#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:06:04 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023169
loop_
_publ_author_name
'Döring, Cindy'
'Jones, Peter G.'
_publ_section_title
;
Crystal structures of four gold(I) complexes [AuL
2]+[AuX 2]- and a
by-product
(L·LH+)[AuBr2]-
(L = substituted pyridine, X = Cl or Br).
;
_journal_coeditor_code YZ2055
_journal_issue 'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 729
_journal_page_last 737
_journal_paper_doi 10.1107/S2056989024005437
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Au (C7 H9 N1)2] [Au Cl2]'
_chemical_formula_moiety 'C14 H18 Au N2 +, Au Cl2 -'
_chemical_formula_sum 'C14 H18 Au2 Cl2 N2'
_chemical_formula_weight 679.14
_chemical_name_systematic
;
Bis(3,5-dimethylpyridine)gold(I) dichloridoaurate(I)
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 105.356(5)
_cell_angle_beta 90.788(4)
_cell_angle_gamma 96.311(4)
_cell_formula_units_Z 2
_cell_length_a 6.7718(3)
_cell_length_b 8.5627(5)
_cell_length_c 15.1064(8)
_cell_measurement_reflns_used 11878
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 29.9440
_cell_measurement_theta_min 2.7940
_cell_volume 838.71(8)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2014)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2014)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2014)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method '\w scan'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0544
_diffrn_reflns_av_unetI/netI 0.0336
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 44852
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.959
_diffrn_reflns_theta_min 2.484
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 17.781
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.33029
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2014)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.689
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 616
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.01
_refine_diff_density_max 1.038
_refine_diff_density_min -0.874
_refine_ls_extinction_coef 0.00055(6)
_refine_ls_extinction_expression
'F~c~^*^ = kF~c~[1 + 0.001xF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method
;
SHELXL2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref 1.062
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 189
_refine_ls_number_reflns 5018
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.062
_refine_ls_R_factor_all 0.0323
_refine_ls_R_factor_gt 0.0220
_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^)+(0.0126P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0367
_refine_ls_wR_factor_ref 0.0395
_reflns_number_gt 4253
_reflns_number_total 5018
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2055.cif
_cod_data_source_block 3
_cod_depositor_comments
'Adding full bibliography for 2023167--2023171.cif.'
_cod_database_code 2023169
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.176
_shelx_estimated_absorpt_t_max 0.842
_shelx_hkl_file
;
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-9 3 -6-181.351 282.494 6
-9 3 -7 5593.77 981.979 16
-9 2 7 30.8358 235.984 21
-9 2 7 232.475 353.894 3
-9 2 6 68.6833 188.027 21
-9 2 6-441.084 353.558 17
-9 2 5 2921.17 590.914 21
-9 2 5 2680.77 669.786 17
-9 2 4 1170.41 397.339 21
-9 2 4 1890.33 513.820 17
-9 2 3 9315.90 998.579 21
-9 2 2 2868.72 560.379 21
9 -2 -2 4087.57 714.768 20
-9 2 2 3843.76 657.832 6
-9 2 1 10750.2 1054.49 21
9 -2 -1 12127.5 1203.18 20
9 -2 -1 9746.77 1017.65 7
-9 2 1 11112.0 1118.11 6
-9 2 0 1199.56 347.920 21
9 -2 0 2128.25 535.744 20
9 -2 0 2568.97 535.496 7
-9 2 0 3011.61 601.432 6
-9 2 -1 7111.74 858.739 21
9 -2 1 6173.94 878.830 20
9 -2 1 6455.56 829.612 7
-9 2 -1 7130.53 915.746 6
-9 2 -2 224.697 229.798 21
9 -2 2 422.329 338.154 20
-9 2 -2 459.525 290.502 16
9 -2 2 160.182 185.079 7
-9 2 -2 696.674 342.806 6
-9 2 -3 720.533 295.795 21
-9 2 -3 1729.73 518.626 16
9 -2 3 1353.94 397.314 7
-9 2 -3 1647.81 492.332 6
-9 2 -4 648.837 323.471 21
-9 2 -4 891.489 411.957 16
9 -2 4 1148.22 356.392 7
-9 2 -4 1177.26 437.266 6
-9 2 -5-0.88593 247.044 21
-9 2 -5-339.303 338.171 16
9 -2 5 429.035 268.705 7
-9 2 -5 9.34501 289.252 6
-9 2 -6 2593.56 568.315 21
-9 2 -6 2226.06 625.996 16
9 -2 6 3057.10 591.300 7
-9 2 -7-250.882 319.340 21
9 -2 7 337.210 236.505 7
-9 2 -8 3006.97 637.044 21
-9 1 7-421.421 392.648 17
-9 1 6 1047.44 421.063 21
-9 1 6 730.190 411.477 17
-9 1 5-17.6636 261.247 21
-9 1 5-328.667 345.177 17
-9 1 4 3699.81 653.065 21
9 -1 -4 2755.62 557.154 20
-9 1 3 36.2398 205.531 21
9 -1 -3 108.519 215.757 20
-9 1 2 2773.97 553.105 21
9 -1 -2 2393.80 534.512 20
9 -1 -2 3057.67 595.141 7
-9 1 2 2354.94 553.930 6
-9 1 1 309.132 294.251 21
9 -1 -1-342.883 312.395 20
-9 1 1 651.134 320.003 16
9 -1 -1-47.6668 248.517 7
-9 1 1-105.323 237.446 6
-9 1 0 962.083 363.239 21
9 -1 0 1574.69 467.946 20
-9 1 0 918.430 353.990 16
9 -1 0 1339.18 407.784 7
-9 1 0 1007.08 369.941 6
-9 1 -1-136.876 230.465 21
9 -1 1 660.948 352.720 20
-9 1 -1 434.261 317.120 16
9 -1 1 582.906 315.467 7
-9 1 -1 140.614 255.123 6
-9 1 -2 353.026 333.894 21
9 -1 2 51.0758 248.734 20
-9 1 -2-39.8612 244.880 16
9 -1 2 120.121 193.773 7
-9 1 -2-168.684 326.297 6
-9 1 -3 4321.52 690.377 21
-9 1 -3 2868.28 628.370 16
9 -1 3 4717.65 722.866 7
-9 1 -3 4025.35 706.842 6
-9 1 -4 2531.56 550.920 21
-9 1 -4 1120.64 419.180 16
9 -1 4 1883.67 460.719 7
-9 1 -5 8861.78 1017.25 21
-9 1 -5 8093.45 1102.78 16
9 -1 5 8968.56 1019.67 7
-9 1 -6 3399.84 644.126 21
9 -1 6 4082.49 697.462 7
-9 0 5 10398.3 1132.45 21
9 0 -5 12110.5 1141.00 20
-9 0 4 2372.53 545.477 21
9 0 -4 3298.11 617.158 20
-9 0 3 7270.53 923.768 21
9 0 -3 7377.08 902.545 20
-9 0 3 6460.59 851.529 16
9 0 -3 6997.14 920.846 7
-9 0 2 858.685 335.372 21
9 0 -2 180.874 229.009 20
-9 0 2 706.571 309.373 16
9 0 -2 769.577 335.910 7
-9 0 1 3042.13 583.897 21
9 0 -1 2796.32 588.298 20
-9 0 1 2513.92 558.372 16
9 0 -1 3390.77 645.383 7
-9 0 1 3236.34 638.712 6
-9 0 0 345.799 317.041 21
9 0 0-176.832 274.516 20
-9 0 0-79.7125 246.832 16
9 0 0-74.8473 298.583 7
-9 0 0-115.635 245.832 6
-9 0 -1 350.861 272.909 21
9 0 1 441.726 344.570 20
-9 0 -1 606.643 371.559 16
9 0 1 204.187 209.792 7
-9 0 -1 345.497 309.308 6
-9 0 -2 2150.82 527.770 21
9 0 2 2169.44 533.314 20
-9 0 -2 2691.40 597.634 16
9 0 2 3138.73 631.787 7
-9 0 -2 2029.17 529.648 6
-9 0 -3 285.905 341.261 21
-9 0 -3 261.235 202.342 16
9 0 3-272.058 286.310 7
-9 0 -4 2623.60 605.857 21
-9 0 -4 3443.23 702.059 16
9 0 4 4206.44 720.570 7
-9 -1 7 199.633 233.207 2
-9 -1 6 4891.54 736.198 2
-9 -1 5-201.125 319.265 2
9 1 -5-114.855 241.487 19
-9 -1 4 1062.32 371.984 2
9 1 -4 1712.94 458.804 20
-9 -1 4 1574.71 454.819 16
-9 -1 3 192.364 175.655 2
-9 -1 3-256.249 280.637 21
9 1 -3 191.192 238.872 20
-9 -1 3 733.593 387.740 16
9 1 -3 80.7778 246.548 7
-9 -1 2 79.4054 235.753 21
9 1 -2 387.410 296.634 20
-9 -1 2 562.528 312.267 16
9 1 -2 181.755 195.016 7
-9 -1 2-47.7188 211.931 2
-9 -1 1 1811.87 511.182 21
9 1 -1 2491.75 575.147 20
-9 -1 1 2159.79 537.862 16
9 1 -1 2472.58 592.846 7
-9 -1 1 2705.94 524.040 2
-9 -1 0 33.6497 255.119 21
9 1 0 931.087 390.460 20
-9 -1 0 456.863 296.307 16
9 1 0 21.4718 253.949 7
-9 -1 0-442.540 306.786 2
9 1 1 9222.88 1069.83 20
-9 -1 -1 9794.15 1124.46 16
-9 -1 -1 7805.64 909.679 2
-9 -1 -2 2359.54 586.323 16
-9 -1 -2 2315.84 509.636 2
-9 -1 -3 9339.28 1005.85 2
-9 -1 -4 4053.90 691.328 2
9 2 -7 8334.04 1011.44 19
9 2 -6 840.318 363.586 19
-9 -2 5 2571.39 568.294 2
9 2 -5 3759.56 675.682 19
-9 -2 4-202.030 219.184 2
9 2 -4-604.721 331.998 19
9 2 -3 1288.71 411.142 20
-9 -2 3 1877.89 531.431 16
-9 -2 3 454.832 268.119 2
9 2 -2 1112.19 410.030 20
-9 -2 2 870.908 374.303 16
-9 -2 2 612.119 345.963 2
9 2 -1 409.875 215.698 20
-9 -2 1 165.350 233.345 2
9 2 0 2240.68 556.875 20
-9 -2 0 3181.70 611.280 2
-9 -2 -1 135.917 233.967 2
-9 -2 -2 3543.92 650.469 2
9 3 -2 2102.46 509.386 20
9 3 -1 10178.3 1370.84 11
9 3 -1 9327.65 1069.65 20
9 3 0 2976.01 754.690 11
0 0 0 0.00 0.00 0
TITL Anklam in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 6.771762 8.562710 15.106424 105.3560 90.7882 96.3112
ZERR 3.00 0.000164 0.000235 0.000380 0.0023 0.0020 0.0021
LATT 1
SFAC C H N Cl Au
UNIT 42.00 54.00 6.00 3.00 3.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 99342
_shelx_res_file
;
TITL Anklam in P-1
shelx.res
created by SHELXL-2019/3 at 10:46:19 on 27-Mar-2024
CELL 0.71073 6.771762 8.562710 15.106424 105.3560 90.7882 96.3112
ZERR 2.00 0.00033 0.0005 0.00076 0.005 0.004 0.004
LATT 1
SFAC C H N Cl Au
UNIT 28.00 36.00 4.00 4.00 4.00
L.S. 6
FMAP 2
PLAN 10
TEMP -173
SIZE 0.15 0.15 0.01
ACTA 60
BOND $H
CONF
EQIV $1 x-1, y-1, z-1
EQIV $2 x, y-1, z
EQIV $3 -x, -y+1, -z+1
EQIV $4 x, y+1, z
EQIV $5 -x+1, -y+2, -z+1
HTAB C18 Cl1
HTAB C28 Cl1_$1
HTAB C12 Cl2
HTAB C22 Cl2
HTAB C26 Cl2_$2
HTAB C26 Au3_$2
HTAB C26 Au3_$3
HTAB C17 Cl2_$5
RTAB DIST Au1 Au1_$3
RTAB DIST Au1 Au3_$2
RTAB DIST Au1 Cl2
RTAB DIST Au1 Cl2_$3
RTAB DIST Au3 Au1_$4
RTAB DIST Au3 Au1_$3
RTAB ANGL Au1 Au1_$3 Au3
WGHT 0.012600
EXTI 0.000553
FVAR 1.30967
AU1 5 0.194044 0.416128 0.447556 11.00000 0.01280 0.01698 =
0.00988 0.00011 -0.00054 0.00158
AU2 5 0.500000 1.000000 1.000000 10.50000 0.02307 0.02408 =
0.01180 0.00230 -0.00070 0.00159
AU3 5 0.000000 1.000000 0.500000 10.50000 0.02985 0.01651 =
0.01332 0.00583 -0.00102 0.00124
CL1 4 0.529288 0.750612 1.018518 11.00000 0.04195 0.02703 =
0.01991 0.00544 -0.00290 0.00481
CL2 4 0.169826 0.818659 0.402986 11.00000 0.04204 0.01979 =
0.01935 0.00694 0.00423 0.00654
N11 3 0.298345 0.526374 0.576983 11.00000 0.01037 0.01850 =
0.01291 0.00245 -0.00032 0.00131
C12 1 0.328904 0.690569 0.604919 11.00000 0.01456 0.01687 =
0.01534 0.00418 0.00175 0.00400
AFIX 43
H12 2 0.302272 0.750675 0.562391 11.00000 -1.20000
AFIX 0
C13 1 0.397812 0.775183 0.693469 11.00000 0.01104 0.01632 =
0.01406 0.00102 0.00380 0.00160
C14 1 0.438631 0.683486 0.753507 11.00000 0.01040 0.01885 =
0.00954 0.00045 0.00035 -0.00169
AFIX 43
H14 2 0.485411 0.737610 0.814703 11.00000 -1.20000
AFIX 0
C15 1 0.412198 0.514030 0.725566 11.00000 0.01456 0.01936 =
0.01545 0.00566 0.00093 0.00141
C16 1 0.340812 0.439912 0.635532 11.00000 0.01377 0.01271 =
0.01458 0.00183 0.00168 0.00171
AFIX 43
H16 2 0.321583 0.324214 0.614935 11.00000 -1.20000
AFIX 0
C17 1 0.425078 0.958058 0.720422 11.00000 0.01823 0.01542 =
0.02211 0.00461 0.00043 0.00140
AFIX 137
H17A 2 0.546670 0.997066 0.694511 11.00000 -1.50000
H17B 2 0.435787 0.998634 0.787560 11.00000 -1.50000
H17C 2 0.310597 0.997990 0.696811 11.00000 -1.50000
AFIX 0
C18 1 0.457663 0.410976 0.788484 11.00000 0.03116 0.01993 =
0.01468 0.00632 -0.00101 0.00155
AFIX 137
H18A 2 0.559862 0.341875 0.762129 11.00000 -1.50000
H18B 2 0.336588 0.342098 0.795489 11.00000 -1.50000
H18C 2 0.506095 0.481966 0.848735 11.00000 -1.50000
AFIX 0
N21 3 0.107369 0.308215 0.315252 11.00000 0.00987 0.01463 =
0.01341 0.00159 0.00151 0.00121
C22 1 0.079481 0.398795 0.256270 11.00000 0.01440 0.01209 =
0.01876 0.00242 0.00034 0.00235
AFIX 43
H22 2 0.088903 0.514002 0.279473 11.00000 -1.20000
AFIX 0
C23 1 0.037945 0.330309 0.163852 11.00000 0.01287 0.01291 =
0.01837 0.00317 0.00152 0.00341
C24 1 0.026079 0.160868 0.131280 11.00000 0.02141 0.01689 =
0.00996 0.00100 0.00049 0.00299
AFIX 43
H24 2 -0.001606 0.110207 0.067693 11.00000 -1.20000
AFIX 0
C25 1 0.054281 0.065499 0.190765 11.00000 0.01701 0.01340 =
0.01697 0.00394 0.00057 0.00203
C26 1 0.094531 0.144563 0.282482 11.00000 0.01189 0.01469 =
0.01662 0.00506 0.00292 0.00293
AFIX 43
H26 2 0.113969 0.081270 0.324199 11.00000 -1.20000
AFIX 0
C27 1 0.008346 0.432886 0.099254 11.00000 0.03447 0.01765 =
0.01936 0.00630 -0.00236 0.00323
AFIX 137
H27A 2 0.010261 0.547109 0.134369 11.00000 -1.50000
H27B 2 -0.120006 0.395214 0.065353 11.00000 -1.50000
H27C 2 0.115449 0.423334 0.055848 11.00000 -1.50000
AFIX 0
C28 1 0.042821 -0.117117 0.157793 11.00000 0.02696 0.01325 =
0.01694 0.00183 0.00264 0.00352
AFIX 137
H28A 2 0.154670 -0.147117 0.118872 11.00000 -1.50000
H28B 2 -0.082559 -0.160796 0.122245 11.00000 -1.50000
H28C 2 0.048879 -0.162509 0.210764 11.00000 -1.50000
AFIX 0
HKLF 4
REM Anklam in P-1
REM wR2 = 0.0395, GooF = S = 1.062, Restrained GooF = 1.062 for all data
REM R1 = 0.0220 for 4253 Fo > 4sig(Fo) and 0.0323 for all 5018 data
REM 189 parameters refined using 0 restraints
END
WGHT 0.0126 0.0000
REM Highest difference peak 1.038, deepest hole -0.874, 1-sigma level 0.204
Q1 1 0.0416 0.4265 0.4514 11.00000 0.05 1.04
Q2 1 0.2341 0.4570 0.3923 11.00000 0.05 0.99
Q3 1 0.3798 0.3288 0.5794 11.00000 0.05 0.94
Q4 1 0.5276 0.4468 0.5601 11.00000 0.05 0.90
Q5 1 0.3627 1.0800 0.9988 11.00000 0.05 0.90
Q6 1 0.1117 0.4801 0.5621 11.00000 0.05 0.89
Q7 1 0.3873 0.8409 0.3955 11.00000 0.05 0.87
Q8 1 -0.0920 0.9796 0.4404 11.00000 0.05 0.85
Q9 1 0.1506 1.0141 0.4957 11.00000 0.05 0.84
Q10 1 0.0511 0.3434 0.4487 11.00000 0.05 0.83
;
_shelx_res_checksum 49795
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.19404(2) 0.41613(2) 0.44756(2) 0.01391(4) Uani d 1 . .
Au Au2 0.500000 1.000000 1.000000 0.02024(5) Uani d 1 . .
Au Au3 0.000000 1.000000 0.500000 0.01968(5) Uani d 1 . .
Cl Cl1 0.52929(15) 0.75061(11) 1.01852(7) 0.0298(2) Uani d 1 . .
Cl Cl2 0.16983(15) 0.81866(10) 0.40299(6) 0.0265(2) Uani d 1 . .
N N11 0.2983(4) 0.5264(3) 0.57698(19) 0.0143(6) Uani d 1 . .
C C12 0.3289(5) 0.6906(4) 0.6049(2) 0.0154(7) Uani d 1 . .
H H12 0.302272 0.750675 0.562391 0.019 Uiso calc 1 . .
C C13 0.3978(5) 0.7752(4) 0.6935(2) 0.0144(7) Uani d 1 . .
C C14 0.4386(4) 0.6835(4) 0.7535(2) 0.0138(7) Uani d 1 . .
H H14 0.485411 0.737610 0.814703 0.017 Uiso calc 1 . .
C C15 0.4122(5) 0.5140(4) 0.7256(2) 0.0163(7) Uani d 1 . .
C C16 0.3408(5) 0.4399(4) 0.6355(2) 0.0140(7) Uani d 1 . .
H H16 0.321583 0.324214 0.614935 0.017 Uiso calc 1 . .
C C17 0.4251(5) 0.9581(4) 0.7204(2) 0.0187(7) Uani d 1 . .
H H17A 0.546670 0.997066 0.694511 0.028 Uiso calc 1 . .
H H17B 0.435787 0.998634 0.787560 0.028 Uiso calc 1 . .
H H17C 0.310597 0.997990 0.696811 0.028 Uiso calc 1 . .
C C18 0.4577(5) 0.4110(4) 0.7885(2) 0.0217(8) Uani d 1 . .
H H18A 0.559862 0.341875 0.762129 0.033 Uiso calc 1 . .
H H18B 0.336588 0.342098 0.795489 0.033 Uiso calc 1 . .
H H18C 0.506095 0.481966 0.848735 0.033 Uiso calc 1 . .
N N21 0.1074(4) 0.3082(3) 0.31525(19) 0.0131(6) Uani d 1 . .
C C22 0.0795(5) 0.3988(4) 0.2563(2) 0.0154(7) Uani d 1 . .
H H22 0.088903 0.514002 0.279473 0.018 Uiso calc 1 . .
C C23 0.0379(5) 0.3303(4) 0.1639(2) 0.0148(7) Uani d 1 . .
C C24 0.0261(5) 0.1609(4) 0.1313(2) 0.0165(7) Uani d 1 . .
H H24 -0.001606 0.110207 0.067693 0.020 Uiso calc 1 . .
C C25 0.0543(5) 0.0655(4) 0.1908(2) 0.0158(7) Uani d 1 . .
C C26 0.0945(5) 0.1446(4) 0.2825(2) 0.0141(7) Uani d 1 . .
H H26 0.113969 0.081270 0.324199 0.017 Uiso calc 1 . .
C C27 0.0083(6) 0.4329(4) 0.0993(3) 0.0236(8) Uani d 1 . .
H H27A 0.010261 0.547109 0.134369 0.035 Uiso calc 1 . .
H H27B -0.120006 0.395214 0.065353 0.035 Uiso calc 1 . .
H H27C 0.115449 0.423334 0.055848 0.035 Uiso calc 1 . .
C C28 0.0428(5) -0.1171(4) 0.1578(2) 0.0194(7) Uani d 1 . .
H H28A 0.154670 -0.147117 0.118872 0.029 Uiso calc 1 . .
H H28B -0.082559 -0.160796 0.122245 0.029 Uiso calc 1 . .
H H28C 0.048879 -0.162509 0.210764 0.029 Uiso calc 1 . .
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 0.01280(7) 0.01698(7) 0.00988(7) 0.00158(5) -0.00054(5) 0.00011(5)
Au2 0.02307(11) 0.02408(10) 0.01180(10) 0.00159(8) -0.00070(8) 0.00230(8)
Au3 0.02985(11) 0.01651(9) 0.01332(10) 0.00124(8) -0.00102(8) 0.00583(7)
Cl1 0.0419(6) 0.0270(5) 0.0199(5) 0.0048(4) -0.0029(4) 0.0054(4)
Cl2 0.0420(6) 0.0198(4) 0.0194(5) 0.0065(4) 0.0042(4) 0.0069(4)
N11 0.0104(13) 0.0185(14) 0.0129(15) 0.0013(11) -0.0003(11) 0.0024(11)
C12 0.0146(16) 0.0169(16) 0.0153(18) 0.0040(13) 0.0017(13) 0.0042(13)
C13 0.0110(16) 0.0163(16) 0.0141(17) 0.0016(12) 0.0038(13) 0.0010(13)
C14 0.0104(15) 0.0188(16) 0.0095(16) -0.0017(12) 0.0004(12) 0.0005(13)
C15 0.0146(17) 0.0194(17) 0.0154(18) 0.0014(13) 0.0009(13) 0.0057(14)
C16 0.0138(16) 0.0127(15) 0.0146(17) 0.0017(12) 0.0017(13) 0.0018(13)
C17 0.0182(18) 0.0154(16) 0.0221(19) 0.0014(13) 0.0004(15) 0.0046(14)
C18 0.031(2) 0.0199(18) 0.0147(18) 0.0016(15) -0.0010(15) 0.0063(14)
N21 0.0099(13) 0.0146(13) 0.0134(15) 0.0012(10) 0.0015(11) 0.0016(11)
C22 0.0144(16) 0.0121(15) 0.0188(18) 0.0023(12) 0.0003(14) 0.0024(13)
C23 0.0129(16) 0.0129(15) 0.0184(18) 0.0034(12) 0.0015(13) 0.0032(13)
C24 0.0214(18) 0.0169(16) 0.0100(17) 0.0030(13) 0.0005(14) 0.0010(13)
C25 0.0170(17) 0.0134(15) 0.0170(18) 0.0020(13) 0.0006(14) 0.0039(13)
C26 0.0119(16) 0.0147(15) 0.0166(18) 0.0029(12) 0.0029(13) 0.0051(13)
C27 0.034(2) 0.0177(17) 0.019(2) 0.0032(15) -0.0024(16) 0.0063(15)
C28 0.0270(19) 0.0133(16) 0.0169(19) 0.0035(14) 0.0026(15) 0.0018(14)
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Au1 N21 . . 176.33(10) y
N11 Au1 Au1 . 2_566 75.62(7) y
N21 Au1 Au1 . 2_566 107.56(7) ?
Cl1 Au2 Cl1 . 2_677 180.0 y
Cl2 Au3 Cl2 . 2_576 180.0 y
C16 N11 C12 . . 119.4(3) y
C16 N11 Au1 . . 121.4(2) ?
C12 N11 Au1 . . 119.2(2) ?
N11 C12 C13 . . 122.5(3) ?
N11 C12 H12 . . 118.7 ?
C13 C12 H12 . . 118.7 ?
C12 C13 C14 . . 117.3(3) ?
C12 C13 C17 . . 119.7(3) ?
C14 C13 C17 . . 123.0(3) ?
C15 C14 C13 . . 121.2(3) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C14 C15 C16 . . 117.4(3) ?
C14 C15 C18 . . 122.5(3) ?
C16 C15 C18 . . 120.1(3) ?
N11 C16 C15 . . 122.3(3) ?
N11 C16 H16 . . 118.9 ?
C15 C16 H16 . . 118.9 ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C26 N21 C22 . . 119.0(3) y
C26 N21 Au1 . . 120.2(2) ?
C22 N21 Au1 . . 120.6(2) ?
N21 C22 C23 . . 122.4(3) ?
N21 C22 H22 . . 118.8 ?
C23 C22 H22 . . 118.8 ?
C22 C23 C24 . . 117.8(3) ?
C22 C23 C27 . . 121.7(3) ?
C24 C23 C27 . . 120.6(3) ?
C25 C24 C23 . . 120.8(3) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C26 C25 C24 . . 117.5(3) ?
C26 C25 C28 . . 120.4(3) ?
C24 C25 C28 . . 122.0(3) ?
N21 C26 C25 . . 122.6(3) ?
N21 C26 H26 . . 118.7 ?
C25 C26 H26 . . 118.7 ?
C23 C27 H27A . . 109.5 ?
C23 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C23 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 N11 . 2.013(3) y
Au1 N21 . 2.016(3) y
Au1 Au1 2_566 3.3495(3) y
Au2 Cl1 . 2.2551(9) y
Au2 Cl1 2_677 2.2551(9) ?
Au3 Cl2 . 2.2617(9) y
Au3 Cl2 2_576 2.2617(9) ?
N11 C16 . 1.342(4) ?
N11 C12 . 1.348(4) ?
C12 C13 . 1.388(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.390(5) ?
C13 C17 . 1.500(4) ?
C14 C15 . 1.390(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.394(4) ?
C15 C18 . 1.508(4) ?
C16 H16 . 0.9500 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
N21 C26 . 1.349(4) ?
N21 C22 . 1.351(4) ?
C22 C23 . 1.375(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.396(4) ?
C23 C27 . 1.500(5) ?
C24 C25 . 1.389(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.380(5) ?
C25 C28 . 1.503(4) ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C18 H18C Cl1 . 0.98 2.95 3.881(4) 159.8 yes
C28 H28B Cl1 1_444 0.98 2.96 3.934(4) 172.8 yes
C12 H12 Cl2 . 0.95 2.78 3.689(3) 160.0 yes
C22 H22 Cl2 . 0.95 2.77 3.670(3) 158.7 yes
C26 H26 Cl2 1_545 0.95 2.86 3.787(3) 163.8 yes
C26 H26 Au3 1_545 0.95 3.01 3.844(3) 147.6 yes
C26 H26 Au3 2_566 0.95 3.01 3.844(3) 147.6 yes
C17 H17A Cl2 2_676 0.98 3.00 3.941(4) 161.9 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N11 C12 C13 . . . . -1.9(5) ?
Au1 N11 C12 C13 . . . . 179.1(2) ?
N11 C12 C13 C14 . . . . 1.1(5) ?
N11 C12 C13 C17 . . . . -178.9(3) ?
C12 C13 C14 C15 . . . . 0.3(5) ?
C17 C13 C14 C15 . . . . -179.7(3) ?
C13 C14 C15 C16 . . . . -0.8(5) ?
C13 C14 C15 C18 . . . . 179.1(3) ?
C12 N11 C16 C15 . . . . 1.3(5) ?
Au1 N11 C16 C15 . . . . -179.7(2) ?
C14 C15 C16 N11 . . . . 0.0(5) ?
C18 C15 C16 N11 . . . . -180.0(3) ?
C26 N21 C22 C23 . . . . 0.1(5) ?
Au1 N21 C22 C23 . . . . 174.0(2) ?
N21 C22 C23 C24 . . . . -0.4(5) ?
N21 C22 C23 C27 . . . . -179.7(3) ?
C22 C23 C24 C25 . . . . 0.4(5) ?
C27 C23 C24 C25 . . . . 179.7(3) ?
C23 C24 C25 C26 . . . . -0.1(5) ?
C23 C24 C25 C28 . . . . -179.9(3) ?
C22 N21 C26 C25 . . . . 0.1(5) ?
Au1 N21 C26 C25 . . . . -173.8(2) ?
C24 C25 C26 N21 . . . . -0.1(5) ?
C28 C25 C26 N21 . . . . 179.6(3) ?