.39 25 -7 20 2.00 1.39 25 7 20 1.21 2.07 25 7 21 27.14 3.28 25 7 21 25.75 3.69 25 -7 22 9.78 2.47 25 7 22 11.41 2.26 25 -7 22 9.36 2.10 25 7 22 12.07 2.83 25 7 23 15.20 2.56 25 -7 23 9.09 2.12 25 7 23 16.05 2.94 25 -7 24 18.88 2.79 25 7 24 16.73 2.51 25 7 24 14.82 2.83 25 7 25 23.41 2.91 25 -7 25 25.10 3.10 25 -7 25 26.88 2.87 25 7 25 27.32 3.48 25 7 26 1.46 1.36 25 -7 26 0.47 1.29 25 -7 26 0.38 1.13 25 7 26 -0.64 1.69 25 7 27 8.43 1.80 25 -7 27 8.79 1.94 25 -7 27 12.66 1.95 25 7 27 6.58 1.80 25 -7 28 6.75 1.58 25 7 28 7.30 1.69 25 7 28 6.25 1.58 25 -7 28 8.54 1.77 25 -7 29 4.23 1.25 25 7 29 1.82 1.08 25 -7 29 1.04 0.99 25 -7 30 -0.50 0.83 25 7 30 -0.27 0.93 25 -7 30 0.68 0.89 25 -7 31 1.21 0.78 -25 9 46 11.62 2.46 -25 9 45 2.80 2.04 -25 9 45 6.96 3.03 -25 -9 44 4.90 1.39 -25 9 44 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13.70 -25 -9 22 389.04 12.67 -25 9 22 305.17 9.66 25 9 -21 140.14 7.37 -25 9 21 124.53 7.41 25 9 -21 196.67 17.79 -25 -9 21 176.60 8.49 -25 9 20 79.61 10.72 25 9 -20 84.80 11.74 25 9 -19 297.27 21.36 25 9 -18 5.70 3.39 25 9 -17 156.34 15.14 25 -9 -17 166.19 12.86 25 9 -16 5.89 3.14 25 -9 -16 3.15 1.97 25 9 -15 9.22 4.16 25 -9 -15 8.46 3.18 25 9 -14 135.39 11.43 25 9 -14 113.61 12.58 25 -9 -14 118.07 11.19 25 9 -13 19.46 4.67 25 9 -13 14.51 4.53 25 -9 -13 15.62 4.23 25 9 -12 0.83 1.78 25 9 -12 2.60 2.62 25 -9 -12 -0.14 1.67 25 -9 -12 1.34 1.59 25 9 -11 35.75 6.31 25 -9 -11 39.88 6.67 25 9 -11 35.90 7.03 25 -9 -11 34.82 6.26 25 9 -10 84.42 9.54 25 -9 -10 80.58 9.39 25 9 -10 82.22 10.32 25 -9 -10 80.50 9.53 25 9 -9 10.83 3.81 25 9 -9 9.52 3.92 25 -9 -9 9.28 3.51 25 -9 -9 8.64 3.20 25 9 -8 16.28 4.58 25 -9 -8 13.44 4.17 25 9 -8 11.34 4.09 25 -9 -8 14.03 4.24 25 9 -7 15.05 4.52 25 -9 -7 8.83 3.24 25 9 -7 9.88 3.71 25 -9 -7 10.45 3.93 25 9 -6 41.90 7.25 25 -9 -6 43.37 7.43 25 9 -6 41.18 7.19 25 -9 -6 38.91 6.86 25 9 -5 8.26 3.42 25 -9 -5 3.24 2.21 25 9 -5 10.55 4.05 25 -9 -5 9.88 3.85 25 9 -4 174.00 14.47 25 -9 -4 169.80 14.66 25 9 -4 180.89 14.46 25 -9 -4 175.99 14.48 25 9 -3 0.04 2.76 25 -9 -3 0.48 2.15 25 9 -3 3.17 2.99 25 -9 -3 0.57 2.24 25 9 -2 337.64 20.47 25 -9 -2 327.99 20.81 25 9 -2 350.81 19.79 25 9 -1 38.54 7.45 25 -9 -1 41.37 7.60 25 9 0 488.69 25.05 25 -9 0 455.17 25.24 25 9 1 37.21 7.10 25 -9 1 32.01 7.03 25 9 2 216.67 17.17 25 -9 2 198.66 17.09 -25 9 -3 0.13 1.65 25 9 3 0.95 1.37 25 9 3 1.04 2.78 25 -9 3 4.22 3.37 -25 9 -4 -0.49 1.70 25 -9 4 2.29 1.35 25 9 4 1.39 1.60 25 9 4 -0.32 2.79 25 -9 4 -1.06 2.58 -25 9 -5 4.00 1.91 25 -9 5 1.47 1.18 25 9 5 0.14 2.50 25 -9 5 2.82 3.32 25 9 5 4.62 1.90 -25 9 -6 22.29 3.23 25 9 6 16.10 2.96 25 9 6 33.14 7.27 25 -9 6 26.01 6.90 -25 9 -7 15.15 2.73 25 -9 7 12.55 2.35 25 9 7 22.24 3.30 25 9 7 10.19 4.60 25 -9 7 3.72 3.35 -25 9 -8 81.87 5.55 25 9 8 85.40 6.23 25 -9 8 83.70 12.00 25 9 8 101.80 12.36 25 -9 8 83.93 5.11 25 -9 9 0.56 2.48 25 -9 9 2.64 1.45 25 9 9 -1.43 3.42 25 9 10 217.44 9.99 25 -9 10 236.19 8.54 25 9 11 19.48 3.48 25 -9 11 3.53 1.61 25 9 12 88.06 6.64 25 -9 12 91.47 5.39 25 9 13 8.87 2.68 25 -9 13 4.26 1.50 25 9 14 0.50 1.84 25 -9 14 -0.41 1.32 25 9 15 37.69 4.60 25 -9 15 44.37 3.84 25 9 16 0.59 1.91 25 -9 16 4.80 1.76 25 9 17 116.47 7.64 25 -9 17 91.18 5.52 25 9 18 71.73 6.10 25 -9 18 111.59 6.05 25 9 19 62.53 5.79 25 -9 19 28.11 3.25 25 9 20 70.63 6.01 25 -9 20 91.97 5.38 25 9 21 5.44 2.43 25 -9 21 6.13 1.79 25 9 21 3.41 1.64 25 9 22 0.96 1.94 25 -9 22 0.05 1.43 25 -9 22 1.33 1.54 25 9 22 -0.48 1.57 25 9 23 114.31 6.86 25 -9 23 120.75 5.83 25 9 23 101.88 5.44 25 -9 23 115.42 6.24 25 9 24 1.64 1.98 25 -9 24 3.22 1.66 25 9 24 2.41 1.43 25 9 25 133.65 6.66 25 9 25 117.30 5.41 25 -9 25 126.33 5.81 25 9 26 0.00 1.61 25 9 26 -2.23 1.51 25 -9 26 -0.52 1.24 25 -9 26 2.99 1.34 25 9 27 63.51 3.54 25 -9 27 66.51 3.69 25 -9 28 3.80 1.17 25 -9 29 18.63 1.90 25 -9 30 0.52 0.72 -25 11 45 1.40 1.41 -25 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-25 11 19 39.77 3.76 25 11 -18 231.31 19.56 25 11 -18 139.39 7.80 -25 -11 18 153.72 8.04 -25 11 18 198.67 8.33 25 11 -17 62.15 10.22 25 11 -17 117.37 7.25 -25 -11 17 100.21 6.62 -25 11 17 78.00 5.21 25 11 -16 7.47 2.24 -25 -11 16 12.04 2.48 25 11 -15 152.44 15.70 25 11 -15 157.82 8.28 -25 -11 15 137.04 7.40 -25 11 15 161.28 7.37 25 11 -14 3.54 3.07 25 11 -14 17.58 3.05 -25 -11 14 14.52 2.75 -25 11 14 3.15 1.43 25 11 -13 46.12 8.55 25 11 -13 36.97 4.23 -25 -11 13 36.53 3.90 -25 11 13 42.88 3.91 25 11 -12 -0.49 2.34 25 11 -12 -0.66 1.61 -25 -11 12 0.10 1.41 -25 11 12 0.76 1.32 25 11 -11 3.52 2.85 25 11 -11 4.19 3.17 25 11 -11 -0.43 1.68 -25 -11 11 1.42 1.34 -25 11 11 1.15 1.40 25 11 -10 103.94 10.98 25 11 -10 114.37 12.98 25 11 -10 121.27 7.16 -25 -11 10 114.46 6.55 -25 11 10 104.36 5.90 25 11 -9 5.86 3.62 25 11 -9 -1.91 3.51 -25 11 9 4.28 1.79 25 11 -9 8.18 2.33 25 11 -8 211.00 17.10 25 -11 -8 203.04 15.69 25 11 -8 228.33 9.61 25 11 -8 226.11 16.46 -25 11 8 216.76 8.41 25 11 -7 9.70 4.51 25 -11 -7 5.24 2.60 -25 -11 7 46.47 4.79 25 11 -7 34.93 4.08 25 11 -7 3.47 3.21 -25 11 7 13.32 2.59 25 11 -6 179.45 15.43 25 -11 -6 160.22 14.38 -25 -11 6 207.06 9.67 -25 11 6 172.28 7.77 25 11 -6 178.66 14.91 -25 11 6 183.68 8.04 25 11 -6 185.05 8.73 25 11 -5 2.95 2.78 25 -11 -5 -1.20 3.04 25 11 -5 1.12 3.41 -25 11 5 2.13 1.64 25 -11 -4 103.34 11.91 25 11 -4 112.56 12.16 -25 11 4 99.95 6.17 25 11 -4 123.02 7.13 25 -11 -3 4.71 3.08 25 11 -3 7.10 3.76 -25 11 3 8.65 2.51 25 11 -3 0.99 1.71 25 -11 -2 16.53 5.18 25 11 -2 17.45 4.91 -25 11 2 16.15 2.78 25 11 -2 18.20 3.09 25 -11 -1 2.87 3.22 25 11 -1 6.09 3.64 -25 11 1 6.39 2.23 25 11 -1 4.26 1.77 25 -11 0 10.97 4.85 25 11 0 4.91 1.89 25 11 0 10.22 4.61 -25 11 0 7.74 2.37 25 -11 1 2.65 3.36 25 11 1 1.94 1.39 25 11 1 2.03 2.41 -25 11 -1 3.42 1.97 25 11 1 0.34 1.74 25 -11 2 7.17 4.02 25 -11 2 4.41 2.02 25 11 2 2.54 1.62 25 11 2 1.97 1.54 25 11 2 8.57 4.22 -25 11 -2 1.43 2.11 25 -11 3 2.48 3.23 25 11 3 0.76 1.51 25 11 3 0.94 1.34 25 -11 3 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25 11 24 30.94 3.48 25 -11 24 33.41 2.78 25 -11 25 66.63 3.75 25 -11 25 55.38 3.17 25 -11 26 13.37 1.58 25 11 26 13.56 1.56 -25 -11 -27 48.09 3.02 25 -11 27 75.24 3.49 25 -11 28 0.06 0.87 -25 13 43 4.04 1.64 -25 13 42 10.44 2.40 -25 13 42 3.92 2.19 -25 13 41 3.38 2.03 -25 13 41 3.38 2.27 -25 13 40 17.61 3.25 -25 13 40 15.34 3.12 -25 -13 40 15.07 1.78 -25 13 39 1.15 2.22 -25 13 39 0.87 2.31 -25 13 38 8.88 3.16 -25 13 38 5.55 2.59 -25 -13 38 7.25 1.48 -25 -13 38 8.37 1.69 -25 13 37 4.99 3.20 -25 13 37 6.74 2.70 -25 -13 37 12.11 1.80 -25 -13 37 7.37 1.79 -25 13 36 6.26 3.17 -25 13 36 5.43 2.72 -25 -13 36 2.20 1.12 -25 13 35 10.69 3.69 -25 13 35 12.52 3.28 -25 -13 35 18.22 2.30 -25 -13 35 14.30 2.42 -25 -13 34 1.14 1.14 -25 -13 34 3.42 1.71 -25 13 33 7.85 3.04 -25 -13 33 13.91 2.11 -25 -13 33 12.50 2.45 -25 -13 32 -2.39 1.93 -25 13 32 0.99 2.19 -25 -13 31 23.08 3.26 -25 13 31 16.01 2.74 -25 13 31 18.32 3.66 -25 -13 30 10.63 2.59 -25 13 30 15.09 2.86 -25 -13 29 26.44 3.61 -25 13 29 16.66 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27 23.28 2.04 29 3 28 15.16 1.93 29 -3 28 16.47 2.09 29 -3 28 12.93 1.47 29 3 29 26.97 2.31 29 -3 29 29.34 2.47 29 3 30 6.12 1.20 29 -3 30 8.81 1.36 -29 5 49 5.26 1.44 -29 5 48 3.76 1.54 -29 -5 48 1.19 2.46 -29 5 47 17.92 2.42 -29 -5 47 10.24 3.30 -29 5 47 9.49 2.10 -29 5 46 7.50 1.97 -29 -5 46 7.57 1.59 -29 5 46 6.57 2.96 -29 -5 46 4.67 2.57 -29 5 46 5.15 1.88 -29 5 45 0.81 1.50 -29 -5 45 0.31 1.02 -29 5 45 -0.12 2.73 -29 -5 45 1.61 2.22 -29 5 45 0.69 1.58 -29 5 44 23.82 3.27 -29 -5 44 25.44 2.61 -29 5 44 16.20 3.90 -29 -5 44 16.81 3.66 -29 5 44 13.24 2.77 -29 -5 43 8.10 2.99 -29 5 43 5.62 2.22 -29 -5 43 5.11 1.59 -29 5 43 7.40 3.45 -29 -5 43 6.01 2.73 -29 -5 42 18.36 3.51 -29 5 42 16.68 3.08 -29 -5 42 17.05 2.36 -29 5 42 14.19 3.95 -29 5 42 15.17 4.27 -29 -5 42 15.76 3.74 -29 -5 41 1.98 2.31 -29 -5 41 1.32 1.24 -29 5 41 0.54 2.93 -29 5 41 -0.37 3.28 -29 -5 41 3.40 2.61 -29 -5 40 65.01 5.65 -29 -5 40 62.12 4.38 -29 5 40 64.74 7.17 -29 5 40 67.00 6.69 -29 -5 40 63.16 6.38 -29 -5 39 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53.85 8.86 29 -5 -18 53.13 7.67 29 5 -17 33.13 6.67 29 -5 -17 34.81 6.25 29 5 -16 150.61 14.20 29 -5 -16 162.97 13.15 29 5 -15 16.67 5.03 29 -5 -15 23.22 5.13 29 5 -14 919.05 34.15 29 -5 -14 959.90 32.23 29 5 -13 4.82 3.26 29 -5 -13 3.57 2.25 29 5 -12 347.10 20.71 29 -5 -12 380.78 20.35 29 5 -11 4.66 2.77 29 -5 -11 3.17 2.35 29 5 -10 8.44 3.47 29 -5 -10 12.51 3.80 29 5 -9 5.71 3.06 29 -5 -9 5.35 2.44 29 5 -8 227.51 16.45 29 -5 -8 233.96 16.28 29 5 -7 35.18 6.65 29 -5 -7 42.10 6.99 29 5 -6 224.07 16.03 29 -5 -6 231.36 16.34 29 5 -5 0.08 2.04 29 -5 -5 2.73 2.80 29 5 -4 162.65 13.68 29 -5 -4 172.29 14.35 29 5 -3 46.00 7.29 29 -5 -3 48.80 7.68 29 5 -2 89.74 10.01 29 -5 -2 96.28 10.90 29 5 -1 2.09 2.30 29 -5 -1 5.06 3.12 29 5 -1 4.71 3.33 29 5 0 63.62 8.39 29 -5 0 61.27 8.70 29 5 0 59.07 8.94 29 5 1 75.83 9.00 29 -5 1 78.52 10.05 29 5 1 75.25 9.97 29 -5 2 55.94 8.69 29 5 2 65.83 9.58 29 5 3 26.45 3.35 29 -5 3 29.13 6.52 29 5 3 30.36 6.77 29 5 4 392.41 12.46 29 5 4 414.53 23.71 29 -5 4 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setting) CELL 1.54184 47.329324 20.035328 41.232719 90.0000 114.0807 90.0000 ZERR 662.00 0.000651 0.000481 0.000555 0.0000 0.0016 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H P Au UNIT 662.00 662.00 662.00 662.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 41029 _shelx_fab_file ; -58 0 12 -1.0378 -33.4098 -58 0 14 -2.0872 25.6294 -58 0 16 9.7358 -12.1628 -58 0 18 12.8431 -4.2874 -58 0 20 -18.2802 18.5885 -58 0 22 -3.3097 -28.8321 -58 0 24 -0.9763 16.6899 -58 0 26 18.5450 15.9909 -58 0 28 8.6553 -32.7907 -58 0 30 1.8328 20.5776 -58 2 11 12.6931 16.5094 -58 2 12 5.8914 15.7916 -58 2 13 0.7541 -17.1227 -58 2 14 -1.9560 -3.9177 -58 2 15 -7.2307 -0.5743 -58 2 16 -1.2281 -4.6246 -58 2 17 -7.3469 9.7067 -58 2 18 -12.5634 3.9436 -58 2 19 -7.1718 -1.9793 -58 2 20 -0.9467 0.6805 -58 2 21 -10.6935 -1.5446 -58 2 22 -4.5207 0.7025 -58 2 23 -1.2151 -6.1615 -58 2 24 2.5330 -7.3670 -58 2 25 8.0908 5.4885 -58 2 26 -10.8752 -6.8808 -58 2 27 3.6743 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-1.7996 44 4 4 -7.6849 2.2416 44 4 5 0.9108 0.8400 44 4 6 11.6782 -3.0359 44 4 7 -11.0156 4.0804 44 4 8 21.7688 2.3320 44 4 9 6.7078 -2.6647 44 4 10 4.1191 -0.2625 44 4 11 0.6525 -0.1419 44 4 12 -3.4892 -1.0399 44 4 13 -4.4747 -0.3247 44 4 14 -8.3611 -5.2245 44 6 0 0.5039 -1.2241 44 6 1 0.5466 2.5355 44 6 2 -1.4857 -2.0917 44 6 3 8.0846 -2.4906 44 6 4 0.1921 2.8006 44 6 5 -11.8480 0.0988 44 6 6 5.2023 -1.5794 44 6 7 -8.6552 2.2779 44 6 8 6.1356 -0.3085 44 6 9 -6.8774 -2.7729 44 6 10 5.6154 -3.3855 44 6 11 -9.9413 2.7191 44 6 12 -7.7909 -1.2168 44 6 13 -6.8027 3.6843 44 8 0 -1.1755 0.3965 44 8 1 -0.4628 -1.7228 44 8 2 9.9674 -1.7531 44 8 3 -13.4042 0.3648 44 8 4 4.9598 1.2750 44 8 5 2.4022 -0.0816 44 8 6 -0.4025 3.1612 44 8 7 -4.3756 0.1176 44 8 8 2.5275 -2.8864 44 8 9 -4.4516 1.1503 44 8 10 -0.2058 2.4802 44 8 11 1.8417 -2.3789 44 8 12 -3.8994 7.0855 44 10 0 7.6501 -5.2315 44 10 1 0.7532 1.1759 44 10 2 5.0370 4.4843 44 10 3 5.9512 -1.4365 44 10 4 -7.2857 2.2439 44 10 5 12.2662 0.9444 44 10 6 4.1251 0.0196 44 10 7 13.8897 0.3783 44 10 8 3.3212 -0.5151 44 10 9 -4.0771 -4.5256 44 10 10 -5.7631 10.5413 44 12 0 7.9598 2.0267 44 12 1 -1.7198 1.2714 44 12 2 23.1043 -0.7180 44 12 3 1.9273 1.5993 44 12 4 -9.5896 2.0678 44 12 5 4.8157 -2.2225 44 12 6 -13.7831 -0.4340 44 14 0 -2.7140 3.5721 44 14 1 0.6065 -3.8372 45 1 0 6.1224 0.2813 45 1 1 -4.8731 1.4289 45 1 2 -7.3616 9.4270 45 1 3 -11.8502 1.6686 45 1 4 -4.4861 -8.7504 45 1 5 -34.5355 7.8526 45 1 6 12.3706 -1.3476 45 1 7 -6.1666 -16.2672 45 1 8 0.3247 5.3654 45 1 9 13.1595 20.0514 45 1 10 -4.0504 -6.6159 45 1 11 5.7149 -9.8139 45 1 12 5.3028 0.7709 45 1 13 -1.8112 -9.0154 45 3 0 8.4005 3.1151 45 3 1 4.4348 -0.1200 45 3 2 6.2804 2.9342 45 3 3 -8.0069 -1.3364 45 3 4 17.9547 -1.6398 45 3 5 -22.7147 1.7579 45 3 6 7.9412 -4.4768 45 3 7 -15.0954 1.5791 45 3 8 0.2684 1.6290 45 3 9 5.3793 0.5800 45 3 10 -4.2876 -2.2192 45 3 11 4.0120 -1.1109 45 3 12 -7.1520 1.1054 45 3 13 7.9362 -2.9433 45 5 0 4.8147 -6.9815 45 5 1 1.7331 0.7229 45 5 2 2.9284 3.0415 45 5 3 6.0729 -0.3053 45 5 4 14.2148 0.8055 45 5 5 3.9341 -2.9956 45 5 6 1.1766 0.9961 45 5 7 2.8880 3.0458 45 5 8 -1.3543 -2.4330 45 5 9 2.0434 -1.7915 45 5 10 0.9693 -3.1634 45 5 11 0.2487 -0.3841 45 5 12 0.8808 1.8255 45 5 13 -3.2496 4.2572 45 7 0 8.9275 -0.4434 45 7 1 8.9560 -1.1049 45 7 2 11.7075 2.3787 45 7 3 7.5371 3.1051 45 7 4 1.7436 -1.3424 45 7 5 0.1250 1.5504 45 7 6 10.4250 -0.8647 45 7 7 2.7150 -1.4245 45 7 8 8.9468 -0.9826 45 7 9 -1.3697 -4.2781 45 7 10 -2.4789 2.8921 45 7 11 1.5824 5.3215 45 9 0 -6.2040 1.0204 45 9 1 -6.9832 -2.4082 45 9 2 -7.8554 3.7468 45 9 3 -6.4828 4.1840 45 9 4 9.4466 -1.9486 45 9 5 -2.0510 0.0243 45 9 6 4.9151 -1.1312 45 9 7 -4.5330 -0.6424 45 9 8 7.9241 -1.5888 45 9 9 3.5081 3.3416 45 11 0 11.1381 3.0903 45 11 1 -1.0708 2.4412 45 11 2 5.2577 -2.4611 45 11 3 6.7870 -3.1720 45 11 4 -3.5842 3.2379 45 11 5 10.3327 -3.2799 45 11 6 2.5548 1.6197 45 13 0 11.0122 -0.7194 45 13 1 21.2674 0.4123 45 13 2 -5.2138 -6.0193 46 0 0 7.6385 4.5768 46 0 2 7.5811 -5.5434 46 0 4 9.6865 2.2730 46 0 6 -14.1213 22.8765 46 0 8 6.9155 -32.4903 46 0 10 -19.7346 17.1044 46 2 0 -8.4757 5.8915 46 2 1 7.8532 4.8988 46 2 2 -9.3557 -1.6040 46 2 3 6.6226 -9.0819 46 2 4 -12.3077 8.4542 46 2 5 3.1972 1.0021 46 2 6 3.8729 -13.8167 46 2 7 -15.1882 2.6599 46 2 8 2.8380 4.3379 46 2 9 3.9501 2.8843 46 2 10 7.6993 -1.7725 46 2 11 12.1588 -0.3545 46 2 12 -17.3767 1.2421 46 4 0 -4.0346 -6.2133 46 4 1 3.7231 -5.3512 46 4 2 -1.2646 -2.2723 46 4 3 0.5786 1.7406 46 4 4 -2.3371 7.4715 46 4 5 -3.7448 -0.2808 46 4 6 -9.1849 -3.4028 46 4 7 -3.9873 1.6267 46 4 8 -3.1823 -2.3900 46 4 9 -8.1468 -2.1515 46 4 10 2.1833 0.6572 46 4 11 -3.8087 -4.9487 46 4 12 5.2457 -2.3359 46 6 0 -2.1413 0.9903 46 6 1 2.6965 0.0502 46 6 2 -3.4171 -0.5822 46 6 3 6.8067 2.2035 46 6 4 -6.6377 3.6309 46 6 5 3.4649 0.1444 46 6 6 -8.9501 2.1771 46 6 7 1.9156 -0.7536 46 6 8 -3.5814 -2.5089 46 6 9 -0.7323 -0.8108 46 6 10 1.7313 3.9197 46 6 11 4.4561 1.2458 46 8 0 -1.1164 1.5746 46 8 1 2.8533 -1.8808 46 8 2 -5.2846 1.8290 46 8 3 -4.9018 -0.2459 46 8 4 -1.9322 0.0460 46 8 5 -5.2738 0.0826 46 8 6 5.5040 -3.5887 46 8 7 -4.9942 0.6913 46 8 8 -21.1461 0.9084 46 8 9 -0.8129 1.4220 46 10 0 -0.7018 -3.9605 46 10 1 13.9086 1.0134 46 10 2 1.4580 4.2419 46 10 3 8.7447 -3.8661 46 10 4 11.1528 0.4779 46 10 5 -22.6912 -2.6906 46 10 6 4.0074 0.9848 46 12 0 -19.0262 -3.4598 46 12 1 5.7383 2.2981 46 12 2 1.2722 -2.5969 46 12 3 -8.1070 -0.6187 47 1 0 -11.9168 -0.0428 47 1 1 0.3243 0.4655 47 1 2 -1.1643 16.5212 47 1 3 7.3567 -4.3787 47 1 4 4.6172 -16.8963 47 1 5 2.6369 14.1410 47 1 6 -4.9150 10.9444 47 1 7 8.8882 -15.5571 47 1 8 -21.0137 1.4396 47 1 9 -44.1228 -1.5645 47 1 10 8.9175 0.8631 47 3 0 -1.4781 4.3748 47 3 1 -6.3495 -5.0453 47 3 2 5.4339 -5.0283 47 3 3 -3.8060 0.5897 47 3 4 4.7560 -1.1327 47 3 5 10.3673 2.4389 47 3 6 -0.6109 -1.0012 47 3 7 -11.3934 1.3152 47 3 8 4.6820 -2.5702 47 3 9 -6.2690 -4.0855 47 3 10 -4.2364 -8.2753 47 3 11 -2.5664 8.9130 47 5 0 -0.1927 2.9439 47 5 1 -13.4405 2.2347 47 5 2 -1.4414 0.1439 47 5 3 -1.3542 2.0469 47 5 4 -5.9323 -0.1926 47 5 5 -5.2574 -0.3591 47 5 6 1.1673 6.0242 47 5 7 -7.3997 1.1591 47 5 8 7.5320 0.4192 47 5 9 -7.9887 -0.1256 47 5 10 1.4923 -3.2184 47 7 0 6.4943 -2.0650 47 7 1 -8.2119 3.4655 47 7 2 5.5911 -0.9734 47 7 3 -7.7649 -2.1484 47 7 4 8.5454 -1.7680 47 7 5 8.3443 -3.8766 47 7 6 2.3496 -0.7573 47 7 7 18.3379 -1.5743 47 7 8 -4.9736 2.6728 47 7 9 1.4782 5.2345 47 9 0 -1.3760 -3.6154 47 9 1 -4.1171 -1.1000 47 9 2 10.2633 0.1926 47 9 3 -2.3415 -1.4810 47 9 4 0.6403 -2.2715 47 9 5 5.7294 -3.6912 47 9 6 -9.9968 -3.5627 47 11 0 0.3927 -0.6638 47 11 1 -3.2166 0.9478 47 11 2 1.6143 -2.1001 47 11 3 11.5459 0.2837 48 0 0 25.9036 1.4464 48 0 2 13.8450 1.5971 48 0 4 -1.9486 9.2805 48 0 6 -6.9355 -6.1731 48 0 8 25.8804 7.8578 48 2 0 0.6940 -4.6894 48 2 1 0.9576 3.8718 48 2 2 9.8532 -0.0618 48 2 3 4.8468 -10.8897 48 2 4 -10.9741 8.5551 48 2 5 0.3881 7.4291 48 2 6 -3.2845 -3.9199 48 2 7 2.3113 -2.3584 48 2 8 -33.1022 4.1228 48 2 9 14.0653 -5.6888 48 4 0 10.9225 0.2587 48 4 1 -0.3276 1.4472 48 4 2 -9.9940 3.9933 48 4 3 5.1858 1.1898 48 4 4 -1.4399 2.8691 48 4 5 2.6394 -2.6304 48 4 6 -4.3686 -1.8591 48 4 7 1.0637 0.4586 48 4 8 6.8598 4.1680 48 4 9 -3.6721 -3.9200 48 6 0 -3.9213 -0.8694 48 6 1 -2.8555 -0.3349 48 6 2 -1.8255 0.5065 48 6 3 -16.0053 -0.2898 48 6 4 -17.5654 -3.6850 48 6 5 -2.8637 -2.5576 48 6 6 -9.7094 1.6155 48 6 7 6.9396 -4.3060 48 6 8 10.2272 7.0736 48 8 0 -10.0002 1.1303 48 8 1 -5.1012 -3.5309 48 8 2 -3.6082 -5.3066 48 8 3 11.5469 -2.2418 48 8 4 -3.0321 2.5912 48 8 5 8.3316 -2.0168 48 8 6 -3.1407 8.1430 48 10 0 -10.1017 0.9767 48 10 1 3.7469 1.4690 48 10 2 -18.1933 -4.7595 49 1 0 -16.3910 1.5629 49 1 1 -5.5716 5.6350 49 1 2 -15.2490 -3.2966 49 1 3 5.8691 7.7332 49 1 4 4.6855 -5.2157 49 1 5 1.3948 -16.8617 49 1 6 19.6504 23.3019 49 1 7 4.7345 10.2345 49 1 8 26.6233 -4.0903 49 3 0 9.5986 1.2414 49 3 1 6.2944 3.6357 49 3 2 -6.5005 -3.1133 49 3 3 -9.7319 -2.2553 49 3 4 -2.2871 3.8265 49 3 5 -8.4415 -0.8911 49 3 6 1.1852 -3.5195 49 3 7 -19.0171 9.0381 49 3 8 -8.8379 -5.1760 49 5 0 -0.6396 1.6310 49 5 1 0.6581 -2.0317 49 5 2 2.2932 -0.9907 49 5 3 21.4152 -1.8573 49 5 4 -5.0312 -1.3615 49 5 5 17.3535 -1.8951 49 5 6 1.7235 -0.5889 49 5 7 3.8254 -1.2863 49 7 0 -1.0173 2.4120 49 7 1 5.5252 0.3624 49 7 2 -5.9573 -6.1040 49 7 3 3.6026 0.8608 49 7 4 3.6375 -5.2802 49 7 5 -0.8223 9.1692 49 9 0 -1.0292 2.6043 49 9 1 -0.4529 0.2145 49 9 2 9.3950 4.4019 50 0 0 -9.4210 -27.0177 50 0 2 -17.2119 1.0299 50 0 4 0.8414 24.1846 50 0 6 0.3838 -56.3201 50 2 0 -16.4605 -3.4381 50 2 1 5.0376 1.8274 50 2 2 -3.5987 1.6971 50 2 3 1.3610 3.3859 50 2 4 2.7582 -4.9300 50 2 5 17.4503 -0.7733 50 2 6 7.5519 16.4666 50 4 0 -5.8380 -2.2210 50 4 1 -0.5782 -0.5524 50 4 2 -7.7103 -2.6328 50 4 3 4.2436 -6.2774 50 4 4 -3.5772 2.9074 50 4 5 -4.5292 -8.1575 50 4 6 -4.2310 5.1757 50 6 0 0.3454 -3.4796 50 6 1 0.0126 4.7150 50 6 2 6.1916 4.3625 50 6 3 -9.2511 -0.6111 50 6 4 14.7122 -0.9786 50 6 5 -0.6423 5.0092 50 8 0 -1.2181 -0.6401 50 8 1 -3.3967 -1.3510 50 8 2 5.0077 5.6479 51 1 0 16.0192 12.4408 51 1 1 3.7057 0.2250 51 1 2 9.9971 -3.6732 51 1 3 9.2689 15.4521 51 1 4 0.5439 -2.4387 51 1 5 -4.1572 -12.4335 51 3 0 5.3546 5.9965 51 3 1 -9.9940 -4.1048 51 3 2 -1.1963 -5.8623 51 3 3 -7.2613 4.9008 51 3 4 6.6740 -15.6795 51 3 5 6.7307 13.2554 51 5 0 0.2746 -0.5412 51 5 1 -6.8467 -1.8868 51 5 2 17.1643 2.7617 51 5 3 -6.4708 -0.1405 51 5 4 3.8040 1.8122 51 7 0 1.0494 3.4039 51 7 1 -6.3931 -5.6871 52 0 0 8.5844 -13.8321 52 0 2 4.2353 -7.9990 52 2 0 16.0431 3.1606 52 2 1 9.2364 -1.3403 52 2 2 12.7799 14.9626 52 2 3 8.7606 -22.2578 52 4 0 -4.5765 -3.4273 52 4 1 2.8205 -0.5367 52 4 2 3.0855 14.2256 52 4 3 12.6447 16.7905 52 6 0 6.6157 -2.9704 52 6 1 9.6865 3.7470 53 1 0 -3.6974 1.3873 53 1 1 -4.4272 -2.8093 53 1 2 -6.5414 -9.8368 53 3 0 -3.0740 -9.1892 53 3 1 -17.2684 -5.0039 53 5 0 1.1083 7.5498 54 0 0 -6.2390 24.2032 54 2 0 -2.0217 -13.5183 0 0 0 0.0 0.0 ; _shelx_fab_checksum 37603 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.996 _oxdiff_exptl_absorpt_empirical_full_min 0.660 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au01 Au 0.52974(2) 0.69759(3) 0.74490(2) 0.05322(12) Uani 1 1 d . . . . . Au02 Au 0.57931(2) 0.70910(3) 0.80695(2) 0.05823(13) Uani 1 1 d . . . . . Au03 Au 0.51610(2) 0.68553(3) 0.67544(2) 0.05784(13) Uani 1 1 d . . . . . Au04 Au 0.56000(2) 0.79853(3) 0.70914(2) 0.06088(14) Uani 1 1 d . . . . . Au05 Au 0.61074(2) 0.80125(3) 0.77221(2) 0.06236(14) Uani 1 1 d . . . . . Au06 Au 0.58541(2) 0.59647(3) 0.76268(2) 0.06137(14) Uani 1 1 d . . . . . Au07 Au 0.57219(2) 0.59160(3) 0.69223(2) 0.06338(14) Uani 1 1 d . . . . . Au08 Au 0.64238(2) 0.65642(3) 0.78901(2) 0.06721(16) Uani 1 1 d . . . . . Au09 Au 0.58302(2) 0.73704(4) 0.66577(2) 0.06883(16) Uani 1 1 d . . . . . Au0A Au 0.63782(2) 0.69692(4) 0.72193(2) 0.07304(18) Uani 1 1 d . . . . . Au0B Au 0.52230(2) 0.66895(4) 0.61394(2) 0.07716(18) Uani 1 1 d . . . . . Au0C Au 0.63759(2) 0.72367(4) 0.85679(2) 0.07684(18) Uani 1 1 d . . . . . Au0D Au 0.62131(2) 0.83727(4) 0.71399(2) 0.08046(19) Uani 1 1 d . . . . . Au0E Au 0.63218(2) 0.55702(4) 0.73453(2) 0.0843(2) Uani 1 1 d . . . . . P00F P 0.51609(8) 0.5971(2) 0.56949(8) 0.0770(11) Uani 1 1 d . . . . . P00G P 0.67018(8) 0.7970(3) 0.89580(9) 0.0882(13) Uani 1 1 d . . . . . P00H P 0.66961(9) 0.4791(3) 0.74552(12) 0.0991(16) Uani 1 1 d . . . . . P00I P 0.64320(10) 0.9144(3) 0.69151(13) 0.113(2) Uani 1 1 d . . . . . C00K C 0.5484(2) 0.7866(7) 0.7766(3) 0.059(3) Uani 1 1 d . . . . . C00L C 0.5619(2) 0.8302(6) 0.7599(2) 0.051(2) Uani 1 1 d . . . . . C00M C 0.5318(2) 0.8154(7) 0.7953(3) 0.057(3) Uani 1 1 d . . . . . H00M H 0.522885 0.786902 0.806281 0.068 Uiso 1 1 calc R U . . . C00N C 0.6106(2) 0.6328(6) 0.8376(3) 0.055(3) Uani 1 1 d . . . . . C00O C 0.5176(2) 0.6055(6) 0.7123(2) 0.048(2) Uani 1 1 d . . . . . C00P C 0.4826(3) 0.5122(8) 0.7003(3) 0.065(3) Uani 1 1 d . . . . . C00Q C 0.6681(3) 0.7324(8) 0.7746(3) 0.065(3) Uani 1 1 d . . . . . C00R C 0.6573(3) 0.7903(8) 0.7849(3) 0.073(4) Uani 1 1 d . . . . . C00S C 0.5151(2) 0.7602(8) 0.6385(3) 0.067(4) Uani 1 1 d . . . . . C00T C 0.4504(3) 0.4853(8) 0.6896(4) 0.072(4) Uani 1 1 d . . . . . H00A H 0.449028 0.462345 0.709377 0.108 Uiso 1 1 calc R U . . . H00B H 0.445671 0.454833 0.670124 0.108 Uiso 1 1 calc R U . . . H00C H 0.435813 0.521505 0.682514 0.108 Uiso 1 1 calc R U . . . C00U C 0.6786(3) 0.8395(8) 0.8039(3) 0.072(4) Uani 1 1 d . . . . . H00U H 0.671739 0.878774 0.810281 0.086 Uiso 1 1 calc R U . . . C00V C 0.5998(3) 0.6020(8) 0.6643(3) 0.068(4) Uani 1 1 d . . . . . C00W C 0.4869(3) 0.5780(8) 0.7020(3) 0.065(3) Uani 1 1 d . . . . . H00W H 0.470025 0.606485 0.696572 0.078 Uiso 1 1 calc R U . . . C00X C 0.4869(3) 0.7928(8) 0.6139(3) 0.070(4) Uani 1 1 d . . . . . C00Y C 0.5588(3) 0.9010(7) 0.7619(3) 0.064(3) Uani 1 1 d . . . . . C00Z C 0.5382(3) 0.4937(7) 0.7206(3) 0.066(3) Uani 1 1 d . . . . . C010 C 0.5285(2) 0.8819(7) 0.7980(3) 0.063(3) Uani 1 1 d . . . . . C011 C 0.5112(3) 0.9112(8) 0.8178(4) 0.081(4) Uani 1 1 d . . . . . H01A H 0.497978 0.877881 0.821009 0.121 Uiso 1 1 calc R U . . . H01B H 0.498858 0.948025 0.804598 0.121 Uiso 1 1 calc R U . . . H01C H 0.525608 0.926691 0.840626 0.121 Uiso 1 1 calc R U . . . C012 C 0.6233(2) 0.5979(8) 0.8174(3) 0.063(3) Uani 1 1 d . . . . . C013 C 0.5432(3) 0.7965(7) 0.6499(3) 0.066(4) Uani 1 1 d . . . . . C014 C 0.5425(2) 0.5665(7) 0.7201(3) 0.060(3) Uani 1 1 d . . . . . C015 C 0.6072(3) 0.6012(8) 0.8670(3) 0.073(4) Uani 1 1 d . . . . . C016 C 0.6181(3) 0.5368(9) 0.8759(4) 0.081(4) Uani 1 1 d . . . . . C017 C 0.5355(4) 0.6234(10) 0.5420(4) 0.089(5) Uani 1 1 d . . . . . C018 C 0.4754(4) 0.5960(10) 0.5396(3) 0.086(5) Uani 1 1 d . . . . . C019 C 0.7221(3) 0.7744(10) 0.8045(4) 0.086(5) Uani 1 1 d . . . . . C01B C 0.5936(3) 0.6361(9) 0.8875(3) 0.078(4) Uani 1 1 d . . . . . H01D H 0.587507 0.680482 0.882621 0.093 Uiso 1 1 calc R U . . . C01C C 0.4868(3) 0.8555(8) 0.6010(3) 0.076(4) Uani 1 1 d . . . . . C01D C 0.6158(4) 0.5063(11) 0.9072(4) 0.104(6) Uani 1 1 d . . . . . H01E H 0.624435 0.464458 0.915043 0.125 Uiso 1 1 calc R U . . . C01E C 0.4582(3) 0.7570(8) 0.6019(4) 0.079(4) Uani 1 1 d . . . . . H01F H 0.458199 0.713857 0.610290 0.094 Uiso 1 1 calc R U . . . C01F C 0.5428(3) 0.8619(8) 0.6371(3) 0.080(4) Uani 1 1 d . . . . . H01G H 0.561270 0.885525 0.644319 0.096 Uiso 1 1 calc R U . . . C01G C 0.5738(3) 0.9464(8) 0.7473(4) 0.077(4) Uani 1 1 d . . . . . H01H H 0.585723 0.930368 0.735808 0.093 Uiso 1 1 calc R U . . . C01H C 0.5075(3) 0.4692(7) 0.7084(4) 0.065(3) Uani 1 1 d . . . . . C01I C 0.6161(3) 0.6618(9) 0.6676(3) 0.078(4) Uani 1 1 d . . . . . C01J C 0.7000(3) 0.7242(11) 0.7840(4) 0.093(6) Uani 1 1 d . . . . . C01L C 0.5652(4) 0.6478(12) 0.5592(5) 0.112(7) Uani 1 1 d . . . . . H01L H 0.575010 0.649321 0.583876 0.134 Uiso 1 1 calc R U . . . C01O C 0.5155(4) 0.8922(9) 0.6139(4) 0.085(4) Uani 1 1 d . . . . . C01P C 0.6327(3) 0.5325(10) 0.8260(4) 0.091(5) Uani 1 1 d . . . . . H01P H 0.641718 0.510770 0.812659 0.110 Uiso 1 1 calc R U . . . C01R C 0.6342(3) 0.6704(11) 0.6473(3) 0.093(6) Uani 1 1 d . . . . . C01T C 0.5423(3) 0.9270(9) 0.7820(3) 0.079(4) Uani 1 1 d . . . . . C01U C 0.4316(3) 0.7829(10) 0.5795(4) 0.098(6) Uani 1 1 d . . . . . H01U H 0.413410 0.758374 0.572271 0.118 Uiso 1 1 calc R U . . . C01V C 0.7100(3) 0.8300(10) 0.8132(4) 0.086(5) Uani 1 1 d . . . . . C01X C 0.6296(3) 0.4970(8) 0.8537(4) 0.077(4) Uani 1 1 d . . . . . C01Y C 0.6922(3) 0.5455(10) 0.7025(5) 0.100(6) Uani 1 1 d . . . . . H01Y H 0.671685 0.558199 0.689661 0.120 Uiso 1 1 calc R U . . . C01Z C 0.7104(3) 0.7764(10) 0.9109(4) 0.088(5) Uani 1 1 d . . . . . C020 C 0.6028(3) 0.5500(10) 0.6431(4) 0.085(5) Uani 1 1 d . . . . . H020 H 0.591992 0.510842 0.642209 0.102 Uiso 1 1 calc R U . . . C021 C 0.7195(4) 0.7434(11) 0.8893(4) 0.102(6) Uani 1 1 d . . . . . H021 H 0.705074 0.732792 0.866647 0.123 Uiso 1 1 calc R U . . . C022 C 0.4587(3) 0.8825(10) 0.5777(4) 0.102(6) Uani 1 1 d . . . . . H022 H 0.458071 0.925497 0.568990 0.122 Uiso 1 1 calc R U . . . C023 C 0.5638(3) 0.4514(8) 0.7298(4) 0.071(3) Uani 1 1 d . . . . . H023 H 0.583665 0.468895 0.737712 0.085 Uiso 1 1 calc R U . . . C024 C 0.6519(4) 0.7226(12) 0.6505(5) 0.112(7) Uani 1 1 d . . . . . H024 H 0.653033 0.754765 0.667226 0.134 Uiso 1 1 calc R U . . . C025 C 0.4594(3) 0.5340(9) 0.5280(3) 0.080(4) Uani 1 1 d . . . . . H025 H 0.469856 0.493766 0.535068 0.096 Uiso 1 1 calc R U . . . C026 C 0.6363(4) 0.6152(13) 0.6257(5) 0.112(7) Uani 1 1 d . . . . . C02A C 0.6799(4) 0.8788(13) 0.6915(4) 0.117(7) Uani 1 1 d . . . . . C02B C 0.6010(5) 0.5395(12) 0.9248(5) 0.114(7) Uani 1 1 d . . . . . H02B H 0.598651 0.519103 0.943764 0.137 Uiso 1 1 calc R U . . . C02C C 0.5230(3) 0.4875(6) 0.6124(3) 0.106(6) Uani 1 1 d G . . . . H02C H 0.514199 0.514405 0.624232 0.127 Uiso 1 1 calc R U . . . C29 C 0.5311(3) 0.4220(7) 0.6235(3) 0.128(8) Uani 1 1 d G . . . . H29 H 0.527816 0.405158 0.642624 0.154 Uiso 1 1 calc R U . . . C4 C 0.5443(3) 0.3818(5) 0.6058(3) 0.120(7) Uani 1 1 d G . . . . H4 H 0.549720 0.338009 0.613206 0.145 Uiso 1 1 calc R U . . . C27 C 0.5492(3) 0.4070(6) 0.5772(3) 0.115(6) Uani 1 1 d G . . . . H27 H 0.558008 0.380105 0.565396 0.137 Uiso 1 1 calc R U . . . C02U C 0.5411(3) 0.4725(6) 0.5662(2) 0.089(5) Uani 1 1 d G . . . . H02U H 0.544392 0.489351 0.547004 0.106 Uiso 1 1 calc R U . . . C01M C 0.5279(2) 0.5127(5) 0.5838(3) 0.082(4) Uani 1 1 d G . . . . C02E C 0.5897(4) 0.6020(10) 0.9147(4) 0.090(5) Uani 1 1 d . . . . . H02E H 0.579018 0.622721 0.926433 0.108 Uiso 1 1 calc R U . . . C02F C 0.5799(4) 0.6700(13) 0.5381(6) 0.129(8) Uani 1 1 d . . . . . H02F H 0.599739 0.687546 0.549330 0.155 Uiso 1 1 calc R U . . . C02G C 0.5214(4) 0.6201(10) 0.5058(4) 0.100(6) Uani 1 1 d . . . . . H02G H 0.501678 0.602134 0.494627 0.120 Uiso 1 1 calc R U . . . C02I C 0.6397(4) 0.4268(10) 0.8623(5) 0.113(7) Uani 1 1 d . . . . . H02A H 0.623471 0.401373 0.864627 0.170 Uiso 1 1 calc R U . . . H02D H 0.657849 0.425291 0.884263 0.170 Uiso 1 1 calc R U . . . H02H H 0.644474 0.408231 0.843643 0.170 Uiso 1 1 calc R U . . . C02K C 0.7535(4) 0.7659(10) 0.8140(4) 0.090(4) Uani 1 1 d . U . . . H02K H 0.767322 0.800240 0.825023 0.108 Uiso 1 1 calc R U . . . C02L C 0.5171(5) 0.9607(11) 0.6003(6) 0.126(8) Uani 1 1 d . . . . . H02I H 0.511234 0.958815 0.575144 0.188 Uiso 1 1 calc R U . . . H02J H 0.537874 0.977375 0.611804 0.188 Uiso 1 1 calc R U . . . H02L H 0.503274 0.989725 0.605333 0.188 Uiso 1 1 calc R U . . . C02M C 0.4602(4) 0.6565(11) 0.5291(4) 0.096(5) Uani 1 1 d . . . . . H02M H 0.470132 0.697129 0.537012 0.115 Uiso 1 1 calc R U . . . C02N C 0.7332(4) 0.7908(12) 0.9432(5) 0.123(8) Uani 1 1 d . . . . . H02N H 0.727286 0.811191 0.959664 0.147 Uiso 1 1 calc R U . . . C02O C 0.4288(5) 0.5347(12) 0.5067(5) 0.108(7) Uani 1 1 d . . . . . H02O H 0.418237 0.494370 0.500426 0.130 Uiso 1 1 calc R U . . . C02P C 0.5395(4) 0.9979(8) 0.7835(4) 0.088(5) Uani 1 1 d . . . . . H02P H 0.527766 1.016953 0.794512 0.106 Uiso 1 1 calc R U . . . C02Q C 0.7179(5) 0.8854(18) 0.6665(6) 0.165(10) Uani 1 1 d . . . . . H02Q H 0.724344 0.897595 0.648872 0.198 Uiso 1 1 calc R U . . . C02R C 0.7126(3) 0.6682(12) 0.7745(5) 0.117(8) Uani 1 1 d . . . . . H02R H 0.699124 0.635548 0.760554 0.141 Uiso 1 1 calc R U . . . C02S C 0.5040(4) 0.3997(10) 0.7073(4) 0.091(5) Uani 1 1 d . . . . . H02S H 0.484229 0.382338 0.700570 0.109 Uiso 1 1 calc R U . . . C02T C 0.7253(4) 0.8176(13) 0.7184(6) 0.129(7) Uani 1 1 d . . . . . H02T H 0.737679 0.787505 0.735443 0.155 Uiso 1 1 calc R U . . . C02V C 0.7000(3) 0.5047(11) 0.7321(5) 0.104(6) Uani 1 1 d . . . . . C02W C 0.7642(4) 0.7047(10) 0.8069(5) 0.101(5) Uani 1 1 d . U . . . H02W H 0.785315 0.695296 0.817252 0.121 Uiso 1 1 calc R U . . . C02Y C 0.6628(2) 0.7961(8) 0.9353(2) 0.110(5) Uani 1 1 d G . . . . C9 C 0.6616(3) 0.8543(7) 0.9531(4) 0.143(7) Uani 1 1 d G . . . . H9 H 0.664218 0.895498 0.944352 0.172 Uiso 1 1 calc R U . . . C16 C 0.6565(3) 0.8508(9) 0.9840(4) 0.178(10) Uani 1 1 d G . . . . H16 H 0.655716 0.889756 0.995856 0.213 Uiso 1 1 calc R U . . . C21 C 0.6526(3) 0.7892(11) 0.9971(3) 0.167(10) Uani 1 1 d G . . . . H21 H 0.649177 0.786894 1.017709 0.200 Uiso 1 1 calc R U . . . C20 C 0.6538(3) 0.7310(8) 0.9793(3) 0.163(9) Uani 1 1 d G . . . . H20 H 0.651141 0.689774 0.988058 0.196 Uiso 1 1 calc R U . . . C030 C 0.6589(3) 0.7344(7) 0.9484(3) 0.126(6) Uani 1 1 d G . . . . H030 H 0.659644 0.695515 0.936554 0.151 Uiso 1 1 calc R U . . . C02Z C 0.6200(4) 0.5520(11) 0.6242(4) 0.096(6) Uani 1 1 d . . . . . C032 C 0.7316(4) 0.8870(11) 0.8308(6) 0.131(8) Uani 1 1 d . . . . . H03A H 0.720020 0.927841 0.826363 0.197 Uiso 1 1 calc R U . . . H03B H 0.746984 0.890238 0.821294 0.197 Uiso 1 1 calc R U . . . H03C H 0.741501 0.879206 0.855925 0.197 Uiso 1 1 calc R U . . . C033 C 0.4315(4) 0.8450(12) 0.5674(5) 0.117(7) Uani 1 1 d . . . . . H033 H 0.412908 0.863621 0.551871 0.141 Uiso 1 1 calc R U . . . C034 C 0.7512(4) 0.7235(12) 0.8997(5) 0.111(7) Uani 1 1 d . . . . . H034 H 0.756732 0.698371 0.884230 0.133 Uiso 1 1 calc R U . . . C035 C 0.7160(5) 0.5680(13) 0.6917(6) 0.141(10) Uani 1 1 d . . . . . H035 H 0.711793 0.600878 0.674435 0.169 Uiso 1 1 calc R U . . . C036 C 0.5591(4) 0.3844(10) 0.7271(5) 0.098(5) Uani 1 1 d . . . . . H036 H 0.576137 0.356413 0.732776 0.117 Uiso 1 1 calc R U . . . C037 C 0.6541(3) 0.9890(6) 0.7159(4) 0.125(8) Uani 1 1 d G U . . . C18 C 0.6680(3) 1.0397(9) 0.7047(4) 0.180(13) Uani 1 1 d G . . . . H18 H 0.671311 1.034511 0.684117 0.216 Uiso 1 1 calc R U . . . C6 C 0.6771(4) 1.0983(7) 0.7244(5) 0.167(11) Uani 1 1 d G U . . . H6 H 0.686458 1.132214 0.716902 0.200 Uiso 1 1 calc R U . . . C33 C 0.6722(4) 1.1060(7) 0.7552(5) 0.164(11) Uani 1 1 d G U . . . H33 H 0.678282 1.145198 0.768323 0.197 Uiso 1 1 calc R U . . . C10 C 0.6582(4) 1.0553(9) 0.7663(4) 0.210(18) Uani 1 1 d G . . . . H10 H 0.654959 1.060479 0.786960 0.252 Uiso 1 1 calc R U . . . C30 C 0.6492(3) 0.9967(7) 0.7467(4) 0.132(8) Uani 1 1 d G U . . . H30 H 0.639811 0.962775 0.754175 0.158 Uiso 1 1 calc R U . . . C039 C 0.6707(5) 0.6844(11) 0.6085(5) 0.107(6) Uani 1 1 d . U . . . H039 H 0.681871 0.691143 0.594743 0.129 Uiso 1 1 calc R U . . . C03D C 0.5705(4) 1.0126(9) 0.7504(5) 0.093(5) Uani 1 1 d . . . . . H03D H 0.579607 1.042250 0.740123 0.112 Uiso 1 1 calc R U . . . C03E C 0.5289(4) 0.3548(8) 0.7158(5) 0.098(5) Uani 1 1 d . . . . . H03E H 0.525925 0.308780 0.714116 0.117 Uiso 1 1 calc R U . . . C03F C 0.4129(4) 0.5924(15) 0.4941(4) 0.115(8) Uani 1 1 d . . . . . H03F H 0.392207 0.591647 0.478269 0.137 Uiso 1 1 calc R U . . . C13 C 0.5671(5) 0.6676(12) 0.5026(6) 0.120(7) Uani 1 1 d . . . . . H13 H 0.578380 0.681428 0.489869 0.144 Uiso 1 1 calc R U . . . C15 C 0.4285(5) 0.6526(13) 0.5057(5) 0.110(7) Uani 1 1 d . . . . . H15 H 0.417560 0.692168 0.497653 0.132 Uiso 1 1 calc R U . . . C17 C 0.5373(5) 0.6447(12) 0.4850(5) 0.123(8) Uani 1 1 d . . . . . H17 H 0.527654 0.645069 0.460305 0.147 Uiso 1 1 calc R U . . . C24 C 0.5542(4) 1.0367(11) 0.7683(5) 0.102(5) Uani 1 1 d . . . . . H24 H 0.553064 1.082739 0.770359 0.122 Uiso 1 1 calc R U . . . C31 C 0.7639(4) 0.7783(13) 0.9535(5) 0.119(7) Uani 1 1 d . . . . . H31 H 0.778477 0.794478 0.974953 0.143 Uiso 1 1 calc R U . . . C143 C 0.7724(4) 0.7407(14) 0.9312(6) 0.131(9) Uani 1 1 d . . . . . H143 H 0.792861 0.727462 0.938105 0.157 Uiso 1 1 calc R U . . . C75 C 0.7311(4) 0.4778(12) 0.7505(6) 0.119(7) Uani 1 1 d . . . . . H75 H 0.737015 0.451455 0.770742 0.142 Uiso 1 1 calc R U . . . C8 C 0.7456(5) 0.5394(13) 0.7079(7) 0.130(8) Uani 1 1 d . . . . . H8 H 0.760995 0.550536 0.700233 0.156 Uiso 1 1 calc R U . . . C131 C 0.7513(4) 0.4957(13) 0.7346(6) 0.122(8) Uani 1 1 d . . . . . H131 H 0.770607 0.475098 0.743470 0.147 Uiso 1 1 calc R U . . . C5 C 0.6970(3) 0.8391(11) 0.7168(4) 0.102(5) Uani 1 1 d . . . . . H5 H 0.690158 0.825077 0.733850 0.122 Uiso 1 1 calc R U . . . C7 C 0.7341(5) 0.8456(15) 0.6917(7) 0.146(8) Uani 1 1 d . . . . . H7 H 0.753477 0.833629 0.692773 0.175 Uiso 1 1 calc R U . . . C22 C 0.6904(5) 0.9098(16) 0.6665(6) 0.168(10) Uani 1 1 d . . . . . H22 H 0.679299 0.943863 0.651322 0.201 Uiso 1 1 calc R U . . . C53 C 0.6913(3) 0.4636(10) 0.7947(3) 0.121(5) Uani 1 1 d G U . . . C2 C 0.7069(4) 0.5178(8) 0.8153(6) 0.166(8) Uani 1 1 d G U . . . H2 H 0.706669 0.558809 0.804634 0.199 Uiso 1 1 calc R U . . . C32 C 0.7227(4) 0.5108(10) 0.8519(5) 0.182(8) Uani 1 1 d G U . . . H32 H 0.733144 0.547023 0.865648 0.219 Uiso 1 1 calc R U . . . C3 C 0.7231(4) 0.4495(12) 0.8678(3) 0.182(9) Uani 1 1 d G U . . . H3 H 0.733678 0.444759 0.892286 0.218 Uiso 1 1 calc R U . . . C45 C 0.7075(4) 0.3953(9) 0.8472(5) 0.148(6) Uani 1 1 d G U . . . H45 H 0.707736 0.354281 0.857911 0.178 Uiso 1 1 calc R U . . . C44 C 0.6917(4) 0.4023(8) 0.8107(5) 0.159(7) Uani 1 1 d G U . . . H44 H 0.681261 0.366065 0.796898 0.191 Uiso 1 1 calc R U . . . C25 C 0.6809(4) 0.9973(8) 0.8803(5) 0.180(13) Uani 1 1 d G . . . . H25 H 0.696382 1.029518 0.887769 0.216 Uiso 1 1 calc R U . . . C12 C 0.6508(4) 1.0149(6) 0.8578(5) 0.168(11) Uani 1 1 d G . . . . H12 H 0.646188 1.058787 0.850236 0.202 Uiso 1 1 calc R U . . . C19 C 0.6276(3) 0.9667(8) 0.8467(4) 0.147(9) Uani 1 1 d G . . . . H19 H 0.607512 0.978475 0.831697 0.176 Uiso 1 1 calc R U . . . C03A C 0.6345(2) 0.9011(7) 0.8581(3) 0.119(6) Uani 1 1 d G . . . . H03G H 0.619029 0.868893 0.850691 0.143 Uiso 1 1 calc R U . . . C02H C 0.6646(3) 0.8836(6) 0.8806(3) 0.103(5) Uani 1 1 d G . . . . C48 C 0.6878(2) 0.9317(9) 0.8917(4) 0.149(9) Uani 1 1 d G . . . . H48 H 0.707900 0.919934 0.906763 0.179 Uiso 1 1 calc R U . . . C35 C 0.6547(4) 0.6204(11) 0.6059(5) 0.109(6) Uani 1 1 d . U . . . H35 H 0.656524 0.585258 0.592181 0.130 Uiso 1 1 calc R U . . . C34 C 0.6695(4) 0.7335(14) 0.6303(5) 0.130(9) Uani 1 1 d . . . . . H34 H 0.679946 0.773564 0.631997 0.155 Uiso 1 1 calc R U . . . C28 C 0.7443(4) 0.6588(16) 0.7850(6) 0.162(12) Uani 1 1 d . . . . . H28 H 0.751668 0.621856 0.777143 0.195 Uiso 1 1 calc R U . . . C158 C 0.6670(4) 0.2920(8) 0.7050(6) 0.219(16) Uani 1 1 d G . . . . H158 H 0.681089 0.259777 0.704830 0.263 Uiso 1 1 calc R U . . . C37 C 0.6776(3) 0.3523(9) 0.7225(5) 0.167(9) Uani 1 1 d G U . . . H37 H 0.698765 0.360314 0.733995 0.200 Uiso 1 1 calc R U . . . C02J C 0.6566(3) 0.4005(7) 0.7228(4) 0.116(6) Uani 1 1 d G . . . . C038 C 0.6250(3) 0.3884(7) 0.7057(4) 0.111(5) Uani 1 1 d G . . . . H038 H 0.610954 0.420688 0.705863 0.133 Uiso 1 1 calc R U . . . C23 C 0.6144(3) 0.3282(8) 0.6882(4) 0.133(7) Uani 1 1 d G . . . . H23 H 0.593278 0.320152 0.676698 0.160 Uiso 1 1 calc R U . . . C14 C 0.6354(4) 0.2800(7) 0.6879(5) 0.218(16) Uani 1 1 d G . . . . H14 H 0.628345 0.239695 0.676181 0.262 Uiso 1 1 calc R U . . . C159 C 0.5857(8) 0.9560(16) 0.5785(9) 0.187(9) Uani 1 1 d D U . . . H159 H 0.578902 0.968929 0.554839 0.224 Uiso 1 1 calc R U . . . C36 C 0.5875(7) 1.0120(16) 0.5997(8) 0.177(8) Uani 1 1 d D U . . . H36 H 0.577249 1.052313 0.591773 0.213 Uiso 1 1 calc R U . . . C029 C 0.6079(7) 0.9964(14) 0.6361(8) 0.170(8) Uani 1 1 d D U . . . H029 H 0.614003 1.028075 0.654124 0.204 Uiso 1 1 calc R U . . . C26 C 0.6178(7) 0.9298(14) 0.6419(7) 0.154(7) Uani 1 1 d D U . . . C11 C 0.6115(7) 0.8745(16) 0.6184(8) 0.176(8) Uani 1 1 d D U . . . H11 H 0.620225 0.832869 0.626478 0.212 Uiso 1 1 calc R U . . . C1 C 0.6236(5) 0.4918(11) 0.6033(5) 0.120(7) Uani 1 1 d . . . . . H1A H 0.643090 0.470551 0.616480 0.181 Uiso 1 1 calc R U . . . H1B H 0.622711 0.506434 0.580755 0.181 Uiso 1 1 calc R U . . . H1C H 0.607100 0.460667 0.599584 0.181 Uiso 1 1 calc R U . . . C55 C 0.5910(8) 0.8848(16) 0.5816(8) 0.198(9) Uani 1 1 d D U . . . H55 H 0.583098 0.852829 0.563782 0.237 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au01 0.02951(18) 0.0904(4) 0.03887(19) -0.0047(2) 0.01310(15) -0.00360(19) Au02 0.03270(19) 0.0998(4) 0.03870(19) 0.0006(2) 0.01101(15) 0.0009(2) Au03 0.03416(19) 0.0988(4) 0.0397(2) -0.0045(2) 0.01418(16) -0.0058(2) Au04 0.0353(2) 0.1036(4) 0.0410(2) -0.0010(2) 0.01280(16) -0.0106(2) Au05 0.0348(2) 0.1026(4) 0.0455(2) -0.0003(2) 0.01207(17) -0.0102(2) Au06 0.03210(19) 0.1043(4) 0.0489(2) -0.0020(2) 0.01775(17) 0.0025(2) Au07 0.0356(2) 0.1066(4) 0.0512(2) -0.0071(2) 0.02107(17) 0.0018(2) Au08 0.03166(19) 0.1215(5) 0.0481(2) -0.0012(3) 0.01583(17) -0.0011(2) Au09 0.0381(2) 0.1240(5) 0.0453(2) -0.0049(3) 0.01802(17) -0.0149(3) Au0A 0.0365(2) 0.1352(5) 0.0499(2) -0.0100(3) 0.02019(18) -0.0125(3) Au0B 0.0588(3) 0.1268(5) 0.0511(3) -0.0195(3) 0.0278(2) -0.0155(3) Au0C 0.0380(2) 0.1292(6) 0.0518(3) 0.0008(3) 0.00652(19) -0.0070(3) Au0D 0.0542(3) 0.1280(6) 0.0610(3) 0.0004(3) 0.0253(2) -0.0295(3) Au0E 0.0429(2) 0.1299(6) 0.0798(4) -0.0110(4) 0.0249(2) 0.0163(3) P00F 0.0655(19) 0.124(3) 0.0478(15) -0.0204(18) 0.0299(14) -0.019(2) P00G 0.0464(16) 0.150(4) 0.0532(17) -0.010(2) 0.0048(13) -0.015(2) P00H 0.061(2) 0.159(5) 0.090(3) 0.031(3) 0.044(2) 0.048(3) P00I 0.057(2) 0.179(6) 0.094(3) 0.045(3) 0.022(2) -0.027(3) C00K 0.025(4) 0.102(10) 0.045(5) -0.020(6) 0.011(4) -0.011(5) C00L 0.034(4) 0.078(8) 0.037(4) 0.003(5) 0.011(4) -0.002(5) C00M 0.042(5) 0.079(9) 0.045(5) -0.006(5) 0.012(4) 0.006(5) C00N 0.036(5) 0.077(8) 0.046(5) 0.013(5) 0.012(4) 0.005(5) C00O 0.033(4) 0.077(7) 0.037(4) -0.002(4) 0.016(4) -0.010(4) C00P 0.042(5) 0.103(11) 0.052(6) -0.014(6) 0.023(5) -0.011(6) C00Q 0.040(5) 0.102(10) 0.047(6) -0.009(6) 0.011(4) -0.012(6) C00R 0.042(6) 0.125(13) 0.042(5) -0.004(6) 0.008(4) -0.027(7) C00S 0.030(5) 0.124(12) 0.036(5) -0.012(6) 0.003(4) -0.004(6) C00T 0.044(6) 0.094(10) 0.077(8) -0.016(7) 0.025(6) -0.010(6) C00U 0.044(6) 0.102(11) 0.062(7) 0.002(7) 0.014(5) -0.008(6) C00V 0.046(6) 0.124(12) 0.043(5) -0.008(6) 0.026(5) -0.005(7) C00W 0.036(5) 0.098(11) 0.058(6) -0.011(6) 0.016(5) -0.010(6) C00X 0.036(5) 0.115(12) 0.050(6) 0.004(7) 0.009(4) -0.007(6) C00Y 0.047(6) 0.073(9) 0.069(7) -0.006(6) 0.022(5) 0.001(5) C00Z 0.047(6) 0.088(10) 0.069(7) -0.019(7) 0.029(5) -0.003(6) C010 0.039(5) 0.096(10) 0.047(5) 0.003(6) 0.011(4) 0.000(6) C011 0.054(7) 0.109(12) 0.075(8) -0.018(8) 0.023(6) 0.014(7) C012 0.039(5) 0.107(11) 0.044(5) 0.024(6) 0.017(4) 0.006(6) C013 0.053(6) 0.110(11) 0.032(5) 0.003(6) 0.014(4) -0.025(6) C014 0.035(5) 0.111(10) 0.039(5) -0.013(5) 0.021(4) -0.021(5) C015 0.039(5) 0.131(13) 0.047(6) 0.018(7) 0.016(4) 0.025(7) C016 0.052(7) 0.132(14) 0.069(8) 0.024(8) 0.035(6) 0.018(8) C017 0.076(9) 0.136(15) 0.067(8) -0.016(9) 0.040(7) -0.016(9) C018 0.074(9) 0.143(15) 0.050(6) -0.024(8) 0.033(6) -0.031(10) C019 0.046(6) 0.146(16) 0.065(8) 0.001(9) 0.023(6) -0.020(8) C01B 0.047(6) 0.135(13) 0.057(6) 0.021(8) 0.027(5) 0.011(7) C01C 0.057(7) 0.110(12) 0.052(6) 0.026(7) 0.011(5) -0.007(7) C01D 0.093(11) 0.146(17) 0.097(11) 0.057(11) 0.063(10) 0.043(11) C01E 0.042(6) 0.097(11) 0.093(10) -0.012(8) 0.023(6) -0.010(6) C01F 0.062(7) 0.123(13) 0.047(6) 0.032(7) 0.014(5) -0.020(8) C01G 0.066(8) 0.091(11) 0.071(8) 0.011(7) 0.023(6) -0.026(7) C01H 0.048(6) 0.081(9) 0.076(8) -0.007(7) 0.035(6) -0.006(6) C01I 0.039(5) 0.144(14) 0.060(7) -0.027(8) 0.029(5) -0.007(7) C01J 0.038(6) 0.173(18) 0.066(8) -0.031(9) 0.019(5) -0.031(8) C01L 0.068(9) 0.18(2) 0.087(11) -0.027(12) 0.036(8) -0.023(11) C01O 0.074(9) 0.116(13) 0.058(7) 0.008(8) 0.020(6) -0.007(9) C01P 0.050(7) 0.171(18) 0.064(8) -0.007(10) 0.034(6) -0.007(9) C01R 0.049(6) 0.186(18) 0.052(6) -0.033(9) 0.028(5) -0.027(9) C01T 0.051(7) 0.117(13) 0.056(7) -0.002(7) 0.009(5) -0.001(7) C01U 0.054(8) 0.141(16) 0.073(9) 0.028(10) -0.002(6) -0.022(9) C01V 0.048(7) 0.129(14) 0.070(8) -0.005(9) 0.013(6) -0.013(8) C01X 0.046(6) 0.108(11) 0.084(9) 0.027(8) 0.031(6) 0.031(7) C01Y 0.050(7) 0.150(17) 0.101(12) 0.017(12) 0.031(8) 0.031(9) C01Z 0.062(8) 0.134(15) 0.059(7) -0.001(8) 0.017(6) -0.018(9) C020 0.056(7) 0.147(15) 0.069(8) 0.016(9) 0.042(6) 0.021(8) C021 0.058(8) 0.157(18) 0.076(10) 0.034(11) 0.010(7) 0.008(10) C022 0.059(8) 0.137(16) 0.088(10) 0.038(10) 0.009(7) -0.013(9) C023 0.052(7) 0.086(10) 0.079(8) -0.010(7) 0.030(6) -0.001(6) C024 0.079(10) 0.19(2) 0.086(10) -0.031(12) 0.053(9) -0.042(12) C025 0.068(8) 0.119(13) 0.057(7) -0.027(8) 0.031(6) -0.018(8) C026 0.057(8) 0.21(2) 0.085(10) -0.022(13) 0.042(8) -0.010(11) C02A 0.071(9) 0.22(2) 0.067(8) -0.003(10) 0.033(7) -0.043(9) C02B 0.108(14) 0.18(2) 0.083(11) 0.028(12) 0.062(10) 0.037(14) C02C 0.102(13) 0.155(19) 0.067(9) -0.012(11) 0.041(9) -0.030(13) C29 0.136(19) 0.16(2) 0.094(13) 0.035(14) 0.053(13) 0.009(16) C4 0.134(18) 0.141(19) 0.089(12) 0.022(12) 0.048(12) 0.042(15) C27 0.111(15) 0.143(19) 0.086(12) -0.010(12) 0.037(11) 0.011(13) C02U 0.080(10) 0.123(15) 0.061(8) -0.015(9) 0.028(7) -0.002(9) C01M 0.075(9) 0.120(13) 0.060(7) -0.009(8) 0.036(7) -0.013(8) C02E 0.081(10) 0.129(15) 0.070(8) 0.013(9) 0.043(8) 0.027(10) C02F 0.071(11) 0.21(3) 0.115(15) 0.028(16) 0.043(11) -0.007(13) C02G 0.102(12) 0.147(17) 0.060(8) -0.011(9) 0.042(8) -0.028(12) C02I 0.110(14) 0.139(17) 0.125(14) 0.040(13) 0.084(12) 0.061(12) C02K 0.068(7) 0.115(9) 0.085(7) -0.003(7) 0.030(6) -0.003(7) C02L 0.092(13) 0.137(19) 0.140(18) 0.047(15) 0.040(13) -0.006(12) C02M 0.086(11) 0.144(17) 0.064(8) 0.015(10) 0.036(8) 0.022(11) C02N 0.051(8) 0.20(2) 0.087(11) -0.032(13) 0.000(8) -0.027(11) C02O 0.095(13) 0.16(2) 0.080(11) -0.051(12) 0.045(10) -0.050(13) C02P 0.108(13) 0.068(10) 0.082(9) 0.002(8) 0.032(9) 0.027(9) C02Q 0.091(12) 0.31(3) 0.115(14) -0.046(14) 0.066(11) -0.098(14) C02R 0.042(7) 0.20(2) 0.115(13) -0.055(14) 0.035(8) 0.001(10) C02S 0.062(8) 0.130(15) 0.080(9) -0.008(10) 0.030(7) -0.016(9) C02T 0.068(9) 0.22(2) 0.112(12) -0.049(12) 0.050(9) -0.036(10) C02V 0.051(7) 0.159(18) 0.107(12) -0.034(12) 0.037(8) 0.022(9) C02W 0.071(7) 0.119(9) 0.112(9) -0.001(7) 0.036(7) -0.009(7) C02Y 0.046(7) 0.213(17) 0.053(7) -0.017(8) 0.001(6) -0.007(10) C9 0.098(14) 0.227(18) 0.102(13) -0.032(12) 0.039(11) 0.001(16) C16 0.097(15) 0.34(3) 0.093(13) -0.042(16) 0.031(12) 0.00(2) C21 0.054(9) 0.37(3) 0.071(10) -0.013(12) 0.021(8) 0.001(16) C20 0.079(12) 0.34(3) 0.061(9) 0.007(12) 0.016(8) -0.008(18) C030 0.068(9) 0.235(18) 0.067(8) -0.005(11) 0.019(7) -0.019(13) C02Z 0.065(9) 0.158(18) 0.072(9) -0.004(10) 0.036(7) 0.013(10) C032 0.053(9) 0.144(19) 0.156(18) 0.020(15) 0.000(10) -0.037(10) C033 0.056(8) 0.17(2) 0.093(11) 0.045(13) -0.003(8) -0.011(10) C034 0.061(9) 0.17(2) 0.107(13) 0.023(13) 0.037(9) 0.019(11) C035 0.112(15) 0.20(2) 0.151(18) 0.094(18) 0.093(15) 0.069(16) C036 0.058(8) 0.122(15) 0.115(13) 0.008(11) 0.037(8) 0.019(9) C037 0.075(11) 0.118(16) 0.21(2) 0.078(16) 0.083(14) 0.031(10) C18 0.080(14) 0.19(3) 0.29(4) -0.02(3) 0.09(2) -0.045(16) C6 0.163(14) 0.161(14) 0.184(14) 0.004(9) 0.077(10) 0.001(9) C33 0.165(13) 0.153(13) 0.170(13) -0.001(9) 0.066(9) -0.008(9) C10 0.20(3) 0.104(19) 0.42(5) -0.07(3) 0.22(4) -0.059(19) C30 0.076(12) 0.132(19) 0.19(2) 0.033(17) 0.053(14) 0.003(12) C039 0.103(9) 0.138(10) 0.102(9) 0.001(7) 0.063(7) -0.004(7) C03D 0.100(12) 0.077(11) 0.101(12) 0.004(9) 0.039(10) -0.031(9) C03E 0.089(11) 0.067(10) 0.147(16) 0.024(10) 0.058(11) 0.015(8) C03F 0.063(9) 0.22(3) 0.057(8) -0.032(12) 0.025(7) -0.017(13) C13 0.089(12) 0.18(2) 0.109(14) 0.025(15) 0.063(12) -0.005(13) C15 0.090(12) 0.17(2) 0.073(10) -0.001(12) 0.041(9) 0.009(13) C17 0.148(19) 0.16(2) 0.081(11) -0.027(12) 0.074(13) -0.050(16) C24 0.091(12) 0.119(15) 0.087(11) 0.019(11) 0.029(9) -0.005(11) C31 0.061(9) 0.20(2) 0.074(10) -0.015(12) 0.001(8) -0.015(12) C143 0.061(10) 0.21(3) 0.104(14) 0.042(16) 0.018(10) 0.005(13) C75 0.056(9) 0.18(2) 0.129(15) 0.034(15) 0.045(10) 0.033(11) C8 0.090(13) 0.18(2) 0.16(2) 0.011(17) 0.090(15) 0.024(14) C131 0.058(9) 0.19(2) 0.127(16) -0.009(16) 0.041(10) 0.036(12) C5 0.056(7) 0.176(17) 0.078(8) -0.028(8) 0.031(6) -0.037(8) C7 0.091(12) 0.24(3) 0.142(15) -0.078(13) 0.079(11) -0.086(12) C22 0.105(13) 0.29(3) 0.127(16) 0.025(16) 0.071(13) -0.067(14) C53 0.094(8) 0.157(9) 0.145(9) 0.004(6) 0.082(7) 0.032(7) C2 0.157(12) 0.183(10) 0.163(9) -0.003(8) 0.070(8) 0.008(8) C32 0.177(12) 0.194(11) 0.174(10) -0.002(8) 0.071(8) 0.002(9) C3 0.173(12) 0.193(11) 0.188(11) 0.001(7) 0.082(8) 0.009(9) C45 0.136(10) 0.177(10) 0.155(9) 0.005(7) 0.083(8) 0.027(8) C44 0.154(11) 0.178(10) 0.165(9) 0.014(8) 0.084(8) 0.024(8) C25 0.135(16) 0.139(15) 0.20(3) -0.009(18) -0.001(17) -0.021(14) C12 0.133(16) 0.152(17) 0.17(2) -0.007(17) 0.011(16) 0.008(12) C19 0.103(13) 0.147(15) 0.144(19) -0.014(13) 0.004(13) 0.033(10) C03A 0.079(9) 0.158(14) 0.086(11) -0.003(11) -0.003(8) 0.013(10) C02H 0.073(8) 0.134(13) 0.084(10) -0.001(10) 0.012(7) 0.004(8) C48 0.096(12) 0.154(15) 0.15(2) -0.019(15) 0.003(13) -0.011(11) C35 0.101(9) 0.143(10) 0.105(9) -0.004(7) 0.065(7) 0.006(7) C34 0.094(12) 0.23(3) 0.084(11) -0.047(14) 0.060(10) -0.059(15) C28 0.043(8) 0.28(3) 0.154(19) -0.09(2) 0.030(10) -0.004(13) C158 0.170(16) 0.126(17) 0.42(5) -0.03(2) 0.18(2) 0.012(14) C37 0.146(10) 0.166(11) 0.198(13) -0.004(9) 0.080(9) 0.034(8) C02J 0.102(10) 0.110(12) 0.167(18) 0.036(11) 0.087(11) 0.022(9) C038 0.108(10) 0.121(12) 0.123(14) 0.016(11) 0.067(11) 0.013(10) C23 0.149(16) 0.112(14) 0.17(2) 0.007(12) 0.102(16) 0.017(10) C14 0.172(18) 0.117(18) 0.42(5) -0.04(2) 0.17(2) 0.005(14) C159 0.186(13) 0.196(10) 0.183(11) 0.017(8) 0.081(9) -0.003(9) C36 0.175(12) 0.182(11) 0.174(10) 0.020(8) 0.071(8) -0.007(9) C029 0.160(12) 0.171(10) 0.180(10) 0.020(8) 0.069(8) -0.014(8) C26 0.148(11) 0.168(10) 0.154(10) 0.020(7) 0.069(8) -0.013(8) C11 0.171(12) 0.180(11) 0.178(10) 0.007(8) 0.072(8) -0.002(9) C1 0.123(16) 0.150(19) 0.125(15) -0.032(14) 0.088(14) 0.004(14) C55 0.201(13) 0.202(11) 0.186(10) -0.004(9) 0.076(8) -0.001(9) 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' Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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 Au01 Au01 Au04 133.701(16) 2_656 . ? Au01 Au01 Au06 134.862(15) 2_656 . ? Au02 Au01 Au01 111.74(2) . 2_656 ? Au02 Au01 Au04 90.196(18) . . ? Au02 Au01 Au06 60.837(17) . . ? Au03 Au01 Au01 108.55(2) . 2_656 ? Au03 Au01 Au02 139.712(19) . . ? Au03 Au01 Au04 61.137(16) . . ? Au03 Au01 Au06 90.261(18) . . ? Au06 Au01 Au04 91.406(17) . . ? C00K Au01 Au01 95.1(3) . 2_656 ? C00K Au01 Au02 51.3(3) . . ? C00K Au01 Au03 125.3(3) . . ? C00K Au01 Au04 66.8(3) . . ? C00K Au01 Au06 106.9(3) . . ? C00K Au01 C00O 171.4(3) . . ? C00O Au01 Au01 93.4(2) . 2_656 ? C00O Au01 Au02 124.0(3) . . ? C00O Au01 Au03 52.2(3) . . ? C00O Au01 Au04 107.7(2) . . ? C00O Au01 Au06 65.9(3) . . ? Au01 Au02 Au05 90.485(18) . . ? Au01 Au02 Au06 67.534(17) . . ? Au01 Au02 Au0C 163.51(2) . . ? Au06 Au02 Au05 89.029(19) . . ? Au0C Au02 Au05 75.57(2) . . ? Au0C Au02 Au06 102.89(2) . . ? C00K Au02 Au01 52.0(3) . . ? C00K Au02 Au05 68.8(3) . . ? C00K Au02 Au06 113.7(3) . . ? C00K Au02 Au0C 127.3(3) . . ? C00N Au02 Au01 128.7(3) . . ? C00N Au02 Au05 110.8(3) . . ? C00N Au02 Au06 66.9(3) . . ? C00N Au02 Au0C 51.9(3) . . ? C00N Au02 C00K 179.2(5) . . ? Au01 Au03 Au04 67.526(17) . . ? Au01 Au03 Au07 90.296(18) . . ? Au01 Au03 Au0B 161.47(2) . . ? Au04 Au03 Au07 89.219(18) . . ? Au0B Au03 Au04 102.01(2) . . ? Au0B Au03 Au07 73.86(2) . . ? C00O Au03 Au01 53.0(3) . . ? C00O Au03 Au04 114.2(3) . . ? C00O Au03 Au07 67.5(3) . . ? C00O Au03 Au0B 125.4(3) . . ? C00S Au03 Au01 129.0(3) . . ? C00S Au03 Au04 67.0(3) . . ? C00S Au03 Au07 110.8(3) . . ? C00S Au03 Au0B 52.4(4) . . ? C00S Au03 C00O 177.7(5) . . ? Au03 Au04 Au01 51.336(14) . . ? Au05 Au04 Au01 87.619(18) . . ? Au05 Au04 Au03 129.07(3) . . ? Au05 Au04 Au09 101.63(2) . . ? Au05 Au04 Au0D 57.822(17) . . ? Au09 Au04 Au01 113.13(3) . . ? Au09 Au04 Au03 75.12(2) . . ? Au09 Au04 Au0D 61.11(2) . . ? Au0D Au04 Au01 139.49(2) . . ? Au0D Au04 Au03 135.26(3) . . ? C00L Au04 Au01 65.4(3) . . ? C00L Au04 Au03 114.8(3) . . ? C00L Au04 Au05 52.8(3) . . ? C00L Au04 Au09 153.8(3) . . ? C00L Au04 Au0D 102.0(3) . . ? C00L Au04 C013 157.1(5) . . ? C013 Au04 Au01 118.0(3) . . ? C013 Au04 Au03 67.1(3) . . ? C013 Au04 Au05 145.4(3) . . ? C013 Au04 Au09 48.6(4) . . ? C013 Au04 Au0D 88.9(3) . . ? Au02 Au05 Au08 68.130(18) . . ? Au04 Au05 Au02 91.550(18) . . ? Au04 Au05 Au08 109.85(2) . . ? Au04 Au05 Au0D 64.821(18) . . ? Au0D Au05 Au02 149.75(3) . . ? Au0D Au05 Au08 101.03(3) . . ? C00L Au05 Au02 66.9(3) . . ? C00L Au05 Au04 50.3(2) . . ? C00L Au05 Au08 129.3(3) . . ? C00L Au05 Au0D 106.0(3) . . ? C00R Au05 Au02 119.3(4) . . ? C00R Au05 Au04 132.5(3) . . ? C00R Au05 Au08 59.4(5) . . ? C00R Au05 Au0D 72.0(3) . . ? C00R Au05 C00L 171.0(6) . . ? Au02 Au06 Au01 51.628(14) . . ? Au02 Au06 Au0E 134.97(3) . . ? Au07 Au06 Au01 88.193(18) . . ? Au07 Au06 Au02 130.06(3) . . ? Au07 Au06 Au08 101.53(2) . . ? Au07 Au06 Au0E 57.280(17) . . ? Au08 Au06 Au01 113.77(3) . . ? Au08 Au06 Au02 75.63(2) . . ? Au08 Au06 Au0E 60.37(2) . . ? Au0E Au06 Au01 139.18(2) . . ? C012 Au06 Au01 118.4(4) . . ? C012 Au06 Au02 67.2(4) . . ? C012 Au06 Au07 145.1(3) . . ? C012 Au06 Au08 48.7(3) . . ? C012 Au06 Au0E 88.8(3) . . ? C014 Au06 Au01 64.6(4) . . ? C014 Au06 Au02 114.4(3) . . ? C014 Au06 Au07 52.4(2) . . ? C014 Au06 Au08 153.1(3) . . ? C014 Au06 Au0E 102.2(3) . . ? C014 Au06 C012 157.6(4) . . ? Au03 Au07 Au09 67.358(18) . . ? Au06 Au07 Au03 91.132(18) . . ? Au06 Au07 Au09 109.32(2) . . ? Au06 Au07 Au0E 66.540(19) . . ? Au0E Au07 Au03 150.01(3) . . ? Au0E Au07 Au09 100.19(2) . . ? C00V Au07 Au03 119.5(4) . . ? C00V Au07 Au06 131.9(3) . . ? C00V Au07 Au09 59.9(4) . . ? C00V Au07 Au0E 69.9(3) . . ? C00V Au07 C014 172.5(6) . . ? C014 Au07 Au03 65.4(4) . . ? C014 Au07 Au06 50.8(3) . . ? C014 Au07 Au09 127.2(4) . . ? C014 Au07 Au0E 109.0(3) . . ? Au06 Au08 Au05 90.79(2) . . ? Au06 Au08 Au0A 93.95(2) . . ? Au06 Au08 Au0C 97.004(18) . . ? Au06 Au08 Au0E 64.19(2) . . ? Au0A Au08 Au05 71.59(2) . . ? Au0A Au08 Au0C 137.45(3) . . ? Au0A Au08 Au0E 60.79(2) . . ? Au0C Au08 Au05 67.280(19) . . ? Au0E Au08 Au05 122.68(2) . . ? Au0E Au08 Au0C 157.17(3) . . ? C00Q Au08 Au05 64.7(4) . . ? C00Q Au08 Au06 140.2(3) . . ? C00Q Au08 Au0A 49.9(3) . . ? C00Q Au08 Au0C 101.0(3) . . ? C00Q Au08 Au0E 101.8(3) . . ? C012 Au08 Au05 110.9(4) . . ? C012 Au08 Au06 53.1(3) . . ? C012 Au08 Au0A 146.4(3) . . ? C012 Au08 Au0C 63.1(4) . . ? C012 Au08 Au0E 94.3(4) . . ? C012 Au08 C00Q 163.0(5) . . ? Au04 Au09 Au07 91.44(2) . . ? Au04 Au09 Au0A 94.03(2) . . ? Au04 Au09 Au0B 98.270(19) . . ? Au04 Au09 Au0D 62.76(2) . . ? Au0A Au09 Au07 71.47(2) . . ? Au0A Au09 Au0B 136.63(3) . . ? Au0A Au09 Au0D 61.35(2) . . ? Au0B Au09 Au07 66.82(2) . . ? Au0D Au09 Au07 122.51(2) . . ? Au0D Au09 Au0B 157.35(3) . . ? C013 Au09 Au04 53.2(3) . . ? C013 Au09 Au07 111.9(3) . . ? C013 Au09 Au0A 146.5(3) . . ? C013 Au09 Au0B 64.8(3) . . ? C013 Au09 Au0D 93.0(3) . . ? C013 Au09 C01I 163.2(5) . . ? C01I Au09 Au04 140.4(3) . . ? C01I Au09 Au07 64.5(4) . . ? C01I Au09 Au0A 49.8(3) . . ? C01I Au09 Au0B 99.9(4) . . ? C01I Au09 Au0D 102.7(4) . . ? Au08 Au0A Au0D 107.49(3) . . ? Au08 Au0A Au0E 61.09(2) . . ? Au09 Au0A Au08 124.85(2) . . ? Au09 Au0A Au0D 60.81(2) . . ? Au09 Au0A Au0E 107.80(3) . . ? Au0E Au0A Au0D 157.26(2) . . ? C00Q Au0A Au08 49.9(4) . . ? C00Q Au0A Au09 137.9(4) . . ? C00Q Au0A Au0D 80.4(4) . . ? C00Q Au0A Au0E 102.1(4) . . ? C01I Au0A Au08 137.7(4) . . ? C01I Au0A Au09 49.4(4) . . ? C01I Au0A Au0D 101.9(5) . . ? C01I Au0A Au0E 80.3(5) . . ? C01I Au0A C00Q 168.4(4) . . ? Au03 Au0B Au09 73.962(18) . . ? P00F Au0B Au03 144.82(11) . . ? P00F Au0B Au09 128.05(9) . . ? C00S Au0B Au03 50.3(3) . . ? C00S Au0B Au09 65.7(3) . . ? C00S Au0B P00F 156.8(3) . . ? Au02 Au0C Au08 72.758(18) . . ? P00G Au0C Au02 143.24(13) . . ? P00G Au0C Au08 128.77(11) . . ? C00N Au0C Au02 50.8(3) . . ? C00N Au0C Au08 64.6(3) . . ? C00N Au0C P00G 158.6(3) . . ? Au05 Au0D Au04 57.357(16) . . ? Au05 Au0D Au09 97.61(2) . . ? Au05 Au0D Au0A 77.46(2) . . ? Au09 Au0D Au04 56.133(17) . . ? Au09 Au0D Au0A 57.85(2) . . ? Au0A Au0D Au04 87.96(2) . . ? P00I Au0D Au04 139.47(13) . . ? P00I Au0D Au05 144.82(16) . . ? P00I Au0D Au09 117.23(15) . . ? P00I Au0D Au0A 124.21(17) . . ? Au07 Au0E Au06 56.180(16) . . ? Au07 Au0E Au08 96.96(2) . . ? Au07 Au0E Au0A 77.76(3) . . ? Au08 Au0E Au06 55.434(17) . . ? Au0A Au0E Au06 87.17(2) . . ? Au0A Au0E Au08 58.12(2) . . ? P00H Au0E Au06 138.26(11) . . ? P00H Au0E Au07 145.36(15) . . ? P00H Au0E Au08 116.78(14) . . ? P00H Au0E Au0A 125.74(15) . . ? C017 P00F Au0B 113.2(6) . . ? C017 P00F C018 104.4(7) . . ? C018 P00F Au0B 108.0(5) . . ? C01M P00F Au0B 114.4(3) . . ? C01M P00F C017 108.0(7) . . ? C01M P00F C018 108.3(8) . . ? C01Z P00G Au0C 114.7(6) . . ? C01Z P00G C02Y 104.7(6) . . ? C01Z P00G C02H 108.8(8) . . ? C02Y P00G Au0C 108.0(5) . . ? C02Y P00G C02H 105.4(8) . . ? C02H P00G Au0C 114.3(4) . . ? C02V P00H Au0E 113.4(7) . . ? C02V P00H C53 102.8(8) . . ? C53 P00H Au0E 111.5(5) . . ? C02J P00H Au0E 115.1(5) . . ? C02J P00H C02V 103.5(8) . . ? C02J P00H C53 109.5(9) . . ? C02A P00I Au0D 108.6(8) . . ? C02A P00I C26 103.7(10) . . ? C037 P00I Au0D 115.0(6) . . ? C037 P00I C02A 105.6(8) . . ? C037 P00I C26 112.5(10) . . ? C26 P00I Au0D 110.6(9) . . ? Au02 C00K Au01 76.7(5) . . ? C00L C00K Au01 111.6(7) . . ? C00L C00K Au02 113.0(7) . . ? C00L C00K C00M 118.1(12) . . ? C00M C00K Au01 118.7(8) . . ? C00M C00K Au02 111.7(8) . . ? Au04 C00L Au05 76.9(3) . . ? C00K C00L Au04 116.2(8) . . ? C00K C00L Au05 111.2(8) . . ? C00K C00L C00Y 120.3(10) . . ? C00Y C00L Au04 112.5(8) . . ? C00Y C00L Au05 111.6(7) . . ? C00K C00M H00M 118.3 . . ? C010 C00M C00K 123.5(12) . . ? C010 C00M H00M 118.3 . . ? Au02 C00N Au0C 77.3(4) . . ? C012 C00N Au02 111.5(7) . . ? C012 C00N Au0C 107.6(8) . . ? C012 C00N C015 120.4(12) . . ? C015 C00N Au02 121.7(8) . . ? C015 C00N Au0C 108.3(9) . . ? Au03 C00O Au01 74.8(4) . . ? C00W C00O Au01 118.4(8) . . ? C00W C00O Au03 109.3(8) . . ? C014 C00O Au01 110.8(7) . . ? C014 C00O Au03 111.8(7) . . ? C014 C00O C00W 121.9(12) . . ? C00W C00P C00T 119.0(12) . . ? C00W C00P C01H 120.5(11) . . ? C01H C00P C00T 120.5(13) . . ? Au08 C00Q Au0A 80.3(4) . . ? C00R C00Q Au08 100.6(8) . . ? C00R C00Q Au0A 113.6(8) . . ? C00R C00Q C01J 119.7(13) . . ? C01J C00Q Au08 120.0(12) . . ? C01J C00Q Au0A 115.6(9) . . ? C00Q C00R Au05 119.7(9) . . ? C00U C00R Au05 121.3(12) . . ? C00U C00R C00Q 119.0(12) . . ? Au03 C00S Au0B 77.4(5) . . ? C00X C00S Au03 124.0(9) . . ? C00X C00S Au0B 108.8(8) . . ? C013 C00S Au03 112.5(8) . . ? C013 C00S Au0B 106.3(9) . . ? C013 C00S C00X 117.9(14) . . ? C00P C00T H00A 109.5 . . ? C00P C00T H00B 109.5 . . ? C00P C00T H00C 109.5 . . ? H00A C00T H00B 109.5 . . ? H00A C00T H00C 109.5 . . ? H00B C00T H00C 109.5 . . ? C00R C00U H00U 119.9 . . ? C01V C00U C00R 120.3(16) . . ? C01V C00U H00U 119.9 . . ? C01I C00V Au07 118.7(9) . . ? C01I C00V C020 120.0(11) . . ? C020 C00V Au07 121.2(11) . . ? C00O C00W H00W 119.8 . . ? C00P C00W C00O 120.3(12) . . ? C00P C00W H00W 119.8 . . ? C01C C00X C00S 122.7(12) . . ? C01C C00X C01E 118.3(13) . . ? C01E C00X C00S 119.0(14) . . ? C00L C00Y C01T 118.8(13) . . ? C01G C00Y C00L 121.6(12) . . ? C01G C00Y C01T 119.3(14) . . ? C01H C00Z C014 117.7(12) . . ? C023 C00Z C014 119.6(11) . . ? C023 C00Z C01H 122.5(14) . . ? C00M C010 C011 122.8(13) . . ? C00M C010 C01T 119.7(12) . . ? C01T C010 C011 117.5(14) . . ? C010 C011 H01A 109.5 . . ? C010 C011 H01B 109.5 . . ? C010 C011 H01C 109.5 . . ? H01A C011 H01B 109.5 . . ? H01A C011 H01C 109.5 . . ? H01B C011 H01C 109.5 . . ? Au08 C012 Au06 78.2(3) . . ? C00N C012 Au06 104.1(7) . . ? C00N C012 Au08 116.1(10) . . ? C01P C012 Au06 106.8(10) . . ? C01P C012 Au08 120.3(9) . . ? C01P C012 C00N 119.5(11) . . ? Au09 C013 Au04 78.2(4) . . ? C00S C013 Au04 103.7(7) . . ? C00S C013 Au09 114.4(11) . . ? C01F C013 Au04 109.6(9) . . ? C01F C013 Au09 121.2(9) . . ? C01F C013 C00S 119.1(12) . . ? Au06 C014 Au07 76.8(3) . . ? C00O C014 Au06 118.5(9) . . ? C00O C014 Au07 115.3(9) . . ? C00O C014 C00Z 117.9(9) . . ? C00Z C014 Au06 110.7(8) . . ? C00Z C014 Au07 110.6(8) . . ? C00N C015 C01B 120.8(14) . . ? C016 C015 C00N 118.7(12) . . ? C016 C015 C01B 120.4(12) . . ? C015 C016 C01D 117.9(14) . . ? C015 C016 C01X 122.1(12) . . ? C01D C016 C01X 119.9(16) . . ? C01L C017 P00F 116.9(12) . . ? C02G C017 P00F 121.8(13) . . ? C02G C017 C01L 121.4(15) . . ? C025 C018 P00F 120.5(15) . . ? C02M C018 P00F 118.3(14) . . ? C02M C018 C025 121.2(16) . . ? C01V C019 C01J 116.1(14) . . ? C01V C019 C02K 122.8(16) . . ? C02K C019 C01J 121.1(18) . . ? C015 C01B H01D 120.9 . . ? C02E C01B C015 118.3(16) . . ? C02E C01B H01D 120.9 . . ? C00X C01C C01O 118.1(13) . . ? C00X C01C C022 118.6(14) . . ? C022 C01C C01O 123.2(15) . . ? C016 C01D H01E 120.0 . . ? C02B C01D C016 119.9(17) . . ? C02B C01D H01E 120.0 . . ? C00X C01E H01F 118.7 . . ? C01U C01E C00X 122.6(16) . . ? C01U C01E H01F 118.7 . . ? C013 C01F H01G 119.0 . . ? C01O C01F C013 121.9(13) . . ? C01O C01F H01G 119.0 . . ? C00Y C01G H01H 120.3 . . ? C03D C01G C00Y 119.3(16) . . ? C03D C01G H01H 120.3 . . ? C00P C01H C00Z 121.1(13) . . ? C00P C01H C02S 122.4(12) . . ? C02S C01H C00Z 116.4(13) . . ? Au09 C01I Au0A 80.7(5) . . ? C00V C01I Au09 103.3(8) . . ? C00V C01I Au0A 112.7(9) . . ? C00V C01I C01R 119.1(13) . . ? C01R C01I Au09 119.7(14) . . ? C01R C01I Au0A 114.9(9) . . ? C00Q C01J C019 121.2(16) . . ? C02R C01J C00Q 123.2(15) . . ? C02R C01J C019 115.5(14) . . ? C017 C01L H01L 121.5 . . ? C017 C01L C02F 117.1(17) . . ? C02F C01L H01L 121.5 . . ? C01C C01O C02L 120.8(15) . . ? C01F C01O C01C 120.1(15) . . ? C01F C01O C02L 118.8(15) . . ? C012 C01P H01P 118.0 . . ? C012 C01P C01X 124.0(13) . . ? C01X C01P H01P 118.0 . . ? C01I C01R C026 118.3(16) . . ? C024 C01R C01I 123.4(16) . . ? C024 C01R C026 117.8(14) . . ? C010 C01T C00Y 119.6(15) . . ? C010 C01T C02P 122.7(15) . . ? C02P C01T C00Y 117.6(15) . . ? C01E C01U H01U 120.6 . . ? C01E C01U C033 118.9(15) . . ? C033 C01U H01U 120.6 . . ? C00U C01V C032 117.9(17) . . ? C019 C01V C00U 123.7(15) . . ? C019 C01V C032 118.1(15) . . ? C016 C01X C02I 121.9(13) . . ? C01P C01X C016 114.8(15) . . ? C01P C01X C02I 123.1(14) . . ? C02V C01Y H01Y 120.2 . . ? C02V C01Y C035 119.7(15) . . ? C035 C01Y H01Y 120.2 . . ? C021 C01Z P00G 118.5(12) . . ? C021 C01Z C02N 114.7(17) . . ? C02N C01Z P00G 126.8(15) . . ? C00V C020 H020 117.2 . . ? C02Z C020 C00V 125.6(18) . . ? C02Z C020 H020 117.2 . . ? C01Z C021 H021 119.0 . . ? C01Z C021 C034 122.0(17) . . ? C034 C021 H021 119.0 . . ? C01C C022 H022 119.9 . . ? C01C C022 C033 120.1(17) . . ? C033 C022 H022 119.9 . . ? C00Z C023 H023 120.6 . . ? C036 C023 C00Z 118.8(13) . . ? C036 C023 H023 120.6 . . ? C01R C024 H024 117.6 . . ? C01R C024 C34 124.8(19) . . ? C34 C024 H024 117.6 . . ? C018 C025 H025 120.4 . . ? C02O C025 C018 119.2(19) . . ? C02O C025 H025 120.4 . . ? C01R C026 C02Z 121.1(13) . . ? C35 C026 C01R 121(2) . . ? C35 C026 C02Z 118.2(19) . . ? C5 C02A P00I 120.4(12) . . ? C5 C02A C22 123(2) . . ? C22 C02A P00I 115(2) . . ? C01D C02B H02B 119.7 . . ? C02E C02B C01D 120.6(16) . . ? C02E C02B H02B 119.7 . . ? C29 C02C H02C 120.0 . . ? C29 C02C C01M 120.0 . . ? C01M C02C H02C 120.0 . . ? C02C C29 H29 120.0 . . ? C4 C29 C02C 120.0 . . ? C4 C29 H29 120.0 . . ? C29 C4 H4 120.0 . . ? C29 C4 C27 120.0 . . ? C27 C4 H4 120.0 . . ? C4 C27 H27 120.0 . . ? C4 C27 C02U 120.0 . . ? C02U C27 H27 120.0 . . ? C27 C02U H02U 120.0 . . ? C01M C02U C27 120.0 . . ? C01M C02U H02U 120.0 . . ? C02C C01M P00F 118.7(6) . . ? C02U C01M P00F 121.2(6) . . ? C02U C01M C02C 120.0 . . ? C01B C02E H02E 118.8 . . ? C02B C02E C01B 122.5(15) . . ? C02B C02E H02E 118.8 . . ? C01L C02F H02F 118.1 . . ? C13 C02F C01L 124(2) . . ? C13 C02F H02F 118.1 . . ? C017 C02G H02G 120.2 . . ? C017 C02G C17 119.7(17) . . ? C17 C02G H02G 120.2 . . ? C01X C02I H02A 109.5 . . ? C01X C02I H02D 109.5 . . ? C01X C02I H02H 109.5 . . ? H02A C02I H02D 109.5 . . ? H02A C02I H02H 109.5 . . ? H02D C02I H02H 109.5 . . ? C019 C02K H02K 120.4 . . ? C019 C02K C02W 119.1(18) . . ? C02W C02K H02K 120.4 . . ? C01O C02L H02I 109.5 . . ? C01O C02L H02J 109.5 . . ? C01O C02L H02L 109.5 . . ? H02I C02L H02J 109.5 . . ? H02I C02L H02L 109.5 . . ? H02J C02L H02L 109.5 . . ? C018 C02M H02M 122.1 . . ? C018 C02M C15 116(2) . . ? C15 C02M H02M 122.1 . . ? C01Z C02N H02N 116.9 . . ? C31 C02N C01Z 126(2) . . ? C31 C02N H02N 116.9 . . ? C025 C02O H02O 118.8 . . ? C025 C02O C03F 122.3(19) . . ? C03F C02O H02O 118.8 . . ? C01T C02P H02P 120.8 . . ? C24 C02P C01T 118.3(17) . . ? C24 C02P H02P 120.8 . . ? C7 C02Q H02Q 121.0 . . ? C7 C02Q C22 118(2) . . ? C22 C02Q H02Q 121.0 . . ? C01J C02R H02R 118.3 . . ? C28 C02R C01J 123.3(19) . . ? C28 C02R H02R 118.3 . . ? C01H C02S H02S 118.2 . . ? C01H C02S C03E 123.7(15) . . ? C03E C02S H02S 118.2 . . ? C5 C02T H02T 122.6 . . ? C5 C02T C7 115(2) . . ? C7 C02T H02T 122.6 . . ? C01Y C02V P00H 118.4(11) . . ? C01Y C02V C75 121.6(16) . . ? C75 C02V P00H 119.8(17) . . ? C02K C02W H02W 119.5 . . ? C28 C02W C02K 121.1(19) . . ? C28 C02W H02W 119.5 . . ? C9 C02Y P00G 122.2(9) . . ? C9 C02Y C030 120.0 . . ? C030 C02Y P00G 117.8(9) . . ? C02Y C9 H9 120.0 . . ? C16 C9 C02Y 120.0 . . ? C16 C9 H9 120.0 . . ? C9 C16 H16 120.0 . . ? C9 C16 C21 120.0 . . ? C21 C16 H16 120.0 . . ? C16 C21 H21 120.0 . . ? C20 C21 C16 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C20 H20 120.0 . . ? C030 C20 C21 120.0 . . ? C030 C20 H20 120.0 . . ? C02Y C030 H030 120.0 . . ? C20 C030 C02Y 120.0 . . ? C20 C030 H030 120.0 . . ? C020 C02Z C026 115.7(17) . . ? C020 C02Z C1 122.5(19) . . ? C026 C02Z C1 121.7(14) . . ? C01V C032 H03A 109.5 . . ? C01V C032 H03B 109.5 . . ? C01V C032 H03C 109.5 . . ? H03A C032 H03B 109.5 . . ? H03A C032 H03C 109.5 . . ? H03B C032 H03C 109.5 . . ? C01U C033 C022 121.4(16) . . ? C01U C033 H033 119.3 . . ? C022 C033 H033 119.3 . . ? C021 C034 H034 120.0 . . ? C143 C034 C021 120(2) . . ? C143 C034 H034 120.0 . . ? C01Y C035 H035 120.6 . . ? C8 C035 C01Y 118.7(18) . . ? C8 C035 H035 120.6 . . ? C023 C036 H036 118.6 . . ? C023 C036 C03E 122.8(15) . . ? C03E C036 H036 118.6 . . ? C18 C037 P00I 120.0(10) . . ? C18 C037 C30 120.0 . . ? C30 C037 P00I 120.0(10) . . ? C037 C18 H18 120.0 . . ? C037 C18 C6 120.0 . . ? C6 C18 H18 120.0 . . ? C18 C6 H6 120.0 . . ? C33 C6 C18 120.0 . . ? C33 C6 H6 120.0 . . ? C6 C33 H33 120.0 . . ? C6 C33 C10 120.0 . . ? C10 C33 H33 120.0 . . ? C33 C10 H10 120.0 . . ? C33 C10 C30 120.0 . . ? C30 C10 H10 120.0 . . ? C037 C30 H30 120.0 . . ? C10 C30 C037 120.0 . . ? C10 C30 H30 120.0 . . ? C35 C039 H039 119.2 . . ? C34 C039 H039 119.2 . . ? C34 C039 C35 121.5(17) . . ? C01G C03D H03D 119.5 . . ? C01G C03D C24 120.9(17) . . ? C24 C03D H03D 119.5 . . ? C02S C03E C036 115.8(16) . . ? C02S C03E H03E 122.1 . . ? C036 C03E H03E 122.1 . . ? C02O C03F H03F 120.9 . . ? C02O C03F C15 118.2(17) . . ? C15 C03F H03F 120.9 . . ? C02F C13 H13 120.1 . . ? C02F C13 C17 119.8(17) . . ? C17 C13 H13 120.1 . . ? C02M C15 H15 118.4 . . ? C03F C15 C02M 123(2) . . ? C03F C15 H15 118.4 . . ? C02G C17 H17 120.9 . . ? C13 C17 C02G 118.2(17) . . ? C13 C17 H17 120.9 . . ? C02P C24 C03D 124(2) . . ? C02P C24 H24 117.9 . . ? C03D C24 H24 117.9 . . ? C02N C31 H31 121.4 . . ? C02N C31 C143 117.3(17) . . ? C143 C31 H31 121.4 . . ? C034 C143 C31 119.3(19) . . ? C034 C143 H143 120.4 . . ? C31 C143 H143 120.4 . . ? C02V C75 H75 123.2 . . ? C131 C75 C02V 113.6(19) . . ? C131 C75 H75 123.2 . . ? C035 C8 H8 120.6 . . ? C131 C8 C035 118.7(17) . . ? C131 C8 H8 120.6 . . ? C75 C131 H131 116.6 . . ? C8 C131 C75 126.7(17) . . ? C8 C131 H131 116.6 . . ? C02A C5 C02T 120.3(18) . . ? C02A C5 H5 119.8 . . ? C02T C5 H5 119.8 . . ? C02Q C7 C02T 126(2) . . ? C02Q C7 H7 116.8 . . ? C02T C7 H7 116.8 . . ? C02A C22 H22 121.9 . . ? C02Q C22 C02A 116(3) . . ? C02Q C22 H22 121.9 . . ? C2 C53 P00H 116.7(13) . . ? C2 C53 C44 120.0 . . ? C44 C53 P00H 123.3(13) . . ? C53 C2 H2 120.0 . . ? C32 C2 C53 120.0 . . ? C32 C2 H2 120.0 . . ? C2 C32 H32 120.0 . . ? C3 C32 C2 120.0 . . ? C3 C32 H32 120.0 . . ? C32 C3 H3 120.0 . . ? C32 C3 C45 120.0 . . ? C45 C3 H3 120.0 . . ? C3 C45 H45 120.0 . . ? C3 C45 C44 120.0 . . ? C44 C45 H45 120.0 . . ? C53 C44 H44 120.0 . . ? C45 C44 C53 120.0 . . ? C45 C44 H44 120.0 . . ? C12 C25 H25 120.0 . . ? C12 C25 C48 120.0 . . ? C48 C25 H25 120.0 . . ? C25 C12 H12 120.0 . . ? C19 C12 C25 120.0 . . ? C19 C12 H12 120.0 . . ? C12 C19 H19 120.0 . . ? C12 C19 C03A 120.0 . . ? C03A C19 H19 120.0 . . ? C19 C03A H03G 120.0 . . ? C19 C03A C02H 120.0 . . ? C02H C03A H03G 120.0 . . ? C03A C02H P00G 115.7(8) . . ? C48 C02H P00G 124.2(8) . . ? C48 C02H C03A 120.0 . . ? C25 C48 H48 120.0 . . ? C02H C48 C25 120.0 . . ? C02H C48 H48 120.0 . . ? C026 C35 C039 116.2(19) . . ? C026 C35 H35 121.9 . . ? C039 C35 H35 121.9 . . ? C024 C34 H34 120.8 . . ? C039 C34 C024 118(2) . . ? C039 C34 H34 120.8 . . ? C02R C28 H28 120.6 . . ? C02W C28 C02R 119(2) . . ? C02W C28 H28 120.6 . . ? C37 C158 H158 120.0 . . ? C37 C158 C14 120.0 . . ? C14 C158 H158 120.0 . . ? C158 C37 H37 120.0 . . ? C158 C37 C02J 120.0 . . ? C02J C37 H37 120.0 . . ? C37 C02J P00H 121.1(9) . . ? C038 C02J P00H 118.9(9) . . ? C038 C02J C37 120.0 . . ? C02J C038 H038 120.0 . . ? C23 C038 C02J 120.0 . . ? C23 C038 H038 120.0 . . ? C038 C23 H23 120.0 . . ? C038 C23 C14 120.0 . . ? C14 C23 H23 120.0 . . ? C158 C14 H14 120.0 . . ? C23 C14 C158 120.0 . . ? C23 C14 H14 120.0 . . ? C36 C159 H159 109.8 . . ? C36 C159 C55 140(3) . . ? C55 C159 H159 109.8 . . ? C159 C36 H36 125.7 . . ? C159 C36 C029 109(3) . . ? C029 C36 H36 125.7 . . ? C36 C029 H029 122.6 . . ? C26 C029 C36 115(3) . . ? C26 C029 H029 122.6 . . ? C029 C26 P00I 111(2) . . ? C029 C26 C11 131(3) . . ? C11 C26 P00I 118(2) . . ? C26 C11 H11 121.0 . . ? C26 C11 C55 118(3) . . ? C55 C11 H11 121.0 . . ? C02Z C1 H1A 109.5 . . ? C02Z C1 H1B 109.5 . . ? C02Z C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C159 C55 H55 127.7 . . ? C11 C55 C159 105(3) . . ? C11 C55 H55 127.7 . . ? 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 Au01 Au01 3.0108(8) 2_656 ? Au01 Au02 2.6841(6) . ? Au01 Au03 2.6774(6) . ? Au01 Au04 3.1686(7) . ? Au01 Au06 3.1638(7) . ? Au01 C00K 2.173(12) . ? Au01 C00O 2.216(11) . ? Au02 Au05 3.0682(7) . ? Au02 Au06 2.9897(8) . ? Au02 Au0C 2.7002(6) . ? Au02 C00K 2.152(13) . ? Au02 C00N 2.145(11) . ? Au03 Au04 3.0030(7) . ? Au03 Au07 3.0934(7) . ? Au03 Au0B 2.6900(6) . ? Au03 C00O 2.191(11) . ? Au03 C00S 2.121(14) . ? Au04 Au05 2.7269(6) . ? Au04 Au09 2.7371(7) . ? Au04 Au0D 2.9308(7) . ? Au04 C00L 2.154(10) . ? Au04 C013 2.240(10) . ? Au05 Au08 3.2087(9) . ? Au05 Au0D 2.7410(7) . ? Au05 C00L 2.230(10) . ? Au05 C00R 2.058(12) . ? Au06 Au07 2.7120(6) . ? Au06 Au08 2.7390(7) . ? Au06 Au0E 2.9945(7) . ? Au06 C012 2.239(11) . ? Au06 C014 2.158(10) . ? Au07 Au09 3.2249(9) . ? Au07 Au0E 2.7464(7) . ? Au07 C00V 2.073(10) . ? Au07 C014 2.208(9) . ? Au08 Au0A 2.8046(7) . ? Au08 Au0C 3.1930(8) . ? Au08 Au0E 2.8913(9) . ? Au08 C00Q 2.176(13) . ? Au08 C012 2.103(11) . ? Au09 Au0A 2.7989(7) . ? Au09 Au0B 3.1106(7) . ? Au09 Au0D 2.8861(9) . ? Au09 C013 2.096(14) . ? Au09 C01I 2.154(14) . ? Au0A Au0D 2.9011(11) . ? Au0A Au0E 2.8828(11) . ? Au0A C00Q 2.176(11) . ? Au0A C01I 2.167(12) . ? Au0B P00F 2.254(4) . ? Au0B C00S 2.183(14) . ? Au0C P00G 2.259(4) . ? Au0C C00N 2.178(13) . ? Au0D P00I 2.259(5) . ? Au0E P00H 2.264(4) . ? P00F C017 1.807(14) . ? P00F C018 1.815(15) . ? P00F C01M 1.802(11) . ? P00G C01Z 1.791(17) . ? P00G C02Y 1.802(10) . ? P00G C02H 1.826(13) . ? P00H C02V 1.810(18) . ? P00H C53 1.888(13) . ? P00H C02J 1.807(13) . ? P00I C02A 1.88(2) . ? P00I C037 1.756(14) . ? P00I C26 1.93(3) . ? C00K C00L 1.417(16) . ? C00K C00M 1.428(15) . ? C00L C00Y 1.433(18) . ? C00M H00M 0.9300 . ? C00M C010 1.351(18) . ? C00N C012 1.400(17) . ? C00N C015 1.431(16) . ? C00O C00W 1.448(14) . ? C00O C014 1.337(16) . ? C00P C00T 1.505(15) . ? C00P C00W 1.33(2) . ? C00P C01H 1.386(18) . ? C00Q C00R 1.40(2) . ? C00Q C01J 1.407(17) . ? C00R C00U 1.400(19) . ? C00S C00X 1.463(16) . ? C00S C013 1.416(16) . ? C00T H00A 0.9600 . ? C00T H00B 0.9600 . ? C00T H00C 0.9600 . ? C00U H00U 0.9300 . ? C00U C01V 1.387(18) . ? C00V C01I 1.40(2) . ? C00V C020 1.40(2) . ? C00W H00W 0.9300 . ? C00X C01C 1.36(2) . ? C00X C01E 1.434(17) . ? C00Y C01G 1.430(18) . ? C00Y C01T 1.446(19) . ? C00Z C014 1.48(2) . ? C00Z C01H 1.417(16) . ? C00Z C023 1.398(18) . ? C010 C011 1.493(17) . ? C010 C01T 1.43(2) . ? C011 H01A 0.9600 . ? C011 H01B 0.9600 . ? C011 H01C 0.9600 . ? C012 C01P 1.38(2) . ? C013 C01F 1.41(2) . ? C015 C016 1.38(2) . ? C015 C01B 1.438(18) . ? C016 C01D 1.472(18) . ? C016 C01X 1.48(2) . ? C017 C01L 1.38(2) . ? C017 C02G 1.37(2) . ? C018 C025 1.43(2) . ? C018 C02M 1.39(2) . ? C019 C01J 1.45(2) . ? C019 C01V 1.36(2) . ? C019 C02K 1.39(2) . ? C01B H01D 0.9300 . ? C01B C02E 1.388(19) . ? C01C C01O 1.44(2) . ? C01C C022 1.39(2) . ? C01D H01E 0.9300 . ? C01D C02B 1.37(2) . ? C01E H01F 0.9300 . ? C01E C01U 1.32(2) . ? C01F H01G 0.9300 . ? C01F C01O 1.39(2) . ? C01G H01H 0.9300 . ? C01G C03D 1.35(2) . ? C01H C02S 1.40(2) . ? C01I C01R 1.427(16) . ? C01J C02R 1.40(3) . ? C01L H01L 0.9300 . ? C01L C02F 1.39(2) . ? C01O C02L 1.50(2) . ? C01P H01P 0.9300 . ? C01P C01X 1.40(2) . ? C01R C024 1.31(3) . ? C01R C026 1.45(3) . ? C01T C02P 1.43(2) . ? C01U H01U 0.9300 . ? C01U C033 1.34(3) . ? C01V C032 1.51(2) . ? C01X C02I 1.48(2) . ? C01Y H01Y 0.9300 . ? C01Y C02V 1.39(3) . ? C01Y C035 1.44(2) . ? C01Z C021 1.32(2) . ? C01Z C02N 1.36(2) . ? C020 H020 0.9300 . ? C020 C02Z 1.338(18) . ? C021 H021 0.9300 . ? C021 C034 1.44(2) . ? C022 H022 0.9300 . ? C022 C033 1.40(2) . ? C023 H023 0.9300 . ? C023 C036 1.36(2) . ? C024 H024 0.9300 . ? C024 C34 1.41(2) . ? C025 H025 0.9300 . ? C025 C02O 1.35(2) . ? C026 C02Z 1.47(3) . ? C026 C35 1.42(2) . ? C02A C5 1.30(3) . ? C02A C22 1.45(2) . ? C02B H02B 0.9300 . ? C02B C02E 1.36(3) . ? C02C H02C 0.9300 . ? C02C C29 1.3900 . ? C02C C01M 1.3900 . ? C29 H29 0.9300 . ? C29 C4 1.3900 . ? C4 H4 0.9300 . ? C4 C27 1.3900 . ? C27 H27 0.9300 . ? C27 C02U 1.3900 . ? C02U H02U 0.9300 . ? C02U C01M 1.3900 . ? C02E H02E 0.9300 . ? C02F H02F 0.9300 . ? C02F C13 1.34(3) . ? C02G H02G 0.9300 . ? C02G C17 1.44(2) . ? C02I H02A 0.9600 . ? C02I H02D 0.9600 . ? C02I H02H 0.9600 . ? C02K H02K 0.9300 . ? C02K C02W 1.40(2) . ? C02L H02I 0.9600 . ? C02L H02J 0.9600 . ? C02L H02L 0.9600 . ? C02M H02M 0.9300 . ? C02M C15 1.42(2) . ? C02N H02N 0.9300 . ? C02N C31 1.36(2) . ? C02O H02O 0.9300 . ? C02O C03F 1.36(3) . ? C02P H02P 0.9300 . ? C02P C24 1.35(2) . ? C02Q H02Q 0.9300 . ? C02Q C7 1.29(4) . ? C02Q C22 1.39(4) . ? C02R H02R 0.9300 . ? C02R C28 1.39(2) . ? C02S H02S 0.9300 . ? C02S C03E 1.41(2) . ? C02T H02T 0.9300 . ? C02T C5 1.38(2) . ? C02T C7 1.44(3) . ? C02V C75 1.46(2) . ? C02W H02W 0.9300 . ? C02W C28 1.36(3) . ? C02Y C9 1.3900 . ? C02Y C030 1.3900 . ? C9 H9 0.9300 . ? C9 C16 1.3900 . ? C16 H16 0.9300 . ? C16 C21 1.3900 . ? C21 H21 0.9300 . ? C21 C20 1.3900 . ? C20 H20 0.9300 . ? C20 C030 1.3900 . ? C030 H030 0.9300 . ? C02Z C1 1.53(2) . ? C032 H03A 0.9600 . ? C032 H03B 0.9600 . ? C032 H03C 0.9600 . ? C033 H033 0.9300 . ? C034 H034 0.9300 . ? C034 C143 1.32(3) . ? C035 H035 0.9300 . ? C035 C8 1.41(3) . ? C036 H036 0.9300 . ? C036 C03E 1.44(2) . ? C037 C18 1.3900 . ? C037 C30 1.3900 . ? C18 H18 0.9300 . ? C18 C6 1.3900 . ? C6 H6 0.9300 . ? C6 C33 1.3900 . ? C33 H33 0.9300 . ? C33 C10 1.3900 . ? C10 H10 0.9300 . ? C10 C30 1.3900 . ? C30 H30 0.9300 . ? C039 H039 0.9300 . ? C039 C35 1.47(3) . ? C039 C34 1.35(3) . ? C03D H03D 0.9300 . ? C03D C24 1.36(3) . ? C03E H03E 0.9300 . ? C03F H03F 0.9300 . ? C03F C15 1.39(3) . ? C13 H13 0.9300 . ? C13 C17 1.38(3) . ? C15 H15 0.9300 . ? C17 H17 0.9300 . ? C24 H24 0.9300 . ? C31 H31 0.9300 . ? C31 C143 1.37(3) . ? C143 H143 0.9300 . ? C75 H75 0.9300 . ? C75 C131 1.41(3) . ? C8 H8 0.9300 . ? C8 C131 1.35(3) . ? C131 H131 0.9300 . ? C5 H5 0.9300 . ? C7 H7 0.9300 . ? C22 H22 0.9300 . ? C53 C2 1.3900 . ? C53 C44 1.3900 . ? C2 H2 0.9300 . ? C2 C32 1.3900 . ? C32 H32 0.9300 . ? C32 C3 1.3900 . ? C3 H3 0.9300 . ? C3 C45 1.3900 . ? C45 H45 0.9300 . ? C45 C44 1.3900 . ? C44 H44 0.9300 . ? C25 H25 0.9300 . ? C25 C12 1.3900 . ? C25 C48 1.3900 . ? C12 H12 0.9300 . ? C12 C19 1.3900 . ? C19 H19 0.9300 . ? C19 C03A 1.3900 . ? C03A H03G 0.9300 . ? C03A C02H 1.3900 . ? C02H C48 1.3900 . ? C48 H48 0.9300 . ? C35 H35 0.9300 . ? C34 H34 0.9300 . ? C28 H28 0.9300 . ? C158 H158 0.9300 . ? C158 C37 1.3900 . ? C158 C14 1.3900 . ? C37 H37 0.9300 . ? C37 C02J 1.3900 . ? C02J C038 1.3900 . ? C038 H038 0.9300 . ? C038 C23 1.3900 . ? C23 H23 0.9300 . ? C23 C14 1.3900 . ? C14 H14 0.9300 . ? C159 H159 0.9300 . ? C159 C36 1.404(18) . ? C159 C55 1.445(18) . ? C36 H36 0.9300 . ? C36 C029 1.448(18) . ? C029 H029 0.9300 . ? C029 C26 1.402(18) . ? C26 C11 1.422(18) . ? C11 H11 0.9300 . ? C11 C55 1.444(18) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C55 H55 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Au01 C00K C00L Au04 0.8(10) . . . . ? Au01 C00K C00L Au05 -84.6(7) . . . . ? Au01 C00K C00L C00Y 142.2(9) . . . . ? Au01 C00K C00M C010 -140.1(10) . . . . ? Au01 C00O C00W C00P -143.9(10) . . . . ? Au01 C00O C014 Au06 4.2(10) . . . . ? Au01 C00O C014 Au07 -84.0(7) . . . . ? Au01 C00O C014 C00Z 142.3(8) . . . . ? Au02 C00K C00L Au04 85.1(7) . . . . ? Au02 C00K C00L Au05 -0.3(9) . . . . ? Au02 C00K C00L C00Y -133.5(9) . . . . ? Au02 C00K C00M C010 133.6(10) . . . . ? Au02 C00N C012 Au06 -33.6(10) . . . . ? Au02 C00N C012 Au08 50.0(10) . . . . ? Au02 C00N C012 C01P -152.6(10) . . . . ? Au02 C00N C015 C016 152.5(10) . . . . ? Au02 C00N C015 C01B -29.1(17) . . . . ? Au03 C00O C00W C00P 133.4(11) . . . . ? Au03 C00O C014 Au06 85.6(8) . . . . ? Au03 C00O C014 Au07 -2.6(10) . . . . ? Au03 C00O C014 C00Z -136.3(9) . . . . ? Au03 C00S C00X C01C 153.3(12) . . . . ? Au03 C00S C00X C01E -28.4(18) . . . . ? Au03 C00S C013 Au04 -32.7(11) . . . . ? Au03 C00S C013 Au09 50.4(10) . . . . ? Au03 C00S C013 C01F -154.9(10) . . . . ? Au04 C00L C00Y C01G -41.3(14) . . . . ? Au04 C00L C00Y C01T 144.6(9) . . . . ? Au04 C013 C01F C01O -118.4(13) . . . . ? Au05 C00L C00Y C01G 43.0(14) . . . . ? Au05 C00L C00Y C01T -131.1(10) . . . . ? Au05 C00R C00U C01V 177.7(11) . . . . ? Au06 C012 C01P C01X -115.7(14) . . . . ? Au07 C00V C01I Au09 -41.9(11) . . . . ? Au07 C00V C01I Au0A 43.5(12) . . . . ? Au07 C00V C01I C01R -177.5(11) . . . . ? Au07 C00V C020 C02Z 179.9(12) . . . . ? Au08 C00Q C00R Au05 -44.7(10) . . . . ? Au08 C00Q C00R C00U 134.9(11) . . . . ? Au08 C00Q C01J C019 -124.5(15) . . . . ? Au08 C00Q C01J C02R 56(2) . . . . ? Au08 C012 C01P C01X 158.4(11) . . . . ? Au09 C013 C01F C01O 153.8(12) . . . . ? Au09 C01I C01R C024 57(2) . . . . ? Au09 C01I C01R C026 -131.7(15) . . . . ? Au0A C00Q C00R Au05 39.2(12) . . . . ? Au0A C00Q C00R C00U -141.2(10) . . . . ? Au0A C00Q C01J C019 142.0(13) . . . . ? Au0A C00Q C01J C02R -38(2) . . . . ? Au0A C01I C01R C024 -37(2) . . . . ? Au0A C01I C01R C026 134.8(13) . . . . ? Au0B P00F C017 C01L 43.9(19) . . . . ? Au0B P00F C017 C02G -135.3(16) . . . . ? Au0B P00F C018 C025 -131.7(9) . . . . ? Au0B P00F C018 C02M 46.8(12) . . . . ? Au0B P00F C01M C02C 36.0(7) . . . . ? Au0B P00F C01M C02U -145.7(5) . . . . ? Au0B C00S C00X C01C -119.5(14) . . . . ? Au0B C00S C00X C01E 58.8(14) . . . . ? Au0B C00S C013 Au04 -115.5(6) . . . . ? Au0B C00S C013 Au09 -32.4(9) . . . . ? Au0B C00S C013 C01F 122.3(12) . . . . ? Au0C P00G C01Z C021 30.4(18) . . . . ? Au0C P00G C01Z C02N -149.1(18) . . . . ? Au0C P00G C02Y C9 -137.5(6) . . . . ? Au0C P00G C02Y C030 43.9(7) . . . . ? Au0C P00G C02H C03A 30.7(9) . . . . ? Au0C P00G C02H C48 -153.1(8) . . . . ? Au0C C00N C012 Au06 -116.5(6) . . . . ? Au0C C00N C012 Au08 -33.0(9) . . . . ? Au0C C00N C012 C01P 124.5(11) . . . . ? Au0C C00N C015 C016 -121.3(13) . . . . ? Au0C C00N C015 C01B 57.0(13) . . . . ? Au0D P00I C02A C5 -35(2) . . . . ? Au0D P00I C02A C22 157.7(16) . . . . ? Au0D P00I C037 C18 179.3(6) . . . . ? Au0D P00I C037 C30 0.4(10) . . . . ? Au0E P00H C02V C01Y -33.2(18) . . . . ? Au0E P00H C02V C75 152.1(15) . . . . ? Au0E P00H C53 C2 -60.8(9) . . . . ? Au0E P00H C53 C44 117.5(8) . . . . ? Au0E P00H C02J C37 169.5(7) . . . . ? Au0E P00H C02J C038 -10.9(10) . . . . ? P00F C017 C01L C02F -178.1(18) . . . . ? P00F C017 C02G C17 177.0(17) . . . . ? P00F C018 C025 C02O 177.8(11) . . . . ? P00F C018 C02M C15 179.7(10) . . . . ? P00G C01Z C021 C034 -178.3(16) . . . . ? P00G C01Z C02N C31 -176(2) . . . . ? P00G C02Y C9 C16 -178.5(8) . . . . ? P00G C02Y C030 C20 178.6(8) . . . . ? P00G C02H C48 C25 -176.1(12) . . . . ? P00H C02V C75 C131 172.7(17) . . . . ? P00H C53 C2 C32 178.4(9) . . . . ? P00H C53 C44 C45 -178.3(10) . . . . ? P00H C02J C038 C23 -179.6(12) . . . . ? P00I C02A C5 C02T -174.3(16) . . . . ? P00I C02A C22 C02Q 178.5(19) . . . . ? P00I C037 C18 C6 -178.9(11) . . . . ? P00I C037 C30 C10 178.9(11) . . . . ? P00I C26 C11 C55 177(2) . . . . ? C00K C00L C00Y C01G 176.0(11) . . . . ? C00K C00L C00Y C01T 1.9(16) . . . . ? C00K C00M C010 C011 -179.8(10) . . . . ? C00K C00M C010 C01T -1.0(17) . . . . ? C00L C00K C00M C010 0.0(15) . . . . ? C00L C00Y C01G C03D -178.8(13) . . . . ? C00L C00Y C01T C010 -2.8(17) . . . . ? C00L C00Y C01T C02P -179.9(12) . . . . ? C00M C00K C00L Au04 -141.9(8) . . . . ? C00M C00K C00L Au05 132.7(8) . . . . ? C00M C00K C00L C00Y -0.5(14) . . . . ? C00M C010 C01T C00Y 2.3(17) . . . . ? C00M C010 C01T C02P 179.3(12) . . . . ? C00N C012 C01P C01X 2(2) . . . . ? C00N C015 C016 C01D 177.1(14) . . . . ? C00N C015 C016 C01X -7(2) . . . . ? C00N C015 C01B C02E 177.3(13) . . . . ? C00P C01H C02S C03E -179.4(15) . . . . ? C00Q C00R C00U C01V -2(2) . . . . ? C00Q C01J C02R C28 -178(2) . . . . ? C00R C00Q C01J C019 0(2) . . . . ? C00R C00Q C01J C02R -179.4(17) . . . . ? C00R C00U C01V C019 1(2) . . . . ? C00R C00U C01V C032 174.8(15) . . . . ? C00S C00X C01C C01O -4(2) . . . . ? C00S C00X C01C C022 -179.8(15) . . . . ? C00S C00X C01E C01U -179.7(15) . . . . ? C00S C013 C01F C01O 1(2) . . . . ? C00T C00P C00W C00O 179.8(10) . . . . ? C00T C00P C01H C00Z -176.2(12) . . . . ? C00T C00P C01H C02S 0(2) . . . . ? C00V C01I C01R C024 -175.1(18) . . . . ? C00V C01I C01R C026 -3(2) . . . . ? C00V C020 C02Z C026 -1(2) . . . . ? C00V C020 C02Z C1 176.5(16) . . . . ? C00W C00O C014 Au06 -142.6(9) . . . . ? C00W C00O C014 Au07 129.2(9) . . . . ? C00W C00O C014 C00Z -4.5(15) . . . . ? C00W C00P C01H C00Z 3.3(19) . . . . ? C00W C00P C01H C02S 179.4(13) . . . . ? C00X C00S C013 Au04 122.1(10) . . . . ? C00X C00S C013 Au09 -154.8(9) . . . . ? C00X C00S C013 C01F 0.0(18) . . . . ? C00X C01C C01O C01F 4(2) . . . . ? C00X C01C C01O C02L 178.9(16) . . . . ? C00X C01C C022 C033 -1(3) . . . . ? C00X C01E C01U C033 0(3) . . . . ? C00Y C01G C03D C24 3(3) . . . . ? C00Y C01T C02P C24 -5(2) . . . . ? C00Z C01H C02S C03E -3(2) . . . . ? C00Z C023 C036 C03E -1(3) . . . . ? C010 C01T C02P C24 178.1(14) . . . . ? C011 C010 C01T C00Y -178.7(11) . . . . ? C011 C010 C01T C02P -1.7(18) . . . . ? C012 C00N C015 C016 3.0(18) . . . . ? C012 C00N C015 C01B -178.7(12) . . . . ? C012 C01P C01X C016 -6(2) . . . . ? C012 C01P C01X C02I 179.7(16) . . . . ? C013 C00S C00X C01C 2(2) . . . . ? C013 C00S C00X C01E 179.9(12) . . . . ? C013 C01F C01O C01C -3(2) . . . . ? C013 C01F C01O C02L -177.6(16) . . . . ? C014 C00O C00W C00P 0.5(17) . . . . ? C014 C00Z C01H C00P -7.2(18) . . . . ? C014 C00Z C01H C02S 176.5(12) . . . . ? C014 C00Z C023 C036 -174.3(13) . . . . ? C015 C00N C012 Au06 118.8(10) . . . . ? C015 C00N C012 Au08 -157.6(9) . . . . ? C015 C00N C012 C01P -0.2(18) . . . . ? C015 C016 C01D C02B 5(3) . . . . ? C015 C016 C01X C01P 9(2) . . . . ? C015 C016 C01X C02I -176.8(16) . . . . ? C015 C01B C02E C02B 7(3) . . . . ? C016 C015 C01B C02E -4(2) . . . . ? C016 C01D C02B C02E -3(3) . . . . ? C017 P00F C018 C025 107.7(12) . . . . ? C017 P00F C018 C02M -73.9(13) . . . . ? C017 P00F C01M C02C 163.0(7) . . . . ? C017 P00F C01M C02U -18.8(9) . . . . ? C017 C01L C02F C13 -1(4) . . . . ? C017 C02G C17 C13 3(4) . . . . ? C018 P00F C017 C01L 161.1(17) . . . . ? C018 P00F C017 C02G -18(2) . . . . ? C018 P00F C01M C02C -84.5(7) . . . . ? C018 P00F C01M C02U 93.8(8) . . . . ? C018 C025 C02O C03F 4(2) . . . . ? C018 C02M C15 C03F 1(2) . . . . ? C019 C01J C02R C28 3(3) . . . . ? C019 C02K C02W C28 13(3) . . . . ? C01B C015 C016 C01D -1(2) . . . . ? C01B C015 C016 C01X 174.2(13) . . . . ? C01C C00X C01E C01U -1(2) . . . . ? C01C C022 C033 C01U 0(3) . . . . ? C01D C016 C01X C01P -175.9(14) . . . . ? C01D C016 C01X C02I -1(2) . . . . ? C01D C02B C02E C01B -3(3) . . . . ? C01E C00X C01C C01O 178.0(14) . . . . ? C01E C00X C01C C022 2(2) . . . . ? C01E C01U C033 C022 1(3) . . . . ? C01G C00Y C01T C010 -177.1(11) . . . . ? C01G C00Y C01T C02P 5.8(19) . . . . ? C01G C03D C24 C02P -2(3) . . . . ? C01H C00P C00W C00O 0.3(18) . . . . ? C01H C00Z C014 Au06 148.8(9) . . . . ? C01H C00Z C014 Au07 -128.0(10) . . . . ? C01H C00Z C014 C00O 7.7(16) . . . . ? C01H C00Z C023 C036 0(2) . . . . ? C01H C02S C03E C036 2(3) . . . . ? C01I C00V C020 C02Z -2(2) . . . . ? C01I C01R C024 C34 -178(2) . . . . ? C01I C01R C026 C02Z 1(3) . . . . ? C01I C01R C026 C35 -178.0(17) . . . . ? C01J C00Q C00R Au05 -178.5(11) . . . . ? C01J C00Q C00R C00U 1(2) . . . . ? C01J C019 C01V C00U 0(2) . . . . ? C01J C019 C01V C032 -173.2(16) . . . . ? C01J C019 C02K C02W -6(3) . . . . ? C01J C02R C28 C02W 3(4) . . . . ? C01L C017 C02G C17 -2(3) . . . . ? C01L C02F C13 C17 3(4) . . . . ? C01O C01C C022 C033 -177.2(18) . . . . ? C01R C024 C34 C039 -7(4) . . . . ? C01R C026 C02Z C020 2(3) . . . . ? C01R C026 C02Z C1 -176.1(17) . . . . ? C01R C026 C35 C039 -1(3) . . . . ? C01T C00Y C01G C03D -5(2) . . . . ? C01T C02P C24 C03D 3(3) . . . . ? C01V C019 C01J C00Q -1(2) . . . . ? C01V C019 C01J C02R 178.6(17) . . . . ? C01V C019 C02K C02W 174.0(17) . . . . ? C01X C016 C01D C02B -170.3(18) . . . . ? C01Y C02V C75 C131 -2(3) . . . . ? C01Y C035 C8 C131 -5(4) . . . . ? C01Z P00G C02Y C9 99.9(9) . . . . ? C01Z P00G C02Y C030 -78.7(9) . . . . ? C01Z P00G C02H C03A 160.3(8) . . . . ? C01Z P00G C02H C48 -23.4(11) . . . . ? C01Z C021 C034 C143 -3(3) . . . . ? C01Z C02N C31 C143 -8(4) . . . . ? C020 C00V C01I Au09 139.5(11) . . . . ? C020 C00V C01I Au0A -135.1(11) . . . . ? C020 C00V C01I C01R 4(2) . . . . ? C021 C01Z C02N C31 5(4) . . . . ? C021 C034 C143 C31 -1(4) . . . . ? C022 C01C C01O C01F -179.8(16) . . . . ? C022 C01C C01O C02L -5(3) . . . . ? C023 C00Z C014 Au06 -36.6(14) . . . . ? C023 C00Z C014 Au07 46.5(14) . . . . ? C023 C00Z C014 C00O -177.8(11) . . . . ? C023 C00Z C01H C00P 178.4(12) . . . . ? C023 C00Z C01H C02S 2(2) . . . . ? C023 C036 C03E C02S 0(3) . . . . ? C024 C01R C026 C02Z 172.8(18) . . . . ? C024 C01R C026 C35 -6(3) . . . . ? C025 C018 C02M C15 -2(2) . . . . ? C025 C02O C03F C15 -4(3) . . . . ? C026 C01R C024 C34 10(3) . . . . ? C02A P00I C037 C18 59.6(10) . . . . ? C02A P00I C037 C30 -119.3(10) . . . . ? C02C C29 C4 C27 0.0 . . . . ? C29 C02C C01M P00F 178.3(8) . . . . ? C29 C02C C01M C02U 0.0 . . . . ? C29 C4 C27 C02U 0.0 . . . . ? C4 C27 C02U C01M 0.0 . . . . ? C27 C02U C01M P00F -178.3(9) . . . . ? C27 C02U C01M C02C 0.0 . . . . ? C01M P00F C017 C01L -83.8(18) . . . . ? C01M P00F C017 C02G 97.0(18) . . . . ? C01M P00F C018 C025 -7.2(12) . . . . ? C01M P00F C018 C02M 171.2(10) . . . . ? C01M C02C C29 C4 0.0 . . . . ? C02F C13 C17 C02G -4(4) . . . . ? C02G C017 C01L C02F 1(3) . . . . ? C02K C019 C01J C00Q 179.3(15) . . . . ? C02K C019 C01J C02R -1(2) . . . . ? C02K C019 C01V C00U 180.0(15) . . . . ? C02K C019 C01V C032 6(3) . . . . ? C02K C02W C28 C02R -11(4) . . . . ? C02M C018 C025 C02O -1(2) . . . . ? C02N C01Z C021 C034 1(3) . . . . ? C02N C31 C143 C034 6(4) . . . . ? C02O C03F C15 C02M 2(3) . . . . ? C02V P00H C53 C2 61.0(10) . . . . ? C02V P00H C53 C44 -120.7(10) . . . . ? C02V P00H C02J C37 45.2(11) . . . . ? C02V P00H C02J C038 -135.2(10) . . . . ? C02V C01Y C035 C8 10(4) . . . . ? C02V C75 C131 C8 8(4) . . . . ? C02Y P00G C01Z C021 148.6(16) . . . . ? C02Y P00G C01Z C02N -31(2) . . . . ? C02Y P00G C02H C03A -87.8(8) . . . . ? C02Y P00G C02H C48 88.4(10) . . . . ? C02Y C9 C16 C21 0.0 . . . . ? C9 C02Y C030 C20 0.0 . . . . ? C9 C16 C21 C20 0.0 . . . . ? C16 C21 C20 C030 0.0 . . . . ? C21 C20 C030 C02Y 0.0 . . . . ? C030 C02Y C9 C16 0.0 . . . . ? C02Z C026 C35 C039 -179.6(17) . . . . ? C035 C01Y C02V P00H 178.5(18) . . . . ? C035 C01Y C02V C75 -7(3) . . . . ? C035 C8 C131 C75 -5(4) . . . . ? C037 P00I C02A C5 89(2) . . . . ? C037 P00I C02A C22 -78.5(18) . . . . ? C037 C18 C6 C33 0.0 . . . . ? C18 C037 C30 C10 0.0 . . . . ? C18 C6 C33 C10 0.0 . . . . ? C6 C33 C10 C30 0.0 . . . . ? C33 C10 C30 C037 0.0 . . . . ? C30 C037 C18 C6 0.0 . . . . ? C5 C02A C22 C02Q 12(4) . . . . ? C5 C02T C7 C02Q -3(4) . . . . ? C7 C02Q C22 C02A -10(4) . . . . ? C7 C02T C5 C02A 3(3) . . . . ? C22 C02A C5 C02T -8(4) . . . . ? C22 C02Q C7 C02T 7(5) . . . . ? C53 P00H C02V C01Y -153.7(16) . . . . ? C53 P00H C02V C75 31.6(19) . . . . ? C53 P00H C02J C37 -63.9(10) . . . . ? C53 P00H C02J C038 115.7(9) . . . . ? C53 C2 C32 C3 0.0 . . . . ? C2 C53 C44 C45 0.0 . . . . ? C2 C32 C3 C45 0.0 . . . . ? C32 C3 C45 C44 0.0 . . . . ? C3 C45 C44 C53 0.0 . . . . ? C44 C53 C2 C32 0.0 . . . . ? C25 C12 C19 C03A 0.0 . . . . ? C12 C25 C48 C02H 0.0 . . . . ? C12 C19 C03A C02H 0.0 . . . . ? C19 C03A C02H P00G 176.4(11) . . . . ? C19 C03A C02H C48 0.0 . . . . ? C03A C02H C48 C25 0.0 . . . . ? C02H P00G C01Z C021 -99.1(17) . . . . ? C02H P00G C01Z C02N 81(2) . . . . ? C02H P00G C02Y C9 -14.9(8) . . . . ? C02H P00G C02Y C030 166.6(7) . . . . ? C48 C25 C12 C19 0.0 . . . . ? C35 C026 C02Z C020 -179.7(17) . . . . ? C35 C026 C02Z C1 3(3) . . . . ? C35 C039 C34 C024 -1(3) . . . . ? C34 C039 C35 C026 4(3) . . . . ? C158 C37 C02J P00H 179.6(12) . . . . ? C158 C37 C02J C038 0.0 . . . . ? C37 C158 C14 C23 0.0 . . . . ? C37 C02J C038 C23 0.0 . . . . ? C02J P00H C02V C01Y 92.3(17) . . . . ? C02J P00H C02V C75 -82.5(17) . . . . ? C02J P00H C53 C2 170.6(8) . . . . ? C02J P00H C53 C44 -11.1(10) . . . . ? C02J C038 C23 C14 0.0 . . . . ? C038 C23 C14 C158 0.0 . . . . ? C14 C158 C37 C02J 0.0 . . . . ? C159 C36 C029 C26 -7(4) . . . . ? C36 C159 C55 C11 -20(7) . . . . ? C36 C029 C26 P00I -177(2) . . . . ? C36 C029 C26 C11 0(5) . . . . ? C029 C26 C11 C55 -1(6) . . . . ? C26 P00I C02A C5 -152.7(19) . . . . ? C26 P00I C02A C22 40(2) . . . . ? C26 P00I C037 C18 -52.8(12) . . . . ? C26 P00I C037 C30 128.3(12) . . . . ? C26 C11 C55 C159 7(4) . . . . ? C55 C159 C36 C029 20(7) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.125 -0.206 -0.794 15982.2 4534.0 '96 CH3CH2OCH2CH3'