#------------------------------------------------------------------------------
#$Date: 2024-04-19 07:39:35 +0300 (Fri, 19 Apr 2024) $
#$Revision: 291289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023087.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_2023087
loop_
_publ_author_name
'D\"oring, Cindy'
'Jones, Peter G.'
_publ_section_title
;
Crystal structures of trichlorido(4-methylpiperidine)gold(III) and two
polymorphs of tribromido(4-methylpiperidine)gold(III)
;
_journal_coeditor_code PK2705
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024002822
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Au Br3 (C6 H13 N)]'
_chemical_formula_moiety 'C6 H13 Au Br3 N'
_chemical_formula_sum 'C6 H13 Au Br3 N'
_chemical_formula_weight 535.87
_chemical_name_systematic
;
Tribromido(4-methylpiperidine)gold(III)
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 61
_space_group_name_Hall '-P 2ac 2ab'
_space_group_name_H-M_alt 'P b c a'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.6471(5)
_cell_length_b 8.7247(3)
_cell_length_c 21.0262(7)
_cell_measurement_reflns_used 5682
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 29.6930
_cell_measurement_theta_min 3.2160
_cell_volume 2320.08(14)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.37.35 (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.37.35 (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.37.35 (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
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 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method '\w scan'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0735
_diffrn_reflns_av_unetI/netI 0.0378
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 29
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_number 38297
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.033
_diffrn_reflns_theta_min 2.519
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 22.964
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.38001
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 3.068
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description needle
_exptl_crystal_F_000 1920
_exptl_crystal_size_max 0.14
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.03
_refine_diff_density_max 0.987
_refine_diff_density_min -0.994
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.035
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 105
_refine_ls_number_reflns 3371
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.035
_refine_ls_R_factor_all 0.0520
_refine_ls_R_factor_gt 0.0294
_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^)+(0.0081P)^2^+2.1449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0388
_refine_ls_wR_factor_ref 0.0429
_reflns_number_gt 2495
_reflns_number_total 3371
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file pk2705.cif
_cod_data_source_block 2b
_cod_original_cell_volume 2320.07(15)
_cod_database_code 2023087
_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 0.546
_shelx_hkl_file
;
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0 0 -3 155.646 183.376 8
0 0 -4 108715. 2100.76 2
0 0 -4 106645. 1968.97 9
0 0 -4 100982. 2709.39 8
0 0 -4 107836. 2183.46 7
0 0 4 110063. 1940.43 9
0 0 4 109692. 2090.50 2
0 0 4 111424. 2210.69 7
0 0 4 98022.8 2674.45 8
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5 11 9 286.929 361.285 8
5 11 10 269.804 300.097 8
-5 -11 -10 800.277 408.390 6
5 11 -10 186.395 291.544 8
-5 -11 -11-163.618 306.623 6
6 -11 0 2380.25 659.758 6
-6 -11 0 2530.34 702.969 6
6 11 0 1579.78 496.319 8
-6 11 0 1726.79 567.877 5
6 -11 1 145.124 395.698 6
6 11 1-196.243 251.338 3
-6 -11 -1 215.554 336.348 6
-6 -11 1 311.015 359.578 6
6 11 -1-245.638 291.751 8
-6 11 -1 750.031 467.142 5
6 11 1-33.4121 274.610 8
-6 11 1-91.4941 346.583 5
6 11 -2-1.51134 240.876 7
6 -11 2 352.060 388.976 6
6 11 2-182.496 320.677 3
-6 -11 -2-43.2883 331.257 6
-6 11 -2-23.8877 343.455 5
6 11 -2-506.669 285.134 8
6 11 2-96.4540 229.265 8
-6 11 2 642.280 451.928 5
6 11 -3-16.7249 213.202 7
6 11 3-87.4740 277.125 3
6 -11 3 68.1644 263.818 6
-6 -11 -3 0.94909 318.741 6
-6 11 -3-326.070 414.323 5
6 11 -3 357.965 357.402 8
6 11 3 207.764 282.785 8
-6 11 3 148.404 257.353 5
-6 11 4-59.1165 319.002 5
6 11 -4-279.060 314.828 7
6 -11 4 421.666 417.700 6
-6 -11 -4-52.4809 304.846 6
-6 11 -4 498.773 370.058 5
6 11 -4 130.669 234.284 8
6 11 4-79.8138 319.697 8
-6 11 5-176.023 295.894 5
6 11 -5-168.118 269.043 7
6 -11 5 440.208 406.318 6
-6 -11 -5-11.1213 255.530 6
-6 11 -5 329.392 332.499 5
6 11 5 354.147 339.811 8
6 11 -6 429.737 328.955 7
6 -11 6-394.026 395.760 6
-6 -11 -6 117.304 311.345 6
-6 11 -6-752.381 428.860 5
6 11 6 45.7841 285.379 8
6 11 -7 70.2867 240.977 7
6 -11 7 63.8038 295.498 6
-6 -11 -7-216.719 399.752 6
-6 11 -7-261.261 323.776 5
6 11 7-997.260 548.223 8
6 11 -8-24.4216 264.224 7
-6 -11 -8-165.465 268.618 6
6 11 9 156.722 334.859 8
6 11 -9-22.3960 315.340 7
-6 -11 -9-295.702 352.496 6
6 11 10-813.673 494.401 8
-7 11 0 599.094 439.033 5
-7 11 -1-433.299 419.783 5
-7 11 1 767.525 400.315 5
7 11 -2 729.701 391.149 7
7 11 2 970.103 458.195 3
-7 11 -2 410.444 356.388 5
-7 11 2 260.832 247.050 5
-7 11 3 197.044 306.085 5
7 11 -3-591.105 389.556 7
7 11 3-308.406 292.703 3
-7 -11 -3-369.418 416.699 6
-7 11 -3-885.634 488.534 5
-7 11 4 498.810 313.822 5
7 11 -4-68.2896 288.366 7
7 11 4-333.332 383.995 3
-7 -11 -4 211.328 319.939 6
-7 11 -4-674.758 446.172 5
-7 11 5-359.977 309.038 5
7 11 -5 254.367 370.322 7
7 11 5 42.7773 296.878 3
-7 -11 -5 155.959 300.435 6
-7 11 6 602.049 347.802 5
7 11 -6 479.292 334.211 7
7 11 6 941.958 522.466 3
-7 -11 -6 267.260 300.114 6
-7 11 7-500.445 319.043 5
7 11 -7-542.464 396.349 7
-7 -11 -7-346.968 280.734 6
7 11 -8 455.169 304.475 7
-7 -11 -8-153.520 327.235 6
7 11 -9-2.65854 290.535 7
-8 11 2 307.696 341.547 5
8 11 -2-280.663 308.143 7
8 11 2 215.106 347.063 3
-8 11 3 1082.59 522.546 5
8 11 -3 773.367 406.812 7
8 11 3-227.477 383.686 3
-8 11 4 314.912 393.209 5
8 11 -4 896.157 416.689 7
8 11 4 534.144 492.964 3
-8 11 5 803.349 429.883 5
-8 11 6-344.186 401.471 5
-8 11 7 650.301 410.098 5
9 11 2 709.960 367.421 3
-1 12 -9 2756.61 668.887 5
2 12 0 8923.44 1165.51 8
2 12 -1 10174.1 1259.50 8
2 12 -2-381.093 389.382 8
-2 12 -7 1666.29 559.256 5
-2 12 -8 1313.61 518.201 5
3 12 0 868.005 448.148 8
3 12 -1 13745.0 1457.90 8
3 12 1 14161.7 1479.74 8
3 12 -2 4225.02 841.730 8
3 12 2 5873.41 996.436 8
3 12 -3 5255.11 923.169 8
3 12 -4-35.1075 312.950 8
-3 12 -5 2594.06 630.062 5
-3 12 -6 690.866 487.523 5
-3 12 -7 3409.17 711.341 5
4 12 0 7778.73 1090.71 8
4 12 -1 6281.44 986.216 8
4 12 1 5108.08 905.397 8
4 12 -2-11.2130 305.694 8
4 12 2 76.2646 312.489 8
-4 12 -3 3175.56 715.413 5
4 12 -3 3584.87 793.780 8
-4 12 -4-9.57532 303.993 5
4 12 -4-73.9374 331.583 8
-4 12 -5 1552.70 537.835 5
4 12 -5 607.728 365.351 8
5 12 0-178.826 255.652 8
5 12 -1 4595.16 866.033 8
-5 12 -1 4280.67 786.080 5
5 12 1 4251.45 831.947 8
5 12 -2 3225.60 670.458 8
-5 12 -2 2534.23 616.494 5
-5 12 -3 502.462 351.383 5
5 12 -3 1705.51 539.857 8
5 12 3 1243.85 502.104 8
5 12 -4 1204.85 576.607 8
5 12 -5-246.163 285.139 8
-6 12 0 8027.85 1125.43 5
0 0 0 0.00 0.00 0
TITL Rennes in Pbca
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 0.71073 12.647128 8.724666 21.026178 90.0000 90.0000 90.0000
ZERR 12.00 0.000243 0.000152 0.000359 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H N Br Au
UNIT 72.00 156.00 12.00 36.00 12.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 86606
_shelx_res_file
;
TITL Rennes in Pbca
shelx.res
created by SHELXL-2019/3 at 10:11:57 on 08-Mar-2024
CELL 0.71073 12.647128 8.724666 21.026178 90.0000 90.0000 90.0000
ZERR 8.00 0.000510 0.000340 0.000720 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H N Au Br
UNIT 48.00 104.00 8.00 8.00 24.00
L.S. 8
FMAP 2
PLAN 10
SIZE 0.14 0.04 0.03
TEMP -173
SHEL 999 0.71
ACTA 60
BOND $H
CONF 2.45
EQIV $1 -x+1/2, y+1/2, z
EQIV $2 x+1/2, -y+1/2, -z
EQIV $3 -x+1/2, y-1/2, z
HTAB N11 Br1_$1
HTAB C12 Br2
HTAB C13 Br2_$2
HTAB C16 Br3_$1
RTAB DIST Au1 Au1_$1
RTAB DIST Au1 Au1_$3
RTAB ANGL Au1_$1 Au1 Au1_$3
RTAB DIST Au1 Br2_$3
RTAB DIST Au1 Br3_$1
RTAB DIST Br2 Au1_$1
RTAB ANGL Au1 Br2 Au1_$1
RTAB DIST Br3 Au1_$3
RTAB ANGL Au1 Br3 Au1_$3
WGHT 0.008100 2.144900
FVAR 0.49599
AU1 4 0.243730 0.306176 0.126360 11.00000 0.01025 0.00994 =
0.01190 -0.00021 0.00084 0.00053
BR1 5 0.054096 0.273276 0.120371 11.00000 0.01077 0.01837 =
0.02586 0.00177 0.00153 -0.00129
BR2 5 0.240266 0.472815 0.034112 11.00000 0.01507 0.01368 =
0.01351 0.00201 -0.00133 -0.00084
BR3 5 0.249508 0.131327 0.215921 11.00000 0.02069 0.01276 =
0.01335 0.00118 0.00168 0.00009
N11 3 0.406903 0.346503 0.128012 11.00000 0.01098 0.01251 =
0.01108 0.00007 -0.00185 -0.00065
H01 2 0.416296 0.453787 0.116399 11.00000 0.01930
C12 1 0.463827 0.252743 0.078417 11.00000 0.01628 0.02091 =
0.01344 -0.00751 0.00258 0.00090
AFIX 23
H12A 2 0.426683 0.261747 0.037140 11.00000 -1.20000
H12B 2 0.463810 0.143443 0.091066 11.00000 -1.20000
AFIX 0
C13 1 0.576882 0.308829 0.071441 11.00000 0.01462 0.02492 =
0.02068 -0.00110 0.00021 0.00245
AFIX 23
H13A 2 0.576259 0.415630 0.055540 11.00000 -1.20000
H13B 2 0.613889 0.244725 0.039599 11.00000 -1.20000
AFIX 0
C14 1 0.637265 0.302808 0.134126 11.00000 0.01112 0.01778 =
0.01982 0.00172 -0.00231 -0.00235
AFIX 13
H14 2 0.640778 0.193362 0.148091 11.00000 -1.20000
AFIX 0
C15 1 0.576202 0.392655 0.184477 11.00000 0.01273 0.01596 =
0.01739 -0.00210 -0.00784 0.00286
AFIX 23
H15A 2 0.612751 0.382498 0.225900 11.00000 -1.20000
H15B 2 0.575849 0.502588 0.172813 11.00000 -1.20000
AFIX 0
C16 1 0.462830 0.337175 0.191381 11.00000 0.01561 0.02108 =
0.01722 -0.00270 -0.00234 0.00080
AFIX 23
H16A 2 0.462434 0.229940 0.206773 11.00000 -1.20000
H16B 2 0.425261 0.401276 0.222985 11.00000 -1.20000
AFIX 0
C17 1 0.750352 0.361554 0.126640 11.00000 0.01776 0.03403 =
0.02410 0.00663 -0.00322 -0.00605
AFIX 137
H17A 2 0.748980 0.471144 0.116451 11.00000 -1.50000
H17B 2 0.785491 0.305515 0.092217 11.00000 -1.50000
H17C 2 0.789141 0.345693 0.166448 11.00000 -1.50000
AFIX 0
HKLF 4
REM Rennes in Pbca
REM wR2 = 0.0429, GooF = S = 1.035, Restrained GooF = 1.035 for all data
REM R1 = 0.0294 for 2495 Fo > 4sig(Fo) and 0.0520 for all 3371 data
REM 105 parameters refined using 0 restraints
END
WGHT 0.0081 2.1436
REM Highest difference peak 0.987, deepest hole -0.994, 1-sigma level 0.227
Q1 1 0.1990 0.4752 0.0684 11.00000 0.05 0.99
Q2 1 0.1084 0.1755 0.1210 11.00000 0.05 0.90
Q3 1 0.4019 0.4749 0.2308 11.00000 0.05 0.89
Q4 1 0.3585 0.4798 0.1202 11.00000 0.05 0.88
Q5 1 0.2572 0.2524 0.1875 11.00000 0.05 0.83
Q6 1 0.7807 0.2343 0.0716 11.00000 0.05 0.82
Q7 1 0.6213 0.3597 0.1902 11.00000 0.05 0.79
Q8 1 0.3236 0.3787 0.1491 11.00000 0.05 0.79
Q9 1 0.2814 0.2949 0.1821 11.00000 0.05 0.79
Q10 1 0.5560 0.1102 0.1743 11.00000 0.05 0.78
;
_shelx_res_checksum 57991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.24373(2) 0.30618(2) 0.12636(2) 0.01070(5) Uani d 1 . .
Br Br1 0.05410(4) 0.27328(5) 0.12037(2) 0.01833(11) Uani d 1 . .
Br Br2 0.24027(4) 0.47282(5) 0.03411(2) 0.01409(10) Uani d 1 . .
Br Br3 0.24951(4) 0.13133(5) 0.21592(2) 0.01560(10) Uani d 1 . .
N N11 0.4069(3) 0.3465(4) 0.12801(19) 0.0115(8) Uani d 1 . .
H H01 0.416(4) 0.454(5) 0.116(2) 0.019(14) Uiso d 1 . .
C C12 0.4638(4) 0.2527(5) 0.0784(2) 0.0169(11) Uani d 1 . .
H H12A 0.426683 0.261747 0.037140 0.020 Uiso calc 1 . .
H H12B 0.463810 0.143443 0.091066 0.020 Uiso calc 1 . .
C C13 0.5769(4) 0.3088(6) 0.0714(2) 0.0201(11) Uani d 1 . .
H H13A 0.576259 0.415630 0.055540 0.024 Uiso calc 1 . .
H H13B 0.613889 0.244725 0.039599 0.024 Uiso calc 1 . .
C C14 0.6373(4) 0.3028(5) 0.1341(2) 0.0162(10) Uani d 1 . .
H H14 0.640778 0.193362 0.148091 0.019 Uiso calc 1 . .
C C15 0.5762(4) 0.3927(5) 0.1845(2) 0.0154(11) Uani d 1 . .
H H15A 0.612751 0.382498 0.225900 0.018 Uiso calc 1 . .
H H15B 0.575849 0.502588 0.172813 0.018 Uiso calc 1 . .
C C16 0.4628(4) 0.3372(5) 0.1914(2) 0.0180(11) Uani d 1 . .
H H16A 0.462434 0.229940 0.206773 0.022 Uiso calc 1 . .
H H16B 0.425261 0.401276 0.222985 0.022 Uiso calc 1 . .
C C17 0.7504(4) 0.3616(6) 0.1266(2) 0.0253(11) Uani d 1 . .
H H17A 0.748980 0.471144 0.116451 0.038 Uiso calc 1 . .
H H17B 0.785491 0.305515 0.092217 0.038 Uiso calc 1 . .
H H17C 0.789141 0.345693 0.166448 0.038 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 0.01025(9) 0.00994(8) 0.01190(8) 0.00053(7) 0.00084(8) -0.00021(7)
Br1 0.0108(2) 0.0184(2) 0.0259(3) -0.00129(18) 0.0015(2) 0.0018(2)
Br2 0.0151(2) 0.0137(2) 0.0135(2) -0.0008(2) -0.0013(2) 0.00201(17)
Br3 0.0207(3) 0.0128(2) 0.0133(2) 0.0001(2) 0.0017(2) 0.00118(17)
N11 0.011(2) 0.0125(19) 0.011(2) -0.0006(15) -0.0018(17) 0.0001(16)
C12 0.016(3) 0.021(3) 0.013(2) 0.001(2) 0.003(2) -0.0075(19)
C13 0.015(3) 0.025(3) 0.021(3) 0.002(2) 0.000(2) -0.001(2)
C14 0.011(2) 0.018(2) 0.020(3) -0.002(2) -0.002(2) 0.002(2)
C15 0.013(3) 0.016(2) 0.017(3) 0.003(2) -0.008(2) -0.002(2)
C16 0.016(3) 0.021(3) 0.017(3) 0.001(2) -0.002(2) -0.003(2)
C17 0.018(3) 0.034(3) 0.024(3) -0.006(2) -0.003(3) 0.007(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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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 Br1 . . 176.50(11) y
N11 Au1 Br2 . . 86.00(11) y
Br1 Au1 Br2 . . 90.665(18) y
N11 Au1 Br3 . . 93.62(11) y
Br1 Au1 Br3 . . 89.751(18) y
Br2 Au1 Br3 . . 177.736(17) y
C12 N11 C16 . . 110.9(4) y
C12 N11 Au1 . . 111.6(3) y
C16 N11 Au1 . . 117.8(3) y
C12 N11 H01 . . 107(3) ?
C16 N11 H01 . . 102(3) ?
Au1 N11 H01 . . 106(3) ?
N11 C12 C13 . . 110.0(4) ?
N11 C12 H12A . . 109.7 ?
C13 C12 H12A . . 109.7 ?
N11 C12 H12B . . 109.7 ?
C13 C12 H12B . . 109.7 ?
H12A C12 H12B . . 108.2 ?
C12 C13 C14 . . 112.2(4) ?
C12 C13 H13A . . 109.2 ?
C14 C13 H13A . . 109.2 ?
C12 C13 H13B . . 109.2 ?
C14 C13 H13B . . 109.2 ?
H13A C13 H13B . . 107.9 ?
C13 C14 C15 . . 109.2(4) ?
C13 C14 C17 . . 111.6(4) ?
C15 C14 C17 . . 111.9(4) ?
C13 C14 H14 . . 108.0 ?
C15 C14 H14 . . 108.0 ?
C17 C14 H14 . . 108.0 ?
C16 C15 C14 . . 112.3(4) ?
C16 C15 H15A . . 109.1 ?
C14 C15 H15A . . 109.1 ?
C16 C15 H15B . . 109.1 ?
C14 C15 H15B . . 109.1 ?
H15A C15 H15B . . 107.9 ?
N11 C16 C15 . . 109.9(4) ?
N11 C16 H16A . . 109.7 ?
C15 C16 H16A . . 109.7 ?
N11 C16 H16B . . 109.7 ?
C15 C16 H16B . . 109.7 ?
H16A C16 H16B . . 108.2 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 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 . 2.094(4) y
Au1 Br1 . 2.4187(5) y
Au1 Br2 . 2.4244(5) y
Au1 Br3 . 2.4246(5) y
N11 C12 . 1.508(6) ?
N11 C16 . 1.511(6) ?
N11 H01 . 0.97(4) ?
C12 C13 . 1.518(7) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.524(7) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.527(6) ?
C14 C17 . 1.527(6) ?
C14 H14 . 1.0000 ?
C15 C16 . 1.520(7) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
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
N11 H01 Br1 8_665 0.97(4) 2.81(4) 3.759(4) 164(4) yes
C12 H12A Br2 . 0.99 2.99 3.542(5) 116.2 yes
C13 H13B Br2 4 0.99 2.93 3.903(5) 169.4 yes
C16 H16B Br3 8_665 0.99 2.99 3.750(5) 134.5 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
Br2 Au1 N11 C12 . . . . -78.0(3) y
Br3 Au1 N11 C12 . . . . 99.8(3) y
Br2 Au1 N11 C16 . . . . 152.0(3) y
Br3 Au1 N11 C16 . . . . -30.2(3) y
C16 N11 C12 C13 . . . . -58.4(5) ?
Au1 N11 C12 C13 . . . . 168.1(3) y
N11 C12 C13 C14 . . . . 57.4(5) ?
C12 C13 C14 C15 . . . . -55.0(5) ?
C12 C13 C14 C17 . . . . -179.2(4) y
C13 C14 C15 C16 . . . . 54.8(5) ?
C17 C14 C15 C16 . . . . 178.9(4) y
C12 N11 C16 C15 . . . . 58.0(5) ?
Au1 N11 C16 C15 . . . . -171.6(3) y
C14 C15 C16 N11 . . . . -56.8(5) ?