#------------------------------------------------------------------------------ #$Date: 2020-10-06 12:03:22 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257566 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705250.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_7705250 loop_ _publ_author_name 'Frogley, Benjamin J.' 'Hill, Anthony F.' _publ_section_title ; Carbyne decorated porphyrins. ; _journal_issue 35 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12390 _journal_page_last 12400 _journal_paper_doi 10.1039/d0dt02809f _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C116 H114 Au4 B4 Cl4 N28 O8 W4' _chemical_formula_sum 'C116 H114 Au4 B4 Cl4 N28 O8 W4' _chemical_formula_weight 3736.65 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-04-02 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2020-06-08 deposited with the CCDC. 2020-08-21 downloaded from the CCDC. ; _cell_angle_alpha 86.793(6) _cell_angle_beta 67.571(8) _cell_angle_gamma 80.675(6) _cell_formula_units_Z 1 _cell_length_a 15.2352(12) _cell_length_b 15.6101(10) _cell_length_c 16.9339(15) _cell_measurement_reflns_used 2569 _cell_measurement_temperature 150.01(10) _cell_measurement_theta_max 39.4570 _cell_measurement_theta_min 5.5100 _cell_volume 3673.3(5) _computing_cell_refinement 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.1297 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.967 _diffrn_measured_fraction_theta_max 0.967 _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 14.00 74.00 1.00 90.00 -- 42.11 -98.00 -93.00 60 2 \w -19.00 57.00 1.00 90.00 -- 42.11 -38.00-150.00 76 3 \w 14.00 114.00 1.00 90.00 -- 42.11 19.00-150.00 100 4 \w 7.00 75.00 1.00 90.00 -- 42.11 -99.00 0.00 68 5 \w 32.00 60.00 1.00 90.00 -- 42.11-125.00 90.00 28 6 \w 68.00 96.00 1.00 90.00 -- 42.11-125.00 90.00 28 7 \w -19.00 69.00 1.00 90.00 -- 42.11 -77.00 150.00 88 8 \w 40.00 72.00 1.00 90.00 -- 42.11 57.00 0.00 32 9 \w 62.00 114.00 1.00 90.00 -- 42.11 19.00 60.00 52 10 \w 32.00 78.00 1.00 90.00 -- 42.11 57.00 -30.00 46 11 \w -15.00 18.00 1.00 90.00 -- 42.11 -77.00 60.00 33 12 \w 30.00 68.00 1.00 90.00 -- 42.11 -77.00 60.00 38 13 \w -110.00 -52.00 1.00 90.00 -- -42.81 -57.00 90.00 58 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0413761000 _diffrn_orient_matrix_UB_12 0.0119392000 _diffrn_orient_matrix_UB_13 -0.0705967000 _diffrn_orient_matrix_UB_21 -0.0911553000 _diffrn_orient_matrix_UB_22 -0.0350447000 _diffrn_orient_matrix_UB_23 0.0603748000 _diffrn_orient_matrix_UB_31 -0.0472292000 _diffrn_orient_matrix_UB_32 0.0929091000 _diffrn_orient_matrix_UB_33 0.0325267000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0641 _diffrn_reflns_av_unetI/netI 0.0864 _diffrn_reflns_Laue_measured_fraction_full 0.967 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 9229 _diffrn_reflns_point_group_measured_fraction_full 0.967 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_theta_full 40.220 _diffrn_reflns_theta_max 40.220 _diffrn_reflns_theta_min 3.943 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 14.039 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.65796 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.689 _exptl_crystal_description plate _exptl_crystal_F_000 1770 _exptl_crystal_size_max 0.147 _exptl_crystal_size_mid 0.043 _exptl_crystal_size_min 0.022 _refine_diff_density_max 1.233 _refine_diff_density_min -0.786 _refine_diff_density_rms 0.118 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 762 _refine_ls_number_reflns 4364 _refine_ls_number_restraints 779 _refine_ls_restrained_S_all 0.925 _refine_ls_R_factor_all 0.0896 _refine_ls_R_factor_gt 0.0608 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0916P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1451 _refine_ls_wR_factor_ref 0.1704 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2920 _reflns_number_total 4364 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02809f2.cif _cod_data_source_block Compound_6 _cod_depositor_comments 'Adding full bibliography for 7705247--7705250.cif.' _cod_original_cell_volume 3673.4(5) _cod_database_code 7705250 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C116 H114 Au4 B4 Cl4 N28 O8 W4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 97.96 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 39.93 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups, All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances B2-H2 1.15 with sigma of 0.02 B1-H1 1.15 with sigma of 0.02 C57-C56 1.5 with sigma of 0.02 C56-C55 1.4 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C24) = Uanis(C1) 4. Rigid body (RIGU) restrains C34, C43, C39, C49, B2, C33, B1, C29, C10, C25, N10, C57, C52, C26, C56, C37, C27, C55, C1, C38, C11, C54, C024, C21, C35, C15, C45, C16, C44, O1, N14, C47, C20, C46, N4, W1, C14, C40, C6, N3, C3, Au2, C12, O4, N13, Au1, O2, O3, N12, Cl2, Cl1, N7, N9, N1, N5, C17, C13, C42, C18, C24, N6, C48, C19, C4, C9, N8, W2, C31, C32, C30, C51, C8, C36, C22, N11, C23, C53, C2, C28, C41, C50, C5, N2, C7 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: H13(0.5) H14(0.5) 6.a Ternary CH refined with riding coordinates and stretchable bonds: B1(H1), B2(H2) 6.b Me refined with riding coordinates: C30(H30A,H30B,H30C), C52(H52A,H52B,H52C), C57(H57A,H57B,H57C) 6.c Aromatic/amide H refined with riding coordinates: N13(H13), N14(H14), C19(H19), C20(H20), C10(H10), C23(H23), C7(H7), C6(H6), C11(H11), C22(H22), C3(H3), C15(H15), C16(H16), C4(H4), C27(H27), C46(H46), C50(H50), C32(H32), C37(H37), C55(H55) 6.d Idealised Me refined as rotating group: C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C53(H53A,H53B,H53C), C35(H35A,H35B, H35C), C024(H02A,H02B,H02C), C34(H34A,H34B,H34C), C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL exp_1009_scale_a.res in P-1 exp_1009_scale.res created by SHELXL-2018/3 at 12:13:31 on 02-Apr-2020 REM Old TITL exp_1009_scale in P-1 REM SHELXT solution in P-1 REM R1 0.164, Rweak 0.013, Alpha 0.067, Orientation as input REM Formula found by SHELXT: C56 N9 O10 Cl2 W4 CELL 1.54184 15.2352 15.6101 16.9339 86.793 67.571 80.675 ZERR 1 0.0012 0.001 0.0015 0.006 0.008 0.006 LATT 1 SFAC C H Au B Cl N O W UNIT 116 114 4 4 4 28 8 4 RIGU C34 C43 C39 C49 B2 C33 B1 C29 C10 C25 N10 C57 C52 C26 C56 C37 C27 C55 = C1 C38 C11 C54 C024 C21 C35 C15 C45 C16 C44 O1 N14 C47 C20 C46 N4 W1 C14 = C40 C6 N3 C3 AU2 C12 O4 N13 AU1 O2 O3 N12 CL2 CL1 N7 N9 N1 N5 C17 C13 C42 = C18 C24 N6 C48 C19 C4 C9 N8 W2 C31 C32 C30 C51 C8 C36 C22 N11 C23 C53 C2 = C28 C41 C50 C5 N2 C7 DFIX 1.15 B2 H2 EADP C24 C1 DFIX 1.15 B1 H1 DFIX 1.5 C57 C56 DFIX 1.4 C56 C55 L.S. 12 PLAN 30 CONF BOND $H list 4 ABIN MORE -1 fmap 2 acta OMIT 2 1 1 OMIT -1 1 2 OMIT -2 -1 1 REM REM REM WGHT 0.091600 FVAR 0.15405 AU2 3 0.092274 0.569147 0.391766 11.00000 0.09671 0.12386 = 0.12893 0.01143 -0.05816 -0.00658 W2 8 0.224083 0.666199 0.400735 11.00000 0.10252 0.11942 = 0.13864 0.02516 -0.06266 -0.01547 AU1 3 1.162940 0.200085 0.173236 11.00000 0.13283 0.15593 = 0.11848 -0.00398 -0.05086 -0.02804 W1 8 1.127510 0.228074 0.026214 11.00000 0.12412 0.14353 = 0.11084 -0.00215 -0.04638 -0.02035 CL2 5 -0.046665 0.565168 0.370626 11.00000 0.09261 0.17006 = 0.17318 0.00591 -0.07798 -0.00828 CL1 5 1.266753 0.207833 0.239952 11.00000 0.16898 0.23603 = 0.16453 -0.00529 -0.09763 -0.03290 O4 7 0.222244 0.641431 0.582704 11.00000 0.13869 0.13246 = 0.12645 0.00206 -0.04773 -0.00661 N13 6 0.536571 0.103579 0.427413 11.00000 0.09597 0.09444 = 0.09141 -0.01867 -0.03257 0.00714 AFIX 43 H13 2 0.519821 0.059236 0.458819 10.50000 -1.20000 AFIX 0 N14 6 0.359360 0.059577 0.548004 11.00000 0.08426 0.10937 = 0.12700 -0.00892 -0.03768 -0.00860 AFIX 43 H14 2 0.416271 0.030790 0.525530 10.50000 -1.20000 AFIX 0 O2 7 1.131880 0.039728 -0.026559 11.00000 0.11774 0.19053 = 0.12909 0.00008 -0.01755 -0.00281 C40 1 1.143147 0.105132 0.000361 11.00000 0.11680 0.14733 = 0.18241 0.01928 0.04696 -0.04526 N9 6 0.084147 0.758712 0.455055 11.00000 0.12844 0.09692 = 0.20358 0.03549 -0.09225 -0.02644 O3 7 0.434466 0.560938 0.316069 11.00000 0.11049 0.19664 = 0.15397 -0.03667 -0.02808 0.01254 N3 6 1.284925 0.214625 -0.026277 11.00000 0.12349 0.12965 = 0.13750 0.05611 -0.06387 -0.04088 N7 6 0.297747 0.780213 0.395428 11.00000 0.10632 0.12039 = 0.17911 0.01427 -0.06971 -0.01475 C9 1 0.628854 0.116362 0.371603 11.00000 0.10671 0.12030 = 0.08355 -0.00633 -0.01975 0.00403 N1 6 1.148516 0.269034 -0.104854 11.00000 0.17837 0.15746 = 0.15302 0.00001 -0.11257 0.01445 N5 6 1.132316 0.360835 0.046046 11.00000 0.18929 0.14200 = 0.14456 0.01349 -0.09315 -0.01130 C17 1 0.281964 0.030431 0.608609 11.00000 0.07535 0.07000 = 0.14057 -0.02040 -0.03634 -0.00260 O1 7 0.912476 0.276949 0.053880 11.00000 0.14395 0.21403 = 0.16266 -0.00960 -0.06764 0.00319 C13 1 0.380373 0.202279 0.472499 11.00000 0.10467 0.10252 = 0.09760 -0.00895 -0.03299 0.01357 C42 1 0.366057 0.605021 0.346110 11.00000 0.09998 0.14016 = 0.10088 -0.01949 -0.02028 -0.02442 C18 1 0.335942 0.288076 0.457150 11.00000 0.11700 0.10778 = 0.10433 -0.00486 -0.05065 0.00756 N6 6 1.203028 0.412416 -0.013621 11.00000 0.23579 0.16630 = 0.15798 0.04650 -0.12180 -0.03998 C19 1 0.279065 0.304476 0.409437 11.00000 0.14334 0.11078 = 0.11045 -0.00108 -0.06863 0.00487 AFIX 43 H19 2 0.268023 0.258142 0.384091 11.00000 -1.20000 AFIX 0 C20 1 0.239121 0.385431 0.398482 11.00000 0.12164 0.11247 = 0.16237 0.00332 -0.07300 -0.00334 AFIX 43 H20 2 0.201710 0.392499 0.365489 11.00000 -1.20000 AFIX 0 N4 6 1.326871 0.278669 -0.071878 11.00000 0.13804 0.17669 = 0.18392 0.10800 -0.05514 -0.05831 C10 1 0.629195 0.202194 0.330945 11.00000 0.12033 0.12526 = 0.10797 0.00827 -0.03695 -0.00910 AFIX 43 H10 2 0.681537 0.227354 0.295013 11.00000 -1.20000 AFIX 0 C8 1 0.713617 0.052784 0.356485 11.00000 0.10543 0.08894 = 0.14525 -0.03227 -0.03888 -0.00406 C12 1 0.477346 0.181144 0.419807 11.00000 0.11663 0.09439 = 0.08500 -0.00616 -0.02901 0.01242 C23 1 0.346673 0.360825 0.492216 11.00000 0.13195 0.11141 = 0.12817 -0.01383 -0.06613 0.01492 AFIX 43 H23 2 0.381240 0.351788 0.527651 11.00000 -1.20000 AFIX 0 C7 1 0.938045 0.158989 0.276154 11.00000 0.12810 0.11045 = 0.14958 -0.00982 -0.06751 -0.02489 AFIX 43 H7 2 0.965154 0.194828 0.299542 11.00000 -1.20000 AFIX 0 C5 1 0.811215 0.080967 0.297496 11.00000 0.10654 0.05512 = 0.14389 -0.03588 -0.03800 0.00669 C6 1 0.855977 0.127552 0.328013 11.00000 0.13657 0.08673 = 0.15414 -0.01833 -0.05712 -0.02472 AFIX 43 H6 2 0.831375 0.139521 0.386288 11.00000 -1.20000 AFIX 0 N10 6 0.085512 0.837748 0.416096 11.00000 0.17120 0.10700 = 0.29678 0.06177 -0.13653 -0.05656 N2 6 1.216537 0.330759 -0.143408 11.00000 0.23044 0.19995 = 0.16427 0.02357 -0.11621 -0.02502 C2 1 0.984300 0.137242 0.184105 11.00000 0.13963 0.13996 = 0.14369 -0.01889 -0.06973 -0.05268 C11 1 0.535116 0.235448 0.358498 11.00000 0.11754 0.13751 = 0.09117 0.01481 -0.04858 -0.01217 AFIX 43 H11 2 0.510956 0.287650 0.339637 11.00000 -1.20000 AFIX 0 C1 1 1.059043 0.181411 0.121332 11.00000 0.06535 0.10849 = 0.18649 -0.00505 -0.08342 -0.00769 C44 1 0.428299 0.727497 0.445310 11.00000 0.14403 0.17549 = 0.21941 0.00336 -0.11702 -0.01730 AFIX 137 H44A 2 0.397269 0.716301 0.505126 11.00000 -1.50000 H44B 2 0.487544 0.748370 0.435238 11.00000 -1.50000 H44C 2 0.441323 0.674852 0.413408 11.00000 -1.50000 AFIX 0 C49 1 0.002595 0.755419 0.526815 11.00000 0.12991 0.10780 = 0.17785 0.00457 -0.08656 -0.00322 C14 1 0.328095 0.148792 0.528066 11.00000 0.11703 0.10189 = 0.10860 -0.01508 -0.04634 -0.01082 C22 1 0.311593 0.446875 0.480742 11.00000 0.13204 0.10806 = 0.20867 0.00185 -0.10004 0.00052 AFIX 43 H22 2 0.327483 0.492879 0.502548 11.00000 -1.20000 AFIX 0 C41 1 1.003046 0.268142 0.039818 11.00000 0.16108 0.20898 = 0.15732 -0.00752 -0.10815 0.00427 C3 1 0.926161 0.096272 0.160743 11.00000 0.10174 0.17144 = 0.13038 -0.00211 -0.05321 -0.05477 AFIX 43 H3 2 0.944240 0.088780 0.102254 11.00000 -1.20000 AFIX 0 C15 1 0.226155 0.166484 0.581164 11.00000 0.11429 0.11850 = 0.13958 0.00642 -0.04525 0.00756 AFIX 43 H15 2 0.185177 0.218395 0.584276 11.00000 -1.20000 AFIX 0 C45 1 0.364945 0.793505 0.417901 11.00000 0.10352 0.15009 = 0.14031 0.00401 -0.04989 -0.02081 C16 1 0.202380 0.093308 0.625007 11.00000 0.09722 0.11564 = 0.10972 -0.00468 -0.02109 0.02711 AFIX 43 H16 2 0.140460 0.086252 0.661471 11.00000 -1.20000 AFIX 0 C4 1 0.845291 0.064665 0.210741 11.00000 0.13252 0.14831 = 0.14593 -0.04331 -0.02357 -0.06819 AFIX 43 H4 2 0.813877 0.033193 0.187596 11.00000 -1.20000 AFIX 0 C27 1 1.137519 0.304907 -0.228586 11.00000 0.26530 0.25237 = 0.13153 -0.00020 -0.10930 -0.01688 AFIX 43 H27 2 1.119372 0.304558 -0.275129 11.00000 -1.20000 AFIX 0 B1 4 1.268974 0.351474 -0.090297 11.00000 0.17709 0.15678 = 0.15233 0.07561 -0.08754 -0.05327 AFIX 14 H1 2 1.323221 0.393708 -0.133783 11.00000 -1.20000 AFIX 0 N8 6 0.263071 0.854238 0.364865 11.00000 0.15377 0.11555 = 0.20492 0.02554 -0.09485 -0.02350 C46 1 0.374625 0.880636 0.400913 11.00000 0.14894 0.15398 = 0.16136 0.00387 -0.07248 -0.04196 AFIX 43 H46 2 0.422590 0.906623 0.406816 11.00000 -1.20000 AFIX 0 C31 1 1.352622 0.147020 -0.020635 11.00000 0.12458 0.13397 = 0.10214 0.02513 -0.06585 -0.03164 C47 1 0.303775 0.923887 0.374070 11.00000 0.14859 0.13236 = 0.20582 0.02458 -0.07430 -0.03613 C48 1 -0.013684 0.684284 0.579900 11.00000 0.10628 0.11205 = 0.20166 0.00963 -0.03157 0.00679 AFIX 137 H48A 2 0.000331 0.632776 0.546139 11.00000 -1.50000 H48B 2 -0.079723 0.691741 0.618477 11.00000 -1.50000 H48C 2 0.027033 0.678926 0.611958 11.00000 -1.50000 AFIX 0 C28 1 1.200866 0.351006 -0.221561 11.00000 0.20134 0.16784 = 0.13236 -0.00979 -0.08057 0.04231 C30 1 1.339952 0.062292 0.024079 11.00000 0.20941 0.15116 = 0.13941 0.05761 -0.04516 -0.00911 AFIX 33 H30A 2 1.401795 0.029332 0.015697 11.00000 -1.50000 H30B 2 1.304022 0.072410 0.084048 11.00000 -1.50000 H30C 2 1.305876 0.030531 0.001307 11.00000 -1.50000 AFIX 0 C51 1 -0.006257 0.888337 0.456084 11.00000 0.17585 0.07334 = 0.38512 0.04613 -0.14480 -0.04295 C53 1 0.277109 0.568575 0.189231 11.00000 0.16717 0.26014 = 0.13860 0.02441 -0.05817 -0.07285 AFIX 137 H53A 2 0.324770 0.547215 0.212623 11.00000 -1.50000 H53B 2 0.302940 0.556539 0.129001 11.00000 -1.50000 H53C 2 0.221601 0.540438 0.216654 11.00000 -1.50000 AFIX 0 C36 1 1.080569 0.423786 0.108448 11.00000 0.22239 0.14995 = 0.17187 -0.00126 -0.10891 -0.00701 C50 1 -0.048115 0.831469 0.516108 11.00000 0.10463 0.09740 = 0.41096 0.05199 -0.13077 -0.04021 AFIX 43 H50 2 -0.112844 0.844770 0.550658 11.00000 -1.20000 AFIX 0 N11 6 0.226555 0.708246 0.277598 11.00000 0.17696 0.18856 = 0.17017 0.05338 -0.09275 -0.09495 C32 1 1.446489 0.176047 -0.066632 11.00000 0.12583 0.22856 = 0.17067 0.06867 -0.04743 -0.03648 AFIX 43 H32 2 1.507671 0.149688 -0.071608 11.00000 -1.20000 AFIX 0 C26 1 1.106266 0.261312 -0.159833 11.00000 0.16958 0.16887 = 0.14280 -0.01406 -0.10336 0.03776 C35 1 1.000283 0.405450 0.181101 11.00000 0.27484 0.13948 = 0.19306 -0.08171 -0.04349 -0.01697 AFIX 137 H35A 2 1.018441 0.396059 0.229675 11.00000 -1.50000 H35B 2 0.979018 0.354287 0.170308 11.00000 -1.50000 H35C 2 0.949128 0.453611 0.192425 11.00000 -1.50000 AFIX 0 C54 1 0.247189 0.670940 0.204890 11.00000 0.14604 0.24539 = 0.14602 0.06831 -0.08066 -0.11280 C37 1 1.111001 0.501606 0.087186 11.00000 0.26012 0.15018 = 0.22058 0.00401 -0.15421 -0.02337 AFIX 43 H37 2 1.081414 0.552172 0.119105 11.00000 -1.20000 AFIX 0 C024 1 0.287477 1.011165 0.342771 11.00000 0.20315 0.12124 = 0.52794 0.09322 -0.21171 -0.08741 AFIX 137 H02A 2 0.336405 1.017231 0.287482 11.00000 -1.50000 H02B 2 0.289650 1.052475 0.381657 11.00000 -1.50000 H02C 2 0.225601 1.021487 0.338483 11.00000 -1.50000 AFIX 0 C55 1 0.234039 0.741627 0.145699 11.00000 0.34758 0.27362 = 0.21489 0.13644 -0.17114 -0.20718 AFIX 43 H55 2 0.250400 0.734420 0.087403 11.00000 -1.20000 AFIX 0 C38 1 1.193235 0.496877 0.010575 11.00000 0.26614 0.14175 = 0.28124 0.04973 -0.12256 -0.03235 C52 1 -0.036874 0.976322 0.431841 11.00000 0.23419 0.09172 = 0.72144 0.13054 -0.27819 -0.06998 AFIX 33 H52A 2 0.015108 0.995217 0.384503 11.00000 -1.50000 H52B 2 -0.090841 0.976325 0.415730 11.00000 -1.50000 H52C 2 -0.054944 1.015056 0.479410 11.00000 -1.50000 AFIX 0 C34 1 1.496981 0.300861 -0.167680 11.00000 0.15921 0.24703 = 0.35245 0.12636 -0.01605 -0.08757 AFIX 137 H34A 2 1.494695 0.295829 -0.223081 11.00000 -1.50000 H34B 2 1.559004 0.274618 -0.168914 11.00000 -1.50000 H34C 2 1.485913 0.361085 -0.152415 11.00000 -1.50000 AFIX 0 C43 1 0.220394 0.646745 0.522227 11.00000 0.10027 0.11577 = 0.11594 -0.03143 -0.03249 0.04953 C29 1 1.265457 0.428393 -0.268047 11.00000 0.34522 0.25761 = 0.22722 0.09207 -0.16388 -0.05816 AFIX 137 H29A 2 1.259377 0.469872 -0.225794 11.00000 -1.50000 H29B 2 1.242795 0.456896 -0.309917 11.00000 -1.50000 H29C 2 1.331692 0.403332 -0.295413 11.00000 -1.50000 AFIX 0 B2 4 0.170455 0.861485 0.340691 11.00000 0.19020 0.12027 = 0.26796 0.09969 -0.14719 -0.04909 AFIX 14 H2 2 0.152315 0.930818 0.318490 11.00000 -1.20000 AFIX 0 C57 1 0.160970 0.914270 0.163806 11.00000 0.55631 0.26168 = 0.43302 0.24570 -0.39096 -0.23671 AFIX 33 H57A 2 0.161661 0.912462 0.106996 11.00000 -1.50000 H57B 2 0.097138 0.935703 0.202668 11.00000 -1.50000 H57C 2 0.204265 0.952018 0.165141 11.00000 -1.50000 AFIX 0 C25 1 1.035907 0.201879 -0.147235 11.00000 0.16119 0.31102 = 0.16232 -0.04963 -0.06542 -0.02579 AFIX 137 H25A 2 1.069210 0.145825 -0.170634 11.00000 -1.50000 H25B 2 0.993332 0.224598 -0.175609 11.00000 -1.50000 H25C 2 0.999443 0.196580 -0.087270 11.00000 -1.50000 AFIX 0 C39 1 1.259041 0.549608 -0.043293 11.00000 0.33432 0.20588 = 0.27169 0.08634 -0.17517 -0.10799 AFIX 137 H39A 2 1.314367 0.543607 -0.028154 11.00000 -1.50000 H39B 2 1.228907 0.609161 -0.036643 11.00000 -1.50000 H39C 2 1.278516 0.531849 -0.101647 11.00000 -1.50000 AFIX 0 C33 1 1.417884 0.253814 -0.100445 11.00000 0.13801 0.19040 = 0.22399 0.08388 -0.05082 -0.06193 N12 6 0.201595 0.796615 0.265761 11.00000 0.22497 0.20187 = 0.24028 0.09864 -0.17506 -0.10333 C21 1 0.250987 0.460627 0.434553 11.00000 0.06663 0.10734 = 0.13298 -0.00157 -0.02849 0.00507 C24 1 0.218672 0.545577 0.418258 11.00000 0.06535 0.10849 = 0.18649 -0.00505 -0.08342 -0.00769 C56 1 0.193059 0.821512 0.190667 11.00000 0.32747 0.25220 = 0.29761 0.14308 -0.24810 -0.15169 HKLF 4 REM exp_1009_scale_a.res in P-1 REM wR2 = 0.1704, GooF = S = 1.001, Restrained GooF = 0.925 for all data REM R1 = 0.0608 for 2920 Fo > 4sig(Fo) and 0.0896 for all 4364 data REM 762 parameters refined using 779 restraints END WGHT 0.0908 0.0000 REM Highest difference peak 1.233, deepest hole -0.786, 1-sigma level 0.118 Q1 1 0.2334 0.6232 0.3228 11.00000 0.05 1.23 Q2 1 1.1325 0.2683 0.1025 11.00000 0.05 1.03 Q3 1 0.1059 0.6265 0.4675 11.00000 0.05 1.02 Q4 1 1.1594 0.1577 0.0920 11.00000 0.05 0.95 Q5 1 0.1827 0.7335 0.4001 11.00000 0.05 0.76 Q6 1 1.2281 0.1040 0.0985 11.00000 0.05 0.69 Q7 1 0.2619 0.5886 0.4015 11.00000 0.05 0.63 Q8 1 1.0573 0.1988 0.0624 11.00000 0.05 0.62 Q9 1 0.1020 0.5340 0.3062 11.00000 0.05 0.62 Q10 1 1.0853 0.3023 0.0054 11.00000 0.05 0.61 Q11 1 1.1515 0.3012 0.1559 11.00000 0.05 0.60 Q12 1 0.2885 0.6868 0.3427 11.00000 0.05 0.59 Q13 1 0.2248 0.7106 0.4846 11.00000 0.05 0.56 Q14 1 1.2073 0.0979 0.1561 11.00000 0.05 0.56 Q15 1 1.1090 0.1833 -0.0577 11.00000 0.05 0.56 Q16 1 0.0879 0.6869 0.3835 11.00000 0.05 0.55 Q17 1 0.0888 0.4534 0.4221 11.00000 0.05 0.52 Q18 1 0.1632 0.4745 0.2903 11.00000 0.05 0.41 Q19 1 1.1000 0.1019 0.0127 11.00000 0.05 0.40 Q20 1 1.1842 0.0337 0.0354 11.00000 0.05 0.39 Q21 1 0.2533 0.6260 0.5056 11.00000 0.05 0.39 Q22 1 1.2679 0.2364 0.1240 11.00000 0.05 0.38 Q23 1 1.1413 0.3488 0.0006 11.00000 0.05 0.36 Q24 1 1.1322 0.3587 0.0200 11.00000 0.05 0.36 Q25 1 1.1667 0.1989 0.2811 11.00000 0.05 0.36 Q26 1 -0.0358 0.5238 0.4689 11.00000 0.05 0.35 Q27 1 1.2352 0.3237 0.0414 11.00000 0.05 0.35 Q28 1 1.2899 0.2896 0.1792 11.00000 0.05 0.35 Q29 1 -0.0833 0.7114 0.7201 11.00000 0.05 0.35 Q30 1 1.0828 0.1623 0.2188 11.00000 0.05 0.32 ; _shelx_res_checksum 91486 _shelx_fab_file ; -11 -4 1 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7 3.7350 -0.3061 9 1 8 3.1848 0.2023 9 1 9 -4.1560 -0.0251 9 1 10 0.5531 0.0924 9 1 11 -0.1782 -0.1912 9 1 12 -0.1615 0.5679 9 2 0 1.7033 0.5788 9 2 1 0.1454 -0.9444 9 2 2 3.8815 0.1400 9 2 3 -0.7487 0.4916 9 2 4 0.0914 -0.1781 9 2 5 3.9074 -0.2204 9 2 6 0.1275 0.1211 9 2 7 3.5261 0.2334 9 2 8 -0.1506 -0.5414 9 2 9 -1.6976 0.3028 9 2 10 -0.6445 0.4149 9 2 11 3.7812 -0.2466 9 2 12 -0.9034 -0.0552 9 2 13 -3.8937 0.0299 9 3 0 -4.7678 -1.1740 9 3 1 -3.6837 0.1566 9 3 2 2.0078 0.2003 9 3 3 2.9836 0.2120 9 3 4 -2.8494 -0.3422 9 3 5 -3.6874 -0.1344 9 3 6 -2.4633 0.3989 9 3 7 -2.6694 0.1704 9 3 8 6.6478 0.0978 9 3 9 1.2820 -0.3509 9 3 10 -0.0249 0.2334 9 3 11 1.9841 0.7142 9 3 12 -0.7020 -0.4198 9 4 0 0.6690 1.1884 9 4 1 -2.2731 0.8566 9 4 2 4.1248 -0.1952 9 4 3 2.5254 -0.6764 9 4 4 -7.0166 0.4357 9 4 5 -8.8018 0.3976 9 4 6 -4.4803 -0.1957 9 4 7 -0.0893 -0.2366 9 4 8 -3.7403 -0.0439 9 4 9 1.6171 -0.0852 9 4 10 2.2886 -0.3213 9 4 11 -3.0663 -0.3995 9 4 12 -3.5213 -0.0080 9 5 0 1.9668 0.2989 9 5 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0 0.5405 -0.3281 9 9 1 4.2480 -0.6578 9 9 2 -0.0249 0.4348 9 9 3 -3.5469 -0.3520 9 9 4 -4.2669 -0.6894 9 9 5 -0.8515 0.1432 9 9 6 1.8787 0.0013 9 9 7 0.4840 -0.2497 9 9 8 -1.5938 0.4020 9 10 2 -1.0575 -0.4094 9 10 3 -4.2195 0.5648 9 10 4 1.5646 0.4001 9 10 5 3.4739 0.0858 9 10 6 0.3703 0.1414 10 -6 3 1.2877 0.3766 10 -6 4 0.0177 -1.3131 10 -6 5 3.6206 0.3687 10 -6 6 2.7759 0.6471 10 -5 1 2.0098 0.8180 10 -5 2 -1.2845 -0.7542 10 -5 3 -1.5919 -0.2115 10 -5 4 0.5744 1.5786 10 -5 5 0.3371 -0.3437 10 -5 6 -0.0148 1.3834 10 -5 7 -0.6605 0.1384 10 -5 8 -1.1762 -1.4791 10 -4 0 2.3057 0.1718 10 -4 1 -0.1107 -0.3951 10 -4 2 -2.0810 -0.6569 10 -4 3 -0.4003 -0.0864 10 -4 4 0.5650 -0.1223 10 -4 5 0.3223 0.4277 10 -4 6 0.9318 -0.6918 10 -4 7 -1.1950 -0.1604 10 -4 8 -2.7179 -0.6756 10 -4 9 -1.6793 0.3166 10 -3 0 -4.4204 -0.0721 10 -3 1 -2.3300 -0.6321 10 -3 2 -3.7173 0.5766 10 -3 3 -1.5279 -0.3786 10 -3 4 0.9270 -0.2840 10 -3 5 1.5806 0.5734 10 -3 6 -2.1982 0.2389 10 -3 7 -4.8709 -0.5218 10 -3 8 -1.1615 0.4074 10 -3 9 1.6316 0.2921 10 -3 10 -0.3351 -0.6843 10 -2 0 1.8871 -0.1850 10 -2 1 5.5496 -0.1893 10 -2 2 1.7940 -0.0773 10 -2 3 0.0238 0.6859 10 -2 4 3.4410 -0.0110 10 -2 5 2.4797 -0.0497 10 -2 6 2.5642 0.6617 10 -2 7 0.8442 -0.3884 10 -2 8 -1.5643 -0.3338 10 -2 9 -0.0585 0.3444 10 -2 10 -1.3776 -0.1068 10 -2 11 -1.7404 -0.0328 10 -1 0 4.4785 0.7369 10 -1 1 2.8108 0.4125 10 -1 2 0.2772 -0.4001 10 -1 3 -2.3713 0.4851 10 -1 4 -0.9537 0.4247 10 -1 5 3.3279 -0.4590 10 -1 6 0.6125 -0.3928 10 -1 7 -5.0018 0.6377 10 -1 8 -5.5110 -0.3759 10 -1 9 -0.2749 -0.1683 10 -1 10 3.2299 0.3841 10 -1 11 4.1435 -0.2304 10 0 0 -1.9277 -0.3901 10 0 1 4.2533 -0.4305 10 0 2 1.5469 -0.0454 10 0 3 -2.3554 -0.1888 10 0 4 -1.9747 0.3364 10 0 5 -2.5570 -0.2748 10 0 6 -3.6034 -0.2418 10 0 7 0.1247 0.0853 10 0 8 4.0925 0.4175 10 0 9 0.7890 -0.3736 10 0 10 1.6258 0.1988 10 0 11 2.0097 0.3601 10 1 0 2.7514 -0.7584 10 1 1 -2.9218 0.2096 10 1 2 0.6948 0.3269 10 1 3 2.7814 -0.6839 10 1 4 -2.2198 -0.4083 10 1 5 -0.7327 0.6572 10 1 6 1.9426 -0.2550 10 1 7 -0.9352 0.0273 10 1 8 -2.0896 0.0438 10 1 9 1.1536 -0.0071 10 1 10 -2.7882 -0.2562 10 1 11 0.4848 0.4467 10 1 12 -0.1686 -0.3178 10 2 0 -4.3483 0.8019 10 2 1 1.6180 0.4535 10 2 2 0.2661 -0.4243 10 2 3 3.3873 0.1408 10 2 4 -0.0235 -0.1465 10 2 5 -2.9414 0.1340 10 2 6 -2.2159 0.7428 10 2 7 -5.3643 -0.2814 10 2 8 1.5044 -0.0629 10 2 9 3.3380 -0.1161 10 2 10 0.4933 0.3905 10 2 11 -4.2046 -0.4492 10 2 12 0.3686 -0.5974 10 3 0 5.6617 0.2485 10 3 1 2.0252 -1.0334 10 3 2 -2.8665 0.4047 10 3 3 0.1656 0.3907 10 3 4 4.0048 0.1866 10 3 5 -1.3202 0.0048 10 3 6 0.4056 -0.0918 10 3 7 3.0468 0.0568 10 3 8 -3.6692 -0.2991 10 3 9 2.6182 -0.1621 10 3 10 0.3987 -0.6354 10 3 11 -1.5679 0.0768 10 3 12 0.0089 0.8408 10 4 0 -4.0481 -0.8107 10 4 1 -0.8677 0.5911 10 4 2 -3.8261 -0.2339 10 4 3 0.6527 0.1330 10 4 4 6.4760 0.0982 10 4 5 7.1431 -0.1551 10 4 6 3.1841 -0.1635 10 4 7 0.3278 0.1479 10 4 8 4.1775 0.4770 10 4 9 0.6590 -0.0184 10 4 10 1.2017 0.2157 10 4 11 1.6264 1.3302 10 5 0 -5.0751 1.0203 10 5 1 -2.1438 0.2106 10 5 2 2.4893 0.1374 10 5 3 0.1773 -0.2755 10 5 4 3.3154 0.2242 10 5 5 0.1081 0.0286 10 5 6 -6.3827 -0.0646 10 5 7 -4.5457 0.1130 10 5 8 -3.9051 -0.0055 10 5 9 -1.0725 0.0594 10 5 10 0.4356 0.3416 10 5 11 0.7686 -0.5257 10 6 0 -3.8937 0.0620 10 6 1 2.4317 -0.2924 10 6 2 3.8553 -0.0837 10 6 3 1.2403 -0.0895 10 6 4 -3.6270 -0.6131 10 6 5 0.4258 0.2181 10 6 6 1.2665 0.4142 10 6 7 -3.8415 -0.0730 10 6 8 0.4468 -0.5248 10 6 9 5.2435 -0.0004 10 6 10 0.5175 0.3193 10 7 0 -2.5278 -1.0095 10 7 1 0.8170 -0.5411 10 7 2 4.2795 -0.4227 10 7 3 -2.2977 -0.1776 10 7 4 -2.0341 0.4421 10 7 5 -0.1071 -0.1447 10 7 6 -0.0207 -0.7585 10 7 7 -2.7038 -0.6304 10 7 8 -3.4833 0.2049 10 7 9 0.3848 0.0910 10 8 0 -0.7265 0.0320 10 8 1 0.6856 0.2106 10 8 2 2.3987 0.6921 10 8 3 0.2281 0.2592 10 8 4 -2.8762 -0.5045 10 8 5 0.6433 -0.6274 10 8 6 0.0651 -0.0636 10 8 7 -1.1457 1.2651 10 8 8 -1.8743 0.9690 10 9 2 2.3588 0.3175 10 9 3 5.4081 0.3788 10 9 4 1.8556 0.0027 10 9 5 -1.2869 1.0924 10 9 6 0.6678 1.2937 11 -4 3 -2.2283 -0.5261 11 -4 4 -1.1147 1.2070 11 -4 5 1.5987 -0.1254 11 -4 6 0.8256 -0.5410 11 -4 7 0.7846 1.0534 11 -3 1 -3.0493 -0.2428 11 -3 2 -0.7842 0.8966 11 -3 3 0.2576 0.2222 11 -3 4 -0.3504 -1.7335 11 -3 5 0.0973 0.4149 11 -3 6 1.6991 0.2726 11 -3 7 0.1932 -0.2732 11 -3 8 -1.6243 0.3687 11 -2 0 -3.6511 0.0132 11 -2 1 -3.7425 0.1670 11 -2 2 -0.6357 -0.1899 11 -2 3 0.2043 -0.2439 11 -2 4 -2.9278 -0.4391 11 -2 5 -3.4200 -0.2824 11 -2 6 -2.2220 0.3820 11 -2 7 -0.1850 -0.2279 11 -2 8 -1.9611 -0.5753 11 -2 9 -2.9520 0.3826 11 -1 0 -1.8591 0.1796 11 -1 1 0.8895 0.1503 11 -1 2 2.5895 -0.8402 11 -1 3 1.0002 0.0600 11 -1 4 -1.1110 0.4938 11 -1 5 -2.3851 -1.1062 11 -1 6 1.0503 0.0938 11 -1 7 6.4642 0.5624 11 -1 8 6.2063 -0.2287 11 -1 9 0.7988 -0.4257 11 -1 10 -1.2069 0.6255 11 0 0 0.0460 0.1266 11 0 1 -4.1303 0.2570 11 0 2 0.4120 -0.0628 11 0 3 0.6990 -0.8364 11 0 4 -0.3715 -0.1220 11 0 5 3.5868 0.4040 11 0 6 3.9551 -0.8556 11 0 7 0.4281 0.2728 11 0 8 -0.1299 -0.0825 11 0 9 -0.2129 -0.3377 11 0 10 -2.1077 -0.1408 11 1 0 -2.9871 -0.2155 11 1 1 2.3350 -0.1570 11 1 2 0.3868 -0.0061 11 1 3 2.0832 -0.3473 11 1 4 2.3902 -0.2002 11 1 5 -0.4506 0.5043 11 1 6 0.4380 0.1761 11 1 7 1.2244 -0.8565 11 1 8 0.6691 1.0121 11 1 9 2.7403 0.4381 11 1 10 5.1946 -0.3250 11 2 0 4.1682 -0.6169 11 2 1 -2.3034 -0.6951 11 2 2 0.4754 0.3556 11 2 3 -3.5188 0.1747 11 2 4 -2.3050 0.0756 11 2 5 0.4209 0.3641 11 2 6 3.9260 0.1934 11 2 7 4.8831 -0.0644 11 2 8 -2.9915 -0.4142 11 2 9 -2.5843 0.4825 11 2 10 0.5102 -0.9960 11 3 0 -6.8436 0.5567 11 3 1 -0.5433 0.6476 11 3 2 0.0227 -0.5080 11 3 3 -2.9116 0.9002 11 3 4 -1.2099 0.0604 11 3 5 3.6211 -0.7930 11 3 6 -1.1495 0.1599 11 3 7 -0.5394 -0.0431 11 3 8 1.2468 -0.1708 11 3 9 -7.4436 -0.0169 11 3 10 -0.8800 0.7337 11 4 0 3.8705 0.4110 11 4 1 -0.3702 -0.1782 11 4 2 4.4161 0.7030 11 4 3 0.8145 -0.5574 11 4 4 -3.9467 -0.0136 11 4 5 -4.7989 -0.3162 11 4 6 -0.7928 -0.3252 11 4 7 0.0072 0.4378 11 4 8 -4.0457 -0.3458 11 4 9 -2.8399 -0.0488 11 4 10 -3.2355 -0.1359 11 5 0 2.9290 -0.8039 11 5 1 0.7343 0.6424 11 5 2 -1.0511 -0.0621 11 5 3 -1.0945 -0.2536 11 5 4 -5.3032 -0.4078 11 5 5 3.4200 0.6347 11 5 6 7.6066 0.0846 11 5 7 2.6004 -0.3281 11 5 8 3.1582 0.5095 11 5 9 1.6817 0.3617 11 5 10 0.2776 -0.1049 11 6 0 0.9654 0.6222 11 6 1 -4.0583 0.0274 11 6 2 -5.1642 0.3268 11 6 3 0.2640 0.5284 11 6 4 7.5489 0.1762 11 6 5 0.6976 -0.5026 11 6 6 -0.2494 -0.1851 11 6 7 2.7416 0.0264 11 6 8 -2.6937 0.4404 11 6 9 -3.8427 0.1000 11 7 2 -1.0376 -0.1607 11 7 3 6.0563 -0.3684 11 7 4 0.8917 -0.8387 11 7 5 -2.2079 -0.5708 11 7 6 -1.0878 0.7672 11 7 7 1.6348 0.9273 12 -2 4 1.9541 -0.2114 12 -2 5 -1.1584 -0.3897 12 -1 3 -1.6851 -0.2342 12 -1 4 0.6955 0.8805 12 -1 5 0.7066 0.5908 12 -1 6 -2.9290 -0.1685 12 -1 7 -5.8579 0.6161 12 0 2 -0.0413 0.1764 12 0 3 1.9072 0.6785 12 0 4 2.4182 0.7846 12 0 5 -0.7989 -0.2092 12 0 6 -3.9339 -0.6985 12 0 7 -3.7593 -0.4585 12 0 8 -0.0167 0.7692 12 1 2 0.3314 0.5460 12 1 3 -2.0762 -0.2206 12 1 4 -1.6931 -1.1279 12 1 5 -1.1529 -0.4723 12 1 6 -1.1325 -0.6928 12 1 7 0.9799 -0.0668 12 1 8 1.1865 -0.0245 12 2 2 -3.0203 -0.6235 12 2 3 3.4690 -0.6993 12 2 4 2.5422 -1.2035 12 2 5 0.1035 -0.4473 12 2 6 -1.1384 0.8082 12 2 7 -0.8713 -0.1887 12 2 8 2.3112 -0.1050 12 3 1 -1.6160 -0.8648 12 3 2 1.1349 0.0378 12 3 3 2.3748 -0.5315 12 3 4 0.7605 0.6274 12 3 5 -2.8783 0.5495 12 3 6 -0.5026 0.6826 12 3 7 -0.3129 0.7181 12 3 8 3.7043 -0.6414 12 4 2 -6.1304 -0.0971 12 4 3 -2.3468 1.2888 12 4 4 1.6532 0.6264 12 4 5 1.4802 0.5278 12 4 6 -1.6422 -0.1909 12 4 7 0.5152 -0.0029 12 4 8 3.0415 0.4501 12 5 3 0.8494 0.2592 12 5 4 3.9236 0.8225 12 5 5 -2.8431 -0.3505 12 5 6 -3.3999 -0.8369 12 5 7 -3.0977 -0.4859 12 6 4 -6.6575 -0.3581 0 0 0 0.0 0.0 ; _shelx_fab_checksum 94556 _ins_header ; TITL exp_1009_scale in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 15.235166 15.610077 16.933913 86.7925 67.5705 80.6752 ZERR 1.00 0.001173 0.000969 0.001495 0.0061 0.0077 0.0058 LATT 1 SFAC C H B N O Cl W Au UNIT 116.00 114.00 4.00 28.00 8.00 4.00 4.00 4.00 TREF HKLF 4 END ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.418 _oxdiff_exptl_absorpt_empirical_full_min 0.600 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 0.09227(9) 0.56915(8) 0.39177(8) 0.1135(6) Uani 1 1 d . . . . . W2 W 0.22408(10) 0.66620(9) 0.40073(9) 0.1162(6) Uani 1 1 d . . . . . Au1 Au 1.16294(10) 0.20008(9) 0.17324(9) 0.1338(7) Uani 1 1 d . . . . . W1 W 1.12751(11) 0.22807(10) 0.02621(9) 0.1255(7) Uani 1 1 d . . . . . Cl2 Cl -0.0467(5) 0.5652(5) 0.3706(5) 0.139(3) Uani 1 1 d . . . . . Cl1 Cl 1.2668(7) 0.2078(6) 0.2400(6) 0.179(4) Uani 1 1 d . . . . . O4 O 0.2222(16) 0.6414(13) 0.5827(14) 0.135(8) Uani 1 1 d . . . . . N13 N 0.5366(15) 0.1036(12) 0.4274(13) 0.097(6) Uani 1 1 d . . . . . H13 H 0.519821 0.059236 0.458819 0.116 Uiso 0.5 1 calc R U P . . N14 N 0.3594(15) 0.0596(13) 0.5480(14) 0.108(7) Uani 1 1 d . . . . . H14 H 0.416271 0.030790 0.525530 0.129 Uiso 0.5 1 calc R U P . . O2 O 1.1319(15) 0.0397(15) -0.0266(14) 0.157(9) Uani 1 1 d . . . . . C40 C 1.143(3) 0.105(2) 0.000(3) 0.178(14) Uani 1 1 d . . . . . N9 N 0.0841(19) 0.7587(15) 0.4551(19) 0.134(8) Uani 1 1 d . . . . . O3 O 0.4345(15) 0.5609(15) 0.3161(14) 0.163(9) Uani 1 1 d . . . . . N3 N 1.2849(17) 0.2146(15) -0.0263(15) 0.126(7) Uani 1 1 d . . . . . N7 N 0.2977(18) 0.7802(16) 0.3954(17) 0.131(8) Uani 1 1 d . . . . . C9 C 0.629(2) 0.1164(19) 0.3716(17) 0.111(9) Uani 1 1 d . . . . . N1 N 1.149(2) 0.2690(18) -0.1049(18) 0.153(8) Uani 1 1 d . . . . . N5 N 1.132(2) 0.3608(17) 0.0460(19) 0.152(8) Uani 1 1 d . . . . . C17 C 0.282(2) 0.0304(18) 0.6086(19) 0.097(8) Uani 1 1 d . . . . . O1 O 0.9125(17) 0.2769(15) 0.0539(14) 0.174(9) Uani 1 1 d . . . . . C13 C 0.380(2) 0.2023(19) 0.4725(18) 0.106(8) Uani 1 1 d . . . . . C42 C 0.366(2) 0.605(2) 0.3461(19) 0.117(9) Uani 1 1 d . . . . . C18 C 0.336(2) 0.288(2) 0.4572(18) 0.110(9) Uani 1 1 d . . . . . N6 N 1.203(3) 0.412(2) -0.014(2) 0.173(9) Uani 1 1 d . . . . . C19 C 0.279(2) 0.3045(18) 0.4094(17) 0.118(9) Uani 1 1 d . . . . . H19 H 0.268023 0.258142 0.384091 0.142 Uiso 1 1 calc R U . . . C20 C 0.239(2) 0.3854(19) 0.3985(19) 0.128(10) Uani 1 1 d . . . . . H20 H 0.201710 0.392499 0.365489 0.154 Uiso 1 1 calc R U . . . N4 N 1.327(2) 0.279(2) -0.0719(19) 0.168(11) Uani 1 1 d . . . . . C10 C 0.629(2) 0.2022(17) 0.3309(18) 0.121(9) Uani 1 1 d . . . . . H10 H 0.681537 0.227354 0.295013 0.145 Uiso 1 1 calc R U . . . C8 C 0.714(2) 0.0528(18) 0.3565(19) 0.116(9) Uani 1 1 d . . . . . C12 C 0.477(2) 0.1811(17) 0.4198(17) 0.105(8) Uani 1 1 d . . . . . C23 C 0.347(2) 0.3608(18) 0.4922(18) 0.122(9) Uani 1 1 d . . . . . H23 H 0.381240 0.351788 0.527651 0.147 Uiso 1 1 calc R U . . . C7 C 0.938(2) 0.1590(17) 0.276(2) 0.124(9) Uani 1 1 d . . . . . H7 H 0.965154 0.194828 0.299542 0.148 Uiso 1 1 calc R U . . . C5 C 0.811(2) 0.0810(16) 0.297(2) 0.105(8) Uani 1 1 d . . . . . C6 C 0.856(2) 0.1276(17) 0.328(2) 0.123(9) Uani 1 1 d . . . . . H6 H 0.831375 0.139521 0.386288 0.148 Uiso 1 1 calc R U . . . N10 N 0.086(2) 0.8377(18) 0.416(2) 0.175(9) Uani 1 1 d . . . . . N2 N 1.217(3) 0.331(2) -0.143(2) 0.188(11) Uani 1 1 d . . . . . C2 C 0.984(2) 0.1372(19) 0.184(2) 0.132(10) Uani 1 1 d . . . . . C11 C 0.535(2) 0.2354(19) 0.3585(17) 0.114(9) Uani 1 1 d . . . . . H11 H 0.510956 0.287650 0.339637 0.137 Uiso 1 1 calc R U . . . C1 C 1.0590(18) 0.1814(16) 0.121(2) 0.110(5) Uani 1 1 d . . . . . C44 C 0.428(2) 0.7275(19) 0.445(2) 0.166(13) Uani 1 1 d . . . . . H44A H 0.397269 0.716301 0.505126 0.249 Uiso 1 1 calc R U . . . H44B H 0.487544 0.748370 0.435238 0.249 Uiso 1 1 calc R U . . . H44C H 0.441323 0.674852 0.413408 0.249 Uiso 1 1 calc R U . . . C49 C 0.003(3) 0.755(2) 0.527(2) 0.132(10) Uani 1 1 d . . . . . C14 C 0.328(2) 0.1488(19) 0.5281(19) 0.108(8) Uani 1 1 d . . . . . C22 C 0.312(2) 0.4469(18) 0.481(2) 0.141(11) Uani 1 1 d . . . . . H22 H 0.327483 0.492879 0.502548 0.169 Uiso 1 1 calc R U . . . C41 C 1.003(3) 0.268(2) 0.040(2) 0.165(10) Uani 1 1 d . . . . . C3 C 0.926(2) 0.0963(19) 0.161(2) 0.128(10) Uani 1 1 d . . . . . H3 H 0.944240 0.088780 0.102254 0.153 Uiso 1 1 calc R U . . . C15 C 0.226(2) 0.1665(19) 0.5812(19) 0.128(10) Uani 1 1 d . . . . . H15 H 0.185177 0.218395 0.584276 0.154 Uiso 1 1 calc R U . . . C45 C 0.365(2) 0.794(2) 0.418(2) 0.130(10) Uani 1 1 d . . . . . C16 C 0.202(2) 0.0933(17) 0.6250(17) 0.118(10) Uani 1 1 d . . . . . H16 H 0.140460 0.086252 0.661471 0.142 Uiso 1 1 calc R U . . . C4 C 0.845(2) 0.0647(19) 0.211(2) 0.144(12) Uani 1 1 d . . . . . H4 H 0.813877 0.033193 0.187596 0.172 Uiso 1 1 calc R U . . . C27 C 1.138(4) 0.305(3) -0.229(3) 0.209(18) Uani 1 1 d . . . . . H27 H 1.119372 0.304558 -0.275129 0.250 Uiso 1 1 calc R U . . . B1 B 1.269(3) 0.351(3) -0.090(3) 0.154(9) Uani 1 1 d D . . . . H1 H 1.323(4) 0.394(3) -0.134(3) 0.185 Uiso 1 1 calc DR U . . . N8 N 0.263(2) 0.8542(17) 0.3649(18) 0.151(9) Uani 1 1 d . . . . . C46 C 0.375(3) 0.881(2) 0.401(2) 0.148(11) Uani 1 1 d . . . . . H46 H 0.422590 0.906623 0.406816 0.178 Uiso 1 1 calc R U . . . C31 C 1.353(2) 0.147(2) -0.0206(18) 0.113(9) Uani 1 1 d . . . . . C47 C 0.304(3) 0.924(2) 0.374(2) 0.159(13) Uani 1 1 d . . . . . C48 C -0.0137(19) 0.6843(17) 0.580(2) 0.151(12) Uani 1 1 d . . . . . H48A H 0.000331 0.632776 0.546139 0.227 Uiso 1 1 calc R U . . . H48B H -0.079723 0.691741 0.618477 0.227 Uiso 1 1 calc R U . . . H48C H 0.027033 0.678926 0.611958 0.227 Uiso 1 1 calc R U . . . C28 C 1.201(3) 0.351(3) -0.222(3) 0.170(12) Uani 1 1 d . . . . . C30 C 1.340(2) 0.0623(17) 0.0241(18) 0.177(14) Uani 1 1 d . . . . . H30A H 1.401795 0.029332 0.015697 0.266 Uiso 1 1 calc R U . . . H30B H 1.304022 0.072410 0.084048 0.266 Uiso 1 1 calc R U . . . H30C H 1.305876 0.030531 0.001307 0.266 Uiso 1 1 calc R U . . . C51 C -0.006(3) 0.888(2) 0.456(3) 0.199(16) Uani 1 1 d . . . . . C53 C 0.277(2) 0.569(2) 0.189(2) 0.185(13) Uani 1 1 d . . . . . H53A H 0.324770 0.547215 0.212623 0.277 Uiso 1 1 calc R U . . . H53B H 0.302940 0.556539 0.129001 0.277 Uiso 1 1 calc R U . . . H53C H 0.221601 0.540438 0.216654 0.277 Uiso 1 1 calc R U . . . C36 C 1.081(4) 0.424(3) 0.108(3) 0.174(13) Uani 1 1 d . . . . . C50 C -0.048(2) 0.831(2) 0.516(3) 0.193(15) Uani 1 1 d . . . . . H50 H -0.112844 0.844770 0.550658 0.232 Uiso 1 1 calc R U . . . N11 N 0.227(2) 0.708(2) 0.278(2) 0.164(9) Uani 1 1 d . . . . . C32 C 1.446(3) 0.176(2) -0.067(2) 0.179(14) Uani 1 1 d . . . . . H32 H 1.507671 0.149688 -0.071608 0.215 Uiso 1 1 calc R U . . . C26 C 1.106(3) 0.261(3) -0.160(3) 0.154(11) Uani 1 1 d . . . . . C35 C 1.000(3) 0.405(2) 0.181(2) 0.214(18) Uani 1 1 d . . . . . H35A H 1.018441 0.396059 0.229675 0.322 Uiso 1 1 calc R U . . . H35B H 0.979018 0.354287 0.170308 0.322 Uiso 1 1 calc R U . . . H35C H 0.949128 0.453611 0.192425 0.322 Uiso 1 1 calc R U . . . C54 C 0.247(3) 0.671(3) 0.205(3) 0.164(11) Uani 1 1 d . . . . . C37 C 1.111(4) 0.502(3) 0.087(3) 0.192(14) Uani 1 1 d . . . . . H37 H 1.081414 0.552172 0.119105 0.231 Uiso 1 1 calc R U . . . C024 C 0.287(3) 1.0112(19) 0.343(3) 0.26(2) Uani 1 1 d . . . . . H02A H 0.336405 1.017231 0.287482 0.387 Uiso 1 1 calc R U . . . H02B H 0.289650 1.052475 0.381657 0.387 Uiso 1 1 calc R U . . . H02C H 0.225601 1.021487 0.338483 0.387 Uiso 1 1 calc R U . . . C55 C 0.234(3) 0.742(3) 0.146(3) 0.246(18) Uani 1 1 d D . . . . H55 H 0.250400 0.734420 0.087403 0.295 Uiso 1 1 calc R U . . . C38 C 1.193(4) 0.497(3) 0.011(4) 0.23(2) Uani 1 1 d . . . . . C52 C -0.037(3) 0.9763(19) 0.432(3) 0.32(3) Uani 1 1 d . . . . . H52A H 0.015108 0.995217 0.384503 0.479 Uiso 1 1 calc R U . . . H52B H -0.090841 0.976325 0.415730 0.479 Uiso 1 1 calc R U . . . H52C H -0.054944 1.015056 0.479410 0.479 Uiso 1 1 calc R U . . . C34 C 1.497(3) 0.301(2) -0.168(3) 0.28(2) Uani 1 1 d . . . . . H34A H 1.494695 0.295829 -0.223081 0.413 Uiso 1 1 calc R U . . . H34B H 1.559004 0.274618 -0.168914 0.413 Uiso 1 1 calc R U . . . H34C H 1.485913 0.361085 -0.152415 0.413 Uiso 1 1 calc R U . . . C43 C 0.220(2) 0.647(2) 0.522(2) 0.120(10) Uani 1 1 d . . . . . C29 C 1.265(3) 0.428(3) -0.268(3) 0.26(2) Uani 1 1 d . . . . . H29A H 1.259377 0.469872 -0.225794 0.393 Uiso 1 1 calc R U . . . H29B H 1.242795 0.456896 -0.309917 0.393 Uiso 1 1 calc R U . . . H29C H 1.331692 0.403332 -0.295413 0.393 Uiso 1 1 calc R U . . . B2 B 0.170(4) 0.861(3) 0.341(4) 0.176(10) Uani 1 1 d D . . . . H2 H 0.152(4) 0.931(3) 0.318(4) 0.211 Uiso 1 1 calc DR U . . . C57 C 0.161(4) 0.914(2) 0.164(3) 0.34(3) Uani 1 1 d D . . . . H57A H 0.161661 0.912462 0.106996 0.517 Uiso 1 1 calc R U . . . H57B H 0.097138 0.935703 0.202668 0.517 Uiso 1 1 calc R U . . . H57C H 0.204265 0.952018 0.165141 0.517 Uiso 1 1 calc R U . . . C25 C 1.036(3) 0.202(3) -0.147(2) 0.209(16) Uani 1 1 d . . . . . H25A H 1.069210 0.145825 -0.170634 0.314 Uiso 1 1 calc R U . . . H25B H 0.993332 0.224598 -0.175609 0.314 Uiso 1 1 calc R U . . . H25C H 0.999443 0.196580 -0.087270 0.314 Uiso 1 1 calc R U . . . C39 C 1.259(3) 0.550(2) -0.043(3) 0.248(19) Uani 1 1 d . . . . . H39A H 1.314367 0.543607 -0.028154 0.372 Uiso 1 1 calc R U . . . H39B H 1.228907 0.609161 -0.036643 0.372 Uiso 1 1 calc R U . . . H39C H 1.278516 0.531849 -0.101647 0.372 Uiso 1 1 calc R U . . . C33 C 1.418(3) 0.254(3) -0.100(3) 0.188(17) Uani 1 1 d . . . . . N12 N 0.202(2) 0.797(2) 0.266(2) 0.192(10) Uani 1 1 d . . . . . C21 C 0.2510(18) 0.4606(19) 0.4346(18) 0.107(8) Uani 1 1 d . . . . . C24 C 0.2187(16) 0.5456(17) 0.4183(18) 0.110(5) Uani 1 1 d . . . . . C56 C 0.193(3) 0.822(2) 0.191(3) 0.246(18) Uani 1 1 d D . . . . 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 0.0967(11) 0.1239(11) 0.1289(12) 0.0114(8) -0.0582(9) -0.0066(8) W2 0.1025(12) 0.1194(12) 0.1386(14) 0.0252(9) -0.0627(10) -0.0155(9) Au1 0.1328(13) 0.1559(13) 0.1185(12) -0.0040(9) -0.0509(10) -0.0280(10) W1 0.1241(14) 0.1435(14) 0.1108(13) -0.0022(10) -0.0464(10) -0.0203(11) Cl2 0.093(6) 0.170(7) 0.173(8) 0.006(6) -0.078(5) -0.008(5) Cl1 0.169(8) 0.236(10) 0.165(8) -0.005(7) -0.098(7) -0.033(7) O4 0.139(18) 0.132(16) 0.126(17) 0.002(14) -0.048(15) -0.007(13) N13 0.096(14) 0.094(13) 0.091(16) -0.019(11) -0.033(12) 0.007(11) N14 0.084(14) 0.109(15) 0.13(2) -0.009(13) -0.038(13) -0.009(12) O2 0.118(17) 0.19(2) 0.129(18) 0.000(16) -0.018(13) -0.003(16) C40 0.12(2) 0.15(2) 0.18(3) 0.019(15) 0.05(2) -0.045(16) N9 0.128(15) 0.097(14) 0.20(2) 0.035(14) -0.092(13) -0.026(12) O3 0.110(17) 0.20(2) 0.15(2) -0.037(15) -0.028(15) 0.013(14) N3 0.123(13) 0.130(17) 0.14(2) 0.056(14) -0.064(13) -0.041(11) N7 0.106(17) 0.120(13) 0.18(2) 0.014(14) -0.070(15) -0.015(13) C9 0.107(14) 0.120(19) 0.08(2) -0.006(15) -0.020(15) 0.004(13) N1 0.18(2) 0.16(2) 0.153(17) 0.000(14) -0.113(15) 0.014(15) N5 0.19(2) 0.142(17) 0.14(2) 0.013(13) -0.093(16) -0.011(13) C17 0.075(16) 0.070(17) 0.14(3) -0.020(14) -0.036(15) -0.003(13) O1 0.144(16) 0.21(2) 0.16(2) -0.010(16) -0.068(17) 0.003(17) C13 0.105(15) 0.103(16) 0.10(2) -0.009(13) -0.033(13) 0.014(13) C42 0.100(17) 0.14(2) 0.10(2) -0.019(16) -0.020(14) -0.024(12) C18 0.12(2) 0.108(15) 0.10(2) -0.005(14) -0.051(15) 0.008(14) N6 0.24(3) 0.17(2) 0.16(2) 0.046(15) -0.122(16) -0.040(16) C19 0.14(3) 0.111(15) 0.11(2) -0.001(18) -0.069(18) 0.005(17) C20 0.12(2) 0.112(15) 0.16(3) 0.003(18) -0.07(2) -0.003(17) N4 0.138(18) 0.18(2) 0.18(3) 0.108(18) -0.055(19) -0.058(15) C10 0.120(16) 0.13(2) 0.11(2) 0.008(16) -0.037(18) -0.009(16) C8 0.105(15) 0.09(2) 0.15(2) -0.032(18) -0.039(16) -0.004(12) C12 0.117(14) 0.094(18) 0.08(2) -0.006(14) -0.029(14) 0.012(13) C23 0.13(2) 0.111(16) 0.13(2) -0.014(17) -0.066(19) 0.015(17) C7 0.13(2) 0.11(2) 0.150(17) -0.010(18) -0.068(16) -0.025(17) C5 0.107(16) 0.055(18) 0.144(19) -0.036(17) -0.038(15) 0.007(13) C6 0.14(2) 0.09(2) 0.15(2) -0.018(18) -0.057(16) -0.025(16) N10 0.171(18) 0.107(18) 0.30(2) 0.062(17) -0.137(17) -0.057(14) N2 0.23(3) 0.20(3) 0.16(2) 0.024(17) -0.12(2) -0.025(19) C2 0.14(2) 0.14(2) 0.144(17) -0.019(16) -0.070(15) -0.053(17) C11 0.118(17) 0.14(2) 0.09(2) 0.015(16) -0.049(17) -0.012(15) C1 0.065(11) 0.108(11) 0.186(15) -0.005(9) -0.083(10) -0.008(9) C44 0.14(3) 0.18(3) 0.22(4) 0.00(2) -0.12(3) -0.02(2) C49 0.13(2) 0.11(2) 0.18(3) 0.005(17) -0.087(15) -0.003(17) C14 0.117(16) 0.102(17) 0.11(2) -0.015(14) -0.046(15) -0.011(14) C22 0.13(3) 0.108(16) 0.21(3) 0.002(19) -0.10(2) 0.001(17) C41 0.161(17) 0.21(3) 0.16(2) -0.01(2) -0.108(17) 0.004(18) C3 0.10(2) 0.17(3) 0.130(19) -0.002(18) -0.053(16) -0.055(17) C15 0.114(16) 0.118(19) 0.14(3) 0.006(17) -0.045(16) 0.008(15) C45 0.10(2) 0.15(2) 0.14(3) 0.00(2) -0.050(19) -0.021(18) C16 0.097(15) 0.12(2) 0.11(2) -0.005(16) -0.021(15) 0.027(14) C4 0.13(2) 0.15(3) 0.146(19) -0.04(2) -0.024(17) -0.07(2) C27 0.27(5) 0.25(5) 0.13(3) 0.00(3) -0.11(3) -0.02(3) B1 0.18(3) 0.16(2) 0.15(2) 0.076(17) -0.088(16) -0.053(16) N8 0.154(19) 0.116(16) 0.20(2) 0.026(17) -0.095(18) -0.023(16) C46 0.15(3) 0.15(2) 0.16(3) 0.00(2) -0.07(2) -0.04(2) C31 0.125(17) 0.13(2) 0.10(2) 0.025(16) -0.066(19) -0.032(14) C47 0.15(3) 0.132(17) 0.21(4) 0.02(2) -0.07(2) -0.036(19) C48 0.11(2) 0.11(2) 0.20(3) 0.010(18) -0.03(2) 0.007(19) C28 0.20(4) 0.17(3) 0.13(2) -0.01(2) -0.08(2) 0.042(19) C30 0.21(3) 0.15(2) 0.14(3) 0.06(2) -0.05(3) -0.01(2) C51 0.18(2) 0.07(2) 0.39(5) 0.05(2) -0.14(2) -0.043(16) C53 0.17(3) 0.26(2) 0.14(3) 0.02(2) -0.06(2) -0.07(3) C36 0.22(4) 0.15(2) 0.17(3) -0.001(19) -0.109(19) -0.01(2) C50 0.105(18) 0.10(2) 0.41(5) 0.05(2) -0.131(18) -0.040(14) N11 0.18(2) 0.19(2) 0.170(17) 0.053(15) -0.093(17) -0.095(18) C32 0.126(16) 0.23(3) 0.17(3) 0.07(3) -0.05(2) -0.036(18) C26 0.17(3) 0.17(3) 0.14(3) -0.01(2) -0.10(3) 0.038(18) C35 0.27(4) 0.14(3) 0.19(3) -0.08(2) -0.04(2) -0.02(3) C54 0.15(3) 0.25(2) 0.15(2) 0.068(17) -0.08(2) -0.11(2) C37 0.26(4) 0.15(2) 0.22(4) 0.00(2) -0.15(2) -0.02(2) C024 0.20(4) 0.12(2) 0.53(7) 0.09(3) -0.21(4) -0.09(3) C55 0.35(5) 0.27(3) 0.21(2) 0.14(2) -0.17(3) -0.21(4) C38 0.27(4) 0.14(2) 0.28(5) 0.05(2) -0.12(3) -0.03(2) C52 0.23(4) 0.09(2) 0.72(10) 0.13(4) -0.28(5) -0.07(2) C34 0.16(3) 0.25(4) 0.35(6) 0.13(4) -0.02(3) -0.09(3) C43 0.10(2) 0.12(2) 0.116(17) -0.031(14) -0.032(15) 0.050(15) C29 0.35(5) 0.26(4) 0.23(4) 0.09(3) -0.16(4) -0.06(3) B2 0.19(2) 0.12(2) 0.27(3) 0.100(16) -0.147(17) -0.05(2) C57 0.56(8) 0.26(3) 0.43(6) 0.25(4) -0.39(6) -0.24(4) C25 0.16(4) 0.31(4) 0.16(3) -0.05(3) -0.07(3) -0.03(3) C39 0.33(5) 0.21(3) 0.27(5) 0.09(3) -0.18(4) -0.11(3) C33 0.138(18) 0.19(3) 0.22(4) 0.08(3) -0.05(3) -0.06(2) N12 0.22(3) 0.20(2) 0.24(2) 0.099(16) -0.175(19) -0.10(2) C21 0.067(19) 0.107(13) 0.13(2) -0.002(14) -0.028(15) 0.005(14) C24 0.065(11) 0.108(11) 0.186(15) -0.005(9) -0.083(10) -0.008(9) C56 0.33(5) 0.25(3) 0.30(3) 0.14(2) -0.25(4) -0.15(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' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 -10 -2 0.0215 1 10 2 0.0215 8 0 -2 0.0593 -8 0 2 0.0593 -8 1 -9 0.0112 8 -1 9 0.0112 0 -9 -4 0.0224 0 9 4 0.0224 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 Cl2 Au2 W2 148.3(2) . . ? C24 Au2 W2 43.5(7) . . ? C24 Au2 Cl2 168.1(7) . . ? N9 W2 Au2 77.6(6) . . ? N7 W2 Au2 160.3(7) . . ? N7 W2 N9 86.7(9) . . ? C42 W2 Au2 113.7(8) . . ? C42 W2 N9 167.8(10) . . ? C42 W2 N7 81.3(11) . . ? C42 W2 N11 90.6(12) . . ? N11 W2 Au2 82.3(7) . . ? N11 W2 N9 86.4(11) . . ? N11 W2 N7 84.9(10) . . ? C43 W2 Au2 104.1(11) . . ? C43 W2 N9 88.5(11) . . ? C43 W2 N7 87.1(13) . . ? C43 W2 C42 92.8(12) . . ? C43 W2 N11 170.8(13) . . ? C24 W2 Au2 49.9(7) . . ? C24 W2 N9 117.4(9) . . ? C24 W2 N7 149.8(9) . . ? C24 W2 C42 74.6(11) . . ? C24 W2 N11 112.8(12) . . ? C24 W2 C43 76.4(13) . . ? Cl1 Au1 W1 146.7(3) . . ? C1 Au1 W1 39.6(9) . . ? C1 Au1 Cl1 173.3(9) . . ? C40 W1 Au1 94.6(14) . . ? C40 W1 N3 86.9(13) . . ? C40 W1 N1 93.8(15) . . ? C40 W1 N5 171.8(13) . . ? N3 W1 Au1 79.7(6) . . ? N1 W1 Au1 159.1(8) . . ? N1 W1 N3 81.6(10) . . ? N5 W1 Au1 84.5(7) . . ? N5 W1 N3 84.9(10) . . ? N5 W1 N1 84.5(10) . . ? C1 W1 Au1 51.5(8) . . ? C1 W1 C40 74.5(13) . . ? C1 W1 N3 124.7(9) . . ? C1 W1 N1 149.4(11) . . ? C1 W1 N5 110.7(12) . . ? C1 W1 C41 75.4(13) . . ? C41 W1 Au1 116.2(11) . . ? C41 W1 C40 103.7(18) . . ? C41 W1 N3 159.5(13) . . ? C41 W1 N1 80.2(13) . . ? C41 W1 N5 84.0(14) . . ? C9 N13 H13 128.2 . . ? C9 N13 C12 104(2) . . ? C12 N13 H13 128.2 . . ? C17 N14 H14 126.3 . . ? C17 N14 C14 107(2) . . ? C14 N14 H14 126.3 . . ? O2 C40 W1 159(4) . . ? N10 N9 W2 114(2) . . ? N10 N9 C49 113(3) . . ? C49 N9 W2 132(2) . . ? N4 N3 W1 119(2) . . ? N4 N3 C31 111(3) . . ? C31 N3 W1 130(2) . . ? C45 N7 W2 134(3) . . ? C45 N7 N8 110(3) . . ? N8 N7 W2 116(2) . . ? N13 C9 C10 112(3) . . ? N13 C9 C8 124(3) . . ? C8 C9 C10 124(3) . . ? N2 N1 W1 117(2) . . ? C26 N1 W1 136(3) . . ? C26 N1 N2 106(4) . . ? N6 N5 W1 124(2) . . ? C36 N5 W1 136(3) . . ? C36 N5 N6 99(3) . . ? N14 C17 C8 123(3) . 2_656 ? N14 C17 C16 109(3) . . ? C16 C17 C8 128(3) . 2_656 ? C12 C13 C18 114(3) . . ? C14 C13 C18 121(3) . . ? C14 C13 C12 125(3) . . ? O3 C42 W2 168(3) . . ? C19 C18 C13 125(3) . . ? C23 C18 C13 121(3) . . ? C23 C18 C19 114(3) . . ? N5 N6 B1 107(3) . . ? C38 N6 N5 115(4) . . ? C38 N6 B1 138(5) . . ? C18 C19 H19 119.0 . . ? C20 C19 C18 122(3) . . ? C20 C19 H19 119.0 . . ? C19 C20 H20 118.2 . . ? C19 C20 C21 124(3) . . ? C21 C20 H20 118.2 . . ? N3 N4 B1 119(3) . . ? C33 N4 N3 108(3) . . ? C33 N4 B1 133(4) . . ? C9 C10 H10 128.5 . . ? C11 C10 C9 103(3) . . ? C11 C10 H10 128.5 . . ? C9 C8 C5 117(3) . . ? C17 C8 C9 127(3) 2_656 . ? C17 C8 C5 116(3) 2_656 . ? N13 C12 C11 109(3) . . ? C13 C12 N13 124(3) . . ? C13 C12 C11 127(3) . . ? C18 C23 H23 116.3 . . ? C18 C23 C22 127(3) . . ? C22 C23 H23 116.3 . . ? C6 C7 H7 119.2 . . ? C6 C7 C2 122(3) . . ? C2 C7 H7 119.2 . . ? C6 C5 C8 121(3) . . ? C6 C5 C4 120(4) . . ? C4 C5 C8 119(3) . . ? C7 C6 H6 119.1 . . ? C5 C6 C7 122(4) . . ? C5 C6 H6 119.1 . . ? N9 N10 C51 108(3) . . ? N9 N10 B2 124(3) . . ? C51 N10 B2 128(3) . . ? N1 N2 B1 115(3) . . ? C28 N2 N1 101(4) . . ? C28 N2 B1 144(4) . . ? C1 C2 C7 125(3) . . ? C3 C2 C7 110(3) . . ? C3 C2 C1 121(3) . . ? C10 C11 C12 112(3) . . ? C10 C11 H11 124.1 . . ? C12 C11 H11 124.1 . . ? W1 C1 Au1 88.9(11) . . ? C2 C1 Au1 110(2) . . ? C2 C1 W1 161(2) . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C45 C44 H44A 109.5 . . ? C45 C44 H44B 109.5 . . ? C45 C44 H44C 109.5 . . ? N9 C49 C48 124(3) . . ? C50 C49 N9 98(3) . . ? C50 C49 C48 137(4) . . ? C13 C14 N14 128(3) . . ? C13 C14 C15 127(3) . . ? C15 C14 N14 105(3) . . ? C23 C22 H22 121.7 . . ? C23 C22 C21 117(3) . . ? C21 C22 H22 121.7 . . ? O1 C41 W1 166(3) . . ? C2 C3 H3 115.5 . . ? C2 C3 C4 129(3) . . ? C4 C3 H3 115.5 . . ? C14 C15 H15 126.5 . . ? C16 C15 C14 107(3) . . ? C16 C15 H15 126.5 . . ? N7 C45 C44 127(4) . . ? N7 C45 C46 106(4) . . ? C46 C45 C44 127(4) . . ? C17 C16 H16 124.5 . . ? C15 C16 C17 111(3) . . ? C15 C16 H16 124.5 . . ? C5 C4 H4 121.3 . . ? C3 C4 C5 117(3) . . ? C3 C4 H4 121.3 . . ? C28 C27 H27 126.1 . . ? C26 C27 H27 126.1 . . ? C26 C27 C28 108(5) . . ? N6 B1 H1 104.2 . . ? N4 B1 N6 117(4) . . ? N4 B1 N2 114(4) . . ? N4 B1 H1 104.2 . . ? N2 B1 N6 112(4) . . ? N2 B1 H1 104.2 . . ? N7 N8 C47 112(3) . . ? N7 N8 B2 122(3) . . ? C47 N8 B2 125(3) . . ? C45 C46 H46 124.2 . . ? C47 C46 C45 112(4) . . ? C47 C46 H46 124.2 . . ? N3 C31 C30 130(3) . . ? N3 C31 C32 106(3) . . ? C32 C31 C30 124(3) . . ? N8 C47 C46 100(3) . . ? N8 C47 C024 126(4) . . ? C46 C47 C024 133(4) . . ? C49 C48 H48A 109.5 . . ? C49 C48 H48B 109.5 . . ? C49 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N2 C28 C29 106(4) . . ? C27 C28 N2 111(5) . . ? C27 C28 C29 143(5) . . ? C31 C30 H30A 109.5 . . ? C31 C30 H30B 109.5 . . ? C31 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N10 C51 C52 126(4) . . ? C50 C51 N10 99(3) . . ? C50 C51 C52 135(4) . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C54 C53 H53A 109.5 . . ? C54 C53 H53B 109.5 . . ? C54 C53 H53C 109.5 . . ? N5 C36 C35 121(5) . . ? C37 C36 N5 112(5) . . ? C37 C36 C35 127(5) . . ? C49 C50 H50 119.5 . . ? C51 C50 C49 121(4) . . ? C51 C50 H50 119.5 . . ? C54 N11 W2 136(3) . . ? C54 N11 N12 106(4) . . ? N12 N11 W2 118(3) . . ? C31 C32 H32 129.8 . . ? C33 C32 C31 100(3) . . ? C33 C32 H32 129.8 . . ? N1 C26 C25 124(4) . . ? C27 C26 N1 114(5) . . ? C27 C26 C25 122(5) . . ? C36 C35 H35A 109.5 . . ? C36 C35 H35B 109.5 . . ? C36 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N11 C54 C53 124(4) . . ? N11 C54 C55 106(4) . . ? C55 C54 C53 130(4) . . ? C36 C37 H37 124.1 . . ? C36 C37 C38 112(5) . . ? C38 C37 H37 124.1 . . ? C47 C024 H02A 109.5 . . ? C47 C024 H02B 109.5 . . ? C47 C024 H02C 109.5 . . ? H02A C024 H02B 109.5 . . ? H02A C024 H02C 109.5 . . ? H02B C024 H02C 109.5 . . ? C54 C55 H55 124.7 . . ? C56 C55 C54 111(4) . . ? C56 C55 H55 124.7 . . ? N6 C38 C37 101(5) . . ? N6 C38 C39 118(6) . . ? C39 C38 C37 141(6) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? O4 C43 W2 175(4) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N10 B2 N8 111(4) . . ? N10 B2 H2 110.1 . . ? N10 B2 N12 112(4) . . ? N8 B2 H2 110.1 . . ? N12 B2 N8 104(4) . . ? N12 B2 H2 110.1 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? C26 C25 H25A 109.5 . . ? C26 C25 H25B 109.5 . . ? C26 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N4 C33 C32 115(4) . . ? N4 C33 C34 127(4) . . ? C32 C33 C34 118(4) . . ? N11 N12 B2 120(3) . . ? C56 N12 N11 118(4) . . ? C56 N12 B2 121(4) . . ? C22 C21 C20 116(3) . . ? C24 C21 C20 125(3) . . ? C24 C21 C22 118(3) . . ? W2 C24 Au2 86.6(10) . . ? C21 C24 Au2 117.7(19) . . ? C21 C24 W2 156(2) . . ? C55 C56 C57 133(5) . . ? N12 C56 C55 98(4) . . ? N12 C56 C57 128(4) . . ? 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 W2 2.7560(19) . ? Au2 Cl2 2.288(7) . ? Au2 C24 2.11(2) . ? W2 N9 2.27(3) . ? W2 N7 2.23(3) . ? W2 C42 2.09(3) . ? W2 N11 2.14(3) . ? W2 C43 2.04(3) . ? W2 C24 1.90(3) . ? Au1 W1 2.740(2) . ? Au1 Cl1 2.288(9) . ? Au1 C1 2.15(2) . ? W1 C40 1.95(4) . ? W1 N3 2.19(2) . ? W1 N1 2.19(3) . ? W1 N5 2.14(3) . ? W1 C1 1.75(3) . ? W1 C41 1.83(4) . ? O4 C43 1.03(3) . ? N13 H13 0.8600 . ? N13 C9 1.40(3) . ? N13 C12 1.42(3) . ? N14 H14 0.8600 . ? N14 C17 1.36(3) . ? N14 C14 1.46(3) . ? O2 C40 1.20(4) . ? N9 N10 1.37(3) . ? N9 C49 1.37(3) . ? O3 C42 1.10(3) . ? N3 N4 1.32(3) . ? N3 C31 1.38(3) . ? N7 C45 1.27(3) . ? N7 N8 1.35(3) . ? C9 C10 1.47(3) . ? C9 C8 1.44(3) . ? N1 N2 1.47(4) . ? N1 C26 1.34(4) . ? N5 N6 1.48(3) . ? N5 C36 1.39(4) . ? C17 C8 1.40(3) 2_656 ? C17 C16 1.38(3) . ? O1 C41 1.29(4) . ? C13 C18 1.46(3) . ? C13 C12 1.40(3) . ? C13 C14 1.33(3) . ? C18 C19 1.38(3) . ? C18 C23 1.37(3) . ? N6 B1 1.56(5) . ? N6 C38 1.37(5) . ? C19 H19 0.9300 . ? C19 C20 1.35(3) . ? C20 H20 0.9300 . ? C20 C21 1.42(3) . ? N4 B1 1.42(4) . ? N4 C33 1.28(4) . ? C10 H10 0.9300 . ? C10 C11 1.35(3) . ? C8 C5 1.56(4) . ? C12 C11 1.42(3) . ? C23 H23 0.9300 . ? C23 C22 1.39(3) . ? C7 H7 0.9300 . ? C7 C6 1.37(3) . ? C7 C2 1.48(4) . ? C5 C6 1.32(3) . ? C5 C4 1.38(4) . ? C6 H6 0.9300 . ? N10 C51 1.42(4) . ? N10 B2 1.51(5) . ? N2 B1 1.49(5) . ? N2 C28 1.44(4) . ? C2 C1 1.47(4) . ? C2 C3 1.35(3) . ? C11 H11 0.9300 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C44 C45 1.47(4) . ? C49 C48 1.38(4) . ? C49 C50 1.35(3) . ? C14 C15 1.46(3) . ? C22 H22 0.9300 . ? C22 C21 1.41(3) . ? C3 H3 0.9300 . ? C3 C4 1.35(3) . ? C15 H15 0.9300 . ? C15 C16 1.35(3) . ? C45 C46 1.39(4) . ? C16 H16 0.9300 . ? C4 H4 0.9300 . ? C27 H27 0.9300 . ? C27 C28 1.34(5) . ? C27 C26 1.28(5) . ? B1 H1 1.15(2) . ? N8 C47 1.38(4) . ? N8 B2 1.60(5) . ? C46 H46 0.9300 . ? C46 C47 1.39(4) . ? C31 C30 1.49(3) . ? C31 C32 1.48(4) . ? C47 C024 1.45(4) . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C28 C29 1.65(5) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C51 C50 1.35(4) . ? C51 C52 1.47(4) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C53 C54 1.60(5) . ? C36 C35 1.42(5) . ? C36 C37 1.35(5) . ? C50 H50 0.9300 . ? N11 C54 1.30(4) . ? N11 N12 1.39(4) . ? C32 H32 0.9300 . ? C32 C33 1.39(4) . ? C26 C25 1.48(5) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C54 C55 1.49(5) . ? C37 H37 0.9300 . ? C37 C38 1.41(6) . ? C024 H02A 0.9600 . ? C024 H02B 0.9600 . ? C024 H02C 0.9600 . ? C55 H55 0.9300 . ? C55 C56 1.42(2) . ? C38 C39 1.41(5) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C34 C33 1.56(4) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? B2 H2 1.15(2) . ? B2 N12 1.55(5) . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C57 C56 1.55(2) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? N12 C56 1.36(4) . ? C21 C24 1.39(3) . ? 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 W2 C24 C21 176(6) . . . . ? W2 N9 N10 C51 180(2) . . . . ? W2 N9 N10 B2 3(5) . . . . ? W2 N9 C49 C48 -7(5) . . . . ? W2 N9 C49 C50 -180(2) . . . . ? W2 N7 C45 C44 10(6) . . . . ? W2 N7 C45 C46 -177(2) . . . . ? W2 N7 N8 C47 172(2) . . . . ? W2 N7 N8 B2 4(4) . . . . ? W2 N11 C54 C53 2(6) . . . . ? W2 N11 C54 C55 -179(3) . . . . ? W2 N11 N12 B2 -2(4) . . . . ? W2 N11 N12 C56 -173(3) . . . . ? Au1 W1 C1 C2 -173(7) . . . . ? Au1 W1 C41 O1 -78(13) . . . . ? W1 N3 N4 B1 -4(4) . . . . ? W1 N3 N4 C33 -176(3) . . . . ? W1 N3 C31 C30 -1(5) . . . . ? W1 N3 C31 C32 -179(2) . . . . ? W1 N1 N2 B1 5(4) . . . . ? W1 N1 N2 C28 -172(2) . . . . ? W1 N1 C26 C27 173(3) . . . . ? W1 N1 C26 C25 -13(6) . . . . ? W1 N5 N6 B1 0(4) . . . . ? W1 N5 N6 C38 179(3) . . . . ? W1 N5 C36 C35 -2(6) . . . . ? W1 N5 C36 C37 -177(3) . . . . ? N13 C9 C10 C11 -5(3) . . . . ? N13 C9 C8 C17 2(5) . . . 2_656 ? N13 C9 C8 C5 -176(3) . . . . ? N13 C12 C11 C10 -5(4) . . . . ? N14 C17 C16 C15 -4(4) . . . . ? N14 C14 C15 C16 -1(3) . . . . ? C40 W1 C1 Au1 109.0(16) . . . . ? C40 W1 C1 C2 -64(7) . . . . ? C40 W1 C41 O1 25(13) . . . . ? N9 W2 C24 Au2 41.2(13) . . . . ? N9 W2 C24 C21 -142(5) . . . . ? N9 N10 C51 C50 2(4) . . . . ? N9 N10 C51 C52 -178(4) . . . . ? N9 N10 B2 N8 -60(5) . . . . ? N9 N10 B2 N12 55(5) . . . . ? N9 C49 C50 C51 -10(5) . . . . ? N3 W1 C1 Au1 34.0(14) . . . . ? N3 W1 C1 C2 -139(6) . . . . ? N3 W1 C41 O1 144(11) . . . . ? N3 N4 B1 N6 70(5) . . . . ? N3 N4 B1 N2 -63(5) . . . . ? N3 N4 C33 C32 -9(6) . . . . ? N3 N4 C33 C34 171(4) . . . . ? N3 C31 C32 C33 -6(4) . . . . ? N7 W2 C24 Au2 -179.2(15) . . . . ? N7 W2 C24 C21 -3(7) . . . . ? N7 C45 C46 C47 6(4) . . . . ? N7 N8 C47 C46 8(4) . . . . ? N7 N8 C47 C024 176(3) . . . . ? N7 N8 B2 N10 56(5) . . . . ? N7 N8 B2 N12 -64(5) . . . . ? C9 N13 C12 C13 -171(3) . . . . ? C9 N13 C12 C11 2(3) . . . . ? C9 C10 C11 C12 6(3) . . . . ? C9 C8 C5 C6 82(4) . . . . ? C9 C8 C5 C4 -91(3) . . . . ? N1 W1 C1 Au1 179.7(15) . . . . ? N1 W1 C1 C2 6(8) . . . . ? N1 W1 C41 O1 116(13) . . . . ? N1 N2 B1 N6 -74(4) . . . . ? N1 N2 B1 N4 61(5) . . . . ? N1 N2 C28 C27 -3(5) . . . . ? N1 N2 C28 C29 174(3) . . . . ? N5 W1 C1 Au1 -64.3(11) . . . . ? N5 W1 C1 C2 122(7) . . . . ? N5 W1 C41 O1 -158(13) . . . . ? N5 N6 B1 N4 -65(4) . . . . ? N5 N6 B1 N2 69(4) . . . . ? N5 N6 C38 C37 -2(5) . . . . ? N5 N6 C38 C39 180(4) . . . . ? N5 C36 C37 C38 -5(6) . . . . ? C17 N14 C14 C13 180(3) . . . . ? C17 N14 C14 C15 -1(3) . . . . ? C17 C8 C5 C6 -96(3) 2_656 . . . ? C17 C8 C5 C4 91(3) 2_656 . . . ? C13 C18 C19 C20 179(3) . . . . ? C13 C18 C23 C22 177(3) . . . . ? C13 C12 C11 C10 168(3) . . . . ? C13 C14 C15 C16 178(3) . . . . ? C42 W2 C24 Au2 -141.0(13) . . . . ? C42 W2 C24 C21 35(6) . . . . ? C18 C13 C12 N13 176(2) . . . . ? C18 C13 C12 C11 4(4) . . . . ? C18 C13 C14 N14 177(3) . . . . ? C18 C13 C14 C15 -2(5) . . . . ? C18 C19 C20 C21 0(5) . . . . ? C18 C23 C22 C21 6(5) . . . . ? N6 N5 C36 C35 178(4) . . . . ? N6 N5 C36 C37 4(4) . . . . ? C19 C18 C23 C22 -4(5) . . . . ? C19 C20 C21 C22 3(4) . . . . ? C19 C20 C21 C24 174(3) . . . . ? C20 C21 C24 Au2 32(4) . . . . ? C20 C21 C24 W2 -144(5) . . . . ? N4 N3 C31 C30 180(3) . . . . ? N4 N3 C31 C32 2(4) . . . . ? C10 C9 C8 C17 -178(3) . . . 2_656 ? C10 C9 C8 C5 4(4) . . . . ? C8 C9 C10 C11 175(3) . . . . ? C8 C17 C16 C15 178(3) 2_656 . . . ? C8 C5 C6 C7 -175(2) . . . . ? C8 C5 C4 C3 175(3) . . . . ? C12 N13 C9 C10 2(3) . . . . ? C12 N13 C9 C8 -179(3) . . . . ? C12 C13 C18 C19 100(4) . . . . ? C12 C13 C18 C23 -82(4) . . . . ? C12 C13 C14 N14 2(5) . . . . ? C12 C13 C14 C15 -177(3) . . . . ? C23 C18 C19 C20 1(4) . . . . ? C23 C22 C21 C20 -5(4) . . . . ? C23 C22 C21 C24 -177(3) . . . . ? C7 C2 C1 Au1 44(4) . . . . ? C7 C2 C1 W1 -143(6) . . . . ? C7 C2 C3 C4 -10(5) . . . . ? C6 C7 C2 C1 167(3) . . . . ? C6 C7 C2 C3 9(4) . . . . ? C6 C5 C4 C3 2(5) . . . . ? N10 N9 C49 C48 -177(3) . . . . ? N10 N9 C49 C50 11(4) . . . . ? N10 C51 C50 C49 5(5) . . . . ? N10 B2 N12 N11 -57(5) . . . . ? N10 B2 N12 C56 114(4) . . . . ? N2 N1 C26 C27 2(5) . . . . ? N2 N1 C26 C25 177(3) . . . . ? C2 C7 C6 C5 -4(5) . . . . ? C2 C3 C4 C5 5(5) . . . . ? C1 W1 C41 O1 -45(12) . . . . ? C1 C2 C3 C4 -169(3) . . . . ? C44 C45 C46 C47 178(3) . . . . ? C49 N9 N10 C51 -9(4) . . . . ? C49 N9 N10 B2 174(4) . . . . ? C14 N14 C17 C8 -179(2) . . . 2_656 ? C14 N14 C17 C16 3(3) . . . . ? C14 C13 C18 C19 -76(4) . . . . ? C14 C13 C18 C23 103(4) . . . . ? C14 C13 C12 N13 -9(5) . . . . ? C14 C13 C12 C11 179(3) . . . . ? C14 C15 C16 C17 3(4) . . . . ? C22 C21 C24 Au2 -158(2) . . . . ? C22 C21 C24 W2 26(7) . . . . ? C41 W1 C1 Au1 -142.0(15) . . . . ? C41 W1 C1 C2 45(7) . . . . ? C3 C2 C1 Au1 -161(2) . . . . ? C3 C2 C1 W1 12(9) . . . . ? C45 N7 N8 C47 -6(4) . . . . ? C45 N7 N8 B2 -173(4) . . . . ? C45 C46 C47 N8 -8(4) . . . . ? C45 C46 C47 C024 -174(4) . . . . ? C4 C5 C6 C7 -2(5) . . . . ? B1 N6 C38 C37 176(4) . . . . ? B1 N6 C38 C39 -2(8) . . . . ? B1 N4 C33 C32 -179(4) . . . . ? B1 N4 C33 C34 1(9) . . . . ? B1 N2 C28 C27 -179(6) . . . . ? B1 N2 C28 C29 -2(7) . . . . ? N8 N7 C45 C44 -173(3) . . . . ? N8 N7 C45 C46 0(4) . . . . ? N8 B2 N12 N11 62(4) . . . . ? N8 B2 N12 C56 -127(4) . . . . ? C31 N3 N4 B1 175(4) . . . . ? C31 N3 N4 C33 4(4) . . . . ? C31 C32 C33 N4 10(6) . . . . ? C31 C32 C33 C34 -170(4) . . . . ? C47 N8 B2 N10 -110(4) . . . . ? C47 N8 B2 N12 130(4) . . . . ? C48 C49 C50 C51 179(4) . . . . ? C28 N2 B1 N6 102(6) . . . . ? C28 N2 B1 N4 -123(5) . . . . ? C28 C27 C26 N1 -4(6) . . . . ? C28 C27 C26 C25 -179(4) . . . . ? C30 C31 C32 C33 176(3) . . . . ? C51 N10 B2 N8 124(4) . . . . ? C51 N10 B2 N12 -121(4) . . . . ? C53 C54 C55 C56 171(4) . . . . ? C36 N5 N6 B1 -180(3) . . . . ? C36 N5 N6 C38 -1(4) . . . . ? C36 C37 C38 N6 4(6) . . . . ? C36 C37 C38 C39 -178(6) . . . . ? N11 W2 C24 Au2 -57.0(13) . . . . ? N11 W2 C24 C21 119(6) . . . . ? N11 C54 C55 C56 -7(5) . . . . ? N11 N12 C56 C55 -11(5) . . . . ? N11 N12 C56 C57 176(4) . . . . ? C26 N1 N2 B1 178(3) . . . . ? C26 N1 N2 C28 0(4) . . . . ? C26 C27 C28 N2 4(6) . . . . ? C26 C27 C28 C29 -171(5) . . . . ? C35 C36 C37 C38 -180(5) . . . . ? C54 N11 N12 B2 179(4) . . . . ? C54 N11 N12 C56 8(5) . . . . ? C54 C55 C56 C57 -178(4) . . . . ? C54 C55 C56 N12 10(5) . . . . ? C38 N6 B1 N4 117(5) . . . . ? C38 N6 B1 N2 -109(6) . . . . ? C52 C51 C50 C49 -175(4) . . . . ? C43 W2 C24 Au2 122.2(13) . . . . ? C43 W2 C24 C21 -61(6) . . . . ? B2 N10 C51 C50 179(4) . . . . ? B2 N10 C51 C52 -1(7) . . . . ? B2 N8 C47 C46 176(4) . . . . ? B2 N8 C47 C024 -17(6) . . . . ? B2 N12 C56 C55 178(4) . . . . ? B2 N12 C56 C57 5(7) . . . . ? C33 N4 B1 N6 -122(6) . . . . ? C33 N4 B1 N2 105(6) . . . . ? N12 N11 C54 C53 -178(3) . . . . ? N12 N11 C54 C55 0(4) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -1.1352 -9.9747 -2.1444 0.0793 0.3236 -0.9429 1.1352 9.9747 2.1444 -0.0793 -0.3236 0.9429 8.3134 0.2854 -1.8564 -0.2095 -0.8799 -0.4265 -8.3134 -0.2854 1.8564 0.2095 0.8799 0.4265 -8.1274 0.8191 -8.8138 0.9683 0.1800 0.1733 8.1274 -0.8191 8.8138 -0.9683 -0.1800 -0.1733 0.3466 -8.9787 -4.1290 0.1700 0.0338 -0.9849 -0.3466 8.9787 4.1290 -0.1700 -0.0338 0.9849 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 0.002 0.241 0.680 12.3 0.9 ? 2 -0.002 0.759 0.320 12.3 0.0 ? 3 0.500 0.500 -0.902 794.1 71.1 ? loop_ _hkl_oxdiff_h _hkl_oxdiff_k _hkl_oxdiff_l _hkl_oxdiff_f2 _hkl_oxdiff_sig _hkl_oxdiff_ba 0 0 2 153796. 2813.13 12 0 0 2 144179. 2783.04 10 0 0 3 9300.55 945.813 10 0 0 3 9499.52 747.804 8 0 0 3 11419.9 992.164 12 0 0 4 101412. 3478.09 12 0 0 4 94017.3 2781.21 8 0 0 5 394997. 6562.16 8 0 0 5 403839. 7907.53 12 0 0 6 -66.2280 231.215 8 0 0 -6 -896.212 539.105 3 0 0 -7 17102.7 1753.56 3 0 0 7 11582.3 1357.35 8 0 0 8 1522.53 979.362 7 0 0 -8 1048.36 628.952 3 0 0 9 39434.7 4189.10 7 0 0 -9 39063.1 3247.90 3 0 0 10 11037.5 2396.98 7 0 0 -10 8675.30 1690.26 3 0 0 11 99.2650 648.220 7 0 0 -11 430.633 449.466 3 0 0 -12 1168.59 842.174 3 0 0 12 1503.50 838.101 7 0 -1 12 9422.25 2531.67 7 0 1 -12 10408.4 2041.68 3 0 1 -11 721.070 467.637 3 0 -1 11 947.168 984.439 7 0 1 -10 6714.79 1453.13 3 0 -1 10 6320.52 1809.58 7 0 1 -9 26606.1 2647.14 3 0 -1 8 995.453 489.166 8 0 1 -8 1815.13 692.699 3 0 1 -7 139594. 5173.25 3 0 -1 7 121053. 4762.25 8 0 -1 6 42723.2 2576.92 8 0 -1 6 42914.4 2825.90 10 0 1 -6 47966.2 2659.45 3 0 -1 5 5428.66 937.076 10 0 1 -5 2441.33 609.121 3 0 -1 4 75469.3 3144.48 10 0 1 -3 73773.1 2262.88 2 0 -1 3 76343.8 2773.91 10 0 1 -2 100143. 2237.52 2 0 -1 -2 340017. 4163.13 3 0 1 2 346398. 3903.43 6 0 1 3 2156.66 461.723 6 0 -1 -3 2602.62 511.445 3 0 1 4 17328.0 1243.37 6 0 1 4 19681.3 1706.95 12 0 1 5 20625.9 1923.13 12 0 -1 -5 21915.8 1665.92 3 0 1 5 23622.2 2127.52 7 0 1 6 19126.2 2010.89 12 0 1 6 21929.9 2314.86 7 0 -1 -6 22798.1 1826.29 3 0 -1 -7 129433. 5053.32 3 0 1 7 130173. 6352.22 7 0 -1 -8 15901.7 1945.57 3 0 1 8 19712.1 2760.39 7 0 1 9 1408.46 1114.47 7 0 -1 -9 484.981 544.844 3 0 -1 -10 8134.01 1655.34 3 0 1 10 7235.84 1936.35 7 0 -1 -11 4111.79 1178.40 3 0 1 11 6615.44 2101.88 7 0 -1 -12 6402.09 1572.07 3 0 1 12 6239.86 2104.50 7 0 2 -12 3458.39 1213.98 3 0 -2 12 6696.42 2522.72 7 0 2 -11 859.609 593.477 3 0 -2 11 1953.46 1261.88 7 0 2 -10 -308.636 424.577 3 0 2 -9 425.121 536.646 3 0 -2 8 43326.5 3372.83 8 0 2 -8 46915.4 3309.18 3 0 -2 7 29220.0 2774.27 10 0 2 -7 34888.7 2591.51 3 0 -2 7 28168.9 2386.04 8 0 -2 6 4421.36 1009.66 10 0 2 -6 4339.16 825.149 3 0 -2 5 53926.7 3020.27 10 0 2 -5 53714.3 2591.83 3 0 2 -4 56387.9 1604.87 1 0 2 -4 61189.4 2435.29 2 0 2 -4 58007.5 2426.67 3 0 -2 4 62705.2 3006.10 10 0 2 -3 62911.7 1750.34 1 0 2 -2 59631.0 1769.63 1 0 2 -1 13333.1 868.142 1 0 2 0 238624. 3666.81 4 0 2 0 234639. 3037.74 2 0 2 0 244778. 3744.98 7 0 2 0 238875. 2998.01 12 0 2 1 468222. 3665.23 2 0 2 1 486139. 5866.23 7 0 2 1 477925. 5313.27 1 0 2 1 489159. 5569.05 12 0 2 1 481181. 5098.49 4 0 -2 -2 960.178 288.266 3 0 2 2 877.597 373.338 1 0 2 2 2068.65 788.905 7 0 2 2 833.167 541.075 6 0 -2 -3 4725.43 605.242 3 0 2 3 5677.67 558.638 1 0 2 3 4140.06 680.249 6 0 -2 -4 1012.85 439.689 3 0 2 4 387.338 294.261 6 0 2 4 729.785 249.612 1 0 2 5 6059.13 859.550 6 0 -2 -5 7138.36 978.624 3 0 2 5 4471.65 465.585 7 0 2 6 66796.9 3933.18 12 0 2 6 70450.4 4157.25 7 0 -2 -6 69628.4 3470.52 3 0 2 7 -246.752 816.112 7 0 -2 -7 434.698 363.587 3 0 -2 -8 6110.13 1170.94 3 0 2 8 7992.44 1821.66 7 0 -2 -9 5477.37 1295.90 3 0 2 9 4317.34 1415.59 7 0 -2 -10 4873.79 1303.39 3 0 2 10 5978.81 1865.81 7 0 2 11 1811.71 1491.73 7 0 -2 -11 2539.39 1058.28 3 0 2 12 -2120.95 1331.85 7 0 -2 -12 291.979 591.579 3 0 -3 12 1040.78 932.868 7 0 3 -12 -54.1012 394.579 3 0 3 -11 16318.2 2419.59 3 0 3 -10 2631.63 995.843 3 0 3 -9 2482.39 885.693 3 0 -3 9 1995.49 863.267 8 0 -3 8 9800.33 1786.12 10 0 3 -8 10247.3 1490.05 3 0 -3 8 9269.68 1574.69 8 0 3 -7 1985.13 726.820 3 0 -3 7 1595.25 588.492 10 0 3 -6 165942. 5109.90 3 0 -3 6 168540. 6343.21 10 0 3 -5 266.777 314.145 1 0 -3 5 182.238 339.209 10 0 3 -5 -86.5466 287.354 3 0 3 -4 2480.76 551.223 3 0 3 -4 2185.04 477.024 2 0 3 -4 2520.24 475.615 1 0 3 -3 18241.5 789.140 6 0 3 -3 16693.2 1112.02 13 0 3 -2 76049.6 1964.41 13 0 3 -2 75086.4 2517.19 1 0 3 -2 79630.7 1901.09 6 0 3 -1 189800. 3570.76 2 0 3 0 28279.3 1321.62 12 0 3 0 31274.2 1725.03 4 0 3 0 30684.6 1751.29 7 0 3 0 27936.0 1279.14 2 0 3 1 1312.22 499.153 4 0 3 1 1379.57 573.559 7 0 3 1 1064.12 300.819 2 0 3 1 982.710 437.161 12 0 3 2 25975.7 1012.99 2 0 -3 -2 28470.9 1250.33 3 0 3 2 25493.3 1796.17 12 0 3 2 23319.8 1486.51 1 0 3 2 26328.4 1614.85 4 0 -3 -3 53092.6 2081.34 3 0 3 3 57333.1 2424.98 6 0 -3 -4 5732.21 846.475 3 0 3 4 5210.97 678.345 1 0 3 4 7416.87 1464.43 7 0 3 4 4443.95 778.109 6 0 -3 -5 -101.046 359.673 3 0 3 5 142.266 503.272 12 0 3 5 -188.333 191.816 1 0 3 5 -339.015 528.888 6 0 -3 -6 4583.97 909.903 3 0 3 6 3888.49 858.829 6 0 3 6 6343.18 1464.89 7 0 3 6 3602.16 1073.28 12 0 -3 -7 -168.257 443.746 3 0 3 7 -1461.27 1016.57 7 0 3 8 32358.1 3638.95 7 0 -3 -8 34771.6 2950.11 3 0 3 9 6750.60 1837.81 7 0 -3 -9 7278.27 1442.49 3 0 -3 -10 496.315 387.798 3 0 3 10 828.006 579.986 7 0 3 11 -1638.06 1155.87 7 0 -3 -11 -783.897 822.960 3 0 -3 -12 2159.55 1140.80 3 0 3 12 372.626 686.495 7 0 4 -12 1787.27 775.471 3 0 -4 12 1520.03 1199.08 7 0 4 -11 2513.16 962.082 3 0 4 -10 3864.34 1107.95 3 0 4 -9 1107.22 755.871 3 0 -4 9 890.692 716.709 8 0 -4 9 -451.864 616.101 10 0 4 -8 4812.06 1077.84 3 0 -4 8 3454.02 1143.77 10 0 -4 7 12729.0 2026.93 10 0 4 -7 10887.6 1469.06 3 0 4 -7 7431.23 1210.09 13 0 4 -6 12885.6 1416.70 13 0 4 -6 16024.7 1560.99 3 0 -4 6 18568.4 2258.08 10 0 4 -5 2601.15 680.275 13 0 4 -5 1914.57 552.064 3 0 4 -5 856.899 480.935 2 0 4 -5 1432.44 371.490 1 0 -4 5 3144.82 961.344 10 0 4 -4 71725.2 2775.96 3 0 4 -4 70218.1 2666.23 13 0 4 -4 74411.2 2713.16 1 0 -4 4 91181.9 4353.50 10 0 4 -4 85752.2 3283.33 2 0 4 -3 4572.27 651.367 3 0 4 -3 4974.01 722.731 1 0 4 -3 4904.17 640.217 6 0 4 -3 4847.03 606.093 13 0 4 -2 36205.5 1663.80 6 0 4 -2 41100.6 1971.35 2 0 4 -2 38612.2 2041.17 1 0 4 -2 34815.5 1442.26 3 0 4 -1 30491.7 1650.04 2 0 4 -1 32285.3 1686.91 6 0 4 -1 34885.7 2022.73 4 0 4 0 3048.78 760.565 7 0 4 0 2092.27 451.255 2 0 4 0 3147.09 676.080 4 0 4 0 2561.35 547.994 12 0 4 0 2863.32 605.651 6 0 4 1 157968. 3262.82 2 0 4 1 166882. 4574.39 7 0 4 1 165675. 4270.29 4 0 4 2 134242. 3843.12 1 0 -4 -2 130656. 2572.87 3 0 4 2 138144. 4510.03 12 0 4 2 136664. 4481.33 7 0 4 2 135016. 4011.50 4 0 4 2 129375. 2763.33 2 0 4 3 1770.13 603.067 7 0 4 3 1455.00 476.069 1 0 -4 -3 1329.06 357.334 3 0 4 3 1152.28 284.972 2 0 4 3 1804.57 646.894 12 0 -4 -4 3660.06 617.728 3 0 4 4 3781.57 448.149 2 0 4 4 3753.80 1022.31 7 0 4 4 3778.62 705.302 1 0 4 4 4338.78 896.578 6 0 4 5 360.297 529.745 12 0 4 5 591.372 337.349 6 0 4 5 316.284 532.498 7 0 4 5 -313.347 373.383 1 0 -4 -5 568.311 337.342 3 0 4 6 10623.6 1885.72 7 0 4 6 9588.72 1515.50 6 0 4 6 7681.81 1651.16 12 0 -4 -6 9960.05 1311.85 3 0 4 7 29644.0 3367.33 7 0 -4 -7 26794.1 2419.85 3 0 -4 -8 1032.62 509.724 3 0 4 8 3781.24 1534.27 7 0 4 9 755.220 692.151 7 0 -4 -9 -113.525 399.936 3 0 4 10 649.687 598.687 7 0 -4 -10 1323.86 675.877 3 0 -4 -11 634.279 639.375 3 0 4 11 -313.741 831.850 7 0 4 12 2265.82 1412.30 7 0 -4 -12 573.900 703.794 3 0 5 -12 650.580 456.283 3 0 5 -11 637.535 619.278 3 0 5 -10 4058.73 1120.12 3 0 -5 10 2558.28 1125.69 10 0 -5 9 -206.104 376.455 10 0 5 -9 833.314 523.406 3 0 -5 9 -29.2368 329.455 8 0 -5 8 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593.503 10 2 0 -2 8851.05 664.781 2 -2 0 1 171600. 4081.40 11 2 0 -1 170015. 2818.22 2 2 0 -1 174794. 3547.40 9 2 0 0 202296. 3466.45 9 2 0 0 200449. 3883.89 13 2 0 1 73522.3 2193.78 13 -2 0 -1 69250.6 1744.42 4 2 0 2 173.128 196.558 7 2 0 3 119006. 3260.14 7 2 0 4 14820.6 1320.96 7 2 0 4 15925.3 1453.76 8 2 0 5 33041.4 2242.24 8 2 0 5 33147.6 2343.93 7 2 0 6 40282.9 2875.21 7 -2 0 -6 42380.7 2716.09 3 2 0 6 36264.0 2594.36 8 -2 0 -7 13143.1 1680.58 3 2 0 7 13441.1 1867.65 7 -2 0 -8 74430.9 4234.99 3 2 0 8 80791.0 5043.59 7 -2 0 -9 3307.64 1184.41 3 2 0 9 494.564 586.391 7 -2 0 -10 618.537 578.677 3 2 0 10 -133.066 664.797 7 -2 0 -11 1840.13 814.785 3 2 0 11 3436.12 1296.02 7 -2 0 -12 5677.89 1646.35 3 2 0 12 5135.25 1955.27 7 2 0 13 5890.91 1896.30 7 -2 0 -13 6279.76 1632.29 3 2 1 -12 878.839 670.017 13 -2 -1 11 3154.97 1468.17 7 2 1 -11 3617.28 1191.20 3 2 1 -10 3904.34 1132.63 3 -2 -1 10 3259.52 1569.78 7 2 1 -9 875.810 652.068 3 -2 -1 9 -413.199 768.802 7 2 1 -8 164.684 359.222 3 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1130.67 13 -2 -2 11 18.2239 606.008 7 2 2 -11 236.832 637.602 13 2 2 -11 21.5027 465.968 3 2 2 -10 1745.28 920.722 3 -2 -2 10 1168.09 738.056 7 2 2 -9 1022.17 613.328 3 2 2 -8 12817.3 1738.98 3 -2 -2 7 33275.0 2884.26 10 -2 -2 6 13156.9 1714.76 10 -2 -2 6 13519.2 1533.34 12 -2 -2 5 7260.42 1042.03 12 2 2 -5 9107.08 1076.70 2 -2 -2 5 8323.11 1266.54 10 -2 -2 4 1599.85 584.896 10 2 2 -4 1330.13 466.650 2 -2 -2 4 1066.71 484.884 12 2 2 -3 595.864 411.857 13 -2 -2 3 83.0722 332.262 10 2 2 -3 846.083 417.804 2 -2 -2 2 305047. 4962.23 11 2 2 -2 312082. 6185.63 13 2 2 -2 306621. 5326.68 2 2 2 -1 23532.3 1637.58 13 2 2 0 13592.5 1279.30 13 -2 -2 -1 62627.8 2109.84 3 2 2 1 65722.4 2428.45 7 2 2 1 65892.7 2089.91 9 2 2 2 10080.2 862.546 9 2 2 2 8630.39 1025.40 7 -2 -2 -2 8612.08 839.636 3 2 2 3 10384.7 1196.25 7 -2 -2 -3 9755.97 1094.78 3 -2 -2 -4 29029.6 1905.80 3 2 2 5 6766.77 1308.84 7 -2 -2 -5 4743.31 860.194 3 -2 -2 -6 8056.71 1230.62 3 2 2 6 10381.9 1665.69 7 2 2 7 63368.9 4328.16 7 -2 -2 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9147.99 1084.39 13 2 3 0 44986.1 2402.25 13 2 3 1 194061. 2644.22 4 2 3 1 186512. 3846.80 9 -2 -3 -1 186819. 3811.04 3 -2 -3 -2 2989.97 524.212 3 2 3 2 2878.76 482.736 9 -2 -3 -3 11317.4 1048.37 3 2 3 3 11025.1 879.545 9 -2 -3 -4 43679.9 2323.84 3 -2 -3 -5 24931.8 1923.54 3 2 3 5 23078.9 2247.10 7 2 3 6 85282.6 3068.31 1 2 3 6 95031.2 4956.80 7 -2 -3 -6 95786.8 4162.63 3 -2 -3 -7 10937.3 1552.93 3 2 3 7 8459.07 1526.00 7 -2 -3 -8 2033.47 835.855 3 2 3 8 383.600 798.032 7 2 3 9 -1995.46 1329.68 7 -2 -3 -9 1061.86 691.642 3 2 3 10 1114.69 864.074 7 -2 -3 -10 4593.01 1497.52 3 -2 -3 -11 7293.11 1700.54 3 2 3 11 9129.67 2299.81 7 2 3 12 181.775 607.974 7 -2 -3 -12 331.360 368.253 3 2 3 13 537.617 1021.13 7 -2 -3 -13 764.448 611.500 3 2 4 -11 619.321 591.200 3 2 4 -10 312.598 406.297 3 2 4 -9 -666.759 655.566 3 -2 -4 9 -511.710 438.258 10 2 4 -9 666.592 535.868 13 -2 -4 8 1849.91 980.384 10 2 4 -8 2814.52 770.430 3 2 4 -8 1570.83 740.606 13 -2 -4 7 2240.99 796.419 10 2 4 -7 929.461 566.456 13 2 4 -7 2245.41 679.683 3 2 4 -6 45967.5 3386.93 13 -2 -4 6 49379.8 3754.82 10 -2 -4 5 619.612 549.678 10 2 4 -5 -116.081 467.529 13 2 4 -5 99.6142 302.381 1 2 4 -5 965.642 412.693 2 2 4 -4 1772.70 574.339 2 -2 -4 4 1501.72 626.309 10 2 4 -4 525.526 424.535 13 2 4 -4 1171.35 296.814 1 2 4 -3 10565.9 1317.81 13 2 4 -3 8990.14 1091.98 1 2 4 -2 1589.94 351.854 2 2 4 -2 878.358 409.239 13 2 4 -1 110660. 4035.64 13 2 4 0 37000.8 1714.76 4 2 4 1 14608.1 1003.30 4 2 4 1 14776.7 1315.31 2 2 4 2 1817.14 403.121 4 2 4 2 2038.98 439.085 9 -2 -4 -2 1333.55 392.057 3 -2 -4 -3 34333.1 1802.11 3 2 4 3 35060.8 1606.03 9 2 4 4 2632.64 500.361 7 2 4 4 2648.01 458.909 9 -2 -4 -4 2881.83 619.477 3 2 4 5 6361.34 1166.61 7 2 4 5 5584.87 918.501 1 -2 -4 -5 6947.07 1088.34 3 2 4 5 5781.48 691.620 9 -2 -4 -6 2293.85 653.650 3 2 4 6 2288.56 1008.66 7 2 4 6 2307.63 574.232 1 -2 -4 -7 1033.51 466.112 3 2 4 7 1375.26 749.374 7 -2 -4 -8 62512.9 4017.80 3 2 4 8 65185.1 4974.59 7 -2 -4 -9 336.370 382.191 3 2 4 9 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423.527 2 2 5 1 62319.9 2414.95 4 2 5 1 62622.2 2737.56 2 2 5 1 67038.5 3172.48 1 2 5 2 71640.2 2600.28 4 -2 -5 -2 71491.8 2501.10 3 2 5 2 75080.7 3092.67 2 2 5 2 75875.1 3520.00 1 2 5 3 4584.66 748.969 2 2 5 3 4062.71 853.621 1 2 5 3 5890.17 1190.60 7 -2 -5 -3 4157.72 653.772 3 2 5 4 42775.7 2786.49 1 -2 -5 -4 39102.0 2187.51 3 2 5 4 47587.6 2660.73 2 2 5 4 46300.1 3325.09 7 2 5 5 2231.76 859.058 7 -2 -5 -5 916.732 431.251 3 2 5 5 1333.38 394.401 1 2 5 6 47546.0 3811.63 7 2 5 6 45897.8 2749.33 1 -2 -5 -6 48252.6 2993.14 3 2 5 7 59420.3 4624.45 7 -2 -5 -7 59972.8 3712.39 3 -2 -5 -8 -366.031 349.930 3 2 5 8 763.836 597.001 7 -2 -5 -9 4889.01 1200.01 3 2 5 9 3346.20 1235.50 7 2 5 10 5533.83 1793.81 7 -2 -5 -10 8016.59 1801.80 3 -2 -5 -11 2010.00 964.016 3 2 5 11 1251.49 1019.94 7 2 5 12 6391.17 2080.91 7 2 6 -10 3168.98 1110.11 3 -2 -6 10 2008.25 1069.36 10 2 6 -9 3906.84 1104.44 3 -2 -6 9 4094.21 1612.14 10 2 6 -8 1582.82 692.377 3 -2 -6 8 1171.15 785.394 10 2 6 -7 2104.97 764.111 3 -2 -6 7 2647.12 1126.92 10 2 6 -6 2499.28 666.403 3 -2 -6 6 2144.74 833.314 10 2 6 -6 3679.72 921.929 2 2 6 -5 84471.8 4165.20 2 2 6 -5 73557.3 3411.49 1 -2 -6 5 80352.8 5304.63 10 2 6 -4 23375.7 2030.50 2 2 6 -4 17243.6 1915.13 13 2 6 -4 19935.1 1860.13 1 2 6 -3 4211.40 945.243 13 2 6 -3 4589.55 962.105 2 2 6 -3 3467.35 841.901 1 2 6 -2 6708.07 1189.58 1 2 6 -2 5797.43 975.450 2 2 6 -1 -271.283 488.089 4 2 6 -1 252.873 289.829 2 2 6 -1 509.634 491.832 1 2 6 0 185718. 5959.01 1 2 6 0 196929. 5406.38 2 2 6 0 190964. 5010.64 4 2 6 1 8448.42 1017.08 4 2 6 1 7872.53 1288.77 1 2 6 1 8501.42 1079.39 2 2 6 2 4562.17 825.062 2 2 6 2 3945.67 671.431 4 2 6 2 2881.69 440.262 7 2 6 3 445.036 321.554 2 2 6 3 918.895 315.491 4 2 6 3 1254.37 638.830 1 2 6 3 1425.13 542.383 7 2 6 4 21142.7 2048.26 1 -2 -6 -4 17138.7 1411.62 3 2 6 4 19704.7 1656.25 2 2 6 5 56148.9 2821.69 2 2 6 5 58323.9 4172.24 7 -2 -6 -5 52596.0 2702.10 3 2 6 5 59058.4 3465.99 1 -2 -6 -6 890.317 433.896 3 2 6 6 610.571 629.716 7 2 6 6 -436.833 466.545 1 2 6 7 1400.09 686.233 7 2 6 8 3809.59 1334.84 7 2 6 9 36346.3 4297.49 7 2 6 10 -67.7894 804.558 7 2 6 11 243.680 795.279 7 2 6 12 -404.926 705.419 7 -2 -7 10 1234.18 853.080 10 -2 -7 9 5754.13 1748.80 10 2 7 -8 2479.25 810.365 3 -2 -7 8 2492.93 1140.81 10 -2 -7 7 24177.1 3320.61 10 2 7 -7 26841.1 2538.63 3 -2 -7 6 2009.75 894.723 10 2 7 -6 2785.37 768.307 2 2 7 -6 2612.58 767.549 3 2 7 -5 30863.4 2606.51 2 -2 -7 5 25210.0 3201.62 10 2 7 -5 24480.6 2139.52 3 2 7 -5 23269.7 2042.36 1 -2 -7 4 8499.83 1675.49 10 2 7 -4 7975.64 1216.12 1 2 7 -4 10281.8 1456.35 2 2 7 -3 55129.8 3248.77 2 2 7 -3 53818.0 3326.37 1 2 7 -2 21442.2 1998.27 4 2 7 -2 24008.5 2082.47 2 2 7 -2 23334.8 2244.26 1 2 7 -1 10377.3 1508.82 1 2 7 -1 9680.49 1244.83 4 2 7 -1 10656.6 1370.08 2 2 7 0 57774.6 3021.89 4 2 7 0 63977.1 3723.97 1 2 7 0 68156.2 3341.63 2 2 7 1 3980.81 760.065 4 2 7 1 4607.43 884.658 2 2 7 1 4312.94 1066.62 1 2 7 2 127392. 5929.91 7 2 7 2 125014. 4399.18 2 2 7 2 142282. 5645.35 1 2 7 3 804.539 426.148 2 2 7 3 -732.562 798.228 7 2 7 3 842.139 648.932 1 2 7 3 216.582 338.287 4 2 7 4 -151.816 535.009 1 2 7 4 111.272 272.988 2 2 7 5 23460.0 2898.90 7 2 7 5 26166.6 2479.94 1 2 7 6 2976.01 853.344 1 2 7 6 2346.96 1021.33 7 2 7 7 66553.1 5454.95 7 2 7 8 4336.63 1452.94 7 2 7 9 784.638 918.979 7 2 7 10 1217.89 926.803 7 2 7 11 3736.40 1684.60 7 -2 -8 9 243.672 503.176 10 -2 -8 8 7304.65 2037.95 10 -2 -8 7 13714.2 2769.66 10 -2 -8 6 765.175 798.147 10 2 8 -6 342.935 393.237 2 2 8 -5 30057.8 2799.74 2 -2 -8 5 21319.3 3151.78 10 2 8 -5 23208.6 2145.22 1 2 8 -4 26943.9 2582.85 4 -2 -8 4 26083.5 3176.43 10 2 8 -4 26145.9 2352.37 1 2 8 -4 32232.1 2704.74 2 2 8 -3 19209.6 2038.49 2 2 8 -3 17597.5 2049.59 1 2 8 -3 17371.7 1993.35 4 2 8 -2 31414.5 2654.01 4 2 8 -2 30988.6 2503.02 2 2 8 -2 31343.1 2738.81 1 2 8 -1 1247.22 576.310 4 2 8 -1 1615.27 793.705 1 2 8 -1 1222.67 561.160 2 2 8 0 26725.9 2219.02 4 2 8 0 32372.2 2885.80 1 2 8 0 28754.9 2304.48 2 2 8 1 34648.2 2509.08 4 2 8 1 42091.0 2750.88 2 2 8 1 45312.9 3418.72 1 2 8 2 15504.3 1608.35 2 2 8 2 13148.1 1516.30 4 2 8 3 15253.5 1627.25 2 2 8 3 17361.0 2483.95 7 2 8 3 18288.7 2212.74 1 2 8 3 13014.4 1563.66 4 2 8 4 6913.97 1280.85 1 2 8 4 3923.07 1154.49 7 2 8 5 127.270 347.890 1 2 8 5 201.953 585.005 7 2 8 6 15567.4 2531.80 7 2 8 6 14049.2 1871.08 1 2 8 7 3082.07 1282.60 7 2 8 8 1036.90 774.590 7 2 8 9 6049.91 1870.00 7 2 8 10 1057.06 882.700 7 -2 -9 8 1784.71 1147.86 10 -2 -9 7 189.602 438.456 10 -2 -9 6 26152.1 3719.92 10 2 9 -5 5195.86 1123.71 2 2 9 -5 4007.90 894.231 1 -2 -9 5 3758.98 1429.43 10 -2 -9 4 542.537 701.843 10 2 9 -4 91.8001 280.738 2 2 9 -4 36.6582 291.099 1 2 9 -3 -538.436 508.405 2 2 9 -3 -201.251 414.499 1 2 9 -2 5919.79 1195.88 1 2 9 -2 6556.21 1247.38 2 2 9 -1 16998.6 1910.40 2 2 9 -1 19712.2 2333.87 1 2 9 0 3632.99 1086.60 1 2 9 0 1765.41 654.916 2 2 9 1 5477.95 1178.37 1 2 9 1 4241.43 926.447 2 2 9 2 2035.24 680.007 1 2 9 2 1302.35 482.758 2 2 9 3 19410.3 2714.23 7 2 9 3 22656.4 2525.31 1 2 9 4 2000.46 880.752 7 2 9 4 973.153 657.997 1 2 9 5 1129.97 797.155 7 2 9 5 1347.75 591.401 1 2 9 6 3485.46 1436.67 7 2 9 6 677.401 543.116 1 2 9 7 444.971 726.848 7 2 9 8 14654.8 2819.13 7 2 9 9 -791.558 924.303 7 -2 -10 7 1038.67 949.615 10 -2 -10 6 2231.82 1094.85 10 -2 -10 5 179.127 600.356 10 2 10 -5 147.551 363.780 2 2 10 -4 18533.9 2384.67 2 2 10 -4 16319.1 2116.94 1 -2 -10 4 12963.5 2584.99 10 2 10 -3 879.088 685.793 2 2 10 -3 616.205 274.108 1 2 10 -2 1973.49 726.877 2 2 10 -2 2396.08 892.556 1 2 10 -1 9004.69 1645.95 1 2 10 -1 8480.19 1445.16 2 2 10 0 210.373 499.342 1 2 10 0 760.492 539.776 2 2 10 1 21323.6 2150.26 2 2 10 1 29320.3 2985.86 1 2 10 2 1970.27 889.927 1 2 10 3 -1001.48 730.157 1 2 10 4 2248.42 1009.55 7 2 10 4 3846.86 1081.98 1 2 10 5 1656.50 974.773 7 2 10 5 2200.83 910.215 1 2 10 6 5075.42 1224.77 1 2 10 6 4505.34 1555.42 7 2 10 7 3136.57 1361.01 7 2 10 8 1202.06 1070.57 7 -2 -11 5 3017.72 1398.42 10 -2 -11 4 1757.18 1108.84 10 2 11 -4 2821.79 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3910.46 7 -4 -3 -10 16750.5 2505.48 3 4 3 10 15200.1 2611.39 7 -4 -3 -11 7779.35 1699.49 3 4 3 11 6772.72 1978.42 7 4 3 12 6365.03 1973.88 7 -4 -3 -12 4671.31 1465.54 3 4 3 13 2333.65 1074.78 7 -4 -3 -13 1633.72 913.687 3 4 4 -10 2153.96 872.760 3 4 4 -10 1135.97 660.485 13 4 4 -9 12928.7 2115.01 3 4 4 -9 8610.73 2123.11 13 4 4 -8 586.591 668.055 13 4 4 -7 1528.43 962.887 13 4 4 -7 1667.63 727.187 2 -4 -4 6 443.834 410.221 10 4 4 -6 952.217 481.329 2 4 4 -6 87.5689 433.324 13 -4 -4 5 42917.3 3449.98 10 4 4 -5 52970.4 3177.76 2 4 4 -5 46411.0 3946.42 13 4 4 -4 24751.9 2670.43 13 -4 -4 4 21572.2 2289.37 10 4 4 -4 28814.9 2261.92 2 4 4 -3 5514.16 963.832 2 4 4 -3 5553.57 1259.35 13 4 4 -2 2286.19 783.650 13 -4 -4 2 2143.56 667.015 11 4 4 -2 1616.27 482.353 2 4 4 -1 5152.99 1010.76 2 4 4 -1 3818.41 1004.10 13 4 4 0 207050. 5718.53 2 4 4 0 198292. 6829.28 13 4 4 1 4309.20 850.400 9 4 4 1 4571.97 939.814 2 4 4 1 4536.80 1136.89 13 4 4 2 122385. 4275.70 9 4 4 2 126145. 4832.06 7 4 4 3 16848.4 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