#------------------------------------------------------------------------------ #$Date: 2024-08-05 20:55:42 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293736 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571985.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_1571985 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 'C186 H135 Au14 P5, 2(C2 F6 N O4 S2)' _chemical_formula_sum 'C190 H135 Au14 F12 N2 O8 P5 S4' _chemical_formula_weight 5842.61 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2023-08-04 _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 84.197(2) _cell_angle_beta 78.827(2) _cell_angle_gamma 76.291(2) _cell_formula_units_Z 2 _cell_length_a 16.0520(4) _cell_length_b 18.4672(5) _cell_length_c 33.1755(8) _cell_measurement_reflns_used 28456 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 66.0260 _cell_measurement_theta_min 3.7290 _cell_volume 9357.4(4) _computing_cell_refinement 'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)' _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 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.945 _diffrn_measured_fraction_theta_max 0.945 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -45.00 -10.00 0.50 0.50 -- 43.00 18.00-180.00 70 2 \w 33.00 132.00 0.50 0.50 -- 43.00 55.00 90.00 198 3 \w 52.00 132.00 0.50 0.50 -- 43.00 55.00 0.00 160 4 \w 58.00 85.00 0.50 0.50 -- 43.00 18.00-180.00 54 5 \w 59.00 132.00 0.50 0.50 -- 43.00 55.00 150.00 146 6 \w 55.00 132.00 0.50 0.50 -- 43.00 55.00-150.00 154 7 \w 65.00 132.00 0.50 0.50 -- 43.00 55.00 -60.00 134 8 \w -45.00 1.00 0.50 0.50 -- 43.00 55.00-150.00 92 9 \w 7.00 33.00 0.50 1.13 -- 90.00 46.00 120.00 52 10 \w 13.00 44.00 0.50 1.13 -- 90.00 28.00 150.00 62 11 \w 2.00 83.00 0.50 1.13 -- 90.00 46.00 -90.00 162 12 \w 140.00 178.00 0.50 1.13 -- 90.00 46.00 -90.00 76 13 \w 2.00 81.00 0.50 1.13 -- 90.00 46.00 60.00 158 14 \w 97.00 174.00 0.50 1.13 -- 90.00 46.00 60.00 154 15 \w 23.00 50.00 0.50 1.13 -- 90.00 46.00 30.00 54 16 \w 98.00 166.00 0.50 1.13 -- 90.00 46.00 90.00 136 17 \w 130.00 178.00 0.50 1.13 -- 90.00 46.00 150.00 96 18 \w 123.00 163.00 0.50 1.13 -- 90.00 46.00 -60.00 80 19 \w 100.00 178.00 0.50 1.13 -- 90.00 46.00-150.00 156 20 \w 39.00 78.00 0.50 1.13 -- 90.00 46.00 90.00 78 21 \w 66.00 95.00 0.50 1.13 -- 90.00 28.00-180.00 58 22 \w 77.00 103.00 0.50 1.13 -- 90.00 46.00 150.00 52 23 \w 106.00 131.00 0.50 1.13 -- 90.00 9.00-150.00 50 24 \w 50.00 135.00 0.50 1.13 -- 90.00 28.00 150.00 170 25 \w 7.00 42.00 0.50 1.13 -- 90.00 18.00 -30.00 70 26 \w 57.00 82.00 0.50 1.13 -- 90.00 18.00 -30.00 50 27 \w 128.00 179.00 0.50 1.13 -- 90.00 18.00 -30.00 102 28 \w 108.00 134.00 0.50 1.13 -- 90.00 46.00-120.00 52 29 \w 143.00 178.00 0.50 1.13 -- 90.00 46.00-120.00 70 30 \w 61.00 97.00 0.50 1.13 -- 90.00 46.00 0.00 72 31 \w 118.00 176.00 0.50 1.13 -- 90.00 46.00 -30.00 116 32 \w 22.00 60.00 0.50 1.13 -- 90.00 46.00 -60.00 76 33 \w 2.00 83.00 0.50 1.13 -- 90.00 37.00-150.00 162 34 \w 81.00 106.00 0.50 1.13 -- 90.00 46.00 -30.00 50 35 \w 99.00 179.00 0.50 1.13 -- 90.00 37.00-150.00 160 36 \w 28.00 54.00 0.50 1.13 -- 90.00 18.00-180.00 52 37 \w 94.00 125.00 0.50 1.13 -- 90.00 18.00-180.00 62 38 \w 140.00 165.00 0.50 1.13 -- 90.00 46.00-180.00 50 39 \w 102.00 134.00 0.50 1.13 -- 90.00 18.00 0.00 64 40 \w 148.00 175.00 0.50 1.13 -- 90.00 18.00 0.00 54 41 \w 97.00 133.00 0.50 1.13 -- 90.00 37.00 0.00 72 42 \w 12.00 176.00 0.50 1.13 -- 90.00 37.00 120.00 328 43 \w 136.00 164.00 0.50 1.13 -- 90.00 46.00 0.00 56 44 \w 100.00 125.00 0.50 1.13 -- 90.00 28.00-180.00 50 45 \w 11.00 42.00 0.50 1.13 -- 90.00 46.00 -30.00 62 46 \w 146.00 179.00 0.50 1.13 -- 90.00 46.00 120.00 66 47 \w 115.00 176.00 0.50 1.13 -- 90.00 46.00 30.00 122 48 \w 77.00 147.00 0.50 1.13 -- 90.00 18.00-150.00 140 49 \w 153.00 178.00 0.50 1.13 -- 90.00 9.00-150.00 50 50 \w 135.00 160.00 0.50 1.13 -- 90.00 28.00-120.00 50 51 \w 154.00 179.00 0.50 1.13 -- 90.00 37.00 -60.00 50 52 \w 89.00 114.00 0.50 1.13 -- 90.00 37.00 150.00 50 53 \w 20.00 45.00 0.50 1.13 -- 90.00 0.00-150.00 50 54 \w 126.00 151.00 0.50 1.13 -- 90.00 0.00-150.00 50 55 \w 75.00 179.00 0.50 1.13 -- 90.00 28.00 -90.00 208 56 \w 141.00 166.00 0.50 1.13 -- 90.00 37.00 -30.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC11 (RINC): quarter-chi single' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0881 _diffrn_reflns_av_unetI/netI 0.0567 _diffrn_reflns_Laue_measured_fraction_full 0.945 _diffrn_reflns_Laue_measured_fraction_max 0.945 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 151922 _diffrn_reflns_point_group_measured_fraction_full 0.945 _diffrn_reflns_point_group_measured_fraction_max 0.945 _diffrn_reflns_theta_full 66.737 _diffrn_reflns_theta_max 66.737 _diffrn_reflns_theta_min 3.566 _exptl_absorpt_coefficient_mu 21.412 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.46272 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear dark red' _exptl_crystal_density_diffrn 2.074 _exptl_crystal_description block _exptl_crystal_F_000 5412 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 4.145 _refine_diff_density_min -2.735 _refine_diff_density_rms 0.223 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2114 _refine_ls_number_reflns 31332 _refine_ls_number_restraints 567 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0829 _refine_ls_R_factor_gt 0.0657 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+80.1442P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1737 _refine_ls_wR_factor_ref 0.1842 _reflns_Friedel_coverage 0.000 _reflns_number_gt 23694 _reflns_number_total 31332 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01618a2.cif _cod_data_source_block 20211116-lq-r239 _cod_depositor_comments 'Adding full bibliography for 1571982--1571985.cif.' _cod_database_code 1571985 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances N16-S1 1.54 with sigma of 0.02 S1-O38 1.45 with sigma of 0.02 N16-S2 1.54 with sigma of 0.02 S2-O8 1.45 with sigma of 0.02 S1-C2 1.878 with sigma of 0.02 S1-O11 1.45 with sigma of 0.02 C2-F47 1.38 with sigma of 0.02 C2-F19 1.38 with sigma of 0.02 C2-F17 1.38 with sigma of 0.02 S2-O13 1.45 with sigma of 0.02 C3-S2 1.85 with sigma of 0.02 C3-F59 1.35 with sigma of 0.02 C3-F1 1.35 with sigma of 0.02 C3-F60 1.35 with sigma of 0.02 F60-C3 = C3-F1 1.35 with sigma of 0.02 F59-C3 = C3-F1 1.35 with sigma of 0.02 F59-C3 = C3-F60 1.35 with sigma of 0.02 S2-F59 2.6 with sigma of 0.02 S2-F60 2.6 with sigma of 0.02 S2-F1 2.6 with sigma of 0.02 F59-F1 2.277 with sigma of 0.04 F59-F60 2.277 with sigma of 0.04 F60-F1 2.277 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C03G \\sim C04H \\sim C057 \\sim C1 \\sim C25 \\sim C05G: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(F1) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(F59) \\sim Ueq, Uanis(F60) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C02X) \\sim Ueq, Uanis(C04O) \\sim Ueq, Uanis(C04W) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(F01X) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(Au2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Rigid body (RIGU) restrains C38, C04M, C036, C04Z, C31, C24, C01J, C01W, C00Z, C00N, C018, C01G, C02C, C03T, C052, C026 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C05M, C53, C41, C049, C03S, C37, C01O, C016, C01C, C00O, C00P, C011, C032, C03F, C02M, C01K with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F60, S1, O11, O38, C2, N16, F17, F19, F47, S2, O8, O13, C3, F1, F59 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 Au2 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(Au)=1-FVAR(1) Sof(Au1)=FVAR(1) 6.a Aromatic/amide H refined with riding coordinates: C00U(H00U), C012(H012), C014(H014), C015(H015), C016(H016), C017(H017), C01G(H01G), C01H(H01H), C01K(H01K), C01L(H01L), C01M(H01M), C01U(H01U), C021(H021), C024(H024), C025(H025), C026(H026), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C), C02E(H02E), C02F(H02F), C02H(H02H), C02J(H02J), C02M(H02M), C02Q(H02Q), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y), C02Z(H02Z), C030(H030), C032(H032), C034(H034), C035(H035), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O), C03P(H03P), C03Q(H03Q), C03T(H03T), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C040(H040), C041(H041), C042(H042), C043(H043), C044(H044), C045(H045), C046(H046), C047(H047), C048(H048), C049(H049), C04A(H04A), C04C(H04C), C04E(H04E), C04F(H04F), C04G(H04G), C04H(H04H), C04I(H04I), C04J(H04J), C04K(H04K), C04L(H04L), C04M(H04M), C04N(H04N), C04O(H04O), C04P(H04P), C04Q(H04Q), C04S(H04S), C04U(H04U), C04W(H04W), C04X(H04X), C04Y(H04Y), C04Z(H04Z), C050(H050), C051(H051), C052(H052), C053(H053), C054(H054), C055(H055), C056(H056), C057(H057), C058(H058), C059(H059), C05A(H05A), C05B(H05B), C05C(H05C), C05F(H05F), C05G(H05G), C05H(H05H), C05I(H05I), C05J(H05J), C05L(H05L), C05M(H05M), C05N(H05N), C05O(H05O), C37(H37), C41(H41), C48(H48), C04V(H04V), C04R(H04R), C033(H033), C34(H34), C53(H53), C6(H6), C1(H1), C9(H9), C11(H11), C24(H24), C25(H25), C31(H31), C33(H33), C38(H38), C39(H39), C12(H12), C14(H14), C5(H5), C26(H26), C27(H27) 6.b Fitted hexagon refined as free rotating group: C48(C04V,C04R,C033,C03R,C34) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 20211116-lq-r239_a.res in P-1 20211116-lq-r239.res created by SHELXL-2018/3 at 16:06:05 on 04-Aug-2023 REM Old TITL 20211116-LQ-R239 in P-1 REM SHELXT solution in P-1: R1 0.190, Rweak 0.013, Alpha 0.090 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C183 P7 Au14 CELL 1.54184 16.052 18.4672 33.1755 84.197 78.827 76.291 ZERR 2 0.0004 0.0005 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H Au F N O P S UNIT 380 270 28 24 4 16 10 8 RIGU C38 C04M C036 C04Z C31 C24 C01J C01W C00Z C00N C018 C01G C02C C03T = C052 C026 RIGU C05M C53 C41 C049 C03S C37 C01O C016 C01C C00O C00P C011 C032 C03F = C02M C01K SIMU C03G C04H C057 C1 C25 C05G DFIX 1.54 N16 S1 DFIX 1.45 S1 O38 DFIX 1.54 N16 S2 DFIX 1.45 S2 O8 DFIX 1.878 S1 C2 DFIX 1.45 S1 O11 DFIX 1.38 C2 F47 DFIX 1.38 C2 F19 DFIX 1.38 C2 F17 DFIX 1.45 S2 O13 DFIX 1.85 C3 S2 DFIX 1.35 C3 F59 DFIX 1.35 C3 F1 DFIX 1.35 C3 F60 DFIX 1.35 F60 C3 C3 F1 DANG 2.277 F59 F1 DFIX 1.35 F59 C3 C3 F1 DANG 2.277 F59 F60 DFIX 1.35 F59 C3 C3 F60 DANG 2.277 F60 F1 DFIX 2.6 S2 F59 DFIX 2.6 S2 F60 DFIX 2.6 S2 F1 RIGU F60 S1 O11 O38 C2 N16 F17 F19 F47 S2 O8 O13 C3 F1 F59 ISOR 0.001 0.002 F1 S1 O11 O38 C2 N16 F17 F19 F47 S2 O8 O13 C3 F59 F60 ISOR 0.01 0.02 C02X C04O C04W C12 C05J C26 ISOR 0.01 0.02 F01X C4 RIGU Au2 ISOR 0.01 0.02 Au2 L.S. 4 0 0 PLAN 59 CONF BOND list 4 MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.100500 80.144196 FVAR 0.06573 0.77741 AU2 3 0.626940 0.411648 0.297828 11.00000 0.04941 0.05431 = 0.04707 0.01443 -0.01705 -0.02032 AU02 3 0.728060 0.403321 0.217304 11.00000 0.05489 0.05734 = 0.04674 0.01426 -0.01633 -0.02482 AU03 3 0.528896 0.411677 0.211462 11.00000 0.05561 0.05304 = 0.05343 0.01355 -0.02145 -0.02289 AU04 3 0.500027 0.271012 0.239580 11.00000 0.05250 0.05519 = 0.05784 0.01483 -0.01994 -0.02240 AU05 3 0.787507 0.201320 0.239708 11.00000 0.04791 0.05686 = 0.06125 0.01584 -0.01569 -0.02210 AU06 3 0.697532 0.278191 0.336506 11.00000 0.05276 0.05923 = 0.05606 0.01624 -0.02028 -0.01829 AU07 3 0.664573 0.134341 0.288324 11.00000 0.04668 0.05975 = 0.06838 0.01745 -0.01759 -0.02208 AU08 3 0.502338 0.265696 0.321708 11.00000 0.05148 0.06328 = 0.05666 0.01004 -0.01097 -0.02500 AU09 3 0.697095 0.268423 0.173619 11.00000 0.05848 0.05929 = 0.05800 0.00890 -0.02308 -0.01636 AU0A 3 0.806913 0.346076 0.280378 11.00000 0.05013 0.07333 = 0.06836 0.01871 -0.02272 -0.02418 AU0B 3 0.665388 0.407101 0.141796 11.00000 0.07396 0.06598 = 0.05097 0.01779 -0.02003 -0.02046 AU0C 3 0.437458 0.405020 0.288704 11.00000 0.05630 0.07132 = 0.06634 0.00276 -0.01455 -0.01433 PART 2 AU 3 0.618004 0.132793 0.211226 -21.00000 0.13217 0.04317 = 0.04641 0.01401 -0.02696 -0.02930 PART 0 AU0E 3 0.621931 0.171150 0.370932 11.00000 0.13030 0.10268 = 0.06443 0.03143 -0.02559 -0.06832 P00F 7 0.946564 0.327741 0.289526 11.00000 0.04980 0.07528 = 0.06368 0.02132 -0.01917 -0.02902 P00G 7 0.648806 0.510884 0.099030 11.00000 0.06839 0.06489 = 0.05096 0.01587 -0.02038 -0.02931 P00H 7 0.339098 0.497497 0.323174 11.00000 0.06318 0.06856 = 0.05617 0.01026 -0.01627 -0.00556 P00I 7 0.636461 0.071218 0.160354 11.00000 0.08742 0.05262 = 0.07037 0.00340 0.00567 -0.02673 P00J 7 0.569102 0.090428 0.418948 11.00000 0.08991 0.08520 = 0.06251 0.03283 -0.01718 -0.03370 S00K 8 1.009241 0.797980 0.049892 11.00000 0.09668 0.08561 = 0.09314 0.01849 -0.00837 -0.03087 S00L 8 1.100350 0.737772 0.113156 11.00000 0.13050 0.10888 = 0.10597 0.02091 -0.04327 -0.03400 C00N 1 0.630798 0.493235 0.248057 11.00000 0.04439 0.05559 = 0.06268 0.00411 -0.01852 -0.02193 C00O 1 0.586898 0.366433 0.359157 11.00000 0.05577 0.06526 = 0.04492 0.01905 -0.02287 -0.02613 C00P 1 0.596775 0.404997 0.392035 11.00000 0.05950 0.05535 = 0.04999 0.01275 -0.02577 -0.01481 C00Q 1 0.825925 0.334353 0.181230 11.00000 0.05280 0.08399 = 0.05282 0.01473 -0.02652 -0.02665 C00R 1 0.785154 0.178557 0.330645 11.00000 0.03487 0.06112 = 0.06545 0.01725 -0.02402 -0.02256 O00S 6 1.079181 0.764506 0.020579 11.00000 0.12216 0.09883 = 0.07335 0.00280 -0.01124 -0.02533 C00T 1 0.790062 0.136266 0.298577 11.00000 0.04651 0.08305 = 0.08169 0.02695 -0.03120 -0.02782 C00U 1 0.882172 0.363678 0.149132 11.00000 0.06648 0.04448 = 0.05480 0.00980 -0.01472 -0.01975 AFIX 43 H00U 2 0.878542 0.414883 0.147304 11.00000 -1.20000 AFIX 0 C00V 1 0.581932 0.298388 0.152806 11.00000 0.07827 0.04286 = 0.05085 0.01371 -0.00265 -0.01907 C00W 1 0.541607 0.122367 0.288068 11.00000 0.03978 0.06385 = 0.04508 0.01183 -0.01691 -0.00969 C00X 1 0.833818 0.255933 0.183335 11.00000 0.07710 0.06223 = 0.07720 0.00437 -0.00858 -0.03700 C00Y 1 0.497526 0.302753 0.096850 11.00000 0.06775 0.05283 = 0.06526 0.01859 -0.03104 -0.03128 C00Z 1 0.662418 0.558721 0.255397 11.00000 0.06477 0.05762 = 0.05466 0.01310 -0.02318 -0.02813 C010 1 0.671421 0.486984 0.046187 11.00000 0.06919 0.07901 = 0.05062 0.01136 -0.01465 -0.02861 C011 1 0.547417 0.400207 0.432875 11.00000 0.07684 0.07596 = 0.05166 0.00818 -0.01401 -0.02259 C012 1 0.521782 0.048476 0.296844 11.00000 0.04020 0.04961 = 0.06386 0.01856 -0.01302 -0.01624 AFIX 43 H012 2 0.566980 0.007108 0.299367 11.00000 -1.20000 AFIX 0 C013 1 0.505346 0.325570 0.178968 11.00000 0.06894 0.05694 = 0.05831 0.00897 -0.03157 -0.01555 C014 1 0.741617 0.425397 0.034537 11.00000 0.06738 0.09340 = 0.04314 0.00758 -0.01303 -0.01784 AFIX 43 H014 2 0.774699 0.400469 0.053939 11.00000 -1.20000 AFIX 0 C015 1 0.839204 0.154580 0.360200 11.00000 0.08598 0.08243 = 0.07634 0.02182 -0.01870 -0.05085 AFIX 43 H015 2 0.832882 0.184666 0.381935 11.00000 -1.20000 AFIX 0 C016 1 0.465549 0.326616 0.404221 11.00000 0.06921 0.07198 = 0.05365 0.01226 -0.00054 -0.02561 AFIX 43 H016 2 0.421382 0.300532 0.408175 11.00000 -1.20000 AFIX 0 C017 1 0.579074 0.287070 0.110348 11.00000 0.10309 0.04551 = 0.04613 0.00662 -0.02725 -0.02742 AFIX 43 H017 2 0.630304 0.269681 0.092168 11.00000 -1.20000 AFIX 0 C018 1 0.558861 0.504543 0.228284 11.00000 0.05123 0.05705 = 0.04341 0.01482 -0.00754 -0.02868 C019 1 0.475459 0.184030 0.284340 11.00000 0.04497 0.07645 = 0.06309 0.02454 -0.02213 -0.02634 C01A 1 0.897049 0.211189 0.154964 11.00000 0.04147 0.07757 = 0.08415 -0.01540 -0.01879 -0.01823 C01B 1 0.902592 0.087036 0.358456 11.00000 0.05431 0.05257 = 0.09962 0.03902 -0.02063 -0.01765 C01C 1 0.516479 0.329657 0.365416 11.00000 0.06455 0.04831 = 0.05528 0.00584 -0.00927 -0.02291 F01D 4 0.994941 0.920644 0.003388 11.00000 0.19833 0.09599 = 0.13373 0.03453 -0.04033 -0.03313 C01E 1 0.714644 0.572882 0.103395 11.00000 0.08323 0.05955 = 0.07504 0.00171 0.00201 -0.02274 C01F 1 0.420668 0.343729 0.164971 11.00000 0.06267 0.05088 = 0.07172 0.02043 -0.02790 -0.02563 C01G 1 0.517911 0.578642 0.216636 11.00000 0.06695 0.04853 = 0.07273 0.01513 -0.02967 -0.01562 AFIX 43 H01G 2 0.468143 0.586415 0.204911 11.00000 -1.20000 AFIX 0 C01H 1 0.622181 0.521159 0.017191 11.00000 0.08952 0.07364 = 0.05027 0.02161 -0.01711 -0.02737 AFIX 43 H01H 2 0.574540 0.560360 0.024125 11.00000 -1.20000 AFIX 0 O01I 6 0.922097 0.794070 0.046605 11.00000 0.08773 0.12198 = 0.16859 0.03813 -0.03365 -0.04804 C01J 1 0.548941 0.637953 0.222051 11.00000 0.07577 0.05399 = 0.07805 0.00977 -0.02803 -0.02036 C01K 1 0.665441 0.444144 0.386973 11.00000 0.06409 0.08580 = 0.06109 0.00962 -0.02682 -0.03028 AFIX 43 H01K 2 0.701526 0.446830 0.361555 11.00000 -1.20000 AFIX 0 C01L 1 0.279471 0.564448 0.250412 11.00000 0.06517 0.07326 = 0.05731 0.01601 -0.00688 -0.00323 AFIX 43 H01L 2 0.304707 0.518405 0.239313 11.00000 -1.20000 AFIX 0 C01M 1 0.995253 0.182352 0.264717 11.00000 0.05669 0.07343 = 0.07528 0.02384 -0.00558 -0.01554 AFIX 43 H01M 2 0.954546 0.172608 0.287436 11.00000 -1.20000 AFIX 0 C01N 1 0.907398 0.038491 0.327347 11.00000 0.03398 0.05542 = 0.10108 0.02770 -0.01169 -0.00950 C01O 1 0.477465 0.360269 0.436867 11.00000 0.08683 0.06520 = 0.05726 0.00991 -0.00378 -0.02409 C01P 1 0.286736 0.574083 0.290618 11.00000 0.07445 0.06669 = 0.06737 -0.00211 -0.00972 -0.01491 C01Q 1 0.855044 0.064351 0.295882 11.00000 0.06247 0.06197 = 0.07197 0.03677 -0.01278 -0.01945 C01R 1 0.390938 0.538984 0.353923 11.00000 0.07838 0.07701 = 0.06181 -0.00522 -0.02462 -0.01161 C01S 1 0.385598 0.175353 0.288591 11.00000 0.05557 0.05847 = 0.08465 0.00299 -0.02049 -0.00915 F01T 4 1.077852 0.914020 0.047784 11.00000 0.13927 0.12579 = 0.17430 -0.00495 -0.03554 -0.07047 C01U 1 0.743973 0.619556 0.069147 11.00000 0.11398 0.09132 = 0.07214 0.01981 -0.01031 -0.04694 AFIX 43 H01U 2 0.732170 0.613295 0.043518 11.00000 -1.20000 AFIX 0 C01V 1 0.369993 0.101451 0.295550 11.00000 0.04127 0.03869 = 0.10785 0.00877 -0.00653 -0.01712 C01W 1 0.619573 0.631598 0.242540 11.00000 0.09508 0.04879 = 0.07377 0.00955 -0.03721 -0.02600 F01X 4 1.066947 0.622086 0.087285 11.00000 0.15412 0.13350 = 0.16677 0.00398 -0.03624 -0.05191 C01Y 1 0.440292 0.038676 0.301357 11.00000 0.05636 0.05743 = 0.06284 0.02108 -0.02356 -0.03152 C01Z 1 0.959086 0.304371 0.342018 11.00000 0.05581 0.08723 = 0.05300 0.01734 -0.02198 -0.03337 C020 1 0.675843 0.099367 0.107258 11.00000 0.06390 0.06153 = 0.08232 0.00466 -0.00479 -0.02921 C021 1 0.761626 0.401766 -0.005707 11.00000 0.09386 0.09260 = 0.05304 -0.00251 -0.01318 -0.03272 AFIX 43 H021 2 0.808392 0.362332 -0.013537 11.00000 -1.20000 AFIX 0 C022 1 1.012244 0.254409 0.258531 11.00000 0.05306 0.08741 = 0.06820 0.01084 -0.00903 -0.01482 C023 1 0.942934 0.320620 0.119945 11.00000 0.05766 0.07884 = 0.05279 0.01481 -0.00827 -0.02400 C024 1 0.340531 0.371857 0.191879 11.00000 0.04546 0.07010 = 0.09603 0.01421 -0.03763 -0.01339 AFIX 43 H024 2 0.341571 0.378869 0.219130 11.00000 -1.20000 AFIX 0 C025 1 0.754404 0.123441 0.100591 11.00000 0.08367 0.08765 = 0.06336 0.01558 -0.00868 -0.03599 AFIX 43 H025 2 0.783769 0.122841 0.122233 11.00000 -1.20000 AFIX 0 C026 1 0.733960 0.550029 0.275507 11.00000 0.07149 0.06970 = 0.07198 0.01233 -0.03360 -0.03916 AFIX 43 H026 2 0.762105 0.502412 0.283849 11.00000 -1.20000 AFIX 0 C027 1 0.471179 0.520263 0.115773 11.00000 0.08798 0.09113 = 0.06216 0.03018 -0.03551 -0.05014 AFIX 43 H027 2 0.485919 0.468864 0.113363 11.00000 -1.20000 AFIX 0 C028 1 0.499530 0.287981 0.053942 11.00000 0.08253 0.04850 = 0.08042 0.00990 -0.03607 -0.02732 C02A 1 0.708494 0.439750 -0.034034 11.00000 0.08574 0.09070 = 0.06802 -0.00616 -0.02590 -0.00819 AFIX 43 H02A 2 0.718940 0.424589 -0.060792 11.00000 -1.20000 AFIX 0 C02B 1 0.458219 0.574545 0.333347 11.00000 0.08000 0.07368 = 0.09255 -0.03299 -0.01025 -0.01469 AFIX 43 H02B 2 0.471989 0.576406 0.304766 11.00000 -1.20000 AFIX 0 C02C 1 0.650465 0.691185 0.252096 11.00000 0.11845 0.04996 = 0.10628 0.00092 -0.05949 -0.02224 AFIX 43 H02C 2 0.621487 0.739175 0.244822 11.00000 -1.20000 AFIX 0 C02D 1 0.418257 0.331559 0.122955 11.00000 0.05911 0.05753 = 0.07058 0.00453 -0.03166 -0.02879 C02E 1 0.511503 0.637927 0.112590 11.00000 0.07367 0.07908 = 0.06503 0.04019 -0.02768 -0.02392 AFIX 43 H02E 2 0.553504 0.666373 0.107576 11.00000 -1.20000 AFIX 0 C02F 1 0.643768 0.497014 -0.022356 11.00000 0.11640 0.09018 = 0.05485 0.01766 -0.02285 -0.02742 AFIX 43 H02F 2 0.611087 0.522337 -0.041822 11.00000 -1.20000 AFIX 0 F02G 4 1.001548 0.652549 0.149987 11.00000 0.12888 0.23322 = 0.14162 0.11159 -0.02502 -0.07862 C02H 1 0.425956 0.670807 0.122665 11.00000 0.10885 0.08751 = 0.06050 0.02999 -0.02302 -0.00647 AFIX 43 H02H 2 0.409953 0.721911 0.126077 11.00000 -1.20000 AFIX 0 C02I 1 0.952211 0.239978 0.122851 11.00000 0.07452 0.06002 = 0.06427 -0.00228 -0.00882 -0.02190 C02J 1 0.970876 0.087740 0.130894 11.00000 0.08534 0.08003 = 0.07850 -0.00937 -0.01386 0.01041 AFIX 43 H02J 2 0.977171 0.036202 0.133713 11.00000 -1.20000 AFIX 0 C02K 1 0.960943 0.068485 0.389994 11.00000 0.04663 0.07354 = 0.08709 0.02978 -0.01647 -0.01439 C02L 1 0.535556 0.560463 0.109859 11.00000 0.08678 0.06555 = 0.04225 0.01441 -0.02227 -0.02014 C02M 1 0.678251 0.478546 0.420507 11.00000 0.06789 0.10189 = 0.06833 0.00534 -0.02539 -0.04034 AFIX 43 H02M 2 0.721520 0.505475 0.417206 11.00000 -1.20000 AFIX 0 F02N 4 0.937936 0.936934 0.066126 11.00000 0.14082 0.11798 = 0.17246 -0.01813 0.00172 -0.01734 F02O 4 1.141571 0.596691 0.135151 11.00000 0.14503 0.13410 = 0.17745 0.05939 -0.06274 -0.03469 C02P 1 0.993550 0.358752 0.085826 11.00000 0.06661 0.07411 = 0.06943 0.01082 0.00932 -0.02426 C02Q 1 0.963930 0.450672 0.238211 11.00000 0.09322 0.12300 = 0.08037 0.04981 -0.03922 -0.07873 AFIX 43 H02Q 2 0.924326 0.436748 0.225147 11.00000 -1.20000 AFIX 0 C02R 1 0.450871 0.120725 0.431541 11.00000 0.09829 0.06422 = 0.07450 0.00925 -0.00423 -0.03834 C02S 1 0.961816 -0.081026 0.294554 11.00000 0.07842 0.05426 = 0.12482 0.01518 -0.03188 0.00251 AFIX 43 H02S 2 0.996673 -0.129078 0.293749 11.00000 -1.20000 AFIX 0 C02T 1 0.961625 -0.035892 0.325070 11.00000 0.07269 0.05752 = 0.12304 0.02809 -0.00661 -0.01220 AFIX 43 H02T 2 0.997136 -0.053650 0.344623 11.00000 -1.20000 AFIX 0 C02U 1 1.025356 0.252950 0.354699 11.00000 0.05704 0.08416 = 0.07880 0.01467 -0.02224 -0.02261 AFIX 43 H02U 2 1.069152 0.226733 0.335416 11.00000 -1.20000 AFIX 0 C02V 1 0.252028 0.647522 0.305226 11.00000 0.08067 0.07572 = 0.10930 0.01046 -0.03202 -0.01602 AFIX 43 H02V 2 0.261059 0.658925 0.330486 11.00000 -1.20000 AFIX 0 C02W 1 0.404036 0.126117 0.400150 11.00000 0.08655 0.07842 = 0.08711 0.02398 -0.02577 -0.02036 AFIX 43 H02W 2 0.432452 0.110666 0.374229 11.00000 -1.20000 AFIX 0 C02X 1 0.614926 0.084139 0.464597 11.00000 0.10260 0.09541 = 0.09247 -0.00185 -0.02495 -0.02439 C02Y 1 1.067681 0.271041 0.220922 11.00000 0.05071 0.08372 = 0.08590 0.02872 -0.00628 -0.02488 AFIX 43 H02Y 2 1.076017 0.319180 0.213900 11.00000 -1.20000 AFIX 0 C02Z 1 1.051299 0.428580 0.291216 11.00000 0.06982 0.09902 = 0.08353 0.00649 -0.00289 -0.05022 AFIX 43 H02Z 2 1.068621 0.400712 0.314324 11.00000 -1.20000 AFIX 0 C030 1 0.318560 0.235791 0.283482 11.00000 0.05722 0.06523 = 0.09198 0.01803 -0.02546 -0.02332 AFIX 43 H030 2 0.329594 0.283457 0.279754 11.00000 -1.20000 AFIX 0 C031 1 0.689890 -0.022055 0.167685 11.00000 0.08786 0.04977 = 0.07794 0.00010 0.01637 -0.01945 C032 1 0.562516 0.433840 0.464704 11.00000 0.09180 0.07525 = 0.05418 0.00724 -0.01423 -0.02617 AFIX 43 H032 2 0.529043 0.430480 0.490763 11.00000 -1.20000 AFIX 0 C034 1 1.037165 0.408784 0.093817 11.00000 0.07297 0.11369 = 0.07587 0.02465 -0.01656 -0.04434 AFIX 43 H034 2 1.033709 0.419030 0.121043 11.00000 -1.20000 AFIX 0 C035 1 1.052886 0.045231 0.376864 11.00000 0.05875 0.09423 = 0.09688 0.03701 -0.03042 -0.02958 AFIX 43 H035 2 1.076377 0.037857 0.349287 11.00000 -1.20000 AFIX 0 C036 1 0.504213 0.713833 0.205966 11.00000 0.13553 0.04884 = 0.12766 0.01110 -0.09146 -0.02975 C037 1 0.990645 0.409717 0.272287 11.00000 0.05844 0.06167 = 0.07610 0.02145 -0.01804 -0.02790 O038 6 1.182702 0.727387 0.084644 11.00000 0.07889 0.17717 = 0.15843 0.02504 -0.03220 -0.04897 C039 1 0.561171 0.291809 -0.018864 11.00000 0.12289 0.08859 = 0.07358 0.02888 -0.04023 -0.03419 AFIX 43 H039 2 0.596755 0.311519 -0.040608 11.00000 -1.20000 AFIX 0 C03A 1 1.023317 0.118508 0.098313 11.00000 0.07256 0.10448 = 0.10321 -0.01429 0.00335 -0.01944 AFIX 43 H03A 2 1.064097 0.088173 0.079652 11.00000 -1.20000 AFIX 0 C03B 1 0.219060 0.154791 0.287527 11.00000 0.04267 0.07526 = 0.14044 0.00633 -0.03543 -0.00213 AFIX 43 H03B 2 0.164385 0.147833 0.285773 11.00000 -1.20000 AFIX 0 C03C 1 0.285299 0.092766 0.293859 11.00000 0.06462 0.09143 = 0.09188 -0.00563 -0.01055 -0.03876 AFIX 43 H03C 2 0.273800 0.045275 0.297001 11.00000 -1.20000 AFIX 0 C03D 1 0.409716 0.149472 0.469528 11.00000 0.11663 0.11401 = 0.07501 0.01493 -0.01714 -0.06815 AFIX 43 H03D 2 0.441393 0.149423 0.490224 11.00000 -1.20000 AFIX 0 C03E 1 0.515557 0.243612 -0.026836 11.00000 0.15080 0.08090 = 0.07204 0.01874 -0.05284 -0.05606 AFIX 43 H03E 2 0.523783 0.226360 -0.053017 11.00000 -1.20000 AFIX 0 C03F 1 0.626449 0.472031 0.458049 11.00000 0.10707 0.10646 = 0.05987 -0.00513 -0.02001 -0.04663 AFIX 43 H03F 2 0.635705 0.494960 0.479983 11.00000 -1.20000 AFIX 0 C03G 1 0.523935 0.076130 0.165339 11.00000 0.09206 0.05050 = 0.16026 0.00374 0.01503 -0.03630 C03H 1 0.385861 0.556537 0.125170 11.00000 0.05199 0.12266 = 0.06891 0.02185 -0.02149 -0.02465 AFIX 43 H03H 2 0.343365 0.528621 0.129722 11.00000 -1.20000 AFIX 0 C03I 1 0.790883 0.626024 0.144697 11.00000 0.10284 0.10252 = 0.08149 0.01629 -0.04879 -0.05426 AFIX 43 H03I 2 0.808679 0.626450 0.169717 11.00000 -1.20000 AFIX 0 C03J 1 0.319887 0.178259 0.475635 11.00000 0.09830 0.10123 = 0.08165 -0.01106 -0.00591 -0.01976 AFIX 43 H03J 2 0.291303 0.194870 0.501312 11.00000 -1.20000 AFIX 0 C03K 1 1.028561 0.238587 0.397609 11.00000 0.09047 0.10363 = 0.08170 0.03525 -0.04044 -0.02104 AFIX 43 H03K 2 1.074492 0.203351 0.406205 11.00000 -1.20000 AFIX 0 C03L 1 0.265767 0.387921 0.178900 11.00000 0.09550 0.04956 = 0.09115 0.00657 -0.01539 -0.03575 AFIX 43 H03L 2 0.214022 0.403814 0.197046 11.00000 -1.20000 AFIX 0 C03M 1 0.360920 0.630079 0.128092 11.00000 0.07212 0.10575 = 0.06062 0.01562 -0.01566 0.00158 AFIX 43 H03M 2 0.302250 0.653665 0.133558 11.00000 -1.20000 AFIX 0 C03N 1 0.421270 -0.037423 0.312972 11.00000 0.05024 0.06360 = 0.10814 0.00766 -0.00904 -0.02255 C03O 1 1.106165 0.033937 0.406129 11.00000 0.05501 0.14148 = 0.12105 0.05735 -0.04719 -0.02812 AFIX 43 H03O 2 1.165923 0.016487 0.398359 11.00000 -1.20000 AFIX 0 C03P 1 0.450824 0.239451 0.044888 11.00000 0.09559 0.09491 = 0.07914 0.00910 -0.03859 -0.03506 AFIX 43 H03P 2 0.414107 0.219540 0.066030 11.00000 -1.20000 AFIX 0 C03Q 1 0.910954 0.130800 0.158591 11.00000 0.04279 0.09192 = 0.14805 0.00252 -0.00804 -0.01730 AFIX 43 H03Q 2 0.878298 0.108113 0.180277 11.00000 -1.20000 AFIX 0 C03S 1 0.417199 0.351182 0.477671 11.00000 0.10878 0.09392 = 0.07062 -0.00367 0.01146 -0.04638 C03T 1 0.719409 0.684330 0.271148 11.00000 0.12302 0.06068 = 0.09041 0.01342 -0.05559 -0.04279 AFIX 43 H03T 2 0.737664 0.726157 0.276290 11.00000 -1.20000 AFIX 0 O03U 6 1.098288 0.756907 0.155058 11.00000 0.23897 0.21937 = 0.08448 0.01294 -0.05719 -0.05831 C03V 1 0.373761 0.539667 0.396388 11.00000 0.12637 0.08236 = 0.07664 0.00936 -0.03905 -0.02207 AFIX 43 H03V 2 0.330575 0.516954 0.411334 11.00000 -1.20000 AFIX 0 C03W 1 1.013532 0.191760 0.094676 11.00000 0.05469 0.09210 = 0.10899 -0.00635 0.00213 -0.01476 AFIX 43 H03W 2 1.047919 0.212678 0.072926 11.00000 -1.20000 AFIX 0 C03X 1 1.085966 0.489400 0.275399 11.00000 0.10143 0.12313 = 0.10979 0.01313 -0.00216 -0.07188 AFIX 43 H03X 2 1.128149 0.501404 0.287543 11.00000 -1.20000 AFIX 0 C03Y 1 0.633168 0.100735 0.075170 11.00000 0.12120 0.11841 = 0.05737 -0.00358 -0.02952 -0.03966 AFIX 43 H03Y 2 0.581178 0.084718 0.080166 11.00000 -1.20000 AFIX 0 C03Z 1 0.556661 0.313254 0.021316 11.00000 0.11123 0.08510 = 0.05747 0.02202 -0.03458 -0.01414 AFIX 43 H03Z 2 0.591588 0.344058 0.026000 11.00000 -1.20000 AFIX 0 C040 1 0.859866 0.015148 0.265649 11.00000 0.09400 0.05134 = 0.09479 0.01794 -0.00103 -0.01505 AFIX 43 H040 2 0.826697 0.031941 0.245083 11.00000 -1.20000 AFIX 0 C041 1 0.335411 0.355598 0.110157 11.00000 0.07612 0.06967 = 0.06702 0.01624 -0.04343 -0.01719 AFIX 43 H041 2 0.331877 0.353303 0.082680 11.00000 -1.20000 AFIX 0 C042 1 0.238797 0.617416 0.228020 11.00000 0.08596 0.11286 = 0.07012 0.03051 -0.02201 -0.02652 AFIX 43 H042 2 0.235342 0.609132 0.201265 11.00000 -1.20000 AFIX 0 C043 1 1.093572 0.139834 0.202312 11.00000 0.06196 0.08070 = 0.10774 -0.01861 -0.00901 -0.01517 AFIX 43 H043 2 1.120142 0.102860 0.183942 11.00000 -1.20000 AFIX 0 C044 1 0.677442 -0.024829 0.377383 11.00000 0.11244 0.10286 = 0.09464 0.04237 -0.01325 -0.01249 AFIX 43 H044 2 0.718434 0.004567 0.372920 11.00000 -1.20000 AFIX 0 C045 1 0.737896 0.579842 0.140337 11.00000 0.08089 0.10179 = 0.06597 0.01964 -0.03151 -0.04947 AFIX 43 H045 2 0.716838 0.552073 0.163392 11.00000 -1.20000 AFIX 0 C046 1 0.457105 0.221030 0.004655 11.00000 0.12243 0.10334 = 0.08555 0.00705 -0.05978 -0.05595 AFIX 43 H046 2 0.420512 0.192558 -0.000965 11.00000 -1.20000 AFIX 0 C047 1 0.926833 0.077919 0.431004 11.00000 0.08734 0.13980 = 0.07850 0.06369 -0.04638 -0.06142 AFIX 43 H047 2 0.866707 0.088933 0.439431 11.00000 -1.20000 AFIX 0 C048 1 0.893840 0.339249 0.372382 11.00000 0.06338 0.13407 = 0.07170 0.00948 -0.03113 -0.01488 AFIX 43 H048 2 0.846963 0.374024 0.364297 11.00000 -1.20000 AFIX 0 C049 1 0.328111 0.371409 0.479315 11.00000 0.09996 0.11054 = 0.11760 -0.03142 0.02956 -0.05436 AFIX 43 H049 2 0.306843 0.393972 0.455873 11.00000 -1.20000 AFIX 0 C04A 1 0.503732 0.606710 0.355915 11.00000 0.08166 0.08714 = 0.09740 -0.01178 -0.05532 0.00467 AFIX 43 H04A 2 0.548279 0.628932 0.342042 11.00000 -1.20000 AFIX 0 C04B 1 0.595549 -0.001573 0.400720 11.00000 0.08558 0.09003 = 0.08957 0.02781 -0.01358 -0.02235 C04C 1 0.965104 0.276104 0.425420 11.00000 0.09189 0.14351 = 0.06234 0.03136 -0.02243 -0.03729 AFIX 43 H04C 2 0.968229 0.268964 0.453288 11.00000 -1.20000 AFIX 0 N04D 5 1.016871 0.781460 0.095839 11.00000 0.11759 0.13301 = 0.11701 0.02788 -0.02726 -0.00877 C04E 1 0.233222 0.226976 0.283778 11.00000 0.05364 0.08626 = 0.11645 0.02396 -0.02410 -0.03003 AFIX 43 H04E 2 0.187783 0.268263 0.281530 11.00000 -1.20000 AFIX 0 C04F 1 0.990137 0.348618 0.043864 11.00000 0.07224 0.10605 = 0.09171 0.03285 0.00183 -0.02112 AFIX 43 H04F 2 0.957665 0.316319 0.038457 11.00000 -1.20000 AFIX 0 C04G 1 1.035682 0.125448 0.238924 11.00000 0.04762 0.09320 = 0.12243 0.01996 -0.01689 -0.01361 AFIX 43 H04G 2 1.025153 0.077875 0.245432 11.00000 -1.20000 AFIX 0 C04H 1 0.462876 0.139958 0.165427 11.00000 0.07892 0.05811 = 0.15979 -0.00970 -0.02361 -0.00397 AFIX 43 H04H 2 0.483749 0.183295 0.158639 11.00000 -1.20000 AFIX 0 C04I 1 1.108965 0.212341 0.195046 11.00000 0.06891 0.10451 = 0.08555 0.01393 0.00899 -0.01027 AFIX 43 H04I 2 1.148618 0.221976 0.171856 11.00000 -1.20000 AFIX 0 C04J 1 0.817109 0.671235 0.111951 11.00000 0.10435 0.14419 = 0.11979 -0.02434 -0.00327 -0.06791 AFIX 43 H04J 2 0.853947 0.701637 0.114876 11.00000 -1.20000 AFIX 0 C04K 1 0.536942 -0.048148 0.406823 11.00000 0.11161 0.06845 = 0.13089 0.00596 -0.01687 -0.00933 AFIX 43 H04K 2 0.482667 -0.032501 0.423133 11.00000 -1.20000 AFIX 0 C04L 1 1.059157 0.532325 0.242084 11.00000 0.12045 0.06800 = 0.11797 0.00580 -0.00465 -0.05516 AFIX 43 H04L 2 1.082405 0.573571 0.232103 11.00000 -1.20000 AFIX 0 C04M 1 0.546673 0.761450 0.179314 11.00000 0.16672 0.06664 = 0.16850 0.04603 -0.11151 -0.05079 AFIX 43 H04M 2 0.607245 0.749942 0.174688 11.00000 -1.20000 AFIX 0 C04N 1 0.315347 0.154321 0.407130 11.00000 0.09211 0.10314 = 0.14541 0.01784 -0.04365 -0.04450 AFIX 43 H04N 2 0.283848 0.154283 0.386376 11.00000 -1.20000 AFIX 0 C04O 1 0.623328 0.145056 0.476708 11.00000 0.12897 0.12750 = 0.12028 0.00251 -0.02790 -0.02177 AFIX 43 H04O 2 0.603020 0.189688 0.462384 11.00000 -1.20000 AFIX 0 C04P 1 0.788814 0.673352 0.072064 11.00000 0.14737 0.10192 = 0.08826 -0.01479 0.01701 -0.08183 AFIX 43 H04P 2 0.800276 0.708127 0.050629 11.00000 -1.20000 AFIX 0 C04Q 1 0.908765 -0.054170 0.264309 11.00000 0.07262 0.07576 = 0.13336 -0.00759 -0.01724 -0.00818 AFIX 43 H04Q 2 0.908058 -0.084578 0.243734 11.00000 -1.20000 AFIX 0 C04S 1 0.787345 0.148080 0.061224 11.00000 0.07303 0.11256 = 0.09016 0.02619 -0.00994 -0.03382 AFIX 43 H04S 2 0.838526 0.165376 0.055896 11.00000 -1.20000 AFIX 0 C04U 1 0.691692 -0.059076 0.209313 11.00000 0.16285 0.05819 = 0.10492 0.00692 0.02123 0.00647 AFIX 43 H04U 2 0.666485 -0.031351 0.232223 11.00000 -1.20000 AFIX 0 C04W 1 0.650602 0.015417 0.482550 11.00000 0.09447 0.10104 = 0.08606 0.01792 -0.02879 -0.02267 AFIX 43 H04W 2 0.647395 -0.028584 0.472166 11.00000 -1.20000 AFIX 0 C04X 1 0.465415 -0.097236 0.289920 11.00000 0.08335 0.08378 = 0.10507 0.01957 0.00112 -0.03539 AFIX 43 H04X 2 0.505304 -0.089754 0.266389 11.00000 -1.20000 AFIX 0 C04Y 1 0.272148 0.182785 0.444558 11.00000 0.10613 0.11358 = 0.09518 -0.01205 -0.01378 -0.01414 AFIX 43 H04Y 2 0.212810 0.204291 0.448650 11.00000 -1.20000 AFIX 0 C04Z 1 0.413814 0.733968 0.217487 11.00000 0.13472 0.07322 = 0.13459 -0.00527 -0.07909 0.00618 AFIX 43 H04Z 2 0.381235 0.705736 0.236077 11.00000 -1.20000 AFIX 0 C050 1 0.205803 0.700073 0.281577 11.00000 0.09194 0.06864 = 0.11390 0.01734 -0.02741 0.00173 AFIX 43 H050 2 0.177669 0.746104 0.292079 11.00000 -1.20000 AFIX 0 C051 1 0.451451 -0.168802 0.301185 11.00000 0.10902 0.07047 = 0.11970 -0.02874 0.00847 -0.04184 AFIX 43 H051 2 0.484321 -0.208913 0.286101 11.00000 -1.20000 AFIX 0 C052 1 0.763109 0.611312 0.283070 11.00000 0.09178 0.07349 = 0.09676 0.02125 -0.05325 -0.04517 AFIX 43 H052 2 0.811191 0.604694 0.295927 11.00000 -1.20000 AFIX 0 C053 1 0.997843 0.514370 0.223417 11.00000 0.08214 0.09250 = 0.11158 0.05320 -0.01967 -0.04201 AFIX 43 H053 2 0.978755 0.543987 0.201158 11.00000 -1.20000 AFIX 0 C054 1 0.981052 0.071244 0.460438 11.00000 0.07238 0.15641 = 0.11739 0.07791 -0.02707 -0.03754 AFIX 43 H054 2 0.957222 0.081749 0.487642 11.00000 -1.20000 AFIX 0 C055 1 0.663298 0.124103 0.037157 11.00000 0.09982 0.12245 = 0.09758 -0.02770 -0.02650 -0.01924 AFIX 43 H055 2 0.631691 0.125349 0.016283 11.00000 -1.20000 AFIX 0 C056 1 0.739821 0.146126 0.028644 11.00000 0.12121 0.12090 = 0.06648 0.01930 -0.01596 -0.00059 AFIX 43 H056 2 0.761944 0.160069 0.001706 11.00000 -1.20000 AFIX 0 C057 1 0.378674 0.149515 0.173688 11.00000 0.08673 0.09517 = 0.18798 -0.00453 -0.02701 -0.03965 AFIX 43 H057 2 0.343062 0.197105 0.172358 11.00000 -1.20000 AFIX 0 C058 1 0.748018 -0.061765 0.138264 11.00000 0.17894 0.06925 = 0.09828 0.01977 0.02460 0.00453 AFIX 43 H058 2 0.756776 -0.041977 0.111266 11.00000 -1.20000 AFIX 0 C059 1 0.390728 -0.179954 0.333724 11.00000 0.09636 0.07996 = 0.14031 0.00218 -0.00091 -0.04563 AFIX 43 H059 2 0.381314 -0.227683 0.341111 11.00000 -1.20000 AFIX 0 C05A 1 0.781954 -0.166930 0.186050 11.00000 0.11019 0.09343 = 0.12069 0.01974 -0.00131 -0.01079 AFIX 43 H05A 2 0.811247 -0.215890 0.191088 11.00000 -1.20000 AFIX 0 C05B 1 0.264790 0.380648 0.136206 11.00000 0.08801 0.07579 = 0.09209 0.00421 -0.03934 -0.02963 AFIX 43 H05B 2 0.211887 0.394308 0.126883 11.00000 -1.20000 AFIX 0 C05C 1 1.086960 0.445509 0.062951 11.00000 0.11696 0.17020 = 0.12498 0.03547 -0.00071 -0.09199 AFIX 43 H05C 2 1.120426 0.475937 0.069514 11.00000 -1.20000 AFIX 0 C05F 1 0.484757 0.606252 0.396800 11.00000 0.15927 0.08199 = 0.13475 -0.00515 -0.09485 -0.01260 AFIX 43 H05F 2 0.515435 0.627955 0.411447 11.00000 -1.20000 AFIX 0 C05G 1 0.488848 0.011982 0.181365 11.00000 0.11169 0.06149 = 0.22188 0.02772 -0.01558 -0.04013 AFIX 43 H05G 2 0.524964 -0.034600 0.185445 11.00000 -1.20000 AFIX 0 C05H 1 0.357941 -0.047495 0.345776 11.00000 0.07703 0.06928 = 0.12935 0.00598 0.01777 -0.03063 AFIX 43 H05H 2 0.325925 -0.007128 0.360874 11.00000 -1.20000 AFIX 0 C05I 1 0.341303 -0.119269 0.356655 11.00000 0.11345 0.06474 = 0.12574 0.01057 0.02437 -0.03536 AFIX 43 H05I 2 0.298046 -0.126406 0.378788 11.00000 -1.20000 AFIX 0 C05J 1 0.698141 0.076127 0.528085 11.00000 0.13323 0.13332 = 0.12344 -0.00103 -0.04156 -0.02903 AFIX 43 H05J 2 0.729388 0.072719 0.549321 11.00000 -1.20000 AFIX 0 C05L 1 1.085341 0.435427 0.021724 11.00000 0.13869 0.13808 = 0.10438 0.04291 0.00566 -0.05629 AFIX 43 H05L 2 1.116989 0.460345 0.000700 11.00000 -1.20000 AFIX 0 C05M 1 0.269129 0.359530 0.514363 11.00000 0.15312 0.18725 = 0.11192 -0.05853 0.04708 -0.10744 AFIX 43 H05M 2 0.209266 0.373055 0.515083 11.00000 -1.20000 AFIX 0 C05N 1 0.199998 0.687148 0.244000 11.00000 0.06097 0.19884 = 0.09531 0.03058 -0.04130 -0.02198 AFIX 43 H05N 2 0.169841 0.724710 0.227954 11.00000 -1.20000 AFIX 0 C05O 1 1.033628 0.385427 0.011489 11.00000 0.12506 0.14753 = 0.07661 0.03532 -0.00134 -0.00275 AFIX 43 H05O 2 1.030704 0.379205 -0.015634 11.00000 -1.20000 AFIX 0 C37 1 0.445242 0.317094 0.511659 11.00000 0.17911 0.09334 = 0.06467 0.00761 -0.00469 -0.08314 AFIX 43 H37 2 0.504712 0.297987 0.510328 11.00000 -1.20000 AFIX 0 C41 1 0.304890 0.326268 0.548242 11.00000 0.20975 0.15195 = 0.11513 -0.04450 0.03826 -0.12332 AFIX 43 H41 2 0.266556 0.315607 0.571724 11.00000 -1.20000 AFIX 66 C48 1 0.111207 0.491378 0.402331 11.00000 0.09336 0.15912 = 0.14691 0.06705 0.02194 0.00349 AFIX 43 H48 2 0.063466 0.525206 0.415413 11.00000 -1.20000 AFIX 65 C04V 1 0.113791 0.415289 0.407525 11.00000 0.06177 0.20744 = 0.12615 0.03148 0.01701 -0.02847 AFIX 43 H04V 2 0.067779 0.398207 0.424082 11.00000 -1.20000 AFIX 65 C04R 1 0.185146 0.364729 0.387973 11.00000 0.09158 0.16202 = 0.10661 0.05095 -0.03124 -0.07187 AFIX 43 H04R 2 0.186875 0.313820 0.391448 11.00000 -1.20000 AFIX 65 C033 1 0.253916 0.390259 0.363227 11.00000 0.06675 0.09903 = 0.08948 0.00944 -0.00305 -0.02725 AFIX 43 H033 2 0.301657 0.356431 0.350145 11.00000 -1.20000 AFIX 65 C03R 1 0.251333 0.466349 0.358032 11.00000 0.06712 0.08490 = 0.05436 0.02008 -0.01439 -0.00503 C34 1 0.179979 0.516909 0.377584 11.00000 0.07611 0.12376 = 0.09499 0.04423 0.01151 0.01907 AFIX 43 H34 2 0.178250 0.567818 0.374109 11.00000 -1.20000 AFIX 0 C53 1 0.388344 0.308447 0.550098 11.00000 0.22035 0.16213 = 0.08513 -0.01163 0.01833 -0.12082 AFIX 43 H53 2 0.409019 0.291512 0.574462 11.00000 -1.20000 AFIX 0 C4 1 1.074733 0.651150 0.123801 11.00000 0.11610 0.13043 = 0.11030 0.01399 -0.02905 -0.02351 C7 1 1.011244 0.899548 0.041873 11.00000 0.16724 0.09020 = 0.09035 0.02677 -0.03141 -0.03123 C6 1 1.070224 0.048855 0.448360 11.00000 0.09480 0.17863 = 0.09891 0.07327 -0.04228 -0.04940 AFIX 43 H6 2 1.106841 0.043471 0.467544 11.00000 -1.20000 AFIX 0 C1 1 0.345911 0.092775 0.183598 11.00000 0.07567 0.08083 = 0.25943 -0.00350 -0.01898 -0.02102 AFIX 43 H1 2 0.286025 0.098352 0.186190 11.00000 -1.20000 AFIX 0 C9 1 0.894960 0.325521 0.412255 11.00000 0.08869 0.14994 = 0.08043 0.01781 -0.02271 -0.01962 AFIX 43 H9 2 0.848635 0.349078 0.431394 11.00000 -1.20000 AFIX 0 C11 1 0.419607 0.573413 0.416740 11.00000 0.23323 0.08590 = 0.09153 -0.00449 -0.07381 -0.00713 AFIX 43 H11 2 0.405614 0.573864 0.445273 11.00000 -1.20000 AFIX 0 C24 1 0.421088 0.847902 0.171226 11.00000 0.24992 0.09361 = 0.37704 0.09289 -0.24761 -0.06079 AFIX 43 H24 2 0.392817 0.894537 0.161600 11.00000 -1.20000 AFIX 0 C25 1 0.397080 0.022932 0.190626 11.00000 0.11774 0.09807 = 0.24810 0.01276 -0.00094 -0.05902 AFIX 43 H25 2 0.371416 -0.016670 0.201377 11.00000 -1.20000 AFIX 0 C31 1 0.376757 0.803802 0.197155 11.00000 0.22519 0.06877 = 0.23993 0.00399 -0.16564 -0.00402 AFIX 43 H31 2 0.316427 0.819757 0.202533 11.00000 -1.20000 AFIX 0 C33 1 0.728330 -0.130712 0.214706 11.00000 0.18589 0.07642 = 0.13798 0.03792 0.02860 -0.01818 AFIX 43 H33 2 0.714613 -0.155395 0.240118 11.00000 -1.20000 AFIX 0 C38 1 0.506575 0.823079 0.159671 11.00000 0.24051 0.10303 = 0.41102 0.14007 -0.24496 -0.10555 AFIX 43 H38 2 0.537802 0.847935 0.138440 11.00000 -1.20000 AFIX 0 C39 1 0.794853 -0.132964 0.148885 11.00000 0.19229 0.10765 = 0.13654 0.02490 0.07880 0.02569 AFIX 43 H39 2 0.837530 -0.157961 0.128719 11.00000 -1.20000 AFIX 0 C12 1 0.690358 0.013166 0.515549 11.00000 0.14827 0.14355 = 0.13174 -0.00091 -0.02914 -0.03446 AFIX 43 H12 2 0.711642 -0.032191 0.528985 11.00000 -1.20000 AFIX 0 C14 1 0.695874 -0.096501 0.360445 11.00000 0.22238 0.08355 = 0.16046 0.03429 0.02620 -0.00684 AFIX 43 H14 2 0.749579 -0.112298 0.343697 11.00000 -1.20000 AFIX 0 C5 1 0.640460 -0.141875 0.367308 11.00000 0.19997 0.07602 = 0.14203 -0.00225 -0.02140 -0.00488 AFIX 43 H5 2 0.656745 -0.189562 0.357529 11.00000 -1.20000 AFIX 0 C26 1 0.663994 0.147052 0.512508 11.00000 0.13307 0.12312 = 0.11630 -0.00168 -0.03891 -0.02299 AFIX 43 H26 2 0.666493 0.190791 0.523411 11.00000 -1.20000 AFIX 0 C27 1 0.555520 -0.114966 0.390097 11.00000 0.13855 0.13367 = 0.16231 -0.00805 -0.05503 -0.01382 AFIX 43 H27 2 0.513451 -0.143131 0.393387 11.00000 -1.20000 AFIX 0 PART 1 AU1 3 0.666405 0.137586 0.209763 21.00000 0.08064 0.05390 = 0.06387 0.01042 -0.01965 -0.02017 PART 0 S1 8 1.038006 0.248393 0.543545 11.00000 0.19311 0.19293 = 0.19186 -0.01119 -0.03338 -0.04411 O11 6 1.089762 0.254712 0.501962 11.00000 0.23964 0.23999 = 0.23936 -0.01370 -0.04182 -0.05327 O38 6 1.004635 0.315975 0.566723 11.00000 0.26422 0.26359 = 0.26378 -0.01570 -0.04630 -0.05854 F17 4 1.136181 0.111861 0.549586 11.00000 0.25196 0.25082 = 0.25207 -0.01417 -0.04388 -0.05602 F19 4 1.183065 0.202584 0.573141 11.00000 0.24921 0.24984 = 0.24901 -0.01397 -0.04487 -0.05600 F47 4 1.071818 0.162072 0.608329 11.00000 0.26269 0.26257 = 0.26137 -0.01351 -0.04551 -0.05861 C2 1 1.112745 0.174569 0.569203 11.00000 0.25215 0.25223 = 0.25220 -0.01460 -0.04424 -0.05627 S2 8 0.878679 0.216518 0.574756 11.00000 0.30779 0.30808 = 0.30804 -0.01794 -0.05342 -0.06898 N16 5 0.957455 0.218914 0.537985 11.00000 0.24547 0.24562 = 0.24546 -0.01415 -0.04298 -0.05494 O8 6 0.904843 0.234990 0.609947 11.00000 0.25382 0.25437 = 0.25391 -0.01547 -0.04446 -0.05671 O13 6 0.837018 0.158094 0.565800 11.00000 0.25128 0.25233 = 0.25203 -0.01453 -0.04411 -0.05683 C3 1 0.794430 0.290004 0.555217 11.00000 0.31349 0.31354 = 0.31359 -0.01811 -0.05518 -0.06958 F1 4 0.721448 0.285004 0.583203 11.00000 0.32860 0.32870 = 0.32930 -0.01910 -0.05675 -0.07360 F59 4 0.795214 0.278784 0.515474 11.00000 0.32386 0.32385 = 0.32381 -0.01834 -0.05665 -0.07220 F60 4 0.820108 0.354865 0.555605 11.00000 0.34460 0.34379 = 0.34566 -0.02025 -0.06018 -0.07768 HKLF 4 REM 20211116-lq-r239_a.res in P-1 REM wR2 = 0.1842, GooF = S = 1.037, Restrained GooF = 1.031 for all data REM R1 = 0.0657 for 23694 Fo > 4sig(Fo) and 0.0829 for all 31332 data REM 2114 parameters refined using 567 restraints END WGHT 0.1005 80.2258 REM Highest difference peak 4.145, deepest hole -2.735, 1-sigma level 0.223 Q1 1 0.8595 0.3146 0.2590 11.00000 0.05 4.14 Q2 1 0.7474 0.2611 0.3171 11.00000 0.05 3.23 Q3 1 0.7824 0.3796 0.1982 11.00000 0.05 2.59 Q4 1 0.6843 0.3905 0.2828 11.00000 0.05 2.45 Q5 1 0.8307 0.1728 0.2209 11.00000 0.05 2.42 Q6 1 0.7274 0.3766 0.1211 11.00000 0.05 2.21 Q7 1 0.7567 0.2434 0.1590 11.00000 0.05 2.19 Q8 1 0.4586 0.3109 0.2593 11.00000 0.05 2.05 Q9 1 0.5493 0.2380 0.2193 11.00000 0.05 1.92 Q10 1 0.6371 0.1812 0.3041 11.00000 0.05 1.90 Q11 1 0.5602 0.2621 0.3209 11.00000 0.05 1.83 Q12 1 0.6531 0.4052 0.2187 11.00000 0.05 1.79 Q13 1 0.5720 0.3645 0.1959 11.00000 0.05 1.70 Q14 1 0.5446 0.2814 0.2432 11.00000 0.05 1.69 Q15 1 0.5973 0.3952 0.2035 11.00000 0.05 1.68 Q16 1 0.7267 0.2408 0.2610 11.00000 0.05 1.65 Q17 1 0.4857 0.3042 0.3386 11.00000 0.05 1.65 Q18 1 0.6885 0.0962 0.1914 11.00000 0.05 1.57 Q19 1 0.4720 0.3599 0.2743 11.00000 0.05 1.49 Q20 1 0.5737 0.1595 0.3587 11.00000 0.05 1.48 Q21 1 0.8440 0.2419 0.5600 11.00000 0.05 1.46 Q22 1 0.4782 0.3927 0.2634 11.00000 0.05 1.46 Q23 1 0.4704 0.4232 0.2266 11.00000 0.05 1.46 Q24 1 0.7205 0.1178 0.1976 11.00000 0.05 1.45 Q25 1 0.7102 0.0987 0.2634 11.00000 0.05 1.44 Q26 1 0.4969 0.4555 0.2230 11.00000 0.05 1.42 Q27 1 0.6393 0.2647 0.1774 11.00000 0.05 1.39 Q28 1 0.6570 0.1271 0.3615 11.00000 0.05 1.39 Q29 1 1.0472 0.7149 0.1427 11.00000 0.05 1.38 Q30 1 0.6841 0.4431 0.2367 11.00000 0.05 1.38 Q31 1 0.8782 0.3165 0.5994 11.00000 0.05 1.38 Q32 1 0.7950 0.3996 0.2983 11.00000 0.05 1.38 Q33 1 0.6791 0.2629 0.2576 11.00000 0.05 1.37 Q34 1 0.5819 0.4591 0.3198 11.00000 0.05 1.36 Q35 1 0.7026 0.2221 0.2401 11.00000 0.05 1.33 Q36 1 1.0761 0.2052 0.5468 11.00000 0.05 1.33 Q37 1 0.6582 0.3291 0.3575 11.00000 0.05 1.33 Q38 1 0.7389 0.3436 0.2791 11.00000 0.05 1.32 Q39 1 0.5457 0.2342 0.2986 11.00000 0.05 1.29 Q40 1 0.5417 0.2647 0.2846 11.00000 0.05 1.24 Q41 1 0.4257 0.2819 0.3183 11.00000 0.05 1.24 Q42 1 0.6470 0.4162 0.2584 11.00000 0.05 1.23 Q43 1 0.6417 0.3082 0.1953 11.00000 0.05 1.20 Q44 1 1.0219 0.2617 0.5409 11.00000 0.05 1.20 Q45 1 0.3909 0.4569 0.3056 11.00000 0.05 1.18 Q46 1 0.6194 0.4351 0.1614 11.00000 0.05 1.18 Q47 1 0.6165 0.1190 0.2774 11.00000 0.05 1.17 Q48 1 0.6198 0.0972 0.1953 11.00000 0.05 1.16 Q49 1 0.5591 0.4179 0.2982 11.00000 0.05 1.15 Q50 1 0.6043 0.2988 0.3390 11.00000 0.05 1.12 Q51 1 0.4230 0.2795 0.2425 11.00000 0.05 1.11 Q52 1 0.5263 0.2729 0.1984 11.00000 0.05 1.10 Q53 1 0.6337 0.1885 0.2245 11.00000 0.05 1.08 Q54 1 0.7228 0.1740 0.3173 11.00000 0.05 1.04 Q55 1 0.5913 0.1671 0.2178 11.00000 0.05 1.03 Q56 1 0.5782 0.2445 0.2524 11.00000 0.05 1.02 Q57 1 0.9026 0.2188 0.6022 11.00000 0.05 0.98 Q58 1 0.5230 0.3471 0.2962 11.00000 0.05 0.97 Q59 1 0.5874 0.1201 0.2649 11.00000 0.05 0.97 ; _shelx_res_checksum 99516 _shelx_hkl_file ; 0 0 -3 71.36 3.51 0 0 -3 64.48 3.51 0 0 -3 67.11 3.52 0 0 -4 376.27 18.28 0 0 -4 351.30 18.27 0 0 -5 67.08 3.71 0 0 -5 69.16 3.73 0 0 -6 8.10 1.39 0 0 -6 9.09 1.41 0 0 -7 150.92 7.83 0 0 -7 147.79 7.83 0 0 -8 22.80 2.04 0 0 -8 24.12 2.04 0 0 -9 2.60 1.55 0 0 -9 3.65 1.61 0 0 -10 272.92 13.85 0 0 -10 262.71 13.84 0 0 -11 141.85 7.74 0 0 -11 141.27 7.74 0 0 -12 946.40 48.22 0 0 -12 968.86 48.22 0 0 -13 186.37 10.11 0 0 -13 186.87 10.09 0 0 -14 730.02 36.64 0 0 -14 713.28 36.64 0 0 -15 318.03 16.66 0 0 -15 315.70 16.67 0 0 -16 488.75 24.42 0 0 -16 455.39 24.40 0 0 -17 101.10 5.77 0 0 -17 107.80 6.10 0 0 -17 97.31 6.02 0 0 -17 101.52 6.25 0 0 -17 109.67 6.45 0 0 -17 111.75 6.54 0 0 -18 157.12 7.97 0 0 -18 130.42 7.59 0 0 -18 147.13 7.95 0 0 -18 139.36 7.74 0 0 -18 144.23 7.90 0 0 -18 148.04 8.12 0 0 -18 134.65 8.25 0 0 -18 134.20 8.30 0 0 -19 60.26 4.30 0 0 -19 63.42 3.91 0 0 -19 60.16 4.31 0 0 -19 61.91 4.31 0 0 -19 63.39 4.08 0 0 -19 62.16 4.58 0 0 -19 76.85 4.88 0 0 -19 54.05 4.01 0 0 -20 16.63 3.32 0 0 -20 44.65 3.36 0 0 -20 24.72 2.60 0 0 -20 40.67 3.64 0 0 -20 37.89 3.33 0 0 -20 34.17 2.95 0 0 -20 39.23 3.32 0 0 -20 15.93 2.83 0 0 -21 250.80 12.37 0 0 -21 211.91 11.73 0 0 -21 202.98 11.55 0 0 -21 217.98 11.93 0 0 -21 205.09 11.68 0 0 -21 205.17 11.48 0 0 -21 222.46 11.38 0 0 -21 210.53 11.73 0 0 -22 49.39 4.20 0 0 -22 19.37 3.70 0 0 -22 26.41 3.09 0 0 -22 24.06 3.44 0 0 -22 23.69 3.42 0 0 -22 34.81 3.24 0 0 -22 39.31 2.96 0 0 -22 20.88 3.40 0 0 -23 98.21 6.74 0 0 -23 88.01 5.93 0 0 -23 99.79 6.32 0 0 -23 98.61 6.24 0 0 -23 104.00 6.59 0 0 -23 75.00 5.74 0 0 -23 89.98 5.68 0 0 -23 98.02 6.26 0 0 -24 352.79 19.21 0 0 -24 327.57 19.07 0 0 -24 353.78 19.47 0 0 -24 346.75 19.29 0 0 -24 405.41 18.96 0 0 -24 347.02 18.92 0 0 -24 334.42 19.21 0 0 -25 7.14 3.87 0 0 -25 3.52 3.20 0 0 -25 7.64 3.99 0 0 -25 4.63 3.86 0 0 -25 8.11 4.34 0 0 -25 5.28 2.93 0 0 -25 3.64 2.94 0 0 -25 3.40 3.85 0 0 -26 643.60 28.92 0 0 -26 483.28 27.69 0 0 -26 585.99 28.24 0 0 -26 546.94 27.90 0 0 -26 533.46 28.03 0 0 -26 450.68 27.36 0 0 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4.87 0 1 -36 3.37 2.92 0 1 -36 0.58 4.56 0 1 -35 39.70 3.98 0 1 -35 25.19 5.50 0 1 -34 1.68 3.24 0 1 -34 -1.90 4.33 0 1 -34 1.99 5.02 0 1 -34 -0.81 3.00 0 1 -33 16.08 3.64 0 1 -33 21.69 4.94 0 1 -33 12.18 5.40 0 1 -33 9.39 3.96 0 1 -32 25.77 3.87 0 1 -32 25.41 4.75 0 1 -32 21.31 5.13 0 1 -32 21.59 5.64 0 1 -32 20.31 4.30 0 1 -31 5.45 3.51 0 1 -31 7.59 4.92 0 1 -31 9.04 4.51 0 1 -31 11.95 5.52 0 1 -31 4.98 3.98 0 1 -30 135.87 8.93 0 1 -30 115.73 8.94 0 1 -30 133.61 9.71 0 1 -30 132.76 9.32 0 1 -30 100.72 8.67 0 1 -29 12.02 4.20 0 1 -29 14.47 4.63 0 1 -29 14.85 4.47 0 1 -29 13.64 3.74 0 1 -29 17.79 5.08 0 1 -29 14.88 3.64 0 1 -28 94.63 8.15 0 1 -28 140.65 9.19 0 1 -28 112.09 8.47 0 1 -28 127.31 8.50 0 1 -28 105.89 7.90 0 1 -28 126.59 8.91 0 1 -28 146.58 7.82 0 1 -27 293.43 17.95 0 1 -27 357.27 18.92 0 1 -27 294.41 17.72 0 1 -27 355.09 18.45 0 1 -27 317.37 18.12 0 1 -27 363.37 17.56 0 1 -26 39.94 5.03 0 1 -26 43.89 5.33 0 1 -26 35.63 5.12 0 1 -26 39.79 5.74 0 1 -26 34.63 4.48 0 1 -26 42.20 4.21 0 1 -25 676.56 36.55 0 1 -25 777.93 37.39 0 1 -25 682.20 36.65 0 1 -25 728.56 36.86 0 1 -25 655.36 36.40 0 1 -25 758.54 36.22 0 1 -24 18.03 3.05 0 1 -24 14.53 3.95 0 1 -24 25.32 3.90 0 1 -24 23.44 4.51 0 1 -24 25.14 4.04 0 1 -24 21.20 3.38 0 1 -23 230.61 13.32 0 1 -23 236.11 12.93 0 1 -23 236.86 13.56 0 1 -23 223.33 13.14 0 1 -23 229.68 13.33 0 1 -23 265.97 13.00 0 1 -22 166.84 10.17 0 1 -22 187.09 9.77 0 1 -22 166.45 9.26 0 1 -22 191.49 10.06 0 1 -22 187.74 9.77 0 1 -22 172.25 9.52 0 -1 22 164.06 9.17 0 1 -22 144.82 9.21 0 1 -21 28.02 3.84 0 1 -21 27.10 3.81 0 1 -21 48.20 3.66 0 1 -21 32.37 2.90 0 1 -21 45.90 3.67 0 1 -21 38.44 3.19 0 1 -21 49.78 3.99 0 -1 21 22.85 2.74 0 1 -21 24.03 2.94 0 1 -20 168.91 9.92 0 -1 20 181.58 9.87 0 1 -20 194.28 10.77 0 1 -20 197.13 10.73 0 1 -20 193.98 10.25 0 1 -20 181.14 9.90 0 1 -20 188.08 10.08 0 1 -20 197.14 10.55 0 1 -20 196.08 10.32 0 1 -20 167.57 10.13 0 -1 19 227.02 12.97 0 1 -19 238.75 13.00 0 1 -19 255.57 13.74 0 1 -19 264.43 13.76 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30.34 4.85 0 -3 -28 27.25 4.67 0 -3 -28 33.28 3.86 0 -3 -28 23.35 3.76 0 -3 -29 54.14 4.64 0 -3 -29 43.52 5.39 0 -3 -29 35.30 5.15 0 -3 -29 50.86 5.64 0 -3 -30 2.41 3.47 0 -3 -30 0.94 3.86 0 -3 -30 5.06 4.61 0 -3 -31 11.81 3.69 0 -3 -31 1.88 4.00 0 -3 -31 8.62 4.82 0 -3 -32 1.53 3.53 0 -3 -32 -1.98 3.92 0 -3 -32 -4.42 4.92 0 -3 -33 -2.10 3.88 0 -3 -33 2.80 4.78 0 -3 -33 1.90 3.48 0 -3 -33 5.36 5.34 0 -3 -34 4.59 3.43 0 -3 -34 1.42 3.93 0 -3 -34 4.24 8.44 0 -3 -34 4.36 5.42 0 -3 -34 4.52 4.65 0 -3 -35 2.08 3.32 0 -3 -35 3.66 4.61 0 -3 -35 6.13 8.06 0 -3 -35 0.12 5.29 0 -3 -36 40.09 4.14 0 -3 -36 39.10 5.43 0 3 36 34.46 3.67 0 -3 -36 35.99 8.62 0 3 36 31.50 5.30 0 -3 -36 23.13 5.87 0 -3 -37 -0.55 3.04 0 -3 -37 1.53 3.27 0 -3 -37 2.06 4.34 0 3 37 0.32 2.48 0 -3 -37 1.83 7.59 0 3 37 1.80 4.21 0 -3 -37 -1.92 4.96 0 -3 -38 32.09 3.37 0 -3 -38 23.43 4.45 0 3 38 23.35 2.91 0 -3 -38 29.33 7.32 0 -3 -38 14.92 3.38 0 -3 -38 17.44 4.91 0 4 -37 3.02 2.19 0 4 -37 -0.78 3.08 0 4 -36 9.39 2.57 0 4 -36 4.80 3.83 0 4 -36 10.64 3.52 0 4 -35 10.50 2.70 0 4 -35 3.25 3.71 0 4 -35 5.98 4.18 0 4 -35 4.47 3.74 0 4 -34 3.97 2.74 0 4 -34 0.20 3.86 0 4 -34 -0.93 4.44 0 4 -33 4.52 2.92 0 4 -33 -0.07 3.78 0 4 -33 4.05 4.07 0 4 -33 4.65 4.66 0 4 -33 -4.78 2.66 0 4 -32 2.16 4.26 0 4 -32 2.89 3.16 0 4 -32 0.62 3.91 0 4 -32 0.02 2.97 0 4 -32 0.91 3.21 0 4 -31 1.17 3.23 0 4 -31 2.70 4.41 0 4 -31 -0.04 4.01 0 4 -31 0.73 3.05 0 4 -31 -0.23 3.36 0 4 -30 10.75 4.59 0 4 -30 11.06 4.19 0 4 -30 9.05 4.29 0 4 -30 8.87 3.36 0 4 -30 9.29 3.18 0 -4 30 6.44 2.68 0 4 -30 6.76 3.62 0 -4 29 3.21 2.70 0 4 -29 4.36 3.13 0 4 -29 0.46 4.29 0 4 -29 3.55 4.59 0 4 -29 -0.32 4.06 0 4 -29 2.26 3.33 0 4 -29 2.34 3.55 0 4 -28 164.04 11.02 0 4 -28 185.35 11.57 0 4 -28 191.01 11.30 0 4 -28 174.41 10.88 0 4 -28 192.56 11.35 0 4 -28 200.89 10.61 0 -4 28 190.36 10.45 0 -4 27 4.83 2.83 0 4 -27 5.84 3.09 0 4 -27 -0.42 3.70 0 4 -27 7.27 3.93 0 4 -27 1.68 4.29 0 4 -27 1.29 4.58 0 4 -27 0.62 4.07 0 4 -27 3.78 3.35 0 4 -26 267.62 16.14 0 4 -26 307.94 17.15 0 4 -26 288.96 16.28 0 4 -26 283.96 16.52 0 4 -26 300.06 16.37 0 4 -26 285.91 16.00 0 -4 26 325.24 15.81 0 -4 25 -1.44 2.69 0 4 -25 1.89 3.35 0 4 -25 -0.40 3.94 0 4 -25 1.21 3.63 0 4 -25 0.33 3.67 0 4 -25 0.27 3.20 0 4 -25 1.65 2.90 0 4 -25 1.31 3.52 0 4 -25 1.70 3.30 0 -4 24 140.77 8.05 0 4 -24 143.67 8.84 0 4 -24 144.96 8.28 0 4 -24 130.23 8.47 0 4 -24 119.16 8.35 0 4 -24 147.02 9.03 0 4 -24 145.46 9.26 0 -4 23 2.38 2.53 0 4 -23 8.04 3.30 0 4 -23 6.38 2.67 0 4 -23 8.73 3.02 0 4 -23 3.56 3.29 0 4 -23 5.64 3.15 0 -4 22 98.55 6.31 0 4 -22 113.26 7.10 0 4 -22 103.95 7.29 0 4 -22 102.68 6.67 0 4 -22 114.12 6.48 0 4 -22 91.85 6.56 0 4 -21 16.62 2.48 0 -4 21 16.51 2.62 0 4 -21 12.73 2.07 0 4 -21 16.49 3.46 0 4 -21 19.54 3.25 0 4 -21 6.35 2.84 0 4 -21 7.97 2.71 0 -4 20 142.65 8.32 0 4 -20 146.69 8.20 0 4 -20 145.70 8.16 0 4 -20 161.79 9.24 0 4 -20 160.03 9.01 0 4 -20 143.61 8.54 0 4 -20 146.51 8.51 0 4 -19 28.71 2.69 0 4 -19 34.56 3.48 0 4 -19 32.56 3.75 0 4 -19 26.79 2.46 0 4 -19 20.98 3.01 0 4 -19 23.56 2.90 0 4 -18 73.22 4.36 0 4 -18 80.38 5.39 0 4 -18 82.99 5.10 0 4 -18 54.34 4.52 0 4 -18 71.17 4.23 0 4 -18 58.85 4.60 0 4 -18 65.17 4.52 0 4 -17 18.29 2.26 0 4 -17 22.55 2.82 0 4 -17 22.02 2.87 0 4 -17 21.22 3.34 0 4 -17 6.71 2.36 0 4 -17 14.85 1.93 0 4 -17 8.36 2.46 0 4 -17 13.70 2.32 0 4 -16 695.53 39.93 0 4 -16 696.82 40.40 0 4 -16 663.28 40.46 0 4 -16 1001.94 40.40 0 4 -16 860.62 40.23 0 4 -16 882.20 40.20 0 4 -15 222.64 14.30 0 4 -15 237.72 14.28 0 4 -15 351.24 14.26 0 4 -15 317.22 14.15 0 4 -15 236.72 13.77 0 4 -15 251.12 13.81 0 4 -15 263.47 13.79 0 4 -14 6372.49 324.03 0 4 -14 6604.38 323.93 0 4 -13 1060.06 52.53 0 4 -13 1013.73 52.63 0 4 -12 6927.85 350.29 0 4 -12 7108.07 350.16 0 4 -11 1452.94 72.97 0 4 -10 1272.96 63.97 0 4 -9 267.15 13.99 0 4 -8 67.88 4.29 0 4 -7 63.83 4.07 0 4 -6 15.99 2.18 0 4 -5 132.78 7.12 0 -4 5 127.42 6.67 0 4 -5 138.42 7.23 0 -4 4 3.60 1.14 0 4 -4 4.81 1.70 0 -4 3 832.23 42.61 0 4 -3 886.12 42.74 0 4 -2 321.30 16.07 0 -4 2 313.10 16.06 0 4 -1 685.83 34.33 0 4 0 1354.57 67.54 0 4 1 348.87 17.50 0 4 2 467.14 23.36 0 4 3 138.71 7.12 0 4 3 145.17 7.46 0 4 4 158.90 8.18 0 4 4 168.40 8.50 0 -4 -5 391.01 20.08 0 4 5 401.03 20.09 0 -4 -6 217.83 11.24 0 4 6 215.48 11.22 0 -4 -7 540.29 27.40 0 4 7 544.09 27.39 0 4 8 10.48 1.67 0 -4 -8 13.32 1.80 0 -4 -9 387.77 19.26 0 4 9 365.92 19.21 0 -4 -10 709.29 35.82 0 -4 -11 218.10 11.89 0 -4 -11 228.13 11.46 0 -4 -12 1291.19 65.92 0 -4 -12 1490.03 66.48 0 -4 -13 1144.90 57.64 0 -4 -14 1718.42 86.20 0 -4 -15 172.32 9.64 0 -4 -16 460.30 23.64 0 -4 -16 423.89 23.58 0 -4 -17 68.82 4.76 0 -4 -17 70.16 4.79 0 -4 -17 76.40 4.71 0 -4 -17 71.41 4.53 0 -4 -17 64.54 4.65 0 -4 -18 3.12 2.41 0 -4 -18 -0.11 2.31 0 -4 -18 0.22 1.48 0 -4 -18 1.43 2.24 0 -4 -18 0.25 2.05 0 -4 -18 -0.49 2.24 0 -4 -18 -0.17 2.26 0 -4 -18 1.04 1.68 0 -4 -19 191.55 9.70 0 -4 -19 160.66 9.23 0 -4 -19 176.65 9.36 0 -4 -19 183.96 9.28 0 -4 -19 158.66 8.69 0 -4 -19 160.60 9.04 0 -4 -19 153.58 9.11 0 -4 -19 150.78 8.82 0 -4 -20 18.31 3.18 0 -4 -20 27.01 3.27 0 -4 -20 20.45 3.04 0 -4 -20 17.94 2.11 0 -4 -20 25.03 2.82 0 -4 -20 24.13 3.17 0 -4 -20 15.39 2.35 0 -4 -20 12.99 2.84 0 -4 -21 40.05 3.96 0 -4 -21 42.41 4.04 0 -4 -21 45.45 3.99 0 -4 -21 38.89 3.02 0 -4 -21 48.13 4.29 0 -4 -21 36.74 3.25 0 -4 -21 34.44 3.68 0 -4 -22 33.00 4.43 0 -4 -22 42.56 4.26 0 -4 -22 32.69 4.04 0 -4 -22 33.96 2.87 0 -4 -22 39.55 3.94 0 -4 -22 28.48 3.84 0 -4 -22 31.90 3.19 0 -4 -22 32.13 3.72 0 -4 -23 80.96 6.27 0 -4 -23 76.05 6.06 0 -4 -23 92.18 6.18 0 -4 -23 82.59 5.12 0 -4 -23 78.37 6.57 0 -4 -23 104.94 6.71 0 -4 -23 68.67 5.75 0 -4 -23 88.74 5.52 0 -4 -24 16.72 3.83 0 -4 -24 9.11 3.63 0 -4 -24 7.02 3.79 0 -4 -24 10.35 2.34 0 -4 -24 15.44 3.83 0 -4 -24 7.05 3.71 0 -4 -24 4.14 3.33 0 -4 -24 11.35 2.83 0 -4 -25 102.62 7.42 0 -4 -25 96.77 7.48 0 -4 -25 97.29 6.25 0 -4 -25 124.81 7.58 0 4 25 121.52 7.72 0 -4 -25 119.89 7.90 0 -4 -25 86.77 6.95 0 -4 -25 114.98 6.73 0 -4 -26 3.25 3.78 0 4 26 7.46 3.19 0 -4 -26 1.28 3.95 0 -4 -26 4.79 4.02 0 -4 -26 6.61 2.36 0 -4 -26 5.41 3.91 0 -4 -26 1.25 3.07 0 -4 -26 0.41 3.46 0 -4 -27 114.29 9.16 0 -4 -27 126.76 8.02 0 -4 -27 163.05 9.41 0 4 27 168.76 9.71 0 -4 -27 169.34 10.03 0 -4 -27 170.53 8.63 0 -4 -27 109.73 8.62 0 -4 -28 21.55 4.57 0 -4 -28 13.93 5.78 0 -4 -28 32.27 4.91 0 -4 -28 21.89 2.85 0 -4 -28 27.77 4.60 0 4 28 24.82 3.79 0 -4 -28 29.85 3.80 0 -4 -28 16.27 3.81 0 -4 -29 14.64 4.41 0 -4 -29 18.03 4.80 0 -4 -29 21.05 3.81 0 -4 -30 47.65 5.82 0 -4 -30 53.10 4.76 0 -4 -31 1.48 4.12 0 -4 -31 -4.28 4.81 0 -4 -31 2.37 3.55 0 -4 -32 17.69 4.65 0 -4 -32 30.06 5.59 0 -4 -32 27.00 9.02 0 -4 -32 34.17 4.22 0 -4 -33 3.90 4.08 0 -4 -33 0.40 4.74 0 -4 -33 1.94 8.65 0 -4 -33 -1.13 3.54 0 -4 -34 5.68 3.45 0 4 34 6.94 2.69 0 -4 -34 3.44 4.03 0 -4 -34 6.33 4.75 0 -4 -34 0.71 8.42 0 -4 -34 0.08 5.59 0 -4 -35 4.60 3.44 0 -4 -35 4.40 4.78 0 4 35 6.26 2.78 0 4 35 6.68 4.63 0 -4 -35 9.34 8.41 0 -4 -35 3.83 5.54 0 -4 -36 6.98 3.27 0 -4 -36 5.91 3.51 0 -4 -36 6.07 4.63 0 4 36 7.16 2.61 0 4 36 5.27 4.35 0 -4 -36 7.98 8.04 0 -4 -36 5.37 5.15 0 -4 -37 7.65 3.05 0 -4 -37 1.20 4.31 0 4 37 2.61 2.49 0 -4 -37 0.41 7.46 0 4 37 5.95 4.06 0 -4 -37 -0.86 3.22 0 -4 -37 4.75 4.96 0 -4 -38 11.99 6.80 0 -4 -38 2.60 2.77 0 -4 -38 4.35 4.48 0 -4 -38 3.03 3.92 0 5 -36 6.64 2.31 0 5 -36 3.26 3.16 0 5 -36 -0.33 3.58 0 5 -36 4.28 3.26 0 5 -35 -0.23 2.46 0 5 -35 2.50 3.52 0 5 -35 -1.55 3.38 0 5 -35 4.21 3.92 0 5 -35 -0.67 3.52 0 5 -34 14.44 2.92 0 5 -34 12.79 3.89 0 5 -34 11.58 3.98 0 5 -34 13.87 4.51 0 5 -34 16.93 4.12 0 5 -33 12.11 3.92 0 5 -33 12.00 4.26 0 5 -33 12.00 4.00 0 5 -33 7.84 3.29 0 5 -33 14.80 3.07 0 5 -32 1.43 3.07 0 5 -32 0.70 3.96 0 5 -32 0.76 4.08 0 5 -32 2.38 3.88 0 -5 32 3.72 2.46 0 5 -32 1.44 2.86 0 5 -32 3.83 3.21 0 5 -31 -0.90 4.13 0 5 -31 3.94 3.25 0 5 -31 4.69 4.27 0 5 -31 5.52 3.99 0 -5 31 4.32 2.63 0 5 -31 3.46 3.01 0 5 -31 4.68 3.27 0 5 -30 2.38 3.30 0 5 -30 6.12 4.34 0 5 -30 3.11 4.21 0 5 -30 4.74 4.59 0 5 -30 4.27 3.14 0 -5 30 4.15 2.91 0 5 -30 -2.19 3.56 0 5 -29 2.08 3.05 0 -5 29 1.69 2.81 0 5 -29 3.64 4.51 0 5 -29 3.52 4.13 0 5 -29 -1.02 4.40 0 5 -29 2.01 3.29 0 5 -29 1.29 3.54 0 -5 28 8.20 3.11 0 5 -28 5.57 3.21 0 5 -28 6.96 4.63 0 5 -28 6.27 4.49 0 5 -28 5.30 4.20 0 5 -28 2.92 3.39 0 5 -28 4.94 3.80 0 5 -27 114.37 7.86 0 5 -27 106.51 7.24 0 5 -27 117.77 7.84 0 5 -27 111.16 8.08 0 -5 27 108.84 6.97 0 5 -27 102.94 7.47 0 -5 26 36.69 3.85 0 5 -26 30.57 4.41 0 5 -26 35.35 4.85 0 5 -26 37.84 4.84 0 5 -26 36.92 4.08 0 5 -26 40.11 5.17 0 5 -26 30.63 4.35 0 -5 25 131.78 7.45 0 5 -25 114.44 8.13 0 5 -25 117.53 7.93 0 5 -25 120.01 7.51 0 5 -25 105.39 7.66 0 5 -25 124.43 8.31 0 -5 24 43.36 3.85 0 5 -24 41.10 4.72 0 5 -24 41.55 3.99 0 5 -24 39.57 4.39 0 5 -24 36.92 4.20 0 5 -24 43.70 4.63 0 -5 23 76.14 5.20 0 5 -23 79.76 5.92 0 5 -23 70.42 5.53 0 5 -23 70.05 5.40 0 -5 22 26.59 3.12 0 5 -22 25.53 2.66 0 5 -22 27.49 3.62 0 5 -22 17.83 3.47 0 5 -22 20.98 3.29 0 5 -21 1.14 2.26 0 -5 21 2.29 2.53 0 5 -21 1.79 2.67 0 5 -21 1.37 1.83 0 5 -21 2.59 2.78 0 5 -21 0.17 2.53 0 5 -20 16.00 2.46 0 5 -20 14.60 3.00 0 5 -20 14.13 2.74 0 5 -20 15.20 2.13 0 5 -20 15.26 2.90 0 5 -20 14.87 2.68 0 5 -19 3.71 2.08 0 5 -19 5.16 2.58 0 5 -19 4.52 2.31 0 5 -19 5.17 1.75 0 5 -19 5.36 2.53 0 5 -19 5.10 2.31 0 5 -18 22.73 2.55 0 5 -18 26.33 3.14 0 5 -18 22.92 3.16 0 5 -18 23.78 2.82 0 5 -18 23.82 2.43 0 5 -18 20.38 2.90 0 5 -18 25.74 2.80 0 5 -17 1.22 1.93 0 5 -17 2.69 2.33 0 5 -17 2.10 2.46 0 5 -17 10.53 2.35 0 5 -17 3.93 1.80 0 5 -17 6.92 2.39 0 5 -17 2.58 2.15 0 5 -16 8.77 2.14 0 5 -16 8.11 2.62 0 5 -16 6.56 2.52 0 5 -16 20.15 2.59 0 5 -16 9.93 1.96 0 5 -16 18.70 2.62 0 5 -16 14.38 2.36 0 5 -15 663.76 36.99 0 5 -15 631.46 37.43 0 5 -15 607.59 37.55 0 5 -15 935.40 37.47 0 5 -15 679.79 37.02 0 5 -15 702.78 37.04 0 5 -15 899.52 37.36 0 5 -15 827.19 37.23 0 5 -14 1230.59 65.44 0 5 -14 1171.58 65.57 0 5 -14 1513.85 65.33 0 5 -14 1290.04 65.02 0 5 -14 1195.41 64.96 0 5 -14 1410.08 65.21 0 5 -13 2405.88 118.58 0 5 -13 2318.11 118.75 0 5 -12 3233.22 158.08 0 5 -12 3075.07 158.25 0 5 -11 1701.71 85.42 0 5 -10 1079.51 54.44 0 5 -9 34.56 3.22 0 5 -8 0.75 2.07 0 5 -7 262.73 13.81 0 -5 6 87.32 4.62 0 5 -6 91.87 5.31 0 -5 5 33.17 2.10 0 5 -4 13.03 1.84 0 -5 4 14.00 1.45 0 -5 3 154.37 7.99 0 5 -3 152.19 8.07 0 -5 2 231.22 12.12 0 5 -2 240.60 12.11 0 5 -1 13.66 1.55 0 5 -1 13.28 2.79 0 5 0 213.53 10.79 0 5 0 204.98 11.48 0 5 1 27.37 1.80 0 5 1 28.85 3.12 0 5 2 343.62 16.90 0 5 2 319.17 16.24 0 5 3 26.52 1.60 0 5 3 21.28 2.68 0 5 4 127.88 6.63 0 5 4 116.89 6.87 0 5 4 119.10 6.18 0 5 5 395.01 19.22 0 5 5 369.56 18.86 0 5 6 39.31 2.82 0 5 6 39.18 2.29 0 5 7 180.93 9.81 0 -5 -7 189.48 9.82 0 -5 -8 413.48 20.59 0 5 8 392.18 20.59 0 -5 -9 13.91 2.12 0 5 9 13.77 1.94 0 5 10 104.98 6.23 0 -5 -10 114.48 6.31 0 5 11 240.59 13.12 0 -5 -11 259.53 13.18 0 -5 -12 106.20 5.64 0 -5 -12 106.79 6.20 0 5 12 97.18 6.09 0 -5 -13 61.85 3.16 0 5 13 54.15 2.92 0 5 14 440.75 23.53 0 -5 -14 475.33 23.64 0 -5 -15 117.37 6.98 0 5 15 119.72 7.14 0 -5 -15 135.47 7.33 0 -5 -15 119.77 7.16 0 -5 -16 4.84 2.18 0 5 16 6.82 2.10 0 -5 -16 11.48 2.48 0 -5 -16 8.32 2.40 0 -5 -16 7.89 2.21 0 -5 -16 5.47 2.14 0 -5 -16 8.58 2.60 0 -5 -17 26.01 2.80 0 -5 -17 34.92 3.17 0 5 17 34.17 2.93 0 -5 -17 17.40 2.82 0 -5 -17 28.57 2.79 0 -5 -17 23.92 2.09 0 -5 -17 15.37 2.64 0 -5 -17 17.61 3.05 0 -5 -17 16.13 3.08 0 5 18 175.20 9.37 0 -5 -18 159.89 9.06 0 -5 -18 177.01 9.31 0 -5 -18 164.31 8.61 0 -5 -18 174.27 9.13 0 -5 -18 154.29 9.02 0 -5 -18 160.66 9.29 0 -5 -19 2.87 2.48 0 -5 -19 3.38 2.64 0 5 19 1.54 2.22 0 -5 -19 -2.38 2.73 0 -5 -19 -0.04 1.65 0 -5 -19 0.86 2.49 0 -5 -19 0.48 2.40 0 -5 -19 -0.08 2.98 0 -5 -20 122.05 6.97 0 5 20 112.97 6.77 0 -5 -20 109.46 6.71 0 -5 -20 94.82 6.41 0 -5 -20 96.67 5.78 0 -5 -20 101.92 6.45 0 -5 -20 95.81 6.34 0 -5 -20 91.95 6.72 0 5 21 12.13 2.88 0 -5 -21 9.05 3.05 0 -5 -21 5.58 3.14 0 -5 -21 6.54 1.95 0 -5 -21 6.11 2.96 0 -5 -21 4.08 2.82 0 -5 -21 6.82 2.85 0 5 22 5.74 2.94 0 -5 -22 -0.71 3.90 0 -5 -22 3.53 3.27 0 -5 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0 -5 -29 5.28 4.28 0 -5 -29 1.75 4.61 0 -5 -29 -1.26 8.27 0 -5 -29 3.02 3.52 0 -5 -30 0.04 4.17 0 -5 -30 0.88 4.82 0 -5 -30 2.27 8.53 0 -5 -30 2.69 3.59 0 -5 -31 28.11 5.17 0 -5 -31 44.11 5.94 0 -5 -31 45.69 9.62 0 -5 -31 49.32 4.77 0 5 32 2.70 2.66 0 -5 -32 -1.44 4.21 0 -5 -32 -0.70 4.97 0 -5 -32 0.06 8.78 0 -5 -32 0.38 3.61 0 5 33 36.29 3.70 0 -5 -33 18.04 4.90 0 -5 -33 37.89 5.74 0 -5 -33 33.13 9.38 0 5 33 30.90 5.31 0 -5 -33 44.02 4.42 0 5 34 1.31 2.61 0 -5 -34 3.49 4.09 0 -5 -34 -2.48 4.97 0 5 34 0.77 4.46 0 -5 -34 0.35 8.50 0 -5 -34 2.92 3.48 0 -5 -35 2.90 3.69 0 -5 -35 9.97 4.77 0 5 35 10.60 2.70 0 5 35 10.17 4.36 0 -5 -35 10.61 8.41 0 -5 -35 12.14 3.44 0 -5 -36 0.96 3.09 0 -5 -36 2.74 4.46 0 5 36 1.35 2.43 0 -5 -36 -5.34 7.93 0 -5 -36 1.62 5.25 0 -5 -36 2.77 3.39 0 -5 -37 10.87 4.31 0 5 37 5.95 2.23 0 -5 -37 7.72 7.36 0 -5 -37 3.45 4.85 0 -5 -37 5.12 3.13 0 -5 -38 -0.41 3.75 0 6 -36 8.73 3.07 0 6 -35 1.01 2.27 0 6 -35 2.74 3.25 0 6 -35 2.61 3.26 0 6 -35 1.82 3.60 0 6 -35 3.06 3.28 0 6 -34 22.65 2.98 0 6 -34 19.10 4.07 0 6 -34 17.06 4.01 0 6 -34 15.80 3.91 0 6 -34 21.67 4.51 0 6 -34 21.02 4.12 0 6 -33 3.88 3.97 0 6 -33 2.93 3.90 0 6 -33 4.72 3.81 0 6 -33 1.54 3.06 0 -6 33 -0.12 2.43 0 6 -33 -0.61 2.74 0 6 -32 42.80 4.44 0 6 -32 48.53 5.00 0 6 -32 51.01 5.09 0 6 -32 49.38 5.18 0 -6 32 60.90 4.00 0 6 -31 0.43 3.16 0 6 -31 -0.39 3.87 0 6 -31 1.33 4.00 0 6 -31 1.69 4.10 0 6 -31 2.67 2.87 0 -6 31 2.20 2.72 0 6 -31 -1.07 3.23 0 6 -30 1.92 3.00 0 -6 30 1.18 2.88 0 6 -30 3.15 4.08 0 6 -30 0.47 4.18 0 6 -30 0.87 4.43 0 6 -30 0.55 3.28 0 6 -30 1.62 3.34 0 6 -29 2.61 3.23 0 -6 29 0.50 3.25 0 6 -29 -1.27 4.59 0 6 -29 2.53 4.75 0 6 -29 1.11 4.34 0 6 -29 2.07 3.58 0 6 -29 0.43 3.75 0 6 -28 74.06 6.73 0 6 -28 74.78 6.01 0 6 -28 71.52 6.89 0 6 -28 74.55 6.65 0 -6 28 85.25 5.73 0 6 -28 68.59 6.19 0 -6 27 -3.10 3.55 0 6 -27 0.90 3.98 0 6 -27 1.08 4.65 0 6 -27 -2.96 4.63 0 6 -27 -0.24 4.82 0 6 -27 0.40 3.63 0 -6 26 21.28 3.64 0 6 -26 18.86 4.78 0 6 -26 16.96 4.60 0 6 -26 17.69 3.70 0 6 -26 16.09 4.01 0 6 -26 23.14 4.15 0 -6 25 46.30 4.45 0 6 -25 54.57 4.61 0 6 -25 48.73 5.42 0 6 -25 53.63 5.23 0 6 -25 45.10 4.79 0 6 -25 41.50 4.95 0 -6 24 35.92 3.95 0 6 -24 38.09 4.35 0 6 -24 26.12 4.36 0 6 -24 30.12 4.08 0 -6 23 30.18 3.52 0 6 -23 26.64 3.02 0 6 -23 28.02 3.95 0 6 -23 30.46 3.97 0 6 -23 28.34 3.74 0 -6 22 11.47 3.07 0 6 -22 16.79 2.52 0 6 -22 15.63 3.37 0 6 -22 21.58 3.55 0 6 -22 16.90 3.30 0 -6 21 10.57 2.18 0 -6 21 9.82 2.83 0 6 -21 12.27 2.49 0 6 -21 9.19 2.99 0 6 -21 8.48 2.41 0 6 -21 9.36 2.19 0 6 -21 7.63 3.01 0 6 -21 8.93 2.81 0 -6 20 47.49 3.56 0 6 -20 52.90 3.74 0 6 -20 52.85 4.44 0 6 -20 45.20 4.14 0 6 -20 49.89 3.72 0 6 -20 47.76 3.59 0 6 -20 50.01 4.18 0 6 -20 48.80 4.02 0 6 -19 2.93 2.15 0 6 -19 1.50 2.52 0 6 -19 0.60 2.48 0 6 -19 5.12 2.47 0 6 -19 3.46 2.05 0 6 -19 4.46 2.61 0 6 -19 3.47 2.41 0 6 -18 2.20 2.10 0 6 -18 0.20 2.47 0 6 -18 2.35 2.48 0 6 -18 2.25 2.32 0 6 -18 0.45 1.91 0 6 -18 2.40 2.54 0 6 -18 1.11 2.30 0 6 -17 29.70 2.93 0 6 -17 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2.75 0 11 -29 11.91 2.60 0 11 -29 6.50 3.23 0 11 -29 7.88 3.04 0 11 -29 8.02 3.25 0 11 -29 9.24 2.77 0 11 -28 62.64 5.15 0 11 -28 71.59 5.65 0 11 -28 65.46 5.56 0 11 -28 57.97 5.35 0 11 -28 75.05 5.22 0 -11 28 92.01 5.33 0 11 -28 80.40 5.09 0 -11 27 23.59 3.47 0 11 -27 10.49 3.75 0 11 -27 14.66 3.67 0 11 -27 16.77 3.28 0 11 -27 12.26 3.37 0 11 -27 19.26 3.13 0 -11 26 57.85 4.55 0 -11 26 45.07 3.88 0 11 -26 39.41 4.71 0 11 -26 31.55 4.57 0 11 -26 41.74 4.42 0 11 -26 47.91 4.34 0 11 -26 49.43 4.15 0 -11 25 64.72 5.06 0 -11 25 49.78 4.33 0 11 -25 42.08 5.07 0 11 -25 52.88 5.26 0 11 -25 49.93 4.83 0 11 -25 54.32 4.32 0 11 -25 59.55 4.63 0 -11 24 5.50 3.09 0 -11 24 11.10 3.93 0 11 -24 6.20 4.05 0 11 -24 6.24 3.91 0 11 -24 3.80 3.48 0 11 -24 9.20 2.93 0 11 -24 9.70 3.40 0 -11 23 155.36 9.20 0 -11 23 134.86 8.62 0 11 -23 158.52 8.81 0 11 -23 138.89 9.22 0 11 -23 143.13 8.96 0 -11 22 74.02 5.71 0 -11 22 84.21 6.39 0 11 -22 72.09 6.39 0 11 -22 87.89 5.90 0 11 -22 79.16 6.43 0 11 -22 76.19 6.07 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8 -1.25 2.17 0 11 -8 1.82 3.26 0 11 -8 2.33 3.00 0 11 -8 2.28 3.24 0 11 -7 194.83 10.64 0 11 -7 168.68 11.25 0 -11 7 203.01 10.60 0 11 -7 198.69 10.67 0 11 -7 207.61 10.87 0 11 -7 197.99 11.15 0 11 -7 188.49 11.02 0 11 -6 29.29 3.09 0 11 -6 30.19 4.37 0 -11 6 40.69 4.34 0 -11 6 36.97 3.24 0 11 -6 37.59 3.52 0 11 -6 38.93 3.84 0 11 -6 36.67 4.32 0 11 -6 39.09 4.29 0 -11 5 48.47 4.46 0 -11 5 38.16 3.23 0 11 -5 39.75 3.36 0 11 -5 41.57 3.75 0 11 -5 35.56 4.00 0 11 -5 40.51 4.20 0 -11 4 282.49 14.22 0 -11 4 266.46 13.37 0 11 -4 247.43 13.35 0 11 -4 258.31 13.51 0 11 -4 237.99 13.74 0 11 -4 223.44 13.71 0 -11 3 17.30 4.09 0 -11 3 15.46 3.86 0 11 -3 14.80 2.63 0 -11 3 9.99 2.54 0 11 -3 18.69 3.03 0 11 -3 14.64 3.33 0 11 -3 15.86 3.47 0 11 -2 314.08 16.22 0 -11 2 344.73 16.98 0 -11 2 328.62 16.92 0 11 -2 284.17 16.08 0 -11 1 66.05 4.21 0 -11 1 49.49 4.89 0 -11 1 47.63 5.01 0 -11 1 48.77 5.09 0 11 -1 51.87 3.89 0 -11 0 139.05 8.23 0 -11 0 133.76 8.28 0 -11 0 127.56 8.24 0 -11 0 115.17 7.57 0 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131.73 7.20 0 12 -20 77.38 7.27 0 12 -20 121.45 7.09 0 12 -20 85.62 7.23 0 12 -20 109.46 7.22 0 -12 19 256.88 12.13 0 -12 19 222.56 11.74 0 12 -19 170.93 11.83 0 12 -19 215.12 11.61 0 12 -19 174.26 11.72 0 12 -19 207.66 11.78 0 -12 18 18.61 3.69 0 -12 18 25.20 4.26 0 12 -18 10.14 3.68 0 12 -18 8.16 3.67 0 12 -18 17.21 3.28 0 12 -18 11.32 3.64 0 12 -18 15.21 3.61 0 -12 17 3.35 3.52 0 -12 17 2.03 3.89 0 12 -17 -1.15 2.52 0 12 -17 0.54 3.23 0 12 -17 -0.75 3.37 0 12 -17 4.36 3.51 0 12 -17 -1.23 2.88 0 12 -17 0.39 2.62 0 12 -17 2.84 3.34 0 12 -17 2.65 3.32 0 -12 16 43.06 4.42 0 12 -16 38.27 3.40 0 -12 16 41.24 4.75 0 12 -16 29.59 4.53 0 12 -16 26.46 4.24 0 12 -16 25.12 4.48 0 12 -16 30.97 3.61 0 12 -16 37.33 3.84 0 12 -16 27.77 4.21 0 12 -16 35.02 4.23 0 12 -15 350.30 18.21 0 12 -15 291.77 19.54 0 12 -15 358.82 18.94 0 12 -15 342.81 19.09 0 12 -15 337.97 18.37 0 12 -15 365.91 18.53 0 12 -15 356.08 18.76 0 12 -15 367.03 18.73 0 12 -14 107.34 6.31 0 12 -14 114.77 8.10 0 12 -14 63.75 7.32 0 12 -14 115.89 6.77 0 12 -14 109.53 6.56 0 12 -14 77.70 6.97 0 12 -14 102.03 7.03 0 12 -13 762.01 40.94 0 12 -13 767.52 41.51 0 12 -13 699.36 40.72 0 12 -13 833.19 40.29 0 12 -13 813.00 40.19 0 12 -13 766.54 40.42 0 12 -13 842.32 40.48 0 12 -12 76.28 6.06 0 12 -12 76.51 5.32 0 12 -12 77.60 5.18 0 12 -12 58.68 5.60 0 12 -12 77.38 5.83 0 12 -11 348.51 18.78 0 12 -11 326.17 18.17 0 12 -11 358.98 18.30 0 12 -11 374.22 18.09 0 12 -11 351.67 17.96 0 12 -10 46.14 4.80 0 12 -10 53.34 4.57 0 12 -10 53.13 4.81 0 12 -10 51.01 4.23 0 -12 10 53.11 3.94 0 12 -9 4.82 3.02 0 12 -9 7.19 3.05 0 12 -9 6.15 3.44 0 12 -9 5.39 2.54 0 -12 9 4.83 2.28 0 12 -8 69.19 5.10 0 12 -8 61.26 4.47 0 -12 8 59.86 4.30 0 12 -7 62.57 5.10 0 -12 7 56.88 4.19 0 12 -7 64.78 4.36 0 12 -7 51.75 4.52 0 12 -7 60.89 5.10 0 12 -7 58.06 4.91 0 12 -6 41.29 4.96 0 -12 6 80.94 5.59 0 -12 6 62.81 4.40 0 12 -6 60.49 4.45 0 12 -6 77.50 4.82 0 12 -6 60.76 5.03 0 12 -6 67.79 5.29 0 -12 5 26.32 4.37 0 12 -5 45.51 3.52 0 -12 5 30.54 3.31 0 12 -5 48.35 3.85 0 12 -5 34.73 4.21 0 12 -5 48.34 4.45 0 -12 4 4.44 3.41 0 -12 4 2.95 2.25 0 12 -4 7.87 2.37 0 12 -4 6.51 2.70 0 12 -4 4.31 3.24 0 12 -4 7.07 3.40 0 -12 3 4.17 3.60 0 -12 3 2.92 2.37 0 12 -3 21.62 2.64 0 12 -3 22.18 3.01 0 12 -3 13.75 3.66 0 12 -3 10.37 3.37 0 -12 2 170.33 9.40 0 -12 2 157.91 9.36 0 -12 2 155.06 8.37 0 12 -2 143.42 8.23 0 12 -2 138.61 8.82 0 12 -2 131.10 8.68 0 -12 1 3.18 3.85 0 -12 1 5.02 3.80 0 -12 1 3.95 2.45 0 12 -1 10.36 2.42 0 -12 0 189.90 10.29 0 -12 0 170.50 10.77 0 -12 0 188.16 10.91 0 -12 0 170.83 10.85 0 12 0 184.36 9.91 0 -12 -1 14.94 4.12 0 -12 -1 8.06 4.02 0 -12 -1 10.54 3.75 0 -12 -1 16.06 2.90 0 -12 -2 5.22 3.71 0 -12 -2 8.20 3.81 0 -12 -2 6.70 2.68 0 -12 -2 11.35 4.78 0 -12 -3 2.88 3.64 0 -12 -3 3.21 3.68 0 -12 -3 5.06 3.98 0 12 3 7.25 4.32 0 -12 -3 0.19 2.54 0 -12 -3 2.79 2.59 0 -12 -3 6.11 4.55 0 -12 -4 65.34 5.50 0 -12 -4 53.92 5.49 0 -12 -4 65.86 5.62 0 12 4 58.28 3.99 0 12 4 51.47 6.04 0 -12 -4 65.82 4.95 0 -12 -4 62.55 4.55 0 -12 -4 65.05 6.10 0 -12 -5 3.80 3.88 0 -12 -5 2.81 3.82 0 -12 -5 2.73 3.89 0 12 5 3.98 1.87 0 12 5 3.13 4.29 0 -12 -5 0.62 2.90 0 -12 -5 3.27 2.56 0 -12 -5 6.99 4.52 0 -12 -6 14.25 4.19 0 -12 -6 24.41 4.34 0 -12 -6 22.23 3.52 0 12 6 17.43 2.39 0 12 6 21.06 4.89 0 -12 -6 21.66 4.88 0 -12 -7 37.06 5.36 0 -12 -7 37.79 4.81 0 -12 -7 54.54 5.29 0 12 7 52.11 6.12 0 -12 -7 50.62 4.98 0 12 7 52.38 3.68 0 -12 -7 50.73 5.84 0 -12 -8 9.48 4.81 0 -12 -8 3.83 4.02 0 -12 -8 12.69 4.43 0 12 8 6.96 2.60 0 12 8 1.05 5.15 0 -12 -8 2.68 3.77 0 -12 -8 13.15 5.26 0 -12 -9 103.91 8.61 0 -12 -9 106.73 8.01 0 -12 -9 113.42 8.02 0 12 9 110.33 6.76 0 -12 -9 140.31 8.46 0 12 9 101.90 8.97 0 -12 -9 112.11 8.59 0 -12 -10 48.73 5.98 0 -12 -10 48.18 6.77 0 -12 -10 70.21 6.17 0 12 10 54.69 6.98 0 -12 -10 82.25 6.53 0 12 10 63.93 4.63 0 -12 -10 64.48 6.99 0 -12 -10 61.25 4.68 0 -12 -11 273.34 15.24 0 -12 -11 250.23 14.45 0 -12 -11 260.71 14.13 0 12 11 219.15 13.05 0 12 11 197.71 14.88 0 -12 -11 234.32 13.22 0 -12 -11 251.17 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4.41 0 13 -23 55.42 4.29 0 -13 22 18.70 3.47 0 13 -22 16.00 3.36 0 13 -22 17.16 3.98 0 13 -22 16.92 3.58 0 -13 21 202.88 9.01 0 -13 21 172.02 8.61 0 13 -21 88.97 8.48 0 13 -21 156.06 8.44 0 13 -21 99.44 8.49 0 13 -21 132.91 8.51 0 -13 20 83.57 6.20 0 -13 20 78.57 5.93 0 13 -20 71.79 6.17 0 13 -20 82.93 5.78 0 13 -20 72.43 6.12 0 13 -20 83.30 5.92 0 -13 19 25.32 4.30 0 -13 19 17.79 3.84 0 13 -19 7.41 3.94 0 13 -19 17.40 3.53 0 13 -19 10.42 3.93 0 13 -19 13.10 3.70 0 -13 18 142.28 7.79 0 -13 18 127.06 7.53 0 13 -18 90.13 7.52 0 13 -18 97.99 7.55 0 13 -18 126.23 7.24 0 13 -18 96.22 7.34 0 13 -18 119.68 7.41 0 -13 17 -0.22 3.50 0 -13 17 -1.37 3.87 0 13 -17 2.74 3.40 0 13 -17 0.07 3.48 0 13 -17 1.39 2.66 0 13 -17 0.16 2.94 0 13 -17 0.84 3.34 0 13 -17 1.62 3.35 0 -13 16 4.29 3.55 0 -13 16 4.33 3.78 0 13 -16 -1.00 3.48 0 13 -16 1.83 3.30 0 13 -16 4.17 2.89 0 13 -16 2.97 2.62 0 13 -16 0.58 3.25 0 13 -16 2.74 3.37 0 -13 15 98.35 6.04 0 -13 15 88.54 5.87 0 13 -15 69.58 6.35 0 13 -15 58.01 5.57 0 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29.46 4.01 0 14 -14 36.32 4.30 0 -14 13 14.77 3.87 0 -14 13 14.73 3.91 0 14 -13 6.92 4.00 0 14 -13 12.43 3.12 0 14 -13 13.02 2.83 0 14 -13 5.69 3.32 0 14 -13 11.38 3.73 0 -14 12 157.36 8.32 0 14 -12 109.71 8.52 0 14 -12 134.57 7.79 0 14 -12 124.68 7.59 0 14 -12 111.87 7.89 0 14 -12 134.91 8.20 0 -14 11 32.79 4.31 0 14 -11 23.05 4.69 0 14 -11 25.90 3.82 0 14 -11 36.09 4.38 0 14 -11 29.16 3.45 0 14 -11 35.61 3.73 0 -14 10 50.52 4.69 0 14 -10 37.78 4.20 0 14 -10 42.01 4.73 0 14 -10 37.13 3.72 0 14 -10 43.03 3.97 0 -14 9 70.76 5.46 0 14 -9 61.15 5.09 0 14 -9 70.67 5.59 0 -14 9 64.49 4.71 0 14 -9 57.60 4.65 0 14 -9 65.98 4.90 0 -14 8 19.73 3.83 0 14 -8 7.91 3.40 0 14 -8 13.07 4.05 0 14 -8 14.15 4.45 0 -14 8 15.90 2.93 0 14 -8 19.85 3.24 0 14 -7 30.34 3.63 0 -14 7 35.35 3.51 0 14 -7 34.18 4.54 0 14 -7 35.40 4.86 0 14 -7 23.68 4.04 0 -14 6 13.35 3.01 0 14 -6 13.41 3.28 0 14 -6 15.50 3.89 0 14 -6 9.69 4.63 0 14 -6 9.04 4.13 0 -14 5 48.86 5.29 0 14 -5 41.16 4.12 0 -14 5 40.67 3.99 0 14 -5 29.48 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3.70 2 4 -16 54.44 3.63 2 4 -16 54.16 4.19 2 4 -16 55.20 4.67 2 4 -16 68.89 4.20 2 4 -16 69.86 4.11 2 4 -15 281.85 14.34 2 4 -15 277.08 14.34 2 4 -15 286.42 15.08 2 4 -15 282.42 14.78 2 4 -15 320.37 14.68 2 4 -15 294.81 14.55 2 4 -14 622.85 31.57 2 4 -14 652.61 31.59 -2 -4 14 538.19 31.65 2 4 -14 679.36 31.75 2 4 -14 639.24 31.94 2 4 -14 629.04 32.22 2 4 -13 1754.83 82.97 2 4 -13 1826.15 82.69 2 4 -12 2225.93 105.09 2 4 -12 2197.50 105.38 -2 -4 12 1978.59 104.83 -2 -4 11 1581.21 82.83 2 4 -11 1717.41 83.30 2 4 -11 1719.17 83.00 2 4 -10 295.65 15.37 2 4 -10 297.02 15.70 2 4 -9 343.99 18.16 2 4 -9 350.44 17.85 2 4 -8 11.46 2.25 2 4 -8 11.71 1.77 2 4 -7 30.24 2.27 2 4 -7 25.17 2.68 2 4 -6 71.86 4.13 2 4 -5 5.06 1.41 -2 -4 4 2.22 1.50 2 4 -4 2.57 1.32 -2 -4 3 624.54 32.82 2 4 -3 679.91 32.79 -2 -4 2 541.25 27.26 -2 -4 1 12.30 1.88 2 4 -1 18.68 2.50 -2 -4 0 2615.62 135.00 2 4 0 2893.87 135.33 2 4 1 23.35 2.65 -2 -4 -1 19.76 2.15 2 4 2 477.81 23.66 -2 -4 -2 453.23 23.44 2 4 3 115.95 6.62 -2 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3.12 4.31 4 16 -11 5.57 2.84 4 16 -11 3.68 2.90 -4 -16 11 4.13 2.79 -4 -16 11 5.76 3.96 4 16 -11 5.43 4.07 4 16 -10 110.29 8.75 -4 -16 10 104.99 8.67 4 16 -10 132.64 7.73 4 16 -10 112.06 7.53 -4 -16 10 148.17 7.68 4 16 -10 131.06 8.34 -4 -16 10 137.24 8.31 4 16 -9 2.00 4.84 -4 -16 9 4.27 4.69 4 16 -9 0.25 2.99 -4 -16 9 -2.04 2.73 -4 -16 9 -3.81 4.10 -4 -16 9 -2.32 4.35 4 16 -9 7.63 4.28 -4 -16 8 76.41 7.14 4 16 -8 74.66 7.13 4 16 -8 66.20 5.39 -4 -16 8 82.22 6.16 4 16 -8 84.98 6.54 -4 -16 8 84.86 6.61 4 16 -7 123.15 9.02 -4 -16 7 131.65 9.10 4 16 -7 110.10 7.24 -4 -16 7 113.10 7.97 4 16 -7 131.94 8.34 -4 -16 7 123.72 8.42 -4 -16 6 28.25 4.62 -4 -16 6 33.82 5.50 4 16 -6 40.66 5.25 -4 -16 6 31.25 4.81 4 16 -6 40.27 5.98 -4 -16 6 39.59 6.08 -4 -16 5 250.98 12.57 -4 -16 5 256.32 12.97 4 16 -5 224.41 12.73 -4 -16 5 197.93 12.59 4 16 -5 176.12 13.11 -4 -16 5 196.98 13.38 -4 -16 4 2.83 3.68 4 16 -4 6.23 4.35 -4 -16 4 0.32 4.13 4 16 -4 4.16 4.86 -4 -16 4 6.83 5.19 -4 -16 3 4.35 3.15 4 16 -3 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6.23 3.61 -4 -16 -5 5.86 4.69 4 16 5 12.37 4.88 4 16 5 18.24 4.94 -4 -16 -5 12.21 5.80 -4 -16 -6 63.55 7.82 -4 -16 -6 73.37 5.39 -4 -16 -6 66.27 6.84 4 16 6 63.61 6.18 -4 -16 -6 70.91 7.04 4 16 6 50.46 6.14 -4 -16 -7 42.45 7.04 -4 -16 -7 42.59 7.29 -4 -16 -7 32.53 4.19 -4 -16 -7 19.12 5.21 -4 -16 -7 15.68 4.45 4 16 7 35.79 5.29 -4 -16 -7 32.18 6.12 -4 -16 -7 38.85 4.86 -4 -16 -8 2.99 6.70 -4 -16 -8 -2.33 6.86 -4 -16 -8 0.22 3.59 -4 -16 -8 5.01 4.46 -4 -16 -8 -3.34 4.22 -4 -16 -8 2.92 4.26 4 16 8 10.67 4.90 -4 -16 -8 5.83 5.70 -4 -16 -9 177.96 12.60 -4 -16 -9 174.01 12.72 -4 -16 -9 191.22 10.28 -4 -16 -9 162.30 11.67 -4 -16 -9 159.50 11.28 -4 -16 -9 189.48 11.45 4 16 9 144.91 10.59 -4 -16 -9 201.57 10.48 -4 -16 -10 -8.11 7.71 -4 -16 -10 -5.72 4.00 -4 -16 -10 0.17 4.27 4 16 10 2.72 4.93 -4 -16 -10 -9.03 6.21 -4 -16 -11 120.23 10.98 -4 -16 -11 137.65 8.48 -4 -16 -11 146.39 9.87 -4 -16 -11 142.75 8.59 -4 -16 -12 16.75 3.72 -4 -16 -12 17.88 8.34 -4 -16 -12 14.07 5.94 4 16 12 20.28 4.98 -4 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3.95 4.84 5 -15 -11 2.93 5.18 5 -15 -11 6.80 4.77 -5 15 10 4.67 3.92 5 -15 -10 -1.25 5.16 5 -15 -10 2.01 4.92 5 -15 -10 0.46 4.88 -5 15 9 9.57 4.18 5 -15 -9 14.83 5.40 5 -15 -9 20.28 5.28 -5 15 8 7.48 4.32 5 -15 -8 0.83 5.29 5 -15 -8 -0.53 5.35 -5 15 7 52.92 5.78 5 -15 -7 71.25 7.13 5 -15 -7 51.44 6.75 -5 15 6 7.94 4.69 5 -15 -6 1.31 5.41 5 -15 -6 1.26 5.63 -5 15 5 73.24 6.50 5 -15 -5 72.59 7.45 -5 15 5 78.91 6.18 -5 15 4 5.62 4.59 5 -15 -4 -0.91 5.38 -5 15 4 13.35 4.10 -5 15 3 15.44 4.59 5 -15 -3 17.13 5.24 -5 15 3 15.63 4.01 -5 15 2 18.49 3.96 -5 15 2 10.38 4.36 -5 15 1 35.57 4.34 -5 15 1 28.23 5.39 -5 15 1 28.99 4.82 -5 15 0 42.55 4.40 -5 15 0 35.99 4.83 -5 15 -1 36.56 4.18 -5 15 -1 30.08 5.07 -5 15 -1 29.15 4.60 -5 15 -2 14.59 3.60 5 -15 2 3.64 3.02 -5 15 -2 13.57 4.60 -5 15 -2 10.23 4.05 -5 15 -3 23.06 3.69 5 -15 3 16.44 3.19 -5 15 -3 18.43 4.41 -5 15 -3 18.01 4.09 -5 15 -4 17.56 3.56 5 -15 4 10.08 2.97 -5 15 -4 13.43 4.34 -5 15 -4 16.98 3.99 -5 15 -5 11.35 3.41 5 -15 5 8.38 2.81 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24.44 2.98 -5 15 -18 13.51 3.42 5 -15 18 30.79 3.53 5 -15 18 30.09 3.39 -5 15 -19 13.77 3.30 -5 15 -19 15.46 2.26 -5 15 -19 18.10 2.77 -5 15 -19 13.31 3.24 5 -15 19 24.69 3.15 5 -15 19 22.13 3.26 -5 15 -20 43.33 4.76 -5 15 -20 60.39 4.07 -5 15 -20 67.36 4.46 -5 15 -20 48.10 4.74 5 -15 20 96.81 4.84 5 -15 20 81.37 4.68 -5 15 -21 2.29 2.68 -5 15 -21 4.24 2.12 -5 15 -21 3.38 2.64 5 -15 21 2.61 2.29 5 -15 21 6.09 2.49 -5 15 -22 9.76 2.64 -5 15 -22 12.62 2.15 -5 15 -22 10.18 2.62 5 -15 22 13.18 2.30 -5 14 24 5.05 2.03 5 -14 -24 3.98 4.19 -5 14 23 1.33 2.02 5 -14 -23 0.88 4.37 5 -14 -23 6.81 4.19 5 -14 -23 2.13 3.56 -5 14 22 5.01 2.32 5 -14 -22 0.85 3.89 5 -14 -22 7.46 4.73 -5 14 21 -0.72 2.38 5 -14 -21 -0.12 4.87 5 -14 -21 0.49 4.13 -5 14 20 7.43 2.66 5 -14 -20 3.76 5.19 5 -14 -20 7.33 4.39 5 -14 -19 3.83 5.31 -5 14 19 7.13 2.71 -5 14 19 -1.55 3.65 5 -14 -18 1.27 5.44 -5 14 18 9.34 2.75 -5 14 18 3.78 3.77 5 -14 -17 3.47 5.61 -5 14 17 8.86 2.81 -5 14 17 1.85 3.83 5 -14 -16 -4.16 5.56 -5 14 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55.25 6.50 -5 14 2 6.17 4.61 5 -14 -2 1.12 4.75 -5 14 2 11.87 4.04 -5 14 1 2.53 4.27 5 -14 -1 0.53 4.62 -5 14 0 28.51 4.95 -5 14 0 46.61 4.59 -5 14 -1 33.61 4.74 -5 14 -1 42.25 4.30 -5 14 -2 20.53 4.28 -5 14 -2 14.17 4.57 -5 14 -2 28.59 3.81 -5 14 -3 5.05 3.82 -5 14 -3 1.18 4.12 -5 14 -4 -1.27 3.61 -5 14 -4 -1.81 3.91 5 -14 4 0.31 2.61 -5 14 -5 -4.40 3.67 -5 14 -5 -0.03 3.87 5 -14 5 -0.90 2.55 -5 14 -6 3.97 3.71 -5 14 -6 1.11 3.85 5 -14 6 1.51 2.50 -5 14 -7 8.83 3.93 -5 14 -7 10.74 4.05 5 -14 7 13.45 2.76 -5 14 -8 5.01 3.90 -5 14 -8 2.50 3.90 5 -14 8 3.34 2.52 -5 14 -9 53.81 4.27 -5 14 -9 63.41 5.54 -5 14 -9 62.81 5.67 5 -14 9 67.10 4.52 -5 14 -10 10.35 2.55 -5 14 -10 19.81 4.28 -5 14 -10 17.71 4.20 5 -14 10 19.94 2.80 -5 14 -11 62.66 4.90 -5 14 -11 47.21 4.03 -5 14 -11 60.62 5.29 -5 14 -12 3.24 3.28 -5 14 -12 3.72 3.78 -5 14 -12 0.02 2.20 -5 14 -13 46.01 4.78 -5 14 -13 39.78 3.54 -5 14 -14 9.57 3.83 -5 14 -14 6.54 3.25 -5 14 -14 8.73 3.10 -5 14 -14 9.35 3.28 -5 14 -15 24.57 3.28 -5 14 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2.76 -5 14 -22 16.56 2.20 -5 14 -23 7.68 2.89 5 -14 23 11.64 2.43 5 -14 23 14.56 2.81 -5 14 -23 11.45 2.30 -5 14 -24 5.18 2.60 5 -14 24 6.01 2.37 5 -14 24 5.72 2.14 -5 14 -24 6.65 2.01 5 -14 25 27.69 2.62 -5 14 -25 13.17 2.72 -5 13 26 3.84 1.99 -5 13 25 0.09 2.00 5 -13 -25 0.41 4.58 5 -13 -25 -1.30 3.61 -5 13 24 1.62 2.14 5 -13 -24 -4.17 4.85 5 -13 -24 -5.34 3.96 5 -13 -23 0.30 5.02 5 -13 -23 -2.40 4.05 -5 13 23 1.21 2.26 -5 13 23 0.54 3.33 5 -13 -22 -0.92 5.16 5 -13 -22 -2.90 4.32 -5 13 22 1.13 2.37 -5 13 22 -2.42 3.50 5 -13 -21 5.33 5.52 5 -13 -21 4.41 4.51 -5 13 21 -1.66 2.51 -5 13 21 1.59 3.71 5 -13 -20 7.35 5.79 -5 13 20 11.70 2.85 -5 13 20 5.89 4.04 5 -13 -19 2.44 5.83 -5 13 19 2.76 2.72 -5 13 19 3.64 4.02 5 -13 -18 30.52 6.69 -5 13 18 37.16 3.70 -5 13 18 23.22 4.82 5 -13 -17 3.20 5.96 -5 13 17 4.43 2.92 -5 13 17 -0.72 4.30 5 -13 -16 29.88 6.80 5 -13 -16 24.04 6.01 -5 13 16 24.45 5.12 5 -13 -15 -2.49 5.32 5 -13 -15 -7.50 6.12 -5 13 15 0.32 2.98 -5 13 15 0.43 4.40 5 -13 -14 26.72 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24.95 4.04 5 7 -21 30.76 4.06 -5 -7 20 18.58 3.49 5 7 -20 10.26 8.35 -5 -7 20 19.32 2.57 5 7 -20 20.12 3.15 5 7 -20 16.81 4.05 5 7 -20 24.95 4.11 5 7 -20 19.70 4.07 5 7 -20 24.91 3.87 5 7 -20 25.58 3.72 -5 -7 19 7.39 3.16 -5 -7 19 7.59 2.21 5 7 -19 6.03 2.68 5 7 -19 10.15 3.78 5 7 -19 4.07 3.58 5 7 -19 3.83 3.28 5 7 -19 7.45 3.27 -5 -7 18 159.99 9.21 5 7 -18 163.29 8.91 5 7 -18 172.48 9.98 5 7 -18 147.17 9.39 5 7 -18 161.09 9.24 -5 -7 17 100.95 6.51 5 7 -17 105.03 6.07 5 7 -17 105.75 6.15 5 7 -17 105.70 7.40 5 7 -17 82.99 6.60 5 7 -17 95.82 6.48 -5 -7 16 14.12 3.04 5 7 -16 17.15 2.36 5 7 -16 16.43 2.53 5 7 -16 14.12 3.28 5 7 -16 17.86 3.07 -5 -7 15 10.77 2.90 5 7 -15 12.23 2.15 5 7 -15 15.86 2.41 5 7 -15 14.82 3.21 5 7 -15 12.08 2.89 -5 -7 14 167.21 10.54 -5 -7 14 167.43 10.37 5 7 -14 202.12 10.34 5 7 -14 201.37 10.36 5 7 -14 205.35 10.76 5 7 -14 204.14 10.63 -5 -7 13 31.10 3.15 5 7 -13 37.70 3.91 5 7 -13 33.13 2.70 5 7 -13 30.34 2.79 5 7 -13 20.84 3.35 5 7 -13 26.63 3.19 -5 -7 12 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33.95 3.08 -7 -11 9 38.99 3.80 -7 -11 9 36.24 3.70 7 11 -9 37.21 3.81 -7 -11 9 32.62 3.83 -7 -11 8 17.97 3.85 7 11 -8 22.06 3.71 -7 -11 8 12.66 4.72 7 11 -8 14.23 2.38 -7 -11 8 16.14 3.06 -7 -11 8 18.60 3.45 7 11 -8 14.45 3.24 -7 -11 8 12.32 3.31 -7 -11 7 4.78 3.33 7 11 -7 6.87 3.10 -7 -11 7 8.54 4.44 7 11 -7 6.01 1.92 -7 -11 7 5.25 2.62 -7 -11 7 6.53 3.37 -7 -11 7 4.30 2.88 7 11 -7 6.22 2.89 -7 -11 7 2.77 3.10 -7 -11 6 120.64 7.90 7 11 -6 123.91 7.82 -7 -11 6 99.42 8.03 -7 -11 6 106.78 6.85 -7 -11 6 122.04 7.26 -7 -11 6 109.68 6.77 7 11 -6 110.43 7.01 -7 -11 6 108.82 7.04 -7 -11 5 39.08 4.87 7 11 -5 50.50 4.57 -7 -11 5 42.34 5.58 -7 -11 5 44.07 4.04 -7 -11 5 48.53 4.80 -7 -11 5 45.35 3.73 7 11 -5 44.38 4.09 -7 -11 5 43.47 4.23 -7 -11 4 208.40 11.93 7 11 -4 217.24 11.75 7 11 -4 195.26 11.29 -7 -11 4 175.91 11.83 -7 -11 4 199.96 10.85 -7 -11 4 205.14 11.31 -7 -11 4 193.14 10.66 7 11 -4 188.81 10.90 -7 -11 4 192.47 10.95 -7 -11 4 193.15 11.15 -7 -11 3 13.21 3.84 7 11 -3 16.83 3.37 7 11 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2.97 -8 -6 1 0.11 1.67 -8 -6 1 -0.67 2.20 -8 -6 0 77.69 6.34 -8 -6 0 73.50 6.07 -8 -6 0 105.74 6.45 -8 -6 0 95.26 5.81 -8 -6 0 123.47 6.08 -8 -6 -1 8.71 2.68 -8 -6 -1 8.36 2.08 -8 -6 -1 6.71 3.34 -8 -6 -1 9.21 2.93 -8 -6 -1 10.33 4.01 -8 -6 -1 6.27 2.19 -8 -6 -2 236.86 12.87 -8 -6 -2 247.64 12.60 -8 -6 -2 228.96 12.82 -8 -6 -2 226.46 12.49 -8 -6 -3 34.37 3.51 -8 -6 -3 34.44 2.90 -8 -6 -3 31.01 4.22 -8 -6 -4 91.46 5.76 -8 -6 -4 81.03 5.22 8 6 4 96.38 6.07 -8 -6 -4 85.37 5.93 -8 -6 -5 102.77 6.59 -8 -6 -5 97.28 6.11 8 6 5 112.83 7.01 -8 -6 -5 108.81 7.46 -8 -6 -5 122.40 6.13 -8 -6 -5 96.65 6.71 -8 -6 -6 5.47 1.75 8 6 6 2.72 2.74 -8 -6 -6 2.20 4.00 -8 -6 -6 4.70 3.20 -8 -6 -6 1.87 2.44 -8 -6 -6 0.36 2.10 -8 -6 -7 123.28 7.76 -8 -6 -7 131.14 7.53 8 6 7 150.17 8.39 -8 -6 -7 132.83 7.36 -8 -6 -8 1.20 2.39 -8 -6 -8 1.19 1.63 -8 -6 -8 0.98 2.40 8 6 8 1.16 2.76 -8 -6 -9 14.54 2.75 8 6 9 14.95 3.24 -8 -6 -9 12.24 2.00 8 6 10 121.59 7.70 -8 -6 -10 106.10 6.52 -8 -6 -10 122.80 7.72 -8 -6 -10 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11.68 2.92 -8 -7 -1 9.36 1.90 -8 -7 -1 2.45 3.51 -8 -7 -1 5.03 2.85 -8 -7 -1 3.37 4.73 -8 -7 -1 3.34 2.27 -8 -7 -2 95.40 5.65 -8 -7 -2 67.02 4.80 -8 -7 -2 66.23 5.01 -8 -7 -2 59.40 4.26 -8 -7 -2 83.44 6.16 -8 -7 -3 5.60 2.68 -8 -7 -3 2.99 1.59 8 7 3 5.84 2.53 -8 -7 -3 3.48 3.68 -8 -7 -3 5.30 2.64 -8 -7 -3 6.84 4.30 -8 -7 -3 12.81 3.55 -8 -7 -4 119.47 6.91 -8 -7 -4 131.45 7.67 8 7 4 133.53 8.02 -8 -7 -4 141.61 8.30 -8 -7 -4 109.39 7.63 -8 -7 -4 125.46 8.07 -8 -7 -4 132.82 7.87 -8 -7 -5 6.63 2.69 -8 -7 -5 4.88 1.57 8 7 5 4.41 2.81 -8 -7 -5 7.48 3.85 -8 -7 -5 2.82 3.38 -8 -7 -5 6.68 2.22 -8 -7 -5 6.45 4.00 -8 -7 -5 7.04 3.38 8 7 6 84.44 5.89 -8 -7 -6 92.55 6.18 -8 -7 -6 79.61 4.55 -8 -7 -6 73.31 5.89 -8 -7 -6 72.67 4.70 -8 -7 -6 69.31 5.43 -8 -7 -7 1.41 1.35 8 7 7 3.06 2.97 -8 -7 -7 4.33 3.62 -8 -7 -7 1.55 2.07 -8 -7 -7 2.56 3.69 -8 -7 -8 32.64 3.52 8 7 8 31.35 4.06 -8 -7 -8 27.21 2.46 -8 -7 -8 41.11 4.27 -8 -7 -8 42.78 2.98 -8 -7 -9 17.11 2.86 8 7 9 17.23 3.58 -8 -7 -9 13.98 3.72 -8 -7 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3.94 8 8 -17 31.73 4.23 8 8 -17 37.15 4.29 8 8 -17 39.51 4.17 -8 -8 16 0.53 3.31 -8 -8 16 1.76 3.43 -8 -8 16 1.89 2.65 8 8 -16 3.43 3.30 8 8 -16 0.71 3.06 8 8 -16 0.39 3.12 -8 -8 15 -0.07 3.56 -8 -8 15 -3.17 2.71 -8 -8 15 0.62 2.48 8 8 -15 2.88 3.24 8 8 -15 3.48 3.04 8 8 -15 1.20 3.12 8 8 -14 43.05 4.60 -8 -8 14 28.36 4.33 8 8 -14 34.57 3.83 -8 -8 14 31.09 3.33 8 8 -14 42.52 4.00 -8 -8 13 28.60 4.48 8 8 -13 35.93 3.88 -8 -8 12 118.11 8.37 8 8 -12 127.49 7.89 8 8 -12 145.42 8.05 -8 -8 11 23.80 4.40 8 8 -11 28.17 3.46 -8 -8 11 24.71 3.30 -8 -8 10 114.08 6.61 -8 -8 10 103.79 6.62 8 8 -10 108.11 6.55 -8 -8 10 95.44 6.39 -8 -8 9 12.96 3.39 -8 -8 9 13.34 3.80 -8 -8 9 23.83 3.61 -8 -8 9 16.82 3.32 8 8 -9 44.43 3.57 -8 -8 9 30.40 3.10 -8 -8 9 32.01 3.45 -8 -8 8 74.92 6.02 -8 -8 8 66.95 6.14 -8 -8 8 96.81 5.97 -8 -8 8 79.80 5.68 8 8 -8 107.81 5.74 -8 -8 8 85.60 5.45 -8 -8 8 82.20 5.65 -8 -8 7 174.44 12.30 -8 -8 7 195.00 12.42 -8 -8 7 297.99 13.45 -8 -8 7 227.93 12.16 -8 -8 7 233.37 12.46 -8 -8 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5.62 3.46 8 11 -23 3.42 3.37 -8 -11 22 0.65 3.05 8 11 -22 -0.49 4.00 -8 -11 22 0.71 2.68 8 11 -22 1.23 3.46 8 11 -22 2.38 3.33 8 11 -22 2.19 3.30 -8 -11 22 3.42 2.32 -8 -11 21 1.62 2.73 8 11 -21 4.05 3.50 8 11 -21 2.27 3.37 8 11 -21 -0.03 3.45 -8 -11 21 1.13 2.41 -8 -11 20 0.32 2.88 8 11 -20 3.78 3.60 8 11 -20 0.95 3.42 8 11 -20 2.53 3.41 -8 -11 20 1.32 2.52 -8 -11 19 73.82 5.25 8 11 -19 65.31 5.74 8 11 -19 73.96 5.77 8 11 -19 67.41 5.66 -8 -11 19 70.30 4.90 8 11 -18 10.82 11.18 -8 -11 18 8.69 2.98 8 11 -18 7.60 3.84 8 11 -18 4.19 3.73 8 11 -18 4.24 3.64 -8 -11 17 98.80 6.11 8 11 -17 99.35 6.73 8 11 -17 91.16 6.66 -8 -11 16 2.64 3.44 8 11 -16 2.75 3.45 8 11 -16 -1.03 3.42 -8 -11 16 2.43 2.62 8 11 -15 3.05 3.30 8 11 -15 5.69 3.33 -8 -11 15 4.46 3.35 8 11 -14 -8.40 14.40 -8 -11 14 3.98 3.27 8 11 -14 -0.18 3.23 8 11 -13 60.01 3.98 -8 -11 13 64.21 4.88 8 11 -13 52.69 4.65 -8 -11 13 47.30 4.31 -8 -11 12 3.52 3.65 8 11 -12 14.48 2.30 8 11 -12 6.22 3.31 -8 -11 12 10.02 3.12 -8 -11 12 16.60 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5.35 -8 -13 16 64.80 5.22 8 13 -15 33.13 4.33 -8 -13 15 39.15 4.24 8 13 -14 29.55 4.17 -8 -13 14 29.30 3.66 -8 -13 14 34.17 4.01 8 13 -13 8.83 2.37 -8 -13 13 5.54 3.14 8 13 -13 7.04 3.43 -8 -13 13 4.64 3.16 -8 -13 12 1.80 3.02 8 13 -12 -1.76 3.49 -8 -13 12 -1.18 3.25 -8 -13 11 127.31 7.77 8 13 -11 128.53 7.94 -8 -13 11 120.49 7.78 -8 -13 10 0.06 2.90 8 13 -10 0.54 3.27 -8 -13 10 -1.26 3.42 -8 -13 10 -0.20 4.96 -8 -13 9 91.20 7.41 -8 -13 9 108.03 6.57 8 13 -9 100.80 6.72 -8 -13 9 103.88 6.82 -8 -13 9 91.86 8.12 -8 -13 8 17.32 3.95 -8 -13 8 5.79 5.16 -8 -13 8 20.30 3.05 8 13 -8 14.31 3.46 -8 -13 8 12.35 3.76 -8 -13 7 40.11 5.04 -8 -13 7 37.69 6.07 -8 -13 7 48.16 4.11 -8 -13 7 53.36 4.62 -8 -13 7 43.22 3.87 8 13 -7 37.47 4.27 -8 -13 7 36.35 4.56 -8 -13 6 12.95 4.01 -8 -13 6 4.44 5.34 -8 -13 6 10.53 3.51 -8 -13 6 14.17 3.93 -8 -13 6 11.31 2.76 8 13 -6 1.34 3.28 -8 -13 6 6.18 3.77 -8 -13 5 23.16 4.64 -8 -13 5 12.59 5.66 -8 -13 5 22.97 3.96 -8 -13 5 26.24 4.42 -8 -13 5 24.36 3.06 8 13 -5 15.68 3.68 -8 -13 5 19.35 4.14 -8 -13 4 39.28 5.43 -8 -13 4 54.34 6.82 -8 -13 4 38.59 4.67 -8 -13 4 40.88 3.76 -8 -13 4 43.37 5.25 8 13 -4 50.10 4.58 -8 -13 4 49.36 5.02 -8 -13 3 1.32 4.40 -8 -13 3 -0.42 5.90 -8 -13 3 2.10 4.76 -8 -13 3 0.86 3.89 -8 -13 3 -0.83 2.53 8 13 -3 3.63 3.74 -8 -13 3 -1.89 4.41 -8 -13 2 230.68 14.22 -8 -13 2 206.63 14.27 -8 -13 2 233.56 12.94 -8 -13 2 249.23 13.44 8 13 -2 212.39 12.88 -8 -13 2 242.53 13.11 -8 -13 1 3.42 4.60 -8 -13 1 5.88 3.96 -8 -13 1 0.25 5.60 8 13 -1 -0.97 4.06 -8 -13 1 0.69 4.58 -8 -13 1 7.52 4.39 -8 -13 1 7.94 6.23 -8 -13 0 15.22 4.53 -8 -13 0 15.00 3.91 -8 -13 0 11.00 6.09 8 13 0 13.54 3.89 -8 -13 0 12.92 4.64 -8 -13 0 16.81 4.17 -8 -13 -1 16.00 4.39 -8 -13 -1 16.51 3.89 -8 -13 -1 15.19 6.17 8 13 1 14.73 3.64 -8 -13 -1 7.44 7.79 -8 -13 -1 17.11 4.44 8 13 1 12.18 3.76 -8 -13 -2 4.93 3.97 -8 -13 -2 5.77 4.77 8 13 2 6.30 3.42 -8 -13 -2 19.03 7.86 -8 -13 -2 8.10 4.35 -8 -13 -2 4.22 3.61 -8 -13 -2 4.14 5.91 -8 -13 -3 19.17 4.36 -8 -13 -3 17.87 4.82 -8 -13 -3 19.87 5.84 8 13 3 15.72 3.65 -8 -13 -3 17.40 7.64 -8 -13 -3 18.17 4.53 -8 -13 -4 3.60 4.39 -8 -13 -4 4.07 5.56 8 13 4 5.40 3.61 -8 -13 -4 0.84 4.26 -8 -13 -4 8.11 3.58 -8 -13 -4 3.26 5.53 -8 -13 -5 119.17 8.89 -8 -13 -5 120.45 8.90 8 13 5 106.20 7.80 -8 -13 -5 136.27 7.83 -8 -13 -5 128.22 8.56 -8 -13 -5 122.90 9.53 -8 -13 -6 48.98 5.37 -8 -13 -6 42.42 5.53 -8 -13 -6 38.70 5.95 8 13 6 27.93 4.40 -8 -13 -6 39.67 4.34 -8 -13 -6 33.75 5.26 -8 -13 -6 27.08 6.38 -8 -13 -7 29.77 6.16 8 13 7 29.61 4.26 -8 -13 -7 32.70 4.06 -8 -13 -7 31.12 5.07 -8 -13 -7 38.33 4.96 8 13 7 26.04 4.72 -8 -13 -7 33.22 5.21 -8 -13 -8 15.39 6.09 8 13 8 13.49 4.07 -8 -13 -8 27.66 3.92 -8 -13 -8 35.26 4.86 8 13 8 28.41 4.85 -8 -13 -8 34.31 5.28 -8 -13 -9 53.16 7.18 -8 -13 -9 49.38 5.64 8 13 9 43.25 5.96 -8 -13 -9 48.44 6.17 -8 -13 -9 58.50 4.80 -8 -13 -10 11.65 6.13 -8 -13 -10 20.28 8.74 -8 -13 -10 31.37 4.64 8 13 10 26.25 5.22 -8 -13 -10 23.62 5.31 -8 -13 -10 24.46 3.73 -8 -13 -10 15.89 4.96 -8 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4.14 -10 -13 -8 9.51 7.11 -10 -13 -8 17.58 9.08 -10 -13 -8 11.18 5.47 -10 -13 -8 9.98 11.34 -10 -13 -8 7.18 3.79 -10 -13 -9 33.22 6.91 -10 -13 -9 41.48 5.29 -10 -13 -9 50.30 7.80 -10 -13 -9 40.40 5.95 -10 -13 -9 45.75 4.60 -10 -13 -9 48.69 11.98 -10 -13 -10 -0.45 3.63 10 13 10 2.99 3.72 -10 -13 -10 -2.45 6.56 -10 -13 -10 -0.71 3.45 -10 -13 -10 -1.93 11.26 -10 -13 -10 -0.35 5.93 -10 -13 -11 18.95 4.19 10 13 11 11.03 4.60 -10 -13 -11 18.83 6.79 -10 -13 -11 24.36 11.21 -10 -13 -11 20.12 6.32 -10 -13 -12 2.34 3.49 10 13 12 3.82 4.35 -10 -13 -12 2.71 6.23 -10 -13 -12 0.23 6.09 -10 -13 -12 0.99 2.53 -10 -13 -12 13.44 10.86 -10 -13 -13 78.99 6.58 10 13 13 54.07 7.48 -10 -13 -13 78.72 8.64 -10 -13 -13 65.74 8.16 -10 -13 -13 91.33 7.17 -10 -13 -13 79.65 9.29 -10 -13 -13 96.97 11.81 -10 -13 -14 7.90 3.67 10 13 14 6.58 4.98 -10 -13 -14 15.04 6.52 -10 -13 -14 14.09 10.56 -10 -13 -14 10.33 7.84 -10 -13 -14 4.79 5.37 -10 -13 -15 174.27 10.12 -10 -13 -15 176.78 13.67 -10 -13 -16 31.24 6.68 -10 -13 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247.80 12.17 -10 -16 13 207.67 12.42 10 16 -13 183.50 12.49 -10 -16 13 270.20 12.51 -10 -16 12 66.96 4.71 10 16 -12 56.03 4.76 10 16 -11 159.96 9.92 -10 -16 11 184.95 10.01 10 16 -10 40.48 4.17 -10 -16 10 40.57 4.29 -10 -16 9 26.04 4.29 10 16 -9 31.51 3.75 -10 -16 8 -1.14 3.85 10 16 -8 1.68 2.98 10 16 -7 -0.47 3.00 -10 -16 7 0.71 3.65 -10 -16 6 -0.10 5.61 10 16 -6 0.43 3.04 -10 -16 6 -1.13 2.92 -10 -16 6 4.62 3.79 -10 -16 5 5.99 5.89 10 16 -5 5.12 3.05 -10 -16 5 3.41 3.09 -10 -16 5 10.42 3.98 -10 -16 4 1.11 5.86 -10 -16 4 0.82 3.48 10 16 -4 -0.58 3.04 -10 -16 4 2.43 3.20 -10 -16 4 3.51 4.03 -10 -16 3 16.92 6.37 -10 -16 3 9.72 4.57 -10 -16 3 10.84 4.05 10 16 -3 10.51 3.15 -10 -16 3 10.63 4.19 -10 -16 2 -3.16 6.14 -10 -16 2 -0.03 5.34 10 16 -2 4.28 3.03 -10 -16 2 0.94 4.12 -10 -16 2 3.86 4.29 10 16 -1 8.47 3.16 -10 -16 1 11.14 4.28 -10 -16 1 10.38 6.03 -10 -16 1 13.23 5.41 10 16 0 8.48 3.24 -10 -16 0 12.83 4.41 -10 -16 0 13.42 6.18 -10 -16 0 8.89 6.62 10 16 1 10.93 3.37 -10 -16 -1 5.94 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40.27 6.47 -11 6 14 49.12 4.72 11 -6 -14 34.13 7.98 -11 6 14 38.67 5.99 -11 6 14 38.32 6.66 11 -6 -14 53.25 6.90 11 -6 -13 9.14 3.12 -11 6 13 16.53 3.27 11 -6 -13 11.70 5.73 -11 6 13 14.50 3.80 11 -6 -13 19.02 8.47 -11 6 13 12.43 5.34 -11 6 13 15.42 6.38 11 -6 -13 13.32 6.45 11 -6 -12 155.07 8.23 -11 6 12 135.39 8.48 11 -6 -12 106.80 9.94 11 -6 -12 150.08 8.29 -11 6 12 146.23 8.91 -11 6 12 122.31 10.18 -11 6 12 123.27 10.13 11 -6 -12 111.37 12.28 11 -6 -12 152.83 10.57 -11 6 11 9.38 3.14 11 -6 -11 6.42 5.73 11 -6 -11 5.98 3.09 -11 6 11 14.32 3.79 11 -6 -11 4.76 10.11 -11 6 11 5.82 5.49 -11 6 11 16.82 6.45 11 -6 -11 5.86 6.84 -11 6 10 94.90 6.39 11 -6 -10 80.16 8.05 11 -6 -10 111.39 6.28 -11 6 10 97.13 6.87 -11 6 10 85.47 8.45 -11 6 10 80.74 7.98 11 -6 -10 78.78 12.21 11 -6 -10 112.11 9.06 -11 6 9 1.78 2.69 11 -6 -9 -2.11 5.15 11 -6 -9 0.98 2.63 -11 6 9 1.11 3.38 -11 6 9 7.03 5.70 -11 6 9 -4.14 5.09 11 -6 -9 5.88 6.90 -11 6 8 2.17 2.09 -11 6 8 2.62 2.51 11 -6 -8 0.04 4.63 11 -6 -8 2.50 2.40 11 -6 -8 -12.01 12.18 -11 6 8 -1.69 5.28 -11 6 8 -1.69 4.58 11 -6 -8 2.98 6.84 -11 6 7 1.16 2.07 -11 6 7 -0.08 2.46 11 -6 -7 3.28 4.52 11 -6 -7 -1.13 2.39 11 -6 -7 -4.97 12.37 -11 6 7 -3.07 5.21 -11 6 7 -0.63 4.42 11 -6 -7 -1.28 6.73 -11 6 6 59.47 4.49 -11 6 6 67.49 4.86 11 -6 -6 56.00 6.24 11 -6 -6 76.34 4.64 -11 6 6 62.13 6.69 -11 6 6 61.23 6.39 11 -6 -6 82.69 7.93 -11 6 5 -1.51 2.28 -11 6 5 1.37 2.59 -11 6 5 -1.65 3.45 11 -6 -5 -4.74 4.47 11 -6 -5 -1.17 2.42 -11 6 5 1.99 5.08 11 -6 -5 1.43 6.53 -11 6 4 112.91 6.54 -11 6 4 104.36 7.71 -11 6 4 114.18 6.81 -11 6 4 72.12 7.09 11 -6 -4 97.56 7.85 11 -6 -4 125.23 6.49 -11 6 4 96.23 8.20 11 -6 -4 129.19 9.00 -11 6 3 -0.21 2.38 -11 6 3 2.82 3.29 -11 6 3 1.15 2.48 -11 6 3 -1.91 3.67 11 -6 -3 1.51 4.26 11 -6 -3 -1.42 2.28 -11 6 3 1.49 5.07 11 -6 -3 -1.39 6.07 -11 6 2 39.30 3.37 -11 6 2 38.11 4.49 -11 6 2 37.52 3.54 -11 6 2 31.76 4.34 11 -6 -2 35.93 4.90 11 -6 -2 43.49 3.26 -11 6 2 33.02 5.03 -11 6 2 34.97 5.41 11 -6 -2 49.03 6.30 -11 6 1 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46.22 5.48 -11 6 -6 46.59 3.90 -11 6 -6 48.46 4.34 -11 6 -6 40.66 5.72 -11 6 -7 23.32 3.94 -11 6 -7 23.04 4.75 -11 6 -7 30.54 4.90 -11 6 -7 21.63 3.02 -11 6 -7 24.81 3.65 -11 6 -7 32.85 5.34 -11 6 -8 9.28 4.26 -11 6 -8 6.82 3.29 -11 6 -8 1.99 4.28 -11 6 -8 5.57 2.70 -11 6 -8 5.76 3.25 -11 6 -8 0.11 4.96 -11 6 -9 62.89 6.35 -11 6 -9 51.87 5.33 -11 6 -9 56.81 6.50 -11 6 -9 67.78 6.00 11 -6 9 61.09 7.49 -11 6 -9 56.20 4.53 -11 6 -9 70.95 5.03 -11 6 -10 85.32 7.06 -11 6 -10 74.34 6.13 -11 6 -10 57.77 6.89 -11 6 -10 79.00 5.58 -11 6 -10 72.97 6.40 11 -6 10 62.84 7.33 -11 6 -10 72.27 5.28 -11 6 -10 85.63 5.64 -11 6 -11 13.96 4.70 -11 6 -11 13.84 3.81 -11 6 -11 13.78 5.74 -11 6 -11 16.46 3.61 -11 6 -11 21.94 4.77 11 -6 11 22.84 5.43 -11 6 -11 14.66 3.19 -11 6 -11 17.60 3.68 -11 6 -12 214.97 13.00 -11 6 -12 179.45 12.57 -11 6 -12 211.94 11.48 -11 6 -12 194.95 11.31 -11 6 -12 223.47 11.52 -11 6 -12 184.11 11.99 -11 6 -13 0.72 3.31 -11 6 -13 3.44 3.12 -11 6 -13 2.20 3.59 -11 6 -13 0.41 4.43 -11 6 -14 179.37 9.77 -11 6 -14 164.30 9.68 -11 6 -14 153.71 10.29 -11 6 -15 33.47 3.83 -11 6 -15 27.97 4.80 -11 6 -15 29.57 3.87 -11 6 -16 65.09 7.23 -11 6 -16 72.78 5.12 -11 6 -16 63.42 5.90 -11 6 -16 60.22 5.11 -11 6 -17 14.02 4.01 -11 6 -17 11.99 5.55 -11 6 -17 14.04 3.08 -11 6 -18 3.35 5.27 -11 6 -18 3.49 3.77 -11 6 -19 -1.24 5.07 -11 6 -19 2.72 3.77 -11 6 -20 48.83 6.22 -11 6 -20 67.17 5.57 -11 6 -21 4.15 4.37 -11 6 -21 4.39 3.17 -11 6 -21 6.62 3.96 -11 6 -22 161.31 9.02 -11 6 -22 138.64 9.33 -11 6 -23 7.63 3.12 -11 6 -23 10.40 3.52 -11 6 -23 10.37 3.99 -11 6 -24 75.73 5.84 -11 6 -24 78.51 6.37 -11 6 -25 8.19 2.69 -11 6 -25 6.64 3.11 -11 6 -25 8.97 3.58 -11 6 -26 6.01 2.46 -11 6 -26 9.17 2.98 -11 6 -26 7.94 3.34 -11 6 -27 2.03 2.13 -11 6 -27 4.57 2.64 -11 6 -27 2.62 2.99 -11 6 -28 7.69 2.55 -11 6 -28 5.90 2.86 -11 6 -29 30.89 3.07 11 -5 -24 -0.97 4.19 -11 5 24 -1.06 3.45 11 -5 -24 -0.92 2.16 11 -5 -23 16.32 2.74 11 -5 -23 7.24 3.68 11 -5 -23 14.60 4.88 11 -5 -23 11.36 2.00 -11 5 23 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-5 -4 30.63 8.33 -19 -5 -5 25.81 8.63 -19 -5 -7 -2.53 5.19 -19 -5 -8 8.70 5.38 -19 -5 -9 30.22 9.19 -19 -6 -5 -0.46 8.50 -19 -6 -6 -0.87 4.96 -19 -6 -8 9.96 8.93 0 0 0 0.00 0.00 TITL 20211116-LQ-R239 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 16.052011 18.467211 33.175542 84.1968 78.8268 76.2907 ZERR 174.00 0.000368 0.000507 0.000768 0.0021 0.0019 0.0022 LATT 1 SFAC C H P Au UNIT 174.00 174.00 174.00 174.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 23470 _shelx_fab_file ; -18 -9 1 -0.1903 -1.1435 -18 -9 2 8.7612 0.8904 -18 -8 1 4.7900 3.4888 -18 -8 2 -0.3310 -0.5551 -18 -8 3 4.3394 1.2748 -18 -7 1 -1.8608 0.2889 -18 -7 2 0.9982 -0.0557 -18 -7 3 -2.3285 0.2245 -18 -7 4 0.2732 -0.6284 -18 -6 1 2.6299 -0.7222 -18 -6 2 -2.2580 -0.1387 -18 -6 3 0.9925 -1.0628 -18 -6 4 -1.9708 0.7456 -18 -5 1 0.9203 0.0851 -18 -5 2 4.6691 0.5665 -18 -5 3 -2.5606 -0.3622 -18 -5 4 -0.0921 0.3485 -18 -5 5 -0.1695 -0.5505 -18 -4 1 1.4841 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-11.2924 -0.5615 17 6 11 -2.3267 -2.2213 17 6 12 1.8308 0.3815 17 6 13 -4.8463 -0.6799 17 6 14 -5.8072 -0.1326 17 6 15 -17.8903 0.2149 17 6 16 -12.4463 0.2022 17 6 17 5.0695 1.0403 17 7 0 3.0903 2.2395 17 7 1 2.1672 -0.4320 17 7 2 -0.4430 1.7057 17 7 3 2.1433 -0.9207 17 7 4 1.2586 0.1875 17 7 5 -0.0067 -0.4439 17 7 6 -0.8219 -0.8441 17 7 7 -3.0017 0.7586 17 7 8 -1.6759 -1.1341 17 7 9 1.0764 -0.3646 17 7 10 -3.4614 -1.2167 17 7 11 -8.6748 0.3203 17 7 12 2.8406 -0.5237 17 7 13 8.2517 0.9950 17 7 14 -4.9053 0.3746 17 7 15 -9.0421 -0.2555 17 7 16 -19.8620 -0.2246 17 7 17 -12.6636 -0.1952 17 8 0 2.8414 0.0629 17 8 1 -1.1520 -0.3139 17 8 2 1.9852 0.7037 17 8 3 -0.1378 -0.6464 17 8 4 4.0962 1.9439 17 8 5 6.1166 -1.0563 17 8 6 -3.6122 0.8910 17 8 7 -0.3796 -0.2089 17 8 8 0.9405 -0.1786 17 8 9 -3.9636 -0.6951 17 8 10 -4.7324 -0.5547 17 8 11 1.3876 0.0382 17 8 12 3.8422 0.0835 17 8 13 2.7300 -0.0105 17 8 14 17.4723 -0.2214 17 8 15 -1.2346 0.0577 17 8 16 -27.2967 0.0552 17 8 17 -19.9330 -0.9134 17 9 0 7.6209 -1.6619 17 9 1 6.5260 1.4125 17 9 2 -1.8144 -1.0318 17 9 3 2.2240 0.7315 17 9 4 7.7328 -0.1658 17 9 5 4.9358 1.0921 17 9 6 2.5201 -0.0332 17 9 7 -6.3569 -0.1881 17 9 8 -2.8306 1.7643 17 9 9 0.1455 -0.5497 17 9 10 -9.9419 -0.0051 17 9 11 -3.2226 -0.3492 17 9 12 5.9462 -0.1985 17 9 13 9.1268 -1.2900 17 9 14 -1.9131 -0.0065 17 9 15 16.6257 0.4477 17 9 16 -10.8898 1.1562 17 9 17 -52.0801 0.3411 17 10 0 -1.8215 2.2306 17 10 1 10.1377 0.8675 17 10 2 4.9694 0.7463 17 10 3 -6.9118 0.5813 17 10 4 2.0254 -0.4017 17 10 5 7.1301 1.0597 17 10 6 -0.7158 -0.9947 17 10 7 -7.3169 0.9608 17 10 8 -2.6350 -0.2330 17 10 9 -3.2772 1.3640 17 10 10 -2.7426 0.6464 17 10 11 -9.5980 -0.0938 17 10 12 3.4173 -0.3913 17 10 13 0.4463 -0.7137 17 10 14 6.4610 -1.0455 17 10 15 1.8953 1.1852 17 10 16 6.4605 1.0419 17 10 17 -15.7496 0.1503 17 11 0 3.2895 0.1817 17 11 1 4.2740 1.3763 17 11 2 3.9525 1.6660 17 11 3 -0.9189 -0.2430 17 11 4 -9.5489 0.5631 17 11 5 5.5212 0.1550 17 11 6 4.5642 0.1318 17 11 7 -0.3130 -1.6274 17 11 8 -3.0751 0.1752 17 11 9 6.1972 -0.2008 17 11 10 -1.6318 -0.1790 17 11 11 -2.7351 1.5506 17 11 12 -4.6066 -0.0737 17 11 13 7.8033 -0.8126 17 11 14 -3.7329 -0.8315 17 11 15 10.9023 0.8870 17 11 16 13.8987 0.4656 17 12 0 3.9440 -2.8663 17 12 1 5.6174 -0.3210 17 12 2 5.6086 0.9768 17 12 3 -3.1270 0.0691 17 12 4 -4.1375 0.7159 17 12 5 -2.4238 0.6366 17 12 6 9.9318 1.0583 17 12 7 3.2091 -0.8073 17 12 8 4.1392 -1.2880 17 12 9 4.6760 -1.1970 17 12 10 5.4988 0.4283 17 12 11 -2.6845 -0.5714 17 12 12 2.5910 1.4044 17 12 13 -0.4724 0.2246 17 12 14 7.7732 -0.2077 17 12 15 1.5788 -0.0938 17 13 0 3.1626 -4.5010 17 13 1 6.2608 -1.0883 17 13 2 0.6002 -0.2548 17 13 3 -0.6358 0.1208 17 13 4 -6.5623 -0.6469 17 13 5 -4.6761 1.7626 17 13 6 2.5160 1.0708 17 13 7 6.8183 0.8782 17 13 8 0.7436 -1.2485 17 13 9 4.6200 -0.4377 17 13 10 5.3233 -1.5342 17 13 11 -0.4537 1.2778 17 13 12 -1.9890 0.1701 17 13 13 7.7296 -0.0349 17 14 4 -3.6476 -0.5761 17 14 5 -4.8049 -0.5607 17 14 6 -4.3372 1.4312 17 14 7 1.5045 0.5616 17 14 10 0.3116 0.1872 18 -2 5 5.3567 -0.7048 18 -2 6 7.6552 -0.3793 18 -2 7 -0.2791 0.2742 18 -2 8 -2.5825 0.2433 18 -2 9 1.1871 1.0520 18 -1 0 -0.3801 -1.5601 18 -1 1 -1.9809 0.0077 18 -1 2 5.5173 0.9408 18 -1 3 2.0451 0.7330 18 -1 4 -0.3811 0.0595 18 -1 5 -1.2326 0.3458 18 -1 6 7.3844 -0.5299 18 -1 7 7.9615 -0.1909 18 -1 8 -4.2841 0.7782 18 -1 9 -1.9672 -0.0206 18 -1 10 3.0039 0.4197 18 -1 11 4.4917 0.4016 18 -1 12 3.9818 1.8125 18 -1 13 7.8123 0.6421 18 0 0 -1.5510 -0.9362 18 0 1 -0.2220 -1.0288 18 0 2 -2.9929 -0.8281 18 0 3 3.8498 0.6875 18 0 4 1.1574 -0.5500 18 0 5 0.3839 0.8116 18 0 6 2.7071 0.3475 18 0 7 8.0973 -0.5050 18 0 8 7.9154 0.2766 18 0 9 -6.0268 -0.0719 18 0 10 1.0914 0.1267 18 0 11 4.8132 -0.1680 18 0 12 3.1026 0.8850 18 0 13 2.8225 0.6317 18 0 14 5.0563 -0.6308 18 1 0 -3.8737 1.3607 18 1 1 -0.3901 -1.8583 18 1 2 0.3482 0.6518 18 1 3 -2.4619 -0.9064 18 1 4 0.1383 -0.4240 18 1 5 3.2747 0.5210 18 1 6 2.8787 0.8971 18 1 7 5.1792 0.9074 18 1 8 6.0454 -0.3825 18 1 9 2.0562 0.2858 18 1 10 -5.5562 -0.4286 18 1 11 1.0532 0.2757 18 1 12 1.5723 0.2961 18 1 13 -0.9574 0.4171 18 1 14 0.2804 0.1784 18 1 15 1.7608 -0.4857 18 2 0 0.2802 1.7537 18 2 1 -4.1188 1.2918 18 2 2 2.1120 0.0822 18 2 3 1.1459 -0.1153 18 2 4 -4.9075 -0.0119 18 2 5 -0.5241 -2.0520 18 2 6 2.9997 1.2006 18 2 7 2.9869 1.1113 18 2 8 1.7085 -0.1772 18 2 9 1.0603 0.1129 18 2 10 -3.2498 -0.7250 18 2 11 -2.1888 0.4209 18 2 12 -0.1306 -0.0049 18 2 13 -0.8144 0.7412 18 2 14 0.6183 -0.1996 18 2 15 -1.7340 0.2984 18 2 16 -0.4479 -0.1859 18 3 0 -3.8914 1.7157 18 3 1 1.6212 2.3763 18 3 2 -1.9687 0.0349 18 3 3 -1.5453 1.5641 18 3 4 0.8480 -1.0122 18 3 5 -8.9814 -0.8201 18 3 6 0.8813 -1.4181 18 3 7 1.3725 0.0286 18 3 8 1.2040 1.8911 18 3 9 -1.6374 -1.6167 18 3 10 1.4937 0.3563 18 3 11 -1.4145 -0.3318 18 3 12 -1.0713 0.1640 18 3 13 -0.4413 -0.5434 18 3 14 0.2488 -0.0931 18 3 15 0.5185 -0.2747 18 3 16 -6.2803 -0.3092 18 4 0 -1.1146 -0.7805 18 4 1 -2.4128 1.3606 18 4 2 0.2434 0.6527 18 4 3 1.2094 0.9002 18 4 4 -7.6025 0.8036 18 4 5 2.0858 0.1674 18 4 6 -4.0890 -1.9103 18 4 7 4.6470 0.4508 18 4 8 1.7617 -0.2537 18 4 9 0.4355 -0.1436 18 4 10 -0.9887 -1.1785 18 4 11 6.1476 -1.3497 18 4 12 -1.6597 -0.1708 18 4 13 -2.6377 -1.8929 18 4 14 0.9500 -0.7384 18 4 15 2.6133 -0.1662 18 4 16 -2.0653 0.3216 18 5 0 0.9791 -0.2878 18 5 1 -1.1844 -1.7889 18 5 2 -1.8268 1.6992 18 5 3 1.0570 -1.0489 18 5 4 3.7360 1.5001 18 5 5 -8.8055 1.0074 18 5 6 5.5091 0.0497 18 5 7 3.8902 -0.7957 18 5 8 5.4287 -0.7341 18 5 9 -4.3281 -0.5588 18 5 10 2.1866 -3.7428 18 5 11 1.6249 0.3379 18 5 12 6.1446 -1.7619 18 5 13 -2.6261 -0.3236 18 5 14 -0.3358 -0.4480 18 5 15 1.1372 0.5843 18 6 0 -2.0920 -0.0610 18 6 1 -1.8913 0.1623 18 6 2 -1.5507 -1.1693 18 6 3 -1.0496 -0.5975 18 6 4 -2.3080 1.1544 18 6 5 1.7145 -0.1520 18 6 6 -10.1581 1.7944 18 6 7 7.2626 -1.3819 18 6 8 3.9678 -0.3113 18 6 9 2.9757 -2.0976 18 6 10 -8.9181 -0.4462 18 6 11 7.0738 -1.6655 18 6 12 5.7404 2.0158 18 6 13 1.9095 0.6155 18 6 14 0.8225 -0.1229 18 6 15 0.7547 1.2085 18 7 0 -2.0394 -1.4283 18 7 1 -3.7844 1.1565 18 7 2 -1.9841 -1.5959 18 7 3 -4.6174 1.3507 18 7 4 2.7784 -1.9095 18 7 5 -9.6387 2.3121 18 7 6 0.8868 -0.8087 18 7 7 -4.2568 -0.2331 18 7 8 9.5418 -0.7827 18 7 9 3.1399 -0.6248 18 7 10 3.2473 -0.2800 18 7 11 -2.7160 0.8641 18 7 12 5.4879 1.0228 18 7 13 10.9254 0.8041 18 7 14 0.7604 0.1346 18 7 15 -1.8497 -0.6163 18 8 0 -0.4654 -0.6660 18 8 1 -3.2689 -1.7752 18 8 2 -4.4223 1.0798 18 8 3 3.5618 -0.4718 18 8 4 -4.5509 1.2604 18 8 5 4.6952 -0.3461 18 8 6 -10.1849 0.1051 18 8 7 1.6968 0.4080 18 8 8 5.1871 -1.6723 18 8 9 6.1367 -0.0176 18 8 10 2.7005 0.2208 18 8 11 2.2777 0.1907 18 8 12 1.9753 0.6162 18 8 13 -3.0675 -0.2029 18 8 14 13.7032 -0.2284 18 9 0 5.3920 -1.7720 18 9 1 -0.5734 -1.1785 18 9 2 -7.8407 0.4030 18 9 3 -3.9016 -0.5571 18 9 4 5.1392 1.0718 18 9 5 -5.5628 0.1277 18 9 6 -2.2634 0.9324 18 9 7 -4.6851 -0.1952 18 9 8 1.4590 0.2405 18 9 9 8.1465 -0.3920 18 9 10 2.6936 -0.7736 18 9 11 4.5043 0.7120 18 9 12 -2.5454 -0.4149 18 9 13 1.8180 -0.0404 18 10 0 0.6114 1.5211 18 10 1 -1.2224 -0.1800 18 10 2 -3.5996 -1.8402 18 10 3 -11.9614 -0.6160 18 10 4 -1.5633 -0.7122 18 10 5 4.0400 -0.0740 18 10 6 -4.3608 0.1880 18 10 7 -1.1367 0.6590 18 10 8 6.8591 0.4914 18 10 9 5.1145 -1.0254 18 10 10 9.3071 1.1601 18 10 11 3.8555 -0.6636 18 10 12 5.8970 -0.4404 18 10 13 -7.3865 0.1551 18 11 2 -6.6716 -1.5235 18 11 3 -4.5823 -1.1463 18 11 4 -4.3297 -1.5715 18 11 5 3.5517 -0.3860 18 11 6 5.3164 -0.7070 18 11 7 1.8689 -0.2033 18 11 8 5.2325 0.1818 18 11 9 9.3282 0.8552 18 11 10 3.3137 -0.5796 18 11 11 8.3413 1.7549 19 4 5 6.1812 -1.5108 19 4 6 5.2622 0.2424 19 4 8 2.3313 1.0973 19 5 4 5.7228 -1.9864 19 5 5 -9.4861 0.9425 19 5 7 3.6229 0.7836 19 5 8 4.1629 -0.6897 19 5 9 -5.2335 1.3714 19 6 5 4.6481 -1.7117 19 6 6 -10.7521 0.2834 19 6 8 0.7496 0.4417 0 0 0 0.0 0.0 ; _shelx_fab_checksum 65160 _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 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au2 Au 0.62694(4) 0.41165(3) 0.29783(2) 0.04882(14) Uani 1 1 d . U . . . Au02 Au 0.72806(4) 0.40332(3) 0.21730(2) 0.05110(15) Uani 1 1 d . . . . . Au03 Au 0.52890(4) 0.41168(3) 0.21146(2) 0.05173(15) Uani 1 1 d . . . . . Au04 Au 0.50003(4) 0.27101(3) 0.23958(2) 0.05327(15) Uani 1 1 d . . . . . Au05 Au 0.78751(4) 0.20132(3) 0.23971(2) 0.05409(16) Uani 1 1 d . . . . . Au06 Au 0.69753(4) 0.27819(3) 0.33651(2) 0.05493(16) Uani 1 1 d . . . . . Au07 Au 0.66457(4) 0.13434(3) 0.28832(2) 0.05700(16) Uani 1 1 d . . . . . Au08 Au 0.50234(4) 0.26570(3) 0.32171(2) 0.05582(16) Uani 1 1 d . . . . . Au09 Au 0.69710(4) 0.26842(3) 0.17362(2) 0.05714(16) Uani 1 1 d . . . . . Au0A Au 0.80691(4) 0.34608(4) 0.28038(2) 0.06209(18) Uani 1 1 d . . . . . Au0B Au 0.66539(4) 0.40710(4) 0.14180(2) 0.06306(18) Uani 1 1 d . . . . . Au0C Au 0.43746(4) 0.40502(4) 0.28870(2) 0.06459(18) Uani 1 1 d . . . . . Au Au 0.6180(15) 0.1328(2) 0.21123(14) 0.072(4) Uani 0.223(13) 1 d . . P A 2 Au0E Au 0.62193(7) 0.17115(5) 0.37093(2) 0.0933(3) Uani 1 1 d . . . . . P00F P 0.9466(2) 0.3277(2) 0.28953(12) 0.0609(10) Uani 1 1 d . . . . . P00G P 0.6488(3) 0.5109(2) 0.09903(11) 0.0589(9) Uani 1 1 d . . . . . P00H P 0.3391(3) 0.4975(2) 0.32317(12) 0.0644(10) Uani 1 1 d . . . . . P00I P 0.6365(3) 0.0712(2) 0.16035(13) 0.0714(12) Uani 1 1 d . . . . . P00J P 0.5691(3) 0.0904(3) 0.41895(14) 0.0789(13) Uani 1 1 d . . . . . S00K S 1.0092(4) 0.7980(3) 0.04989(17) 0.0928(15) Uani 1 1 d . . . . . S00L S 1.1004(5) 0.7378(4) 0.1132(2) 0.1127(19) Uani 1 1 d . . . . . C00N C 0.6308(8) 0.4932(8) 0.2481(4) 0.052(3) Uani 1 1 d . . . . . C00O C 0.5869(9) 0.3664(8) 0.3592(4) 0.053(3) Uani 1 1 d . . . . . C00P C 0.5968(9) 0.4050(8) 0.3920(4) 0.053(3) Uani 1 1 d . . . . . C00Q C 0.8259(9) 0.3344(9) 0.1812(4) 0.060(4) Uani 1 1 d . . . . . C00R C 0.7852(8) 0.1786(8) 0.3306(5) 0.051(3) Uani 1 1 d . . . . . O00S O 1.0792(10) 0.7645(8) 0.0206(4) 0.099(4) Uani 1 1 d . . . . . C00T C 0.7901(9) 0.1363(10) 0.2986(5) 0.068(4) Uani 1 1 d . . . . . C00U C 0.8822(9) 0.3637(8) 0.1491(4) 0.054(3) Uani 1 1 d . . . . . H00U H 0.878542 0.414883 0.147304 0.065 Uiso 1 1 calc R U . . . C00V C 0.5819(10) 0.2984(7) 0.1528(4) 0.059(4) Uani 1 1 d . . . . . C00W C 0.5416(8) 0.1224(8) 0.2881(4) 0.050(3) Uani 1 1 d . . . . . C00X C 0.8338(11) 0.2559(9) 0.1833(5) 0.070(4) Uani 1 1 d . . . . . C00Y C 0.4975(10) 0.3028(8) 0.0969(5) 0.058(4) Uani 1 1 d . . . . . C00Z C 0.6624(10) 0.5587(8) 0.2554(4) 0.056(3) Uani 1 1 d . . . . . C010 C 0.6714(10) 0.4870(9) 0.0462(4) 0.065(4) Uani 1 1 d . . . . . C011 C 0.5474(11) 0.4002(9) 0.4329(5) 0.068(3) Uani 1 1 d . . . . . C012 C 0.5218(8) 0.0485(7) 0.2968(4) 0.051(3) Uani 1 1 d . . . . . H012 H 0.566980 0.007108 0.299367 0.061 Uiso 1 1 calc R U . . . C013 C 0.5053(10) 0.3256(8) 0.1790(4) 0.059(4) Uani 1 1 d . . . . . C014 C 0.7416(11) 0.4254(10) 0.0345(4) 0.068(4) Uani 1 1 d . . . . . H014 H 0.774699 0.400469 0.053939 0.082 Uiso 1 1 calc R U . . . C015 C 0.8392(12) 0.1546(10) 0.3602(5) 0.077(5) Uani 1 1 d . . . . . H015 H 0.832882 0.184666 0.381935 0.093 Uiso 1 1 calc R U . . . C016 C 0.4655(10) 0.3266(9) 0.4042(4) 0.066(4) Uani 1 1 d . . . . . H016 H 0.421382 0.300532 0.408175 0.079 Uiso 1 1 calc R U . . . C017 C 0.5791(12) 0.2871(8) 0.1103(4) 0.062(4) Uani 1 1 d . . . . . H017 H 0.630304 0.269681 0.092168 0.074 Uiso 1 1 calc R U . . . C018 C 0.5589(9) 0.5045(7) 0.2283(4) 0.049(3) Uani 1 1 d . . . . . C019 C 0.4755(9) 0.1840(9) 0.2843(4) 0.060(4) Uani 1 1 d . . . . . C01A C 0.8970(9) 0.2112(9) 0.1550(5) 0.065(4) Uani 1 1 d . . . . . C01B C 0.9026(10) 0.0870(9) 0.3585(6) 0.070(5) Uani 1 1 d . . . . . C01C C 0.5165(10) 0.3297(7) 0.3654(4) 0.055(3) Uani 1 1 d . . . . . F01D F 0.9949(12) 0.9206(8) 0.0034(5) 0.144(5) Uani 1 1 d . . . . . C01E C 0.7146(12) 0.5729(9) 0.1034(5) 0.074(5) Uani 1 1 d . . . . . C01F C 0.4207(10) 0.3437(8) 0.1650(5) 0.059(4) Uani 1 1 d . . . . . C01G C 0.5179(10) 0.5786(8) 0.2166(5) 0.061(3) Uani 1 1 d . . . . . H01G H 0.468143 0.586415 0.204911 0.073 Uiso 1 1 calc R U . . . C01H C 0.6222(12) 0.5212(9) 0.0172(5) 0.071(4) Uani 1 1 d . . . . . H01H H 0.574540 0.560360 0.024125 0.085 Uiso 1 1 calc R U . . . O01I O 0.9221(10) 0.7941(9) 0.0466(6) 0.124(6) Uani 1 1 d . . . . . C01J C 0.5489(11) 0.6380(8) 0.2221(5) 0.067(4) Uani 1 1 d . . . . . C01K C 0.6654(10) 0.4441(9) 0.3870(5) 0.067(4) Uani 1 1 d . . . . . H01K H 0.701526 0.446830 0.361555 0.080 Uiso 1 1 calc R U . . . C01L C 0.2795(10) 0.5644(9) 0.2504(5) 0.069(4) Uani 1 1 d . . . . . H01L H 0.304707 0.518405 0.239313 0.083 Uiso 1 1 calc R U . . . C01M C 0.9953(10) 0.1824(10) 0.2647(5) 0.071(5) Uani 1 1 d . . . . . H01M H 0.954546 0.172608 0.287436 0.085 Uiso 1 1 calc R U . . . C01N C 0.9074(8) 0.0385(9) 0.3273(6) 0.066(4) Uani 1 1 d . . . . . C01O C 0.4775(12) 0.3603(9) 0.4369(5) 0.071(4) Uani 1 1 d . . . . . C01P C 0.2867(11) 0.5741(9) 0.2906(5) 0.070(4) Uani 1 1 d . . . . . C01Q C 0.8550(10) 0.0644(9) 0.2959(5) 0.067(4) Uani 1 1 d . . . . . C01R C 0.3909(12) 0.5390(10) 0.3539(5) 0.072(4) Uani 1 1 d . . . . . C01S C 0.3856(10) 0.1754(9) 0.2886(5) 0.066(4) Uani 1 1 d . . . . . F01T F 1.0779(11) 0.9140(9) 0.0478(5) 0.139(6) Uani 1 1 d . . . . . C01U C 0.7440(14) 0.6196(11) 0.0691(6) 0.091(6) Uani 1 1 d . . . . . H01U H 0.732170 0.613295 0.043518 0.109 Uiso 1 1 calc R U . . . C01V C 0.3700(9) 0.1015(7) 0.2955(5) 0.063(4) Uani 1 1 d . . . . . C01W C 0.6196(12) 0.6316(8) 0.2425(5) 0.069(4) Uani 1 1 d . . . . . F01X F 1.0669(11) 0.6221(9) 0.0873(6) 0.148(5) Uani 1 1 d . U . . . C01Y C 0.4403(9) 0.0387(8) 0.3014(4) 0.056(4) Uani 1 1 d . . . . . C01Z C 0.9591(10) 0.3044(9) 0.3420(4) 0.062(4) Uani 1 1 d . . . . . C020 C 0.6758(10) 0.0994(9) 0.1073(5) 0.068(4) Uani 1 1 d . . . . . C021 C 0.7616(13) 0.4018(11) -0.0057(5) 0.078(5) Uani 1 1 d . . . . . H021 H 0.808392 0.362332 -0.013537 0.093 Uiso 1 1 calc R U . . . C022 C 1.0122(10) 0.2544(10) 0.2585(5) 0.071(4) Uani 1 1 d . . . . . C023 C 0.9429(10) 0.3206(9) 0.1199(4) 0.063(4) Uani 1 1 d . . . . . C024 C 0.3405(9) 0.3719(9) 0.1919(6) 0.068(4) Uani 1 1 d . . . . . H024 H 0.341571 0.378869 0.219130 0.082 Uiso 1 1 calc R U . . . C025 C 0.7544(12) 0.1234(10) 0.1006(5) 0.077(5) Uani 1 1 d . . . . . H025 H 0.783769 0.122841 0.122233 0.093 Uiso 1 1 calc R U . . . C026 C 0.7340(10) 0.5500(9) 0.2755(5) 0.065(4) Uani 1 1 d . . . . . H026 H 0.762105 0.502412 0.283849 0.078 Uiso 1 1 calc R U . . . C027 C 0.4712(12) 0.5203(11) 0.1158(5) 0.075(5) Uani 1 1 d . . . . . H027 H 0.485919 0.468864 0.113363 0.090 Uiso 1 1 calc R U . . . C028 C 0.4995(11) 0.2880(8) 0.0539(5) 0.066(4) Uani 1 1 d . . . . . C02A C 0.7085(12) 0.4398(11) -0.0340(6) 0.082(5) Uani 1 1 d . . . . . H02A H 0.718940 0.424589 -0.060792 0.098 Uiso 1 1 calc R U . . . C02B C 0.4582(12) 0.5745(10) 0.3333(6) 0.081(5) Uani 1 1 d . . . . . H02B H 0.471989 0.576406 0.304766 0.097 Uiso 1 1 calc R U . . . C02C C 0.6505(14) 0.6912(9) 0.2521(6) 0.086(5) Uani 1 1 d . . . . . H02C H 0.621487 0.739175 0.244822 0.103 Uiso 1 1 calc R U . . . C02D C 0.4183(10) 0.3316(8) 0.1230(5) 0.058(4) Uani 1 1 d . . . . . C02E C 0.5115(11) 0.6379(9) 0.1126(5) 0.072(5) Uani 1 1 d . . . . . H02E H 0.553504 0.666373 0.107576 0.087 Uiso 1 1 calc R U . . . C02F C 0.6438(14) 0.4970(11) -0.0224(5) 0.087(6) Uani 1 1 d . . . . . H02F H 0.611087 0.522337 -0.041822 0.104 Uiso 1 1 calc R U . . . F02G F 1.0015(10) 0.6525(11) 0.1500(5) 0.170(8) Uani 1 1 d . . . . . C02H C 0.4260(14) 0.6708(11) 0.1227(5) 0.090(6) Uani 1 1 d . . . . . H02H H 0.409953 0.721911 0.126077 0.107 Uiso 1 1 calc R U . . . C02I C 0.9522(11) 0.2400(9) 0.1229(5) 0.066(4) Uani 1 1 d . . . . . C02J C 0.9709(13) 0.0877(11) 0.1309(6) 0.086(5) Uani 1 1 d . . . . . H02J H 0.977171 0.036202 0.133713 0.103 Uiso 1 1 calc R U . . . C02K C 0.9609(9) 0.0685(9) 0.3900(5) 0.071(5) Uani 1 1 d . . . . . C02L C 0.5356(11) 0.5605(9) 0.1099(4) 0.064(4) Uani 1 1 d . . . . . C02M C 0.6783(11) 0.4785(11) 0.4205(5) 0.075(4) Uani 1 1 d . . . . . H02M H 0.721520 0.505475 0.417206 0.090 Uiso 1 1 calc R U . . . F02N F 0.9379(11) 0.9369(9) 0.0661(6) 0.149(6) Uani 1 1 d . . . . . F02O F 1.1416(11) 0.5967(9) 0.1352(5) 0.152(6) Uani 1 1 d . . . . . C02P C 0.9936(11) 0.3588(9) 0.0858(5) 0.073(5) Uani 1 1 d . . . . . C02Q C 0.9639(12) 0.4507(12) 0.2382(6) 0.090(6) Uani 1 1 d . . . . . H02Q H 0.924326 0.436748 0.225147 0.108 Uiso 1 1 calc R U . . . C02R C 0.4509(13) 0.1207(9) 0.4315(6) 0.078(5) Uani 1 1 d . . . . . C02S C 0.9618(12) -0.0810(10) 0.2946(7) 0.088(6) Uani 1 1 d . . . . . H02S H 0.996673 -0.129078 0.293749 0.106 Uiso 1 1 calc R U . . . C02T C 0.9616(12) -0.0359(10) 0.3251(7) 0.089(6) Uani 1 1 d . . . . . H02T H 0.997136 -0.053650 0.344623 0.106 Uiso 1 1 calc R U . . . C02U C 1.0254(10) 0.2529(10) 0.3547(5) 0.072(4) Uani 1 1 d . . . . . H02U H 1.069152 0.226733 0.335416 0.087 Uiso 1 1 calc R U . . . C02V C 0.2520(12) 0.6475(10) 0.3052(7) 0.088(5) Uani 1 1 d . . . . . H02V H 0.261059 0.658925 0.330486 0.105 Uiso 1 1 calc R U . . . C02W C 0.4040(13) 0.1261(10) 0.4002(6) 0.084(5) Uani 1 1 d . . . . . H02W H 0.432452 0.110666 0.374229 0.101 Uiso 1 1 calc R U . . . C02X C 0.6149(15) 0.0841(13) 0.4646(7) 0.096(6) Uani 1 1 d . U . . . C02Y C 1.0677(10) 0.2710(10) 0.2209(5) 0.075(5) Uani 1 1 d . . . . . H02Y H 1.076017 0.319180 0.213900 0.090 Uiso 1 1 calc R U . . . C02Z C 1.0513(11) 0.4286(11) 0.2912(6) 0.081(5) Uani 1 1 d . . . . . H02Z H 1.068621 0.400712 0.314324 0.097 Uiso 1 1 calc R U . . . C030 C 0.3186(10) 0.2358(9) 0.2835(5) 0.070(4) Uani 1 1 d . . . . . H030 H 0.329594 0.283457 0.279754 0.084 Uiso 1 1 calc R U . . . C031 C 0.6899(12) -0.0221(9) 0.1677(5) 0.076(5) Uani 1 1 d . . . . . C032 C 0.5625(12) 0.4338(9) 0.4647(5) 0.073(4) Uani 1 1 d . . . . . H032 H 0.529043 0.430480 0.490763 0.088 Uiso 1 1 calc R U . . . C034 C 1.0372(12) 0.4088(12) 0.0938(6) 0.085(5) Uani 1 1 d . . . . . H034 H 1.033709 0.419030 0.121043 0.102 Uiso 1 1 calc R U . . . C035 C 1.0529(11) 0.0452(10) 0.3769(6) 0.082(5) Uani 1 1 d . . . . . H035 H 1.076377 0.037857 0.349287 0.098 Uiso 1 1 calc R U . . . C036 C 0.5042(15) 0.7138(9) 0.2060(7) 0.094(5) Uani 1 1 d . . . . . C037 C 0.9906(10) 0.4097(8) 0.2723(5) 0.064(4) Uani 1 1 d . . . . . O038 O 1.1827(10) 0.7274(11) 0.0846(6) 0.136(6) Uani 1 1 d . . . . . C039 C 0.5612(15) 0.2918(11) -0.0189(6) 0.092(6) Uani 1 1 d . . . . . H039 H 0.596755 0.311519 -0.040608 0.111 Uiso 1 1 calc R U . . . C03A C 1.0233(13) 0.1185(13) 0.0983(7) 0.095(6) Uani 1 1 d . . . . . H03A H 1.064097 0.088173 0.079652 0.115 Uiso 1 1 calc R U . . . C03B C 0.2191(10) 0.1548(10) 0.2875(7) 0.086(6) Uani 1 1 d . . . . . H03B H 0.164385 0.147833 0.285773 0.103 Uiso 1 1 calc R U . . . C03C C 0.2853(11) 0.0928(11) 0.2939(6) 0.079(5) Uani 1 1 d . . . . . H03C H 0.273800 0.045275 0.297001 0.095 Uiso 1 1 calc R U . . . C03D C 0.4097(16) 0.1495(12) 0.4695(6) 0.096(6) Uani 1 1 d . . . . . H03D H 0.441393 0.149423 0.490224 0.115 Uiso 1 1 calc R U . . . C03E C 0.5156(16) 0.2436(11) -0.0268(6) 0.093(6) Uani 1 1 d . . . . . H03E H 0.523783 0.226360 -0.053017 0.112 Uiso 1 1 calc R U . . . C03F C 0.6264(13) 0.4720(12) 0.4580(5) 0.086(5) Uani 1 1 d . . . . . H03F H 0.635705 0.494960 0.479983 0.104 Uiso 1 1 calc R U . . . C03G C 0.5239(14) 0.0761(10) 0.1653(8) 0.103(7) Uani 1 1 d . U . . . C03H C 0.3859(11) 0.5565(13) 0.1252(5) 0.081(5) Uani 1 1 d . . . . . H03H H 0.343365 0.528621 0.129722 0.097 Uiso 1 1 calc R U . . . C03I C 0.7909(13) 0.6260(11) 0.1447(6) 0.087(6) Uani 1 1 d . . . . . H03I H 0.808679 0.626450 0.169717 0.105 Uiso 1 1 calc R U . . . C03J C 0.3199(15) 0.1783(12) 0.4756(7) 0.095(6) Uani 1 1 d . . . . . H03J H 0.291303 0.194870 0.501312 0.114 Uiso 1 1 calc R U . . . C03K C 1.0286(14) 0.2386(12) 0.3976(6) 0.091(6) Uani 1 1 d . . . . . H03K H 1.074492 0.203351 0.406205 0.110 Uiso 1 1 calc R U . . . C03L C 0.2658(13) 0.3879(9) 0.1789(6) 0.076(5) Uani 1 1 d . . . . . H03L H 0.214022 0.403814 0.197046 0.092 Uiso 1 1 calc R U . . . C03M C 0.3609(13) 0.6301(13) 0.1281(5) 0.084(6) Uani 1 1 d . . . . . H03M H 0.302250 0.653665 0.133558 0.101 Uiso 1 1 calc R U . . . C03N C 0.4213(10) -0.0374(9) 0.3130(6) 0.074(5) Uani 1 1 d . . . . . C03O C 1.1062(12) 0.0339(13) 0.4061(7) 0.105(8) Uani 1 1 d . . . . . H03O H 1.165923 0.016487 0.398359 0.126 Uiso 1 1 calc R U . . . C03P C 0.4508(13) 0.2395(11) 0.0449(6) 0.085(5) Uani 1 1 d . . . . . H03P H 0.414107 0.219540 0.066030 0.102 Uiso 1 1 calc R U . . . C03Q C 0.9110(11) 0.1308(11) 0.1586(7) 0.096(6) Uani 1 1 d . . . . . H03Q H 0.878298 0.108113 0.180277 0.115 Uiso 1 1 calc R U . . . C03S C 0.4172(14) 0.3512(12) 0.4777(6) 0.091(5) Uani 1 1 d . . . . . C03T C 0.7194(14) 0.6843(9) 0.2711(6) 0.084(5) Uani 1 1 d . . . . . H03T H 0.737664 0.726157 0.276290 0.100 Uiso 1 1 calc R U . . . O03U O 1.0983(17) 0.7569(14) 0.1551(5) 0.177(9) Uani 1 1 d . . . . . C03V C 0.3738(16) 0.5397(11) 0.3964(6) 0.093(6) Uani 1 1 d . . . . . H03V H 0.330575 0.516954 0.411334 0.112 Uiso 1 1 calc R U . . . C03W C 1.0135(11) 0.1918(12) 0.0947(7) 0.088(6) Uani 1 1 d . . . . . H03W H 1.047919 0.212678 0.072926 0.105 Uiso 1 1 calc R U . . . C03X C 1.0860(15) 0.4894(13) 0.2754(7) 0.107(7) Uani 1 1 d . . . . . H03X H 1.128149 0.501404 0.287543 0.129 Uiso 1 1 calc R U . . . C03Y C 0.6332(16) 0.1007(12) 0.0752(6) 0.095(6) Uani 1 1 d . . . . . H03Y H 0.581178 0.084718 0.080166 0.114 Uiso 1 1 calc R U . . . C03Z C 0.5567(13) 0.3133(11) 0.0213(5) 0.085(5) Uani 1 1 d . . . . . H03Z H 0.591588 0.344058 0.026000 0.102 Uiso 1 1 calc R U . . . C040 C 0.8599(13) 0.0151(9) 0.2656(6) 0.084(5) Uani 1 1 d . . . . . H040 H 0.826697 0.031941 0.245083 0.101 Uiso 1 1 calc R U . . . C041 C 0.3354(11) 0.3556(9) 0.1102(5) 0.068(4) Uani 1 1 d . . . . . H041 H 0.331877 0.353303 0.082680 0.082 Uiso 1 1 calc R U . . . C042 C 0.2388(14) 0.6174(13) 0.2280(6) 0.090(6) Uani 1 1 d . . . . . H042 H 0.235342 0.609132 0.201265 0.108 Uiso 1 1 calc R U . . . C043 C 1.0936(11) 0.1398(11) 0.2023(6) 0.083(5) Uani 1 1 d . . . . . H043 H 1.120142 0.102860 0.183942 0.100 Uiso 1 1 calc R U . . . C044 C 0.6774(16) -0.0248(13) 0.3774(7) 0.109(8) Uani 1 1 d . . . . . H044 H 0.718434 0.004567 0.372920 0.131 Uiso 1 1 calc R U . . . C045 C 0.7379(11) 0.5798(11) 0.1403(5) 0.077(5) Uani 1 1 d . . . . . H045 H 0.716838 0.552073 0.163392 0.093 Uiso 1 1 calc R U . . . C046 C 0.4571(15) 0.2210(12) 0.0047(6) 0.094(6) Uani 1 1 d . . . . . H046 H 0.420512 0.192558 -0.000965 0.112 Uiso 1 1 calc R U . . . C047 C 0.9268(13) 0.0779(12) 0.4310(6) 0.096(7) Uani 1 1 d . . . . . H047 H 0.866707 0.088933 0.439431 0.116 Uiso 1 1 calc R U . . . C048 C 0.8938(12) 0.3392(13) 0.3724(6) 0.089(6) Uani 1 1 d . . . . . H048 H 0.846963 0.374024 0.364297 0.107 Uiso 1 1 calc R U . . . C049 C 0.3281(15) 0.3714(13) 0.4793(8) 0.109(6) Uani 1 1 d . . . . . H049 H 0.306843 0.393972 0.455873 0.131 Uiso 1 1 calc R U . . . C04A C 0.5037(13) 0.6067(11) 0.3559(7) 0.087(6) Uani 1 1 d . . . . . H04A H 0.548279 0.628932 0.342042 0.104 Uiso 1 1 calc R U . . . C04B C 0.5955(13) -0.0016(12) 0.4007(6) 0.091(6) Uani 1 1 d . . . . . C04C C 0.9651(14) 0.2761(14) 0.4254(6) 0.099(7) Uani 1 1 d . . . . . H04C H 0.968229 0.268964 0.453288 0.119 Uiso 1 1 calc R U . . . N04D N 1.0169(14) 0.7815(12) 0.0958(6) 0.127(7) Uani 1 1 d . . . . . C04E C 0.2332(11) 0.2270(11) 0.2838(6) 0.084(5) Uani 1 1 d . . . . . H04E H 0.187783 0.268263 0.281530 0.101 Uiso 1 1 calc R U . . . C04F C 0.9901(12) 0.3486(12) 0.0439(6) 0.095(6) Uani 1 1 d . . . . . H04F H 0.957665 0.316319 0.038457 0.114 Uiso 1 1 calc R U . . . C04G C 1.0357(11) 0.1254(12) 0.2389(7) 0.090(6) Uani 1 1 d . . . . . H04G H 1.025153 0.077875 0.245432 0.108 Uiso 1 1 calc R U . . . C04H C 0.4629(13) 0.1400(11) 0.1654(8) 0.100(6) Uani 1 1 d . U . . . H04H H 0.483749 0.183295 0.158639 0.120 Uiso 1 1 calc R U . . . C04I C 1.1090(12) 0.2123(12) 0.1950(6) 0.092(6) Uani 1 1 d . . . . . H04I H 1.148618 0.221976 0.171856 0.111 Uiso 1 1 calc R U . . . C04J C 0.8171(16) 0.6712(15) 0.1120(8) 0.117(8) Uani 1 1 d . . . . . H04J H 0.853947 0.701637 0.114876 0.140 Uiso 1 1 calc R U . . . C04K C 0.5369(16) -0.0481(12) 0.4068(8) 0.107(7) Uani 1 1 d . . . . . H04K H 0.482667 -0.032501 0.423133 0.128 Uiso 1 1 calc R U . . . C04L C 1.0592(16) 0.5323(11) 0.2421(7) 0.099(7) Uani 1 1 d . . . . . H04L H 1.082405 0.573571 0.232103 0.119 Uiso 1 1 calc R U . . . C04M C 0.5467(18) 0.7614(11) 0.1793(8) 0.122(8) Uani 1 1 d . . . . . H04M H 0.607245 0.749942 0.174688 0.147 Uiso 1 1 calc R U . . . C04N C 0.3153(15) 0.1543(13) 0.4071(9) 0.108(7) Uani 1 1 d . . . . . H04N H 0.283848 0.154283 0.386376 0.130 Uiso 1 1 calc R U . . . C04O C 0.6233(18) 0.1451(17) 0.4767(8) 0.127(8) Uani 1 1 d . U . . . H04O H 0.603020 0.189688 0.462384 0.152 Uiso 1 1 calc R U . . . C04P C 0.7888(16) 0.6734(12) 0.0721(7) 0.108(8) Uani 1 1 d . . . . . H04P H 0.800276 0.708127 0.050629 0.129 Uiso 1 1 calc R U . . . C04Q C 0.9088(12) -0.0542(11) 0.2643(7) 0.095(6) Uani 1 1 d . . . . . H04Q H 0.908058 -0.084578 0.243734 0.114 Uiso 1 1 calc R U . . . C04S C 0.7873(13) 0.1481(12) 0.0612(6) 0.093(6) Uani 1 1 d . . . . . H04S H 0.838526 0.165376 0.055896 0.111 Uiso 1 1 calc R U . . . C04U C 0.6917(17) -0.0591(11) 0.2093(7) 0.121(9) Uani 1 1 d . . . . . H04U H 0.666485 -0.031351 0.232223 0.145 Uiso 1 1 calc R U . . . C04W C 0.6506(13) 0.0154(13) 0.4826(6) 0.094(6) Uani 1 1 d . U . . . H04W H 0.647395 -0.028584 0.472166 0.112 Uiso 1 1 calc R U . . . C04X C 0.4654(13) -0.0972(11) 0.2899(7) 0.092(6) Uani 1 1 d . . . . . H04X H 0.505304 -0.089754 0.266389 0.111 Uiso 1 1 calc R U . . . C04Y C 0.2721(17) 0.1828(14) 0.4446(7) 0.107(7) Uani 1 1 d . . . . . H04Y H 0.212810 0.204291 0.448650 0.128 Uiso 1 1 calc R U . . . C04Z C 0.4138(17) 0.7340(12) 0.2175(8) 0.112(6) Uani 1 1 d . . . . . H04Z H 0.381235 0.705736 0.236077 0.134 Uiso 1 1 calc R U . . . C050 C 0.2058(13) 0.7001(11) 0.2816(7) 0.095(6) Uani 1 1 d . . . . . H050 H 0.177669 0.746104 0.292079 0.114 Uiso 1 1 calc R U . . . C051 C 0.4515(15) -0.1688(11) 0.3012(7) 0.098(7) Uani 1 1 d . . . . . H051 H 0.484321 -0.208913 0.286101 0.118 Uiso 1 1 calc R U . . . C052 C 0.7631(12) 0.6113(9) 0.2831(6) 0.080(5) Uani 1 1 d . . . . . H052 H 0.811191 0.604694 0.295927 0.095 Uiso 1 1 calc R U . . . C053 C 0.9978(13) 0.5144(11) 0.2234(7) 0.095(7) Uani 1 1 d . . . . . H053 H 0.978755 0.543987 0.201158 0.114 Uiso 1 1 calc R U . . . C054 C 0.9811(13) 0.0712(14) 0.4604(7) 0.118(9) Uani 1 1 d . . . . . H054 H 0.957222 0.081749 0.487642 0.142 Uiso 1 1 calc R U . . . C055 C 0.6633(16) 0.1241(14) 0.0372(7) 0.105(7) Uani 1 1 d . . . . . H055 H 0.631691 0.125349 0.016283 0.126 Uiso 1 1 calc R U . . . C056 C 0.7398(17) 0.1461(14) 0.0286(6) 0.109(8) Uani 1 1 d . . . . . H056 H 0.761944 0.160069 0.001706 0.131 Uiso 1 1 calc R U . . . C057 C 0.3787(16) 0.1495(14) 0.1737(9) 0.120(7) Uani 1 1 d . U . . . H057 H 0.343062 0.197105 0.172358 0.144 Uiso 1 1 calc R U . . . C058 C 0.7480(19) -0.0618(12) 0.1383(7) 0.129(10) Uani 1 1 d . . . . . H058 H 0.756776 -0.041977 0.111266 0.155 Uiso 1 1 calc R U . . . C059 C 0.3907(14) -0.1800(12) 0.3337(8) 0.104(7) Uani 1 1 d . . . . . H059 H 0.381314 -0.227683 0.341111 0.125 Uiso 1 1 calc R U . . . C05A C 0.7820(16) -0.1669(14) 0.1860(8) 0.115(8) Uani 1 1 d . . . . . H05A H 0.811247 -0.215890 0.191088 0.138 Uiso 1 1 calc R U . . . C05B C 0.2648(14) 0.3806(10) 0.1362(6) 0.081(5) Uani 1 1 d . . . . . H05B H 0.211887 0.394308 0.126883 0.097 Uiso 1 1 calc R U . . . C05C C 1.0870(17) 0.4455(16) 0.0630(9) 0.133(10) Uani 1 1 d . . . . . H05C H 1.120426 0.475937 0.069514 0.160 Uiso 1 1 calc R U . . . C05F C 0.485(2) 0.6063(14) 0.3968(9) 0.118(9) Uani 1 1 d . . . . . H05F H 0.515435 0.627955 0.411447 0.142 Uiso 1 1 calc R U . . . C05G C 0.4888(17) 0.0120(12) 0.1814(10) 0.133(8) Uani 1 1 d . U . . . H05G H 0.524964 -0.034600 0.185445 0.159 Uiso 1 1 calc R U . . . C05H C 0.3579(12) -0.0475(11) 0.3458(7) 0.095(6) Uani 1 1 d . . . . . H05H H 0.325925 -0.007128 0.360874 0.114 Uiso 1 1 calc R U . . . C05I C 0.3413(15) -0.1193(11) 0.3567(7) 0.106(7) Uani 1 1 d . . . . . H05I H 0.298046 -0.126406 0.378788 0.127 Uiso 1 1 calc R U . . . C05J C 0.6981(18) 0.0761(17) 0.5281(9) 0.128(9) Uani 1 1 d . U . . . H05J H 0.729388 0.072719 0.549321 0.154 Uiso 1 1 calc R U . . . C05L C 1.0853(19) 0.4354(16) 0.0217(8) 0.130(10) Uani 1 1 d . . . . . H05L H 1.116989 0.460345 0.000700 0.156 Uiso 1 1 calc R U . . . C05M C 0.269(2) 0.3595(19) 0.5144(8) 0.145(9) Uani 1 1 d . . . . . H05M H 0.209266 0.373055 0.515083 0.174 Uiso 1 1 calc R U . . . C05N C 0.2000(13) 0.6871(18) 0.2440(8) 0.119(9) Uani 1 1 d . . . . . H05N H 0.169841 0.724710 0.227954 0.142 Uiso 1 1 calc R U . . . C05O C 1.0336(18) 0.3854(17) 0.0115(7) 0.126(10) Uani 1 1 d . . . . . H05O H 1.030704 0.379205 -0.015634 0.152 Uiso 1 1 calc R U . . . C37 C 0.4452(18) 0.3171(12) 0.5117(6) 0.107(6) Uani 1 1 d . . . . . H37 H 0.504712 0.297987 0.510328 0.128 Uiso 1 1 calc R U . . . C41 C 0.305(3) 0.3263(18) 0.5482(10) 0.151(10) Uani 1 1 d . . . . . H41 H 0.266556 0.315607 0.571724 0.182 Uiso 1 1 calc R U . . . C48 C 0.1112(8) 0.4914(9) 0.4023(5) 0.150(13) Uani 1 1 d G . . . . H48 H 0.063466 0.525206 0.415413 0.180 Uiso 1 1 calc R U . . . C04V C 0.1138(8) 0.4153(10) 0.4075(5) 0.140(11) Uani 1 1 d G . . . . H04V H 0.067779 0.398207 0.424082 0.168 Uiso 1 1 calc R U . . . C04R C 0.1851(9) 0.3647(7) 0.3880(5) 0.115(8) Uani 1 1 d G . . . . H04R H 0.186875 0.313820 0.391448 0.138 Uiso 1 1 calc R U . . . C033 C 0.2539(7) 0.3903(6) 0.3632(4) 0.086(5) Uani 1 1 d G . . . . H033 H 0.301657 0.356431 0.350145 0.103 Uiso 1 1 calc R U . . . C03R C 0.2513(6) 0.4663(6) 0.3580(3) 0.072(5) Uani 1 1 d G . . . . C34 C 0.1800(9) 0.5169(6) 0.3776(4) 0.113(8) Uani 1 1 d G . . . . H34 H 0.178250 0.567818 0.374109 0.135 Uiso 1 1 calc R U . . . C53 C 0.388(2) 0.3084(18) 0.5501(8) 0.148(10) Uani 1 1 d . . . . . H53 H 0.409019 0.291512 0.574462 0.178 Uiso 1 1 calc R U . . . C4 C 1.0747(18) 0.6512(16) 0.1238(9) 0.120(8) Uani 1 1 d . U . . . C7 C 1.011(2) 0.8995(14) 0.0419(8) 0.117(8) Uani 1 1 d . . . . . C6 C 1.0702(15) 0.0489(16) 0.4484(7) 0.123(9) Uani 1 1 d . . . . . H6 H 1.106841 0.043471 0.467544 0.148 Uiso 1 1 calc R U . . . C1 C 0.3459(15) 0.0928(13) 0.1836(11) 0.140(9) Uani 1 1 d . U . . . H1 H 0.286025 0.098352 0.186190 0.168 Uiso 1 1 calc R U . . . C9 C 0.8950(15) 0.3255(15) 0.4123(7) 0.108(7) Uani 1 1 d . . . . . H9 H 0.848635 0.349078 0.431394 0.130 Uiso 1 1 calc R U . . . C11 C 0.420(3) 0.5734(14) 0.4167(8) 0.136(11) Uani 1 1 d . . . . . H11 H 0.405614 0.573864 0.445273 0.163 Uiso 1 1 calc R U . . . C24 C 0.421(3) 0.8479(17) 0.1712(15) 0.217(16) Uani 1 1 d . . . . . H24 H 0.392817 0.894537 0.161600 0.261 Uiso 1 1 calc R U . . . C25 C 0.3971(19) 0.0229(15) 0.1906(11) 0.155(10) Uani 1 1 d . U . . . H25 H 0.371416 -0.016670 0.201377 0.186 Uiso 1 1 calc R U . . . C31 C 0.377(2) 0.8038(13) 0.1972(11) 0.167(10) Uani 1 1 d . . . . . H31 H 0.316427 0.819757 0.202533 0.200 Uiso 1 1 calc R U . . . C33 C 0.728(2) -0.1307(13) 0.2147(9) 0.146(12) Uani 1 1 d . . . . . H33 H 0.714613 -0.155395 0.240118 0.176 Uiso 1 1 calc R U . . . C38 C 0.507(3) 0.8231(16) 0.1597(15) 0.225(17) Uani 1 1 d . . . . . H38 H 0.537802 0.847935 0.138440 0.270 Uiso 1 1 calc R U . . . C39 C 0.795(2) -0.1330(15) 0.1489(9) 0.173(16) Uani 1 1 d . . . . . H39 H 0.837530 -0.157961 0.128719 0.207 Uiso 1 1 calc R U . . . C12 C 0.690(2) 0.0132(19) 0.5155(9) 0.141(10) Uani 1 1 d . U . . . H12 H 0.711642 -0.032191 0.528985 0.169 Uiso 1 1 calc R U . . . C14 C 0.696(3) -0.0965(17) 0.3604(10) 0.171(16) Uani 1 1 d . . . . . H14 H 0.749579 -0.112298 0.343697 0.206 Uiso 1 1 calc R U . . . C5 C 0.640(3) -0.1419(15) 0.3673(10) 0.145(11) Uani 1 1 d . . . . . H5 H 0.656745 -0.189562 0.357529 0.174 Uiso 1 1 calc R U . . . C26 C 0.6640(18) 0.1471(16) 0.5125(8) 0.123(8) Uani 1 1 d . U . . . H26 H 0.666493 0.190791 0.523411 0.148 Uiso 1 1 calc R U . . . C27 C 0.556(2) -0.1150(19) 0.3901(10) 0.144(10) Uani 1 1 d . . . . . H27 H 0.513451 -0.143131 0.393387 0.172 Uiso 1 1 calc R U . . . Au1 Au 0.6664(3) 0.13759(10) 0.20976(4) 0.0653(6) Uani 0.777(13) 1 d . . P A 1 S1 S 1.0380(8) 0.2484(7) 0.5435(4) 0.193(4) Uani 1 1 d D U . . . O11 O 1.090(2) 0.2547(19) 0.5020(7) 0.240(9) Uani 1 1 d D U . . . O38 O 1.005(2) 0.3160(16) 0.5667(11) 0.264(10) Uani 1 1 d D U . . . F17 F 1.1362(19) 0.1119(17) 0.5496(9) 0.252(8) Uani 1 1 d D U . . . F19 F 1.183(2) 0.2026(17) 0.5731(9) 0.249(8) Uani 1 1 d D U . . . F47 F 1.072(2) 0.1621(18) 0.6083(10) 0.262(8) Uani 1 1 d D U . . . C2 C 1.113(2) 0.1746(16) 0.5692(10) 0.252(7) Uani 1 1 d D U . . . S2 S 0.8787(13) 0.2165(12) 0.5748(7) 0.308(7) Uani 1 1 d D U . . . N16 N 0.9575(18) 0.219(2) 0.5380(10) 0.245(8) Uani 1 1 d D U . . . O8 O 0.905(2) 0.235(2) 0.6099(9) 0.254(10) Uani 1 1 d D U . . . O13 O 0.837(2) 0.1581(18) 0.5658(11) 0.252(10) Uani 1 1 d D U . . . C3 C 0.7944(17) 0.2900(15) 0.5552(8) 0.314(9) Uani 1 1 d D U . . . F1 F 0.7214(15) 0.2850(19) 0.5832(10) 0.329(10) Uani 1 1 d D U . . . F59 F 0.795(2) 0.2788(19) 0.5155(8) 0.324(10) Uani 1 1 d D U . . . F60 F 0.820(2) 0.3549(13) 0.5556(11) 0.345(10) Uani 1 1 d D 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 Au2 0.0494(3) 0.0543(3) 0.0471(3) 0.0144(2) -0.0171(2) -0.0203(2) Au02 0.0549(3) 0.0573(3) 0.0467(3) 0.0143(2) -0.0163(2) -0.0248(3) Au03 0.0556(3) 0.0530(3) 0.0534(3) 0.0135(2) -0.0215(3) -0.0229(3) Au04 0.0525(3) 0.0552(3) 0.0578(3) 0.0148(3) -0.0199(3) -0.0224(3) Au05 0.0479(3) 0.0569(3) 0.0612(3) 0.0158(3) -0.0157(3) -0.0221(3) Au06 0.0528(3) 0.0592(3) 0.0561(3) 0.0162(3) -0.0203(3) -0.0183(3) Au07 0.0467(3) 0.0598(3) 0.0684(4) 0.0174(3) -0.0176(3) -0.0221(3) Au08 0.0515(3) 0.0633(4) 0.0567(3) 0.0100(3) -0.0110(3) -0.0250(3) Au09 0.0585(3) 0.0593(3) 0.0580(3) 0.0089(3) -0.0231(3) -0.0164(3) Au0A 0.0501(3) 0.0733(4) 0.0684(4) 0.0187(3) -0.0227(3) -0.0242(3) Au0B 0.0740(4) 0.0660(4) 0.0510(3) 0.0178(3) -0.0200(3) -0.0205(3) Au0C 0.0563(4) 0.0713(4) 0.0663(4) 0.0028(3) -0.0146(3) -0.0143(3) Au 0.132(11) 0.0432(17) 0.0464(18) 0.0140(12) -0.027(3) -0.029(2) Au0E 0.1303(7) 0.1027(6) 0.0644(4) 0.0314(4) -0.0256(4) -0.0683(5) P00F 0.050(2) 0.075(2) 0.064(2) 0.0213(18) -0.0192(17) -0.0290(18) P00G 0.068(2) 0.065(2) 0.0510(19) 0.0159(16) -0.0204(17) -0.0293(18) P00H 0.063(2) 0.069(2) 0.056(2) 0.0103(18) -0.0163(18) -0.0056(19) P00I 0.087(3) 0.053(2) 0.070(2) 0.0034(18) 0.006(2) -0.027(2) P00J 0.090(3) 0.085(3) 0.063(2) 0.033(2) -0.017(2) -0.034(2) S00K 0.097(4) 0.086(3) 0.093(3) 0.018(3) -0.008(3) -0.031(3) S00L 0.131(5) 0.109(4) 0.106(4) 0.021(3) -0.043(4) -0.034(4) C00N 0.044(6) 0.056(6) 0.063(8) 0.004(6) -0.019(5) -0.022(5) C00O 0.056(7) 0.065(8) 0.045(6) 0.019(5) -0.023(5) -0.026(6) C00P 0.059(7) 0.055(7) 0.050(5) 0.013(5) -0.026(5) -0.015(5) C00Q 0.053(8) 0.084(11) 0.053(8) 0.015(7) -0.027(7) -0.027(7) C00R 0.035(7) 0.061(8) 0.065(9) 0.017(7) -0.024(6) -0.023(6) O00S 0.122(11) 0.099(10) 0.073(8) 0.003(7) -0.011(8) -0.025(8) C00T 0.047(8) 0.083(11) 0.082(11) 0.027(9) -0.031(8) -0.028(8) C00U 0.066(9) 0.044(7) 0.055(8) 0.010(6) -0.015(7) -0.020(6) C00V 0.078(10) 0.043(7) 0.051(8) 0.014(6) -0.003(7) -0.019(7) C00W 0.040(7) 0.064(8) 0.045(7) 0.012(6) -0.017(6) -0.010(6) C00X 0.077(11) 0.062(9) 0.077(10) 0.004(8) -0.009(9) -0.037(8) C00Y 0.068(9) 0.053(8) 0.065(9) 0.019(7) -0.031(8) -0.031(7) C00Z 0.065(8) 0.058(6) 0.055(7) 0.013(6) -0.023(6) -0.028(5) C010 0.069(10) 0.079(10) 0.051(8) 0.011(7) -0.015(7) -0.029(8) C011 0.077(9) 0.076(9) 0.052(6) 0.008(6) -0.014(6) -0.023(7) C012 0.040(7) 0.050(7) 0.064(8) 0.019(6) -0.013(6) -0.016(6) C013 0.069(9) 0.057(8) 0.058(8) 0.009(7) -0.032(8) -0.016(7) C014 0.067(10) 0.093(12) 0.043(8) 0.008(7) -0.013(7) -0.018(9) C015 0.086(12) 0.082(12) 0.076(11) 0.022(9) -0.019(9) -0.051(10) C016 0.069(9) 0.072(9) 0.054(6) 0.012(6) -0.001(6) -0.026(7) C017 0.103(12) 0.046(7) 0.046(7) 0.007(6) -0.027(8) -0.027(8) C018 0.051(6) 0.057(6) 0.043(6) 0.015(5) -0.008(5) -0.029(5) C019 0.045(7) 0.076(10) 0.063(9) 0.025(7) -0.022(7) -0.026(7) C01A 0.041(8) 0.078(11) 0.084(11) -0.015(8) -0.019(8) -0.018(7) C01B 0.054(9) 0.053(9) 0.100(12) 0.039(9) -0.021(8) -0.018(7) C01C 0.065(8) 0.048(7) 0.055(6) 0.006(5) -0.009(6) -0.023(6) F01D 0.198(16) 0.096(9) 0.134(11) 0.035(8) -0.040(11) -0.033(9) C01E 0.083(11) 0.060(9) 0.075(11) 0.002(8) 0.002(9) -0.023(8) C01F 0.063(9) 0.051(8) 0.072(9) 0.020(7) -0.028(8) -0.026(7) C01G 0.067(8) 0.049(6) 0.073(9) 0.015(6) -0.030(7) -0.016(5) C01H 0.090(12) 0.074(10) 0.050(8) 0.022(7) -0.017(8) -0.027(9) O01I 0.088(10) 0.122(12) 0.169(15) 0.038(11) -0.034(10) -0.048(9) C01J 0.076(9) 0.054(6) 0.078(10) 0.010(6) -0.028(7) -0.020(6) C01K 0.064(8) 0.086(10) 0.061(7) 0.010(7) -0.027(6) -0.030(7) C01L 0.065(9) 0.073(10) 0.057(9) 0.016(7) -0.007(7) -0.003(8) C01M 0.057(9) 0.073(11) 0.075(10) 0.024(8) -0.006(8) -0.016(8) C01N 0.034(7) 0.055(9) 0.101(12) 0.028(9) -0.012(7) -0.010(6) C01O 0.087(9) 0.065(9) 0.057(6) 0.010(6) -0.004(6) -0.024(7) C01P 0.074(10) 0.067(10) 0.067(10) -0.002(8) -0.010(8) -0.015(8) C01Q 0.062(9) 0.062(9) 0.072(10) 0.037(8) -0.013(8) -0.019(7) C01R 0.078(11) 0.077(11) 0.062(10) -0.005(8) -0.025(8) -0.012(9) C01S 0.056(9) 0.058(9) 0.085(11) 0.003(8) -0.020(8) -0.009(7) F01T 0.139(13) 0.126(12) 0.174(15) -0.005(10) -0.036(11) -0.070(10) C01U 0.114(15) 0.091(13) 0.072(11) 0.020(9) -0.010(10) -0.047(12) C01V 0.041(7) 0.039(7) 0.108(12) 0.009(7) -0.007(7) -0.017(6) C01W 0.095(10) 0.049(6) 0.074(9) 0.010(6) -0.037(8) -0.026(6) F01X 0.154(11) 0.134(10) 0.167(12) 0.004(9) -0.036(10) -0.052(9) C01Y 0.056(8) 0.057(8) 0.063(8) 0.021(6) -0.024(7) -0.032(7) C01Z 0.056(9) 0.087(11) 0.053(8) 0.017(7) -0.022(7) -0.033(8) C020 0.064(9) 0.062(9) 0.082(11) 0.005(8) -0.005(8) -0.029(8) C021 0.094(13) 0.093(13) 0.053(9) -0.003(8) -0.013(9) -0.033(10) C022 0.053(9) 0.087(12) 0.068(10) 0.011(8) -0.009(7) -0.015(8) C023 0.058(9) 0.079(10) 0.053(8) 0.015(7) -0.008(7) -0.024(8) C024 0.045(8) 0.070(10) 0.096(12) 0.014(8) -0.038(8) -0.013(7) C025 0.084(12) 0.088(12) 0.063(10) 0.016(8) -0.009(8) -0.036(10) C026 0.071(9) 0.070(8) 0.072(9) 0.012(7) -0.034(7) -0.039(7) C027 0.088(12) 0.091(12) 0.062(9) 0.030(8) -0.036(9) -0.050(10) C028 0.083(11) 0.048(8) 0.080(11) 0.010(7) -0.036(9) -0.027(8) C02A 0.086(12) 0.091(13) 0.068(11) -0.006(9) -0.026(9) -0.008(11) C02B 0.080(12) 0.074(11) 0.093(13) -0.033(10) -0.010(10) -0.015(9) C02C 0.118(13) 0.050(7) 0.106(13) 0.001(8) -0.059(11) -0.022(8) C02D 0.059(9) 0.058(8) 0.071(9) 0.005(7) -0.032(8) -0.029(7) C02E 0.074(11) 0.079(11) 0.065(9) 0.040(8) -0.028(8) -0.024(9) C02F 0.116(16) 0.090(13) 0.055(10) 0.018(9) -0.023(10) -0.027(12) F02G 0.129(11) 0.233(19) 0.142(12) 0.112(13) -0.025(10) -0.079(12) C02H 0.109(16) 0.088(13) 0.060(10) 0.030(9) -0.023(10) -0.006(12) C02I 0.075(10) 0.060(9) 0.064(9) -0.002(7) -0.009(8) -0.022(8) C02J 0.085(13) 0.080(12) 0.079(12) -0.009(9) -0.014(10) 0.010(10) C02K 0.047(8) 0.074(10) 0.087(12) 0.030(8) -0.016(8) -0.014(7) C02L 0.087(11) 0.066(9) 0.042(7) 0.014(6) -0.022(7) -0.020(8) C02M 0.068(9) 0.102(12) 0.068(7) 0.005(7) -0.025(6) -0.040(8) F02N 0.141(13) 0.118(11) 0.172(15) -0.018(10) 0.002(11) -0.017(9) F02O 0.145(12) 0.134(12) 0.177(15) 0.059(10) -0.063(11) -0.035(10) C02P 0.067(10) 0.074(10) 0.069(10) 0.011(8) 0.009(8) -0.024(8) C02Q 0.093(13) 0.123(15) 0.080(11) 0.050(11) -0.039(10) -0.079(12) C02R 0.098(13) 0.064(10) 0.074(11) 0.009(8) -0.004(10) -0.038(9) C02S 0.078(12) 0.054(10) 0.125(16) 0.015(11) -0.032(11) 0.003(9) C02T 0.073(11) 0.058(10) 0.123(16) 0.028(11) -0.007(11) -0.012(9) C02U 0.057(9) 0.084(11) 0.079(11) 0.015(9) -0.022(8) -0.023(8) C02V 0.081(12) 0.076(12) 0.109(15) 0.010(10) -0.032(11) -0.016(10) C02W 0.087(13) 0.078(12) 0.087(13) 0.024(9) -0.026(11) -0.020(10) C02X 0.103(9) 0.095(9) 0.092(9) -0.002(8) -0.025(8) -0.024(8) C02Y 0.051(8) 0.084(11) 0.086(11) 0.029(9) -0.006(8) -0.025(8) C02Z 0.070(11) 0.099(13) 0.084(12) 0.006(10) -0.003(9) -0.050(10) C030 0.057(9) 0.065(10) 0.092(12) 0.018(8) -0.025(8) -0.023(7) C031 0.088(12) 0.050(8) 0.078(11) 0.000(8) 0.016(9) -0.019(8) C032 0.092(11) 0.075(10) 0.054(7) 0.007(6) -0.014(7) -0.026(8) C034 0.073(11) 0.114(15) 0.076(11) 0.025(10) -0.017(9) -0.044(11) C035 0.059(10) 0.094(13) 0.097(13) 0.037(10) -0.030(9) -0.030(9) C036 0.136(11) 0.049(7) 0.128(14) 0.011(8) -0.091(11) -0.030(7) C037 0.058(9) 0.062(9) 0.076(10) 0.021(7) -0.018(8) -0.028(7) O038 0.079(10) 0.177(17) 0.158(15) 0.025(13) -0.032(10) -0.049(10) C039 0.123(16) 0.089(13) 0.074(12) 0.029(10) -0.040(11) -0.034(12) C03A 0.073(12) 0.104(16) 0.103(15) -0.014(12) 0.003(11) -0.019(11) C03B 0.043(8) 0.075(11) 0.140(17) 0.006(11) -0.035(10) -0.002(8) C03C 0.065(10) 0.091(13) 0.092(12) -0.006(10) -0.011(9) -0.039(9) C03D 0.117(18) 0.114(16) 0.075(12) 0.015(11) -0.017(12) -0.068(14) C03E 0.151(19) 0.081(12) 0.072(11) 0.019(9) -0.053(13) -0.056(13) C03F 0.107(12) 0.106(13) 0.060(7) -0.005(8) -0.020(7) -0.047(10) C03G 0.092(12) 0.050(9) 0.160(17) 0.004(10) 0.015(12) -0.036(9) C03H 0.052(10) 0.123(17) 0.069(11) 0.022(10) -0.021(8) -0.025(10) C03I 0.103(14) 0.103(14) 0.081(12) 0.016(10) -0.049(11) -0.054(12) C03J 0.098(16) 0.101(15) 0.082(13) -0.011(11) -0.006(12) -0.020(12) C03K 0.090(13) 0.104(14) 0.082(13) 0.035(11) -0.040(11) -0.021(11) C03L 0.096(13) 0.050(9) 0.091(12) 0.007(8) -0.015(10) -0.036(9) C03M 0.072(11) 0.106(15) 0.061(10) 0.016(10) -0.016(9) 0.002(11) C03N 0.050(9) 0.064(10) 0.108(13) 0.008(9) -0.009(9) -0.023(8) C03O 0.055(10) 0.141(19) 0.121(17) 0.057(14) -0.047(11) -0.028(11) C03P 0.096(13) 0.095(13) 0.079(12) 0.009(10) -0.039(10) -0.035(11) C03Q 0.043(9) 0.092(14) 0.148(19) 0.003(13) -0.008(10) -0.017(9) C03S 0.109(9) 0.094(13) 0.071(7) -0.004(8) 0.011(8) -0.046(10) C03T 0.123(13) 0.061(7) 0.090(12) 0.013(8) -0.056(10) -0.043(8) O03U 0.24(3) 0.22(2) 0.084(12) 0.013(13) -0.057(14) -0.058(19) C03V 0.126(17) 0.082(13) 0.077(12) 0.009(10) -0.039(12) -0.022(12) C03W 0.055(10) 0.092(14) 0.109(15) -0.006(11) 0.002(10) -0.015(9) C03X 0.101(15) 0.123(18) 0.110(16) 0.013(14) -0.002(13) -0.072(14) C03Y 0.121(17) 0.118(17) 0.057(11) -0.004(10) -0.030(11) -0.040(13) C03Z 0.111(15) 0.085(12) 0.057(10) 0.022(8) -0.035(10) -0.014(11) C040 0.094(13) 0.051(9) 0.095(13) 0.018(9) -0.001(10) -0.015(9) C041 0.076(11) 0.070(10) 0.067(10) 0.016(8) -0.043(9) -0.017(8) C042 0.086(13) 0.113(16) 0.070(11) 0.031(11) -0.022(10) -0.027(12) C043 0.062(10) 0.081(12) 0.108(14) -0.019(10) -0.009(10) -0.015(9) C044 0.112(17) 0.103(17) 0.095(14) 0.042(12) -0.013(13) -0.012(13) C045 0.081(11) 0.102(13) 0.066(10) 0.020(9) -0.032(9) -0.049(10) C046 0.122(17) 0.103(15) 0.086(13) 0.007(11) -0.060(13) -0.056(13) C047 0.087(12) 0.140(17) 0.078(12) 0.064(12) -0.046(10) -0.061(12) C048 0.063(11) 0.134(17) 0.072(11) 0.009(11) -0.031(9) -0.015(11) C049 0.100(9) 0.111(15) 0.118(13) -0.031(11) 0.030(9) -0.054(11) C04A 0.082(12) 0.087(13) 0.097(14) -0.012(11) -0.055(11) 0.005(10) C04B 0.086(13) 0.090(13) 0.090(13) 0.028(10) -0.014(11) -0.022(11) C04C 0.092(14) 0.144(19) 0.062(11) 0.031(12) -0.022(11) -0.037(14) N04D 0.118(15) 0.133(17) 0.117(15) 0.028(12) -0.027(12) -0.009(13) C04E 0.054(9) 0.086(12) 0.116(15) 0.024(11) -0.024(9) -0.030(9) C04F 0.072(12) 0.106(15) 0.092(14) 0.033(11) 0.002(10) -0.021(10) C04G 0.048(9) 0.093(14) 0.122(16) 0.020(12) -0.017(10) -0.014(9) C04H 0.079(12) 0.058(10) 0.160(17) -0.010(11) -0.024(12) -0.004(9) C04I 0.069(11) 0.105(15) 0.086(13) 0.014(11) 0.009(10) -0.010(11) C04J 0.104(17) 0.14(2) 0.120(19) -0.024(16) -0.003(14) -0.068(16) C04K 0.112(17) 0.068(13) 0.131(19) 0.006(12) -0.017(14) -0.009(12) C04L 0.120(17) 0.068(12) 0.118(17) 0.006(11) -0.005(14) -0.055(12) C04M 0.167(15) 0.067(11) 0.17(2) 0.046(11) -0.112(15) -0.051(11) C04N 0.092(16) 0.103(16) 0.15(2) 0.018(15) -0.044(15) -0.045(13) C04O 0.129(11) 0.128(12) 0.120(11) 0.003(9) -0.028(9) -0.022(9) C04P 0.15(2) 0.102(15) 0.088(14) -0.015(11) 0.017(14) -0.082(15) C04Q 0.073(12) 0.076(13) 0.133(18) -0.008(12) -0.017(12) -0.008(10) C04S 0.073(12) 0.113(16) 0.090(13) 0.026(11) -0.010(10) -0.034(11) C04U 0.16(2) 0.058(11) 0.105(16) 0.007(10) 0.021(15) 0.006(12) C04W 0.094(9) 0.101(9) 0.086(9) 0.018(7) -0.029(7) -0.023(7) C04X 0.083(12) 0.084(13) 0.105(14) 0.020(11) 0.001(11) -0.035(11) C04Y 0.106(17) 0.114(18) 0.095(16) -0.012(13) -0.014(14) -0.014(13) C04Z 0.135(11) 0.073(11) 0.135(17) -0.005(10) -0.079(13) 0.006(10) C050 0.092(14) 0.069(11) 0.114(17) 0.017(11) -0.027(12) 0.002(10) C051 0.109(15) 0.070(12) 0.120(16) -0.029(11) 0.008(13) -0.042(11) C052 0.092(11) 0.073(8) 0.097(12) 0.021(8) -0.053(10) -0.045(7) C053 0.082(12) 0.093(13) 0.112(15) 0.053(11) -0.020(11) -0.042(11) C054 0.072(13) 0.16(2) 0.117(17) 0.078(16) -0.027(12) -0.038(13) C055 0.100(17) 0.122(19) 0.098(16) -0.028(14) -0.027(13) -0.019(14) C056 0.121(19) 0.121(18) 0.066(12) 0.019(11) -0.016(12) -0.001(15) C057 0.087(13) 0.095(14) 0.19(2) -0.005(14) -0.027(14) -0.040(11) C058 0.18(2) 0.069(13) 0.098(15) 0.020(11) 0.025(16) 0.005(14) C059 0.096(15) 0.080(13) 0.140(19) 0.002(13) -0.001(14) -0.046(12) C05A 0.110(17) 0.093(16) 0.121(19) 0.020(14) -0.001(15) -0.011(13) C05B 0.088(13) 0.076(11) 0.092(13) 0.004(10) -0.039(11) -0.030(10) C05C 0.117(19) 0.17(3) 0.12(2) 0.035(18) -0.001(16) -0.092(18) C05F 0.16(3) 0.082(15) 0.13(2) -0.005(15) -0.09(2) -0.013(15) C05G 0.112(15) 0.061(11) 0.22(2) 0.028(13) -0.016(16) -0.040(11) C05H 0.077(12) 0.069(11) 0.129(17) 0.006(11) 0.018(11) -0.031(9) C05I 0.113(16) 0.065(12) 0.126(17) 0.011(11) 0.024(13) -0.035(11) C05J 0.133(12) 0.133(12) 0.123(11) -0.001(9) -0.042(9) -0.029(9) C05L 0.14(2) 0.14(2) 0.104(19) 0.043(16) 0.006(16) -0.056(18) C05M 0.153(16) 0.19(3) 0.112(14) -0.059(15) 0.047(12) -0.107(18) C05N 0.061(12) 0.20(3) 0.095(16) 0.031(17) -0.041(11) -0.022(15) C05O 0.13(2) 0.15(2) 0.077(14) 0.035(14) -0.001(13) -0.003(17) C37 0.179(15) 0.093(13) 0.065(8) 0.008(8) -0.005(9) -0.083(13) C41 0.210(19) 0.15(2) 0.115(14) -0.044(14) 0.038(16) -0.12(2) C48 0.093(17) 0.16(3) 0.15(2) 0.07(2) 0.022(15) 0.003(16) C04V 0.062(13) 0.21(3) 0.13(2) 0.03(2) 0.017(13) -0.028(16) C04R 0.092(15) 0.16(2) 0.107(16) 0.051(15) -0.031(13) -0.072(16) C033 0.067(11) 0.099(14) 0.089(13) 0.009(10) -0.003(9) -0.027(10) C03R 0.067(10) 0.085(11) 0.054(9) 0.020(8) -0.014(7) -0.005(8) C34 0.076(12) 0.124(17) 0.095(14) 0.044(12) 0.012(11) 0.019(12) C53 0.22(2) 0.16(2) 0.085(11) -0.012(13) 0.018(14) -0.12(2) C4 0.116(11) 0.130(11) 0.110(11) 0.014(9) -0.029(9) -0.024(9) C7 0.17(3) 0.090(16) 0.090(16) 0.027(13) -0.031(17) -0.031(18) C6 0.095(16) 0.18(2) 0.099(16) 0.073(16) -0.042(13) -0.049(16) C1 0.076(13) 0.081(13) 0.26(2) -0.003(16) -0.019(15) -0.021(11) C9 0.089(14) 0.15(2) 0.080(13) 0.018(13) -0.023(11) -0.020(14) C11 0.23(4) 0.086(16) 0.092(17) -0.004(13) -0.07(2) -0.007(19) C24 0.25(2) 0.094(18) 0.38(4) 0.09(2) -0.25(3) -0.061(16) C25 0.118(17) 0.098(15) 0.25(2) 0.013(17) -0.001(18) -0.059(14) C31 0.23(2) 0.069(13) 0.24(3) 0.004(14) -0.17(2) -0.004(13) C33 0.19(3) 0.076(15) 0.14(2) 0.038(14) 0.03(2) -0.018(16) C38 0.24(2) 0.103(18) 0.41(5) 0.14(2) -0.24(3) -0.106(17) C39 0.19(3) 0.108(19) 0.14(2) 0.025(17) 0.08(2) 0.026(19) C12 0.148(13) 0.144(13) 0.132(12) -0.001(9) -0.029(9) -0.034(9) C14 0.22(4) 0.084(19) 0.16(3) 0.034(18) 0.03(3) -0.01(2) C5 0.20(3) 0.076(16) 0.14(2) -0.002(16) -0.02(2) 0.00(2) C26 0.133(11) 0.123(11) 0.116(11) -0.002(8) -0.039(9) -0.023(9) C27 0.14(3) 0.13(3) 0.16(3) -0.01(2) -0.06(2) -0.01(2) Au1 0.0806(15) 0.0539(6) 0.0639(6) 0.0104(4) -0.0197(6) -0.0202(6) S1 0.193(4) 0.193(4) 0.192(4) -0.0112(10) -0.0334(12) -0.0441(13) O11 0.240(10) 0.240(10) 0.239(10) -0.014(2) -0.042(3) -0.053(3) O38 0.264(10) 0.264(10) 0.264(10) -0.016(2) -0.046(3) -0.059(3) F17 0.252(8) 0.251(8) 0.252(8) -0.014(2) -0.044(2) -0.056(3) F19 0.249(8) 0.250(8) 0.249(8) -0.014(2) -0.045(2) -0.056(3) F47 0.263(8) 0.263(8) 0.261(8) -0.014(2) -0.046(2) -0.059(3) C2 0.252(7) 0.252(7) 0.252(7) -0.0146(11) -0.0442(16) -0.0563(19) S2 0.308(7) 0.308(7) 0.308(7) -0.0179(11) -0.0534(16) -0.0690(19) N16 0.245(8) 0.246(8) 0.245(8) -0.0142(11) -0.0430(18) -0.055(2) O8 0.254(10) 0.254(10) 0.254(10) -0.015(2) -0.044(3) -0.057(3) O13 0.251(10) 0.252(10) 0.252(10) -0.015(2) -0.044(3) -0.057(3) C3 0.313(9) 0.314(9) 0.314(9) -0.0181(11) -0.0552(18) -0.070(2) F1 0.329(10) 0.329(10) 0.329(10) -0.019(2) -0.057(3) -0.074(3) F59 0.324(10) 0.324(10) 0.324(10) -0.018(2) -0.057(3) -0.072(3) F60 0.345(10) 0.344(10) 0.346(10) -0.020(2) -0.060(3) -0.078(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Au02 Au2 Au0C 106.43(2) . . ? Au06 Au2 Au02 102.80(3) . . ? Au06 Au2 Au0A 58.42(2) . . ? Au06 Au2 Au0C 107.11(2) . . ? Au0A Au2 Au02 55.84(2) . . ? Au0A Au2 Au0C 147.04(3) . . ? C00N Au2 Au02 49.4(4) . . ? C00N Au2 Au06 151.3(4) . . ? C00N Au2 Au0A 94.7(4) . . ? C00N Au2 Au0C 90.1(4) . . ? C00N Au2 C00O 157.2(6) . . ? C00O Au2 Au02 153.4(4) . . ? C00O Au2 Au06 50.8(4) . . ? C00O Au2 Au0A 103.3(4) . . ? C00O Au2 Au0C 82.4(4) . . ? Au2 Au02 Au03 71.02(2) . . ? Au2 Au02 Au09 109.38(2) . . ? Au2 Au02 Au0B 126.70(3) . . ? Au09 Au02 Au03 65.123(19) . . ? Au0A Au02 Au2 61.76(2) . . ? Au0A Au02 Au03 126.47(2) . . ? Au0A Au02 Au09 107.77(3) . . ? Au0A Au02 Au0B 158.19(3) . . ? Au0B Au02 Au03 55.72(2) . . ? Au0B Au02 Au09 51.438(19) . . ? C00N Au02 Au2 47.8(4) . . ? C00N Au02 Au03 63.2(4) . . ? C00N Au02 Au09 128.1(3) . . ? C00N Au02 Au0A 98.4(4) . . ? C00N Au02 Au0B 100.6(4) . . ? C00Q Au02 Au2 142.1(4) . . ? C00Q Au02 Au03 120.1(4) . . ? C00Q Au02 Au09 57.3(4) . . ? C00Q Au02 Au0A 87.3(4) . . ? C00Q Au02 Au0B 75.7(4) . . ? C00Q Au02 C00N 169.5(5) . . ? Au04 Au03 Au02 105.31(2) . . ? Au04 Au03 Au0B 112.89(3) . . ? Au0B Au03 Au02 56.04(2) . . ? Au0C Au03 Au02 108.34(2) . . ? Au0C Au03 Au04 65.43(2) . . ? Au0C Au03 Au0B 164.03(3) . . ? C013 Au03 Au02 116.3(4) . . ? C013 Au03 Au04 49.7(4) . . ? C013 Au03 Au0B 79.9(4) . . ? C013 Au03 Au0C 107.3(4) . . ? C018 Au03 Au02 62.2(4) . . ? C018 Au03 Au04 143.8(3) . . ? C018 Au03 Au0B 88.9(3) . . ? C018 Au03 Au0C 85.6(3) . . ? C018 Au03 C013 166.1(5) . . ? Au03 Au04 Au0C 55.96(2) . . ? Au03 Au04 Au 123.1(3) . . ? Au03 Au04 Au1 112.56(7) . . ? Au08 Au04 Au03 103.77(3) . . ? Au08 Au04 Au0C 57.39(2) . . ? Au08 Au04 Au 104.67(13) . . ? Au08 Au04 Au1 101.12(4) . . ? Au0C Au04 Au1 144.73(8) . . ? Au Au04 Au0C 156.3(3) . . ? C013 Au04 Au03 49.7(4) . . ? C013 Au04 Au08 153.4(4) . . ? C013 Au04 Au0C 98.8(4) . . ? C013 Au04 Au 94.1(4) . . ? C013 Au04 Au1 92.7(4) . . ? C019 Au04 Au03 156.0(5) . . ? C019 Au04 Au08 52.5(4) . . ? C019 Au04 Au0C 102.0(5) . . ? C019 Au04 Au 72.5(5) . . ? C019 Au04 C013 153.8(6) . . ? C019 Au04 Au1 79.3(4) . . ? Au07 Au05 Au09 100.93(2) . . ? Au07 Au05 Au0A 111.49(3) . . ? Au07 Au05 Au1 55.02(4) . . ? Au09 Au05 Au0A 101.60(2) . . ? C00T Au05 Au07 49.2(4) . . ? C00T Au05 Au09 150.1(4) . . ? C00T Au05 Au0A 91.1(5) . . ? C00T Au05 Au1 98.4(4) . . ? C00X Au05 Au07 150.5(5) . . ? C00X Au05 Au09 50.4(5) . . ? C00X Au05 Au0A 84.4(5) . . ? C00X Au05 C00T 159.2(6) . . ? C00X Au05 Au1 97.2(5) . . ? Au1 Au05 Au09 55.98(3) . . ? Au1 Au05 Au0A 143.43(4) . . ? Au2 Au06 Au08 73.29(2) . . ? Au0A Au06 Au2 62.03(2) . . ? Au0A Au06 Au08 123.15(2) . . ? Au0E Au06 Au2 129.14(3) . . ? Au0E Au06 Au08 57.08(3) . . ? Au0E Au06 Au0A 157.43(4) . . ? C00O Au06 Au2 50.2(3) . . ? C00O Au06 Au08 62.7(4) . . ? C00O Au06 Au0A 106.1(3) . . ? C00O Au06 Au0E 93.8(3) . . ? C00R Au06 Au2 146.5(4) . . ? C00R Au06 Au08 111.8(4) . . ? C00R Au06 Au0A 90.8(3) . . ? C00R Au06 Au0E 70.7(3) . . ? C00R Au06 C00O 162.6(5) . . ? Au05 Au07 Au08 106.95(2) . . ? Au05 Au07 Au 80.1(4) . . ? Au05 Au07 Au0E 115.51(3) . . ? Au Au07 Au08 95.5(3) . . ? Au Au07 Au0E 150.9(4) . . ? Au0E Au07 Au08 57.28(3) . . ? C00T Au07 Au05 51.5(4) . . ? C00T Au07 Au08 119.0(5) . . ? C00T Au07 Au 125.6(7) . . ? C00T Au07 Au0E 80.8(5) . . ? C00T Au07 Au1 109.3(5) . . ? C00W Au07 Au05 138.4(3) . . ? C00W Au07 Au08 61.3(4) . . ? C00W Au07 Au 63.0(6) . . ? C00W Au07 Au0E 92.1(4) . . ? C00W Au07 C00T 170.1(5) . . ? C00W Au07 Au1 79.4(4) . . ? Au1 Au07 Au05 64.84(11) . . ? Au1 Au07 Au08 104.93(5) . . ? Au1 Au07 Au0E 162.08(5) . . ? Au04 Au08 Au06 109.85(2) . . ? Au04 Au08 Au07 76.42(2) . . ? Au04 Au08 Au0C 65.74(2) . . ? Au04 Au08 Au0E 130.67(3) . . ? Au07 Au08 Au06 63.167(19) . . ? Au0C Au08 Au06 102.77(2) . . ? Au0C Au08 Au07 132.11(3) . . ? Au0C Au08 Au0E 148.59(3) . . ? Au0E Au08 Au06 48.99(2) . . ? Au0E Au08 Au07 54.29(2) . . ? C019 Au08 Au04 49.8(3) . . ? C019 Au08 Au06 126.2(4) . . ? C019 Au08 Au07 63.6(4) . . ? C019 Au08 Au0C 107.1(3) . . ? C019 Au08 Au0E 102.2(4) . . ? C01C Au08 Au04 140.6(4) . . ? C01C Au08 Au06 58.1(4) . . ? C01C Au08 Au07 118.1(4) . . ? C01C Au08 Au0C 80.0(4) . . ? C01C Au08 Au0E 73.0(4) . . ? C01C Au08 C019 169.1(5) . . ? Au05 Au09 Au02 74.10(2) . . ? Au05 Au09 Au 73.1(3) . . ? Au0B Au09 Au02 57.97(2) . . ? Au0B Au09 Au05 131.24(3) . . ? Au0B Au09 Au 146.1(4) . . ? Au0B Au09 C00Q 70.4(3) . . ? Au0B Au09 Au1 159.27(9) . . ? Au Au09 Au02 130.13(8) . . ? C00Q Au09 Au02 39.4(3) . . ? C00Q Au09 Au05 66.9(3) . . ? C00Q Au09 Au 139.9(4) . . ? C00V Au09 Au02 110.3(4) . . ? C00V Au09 Au05 147.2(4) . . ? C00V Au09 Au0B 66.9(4) . . ? C00V Au09 Au 80.9(5) . . ? C00V Au09 C00Q 137.2(5) . . ? C00V Au09 C00X 165.3(5) . . ? C00V Au09 Au1 94.1(4) . . ? C00X Au09 Au02 65.5(4) . . ? C00X Au09 Au05 47.0(4) . . ? C00X Au09 Au0B 100.4(4) . . ? C00X Au09 Au 112.8(5) . . ? C00X Au09 C00Q 31.7(5) . . ? C00X Au09 Au1 99.5(4) . . ? Au1 Au09 Au02 127.06(5) . . ? Au1 Au09 Au05 61.82(8) . . ? Au1 Au09 C00Q 127.6(3) . . ? Au2 Au0A Au05 96.18(2) . . ? Au02 Au0A Au2 62.40(2) . . ? Au02 Au0A Au05 76.49(2) . . ? Au02 Au0A Au06 108.91(3) . . ? Au06 Au0A Au2 59.55(2) . . ? Au06 Au0A Au05 72.71(2) . . ? P00F Au0A Au2 153.86(12) . . ? P00F Au0A Au02 132.39(9) . . ? P00F Au0A Au05 107.91(12) . . ? P00F Au0A Au06 117.73(9) . . ? Au03 Au0B Au02 68.24(2) . . ? Au09 Au0B Au02 70.59(2) . . ? Au09 Au0B Au03 77.44(2) . . ? P00G Au0B Au02 121.73(11) . . ? P00G Au0B Au03 113.92(11) . . ? P00G Au0B Au09 165.12(11) . . ? P00G Au0B C00V 129.6(3) . . ? C00V Au0B Au02 104.2(3) . . ? C00V Au0B Au03 63.0(3) . . ? C00V Au0B Au09 45.4(3) . . ? Au03 Au0C Au2 73.72(2) . . ? Au03 Au0C Au04 58.61(2) . . ? Au03 Au0C Au08 105.54(3) . . ? Au04 Au0C Au2 93.03(2) . . ? Au08 Au0C Au2 76.58(2) . . ? Au08 Au0C Au04 56.87(2) . . ? P00H Au0C Au2 109.79(12) . . ? P00H Au0C Au03 128.47(10) . . ? P00H Au0C Au04 157.11(12) . . ? P00H Au0C Au08 125.61(10) . . ? Au04 Au Au09 70.27(10) . . ? Au07 Au Au04 80.40(12) . . ? Au07 Au Au09 94.1(5) . . ? P00I Au Au04 134.7(7) . . ? P00I Au Au07 144.6(6) . . ? P00I Au Au09 101.7(4) . . ? P00I Au C00W 135.4(7) . . ? C00W Au Au04 66.4(4) . . ? C00W Au Au07 44.0(3) . . ? C00W Au Au09 122.8(4) . . ? Au06 Au0E Au07 78.38(3) . . ? Au06 Au0E Au08 73.93(3) . . ? Au07 Au0E Au08 68.43(2) . . ? P00J Au0E Au06 161.09(14) . . ? P00J Au0E Au07 119.09(15) . . ? P00J Au0E Au08 117.72(13) . . ? C01Z P00F Au0A 112.9(5) . . ? C01Z P00F C037 107.9(8) . . ? C022 P00F Au0A 109.0(6) . . ? C022 P00F C01Z 109.1(8) . . ? C022 P00F C037 106.2(8) . . ? C037 P00F Au0A 111.5(5) . . ? C010 P00G Au0B 110.9(5) . . ? C010 P00G C02L 107.1(7) . . ? C01E P00G Au0B 114.9(6) . . ? C01E P00G C010 107.3(8) . . ? C01E P00G C02L 108.3(8) . . ? C02L P00G Au0B 107.9(5) . . ? C01P P00H Au0C 115.1(5) . . ? C01R P00H Au0C 109.7(6) . . ? C01R P00H C01P 105.6(8) . . ? C01R P00H C03R 105.7(7) . . ? C03R P00H Au0C 114.2(4) . . ? C03R P00H C01P 105.8(7) . . ? C020 P00I Au 126.6(6) . . ? C020 P00I Au1 115.1(6) . . ? C031 P00I Au 113.7(7) . . ? C031 P00I C020 106.0(8) . . ? C031 P00I C03G 108.8(8) . . ? C031 P00I Au1 107.3(7) . . ? C03G P00I Au 92.2(10) . . ? C03G P00I C020 107.5(10) . . ? C03G P00I Au1 111.8(8) . . ? C02R P00J Au0E 109.5(5) . . ? C02X P00J Au0E 111.2(8) . . ? C02X P00J C02R 109.6(10) . . ? C04B P00J Au0E 111.1(6) . . ? C04B P00J C02R 108.5(9) . . ? C04B P00J C02X 106.9(10) . . ? O00S S00K O01I 119.0(11) . . ? O00S S00K N04D 117.9(10) . . ? O00S S00K C7 103.3(11) . . ? O01I S00K N04D 106.7(11) . . ? O01I S00K C7 105.5(13) . . ? N04D S00K C7 102.4(12) . . ? O038 S00L O03U 118.5(14) . . ? O038 S00L N04D 117.0(11) . . ? O038 S00L C4 107.2(13) . . ? O03U S00L N04D 111.8(14) . . ? O03U S00L C4 99.3(14) . . ? N04D S00L C4 99.3(13) . . ? Au2 C00N Au02 82.8(5) . . ? C00Z C00N Au2 115.1(9) . . ? C00Z C00N Au02 116.0(9) . . ? C018 C00N Au2 112.7(9) . . ? C018 C00N Au02 105.8(10) . . ? C018 C00N C00Z 118.7(12) . . ? Au2 C00O Au06 79.1(5) . . ? C00P C00O Au2 116.6(9) . . ? C00P C00O Au06 115.9(9) . . ? C00P C00O C01C 118.0(12) . . ? C01C C00O Au2 117.4(9) . . ? C01C C00O Au06 102.2(10) . . ? C00O C00P C011 123.3(13) . . ? C00O C00P C01K 120.1(13) . . ? C01K C00P C011 116.2(14) . . ? Au02 C00Q Au09 83.3(5) . . ? C00U C00Q Au02 120.8(11) . . ? C00U C00Q Au09 126.9(10) . . ? C00U C00Q C00X 116.5(14) . . ? C00X C00Q Au02 122.2(11) . . ? C00X C00Q Au09 55.8(9) . . ? C00T C00R Au06 119.9(10) . . ? C00T C00R C015 121.2(15) . . ? C015 C00R Au06 118.9(13) . . ? Au07 C00T Au05 79.3(5) . . ? C00R C00T Au05 113.1(11) . . ? C00R C00T Au07 111.2(11) . . ? C00R C00T C01Q 117.5(14) . . ? C01Q C00T Au05 113.6(12) . . ? C01Q C00T Au07 116.3(12) . . ? C00Q C00U H00U 118.0 . . ? C023 C00U C00Q 124.0(13) . . ? C023 C00U H00U 118.0 . . ? Au09 C00V Au0B 67.7(4) . . ? C013 C00V Au09 120.9(11) . . ? C013 C00V Au0B 104.6(10) . . ? C013 C00V C017 119.2(15) . . ? C017 C00V Au09 119.9(11) . . ? C017 C00V Au0B 100.5(8) . . ? Au07 C00W Au 72.9(6) . . ? C012 C00W Au07 119.5(9) . . ? C012 C00W Au 108.6(9) . . ? C019 C00W Au07 120.4(11) . . ? C019 C00W Au 94.6(9) . . ? C019 C00W C012 119.7(12) . . ? Au05 C00X Au09 82.6(5) . . ? C00Q C00X Au05 119.4(12) . . ? C00Q C00X Au09 92.5(10) . . ? C01A C00X Au05 116.5(12) . . ? C01A C00X Au09 114.1(12) . . ? C01A C00X C00Q 120.3(14) . . ? C017 C00Y C028 116.5(14) . . ? C02D C00Y C017 122.2(14) . . ? C02D C00Y C028 121.2(13) . . ? C01W C00Z C00N 119.9(13) . . ? C026 C00Z C00N 120.7(13) . . ? C026 C00Z C01W 119.5(14) . . ? C014 C010 P00G 117.5(11) . . ? C01H C010 P00G 124.3(14) . . ? C01H C010 C014 118.1(15) . . ? C00P C011 C01O 114.7(14) . . ? C032 C011 C00P 122.0(15) . . ? C032 C011 C01O 123.2(15) . . ? C00W C012 H012 119.1 . . ? C01Y C012 C00W 121.9(12) . . ? C01Y C012 H012 119.1 . . ? Au03 C013 Au04 80.6(5) . . ? C00V C013 Au03 106.7(11) . . ? C00V C013 Au04 112.8(10) . . ? C00V C013 C01F 121.6(14) . . ? C01F C013 Au03 114.6(10) . . ? C01F C013 Au04 113.1(10) . . ? C010 C014 H014 119.5 . . ? C021 C014 C010 121.0(15) . . ? C021 C014 H014 119.5 . . ? C00R C015 H015 118.5 . . ? C00R C015 C01B 123.0(18) . . ? C01B C015 H015 118.5 . . ? C01C C016 H016 118.6 . . ? C01O C016 H016 118.6 . . ? C01O C016 C01C 122.9(15) . . ? C00V C017 H017 120.2 . . ? C00Y C017 C00V 119.6(15) . . ? C00Y C017 H017 120.2 . . ? C00N C018 Au03 117.0(10) . . ? C00N C018 C01G 118.9(13) . . ? C01G C018 Au03 123.6(11) . . ? Au04 C019 Au08 77.7(5) . . ? C00W C019 Au04 118.6(10) . . ? C00W C019 Au08 103.3(10) . . ? C00W C019 C01S 119.9(13) . . ? C01S C019 Au04 111.2(9) . . ? C01S C019 Au08 118.6(11) . . ? C00X C01A C03Q 121.2(16) . . ? C02I C01A C00X 123.5(15) . . ? C02I C01A C03Q 115.4(15) . . ? C015 C01B C01N 118.4(15) . . ? C015 C01B C02K 119.1(18) . . ? C01N C01B C02K 122.5(14) . . ? C00O C01C Au08 121.0(10) . . ? C016 C01C Au08 118.6(11) . . ? C016 C01C C00O 119.4(14) . . ? C01U C01E P00G 121.7(15) . . ? C045 C01E P00G 121.2(12) . . ? C045 C01E C01U 117.1(17) . . ? C024 C01F C013 122.2(14) . . ? C024 C01F C02D 118.9(13) . . ? C02D C01F C013 118.9(14) . . ? C018 C01G H01G 119.0 . . ? C01J C01G C018 122.0(14) . . ? C01J C01G H01G 119.0 . . ? C010 C01H H01H 120.2 . . ? C010 C01H C02F 119.6(17) . . ? C02F C01H H01H 120.2 . . ? C01G C01J C01W 122.5(14) . . ? C01G C01J C036 117.8(15) . . ? C01W C01J C036 119.7(14) . . ? C00P C01K H01K 120.1 . . ? C02M C01K C00P 119.9(15) . . ? C02M C01K H01K 120.1 . . ? C01P C01L H01L 118.9 . . ? C042 C01L H01L 118.9 . . ? C042 C01L C01P 122.2(19) . . ? C022 C01M H01M 118.2 . . ? C04G C01M H01M 118.2 . . ? C04G C01M C022 123.6(15) . . ? C01B C01N C01Q 118.4(14) . . ? C01B C01N C02T 124.1(17) . . ? C01Q C01N C02T 117.5(19) . . ? C011 C01O C03S 122.0(16) . . ? C016 C01O C011 121.1(14) . . ? C016 C01O C03S 116.9(16) . . ? C01L C01P P00H 122.0(12) . . ? C01L C01P C02V 116.6(16) . . ? C02V C01P P00H 121.3(14) . . ? C01N C01Q C00T 120.9(17) . . ? C040 C01Q C00T 121.0(16) . . ? C040 C01Q C01N 117.6(15) . . ? C02B C01R P00H 117.3(13) . . ? C03V C01R P00H 126.6(16) . . ? C03V C01R C02B 116.1(18) . . ? C01V C01S C019 118.2(13) . . ? C030 C01S C019 121.2(14) . . ? C030 C01S C01V 120.5(14) . . ? C01E C01U H01U 118.2 . . ? C04P C01U C01E 124(2) . . ? C04P C01U H01U 118.2 . . ? C01S C01V C01Y 120.1(12) . . ? C03C C01V C01S 117.6(14) . . ? C03C C01V C01Y 122.2(13) . . ? C01J C01W C00Z 117.8(14) . . ? C02C C01W C00Z 116.8(15) . . ? C02C C01W C01J 125.4(15) . . ? C012 C01Y C01V 119.9(12) . . ? C012 C01Y C03N 120.5(13) . . ? C01V C01Y C03N 119.5(12) . . ? C02U C01Z P00F 125.2(14) . . ? C02U C01Z C048 117.0(15) . . ? C048 C01Z P00F 117.8(12) . . ? C025 C020 P00I 115.3(13) . . ? C03Y C020 P00I 124.7(14) . . ? C03Y C020 C025 120.0(17) . . ? C014 C021 H021 121.1 . . ? C014 C021 C02A 117.9(18) . . ? C02A C021 H021 121.1 . . ? C01M C022 P00F 120.2(12) . . ? C01M C022 C02Y 117.4(16) . . ? C02Y C022 P00F 120.5(14) . . ? C00U C023 C02I 119.3(12) . . ? C00U C023 C02P 118.8(14) . . ? C02I C023 C02P 121.9(14) . . ? C01F C024 H024 119.3 . . ? C03L C024 C01F 121.4(17) . . ? C03L C024 H024 119.3 . . ? C020 C025 H025 120.6 . . ? C04S C025 C020 118.8(18) . . ? C04S C025 H025 120.6 . . ? C00Z C026 H026 119.5 . . ? C052 C026 C00Z 121.0(15) . . ? C052 C026 H026 119.5 . . ? C02L C027 H027 120.2 . . ? C03H C027 H027 120.2 . . ? C03H C027 C02L 119.6(19) . . ? C03P C028 C00Y 120.2(15) . . ? C03Z C028 C00Y 122.1(15) . . ? C03Z C028 C03P 117.2(17) . . ? C021 C02A H02A 120.1 . . ? C02F C02A C021 119.8(18) . . ? C02F C02A H02A 120.1 . . ? C01R C02B H02B 119.9 . . ? C04A C02B C01R 120.3(19) . . ? C04A C02B H02B 119.9 . . ? C01W C02C H02C 117.6 . . ? C03T C02C C01W 124.9(16) . . ? C03T C02C H02C 117.6 . . ? C00Y C02D C01F 118.5(13) . . ? C00Y C02D C041 124.9(15) . . ? C041 C02D C01F 116.4(15) . . ? C02H C02E H02E 120.6 . . ? C02H C02E C02L 118.8(17) . . ? C02L C02E H02E 120.6 . . ? C01H C02F H02F 118.2 . . ? C02A C02F C01H 123.5(18) . . ? C02A C02F H02F 118.2 . . ? C02E C02H H02H 119.1 . . ? C02E C02H C03M 121.9(19) . . ? C03M C02H H02H 119.1 . . ? C01A C02I C023 116.5(14) . . ? C01A C02I C03W 120.6(15) . . ? C03W C02I C023 122.9(15) . . ? C03A C02J H02J 119.0 . . ? C03Q C02J H02J 119.0 . . ? C03Q C02J C03A 122(2) . . ? C035 C02K C01B 119.3(16) . . ? C047 C02K C01B 120.3(14) . . ? C047 C02K C035 120.2(16) . . ? C027 C02L P00G 118.9(13) . . ? C027 C02L C02E 119.0(16) . . ? C02E C02L P00G 122.0(13) . . ? C01K C02M H02M 120.3 . . ? C03F C02M C01K 119.4(16) . . ? C03F C02M H02M 120.3 . . ? C034 C02P C023 120.4(16) . . ? C034 C02P C04F 119.2(15) . . ? C04F C02P C023 120.2(16) . . ? C037 C02Q H02Q 120.6 . . ? C037 C02Q C053 118.8(17) . . ? C053 C02Q H02Q 120.6 . . ? C02W C02R P00J 117.7(14) . . ? C02W C02R C03D 120(2) . . ? C03D C02R P00J 121.4(17) . . ? C02T C02S H02S 120.1 . . ? C02T C02S C04Q 119.8(18) . . ? C04Q C02S H02S 120.1 . . ? C01N C02T H02T 119.4 . . ? C02S C02T C01N 121.2(19) . . ? C02S C02T H02T 119.4 . . ? C01Z C02U H02U 119.8 . . ? C01Z C02U C03K 120.4(17) . . ? C03K C02U H02U 119.8 . . ? C01P C02V H02V 120.6 . . ? C050 C02V C01P 119(2) . . ? C050 C02V H02V 120.6 . . ? C02R C02W H02W 119.9 . . ? C04N C02W C02R 120(2) . . ? C04N C02W H02W 119.9 . . ? C04O C02X P00J 117(2) . . ? C04O C02X C04W 121(2) . . ? C04W C02X P00J 121.1(18) . . ? C022 C02Y H02Y 121.0 . . ? C04I C02Y C022 118.0(16) . . ? C04I C02Y H02Y 121.0 . . ? C037 C02Z H02Z 120.4 . . ? C037 C02Z C03X 119.2(19) . . ? C03X C02Z H02Z 120.4 . . ? C01S C030 H030 119.3 . . ? C01S C030 C04E 121.5(16) . . ? C04E C030 H030 119.3 . . ? C04U C031 P00I 121.7(13) . . ? C058 C031 P00I 124.2(14) . . ? C058 C031 C04U 112.5(17) . . ? C011 C032 H032 120.3 . . ? C03F C032 C011 119.5(16) . . ? C03F C032 H032 120.3 . . ? C02P C034 H034 118.6 . . ? C02P C034 C05C 123(2) . . ? C05C C034 H034 118.6 . . ? C02K C035 H035 120.8 . . ? C03O C035 C02K 118.4(19) . . ? C03O C035 H035 120.8 . . ? C04M C036 C01J 124(2) . . ? C04M C036 C04Z 119.2(19) . . ? C04Z C036 C01J 116.6(19) . . ? C02Q C037 P00F 117.1(13) . . ? C02Q C037 C02Z 121.1(15) . . ? C02Z C037 P00F 121.8(12) . . ? C03E C039 H039 118.8 . . ? C03E C039 C03Z 122.3(19) . . ? C03Z C039 H039 118.8 . . ? C02J C03A H03A 120.8 . . ? C03W C03A C02J 118.3(19) . . ? C03W C03A H03A 120.8 . . ? C03C C03B H03B 119.3 . . ? C04E C03B H03B 119.3 . . ? C04E C03B C03C 121.3(16) . . ? C01V C03C H03C 119.7 . . ? C03B C03C C01V 120.6(16) . . ? C03B C03C H03C 119.7 . . ? C02R C03D H03D 120.8 . . ? C03J C03D C02R 118(2) . . ? C03J C03D H03D 120.8 . . ? C039 C03E H03E 121.0 . . ? C039 C03E C046 118.1(19) . . ? C046 C03E H03E 121.0 . . ? C02M C03F H03F 118.5 . . ? C032 C03F C02M 123.0(17) . . ? C032 C03F H03F 118.5 . . ? C04H C03G P00I 124.5(15) . . ? C04H C03G C05G 113(2) . . ? C05G C03G P00I 120.1(17) . . ? C027 C03H H03H 118.6 . . ? C03M C03H C027 122.8(19) . . ? C03M C03H H03H 118.6 . . ? C045 C03I H03I 120.3 . . ? C04J C03I H03I 120.3 . . ? C04J C03I C045 119.3(18) . . ? C03D C03J H03J 119.1 . . ? C04Y C03J C03D 122(2) . . ? C04Y C03J H03J 119.1 . . ? C02U C03K H03K 120.1 . . ? C04C C03K C02U 119.8(17) . . ? C04C C03K H03K 120.1 . . ? C024 C03L H03L 120.4 . . ? C024 C03L C05B 119.2(19) . . ? C05B C03L H03L 120.4 . . ? C02H C03M H03M 121.1 . . ? C03H C03M C02H 117.8(18) . . ? C03H C03M H03M 121.1 . . ? C04X C03N C01Y 120.4(15) . . ? C05H C03N C01Y 120.4(16) . . ? C05H C03N C04X 119.2(16) . . ? C035 C03O H03O 119.6 . . ? C035 C03O C6 120.7(19) . . ? C6 C03O H03O 119.6 . . ? C028 C03P H03P 119.7 . . ? C046 C03P C028 120.6(18) . . ? C046 C03P H03P 119.7 . . ? C01A C03Q H03Q 119.4 . . ? C02J C03Q C01A 121.2(19) . . ? C02J C03Q H03Q 119.4 . . ? C049 C03S C01O 119(2) . . ? C37 C03S C01O 123(2) . . ? C37 C03S C049 117(2) . . ? C02C C03T H03T 121.0 . . ? C02C C03T C052 118.0(16) . . ? C052 C03T H03T 121.0 . . ? C01R C03V H03V 119.6 . . ? C11 C03V C01R 121(2) . . ? C11 C03V H03V 119.6 . . ? C02I C03W H03W 118.8 . . ? C03A C03W C02I 122.4(18) . . ? C03A C03W H03W 118.8 . . ? C02Z C03X H03X 119.5 . . ? C04L C03X C02Z 121(2) . . ? C04L C03X H03X 119.5 . . ? C020 C03Y H03Y 118.8 . . ? C055 C03Y C020 122(2) . . ? C055 C03Y H03Y 118.8 . . ? C028 C03Z C039 119.6(19) . . ? C028 C03Z H03Z 120.2 . . ? C039 C03Z H03Z 120.2 . . ? C01Q C040 H040 117.8 . . ? C04Q C040 C01Q 124(2) . . ? C04Q C040 H040 117.8 . . ? C02D C041 H041 119.3 . . ? C05B C041 C02D 121.4(16) . . ? C05B C041 H041 119.3 . . ? C01L C042 H042 120.0 . . ? C01L C042 C05N 120(2) . . ? C05N C042 H042 120.0 . . ? C04G C043 H043 121.4 . . ? C04I C043 H043 121.4 . . ? C04I C043 C04G 117.2(18) . . ? C04B C044 H044 121.7 . . ? C04B C044 C14 117(3) . . ? C14 C044 H044 121.7 . . ? C01E C045 H045 118.6 . . ? C03I C045 C01E 122.9(16) . . ? C03I C045 H045 118.6 . . ? C03E C046 C03P 121.7(18) . . ? C03E C046 H046 119.1 . . ? C03P C046 H046 119.1 . . ? C02K C047 H047 119.3 . . ? C02K C047 C054 121.4(19) . . ? C054 C047 H047 119.3 . . ? C01Z C048 H048 118.3 . . ? C9 C048 C01Z 123.4(19) . . ? C9 C048 H048 118.3 . . ? C03S C049 H049 118.6 . . ? C03S C049 C05M 123(3) . . ? C05M C049 H049 118.6 . . ? C02B C04A H04A 119.2 . . ? C05F C04A C02B 122(2) . . ? C05F C04A H04A 119.2 . . ? C044 C04B P00J 117.0(18) . . ? C044 C04B C04K 119(2) . . ? C04K C04B P00J 123.5(17) . . ? C03K C04C H04C 120.3 . . ? C03K C04C C9 119.4(19) . . ? C9 C04C H04C 120.3 . . ? S00K N04D S00L 126.1(14) . . ? C030 C04E H04E 120.9 . . ? C03B C04E C030 118.3(16) . . ? C03B C04E H04E 120.9 . . ? C02P C04F H04F 119.1 . . ? C05O C04F C02P 122(2) . . ? C05O C04F H04F 119.1 . . ? C01M C04G C043 119.7(18) . . ? C01M C04G H04G 120.1 . . ? C043 C04G H04G 120.1 . . ? C03G C04H H04H 115.5 . . ? C057 C04H C03G 129(2) . . ? C057 C04H H04H 115.5 . . ? C02Y C04I C043 123.6(16) . . ? C02Y C04I H04I 118.2 . . ? C043 C04I H04I 118.2 . . ? C03I C04J H04J 119.0 . . ? C03I C04J C04P 122(2) . . ? C04P C04J H04J 119.0 . . ? C04B C04K H04K 118.6 . . ? C27 C04K C04B 123(3) . . ? C27 C04K H04K 118.6 . . ? C03X C04L H04L 120.0 . . ? C03X C04L C053 120.0(17) . . ? C053 C04L H04L 120.0 . . ? C036 C04M H04M 117.7 . . ? C38 C04M C036 125(3) . . ? C38 C04M H04M 117.7 . . ? C02W C04N H04N 119.4 . . ? C02W C04N C04Y 121(2) . . ? C04Y C04N H04N 119.4 . . ? C02X C04O H04O 118.9 . . ? C02X C04O C26 122(3) . . ? C26 C04O H04O 118.9 . . ? C01U C04P C04J 114.5(19) . . ? C01U C04P H04P 122.8 . . ? C04J C04P H04P 122.8 . . ? C02S C04Q H04Q 120.3 . . ? C040 C04Q C02S 119(2) . . ? C040 C04Q H04Q 120.3 . . ? C025 C04S H04S 121.0 . . ? C025 C04S C056 118.1(19) . . ? C056 C04S H04S 121.0 . . ? C031 C04U H04U 119.2 . . ? C33 C04U C031 122(2) . . ? C33 C04U H04U 119.2 . . ? C02X C04W H04W 120.4 . . ? C12 C04W C02X 119(3) . . ? C12 C04W H04W 120.4 . . ? C03N C04X H04X 119.4 . . ? C03N C04X C051 121.3(17) . . ? C051 C04X H04X 119.4 . . ? C03J C04Y C04N 118(2) . . ? C03J C04Y H04Y 121.0 . . ? C04N C04Y H04Y 121.0 . . ? C036 C04Z H04Z 123.9 . . ? C036 C04Z C31 112(3) . . ? C31 C04Z H04Z 123.9 . . ? C02V C050 H050 119.4 . . ? C05N C050 C02V 121(2) . . ? C05N C050 H050 119.4 . . ? C04X C051 H051 119.9 . . ? C059 C051 C04X 120.2(19) . . ? C059 C051 H051 119.9 . . ? C026 C052 C03T 119.9(16) . . ? C026 C052 H052 120.1 . . ? C03T C052 H052 120.1 . . ? C02Q C053 H053 120.1 . . ? C04L C053 C02Q 119.8(17) . . ? C04L C053 H053 120.1 . . ? C047 C054 H054 120.5 . . ? C6 C054 C047 119(2) . . ? C6 C054 H054 120.5 . . ? C03Y C055 H055 119.8 . . ? C03Y C055 C056 120(2) . . ? C056 C055 H055 119.8 . . ? C04S C056 H056 119.8 . . ? C055 C056 C04S 120(2) . . ? C055 C056 H056 119.8 . . ? C04H C057 H057 120.6 . . ? C1 C057 C04H 119(3) . . ? C1 C057 H057 120.6 . . ? C031 C058 H058 120.4 . . ? C031 C058 C39 119(2) . . ? C39 C058 H058 120.4 . . ? C051 C059 H059 120.1 . . ? C051 C059 C05I 119.9(19) . . ? C05I C059 H059 120.1 . . ? C33 C05A H05A 120.8 . . ? C33 C05A C39 118(2) . . ? C39 C05A H05A 120.8 . . ? C03L C05B H05B 118.8 . . ? C041 C05B C03L 122.3(18) . . ? C041 C05B H05B 118.8 . . ? C034 C05C H05C 120.8 . . ? C034 C05C C05L 118(2) . . ? C05L C05C H05C 120.8 . . ? C04A C05F H05F 120.7 . . ? C04A C05F C11 119(2) . . ? C11 C05F H05F 120.7 . . ? C03G C05G H05G 121.4 . . ? C25 C05G C03G 117(2) . . ? C25 C05G H05G 121.4 . . ? C03N C05H H05H 120.1 . . ? C03N C05H C05I 119.9(19) . . ? C05I C05H H05H 120.1 . . ? C059 C05I C05H 119.4(18) . . ? C059 C05I H05I 120.3 . . ? C05H C05I H05I 120.3 . . ? C12 C05J H05J 117.1 . . ? C12 C05J C26 126(3) . . ? C26 C05J H05J 117.1 . . ? C05C C05L H05L 119.7 . . ? C05C C05L C05O 121(2) . . ? C05O C05L H05L 119.7 . . ? C049 C05M H05M 122.1 . . ? C41 C05M C049 116(3) . . ? C41 C05M H05M 122.1 . . ? C042 C05N H05N 119.7 . . ? C050 C05N C042 121(2) . . ? C050 C05N H05N 119.7 . . ? C04F C05O C05L 117(2) . . ? C04F C05O H05O 121.5 . . ? C05L C05O H05O 121.5 . . ? C03S C37 H37 118.3 . . ? C03S C37 C53 123(3) . . ? C53 C37 H37 118.3 . . ? C05M C41 H41 117.2 . . ? C53 C41 C05M 126(3) . . ? C53 C41 H41 117.2 . . ? C04V C48 H48 120.0 . . ? C04V C48 C34 120.0 . . ? C34 C48 H48 120.0 . . ? C48 C04V H04V 120.0 . . ? C04R C04V C48 120.0 . . ? C04R C04V H04V 120.0 . . ? C04V C04R H04R 120.0 . . ? C04V C04R C033 120.0 . . ? C033 C04R H04R 120.0 . . ? C04R C033 H033 120.0 . . ? C03R C033 C04R 120.0 . . ? C03R C033 H033 120.0 . . ? C033 C03R P00H 118.5(7) . . ? C34 C03R P00H 121.4(7) . . ? C34 C03R C033 120.0 . . ? C48 C34 H34 120.0 . . ? C03R C34 C48 120.0 . . ? C03R C34 H34 120.0 . . ? C37 C53 H53 122.5 . . ? C41 C53 C37 115(3) . . ? C41 C53 H53 122.5 . . ? F01X C4 S00L 110.3(18) . . ? F02G C4 S00L 113(2) . . ? F02G C4 F01X 108(2) . . ? F02G C4 F02O 112(2) . . ? F02O C4 S00L 113(2) . . ? F02O C4 F01X 99(2) . . ? F01D C7 S00K 106.1(19) . . ? F01D C7 F02N 103(2) . . ? F01T C7 S00K 114(2) . . ? F01T C7 F01D 113(2) . . ? F01T C7 F02N 113(3) . . ? F02N C7 S00K 106.4(19) . . ? C03O C6 H6 120.1 . . ? C054 C6 C03O 120(2) . . ? C054 C6 H6 120.1 . . ? C057 C1 H1 119.3 . . ? C057 C1 C25 121(2) . . ? C25 C1 H1 119.2 . . ? C048 C9 C04C 120(2) . . ? C048 C9 H9 120.0 . . ? C04C C9 H9 120.0 . . ? C03V C11 H11 118.7 . . ? C05F C11 C03V 123(3) . . ? C05F C11 H11 118.7 . . ? C31 C24 H24 120.9 . . ? C38 C24 H24 120.9 . . ? C38 C24 C31 118(3) . . ? C05G C25 H25 120.2 . . ? C1 C25 C05G 120(2) . . ? C1 C25 H25 120.2 . . ? C04Z C31 H31 116.9 . . ? C24 C31 C04Z 126(3) . . ? C24 C31 H31 116.9 . . ? C04U C33 H33 119.0 . . ? C05A C33 C04U 122(2) . . ? C05A C33 H33 119.0 . . ? C04M C38 H38 120.7 . . ? C24 C38 C04M 119(4) . . ? C24 C38 H38 120.7 . . ? C058 C39 H39 118.1 . . ? C05A C39 C058 124(2) . . ? C05A C39 H39 118.1 . . ? C04W C12 H12 120.5 . . ? C05J C12 C04W 119(3) . . ? C05J C12 H12 120.5 . . ? C044 C14 H14 118.1 . . ? C5 C14 C044 124(3) . . ? C5 C14 H14 118.1 . . ? C14 C5 H5 121.0 . . ? C14 C5 C27 118(3) . . ? C27 C5 H5 121.0 . . ? C04O C26 H26 124.0 . . ? C05J C26 C04O 112(3) . . ? C05J C26 H26 124.0 . . ? C04K C27 C5 119(3) . . ? C04K C27 H27 120.4 . . ? C5 C27 H27 120.4 . . ? Au05 Au1 Au04 94.28(6) . . ? Au07 Au1 Au04 77.53(4) . . ? Au07 Au1 Au05 60.13(8) . . ? Au07 Au1 Au09 110.14(12) . . ? Au09 Au1 Au04 70.86(3) . . ? Au09 Au1 Au05 62.21(9) . . ? P00I Au1 Au04 110.45(18) . . ? P00I Au1 Au05 149.26(18) . . ? P00I Au1 Au07 141.36(17) . . ? P00I Au1 Au09 108.09(11) . . ? O11 S1 C2 101.8(19) . . ? O11 S1 N16 106.0(19) . . ? O38 S1 O11 118(2) . . ? O38 S1 C2 113(2) . . ? O38 S1 N16 107(2) . . ? N16 S1 C2 110(2) . . ? F17 C2 S1 112(2) . . ? F17 C2 F19 113(3) . . ? F17 C2 F47 110(3) . . ? F19 C2 S1 108(2) . . ? F47 C2 S1 108(2) . . ? F47 C2 F19 105(3) . . ? N16 S2 C3 99.4(19) . . ? O8 S2 N16 106(3) . . ? O8 S2 O13 135(3) . . ? O8 S2 C3 114(2) . . ? O13 S2 N16 106(2) . . ? O13 S2 C3 90.9(19) . . ? S1 N16 S2 121(2) . . ? F1 C3 S2 102.6(14) . . ? F59 C3 S2 108.8(15) . . ? F59 C3 F1 118(2) . . ? F59 C3 F60 107(2) . . ? F60 C3 S2 105.7(15) . . ? F60 C3 F1 114(2) . . ? 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 Au2 Au02 2.8424(8) . ? Au2 Au06 2.7577(7) . ? Au2 Au0A 2.8254(8) . ? Au2 Au0C 3.1462(9) . ? Au2 C00N 2.122(13) . ? Au2 C00O 2.157(12) . ? Au02 Au03 3.2066(8) . ? Au02 Au09 3.1859(9) . ? Au02 Au0A 2.6539(8) . ? Au02 Au0B 2.8636(9) . ? Au02 C00N 2.175(14) . ? Au02 C00Q 2.038(16) . ? Au03 Au04 2.7831(8) . ? Au03 Au0B 2.8528(9) . ? Au03 Au0C 2.7019(9) . ? Au03 C013 2.150(15) . ? Au03 C018 2.043(14) . ? Au04 Au08 2.7236(8) . ? Au04 Au0C 2.9652(10) . ? Au04 Au 2.914(11) . ? Au04 C013 2.152(14) . ? Au04 C019 2.129(13) . ? Au04 Au1 3.245(2) . ? Au05 Au07 2.7469(7) . ? Au05 Au09 2.8776(8) . ? Au05 Au0A 3.2173(10) . ? Au05 C00T 2.189(15) . ? Au05 C00X 2.122(15) . ? Au05 Au1 2.867(5) . ? Au06 Au08 3.3276(8) . ? Au06 Au0A 2.7251(8) . ? Au06 Au0E 2.6130(9) . ? Au06 C00O 2.176(15) . ? Au06 C00R 2.035(14) . ? Au07 Au08 3.2131(9) . ? Au07 Au 2.805(9) . ? Au07 Au0E 2.8054(11) . ? Au07 C00T 2.116(14) . ? Au07 C00W 2.039(13) . ? Au07 Au1 2.5955(17) . ? Au08 Au0C 2.7396(9) . ? Au08 Au0E 2.9069(11) . ? Au08 C019 2.212(17) . ? Au08 C01C 2.037(15) . ? Au09 Au0B 2.6412(8) . ? Au09 Au 3.115(13) . ? Au09 C00Q 2.698(15) . ? Au09 C00V 2.033(16) . ? Au09 C00X 2.234(17) . ? Au09 Au1 2.696(3) . ? Au0A P00F 2.262(4) . ? Au0B P00G 2.261(3) . ? Au0B C00V 2.626(14) . ? Au0C P00H 2.266(4) . ? Au P00I 2.065(6) . ? Au C00W 2.615(16) . ? Au0E P00J 2.253(4) . ? P00F C01Z 1.789(14) . ? P00F C022 1.785(18) . ? P00F C037 1.815(14) . ? P00G C010 1.798(16) . ? P00G C01E 1.765(18) . ? P00G C02L 1.816(17) . ? P00H C01P 1.831(17) . ? P00H C01R 1.763(18) . ? P00H C03R 1.809(9) . ? P00I C020 1.820(17) . ? P00I C031 1.749(17) . ? P00I C03G 1.76(2) . ? P00I Au1 2.326(6) . ? P00J C02R 1.82(2) . ? P00J C02X 1.79(2) . ? P00J C04B 1.79(2) . ? S00K O00S 1.399(15) . ? S00K O01I 1.443(15) . ? S00K N04D 1.55(2) . ? S00K C7 1.87(3) . ? S00L O038 1.453(18) . ? S00L O03U 1.461(19) . ? S00L N04D 1.57(2) . ? S00L C4 1.73(3) . ? C00N C00Z 1.476(19) . ? C00N C018 1.400(19) . ? C00O C00P 1.41(2) . ? C00O C01C 1.424(19) . ? C00P C011 1.44(2) . ? C00P C01K 1.43(2) . ? C00Q C00U 1.409(19) . ? C00Q C00X 1.42(2) . ? C00R C00T 1.36(2) . ? C00R C015 1.40(2) . ? C00T C01Q 1.48(2) . ? C00U H00U 0.9300 . ? C00U C023 1.39(2) . ? C00V C013 1.38(2) . ? C00V C017 1.46(2) . ? C00W C012 1.462(19) . ? C00W C019 1.374(19) . ? C00X C01A 1.41(2) . ? C00Y C017 1.42(2) . ? C00Y C028 1.47(2) . ? C00Y C02D 1.41(2) . ? C00Z C01W 1.42(2) . ? C00Z C026 1.41(2) . ? C010 C014 1.42(2) . ? C010 C01H 1.37(2) . ? C011 C01O 1.46(2) . ? C011 C032 1.36(2) . ? C012 H012 0.9300 . ? C012 C01Y 1.341(18) . ? C013 C01F 1.47(2) . ? C014 H014 0.9300 . ? C014 C021 1.40(2) . ? C015 H015 0.9300 . ? C015 C01B 1.41(2) . ? C016 H016 0.9300 . ? C016 C01C 1.389(19) . ? C016 C01O 1.37(2) . ? C017 H017 0.9300 . ? C018 C01G 1.421(18) . ? C019 C01S 1.47(2) . ? C01A C02I 1.39(2) . ? C01A C03Q 1.44(3) . ? C01B C01N 1.41(3) . ? C01B C02K 1.50(2) . ? F01D C7 1.35(3) . ? C01E C01U 1.43(2) . ? C01E C045 1.37(2) . ? C01F C024 1.43(2) . ? C01F C02D 1.44(2) . ? C01G H01G 0.9300 . ? C01G C01J 1.35(2) . ? C01H H01H 0.9300 . ? C01H C02F 1.38(2) . ? C01J C01W 1.41(2) . ? C01J C036 1.51(2) . ? C01K H01K 0.9300 . ? C01K C02M 1.41(2) . ? C01L H01L 0.9300 . ? C01L C01P 1.39(2) . ? C01L C042 1.29(2) . ? C01M H01M 0.9300 . ? C01M C022 1.41(2) . ? C01M C04G 1.38(3) . ? C01N C01Q 1.44(2) . ? C01N C02T 1.44(2) . ? C01O C03S 1.52(2) . ? C01P C02V 1.43(3) . ? C01Q C040 1.40(3) . ? C01R C02B 1.42(3) . ? C01R C03V 1.38(2) . ? C01S C01V 1.43(2) . ? C01S C030 1.38(2) . ? F01T C7 1.22(3) . ? C01U H01U 0.9300 . ? C01U C04P 1.38(3) . ? C01V C01Y 1.440(19) . ? C01V C03C 1.42(2) . ? C01W C02C 1.40(2) . ? F01X C4 1.41(3) . ? C01Y C03N 1.50(2) . ? C01Z C02U 1.35(2) . ? C01Z C048 1.39(2) . ? C020 C025 1.41(2) . ? C020 C03Y 1.37(3) . ? C021 H021 0.9300 . ? C021 C02A 1.41(2) . ? C022 C02Y 1.44(2) . ? C023 C02I 1.46(2) . ? C023 C02P 1.480(19) . ? C024 H024 0.9300 . ? C024 C03L 1.31(2) . ? C025 H025 0.9300 . ? C025 C04S 1.39(2) . ? C026 H026 0.9300 . ? C026 C052 1.38(2) . ? C027 H027 0.9300 . ? C027 C02L 1.38(2) . ? C027 C03H 1.37(2) . ? C028 C03P 1.41(2) . ? C028 C03Z 1.40(2) . ? C02A H02A 0.9300 . ? C02A C02F 1.32(3) . ? C02B H02B 0.9300 . ? C02B C04A 1.40(3) . ? C02C H02C 0.9300 . ? C02C C03T 1.35(3) . ? C02D C041 1.43(2) . ? C02E H02E 0.9300 . ? C02E C02H 1.35(3) . ? C02E C02L 1.40(2) . ? C02F H02F 0.9300 . ? F02G C4 1.32(3) . ? C02H H02H 0.9300 . ? C02H C03M 1.40(3) . ? C02I C03W 1.43(2) . ? C02J H02J 0.9300 . ? C02J C03A 1.40(3) . ? C02J C03Q 1.36(3) . ? C02K C035 1.43(2) . ? C02K C047 1.38(3) . ? C02M H02M 0.9300 . ? C02M C03F 1.37(2) . ? F02N C7 1.37(3) . ? F02O C4 1.37(3) . ? C02P C034 1.36(3) . ? C02P C04F 1.44(3) . ? C02Q H02Q 0.9300 . ? C02Q C037 1.38(2) . ? C02Q C053 1.42(2) . ? C02R C02W 1.38(3) . ? C02R C03D 1.40(3) . ? C02S H02S 0.9300 . ? C02S C02T 1.37(3) . ? C02S C04Q 1.42(3) . ? C02T H02T 0.9300 . ? C02U H02U 0.9300 . ? C02U C03K 1.43(2) . ? C02V H02V 0.9300 . ? C02V C050 1.36(3) . ? C02W H02W 0.9300 . ? C02W C04N 1.38(3) . ? C02X C04O 1.28(3) . ? C02X C04W 1.39(3) . ? C02Y H02Y 0.9300 . ? C02Y C04I 1.41(3) . ? C02Z H02Z 0.9300 . ? C02Z C037 1.38(2) . ? C02Z C03X 1.38(3) . ? C030 H030 0.9300 . ? C030 C04E 1.42(2) . ? C031 C04U 1.48(3) . ? C031 C058 1.35(3) . ? C032 H032 0.9300 . ? C032 C03F 1.35(2) . ? C034 H034 0.9300 . ? C034 C05C 1.40(3) . ? C035 H035 0.9300 . ? C035 C03O 1.38(3) . ? C036 C04M 1.38(3) . ? C036 C04Z 1.40(3) . ? C039 H039 0.9300 . ? C039 C03E 1.35(3) . ? C039 C03Z 1.41(3) . ? C03A H03A 0.9300 . ? C03A C03W 1.32(3) . ? C03B H03B 0.9300 . ? C03B C03C 1.40(2) . ? C03B C04E 1.39(3) . ? C03C H03C 0.9300 . ? C03D H03D 0.9300 . ? C03D C03J 1.40(3) . ? C03E H03E 0.9300 . ? C03E C046 1.36(3) . ? C03F H03F 0.9300 . ? C03G C04H 1.34(3) . ? C03G C05G 1.44(2) . ? C03H H03H 0.9300 . ? C03H C03M 1.33(3) . ? C03I H03I 0.9300 . ? C03I C045 1.37(2) . ? C03I C04J 1.36(3) . ? C03J H03J 0.9300 . ? C03J C04Y 1.38(3) . ? C03K H03K 0.9300 . ? C03K C04C 1.34(3) . ? C03L H03L 0.9300 . ? C03L C05B 1.44(3) . ? C03M H03M 0.9300 . ? C03N C04X 1.38(3) . ? C03N C05H 1.37(2) . ? C03O H03O 0.9300 . ? C03O C6 1.44(3) . ? C03P H03P 0.9300 . ? C03P C046 1.39(3) . ? C03Q H03Q 0.9300 . ? C03S C049 1.38(3) . ? C03S C37 1.34(3) . ? C03T H03T 0.9300 . ? C03T C052 1.42(2) . ? C03V H03V 0.9300 . ? C03V C11 1.37(4) . ? C03W H03W 0.9300 . ? C03X H03X 0.9300 . ? C03X C04L 1.37(3) . ? C03Y H03Y 0.9300 . ? C03Y C055 1.33(3) . ? C03Z H03Z 0.9300 . ? C040 H040 0.9300 . ? C040 C04Q 1.33(2) . ? C041 H041 0.9300 . ? C041 C05B 1.30(2) . ? C042 H042 0.9300 . ? C042 C05N 1.40(3) . ? C043 H043 0.9300 . ? C043 C04G 1.42(3) . ? C043 C04I 1.41(3) . ? C044 H044 0.9300 . ? C044 C04B 1.38(3) . ? C044 C14 1.43(4) . ? C045 H045 0.9300 . ? C046 H046 0.9300 . ? C047 H047 0.9300 . ? C047 C054 1.41(3) . ? C048 H048 0.9300 . ? C048 C9 1.32(3) . ? C049 H049 0.9300 . ? C049 C05M 1.38(3) . ? C04A H04A 0.9300 . ? C04A C05F 1.33(3) . ? C04B C04K 1.39(3) . ? C04C H04C 0.9300 . ? C04C C9 1.38(3) . ? C04E H04E 0.9300 . ? C04F H04F 0.9300 . ? C04F C05O 1.37(3) . ? C04G H04G 0.9300 . ? C04H H04H 0.9300 . ? C04H C057 1.30(3) . ? C04I H04I 0.9300 . ? C04J H04J 0.9300 . ? C04J C04P 1.47(3) . ? C04K H04K 0.9300 . ? C04K C27 1.35(4) . ? C04L H04L 0.9300 . ? C04L C053 1.38(3) . ? C04M H04M 0.9300 . ? C04M C38 1.34(3) . ? C04N H04N 0.9300 . ? C04N C04Y 1.39(3) . ? C04O H04O 0.9300 . ? C04O C26 1.47(4) . ? C04P H04P 0.9300 . ? C04Q H04Q 0.9300 . ? C04S H04S 0.9300 . ? C04S C056 1.45(3) . ? C04U H04U 0.9300 . ? C04U C33 1.32(3) . ? C04W H04W 0.9300 . ? C04W C12 1.36(3) . ? C04X H04X 0.9300 . ? C04X C051 1.39(3) . ? C04Y H04Y 0.9300 . ? C04Z H04Z 0.9300 . ? C04Z C31 1.44(3) . ? C050 H050 0.9300 . ? C050 C05N 1.32(3) . ? C051 H051 0.9300 . ? C051 C059 1.34(3) . ? C052 H052 0.9300 . ? C053 H053 0.9300 . ? C054 H054 0.9300 . ? C054 C6 1.38(3) . ? C055 H055 0.9300 . ? C055 C056 1.35(3) . ? C056 H056 0.9300 . ? C057 H057 0.9300 . ? C057 C1 1.27(3) . ? C058 H058 0.9300 . ? C058 C39 1.40(3) . ? C059 H059 0.9300 . ? C059 C05I 1.41(3) . ? C05A H05A 0.9300 . ? C05A C33 1.28(3) . ? C05A C39 1.33(3) . ? C05B H05B 0.9300 . ? C05C H05C 0.9300 . ? C05C C05L 1.40(4) . ? C05F H05F 0.9300 . ? C05F C11 1.36(4) . ? C05G H05G 0.9300 . ? C05G C25 1.41(4) . ? C05H H05H 0.9300 . ? C05H C05I 1.41(2) . ? C05I H05I 0.9300 . ? C05J H05J 0.9300 . ? C05J C12 1.31(4) . ? C05J C26 1.38(4) . ? C05L H05L 0.9300 . ? C05L C05O 1.48(4) . ? C05M H05M 0.9300 . ? C05M C41 1.38(5) . ? C05N H05N 0.9300 . ? C05O H05O 0.9300 . ? C37 H37 0.9300 . ? C37 C53 1.44(3) . ? C41 H41 0.9300 . ? C41 C53 1.31(5) . ? C48 H48 0.9300 . ? C48 C04V 1.3900 . ? C48 C34 1.3900 . ? C04V H04V 0.9300 . ? C04V C04R 1.3900 . ? C04R H04R 0.9300 . ? C04R C033 1.3900 . ? C033 H033 0.9300 . ? C033 C03R 1.3900 . ? C03R C34 1.3900 . ? C34 H34 0.9300 . ? C53 H53 0.9300 . ? C6 H6 0.9300 . ? C1 H1 0.9300 . ? C1 C25 1.38(4) . ? C9 H9 0.9300 . ? C11 H11 0.9300 . ? C24 H24 0.9300 . ? C24 C31 1.34(5) . ? C24 C38 1.33(6) . ? C25 H25 0.9300 . ? C31 H31 0.9300 . ? C33 H33 0.9300 . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C12 H12 0.9300 . ? C14 H14 0.9300 . ? C14 C5 1.33(5) . ? C5 H5 0.9300 . ? C5 C27 1.43(4) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? S1 O11 1.475(18) . ? S1 O38 1.467(18) . ? S1 C2 1.846(19) . ? S1 N16 1.565(18) . ? F17 C2 1.326(19) . ? F19 C2 1.381(19) . ? F47 C2 1.360(19) . ? S2 N16 1.583(18) . ? S2 O8 1.412(18) . ? S2 O13 1.478(18) . ? S2 C3 1.839(18) . ? C3 F1 1.362(11) . ? C3 F59 1.352(11) . ? C3 F60 1.358(11) . ? 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 Au2 C00N C00Z C01W -137.6(12) . . . . ? Au2 C00N C00Z C026 41.5(17) . . . . ? Au2 C00N C018 Au03 -49.9(12) . . . . ? Au2 C00N C018 C01G 137.7(11) . . . . ? Au2 C00O C00P C011 157.1(11) . . . . ? Au2 C00O C00P C01K -30.6(17) . . . . ? Au2 C00O C01C Au08 37.1(15) . . . . ? Au2 C00O C01C C016 -154.0(12) . . . . ? Au02 C00N C00Z C01W 128.1(13) . . . . ? Au02 C00N C00Z C026 -52.7(17) . . . . ? Au02 C00N C018 Au03 38.8(10) . . . . ? Au02 C00N C018 C01G -133.6(11) . . . . ? Au02 C00Q C00U C023 -171.3(12) . . . . ? Au02 C00Q C00X Au05 -29.4(18) . . . . ? Au02 C00Q C00X Au09 53.6(12) . . . . ? Au02 C00Q C00X C01A 173.5(12) . . . . ? Au03 C013 C01F C024 -49.4(16) . . . . ? Au03 C013 C01F C02D 131.7(11) . . . . ? Au03 C018 C01G C01J -168.3(12) . . . . ? Au04 C013 C01F C024 40.7(17) . . . . ? Au04 C013 C01F C02D -138.3(11) . . . . ? Au04 C019 C01S C01V 143.1(13) . . . . ? Au04 C019 C01S C030 -33(2) . . . . ? Au05 C00T C01Q C01N 138.6(11) . . . . ? Au05 C00T C01Q C040 -49.5(17) . . . . ? Au05 C00X C01A C02I -160.3(13) . . . . ? Au05 C00X C01A C03Q 17(2) . . . . ? Au06 C00O C00P C011 -112.5(14) . . . . ? Au06 C00O C00P C01K 59.8(15) . . . . ? Au06 C00O C01C Au08 -46.7(11) . . . . ? Au06 C00O C01C C016 122.2(13) . . . . ? Au06 C00R C00T Au05 44.6(13) . . . . ? Au06 C00R C00T Au07 -42.5(13) . . . . ? Au06 C00R C00T C01Q 180.0(9) . . . . ? Au06 C00R C015 C01B -179.1(11) . . . . ? Au07 C00T C01Q C01N -132.0(13) . . . . ? Au07 C00T C01Q C040 39.9(18) . . . . ? Au07 C00W C012 C01Y 172.8(11) . . . . ? Au07 C00W C019 Au04 44.4(16) . . . . ? Au07 C00W C019 Au08 -38.7(11) . . . . ? Au07 C00W C019 C01S -173.5(11) . . . . ? Au08 C019 C01S C01V -129.8(14) . . . . ? Au08 C019 C01S C030 54.3(19) . . . . ? Au09 C00Q C00U C023 -65.2(19) . . . . ? Au09 C00Q C00X Au05 -82.9(10) . . . . ? Au09 C00Q C00X C01A 119.9(18) . . . . ? Au09 C00V C013 Au03 49.3(12) . . . . ? Au09 C00V C013 Au04 -37.3(14) . . . . ? Au09 C00V C013 C01F -176.6(10) . . . . ? Au09 C00V C017 C00Y 175.2(9) . . . . ? Au09 C00X C01A C02I 105.8(15) . . . . ? Au09 C00X C01A C03Q -76.7(18) . . . . ? Au0A P00F C01Z C02U 140.0(13) . . . . ? Au0A P00F C01Z C048 -37.1(16) . . . . ? Au0A P00F C022 C01M -60.5(14) . . . . ? Au0A P00F C022 C02Y 103.7(14) . . . . ? Au0A P00F C037 C02Q -35.6(17) . . . . ? Au0A P00F C037 C02Z 147.3(13) . . . . ? Au0B P00G C010 C014 -38.7(14) . . . . ? Au0B P00G C010 C01H 137.0(13) . . . . ? Au0B P00G C01E C01U 150.4(14) . . . . ? Au0B P00G C01E C045 -31.5(17) . . . . ? Au0B P00G C02L C027 -43.2(13) . . . . ? Au0B P00G C02L C02E 136.4(11) . . . . ? Au0B C00V C013 Au03 -23.1(9) . . . . ? Au0B C00V C013 Au04 -109.8(8) . . . . ? Au0B C00V C013 C01F 110.9(13) . . . . ? Au0B C00V C017 C00Y -114.6(11) . . . . ? Au0C P00H C01P C01L 24.6(16) . . . . ? Au0C P00H C01P C02V -154.6(13) . . . . ? Au0C P00H C01R C02B 62.0(14) . . . . ? Au0C P00H C01R C03V -117.0(16) . . . . ? Au0C P00H C03R C033 4.5(9) . . . . ? Au0C P00H C03R C34 -171.8(7) . . . . ? Au P00I C020 C025 52.5(17) . . . . ? Au P00I C020 C03Y -125.1(17) . . . . ? Au P00I C031 C04U 21(2) . . . . ? Au P00I C031 C058 -144(2) . . . . ? Au P00I C03G C04H 57(2) . . . . ? Au P00I C03G C05G -105(2) . . . . ? Au C00W C012 C01Y -106.7(14) . . . . ? Au C00W C019 Au04 -28.4(12) . . . . ? Au C00W C019 Au08 -111.5(7) . . . . ? Au C00W C019 C01S 113.6(14) . . . . ? Au0E P00J C02R C02W 60.1(14) . . . . ? Au0E P00J C02R C03D -109.4(14) . . . . ? Au0E P00J C02X C04O 41(2) . . . . ? Au0E P00J C02X C04W -130.1(17) . . . . ? Au0E P00J C04B C044 39.0(18) . . . . ? Au0E P00J C04B C04K -137.2(17) . . . . ? P00F C01Z C02U C03K -179.7(14) . . . . ? P00F C01Z C048 C9 178.7(19) . . . . ? P00F C022 C02Y C04I -171.7(14) . . . . ? P00G C010 C014 C021 178.0(13) . . . . ? P00G C010 C01H C02F -178.1(13) . . . . ? P00G C01E C01U C04P 174.0(18) . . . . ? P00G C01E C045 C03I 178.2(16) . . . . ? P00H C01P C02V C050 -173.0(16) . . . . ? P00H C01R C02B C04A -178.2(13) . . . . ? P00H C01R C03V C11 179.3(18) . . . . ? P00H C03R C34 C48 176.3(10) . . . . ? P00I C020 C025 C04S -178.0(15) . . . . ? P00I C020 C03Y C055 177.7(18) . . . . ? P00I C031 C04U C33 176(2) . . . . ? P00I C031 C058 C39 172(3) . . . . ? P00I C03G C04H C057 -171(2) . . . . ? P00I C03G C05G C25 170(2) . . . . ? P00J C02R C02W C04N -174.8(15) . . . . ? P00J C02R C03D C03J 173.9(15) . . . . ? P00J C02X C04O C26 -177(2) . . . . ? P00J C02X C04W C12 175(2) . . . . ? P00J C04B C04K C27 175(2) . . . . ? C00N C00Z C01W C01J -2(2) . . . . ? C00N C00Z C01W C02C 177.2(16) . . . . ? C00N C00Z C026 C052 -179.0(15) . . . . ? C00N C018 C01G C01J 4(2) . . . . ? C00O C00P C011 C01O -8(2) . . . . ? C00O C00P C011 C032 175.3(15) . . . . ? C00O C00P C01K C02M -176.1(14) . . . . ? C00P C00O C01C Au08 -175.0(10) . . . . ? C00P C00O C01C C016 -6(2) . . . . ? C00P C011 C01O C016 4(2) . . . . ? C00P C011 C01O C03S -178.6(16) . . . . ? C00P C011 C032 C03F -1(3) . . . . ? C00P C01K C02M C03F 2(3) . . . . ? C00Q C00U C023 C02I -2(2) . . . . ? C00Q C00U C023 C02P 175.3(15) . . . . ? C00Q C00X C01A C02I -3(3) . . . . ? C00Q C00X C01A C03Q 174.9(16) . . . . ? C00R C00T C01Q C01N 3(2) . . . . ? C00R C00T C01Q C040 175.3(14) . . . . ? C00R C015 C01B C01N -5(2) . . . . ? C00R C015 C01B C02K 176.2(13) . . . . ? O00S S00K N04D S00L 8(2) . . . . ? O00S S00K C7 F01D 64(2) . . . . ? O00S S00K C7 F01T -61(2) . . . . ? O00S S00K C7 F02N 172.7(18) . . . . ? C00T C00R C015 C01B 1(2) . . . . ? C00T C01Q C040 C04Q -171.3(17) . . . . ? C00U C00Q C00X Au05 158.8(11) . . . . ? C00U C00Q C00X Au09 -118.2(12) . . . . ? C00U C00Q C00X C01A 2(2) . . . . ? C00U C023 C02I C01A 1(2) . . . . ? C00U C023 C02I C03W -179.1(16) . . . . ? C00U C023 C02P C034 52(2) . . . . ? C00U C023 C02P C04F -122.0(18) . . . . ? C00V C013 C01F C024 179.8(13) . . . . ? C00V C013 C01F C02D 1(2) . . . . ? C00W C012 C01Y C01V 3(2) . . . . ? C00W C012 C01Y C03N -176.2(14) . . . . ? C00W C019 C01S C01V -2(2) . . . . ? C00W C019 C01S C030 -177.5(16) . . . . ? C00X C00Q C00U C023 1(2) . . . . ? C00X C01A C02I C023 1(2) . . . . ? C00X C01A C02I C03W -178.6(17) . . . . ? C00X C01A C03Q C02J 178.9(18) . . . . ? C00Y C028 C03P C046 -175.4(17) . . . . ? C00Y C028 C03Z C039 174.4(16) . . . . ? C00Y C02D C041 C05B 179.0(15) . . . . ? C00Z C00N C018 Au03 171.3(10) . . . . ? C00Z C00N C018 C01G -1.1(19) . . . . ? C00Z C01W C02C C03T 3(3) . . . . ? C00Z C026 C052 C03T 1(3) . . . . ? C010 P00G C01E C01U 26.5(18) . . . . ? C010 P00G C01E C045 -155.3(15) . . . . ? C010 P00G C02L C027 76.2(13) . . . . ? C010 P00G C02L C02E -104.1(13) . . . . ? C010 C014 C021 C02A -2(3) . . . . ? C010 C01H C02F C02A 3(3) . . . . ? C011 C00P C01K C02M -3(2) . . . . ? C011 C01O C03S C049 128(2) . . . . ? C011 C01O C03S C37 -60(3) . . . . ? C011 C032 C03F C02M 0(3) . . . . ? C012 C00W C019 Au04 -142.9(11) . . . . ? C012 C00W C019 Au08 134.0(11) . . . . ? C012 C00W C019 C01S -1(2) . . . . ? C012 C01Y C03N C04X -55(2) . . . . ? C012 C01Y C03N C05H 127(2) . . . . ? C013 C00V C017 C00Y -1.3(19) . . . . ? C013 C01F C024 C03L 179.8(14) . . . . ? C013 C01F C02D C00Y -0.1(19) . . . . ? C013 C01F C02D C041 -175.2(13) . . . . ? C014 C010 C01H C02F -2(2) . . . . ? C014 C021 C02A C02F 2(3) . . . . ? C015 C00R C00T Au05 -135.9(11) . . . . ? C015 C00R C00T Au07 137.0(11) . . . . ? C015 C00R C00T C01Q 0(2) . . . . ? C015 C01B C01N C01Q 8(2) . . . . ? C015 C01B C01N C02T -172.2(14) . . . . ? C015 C01B C02K C035 -130.6(17) . . . . ? C015 C01B C02K C047 46(2) . . . . ? C016 C01O C03S C049 -55(2) . . . . ? C016 C01O C03S C37 118(2) . . . . ? C017 C00V C013 Au03 -134.3(11) . . . . ? C017 C00V C013 Au04 139.1(10) . . . . ? C017 C00V C013 C01F 0(2) . . . . ? C017 C00Y C028 C03P 123.3(17) . . . . ? C017 C00Y C028 C03Z -49(2) . . . . ? C017 C00Y C02D C01F -1(2) . . . . ? C017 C00Y C02D C041 173.3(14) . . . . ? C018 C00N C00Z C01W 0(2) . . . . ? C018 C00N C00Z C026 179.4(14) . . . . ? C018 C01G C01J C01W -5(3) . . . . ? C018 C01G C01J C036 175.9(16) . . . . ? C019 C00W C012 C01Y 0(2) . . . . ? C019 C01S C01V C01Y 5(2) . . . . ? C019 C01S C01V C03C -171.4(16) . . . . ? C019 C01S C030 C04E 174.1(17) . . . . ? C01A C02I C03W C03A -2(3) . . . . ? C01B C01N C01Q C00T -7(2) . . . . ? C01B C01N C01Q C040 -179.2(14) . . . . ? C01B C01N C02T C02S 178.4(16) . . . . ? C01B C02K C035 C03O 175.1(17) . . . . ? C01B C02K C047 C054 -170.8(19) . . . . ? C01C C00O C00P C011 9(2) . . . . ? C01C C00O C00P C01K -178.7(13) . . . . ? C01C C016 C01O C011 -2(3) . . . . ? C01C C016 C01O C03S -179.2(16) . . . . ? C01E P00G C010 C014 87.6(14) . . . . ? C01E P00G C010 C01H -96.7(15) . . . . ? C01E P00G C02L C027 -168.3(12) . . . . ? C01E P00G C02L C02E 11.4(14) . . . . ? C01E C01U C04P C04J 10(3) . . . . ? C01F C024 C03L C05B -3(2) . . . . ? C01F C02D C041 C05B -6(2) . . . . ? C01G C01J C01W C00Z 4(3) . . . . ? C01G C01J C01W C02C -174.6(18) . . . . ? C01G C01J C036 C04M -126(2) . . . . ? C01G C01J C036 C04Z 51(3) . . . . ? C01H C010 C014 C021 2(2) . . . . ? O01I S00K N04D S00L 144.6(17) . . . . ? O01I S00K C7 F01D -62(2) . . . . ? O01I S00K C7 F01T 173(2) . . . . ? O01I S00K C7 F02N 47(2) . . . . ? C01J C01W C02C C03T -179(2) . . . . ? C01J C036 C04M C38 169(3) . . . . ? C01J C036 C04Z C31 -174.0(19) . . . . ? C01K C00P C011 C01O 179.6(14) . . . . ? C01K C00P C011 C032 3(2) . . . . ? C01K C02M C03F C032 0(3) . . . . ? C01L C01P C02V C050 8(3) . . . . ? C01L C042 C05N C050 1(3) . . . . ? C01M C022 C02Y C04I -7(2) . . . . ? C01N C01B C02K C035 51(2) . . . . ? C01N C01B C02K C047 -133.0(18) . . . . ? C01N C01Q C040 C04Q 1(3) . . . . ? C01O C011 C032 C03F -177.5(17) . . . . ? C01O C016 C01C Au08 171.9(13) . . . . ? C01O C016 C01C C00O 3(2) . . . . ? C01O C03S C049 C05M 175(2) . . . . ? C01O C03S C37 C53 -180(2) . . . . ? C01P P00H C01R C02B -62.6(15) . . . . ? C01P P00H C01R C03V 118.4(17) . . . . ? C01P P00H C03R C033 132.1(9) . . . . ? C01P P00H C03R C34 -44.2(10) . . . . ? C01P C01L C042 C05N 0(3) . . . . ? C01P C02V C050 C05N -7(3) . . . . ? C01Q C01N C02T C02S -1(2) . . . . ? C01Q C040 C04Q C02S -2(3) . . . . ? C01R P00H C01P C01L 145.8(15) . . . . ? C01R P00H C01P C02V -33.4(17) . . . . ? C01R P00H C03R C033 -116.2(9) . . . . ? C01R P00H C03R C34 67.5(10) . . . . ? C01R C02B C04A C05F -1(3) . . . . ? C01R C03V C11 C05F -1(4) . . . . ? C01S C01V C01Y C012 -6(2) . . . . ? C01S C01V C01Y C03N 173.7(16) . . . . ? C01S C01V C03C C03B -3(3) . . . . ? C01S C030 C04E C03B -3(3) . . . . ? C01U C01E C045 C03I -4(3) . . . . ? C01V C01S C030 C04E -2(3) . . . . ? C01V C01Y C03N C04X 126.0(19) . . . . ? C01V C01Y C03N C05H -52(3) . . . . ? C01W C00Z C026 C052 0(2) . . . . ? C01W C01J C036 C04M 56(3) . . . . ? C01W C01J C036 C04Z -128(2) . . . . ? C01W C02C C03T C052 -1(3) . . . . ? C01Y C01V C03C C03B -179.0(18) . . . . ? C01Y C03N C04X C051 177.2(19) . . . . ? C01Y C03N C05H C05I -179.3(19) . . . . ? C01Z P00F C022 C01M 63.2(15) . . . . ? C01Z P00F C022 C02Y -132.6(14) . . . . ? C01Z P00F C037 C02Q -160.1(15) . . . . ? C01Z P00F C037 C02Z 22.7(17) . . . . ? C01Z C02U C03K C04C 0(3) . . . . ? C01Z C048 C9 C04C 2(4) . . . . ? C020 P00I C031 C04U 164.7(18) . . . . ? C020 P00I C031 C058 0(2) . . . . ? C020 P00I C03G C04H -72(2) . . . . ? C020 P00I C03G C05G 126(2) . . . . ? C020 C025 C04S C056 -1(3) . . . . ? C020 C03Y C055 C056 2(4) . . . . ? C021 C02A C02F C01H -2(3) . . . . ? C022 P00F C01Z C02U 18.6(17) . . . . ? C022 P00F C01Z C048 -158.4(15) . . . . ? C022 P00F C037 C02Q 83.0(16) . . . . ? C022 P00F C037 C02Z -94.1(16) . . . . ? C022 C01M C04G C043 -5(3) . . . . ? C022 C02Y C04I C043 5(3) . . . . ? C023 C02I C03W C03A 177.9(19) . . . . ? C023 C02P C034 C05C 179(2) . . . . ? C023 C02P C04F C05O 177.4(19) . . . . ? C024 C01F C02D C00Y -179.1(13) . . . . ? C024 C01F C02D C041 5.8(19) . . . . ? C024 C03L C05B C041 3(3) . . . . ? C025 C020 C03Y C055 0(3) . . . . ? C025 C04S C056 C055 3(3) . . . . ? C026 C00Z C01W C01J 179.2(15) . . . . ? C026 C00Z C01W C02C -2(2) . . . . ? C027 C03H C03M C02H -2(3) . . . . ? C028 C00Y C017 C00V -178.3(12) . . . . ? C028 C00Y C02D C01F 179.1(12) . . . . ? C028 C00Y C02D C041 -6(2) . . . . ? C028 C03P C046 C03E 6(3) . . . . ? C02B C01R C03V C11 0(3) . . . . ? C02B C04A C05F C11 0(3) . . . . ? C02C C03T C052 C026 -1(3) . . . . ? C02D C00Y C017 C00V 2.1(19) . . . . ? C02D C00Y C028 C03P -57(2) . . . . ? C02D C00Y C028 C03Z 130.9(16) . . . . ? C02D C01F C024 C03L -1(2) . . . . ? C02D C041 C05B C03L 2(3) . . . . ? C02E C02H C03M C03H 3(3) . . . . ? C02H C02E C02L P00G -176.9(12) . . . . ? C02H C02E C02L C027 3(2) . . . . ? C02I C01A C03Q C02J -3(3) . . . . ? C02I C023 C02P C034 -130.6(19) . . . . ? C02I C023 C02P C04F 55(2) . . . . ? C02J C03A C03W C02I 0(3) . . . . ? C02K C01B C01N C01Q -173.6(13) . . . . ? C02K C01B C01N C02T 6(2) . . . . ? C02K C035 C03O C6 -3(3) . . . . ? C02K C047 C054 C6 -5(3) . . . . ? C02L P00G C010 C014 -156.3(13) . . . . ? C02L P00G C010 C01H 19.4(16) . . . . ? C02L P00G C01E C01U -88.8(16) . . . . ? C02L P00G C01E C045 89.3(16) . . . . ? C02L C027 C03H C03M 2(3) . . . . ? C02L C02E C02H C03M -4(2) . . . . ? C02P C023 C02I C01A -176.1(15) . . . . ? C02P C023 C02I C03W 4(3) . . . . ? C02P C034 C05C C05L 6(4) . . . . ? C02P C04F C05O C05L 1(3) . . . . ? C02R P00J C02X C04O -80(2) . . . . ? C02R P00J C02X C04W 108.7(19) . . . . ? C02R P00J C04B C044 159.4(16) . . . . ? C02R P00J C04B C04K -17(2) . . . . ? C02R C02W C04N C04Y 5(3) . . . . ? C02R C03D C03J C04Y -4(3) . . . . ? C02T C01N C01Q C00T 172.8(13) . . . . ? C02T C01N C01Q C040 1(2) . . . . ? C02T C02S C04Q C040 1(3) . . . . ? C02U C01Z C048 C9 1(3) . . . . ? C02U C03K C04C C9 3(3) . . . . ? C02V C050 C05N C042 3(4) . . . . ? C02W C02R C03D C03J 5(3) . . . . ? C02W C04N C04Y C03J -4(3) . . . . ? C02X P00J C02R C02W -177.7(14) . . . . ? C02X P00J C02R C03D 12.8(17) . . . . ? C02X P00J C04B C044 -82.4(18) . . . . ? C02X P00J C04B C04K 101(2) . . . . ? C02X C04O C26 C05J 6(4) . . . . ? C02X C04W C12 C05J -4(4) . . . . ? C02Z C03X C04L C053 -1(4) . . . . ? C030 C01S C01V C01Y -179.2(16) . . . . ? C030 C01S C01V C03C 5(3) . . . . ? C031 P00I C020 C025 -84.7(15) . . . . ? C031 P00I C020 C03Y 97.7(18) . . . . ? C031 P00I C03G C04H 173(2) . . . . ? C031 P00I C03G C05G 11(3) . . . . ? C031 C04U C33 C05A 18(5) . . . . ? C031 C058 C39 C05A 5(6) . . . . ? C032 C011 C01O C016 -179.2(16) . . . . ? C032 C011 C01O C03S -2(3) . . . . ? C034 C02P C04F C05O 3(3) . . . . ? C034 C05C C05L C05O -2(4) . . . . ? C035 C02K C047 C054 5(3) . . . . ? C035 C03O C6 C054 3(4) . . . . ? C036 C01J C01W C00Z -177.0(17) . . . . ? C036 C01J C01W C02C 4(3) . . . . ? C036 C04M C38 C24 12(6) . . . . ? C036 C04Z C31 C24 -2(4) . . . . ? C037 P00F C01Z C02U -96.3(16) . . . . ? C037 P00F C01Z C048 86.7(15) . . . . ? C037 P00F C022 C01M 179.2(13) . . . . ? C037 P00F C022 C02Y -16.5(16) . . . . ? C037 C02Q C053 C04L 3(3) . . . . ? C037 C02Z C03X C04L 2(3) . . . . ? O038 S00L N04D S00K 16(2) . . . . ? O038 S00L C4 F01X -60(2) . . . . ? O038 S00L C4 F02G 179.1(18) . . . . ? O038 S00L C4 F02O 50(2) . . . . ? C039 C03E C046 C03P -7(3) . . . . ? C03A C02J C03Q C01A 2(3) . . . . ? C03C C01V C01Y C012 170.4(16) . . . . ? C03C C01V C01Y C03N -10(3) . . . . ? C03C C03B C04E C030 5(3) . . . . ? C03D C02R C02W C04N -5(3) . . . . ? C03D C03J C04Y C04N 3(4) . . . . ? C03E C039 C03Z C028 -4(3) . . . . ? C03G P00I C020 C025 159.1(14) . . . . ? C03G P00I C020 C03Y -18.6(19) . . . . ? C03G P00I C031 C04U -80(2) . . . . ? C03G P00I C031 C058 115(2) . . . . ? C03G C04H C057 C1 1(5) . . . . ? C03G C05G C25 C1 1(5) . . . . ? C03H C027 C02L P00G 178.0(12) . . . . ? C03H C027 C02L C02E -2(2) . . . . ? C03I C04J C04P C01U -8(4) . . . . ? C03K C04C C9 C048 -5(4) . . . . ? C03N C04X C051 C059 4(4) . . . . ? C03N C05H C05I C059 0(4) . . . . ? C03P C028 C03Z C039 2(2) . . . . ? C03Q C01A C02I C023 -176.6(16) . . . . ? C03Q C01A C02I C03W 4(2) . . . . ? C03Q C02J C03A C03W 0(3) . . . . ? C03S C049 C05M C41 0(4) . . . . ? C03S C37 C53 C41 10(4) . . . . ? O03U S00L N04D S00K 157.0(18) . . . . ? O03U S00L C4 F01X 176.1(19) . . . . ? O03U S00L C4 F02G 55(2) . . . . ? O03U S00L C4 F02O -73(2) . . . . ? C03V C01R C02B C04A 1(3) . . . . ? C03X C02Z C037 P00F 176.6(16) . . . . ? C03X C02Z C037 C02Q 0(3) . . . . ? C03X C04L C053 C02Q -1(4) . . . . ? C03Y C020 C025 C04S 0(3) . . . . ? C03Y C055 C056 C04S -3(4) . . . . ? C03Z C028 C03P C046 -3(3) . . . . ? C03Z C039 C03E C046 6(3) . . . . ? C042 C01L C01P P00H 176.5(15) . . . . ? C042 C01L C01P C02V -4(3) . . . . ? C044 C04B C04K C27 -2(4) . . . . ? C044 C14 C5 C27 5(5) . . . . ? C045 C01E C01U C04P -4(3) . . . . ? C045 C03I C04J C04P 1(4) . . . . ? C047 C02K C035 C03O -1(3) . . . . ? C047 C054 C6 C03O 1(4) . . . . ? C048 C01Z C02U C03K -3(3) . . . . ? C049 C03S C37 C53 -7(3) . . . . ? C049 C05M C41 C53 3(5) . . . . ? C04A C05F C11 C03V 1(4) . . . . ? C04B P00J C02R C02W -61.3(15) . . . . ? C04B P00J C02R C03D 129.2(15) . . . . ? C04B P00J C02X C04O 163(2) . . . . ? C04B P00J C02X C04W -9(2) . . . . ? C04B C044 C14 C5 -3(5) . . . . ? C04B C04K C27 C5 4(4) . . . . ? N04D S00K C7 F01D -173(2) . . . . ? N04D S00K C7 F01T 61(2) . . . . ? N04D S00K C7 F02N -64(2) . . . . ? N04D S00L C4 F01X 62(2) . . . . ? N04D S00L C4 F02G -59(2) . . . . ? N04D S00L C4 F02O 173(2) . . . . ? C04E C03B C03C C01V -2(3) . . . . ? C04F C02P C034 C05C -7(3) . . . . ? C04G C01M C022 P00F 171.7(14) . . . . ? C04G C01M C022 C02Y 7(3) . . . . ? C04G C043 C04I C02Y -3(3) . . . . ? C04H C03G C05G C25 6(4) . . . . ? C04H C057 C1 C25 8(5) . . . . ? C04I C043 C04G C01M 2(3) . . . . ? C04J C03I C045 C01E 5(3) . . . . ? C04M C036 C04Z C31 3(3) . . . . ? C04O C02X C04W C12 4(4) . . . . ? C04Q C02S C02T C01N 1(3) . . . . ? C04U C031 C058 C39 6(4) . . . . ? C04W C02X C04O C26 -6(4) . . . . ? C04X C03N C05H C05I 3(3) . . . . ? C04X C051 C059 C05I 0(4) . . . . ? C04Z C036 C04M C38 -8(4) . . . . ? C051 C059 C05I C05H -2(4) . . . . ? C053 C02Q C037 P00F -179.1(16) . . . . ? C053 C02Q C037 C02Z -2(3) . . . . ? C057 C1 C25 C05G -9(6) . . . . ? C058 C031 C04U C33 -17(4) . . . . ? C05C C05L C05O C04F -2(4) . . . . ? C05G C03G C04H C057 -8(4) . . . . ? C05H C03N C04X C051 -5(3) . . . . ? C05M C41 C53 C37 -8(5) . . . . ? C37 C03S C049 C05M 2(3) . . . . ? C48 C04V C04R C033 0.0 . . . . ? C04V C48 C34 C03R 0.0 . . . . ? C04V C04R C033 C03R 0.0 . . . . ? C04R C033 C03R P00H -176.4(10) . . . . ? C04R C033 C03R C34 0.0 . . . . ? C033 C03R C34 C48 0.0 . . . . ? C03R P00H C01P C01L -102.4(15) . . . . ? C03R P00H C01P C02V 78.4(16) . . . . ? C03R P00H C01R C02B -174.4(13) . . . . ? C03R P00H C01R C03V 6.6(18) . . . . ? C34 C48 C04V C04R 0.0 . . . . ? C4 S00L N04D S00K -99(2) . . . . ? C7 S00K N04D S00L -105(2) . . . . ? C31 C24 C38 C04M -11(6) . . . . ? C33 C05A C39 C058 -5(6) . . . . ? C38 C24 C31 C04Z 7(6) . . . . ? C39 C05A C33 C04U -6(6) . . . . ? C12 C05J C26 C04O -5(4) . . . . ? C14 C044 C04B P00J -176(2) . . . . ? C14 C044 C04B C04K 1(3) . . . . ? C14 C5 C27 C04K -6(5) . . . . ? C26 C05J C12 C04W 5(5) . . . . ? Au1 P00I C020 C025 33.8(15) . . . . ? Au1 P00I C020 C03Y -143.9(15) . . . . ? Au1 P00I C031 C04U 41(2) . . . . ? Au1 P00I C031 C058 -124(2) . . . . ? Au1 P00I C03G C04H 55(3) . . . . ? Au1 P00I C03G C05G -107(2) . . . . ? O11 S1 C2 F17 -57(3) . . . . ? O11 S1 C2 F19 67(3) . . . . ? O11 S1 C2 F47 -179(3) . . . . ? O11 S1 N16 S2 -170(3) . . . . ? O38 S1 C2 F17 175(3) . . . . ? O38 S1 C2 F19 -61(3) . . . . ? O38 S1 C2 F47 53(3) . . . . ? O38 S1 N16 S2 -43(4) . . . . ? C2 S1 N16 S2 80(3) . . . . ? N16 S1 C2 F17 55(3) . . . . ? N16 S1 C2 F19 179(2) . . . . ? N16 S1 C2 F47 -67(3) . . . . ? N16 S2 C3 F1 173(2) . . . . ? N16 S2 C3 F59 47(2) . . . . ? N16 S2 C3 F60 -68(2) . . . . ? O8 S2 N16 S1 -8(4) . . . . ? O8 S2 C3 F1 -74(3) . . . . ? O8 S2 C3 F59 160(3) . . . . ? O8 S2 C3 F60 45(3) . . . . ? O13 S2 N16 S1 -155(3) . . . . ? O13 S2 C3 F1 67(2) . . . . ? O13 S2 C3 F59 -59(3) . . . . ? O13 S2 C3 F60 -174(3) . . . . ? C3 S2 N16 S1 111(3) . . . . ? 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 -0.804 -0.304 0.304 1483.5 321.6 '7 CH3CH2OCH2CH3' 2 0.277 0.732 0.560 19.7 2.9 ? 3 0.438 0.767 0.419 7.2 0.8 ? 4 0.562 0.233 0.581 7.2 0.0 ? 5 0.723 0.268 0.440 19.7 0.0 ?