#------------------------------------------------------------------------------
#$Date: 2019-06-25 06:58:24 +0300 (Tue, 25 Jun 2019) $
#$Revision: 216511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021683.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_2021683
loop_
_publ_author_name
'Hsu, Wayne'
_publ_section_title
;
Luminescence properties and optimized structural conformations of the
S~0~, S~1~ and T~1~ states of a tetranuclear formamidinate complex based
on Au^I^ and Ag^I^ metal ions
;
_journal_coeditor_code QS3083
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619008581
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Ag Au (C11 H9 N4)2]'
_chemical_formula_moiety 'C22 H18 Ag Au N8'
_chemical_formula_sum 'C22 H18 Ag Au N8'
_chemical_formula_weight 699.28
_chemical_name_systematic
Tetrakis[\m-N,N'-bis(pyridin-4-yl)formamidinato]digold(I)disilver(I)
_space_group_crystal_system tetragonal
_space_group_IT_number 118
_space_group_name_Hall 'P -4 -2n'
_space_group_name_H-M_alt 'P -4 n 2'
_symmetry_space_group_name_Hall 'P -4 -2n'
_symmetry_space_group_name_H-M 'P -4 n 2'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary iterative
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 16.5350(4)
_cell_length_b 16.5350(4)
_cell_length_c 18.1127(4)
_cell_measurement_reflns_used 9407
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 28.29
_cell_measurement_theta_min 2.85
_cell_volume 4952.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al., 2015)
;
_diffrn_ambient_temperature 296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0486
_diffrn_reflns_av_unetI/netI 0.0464
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 23337
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.323
_diffrn_reflns_theta_min 1.668
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 6.733
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.3848
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.876
_exptl_crystal_description plate
_exptl_crystal_F_000 2656
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.2
_refine_diff_density_max 1.221
_refine_diff_density_min -0.763
_refine_ls_abs_structure_details
;
Flack x determined using 1780 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.070(14)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.052
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 299
_refine_ls_number_reflns 5627
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0410
_refine_ls_R_factor_gt 0.0324
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+5.3324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0771
_refine_ls_wR_factor_ref 0.0802
_reflns_number_gt 4918
_reflns_number_total 5627
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file qs3083sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 4952.1(3)
_cod_database_code 2021683
_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 0.202
_shelx_estimated_absorpt_t_max 0.346
_shelx_hkl_file
;
-1 1 0 1000.00 35.96
2 1 0 -0.04 0.08
-2 -1 0 0.10 0.09
-1 2 0 0.04 0.06
-2 -1 0 0.07 0.10
1 -2 0 -0.01 0.08
2 0 0 585.05 22.50
-2 1 0 0.04 0.07
-1 -2 0 0.05 0.10
2 -1 0 0.08 0.08
-2 2 0 392.51 13.94
-2 -2 0 385.41 14.95
2 -2 0 386.17 14.93
-2 3 0 0.01 0.09
-3 -2 0 0.48 0.24
3 2 0 0.14 0.18
2 -3 0 0.00 0.15
1 -3 0 193.96 7.70
3 1 0 202.34 7.69
3 0 0 -0.21 0.11
0 -3 0 -0.37 0.13
-1 -3 0 192.86 7.43
3 -1 0 188.67 7.40
-2 -3 0 0.34 0.22
3 -2 0 0.20 0.15
-3 -3 0 71.98 3.21
3 -3 0 80.90 3.19
-3 3 0 82.86 2.91
-4 -3 0 1.72 0.29
3 -4 0 0.91 0.22
-3 4 0 1.50 0.17
4 3 0 1.10 0.23
-2 4 0 119.85 4.44
4 2 0 121.75 4.79
-4 -2 0 123.45 4.82
2 -4 0 119.94 4.82
4 1 0 5.00 0.39
1 -4 0 4.68 0.40
0 -4 0 335.90 13.01
4 0 0 335.23 12.97
4 -1 0 4.46 0.38
-1 -4 0 4.39 0.42
-2 -4 0 116.61 4.72
4 -2 0 120.21 4.70
-3 -4 0 1.62 0.30
4 -3 0 1.08 0.24
-4 4 0 16.26 0.72
4 -4 0 16.69 0.86
-4 -4 0 16.13 0.91
4 -5 0 8.45 0.59
-4 5 0 8.79 0.48
5 4 0 8.09 0.60
-5 -4 0 7.78 0.64
5 3 0 33.20 1.52
-3 5 0 33.20 1.34
3 -5 0 35.03 1.54
-5 -3 0 33.43 1.55
5 2 0 3.36 0.37
2 -5 0 3.24 0.39
1 -5 0 112.49 4.70
5 1 0 122.49 4.68
0 -5 0 -0.35 0.18
5 0 0 -0.19 0.17
5 -1 0 119.78 4.72
-1 -5 0 117.45 4.76
5 -2 0 2.62 0.31
-2 -5 0 3.18 0.38
5 -3 0 36.21 1.56
-3 -5 0 32.62 1.58
-4 -5 0 8.62 0.70
5 -4 0 9.73 0.64
5 -5 0 1.73 0.35
-5 5 0 1.71 0.29
-5 -5 0 1.79 0.39
-6 -5 0 1.98 0.40
6 5 0 1.26 0.33
5 -6 0 0.85 0.31
-5 6 0 1.37 0.22
6 4 0 10.50 0.73
4 -6 0 12.94 0.78
-4 6 0 12.11 0.62
-6 -4 0 12.61 0.83
6 3 0 18.13 0.95
-6 -3 0 17.56 0.99
3 -6 0 19.37 1.00
-3 6 0 18.16 0.82
6 2 0 154.84 5.97
2 -6 0 145.78 6.00
1 -6 0 2.88 0.40
6 1 0 2.86 0.38
6 0 0 192.16 7.44
0 -6 0 185.99 7.48
-1 -6 0 3.10 0.42
6 -1 0 3.21 0.37
6 -2 0 149.33 5.84
-2 -6 0 144.09 5.86
-3 -6 0 17.49 1.00
6 -3 0 18.78 0.96
6 -4 0 12.47 0.78
-4 -6 0 12.70 0.85
-5 -6 0 1.68 0.41
6 -5 0 1.25 0.34
6 -6 0 37.82 1.79
6 6 0 37.53 1.75
-6 -6 0 38.79 1.83
-6 6 0 36.69 1.52
-7 -6 0 1.42 0.40
7 6 0 1.11 0.35
-6 7 0 1.63 0.26
6 -7 0 2.24 0.43
5 -7 0 41.48 1.88
7 5 0 37.93 1.81
-7 -5 0 38.56 1.88
-5 7 0 40.19 1.61
-4 7 0 14.73 0.72
-7 -4 0 13.33 0.92
4 -7 0 14.76 0.92
7 4 0 15.14 0.89
3 -7 0 117.81 4.76
7 3 0 117.03 4.71
-3 7 0 113.66 4.33
2 -7 0 22.79 1.20
7 2 0 23.45 1.16
1 -7 0 359.45 14.23
7 1 0 370.30 14.18
7 0 0 0.30 0.22
0 -7 0 0.08 0.25
7 -1 0 369.75 14.32
-1 -7 0 367.24 14.36
7 -2 0 23.15 1.16
-2 -7 0 22.93 1.20
7 -3 0 113.68 4.67
-3 -7 0 115.75 4.71
7 -4 0 14.22 0.88
-4 -7 0 15.19 0.97
7 -5 0 42.40 1.97
-5 -7 0 42.18 2.03
7 -6 0 1.63 0.37
-6 -7 0 1.53 0.42
7 7 0 63.76 2.67
-7 7 0 59.04 2.34
-7 -7 0 59.42 2.72
7 -7 0 58.54 2.71
8 7 0 0.24 0.32
7 -8 0 0.52 0.37
-8 -7 0 -0.10 0.37
-7 8 0 0.64 0.23
8 6 0 70.23 3.12
-6 8 0 74.92 2.80
6 -8 0 71.71 3.20
-8 -6 0 72.67 3.19
-8 -5 0 1.14 0.40
8 5 0 0.84 0.33
-5 8 0 1.12 0.24
5 -8 0 1.17 0.38
-4 8 0 113.14 4.34
4 -8 0 116.93 4.81
8 4 0 118.14 4.76
8 3 0 26.49 1.26
-3 8 0 22.61 1.08
3 -8 0 24.26 1.29
8 2 0 317.10 12.27
2 -8 0 310.08 12.31
8 1 0 8.08 0.63
1 -8 0 7.98 0.65
8 0 0 529.83 20.21
0 -8 0 513.28 20.25
8 -1 0 8.25 0.64
-1 -8 0 8.02 0.70
8 -2 0 316.69 12.54
-2 -8 0 324.13 12.59
-3 -8 0 25.11 1.33
8 -3 0 23.46 1.27
8 -4 0 116.47 4.78
-4 -8 0 114.48 4.80
8 -5 0 0.71 0.35
-5 -8 0 0.58 0.39
8 -6 0 74.32 3.20
-6 -8 0 70.04 3.19
-7 -8 0 0.16 0.38
8 -7 0 0.84 0.40
8 -8 0 167.37 6.85
-8 -8 0 167.47 6.82
8 8 0 164.38 6.74
9 8 0 0.78 0.40
8 -9 0 1.22 0.48
-9 -8 0 1.26 0.48
-9 -7 0 164.58 6.66
7 -9 0 159.50 6.69
9 7 0 161.03 6.58
-7 9 0 162.69 6.01
9 6 0 0.97 0.36
-9 -6 0 0.95 0.43
6 -9 0 0.44 0.35
-6 9 0 0.70 0.24
9 5 0 91.05 3.87
-5 9 0 90.52 3.49
5 -9 0 92.79 3.94
4 -9 0 8.54 0.75
-4 9 0 9.99 0.62
9 4 0 8.31 0.73
-3 9 0 190.09 7.23
3 -9 0 197.79 7.88
9 3 0 199.79 7.82
2 -9 0 16.21 1.00
9 2 0 15.58 0.98
9 1 0 437.06 16.84
1 -9 0 427.23 16.89
9 0 0 0.39 0.29
0 -9 0 0.39 0.33
9 -1 0 423.40 16.74
-1 -9 0 436.32 16.80
9 -2 0 15.00 0.93
-2 -9 0 15.60 1.01
-3 -9 0 196.34 8.10
9 -3 0 207.54 8.11
9 -4 0 8.90 0.74
-4 -9 0 8.36 0.80
-5 -9 0 97.36 4.09
9 -5 0 92.28 4.05
9 -6 0 0.77 0.47
-6 -9 0 0.98 0.46
-7 -9 0 158.12 6.62
9 -7 0 164.13 6.66
8 9 0 1.18 0.41
-8 -9 0 0.65 0.47
9 -8 0 0.91 0.45
9 -9 0 314.68 12.27
-9 -9 0 304.49 12.18
9 9 0 298.17 12.09
-10 -9 0 3.42 0.66
9 -10 0 3.67 0.71
10 9 0 3.06 0.56
-10 -8 0 257.63 10.30
-8 10 0 254.51 9.40
10 8 0 258.47 10.23
8 -10 0 254.76 10.37
7 -10 0 14.32 1.08
-7 10 0 12.55 0.75
10 7 0 13.00 0.97
-10 -7 0 11.42 1.02
6 -10 0 166.57 7.10
10 6 0 172.62 7.02
-6 10 0 178.69 6.43
10 5 0 -0.02 0.32
5 -10 0 0.42 0.38
-5 10 0 0.08 0.23
-4 10 0 161.41 6.09
10 4 0 167.44 6.63
4 -10 0 161.51 6.70
-3 10 0 17.87 0.94
3 -10 0 17.45 1.14
10 3 0 16.94 1.08
2 -10 0 323.90 13.00
10 2 0 333.73 12.93
10 1 0 3.29 0.54
1 -10 0 3.71 0.56
10 0 0 458.41 17.85
0 -10 0 456.84 17.91
-1 -10 0 3.35 0.54
10 -1 0 3.47 0.56
-2 -10 0 324.86 12.90
10 -2 0 327.85 12.87
-3 -10 0 18.95 1.19
10 -3 0 18.93 1.17
10 -4 0 169.01 6.98
-4 -10 0 172.20 7.00
10 -5 0 0.51 0.37
-5 -10 0 0.63 0.43
10 -6 0 178.91 7.30
-6 -10 0 176.31 7.30
10 -7 0 13.47 1.06
-7 -10 0 10.79 1.04
-8 -10 0 247.78 10.07
10 -8 0 244.93 10.11
8 10 0 257.24 10.01
-9 -10 0 3.35 0.65
9 10 0 3.09 0.58
10 -9 0 2.90 0.65
10 10 0 232.39 9.58
-10 -10 0 239.47 9.68
10 -10 0 245.29 9.81
10 -11 0 3.79 0.73
-11 -10 0 3.18 0.71
11 10 0 4.34 0.66
11 9 0 175.13 7.20
9 -11 0 170.53 7.37
-11 -9 0 182.33 7.29
11 8 0 29.81 1.60
-11 -8 0 28.95 1.68
8 -11 0 26.06 1.66
-7 11 0 163.00 6.12
7 -11 0 166.02 6.87
11 7 0 163.21 6.72
6 -11 0 9.88 0.98
11 6 0 12.47 0.94
-6 11 0 11.37 0.74
11 5 0 106.84 4.45
5 -11 0 100.80 4.51
-5 11 0 106.75 4.03
-4 11 0 -0.24 0.24
4 -11 0 0.30 0.38
11 4 0 0.38 0.34
3 -11 0 180.09 7.36
-3 11 0 173.83 6.70
11 3 0 184.78 7.28
11 2 0 13.47 0.94
2 -11 0 12.14 0.96
1 -11 0 326.77 13.05
11 1 0 331.76 12.99
0 -11 0 0.22 0.40
11 0 0 0.31 0.35
-1 -11 0 320.16 12.96
11 -1 0 334.47 12.94
11 -2 0 11.66 0.92
-2 -11 0 11.64 0.96
11 -3 0 183.59 7.47
-3 -11 0 182.62 7.49
11 -4 0 0.37 0.42
-4 -11 0 -0.34 0.42
11 -5 0 113.03 4.82
-5 -11 0 110.40 4.80
-6 -11 0 11.35 1.07
11 -6 0 10.19 0.92
-7 -11 0 165.41 6.81
11 -7 0 161.03 6.83
11 -8 0 29.59 1.74
-8 -11 0 27.73 1.70
-9 -11 0 171.30 7.08
9 11 0 168.51 6.98
11 -9 0 171.39 7.19
10 11 0 2.64 0.59
-10 -11 0 2.57 0.66
11 -10 0 4.19 0.78
11 -11 0 145.05 6.29
11 -12 0 2.01 0.68
10 -12 0 101.14 4.61
12 9 0 23.02 1.46
9 -12 0 26.19 1.69
8 -12 0 114.66 5.19
12 8 0 122.60 5.06
7 -12 0 23.90 1.55
12 7 0 22.79 1.39
6 -12 0 62.44 3.00
12 6 0 61.36 2.86
-6 12 0 63.12 2.53
12 5 0 6.55 0.78
5 -12 0 8.17 0.91
-5 12 0 6.94 0.63
-4 12 0 73.93 2.96
12 4 0 74.02 3.29
4 -12 0 73.44 3.39
-3 12 0 6.47 0.68
3 -12 0 7.70 0.82
12 3 0 8.17 0.82
2 -12 0 133.49 5.81
12 2 0 142.90 5.76
1 -12 0 2.15 0.56
12 1 0 4.41 0.66
0 -12 0 215.21 8.57
12 0 0 205.05 8.48
12 -1 0 1.99 0.49
-1 -12 0 2.44 0.57
-2 -12 0 138.02 5.82
12 -2 0 137.97 5.78
-3 -12 0 8.23 0.90
12 -3 0 7.19 0.83
-4 -12 0 78.60 3.51
12 -4 0 74.83 3.48
-5 -12 0 8.93 1.01
12 -5 0 7.29 0.91
12 -6 0 65.57 3.10
-6 -12 0 64.95 3.11
12 -7 0 25.85 1.59
-7 -12 0 23.29 1.59
12 -8 0 121.27 5.36
-8 -12 0 123.78 5.30
12 -9 0 28.01 1.75
-9 -12 0 25.30 1.65
9 12 0 25.26 1.54
-10 -12 0 100.66 4.49
12 -10 0 102.17 4.66
12 -11 0 1.48 0.71
12 -12 0 81.05 3.95
12 -13 0 -0.68 0.61
11 -13 0 54.57 2.92
10 -13 0 12.68 1.23
9 -13 0 60.24 3.07
13 8 0 20.24 1.32
8 -13 0 19.65 1.47
13 7 0 39.66 2.02
7 -13 0 37.74 2.17
6 -13 0 12.08 1.15
13 6 0 12.46 1.03
13 5 0 23.40 1.42
-5 13 0 24.27 1.21
5 -13 0 21.20 1.46
4 -13 0 -0.56 0.46
-4 13 0 0.27 0.32
13 4 0 0.42 0.43
13 3 0 38.36 2.01
-3 13 0 39.34 1.81
3 -13 0 41.22 2.16
2 -13 0 11.41 1.06
13 2 0 11.88 1.02
13 1 0 98.94 4.28
1 -13 0 97.32 4.34
0 -13 0 0.76 0.50
13 0 0 0.24 0.42
-1 -13 0 99.66 4.32
13 -1 0 94.89 4.24
-2 -13 0 12.80 1.11
13 -2 0 13.42 1.09
13 -3 0 42.13 2.15
-3 -13 0 38.32 2.15
13 -4 0 -0.40 0.45
-4 -13 0 0.13 0.49
13 -5 0 24.21 1.61
-5 -13 0 30.13 1.75
-6 -13 0 12.12 1.19
13 -6 0 11.30 1.05
-7 -13 0 39.17 2.23
13 -7 0 41.69 2.27
-8 -13 0 18.11 1.45
13 -8 0 20.92 1.51
13 -9 0 65.75 3.21
-9 -13 0 60.22 3.05
13 -10 0 12.29 1.28
13 -11 0 56.51 3.01
13 -12 0 0.16 0.69
13 -13 0 36.40 2.36
13 -14 0 2.32 0.91
12 -14 0 38.88 2.45
11 -14 0 0.66 0.65
10 -14 0 41.40 2.39
9 -14 0 11.75 1.26
8 -14 0 26.67 1.75
14 7 0 5.98 0.83
7 -14 0 6.40 0.99
6 -14 0 13.64 1.26
14 6 0 13.99 1.12
14 5 0 2.71 0.60
5 -14 0 2.23 0.66
4 -14 0 11.74 1.09
14 4 0 12.72 1.08
3 -14 0 6.91 0.95
-3 14 0 6.99 0.78
14 3 0 6.84 0.84
2 -14 0 30.91 1.86
14 2 0 31.98 1.78
14 1 0 8.40 0.92
1 -14 0 8.20 1.02
14 0 0 53.16 2.65
0 -14 0 54.04 2.71
-1 -14 0 9.17 1.05
14 -1 0 10.75 1.02
-2 -14 0 32.11 1.87
14 -2 0 30.48 1.83
14 -3 0 6.57 0.92
-3 -14 0 7.67 1.04
14 -4 0 14.98 1.21
-4 -14 0 14.54 1.26
14 -5 0 1.63 0.66
-5 -14 0 2.51 0.75
14 -6 0 13.95 1.28
-6 -14 0 14.58 1.32
-7 -14 0 7.47 1.08
14 -7 0 7.20 0.97
14 -8 0 27.42 1.81
-8 -14 0 23.94 1.73
14 -9 0 10.73 1.24
14 -10 0 45.18 2.61
14 -11 0 -0.32 0.68
14 -12 0 37.21 2.35
14 -13 0 2.61 0.92
14 -14 0 18.46 1.76
14 -15 0 3.76 1.01
13 -15 0 19.06 1.75
12 -15 0 7.09 1.15
11 -15 0 37.29 2.38
10 -15 0 0.13 0.68
9 -15 0 29.77 1.96
8 -15 0 6.47 0.98
7 -15 0 13.44 1.33
6 -15 0 1.22 0.63
15 6 0 0.71 0.52
15 5 0 5.68 0.82
5 -15 0 6.21 1.00
15 4 0 2.22 0.60
4 -15 0 2.78 0.73
15 3 0 11.56 1.06
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;
TITL 11488_0m in P-4n2
11488_0m.res
created by SHELXL-2018/3 at 18:35:09 on 31-Jan-2019
CELL 0.71073 16.535 16.535 18.1127 90 90 90
ZERR 8 0.0004 0.0004 0.0004 0 0 0
LATT -1
SYMM -X,-Y,+Z
SYMM +Y,-X,-Z
SYMM -Y,+X,-Z
SYMM 0.5+X,0.5-Y,0.5+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SYMM 0.5+Y,0.5+X,0.5-Z
SYMM 0.5-Y,0.5-X,0.5-Z
SFAC C H Ag Au N
UNIT 176 144 8 8 64
EADP Au2 Ag2
EADP Au3 Ag3
EXYZ Au2 Ag2
EXYZ Au3 Ag3
L.S. 20
PLAN 4
SIZE 0.2 0.25 0.35
TEMP 23
BOND$h
ABIN
fmap 2
acta
OMIT 4 4 1
OMIT 0 0 2
REM
REM
REM
WGHT 0.034700 5.332400
FVAR 0.03453
PART 1
AU1 4 0.398302 0.486374 0.243744 10.50000 0.01311 0.01014 =
0.03725 0.00141 0.00286 0.00162
AU2 4 0.500000 0.500000 0.376191 10.25000 0.01275 0.00938 =
0.02407 0.00000 0.00000 -0.00016
AU3 4 0.500000 0.500000 0.110494 10.25000 0.01329 0.01025 =
0.02460 0.00000 0.00000 0.00271
PART 0
PART 2
AG1 3 0.399069 0.491006 0.244153 10.50000 0.01040 0.01179 =
0.00722 0.00390 -0.00500 0.00039
AG2 3 0.500000 0.500000 0.376191 10.25000 0.01275 0.00938 =
0.02407 0.00000 0.00000 -0.00016
AG3 3 0.500000 0.500000 0.110494 10.25000 0.01329 0.01025 =
0.02460 0.00000 0.00000 0.00271
PART 0
N1 5 0.259695 0.748122 0.384423 11.00000 0.12105 0.04340 =
0.08024 0.00317 0.05946 0.02125
N2 5 0.384070 0.607072 0.224072 11.00000 0.02960 0.03826 =
0.04416 -0.00023 0.00489 0.00197
N3 5 0.458115 0.615577 0.111552 11.00000 0.04137 0.03187 =
0.03120 0.00265 0.00424 0.00809
N4 5 0.526152 0.786851 -0.051841 11.00000 0.06159 0.03727 =
0.08379 0.01596 0.00712 0.00092
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0.06085 -0.00086 -0.03651 -0.01625
N6 5 0.405802 0.368039 0.265899 11.00000 0.03493 0.02517 =
0.05066 0.00715 -0.01297 -0.00303
N7 5 0.481111 0.377619 0.378501 11.00000 0.02706 0.03140 =
0.04433 -0.00548 -0.00993 0.00084
N8 5 0.575539 0.237499 0.554639 11.00000 0.08292 0.03171 =
0.07339 0.00187 -0.02800 -0.01242
C1 1 0.240170 0.669742 0.368664 11.00000 0.09647 0.06217 =
0.14099 0.02164 0.07699 0.03693
AFIX 43
H1 2 0.197200 0.646704 0.394262 11.00000 -1.20000
AFIX 0
C2 1 0.279971 0.622078 0.317123 11.00000 0.06603 0.04030 =
0.12686 0.00867 0.05450 0.01309
AFIX 43
H2 2 0.263822 0.568785 0.309901 11.00000 -1.20000
AFIX 0
C3 1 0.343291 0.653190 0.276549 11.00000 0.05206 0.03630 =
0.06479 0.00848 0.00788 0.02422
C4 1 0.368868 0.735052 0.294500 11.00000 0.04940 0.06048 =
0.04107 -0.00454 -0.00378 0.02557
AFIX 43
H4 2 0.412216 0.759669 0.270723 11.00000 -1.20000
AFIX 0
C5 1 0.324207 0.775068 0.350045 11.00000 0.08044 0.05712 =
0.04578 -0.00572 -0.00846 0.03891
AFIX 43
H5 2 0.342498 0.826086 0.363770 11.00000 -1.20000
AFIX 0
C6 1 0.413063 0.646370 0.165793 11.00000 0.03752 0.02777 =
0.04363 0.00453 -0.00373 0.00516
AFIX 43
H6 2 0.400631 0.701102 0.162478 11.00000 -1.20000
AFIX 0
C7 1 0.574770 0.729194 -0.029262 11.00000 0.07308 0.03637 =
0.07844 0.00957 0.02650 0.00629
AFIX 43
H7 2 0.626603 0.728107 -0.049169 11.00000 -1.20000
AFIX 0
C8 1 0.555132 0.668976 0.022439 11.00000 0.03795 0.03785 =
0.05176 0.00261 0.00882 0.00759
AFIX 43
H8 2 0.592408 0.629170 0.035005 11.00000 -1.20000
AFIX 0
C9 1 0.476143 0.670306 0.055449 11.00000 0.03932 0.02843 =
0.04232 -0.00660 0.00147 0.00553
C10 1 0.423367 0.730847 0.030199 11.00000 0.04190 0.03670 =
0.05728 0.00040 0.00464 0.00411
AFIX 43
H10 2 0.370778 0.732982 0.048301 11.00000 -1.20000
AFIX 0
C11 1 0.448690 0.787668 -0.021527 11.00000 0.05188 0.02977 =
0.05963 0.00560 -0.00762 0.01017
AFIX 43
H11 2 0.412627 0.827633 -0.036408 11.00000 -1.20000
AFIX 0
C12 1 0.267300 0.279154 0.129784 11.00000 0.08110 0.04359 =
0.09183 0.00380 -0.05048 -0.01882
AFIX 43
H12 2 0.220664 0.294951 0.104969 11.00000 -1.20000
AFIX 0
C13 1 0.302480 0.335881 0.177264 11.00000 0.05894 0.04920 =
0.07766 0.00377 -0.03332 -0.01372
AFIX 43
H13 2 0.279966 0.387029 0.183072 11.00000 -1.20000
AFIX 0
C14 1 0.371985 0.313826 0.215558 11.00000 0.03571 0.03698 =
0.04963 -0.00671 -0.00824 -0.00967
C15 1 0.406774 0.236001 0.201181 11.00000 0.03628 0.04117 =
0.04876 -0.00233 -0.00301 -0.00804
AFIX 43
H15 2 0.454340 0.220553 0.224675 11.00000 -1.20000
AFIX 0
C16 1 0.369049 0.183800 0.151974 11.00000 0.07208 0.04869 =
0.05761 -0.00429 0.00556 -0.01043
AFIX 43
H16 2 0.393541 0.134369 0.141969 11.00000 -1.20000
AFIX 0
C17 1 0.442545 0.336613 0.325585 11.00000 0.02975 0.03364 =
0.04783 0.00110 0.00102 -0.00294
AFIX 43
H17 2 0.440952 0.280653 0.330536 11.00000 -1.20000
AFIX 0
C18 1 0.508125 0.215425 0.517930 11.00000 0.04250 0.04260 =
0.05748 0.01224 -0.00186 0.00595
AFIX 43
H18 2 0.483215 0.167427 0.532046 11.00000 -1.20000
AFIX 0
C19 1 0.473373 0.258430 0.461225 11.00000 0.04089 0.03428 =
0.04491 -0.00068 -0.00218 -0.00694
AFIX 43
H19 2 0.426165 0.239928 0.439004 11.00000 -1.20000
AFIX 0
C20 1 0.508779 0.328634 0.437753 11.00000 0.03142 0.02513 =
0.04592 -0.00297 0.00264 -0.00142
C21 1 0.581516 0.352643 0.474175 11.00000 0.05757 0.03043 =
0.05481 0.00353 -0.01854 -0.00803
AFIX 43
H21 2 0.608530 0.399481 0.460039 11.00000 -1.20000
AFIX 0
C22 1 0.610803 0.305451 0.530317 11.00000 0.07395 0.04694 =
0.05813 -0.00524 -0.01947 0.00495
AFIX 43
H22 2 0.658488 0.321707 0.553144 11.00000 -1.20000
AFIX 0
HKLF 4
REM 11488_0m in P-4n2
REM wR2 = 0.0802, GooF = S = 1.052, Restrained GooF = 1.052 for all data
REM R1 = 0.0324 for 4918 Fo > 4sig(Fo) and 0.0410 for all 5627 data
REM 299 parameters refined using 0 restraints
END
WGHT 0.0347 5.4197
REM Highest difference peak 1.221, deepest hole -0.763, 1-sigma level 0.145
Q1 1 0.5000 0.5000 0.0592 10.50000 0.05 1.22
Q2 1 0.5000 0.5000 0.1527 10.50000 0.05 1.11
Q3 1 0.5000 0.5000 0.3223 10.50000 0.05 1.10
Q4 1 0.5000 0.5000 0.4209 10.50000 0.05 1.06
;
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17 12 8 -0.9226 1.6184
17 13 0 0.0636 -0.1749
17 13 1 2.7810 3.4141
17 13 2 -0.6219 1.4113
18 0 0 2.3445 -13.5422
18 0 2 0.6580 2.9864
18 0 4 -0.5230 1.8548
18 0 6 -0.4395 -2.1792
18 0 8 -1.3258 -0.2430
18 0 10 -2.2262 7.4829
18 0 12 -0.8063 -5.7230
18 1 0 0.3036 1.6822
18 1 1 0.5490 -0.3501
18 1 2 -0.2496 -0.0596
18 1 3 0.7702 1.5765
18 1 4 1.9711 1.7075
18 1 5 -0.8922 -1.0954
18 1 6 -3.7035 -1.9985
18 1 7 -3.7638 -1.1034
18 1 8 3.3116 0.5388
18 1 9 2.7145 2.4174
18 1 10 0.7161 -1.2312
18 1 11 2.4105 -0.4042
18 1 12 0.2576 2.3337
18 1 13 -0.9585 -0.5476
18 2 0 1.8586 -0.8779
18 2 1 -0.4725 -1.1189
18 2 2 -0.2698 -3.0659
18 2 3 -0.2438 0.6893
18 2 4 -0.4791 2.4211
18 2 5 2.1818 -3.7980
18 2 6 -0.0594 -1.3958
18 2 7 -2.2429 6.6643
18 2 8 -1.1732 -1.5228
18 2 9 -2.0041 -1.7123
18 2 10 -0.6319 10.2513
18 2 11 0.4867 2.2833
18 2 12 1.0480 -4.4560
18 2 13 3.9923 -2.2892
18 3 0 0.6246 -0.5138
18 3 1 -0.5828 0.4875
18 3 2 -0.5514 1.3043
18 3 3 -1.7024 -0.1859
18 3 4 1.0735 1.0729
18 3 5 3.2261 -0.9992
18 3 6 -1.0284 -0.8103
18 3 7 -0.5043 -2.0522
18 3 8 0.8550 -1.3897
18 3 9 -1.0344 0.8430
18 3 10 4.5902 1.4012
18 3 11 1.5068 2.3528
18 3 12 0.3216 -0.0488
18 3 13 -0.7998 -2.5572
18 4 0 -1.4876 0.4620
18 4 1 1.1366 -3.2933
18 4 2 0.0909 1.5449
18 4 3 -2.2510 2.1650
18 4 4 -0.5369 0.3043
18 4 5 0.5295 -0.9360
18 4 6 0.0680 -1.1913
18 4 7 0.5002 3.6587
18 4 8 -0.1602 -1.7775
18 4 9 -3.9615 0.6646
18 4 10 1.9451 11.0820
18 4 11 3.6146 0.2647
18 4 12 1.7928 -0.0988
18 4 13 -1.6357 1.1704
18 5 0 2.0009 0.5661
18 5 1 0.6971 1.8484
18 5 2 -5.3642 -2.8997
18 5 3 0.7685 -1.9187
18 5 4 4.1160 1.6286
18 5 5 -0.1744 -0.0424
18 5 6 0.4020 0.8743
18 5 7 1.2661 -1.2314
18 5 8 0.1931 -1.2489
18 5 9 -0.3926 -1.9830
18 5 10 2.7912 2.5955
18 5 11 -0.1166 2.4541
18 5 12 1.4832 -1.6015
18 6 0 -0.6039 -0.6049
18 6 1 0.3562 -1.8849
18 6 2 -1.6113 3.3793
18 6 3 -1.4964 1.8279
18 6 4 3.4067 0.8579
18 6 5 0.3199 -0.1837
18 6 6 -1.9695 -0.0054
18 6 7 -0.4204 2.3773
18 6 8 1.4587 -2.2134
18 6 9 -0.0624 -1.7582
18 6 10 0.7061 7.3470
18 6 11 -0.1592 2.0588
18 6 12 2.8393 1.5987
18 7 0 -3.4053 -0.3280
18 7 1 1.3937 3.1589
18 7 2 -5.9173 1.8869
18 7 3 2.9517 0.3556
18 7 4 7.1848 -2.0542
18 7 5 -3.9506 -1.2854
18 7 6 -0.9128 1.6511
18 7 7 -0.1799 0.0441
18 7 8 0.7974 0.5360
18 7 9 1.3109 -1.3792
18 7 10 1.2010 -0.8889
18 7 11 0.1853 0.6875
18 8 0 -1.0083 -0.3145
18 8 1 -0.6714 0.1868
18 8 2 -1.0649 0.5827
18 8 3 3.1350 -1.9800
18 8 4 3.7212 0.1544
18 8 5 -2.0743 0.8721
18 8 6 0.5509 -0.3764
18 8 7 -0.2654 -2.4512
18 8 8 -0.5923 0.6945
18 8 9 0.3802 0.4844
18 8 10 0.4299 0.7782
18 9 0 -2.9646 -1.1910
18 9 1 -0.0200 -0.0871
18 9 2 -5.3483 6.0829
18 9 3 2.0365 2.0094
18 9 4 6.6092 -3.5727
18 9 5 -4.3679 0.3187
18 9 6 -0.9047 2.9417
18 9 7 0.1804 -0.8241
18 9 8 -0.2151 -2.8319
18 9 9 0.7694 0.2295
18 10 0 2.7902 2.5924
18 10 1 0.7365 -3.9733
18 10 2 -2.5213 -1.5561
18 10 3 1.8093 -1.5122
18 10 4 2.3414 -1.0833
18 10 5 -0.8245 -0.4778
18 10 6 2.3553 -1.0639
18 10 7 -1.1396 -4.2040
18 10 8 -0.6551 0.5372
18 11 0 1.3520 0.1724
18 11 1 -0.3567 -3.4039
18 11 2 -2.8185 2.1886
18 11 3 -0.7872 5.3629
18 11 4 2.0472 -1.1817
18 12 0 -0.9591 0.8015
19 0 1 -0.0217 -1.9100
19 0 3 -2.1568 0.9315
19 0 5 2.0923 1.0242
19 0 7 2.3612 -1.4570
19 0 9 -1.5158 0.6329
19 0 11 -3.2013 0.1897
19 1 0 -1.7052 7.5276
19 1 1 0.5625 1.6293
19 1 2 0.4120 -0.2838
19 1 3 0.1891 -0.8677
19 1 4 -0.4575 -1.9795
19 1 5 -2.4660 3.1406
19 1 6 0.6601 0.4957
19 1 7 2.2555 -4.4183
19 1 8 0.8158 1.1515
19 1 9 0.5778 2.3053
19 1 10 2.3879 -8.1569
19 1 11 -0.3069 -1.7650
19 1 12 0.8393 6.5049
19 2 0 0.8455 0.1455
19 2 1 -0.8953 0.4364
19 2 2 -0.1264 -2.3516
19 2 3 1.0279 -0.5055
19 2 4 -0.6958 -1.2690
19 2 5 -0.6750 1.5556
19 2 6 1.7772 2.9560
19 2 7 0.2459 0.7945
19 2 8 -3.0937 -0.8782
19 2 9 1.0825 -0.8923
19 2 10 -2.3123 0.5285
19 2 11 -2.8677 -0.3644
19 2 12 -0.0407 -0.9386
19 3 0 0.6515 -2.1732
19 3 1 1.0457 2.8511
19 3 2 0.4481 0.5790
19 3 3 -0.7909 -0.5245
19 3 4 0.0897 0.7155
19 3 5 -0.3648 1.1628
19 3 6 -1.1566 -0.0205
19 3 7 0.5305 -3.2768
19 3 8 2.3338 1.4554
19 3 9 2.9843 1.5794
19 3 10 -2.2117 -10.2170
19 3 11 -2.7570 -2.1147
19 4 0 1.4126 -0.0314
19 4 1 2.0005 -1.3494
19 4 2 1.8301 -0.0875
19 4 3 -0.0519 1.4371
19 4 4 -0.0966 -0.0395
19 4 5 -1.4806 1.2314
19 4 6 -3.4126 -1.3270
19 4 7 -1.7609 1.0684
19 4 8 1.0122 2.3905
19 4 9 1.7593 0.5796
19 4 10 -3.5791 -2.8280
19 4 11 -0.3372 -1.0303
19 5 0 2.8882 0.2028
19 5 1 -1.1835 4.2117
19 5 2 -0.4426 -4.8386
19 5 3 2.3566 -4.3762
19 5 4 -1.1307 0.9023
19 5 5 0.3848 2.5051
19 5 6 -0.3032 0.2763
19 5 7 -1.0824 -2.9641
19 5 8 0.4444 2.3182
19 5 9 2.3074 2.6729
19 5 10 -2.2210 -9.9162
19 5 11 -2.5917 -2.3793
19 6 0 4.2219 -0.7055
19 6 1 -0.5044 -1.9410
19 6 2 5.2714 2.6407
19 6 3 -1.0931 -0.8387
19 6 4 -5.4602 -0.7631
19 6 5 0.8867 2.9880
19 6 6 0.0217 -0.2184
19 6 7 -1.2329 -1.2369
19 6 8 -0.8129 -1.2289
19 6 9 0.9749 2.2505
19 6 10 -0.9383 -0.3316
19 7 0 1.0565 2.7398
19 7 1 1.0790 0.2939
19 7 2 1.5465 -3.4729
19 7 3 -1.0601 -0.6109
19 7 4 -5.0715 -1.0350
19 7 5 0.1421 0.9988
19 7 6 1.1404 -0.4957
19 7 7 1.2927 -0.4280
19 7 8 -0.6556 1.2166
19 7 9 -1.3245 2.2464
19 8 0 3.7067 1.7800
19 8 1 -0.2648 -3.8897
19 8 2 6.1028 -4.4978
19 8 3 -1.1918 -1.9046
19 8 4 -5.6839 3.0100
19 8 5 2.7957 2.7668
19 8 6 1.2186 -0.1517
19 8 7 0.1034 -0.9793
19 8 8 -0.5183 -1.5519
19 9 0 -0.8670 -1.2909
19 9 1 1.1187 3.1002
19 9 2 2.1777 1.4489
19 9 3 -2.7200 0.9546
19 9 4 -3.2215 -0.5831
19 9 5 0.3512 0.2883
19 9 7 0.7542 3.6628
19 10 0 -1.5028 1.1026
19 10 1 -2.0458 1.3211
19 10 2 5.3461 -3.8271
20 0 0 1.8229 -14.0770
20 0 2 -1.9852 1.6023
20 0 4 1.3897 1.9770
20 0 6 -1.1848 -0.1412
20 0 8 0.5170 0.1537
20 0 10 -3.1363 3.4504
20 1 0 -0.0996 1.1973
20 1 1 2.3714 1.6328
20 1 2 -0.8631 0.5272
20 1 3 -0.8620 -0.9888
20 1 4 1.5093 1.1430
20 1 5 -0.8990 -1.3299
20 1 6 -2.2581 -2.6294
20 1 7 -0.1633 1.9224
20 1 8 2.5955 1.5832
20 1 9 -0.3867 -1.2496
20 1 10 1.1902 -0.5665
20 2 0 2.9173 1.6724
20 2 1 -1.8197 -2.1336
20 2 2 -3.2861 -2.5751
20 2 3 0.6911 1.0094
20 2 4 1.0218 -0.5239
20 2 5 2.3455 -3.2883
20 2 6 1.1058 1.3173
20 2 7 -2.3635 3.1726
20 2 8 -1.9314 -0.2842
20 2 9 -0.1969 -1.8051
20 3 0 -3.9252 -1.1412
20 3 1 -0.3730 -1.7047
20 3 2 1.6491 2.8780
20 3 3 -0.8021 1.5066
20 3 4 -2.8530 -0.7037
20 3 5 -0.1231 -2.9469
20 3 6 3.5894 -0.6989
20 3 7 1.7915 0.0935
20 3 8 -0.1090 0.1160
20 3 9 -1.1618 0.2112
20 4 0 -1.5992 3.7230
20 4 1 0.2770 -2.8783
20 4 2 -0.7997 1.4194
20 4 3 -0.1404 3.3335
20 4 4 0.8365 -2.3975
20 4 5 -1.4276 -2.6151
20 4 6 1.3678 0.2105
20 4 7 1.1088 1.0088
20 4 8 -1.9920 -0.3413
20 4 9 -1.4584 -1.9398
20 5 0 -3.9814 1.0281
20 5 1 -0.5161 -0.4479
20 5 2 -3.0731 -2.5712
20 5 3 -0.8276 1.3914
20 5 4 1.3817 0.7389
20 5 5 1.0449 -3.1932
20 5 6 3.2901 1.0700
20 5 7 1.5116 1.0233
20 5 8 -0.6867 -0.3449
20 6 0 -0.4954 -1.9239
20 6 1 0.9990 -1.3556
20 6 2 -1.1782 4.1156
20 6 3 -2.0607 4.6341
20 6 4 3.0944 0.9226
20 6 5 0.3432 -4.4254
20 6 6 0.0226 -0.4795
20 6 7 -0.5273 1.9482
20 7 0 -5.0503 -0.3020
20 7 1 -0.5740 1.8064
20 7 2 -3.9164 -0.7312
20 7 3 0.3435 2.8322
20 7 4 2.6784 0.1531
20 7 5 0.1774 -3.8444
20 7 6 0.4316 -1.3964
20 8 0 -0.2090 -3.7711
20 8 1 -1.2814 -1.0149
20 8 2 -1.4371 2.0449
20 8 3 0.8570 -0.1752
20 9 0 1.7063 -2.1529
20 9 1 0.9698 3.6046
21 0 1 -1.8149 -3.6181
21 0 3 1.0694 1.7694
21 0 5 0.2336 1.0437
21 0 7 0.1736 -2.4155
21 1 0 -3.2415 3.9248
21 1 1 0.5802 2.7156
21 1 2 3.9465 2.7193
21 1 3 0.6276 -2.4938
21 1 4 -0.7355 -1.2411
21 1 5 -1.9353 3.7111
21 1 6 -0.5372 -0.5033
21 1 7 1.2262 -1.9862
21 2 0 1.5925 0.2869
21 2 1 -2.4453 0.9506
21 2 2 -0.4114 -1.1539
21 2 3 1.7755 -1.4880
21 2 4 0.6151 -0.1913
21 2 5 0.8927 2.1214
21 2 6 0.1630 1.9444
21 2 7 -0.5346 -0.7142
21 3 0 -2.3915 -7.2934
21 3 1 0.7984 1.1350
21 3 2 4.0041 3.0851
21 3 3 -0.1324 -1.7547
21 3 4 -1.1852 2.3908
21 3 5 -0.2142 2.7384
21 3 6 -1.5441 -1.3146
21 4 0 4.1839 0.5056
21 4 1 -0.1034 2.4533
21 4 2 -0.5310 -0.4944
21 4 3 1.5174 -3.1320
21 4 4 2.4713 0.6924
21 4 5 0.1166 3.8929
21 4 6 -4.4479 -1.0455
21 5 0 0.5183 -3.5268
21 5 1 -1.7691 2.0088
21 5 2 0.9929 -0.0785
21 5 3 1.7425 -6.3051
21 5 4 -1.3873 -0.4553
21 5 5 0.9468 5.6120
21 6 0 3.6732 -0.9021
21 6 1 -0.8124 2.0935
21 6 2 2.7852 2.5124
21 6 3 1.9864 -3.1663
22 0 2 -3.9861 -1.8674
22 1 0 1.4385 2.3832
22 1 1 2.3159 2.1008
0 0 0 0.0 0.0
;
_shelx_fab_checksum 69150
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+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 0.3983(2) 0.4864(3) 0.24374(17) 0.0202(7) Uani d 0.5 A 1
Au Au2 0.500000 0.500000 0.37619(3) 0.01540(15) Uani d 0.5 A 1
Au Au3 0.500000 0.500000 0.11049(3) 0.01605(16) Uani d 0.5 A 1
Ag Ag1 0.3991(4) 0.4910(5) 0.2442(2) 0.0098(10) Uani d 0.5 A 2
Ag Ag2 0.500000 0.500000 0.37619(3) 0.01540(15) Uani d 0.5 A 2
Ag Ag3 0.500000 0.500000 0.11049(3) 0.01605(16) Uani d 0.5 A 2
N N1 0.2597(9) 0.7481(8) 0.3844(6) 0.082(4) Uani d 1 . .
N N2 0.3841(5) 0.6071(5) 0.2241(4) 0.037(2) Uani d 1 . .
N N3 0.4581(6) 0.6156(5) 0.1116(4) 0.035(2) Uani d 1 . .
N N4 0.5262(8) 0.7869(7) -0.0518(7) 0.061(3) Uani d 1 . .
N N5 0.2953(9) 0.2021(6) 0.1164(5) 0.066(3) Uani d 1 . .
N N6 0.4058(5) 0.3680(5) 0.2659(5) 0.037(2) Uani d 1 . .
N N7 0.4811(5) 0.3776(5) 0.3785(5) 0.034(2) Uani d 1 . .
N N8 0.5755(8) 0.2375(6) 0.5546(7) 0.063(3) Uani d 1 . .
C C1 0.2402(11) 0.6697(10) 0.3687(10) 0.100(7) Uani d 1 . .
H H1 0.197200 0.646704 0.394262 0.120 Uiso calc 1 . .
C C2 0.2800(9) 0.6221(8) 0.3171(9) 0.078(5) Uani d 1 . .
H H2 0.263822 0.568785 0.309901 0.093 Uiso calc 1 . .
C C3 0.3433(7) 0.6532(7) 0.2765(7) 0.051(3) Uani d 1 . .
C C4 0.3689(8) 0.7351(8) 0.2945(6) 0.050(3) Uani d 1 . .
H H4 0.412216 0.759669 0.270723 0.060 Uiso calc 1 . .
C C5 0.3242(9) 0.7751(8) 0.3500(7) 0.061(4) Uani d 1 . .
H H5 0.342498 0.826086 0.363770 0.073 Uiso calc 1 . .
C C6 0.4131(7) 0.6464(6) 0.1658(6) 0.036(2) Uani d 1 . .
H H6 0.400631 0.701102 0.162478 0.044 Uiso calc 1 . .
C C7 0.5748(9) 0.7292(8) -0.0293(8) 0.063(4) Uani d 1 . .
H H7 0.626603 0.728107 -0.049169 0.075 Uiso calc 1 . .
C C8 0.5551(7) 0.6690(7) 0.0224(6) 0.043(3) Uani d 1 . .
H H8 0.592408 0.629170 0.035005 0.051 Uiso calc 1 . .
C C9 0.4761(8) 0.6703(8) 0.0554(6) 0.037(3) Uani d 1 . .
C C10 0.4234(8) 0.7308(7) 0.0302(6) 0.045(3) Uani d 1 . .
H H10 0.370778 0.732982 0.048301 0.054 Uiso calc 1 . .
C C11 0.4487(9) 0.7877(8) -0.0215(7) 0.047(3) Uani d 1 . .
H H11 0.412627 0.827633 -0.036408 0.057 Uiso calc 1 . .
C C12 0.2673(9) 0.2792(8) 0.1298(8) 0.072(5) Uani d 1 . .
H H12 0.220664 0.294951 0.104969 0.087 Uiso calc 1 . .
C C13 0.3025(8) 0.3359(9) 0.1773(7) 0.062(4) Uani d 1 . .
H H13 0.279966 0.387029 0.183072 0.074 Uiso calc 1 . .
C C14 0.3720(7) 0.3138(7) 0.2156(6) 0.041(3) Uani d 1 . .
C C15 0.4068(7) 0.2360(7) 0.2012(6) 0.042(3) Uani d 1 . .
H H15 0.454340 0.220553 0.224675 0.050 Uiso calc 1 . .
C C16 0.3690(9) 0.1838(8) 0.1520(7) 0.059(4) Uani d 1 . .
H H16 0.393541 0.134369 0.141969 0.071 Uiso calc 1 . .
C C17 0.4425(6) 0.3366(7) 0.3256(6) 0.037(3) Uani d 1 . .
H H17 0.440952 0.280653 0.330536 0.044 Uiso calc 1 . .
C C18 0.5081(8) 0.2154(9) 0.5179(7) 0.048(4) Uani d 1 . .
H H18 0.483215 0.167427 0.532046 0.057 Uiso calc 1 . .
C C19 0.4734(7) 0.2584(7) 0.4612(6) 0.040(3) Uani d 1 . .
H H19 0.426165 0.239928 0.439004 0.048 Uiso calc 1 . .
C C20 0.5088(7) 0.3286(8) 0.4378(7) 0.034(3) Uani d 1 . .
C C21 0.5815(8) 0.3526(7) 0.4742(6) 0.048(3) Uani d 1 . .
H H21 0.608530 0.399481 0.460039 0.057 Uiso calc 1 . .
C C22 0.6108(9) 0.3055(8) 0.5303(7) 0.060(4) Uani d 1 . .
H H22 0.658488 0.321707 0.553144 0.072 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 0.0131(12) 0.0101(8) 0.0372(13) 0.0016(7) 0.0029(10) 0.0014(10)
Au2 0.0128(4) 0.0094(4) 0.0241(3) -0.0002(3) 0.000 0.000
Au3 0.0133(5) 0.0102(4) 0.0246(3) 0.0027(3) 0.000 0.000
Ag1 0.010(2) 0.0118(19) 0.0072(15) 0.0004(14) -0.0050(14) 0.0039(15)
Ag2 0.0128(4) 0.0094(4) 0.0241(3) -0.0002(3) 0.000 0.000
Ag3 0.0133(5) 0.0102(4) 0.0246(3) 0.0027(3) 0.000 0.000
N1 0.121(14) 0.043(8) 0.080(8) 0.021(7) 0.059(8) 0.003(6)
N2 0.030(5) 0.038(5) 0.044(5) 0.002(4) 0.005(4) 0.000(4)
N3 0.041(6) 0.032(5) 0.031(4) 0.008(4) 0.004(4) 0.003(4)
N4 0.062(8) 0.037(7) 0.084(9) 0.001(6) 0.007(7) 0.016(6)
N5 0.123(13) 0.015(6) 0.061(7) -0.016(5) -0.037(7) -0.001(5)
N6 0.035(4) 0.025(4) 0.051(6) -0.003(3) -0.013(4) 0.007(4)
N7 0.027(5) 0.031(5) 0.044(5) 0.001(4) -0.010(4) -0.005(4)
N8 0.083(10) 0.032(6) 0.073(8) -0.012(6) -0.028(7) 0.002(6)
C1 0.096(14) 0.062(11) 0.141(16) 0.037(9) 0.077(12) 0.022(11)
C2 0.066(10) 0.040(8) 0.127(14) 0.013(7) 0.054(10) 0.009(8)
C3 0.052(7) 0.036(7) 0.065(8) 0.024(5) 0.008(6) 0.008(6)
C4 0.049(8) 0.060(9) 0.041(6) 0.026(6) -0.004(6) -0.005(6)
C5 0.080(11) 0.057(9) 0.046(7) 0.039(7) -0.008(7) -0.006(6)
C6 0.038(6) 0.028(6) 0.044(6) 0.005(5) -0.004(5) 0.005(5)
C7 0.073(10) 0.036(7) 0.078(10) 0.006(7) 0.026(8) 0.010(7)
C8 0.038(7) 0.038(7) 0.052(7) 0.008(5) 0.009(5) 0.003(5)
C9 0.039(8) 0.028(7) 0.042(6) 0.006(5) 0.001(5) -0.007(5)
C10 0.042(7) 0.037(7) 0.057(8) 0.004(5) 0.005(6) 0.000(6)
C11 0.052(9) 0.030(7) 0.060(8) 0.010(6) -0.008(6) 0.006(6)
C12 0.081(11) 0.044(8) 0.092(10) -0.019(7) -0.050(9) 0.004(8)
C13 0.059(9) 0.049(8) 0.078(10) -0.014(7) -0.033(7) 0.004(7)
C14 0.036(6) 0.037(6) 0.050(7) -0.010(5) -0.008(5) -0.007(5)
C15 0.036(6) 0.041(7) 0.049(7) -0.008(5) -0.003(5) -0.002(5)
C16 0.072(10) 0.049(8) 0.058(8) -0.010(7) 0.006(7) -0.004(6)
C17 0.030(6) 0.034(6) 0.048(7) -0.003(4) 0.001(5) 0.001(5)
C18 0.042(8) 0.043(8) 0.057(8) 0.006(6) -0.002(6) 0.012(6)
C19 0.041(7) 0.034(7) 0.045(6) -0.007(5) -0.002(5) -0.001(5)
C20 0.031(7) 0.025(7) 0.046(6) -0.001(5) 0.003(5) -0.003(5)
C21 0.058(9) 0.030(6) 0.055(7) -0.008(6) -0.019(6) 0.004(5)
C22 0.074(10) 0.047(8) 0.058(8) 0.005(7) -0.019(7) -0.005(7)
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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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
Au2 Au1 Au3 . . 109.63(13)
N2 Au1 Au2 . . 97.7(3)
N2 Au1 Au3 . . 81.3(3)
N6 Au1 Au2 . . 82.9(3)
N6 Au1 Au3 . . 101.7(3)
N6 Au1 N2 . . 176.6(4)
Au1 Au2 Au1 2_665 . 70.54(15)
N7 Au2 Au1 2_665 2_665 81.6(3)
N7 Au2 Au1 . 2_665 100.4(3)
N7 Au2 Au1 . . 81.6(3)
N7 Au2 Au1 2_665 . 100.4(3)
N7 Au2 N7 2_665 . 177.7(5)
Au1 Au3 Au1 . 2_665 70.21(14)
N3 Au3 Au1 . . 82.5(2)
N3 Au3 Au1 . 2_665 96.6(3)
N3 Au3 Au1 2_665 2_665 82.5(2)
N3 Au3 Au1 2_665 . 96.6(3)
N3 Au3 N3 . 2_665 178.9(4)
Ag2 Ag1 Ag3 . . 110.3(2)
N2 Ag1 Ag2 . . 100.0(4)
N2 Ag1 Ag3 . . 82.5(3)
N2 Ag1 N6 . . 175.8(5)
N6 Ag1 Ag2 . . 82.2(3)
N6 Ag1 Ag3 . . 100.1(3)
N7 Ag2 Ag1 . . 83.1(3)
N7 Ag2 Ag1 2_665 . 98.9(3)
N7 Ag2 N7 2_665 . 177.7(5)
N3 Ag3 Ag1 . . 81.2(3)
N3 Ag3 Ag1 2_665 . 97.9(3)
N3 Ag3 N3 . 2_665 178.9(4)
C5 N1 C1 . . 114.5(12)
C3 N2 Au1 . . 118.2(7)
C3 N2 Ag1 . . 117.9(7)
C6 N2 Au1 . . 125.1(7)
C6 N2 Ag1 . . 125.3(7)
C6 N2 C3 . . 116.7(9)
C6 N3 Au3 . . 123.8(7)
C6 N3 Ag3 . . 123.8(7)
C6 N3 C9 . . 114.1(9)
C9 N3 Au3 . . 122.1(7)
C9 N3 Ag3 . . 122.1(7)
C7 N4 C11 . . 116.6(12)
C12 N5 C16 . . 114.1(10)
C14 N6 Au1 . . 118.2(7)
C14 N6 Ag1 . . 119.0(7)
C17 N6 Au1 . . 124.5(7)
C17 N6 Ag1 . . 123.8(7)
C17 N6 C14 . . 117.3(8)
C17 N7 Au2 . . 124.0(7)
C17 N7 Ag2 . . 124.0(7)
C17 N7 C20 . . 114.0(9)
C20 N7 Au2 . . 122.0(7)
C20 N7 Ag2 . . 122.0(7)
C22 N8 C18 . . 115.1(12)
N1 C1 H1 . . 117.7
N1 C1 C2 . . 124.6(15)
C2 C1 H1 . . 117.7
C1 C2 H2 . . 119.8
C3 C2 C1 . . 120.5(14)
C3 C2 H2 . . 119.8
N2 C3 C4 . . 121.4(11)
C2 C3 N2 . . 121.8(12)
C2 C3 C4 . . 116.7(11)
C3 C4 H4 . . 121.9
C5 C4 C3 . . 116.3(13)
C5 C4 H4 . . 121.9
N1 C5 C4 . . 127.1(14)
N1 C5 H5 . . 116.4
C4 C5 H5 . . 116.4
N2 C6 N3 . . 126.9(10)
N2 C6 H6 . . 116.6
N3 C6 H6 . . 116.6
N4 C7 H7 . . 117.2
N4 C7 C8 . . 125.5(14)
C8 C7 H7 . . 117.2
C7 C8 H8 . . 120.8
C7 C8 C9 . . 118.5(12)
C9 C8 H8 . . 120.8
N3 C9 C8 . . 119.2(11)
N3 C9 C10 . . 124.6(11)
C10 C9 C8 . . 116.1(11)
C9 C10 H10 . . 119.5
C11 C10 C9 . . 120.9(12)
C11 C10 H10 . . 119.5
N4 C11 H11 . . 118.8
C10 C11 N4 . . 122.4(12)
C10 C11 H11 . . 118.8
N5 C12 H12 . . 117.0
N5 C12 C13 . . 126.1(13)
C13 C12 H12 . . 117.0
C12 C13 H13 . . 120.8
C14 C13 C12 . . 118.3(13)
C14 C13 H13 . . 120.8
N6 C14 C15 . . 122.3(10)
C13 C14 N6 . . 119.2(10)
C13 C14 C15 . . 118.4(10)
C14 C15 H15 . . 120.2
C16 C15 C14 . . 119.6(11)
C16 C15 H15 . . 120.2
N5 C16 H16 . . 118.4
C15 C16 N5 . . 123.2(12)
C15 C16 H16 . . 118.4
N6 C17 H17 . . 116.7
N7 C17 N6 . . 126.6(10)
N7 C17 H17 . . 116.7
N8 C18 H18 . . 117.5
N8 C18 C19 . . 125.0(13)
C19 C18 H18 . . 117.5
C18 C19 H19 . . 120.3
C20 C19 C18 . . 119.5(12)
C20 C19 H19 . . 120.3
N7 C20 C21 . . 117.5(11)
C19 C20 N7 . . 125.5(11)
C19 C20 C21 . . 116.9(11)
C20 C21 H21 . . 120.6
C22 C21 C20 . . 118.8(12)
C22 C21 H21 . . 120.6
N8 C22 C21 . . 124.6(13)
N8 C22 H22 . . 117.7
C21 C22 H22 . . 117.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Au1 Au2 . 2.938(3)
Au1 Au3 . 2.950(4)
Au1 N2 . 2.041(9)
Au1 N6 . 2.001(9)
Au2 N7 . 2.048(9)
Au2 N7 2_665 2.048(9)
Au3 N3 . 2.033(8)
Au3 N3 2_665 2.033(8)
Ag1 Ag2 . 2.920(5)
Ag1 Ag3 . 2.944(6)
Ag1 N2 . 1.969(11)
Ag1 N6 . 2.074(11)
Ag2 N7 2_665 2.048(9)
Ag2 N7 . 2.048(9)
Ag3 N3 . 2.033(8)
Ag3 N3 2_665 2.033(8)
N1 C1 . 1.37(2)
N1 C5 . 1.313(17)
N2 C3 . 1.393(13)
N2 C6 . 1.329(12)
N3 C6 . 1.334(12)
N3 C9 . 1.393(15)
N4 C7 . 1.312(16)
N4 C11 . 1.394(18)
N5 C12 . 1.377(16)
N5 C16 . 1.412(17)
N6 C14 . 1.396(12)
N6 C17 . 1.345(12)
N7 C17 . 1.336(12)
N7 C20 . 1.420(15)
N8 C18 . 1.348(16)
N8 C22 . 1.340(17)
C1 H1 . 0.9300
C1 C2 . 1.388(18)
C2 H2 . 0.9300
C2 C3 . 1.379(17)
C3 C4 . 1.455(17)
C4 H4 . 0.9300
C4 C5 . 1.413(16)
C5 H5 . 0.9300
C6 H6 . 0.9300
C7 H7 . 0.9300
C7 C8 . 1.405(16)
C8 H8 . 0.9300
C8 C9 . 1.437(16)
C9 C10 . 1.405(16)
C10 H10 . 0.9300
C10 C11 . 1.391(16)
C11 H11 . 0.9300
C12 H12 . 0.9300
C12 C13 . 1.399(16)
C13 H13 . 0.9300
C13 C14 . 1.391(16)
C14 C15 . 1.433(16)
C15 H15 . 0.9300
C15 C16 . 1.389(16)
C16 H16 . 0.9300
C17 H17 . 0.9300
C18 H18 . 0.9300
C18 C19 . 1.375(17)
C19 H19 . 0.9300
C19 C20 . 1.368(17)
C20 C21 . 1.428(16)
C21 H21 . 0.9300
C21 C22 . 1.370(16)
C22 H22 . 0.9300
_cod_database_fobs_code 2021683