#------------------------------------------------------------------------------ #$Date: 2020-07-06 05:06:13 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253827 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126515.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_7126515 loop_ _publ_author_name 'Fujii, Toshiki' 'Tanaka, Susumu' 'Hayashi, Shotaro' 'Imoto, Hiroaki' 'Naka, Kensuke' _publ_section_title ; Dipyridinoarsole: a new class of stable and modifiable heteroatom-bridged bipyridines. ; _journal_issue 45 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 6035 _journal_page_last 6038 _journal_paper_doi 10.1039/d0cc02389b _journal_volume 56 _journal_year 2020 _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' _chemical_formula_moiety 'C17 H13 As Au Cl3 N2' _chemical_formula_sum 'C17 H13 As Au Cl3 N2' _chemical_formula_weight 623.55 _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2020-04-02 deposited with the CCDC. 2020-05-11 downloaded from the CCDC. ; _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 16 _cell_length_a 16.402(5) _cell_length_b 47.390(13) _cell_length_c 9.844(3) _cell_measurement_reflns_used 5170 _cell_measurement_temperature 273 _cell_measurement_theta_max 27.49 _cell_measurement_theta_min 6.98 _cell_volume 7652(4) _computing_cell_refinement DTREK _computing_data_collection DTREK _computing_data_reduction DTREK _computing_molecular_graphics 'CrystalStructure 4.1' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)' _computing_structure_refinement 'SHELXL2013 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS2013 (Sheldrick, 2008)' _diffrn_ambient_temperature 273 _diffrn_detector_area_resol_mean 13.653 _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0541 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 61 _diffrn_reflns_limit_k_min -61 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 18916 _diffrn_reflns_point_group_measured_fraction_full 0.975 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.475 _diffrn_reflns_theta_min 6.975 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 9.854 _exptl_absorpt_correction_T_max 0.278 _exptl_absorpt_correction_T_min 0.199 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.165 _exptl_crystal_density_method 'not measured' _exptl_crystal_description chip _exptl_crystal_F_000 4672.00 _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.130 _refine_diff_density_max 1.40 _refine_diff_density_min -1.30 _refine_ls_abs_structure_details ; No quotients, so Flack parameter determined by classical intensity fit ; _refine_ls_abs_structure_Flack -0.007(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 217 _refine_ls_number_reflns 4311 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0416 _refine_ls_R_factor_gt 0.0384 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0958 _refine_ls_wR_factor_ref 0.0984 _reflns_number_gt 3979 _reflns_number_total 4311 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0cc02389b2.cif _cod_data_source_block DPA-AuCl_3 _cod_depositor_comments 'Adding full bibliography for 7126511--7126515.cif.' _cod_database_code 7126515 _shelxl_res_file ; shelxl.res created by SHELXL-2014/7 TITL DPA-AuCl_01 CELL 0.71075 16.40169 47.39009 9.84410 90.00000 90.00000 90.00000 ZERR 16 0.00456 0.01310 0.00269 0.00000 0.00000 0.00000 LATT -4 SYMM .25-X, .25+Y, .25+Z SYMM .25+X, .25-Y, .25+Z SYMM .50-X, -Y, .50+Z SFAC C H AS AU CL N UNIT 272 208 16 16 48 32 L.S. 5 FMAP 2 PLAN -25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP 0.0 ACTA SIZE 0.160 0.320 0.130 WGHT 0.055600 FVAR 0.27810 AU1 4 0.476342 0.031419 0.495931 11.00000 0.04614 0.04106 = 0.03803 0.00329 -0.00529 -0.00401 AS1 3 0.573428 0.042741 0.660886 11.00000 0.04071 0.03218 = 0.03546 0.00180 -0.00264 -0.00125 CL1 5 0.377628 0.022577 0.337432 11.00000 0.06103 0.09874 = 0.04106 -0.00113 -0.01695 -0.01454 CL2 5 0.374903 0.105499 0.515260 11.00000 0.14460 0.11909 = 0.14811 0.01345 0.00245 -0.02962 CL3 5 0.198820 0.096259 0.546247 11.00000 0.11481 0.10684 = 0.11611 -0.02059 -0.00575 -0.01829 N1 6 0.470877 0.082858 1.003667 11.00000 0.08521 0.05345 = 0.06425 -0.00987 0.02194 0.00689 N2 6 0.710842 -0.029505 0.764525 11.00000 0.07043 0.04028 = 0.07023 0.00098 -0.01614 0.01240 C1 1 0.536480 0.054166 0.839607 11.00000 0.03517 0.04006 = 0.04494 -0.00339 0.01012 -0.00221 C2 1 0.564532 0.035388 0.937527 11.00000 0.04869 0.03591 = 0.04220 -0.00735 0.00474 -0.00801 C3 1 0.615040 0.011778 0.889025 11.00000 0.03783 0.03992 = 0.03960 0.00331 -0.00524 -0.00542 C4 1 0.630405 0.012004 0.748530 11.00000 0.04346 0.02606 = 0.03622 -0.00038 -0.00602 -0.00109 C5 1 0.653961 0.069538 0.605554 11.00000 0.04857 0.02485 = 0.04269 -0.00117 0.00501 -0.00012 C6 1 0.492442 0.077457 0.874642 11.00000 0.05190 0.04724 = 0.06512 -0.00395 0.00781 0.00287 AFIX 43 H6 2 0.476811 0.090026 0.806924 11.00000 -1.20000 AFIX 0 C7 1 0.498709 0.065233 1.098319 11.00000 0.08427 0.07321 = 0.05472 -0.02531 0.02913 -0.00878 AFIX 43 H7 2 0.487934 0.069623 1.188630 11.00000 -1.20000 AFIX 0 C8 1 0.542657 0.040771 1.072034 11.00000 0.07450 0.06192 = 0.03669 -0.00246 0.01312 -0.02129 AFIX 43 H8 2 0.556969 0.028436 1.141538 11.00000 -1.20000 AFIX 0 C9 1 0.677935 -0.008685 0.692382 11.00000 0.05331 0.03950 = 0.04997 -0.00179 -0.00893 -0.01021 AFIX 43 H9 2 0.687679 -0.008155 0.599350 11.00000 -1.20000 AFIX 0 C10 1 0.694564 -0.030058 0.895649 11.00000 0.07586 0.04789 = 0.06175 0.00775 -0.02192 0.01674 AFIX 43 H10 2 0.716306 -0.044823 0.946251 11.00000 -1.20000 AFIX 0 C11 1 0.646027 -0.009689 0.966037 11.00000 0.06858 0.05164 = 0.04812 0.00637 -0.01644 -0.00133 AFIX 43 H11 2 0.636123 -0.010978 1.058850 11.00000 -1.20000 AFIX 0 C12 1 0.643341 0.084385 0.485455 11.00000 0.04779 0.05659 = 0.04978 0.01530 -0.00741 0.00193 AFIX 43 H12 2 0.597609 0.081067 0.431939 11.00000 -1.20000 AFIX 0 C13 1 0.700588 0.104125 0.444992 11.00000 0.06438 0.04022 = 0.08238 0.03200 0.00505 0.00027 AFIX 43 H13 2 0.693036 0.114296 0.365183 11.00000 -1.20000 AFIX 0 C14 1 0.768827 0.108615 0.523663 11.00000 0.05117 0.05161 = 0.07607 0.00916 0.01818 -0.00838 AFIX 43 H14 2 0.807693 0.121740 0.496462 11.00000 -1.20000 AFIX 0 C15 1 0.779728 0.093674 0.642938 11.00000 0.05416 0.06320 = 0.06709 0.00054 -0.00675 -0.01346 AFIX 43 H15 2 0.825971 0.096790 0.695510 11.00000 -1.20000 AFIX 0 C16 1 0.722684 0.074250 0.684312 11.00000 0.05291 0.05344 = 0.04627 0.00095 -0.00181 -0.01045 AFIX 43 H16 2 0.730156 0.064309 0.764810 11.00000 -1.20000 AFIX 0 C17 1 0.298435 0.087351 0.587244 11.00000 0.11682 0.20462 = 0.18727 0.12853 0.01851 0.02940 AFIX 23 H17A 2 0.304239 0.089054 0.684961 11.00000 -1.20000 H17B 2 0.306025 0.067593 0.564834 11.00000 -1.20000 AFIX 0 HKLF 4 REM DPA-AuCl_01 REM R1 = 0.0384 for 3979 Fo > 4sig(Fo) and 0.0416 for all 4311 data REM 217 parameters refined using 1 restraints END WGHT 0.0556 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y, z HTAB C9 Cl1_$1 EQIV $2 -x+1, -y, z+1 HTAB C11 Cl1_$2 HTAB C17 N2_$1 REM Highest difference peak 1.400, deepest hole -1.304, 1-sigma level 0.125 Q1 1 0.5576 0.0311 0.4963 11.00000 0.05 1.32 Q2 1 0.5235 0.0945 0.4980 11.00000 0.05 1.22 Q3 1 0.4756 0.0517 0.4973 11.00000 0.05 1.10 Q4 1 0.4773 0.0317 0.9963 11.00000 0.05 1.09 Q5 1 0.4801 0.0099 0.4902 11.00000 0.05 0.94 Q6 1 0.5763 0.0214 0.6617 11.00000 0.05 0.87 Q7 1 0.4152 0.0309 0.4972 11.00000 0.05 0.82 Q8 1 0.4330 0.0945 0.4963 11.00000 0.05 0.77 Q9 1 0.3837 0.0200 0.6566 11.00000 0.05 0.64 Q10 1 0.2479 0.0646 0.6464 11.00000 0.05 0.60 Q11 1 0.5768 0.0428 0.3311 11.00000 0.05 0.56 Q12 1 0.3669 0.1442 0.4103 11.00000 0.05 0.54 Q13 1 0.4709 0.0215 0.6460 11.00000 0.05 0.50 Q14 1 0.5244 0.0946 0.9939 11.00000 0.05 0.48 Q15 1 0.3807 0.0420 0.3370 11.00000 0.05 0.48 Q16 1 0.5288 0.1060 0.6632 11.00000 0.05 0.48 Q17 1 0.4713 0.0388 0.3442 11.00000 0.05 0.48 Q18 1 0.3806 0.0411 0.6581 11.00000 0.05 0.47 Q19 1 0.5752 0.0215 0.3330 11.00000 0.05 0.46 Q20 1 0.3567 0.1088 0.6081 11.00000 0.05 0.43 Q21 1 0.4255 0.1068 0.6609 11.00000 0.05 0.43 Q22 1 0.4735 0.0407 0.6483 11.00000 0.05 0.43 Q23 1 0.3429 0.0092 0.2391 11.00000 0.05 0.43 Q24 1 0.4225 0.0344 0.4272 11.00000 0.05 0.41 Q25 1 0.5286 0.0365 0.5737 11.00000 0.05 0.41 ; _shelxl_hkl_file ; 0 0 -444071.49 1456.10 0 0 -439801.33 1289.40 0 0 -445787.33 1500.38 0 0 -6 1030.22 206.04 0 0 -6 365.73 179.56 0 0 -814287.62 1186.84 0 0 -816741.91 1432.21 0 0 -817369.15 1440.35 0 0 -10 121.01 77.40 0 0 -10 -33.87 68.14 0 0 -12 8764.99 418.59 0 2 -4 -7.72 36.62 0 -2 -4 48.58 37.61 0 2 -4 69.43 64.33 0 -2 -4 52.93 70.88 0 2 -669241.41 6311.03 0 2 -664185.20 2168.64 0 -2 -664375.79 2193.71 0 -2 -671741.99 6522.16 0 2 -664868.53 2161.41 0 -2 -666371.28 6030.83 0 -2 8 183.74 67.79 0 2 -8 231.60 84.09 0 -2 -8 65.05 81.93 0 -2 -8 13.09 66.43 0 2 10 3910.29 434.18 0 -2 10 3874.06 548.48 0 2 -10 3255.44 423.60 0 -2 -10 4232.29 841.15 0 2 -10 4907.37 506.91 0 -2 12 60.90 97.52 0 2 12 87.09 71.38 0 2 -12 108.66 75.47 0 -2 -12 44.72 64.39 0 -4 -416387.96 564.17 0 -4 -417844.77 613.14 0 -4 -417518.93 618.78 0 4 -417656.76 629.77 0 -4 6 189.52 64.09 0 -4 -6 291.15 63.11 0 -4 -6 169.05 103.28 0 4 -6 278.32 119.52 0 -4 -6 465.22 129.92 0 -4 8 6165.18 740.07 0 4 -8 6272.21 748.31 0 4 -8 7449.91 670.08 0 -4 -8 7753.96 832.17 0 -4 -8 6496.27 702.58 0 -4 -8 7187.66 634.20 0 -4 10 29.59 56.43 0 -4 -10 112.75 91.86 0 -4 -10 37.80 62.13 0 4 -10 5.77 52.89 0 4 -10 -6.37 77.01 0 4 12 3354.59 430.43 0 -4 12 3347.69 859.46 0 -4 -12 3654.52 407.73 0 4 -12 2928.04 948.47 0 -6 4 16.43 26.27 0 -6 -4 48.20 67.40 0 6 -4 23.90 27.11 0 -6 -4 86.60 57.53 0 6 -4 58.59 62.19 0 -6 -4 -0.41 35.84 0 -6 6 2945.08 371.38 0 -6 -6 3419.11 390.81 0 -6 -6 2991.41 364.29 0 -6 -6 2925.19 300.28 0 6 -6 3019.05 448.34 0 6 -6 3337.91 366.03 0 -6 8 0.02 31.06 0 -6 -8 4.84 72.36 0 6 -8 -2.81 45.14 0 -6 -8 38.28 48.00 0 -6 -8 -21.79 65.89 0 6 -8 170.90 129.62 0 -6 10 671.38 202.62 0 -6 -10 669.05 123.29 0 6 -10 685.44 152.27 0 6 -10 364.62 89.82 0 -6 -10 671.87 119.45 0 6 12 6.42 51.80 0 -6 12 5.00 51.84 0 6 12 -48.85 77.88 0 6 -12 -4.22 81.13 0 -6 -12 41.43 88.16 0 -8 4 5790.33 361.55 0 -8 -4 6851.13 392.41 0 -8 -4 7129.40 403.32 0 8 -4 6898.15 416.72 0 -8 -4 6943.00 409.79 0 8 -4 8147.96 450.13 0 -8 6 26.98 22.78 0 -8 -6 -39.05 62.73 0 -8 -6 -2.00 44.88 0 -8 -6 17.94 40.83 0 8 -6 -17.43 79.99 0 8 -6 -21.91 47.45 0 -8 8 672.01 178.38 0 8 -8 643.56 145.22 0 -8 -8 606.10 129.72 0 -8 -8 633.53 189.61 0 8 -8 499.01 138.18 0 -8 -8 605.81 106.06 0 -8 10 42.96 57.03 0 8 10 19.66 36.74 0 -8 -10 20.73 56.63 0 -8 -10 19.15 60.04 0 8 -10 -32.80 38.56 0 8 -10 -61.99 76.24 0 8 12 80.95 58.00 0 8 12 75.52 81.66 0 -8 12 84.75 75.96 0 8 -12 0.12 79.03 0 -10 4 12.41 38.50 0 -10 -4 16.87 31.87 0 -10 -4 38.39 41.66 0 10 -4 -0.79 72.72 0 10 -4 -10.83 27.47 0 -10 612591.34 600.25 0 10 -614460.84 701.91 0 -10 -614627.14 674.97 0 -10 -615486.27 704.90 0 -10 -613105.15 634.79 0 10 -614118.02 643.59 0 -10 8 47.05 50.04 0 10 -8 63.18 90.35 0 -10 -8 15.19 48.47 0 -10 -8 13.14 64.87 0 -10 -8 -0.81 40.78 0 10 -8 -12.58 41.85 0 10 10 680.39 288.64 0 -10 10 825.62 187.22 0 10 -10 926.75 215.46 0 -10 -10 862.20 233.79 0 10 12 34.78 95.53 0 -10 12 50.55 50.88 0 10 -12 -26.60 93.91 0 -12 413205.37 780.66 0 12 412497.74 673.60 0 -12 -414477.18 555.97 0 -12 -415089.21 539.38 0 12 -415620.38 525.52 0 -12 6 181.32 101.35 0 12 -6 66.89 50.65 0 12 -6 115.62 149.15 0 -12 8 6765.67 557.18 0 12 -8 4118.68 501.47 0 -12 -8 4768.23 460.13 0 12 -8 5301.44 714.42 0 -12 -8 4626.88 469.39 0 12 10 54.70 47.90 0 -12 10 -0.88 84.74 0 12 10 3.23 55.17 0 12 -10 -25.76 91.34 0 -12 -10 -29.98 57.67 0 -12 12 3793.40 1154.22 0 12 12 4277.22 702.17 0 12 -12 4734.36 404.61 0 14 282050.43 7022.56 0 -14 276492.08 2485.21 0 14 277923.17 6643.68 0 14 -269264.44 2186.55 0 -14 -283422.98 7127.55 0 14 -281528.12 6968.91 0 -14 4 65.21 66.40 0 14 4 148.58 33.66 0 14 -4 37.81 30.36 0 14 -4 283.02 248.89 0 -14 -4 146.16 91.53 0 -14 -4 200.31 53.44 0 14 654350.61 2301.58 0 -14 651050.16 2276.56 0 -14 -651673.72 2224.62 0 14 -648745.75 2047.97 0 14 -654203.00 2339.21 0 -14 -646883.71 2042.16 0 14 8 69.14 73.10 0 -14 8 29.16 54.32 0 -14 -8 79.26 61.75 0 14 -8 20.73 23.23 0 14 -8 34.13 38.30 0 14 10 2072.21 637.11 0 14 10 1896.07 534.42 0 -14 10 2395.15 521.12 0 14 -10 2610.76 406.42 0 -14 -10 2189.34 432.64 0 -14 12 71.95 77.08 0 14 12 19.46 76.94 0 14 -12 104.46 166.44 0 16 2 43.89 25.66 0 -16 2 31.11 98.48 0 16 2 13.49 28.75 0 16 -2 -63.94 171.32 0 16 -2 18.91 31.31 0 -16 -2 -42.09 76.84 0 -16 447439.00 1628.38 0 16 447475.13 1583.65 0 16 -446723.32 1537.83 0 -16 -444869.42 1514.60 0 -16 -440493.47 1409.10 0 -16 6 89.25 86.08 0 16 6 93.02 40.69 0 -16 -6 27.18 125.25 0 -16 -6 108.16 60.14 0 16 -6 37.21 38.38 0 16 -6 62.50 81.78 0 -16 814294.07 1180.77 0 16 814718.49 1090.92 0 16 816146.99 1246.88 0 -16 -811488.36 904.37 0 16 -812299.93 969.88 0 16 10 28.30 41.14 0 -16 10 20.33 69.26 0 16 10 32.63 32.11 0 16 -10 77.60 164.85 0 -16 -10 26.84 65.08 0 -16 12 4793.74 833.16 0 16 12 4269.68 992.06 0 16 -12 4972.89 365.11 0 -18 0 503.14 304.38 0 18 0 902.87 406.65 0 18 0 297.02 213.19 0 18 245079.83 1502.45 0 18 248245.70 1544.60 0 -18 243586.05 1470.86 0 18 -249558.65 1664.71 0 -18 -251131.09 1721.19 0 18 -242635.04 1378.19 0 -18 4 41.98 126.62 0 18 4 149.68 46.37 0 18 4 24.07 36.46 0 -18 -4 59.53 57.62 0 18 -4 47.16 121.42 0 18 -4 29.25 27.97 0 18 623221.25 1355.94 0 18 621754.50 1228.01 0 -18 621343.18 1316.57 0 18 -620702.18 1251.81 0 -18 -620574.73 1199.32 0 18 -619396.70 1070.39 0 18 8 40.33 36.94 0 -18 8 101.56 80.67 0 18 8 55.69 65.22 0 18 -8 71.72 71.36 0 -18 -8 24.02 36.61 0 18 10 6003.71 1088.74 0 -18 10 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289.77 18 -10 -2 1010.75 290.31 18 -10 4 116.88 64.46 -18 10 4 121.36 140.81 -18 -10 4 37.66 40.90 18 10 4 97.94 87.73 -18 -10 -4 152.02 84.04 18 -10 -4 140.88 103.83 -18 10 -4 135.84 173.54 18 10 -4 45.75 85.10 -18 -10 -4 -14.79 106.25 -18 -10 6 373.32 162.96 18 -10 6 444.10 179.03 18 10 6 546.65 199.49 -18 10 6 219.68 136.59 18 -10 -6 389.68 129.90 18 10 -6 352.27 141.44 -18 10 -6 191.07 139.59 18 12 0 641.24 228.70 18 -12 0 531.79 149.43 -18 12 0 526.42 205.59 -18 -12 0 532.97 209.04 18 -12 2 844.21 277.81 18 12 2 1007.55 412.37 -18 12 2 862.10 264.71 -18 -12 2 939.87 250.84 -18 12 -2 868.34 274.81 18 -12 -2 893.66 241.47 18 12 -2 861.93 321.49 -18 -12 -2 768.75 234.14 -18 -12 -2 775.55 218.19 -18 -12 4 219.32 148.32 18 -12 4 269.65 112.78 -18 12 4 288.15 210.03 18 12 4 321.42 161.95 -18 12 -4 221.32 185.85 -18 -12 -4 314.46 118.44 18 -12 -4 316.75 87.02 -18 -12 -4 373.69 178.72 18 12 -4 317.50 153.65 18 12 6 1718.38 488.02 -18 12 6 1586.10 291.86 -18 -12 6 1649.60 298.05 18 -12 6 1417.79 411.74 18 12 -6 1317.73 337.52 18 -12 -6 1261.20 302.33 -18 12 -6 1467.30 298.81 -18 -14 0 4453.10 638.05 18 14 0 4739.97 665.50 -18 14 0 4373.63 672.77 18 -14 0 4421.27 598.75 18 14 2 75.82 62.34 -18 14 2 -39.87 163.93 -18 -14 2 7.84 99.69 18 -14 2 180.78 54.77 -18 14 -2 89.84 200.89 -18 -14 -2 169.83 62.63 -18 -14 -2 49.13 129.91 18 14 -2 170.23 80.18 18 -14 -2 117.45 79.56 -18 -14 4 1386.21 249.35 18 -14 4 991.43 260.48 18 14 4 1286.43 531.03 -18 14 4 1463.05 344.55 18 14 -4 1211.79 405.78 18 -14 -4 1398.81 209.31 -18 14 -4 1199.97 278.71 18 14 6 588.54 220.07 18 -14 6 558.91 218.30 -18 -14 6 671.12 231.39 -18 14 6 363.47 208.89 -18 14 -6 258.40 152.18 18 -14 -6 367.31 188.45 18 14 -6 557.66 206.47 -18 -16 0 464.41 187.31 18 -16 0 414.36 150.37 -18 16 0 389.59 264.68 18 16 0 643.12 204.83 -18 16 2 2676.63 343.17 18 16 2 3165.19 853.36 18 -16 2 2588.06 599.49 -18 -16 2 2525.44 295.83 18 -16 -2 2550.79 736.64 -18 16 -2 2738.78 317.36 18 16 -2 2596.72 651.34 -18 -16 -2 2241.90 527.44 -18 -16 -2 2666.21 355.81 -18 16 4 260.85 187.97 18 -16 4 346.52 104.35 18 16 4 336.45 137.93 -18 16 -4 297.23 225.92 18 -16 -4 545.15 151.44 18 16 -4 506.55 221.98 -18 -18 0 2020.90 364.66 -18 18 0 1943.74 436.06 18 18 0 2072.23 368.93 18 -18 0 2066.96 317.72 -18 18 2 674.70 258.03 18 18 2 744.11 251.40 -18 -18 2 601.36 179.58 18 -18 2 567.99 209.14 18 18 -2 905.81 306.77 -18 -18 -2 515.11 174.83 18 -18 -2 694.97 156.34 -18 18 -2 719.36 286.95 -18 -18 -2 588.25 186.69 -18 18 4 2213.55 414.36 -18 -18 4 1689.71 268.13 18 -18 4 1208.36 445.02 18 18 4 1903.80 742.45 18 18 -4 1742.03 264.44 -18 18 -4 1805.42 365.24 18 -18 -4 1377.49 386.71 18 20 0 3.95 138.36 18 -20 0 50.37 45.97 -18 20 0 313.59 306.08 -18 -20 0 63.52 105.85 -18 -20 2 1091.03 213.18 -18 20 2 1492.36 343.44 18 20 2 1740.58 294.02 18 20 -2 1359.41 239.24 -18 20 -2 1217.70 258.84 18 -20 -2 1373.55 304.18 -18 -20 -2 1197.03 228.62 -18 -20 4 501.49 175.75 18 -20 4 592.77 198.33 18 20 4 699.50 204.95 -18 20 4 581.59 201.25 18 20 -4 445.03 156.76 18 -20 -4 423.19 203.35 -18 -20 -4 573.81 157.44 -18 20 -4 656.83 279.84 -18 22 0 -10.69 163.34 18 22 0 -27.11 131.03 -18 -22 0 -26.67 96.20 18 -22 0 22.60 61.99 18 22 2 649.26 277.92 -18 22 2 518.03 262.67 -18 -22 2 592.27 193.30 18 -22 -2 433.45 136.15 -18 -22 -2 479.42 152.64 -18 22 -2 451.72 274.36 18 22 -2 582.49 190.46 18 22 4 435.62 217.75 -18 -22 4 113.03 99.36 18 -22 4 208.73 119.67 -18 22 4 204.88 136.35 18 22 -4 215.74 125.78 18 -22 -4 68.31 86.70 -18 22 -4 127.93 136.25 -18 -22 -4 282.81 116.80 -18 -24 0 591.16 161.06 18 -24 0 795.02 141.66 18 24 0 870.89 234.06 -18 24 0 986.44 290.82 -18 -24 2 126.63 119.42 -18 24 2 76.07 156.65 18 24 2 47.04 133.59 18 24 -2 20.75 124.89 18 -24 -2 45.27 51.96 -18 24 -2 212.63 226.13 -18 -24 -2 92.15 96.79 18 -24 4 281.57 130.81 -18 24 4 231.57 157.86 18 24 4 352.18 201.65 -18 -24 4 235.13 135.20 -18 -24 -4 126.78 86.47 18 -24 -4 275.35 95.87 -18 24 -4 320.48 255.89 18 24 -4 372.78 173.93 18 26 0 600.87 259.76 -18 26 0 580.38 272.21 18 -26 0 552.90 196.00 -18 26 2 538.60 252.42 18 26 2 432.13 194.73 -18 -26 2 235.00 118.03 18 26 -2 385.95 239.21 -18 26 -2 260.25 247.24 18 -26 -2 283.68 113.12 18 26 4 52.59 140.92 -18 26 4 199.15 178.75 -18 -26 4 132.15 96.22 18 -26 4 63.48 43.82 18 26 -4 161.73 131.55 -18 -26 -4 173.88 106.21 18 -26 -4 270.97 126.35 -18 26 -4 74.60 135.27 18 28 0 1269.91 475.07 -18 28 0 1325.65 308.51 -18 28 2 745.60 272.52 18 28 2 776.10 335.78 -18 -28 2 504.87 164.33 18 28 -2 787.81 258.67 -18 28 -2 612.48 264.25 18 -28 -2 787.89 148.91 18 30 0 1456.06 289.17 -18 30 0 1280.71 335.96 -18 30 2 19.61 134.99 18 30 2 20.25 151.91 -18 30 -2 22.13 130.26 18 -30 -2 8.16 64.11 18 30 -2 -29.36 114.72 18 32 0 415.57 216.63 -18 32 0 238.07 213.54 -19 1 1 2866.87 399.60 19 1 1 2546.19 581.39 -19 -1 1 3134.65 395.04 19 -1 1 2494.21 666.89 -19 -1 -1 3044.17 429.49 -19 1 -1 2961.51 376.29 19 -1 -1 2007.20 556.63 19 1 -1 2284.43 651.97 -19 1 3 383.01 181.06 19 1 3 361.27 136.10 19 -1 3 309.20 116.90 -19 -1 3 166.96 153.61 -19 1 -3 279.77 189.43 19 1 -3 603.21 183.76 19 -1 -3 406.93 195.18 -19 -1 -3 473.02 222.10 -19 -1 5 857.66 224.52 19 1 5 1175.43 347.83 19 -1 5 1034.65 355.55 -19 1 5 1104.88 231.06 19 1 -5 1132.27 326.72 19 -1 -5 1119.58 351.45 -19 -1 -5 678.85 205.78 -19 1 -5 882.77 243.76 19 -3 1 881.27 159.04 -19 3 1 1061.14 283.03 19 3 1 915.50 216.58 -19 -3 1 544.06 217.86 19 -3 -1 775.37 205.71 -19 3 -1 637.24 234.93 -19 -3 -1 631.05 224.07 19 3 -1 847.73 260.08 -19 -3 3 733.07 243.20 19 -3 3 833.76 190.83 19 3 3 838.05 199.10 -19 3 3 643.30 179.59 -19 -3 -3 662.00 236.21 -19 3 -3 619.07 212.54 19 -3 -3 651.32 155.85 19 3 -3 533.64 188.73 19 3 5 693.89 262.00 -19 -3 5 799.11 258.62 19 -3 5 806.82 273.05 19 3 5 750.84 262.26 -19 3 5 811.75 211.08 19 3 -5 936.84 299.79 19 -3 -5 855.54 199.60 -19 -3 -5 631.72 232.48 -19 3 -5 590.05 240.62 19 -5 1 1119.96 339.58 -19 -5 1 1284.29 225.05 19 5 1 1331.78 380.20 -19 5 1 1617.18 308.70 19 5 -1 1332.33 381.01 19 -5 -1 1121.36 189.32 -19 -5 -1 1304.70 253.02 -19 5 -1 1657.79 344.70 -19 5 3 492.38 211.71 19 -5 3 423.63 132.88 19 5 3 411.12 166.08 -19 -5 3 343.04 239.23 19 -5 -3 501.00 180.80 19 5 -3 537.91 157.50 -19 -5 -3 398.06 213.55 -19 5 -3 448.84 243.87 -19 -5 5 150.93 124.39 19 -5 5 324.36 101.37 19 5 5 300.37 135.38 -19 5 5 322.27 200.61 -19 5 -5 86.38 122.97 19 -5 -5 304.17 142.01 19 5 -5 178.92 80.42 -19 7 1 186.58 188.81 19 -7 1 222.01 132.01 19 7 1 203.12 76.98 -19 -7 1 30.93 114.81 19 7 -1 100.07 80.06 -19 7 -1 358.74 220.29 -19 -7 -1 205.28 135.50 19 -7 -1 82.09 80.15 19 -7 3 383.58 152.67 -19 -7 3 201.29 167.32 -19 7 3 357.61 235.25 19 7 3 394.65 147.37 19 7 -3 391.09 124.13 -19 7 -3 398.53 201.09 -19 -7 -3 252.58 197.34 19 -7 -3 329.73 140.78 19 7 5 82.26 89.38 -19 7 5 129.87 171.55 -19 -7 5 55.99 160.65 19 -7 5 198.92 66.06 -19 7 -5 182.62 185.34 19 -7 -5 107.85 109.66 19 7 -5 98.79 96.83 -19 -9 1 16.71 107.95 -19 9 1 17.55 129.18 19 9 1 18.63 87.57 19 -9 1 88.18 91.34 19 9 -1 -77.87 84.93 -19 9 -1 96.87 153.81 -19 -9 -1 -43.20 128.60 19 -9 -1 17.57 49.74 -19 9 3 109.46 137.42 -19 -9 3 56.22 109.56 19 -9 3 192.64 75.10 19 9 3 328.86 145.10 19 -9 -3 214.74 117.21 -19 -9 -3 164.12 129.83 19 9 -3 236.33 83.89 -19 9 -3 278.66 221.82 19 -9 5 335.93 108.68 19 9 5 421.37 140.03 -19 9 5 283.85 172.94 -19 -9 5 333.76 149.16 19 -9 -5 347.53 111.39 19 9 -5 323.66 112.73 -19 9 -5 443.65 256.11 -19 -11 1 1610.30 242.48 19 11 1 1564.39 636.54 -19 11 1 1744.89 325.94 19 -11 1 1438.88 465.72 -19 11 -1 1971.85 353.93 -19 -11 -1 1475.07 262.86 19 -11 -1 1512.37 409.71 19 11 -1 1592.23 509.95 19 11 3 117.49 126.79 -19 11 3 113.28 214.59 -19 -11 3 43.99 99.01 19 11 -3 -18.18 98.19 -19 -11 -3 142.57 125.25 -19 11 -3 -40.06 138.05 19 -11 -3 67.11 76.91 -19 11 5 286.38 161.64 -19 -11 5 143.23 114.79 19 -11 5 350.26 113.81 19 11 5 373.56 155.67 -19 11 -5 384.01 181.57 19 -11 -5 368.96 164.75 19 11 -5 488.38 185.11 19 -13 1 1053.63 300.94 19 13 1 1044.82 403.56 -19 13 1 1264.24 310.19 -19 -13 1 867.53 241.26 -19 13 -1 1151.83 309.77 19 13 -1 1025.22 357.66 19 -13 -1 1132.14 275.49 -19 -13 -1 1037.96 235.05 19 13 3 751.33 210.89 -19 13 3 570.17 261.39 -19 -13 3 565.94 185.06 19 13 -3 537.44 199.00 19 -13 -3 585.67 167.72 -19 13 -3 533.22 267.22 -19 -13 5 790.17 226.21 19 -13 5 724.84 256.73 19 13 5 1007.22 235.75 -19 13 5 840.26 223.38 19 -13 -5 812.24 327.27 19 13 -5 886.30 369.47 -19 13 -5 667.62 279.04 19 -15 1 1884.77 330.30 19 15 1 1749.68 533.01 -19 15 1 1604.48 349.41 -19 -15 1 1994.06 296.45 19 15 -1 1544.19 547.65 19 -15 -1 1628.21 219.45 -19 15 -1 1701.65 333.33 -19 -15 -1 1381.60 293.70 19 15 3 587.03 218.64 -19 15 3 565.85 249.55 -19 -15 3 355.60 142.83 19 -15 -3 383.68 201.61 -19 15 -3 239.50 229.68 19 15 -3 386.88 191.43 19 17 1 1870.75 580.61 -19 17 1 2019.17 421.23 -19 -17 1 1476.11 239.11 19 -17 1 1625.96 411.09 19 17 -1 2051.18 309.02 -19 17 -1 2070.63 351.60 19 -17 -1 2307.21 265.79 -19 -17 -1 2053.25 305.52 19 17 3 642.92 284.17 -19 -17 3 619.21 211.79 -19 17 3 510.66 236.55 19 -17 -3 731.14 173.12 -19 17 -3 562.81 265.44 19 17 -3 569.56 202.34 -19 19 1 324.88 250.69 19 -19 1 265.41 126.71 19 19 1 298.47 178.48 -19 -19 1 268.43 173.48 19 -19 -1 299.05 103.32 19 19 -1 356.43 205.27 -19 19 -1 445.27 242.17 19 19 3 1307.43 266.64 -19 -19 3 1118.74 219.92 -19 19 3 1056.20 311.07 19 -19 -3 833.86 232.77 19 19 -3 857.57 226.81 -19 19 -3 981.66 288.26 -19 21 1 144.73 171.69 19 21 1 278.21 146.17 -19 -21 1 226.67 136.60 19 21 -1 357.61 213.33 -19 21 -1 75.33 150.69 19 -21 -1 325.23 135.03 -19 21 3 442.81 168.63 -19 -21 3 479.87 175.84 19 21 3 786.16 259.97 -19 21 -3 529.55 229.25 19 -21 -3 556.49 170.67 19 21 -3 377.83 167.18 -19 23 1 427.13 241.16 -19 -23 1 317.57 170.13 19 23 1 449.42 165.44 19 -23 -1 399.38 104.77 19 23 -1 412.91 200.36 -19 23 -1 379.01 205.66 -19 -23 3 95.72 54.16 -19 23 3 119.70 141.37 19 23 3 112.86 83.19 19 23 -3 287.20 158.62 19 -23 -3 166.42 90.30 -19 23 -3 194.47 208.31 19 25 1 208.66 178.16 -19 25 1 275.94 213.60 -19 25 -1 448.56 264.27 19 25 -1 145.39 106.21 19 27 1 461.54 243.59 -19 27 1 366.26 218.58 -19 27 -1 157.34 153.75 19 -27 -1 384.87 146.26 19 27 -1 453.39 196.27 20 0 0 5880.51 472.29 -20 0 0 6803.37 537.87 20 0 2 12.55 52.24 -20 0 2 -27.12 137.13 -20 0 -2 60.11 144.02 20 0 -2 22.19 62.02 -20 0 4 1255.91 292.53 20 0 -4 1100.58 338.12 -20 0 -4 835.35 224.53 20 -2 0 57.31 67.00 20 2 0 163.96 115.82 -20 2 0 -22.76 154.99 -20 -2 0 104.74 150.62 20 2 2 1086.70 383.94 20 -2 2 979.65 297.21 -20 -2 2 1116.07 283.04 -20 2 2 1290.40 324.60 20 -2 -2 638.21 245.72 -20 2 -2 735.62 233.83 20 2 -2 839.94 267.83 -20 -2 -2 624.36 255.08 20 2 4 31.06 78.86 -20 -2 4 26.40 118.73 -20 2 4 87.52 129.46 20 2 -4 14.19 43.61 20 -2 -4 53.75 78.13 -20 -2 -4 -37.54 122.55 -20 2 -4 -2.02 134.09 -20 4 0 2683.51 397.32 20 -4 0 2085.44 590.73 -20 -4 0 2584.50 363.03 20 4 0 2441.99 256.06 -20 4 2 79.60 126.82 20 4 2 -3.48 79.10 20 -4 2 6.93 56.56 -20 -4 2 137.13 170.60 20 -4 -2 132.52 113.35 20 4 -2 47.91 55.74 -20 -4 -2 137.44 139.40 -20 4 -2 73.60 158.09 -20 -4 4 494.51 193.90 20 4 4 632.50 159.58 -20 4 4 388.30 173.00 20 -4 -4 532.95 180.39 -20 4 -4 484.83 244.88 -20 -4 -4 289.49 177.22 20 4 -4 426.31 203.30 20 -6 0 -24.80 45.41 20 6 0 57.21 52.36 -20 -6 0 74.43 131.08 -20 6 0 35.70 146.49 20 -6 2 278.95 124.44 -20 6 2 230.44 183.99 20 6 2 353.00 184.33 -20 -6 2 359.36 225.69 20 -6 -2 248.08 146.69 -20 -6 -2 132.07 137.73 -20 6 -2 263.00 225.23 20 6 -2 238.16 97.25 -20 6 4 27.03 117.52 20 6 4 102.92 93.07 -20 -6 4 115.71 147.08 -20 6 -4 137.60 185.78 20 6 -4 34.56 59.49 20 -6 -4 80.48 110.60 -20 8 0 116.43 148.83 -20 -8 0 36.01 122.93 20 8 0 53.97 71.46 20 -8 0 37.56 48.53 20 -8 2 76.96 67.20 -20 8 2 81.14 134.35 20 8 2 5.54 86.70 -20 -8 2 23.88 125.76 -20 -8 -2 -50.30 123.57 -20 8 -2 89.54 152.37 20 -8 -2 29.41 28.68 20 8 -2 49.95 62.73 20 8 4 160.82 74.67 -20 -8 4 89.60 151.17 -20 8 4 83.42 121.07 20 8 -4 19.83 53.92 20 -8 -4 153.51 119.39 -20 8 -4 86.11 136.88 20 10 0 49.50 74.02 -20 10 0 104.32 144.15 -20 -10 0 119.39 126.85 20 -10 0 -18.78 76.53 20 10 2 242.80 125.73 20 -10 2 202.66 94.47 -20 -10 2 233.84 151.61 -20 10 2 301.59 181.35 20 -10 -2 196.81 88.97 20 10 -2 274.53 151.31 -20 10 -2 252.13 202.79 -20 -10 -2 334.46 175.74 20 -12 0 2659.01 259.91 20 12 0 2832.54 308.38 -20 12 0 2935.35 401.18 -20 -12 0 2689.81 374.27 20 12 2 36.58 49.09 -20 12 2 221.75 141.73 -20 -12 2 113.42 123.44 20 -12 2 43.75 59.91 -20 12 -2 46.87 148.81 -20 -12 -2 36.53 118.60 20 12 -2 76.37 88.62 20 -12 -2 98.91 105.06 20 14 0 140.95 90.45 -20 14 0 117.03 166.71 20 -14 0 142.72 116.24 -20 -14 0 33.82 109.88 -20 -14 2 1644.89 277.94 -20 14 2 1363.20 297.93 20 14 2 1558.41 415.65 20 14 -2 1358.90 394.13 20 -14 -2 1141.77 330.71 -20 14 -2 1537.93 330.15 -20 -16 0 2934.31 342.89 20 -16 0 2921.60 248.23 -20 16 0 2981.90 409.18 20 16 0 3427.33 326.89 -20 -16 2 -12.29 97.32 20 16 2 -48.31 105.82 -20 16 2 65.16 141.82 20 -16 -2 18.28 48.53 -20 16 -2 18.11 138.89 20 16 -2 42.27 58.15 20 -18 0 2.07 61.00 20 18 0 97.35 118.49 -20 -18 0 46.10 105.28 -20 18 0 26.79 144.25 20 18 2 1111.83 430.55 -20 -18 2 1216.44 243.51 -20 18 2 1164.74 285.14 20 -18 -2 1395.62 196.79 -20 18 -2 1363.50 325.11 20 18 -2 1396.70 221.86 20 20 0 364.65 163.74 -20 20 0 194.50 206.19 20 -20 0 333.44 140.72 21 -1 1 1362.66 356.04 21 1 1 1357.40 507.85 -21 -1 1 1380.28 275.76 -21 1 1 1659.59 329.11 21 1 -1 1328.91 302.11 21 -1 -1 1266.90 422.33 -21 -1 -1 1615.68 343.03 -21 1 -1 1376.87 308.58 21 3 1 589.14 160.57 -21 3 1 595.64 237.24 21 -3 1 535.40 209.15 -21 -3 1 643.28 253.12 21 -3 -1 553.25 149.40 21 3 -1 689.10 208.26 -21 3 -1 563.61 207.69 -21 -3 -1 803.22 304.77 21 5 1 542.49 240.97 -21 5 1 621.54 209.20 21 -5 1 422.28 164.42 -21 -5 1 342.84 183.52 21 -5 -1 455.61 177.75 21 5 -1 471.26 162.09 -21 5 -1 372.60 207.23 -21 -5 -1 246.70 189.59 -21 7 1 66.38 137.08 21 7 1 -7.50 103.96 21 -7 1 1.57 67.57 -21 -7 1 214.24 181.98 21 7 -1 62.95 74.27 21 -7 -1 145.31 117.63 -21 7 -1 -8.00 144.06 -21 -7 -1 64.31 126.64 ; loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 1/4-X,1/4+Y,1/4+Z 3 1/4+X,1/4-Y,1/4+Z 4 1/2-X,-Y,1/2+Z 5 +X,1/2+Y,1/2+Z 6 1/4-X,3/4+Y,3/4+Z 7 1/4+X,3/4-Y,3/4+Z 8 1/2-X,1/2-Y,+Z 9 1/2+X,+Y,1/2+Z 10 3/4-X,1/4+Y,3/4+Z 11 3/4+X,1/4-Y,3/4+Z 12 -X,-Y,+Z 13 1/2+X,1/2+Y,+Z 14 3/4-X,3/4+Y,1/4+Z 15 3/4+X,3/4-Y,1/4+Z 16 -X,1/2-Y,1/2+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_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.47634(2) 0.03142(2) 0.49593(5) 0.04174(15) Uani 1 16 d . . . As1 As 0.57343(6) 0.04274(2) 0.66089(11) 0.0361(2) Uani 1 16 d . . . Cl1 Cl 0.3776(2) 0.02258(10) 0.3374(4) 0.0669(9) Uani 1 16 d . . . Cl2 Cl 0.3749(5) 0.10550(17) 0.5153(10) 0.137(3) Uani 1 16 d . . . Cl3 Cl 0.1988(5) 0.09626(15) 0.5463(8) 0.113(2) Uani 1 16 d . . . N1 N 0.4709(8) 0.0829(3) 1.0037(18) 0.068(3) Uani 1 16 d . . . N2 N 0.7108(8) -0.0295(2) 0.7645(16) 0.060(3) Uani 1 16 d . . . C1 C 0.5365(7) 0.0542(2) 0.8396(13) 0.040(2) Uani 1 16 d . . . C2 C 0.5645(8) 0.0354(2) 0.9375(13) 0.042(3) Uani 1 16 d . . . C3 C 0.6150(6) 0.0118(2) 0.8890(11) 0.039(2) Uani 1 16 d . . . C4 C 0.6304(6) 0.01200(19) 0.7485(12) 0.0352(19) Uani 1 16 d . . . C5 C 0.6540(7) 0.0695(2) 0.6056(12) 0.039(2) Uani 1 16 d . . . C6 C 0.4924(8) 0.0775(3) 0.8746(16) 0.055(3) Uani 1 16 d . . . C7 C 0.4987(12) 0.0652(4) 1.0983(17) 0.071(4) Uani 1 16 d . . . C8 C 0.5427(10) 0.0408(3) 1.0720(14) 0.058(3) Uani 1 16 d . . . C9 C 0.6779(8) -0.0087(3) 0.6924(13) 0.048(3) Uani 1 16 d . . . C10 C 0.6946(10) -0.0301(3) 0.8956(17) 0.062(4) Uani 1 16 d . . . C11 C 0.6460(9) -0.0097(3) 0.9660(14) 0.056(3) Uani 1 16 d . . . C12 C 0.6433(7) 0.0844(3) 0.4855(15) 0.051(3) Uani 1 16 d . . . C13 C 0.7006(9) 0.1041(3) 0.4450(18) 0.062(4) Uani 1 16 d . . . C14 C 0.7688(8) 0.1086(3) 0.5237(17) 0.060(4) Uani 1 16 d . . . C15 C 0.7797(9) 0.0937(3) 0.6429(18) 0.061(3) Uani 1 16 d . . . C16 C 0.7227(7) 0.0742(3) 0.6843(14) 0.051(3) Uani 1 16 d . . . C17 C 0.2984(19) 0.0873(9) 0.587(4) 0.170(17) Uani 1 16 d . . . H6 H 0.47681 0.09003 0.80692 0.0657 Uiso 1 16 calc R . . H7 H 0.48793 0.06962 1.18863 0.0849 Uiso 1 16 calc R . . H8 H 0.55697 0.02844 1.14154 0.0692 Uiso 1 16 calc R . . H9 H 0.68768 -0.00816 0.59935 0.0571 Uiso 1 16 calc R . . H10 H 0.71631 -0.04482 0.94625 0.0742 Uiso 1 16 calc R . . H11 H 0.63612 -0.01098 1.05885 0.0673 Uiso 1 16 calc R . . H12 H 0.59761 0.08107 0.43194 0.0617 Uiso 1 16 calc R . . H13 H 0.69304 0.1143 0.36518 0.0748 Uiso 1 16 calc R . . H14 H 0.80769 0.12174 0.49646 0.0715 Uiso 1 16 calc R . . H15 H 0.82597 0.09679 0.69551 0.0738 Uiso 1 16 calc R . . H16 H 0.73016 0.06431 0.76481 0.0610 Uiso 1 16 calc R . . H17A H 0.30424 0.08905 0.68496 0.2035 Uiso 1 16 calc R . . H17B H 0.30603 0.06759 0.56483 0.2035 Uiso 1 16 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 0.0461(2) 0.0411(2) 0.0380(2) -0.00401(17) -0.00529(18) 0.00329(17) As1 0.0407(5) 0.0322(6) 0.0355(5) -0.0013(4) -0.0026(5) 0.0018(4) Cl1 0.0610(19) 0.099(3) 0.0411(16) -0.0145(18) -0.0170(15) -0.0011(17) Cl2 0.145(6) 0.119(5) 0.148(7) -0.030(4) 0.002(5) 0.013(5) Cl3 0.115(4) 0.107(4) 0.116(5) -0.018(4) -0.006(4) -0.021(4) N1 0.085(8) 0.053(6) 0.064(7) 0.007(6) 0.022(7) -0.010(8) N2 0.070(7) 0.040(6) 0.070(8) 0.012(5) -0.016(6) 0.001(6) C1 0.035(5) 0.040(6) 0.045(6) -0.002(4) 0.010(5) -0.003(5) C2 0.049(6) 0.036(6) 0.042(6) -0.008(4) 0.005(5) -0.007(4) C3 0.038(5) 0.040(6) 0.040(6) -0.005(4) -0.005(4) 0.003(4) C4 0.043(5) 0.026(4) 0.036(5) -0.001(3) -0.006(5) -0.000(4) C5 0.049(6) 0.025(5) 0.043(6) -0.000(4) 0.005(5) -0.001(4) C6 0.052(7) 0.047(7) 0.065(9) 0.003(5) 0.008(6) -0.004(6) C7 0.084(10) 0.073(10) 0.055(8) -0.009(9) 0.029(8) -0.025(8) C8 0.074(9) 0.062(8) 0.037(6) -0.021(7) 0.013(6) -0.002(6) C9 0.053(6) 0.040(6) 0.050(7) -0.010(5) -0.009(5) -0.002(5) C10 0.076(9) 0.048(8) 0.062(9) 0.017(6) -0.022(8) 0.008(7) C11 0.069(8) 0.052(7) 0.048(7) -0.001(6) -0.016(6) 0.006(6) C12 0.048(6) 0.057(7) 0.050(7) 0.002(5) -0.007(6) 0.015(6) C13 0.064(8) 0.040(7) 0.082(11) 0.000(6) 0.005(7) 0.032(7) C14 0.051(7) 0.052(7) 0.076(10) -0.008(5) 0.018(6) 0.009(7) C15 0.054(8) 0.063(9) 0.067(9) -0.013(6) -0.007(7) 0.001(7) C16 0.053(7) 0.053(7) 0.046(7) -0.010(5) -0.002(5) 0.001(6) C17 0.12(2) 0.20(3) 0.19(3) 0.03(2) 0.02(2) 0.13(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; As As 0.0499 2.0058 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Au Au -2.0133 8.8022 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 As1 Au1 Cl1 176.85(12) yes . . . Au1 As1 C1 118.8(3) yes . . . Au1 As1 C4 117.8(3) yes . . . Au1 As1 C5 115.2(4) yes . . . C1 As1 C4 87.5(5) yes . . . C1 As1 C5 106.8(5) yes . . . C4 As1 C5 107.1(4) yes . . . C6 N1 C7 116.9(14) yes . . . C9 N2 C10 117.1(12) yes . . . As1 C1 C2 110.3(8) yes . . . As1 C1 C6 128.4(10) yes . . . C2 C1 C6 121.2(12) yes . . . C1 C2 C3 116.6(11) yes . . . C1 C2 C8 117.1(12) yes . . . C3 C2 C8 126.3(12) yes . . . C2 C3 C4 114.5(10) yes . . . C2 C3 C11 126.5(11) yes . . . C4 C3 C11 119.0(10) yes . . . As1 C4 C3 111.0(7) yes . . . As1 C4 C9 129.4(9) yes . . . C3 C4 C9 119.6(10) yes . . . As1 C5 C12 119.6(9) yes . . . As1 C5 C16 120.6(9) yes . . . C12 C5 C16 119.8(11) yes . . . N1 C6 C1 122.2(13) yes . . . N1 C7 C8 124.8(15) yes . . . C2 C8 C7 117.6(13) yes . . . N2 C9 C4 123.1(13) yes . . . N2 C10 C11 125.0(14) yes . . . C3 C11 C10 116.1(12) yes . . . C5 C12 C13 120.2(13) yes . . . C12 C13 C14 119.6(15) yes . . . C13 C14 C15 120.2(13) yes . . . C14 C15 C16 120.4(13) yes . . . C5 C16 C15 119.7(13) yes . . . Cl2 C17 Cl3 119(2) yes . . . N1 C6 H6 118.899 no . . . C1 C6 H6 118.898 no . . . N1 C7 H7 117.592 no . . . C8 C7 H7 117.604 no . . . C2 C8 H8 121.236 no . . . C7 C8 H8 121.208 no . . . N2 C9 H9 118.393 no . . . C4 C9 H9 118.465 no . . . N2 C10 H10 117.493 no . . . C11 C10 H10 117.497 no . . . C3 C11 H11 121.928 no . . . C10 C11 H11 121.929 no . . . C5 C12 H12 119.893 no . . . C13 C12 H12 119.897 no . . . C12 C13 H13 120.207 no . . . C14 C13 H13 120.203 no . . . C13 C14 H14 119.890 no . . . C15 C14 H14 119.898 no . . . C14 C15 H15 119.764 no . . . C16 C15 H15 119.793 no . . . C5 C16 H16 120.153 no . . . C15 C16 H16 120.126 no . . . Cl2 C17 H17A 107.626 no . . . Cl2 C17 H17B 107.624 no . . . Cl3 C17 H17A 107.634 no . . . Cl3 C17 H17B 107.639 no . . . H17A C17 H17B 107.041 no . . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Au1 As1 2.3368(12) yes . . Au1 Cl1 2.287(4) yes . . As1 C1 1.938(12) yes . . As1 C4 1.934(10) yes . . As1 C5 1.912(11) yes . . Cl2 C17 1.68(4) yes . . Cl3 C17 1.74(3) yes . . N1 C6 1.34(2) yes . . N1 C7 1.33(2) yes . . N2 C9 1.330(17) yes . . N2 C10 1.32(2) yes . . C1 C2 1.390(17) yes . . C1 C6 1.363(18) yes . . C2 C3 1.472(16) yes . . C2 C8 1.395(19) yes . . C3 C4 1.406(16) yes . . C3 C11 1.367(18) yes . . C4 C9 1.369(16) yes . . C5 C12 1.387(18) yes . . C5 C16 1.386(17) yes . . C7 C8 1.39(2) yes . . C10 C11 1.43(2) yes . . C12 C13 1.384(19) yes . . C13 C14 1.38(2) yes . . C14 C15 1.38(2) yes . . C15 C16 1.37(2) yes . . C6 H6 0.930 no . . C7 H7 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C10 H10 0.930 no . . C11 H11 0.930 no . . C12 H12 0.930 no . . C13 H13 0.930 no . . C14 H14 0.930 no . . C15 H15 0.930 no . . C16 H16 0.930 no . . C17 H17A 0.970 no . . C17 H17B 0.970 no . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N1 C2 2.801(18) no . . N2 C3 2.793(16) no . . C1 C7 2.67(2) no . . C1 C16 3.545(17) no . . C4 C10 2.679(18) no . . C4 C16 3.375(16) no . . C5 C14 2.762(18) no . . C6 C8 2.73(2) no . . C8 C11 3.11(2) no . . C9 C11 2.745(19) no . . C12 C15 2.76(2) no . . C13 C16 2.77(2) no . . Au1 Au1 3.0775(15) no . 12_655 Au1 C9 3.362(13) no . 12_655 N1 C13 3.55(2) no . 11_455 N1 C14 3.537(19) no . 9_455 N1 C15 3.46(2) no . 9_455 N2 C17 3.25(4) no . 12_655 C8 C11 3.58(2) no . 12_655 C9 Au1 3.362(13) no . 12_655 C11 C8 3.58(2) no . 12_655 C13 N1 3.55(2) no . 3_554 C14 N1 3.537(19) no . 9_554 C15 N1 3.46(2) no . 9_554 C17 N2 3.25(4) no . 12_655 Au1 H12 3.1447 no . . As1 H6 3.0984 no . . As1 H9 3.1140 no . . As1 H12 2.9217 no . . As1 H16 2.9495 no . . N1 H8 3.2383 no . . N2 H11 3.2662 no . . C1 H8 3.2302 no . . C1 H16 3.2961 no . . C2 H6 3.2293 no . . C2 H7 3.2125 no . . C2 H11 2.7630 no . . C2 H16 3.4856 no . . C3 H8 2.7767 no . . C3 H9 3.2317 no . . C3 H10 3.2048 no . . C3 H16 3.3552 no . . C4 H11 3.2445 no . . C4 H16 2.9745 no . . C5 H13 3.2418 no . . C5 H15 3.2267 no . . C6 H7 3.1141 no . . C7 H6 3.1207 no . . C8 H11 2.8950 no . . C9 H10 3.0944 no . . C10 H9 3.0980 no . . C11 H8 2.8955 no . . C12 H14 3.2266 no . . C12 H16 3.2397 no . . C13 H15 3.2298 no . . C14 H12 3.2259 no . . C14 H16 3.2322 no . . C15 H13 3.2332 no . . C16 H12 3.2380 no . . C16 H14 3.2293 no . . H7 H8 2.3034 no . . H8 H11 2.4162 no . . H10 H11 2.3517 no . . H12 H13 2.3155 no . . H13 H14 2.3088 no . . H14 H15 2.3081 no . . H15 H16 2.3031 no . . Au1 H7 3.5305 no . 1_554 Au1 H9 3.0804 no . 12_655 Au1 H17B 3.3468 no . . Cl1 H7 3.2230 no . 1_554 Cl1 H8 3.5282 no . 1_554 Cl1 H8 3.2734 no . 12_654 Cl1 H9 2.8744 no . 12_655 Cl1 H11 2.8060 no . 12_654 Cl1 H16 3.2050 no . 9_454 Cl1 H17B 3.3076 no . . Cl2 H6 3.4022 no . . Cl2 H6 3.5681 no . 11_454 Cl2 H15 3.2745 no . 9_454 Cl3 H6 3.0557 no . 11_454 Cl3 H13 3.2553 no . 9_455 Cl3 H14 3.3974 no . 3_455 Cl3 H16 3.1988 no . 9_454 N1 H13 2.7720 no . 11_455 N1 H14 3.2502 no . 9_455 N1 H14 3.5169 no . 11_455 N1 H15 3.1066 no . 9_455 N2 H17A 2.9387 no . 12_655 N2 H17B 2.6828 no . 12_655 C5 H10 2.8912 no . 4_654 C7 H11 3.4134 no . 12_655 C7 H13 3.4661 no . 11_455 C7 H14 3.4619 no . 11_455 C7 H15 3.3436 no . 9_455 C8 H11 3.2570 no . 12_655 C9 H11 3.4493 no . 4_654 C9 H17B 3.0724 no . 12_655 C10 H9 3.3215 no . 4_655 C10 H17A 3.4810 no . 12_655 C11 H9 3.1427 no . 4_655 C12 H10 2.9941 no . 4_654 C12 H14 3.4396 no . 11_454 C12 H15 3.4659 no . 11_454 C13 H10 3.1238 no . 4_654 C13 H14 3.2589 no . 11_454 C13 H15 3.0964 no . 11_454 C13 H17A 3.1549 no . 9_554 C14 H7 3.5387 no . 3_554 C14 H10 3.1276 no . 4_654 C14 H12 3.5023 no . 3_555 C14 H13 3.2593 no . 3_555 C14 H17A 3.5092 no . 9_554 C15 H10 3.0187 no . 4_654 C15 H13 3.3491 no . 3_555 C16 H10 2.9049 no . 4_654 C17 H13 3.4793 no . 9_455 C17 H16 3.5384 no . 9_454 H6 Cl2 3.4022 no . . H6 Cl2 3.5681 no . 3_555 H6 Cl3 3.0557 no . 3_555 H6 H17A 3.0749 no . . H7 Au1 3.5305 no . 1_556 H7 Cl1 3.2230 no . 1_556 H7 C14 3.5387 no . 11_455 H7 H12 3.0442 no . 1_556 H7 H13 3.2972 no . 11_455 H7 H14 3.0587 no . 11_455 H7 H15 2.9528 no . 9_455 H8 Cl1 3.5282 no . 1_556 H8 Cl1 3.2734 no . 12_656 H8 H8 3.2800 no . 12_655 H8 H11 3.3730 no . 12_655 H9 Au1 3.0804 no . 12_655 H9 Cl1 2.8744 no . 12_655 H9 C10 3.3215 no . 4_654 H9 C11 3.1427 no . 4_654 H9 H10 3.3249 no . 4_654 H9 H11 3.0551 no . 4_654 H9 H17B 2.8387 no . 12_655 H10 C5 2.8912 no . 4_655 H10 C12 2.9941 no . 4_655 H10 C13 3.1238 no . 4_655 H10 C14 3.1276 no . 4_655 H10 C15 3.0187 no . 4_655 H10 C16 2.9049 no . 4_655 H10 H9 3.3249 no . 4_655 H10 H12 3.5051 no . 4_655 H10 H15 3.5451 no . 4_655 H10 H16 3.3850 no . 4_655 H10 H17A 3.3351 no . 12_655 H11 Cl1 2.8060 no . 12_656 H11 C7 3.4134 no . 12_655 H11 C8 3.2570 no . 12_655 H11 C9 3.4493 no . 4_655 H11 H8 3.3730 no . 12_655 H11 H9 3.0551 no . 4_655 H12 C14 3.5023 no . 11_454 H12 H7 3.0442 no . 1_554 H12 H10 3.5051 no . 4_654 H12 H14 2.9604 no . 11_454 H12 H15 3.4397 no . 11_454 H13 Cl3 3.2553 no . 9_554 H13 N1 2.7720 no . 3_554 H13 C7 3.4661 no . 3_554 H13 C14 3.2593 no . 11_454 H13 C15 3.3491 no . 11_454 H13 C17 3.4793 no . 9_554 H13 H7 3.2972 no . 3_554 H13 H14 2.5946 no . 11_454 H13 H15 2.7771 no . 11_454 H13 H17A 2.8117 no . 9_554 H14 Cl3 3.3974 no . 11_554 H14 N1 3.5169 no . 3_554 H14 N1 3.2502 no . 9_554 H14 C7 3.4619 no . 3_554 H14 C12 3.4396 no . 3_555 H14 C13 3.2589 no . 3_555 H14 H7 3.0587 no . 3_554 H14 H12 2.9604 no . 3_555 H14 H13 2.5946 no . 3_555 H14 H17A 3.4360 no . 9_554 H15 Cl2 3.2745 no . 9_555 H15 N1 3.1066 no . 9_554 H15 C7 3.3436 no . 9_554 H15 C12 3.4659 no . 3_555 H15 C13 3.0964 no . 3_555 H15 H7 2.9528 no . 9_554 H15 H10 3.5451 no . 4_654 H15 H12 3.4397 no . 3_555 H15 H13 2.7771 no . 3_555 H16 Cl1 3.2050 no . 9_555 H16 Cl3 3.1988 no . 9_555 H16 C17 3.5384 no . 9_555 H16 H10 3.3850 no . 4_654 H16 H17B 3.2086 no . 9_555 H17A N2 2.9387 no . 12_655 H17A C10 3.4810 no . 12_655 H17A C13 3.1549 no . 9_455 H17A C14 3.5092 no . 9_455 H17A H6 3.0749 no . . H17A H10 3.3351 no . 12_655 H17A H13 2.8117 no . 9_455 H17A H14 3.4360 no . 9_455 H17B Au1 3.3468 no . . H17B Cl1 3.3076 no . . H17B N2 2.6828 no . 12_655 H17B C9 3.0724 no . 12_655 H17B H9 2.8387 no . 12_655 H17B H16 3.2086 no . 9_454 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Au1 As1 C1 C2 118.6(5) no . . . . Au1 As1 C1 C6 -64.2(9) no . . . . Au1 As1 C4 C3 -118.4(5) no . . . . Au1 As1 C4 C9 58.9(8) no . . . . Au1 As1 C5 C12 11.6(8) no . . . . Au1 As1 C5 C16 -168.5(6) no . . . . C1 As1 C4 C3 3.1(6) no . . . . C1 As1 C4 C9 -179.6(8) no . . . . C4 As1 C1 C2 -2.0(6) no . . . . C4 As1 C1 C6 175.2(9) no . . . . C1 As1 C5 C12 -122.7(7) no . . . . C1 As1 C5 C16 57.2(8) no . . . . C5 As1 C1 C2 -109.1(7) no . . . . C5 As1 C1 C6 68.1(9) no . . . . C4 As1 C5 C12 144.7(7) no . . . . C4 As1 C5 C16 -35.4(9) no . . . . C5 As1 C4 C3 109.9(6) no . . . . C5 As1 C4 C9 -72.7(9) no . . . . C6 N1 C7 C8 -5(2) no . . . . C7 N1 C6 C1 4(2) no . . . . C9 N2 C10 C11 -2(2) no . . . . C10 N2 C9 C4 1.4(19) no . . . . As1 C1 C2 C3 0.5(12) no . . . . As1 C1 C2 C8 -179.8(7) no . . . . As1 C1 C6 N1 -179.9(8) no . . . . C2 C1 C6 N1 -2.9(19) no . . . . C6 C1 C2 C3 -176.9(10) no . . . . C6 C1 C2 C8 2.7(17) no . . . . C1 C2 C3 C4 2.0(14) no . . . . C1 C2 C3 C11 -177.1(9) no . . . . C1 C2 C8 C7 -3.6(19) no . . . . C3 C2 C8 C7 176.0(11) no . . . . C8 C2 C3 C4 -177.6(12) no . . . . C8 C2 C3 C11 3.4(19) no . . . . C2 C3 C4 As1 -3.5(12) no . . . . C2 C3 C4 C9 178.9(8) no . . . . C2 C3 C11 C10 -179.1(10) no . . . . C4 C3 C11 C10 1.8(16) no . . . . C11 C3 C4 As1 175.6(9) no . . . . C11 C3 C4 C9 -2.0(15) no . . . . As1 C4 C9 N2 -176.8(7) no . . . . C3 C4 C9 N2 0.3(16) no . . . . As1 C5 C12 C13 179.1(7) no . . . . As1 C5 C16 C15 -179.8(7) no . . . . C12 C5 C16 C15 0.2(17) no . . . . C16 C5 C12 C13 -0.8(18) no . . . . N1 C7 C8 C2 5(3) no . . . . N2 C10 C11 C3 -0(2) no . . . . C5 C12 C13 C14 1(2) no . . . . C12 C13 C14 C15 -1(2) no . . . . C13 C14 C15 C16 -0(2) no . . . . C14 C15 C16 C5 0(2) no . . . .