#------------------------------------------------------------------------------
#$Date: 2024-06-19 04:56:05 +0300 (Wed, 19 Jun 2024) $
#$Revision: 292461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023170.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_2023170
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 (C7 H9 N)2] [Au Br2]'
_chemical_formula_moiety 'C14 H18 Au N2 +, Au Br2 -'
_chemical_formula_sum 'C14 H18 Au2 Br2 N2'
_chemical_formula_weight 768.06
_chemical_name_systematic
;
Bis(3,5-dimethylpyridine)gold(I) dibromidoaurate(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 105.720(3)
_cell_angle_beta 90.741(3)
_cell_angle_gamma 98.242(3)
_cell_formula_units_Z 2
_cell_length_a 6.8343(2)
_cell_length_b 8.6676(3)
_cell_length_c 15.4049(6)
_cell_measurement_reflns_used 11289
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.3870
_cell_measurement_theta_min 2.7480
_cell_volume 868.05(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.947
_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 0.0550
_diffrn_reflns_av_unetI/netI 0.0337
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 47547
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.868
_diffrn_reflns_theta_min 2.470
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 21.476
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.25550
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2014)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.938
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 688
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.03
_refine_diff_density_max 1.241
_refine_diff_density_min -1.797
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.045
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 188
_refine_ls_number_reflns 5187
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.045
_refine_ls_R_factor_all 0.0373
_refine_ls_R_factor_gt 0.0260
_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^)+(0.0219P)^2^+1.2753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0503
_refine_ls_wR_factor_ref 0.0540
_reflns_number_gt 4424
_reflns_number_total 5187
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2055.cif
_cod_data_source_block 4
_cod_original_cell_volume 868.05(6)
_cod_database_code 2023170
_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 0.141
_shelx_estimated_absorpt_t_max 0.565
_shelx_hkl_file
;
0 0 2 132328. 3325.06 21
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0 0 2 137520. 3431.16 19
0 0 2 131770. 3328.60 26
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0 0 -2 136443. 3332.67 21
0 0 -2 135992. 3382.09 15
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0 0 3 170.773 205.681 17
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-9 0 3 12046.8 1259.38 8
9 0 -3 11355.0 1342.84 27
9 0 -3 13980.6 1482.13 14
-9 0 3 12622.5 1277.61 22
9 0 -3 12991.9 1375.67 12
9 0 -2 1400.61 507.301 12
-9 0 2 2562.73 576.661 20
9 0 -2 1624.44 606.768 11
9 0 -2 2548.37 657.562 27
9 0 -2 2889.96 709.632 14
9 0 -1 6383.45 985.391 12
-9 0 1 8289.00 1050.10 20
9 0 -1 6923.70 1009.15 11
9 0 -1 6966.76 926.277 28
9 0 -1 8367.00 1132.83 27
9 0 -1 7851.09 1104.08 14
-9 0 1 9423.14 1288.00 1
9 0 0 630.760 517.931 12
-9 0 0 73.8903 342.120 20
9 0 0-254.753 429.654 11
9 0 0 155.783 358.693 28
9 0 0-578.359 432.302 27
-9 0 0 170.523 421.087 1
9 0 0-169.367 402.848 14
9 0 1 1626.62 673.736 12
-9 0 -1 2388.80 629.013 20
9 0 1 1605.78 509.063 11
9 0 1 2571.39 585.923 28
9 0 1 2719.47 718.759 27
9 0 1 3698.46 787.001 14
-9 0 -1 2289.13 744.541 1
9 0 2 2997.67 725.356 12
-9 0 -2 2683.64 672.024 20
9 0 2 3063.40 658.042 28
-9 0 -3 908.918 445.691 20
9 0 3 1564.99 510.578 28
-9 0 -4 6306.52 1014.27 20
9 0 4 5088.81 831.222 28
9 0 5 1679.92 603.123 28
9 0 6 3878.51 766.059 28
9 1 -7 554.528 455.977 27
-9 -1 6 6056.93 992.594 22
-9 -1 6 6004.24 895.231 20
9 1 -6 7605.35 1057.83 27
-9 -1 6 6560.48 1001.60 8
-9 -1 5 240.787 387.845 22
-9 -1 5-21.3369 269.503 20
9 1 -5 715.495 459.000 27
-9 -1 5-145.182 314.138 8
9 1 -4 1615.80 497.193 12
-9 -1 4 2764.46 624.658 20
9 1 -4 1945.87 606.437 27
-9 -1 4 2665.42 640.057 8
-9 -1 4 1365.66 472.102 22
9 1 -3 1094.46 433.513 12
-9 -1 3 1605.15 559.634 20
9 1 -3 535.912 418.052 27
-9 -1 3 966.291 449.200 8
-9 -1 3 109.015 357.502 22
9 1 -2 252.846 395.141 12
-9 -1 2 599.406 334.400 20
9 1 -2 194.584 337.719 27
-9 -1 2 693.994 392.908 8
-9 -1 2-126.070 280.716 22
9 1 -1 4107.50 831.435 12
-9 -1 1 3401.01 727.660 20
9 1 -1 5608.56 950.038 27
9 1 0-27.1212 284.929 12
-9 -1 0 354.507 400.244 20
9 1 1 9892.63 1325.35 12
-9 -1 -1 8924.18 1196.70 20
-9 -1 -2 1156.23 484.553 20
-9 -2 8 4463.39 834.900 20
-9 -2 7 8959.49 1168.37 20
9 2 -7 9386.17 1188.46 27
-9 -2 6 4238.76 820.342 20
9 2 -6 5355.93 920.805 27
-9 -2 5 7174.81 1043.34 20
9 2 -5 8132.41 1100.11 27
-9 -2 5 9490.28 1216.33 8
-9 -2 5 5269.11 910.321 22
9 2 -4 1189.56 440.074 12
-9 -2 4 1081.44 511.856 20
9 2 -4 745.918 407.296 27
-9 -2 4 2128.95 624.046 8
-9 -2 4 1249.39 552.412 22
9 2 -3 1371.34 454.324 12
-9 -2 3 1252.29 500.296 20
9 2 -3 2374.31 626.904 27
-9 -2 3 1458.53 508.856 8
-9 -2 3 872.644 406.108 22
9 2 -2 498.266 392.479 12
-9 -2 2 790.941 417.595 20
-9 -2 2 903.706 418.295 8
-9 -2 2 438.459 338.446 22
9 2 -1 41.7880 274.560 12
-9 -2 1-51.2115 315.020 8
-9 -2 1 63.6619 285.585 22
9 2 0 3426.64 835.147 12
9 3 -3 2260.01 624.623 12
9 3 -2 741.734 381.329 12
-9 -3 2 786.467 405.780 8
-9 -3 2 1102.36 481.775 22
-9 -3 1 6519.24 965.496 8
-9 -3 1 7290.54 1021.10 22
0 0 0 0.00 0.00 0
TITL Coswig in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 6.834281 8.667643 15.404902 105.7196 90.7413 98.2416
ZERR 3.00 0.000115 0.000159 0.000284 0.0016 0.0014 0.0015
LATT 1
SFAC C H N Br Au
UNIT 42.00 54.00 6.00 6.00 6.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 9323
_shelx_res_file
;
TITL Coswig in P-1
shelx.res
created by SHELXL-2019/3 at 10:56:38 on 27-Mar-2024
CELL 0.71073 6.834281 8.667643 15.404902 105.7196 90.7413 98.2416
ZERR 2.00 0.00023 0.00032 0.00056 0.0032 0.0028 0.0030
LATT 1
SFAC C H N Br Au
UNIT 28.00 36.00 4.00 4.00 4.00
L.S. 6
FMAP 2
PLAN 10
SIZE 0.15 0.1 0.03
TEMP -173
ACTA 60
CONF
BOND $H
EQIV $1 -x, -y+1, -z+1
EQIV $2 -x+1, -y+1, -z+1
EQIV $3 x-1, y-1, z-1
EQIV $4 -x+1, -y+2, -z+1
EQIV $5 x, y-1, z
EQIV $6 -x+1, -y+1, -z+2
EQIV $7 x, y+1, z
HTAB C14 Br1
HTAB C18 Br1
HTAB C27 Br1_$1
HTAB C27 Br1_$2
HTAB C28 Br1_$3
HTAB C12 Br2
HTAB C17 Br2_$4
HTAB C22 Br2
HTAB C26 Br2_$5
RTAB DIST Br1 Br1_$6
RTAB DIST Au1 Au1_$1
RTAB DIST Au1 Au3_$5
RTAB DIST Au1 Br2
RTAB DIST Au3 Au1_$7
RTAB DIST Au3 Au1_$1
RTAB ANGL Au1 Au1_$1 Au3
WGHT 0.021900 1.275300
FVAR 1.45490
AU1 5 0.195702 0.418860 0.445928 11.00000 0.01280 0.02041 =
0.01248 0.00056 -0.00055 0.00253
AU2 5 0.500000 1.000000 1.000000 10.50000 0.02099 0.02163 =
0.01407 0.00371 0.00009 0.00233
AU3 5 0.000000 1.000000 0.500000 10.50000 0.02961 0.01742 =
0.01480 0.00501 -0.00004 0.00197
BR1 4 0.520063 0.736919 1.015232 11.00000 0.03379 0.02288 =
0.01936 0.00537 -0.00102 0.00489
BR2 4 0.205989 0.832746 0.406648 11.00000 0.03925 0.02185 =
0.02082 0.00760 0.00526 0.00813
N11 3 0.294284 0.523040 0.575112 11.00000 0.01119 0.01834 =
0.01355 0.00057 0.00097 0.00094
C12 1 0.326673 0.686090 0.607344 11.00000 0.01182 0.01885 =
0.01654 0.00496 0.00265 0.00418
AFIX 43
H12 2 0.303987 0.749753 0.567858 11.00000 -1.20000
AFIX 0
C13 1 0.391976 0.763991 0.696181 11.00000 0.01075 0.01522 =
0.01613 0.00398 0.00224 0.00258
C14 1 0.427309 0.668488 0.752224 11.00000 0.01237 0.01998 =
0.01259 0.00422 -0.00100 -0.00008
AFIX 43
H14 2 0.471316 0.718623 0.813470 11.00000 -1.20000
AFIX 0
C15 1 0.398901 0.499518 0.719601 11.00000 0.01360 0.01557 =
0.01950 0.00528 0.00248 0.00327
C16 1 0.330568 0.431854 0.630487 11.00000 0.01352 0.01497 =
0.02205 0.00318 0.00141 0.00068
AFIX 43
H16 2 0.308315 0.317109 0.607344 11.00000 -1.20000
AFIX 0
C17 1 0.422335 0.946763 0.727914 11.00000 0.02175 0.01581 =
0.02321 0.00290 0.00192 0.00227
AFIX 137
H17A 2 0.550060 0.989932 0.708878 11.00000 -1.50000
H17B 2 0.420962 0.982022 0.793930 11.00000 -1.50000
H17C 2 0.315707 0.987083 0.701549 11.00000 -1.50000
AFIX 0
C18 1 0.438131 0.393330 0.778502 11.00000 0.02887 0.01842 =
0.02275 0.00817 0.00085 0.00422
AFIX 137
H18A 2 0.315004 0.323694 0.783605 11.00000 -1.50000
H18B 2 0.487960 0.461321 0.838657 11.00000 -1.50000
H18C 2 0.537008 0.325742 0.751645 11.00000 -1.50000
AFIX 0
N21 3 0.114307 0.314180 0.314500 11.00000 0.00920 0.01693 =
0.01635 0.00152 0.00258 0.00108
C22 1 0.087951 0.405546 0.258137 11.00000 0.01201 0.01729 =
0.01915 0.00362 0.00175 0.00469
AFIX 43
H22 2 0.096229 0.519517 0.282510 11.00000 -1.20000
AFIX 0
C23 1 0.049250 0.338973 0.165990 11.00000 0.01524 0.01604 =
0.01822 0.00506 -0.00016 0.00322
C24 1 0.034632 0.171286 0.132415 11.00000 0.02153 0.01550 =
0.01038 -0.00053 -0.00108 0.00034
AFIX 43
H24 2 0.008230 0.121915 0.069543 11.00000 -1.20000
AFIX 0
C25 1 0.058055 0.075861 0.189417 11.00000 0.01283 0.01518 =
0.02241 0.00510 0.00100 0.00074
C26 1 0.098121 0.153132 0.280936 11.00000 0.01155 0.01738 =
0.01814 0.00631 0.00269 0.00149
AFIX 43
H26 2 0.114579 0.089239 0.321041 11.00000 -1.20000
AFIX 0
C27 1 0.022821 0.444849 0.104760 11.00000 0.03456 0.01950 =
0.01805 0.00618 -0.00278 0.00700
AFIX 137
H27A 2 0.031442 0.557834 0.140983 11.00000 -1.50000
H27B 2 -0.107061 0.409300 0.072230 11.00000 -1.50000
H27C 2 0.126917 0.436179 0.061299 11.00000 -1.50000
AFIX 0
C28 1 0.045113 -0.105350 0.155590 11.00000 0.02691 0.01614 =
0.02029 -0.00029 0.00097 0.00052
AFIX 137
H28A 2 -0.083934 -0.151890 0.123778 11.00000 -1.50000
H28B 2 0.060274 -0.150212 0.206816 11.00000 -1.50000
H28C 2 0.150565 -0.132027 0.114132 11.00000 -1.50000
AFIX 0
HKLF 4
REM Coswig in P-1
REM wR2 = 0.0540, GooF = S = 1.045, Restrained GooF = 1.045 for all data
REM R1 = 0.0260 for 4424 Fo > 4sig(Fo) and 0.0373 for all 5187 data
REM 188 parameters refined using 0 restraints
END
WGHT 0.0219 1.2752
REM Highest difference peak 1.241, deepest hole -1.797, 1-sigma level 0.235
Q1 1 0.0911 0.4063 0.5072 11.00000 0.05 1.24
Q2 1 0.6190 1.0515 1.0008 11.00000 0.05 1.22
Q3 1 0.1094 0.4495 0.3873 11.00000 0.05 1.22
Q4 1 0.1774 0.4018 0.4014 11.00000 0.05 1.22
Q5 1 0.3100 0.4046 0.5023 11.00000 0.05 1.20
Q6 1 0.1147 1.0278 0.4983 11.00000 0.05 1.19
Q7 1 0.0417 0.3978 0.4478 11.00000 0.05 1.17
Q8 1 -0.0078 0.9982 0.4523 11.00000 0.05 1.14
Q9 1 -0.0296 1.1180 0.4922 11.00000 0.05 1.08
Q10 1 0.1055 1.0034 0.4299 11.00000 0.05 1.05
;
_shelx_res_checksum 37691
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 0.19570(2) 0.41886(2) 0.44593(2) 0.01603(5) Uani d 1 . .
Au Au2 0.500000 1.000000 1.000000 0.01924(6) Uani d 1 . .
Au Au3 0.000000 1.000000 0.500000 0.02067(6) Uani d 1 . .
Br Br1 0.52006(7) 0.73692(6) 1.01523(3) 0.02540(10) Uani d 1 . .
Br Br2 0.20599(7) 0.83275(5) 0.40665(3) 0.02658(10) Uani d 1 . .
N N11 0.2943(5) 0.5230(4) 0.5751(2) 0.0152(7) Uani d 1 . .
C C12 0.3267(6) 0.6861(5) 0.6073(3) 0.0155(8) Uani d 1 . .
H H12 0.303987 0.749753 0.567858 0.019 Uiso calc 1 . .
C C13 0.3920(5) 0.7640(5) 0.6962(3) 0.0140(8) Uani d 1 . .
C C14 0.4273(6) 0.6685(5) 0.7522(3) 0.0153(8) Uani d 1 . .
H H14 0.471316 0.718623 0.813470 0.018 Uiso calc 1 . .
C C15 0.3989(6) 0.4995(5) 0.7196(3) 0.0160(8) Uani d 1 . .
C C16 0.3306(6) 0.4319(5) 0.6305(3) 0.0174(8) Uani d 1 . .
H H16 0.308315 0.317109 0.607344 0.021 Uiso calc 1 . .
C C17 0.4223(6) 0.9468(5) 0.7279(3) 0.0208(9) Uani d 1 . .
H H17A 0.550060 0.989932 0.708878 0.031 Uiso calc 1 . .
H H17B 0.420962 0.982022 0.793930 0.031 Uiso calc 1 . .
H H17C 0.315707 0.987083 0.701549 0.031 Uiso calc 1 . .
C C18 0.4381(7) 0.3933(5) 0.7785(3) 0.0228(9) Uani d 1 . .
H H18A 0.315004 0.323694 0.783605 0.034 Uiso calc 1 . .
H H18B 0.487960 0.461321 0.838657 0.034 Uiso calc 1 . .
H H18C 0.537008 0.325742 0.751645 0.034 Uiso calc 1 . .
N N21 0.1143(5) 0.3142(4) 0.3145(2) 0.0148(7) Uani d 1 . .
C C22 0.0880(6) 0.4055(5) 0.2581(3) 0.0162(8) Uani d 1 . .
H H22 0.096229 0.519517 0.282510 0.019 Uiso calc 1 . .
C C23 0.0492(6) 0.3390(5) 0.1660(3) 0.0164(8) Uani d 1 . .
C C24 0.0346(6) 0.1713(5) 0.1324(3) 0.0169(8) Uani d 1 . .
H H24 0.008230 0.121915 0.069543 0.020 Uiso calc 1 . .
C C25 0.0581(6) 0.0759(5) 0.1894(3) 0.0170(8) Uani d 1 . .
C C26 0.0981(6) 0.1531(5) 0.2809(3) 0.0155(8) Uani d 1 . .
H H26 0.114579 0.089239 0.321041 0.019 Uiso calc 1 . .
C C27 0.0228(7) 0.4448(5) 0.1048(3) 0.0236(10) Uani d 1 . .
H H27A 0.031442 0.557834 0.140983 0.035 Uiso calc 1 . .
H H27B -0.107061 0.409300 0.072230 0.035 Uiso calc 1 . .
H H27C 0.126917 0.436179 0.061299 0.035 Uiso calc 1 . .
C C28 0.0451(7) -0.1053(5) 0.1556(3) 0.0224(9) Uani d 1 . .
H H28A -0.083934 -0.151890 0.123778 0.034 Uiso calc 1 . .
H H28B 0.060274 -0.150212 0.206816 0.034 Uiso calc 1 . .
H H28C 0.150565 -0.132027 0.114132 0.034 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) 0.02041(8) 0.01248(8) 0.00253(6) -0.00055(6) 0.00056(6)
Au2 0.02099(11) 0.02163(12) 0.01407(12) 0.00233(9) 0.00009(9) 0.00371(9)
Au3 0.02961(13) 0.01742(11) 0.01480(12) 0.00197(9) -0.00004(9) 0.00501(9)
Br1 0.0338(2) 0.0229(2) 0.0194(2) 0.00489(18) -0.00102(19) 0.00537(18)
Br2 0.0392(3) 0.0218(2) 0.0208(2) 0.00813(19) 0.0053(2) 0.00760(18)
N11 0.0112(15) 0.0183(17) 0.0135(18) 0.0009(13) 0.0010(13) 0.0006(14)
C12 0.0118(17) 0.019(2) 0.017(2) 0.0042(15) 0.0026(15) 0.0050(16)
C13 0.0107(17) 0.0152(18) 0.016(2) 0.0026(14) 0.0022(15) 0.0040(16)
C14 0.0124(17) 0.020(2) 0.013(2) -0.0001(15) -0.0010(15) 0.0042(16)
C15 0.0136(18) 0.0156(19) 0.020(2) 0.0033(15) 0.0025(16) 0.0053(16)
C16 0.0135(18) 0.0150(19) 0.022(2) 0.0007(15) 0.0014(16) 0.0032(17)
C17 0.022(2) 0.016(2) 0.023(2) 0.0023(16) 0.0019(18) 0.0029(18)
C18 0.029(2) 0.018(2) 0.023(2) 0.0042(18) 0.0009(19) 0.0082(18)
N21 0.0092(14) 0.0169(16) 0.0163(18) 0.0011(12) 0.0026(13) 0.0015(14)
C22 0.0120(17) 0.0173(19) 0.019(2) 0.0047(15) 0.0017(16) 0.0036(16)
C23 0.0152(18) 0.0160(19) 0.018(2) 0.0032(15) -0.0002(16) 0.0051(16)
C24 0.022(2) 0.0155(19) 0.010(2) 0.0003(16) -0.0011(16) -0.0005(16)
C25 0.0128(18) 0.0152(19) 0.022(2) 0.0007(15) 0.0010(16) 0.0051(17)
C26 0.0115(17) 0.0174(19) 0.018(2) 0.0015(15) 0.0027(15) 0.0063(17)
C27 0.035(2) 0.020(2) 0.018(2) 0.0070(19) -0.0028(19) 0.0062(18)
C28 0.027(2) 0.016(2) 0.020(2) 0.0005(17) 0.0010(18) -0.0003(17)
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 N21 . . 176.50(13) y
Br1 Au2 Br1 . 2_677 180.0 y
Br2 Au3 Br2 2_576 . 180.0 y
C12 N11 C16 . . 119.1(4) y
C12 N11 Au1 . . 119.9(3) ?
C16 N11 Au1 . . 120.9(3) ?
N11 C12 C13 . . 122.3(4) ?
N11 C12 H12 . . 118.9 ?
C13 C12 H12 . . 118.9 ?
C12 C13 C14 . . 117.8(4) ?
C12 C13 C17 . . 119.4(4) ?
C14 C13 C17 . . 122.8(4) ?
C13 C14 C15 . . 120.8(4) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C16 C15 C14 . . 117.5(4) ?
C16 C15 C18 . . 120.6(4) ?
C14 C15 C18 . . 121.9(4) ?
N11 C16 C15 . . 122.4(4) ?
N11 C16 H16 . . 118.8 ?
C15 C16 H16 . . 118.8 ?
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 . . 119.1(4) y
C26 N21 Au1 . . 120.0(3) ?
C22 N21 Au1 . . 120.7(3) ?
N21 C22 C23 . . 122.3(4) ?
N21 C22 H22 . . 118.8 ?
C23 C22 H22 . . 118.8 ?
C22 C23 C24 . . 117.5(4) ?
C22 C23 C27 . . 121.0(4) ?
C24 C23 C27 . . 121.5(4) ?
C25 C24 C23 . . 120.8(4) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C24 C25 C26 . . 117.8(4) ?
C24 C25 C28 . . 122.4(4) ?
C26 C25 C28 . . 119.9(4) ?
N21 C26 C25 . . 122.4(4) ?
N21 C26 H26 . . 118.8 ?
C25 C26 H26 . . 118.8 ?
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 . 2.012(3) y
Au1 N21 . 2.016(4) y
Au1 Au1 2_566 3.4400(3) y
Au2 Br1 . 2.3775(5) y
Au2 Br1 2_677 2.3775(5) ?
Au3 Br2 2_576 2.3789(5) ?
Au3 Br2 . 2.3789(5) y
N11 C12 . 1.349(5) ?
N11 C16 . 1.353(6) ?
C12 C13 . 1.387(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.389(6) ?
C13 C17 . 1.508(6) ?
C14 C15 . 1.397(6) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.384(6) ?
C15 C18 . 1.503(6) ?
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 . 1.338(5) ?
N21 C22 . 1.350(5) ?
C22 C23 . 1.386(6) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.393(6) ?
C23 C27 . 1.509(6) ?
C24 C25 . 1.382(6) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.392(6) ?
C25 C28 . 1.504(6) ?
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
C14 H14 Br1 . 0.95 3.08 3.961(4) 155.0 yes
C18 H18B Br1 . 0.98 3.08 4.008(5) 159.2 yes
C27 H27B Br1 2_566 0.98 3.06 4.029(5) 172.2 yes
C27 H27C Br1 2_666 0.98 3.10 3.955(5) 146.5 yes
C28 H28A Br1 1_444 0.98 3.05 4.026(5) 173.3 yes
C12 H12 Br2 . 0.95 2.86 3.771(4) 160.3 yes
C17 H17A Br2 2_676 0.98 3.02 3.911(4) 151.4 yes
C22 H22 Br2 . 0.95 2.86 3.755(4) 158.3 yes
C26 H26 Br2 1_545 0.95 3.01 3.933(4) 165.5 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 . . . . -1.5(6) ?
Au1 N11 C12 C13 . . . . 179.1(3) ?
N11 C12 C13 C14 . . . . 1.1(6) ?
N11 C12 C13 C17 . . . . -179.2(4) ?
C12 C13 C14 C15 . . . . 0.4(6) ?
C17 C13 C14 C15 . . . . -179.4(4) ?
C13 C14 C15 C16 . . . . -1.4(6) ?
C13 C14 C15 C18 . . . . 179.3(4) ?
C12 N11 C16 C15 . . . . 0.4(6) ?
Au1 N11 C16 C15 . . . . 179.8(3) ?
C14 C15 C16 N11 . . . . 1.0(6) ?
C18 C15 C16 N11 . . . . -179.7(4) ?
C26 N21 C22 C23 . . . . -1.6(6) ?
Au1 N21 C22 C23 . . . . 174.2(3) ?
N21 C22 C23 C24 . . . . 1.1(6) ?
N21 C22 C23 C27 . . . . -179.3(4) ?
C22 C23 C24 C25 . . . . 0.0(6) ?
C27 C23 C24 C25 . . . . -179.6(4) ?
C23 C24 C25 C26 . . . . -0.5(6) ?
C23 C24 C25 C28 . . . . -179.4(4) ?
C22 N21 C26 C25 . . . . 1.1(6) ?
Au1 N21 C26 C25 . . . . -174.7(3) ?
C24 C25 C26 N21 . . . . 0.0(6) ?
C28 C25 C26 N21 . . . . 178.9(4) ?