#------------------------------------------------------------------------------ #$Date: 2020-10-06 11:56:06 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257549 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705337.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_7705337 loop_ _publ_author_name 'Li, Zili' 'Mackie, Emily R. R.' 'Ramkissoon, Pria' 'Mather, Joel C.' 'Wiratpruk, Nuchareenat' 'Soares da Costa, Tatiana P.' 'Barnard, Peter J.' _publ_section_title ; Synthesis, conformational analysis and antibacterial activity of Au(I)-Ag(I) and Au(I)-Hg(II) heterobimetallic N-heterocyclic carbene complexes. ; _journal_issue 36 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12820 _journal_page_last 12834 _journal_paper_doi 10.1039/d0dt02225j _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C20 H29 Au N8, 2(Br)' _chemical_formula_sum 'C20 H29 Au Br2 N8' _chemical_formula_weight 738.30 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-08-17 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-08-17 deposited with the CCDC. 2020-09-01 downloaded from the CCDC. ; _cell_angle_alpha 65.809(2) _cell_angle_beta 85.874(2) _cell_angle_gamma 80.854(2) _cell_formula_units_Z 2 _cell_length_a 10.7465(2) _cell_length_b 11.4653(2) _cell_length_c 12.0732(2) _cell_measurement_reflns_used 21104 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 71.0660 _cell_measurement_theta_min 4.0000 _cell_volume 1339.64(5) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Rigaku Oxford Diffraction SuperNova' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_unetI/netI 0.0154 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 28172 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.225 _diffrn_reflns_theta_min 4.014 _exptl_absorpt_coefficient_mu 13.989 _exptl_absorpt_correction_T_max 0.97809 _exptl_absorpt_correction_T_min 0.97809 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.830 _exptl_crystal_description irregular _exptl_crystal_F_000 708 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 1.661 _refine_diff_density_min -1.783 _refine_diff_density_rms 0.135 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 282 _refine_ls_number_reflns 5174 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0350 _refine_ls_R_factor_gt 0.0347 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+6.3461P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0930 _refine_ls_wR_factor_ref 0.0932 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5073 _reflns_number_total 5174 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; pjbsn089.res created by SHELXL-2014/7 TITL pjbsn089_a.res in P-1 REM Old TITL pjbsn089_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.216, Rweak 0.020, Alpha 0.095, Orientation as input REM Formula found by SHELXT: C22 N7 F2 Au CELL 1.54184 10.7465 11.4653 12.0732 65.809 85.874 80.854 ZERR 2 0.0002 0.0002 0.0002 0.002 0.002 0.002 LATT 1 SFAC C H Au Br N UNIT 40 58 2 4 16 L.S. 14 0 0 PLAN 20 SIZE 0.08 0.05 0.03 TEMP -123(2) list 4 fmap 2 53 ACTA ABIN REM REM REM WGHT 0.050800 6.346100 FVAR 0.36746 AU01 3 0.373818 0.616856 0.425326 11.00000 0.03631 0.02944 = 0.03160 -0.01270 -0.00827 -0.00015 BR2 4 0.345189 0.115584 0.686370 11.00000 0.05243 0.05301 = 0.05249 -0.02577 -0.00969 -0.00865 BR1 4 0.746359 0.739255 0.963432 11.00000 0.07576 0.04691 = 0.05006 -0.00201 -0.01696 -0.02089 N5 5 0.419412 0.678507 0.154949 11.00000 0.04051 0.03432 = 0.03370 -0.01583 -0.00807 -0.00266 N3 5 0.158894 0.950385 0.431519 11.00000 0.03665 0.03401 = 0.03756 -0.01724 -0.00843 -0.00173 N6 5 0.374783 0.486522 0.252292 11.00000 0.04152 0.03102 = 0.04086 -0.01772 -0.00668 -0.00134 N7 5 0.210175 0.881447 0.077759 11.00000 0.04541 0.03221 = 0.03420 -0.01079 -0.01363 -0.00241 N1 5 0.342987 0.741553 0.609181 11.00000 0.04194 0.03916 = 0.03044 -0.01584 -0.01064 -0.00111 N2 5 0.299610 0.547603 0.687525 11.00000 0.04691 0.03874 = 0.03364 -0.01015 -0.01100 -0.00297 N4 5 0.027920 0.985359 0.285777 11.00000 0.04586 0.05719 = 0.03731 -0.02191 -0.01295 0.00210 N8 5 0.086497 0.909007 -0.067216 11.00000 0.05516 0.05838 = 0.04312 -0.01961 -0.02206 0.00132 AFIX 43 H8 2 0.051018 0.940009 -0.138977 11.00000 -1.20000 AFIX 0 C11 1 0.394399 0.592080 0.267619 11.00000 0.03536 0.03137 = 0.03568 -0.01388 -0.00748 -0.00102 C1 1 0.337888 0.638050 0.583581 11.00000 0.03485 0.03067 = 0.03300 -0.00938 -0.01225 0.00400 C7 1 0.372860 0.866967 0.522271 11.00000 0.04076 0.03622 = 0.04109 -0.01691 -0.01187 -0.00475 AFIX 23 H7A 2 0.404810 0.859742 0.446025 11.00000 -1.20000 H7B 2 0.440352 0.892464 0.555661 11.00000 -1.20000 AFIX 0 C8 1 0.258260 0.970741 0.494594 11.00000 0.04659 0.03601 = 0.04542 -0.02019 -0.01466 -0.00263 AFIX 23 H8A 2 0.223723 0.973725 0.571801 11.00000 -1.20000 H8B 2 0.285239 1.055621 0.444258 11.00000 -1.20000 AFIX 0 C00G 1 0.436889 0.811991 0.125246 11.00000 0.04387 0.03813 = 0.04039 -0.01567 -0.00836 -0.01086 AFIX 23 H00A 2 0.466450 0.851418 0.040086 11.00000 -1.20000 H00B 2 0.502612 0.812654 0.178306 11.00000 -1.20000 AFIX 0 C5 1 0.079372 0.859083 0.478372 11.00000 0.04066 0.03971 = 0.03956 -0.01455 -0.00389 -0.00332 AFIX 43 H5 2 0.079508 0.793735 0.558466 11.00000 -1.20000 AFIX 0 C6 1 -0.000295 0.881248 0.386231 11.00000 0.03706 0.05368 = 0.04915 -0.02669 -0.00844 -0.00674 AFIX 43 H6 2 -0.065222 0.831824 0.391360 11.00000 -1.20000 AFIX 0 C00J 1 0.315824 0.891869 0.141329 11.00000 0.05307 0.02963 = 0.03881 -0.01386 -0.01521 -0.00273 AFIX 23 H00C 2 0.295127 0.862644 0.228947 11.00000 -1.20000 H00D 2 0.328640 0.983556 0.110217 11.00000 -1.20000 AFIX 0 C17 1 0.337877 0.369105 0.349566 11.00000 0.05264 0.02798 = 0.04979 -0.01450 -0.00704 -0.00058 AFIX 23 H17A 2 0.368149 0.360925 0.428307 11.00000 -1.20000 H17B 2 0.378378 0.292686 0.335162 11.00000 -1.20000 AFIX 0 C12 1 0.413744 0.627501 0.070412 11.00000 0.04678 0.04550 = 0.03892 -0.02093 -0.00801 -0.00269 AFIX 43 H12 2 0.426721 0.669647 -0.014689 11.00000 -1.20000 AFIX 0 C4 1 0.123917 1.024795 0.315943 11.00000 0.04423 0.04315 = 0.03448 -0.01113 -0.00841 -0.00047 AFIX 43 H4 2 0.163289 1.096380 0.263038 11.00000 -1.20000 AFIX 0 C13 1 0.386334 0.506623 0.131234 11.00000 0.04847 0.04381 = 0.04758 -0.02687 -0.00831 -0.00590 AFIX 43 H13 2 0.376790 0.446819 0.097577 11.00000 -1.20000 AFIX 0 C2 1 0.307226 0.715741 0.728905 11.00000 0.06648 0.05919 = 0.03209 -0.02012 -0.01409 -0.00799 AFIX 43 H2 2 0.302971 0.772332 0.769017 11.00000 -1.20000 AFIX 0 C3 1 0.279643 0.593168 0.776743 11.00000 0.07007 0.05673 = 0.02964 -0.01158 -0.01063 -0.01238 AFIX 43 H3 2 0.251625 0.547389 0.857339 11.00000 -1.20000 AFIX 0 C14 1 0.183623 0.950382 -0.040070 11.00000 0.05814 0.04227 = 0.03305 -0.00631 -0.01193 -0.00057 AFIX 43 H14 2 0.227104 1.017602 -0.094919 11.00000 -1.20000 AFIX 0 C9 1 0.272767 0.421290 0.700420 11.00000 0.04990 0.03673 = 0.04286 -0.00694 -0.00688 -0.00407 AFIX 23 H9A 2 0.295289 0.356592 0.783332 11.00000 -1.20000 H9B 2 0.325468 0.394269 0.641996 11.00000 -1.20000 AFIX 0 C16 1 0.050339 0.810256 0.034456 11.00000 0.05244 0.05077 = 0.05986 -0.02067 -0.01877 -0.00639 AFIX 43 H16 2 -0.016448 0.762850 0.039961 11.00000 -1.20000 AFIX 0 C15 1 0.127325 0.792459 0.125931 11.00000 0.05228 0.03790 = 0.04575 -0.00799 -0.01356 -0.00881 AFIX 43 H15 2 0.124670 0.730625 0.207443 11.00000 -1.20000 AFIX 0 C18 1 0.197372 0.371764 0.355709 11.00000 0.04969 0.05442 = 0.07430 -0.00667 -0.00259 -0.01346 AFIX 137 H18A 2 0.166629 0.384264 0.276586 11.00000 -1.50000 H18B 2 0.157496 0.442971 0.376945 11.00000 -1.50000 H18C 2 0.176345 0.289791 0.417604 11.00000 -1.50000 AFIX 0 C10 1 0.135165 0.424716 0.677979 11.00000 0.05437 0.05620 = 0.08570 -0.02547 -0.00779 -0.01593 AFIX 137 H10A 2 0.113507 0.486011 0.594765 11.00000 -1.50000 H10B 2 0.082734 0.451930 0.735389 11.00000 -1.50000 H10C 2 0.120183 0.338423 0.689257 11.00000 -1.50000 AFIX 0 HKLF 4 REM pjbsn089_a.res in P-1 REM R1 = 0.0347 for 5073 Fo > 4sig(Fo) and 0.0350 for all 5174 data REM 282 parameters refined using 0 restraints END WGHT 0.0508 6.3450 REM Highest difference peak 1.661, deepest hole -1.783, 1-sigma level 0.135 Q1 1 0.2591 1.0004 -0.1642 11.00000 0.05 1.66 Q2 1 0.6747 0.7602 0.9191 11.00000 0.05 1.47 Q3 1 0.2951 0.6450 0.4156 11.00000 0.05 1.35 Q4 1 0.1006 0.7534 0.2756 11.00000 0.05 1.35 Q5 1 0.4069 0.0217 0.7424 11.00000 0.05 1.25 Q6 1 0.4614 0.5793 0.4336 11.00000 0.05 1.18 Q7 1 0.3746 0.5635 0.4005 11.00000 0.05 1.00 Q8 1 0.3878 0.6797 0.3856 11.00000 0.05 0.62 Q9 1 0.3037 0.0021 0.7354 11.00000 0.05 0.59 Q10 1 0.8121 0.6954 0.9232 11.00000 0.05 0.57 Q11 1 0.4163 0.0355 0.8461 11.00000 0.05 0.54 Q12 1 0.0769 0.8673 -0.1506 11.00000 0.05 0.53 Q13 1 0.2892 -0.0465 0.7571 11.00000 0.05 0.52 Q14 1 0.4864 0.6647 0.4427 11.00000 0.05 0.52 Q15 1 0.3770 0.6834 0.4569 11.00000 0.05 0.47 Q16 1 0.3974 0.7034 0.4411 11.00000 0.05 0.45 Q17 1 0.3797 0.2178 0.6231 11.00000 0.05 0.43 Q18 1 0.4338 0.3150 0.5530 11.00000 0.05 0.43 Q19 1 0.2520 0.1788 0.6835 11.00000 0.05 0.42 Q20 1 0.1853 0.5483 0.4289 11.00000 0.05 0.41 REM The information below was added by Olex2. REM REM R1 = 0.0347 for 5073 Fo > 4sig(Fo) and 0.0350 for all 28172 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.66, deepest hole -1.78 REM Mean Shift 0, Max Shift -0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0350 REM R1_gt = 0.0347 REM wR_ref = 0.0932 REM GOOF = 1.040 REM Shift_max = -0.002 REM Shift_mean = 0 REM Reflections_all = 28172 REM Reflections_gt = 5073 REM Parameters = n/a REM Hole = -1.78 REM Peak = 1.66 REM Flack = n/a ; _cod_data_source_file d0dt02225j2.cif _cod_data_source_block 11b _cod_depositor_comments 'Adding full bibliography for 7705334--7705337.cif.' _cod_database_code 7705337 _shelx_shelxl_version_number 2014/7 _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_max 0.679 _shelx_estimated_absorpt_t_min 0.401 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C8(H8A,H8B), C00G(H00A,H00B), C00J(H00C,H00D), C17(H17A,H17B), C9(H9A,H9B) 2.b Aromatic/amide H refined with riding coordinates: N8(H8), C5(H5), C6(H6), C12(H12), C4(H4), C13(H13), C2(H2), C3(H3), C14(H14), C16(H16), C15(H15) 2.c Idealised Me refined as rotating group: C18(H18A,H18B,H18C), C10(H10A,H10B,H10C) ; _shelx_fab_file ; -13 -2 1 -0.0552 0.3854 -13 -1 1 -0.1743 -0.5981 -12 -6 1 -0.2412 0.3255 -12 -5 1 -0.2186 -0.4072 -12 -5 2 -0.0389 -0.1870 -12 -4 1 -0.2385 0.0924 -12 -4 2 -0.0690 0.1360 -12 -4 3 0.1496 -0.0017 -12 -3 1 -0.3245 -0.4184 -12 -3 2 0.2426 -0.0092 -12 -3 3 0.3538 0.0611 -12 -3 4 -0.0709 0.1179 -12 -2 1 0.3438 0.2079 -12 -2 2 0.3660 0.2861 -12 -2 3 -0.1825 0.0896 -12 -2 4 -0.4001 -0.0174 -12 -1 1 0.0683 -0.0820 -12 -1 2 -0.1954 0.1167 -12 -1 3 -0.2137 -0.1092 -12 -1 4 0.1226 -0.2079 -12 0 1 0.2278 0.2000 -12 0 2 -0.0791 0.1174 -12 0 3 -0.0172 -0.1848 -12 0 4 0.0534 0.0126 -12 0 5 -0.0621 0.1824 -12 1 1 -0.4604 0.3918 -12 1 2 -0.3249 -0.0723 -12 1 3 0.0210 -0.2440 -12 1 4 0.1264 0.0379 -12 1 5 0.0373 -0.0061 -12 2 1 0.1861 -0.1673 -12 2 2 0.1216 -0.5358 -12 2 3 0.1717 -0.0125 -12 2 4 0.0837 0.3185 -12 3 1 -0.2747 -0.4466 -12 3 2 -0.2590 -0.0147 -12 3 3 0.1152 0.4649 -11 -7 1 0.2148 -0.4708 -11 -7 2 0.3369 0.0966 -11 -6 1 -0.2715 0.0993 -11 -6 2 0.1083 0.2661 -11 -6 3 0.0254 -0.0160 -11 -5 1 0.2383 -0.0258 -11 -5 2 0.5333 0.1692 -11 -5 3 -0.1443 -0.0109 -11 -5 4 -0.4080 -0.0272 -11 -4 1 0.5411 0.1873 -11 -4 2 -0.0137 0.0380 -11 -4 3 -0.5374 -0.2791 -11 -4 4 0.0277 -0.1641 -11 -4 5 0.5170 -0.0102 -11 -3 1 0.1674 0.2570 -11 -3 2 -0.1873 0.0244 -11 -3 3 -0.0632 -0.0966 -11 -3 4 0.2599 0.2003 -11 -3 5 -0.0271 0.2166 -11 -2 1 0.0629 0.2473 -11 -2 2 -0.2898 -0.2942 -11 -2 3 -0.2730 -0.1458 -11 -2 4 -0.0794 0.1047 -11 -2 5 -0.0000 -0.1114 -11 -2 6 0.1305 -0.1874 -11 -1 1 -0.3102 -0.0849 -11 -1 2 -0.1703 -0.2923 -11 -1 3 0.2805 0.0669 -11 -1 4 0.4697 0.1072 -11 -1 5 0.2437 0.0063 -11 -1 6 -0.0531 0.1546 -11 0 1 0.1758 -0.3362 -11 0 2 0.1938 -0.0976 -11 0 3 0.1456 0.3253 -11 0 4 -0.1836 0.2144 -11 0 5 -0.3802 -0.0222 -11 0 6 -0.2762 -0.1809 -11 0 7 -0.0171 -0.2663 -11 1 1 -0.5029 0.1228 -11 1 2 -0.0155 0.2906 -11 1 3 0.0233 0.1437 -11 1 4 -0.0865 -0.3050 -11 1 5 0.0663 -0.3200 -11 1 6 0.2158 0.0411 -11 1 7 0.2235 0.3270 -11 2 1 0.4442 -0.0439 -11 2 2 0.4631 -0.0319 -11 2 3 -0.0513 -0.1050 -11 2 4 -0.1780 -0.1326 -11 2 5 0.0353 0.1953 -11 2 6 0.0289 0.2279 -11 2 7 -0.0995 -0.1758 -11 3 1 -0.2015 -0.0660 -11 3 2 -0.2021 0.1016 -11 3 3 -0.3075 -0.1127 -11 3 4 -0.0260 -0.1306 -11 3 5 0.1944 0.1524 -11 3 6 0.0483 0.0009 -11 4 1 0.2819 0.1298 -11 4 2 0.2291 0.1544 -11 4 3 0.0005 -0.1492 -11 4 4 0.0941 0.1779 -11 4 5 0.1211 0.3061 -11 4 6 -0.1147 -0.1993 -11 5 1 0.0530 0.4812 -11 5 2 -0.0697 -0.0756 -11 5 3 -0.2660 -0.2331 -11 5 4 -0.0375 0.1380 -11 5 5 0.0723 -0.1457 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0.0941 10 9 7 0.1588 0.1158 10 9 8 0.2432 -0.1083 10 9 9 -0.1065 -0.6463 10 10 1 -0.1527 -0.1622 10 10 2 -0.1804 -0.1162 10 10 3 0.0598 0.0466 10 10 4 -0.0997 -0.0764 10 10 5 -0.3146 0.0218 10 10 6 0.0783 0.1759 10 10 7 0.2490 0.0457 11 -5 0 -0.2857 -0.2358 11 -5 1 -0.2965 0.3676 11 -4 0 -0.0356 0.3882 11 -4 1 0.0660 0.3946 11 -4 2 0.4553 -0.0850 11 -4 3 0.0858 -0.2475 11 -3 0 -0.3527 0.0681 11 -3 1 0.0529 -0.2372 11 -3 2 0.3512 -0.3745 11 -3 3 -0.3054 -0.1970 11 -3 4 -0.5873 0.0551 11 -2 0 0.1209 -0.0710 11 -2 1 0.2399 -0.0267 11 -2 2 0.0161 0.1106 11 -2 3 -0.5537 0.2169 11 -2 4 -0.0310 0.2687 11 -2 5 0.7649 0.0928 11 -1 0 -0.4837 0.0097 11 -1 1 0.0586 0.1080 11 -1 2 -0.0683 0.0222 11 -1 3 -0.2274 -0.0781 11 -1 4 0.4009 -0.0760 11 -1 5 0.3516 -0.0904 11 -1 6 -0.4820 -0.0173 11 0 0 0.4817 0.0845 11 0 1 0.3586 -0.0701 11 0 2 -0.2744 -0.0687 11 0 3 -0.0685 0.0348 11 0 4 0.4776 0.1410 11 0 5 -0.1016 0.0492 11 0 6 -0.5827 -0.1546 11 0 7 0.0330 -0.2595 11 1 0 -0.2511 -0.2507 11 1 1 -0.4779 -0.0562 11 1 2 -0.3457 0.0439 11 1 3 0.3858 -0.0553 11 1 4 0.2663 -0.0970 11 1 5 -0.5508 -0.1291 11 1 6 -0.1668 -0.0323 11 1 7 0.6538 0.2316 11 2 0 0.2350 -0.3159 11 2 1 0.1507 0.1301 11 2 2 0.4476 0.1723 11 2 3 0.5558 0.1373 11 2 4 -0.2811 0.1601 11 2 5 -0.6132 0.0127 11 2 6 0.2838 -0.0903 11 2 7 0.4008 -0.0900 11 2 8 -0.4288 -0.0840 11 3 0 0.1791 0.1835 11 3 1 -0.0565 0.3583 11 3 2 -0.0086 -0.0802 11 3 3 -0.2806 -0.2856 11 3 4 -0.7150 -0.2665 11 3 5 -0.0013 -0.1068 11 3 6 0.9054 0.2012 11 3 7 0.2193 0.3128 11 3 8 -0.5471 0.1625 11 4 0 0.0104 0.0188 11 4 1 -0.4145 -0.0850 11 4 2 -0.0748 -0.1289 11 4 3 0.0120 0.1284 11 4 4 0.0027 0.1815 11 4 5 0.4990 0.0863 11 4 6 0.2600 -0.1278 11 4 7 -0.8000 -0.3418 11 4 8 -0.5792 -0.2240 11 5 0 -0.4669 0.3105 11 5 1 -0.1040 0.1630 11 5 2 0.4607 0.0007 11 5 3 0.1093 -0.1041 11 5 4 -0.1255 -0.1743 11 5 5 0.2068 0.0246 11 5 6 0.0017 0.2164 11 5 7 -0.3063 0.3321 11 5 8 0.2884 0.2956 11 5 9 0.4986 -0.0899 11 6 0 -0.3308 -0.0490 11 6 1 0.0803 -0.2668 11 6 2 0.0560 -0.1432 11 6 3 -0.2584 0.0261 11 6 4 -0.0725 0.0456 11 6 5 0.1519 0.0923 11 6 6 -0.2152 -0.0126 11 6 7 -0.3417 -0.1573 11 6 8 0.1601 -0.2437 11 7 0 0.0814 0.3395 11 7 1 0.1683 0.0393 11 7 2 0.2250 0.1566 11 7 3 0.0894 0.0250 11 7 4 -0.0221 -0.0560 11 7 5 -0.0135 0.1853 11 7 6 -0.0498 0.0713 11 7 7 0.0509 -0.2700 11 7 8 0.2390 -0.3287 11 8 0 -0.5320 -0.4977 11 8 1 -0.1141 -0.4247 11 8 2 0.0993 0.0148 11 8 3 -0.2142 -0.0972 11 8 4 -0.2402 0.0189 11 8 5 0.1096 0.1428 11 8 6 0.0873 -0.2384 11 8 7 -0.0238 -0.1268 11 8 8 0.1579 0.5381 11 9 2 0.1901 0.3548 11 9 3 -0.2618 -0.0839 11 9 4 -0.0179 0.0594 11 9 5 0.2780 0.0241 11 9 6 0.0540 -0.1965 12 -3 0 0.0474 -0.0770 12 -3 1 -0.1022 -0.6534 12 -2 0 0.1318 -0.3686 12 -2 1 -0.2032 -0.1358 12 -2 2 -0.1311 0.3983 12 -2 3 0.3405 0.4300 12 -1 0 -0.2671 -0.1574 12 -1 1 0.0222 0.2603 12 -1 2 0.3521 0.2082 12 -1 3 0.3213 -0.0963 12 -1 4 -0.2254 -0.2935 12 0 0 0.5138 0.1350 12 0 1 0.3538 0.0698 12 0 2 0.0488 -0.1288 12 0 3 -0.2474 -0.0926 12 0 4 -0.3747 -0.0385 12 0 5 -0.0238 0.0370 12 1 0 -0.0106 0.2941 12 1 1 -0.2540 0.0375 12 1 2 -0.2324 -0.0966 12 1 3 -0.2028 -0.0693 12 1 4 -0.0886 -0.1070 12 1 5 0.2768 0.0143 12 1 6 0.2880 0.2156 12 2 0 -0.1061 -0.1426 12 2 1 -0.1435 -0.2065 12 2 2 0.0426 0.0217 12 2 3 -0.0366 0.2147 12 2 4 0.0908 0.1699 12 2 5 0.3054 0.1411 12 2 6 -0.0685 0.0204 12 3 0 -0.3013 0.4969 12 3 1 0.2379 0.1468 12 3 2 0.2114 -0.0703 12 3 3 -0.1095 -0.2496 12 3 4 0.1730 -0.2530 12 3 5 0.3328 0.0260 12 3 6 -0.1179 0.1392 12 4 0 0.0297 -0.3955 12 4 1 0.0961 -0.4523 12 4 2 -0.3213 -0.0100 12 4 3 -0.2594 0.2728 12 4 4 0.2534 0.3650 12 4 5 -0.0622 0.1698 12 4 6 -0.6956 -0.3380 12 4 7 -0.3243 -0.4941 12 5 0 0.1159 0.2159 12 5 1 0.2990 0.2343 12 5 2 0.1186 0.1362 12 5 3 0.2205 -0.1707 12 5 4 0.2783 -0.1728 12 5 5 -0.1867 -0.1724 12 5 6 -0.1147 -0.0864 12 5 7 0.6533 0.3613 12 6 0 0.2212 -0.4922 12 6 1 0.0463 -0.1909 12 6 2 -0.3721 -0.0628 12 6 3 -0.2006 0.1057 12 6 4 -0.0314 0.2506 12 6 5 -0.2249 -0.0655 12 6 6 -0.0371 -0.1264 12 7 1 0.0022 0.3524 12 7 2 -0.1085 0.0294 12 7 3 0.1511 -0.0302 12 7 4 0.1108 -0.0738 12 7 5 -0.0372 -0.1841 12 7 6 0.1486 0.1118 13 0 0 -0.0819 0.1765 13 1 0 -0.1508 0.1539 13 1 1 -0.0617 -0.1282 13 1 2 0.0492 -0.0667 13 2 0 -0.1328 -0.6597 13 2 1 -0.1366 -0.2142 13 2 2 0.0561 0.2170 13 2 3 0.2224 0.2743 13 3 0 0.1823 0.3329 13 3 1 0.3713 0.3918 13 3 2 0.3839 -0.0106 13 4 1 -0.2604 -0.1703 13 4 2 -0.3988 0.0028 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' 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 Au01 Au 0.37382(2) 0.61686(2) 0.42533(2) 0.03244(9) Uani 1 1 d . . . . . Br2 Br 0.34519(6) 0.11558(7) 0.68637(6) 0.05055(16) Uani 1 1 d . . . . . Br1 Br 0.74636(8) 0.73926(7) 0.96343(7) 0.0611(2) Uani 1 1 d . . . . . N5 N 0.4194(4) 0.6785(4) 0.1549(4) 0.0354(9) Uani 1 1 d . . . . . N3 N 0.1589(4) 0.9504(4) 0.4315(4) 0.0351(9) Uani 1 1 d . . . . . N6 N 0.3748(4) 0.4865(4) 0.2523(4) 0.0369(10) Uani 1 1 d . . . . . N7 N 0.2102(5) 0.8814(4) 0.0778(4) 0.0378(10) Uani 1 1 d . . . . . N1 N 0.3430(4) 0.7416(4) 0.6092(4) 0.0366(10) Uani 1 1 d . . . . . N2 N 0.2996(5) 0.5476(5) 0.6875(4) 0.0411(10) Uani 1 1 d . . . . . N4 N 0.0279(5) 0.9854(5) 0.2858(4) 0.0463(12) Uani 1 1 d . . . . . N8 N 0.0865(5) 0.9090(6) -0.0672(5) 0.0525(13) Uani 1 1 d . . . . . H8 H 0.0510 0.9400 -0.1390 0.063 Uiso 1 1 calc R . . . . C11 C 0.3944(5) 0.5921(5) 0.2676(5) 0.0341(11) Uani 1 1 d . . . . . C1 C 0.3379(5) 0.6381(5) 0.5836(5) 0.0344(11) Uani 1 1 d . . . . . C7 C 0.3729(5) 0.8670(5) 0.5223(5) 0.0384(11) Uani 1 1 d . . . . . H7A H 0.4048 0.8597 0.4460 0.046 Uiso 1 1 calc R . . . . H7B H 0.4404 0.8925 0.5557 0.046 Uiso 1 1 calc R . . . . C8 C 0.2583(6) 0.9707(5) 0.4946(5) 0.0411(12) Uani 1 1 d . . . . . H8A H 0.2237 0.9737 0.5718 0.049 Uiso 1 1 calc R . . . . H8B H 0.2852 1.0556 0.4443 0.049 Uiso 1 1 calc R . . . . C00G C 0.4369(5) 0.8120(5) 0.1252(5) 0.0398(12) Uani 1 1 d . . . . . H00A H 0.4664 0.8514 0.0401 0.048 Uiso 1 1 calc R . . . . H00B H 0.5026 0.8127 0.1783 0.048 Uiso 1 1 calc R . . . . C5 C 0.0794(5) 0.8591(6) 0.4784(5) 0.0406(12) Uani 1 1 d . . . . . H5 H 0.0795 0.7937 0.5585 0.049 Uiso 1 1 calc R . . . . C6 C -0.0003(5) 0.8812(6) 0.3862(6) 0.0442(13) Uani 1 1 d . . . . . H6 H -0.0652 0.8318 0.3914 0.053 Uiso 1 1 calc R . . . . C00J C 0.3158(6) 0.8919(5) 0.1413(5) 0.0401(12) Uani 1 1 d . . . . . H00C H 0.2951 0.8626 0.2289 0.048 Uiso 1 1 calc R . . . . H00D H 0.3286 0.9836 0.1102 0.048 Uiso 1 1 calc R . . . . C17 C 0.3379(6) 0.3691(5) 0.3496(6) 0.0441(13) Uani 1 1 d . . . . . H17A H 0.3681 0.3609 0.4283 0.053 Uiso 1 1 calc R . . . . H17B H 0.3784 0.2927 0.3352 0.053 Uiso 1 1 calc R . . . . C12 C 0.4137(6) 0.6275(6) 0.0704(5) 0.0425(12) Uani 1 1 d . . . . . H12 H 0.4267 0.6696 -0.0147 0.051 Uiso 1 1 calc R . . . . C4 C 0.1239(6) 1.0248(6) 0.3159(5) 0.0424(12) Uani 1 1 d . . . . . H4 H 0.1633 1.0964 0.2630 0.051 Uiso 1 1 calc R . . . . C13 C 0.3863(6) 0.5066(6) 0.1312(6) 0.0435(13) Uani 1 1 d . . . . . H13 H 0.3768 0.4468 0.0976 0.052 Uiso 1 1 calc R . . . . C2 C 0.3072(7) 0.7157(7) 0.7289(5) 0.0514(15) Uani 1 1 d . . . . . H2 H 0.3030 0.7723 0.7690 0.062 Uiso 1 1 calc R . . . . C3 C 0.2796(7) 0.5932(7) 0.7767(6) 0.0532(16) Uani 1 1 d . . . . . H3 H 0.2516 0.5474 0.8573 0.064 Uiso 1 1 calc R . . . . C14 C 0.1836(6) 0.9504(6) -0.0401(5) 0.0476(14) Uani 1 1 d . . . . . H14 H 0.2271 1.0176 -0.0949 0.057 Uiso 1 1 calc R . . . . C9 C 0.2728(6) 0.4213(6) 0.7004(6) 0.0461(13) Uani 1 1 d . . . . . H9A H 0.2953 0.3566 0.7833 0.055 Uiso 1 1 calc R . . . . H9B H 0.3255 0.3943 0.6420 0.055 Uiso 1 1 calc R . . . . C16 C 0.0503(7) 0.8103(7) 0.0345(7) 0.0541(16) Uani 1 1 d . . . . . H16 H -0.0164 0.7629 0.0400 0.065 Uiso 1 1 calc R . . . . C15 C 0.1273(6) 0.7925(6) 0.1259(6) 0.0473(14) Uani 1 1 d . . . . . H15 H 0.1247 0.7306 0.2074 0.057 Uiso 1 1 calc R . . . . C18 C 0.1974(7) 0.3718(7) 0.3557(8) 0.065(2) Uani 1 1 d . . . . . H18A H 0.1666 0.3843 0.2766 0.098 Uiso 1 1 calc GR . . . . H18B H 0.1575 0.4430 0.3769 0.098 Uiso 1 1 calc GR . . . . H18C H 0.1763 0.2898 0.4176 0.098 Uiso 1 1 calc GR . . . . C10 C 0.1352(7) 0.4247(8) 0.6780(8) 0.0651(19) Uani 1 1 d . . . . . H10A H 0.1135 0.4860 0.5948 0.098 Uiso 1 1 calc GR . . . . H10B H 0.0827 0.4519 0.7354 0.098 Uiso 1 1 calc GR . . . . H10C H 0.1202 0.3384 0.6893 0.098 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au01 0.03631(13) 0.02944(12) 0.03160(13) -0.01270(9) -0.00827(8) -0.00015(8) Br2 0.0524(4) 0.0530(4) 0.0525(4) -0.0258(3) -0.0097(3) -0.0086(3) Br1 0.0758(5) 0.0469(4) 0.0501(4) -0.0020(3) -0.0170(3) -0.0209(3) N5 0.041(2) 0.034(2) 0.034(2) -0.0158(19) -0.0081(18) -0.0027(18) N3 0.037(2) 0.034(2) 0.038(2) -0.0172(19) -0.0084(18) -0.0017(18) N6 0.042(2) 0.031(2) 0.041(2) -0.0177(19) -0.0067(19) -0.0013(18) N7 0.045(3) 0.032(2) 0.034(2) -0.0108(19) -0.0136(19) -0.0024(19) N1 0.042(2) 0.039(2) 0.030(2) -0.0158(19) -0.0106(18) -0.0011(19) N2 0.047(3) 0.039(2) 0.034(2) -0.010(2) -0.0110(19) -0.003(2) N4 0.046(3) 0.057(3) 0.037(2) -0.022(2) -0.013(2) 0.002(2) N8 0.055(3) 0.058(3) 0.043(3) -0.020(3) -0.022(2) 0.001(3) C11 0.035(3) 0.031(3) 0.036(3) -0.014(2) -0.007(2) -0.001(2) C1 0.035(3) 0.031(2) 0.033(3) -0.009(2) -0.012(2) 0.004(2) C7 0.041(3) 0.036(3) 0.041(3) -0.017(2) -0.012(2) -0.005(2) C8 0.047(3) 0.036(3) 0.045(3) -0.020(2) -0.015(2) -0.003(2) C00G 0.044(3) 0.038(3) 0.040(3) -0.016(2) -0.008(2) -0.011(2) C5 0.041(3) 0.040(3) 0.040(3) -0.015(2) -0.004(2) -0.003(2) C6 0.037(3) 0.054(3) 0.049(3) -0.027(3) -0.008(2) -0.007(2) C00J 0.053(3) 0.030(3) 0.039(3) -0.014(2) -0.015(2) -0.003(2) C17 0.053(3) 0.028(3) 0.050(3) -0.014(2) -0.007(3) -0.001(2) C12 0.047(3) 0.046(3) 0.039(3) -0.021(3) -0.008(2) -0.003(2) C4 0.044(3) 0.043(3) 0.034(3) -0.011(2) -0.008(2) 0.000(2) C13 0.048(3) 0.044(3) 0.048(3) -0.027(3) -0.008(3) -0.006(2) C2 0.066(4) 0.059(4) 0.032(3) -0.020(3) -0.014(3) -0.008(3) C3 0.070(4) 0.057(4) 0.030(3) -0.012(3) -0.011(3) -0.012(3) C14 0.058(4) 0.042(3) 0.033(3) -0.006(2) -0.012(3) -0.001(3) C9 0.050(3) 0.037(3) 0.043(3) -0.007(2) -0.007(3) -0.004(2) C16 0.052(4) 0.051(4) 0.060(4) -0.021(3) -0.019(3) -0.006(3) C15 0.052(3) 0.038(3) 0.046(3) -0.008(3) -0.014(3) -0.009(3) C18 0.050(4) 0.054(4) 0.074(5) -0.007(4) -0.003(3) -0.013(3) C10 0.054(4) 0.056(4) 0.086(5) -0.025(4) -0.008(4) -0.016(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C1 Au01 C11 175.0(2) . . ? C11 N5 C00G 124.7(5) . . ? C11 N5 C12 110.6(5) . . ? C12 N5 C00G 124.4(5) . . ? C5 N3 C8 127.4(5) . . ? C4 N3 C8 125.2(5) . . ? C4 N3 C5 107.3(5) . . ? C11 N6 C17 124.6(5) . . ? C11 N6 C13 110.8(5) . . ? C13 N6 C17 124.4(5) . . ? C14 N7 C00J 125.5(5) . . ? C14 N7 C15 108.4(5) . . ? C15 N7 C00J 125.9(5) . . ? C1 N1 C7 125.5(5) . . ? C1 N1 C2 110.6(5) . . ? C2 N1 C7 123.7(5) . . ? C1 N2 C3 111.0(5) . . ? C1 N2 C9 124.5(5) . . ? C3 N2 C9 124.4(5) . . ? C4 N4 C6 106.1(5) . . ? C14 N8 C16 108.9(5) . . ? N5 C11 Au01 128.7(4) . . ? N6 C11 Au01 126.1(4) . . ? N6 C11 N5 105.0(5) . . ? N1 C1 Au01 129.6(4) . . ? N2 C1 Au01 125.2(4) . . ? N2 C1 N1 105.2(5) . . ? N1 C7 C8 111.7(5) . . ? N3 C8 C7 113.7(4) . . ? N5 C00G C00J 111.8(5) . . ? C6 C5 N3 105.9(5) . . ? N4 C6 C5 109.5(5) . . ? N7 C00J C00G 112.2(4) . . ? N6 C17 C18 111.5(5) . . ? C13 C12 N5 107.0(5) . . ? N4 C4 N3 111.2(5) . . ? C12 C13 N6 106.6(5) . . ? C3 C2 N1 105.9(6) . . ? C2 C3 N2 107.4(6) . . ? N8 C14 N7 108.5(6) . . ? N2 C9 C10 111.7(5) . . ? C15 C16 N8 107.4(6) . . ? C16 C15 N7 106.7(6) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au01 C11 2.029(5) . ? Au01 C1 2.026(5) . ? N5 C11 1.353(7) . ? N5 C00G 1.462(7) . ? N5 C12 1.377(7) . ? N3 C8 1.455(7) . ? N3 C5 1.370(7) . ? N3 C4 1.347(7) . ? N6 C11 1.347(7) . ? N6 C17 1.468(7) . ? N6 C13 1.383(8) . ? N7 C00J 1.462(7) . ? N7 C14 1.340(7) . ? N7 C15 1.378(8) . ? N1 C1 1.353(7) . ? N1 C7 1.461(7) . ? N1 C2 1.389(8) . ? N2 C1 1.347(7) . ? N2 C3 1.368(8) . ? N2 C9 1.465(8) . ? N4 C6 1.365(8) . ? N4 C4 1.319(8) . ? N8 C14 1.325(9) . ? N8 C16 1.368(9) . ? C7 C8 1.520(8) . ? C00G C00J 1.516(8) . ? C5 C6 1.368(8) . ? C17 C18 1.502(9) . ? C12 C13 1.346(9) . ? C2 C3 1.356(10) . ? C9 C10 1.514(9) . ? C16 C15 1.356(9) . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.500 0.000 78.1 10.9 ? 2 0.458 0.138 0.235 18.4 9.9 ? 3 0.542 0.862 0.765 18.4 10.1 ?