#------------------------------------------------------------------------------
#$Date: 2024-06-19 04:56:05 +0300 (Wed, 19 Jun 2024) $
#$Revision: 292461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023167.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_2023167
loop_
_publ_author_name
'D\"oring, 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 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024005437
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Au (C6 H7 N1)2] [Au Br2]'
_chemical_formula_moiety 'C12 H14 Au N2 +, Au Br2 -'
_chemical_formula_sum 'C12 H14 Au2 Br2 N2'
_chemical_formula_weight 740.00
_chemical_name_systematic
;
Bis(2-methylpyridine)gold(I) dibromidoaurate(I)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 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 90
_cell_angle_beta 116.649(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.3717(7)
_cell_length_b 6.3844(3)
_cell_length_c 16.1850(8)
_cell_measurement_reflns_used 5716
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.0350
_cell_measurement_theta_min 2.7750
_cell_volume 1512.00(15)
_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 0.951
_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 0.0407
_diffrn_reflns_av_unetI/netI 0.0249
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 19772
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.866
_diffrn_reflns_theta_min 2.784
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 24.652
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.27474
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2014)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 3.251
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 1312
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.06
_exptl_crystal_size_min 0.02
_refine_diff_density_max 1.305
_refine_diff_density_min -1.164
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.104
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 84
_refine_ls_number_reflns 2268
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.104
_refine_ls_R_factor_all 0.0290
_refine_ls_R_factor_gt 0.0190
_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^)+(0.0112P)^2^+5.1398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0378
_refine_ls_wR_factor_ref 0.0407
_reflns_number_gt 1793
_reflns_number_total 2268
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2055.cif
_cod_data_source_block 1
_cod_original_cell_volume 1512.00(13)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2023167
_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 0.063
_shelx_estimated_absorpt_t_max 0.638
_shelx_hkl_file
;
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0 0 -2 303240. 5362.72 1
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0 0 -3 416.787 115.705 9
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0 0 -3 395.740 121.268 13
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0 0 -4 120782. 2778.29 15
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0 0 -6 457857. 8175.92 2
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0 0 -6 439638. 8288.37 9
0 0 -7 273.022 215.691 1
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0 0 8 130053. 3517.07 13
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-21 1 14 58.6648 326.302 7
-21 -1 14-281.177 335.600 15
21 -1 -14 1352.70 796.760 4
21 1 -13 89.2236 440.543 6
-21 -1 13 612.912 613.750 3
-21 1 13 406.120 272.935 15
-21 1 13 1365.82 690.856 7
21 -1 -13 222.651 337.760 4
-21 -1 13 37.5736 243.738 15
21 1 -12 3797.03 1033.14 6
21 1 -12 2355.23 744.890 12
-21 -1 12 2293.29 801.237 3
21 -1 -12 2917.11 824.601 4
-21 1 12 4121.63 1028.94 15
-21 1 12 4000.58 1086.44 7
-21 -1 12 3656.74 874.234 15
21 1 -11 1055.49 684.685 6
21 1 -11-87.8611 305.877 12
-21 -1 11 856.961 612.280 3
21 -1 -11 1207.66 602.426 4
-21 1 11-506.422 732.791 7
-21 1 11-212.128 367.429 15
-21 -1 11 149.431 318.981 15
21 1 -10 1367.19 675.588 6
21 1 -10 169.097 316.171 12
-21 -1 10 352.383 595.178 3
-21 1 10 613.865 507.215 3
-21 1 10 375.962 395.924 7
21 -1 -10 213.983 325.197 4
-21 1 10 1060.75 582.700 15
-21 -1 10 24.6948 243.823 15
21 1 -9 452.526 486.134 6
21 1 -9 810.013 506.159 12
-21 -1 9-42.8152 418.311 3
-21 1 9 1870.40 750.195 3
21 -1 -9-307.660 281.806 4
-21 1 9 973.814 502.971 15
-21 -1 9 962.097 527.154 15
21 1 -8 1758.22 794.490 6
21 1 -8 850.398 513.857 12
-21 -1 8 2114.80 782.540 3
-21 1 8 1678.75 573.528 3
21 -1 -8 2664.96 778.711 4
-21 1 8 1483.23 571.330 15
-21 -1 8 1064.55 438.706 15
21 1 -7-159.141 391.545 6
21 1 -7 241.596 445.159 12
-21 -1 7 206.571 336.829 3
-21 1 7 59.7686 296.131 3
21 -1 -7-670.709 554.456 4
-21 1 7 175.299 326.408 15
-21 -1 7 282.351 394.702 15
21 1 -6 2153.90 1020.56 6
21 1 -6 2037.95 804.998 12
-21 -1 6 2350.08 762.844 3
-21 1 6 920.264 450.975 3
21 -1 -6 1662.20 706.232 8
-21 1 6 2539.98 736.404 15
-21 -1 6 2225.35 716.464 15
21 1 -5 1261.42 655.942 12
-21 -1 5 842.106 356.619 3
-21 1 5-100.018 408.740 3
-21 1 5 792.540 415.818 1
21 -1 -5 943.642 581.034 8
21 1 -5 900.077 513.177 8
-21 1 5 743.352 514.129 15
-21 -1 5 802.065 555.644 15
21 1 -5-183.351 459.858 6
21 -1 -4 473.594 618.459 12
21 1 -4 1065.84 719.773 12
-21 -1 4-392.720 643.254 3
-21 1 4 427.183 511.841 3
-21 1 4 576.027 291.222 1
21 -1 -4-224.485 372.745 8
21 1 -4-152.325 384.134 8
-21 1 4-138.415 494.024 15
-21 -1 4-129.414 320.524 15
21 1 -4 956.233 798.654 6
21 -1 -3 295.036 475.294 12
21 1 -3 1361.30 532.016 12
-21 -1 3 1075.90 573.189 3
21 -1 -3 387.322 295.368 8
21 1 -3-186.221 379.748 8
-21 1 3 13.4987 278.994 1
-21 1 3 203.255 370.668 15
-21 -1 3 722.646 417.165 15
21 -1 -2 1710.57 652.912 13
-21 -1 2 2021.62 712.824 3
21 1 -2 2111.21 703.397 8
-21 -1 2 968.509 393.967 15
-21 -1 1 481.544 389.869 3
21 1 -1-98.0809 419.634 8
-21 -1 1-424.717 419.573 15
21 1 0 1528.06 536.090 8
-21 3 14 6.25926 485.242 2
21 3 -13 956.225 607.262 6
21 3 -13 702.225 511.055 12
-21 3 13 1164.20 550.207 2
21 3 -12 168.852 462.405 6
21 3 -12 26.2724 324.262 12
21 3 -11 21.2607 381.153 12
21 -3 -11 694.708 571.928 4
21 3 -10-277.814 500.498 12
21 -3 -10 480.948 531.652 4
21 3 -9 1801.55 709.880 12
21 -3 -9 4014.93 1070.04 4
21 -3 -8-371.344 426.909 4
21 -3 -7 714.105 590.083 4
21 -3 -6-348.671 343.179 4
22 0 -16 22917.5 2332.28 10
22 0 -15 913.866 493.125 10
-22 0 14 20549.3 2162.46 15
-22 0 14 24157.6 2691.20 7
-22 0 13 500.134 504.389 15
22 0 -12 50389.9 3680.35 4
-22 0 12 49448.4 3402.20 15
22 0 -12 54255.4 3962.58 6
-22 0 11-820.023 453.808 3
-22 0 11-418.963 429.952 15
22 0 -11-543.075 489.675 4
22 0 -11-561.630 570.916 6
-22 0 10 30679.2 2818.43 3
22 0 -10 32060.3 2725.67 4
-22 0 10 28527.8 2588.31 15
22 0 -10 35596.5 3214.41 6
-22 0 9-637.059 491.561 3
-22 0 9 240.072 328.387 15
22 0 -9-318.857 394.632 6
-22 0 8 36350.4 2986.93 3
-22 0 8 35319.6 2856.15 15
22 0 -8 39664.4 3452.59 6
22 0 -7 949.368 454.947 12
-22 0 7 896.935 588.231 3
-22 0 7-100.419 430.125 15
22 0 -6 68015.3 4164.35 12
-22 0 6 61572.2 3822.16 15
-22 0 6 65335.8 3943.21 3
22 0 -5 197.316 516.756 12
-22 0 5 864.313 539.959 3
22 0 -5-593.595 505.762 8
-22 0 5-282.946 486.387 15
22 0 -4 32534.8 2917.51 12
22 0 -4 30392.0 2668.20 8
-22 0 4 32453.5 2712.22 15
-22 0 4 27061.8 2443.52 3
-22 0 3 255.721 292.756 3
22 2 -15 10675.0 1816.59 6
22 2 -14 4754.26 1228.23 6
22 2 -14 5763.31 1189.50 12
22 2 -13 24122.7 2440.28 12
22 2 -13 26630.5 2874.34 6
22 2 -12 12629.6 1979.60 6
22 2 -12 11761.0 1748.00 12
22 2 -11 25675.9 2586.27 12
22 -2 -11 29640.7 2792.43 4
22 2 -11 29771.0 3107.91 6
22 2 -10 7379.55 1370.31 12
-22 2 10 6913.41 1321.33 3
22 -2 -10 8871.16 1522.50 4
22 2 -9 17090.2 2144.21 12
-22 2 9 18454.6 2076.68 3
22 -2 -9 18974.0 2119.97 4
22 2 -8 7607.49 1430.57 12
-22 2 8 11430.4 1623.55 3
22 -2 -8 9249.11 1441.14 4
-22 2 7 34604.8 2773.39 3
-22 2 6 18328.2 2032.18 1
23 1 -13-182.570 422.450 6
-23 -1 13 51.6772 258.640 15
23 1 -12-262.677 448.086 6
-23 -1 12 494.072 390.186 15
23 -1 -11-498.338 550.728 4
-23 -1 11-560.863 482.040 15
23 1 -10 1538.39 638.857 12
23 -1 -10 1541.61 668.353 4
-23 -1 10 1114.08 518.294 15
23 1 -9 1520.47 684.628 12
-23 -1 9 618.786 420.990 15
23 1 -8-522.428 590.138 12
-23 -1 8 2225.76 755.483 15
-23 1 6 912.685 519.330 3
0 0 0 0.00 0.00 0
TITL Stade in C2/c
REM C2/c (#15 in standard setting)
CELL 0.71073 16.371740 6.384391 16.185002 90.0000 116.6492 90.0000
ZERR 9.00 0.000357 0.000123 0.000383 0.0000 0.0028 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H N Br Au
UNIT 54.00 63.00 9.00 9.00 9.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 13416
_shelx_res_file
;
TITL Stade in C2/c
shelx.res
created by SHELXL-2019/3 at 11:45:47 on 26-Mar-2024
CELL 0.71073 16.371740 6.384391 16.185002 90.0000 116.6492 90.0000
ZERR 4.00 0.00072 0.00025 0.00077 0.0000 0.0056 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H N Br Au
UNIT 48.00 56.00 8.00 8.00 8.00
L.S. 6
FMAP 2
PLAN 10
SIZE 0.25 0.06 0.02
TEMP -173
OMIT -3 1 2
OMIT 1 1 0
OMIT 3 1 0
EQIV $1 -x+1/2, -y+3/2, -z+2
EQIV $2 x+1/2, y-1/2, z
HTAB C17 Br1_$1
HTAB C14 Au2_$2
ACTA 60
CONF
BOND $H
WGHT 0.011200 5.139800
FVAR 0.90788
AU1 5 0.000000 0.419746 0.750000 10.50000 0.00881 0.01696 =
0.01346 0.00000 0.00573 0.00000
AU2 5 0.000000 0.919508 0.750000 10.50000 0.00994 0.01992 =
0.01375 0.00000 0.00495 0.00000
BR1 4 0.044656 0.921353 0.912626 11.00000 0.01998 0.02878 =
0.01402 0.00011 0.00620 0.00081
N11 3 0.112793 0.421548 0.728501 11.00000 0.01248 0.01388 =
0.01793 -0.00049 0.00768 -0.00001
C12 1 0.198428 0.428341 0.799324 11.00000 0.01595 0.00880 =
0.02320 0.00035 0.00721 -0.00102
C13 1 0.274068 0.432668 0.781495 11.00000 0.01333 0.00963 =
0.03125 0.00096 0.00847 -0.00120
AFIX 43
H13 2 0.334013 0.436936 0.831171 11.00000 -1.20000
AFIX 0
C14 1 0.261567 0.430730 0.691469 11.00000 0.02189 0.01542 =
0.04479 -0.00254 0.02536 0.00129
AFIX 43
H14 2 0.312952 0.434924 0.678944 11.00000 -1.20000
AFIX 0
C15 1 0.174264 0.422684 0.619326 11.00000 0.03061 0.01750 =
0.02881 -0.00349 0.02177 -0.00310
AFIX 43
H15 2 0.164670 0.421694 0.556923 11.00000 -1.20000
AFIX 0
C16 1 0.101167 0.416107 0.640482 11.00000 0.01951 0.01897 =
0.02116 -0.00157 0.01081 -0.00339
AFIX 43
H16 2 0.040936 0.407493 0.591510 11.00000 -1.20000
AFIX 0
C17 1 0.206651 0.432882 0.894891 11.00000 0.01863 0.02714 =
0.01842 0.00074 0.00379 0.00008
AFIX 137
H17A 2 0.172327 0.552494 0.901163 11.00000 -1.50000
H17B 2 0.271147 0.446328 0.939583 11.00000 -1.50000
H17C 2 0.181879 0.302807 0.906718 11.00000 -1.50000
AFIX 0
HKLF 4
REM Stade in C2/c
REM wR2 = 0.0407, GooF = S = 1.104, Restrained GooF = 1.104 for all data
REM R1 = 0.0190 for 1793 Fo > 4sig(Fo) and 0.0290 for all 2268 data
REM 84 parameters refined using 0 restraints
END
WGHT 0.0112 5.1397
REM Highest difference peak 1.305, deepest hole -1.164, 1-sigma level 0.189
Q1 1 0.0000 0.7809 0.7500 10.50000 0.05 1.31
Q2 1 0.0000 0.5640 0.7500 10.50000 0.05 1.25
Q3 1 0.0000 1.0374 0.7500 10.50000 0.05 1.06
Q4 1 0.0445 0.9186 0.7556 11.00000 0.05 0.82
Q5 1 0.0789 0.4210 0.7917 11.00000 0.05 0.76
Q6 1 0.2417 0.4624 0.7913 11.00000 0.05 0.71
Q7 1 0.0367 0.8351 0.9920 11.00000 0.05 0.68
Q8 1 0.0183 0.9099 0.7887 11.00000 0.05 0.67
Q9 1 0.1432 0.2755 0.9654 11.00000 0.05 0.66
Q10 1 0.0495 1.0269 0.9169 11.00000 0.05 0.64
;
_shelx_res_checksum 50844
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.000000 0.41975(3) 0.750000 0.01280(5) Uani d 1 . .
Au Au2 0.000000 0.91951(4) 0.750000 0.01467(6) Uani d 1 . .
Br Br1 0.04466(3) 0.92135(7) 0.91263(3) 0.02145(9) Uani d 1 . .
N N11 0.1128(2) 0.4215(5) 0.7285(2) 0.0144(6) Uani d 1 . .
C C12 0.1984(3) 0.4283(6) 0.7993(3) 0.0166(8) Uani d 1 . .
C C13 0.2741(3) 0.4327(6) 0.7815(3) 0.0186(8) Uani d 1 . .
H H13 0.334013 0.436936 0.831171 0.022 Uiso calc 1 . .
C C14 0.2616(3) 0.4307(7) 0.6915(3) 0.0235(9) Uani d 1 . .
H H14 0.312952 0.434924 0.678944 0.028 Uiso calc 1 . .
C C15 0.1743(3) 0.4227(7) 0.6193(3) 0.0225(9) Uani d 1 . .
H H15 0.164670 0.421694 0.556923 0.027 Uiso calc 1 . .
C C16 0.1012(3) 0.4161(7) 0.6405(3) 0.0192(8) Uani d 1 . .
H H16 0.040936 0.407493 0.591510 0.023 Uiso calc 1 . .
C C17 0.2067(3) 0.4329(7) 0.8949(3) 0.0231(9) Uani d 1 . .
H H17A 0.172327 0.552494 0.901163 0.035 Uiso calc 1 . .
H H17B 0.271147 0.446328 0.939583 0.035 Uiso calc 1 . .
H H17C 0.181879 0.302807 0.906718 0.035 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 0.00881(9) 0.01696(11) 0.01346(10) 0.000 0.00573(7) 0.000
Au2 0.00994(10) 0.01992(11) 0.01375(10) 0.000 0.00495(8) 0.000
Br1 0.01998(19) 0.0288(2) 0.01402(17) 0.00081(19) 0.00620(15) 0.00011(18)
N11 0.0125(15) 0.0139(15) 0.0179(16) 0.0000(13) 0.0077(13) -0.0005(14)
C12 0.0160(19) 0.0088(17) 0.023(2) -0.0010(16) 0.0072(16) 0.0003(16)
C13 0.0133(18) 0.0096(18) 0.031(2) -0.0012(15) 0.0085(17) 0.0010(17)
C14 0.022(2) 0.015(2) 0.045(3) 0.0013(18) 0.025(2) -0.0025(19)
C15 0.031(2) 0.017(2) 0.029(2) -0.0031(19) 0.022(2) -0.0035(18)
C16 0.020(2) 0.019(2) 0.021(2) -0.0034(18) 0.0108(17) -0.0016(17)
C17 0.019(2) 0.027(2) 0.018(2) 0.0001(19) 0.0038(17) 0.0007(18)
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'
Br Br -0.2901 2.4595 '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 N11 . 2_556 179.35(19) y
N11 Au1 Au2 . . 89.67(9) y
N11 Au1 Au2 2_556 . 89.67(9) ?
N11 Au1 Au2 . 1_545 90.33(9) y
N11 Au1 Au2 2_556 1_545 90.33(9) ?
Au2 Au1 Au2 . 1_545 180.0 y
Br1 Au2 Br1 . 2_556 179.44(2) y
Br1 Au2 Au1 . . 90.282(12) y
Br1 Au2 Au1 2_556 . 90.282(12) ?
Br1 Au2 Au1 . 1_565 89.718(12) y
Br1 Au2 Au1 2_556 1_565 89.718(12) ?
Au1 Au2 Au1 . 1_565 180.0 y
C16 N11 C12 . . 119.7(3) y
C16 N11 Au1 . . 118.2(3) ?
C12 N11 Au1 . . 122.1(3) ?
N11 C12 C13 . . 120.3(4) ?
N11 C12 C17 . . 117.1(4) ?
C13 C12 C17 . . 122.7(4) ?
C14 C13 C12 . . 119.7(4) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C15 . . 120.0(4) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C14 C15 C16 . . 118.2(4) ?
C14 C15 H15 . . 120.9 ?
C16 C15 H15 . . 120.9 ?
N11 C16 C15 . . 122.1(4) ?
N11 C16 H16 . . 119.0 ?
C15 C16 H16 . . 119.0 ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 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 . 2.027(3) y
Au1 N11 2_556 2.027(3) ?
Au1 Au2 . 3.1907(4) y
Au1 Au2 1_545 3.1937(4) y
Au2 Br1 . 2.3951(4) y
Au2 Br1 2_556 2.3951(4) ?
N11 C16 . 1.350(5) ?
N11 C12 . 1.356(5) ?
C12 C13 . 1.392(6) ?
C12 C17 . 1.492(6) ?
C13 C14 . 1.378(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.383(6) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.385(6) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 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
C17 H17B Br1 7_567 0.98 3.01 3.971(4) 167.2 yes
C14 H14 Au2 3_545 0.95 2.75 3.581(4) 146.8 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
N11 Au1 Au2 Br1 2_556 . . . 70.36(9) y
N11 Au1 Au2 Br1 . . . . -109.64(9) y
C16 N11 C12 C13 . . . . 0.9(6) ?
Au1 N11 C12 C13 . . . . -179.0(3) ?
C16 N11 C12 C17 . . . . -179.7(4) ?
Au1 N11 C12 C17 . . . . 0.5(5) ?
N11 C12 C13 C14 . . . . 0.2(6) ?
C17 C12 C13 C14 . . . . -179.2(4) ?
C12 C13 C14 C15 . . . . -0.6(6) ?
C13 C14 C15 C16 . . . . -0.2(6) ?
C12 N11 C16 C15 . . . . -1.7(6) ?
Au1 N11 C16 C15 . . . . 178.2(3) ?
C14 C15 C16 N11 . . . . 1.3(6) ?