#------------------------------------------------------------------------------ #$Date: 2020-07-06 06:53:13 +0300 (Mon, 06 Jul 2020) $ #$Revision: 254000 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240475.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_7240475 loop_ _publ_author_name 'Mihaly, Joseph J.' 'Phillips, Alexis T.' 'Stewart, David J.' 'Marsh, Zachary M.' 'McCleese, Christopher L.' 'Haley, Joy E.' 'Zeller, Matthias' 'Grusenmeyer, Tod A.' 'Gray, Thomas G.' _publ_section_title ; Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties. ; _journal_issue 21 _journal_name_full 'Physical chemistry chemical physics : PCCP' _journal_page_first 11915 _journal_page_last 11927 _journal_paper_doi 10.1039/d0cp01539c _journal_volume 22 _journal_year 2020 _chemical_formula_sum 'C42 H35 Au N P S' _chemical_formula_weight 813.70 _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 direct _atom_sites_solution_secondary difmap _audit_block_doi 10.5517/ccdc.csd.cc22cdrm _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2019-05-21 deposited with the CCDC. 2020-04-30 downloaded from the CCDC. ; _cell_angle_alpha 74.285(2) _cell_angle_beta 63.823(2) _cell_angle_gamma 83.926(2) _cell_formula_units_Z 2 _cell_length_a 11.8146(5) _cell_length_b 12.7494(6) _cell_length_c 12.7733(6) _cell_measurement_reflns_used 9825 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 32.4026 _cell_measurement_theta_min 3.1799 _cell_volume 1661.94(14) _computing_cell_refinement 'SAINT V8.37A (Bruker, 2016)' _computing_data_collection 'Apex3 v2016.9-0 (Bruker, 2016)' _computing_data_reduction 'SAINT V8.37A (Bruker, 2016)' _computing_structure_refinement ; SHELXL-2018/1 (Sheldrick, 2015, 2018), SHELXLE Rev882 (H\"ubschle et al., 2011) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Bruker AXS D8 Quest CMOS diffractometer' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator 'Triumph curved graphite crystal' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_unetI/netI 0.0410 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 51512 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.221 _diffrn_reflns_theta_min 3.300 _diffrn_source 'sealed tube X-ray source' _exptl_absorpt_coefficient_mu 4.569 _exptl_absorpt_correction_T_max 0.2694 _exptl_absorpt_correction_T_min 0.1998 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.626 _exptl_crystal_description plate _exptl_crystal_F_000 808 _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.110 _refine_diff_density_max 2.511 _refine_diff_density_min -1.165 _refine_diff_density_rms 0.120 _refine_ls_extinction_coef 0.00179(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/1 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 418 _refine_ls_number_reflns 12572 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0402 _refine_ls_R_factor_gt 0.0262 _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^)+(0.0178P)^2^+0.8482P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.0496 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10593 _reflns_number_total 12572 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cp01539c2.cif _cod_data_source_block JJM_1_122_0m _cod_depositor_comments 'Adding full bibliography for 7240475--7240477.cif.' _cod_original_cell_volume 1661.94(13) _cod_database_code 7240475 _shelx_shelxl_version_number 2018/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.323 _shelx_estimated_absorpt_t_max 0.633 _shelx_res_file ; TITL JJM_1_122_0m in P1 New: P-1 JJM_1_122_0m.res created by SHELXL-2018/1 at 13:02:59 on 20-Feb-2018 CELL 0.71073 11.8146 12.7494 12.7733 74.285 63.823 83.926 ZERR 2 0.0005 0.0006 0.0006 0.002 0.002 0.002 LATT 1 SFAC C H Au N P S UNIT 84 70 2 2 2 2 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -123.150 SIZE 0.11 0.26 0.32 L.S. 5 FMAP 2 PLAN -20 ACTA BOND $H CONF WGHT 0.017800 0.848200 EXTI 0.001792 FVAR 0.36362 C1 1 0.072255 0.249772 0.592457 11.00000 0.02478 0.01777 = 0.01989 -0.00646 -0.01423 0.00532 C2 1 0.026876 0.253705 0.496405 11.00000 0.02015 0.01750 = 0.01581 -0.00214 -0.00916 0.00052 C3 1 -0.047291 0.330502 0.456473 11.00000 0.02226 0.01709 = 0.02022 -0.00409 -0.01033 0.00282 AFIX 43 H3 2 -0.077805 0.390711 0.491336 11.00000 -1.20000 AFIX 0 C4 1 -0.077709 0.320055 0.364910 11.00000 0.01780 0.01849 = 0.01899 -0.00111 -0.00939 0.00024 C5 1 -0.032910 0.228259 0.318160 11.00000 0.02164 0.02454 = 0.01792 -0.00267 -0.01082 -0.00352 AFIX 43 H5 2 -0.054095 0.218951 0.257576 11.00000 -1.20000 AFIX 0 C6 1 0.041190 0.150627 0.357227 11.00000 0.02200 0.01879 = 0.02104 -0.00682 -0.00983 0.00045 AFIX 43 H6 2 0.069957 0.089216 0.324207 11.00000 -1.20000 AFIX 0 C7 1 0.072355 0.164578 0.445461 11.00000 0.01871 0.01595 = 0.01683 -0.00226 -0.00794 0.00051 C8 1 0.152569 0.100176 0.499009 11.00000 0.01850 0.01597 = 0.01761 -0.00264 -0.00828 0.00047 C9 1 0.220630 0.006754 0.476275 11.00000 0.02318 0.01856 = 0.02356 -0.00784 -0.01155 0.00265 AFIX 43 H9 2 0.218112 -0.026418 0.419088 11.00000 -1.20000 AFIX 0 C10 1 0.292420 -0.037158 0.538845 11.00000 0.02254 0.01818 = 0.02388 -0.00511 -0.01018 0.00454 AFIX 43 H10 2 0.338961 -0.101365 0.524655 11.00000 -1.20000 AFIX 0 C11 1 0.297186 0.011677 0.622280 11.00000 0.01904 0.01796 = 0.01975 -0.00157 -0.00963 0.00237 C12 1 0.227612 0.106071 0.645725 11.00000 0.02287 0.01987 = 0.01953 -0.00447 -0.01168 0.00258 AFIX 43 H12 2 0.230101 0.139309 0.702876 11.00000 -1.20000 AFIX 0 C13 1 0.155592 0.149375 0.583824 11.00000 0.02053 0.01661 = 0.01668 -0.00374 -0.00904 0.00197 C14 1 -0.039378 0.234461 0.719641 11.00000 0.02876 0.02827 = 0.02086 -0.01053 -0.01219 0.01073 AFIX 23 H14A 2 -0.005130 0.231760 0.778437 11.00000 -1.20000 H14B 2 -0.093745 0.299126 0.719710 11.00000 -1.20000 AFIX 0 C15 1 -0.120297 0.133513 0.761934 11.00000 0.02950 0.03347 = 0.02449 -0.00480 -0.00846 0.00390 AFIX 137 H15A 2 -0.154846 0.134966 0.704499 11.00000 -1.50000 H15B 2 -0.189616 0.131693 0.841460 11.00000 -1.50000 H15C 2 -0.068828 0.068512 0.767227 11.00000 -1.50000 AFIX 0 C16 1 0.145250 0.354110 0.567325 11.00000 0.03673 0.01985 = 0.03189 -0.00830 -0.02300 0.00331 AFIX 23 H16A 2 0.086767 0.416128 0.571577 11.00000 -1.20000 H16B 2 0.172338 0.345830 0.632216 11.00000 -1.20000 AFIX 0 C17 1 0.260657 0.382380 0.446731 11.00000 0.04726 0.03233 = 0.03239 0.00143 -0.02505 -0.01370 AFIX 137 H17A 2 0.236200 0.387179 0.381589 11.00000 -1.50000 H17B 2 0.323826 0.325615 0.444766 11.00000 -1.50000 H17C 2 0.296328 0.452568 0.436113 11.00000 -1.50000 AFIX 0 C18 1 0.377540 -0.033040 0.684356 11.00000 0.01961 0.01900 = 0.02219 -0.00098 -0.00968 0.00223 C19 1 0.488866 -0.043914 0.788173 11.00000 0.02577 0.02571 = 0.02628 -0.00217 -0.01430 0.00373 C20 1 0.541934 -0.009753 0.851339 11.00000 0.04506 0.03447 = 0.04837 -0.01074 -0.03349 0.00712 AFIX 43 H20 2 0.520852 0.058533 0.871214 11.00000 -1.20000 AFIX 0 C21 1 0.626315 -0.077663 0.884632 11.00000 0.03846 0.04568 = 0.04207 -0.00180 -0.02855 0.00085 AFIX 43 H21 2 0.663486 -0.055361 0.927787 11.00000 -1.20000 AFIX 0 C22 1 0.657528 -0.177054 0.856425 11.00000 0.02320 0.04078 = 0.03069 0.00409 -0.01502 0.00396 AFIX 43 H22 2 0.714795 -0.222265 0.881605 11.00000 -1.20000 AFIX 0 C23 1 0.607403 -0.212130 0.792507 11.00000 0.02482 0.02857 = 0.02843 0.00068 -0.01005 0.00805 AFIX 43 H23 2 0.630082 -0.280140 0.772174 11.00000 -1.20000 AFIX 0 C24 1 0.521835 -0.144010 0.758554 11.00000 0.02023 0.02560 = 0.02226 0.00078 -0.00969 0.00265 C25 1 -0.396830 0.623488 0.251850 11.00000 0.01857 0.02017 = 0.01985 -0.00363 -0.00768 0.00043 C26 1 -0.435380 0.621539 0.372396 11.00000 0.02403 0.03322 = 0.02052 -0.00590 -0.00802 -0.00068 AFIX 43 H26 2 -0.383995 0.587916 0.411752 11.00000 -1.20000 AFIX 0 C27 1 -0.547770 0.668126 0.435178 11.00000 0.03078 0.03923 = 0.02520 -0.01370 0.00051 -0.00269 AFIX 43 H27 2 -0.572879 0.667355 0.517025 11.00000 -1.20000 AFIX 0 C28 1 -0.623799 0.715991 0.378449 11.00000 0.01956 0.03338 = 0.04312 -0.01467 -0.00286 0.00095 AFIX 43 H28 2 -0.700667 0.748789 0.421034 11.00000 -1.20000 AFIX 0 C29 1 -0.587072 0.715811 0.258823 11.00000 0.02168 0.03076 = 0.04548 -0.01147 -0.01860 0.00621 AFIX 43 H29 2 -0.640076 0.747181 0.220538 11.00000 -1.20000 AFIX 0 C30 1 -0.474558 0.670529 0.195625 11.00000 0.02426 0.02986 = 0.02906 -0.00976 -0.01102 0.00538 AFIX 43 H30 2 -0.449806 0.671277 0.113844 11.00000 -1.20000 AFIX 0 C31 1 -0.139035 0.688496 0.088525 11.00000 0.02200 0.02238 = 0.01560 -0.00467 -0.01128 0.00216 C32 1 -0.009053 0.670862 0.033475 11.00000 0.02420 0.02948 = 0.02448 -0.00842 -0.01172 0.00295 AFIX 43 H32 2 0.021920 0.598769 0.044323 11.00000 -1.20000 AFIX 0 C33 1 0.074493 0.757515 -0.036499 11.00000 0.02501 0.04410 = 0.02607 -0.01206 -0.00840 -0.00532 AFIX 43 H33 2 0.162459 0.744901 -0.073957 11.00000 -1.20000 AFIX 0 C34 1 0.029633 0.862818 -0.051876 11.00000 0.04310 0.03315 = 0.02485 -0.00214 -0.01455 -0.01665 AFIX 43 H34 2 0.086743 0.922311 -0.101386 11.00000 -1.20000 AFIX 0 C35 1 -0.098432 0.881462 0.004874 11.00000 0.05052 0.01971 = 0.03306 -0.00488 -0.02377 -0.00147 AFIX 43 H35 2 -0.128588 0.953921 -0.004091 11.00000 -1.20000 AFIX 0 C36 1 -0.182549 0.795047 0.074510 11.00000 0.02768 0.02267 = 0.02584 -0.00655 -0.01505 0.00213 AFIX 43 H36 2 -0.270253 0.808355 0.112907 11.00000 -1.20000 AFIX 0 C37 1 -0.260808 0.525955 0.053560 11.00000 0.02188 0.01813 = 0.01875 -0.00452 -0.01074 0.00342 C38 1 -0.188042 0.569295 -0.068062 11.00000 0.02058 0.02478 = 0.02086 -0.00438 -0.01033 -0.00057 AFIX 43 H38 2 -0.127136 0.624728 -0.092935 11.00000 -1.20000 AFIX 0 C39 1 -0.203150 0.532541 -0.154261 11.00000 0.02616 0.03712 = 0.01880 -0.00635 -0.00988 -0.00217 AFIX 43 H39 2 -0.152065 0.562330 -0.237496 11.00000 -1.20000 AFIX 0 C40 1 -0.291742 0.453321 -0.119203 11.00000 0.03621 0.03836 = 0.02995 -0.01436 -0.01607 -0.00367 AFIX 43 H40 2 -0.303194 0.429277 -0.178132 11.00000 -1.20000 AFIX 0 C41 1 -0.364448 0.408440 0.002131 11.00000 0.04519 0.04004 = 0.03377 -0.00819 -0.01146 -0.02139 AFIX 43 H41 2 -0.425104 0.352991 0.026284 11.00000 -1.20000 AFIX 0 C42 1 -0.349125 0.444121 0.088791 11.00000 0.03992 0.03231 = 0.02219 -0.00260 -0.00706 -0.01363 AFIX 43 H42 2 -0.398817 0.412744 0.171960 11.00000 -1.20000 AFIX 0 AU1 3 -0.164859 0.437672 0.281724 11.00000 0.02018 0.02005 = 0.01714 -0.00127 -0.01039 0.00217 N1 4 0.405830 0.017792 0.745824 11.00000 0.03013 0.02807 = 0.03004 -0.00785 -0.01944 0.01060 P1 5 -0.243764 0.569825 0.170655 11.00000 0.01815 0.01909 = 0.01548 -0.00266 -0.00840 0.00302 S1 6 0.446855 -0.161627 0.674889 11.00000 0.03272 0.02215 = 0.03325 -0.00657 -0.02000 0.00939 HKLF 4 REM JJM_1_122_0m in P1 New: P-1 REM R1 = 0.0262 for 10593 Fo > 4sig(Fo) and 0.0402 for all 12572 data REM 418 parameters refined using 0 restraints END WGHT 0.0178 0.8482 REM Highest difference peak 2.511, deepest hole -1.165, 1-sigma level 0.120 Q1 1 -0.5023 0.6891 0.1507 11.00000 0.05 2.51 Q2 1 -0.2248 0.9594 0.1052 11.00000 0.05 0.73 Q3 1 -0.0628 0.2848 0.3300 11.00000 0.05 0.68 Q4 1 -0.4238 0.5536 0.2642 11.00000 0.05 0.66 Q5 1 -0.1201 0.2860 0.7633 11.00000 0.05 0.65 Q6 1 -0.5483 0.6606 0.2378 11.00000 0.05 0.59 Q7 1 -0.3441 0.4170 0.0492 11.00000 0.05 0.59 Q8 1 -0.5000 0.6434 0.2197 11.00000 0.05 0.58 Q9 1 -0.1574 0.7393 0.0695 11.00000 0.05 0.57 Q10 1 -0.5622 0.7563 0.2517 11.00000 0.05 0.56 Q11 1 0.0547 0.1558 0.4011 11.00000 0.05 0.56 Q12 1 -0.1970 0.5559 -0.1106 11.00000 0.05 0.55 Q13 1 0.2817 -0.0016 0.4843 11.00000 0.05 0.53 Q14 1 -0.1593 0.4194 0.2545 11.00000 0.05 0.53 Q15 1 -0.4840 0.7110 0.2063 11.00000 0.05 0.52 Q16 1 -0.2580 0.5506 0.0927 11.00000 0.05 0.52 Q17 1 0.4406 -0.0089 0.6687 11.00000 0.05 0.51 Q18 1 0.3113 -0.0019 0.5669 11.00000 0.05 0.50 Q19 1 -0.2806 0.5703 0.0512 11.00000 0.05 0.50 Q20 1 -0.4795 0.6478 0.4344 11.00000 0.05 0.50 ; _shelx_res_checksum 13885 _shelx_hkl_file ; -2 0 0 84.1068 9.71919 1 -2 0 0 81.2290 2.96494 2 -2 0 0 74.7472 3.63704 4 -2 0 0 78.3449 3.83442 5 2 0 0 88.2567 9.45943 1 2 0 0 75.7018 4.00955 3 2 0 0 77.2679 3.56116 5 -3 0 0 2144.42 53.2100 5 -3 0 0 2145.99 53.3634 4 -3 0 0 2207.25 67.2141 1 -3 0 0 2026.25 52.2014 2 -3 0 0 1776.41 54.0908 3 3 0 0 2098.19 53.3413 4 3 0 0 2125.59 53.3068 3 3 0 0 2185.45 66.9270 1 3 0 0 1685.85 53.7647 5 -4 0 0 482.102 13.4164 2 -4 0 0 478.788 28.8542 1 -4 0 0 480.410 14.7976 4 -4 0 0 477.640 15.0457 3 4 0 0 478.620 14.9298 3 4 0 0 484.128 14.8118 4 4 0 0 484.187 28.3464 1 4 0 0 482.912 14.7896 5 -5 0 0 791.195 22.6088 4 -5 0 0 762.870 20.6903 2 -5 0 0 750.920 22.7104 3 -5 0 0 786.602 41.0840 1 5 0 0 774.178 22.6107 3 5 0 0 740.281 22.3970 4 5 0 0 766.264 22.3614 5 5 0 0 701.638 39.0775 1 -6 0 0 770.128 23.7032 4 -6 0 0 777.343 24.0067 3 -6 0 0 780.025 21.5223 2 -6 0 0 844.011 46.1588 1 6 0 0 761.053 23.6665 4 6 0 0 816.941 23.6854 5 6 0 0 794.907 23.8649 3 6 0 0 746.271 43.9003 1 -7 0 0 334.225 13.8318 3 -7 0 0 341.382 13.2199 4 -7 0 0 332.234 10.6310 2 -7 0 0 361.654 36.9831 1 7 0 0 334.851 13.7059 5 7 0 0 312.493 13.0617 4 7 0 0 370.070 35.8456 1 7 0 0 299.048 14.7183 3 -8 0 0 138.687 27.2978 1 -8 0 0 136.886 6.71712 2 -8 0 0 143.039 10.8666 4 -8 0 0 140.920 10.5556 3 8 0 0 139.083 10.5078 4 8 0 0 133.647 25.9542 1 8 0 0 134.589 9.92895 5 8 0 0 153.644 10.4235 3 -9 0 0 930.591 25.9564 2 -9 0 0 898.787 63.9425 1 -9 0 0 913.029 30.3701 4 -9 0 0 982.081 30.6514 3 9 0 0 898.581 30.1937 4 9 0 0 995.598 30.2147 3 9 0 0 931.952 29.5075 5 9 0 0 954.343 62.6607 1 -10 0 0 492.937 59.1927 1 -10 0 0 517.560 20.3489 3 -10 0 0 486.234 15.0354 2 -10 0 0 495.185 15.0132 2 -10 0 0 485.722 21.1026 4 10 0 0 456.785 20.1438 3 10 0 0 485.287 20.5380 4 10 0 0 484.698 20.1018 5 10 0 0 477.064 54.8586 1 -11 0 0 59.3320 34.6518 1 -11 0 0 52.6638 9.33959 3 -11 0 0 51.2394 12.9995 4 -11 0 0 54.4677 5.69707 2 -11 0 0 72.7733 6.89814 2 11 0 0 59.8200 10.0797 3 11 0 0 43.2071 33.0594 1 11 0 0 64.2171 9.55380 5 11 0 0 59.9662 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506.867 20.5200 5 10 -1 0 522.386 53.8227 1 -10 1 0 477.490 55.1874 1 -10 1 0 521.690 13.9361 2 -10 1 0 500.687 13.9041 2 -10 1 0 521.205 21.7137 4 -10 1 0 527.398 21.3825 3 9 -1 0 690.467 24.3987 3 9 -1 0 652.948 52.1980 1 9 -1 0 687.419 24.5041 4 9 -1 0 679.073 23.7034 5 -9 1 0 696.389 23.6703 4 -9 1 0 694.236 24.6263 3 -9 1 0 703.665 18.8191 2 -9 1 0 706.487 56.1221 1 -9 1 0 701.807 18.7244 2 8 -1 0 -4.7147 5.40626 4 8 -1 0 0.48301 5.60036 3 8 -1 0 -3.2870 5.31638 5 8 -1 0 13.9464 17.3034 1 -8 1 0 -10.788 18.5617 1 -8 1 0 -7.8094 5.58570 3 -8 1 0 2.18850 5.91969 4 -8 1 0 1.33573 2.10413 2 7 -1 0 1034.12 55.7061 1 7 -1 0 1085.94 31.1113 5 7 -1 0 1012.86 31.1461 4 7 -1 0 1064.42 30.9700 3 -7 1 0 1035.35 31.4437 3 -7 1 0 1050.59 27.4588 2 -7 1 0 1056.24 31.2475 4 -7 1 0 995.030 54.8497 1 6 -1 0 788.517 43.8718 1 6 -1 0 761.941 23.6015 3 6 -1 0 737.269 23.2319 5 6 -1 0 734.539 23.3534 4 -6 1 0 768.109 20.2411 2 -6 1 0 774.958 23.5060 4 -6 1 0 766.136 23.3731 3 -6 1 0 765.532 43.7819 1 5 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372.019 21.9949 5 11 -8 2 -7.0212 9.45925 5 11 -8 2 -3.1588 8.41551 4 12 -8 2 482.980 26.0590 5 12 -8 2 469.379 23.9539 4 13 -8 2 120.218 15.1794 5 13 -8 2 105.106 12.8052 4 14 -8 2 17.1706 14.6898 5 14 -8 2 -3.4367 10.8319 4 15 -8 2 125.652 15.8727 4 15 -8 2 134.065 19.2859 5 13 7 -2 93.7703 16.2194 4 -13 -7 2 70.2574 14.0069 2 12 7 -2 153.585 16.8199 4 -12 -7 2 113.209 11.6003 3 -12 -7 2 144.654 14.0677 2 11 7 -2 23.3575 12.3589 4 -11 -7 2 13.7437 8.13895 3 10 7 -2 115.680 13.8942 4 10 7 -2 127.546 13.2627 3 -10 -7 2 135.037 12.9473 3 9 7 -2 184.758 12.5593 3 9 7 -2 172.423 16.8929 4 -9 -7 2 186.668 16.8494 2 -9 -7 2 183.651 12.6016 3 -9 -7 2 103.188 41.1590 1 8 7 -2 122.366 9.87476 3 8 7 -2 142.072 12.0407 4 8 7 -2 148.838 37.4017 1 -8 -7 2 131.236 37.6333 1 -8 -7 2 112.452 12.3044 2 -8 -7 2 110.873 10.5572 3 7 7 -2 77.7325 8.32110 3 7 7 -2 68.8868 28.0158 1 7 7 -2 86.4942 10.2455 4 -7 -7 2 79.3881 10.3330 2 -7 -7 2 63.0558 28.2073 1 -7 -7 2 79.6511 7.06283 3 -7 -7 2 90.4296 9.48156 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1 8 -7 2 101.749 3.13287 2 8 -7 2 86.3506 9.97523 3 8 -7 2 105.479 10.0927 4 8 -7 2 98.0232 3.02574 2 -9 7 -2 692.854 25.5273 3 9 -7 2 710.682 27.1298 5 9 -7 2 654.712 26.9799 3 9 -7 2 702.296 47.6351 1 9 -7 2 673.873 24.0938 4 -10 7 -2 397.249 20.8209 3 10 -7 2 417.606 18.4676 4 10 -7 2 349.684 20.7030 5 10 -7 2 393.144 45.7150 1 -11 7 -2 145.234 14.2698 3 11 -7 2 171.314 15.8418 4 11 -7 2 163.384 17.3480 5 12 -7 2 462.252 24.6414 5 13 -7 2 141.564 16.1867 5 13 -7 2 161.749 16.8631 4 14 -7 2 27.4134 11.3006 4 14 -7 2 17.9953 12.9801 5 15 -7 2 101.595 14.7862 4 15 -7 2 111.197 18.2641 5 14 6 -2 -4.0620 16.1372 4 13 6 -2 137.306 17.5101 4 -13 -6 2 88.7957 14.0315 2 -13 -6 2 91.2543 21.4543 3 12 6 -2 164.169 16.8142 4 -12 -6 2 184.862 16.3071 3 11 6 -2 61.2779 13.0785 4 -11 -6 2 54.5283 9.28417 3 10 6 -2 259.066 15.6829 3 10 6 -2 265.603 19.5944 4 -10 -6 2 298.698 15.6137 3 -10 -6 2 271.195 54.3887 1 -10 -6 2 237.292 18.4472 2 9 6 -2 317.968 48.8825 1 9 6 -2 381.507 16.1667 3 9 6 -2 335.073 23.3085 4 -9 -6 2 367.338 19.9676 2 -9 -6 2 364.500 16.6252 3 -9 -6 2 315.209 51.5618 1 8 6 -2 7.92483 27.1807 1 8 6 -2 6.33325 8.34734 4 8 6 -2 2.93516 5.57382 3 -8 -6 2 -0.3276 10.1681 4 -8 -6 2 4.10886 5.49798 3 -8 -6 2 30.4653 30.2499 1 -8 -6 2 -3.0675 8.00570 2 7 6 -2 387.720 15.8616 3 7 6 -2 365.031 48.5653 1 7 6 -2 383.180 17.8007 4 -7 -6 2 348.297 18.0562 4 -7 -6 2 382.074 48.5885 1 -7 -6 2 386.410 17.8976 2 -7 -6 2 383.020 15.0652 3 6 6 -2 130.926 8.27360 3 6 6 -2 135.568 11.6432 4 6 6 -2 153.196 28.5699 1 -6 -6 2 142.554 12.1960 2 -6 -6 2 120.710 9.63342 4 -6 -6 2 105.784 26.2628 1 -6 -6 2 122.444 6.72366 5 -6 -6 2 127.297 8.86492 3 5 6 -2 16.5214 3.93745 3 5 6 -2 2.82531 17.4439 1 5 6 -2 5.67543 4.66324 4 -5 -6 2 9.50603 2.77306 5 -5 -6 2 12.3939 4.25547 3 -5 -6 2 7.73895 6.27906 2 -5 -6 2 4.29517 16.8043 1 -5 -6 2 9.83817 6.10609 4 4 6 -2 519.520 36.7187 1 4 6 -2 477.110 14.8582 3 4 6 -2 457.281 17.3985 4 -4 -6 2 486.561 17.6849 2 -4 -6 2 465.359 15.0845 3 -4 -6 2 489.454 17.3133 4 -4 -6 2 467.233 13.7082 5 -4 -6 2 469.560 36.8576 1 3 6 -2 539.571 18.4098 4 3 6 -2 594.723 35.4116 1 3 6 -2 565.140 16.4696 3 -3 -6 2 540.720 18.3538 4 -3 -6 2 543.815 19.1900 2 -3 -6 2 548.854 16.3715 3 -3 -6 2 568.751 15.4204 5 -3 -6 2 469.306 34.6265 1 2 6 -2 146.240 18.6106 1 2 6 -2 140.144 8.51742 4 -2 -6 2 145.417 10.1166 2 -2 -6 2 144.896 6.65065 3 -2 -6 2 128.920 8.20156 4 -2 -6 2 156.421 19.1541 1 1 6 -2 2091.79 54.8986 4 1 6 -2 2065.44 65.1175 1 -1 -6 2 1978.24 56.8621 2 -1 -6 2 2026.63 53.7238 3 -1 -6 2 2113.01 54.8884 4 0 6 -2 1387.56 42.7448 1 0 6 -2 1402.95 42.2312 1 0 6 -2 1385.97 37.8449 4 0 -6 2 1367.20 37.1965 3 0 -6 2 1341.56 39.5319 2 0 -6 2 1453.87 37.9951 4 1 -6 2 5.67388 4.49820 2 1 -6 2 5.69569 3.24957 4 2 -6 2 656.357 20.7042 2 2 -6 2 655.398 19.9073 3 2 -6 2 672.059 19.5941 4 3 -6 2 1562.19 43.5321 3 3 -6 2 1575.32 43.3383 2 3 -6 2 1630.35 42.7862 4 4 -6 2 61.0330 7.74996 1 4 -6 2 58.0902 5.95897 2 4 -6 2 68.4560 7.95078 1 4 -6 2 64.6337 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123.483 8.47600 2 3 -6 3 120.900 7.75164 3 3 -6 3 130.622 7.02547 4 4 -6 3 1032.52 29.1516 1 4 -6 3 1031.37 29.3899 2 4 -6 3 1006.78 28.7853 4 4 -6 3 1037.29 30.9211 5 4 -6 3 1042.37 28.8970 4 4 -6 3 1050.46 30.0175 3 -5 6 -3 1007.26 35.4728 1 5 -6 3 991.354 29.7992 3 5 -6 3 990.236 27.9286 2 5 -6 3 987.513 28.0256 4 5 -6 3 946.456 30.3540 5 5 -6 3 1011.65 33.4424 1 -6 6 -3 90.6211 12.9235 1 6 -6 3 86.8567 8.59925 5 6 -6 3 89.4988 5.93873 2 6 -6 3 87.4202 7.01353 4 6 -6 3 91.5593 8.23328 3 6 -6 3 95.3547 12.2483 1 -7 6 -3 1593.79 60.2749 1 7 -6 3 1604.70 57.9766 1 7 -6 3 1581.70 45.5849 3 7 -6 3 1566.22 41.1899 2 7 -6 3 1559.59 46.3062 5 7 -6 3 1504.91 42.1947 2 7 -6 3 1586.35 43.5123 4 -8 6 -3 1015.67 50.6492 1 8 -6 3 1041.26 33.0423 3 8 -6 3 996.079 26.3744 2 8 -6 3 1011.02 26.3917 2 8 -6 3 1049.63 30.9703 4 8 -6 3 1075.12 49.1995 1 8 -6 3 1007.78 33.6656 5 -9 6 -3 4.06221 17.0240 1 9 -6 3 15.4956 17.2059 1 9 -6 3 2.67733 7.71088 3 9 -6 3 5.85551 5.84756 4 9 -6 3 4.24365 7.97311 5 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557.894 46.8350 1 0 6 -9 640.417 27.0217 2 0 6 -9 592.314 20.8308 4 0 -6 9 624.961 22.3981 4 0 -6 9 622.792 22.7093 3 -1 6 -9 11.1186 5.07327 4 -1 6 -9 15.8625 9.57336 2 -1 6 -9 14.2036 26.0849 1 -1 6 -9 27.9624 17.8389 1 1 -6 9 9.65943 7.08433 3 1 -6 9 3.28736 6.10341 4 -2 6 -9 541.653 24.0538 2 -2 6 -9 499.409 36.7689 1 -2 6 -9 525.473 17.1849 4 -2 6 -9 452.446 40.7300 1 2 -6 9 500.783 21.6839 2 2 -6 9 534.621 15.3876 5 2 -6 9 506.194 20.3384 3 2 -6 9 534.221 18.4773 4 -3 6 -9 951.379 33.0630 2 -3 6 -9 949.318 45.9996 1 3 -6 9 937.526 27.6191 4 3 -6 9 962.323 33.0509 2 3 -6 9 929.511 30.5444 3 3 -6 9 940.690 27.0051 5 -4 6 -9 49.7713 15.1007 1 -4 6 -9 74.1478 9.91973 2 4 -6 9 67.6452 7.74340 3 4 -6 9 72.1675 10.0101 2 4 -6 9 51.7150 16.3884 1 4 -6 9 68.8006 6.96141 4 4 -6 9 62.9935 6.50952 5 -5 6 -9 596.538 23.3265 2 -5 6 -9 556.240 34.7187 1 5 -6 9 566.389 16.8500 4 5 -6 9 541.777 21.8682 3 5 -6 9 546.132 35.8695 1 5 -6 9 587.058 22.4412 2 5 -6 9 563.968 19.9986 5 -6 6 -9 492.571 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100.998 14.7784 3 5 -4 -11 147.526 14.4059 4 -5 4 11 122.582 14.9310 3 4 -4 -11 345.007 20.1211 2 4 -4 -11 276.814 64.4044 1 -4 4 11 339.066 20.9087 3 3 -4 -11 129.232 12.2063 2 3 -4 -11 109.770 39.5662 1 3 -4 -11 65.4960 38.1473 1 3 -4 -11 136.435 14.2963 4 -3 4 11 114.789 12.8214 3 2 -4 -11 7.13951 8.29909 2 2 -4 -11 15.0437 8.09274 4 2 -4 -11 12.4789 6.95102 5 2 -4 -11 37.7211 31.3401 1 -2 4 11 20.3134 10.4578 2 -2 4 11 13.5690 8.03210 4 -2 4 11 6.00056 8.77133 3 1 -4 -11 349.305 51.1798 1 1 -4 -11 395.035 17.5987 4 1 -4 -11 369.969 17.6085 3 1 -4 -11 401.249 19.1322 2 1 -4 -11 381.324 16.0681 5 -1 4 11 410.377 50.8060 1 -1 4 11 361.979 17.4273 4 -1 4 11 380.110 18.8068 3 -1 4 11 369.680 20.0925 2 0 -4 -11 56.8963 9.27483 3 0 -4 -11 68.7476 7.40837 5 0 -4 -11 79.7576 8.67214 4 0 -4 -11 61.9249 9.58470 2 0 -4 -11 100.441 29.5168 1 0 4 11 79.1873 9.33748 2 0 4 11 31.9963 35.6507 1 0 4 11 74.3720 9.22397 3 -1 -4 -11 53.2253 23.8945 1 -1 -4 -11 72.2142 8.48907 2 -1 -4 -11 86.3760 8.06563 4 -1 -4 -11 72.0688 8.76191 3 -1 -4 -11 86.3313 9.21315 5 1 4 11 63.7086 8.78930 3 1 4 11 83.1903 24.3469 1 1 4 11 81.2447 10.2973 2 -2 -4 -11 740.695 26.7505 2 -2 -4 -11 721.733 25.2205 3 -2 -4 -11 744.599 52.8771 1 -2 -4 -11 773.502 23.7945 4 -2 -4 -11 762.321 24.1218 5 2 4 11 743.557 51.2819 1 2 4 11 731.986 25.2099 3 2 4 11 763.919 27.0411 2 -3 -4 -11 342.916 15.4707 2 -3 -4 -11 325.743 14.9122 5 -3 -4 -11 338.864 14.9595 3 -3 -4 -11 324.815 13.2704 4 -3 -4 -11 312.495 39.5139 1 3 4 11 310.227 38.7596 1 3 4 11 349.470 15.4932 2 3 4 11 326.226 15.3460 3 -4 -4 -11 66.4004 22.5642 1 -4 -4 -11 89.7466 9.92699 2 -4 -4 -11 77.9264 7.99327 3 -4 -4 -11 83.2000 7.33630 4 -4 -4 -11 99.6865 10.5806 5 4 4 11 90.2447 22.1554 1 4 4 11 79.1430 9.52900 2 4 4 11 77.1870 7.88879 3 -5 -4 -11 1445.90 41.6271 3 -5 -4 -11 1439.49 38.5853 4 -5 -4 -11 1445.44 39.0841 4 -5 -4 -11 1464.28 41.9552 5 -5 -4 -11 1415.93 43.4757 2 -5 -4 -11 1413.04 69.5823 1 5 4 11 1474.31 43.4618 2 5 4 11 1487.73 70.7483 1 5 4 11 1445.79 41.7413 3 -6 -4 -11 382.249 18.1234 2 -6 -4 -11 381.392 12.4621 4 -6 -4 -11 364.052 40.6915 1 -6 -4 -11 388.072 16.7303 5 -6 -4 -11 393.652 12.0857 4 6 4 11 373.539 40.4090 1 6 4 11 375.392 15.6483 3 6 4 11 374.067 17.5415 2 -7 -4 -11 0.84659 7.02600 2 -7 -4 -11 2.94395 6.89878 5 -7 -4 -11 -2.0654 19.7632 1 -7 -4 -11 5.80900 3.00630 4 -7 -4 -11 8.77259 2.86585 4 7 4 11 -12.139 18.2349 1 7 4 11 2.30562 5.57034 3 7 4 11 -4.3769 6.65065 2 -8 -4 -11 394.450 12.2277 4 -8 -4 -11 407.582 18.1638 5 -8 -4 -11 358.237 44.1990 1 -8 -4 -11 389.599 18.1980 2 -8 -4 -11 397.381 12.1937 4 8 4 11 397.082 17.6670 5 8 4 11 374.437 42.5460 1 8 4 11 384.472 17.7932 2 8 4 11 396.169 15.9368 3 -9 -4 -11 264.365 15.0370 2 -9 -4 -11 263.502 42.5207 1 -9 -4 -11 273.094 16.1101 5 -9 -4 -11 266.994 9.63734 4 9 4 11 258.247 14.6858 2 9 4 11 239.959 34.3413 1 9 4 11 250.239 15.3164 5 9 4 11 237.223 12.9826 3 -10 -4 -11 49.3449 4.90362 4 -10 -4 -11 37.4554 27.1138 1 -10 -4 -11 27.2165 11.3118 5 -10 -4 -11 52.7952 8.77316 2 10 4 11 16.3751 26.3775 1 10 4 11 40.0877 7.22054 3 10 4 11 50.2135 8.32863 2 10 4 11 58.9756 9.83203 5 -11 -4 -11 228.080 39.6922 1 -11 -4 -11 255.248 16.3346 2 -11 -4 -11 270.947 11.8071 4 11 4 11 305.713 17.7817 5 11 4 11 261.493 14.9308 2 11 4 11 270.064 14.7413 3 11 4 11 290.192 41.6598 1 11 4 11 281.129 14.6678 3 -12 -4 -11 237.199 15.7414 2 -12 -4 -11 241.340 12.2861 4 12 4 11 250.222 17.6101 5 12 4 11 251.328 15.9685 3 12 4 11 225.917 14.5551 2 12 4 11 245.947 14.9680 3 -13 -4 -11 16.3660 7.05049 4 -13 -4 -11 16.0250 8.44001 2 13 4 11 10.9204 8.99823 3 13 4 11 1.15839 8.05632 3 13 4 11 15.6038 10.8407 5 13 4 11 18.1210 5.75647 4 13 4 11 5.08217 8.76499 2 -14 -4 -11 179.691 14.4426 2 14 4 11 122.866 15.2112 3 14 4 11 136.968 15.9178 5 14 4 11 166.353 12.2091 4 14 4 11 164.185 15.5501 3 -15 -4 -11 183.003 14.9392 2 15 4 11 171.855 13.8625 4 15 4 11 197.054 21.2624 5 15 4 11 187.131 16.6158 3 16 4 11 14.1512 8.87389 4 16 4 11 16.6936 11.1811 3 16 4 11 11.7749 13.9946 5 17 4 11 156.908 19.4893 5 17 4 11 148.081 14.8290 3 8 -5 -11 102.735 13.9573 2 8 -5 -11 75.6466 15.6285 4 -8 5 11 95.3326 16.8469 3 7 -5 -11 119.743 16.0477 4 7 -5 -11 170.219 17.3753 5 7 -5 -11 126.057 13.9288 2 -7 5 11 123.313 16.8707 3 6 -5 -11 -2.3656 9.35868 2 6 -5 -11 4.06036 11.3367 4 -6 5 11 11.8459 12.3842 3 5 -5 -11 185.213 18.9939 2 5 -5 -11 151.038 15.0813 4 -5 5 11 151.473 15.7435 3 4 -5 -11 143.479 14.7491 2 4 -5 -11 104.060 47.9063 1 4 -5 -11 129.427 13.8514 4 -4 5 11 111.915 13.5258 3 3 -5 -11 24.7882 36.6033 1 3 -5 -11 25.3924 35.8590 1 3 -5 -11 8.99556 8.98378 4 3 -5 -11 1.81180 7.84674 2 -3 5 11 -2.3498 9.34309 3 2 -5 -11 401.897 58.9410 1 2 -5 -11 415.444 19.4226 4 2 -5 -11 392.374 19.5801 2 -2 5 11 345.615 53.1708 1 -2 5 11 396.241 21.3831 2 -2 5 11 402.238 20.3185 3 -2 5 11 388.721 18.7772 4 1 -5 -11 297.704 20.2880 3 1 -5 -11 306.472 16.2164 4 1 -5 -11 279.130 41.9087 1 1 -5 -11 303.140 14.7404 5 1 -5 -11 303.726 17.4495 2 -1 5 11 332.287 42.7065 1 -1 5 11 292.373 17.4797 3 -1 5 11 311.879 18.6862 2 0 -5 -11 78.0043 9.64890 3 0 -5 -11 73.4991 8.69004 4 0 -5 -11 60.0934 9.59362 2 0 -5 -11 72.0976 7.93501 5 0 5 11 59.1989 10.2998 2 0 5 11 63.0539 9.49023 3 0 5 11 87.6865 27.0545 1 -1 -5 -11 374.141 16.1261 5 -1 -5 -11 376.975 16.5511 4 -1 -5 -11 400.247 47.2304 1 -1 -5 -11 392.283 16.1027 3 -1 -5 -11 388.863 18.3682 2 1 5 11 385.227 17.7207 3 1 5 11 415.235 43.2750 1 1 5 11 390.823 17.4906 2 -2 -5 -11 223.742 14.9908 2 -2 -5 -11 227.276 32.5475 1 -2 -5 -11 249.341 13.0123 5 -2 -5 -11 244.329 13.4851 3 -2 -5 -11 234.694 12.3137 4 2 5 11 236.658 15.3911 2 2 5 11 257.617 13.5345 3 2 5 11 198.847 30.9286 1 -3 -5 -11 126.368 9.25510 4 -3 -5 -11 99.6120 25.0596 1 -3 -5 -11 119.596 10.4626 5 -3 -5 -11 129.952 10.6973 3 -3 -5 -11 113.034 10.8696 2 3 5 11 133.484 26.1761 1 3 5 11 118.927 11.0359 2 3 5 11 119.755 10.8460 3 -4 -5 -11 279.944 15.9147 2 -4 -5 -11 301.997 12.2009 4 -4 -5 -11 286.347 13.6166 3 -4 -5 -11 279.759 40.0244 1 -4 -5 -11 267.821 13.8710 5 4 5 11 293.904 13.9016 3 4 5 11 293.657 15.7704 2 4 5 11 282.789 38.2203 1 -5 -5 -11 564.786 17.5596 4 -5 -5 -11 578.750 18.0912 4 -5 -5 -11 587.335 20.6997 5 -5 -5 -11 558.627 47.0802 1 -5 -5 -11 567.267 20.0981 3 -5 -5 -11 554.367 22.2585 2 5 5 11 571.486 20.0831 3 5 5 11 568.217 22.2255 2 5 5 11 574.850 47.1270 1 -6 -5 -11 61.4489 8.16676 5 -6 -5 -11 68.7936 6.61806 4 -6 -5 -11 76.9209 9.33039 2 -6 -5 -11 42.9038 21.4875 1 -6 -5 -11 64.6225 6.21590 4 6 5 11 38.4532 21.0355 1 6 5 11 69.1440 7.57828 3 6 5 11 73.6885 9.18659 2 -7 -5 -11 721.330 27.0330 2 -7 -5 -11 749.020 26.2471 5 -7 -5 -11 762.987 22.2384 4 -7 -5 -11 769.081 22.0014 4 -7 -5 -11 800.836 53.1464 1 7 5 11 758.159 24.5097 3 7 5 11 800.443 26.8687 2 7 5 11 776.876 54.8443 1 -8 -5 -11 589.518 17.6053 4 -8 -5 -11 546.257 49.7006 1 -8 -5 -11 562.029 22.4062 5 -8 -5 -11 589.806 23.0494 2 8 5 11 581.877 20.5328 3 8 5 11 555.922 50.8147 1 8 5 11 602.662 22.4707 2 -9 -5 -11 12.1609 7.98185 2 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5 11 365.221 16.8285 4 14 5 11 361.737 22.1285 5 14 5 11 349.034 18.0801 3 -15 -5 -11 39.0893 9.52231 2 15 5 11 18.7396 8.48845 4 15 5 11 30.1363 9.93555 3 15 5 11 26.9799 12.5463 5 16 5 11 39.0329 12.6853 3 16 5 11 9.58056 13.0038 5 16 5 11 25.1885 10.0317 4 17 5 11 133.287 18.6042 5 8 -6 -11 52.0259 16.5644 4 8 -6 -11 89.2444 14.0220 2 -8 6 11 70.6809 16.9288 3 7 -6 -11 99.5783 12.7837 2 7 -6 -11 75.6348 15.0321 4 -7 6 11 78.8050 15.7224 3 6 -6 -11 7.51865 12.4823 4 6 -6 -11 19.7362 10.5378 2 -6 6 11 24.7192 13.3186 3 5 -6 -11 492.072 24.3395 4 5 -6 -11 463.125 23.5459 2 -5 6 11 486.210 25.5135 3 4 -6 -11 190.302 49.3336 1 4 -6 -11 281.080 17.4153 2 4 -6 -11 239.055 19.1029 4 -4 6 11 271.408 19.2859 3 3 -6 -11 49.5109 10.0560 2 3 -6 -11 59.1495 10.7180 4 3 -6 -11 75.3134 39.9238 1 -3 6 11 43.3911 11.0078 3 2 -6 -11 403.929 58.0981 1 2 -6 -11 400.317 19.7543 2 2 -6 -11 414.655 20.6375 4 -2 6 11 398.688 20.8374 3 -2 6 11 362.760 21.2637 2 -2 6 11 441.712 57.1238 1 1 -6 -11 521.152 22.2231 2 1 -6 -11 510.080 21.1845 4 1 -6 -11 519.498 58.1500 1 -1 6 11 520.791 54.8384 1 -1 6 11 531.057 23.2567 2 -1 6 11 515.261 22.5372 3 0 -6 -11 70.6044 9.46268 3 0 -6 -11 41.1872 26.1750 1 0 -6 -11 78.3896 10.1975 2 0 -6 -11 89.7794 9.18623 4 0 -6 -11 106.182 11.1763 5 0 6 11 82.4920 11.0987 2 0 6 11 92.1142 27.4353 1 0 6 11 71.7199 9.82524 3 -1 -6 -11 134.511 11.8771 4 -1 -6 -11 141.987 13.4635 2 -1 -6 -11 132.399 11.9475 3 -1 -6 -11 171.753 30.9922 1 -1 -6 -11 131.583 11.6269 5 1 6 11 119.952 26.9193 1 1 6 11 124.397 11.8605 2 1 6 11 125.126 12.4315 3 -2 -6 -11 259.822 14.3004 3 -2 -6 -11 266.772 13.8523 2 -2 -6 -11 265.198 12.7309 4 -2 -6 -11 246.350 39.8243 1 -2 -6 -11 269.076 13.9502 5 2 6 11 247.785 14.1437 3 2 6 11 206.719 30.9153 1 2 6 11 284.078 16.5536 2 -3 -6 -11 33.0389 20.5592 1 -3 -6 -11 -6.8904 5.94823 5 -3 -6 -11 1.85293 7.45929 2 -3 -6 -11 7.55877 6.15456 3 -3 -6 -11 -4.1849 5.24470 4 3 6 11 -0.0609 19.4440 1 3 6 11 4.54576 6.39999 3 3 6 11 6.55427 7.75059 2 -4 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10 9 18 20.8331 12.7607 3 -11 -9 -18 -0.9331 16.6949 2 11 9 18 -21.986 11.8690 3 -12 -9 -18 15.6942 17.6668 2 3 10 18 155.237 19.0411 3 -4 -10 -18 11.7810 16.3349 2 4 10 18 32.2083 15.3782 3 -5 -10 -18 63.5379 17.6141 2 5 10 18 58.0683 15.9067 3 -6 -10 -18 83.9795 17.9063 2 6 10 18 83.1967 14.9387 3 -7 -10 -18 -3.1411 11.9523 2 7 10 18 14.0306 12.5617 3 -8 -10 -18 94.4657 19.3065 2 8 10 18 116.398 15.7981 3 -9 -10 -18 124.882 19.9847 2 9 10 18 117.653 15.6195 3 -10 -10 -18 -15.545 16.7235 2 10 10 18 16.0716 12.9364 3 -11 -10 -18 47.2237 17.0812 2 -12 -10 -18 47.0280 18.9767 2 4 11 18 -20.600 14.9710 3 -5 -11 -18 81.9002 19.3334 2 5 11 18 108.696 17.2786 3 -6 -11 -18 258.441 28.2140 2 6 11 18 256.764 24.8090 3 -7 -11 -18 25.5455 16.3268 2 7 11 18 -5.4068 13.1688 3 -8 -11 -18 137.535 21.2306 2 -9 -11 -18 62.7793 19.6028 2 9 11 18 74.6593 20.2063 3 -10 -11 -18 19.1912 20.7358 2 5 12 18 33.0747 16.4306 3 6 12 18 37.5373 15.4425 3 7 12 18 -6.7826 14.0874 3 -8 -1 -19 120.073 21.1624 2 -9 -1 -19 44.8462 18.7871 2 -10 -1 -19 38.1341 18.5839 2 -6 -2 -19 40.1713 20.4517 2 6 2 19 7.11559 15.8306 3 -7 -2 -19 117.579 21.1372 2 7 2 19 103.493 18.0415 3 -8 -2 -19 109.799 19.2484 2 8 2 19 82.1535 16.3148 3 -9 -2 -19 -28.288 16.5444 2 9 2 19 10.2282 15.1036 3 -10 -2 -19 59.5048 18.6753 2 10 2 19 83.4860 16.4003 3 -11 -2 -19 139.686 20.5999 2 11 2 19 129.529 27.3008 3 -6 -3 -19 47.9590 19.3286 2 6 3 19 24.9238 15.4826 3 -7 -3 -19 185.171 22.0308 2 7 3 19 202.425 19.6473 3 -8 -3 -19 39.9376 17.7463 2 8 3 19 43.1505 15.3903 3 -9 -3 -19 37.6122 16.8635 2 9 3 19 28.6811 14.7563 3 -10 -3 -19 132.381 20.1807 2 10 3 19 100.382 17.4880 3 -11 -3 -19 31.9329 17.8379 2 11 3 19 32.1122 15.5632 3 5 4 19 36.5119 15.7062 3 -6 -4 -19 60.5155 18.7351 2 6 4 19 34.8153 15.9188 3 -7 -4 -19 137.742 19.1139 2 7 4 19 117.092 16.9481 3 -8 -4 -19 -0.1832 17.0079 2 8 4 19 23.3110 13.9688 3 -9 -4 -19 89.3422 18.6404 2 9 4 19 100.753 16.3544 3 -10 -4 -19 56.3780 18.2780 2 10 4 19 140.592 17.8375 3 -11 -4 -19 -33.773 16.1596 2 11 4 19 1.98351 14.4102 3 4 5 19 92.0411 21.7821 3 -5 -5 -19 -5.2355 17.1954 2 5 5 19 -18.575 14.4068 3 -6 -5 -19 126.277 20.2725 2 6 5 19 117.988 17.4795 3 -7 -5 -19 28.8545 17.6112 2 7 5 19 33.0502 14.7319 3 -8 -5 -19 7.67114 15.3835 2 8 5 19 24.4363 13.9978 3 -9 -5 -19 335.526 29.9084 2 9 5 19 287.854 24.4669 3 -10 -5 -19 117.014 19.6701 2 10 5 19 104.333 16.7113 3 -11 -5 -19 -12.340 17.2644 2 11 5 19 -9.6278 14.5237 3 4 6 19 31.3541 24.9526 3 -5 -6 -19 38.3192 21.2253 2 5 6 19 11.5847 15.4842 3 -6 -6 -19 170.728 21.3507 2 6 6 19 155.802 18.7952 3 -7 -6 -19 99.1075 16.6050 2 7 6 19 91.2734 16.5792 3 -8 -6 -19 65.6357 19.0231 2 8 6 19 65.4121 15.9477 3 -9 -6 -19 189.969 21.1975 2 9 6 19 155.434 17.1928 3 -10 -6 -19 36.5370 18.4971 2 10 6 19 67.1996 15.4020 3 -11 -6 -19 55.1259 19.1993 2 11 6 19 35.9402 14.3455 3 4 7 19 1.70332 16.2708 3 5 7 19 11.0576 15.6817 3 -6 -7 -19 102.276 20.5815 2 6 7 19 120.462 17.5411 3 -7 -7 -19 30.1638 18.1392 2 7 7 19 -4.6598 14.3668 3 -8 -7 -19 28.8740 16.8344 2 8 7 19 16.3230 14.0393 3 -9 -7 -19 66.5688 20.0009 2 9 7 19 83.7556 15.1011 3 -10 -7 -19 3.66175 16.2200 2 10 7 19 -12.400 14.1383 3 -11 -7 -19 129.301 20.1883 2 11 7 19 110.190 17.1477 3 5 8 19 105.116 18.7983 3 6 8 19 28.5146 15.2370 3 -7 -8 -19 -42.428 18.6534 2 7 8 19 0.24948 13.8845 3 -8 -8 -19 66.5017 20.1483 2 8 8 19 106.414 16.7954 3 -9 -8 -19 41.5150 18.3205 2 9 8 19 34.9573 15.1521 3 -10 -8 -19 -15.491 18.1200 2 10 8 19 -4.9435 13.4524 3 -11 -8 -19 148.738 27.0013 2 11 8 19 121.773 16.5288 3 6 9 19 19.2426 15.1043 3 7 9 19 19.8864 15.5085 3 8 9 19 119.480 17.7923 3 9 9 19 10.7160 14.4103 3 10 9 19 -5.5694 13.7125 3 8 10 19 72.1592 17.0663 3 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.2694 _exptl_absorpt_correction_T_min 0.1998 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71071 11.835 12.757 12.786 74.237 63.832 83.890 ) ; _shelx_hkl_checksum 78754 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 C1 C 0.07226(19) 0.24977(16) 0.59246(17) 0.0191(4) Uani 1 1 d . . . . . C2 C 0.02688(18) 0.25371(15) 0.49641(16) 0.0178(3) Uani 1 1 d . . . . . C3 C -0.04729(18) 0.33050(16) 0.45647(17) 0.0197(4) Uani 1 1 d . . . . . H3 H -0.077805 0.390711 0.491336 0.024 Uiso 1 1 calc R U . . . C4 C -0.07771(18) 0.32006(16) 0.36491(17) 0.0187(4) Uani 1 1 d . . . . . C5 C -0.03291(18) 0.22826(17) 0.31816(17) 0.0208(4) Uani 1 1 d . . . . . H5 H -0.054095 0.218951 0.257576 0.025 Uiso 1 1 calc R U . . . C6 C 0.04119(18) 0.15063(16) 0.35723(17) 0.0200(4) Uani 1 1 d . . . . . H6 H 0.069957 0.089216 0.324207 0.024 Uiso 1 1 calc R U . . . C7 C 0.07235(17) 0.16458(15) 0.44546(16) 0.0175(3) Uani 1 1 d . . . . . C8 C 0.15257(17) 0.10018(15) 0.49901(16) 0.0175(3) Uani 1 1 d . . . . . C9 C 0.22063(19) 0.00675(16) 0.47627(18) 0.0208(4) Uani 1 1 d . . . . . H9 H 0.218112 -0.026418 0.419088 0.025 Uiso 1 1 calc R U . . . C10 C 0.29242(19) -0.03716(16) 0.53885(18) 0.0218(4) Uani 1 1 d . . . . . H10 H 0.338961 -0.101365 0.524655 0.026 Uiso 1 1 calc R U . . . C11 C 0.29719(18) 0.01168(16) 0.62228(17) 0.0193(4) Uani 1 1 d . . . . . C12 C 0.22761(18) 0.10607(16) 0.64573(17) 0.0201(4) Uani 1 1 d . . . . . H12 H 0.230101 0.139309 0.702876 0.024 Uiso 1 1 calc R U . . . C13 C 0.15559(18) 0.14938(15) 0.58382(16) 0.0178(3) Uani 1 1 d . . . . . C14 C -0.0394(2) 0.23446(18) 0.71964(18) 0.0253(4) Uani 1 1 d . . . . . H14A H -0.005130 0.231760 0.778437 0.030 Uiso 1 1 calc R U . . . H14B H -0.093745 0.299126 0.719710 0.030 Uiso 1 1 calc R U . . . C15 C -0.1203(2) 0.13351(19) 0.7619(2) 0.0312(5) Uani 1 1 d . . . . . H15A H -0.154846 0.134966 0.704499 0.047 Uiso 1 1 calc R U . . . H15B H -0.189616 0.131693 0.841460 0.047 Uiso 1 1 calc R U . . . H15C H -0.068828 0.068512 0.767227 0.047 Uiso 1 1 calc R U . . . C16 C 0.1452(2) 0.35411(17) 0.5673(2) 0.0262(4) Uani 1 1 d . . . . . H16A H 0.086767 0.416128 0.571577 0.031 Uiso 1 1 calc R U . . . H16B H 0.172338 0.345830 0.632216 0.031 Uiso 1 1 calc R U . . . C17 C 0.2607(2) 0.3824(2) 0.4467(2) 0.0352(5) Uani 1 1 d . . . . . H17A H 0.236200 0.387179 0.381589 0.053 Uiso 1 1 calc R U . . . H17B H 0.323826 0.325615 0.444766 0.053 Uiso 1 1 calc R U . . . H17C H 0.296328 0.452568 0.436113 0.053 Uiso 1 1 calc R U . . . C18 C 0.37754(18) -0.03304(16) 0.68436(18) 0.0211(4) Uani 1 1 d . . . . . C19 C 0.4889(2) -0.04391(18) 0.78817(19) 0.0260(4) Uani 1 1 d . . . . . C20 C 0.5419(2) -0.0098(2) 0.8513(2) 0.0381(6) Uani 1 1 d . . . . . H20 H 0.520852 0.058533 0.871214 0.046 Uiso 1 1 calc R U . . . C21 C 0.6263(2) -0.0777(2) 0.8846(2) 0.0398(6) Uani 1 1 d . . . . . H21 H 0.663486 -0.055361 0.927787 0.048 Uiso 1 1 calc R U . . . C22 C 0.6575(2) -0.1771(2) 0.8564(2) 0.0334(5) Uani 1 1 d . . . . . H22 H 0.714795 -0.222265 0.881605 0.040 Uiso 1 1 calc R U . . . C23 C 0.6074(2) -0.21213(19) 0.7925(2) 0.0301(5) Uani 1 1 d . . . . . H23 H 0.630082 -0.280140 0.772174 0.036 Uiso 1 1 calc R U . . . C24 C 0.52183(19) -0.14401(17) 0.75855(18) 0.0242(4) Uani 1 1 d . . . . . C25 C -0.39683(18) 0.62349(16) 0.25185(17) 0.0201(4) Uani 1 1 d . . . . . C26 C -0.4354(2) 0.62154(19) 0.37240(18) 0.0266(4) Uani 1 1 d . . . . . H26 H -0.383995 0.587916 0.411752 0.032 Uiso 1 1 calc R U . . . C27 C -0.5478(2) 0.6681(2) 0.4352(2) 0.0350(5) Uani 1 1 d . . . . . H27 H -0.572879 0.667355 0.517025 0.042 Uiso 1 1 calc R U . . . C28 C -0.6238(2) 0.7160(2) 0.3784(2) 0.0350(5) Uani 1 1 d . . . . . H28 H -0.700667 0.748789 0.421034 0.042 Uiso 1 1 calc R U . . . C29 C -0.5871(2) 0.71581(19) 0.2588(2) 0.0311(5) Uani 1 1 d . . . . . H29 H -0.640076 0.747181 0.220538 0.037 Uiso 1 1 calc R U . . . C30 C -0.4746(2) 0.67053(18) 0.1956(2) 0.0278(4) Uani 1 1 d . . . . . H30 H -0.449806 0.671277 0.113844 0.033 Uiso 1 1 calc R U . . . C31 C -0.13904(18) 0.68850(16) 0.08853(16) 0.0190(4) Uani 1 1 d . . . . . C32 C -0.0091(2) 0.67086(19) 0.03347(19) 0.0254(4) Uani 1 1 d . . . . . H32 H 0.021920 0.598769 0.044323 0.031 Uiso 1 1 calc R U . . . C33 C 0.0745(2) 0.7575(2) -0.0365(2) 0.0315(5) Uani 1 1 d . . . . . H33 H 0.162459 0.744901 -0.073957 0.038 Uiso 1 1 calc R U . . . C34 C 0.0296(2) 0.8628(2) -0.0519(2) 0.0334(5) Uani 1 1 d . . . . . H34 H 0.086743 0.922311 -0.101386 0.040 Uiso 1 1 calc R U . . . C35 C -0.0984(2) 0.88146(19) 0.0049(2) 0.0325(5) Uani 1 1 d . . . . . H35 H -0.128588 0.953921 -0.004091 0.039 Uiso 1 1 calc R U . . . C36 C -0.1825(2) 0.79505(17) 0.07451(19) 0.0241(4) Uani 1 1 d . . . . . H36 H -0.270253 0.808355 0.112907 0.029 Uiso 1 1 calc R U . . . C37 C -0.26081(18) 0.52595(16) 0.05356(17) 0.0191(4) Uani 1 1 d . . . . . C38 C -0.18804(19) 0.56929(17) -0.06806(17) 0.0218(4) Uani 1 1 d . . . . . H38 H -0.127136 0.624728 -0.092935 0.026 Uiso 1 1 calc R U . . . C39 C -0.2032(2) 0.53254(19) -0.15426(19) 0.0272(4) Uani 1 1 d . . . . . H39 H -0.152065 0.562330 -0.237496 0.033 Uiso 1 1 calc R U . . . C40 C -0.2917(2) 0.4533(2) -0.1192(2) 0.0326(5) Uani 1 1 d . . . . . H40 H -0.303194 0.429277 -0.178132 0.039 Uiso 1 1 calc R U . . . C41 C -0.3644(3) 0.4084(2) 0.0021(2) 0.0402(6) Uani 1 1 d . . . . . H41 H -0.425104 0.352991 0.026284 0.048 Uiso 1 1 calc R U . . . C42 C -0.3491(2) 0.4441(2) 0.0888(2) 0.0336(5) Uani 1 1 d . . . . . H42 H -0.398817 0.412744 0.171960 0.040 Uiso 1 1 calc R U . . . Au1 Au -0.16486(2) 0.43767(2) 0.28172(2) 0.01912(3) Uani 1 1 d . . . . . N1 N 0.40583(18) 0.01779(15) 0.74582(17) 0.0277(4) Uani 1 1 d . . . . . P1 P -0.24376(5) 0.56982(4) 0.17065(4) 0.01772(9) Uani 1 1 d . . . . . S1 S 0.44686(5) -0.16163(4) 0.67489(5) 0.02800(11) Uani 1 1 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 C1 0.0248(9) 0.0178(9) 0.0199(9) -0.0065(7) -0.0142(8) 0.0053(7) C2 0.0202(9) 0.0175(9) 0.0158(8) -0.0021(7) -0.0092(7) 0.0005(7) C3 0.0223(9) 0.0171(9) 0.0202(9) -0.0041(7) -0.0103(8) 0.0028(7) C4 0.0178(8) 0.0185(9) 0.0190(9) -0.0011(7) -0.0094(7) 0.0002(7) C5 0.0216(9) 0.0245(10) 0.0179(9) -0.0027(7) -0.0108(7) -0.0035(8) C6 0.0220(9) 0.0188(9) 0.0210(9) -0.0068(7) -0.0098(7) 0.0005(7) C7 0.0187(8) 0.0159(9) 0.0168(8) -0.0023(7) -0.0079(7) 0.0005(7) C8 0.0185(8) 0.0160(9) 0.0176(8) -0.0026(7) -0.0083(7) 0.0005(7) C9 0.0232(9) 0.0186(9) 0.0236(9) -0.0078(7) -0.0115(8) 0.0027(7) C10 0.0225(9) 0.0182(9) 0.0239(9) -0.0051(7) -0.0102(8) 0.0045(7) C11 0.0190(9) 0.0180(9) 0.0198(9) -0.0016(7) -0.0096(7) 0.0024(7) C12 0.0229(9) 0.0199(9) 0.0195(9) -0.0045(7) -0.0117(8) 0.0026(7) C13 0.0205(9) 0.0166(9) 0.0167(8) -0.0037(7) -0.0090(7) 0.0020(7) C14 0.0288(10) 0.0283(11) 0.0209(9) -0.0105(8) -0.0122(8) 0.0107(9) C15 0.0295(11) 0.0335(12) 0.0245(10) -0.0048(9) -0.0085(9) 0.0039(9) C16 0.0367(12) 0.0199(10) 0.0319(11) -0.0083(8) -0.0230(10) 0.0033(9) C17 0.0473(14) 0.0323(13) 0.0324(12) 0.0014(10) -0.0251(11) -0.0137(11) C18 0.0196(9) 0.0190(9) 0.0222(9) -0.0010(7) -0.0097(7) 0.0022(7) C19 0.0258(10) 0.0257(11) 0.0263(10) -0.0022(8) -0.0143(9) 0.0037(8) C20 0.0451(14) 0.0345(13) 0.0484(15) -0.0107(11) -0.0335(13) 0.0071(11) C21 0.0385(13) 0.0457(15) 0.0421(14) -0.0018(11) -0.0285(12) 0.0009(11) C22 0.0232(10) 0.0408(14) 0.0307(11) 0.0041(10) -0.0150(9) 0.0040(9) C23 0.0248(10) 0.0286(11) 0.0284(11) 0.0007(9) -0.0100(9) 0.0081(9) C24 0.0202(9) 0.0256(10) 0.0223(9) 0.0008(8) -0.0097(8) 0.0027(8) C25 0.0186(9) 0.0202(9) 0.0198(9) -0.0036(7) -0.0077(7) 0.0004(7) C26 0.0240(10) 0.0332(12) 0.0205(9) -0.0059(8) -0.0080(8) -0.0007(9) C27 0.0308(12) 0.0392(14) 0.0252(11) -0.0137(10) 0.0005(9) -0.0027(10) C28 0.0196(10) 0.0334(13) 0.0431(14) -0.0147(11) -0.0029(9) 0.0009(9) C29 0.0217(10) 0.0308(12) 0.0455(14) -0.0115(10) -0.0186(10) 0.0062(9) C30 0.0243(10) 0.0299(11) 0.0291(11) -0.0098(9) -0.0110(9) 0.0054(9) C31 0.0220(9) 0.0224(9) 0.0156(8) -0.0047(7) -0.0113(7) 0.0022(7) C32 0.0242(10) 0.0295(11) 0.0245(10) -0.0084(8) -0.0117(8) 0.0029(8) C33 0.0250(10) 0.0441(14) 0.0261(11) -0.0121(10) -0.0084(9) -0.0053(10) C34 0.0431(13) 0.0332(13) 0.0249(11) -0.0021(9) -0.0145(10) -0.0167(11) C35 0.0505(14) 0.0197(10) 0.0331(12) -0.0049(9) -0.0238(11) -0.0015(10) C36 0.0277(10) 0.0227(10) 0.0258(10) -0.0066(8) -0.0150(8) 0.0021(8) C37 0.0219(9) 0.0181(9) 0.0188(9) -0.0045(7) -0.0107(7) 0.0034(7) C38 0.0206(9) 0.0248(10) 0.0209(9) -0.0044(8) -0.0103(8) -0.0006(8) C39 0.0262(10) 0.0371(12) 0.0188(9) -0.0064(8) -0.0099(8) -0.0022(9) C40 0.0362(12) 0.0384(13) 0.0299(11) -0.0144(10) -0.0161(10) -0.0037(10) C41 0.0452(14) 0.0400(14) 0.0338(13) -0.0082(11) -0.0115(11) -0.0214(12) C42 0.0399(13) 0.0323(12) 0.0222(10) -0.0026(9) -0.0071(9) -0.0136(10) Au1 0.02018(4) 0.02005(4) 0.01714(4) -0.00127(2) -0.01039(3) 0.00217(3) N1 0.0301(9) 0.0281(10) 0.0300(9) -0.0078(8) -0.0194(8) 0.0106(8) P1 0.0182(2) 0.0191(2) 0.0155(2) -0.00266(18) -0.00840(18) 0.00302(18) S1 0.0327(3) 0.0221(3) 0.0332(3) -0.0066(2) -0.0200(2) 0.0094(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _citation_id _citation_doi _citation_year 1 10.1039/C9DT02312G 2019 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 C13 C1 C2 101.41(15) . . ? C13 C1 C16 112.60(16) . . ? C2 C1 C16 112.68(16) . . ? C13 C1 C14 111.19(15) . . ? C2 C1 C14 111.65(16) . . ? C16 C1 C14 107.36(16) . . ? C3 C2 C7 120.06(17) . . ? C3 C2 C1 129.39(17) . . ? C7 C2 C1 110.55(16) . . ? C2 C3 C4 120.69(18) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C5 C4 C3 117.56(17) . . ? C5 C4 Au1 117.60(13) . . ? C3 C4 Au1 124.44(15) . . ? C6 C5 C4 122.46(17) . . ? C6 C5 H5 118.8 . . ? C4 C5 H5 118.8 . . ? C7 C6 C5 118.67(18) . . ? C7 C6 H6 120.7 . . ? C5 C6 H6 120.7 . . ? C6 C7 C2 120.53(17) . . ? C6 C7 C8 130.68(18) . . ? C2 C7 C8 108.78(16) . . ? C9 C8 C13 120.93(17) . . ? C9 C8 C7 130.39(17) . . ? C13 C8 C7 108.67(16) . . ? C10 C9 C8 118.62(18) . . ? C10 C9 H9 120.7 . . ? C8 C9 H9 120.7 . . ? C9 C10 C11 120.93(18) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C10 C11 C12 120.40(17) . . ? C10 C11 C18 120.41(18) . . ? C12 C11 C18 119.17(18) . . ? C13 C12 C11 118.61(18) . . ? C13 C12 H12 120.7 . . ? C11 C12 H12 120.7 . . ? C12 C13 C8 120.51(17) . . ? C12 C13 C1 128.99(17) . . ? C8 C13 C1 110.51(15) . . ? C15 C14 C1 115.06(17) . . ? C15 C14 H14A 108.5 . . ? C1 C14 H14A 108.5 . . ? C15 C14 H14B 108.5 . . ? C1 C14 H14B 108.5 . . ? H14A C14 H14B 107.5 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C1 115.46(18) . . ? C17 C16 H16A 108.4 . . ? C1 C16 H16A 108.4 . . ? C17 C16 H16B 108.4 . . ? C1 C16 H16B 108.4 . . ? H16A C16 H16B 107.5 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N1 C18 C11 124.26(18) . . ? N1 C18 S1 115.49(15) . . ? C11 C18 S1 120.23(15) . . ? C20 C19 N1 124.3(2) . . ? C20 C19 C24 120.1(2) . . ? N1 C19 C24 115.51(19) . . ? C21 C20 C19 118.4(2) . . ? C21 C20 H20 120.8 . . ? C19 C20 H20 120.8 . . ? C22 C21 C20 121.3(2) . . ? C22 C21 H21 119.3 . . ? C20 C21 H21 119.3 . . ? C23 C22 C21 121.4(2) . . ? C23 C22 H22 119.3 . . ? C21 C22 H22 119.3 . . ? C22 C23 C24 117.7(2) . . ? C22 C23 H23 121.2 . . ? C24 C23 H23 121.2 . . ? C19 C24 C23 121.1(2) . . ? C19 C24 S1 109.69(15) . . ? C23 C24 S1 129.15(18) . . ? C26 C25 C30 119.33(19) . . ? C26 C25 P1 118.82(15) . . ? C30 C25 P1 121.79(15) . . ? C27 C26 C25 120.5(2) . . ? C27 C26 H26 119.7 . . ? C25 C26 H26 119.7 . . ? C26 C27 C28 119.9(2) . . ? C26 C27 H27 120.1 . . ? C28 C27 H27 120.1 . . ? C27 C28 C29 119.8(2) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C30 C29 C28 120.5(2) . . ? C30 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C29 C30 C25 119.9(2) . . ? C29 C30 H30 120.0 . . ? C25 C30 H30 120.0 . . ? C36 C31 C32 118.96(19) . . ? C36 C31 P1 123.05(15) . . ? C32 C31 P1 117.95(16) . . ? C33 C32 C31 120.5(2) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C32 C33 C34 119.9(2) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C33 C34 C35 120.1(2) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C36 C35 C34 120.3(2) . . ? C36 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C35 C36 C31 120.2(2) . . ? C35 C36 H36 119.9 . . ? C31 C36 H36 119.9 . . ? C38 C37 C42 119.05(19) . . ? C38 C37 P1 122.60(15) . . ? C42 C37 P1 118.34(15) . . ? C37 C38 C39 120.69(19) . . ? C37 C38 H38 119.7 . . ? C39 C38 H38 119.7 . . ? C40 C39 C38 120.1(2) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C41 119.9(2) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C40 C41 C42 120.3(2) . . ? C40 C41 H41 119.8 . . ? C42 C41 H41 119.8 . . ? C41 C42 C37 119.9(2) . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? C4 Au1 P1 174.09(5) . . ? C18 N1 C19 110.23(18) . . ? C25 P1 C31 105.06(9) . . ? C25 P1 C37 104.18(9) . . ? C31 P1 C37 104.09(9) . . ? C25 P1 Au1 117.10(6) . . ? C31 P1 Au1 111.83(6) . . ? C37 P1 Au1 113.36(6) . . ? C24 S1 C18 89.07(10) . . ? 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 C1 C13 1.528(3) . ? C1 C2 1.529(3) . ? C1 C16 1.544(3) . ? C1 C14 1.552(3) . ? C2 C3 1.389(3) . ? C2 C7 1.402(3) . ? C3 C4 1.407(3) . ? C3 H3 0.9500 . ? C4 C5 1.405(3) . ? C4 Au1 2.0526(18) . ? C5 C6 1.389(3) . ? C5 H5 0.9500 . ? C6 C7 1.388(3) . ? C6 H6 0.9500 . ? C7 C8 1.464(3) . ? C8 C9 1.389(3) . ? C8 C13 1.405(3) . ? C9 C10 1.388(3) . ? C9 H9 0.9500 . ? C10 C11 1.395(3) . ? C10 H10 0.9500 . ? C11 C12 1.408(3) . ? C11 C18 1.470(3) . ? C12 C13 1.383(3) . ? C12 H12 0.9500 . ? C14 C15 1.513(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.521(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 N1 1.304(3) . ? C18 S1 1.763(2) . ? C19 C20 1.389(3) . ? C19 N1 1.396(3) . ? C19 C24 1.396(3) . ? C20 C21 1.384(3) . ? C20 H20 0.9500 . ? C21 C22 1.379(4) . ? C21 H21 0.9500 . ? C22 C23 1.378(3) . ? C22 H22 0.9500 . ? C23 C24 1.400(3) . ? C23 H23 0.9500 . ? C24 S1 1.728(2) . ? C25 C26 1.394(3) . ? C25 C30 1.397(3) . ? C25 P1 1.812(2) . ? C26 C27 1.382(3) . ? C26 H26 0.9500 . ? C27 C28 1.387(4) . ? C27 H27 0.9500 . ? C28 C29 1.393(3) . ? C28 H28 0.9500 . ? C29 C30 1.377(3) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.394(3) . ? C31 C32 1.401(3) . ? C31 P1 1.820(2) . ? C32 C33 1.382(3) . ? C32 H32 0.9500 . ? C33 C34 1.386(4) . ? C33 H33 0.9500 . ? C34 C35 1.386(4) . ? C34 H34 0.9500 . ? C35 C36 1.383(3) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.384(3) . ? C37 C42 1.393(3) . ? C37 P1 1.8257(19) . ? C38 C39 1.391(3) . ? C38 H38 0.9500 . ? C39 C40 1.372(3) . ? C39 H39 0.9500 . ? C40 C41 1.384(3) . ? C40 H40 0.9500 . ? C41 C42 1.390(3) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? Au1 P1 2.2935(5) . ? 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 C13 C1 C2 C3 -176.28(19) . . . . ? C16 C1 C2 C3 -55.7(3) . . . . ? C14 C1 C2 C3 65.2(3) . . . . ? C13 C1 C2 C7 2.9(2) . . . . ? C16 C1 C2 C7 123.55(18) . . . . ? C14 C1 C2 C7 -115.54(18) . . . . ? C7 C2 C3 C4 0.0(3) . . . . ? C1 C2 C3 C4 179.17(19) . . . . ? C2 C3 C4 C5 1.5(3) . . . . ? C2 C3 C4 Au1 -171.08(14) . . . . ? C3 C4 C5 C6 -1.4(3) . . . . ? Au1 C4 C5 C6 171.68(15) . . . . ? C4 C5 C6 C7 -0.2(3) . . . . ? C5 C6 C7 C2 1.8(3) . . . . ? C5 C6 C7 C8 -176.67(19) . . . . ? C3 C2 C7 C6 -1.7(3) . . . . ? C1 C2 C7 C6 179.00(17) . . . . ? C3 C2 C7 C8 177.06(17) . . . . ? C1 C2 C7 C8 -2.2(2) . . . . ? C6 C7 C8 C9 0.2(4) . . . . ? C2 C7 C8 C9 -178.4(2) . . . . ? C6 C7 C8 C13 179.1(2) . . . . ? C2 C7 C8 C13 0.5(2) . . . . ? C13 C8 C9 C10 -0.2(3) . . . . ? C7 C8 C9 C10 178.51(19) . . . . ? C8 C9 C10 C11 -0.5(3) . . . . ? C9 C10 C11 C12 0.8(3) . . . . ? C9 C10 C11 C18 -177.52(18) . . . . ? C10 C11 C12 C13 -0.4(3) . . . . ? C18 C11 C12 C13 177.91(18) . . . . ? C11 C12 C13 C8 -0.2(3) . . . . ? C11 C12 C13 C1 179.89(18) . . . . ? C9 C8 C13 C12 0.6(3) . . . . ? C7 C8 C13 C12 -178.39(17) . . . . ? C9 C8 C13 C1 -179.52(17) . . . . ? C7 C8 C13 C1 1.5(2) . . . . ? C2 C1 C13 C12 177.23(19) . . . . ? C16 C1 C13 C12 56.6(3) . . . . ? C14 C1 C13 C12 -64.0(3) . . . . ? C2 C1 C13 C8 -2.6(2) . . . . ? C16 C1 C13 C8 -123.31(18) . . . . ? C14 C1 C13 C8 116.16(18) . . . . ? C13 C1 C14 C15 -54.7(2) . . . . ? C2 C1 C14 C15 57.8(2) . . . . ? C16 C1 C14 C15 -178.28(17) . . . . ? C13 C1 C16 C17 56.3(2) . . . . ? C2 C1 C16 C17 -57.7(2) . . . . ? C14 C1 C16 C17 178.97(17) . . . . ? C10 C11 C18 N1 166.8(2) . . . . ? C12 C11 C18 N1 -11.6(3) . . . . ? C10 C11 C18 S1 -11.2(3) . . . . ? C12 C11 C18 S1 170.39(15) . . . . ? N1 C19 C20 C21 -177.9(2) . . . . ? C24 C19 C20 C21 -0.7(4) . . . . ? C19 C20 C21 C22 -0.1(4) . . . . ? C20 C21 C22 C23 0.9(4) . . . . ? C21 C22 C23 C24 -1.0(3) . . . . ? C20 C19 C24 C23 0.6(3) . . . . ? N1 C19 C24 C23 178.04(19) . . . . ? C20 C19 C24 S1 -177.34(19) . . . . ? N1 C19 C24 S1 0.1(2) . . . . ? C22 C23 C24 C19 0.2(3) . . . . ? C22 C23 C24 S1 177.73(17) . . . . ? C30 C25 C26 C27 -1.7(3) . . . . ? P1 C25 C26 C27 175.74(18) . . . . ? C25 C26 C27 C28 0.9(4) . . . . ? C26 C27 C28 C29 0.7(4) . . . . ? C27 C28 C29 C30 -1.4(4) . . . . ? C28 C29 C30 C25 0.5(4) . . . . ? C26 C25 C30 C29 1.0(3) . . . . ? P1 C25 C30 C29 -176.37(17) . . . . ? C36 C31 C32 C33 -1.8(3) . . . . ? P1 C31 C32 C33 175.87(16) . . . . ? C31 C32 C33 C34 0.4(3) . . . . ? C32 C33 C34 C35 1.4(3) . . . . ? C33 C34 C35 C36 -1.7(3) . . . . ? C34 C35 C36 C31 0.3(3) . . . . ? C32 C31 C36 C35 1.5(3) . . . . ? P1 C31 C36 C35 -176.07(16) . . . . ? C42 C37 C38 C39 0.5(3) . . . . ? P1 C37 C38 C39 179.23(16) . . . . ? C37 C38 C39 C40 0.7(3) . . . . ? C38 C39 C40 C41 -1.3(4) . . . . ? C39 C40 C41 C42 0.7(4) . . . . ? C40 C41 C42 C37 0.4(4) . . . . ? C38 C37 C42 C41 -1.0(4) . . . . ? P1 C37 C42 C41 -179.8(2) . . . . ? C11 C18 N1 C19 -176.91(18) . . . . ? S1 C18 N1 C19 1.2(2) . . . . ? C20 C19 N1 C18 176.5(2) . . . . ? C24 C19 N1 C18 -0.8(3) . . . . ? C26 C25 P1 C31 -97.65(18) . . . . ? C30 C25 P1 C31 79.72(19) . . . . ? C26 C25 P1 C37 153.20(17) . . . . ? C30 C25 P1 C37 -29.4(2) . . . . ? C26 C25 P1 Au1 27.13(19) . . . . ? C30 C25 P1 Au1 -155.50(16) . . . . ? C36 C31 P1 C25 -13.20(18) . . . . ? C32 C31 P1 C25 169.20(15) . . . . ? C36 C31 P1 C37 96.02(17) . . . . ? C32 C31 P1 C37 -81.58(16) . . . . ? C36 C31 P1 Au1 -141.23(15) . . . . ? C32 C31 P1 Au1 41.17(16) . . . . ? C38 C37 P1 C25 119.24(17) . . . . ? C42 C37 P1 C25 -61.99(19) . . . . ? C38 C37 P1 C31 9.38(19) . . . . ? C42 C37 P1 C31 -171.86(18) . . . . ? C38 C37 P1 Au1 -112.36(16) . . . . ? C42 C37 P1 Au1 66.40(18) . . . . ? C19 C24 S1 C18 0.46(16) . . . . ? C23 C24 S1 C18 -177.3(2) . . . . ? N1 C18 S1 C24 -0.99(17) . . . . ? C11 C18 S1 C24 177.18(17) . . . . ?