#------------------------------------------------------------------------------
#$Date: 2024-04-19 07:39:35 +0300 (Fri, 19 Apr 2024) $
#$Revision: 291289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023085.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_2023085
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 Cl3 (C6 H13 N)]'
_chemical_formula_moiety 'C6 H13 Au Cl3 N'
_chemical_formula_sum 'C6 H13 Au Cl3 N'
_chemical_formula_weight 402.49
_chemical_name_systematic
;
Trichlorido(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 12.5716(6)
_cell_length_b 8.3940(3)
_cell_length_c 20.3319(7)
_cell_measurement_reflns_used 7041
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.3250
_cell_measurement_theta_min 2.5820
_cell_volume 2145.54(15)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.36.28 (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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 0.0795
_diffrn_reflns_av_unetI/netI 0.0287
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 53277
_diffrn_reflns_theta_full 29.000
_diffrn_reflns_theta_max 29.127
_diffrn_reflns_theta_min 2.577
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 14.404
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.70240
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 2.492
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description needle
_exptl_crystal_F_000 1488
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.03
_exptl_crystal_size_min 0.01
_refine_diff_density_max 0.863
_refine_diff_density_min -0.859
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.046
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 105
_refine_ls_number_reflns 2887
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.046
_refine_ls_R_factor_all 0.0426
_refine_ls_R_factor_gt 0.0242
_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^+2.0478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0383
_refine_ls_wR_factor_ref 0.0419
_reflns_number_gt 2134
_reflns_number_total 2887
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file pk2705.cif
_cod_data_source_block 1
_cod_original_cell_volume 2145.53(14)
_cod_database_code 2023085
_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 0.144
_shelx_estimated_absorpt_t_max 0.869
_shelx_hkl_file
;
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3 11 10-56.7727 123.529 13
4 -11 0-61.8492 157.424 2
4 11 0-329.996 229.525 1
4 -11 -1 262.184 178.210 2
4 11 -1-141.331 152.716 1
4 -11 1 134.102 117.324 2
4 11 1 98.9233 159.651 1
-4 11 -1 227.579 178.177 10
4 -11 2-95.4574 114.946 2
4 11 -2 51.6234 130.030 1
4 11 2-232.915 206.604 1
4 -11 -2-95.3811 174.996 2
-4 11 -2-212.204 198.557 10
4 -11 3 400.236 237.680 2
4 11 3 169.302 140.197 1
4 11 -3 176.808 185.972 1
-4 11 -3-160.223 196.387 10
4 11 -4 70.1333 158.615 1
-4 11 -4 159.130 152.602 10
4 11 4-270.371 204.380 1
4 11 5 211.668 143.867 1
4 11 -5 203.652 173.000 1
-4 11 5 283.082 125.474 5
-4 11 -5 86.2723 143.717 10
4 11 6-11.6722 121.432 1
4 11 -6 22.5596 122.466 1
-4 11 6-244.171 190.808 5
-4 11 -6 63.4752 122.002 10
4 11 7 367.949 227.170 1
-4 11 7 136.837 102.252 5
-4 11 -7 118.330 198.377 10
-4 11 8 145.665 156.511 5
5 -11 0 97.0556 110.615 2
5 11 0 335.641 214.616 1
5 -11 -1 122.164 126.321 2
5 -11 1 350.785 197.370 2
5 11 1-117.604 179.456 1
5 11 -1 218.894 195.574 1
5 -11 -2 340.328 200.566 2
5 11 -2 533.123 279.011 1
5 11 2 594.675 274.343 1
5 11 3-62.8483 150.713 1
5 11 -3 64.2830 121.569 1
-5 11 -3 61.1969 127.859 6
5 -11 -3 504.287 271.660 2
-5 11 -3 247.423 227.213 10
-5 11 -4-140.932 165.303 6
5 11 -4 334.764 231.854 1
5 11 4-187.367 184.501 1
-5 11 -4-184.733 190.872 10
5 -11 -5 388.319 202.055 9
-5 11 -5 57.0051 146.206 6
5 11 5 28.7374 155.791 1
-5 11 5 199.220 187.656 5
-5 11 -5 254.311 191.155 10
5 -11 -6 68.6545 84.8624 9
5 11 6-386.718 206.844 1
-5 11 6-141.410 200.246 5
-5 11 -6 213.974 206.124 10
5 -11 -7-156.822 190.929 9
5 11 7 19.6484 173.723 1
-5 11 7-228.249 236.461 5
-5 11 -7 90.7957 140.498 10
5 11 8 40.2147 117.576 1
5 11 9 158.937 170.772 1
6 -11 0 425.716 232.207 2
6 -11 -1 251.672 192.998 2
6 -11 -2-124.204 176.746 2
-6 11 -2 193.795 191.532 6
6 -11 -3-79.9802 137.030 2
-6 11 -3 330.247 199.173 6
-6 11 -4-70.5528 161.561 6
6 -11 -4 73.0843 158.628 2
-6 11 -5-42.3567 172.594 6
6 -11 -6 207.925 180.344 9
-6 11 -6-191.149 176.840 6
-6 11 6-214.397 202.216 5
-6 11 -6-220.864 216.452 10
-6 11 7-292.351 240.923 5
-6 11 -7 19.9638 111.754 10
-7 11 0-32.8347 132.947 6
-7 11 -1-273.709 200.490 6
7 -11 -2 133.196 145.247 2
-7 11 -2 614.392 275.036 6
-7 11 -2 274.572 210.957 12
7 -11 -3-283.133 218.795 2
-7 11 -3 142.457 165.456 6
-7 11 -3 271.508 200.218 12
-7 11 -4 397.099 202.781 12
0 12 4 208.147 155.757 10
-1 12 1 3086.97 551.499 10
-1 12 2 479.843 252.050 10
-2 12 0 1718.34 420.851 10
0 0 0 0.00 0.00 0
TITL Oxford in Pbca
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 0.71073 12.571619 8.393956 20.331872 90.0000 90.0000 90.0000
ZERR 11.00 0.000275 0.000143 0.000355 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
UNIT 99.00 143.00 11.00 11.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 46886
_shelx_res_file
;
TITL Oxford in Pbca
shelx.res
created by SHELXL-2019/3 at 09:26:26 on 08-Mar-2024
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 0.71073 12.571619 8.393956 20.331872 90.0000 90.0000 90.0000
ZERR 8.00 0.000550 0.000290 0.000710 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 Cl
UNIT 48.00 104.00 8.00 8.00 24.00
L.S. 8
FMAP 2
PLAN 10
SIZE 0.22 0.03 0.01
TEMP -173
SHEL 999 0.73
ACTA 58
BOND $H
CONF 2.4
EQIV $1 -x+1/2, y+1/2, z
EQIV $2 x+1/2, -y+1/2, -z
EQIV $3 -x+1, y+1/2, -z+1/2
EQIV $4 x+1/2, y, -z+1/2
EQIV $5 -x+1/2, y-1/2, z
HTAB N11 Cl1_$1
HTAB C15 Cl1_$1
HTAB C13 Cl2_$2
HTAB C15 Cl3_$3
HTAB C15 Cl3_$4
HTAB C16 Cl3_$1
RTAB DIST Au1 Au1_$1
RTAB DIST Au1 Au1_$5
RTAB DIST Au1 Cl2_$5
RTAB DIST Au1 Cl3_$1
RTAB DIST Cl1 Cl2_$5
RTAB ANGL Au1 Cl1 Cl2_$5
RTAB DIST Cl2 Au1_$1
RTAB ANGL Au1 Cl2 Au1_$1
RTAB DIST Cl2 CL3_$1
RTAB ANGL Au1 Cl2 Cl3_$1
RTAB DIST Cl3 Au1_$5
RTAB ANGL Au1 Cl3 Au1_$5
RTAB DIST Cl3 Cl2_$5
RTAB ANGL Au1 Cl3 Cl2_$5
WGHT 0.010500 2.047800
FVAR 0.40722
AU1 4 0.243095 0.308640 0.125397 11.00000 0.01234 0.00980 =
0.01163 -0.00063 0.00052 0.00022
CL1 5 0.062179 0.270390 0.119033 11.00000 0.01532 0.01715 =
0.02250 0.00092 0.00141 -0.00357
CL2 5 0.239628 0.472999 0.035943 11.00000 0.01872 0.01297 =
0.01386 0.00194 -0.00213 -0.00106
CL3 5 0.250680 0.139109 0.213051 11.00000 0.02268 0.01268 =
0.01347 0.00153 0.00192 -0.00062
N11 3 0.405055 0.352579 0.127401 11.00000 0.01212 0.01097 =
0.01890 0.00109 -0.00038 0.00010
H01 2 0.413442 0.458700 0.115568 11.00000 0.01625
C12 1 0.462744 0.251834 0.076827 11.00000 0.01374 0.02099 =
0.01458 -0.00705 0.00385 0.00038
AFIX 23
H12A 2 0.461894 0.138753 0.090652 11.00000 -1.20000
H12B 2 0.426095 0.260030 0.033863 11.00000 -1.20000
AFIX 0
C13 1 0.576423 0.308357 0.070003 11.00000 0.01276 0.02268 =
0.01614 -0.00252 0.00216 0.00127
AFIX 23
H13A 2 0.576749 0.418818 0.052940 11.00000 -1.20000
H13B 2 0.613978 0.240127 0.037781 11.00000 -1.20000
AFIX 0
C14 1 0.635550 0.303325 0.135633 11.00000 0.01279 0.01980 =
0.01862 0.00240 -0.00015 -0.00103
AFIX 13
H14 2 0.637276 0.190175 0.150987 11.00000 -1.20000
AFIX 0
C15 1 0.574753 0.400379 0.186166 11.00000 0.01791 0.01910 =
0.01314 -0.00338 -0.00652 0.00138
AFIX 23
H15A 2 0.610893 0.391913 0.229285 11.00000 -1.20000
H15B 2 0.575131 0.513867 0.172913 11.00000 -1.20000
AFIX 0
C16 1 0.460775 0.344066 0.193046 11.00000 0.01838 0.02480 =
0.01186 -0.00419 -0.00241 -0.00019
AFIX 23
H16A 2 0.459812 0.233002 0.209420 11.00000 -1.20000
H16B 2 0.422949 0.411771 0.225335 11.00000 -1.20000
AFIX 0
C17 1 0.750490 0.360397 0.127757 11.00000 0.01927 0.02633 =
0.02232 0.00662 -0.00367 -0.00433
AFIX 137
H17A 2 0.750776 0.472073 0.113702 11.00000 -1.50000
H17B 2 0.786546 0.295036 0.094620 11.00000 -1.50000
H17C 2 0.787735 0.350621 0.169907 11.00000 -1.50000
AFIX 0
HKLF 4
REM Oxford in Pbca
REM wR2 = 0.0419, GooF = S = 1.046, Restrained GooF = 1.046 for all data
REM R1 = 0.0242 for 2134 Fo > 4sig(Fo) and 0.0426 for all 2887 data
REM 105 parameters refined using 0 restraints
END
WGHT 0.0105 2.0478
REM Highest difference peak 0.863, deepest hole -0.859, 1-sigma level 0.165
Q1 1 0.2405 0.1771 0.1271 11.00000 0.05 0.86
Q2 1 0.2435 0.4579 0.1258 11.00000 0.05 0.84
Q3 1 0.0200 0.3105 0.1124 11.00000 0.05 0.79
Q4 1 0.0542 0.2222 0.1312 11.00000 0.05 0.73
Q5 1 0.1058 0.2897 0.1121 11.00000 0.05 0.72
Q6 1 0.1626 0.3632 0.1267 11.00000 0.05 0.70
Q7 1 0.5218 0.3028 0.0772 11.00000 0.05 0.69
Q8 1 0.0765 0.2879 0.1393 11.00000 0.05 0.66
Q9 1 0.1612 0.4816 0.0716 11.00000 0.05 0.60
Q10 1 0.7007 0.6042 0.1656 11.00000 0.05 0.56
;
_shelx_res_checksum 34170
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 0.24309(2) 0.30864(2) 0.12540(2) 0.01126(5) Uani d 1 . .
Cl Cl1 0.06218(8) 0.27039(12) 0.11903(6) 0.0183(2) Uani d 1 . .
Cl Cl2 0.23963(8) 0.47300(12) 0.03594(5) 0.0152(2) Uani d 1 . .
Cl Cl3 0.25068(9) 0.13911(12) 0.21305(5) 0.0163(2) Uani d 1 . .
N N11 0.4051(3) 0.3526(4) 0.12740(19) 0.0140(7) Uani d 1 . .
H H01 0.413(3) 0.459(5) 0.116(2) 0.016(12) Uiso d 1 . .
C C12 0.4627(4) 0.2518(5) 0.0768(2) 0.0164(10) Uani d 1 . .
H H12A 0.461894 0.138753 0.090652 0.020 Uiso calc 1 . .
H H12B 0.426095 0.260030 0.033863 0.020 Uiso calc 1 . .
C C13 0.5764(3) 0.3084(5) 0.0700(2) 0.0172(9) Uani d 1 . .
H H13A 0.576749 0.418818 0.052940 0.021 Uiso calc 1 . .
H H13B 0.613978 0.240127 0.037781 0.021 Uiso calc 1 . .
C C14 0.6356(3) 0.3033(5) 0.1356(2) 0.0171(9) Uani d 1 . .
H H14 0.637276 0.190175 0.150987 0.020 Uiso calc 1 . .
C C15 0.5748(4) 0.4004(5) 0.1862(2) 0.0167(9) Uani d 1 . .
H H15A 0.610893 0.391913 0.229285 0.020 Uiso calc 1 . .
H H15B 0.575131 0.513867 0.172913 0.020 Uiso calc 1 . .
C C16 0.4608(3) 0.3441(5) 0.1930(2) 0.0183(10) Uani d 1 . .
H H16A 0.459812 0.233002 0.209420 0.022 Uiso calc 1 . .
H H16B 0.422949 0.411771 0.225335 0.022 Uiso calc 1 . .
C C17 0.7505(3) 0.3604(5) 0.1278(2) 0.0226(9) Uani d 1 . .
H H17A 0.750776 0.472073 0.113702 0.034 Uiso calc 1 . .
H H17B 0.786546 0.295036 0.094620 0.034 Uiso calc 1 . .
H H17C 0.787735 0.350621 0.169907 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 0.01234(7) 0.00980(8) 0.01163(7) 0.00022(6) 0.00052(7) -0.00063(6)
Cl1 0.0153(5) 0.0172(5) 0.0225(6) -0.0036(4) 0.0014(5) 0.0009(5)
Cl2 0.0187(5) 0.0130(5) 0.0139(5) -0.0011(4) -0.0021(4) 0.0019(4)
Cl3 0.0227(5) 0.0127(5) 0.0135(4) -0.0006(4) 0.0019(5) 0.0015(4)
N11 0.0121(16) 0.0110(17) 0.0189(18) 0.0001(13) -0.0004(16) 0.0011(16)
C12 0.014(2) 0.021(3) 0.015(2) 0.0004(17) 0.0039(19) -0.0070(17)
C13 0.013(2) 0.023(3) 0.016(2) 0.001(2) 0.0022(17) -0.0025(19)
C14 0.013(2) 0.020(2) 0.019(2) -0.0010(18) -0.0001(17) 0.0024(19)
C15 0.018(2) 0.019(2) 0.013(2) 0.0014(18) -0.0065(18) -0.0034(17)
C16 0.018(2) 0.025(3) 0.012(2) -0.0002(19) -0.0024(17) -0.0042(18)
C17 0.019(2) 0.026(2) 0.022(2) -0.0043(18) -0.004(2) 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'
Cl Cl 0.1484 0.1585 '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 Cl3 . . 93.13(11) y
N11 Au1 Cl2 . . 85.80(11) y
Cl3 Au1 Cl2 . . 178.07(4) y
N11 Au1 Cl1 . . 176.94(11) y
Cl3 Au1 Cl1 . . 89.90(4) y
Cl2 Au1 Cl1 . . 91.18(4) y
C16 N11 C12 . . 110.6(3) y
C16 N11 Au1 . . 117.8(3) y
C12 N11 Au1 . . 111.0(3) y
C16 N11 H01 . . 103(3) ?
C12 N11 H01 . . 108(3) ?
Au1 N11 H01 . . 106(3) ?
C13 C12 N11 . . 109.8(3) ?
C13 C12 H12A . . 109.7 ?
N11 C12 H12A . . 109.7 ?
C13 C12 H12B . . 109.7 ?
N11 C12 H12B . . 109.7 ?
H12A C12 H12B . . 108.2 ?
C12 C13 C14 . . 111.8(3) ?
C12 C13 H13A . . 109.3 ?
C14 C13 H13A . . 109.3 ?
C12 C13 H13B . . 109.3 ?
C14 C13 H13B . . 109.3 ?
H13A C13 H13B . . 107.9 ?
C15 C14 C13 . . 109.4(3) ?
C15 C14 C17 . . 112.2(4) ?
C13 C14 C17 . . 111.1(3) ?
C15 C14 H14 . . 108.0 ?
C13 C14 H14 . . 108.0 ?
C17 C14 H14 . . 108.0 ?
C16 C15 C14 . . 111.8(3) ?
C16 C15 H15A . . 109.3 ?
C14 C15 H15A . . 109.3 ?
C16 C15 H15B . . 109.3 ?
C14 C15 H15B . . 109.3 ?
H15A C15 H15B . . 107.9 ?
N11 C16 C15 . . 110.0(3) ?
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 . 2.070(3) y
Au1 Cl3 . 2.2826(10) y
Au1 Cl2 . 2.2832(10) y
Au1 Cl1 . 2.3006(10) y
N11 C16 . 1.509(5) ?
N11 C12 . 1.516(5) ?
N11 H01 . 0.93(4) ?
C12 C13 . 1.512(6) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.528(6) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.518(6) ?
C14 C17 . 1.531(6) ?
C14 H14 . 1.0000 ?
C15 C16 . 1.515(6) ?
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 Cl1 8_665 0.93(4) 2.64(4) 3.535(4) 163(4) yes
C15 H15B Cl1 8_665 0.99 2.97 3.804(4) 142.7 yes
C13 H13B Cl2 4 0.99 2.82 3.798(4) 170.6 yes
C15 H15A Cl3 3_655 0.99 2.95 3.610(4) 124.9 yes
C15 H15A Cl3 6_656 0.99 2.99 3.728(4) 131.8 yes
C16 H16B Cl3 8_665 0.99 2.91 3.656(5) 132.8 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
Cl3 Au1 N11 C16 . . . . -30.0(3) y
Cl2 Au1 N11 C16 . . . . 151.6(3) y
Cl3 Au1 N11 C12 . . . . 98.8(3) y
Cl2 Au1 N11 C12 . . . . -79.6(3) y
C16 N11 C12 C13 . . . . -58.4(4) ?
Au1 N11 C12 C13 . . . . 169.1(3) y
N11 C12 C13 C14 . . . . 57.4(5) ?
C12 C13 C14 C15 . . . . -55.8(5) ?
C12 C13 C14 C17 . . . . 179.8(4) y
C13 C14 C15 C16 . . . . 55.7(5) ?
C17 C14 C15 C16 . . . . 179.4(4) y
C12 N11 C16 C15 . . . . 58.4(4) ?
Au1 N11 C16 C15 . . . . -172.6(3) y
C14 C15 C16 N11 . . . . -57.7(5) ?