#------------------------------------------------------------------------------ #$Date: 2020-09-03 04:45:51 +0300 (Thu, 03 Sep 2020) $ #$Revision: 255816 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705339.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_7705339 loop_ _publ_author_name 'Petrovskii, Stanislav' 'Paderina, Aleksandra V.' 'Sizova, Anastasia' 'Baranov, Andrey' 'Artem'ev, Alexander' 'Sizov, Vladimir' 'Grachova, Elena V.' _publ_section_title ; Luminescent behaviour of Au(I)-Cu(I) heterobimetallic coordination polymers based on alkynyl-tris(2-pyridyl)phosphine Au(I) complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02583F _journal_year 2020 _chemical_formula_moiety 'C23 H17 Au N3 P' _chemical_formula_sum 'C23 H17 Au N3 P' _chemical_formula_weight 563.33 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc25k7hh _audit_creation_date 2020-04-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-06-27 deposited with the CCDC. 2020-09-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.365(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.5575(3) _cell_length_b 10.8642(5) _cell_length_c 21.2885(8) _cell_measurement_reflns_used 2314 _cell_measurement_temperature 100(11) _cell_measurement_theta_max 30.0040 _cell_measurement_theta_min 3.0250 _cell_volume 1978.64(14) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _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 100(11) _diffrn_detector_area_resol_mean 16.2096 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -80.00 -27.00 1.0000 1.1700 omega____ theta____ kappa____ phi______ frames - -22.4241 -77.0000 -90.0000 53 #__ type_ start__ end____ width___ exp.time_ 2 omega -25.00 57.00 1.0000 1.1700 omega____ theta____ kappa____ phi______ frames - 23.3616 -99.0000 0.0000 82 #__ type_ start__ end____ width___ exp.time_ 3 omega -14.00 59.00 1.0000 1.1700 omega____ theta____ kappa____ phi______ frames - 23.3616 -99.0000 120.0000 73 #__ type_ start__ end____ width___ exp.time_ 4 omega 55.00 88.00 1.0000 1.1700 omega____ theta____ kappa____ phi______ frames - 23.3616 57.0000 150.0000 33 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0491227000 _diffrn_orient_matrix_UB_12 -0.0186118000 _diffrn_orient_matrix_UB_13 -0.0246454000 _diffrn_orient_matrix_UB_21 -0.0286597000 _diffrn_orient_matrix_UB_22 -0.0610648000 _diffrn_orient_matrix_UB_23 0.0023891000 _diffrn_orient_matrix_UB_31 -0.0602943000 _diffrn_orient_matrix_UB_32 0.0138473000 _diffrn_orient_matrix_UB_33 -0.0222964000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0518 _diffrn_reflns_av_unetI/netI 0.0767 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 9326 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.498 _diffrn_reflns_theta_min 2.679 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 7.529 _exptl_absorpt_correction_T_max 0.275 _exptl_absorpt_correction_T_min 0.147 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) 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 1.891 _exptl_crystal_description block _exptl_crystal_F_000 1080 _exptl_crystal_size_max 0.412 _exptl_crystal_size_mid 0.348 _exptl_crystal_size_min 0.231 _refine_diff_density_max 2.136 _refine_diff_density_min -1.670 _refine_diff_density_rms 0.207 _refine_ls_extinction_coef 0.00069(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 254 _refine_ls_number_reflns 4529 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.018 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0398 _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^)+(0.0105P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0690 _refine_ls_wR_factor_ref 0.0767 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3617 _reflns_number_total 4529 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02583f3.cif _cod_data_source_block 7093-11003-vii _cod_database_code 7705339 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'Au2 P2 C36 PB1 N6' _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 0.275 _shelx_estimated_absorpt_t_min 0.147 _reflns_odcompleteness_completeness 99.83 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 28.51 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23) ; _shelx_res_file ; 7093-11003-vii.res created by SHELXL-2014/7 TITL 7093-11003-vii_a.res in P2(1)/c REM Old TITL 7093-11003-VII in P2(1) REM SHELXT solution in P2(1)/c REM R1 0.064, Rweak 0.024, Alpha 0.018, Orientation as input REM Formula found by SHELXT: C22 N4 P Au CELL 0.71073 8.5575 10.8642 21.2885 90 91.365 90 ZERR 4 0.0003 0.0005 0.0008 0 0.004 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Au N P UNIT 92 68 4 12 4 L.S. 10 PLAN 20 SIZE 0.412 0.348 0.231 TEMP -173(11) list 4 fmap 2 acta OMIT -4 55 REM REM REM WGHT 0.010500 EXTI 0.000691 FVAR 0.26061 AU1 3 0.368944 0.491215 0.378771 11.00000 0.01457 0.01502 = 0.01327 -0.00232 0.00004 -0.00175 P1 5 0.477277 0.674709 0.405326 11.00000 0.01429 0.01330 = 0.01330 -0.00117 0.00105 -0.00091 N1 4 0.765750 0.612408 0.376969 11.00000 0.01837 0.01923 = 0.01133 0.00327 0.00161 -0.00117 N2 4 0.529392 0.897886 0.351030 11.00000 0.01905 0.02423 = 0.02231 0.00708 -0.00128 0.00113 N3 4 0.362078 0.655812 0.519568 11.00000 0.02161 0.02503 = 0.01560 -0.00007 0.00357 -0.00174 C1 1 0.919174 0.590886 0.388971 11.00000 0.01499 0.02397 = 0.01516 -0.00092 0.00655 -0.00385 AFIX 43 H1 2 0.978894 0.554651 0.356779 11.00000 -1.20000 AFIX 0 C2 1 0.993745 0.618558 0.445262 11.00000 0.01302 0.02225 = 0.02365 0.00866 -0.00213 -0.00022 AFIX 43 H2 2 1.101432 0.600134 0.451790 11.00000 -1.20000 AFIX 0 C3 1 0.908909 0.673727 0.492177 11.00000 0.01987 0.01923 = 0.01323 0.00484 -0.00322 -0.00195 AFIX 43 H3 2 0.956932 0.694119 0.531504 11.00000 -1.20000 AFIX 0 C4 1 0.751740 0.698451 0.480203 11.00000 0.01673 0.00971 = 0.01854 0.00220 0.00361 0.00357 AFIX 43 H4 2 0.690469 0.737686 0.510988 11.00000 -1.20000 AFIX 0 C5 1 0.686205 0.665188 0.423015 11.00000 0.01266 0.01107 = 0.01332 0.00568 0.00315 0.00143 C6 1 0.499185 0.985129 0.307986 11.00000 0.02504 0.02182 = 0.02452 0.01237 0.00401 -0.00367 AFIX 43 H6 2 0.556720 1.059775 0.310907 11.00000 -1.20000 AFIX 0 C7 1 0.390191 0.973557 0.259824 11.00000 0.02125 0.02991 = 0.01815 0.00747 0.00488 0.00684 AFIX 43 H7 2 0.371264 1.039302 0.231221 11.00000 -1.20000 AFIX 0 C8 1 0.308988 0.864336 0.253995 11.00000 0.02835 0.03885 = 0.00999 0.00124 -0.00193 0.00301 AFIX 43 H8 2 0.233218 0.853086 0.221156 11.00000 -1.20000 AFIX 0 C9 1 0.340113 0.771728 0.296868 11.00000 0.02436 0.01615 = 0.01610 -0.00136 -0.00160 0.00086 AFIX 43 H9 2 0.287009 0.695128 0.293559 11.00000 -1.20000 AFIX 0 C10 1 0.449791 0.791653 0.344869 11.00000 0.01597 0.01984 = 0.01368 -0.00225 0.00283 0.00138 C11 1 0.302630 0.697006 0.573927 11.00000 0.02041 0.02385 = 0.01954 0.00433 0.00182 -0.00486 AFIX 43 H11 2 0.281918 0.639068 0.606099 11.00000 -1.20000 AFIX 0 C12 1 0.270853 0.819066 0.584669 11.00000 0.01599 0.02584 = 0.01773 -0.00300 0.00220 -0.00240 AFIX 43 H12 2 0.224682 0.844458 0.622687 11.00000 -1.20000 AFIX 0 C13 1 0.306738 0.902609 0.539889 11.00000 0.03585 0.01322 = 0.04200 -0.00189 0.01114 0.00683 AFIX 43 H13 2 0.288023 0.987743 0.546581 11.00000 -1.20000 AFIX 0 C14 1 0.370108 0.863227 0.485009 11.00000 0.03378 0.00631 = 0.02488 0.00297 0.01049 0.00393 AFIX 43 H14 2 0.396369 0.920932 0.453436 11.00000 -1.20000 AFIX 0 C15 1 0.395437 0.740182 0.475874 11.00000 0.01006 0.01960 = 0.00913 0.00242 -0.00223 0.00082 C16 1 0.262568 0.333122 0.356024 11.00000 0.01967 0.02192 = 0.01206 0.00278 -0.00325 -0.00096 C17 1 0.190372 0.241457 0.346045 11.00000 0.02541 0.01729 = 0.01135 -0.00329 -0.00488 0.00376 C18 1 0.101705 0.129097 0.337750 11.00000 0.01723 0.00781 = 0.02044 -0.00306 0.00533 0.00199 C19 1 0.101806 0.038077 0.384686 11.00000 0.03158 0.01978 = 0.02127 -0.00040 0.00071 -0.00019 AFIX 43 H19 2 0.163323 0.048989 0.422007 11.00000 -1.20000 AFIX 0 C20 1 0.013050 -0.066953 0.376813 11.00000 0.04096 0.01723 = 0.02551 0.00780 0.01036 0.00458 AFIX 43 H20 2 0.013979 -0.127729 0.408905 11.00000 -1.20000 AFIX 0 C21 1 -0.076281 -0.084923 0.323500 11.00000 0.02321 0.01473 = 0.03914 -0.00435 0.01287 -0.00202 AFIX 43 H21 2 -0.137525 -0.157439 0.318900 11.00000 -1.20000 AFIX 0 C22 1 -0.077458 0.002693 0.276167 11.00000 0.01745 0.01871 = 0.02722 -0.00825 0.00239 -0.00613 AFIX 43 H22 2 -0.138070 -0.010479 0.238804 11.00000 -1.20000 AFIX 0 C23 1 0.010043 0.109901 0.283327 11.00000 0.02064 0.01435 = 0.01735 -0.00139 0.00371 -0.00183 AFIX 43 H23 2 0.007553 0.170399 0.251097 11.00000 -1.20000 AFIX 0 HKLF 4 REM 7093-11003-vii_a.res in P2(1)/c REM R1 = 0.0398 for 3617 Fo > 4sig(Fo) and 0.0552 for all 4529 data REM 254 parameters refined using 0 restraints END WGHT 0.0110 0.0000 REM Highest difference peak 2.136, deepest hole -1.670, 1-sigma level 0.207 Q1 1 0.4687 0.4923 0.3812 11.00000 0.05 2.14 Q2 1 0.2748 0.4880 0.3780 11.00000 0.05 2.13 Q3 1 0.3608 0.5084 0.3320 11.00000 0.05 1.59 Q4 1 0.3469 0.4925 0.4245 11.00000 0.05 1.54 Q5 1 0.4381 0.3837 0.3656 11.00000 0.05 1.09 Q6 1 0.4307 0.6047 0.3674 11.00000 0.05 1.02 Q7 1 0.3153 0.3805 0.3888 11.00000 0.05 1.02 Q8 1 0.4605 0.5817 0.4073 11.00000 0.05 0.86 Q9 1 1.1381 0.4878 0.3617 11.00000 0.05 0.74 Q10 1 0.2738 0.4005 0.3505 11.00000 0.05 0.73 Q11 1 0.9717 0.7828 0.5799 11.00000 0.05 0.72 Q12 1 0.3159 0.6022 0.3930 11.00000 0.05 0.71 Q13 1 0.5868 0.6842 0.4070 11.00000 0.05 0.70 Q14 1 0.0896 0.2769 0.3394 11.00000 0.05 0.69 Q15 1 0.4923 0.4879 0.4588 11.00000 0.05 0.68 Q16 1 0.3786 0.4804 0.2899 11.00000 0.05 0.68 Q17 1 0.8379 0.4981 0.3810 11.00000 0.05 0.67 Q18 1 1.0965 0.4941 0.3598 11.00000 0.05 0.66 Q19 1 0.6996 0.7108 0.3887 11.00000 0.05 0.66 Q20 1 0.4040 0.7186 0.6105 11.00000 0.05 0.65 ; _shelx_res_checksum 359 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Au1 Au 0.36894(2) 0.49121(2) 0.37877(2) 0.01429(9) Uani 1 1 d . . . . . P1 P 0.47728(16) 0.67471(14) 0.40533(7) 0.0136(3) Uani 1 1 d . . . . . N1 N 0.7658(5) 0.6124(4) 0.3770(2) 0.0163(11) Uani 1 1 d . . . . . N2 N 0.5294(5) 0.8979(5) 0.3510(2) 0.0219(12) Uani 1 1 d . . . . . N3 N 0.3621(5) 0.6558(5) 0.5196(2) 0.0207(12) Uani 1 1 d . . . . . C1 C 0.9192(6) 0.5909(5) 0.3890(3) 0.0179(13) Uani 1 1 d . . . . . H1 H 0.9789 0.5547 0.3568 0.022 Uiso 1 1 calc R . . . . C2 C 0.9937(6) 0.6186(5) 0.4453(3) 0.0197(14) Uani 1 1 d . . . . . H2 H 1.1014 0.6001 0.4518 0.024 Uiso 1 1 calc R . . . . C3 C 0.9089(6) 0.6737(5) 0.4922(3) 0.0175(13) Uani 1 1 d . . . . . H3 H 0.9569 0.6941 0.5315 0.021 Uiso 1 1 calc R . . . . C4 C 0.7517(6) 0.6985(5) 0.4802(3) 0.0149(12) Uani 1 1 d . . . . . H4 H 0.6905 0.7377 0.5110 0.018 Uiso 1 1 calc R . . . . C5 C 0.6862(6) 0.6652(5) 0.4230(3) 0.0123(12) Uani 1 1 d . . . . . C6 C 0.4992(7) 0.9851(6) 0.3080(3) 0.0237(15) Uani 1 1 d . . . . . H6 H 0.5567 1.0598 0.3109 0.028 Uiso 1 1 calc R . . . . C7 C 0.3902(7) 0.9736(6) 0.2598(3) 0.0230(14) Uani 1 1 d . . . . . H7 H 0.3713 1.0393 0.2312 0.028 Uiso 1 1 calc R . . . . C8 C 0.3090(7) 0.8643(6) 0.2540(3) 0.0258(15) Uani 1 1 d . . . . . H8 H 0.2332 0.8531 0.2212 0.031 Uiso 1 1 calc R . . . . C9 C 0.3401(7) 0.7717(5) 0.2969(3) 0.0189(13) Uani 1 1 d . . . . . H9 H 0.2870 0.6951 0.2936 0.023 Uiso 1 1 calc R . . . . C10 C 0.4498(6) 0.7917(5) 0.3449(3) 0.0165(13) Uani 1 1 d . . . . . C11 C 0.3026(6) 0.6970(6) 0.5739(3) 0.0212(14) Uani 1 1 d . . . . . H11 H 0.2819 0.6391 0.6061 0.025 Uiso 1 1 calc R . . . . C12 C 0.2709(6) 0.8191(5) 0.5847(3) 0.0198(14) Uani 1 1 d . . . . . H12 H 0.2247 0.8445 0.6227 0.024 Uiso 1 1 calc R . . . . C13 C 0.3067(7) 0.9026(6) 0.5399(3) 0.0302(17) Uani 1 1 d . . . . . H13 H 0.2880 0.9877 0.5466 0.036 Uiso 1 1 calc R . . . . C14 C 0.3701(7) 0.8632(5) 0.4850(3) 0.0215(14) Uani 1 1 d . . . . . H14 H 0.3964 0.9209 0.4534 0.026 Uiso 1 1 calc R . . . . C15 C 0.3954(6) 0.7402(5) 0.4759(3) 0.0130(12) Uani 1 1 d . . . . . C16 C 0.2626(6) 0.3331(5) 0.3560(3) 0.0179(13) Uani 1 1 d . . . . . C17 C 0.1904(7) 0.2415(5) 0.3460(3) 0.0181(13) Uani 1 1 d . . . . . C18 C 0.1017(6) 0.1291(5) 0.3378(3) 0.0151(13) Uani 1 1 d . . . . . C19 C 0.1018(7) 0.0381(6) 0.3847(3) 0.0242(14) Uani 1 1 d . . . . . H19 H 0.1633 0.0490 0.4220 0.029 Uiso 1 1 calc R . . . . C20 C 0.0131(7) -0.0670(6) 0.3768(3) 0.0277(16) Uani 1 1 d . . . . . H20 H 0.0140 -0.1277 0.4089 0.033 Uiso 1 1 calc R . . . . C21 C -0.0763(7) -0.0849(6) 0.3235(3) 0.0255(15) Uani 1 1 d . . . . . H21 H -0.1375 -0.1574 0.3189 0.031 Uiso 1 1 calc R . . . . C22 C -0.0775(6) 0.0027(5) 0.2762(3) 0.0211(14) Uani 1 1 d . . . . . H22 H -0.1381 -0.0105 0.2388 0.025 Uiso 1 1 calc R . . . . C23 C 0.0100(6) 0.1099(5) 0.2833(3) 0.0174(13) Uani 1 1 d . . . . . H23 H 0.0076 0.1704 0.2511 0.021 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01457(13) 0.01502(14) 0.01327(14) -0.00232(9) 0.00004(8) -0.00175(9) P1 0.0143(7) 0.0133(8) 0.0133(8) -0.0012(6) 0.0011(6) -0.0009(6) N1 0.018(3) 0.019(3) 0.011(3) 0.003(2) 0.002(2) -0.001(2) N2 0.019(3) 0.024(3) 0.022(3) 0.007(2) -0.001(2) 0.001(2) N3 0.022(3) 0.025(3) 0.016(3) 0.000(2) 0.004(2) -0.002(2) C1 0.015(3) 0.024(3) 0.015(3) -0.001(3) 0.007(2) -0.004(3) C2 0.013(3) 0.022(3) 0.024(4) 0.009(3) -0.002(3) 0.000(2) C3 0.020(3) 0.019(3) 0.013(3) 0.005(2) -0.003(2) -0.002(3) C4 0.017(3) 0.010(3) 0.019(3) 0.002(2) 0.004(2) 0.004(2) C5 0.013(3) 0.011(3) 0.013(3) 0.006(2) 0.003(2) 0.001(2) C6 0.025(3) 0.022(4) 0.025(4) 0.012(3) 0.004(3) -0.004(3) C7 0.021(3) 0.030(4) 0.018(3) 0.007(3) 0.005(3) 0.007(3) C8 0.028(4) 0.039(4) 0.010(3) 0.001(3) -0.002(3) 0.003(3) C9 0.024(3) 0.016(3) 0.016(3) -0.001(2) -0.002(3) 0.001(3) C10 0.016(3) 0.020(3) 0.014(3) -0.002(2) 0.003(2) 0.001(2) C11 0.020(3) 0.024(4) 0.020(4) 0.004(3) 0.002(3) -0.005(3) C12 0.016(3) 0.026(4) 0.018(3) -0.003(3) 0.002(3) -0.002(3) C13 0.036(4) 0.013(3) 0.042(5) -0.002(3) 0.011(3) 0.007(3) C14 0.034(4) 0.006(3) 0.025(4) 0.003(3) 0.010(3) 0.004(3) C15 0.010(3) 0.020(3) 0.009(3) 0.002(2) -0.002(2) 0.001(2) C16 0.020(3) 0.022(3) 0.012(3) 0.003(3) -0.003(2) -0.001(3) C17 0.025(3) 0.017(3) 0.011(3) -0.003(2) -0.005(3) 0.004(3) C18 0.017(3) 0.008(3) 0.020(3) -0.003(2) 0.005(2) 0.002(2) C19 0.032(4) 0.020(3) 0.021(4) 0.000(3) 0.001(3) 0.000(3) C20 0.041(4) 0.017(4) 0.026(4) 0.008(3) 0.010(3) 0.005(3) C21 0.023(3) 0.015(3) 0.039(4) -0.004(3) 0.013(3) -0.002(3) C22 0.017(3) 0.019(3) 0.027(4) -0.008(3) 0.002(3) -0.006(3) C23 0.021(3) 0.014(3) 0.017(3) -0.001(2) 0.004(3) -0.002(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' 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 C16 Au1 P1 177.06(16) . . ? C5 P1 Au1 113.31(18) . . ? C10 P1 Au1 113.1(2) . . ? C10 P1 C5 107.2(2) . . ? C15 P1 Au1 112.79(18) . . ? C15 P1 C5 104.3(3) . . ? C15 P1 C10 105.4(2) . . ? C5 N1 C1 116.4(5) . . ? C6 N2 C10 116.8(5) . . ? C15 N3 C11 117.3(5) . . ? N1 C1 C2 123.7(5) . . ? C1 C2 C3 118.8(5) . . ? C2 C3 C4 118.2(5) . . ? C5 C4 C3 118.9(5) . . ? N1 C5 P1 112.8(4) . . ? N1 C5 C4 123.9(5) . . ? C4 C5 P1 123.0(4) . . ? N2 C6 C7 124.2(6) . . ? C6 C7 C8 118.5(6) . . ? C7 C8 C9 118.6(6) . . ? C8 C9 C10 119.3(6) . . ? N2 C10 P1 118.3(4) . . ? N2 C10 C9 122.5(6) . . ? C9 C10 P1 119.1(4) . . ? N3 C11 C12 122.8(6) . . ? C13 C12 C11 118.7(6) . . ? C12 C13 C14 119.5(6) . . ? C13 C14 C15 119.6(6) . . ? N3 C15 P1 113.5(4) . . ? N3 C15 C14 122.1(5) . . ? C14 C15 P1 124.4(4) . . ? C17 C16 Au1 174.6(5) . . ? C16 C17 C18 176.7(6) . . ? C19 C18 C17 121.0(5) . . ? C23 C18 C17 120.6(5) . . ? C23 C18 C19 118.3(5) . . ? C20 C19 C18 120.3(6) . . ? C21 C20 C19 121.0(6) . . ? C20 C21 C22 120.0(6) . . ? C21 C22 C23 120.1(6) . . ? C22 C23 C18 120.3(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 Au1 P1 2.2645(15) . ? Au1 C16 1.998(6) . ? P1 C5 1.821(5) . ? P1 C10 1.820(6) . ? P1 C15 1.817(5) . ? N1 C1 1.352(7) . ? N1 C5 1.336(6) . ? N2 C6 1.339(7) . ? N2 C10 1.345(7) . ? N3 C11 1.351(7) . ? N3 C15 1.341(7) . ? C1 C2 1.377(8) . ? C2 C3 1.385(7) . ? C3 C4 1.389(7) . ? C4 C5 1.377(8) . ? C6 C7 1.375(9) . ? C7 C8 1.379(8) . ? C8 C9 1.380(8) . ? C9 C10 1.388(8) . ? C11 C12 1.374(8) . ? C12 C13 1.357(8) . ? C13 C14 1.368(8) . ? C14 C15 1.369(7) . ? C16 C17 1.188(8) . ? C17 C18 1.446(8) . ? C18 C19 1.406(8) . ? C18 C23 1.399(8) . ? C19 C20 1.379(8) . ? C20 C21 1.367(9) . ? C21 C22 1.386(8) . ? C22 C23 1.391(7) . ?