#------------------------------------------------------------------------------
#$Date: 2024-06-06 03:11:48 +0300 (Thu, 06 Jun 2024) $
#$Revision: 292213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571781.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571781
loop_
_publ_author_name
'Zhang, Di'
'Pan, Peiyao'
'Du, Xiaoqin'
'Kang, Xi'
'Zhu, Manzhou'
_publ_section_title
;
Rethinking the stability of metal nanoclusters: the individual
versus the collective.
;
_journal_name_full Nanoscale
_journal_paper_doi 10.1039/d4nr01748j
_journal_year 2024
_chemical_formula_moiety 'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_sum 'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_weight 2303.39
_space_group_crystal_system trigonal
_space_group_IT_number 148
_space_group_name_Hall '-R 3'
_space_group_name_H-M_alt 'R -3 :H'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_block_doi 10.5517/ccdc.csd.cc2jss15
_audit_creation_date 2024-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC. 2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 21.0039(6)
_cell_length_b 21.0039(6)
_cell_length_c 18.0081(6)
_cell_measurement_reflns_used 7399
_cell_measurement_temperature 120
_cell_measurement_theta_max 69.89
_cell_measurement_theta_min 6.89
_cell_volume 6880.2(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature 120
_diffrn_detector Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type 'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
494 frames, detector distance = 60 mm
;
_diffrn_measurement_device 'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type 'STOE STADIVARI'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_collimation '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator 'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm 270
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54186
_diffrn_reflns_av_R_equivalents 0.0287
_diffrn_reflns_av_unetI/netI 0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 4846
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full 62.497
_diffrn_reflns_theta_max 62.497
_diffrn_reflns_theta_min 6.894
_diffrn_source 'GeniX 3D HF Cu'
_diffrn_source_current 0.600
_diffrn_source_power 0.030
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 9.284
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.4404
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour 'metallic dark black'
_exptl_crystal_colour_lustre metallic
_exptl_crystal_colour_modifier dark
_exptl_crystal_colour_primary black
_exptl_crystal_density_diffrn 1.668
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 3462
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.5
_exptl_crystal_size_min 0.5
_refine_diff_density_max 1.340
_refine_diff_density_min -2.038
_refine_diff_density_rms 0.174
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.153
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 157
_refine_ls_number_reflns 2372
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.153
_refine_ls_R_factor_all 0.0419
_refine_ls_R_factor_gt 0.0386
_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^)+(0.0831P)^2^+31.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1064
_refine_ls_wR_factor_ref 0.1260
_reflns_d_resolution_high 0.821
_reflns_d_resolution_low 6.423
_reflns_Friedel_coverage 0.000
_reflns_limit_h_max 16
_reflns_limit_h_min -24
_reflns_limit_k_max 24
_reflns_limit_k_min -20
_reflns_limit_l_max 13
_reflns_limit_l_min -21
_reflns_number_gt 4099
_reflns_number_total 4428
_reflns_threshold_expression I>4u(I)
_cod_data_source_file d4nr01748j2.cif
_cod_data_source_block 1_CCDC1
_cod_original_cell_volume 6880.2(5)
_cod_original_sg_symbol_H-M 'R -3'
_cod_database_code 1571781
_shelx_shelxl_version_number 2018/3
_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_max 0.090
_shelx_estimated_absorpt_t_min 0.090
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
C00B(H00F), C00E(H00J), C00I(H00P)
1.b Secondary CH2 refined with riding coordinates:
C009(H00A,H00B), C00A(H00D,H00E), C00D(H00H,H00I), C00F(H00L,H00M), C00H(H00N,
H00O), C00J(H00Q,H00R)
1.c Aromatic/amide H refined with riding coordinates:
C008(H008), C00G(H00G), C00K(H00K), C00C(H00C), C007(H007)
1.d Fitted hexagon refined as free rotating group:
C008(C00G,C00K,C00C,C007,C005)
;
_smtbx_masks_void_probe_radius 1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL 1_a.res in R-3
1.res
created by SHELXL-2018/3 at 14:19:49 on 14-Apr-2024
REM Old TITL
REM SHELXT solution in R-3: R1 0.080, Rweak 0.010, Alpha 0.028
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: Au Cu3 S4 C51
CELL 1.54186 21.0039 21.0039 18.0081 90 90 120
ZERR 3 0.0006 0.0006 0.0006 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC C H Au Cu P S
UNIT 288 360 6 18 6 18
L.S. 20 0 0
PLAN 5
SIZE 0.5 0.5 0.5
TEMP 120
CONF
list 4
MORE -1
BOND $H
ABIN
fmap 2 53
acta
OMIT -3 125
OMIT 1 2 2
REM
REM
REM
WGHT 0.083100 31.864298
FVAR 0.12298
AU01 3 0.333333 0.666667 0.595043 10.33333 0.02178 0.02178 =
0.01128 0.00000 0.00000 0.01089
CU02 4 0.467673 0.700647 0.666199 11.00000 0.02138 0.01833 =
0.02196 0.00258 0.00100 0.00928
P003 5 0.333333 0.666667 0.466545 10.33333 0.02524 0.02524 =
0.01275 0.00000 0.00000 0.01262
S004 6 0.542446 0.816615 0.699079 11.00000 0.02142 0.02744 =
0.02346 0.00188 0.00096 0.00876
C006 1 0.603785 0.859706 0.617716 11.00000 0.02835 0.02534 =
0.03024 0.00405 0.00671 0.01508
AFIX 66
C008 1 0.282995 0.729688 0.362066 11.00000 0.04423 0.02422 =
0.03588 0.00536 -0.01580 0.01142
AFIX 43
H008 2 0.254719 0.682636 0.342637 11.00000 -1.20000
AFIX 65
C00G 1 0.281706 0.788784 0.328884 11.00000 0.06852 0.05204 =
0.04849 0.00554 -0.01863 0.03752
AFIX 43
H00G 2 0.252568 0.781271 0.287254 11.00000 -1.20000
AFIX 65
C00K 1 0.323967 0.859110 0.357923 11.00000 0.07723 0.04846 =
0.04348 0.01406 0.00054 0.04325
AFIX 43
H00K 2 0.323105 0.898649 0.335721 11.00000 -1.20000
AFIX 65
C00C 1 0.367518 0.870340 0.420144 11.00000 0.04895 0.02926 =
0.04679 -0.00015 0.00771 0.02006
AFIX 43
H00C 2 0.395793 0.917393 0.439573 11.00000 -1.20000
AFIX 65
C007 1 0.368807 0.811245 0.453327 11.00000 0.04202 0.03581 =
0.02461 -0.00372 -0.00344 0.01417
AFIX 43
H007 2 0.397945 0.818759 0.494957 11.00000 -1.20000
AFIX 65
C005 1 0.326546 0.740919 0.424289 11.00000 0.03847 0.02706 =
0.01466 0.00808 0.00655 0.01825
AFIX 0
C009 1 0.646717 0.941018 0.630972 11.00000 0.05046 0.02763 =
0.04561 0.00015 0.01346 0.01609
AFIX 23
H00A 2 0.674353 0.951124 0.676835 11.00000 -1.20000
H00B 2 0.613365 0.960154 0.635630 11.00000 -1.20000
AFIX 0
C00A 1 0.558760 0.845618 0.545399 11.00000 0.04233 0.05419 =
0.02824 0.00538 0.00726 0.01960
AFIX 23
H00D 2 0.525062 0.864295 0.550491 11.00000 -1.20000
H00E 2 0.530318 0.793269 0.535480 11.00000 -1.20000
AFIX 0
C00B 1 0.700060 0.979074 0.565271 11.00000 0.05873 0.02573 =
0.05017 0.00503 0.02655 0.00425
AFIX 13
H00F 2 0.729594 1.032001 0.574788 11.00000 -1.20000
AFIX 0
C00D 1 0.652862 0.826759 0.608384 11.00000 0.03152 0.03943 =
0.07134 0.01060 0.01134 0.02061
AFIX 23
H00H 2 0.622830 0.774261 0.600017 11.00000 -1.20000
H00I 2 0.680945 0.834146 0.653511 11.00000 -1.20000
AFIX 0
C00E 1 0.613503 0.885680 0.480245 11.00000 0.04453 0.06221 =
0.03042 0.00397 0.00715 0.02398
AFIX 13
H00J 2 0.585948 0.878585 0.434135 11.00000 -1.20000
AFIX 0
C00F 1 0.751474 0.945494 0.559266 11.00000 0.03153 0.05339 =
0.06695 0.01294 0.01056 0.00964
AFIX 23
H00L 2 0.787420 0.970387 0.520306 11.00000 -1.20000
H00M 2 0.777695 0.952843 0.605685 11.00000 -1.20000
AFIX 0
C00H 1 0.660961 0.966628 0.495630 11.00000 0.07824 0.06373 =
0.04659 0.03022 0.03278 0.04288
AFIX 23
H00N 2 0.696053 0.989516 0.455553 11.00000 -1.20000
H00O 2 0.630447 0.989205 0.497644 11.00000 -1.20000
AFIX 0
C00I 1 0.706428 0.862678 0.541847 11.00000 0.04830 0.03829 =
0.08015 0.01393 0.02291 0.02742
AFIX 13
H00P 2 0.738590 0.841659 0.536040 11.00000 -1.20000
AFIX 0
C00J 1 0.659474 0.848867 0.473647 11.00000 0.05745 0.04253 =
0.06486 0.00456 0.03066 0.02147
AFIX 23
H00Q 2 0.627392 0.796360 0.467147 11.00000 -1.20000
H00R 2 0.690820 0.867639 0.430221 11.00000 -1.20000
AFIX 0
HKLF 4
REM 1_a.res in R-3
REM wR2 = 0.1260, GooF = S = 1.153, Restrained GooF = 1.153 for all data
REM R1 = 0.0386 for 2208 Fo > 4sig(Fo) and 0.0419 for all 2372 data
REM 157 parameters refined using 0 restraints
END
WGHT 0.0831 31.8521
REM Highest difference peak 1.340, deepest hole -2.038, 1-sigma level 0.174
Q1 1 0.2784 0.6320 0.6625 11.00000 0.05 1.34
Q2 1 0.2644 0.6218 0.6302 11.00000 0.05 1.10
Q3 1 0.2945 0.6129 0.5287 11.00000 0.05 0.95
Q4 1 0.3577 0.7398 0.5624 11.00000 0.05 0.88
Q5 1 0.3756 0.6441 0.5389 11.00000 0.05 0.85
;
_shelx_res_checksum 76874
_shelx_hkl_file
;
-12 -3 -3 5.56 4.93
-12 -2 -4 39.68 6.07
-10 -6 2 63.52 7.90
-10 -1 0 1543.12 21.53
-9 -6 3 23.52 4.61
-9 -1 1 1614.29 20.28
-9 0 0 771.42 13.68
-12 -5 -1 740.99 21.38
-10 -2 1 687.65 15.35
-10 0 -1 735.54 14.02
-10 1 -5 194.31 6.98
-9 -2 2 1127.79 18.62
-8 -1 2 2318.23 23.76
-7 2 -3 8.49 1.70
-5 -8 6 495.02 14.22
-4 -2 4 141.60 5.18
-4 -1 3 15.81 1.98
-11 -2 0 492.88 14.08
-11 -1 -1 440.48 12.55
-10 -3 2 60.69 6.51
-9 -3 3 8.40 4.55
-9 1 -1 1017.62 15.33
-8 -2 3 2595.67 27.67
-4 0 2 320.98 6.45
-1 -8 7 966.81 16.00
-11 -3 1 85.35 7.33
-11 0 -2 28.89 3.89
-10 -7 3 4.34 6.23
-10 1 -2 30.60 4.14
-9 -7 4 10.02 6.38
-8 1 0 554.08 10.86
-7 -1 3 1102.36 16.92
-5 -11 6 19.09 7.21
-3 -10 7 617.08 16.68
-13 -3 -4 4.17 7.68
-12 -1 -2 26.38 5.91
-11 -4 2 9.94 6.26
-8 -3 4 786.65 17.09
-7 -2 4 454.71 12.21
-6 -9 6 947.71 22.45
-6 -6 6 422.01 14.09
-5 -5 6 1324.24 21.33
-12 -4 1 1136.04 27.10
-12 0 -3 470.98 13.97
-11 1 -3 234.32 9.02
-9 -4 4 368.59 13.66
-7 1 1 3415.73 26.34
-4 -8 7 1351.14 23.88
-3 -7 7 2255.89 27.28
-13 -3 -1 889.76 24.53
-13 -2 -2 120.01 10.42
-9 2 -2 137.93 6.23
-8 -4 5 221.43 11.20
-7 -7 6 1269.83 26.34
-7 -3 5 709.08 16.53
-4 -4 6 1348.67 19.42
-4 1 1 5488.78 25.23
-1 -2 4 1057.19 10.72
0 -7 7 1237.82 16.40
-13 -1 -3 57.94 7.63
-11 -5 3 7.12 5.60
-10 -5 4 197.41 11.83
-8 2 -1 618.08 11.36
-6 -1 4 294.39 9.31
-5 -9 7 1822.07 31.28
-2 -6 7 2507.21 26.08
-1 -3 5 336.54 7.05
-9 -5 5 868.47 22.44
-6 -2 5 217.69 8.91
-13 0 -4 179.10 10.65
-12 0 0 247.04 11.48
-12 1 -4 476.96 13.35
-11 -1 2 45.25 6.13
-11 0 1 276.66 11.13
-10 -1 3 7.12 4.71
-10 0 2 16.01 4.69
-8 -8 6 1124.38 27.66
-7 2 0 934.68 13.45
-6 -7 7 1317.27 26.63
-5 -6 7 1724.84 26.95
-3 -2 5 4140.91 28.35
-3 -1 4 934.04 12.46
-1 -4 6 2474.11 21.08
-14 -2 -3 117.40 11.72
-13 -1 0 1113.96 25.62
-12 -2 2 22.61 5.90
-11 -6 4 11.09 6.14
-11 -2 3 298.84 13.33
-11 1 0 765.57 16.99
-11 2 -4 150.61 7.64
-10 -2 4 78.27 8.21
-10 1 1 1471.23 22.38
-9 0 3 5.69 4.11
-8 -5 6 1390.00 27.47
-4 -5 7 3170.13 32.88
1 -5 6 1400.11 13.42
-13 0 -1 725.23 19.76
-12 -3 3 24.85 8.25
-12 1 -1 158.01 8.79
-9 -6 6 479.74 18.74
-9 -1 4 335.11 12.33
-9 1 2 95.86 6.61
-3 -8 8 2471.61 32.01
-3 -3 6 1857.24 20.84
-13 -3 2 365.04 17.48
-11 2 -1 935.48 18.07
-10 -3 5 1336.69 28.03
-10 2 0 1708.79 23.02
-9 -2 5 7.84 5.48
-3 0 3 918.87 11.41
-13 1 -2 58.18 6.39
-12 -4 4 355.69 17.73
-12 2 -2 32.09 5.28
-9 2 1 556.77 12.92
-8 0 4 30.46 4.94
-7 -5 7 1070.96 23.79
-5 -1 5 139.50 6.69
-2 -7 8 2004.45 25.88
-11 -4 5 631.26 21.31
-9 -3 6 698.59 19.92
-9 3 -3 117.44 5.72
-8 -6 7 1495.03 30.46
-8 -1 5 28.34 4.39
-8 1 3 579.44 13.19
-8 3 -2 8.41 2.66
-6 -4 7 115.07 7.54
-5 -7 8 1351.39 25.82
-5 -2 6 99.95 6.45
-5 0 4 267.00 7.84
-3 -4 7 1358.66 19.48
-10 -4 6 3283.45 45.83
-8 -2 6 68.78 7.32
-15 -1 -2 184.69 13.14
-14 1 -3 18.90 6.58
-13 0 2 81.24 9.11
-13 2 -3 30.61 6.24
-12 0 3 4.68 6.12
-12 1 2 32.06 6.19
-10 3 -1 114.75 6.55
-8 2 2 72.08 5.49
-5 -3 7 633.91 15.03
-14 -1 2 260.52 15.09
-13 -1 3 14.66 5.94
-13 1 1 103.54 8.34
-12 -1 4 191.11 12.39
-11 0 4 103.41 8.56
-11 1 3 38.36 6.02
-11 3 -2 54.23 4.70
-9 3 0 707.08 13.68
-7 -6 8 1281.85 27.53
-7 3 -1 1599.77 16.49
-6 -5 8 1024.86 22.46
-4 2 0 2132.36 14.76
-14 -2 3 97.59 11.16
-14 1 0 782.09 21.52
-13 -2 4 19.60 8.47
-13 2 0 1146.39 23.18
-12 -2 5 595.68 21.02
-12 3 -3 6.58 4.14
-11 2 2 217.22 10.09
-10 -5 7 2373.42 41.35
-8 -7 8 1204.54 29.57
-8 -3 7 124.41 8.72
-7 -1 6 247.85 10.16
-7 0 5 161.20 7.54
-7 1 4 2.42 3.53
-3 -5 8 4670.53 38.47
-3 1 2 251.37 5.68
-15 0 0 970.19 26.15
-10 0 5 483.87 15.72
-10 1 4 590.04 16.01
-15 1 -1 630.95 20.13
-13 -3 5 12.67 9.70
-12 3 0 1938.17 27.40
-11 -2 6 1426.78 30.39
-10 -1 6 567.89 18.06
-10 2 3 489.42 13.87
-8 3 1 1281.85 17.56
-7 -2 7 68.85 6.03
-5 -4 8 812.75 17.84
-13 3 -1 1584.16 25.99
-12 -3 6 1152.89 29.60
-9 -5 8 2462.85 40.96
-4 -1 6 6090.33 38.33
-2 -2 6 5653.38 32.40
-15 2 -2 431.14 16.19
-10 -2 7 1646.18 31.76
-10 3 2 82.47 6.59
-9 0 6 628.86 17.19
-9 1 5 989.68 19.92
-7 -7 9 223.39 14.46
-7 -3 8 78.93 8.23
-6 -6 9 370.44 15.41
-4 -2 7 965.80 16.70
-4 0 5 3695.33 27.90
-2 -3 7 6699.39 38.36
-2 -1 5 2736.99 20.82
-14 1 3 13.52 7.33
-14 3 -2 657.70 18.04
-9 2 4 1429.89 22.63
-6 0 6 585.09 13.87
-15 0 3 -1.11 7.58
-15 1 2 146.76 12.22
-13 0 5 530.71 20.42
-13 2 3 16.40 6.55
-11 4 -3 0.25 3.58
-9 -1 7 553.86 17.11
-9 4 -1 355.63 9.70
-6 -1 7 888.36 17.90
-6 1 5 984.50 16.69
-5 -5 9 652.74 17.49
-16 1 1 324.36 18.05
-15 2 1 718.67 21.78
-14 -1 5 99.60 12.36
-14 3 1 1438.87 28.41
-12 1 5 443.50 17.11
-12 2 4 53.22 7.26
-12 4 -1 1287.18 21.75
-11 4 0 690.04 15.69
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11 6 -1 -6.4117 -0.1446
11 6 2 6.7497 0.0094
11 6 5 -4.0980 0.1591
11 6 8 2.8153 0.0811
11 6 11 -5.5925 -0.2143
11 6 14 5.0128 -0.4961
11 7 -11 -2.1076 -0.0004
11 7 -8 0.6047 -0.1200
11 7 -5 -2.0293 0.0598
11 7 -2 3.9990 0.1486
11 7 1 -4.3451 -0.1265
11 7 4 3.3332 -0.0006
11 7 10 3.0509 0.3191
11 7 13 -5.6923 0.0518
11 8 -12 2.2194 0.0607
11 8 -9 -0.6126 -0.0433
11 8 -6 0.4234 -0.0181
11 8 -3 -1.9095 -0.0408
11 8 0 1.3939 -0.0509
11 8 3 -1.2818 -0.0727
11 8 6 -0.0318 0.0319
11 8 9 0.0626 -0.0921
11 8 12 3.8022 0.2519
11 9 -10 0.9842 0.0161
11 9 -7 0.3932 0.0412
11 9 -4 0.3958 0.0443
11 9 -1 0.8918 0.2943
11 9 2 -1.7235 -0.1232
11 9 5 1.4205 -0.0173
11 9 8 -2.0605 -0.3345
11 9 11 -0.8544 -0.0580
11 10 -8 -0.5341 -0.3886
11 10 -5 0.6626 -0.0101
11 10 -2 -1.9148 -0.2237
11 10 1 4.2366 0.3353
11 10 4 -3.4964 -0.0318
11 10 7 2.8587 0.6462
11 10 10 -1.1511 -0.5452
11 11 -6 -1.3051 -0.3871
11 11 -3 1.9330 -0.0662
11 11 0 -4.8161 -0.2125
11 11 3 5.3521 0.0449
11 11 6 -3.2692 -0.6229
11 12 -4 -1.5590 0.1225
11 12 -1 3.3508 -0.1927
11 12 2 -5.4511 0.0290
11 12 5 3.5202 0.3479
11 13 -2 -1.1264 0.4932
11 13 1 3.4076 -0.1242
12 1 -16 1.3610 0.4964
12 1 -13 -1.7251 -0.2295
12 1 -10 1.3939 -0.1829
12 1 -7 -2.4838 0.0244
12 1 -4 3.3485 0.3586
12 1 -1 -5.1529 -0.1179
12 1 2 3.3291 0.0068
12 1 8 0.3860 0.0943
12 1 11 -3.6966 0.3432
12 1 14 2.2975 -0.1464
12 2 -14 0.7881 0.3316
12 2 -11 -0.2565 0.1272
12 2 -8 2.0540 -0.1286
12 2 -5 -3.6858 -0.4621
12 2 -2 5.0942 0.2436
12 2 1 -6.2633 0.1546
12 2 4 3.4562 0.2800
12 2 7 -2.4503 -0.2679
12 2 10 5.1211 -0.2673
12 2 13 -3.5828 0.3848
12 2 16 0.8568 -0.2484
12 3 -15 0.1032 -0.2460
12 3 -12 -0.1602 -0.0625
12 3 -9 -1.0830 0.2130
12 3 -6 3.3648 0.3282
12 3 -3 -4.6758 -0.3803
12 3 0 6.5936 -0.2080
12 3 3 -6.1699 0.0499
12 3 6 3.9279 0.1791
12 3 9 -5.2418 0.0845
12 3 12 5.2857 -0.3422
12 3 15 -1.3864 0.6041
12 4 -13 0.0222 0.0454
12 4 -10 0.5909 -0.1591
12 4 -7 -2.0906 -0.0922
12 4 -4 3.7288 0.3548
12 4 -1 -5.4745 0.0056
12 4 2 6.3896 -0.2062
12 4 5 -4.5400 0.0959
12 4 11 -5.8531 0.0938
12 4 14 3.5875 -0.6596
12 5 -14 -0.0209 -0.0848
12 5 -11 -1.0459 0.0051
12 5 -8 0.8150 0.0140
12 5 -5 -2.0677 -0.1703
12 5 -2 3.7961 0.2142
12 5 1 -4.8438 -0.0129
12 5 4 4.1565 -0.1414
12 5 7 -2.7990 0.0720
12 5 10 4.5156 0.1485
12 5 13 -5.4260 0.3668
12 6 -12 1.7470 0.0956
12 6 -9 -0.5701 -0.1596
12 6 -6 0.3146 0.0667
12 6 -3 -2.0233 -0.2372
12 6 0 2.6112 0.2584
12 6 3 -2.6913 -0.1182
12 6 6 1.6410 0.0478
12 6 9 -2.0376 -0.2672
12 6 12 5.0643 0.0764
12 7 -10 1.1887 0.3128
12 7 -7 0.6003 -0.1674
12 7 -4 0.5096 0.2040
12 7 -1 -0.5882 -0.2043
12 7 2 0.3150 0.2631
12 7 5 -0.3501 -0.2929
12 7 11 -2.6035 -0.3334
12 8 -11 -1.5692 -0.2636
12 8 -8 -0.4574 0.2278
12 8 -5 0.4612 -0.2807
12 8 -2 -0.7683 0.0412
12 8 1 2.3195 -0.0222
12 8 4 -1.8003 0.3635
12 8 7 1.9845 -0.1220
12 8 10 -0.3455 0.1510
12 9 -3 1.4447 -0.0905
12 9 0 -4.2563 -0.2874
12 9 3 4.7247 -0.1457
12 9 6 -3.6741 -0.0870
12 9 9 2.4350 0.4149
12 10 -7 0.7456 0.2748
12 10 -4 -1.6473 0.1912
12 10 -1 4.7955 0.2200
12 10 2 -7.1300 -0.0826
12 10 5 5.6294 0.2335
12 11 -5 1.5263 0.0991
12 11 -2 -3.9527 0.1387
12 11 1 7.5107 0.0262
12 11 4 -7.0141 -0.1966
12 12 0 -5.5581 0.2347
13 1 -15 -0.0635 -0.1516
13 1 -12 -1.7015 -0.0403
13 1 -9 0.9035 0.1429
13 1 -6 1.1840 0.2642
13 1 -3 -2.3790 -0.3310
13 1 0 4.2430 -0.1482
13 1 3 -3.7068 -0.0911
13 1 6 2.7197 0.3629
13 1 9 -5.8954 0.2074
13 1 12 6.5255 -0.4649
13 1 15 -2.4890 0.2634
13 2 -13 1.8690 0.0364
13 2 -10 -1.7623 -0.1546
13 2 -7 -0.8326 -0.2101
13 2 -4 1.9317 0.4726
13 2 -1 -3.1159 0.0975
13 2 2 4.7886 -0.2095
13 2 5 -4.4755 -0.2059
13 2 8 5.6470 -0.0249
13 2 11 -7.0845 0.3076
13 2 14 3.5569 -0.4391
13 3 -14 -1.4251 -0.0682
13 3 -11 1.6104 0.0752
13 3 -8 0.1175 0.1445
13 3 -5 -1.5143 -0.4332
13 3 -2 1.9561 0.0938
13 3 1 -3.6523 0.3068
13 3 4 4.6755 -0.1359
13 3 7 -4.8064 0.0855
13 3 10 6.1113 -0.0774
13 3 13 -4.8563 0.2935
13 4 -9 0.2605 -0.2098
13 4 -6 0.5319 0.2782
13 4 -3 -1.0802 -0.2274
13 4 3 -3.2810 0.2033
13 4 6 3.6985 -0.2197
13 4 12 4.9158 -0.0222
13 5 -13 -0.3964 -0.0939
13 5 -10 0.2499 0.3935
13 5 -7 0.5598 -0.2281
13 5 -4 0.1456 0.2032
13 5 -1 -0.3723 -0.2227
13 5 2 1.0913 0.0936
13 5 5 -2.3110 0.0597
13 5 8 2.2140 0.0303
13 5 11 -3.3567 -0.1783
13 6 -11 -1.1759 -0.5277
13 6 -8 -0.8613 0.3754
13 6 -5 0.8362 -0.1990
13 6 -2 -0.4462 0.2715
13 6 1 0.9712 -0.3186
13 6 4 0.3904 0.3352
13 6 7 -0.7049 -0.2120
13 6 10 1.0849 0.2535
13 7 -9 0.2571 -0.5204
13 7 -6 -1.3602 0.3575
13 7 -3 0.9375 -0.2420
13 7 0 -2.4388 0.1676
13 7 3 2.1434 -0.5016
13 7 6 -0.9683 0.4375
13 8 -7 1.1288 -0.4523
13 8 -4 -1.2502 0.3663
13 8 -1 3.2941 0.0831
13 8 2 -4.8748 0.2376
13 8 5 3.4980 -0.4490
13 8 8 -2.6314 -0.0861
13 9 -8 -0.4484 0.1404
13 9 -5 1.2898 -0.4422
13 9 -2 -3.5977 -0.0370
13 9 1 6.9434 0.0966
13 9 4 -6.5824 0.2471
13 9 7 4.4567 0.4459
13 10 -3 3.2966 -0.1824
13 10 0 -7.4891 -0.0910
13 10 3 8.8356 -0.1059
13 10 6 -6.1969 -0.6316
13 11 -1 6.2399 -0.1665
13 11 2 -8.8958 0.1704
14 1 -14 -2.8009 -0.1647
14 1 -11 4.5295 0.1229
14 1 -8 -2.2251 0.0223
14 1 -5 0.6202 -0.2083
14 1 -2 -0.1306 -0.0762
14 1 1 -2.1858 0.2910
14 1 4 4.2636 0.1220
14 1 7 -6.0581 -0.0650
14 1 13 -6.2426 0.1830
14 2 -12 -4.1206 -0.1686
14 2 -9 2.6739 -0.0518
14 2 -6 -0.7060 0.2390
14 2 -3 1.0637 -0.0372
14 2 0 -0.0293 -0.3547
14 2 3 -3.2126 0.1905
14 2 6 5.4299 -0.0602
14 2 9 -6.7490 0.0582
14 2 12 6.3654 0.1627
14 3 -13 2.6301 0.1291
14 3 -10 -2.3563 0.1671
14 3 -7 1.0332 -0.2258
14 3 -4 -1.1565 0.1012
14 3 -1 1.5872 0.1804
14 3 2 0.7742 -0.2780
14 3 5 -3.9954 0.2767
14 3 8 4.9067 -0.1463
14 3 11 -4.8476 -0.3496
14 4 -11 1.1894 -0.3467
14 4 -8 -1.4040 0.2694
14 4 -5 1.3733 -0.0512
14 4 -2 -1.9179 0.0222
14 4 1 1.4822 0.0458
14 4 4 1.8011 -0.1869
14 4 7 -3.4180 0.2439
14 5 -12 0.2080 0.4879
14 5 -9 1.1721 -0.4326
14 5 -6 -1.9199 0.0223
14 5 -3 1.6967 -0.0645
14 5 0 -2.4886 0.1700
14 5 3 0.6264 -0.1740
14 5 6 2.0420 -0.0086
14 5 9 -1.1495 -0.0318
14 5 12 1.0797 0.2902
14 6 -10 -0.3120 0.6275
14 6 -7 2.1288 -0.1754
14 6 -4 -1.6338 0.0715
14 6 -1 2.4385 -0.1107
14 6 2 -2.6589 0.3433
14 6 5 -0.0894 -0.4104
14 6 8 0.1728 0.0498
14 7 -8 -1.5412 0.4202
14 7 -5 1.6644 -0.2497
14 7 -2 -2.1658 -0.0238
14 7 1 4.0616 -0.0986
14 7 4 -2.6834 0.5674
14 7 7 1.2324 -0.1441
14 8 -6 -1.3466 0.4744
14 8 -3 2.0829 -0.0721
14 8 0 -4.9372 -0.2233
14 8 3 5.6969 -0.3543
14 8 6 -3.7099 0.1005
14 9 -4 -1.9219 0.2810
14 9 -1 5.2538 0.2262
14 9 2 -7.8775 0.1150
14 9 5 6.5206 0.0006
14 10 1 8.3197 -0.1163
15 1 -13 5.1969 0.2692
15 1 -10 -5.0532 -0.0583
15 1 -7 2.5394 0.0150
15 1 -4 -2.4490 -0.1718
15 1 -1 2.4644 0.3616
15 1 2 0.6499 -0.1733
15 1 5 -4.6827 -0.0175
15 1 8 6.9217 -0.0620
15 1 11 -7.2530 -0.3381
15 2 -11 4.5367 0.0446
15 2 -8 -2.6143 0.0549
15 2 -5 2.3525 0.1123
15 2 -2 -3.6705 -0.3057
15 2 1 2.2556 0.2739
15 2 4 2.4140 -0.1769
15 2 7 -5.3470 0.1938
15 2 10 5.3047 0.4810
15 2 13 -4.1980 -0.9756
15 3 -12 -2.9635 0.0822
15 3 -9 2.4964 -0.1327
15 3 -6 -2.2832 -0.1356
15 3 -3 3.3948 0.2038
15 3 0 -3.9416 -0.1651
15 3 3 0.4306 0.1878
15 3 6 3.7530 -0.3597
15 3 9 -3.4167 -0.1352
15 3 12 2.3312 1.0454
15 4 -10 -1.8524 0.2768
15 4 -7 2.5808 0.2202
15 4 -4 -2.8113 -0.2414
15 4 -1 3.8106 0.0394
15 4 2 -2.6414 -0.0011
15 4 5 -1.9598 0.1994
15 4 8 2.5256 -0.2214
15 4 11 -0.2877 -0.5217
15 5 -8 -2.6160 -0.1756
15 5 -5 2.6743 0.3644
15 5 -2 -2.7309 -0.1036
15 5 1 3.4132 -0.0576
15 5 4 -0.0960 0.1555
15 5 7 -2.0364 0.1643
15 5 10 -0.5695 -0.0716
15 6 -9 1.8808 -0.1037
15 6 -6 -2.6124 -0.3077
15 6 -3 1.8602 0.2398
15 6 0 -3.0669 -0.1855
15 6 3 2.1123 -0.2546
15 6 6 0.7244 0.1401
15 6 9 0.5136 0.3398
15 7 -7 1.9682 -0.0287
15 7 -4 -1.4699 -0.1644
15 7 -1 2.5445 0.4658
15 7 2 -3.7353 -0.0230
15 7 5 1.8003 -0.2756
15 8 -5 1.0763 -0.1357
15 8 -2 -2.3193 -0.4453
15 8 1 4.7850 0.3184
15 8 4 -4.6365 0.1906
16 1 -12 -5.1829 -0.1768
16 1 -9 3.4461 0.0698
16 1 -6 -2.3814 -0.2335
16 1 -3 3.4341 0.3702
16 1 0 -3.5275 -0.1881
16 1 3 0.2031 -0.0573
16 1 6 4.0693 -0.0797
16 1 9 -5.2145 -0.3100
16 2 -10 -3.1754 -0.0473
16 2 -7 2.2671 0.2409
16 2 -4 -3.3554 -0.3013
16 2 -1 4.6630 0.1526
16 2 2 -2.9285 -0.0001
16 2 8 3.8159 -0.0126
16 2 11 -2.6027 -1.2886
16 3 -11 2.3796 -0.0631
16 3 -8 -2.4213 -0.3781
16 3 -5 3.0545 0.4001
16 3 -2 -4.1771 -0.0750
16 3 1 4.3214 -0.0309
16 3 4 -0.1158 -0.1515
16 3 7 -3.0916 0.3538
16 3 10 1.0155 0.5439
16 4 -9 2.4254 0.4558
16 4 -3 3.1280 0.2031
16 4 0 -3.9461 -0.0147
16 4 3 1.6851 0.0173
16 4 6 2.5282 -0.2910
16 4 9 -0.9229 0.2311
16 5 -7 3.2367 0.9568
16 5 -4 -2.4450 -0.5308
16 5 -1 2.5602 0.2855
16 5 2 -2.2821 -0.1146
16 5 8 1.5311 -0.4628
16 6 -5 2.0379 0.7054
16 6 -2 -1.2987 -0.6205
16 6 1 2.0564 0.5100
16 6 4 -0.2482 0.0525
16 6 7 -1.2751 0.2958
16 7 -3 0.6149 0.6932
16 7 0 -1.6117 -0.8669
16 7 3 1.8943 0.1843
17 1 -11 2.7569 0.0945
17 1 -8 -1.2710 -0.1932
17 1 -5 2.0388 0.2352
17 1 -2 -3.2162 -0.0584
17 1 1 3.5227 -0.2399
17 1 4 -0.7534 0.1553
17 1 7 -2.5919 0.0783
17 1 10 2.5940 0.8905
17 2 -9 1.2434 0.3479
17 2 -6 -1.9232 -0.3383
17 2 -3 3.1998 -0.0989
17 2 0 -4.1679 0.2952
17 2 3 2.4989 -0.1528
17 2 6 1.5709 -0.2642
17 2 9 -1.7570 -0.2694
17 3 -7 2.1864 0.7791
17 3 -4 -2.8638 -0.0269
17 3 -1 3.5743 -0.3291
17 3 2 -3.1921 0.1426
17 3 5 -0.8316 0.2032
17 3 8 1.9875 -0.3469
17 4 -5 2.7778 0.5880
17 4 -2 -2.4226 0.0940
17 4 1 2.6784 0.0540
17 4 4 0.2562 -0.0645
17 4 7 -2.6024 0.4207
17 5 -6 -2.6514 -1.1656
17 5 -3 1.4207 0.4114
17 5 0 -1.4039 -0.5029
17 5 3 0.0912 0.2205
17 5 6 2.5438 -0.1622
17 6 -1 0.1082 0.9578
17 6 2 -0.1181 -0.6791
18 1 -7 -0.1604 0.1640
18 1 -4 -1.4982 0.2287
18 1 -1 2.3121 -0.4915
18 1 2 -3.0246 0.4501
18 1 5 0.8399 0.0195
18 1 8 1.3305 -0.1132
18 2 -8 0.1944 -0.5347
18 2 -5 1.4488 -0.2310
18 2 -2 -2.2503 0.8299
18 2 1 3.0223 -0.5534
18 2 4 -1.4317 0.0536
18 2 7 -1.3315 0.4068
18 3 -6 -1.6375 -0.3561
18 3 -3 1.9814 -0.8077
18 3 0 -2.3893 0.5733
18 3 3 1.3894 -0.1226
18 3 6 1.6730 -0.2843
18 4 5 -1.8957 0.0132
19 1 -6 0.6031 0.2520
19 1 -3 0.8665 -0.8881
19 1 0 -1.4316 0.7398
19 1 3 2.1074 -0.2223
19 1 6 -0.1531 -0.4208
19 2 -4 -0.8799 1.2437
19 2 -1 1.3190 -1.2673
19 2 2 -1.7396 0.4463
19 2 5 0.0559 0.1792
19 3 -2 -1.1877 1.4177
19 3 1 1.2561 -0.5248
20 1 -2 -0.3967 1.2265
20 1 1 0.7477 -0.4924
20 1 4 -0.7329 -0.2437
0 0 0 0.0 0.0
;
_shelx_fab_checksum 94294
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.333333 0.666667 0.59504(2) 0.01828(19) Uani 1 3 d S T P . .
Cu02 Cu 0.46767(4) 0.70065(4) 0.66620(5) 0.0208(3) Uani 1 1 d . . . . .
P003 P 0.333333 0.666667 0.46654(14) 0.0211(5) Uani 1 3 d S T P . .
S004 S 0.54245(8) 0.81661(8) 0.69908(9) 0.0256(4) Uani 1 1 d . . . . .
C006 C 0.6038(3) 0.8597(3) 0.6177(4) 0.0272(14) Uani 1 1 d . . . . .
C008 C 0.2830(3) 0.72969(18) 0.3621(2) 0.0373(17) Uani 1 1 d G . . . .
H008 H 0.254719 0.682636 0.342637 0.045 Uiso 1 1 calc R U . . .
C00G C 0.2817(3) 0.7888(3) 0.3289(2) 0.053(2) Uani 1 1 d G . . . .
H00G H 0.252568 0.781271 0.287254 0.064 Uiso 1 1 calc R U . . .
C00K C 0.3240(3) 0.8591(2) 0.3579(3) 0.051(2) Uani 1 1 d G . . . .
H00K H 0.323105 0.898649 0.335721 0.061 Uiso 1 1 calc R U . . .
C00C C 0.3675(3) 0.87034(17) 0.4201(3) 0.0414(17) Uani 1 1 d G . . . .
H00C H 0.395793 0.917393 0.439573 0.050 Uiso 1 1 calc R U . . .
C007 C 0.3688(2) 0.8112(2) 0.4533(2) 0.0365(15) Uani 1 1 d G . . . .
H007 H 0.397945 0.818759 0.494957 0.044 Uiso 1 1 calc R U . . .
C005 C 0.3265(2) 0.74092(18) 0.4243(2) 0.0259(13) Uani 1 1 d G . . . .
C009 C 0.6467(5) 0.9410(4) 0.6310(5) 0.0428(18) Uani 1 1 d . . . . .
H00A H 0.674353 0.951124 0.676835 0.051 Uiso 1 1 calc R U . . .
H00B H 0.613365 0.960154 0.635630 0.051 Uiso 1 1 calc R U . . .
C00A C 0.5588(4) 0.8456(5) 0.5454(4) 0.0436(18) Uani 1 1 d . . . . .
H00D H 0.525062 0.864295 0.550491 0.052 Uiso 1 1 calc R U . . .
H00E H 0.530318 0.793269 0.535480 0.052 Uiso 1 1 calc R U . . .
C00B C 0.7001(5) 0.9791(4) 0.5653(5) 0.052(2) Uani 1 1 d . . . . .
H00F H 0.729594 1.032001 0.574788 0.063 Uiso 1 1 calc R U . . .
C00D C 0.6529(4) 0.8268(4) 0.6084(5) 0.046(2) Uani 1 1 d . . . . .
H00H H 0.622830 0.774261 0.600017 0.055 Uiso 1 1 calc R U . . .
H00I H 0.680945 0.834146 0.653511 0.055 Uiso 1 1 calc R U . . .
C00E C 0.6135(4) 0.8857(5) 0.4802(4) 0.0469(19) Uani 1 1 d . . . . .
H00J H 0.585948 0.878585 0.434135 0.056 Uiso 1 1 calc R U . . .
C00F C 0.7515(4) 0.9455(5) 0.5593(6) 0.056(2) Uani 1 1 d . . . . .
H00L H 0.787420 0.970387 0.520306 0.067 Uiso 1 1 calc R U . . .
H00M H 0.777695 0.952843 0.605685 0.067 Uiso 1 1 calc R U . . .
C00H C 0.6610(5) 0.9666(5) 0.4956(5) 0.060(2) Uani 1 1 d . . . . .
H00N H 0.696053 0.989516 0.455553 0.071 Uiso 1 1 calc R U . . .
H00O H 0.630447 0.989205 0.497644 0.071 Uiso 1 1 calc R U . . .
C00I C 0.7064(5) 0.8627(4) 0.5418(6) 0.053(2) Uani 1 1 d . . . . .
H00P H 0.738590 0.841659 0.536040 0.064 Uiso 1 1 calc R U . . .
C00J C 0.6595(5) 0.8489(5) 0.4736(5) 0.057(2) Uani 1 1 d . . . . .
H00Q H 0.627392 0.796360 0.467147 0.068 Uiso 1 1 calc R U . . .
H00R H 0.690820 0.867639 0.430221 0.068 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au01 0.0218(2) 0.0218(2) 0.0113(3) 0.000 0.000 0.01089(11)
Cu02 0.0214(4) 0.0183(4) 0.0220(5) 0.0026(3) 0.0010(3) 0.0093(3)
P003 0.0252(8) 0.0252(8) 0.0127(11) 0.000 0.000 0.0126(4)
S004 0.0214(7) 0.0274(8) 0.0235(7) 0.0019(6) 0.0010(6) 0.0088(6)
C006 0.028(3) 0.025(3) 0.030(3) 0.004(3) 0.007(3) 0.015(3)
C008 0.044(4) 0.024(3) 0.036(4) 0.005(3) -0.016(3) 0.011(3)
C00G 0.069(5) 0.052(5) 0.048(5) 0.006(4) -0.019(4) 0.038(4)
C00K 0.077(6) 0.048(5) 0.043(4) 0.014(4) 0.001(4) 0.043(5)
C00C 0.049(4) 0.029(4) 0.047(4) 0.000(3) 0.008(4) 0.020(3)
C007 0.042(4) 0.036(4) 0.025(3) -0.004(3) -0.003(3) 0.014(3)
C005 0.038(3) 0.027(3) 0.015(3) 0.008(2) 0.007(3) 0.018(3)
C009 0.050(4) 0.028(4) 0.046(4) 0.000(3) 0.013(4) 0.016(3)
C00A 0.042(4) 0.054(5) 0.028(4) 0.005(3) 0.007(3) 0.020(4)
C00B 0.059(5) 0.026(4) 0.050(5) 0.005(3) 0.027(4) 0.004(4)
C00D 0.032(4) 0.039(4) 0.071(6) 0.011(4) 0.011(4) 0.021(3)
C00E 0.045(4) 0.062(5) 0.030(4) 0.004(4) 0.007(3) 0.024(4)
C00F 0.032(4) 0.053(5) 0.067(6) 0.013(4) 0.011(4) 0.010(4)
C00H 0.078(6) 0.064(6) 0.047(5) 0.030(4) 0.033(5) 0.043(5)
C00I 0.048(5) 0.038(4) 0.080(6) 0.014(4) 0.023(4) 0.027(4)
C00J 0.057(5) 0.043(4) 0.065(6) 0.005(4) 0.031(5) 0.021(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Au01 Au01 Cu02 63.241(17) 13_566 2_665 ?
Au01 Au01 Cu02 63.240(18) 13_566 . ?
Au01 Au01 Cu02 63.240(18) 13_566 3_565 ?
Au01 Au01 Cu02 62.937(17) 13_566 15_556 ?
Au01 Au01 Cu02 62.936(17) 13_566 13_566 ?
Au01 Au01 Cu02 62.937(17) 13_566 14_456 ?
Cu02 Au01 Cu02 52.957(5) . 15_556 ?
Cu02 Au01 Cu02 52.957(5) 2_665 15_556 ?
Cu02 Au01 Cu02 126.177(19) . 13_566 ?
Cu02 Au01 Cu02 101.30(2) 2_665 . ?
Cu02 Au01 Cu02 126.178(19) 2_665 14_456 ?
Cu02 Au01 Cu02 100.92(2) 15_556 14_456 ?
Cu02 Au01 Cu02 52.956(5) . 14_456 ?
Cu02 Au01 Cu02 101.30(2) 2_665 3_565 ?
Cu02 Au01 Cu02 52.958(5) 3_565 14_456 ?
Cu02 Au01 Cu02 101.30(2) 3_565 . ?
Cu02 Au01 Cu02 100.92(2) 13_566 14_456 ?
Cu02 Au01 Cu02 126.177(19) 3_565 15_556 ?
Cu02 Au01 Cu02 52.955(5) 3_565 13_566 ?
Cu02 Au01 Cu02 100.92(2) 13_566 15_556 ?
Cu02 Au01 Cu02 52.956(5) 2_665 13_566 ?
P003 Au01 Au01 180.0 . 13_566 ?
P003 Au01 Cu02 117.063(17) . 14_456 ?
P003 Au01 Cu02 116.760(18) . . ?
P003 Au01 Cu02 117.063(18) . 13_566 ?
P003 Au01 Cu02 117.063(18) . 15_556 ?
P003 Au01 Cu02 116.759(17) . 2_665 ?
P003 Au01 Cu02 116.760(18) . 3_565 ?
Au01 Cu02 Au01 53.823(19) . 13_566 ?
Cu02 Cu02 Au01 63.367(15) 14_456 13_566 ?
Cu02 Cu02 Au01 63.366(15) 15_556 13_566 ?
Cu02 Cu02 Au01 63.676(15) 15_556 . ?
Cu02 Cu02 Au01 63.676(15) 14_456 . ?
Cu02 Cu02 Cu02 119.995(1) 14_456 15_556 ?
S004 Cu02 Au01 102.81(5) . 13_566 ?
S004 Cu02 Au01 117.50(5) 14_456 13_566 ?
S004 Cu02 Au01 103.15(5) 14_456 . ?
S004 Cu02 Au01 117.66(5) . . ?
S004 Cu02 Cu02 162.92(7) . 14_456 ?
S004 Cu02 Cu02 54.96(5) . 15_556 ?
S004 Cu02 Cu02 55.11(5) 14_456 14_456 ?
S004 Cu02 Cu02 164.00(7) 14_456 15_556 ?
S004 Cu02 S004 134.64(6) 14_456 . ?
C005 P003 Au01 114.9(3) 3_565 . ?
C005 P003 Au01 114.95(15) . . ?
C005 P003 Au01 114.9(3) 2_665 . ?
C005 P003 C005 103.5(3) . 3_565 ?
C005 P003 C005 103.5(3) 2_665 3_565 ?
C005 P003 C005 103.5(4) . 2_665 ?
Cu02 S004 Cu02 69.93(6) 15_556 . ?
C006 S004 Cu02 105.2(2) . . ?
C006 S004 Cu02 106.2(2) . 15_556 ?
C009 C006 S004 107.7(5) . . ?
C009 C006 C00A 108.3(6) . . ?
C009 C006 C00D 112.3(6) . . ?
C00A C006 S004 111.2(4) . . ?
C00D C006 S004 109.3(5) . . ?
C00D C006 C00A 108.1(6) . . ?
C00G C008 H008 120.0 . . ?
C00G C008 C005 120.0 . . ?
C005 C008 H008 120.0 . . ?
C008 C00G H00G 120.0 . . ?
C00K C00G C008 120.0 . . ?
C00K C00G H00G 120.0 . . ?
C00G C00K H00K 120.0 . . ?
C00C C00K C00G 120.0 . . ?
C00C C00K H00K 120.0 . . ?
C00K C00C H00C 120.0 . . ?
C00K C00C C007 120.0 . . ?
C007 C00C H00C 120.0 . . ?
C00C C007 H007 120.0 . . ?
C005 C007 C00C 120.0 . . ?
C005 C007 H007 120.0 . . ?
C008 C005 P003 121.5(2) . . ?
C007 C005 P003 118.4(2) . . ?
C007 C005 C008 120.0 . . ?
C006 C009 H00A 109.8 . . ?
C006 C009 H00B 109.8 . . ?
C006 C009 C00B 109.5(6) . . ?
H00A C009 H00B 108.2 . . ?
C00B C009 H00A 109.8 . . ?
C00B C009 H00B 109.8 . . ?
C006 C00A H00D 110.0 . . ?
C006 C00A H00E 110.0 . . ?
C006 C00A C00E 108.3(6) . . ?
H00D C00A H00E 108.4 . . ?
C00E C00A H00D 110.0 . . ?
C00E C00A H00E 110.0 . . ?
C009 C00B H00F 109.6 . . ?
C009 C00B C00F 107.8(7) . . ?
C00F C00B H00F 109.6 . . ?
C00H C00B C009 111.7(7) . . ?
C00H C00B H00F 109.6 . . ?
C00H C00B C00F 108.4(7) . . ?
C006 C00D H00H 109.5 . . ?
C006 C00D H00I 109.5 . . ?
C006 C00D C00I 110.9(6) . . ?
H00H C00D H00I 108.0 . . ?
C00I C00D H00H 109.5 . . ?
C00I C00D H00I 109.5 . . ?
C00A C00E H00J 109.6 . . ?
C00H C00E C00A 111.3(7) . . ?
C00H C00E H00J 109.6 . . ?
C00H C00E C00J 111.1(7) . . ?
C00J C00E C00A 105.6(7) . . ?
C00J C00E H00J 109.6 . . ?
C00B C00F H00L 109.5 . . ?
C00B C00F H00M 109.5 . . ?
H00L C00F H00M 108.1 . . ?
C00I C00F C00B 110.6(6) . . ?
C00I C00F H00L 109.5 . . ?
C00I C00F H00M 109.5 . . ?
C00B C00H C00E 111.0(7) . . ?
C00B C00H H00N 109.4 . . ?
C00B C00H H00O 109.4 . . ?
C00E C00H H00N 109.4 . . ?
C00E C00H H00O 109.4 . . ?
H00N C00H H00O 108.0 . . ?
C00D C00I H00P 111.0 . . ?
C00F C00I C00D 106.1(7) . . ?
C00F C00I H00P 111.0 . . ?
C00J C00I C00D 106.8(7) . . ?
C00J C00I C00F 110.9(7) . . ?
C00J C00I H00P 111.0 . . ?
C00E C00J H00Q 109.4 . . ?
C00E C00J H00R 109.4 . . ?
C00I C00J C00E 111.1(7) . . ?
C00I C00J H00Q 109.4 . . ?
C00I C00J H00R 109.4 . . ?
H00Q C00J H00R 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 Au01 2.5797(7) 13_566 ?
Au01 Cu02 2.8536(8) 14_456 ?
Au01 Cu02 2.8460(8) 2_665 ?
Au01 Cu02 2.8536(8) 13_566 ?
Au01 Cu02 2.8459(8) 3_565 ?
Au01 Cu02 2.8459(8) . ?
Au01 Cu02 2.8536(8) 15_556 ?
Au01 P003 2.314(2) . ?
Cu02 Cu02 2.5412(8) 14_456 ?
Cu02 Cu02 2.5412(8) 15_556 ?
Cu02 S004 2.2151(17) 14_456 ?
Cu02 S004 2.2192(18) . ?
P003 C005 1.804(6) 3_565 ?
P003 C005 1.804(5) 2_665 ?
P003 C005 1.804(3) . ?
S004 C006 1.860(6) . ?
C006 C009 1.499(9) . ?
C006 C00A 1.549(10) . ?
C006 C00D 1.511(9) . ?
C008 H008 0.9300 . ?
C008 C00G 1.3900 . ?
C008 C005 1.3900 . ?
C00G H00G 0.9300 . ?
C00G C00K 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C00C 1.3900 . ?
C00C H00C 0.9300 . ?
C00C C007 1.3900 . ?
C007 H007 0.9300 . ?
C007 C005 1.3900 . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00B 1.549(10) . ?
C00A H00D 0.9700 . ?
C00A H00E 0.9700 . ?
C00A C00E 1.562(10) . ?
C00B H00F 0.9800 . ?
C00B C00F 1.561(12) . ?
C00B C00H 1.449(13) . ?
C00D H00H 0.9700 . ?
C00D H00I 0.9700 . ?
C00D C00I 1.556(11) . ?
C00E H00J 0.9800 . ?
C00E C00H 1.505(13) . ?
C00E C00J 1.514(12) . ?
C00F H00L 0.9700 . ?
C00F H00M 0.9700 . ?
C00F C00I 1.541(12) . ?
C00H H00N 0.9700 . ?
C00H H00O 0.9700 . ?
C00I H00P 0.9800 . ?
C00I C00J 1.510(14) . ?
C00J H00Q 0.9700 . ?
C00J H00R 0.9700 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au01 P003 C005 C008 -139.3(2) . . . . ?
Au01 P003 C005 C007 43.7(3) . . . . ?
Cu02 S004 C006 C009 97.1(5) 15_556 . . . ?
Cu02 S004 C006 C009 170.2(5) . . . . ?
Cu02 S004 C006 C00A 51.7(5) . . . . ?
Cu02 S004 C006 C00A -21.4(5) 15_556 . . . ?
Cu02 S004 C006 C00D -140.6(5) 15_556 . . . ?
Cu02 S004 C006 C00D -67.5(5) . . . . ?
S004 C006 C009 C00B 178.6(6) . . . . ?
S004 C006 C00A C00E 177.9(5) . . . . ?
S004 C006 C00D C00I -178.7(6) . . . . ?
C006 C009 C00B C00F -58.4(9) . . . . ?
C006 C009 C00B C00H 60.6(10) . . . . ?
C006 C00A C00E C00H -57.1(9) . . . . ?
C006 C00A C00E C00J 63.7(8) . . . . ?
C006 C00D C00I C00F 58.8(9) . . . . ?
C006 C00D C00I C00J -59.5(8) . . . . ?
C008 C00G C00K C00C 0.0 . . . . ?
C00G C008 C005 P003 -177.0(4) . . . . ?
C00G C008 C005 C007 0.0 . . . . ?
C00G C00K C00C C007 0.0 . . . . ?
C00K C00C C007 C005 0.0 . . . . ?
C00C C007 C005 P003 177.1(3) . . . . ?
C00C C007 C005 C008 0.0 . . . . ?
C005 P003 C005 C008 94.6(2) 3_565 . . . ?
C005 P003 C005 C008 -13.1(4) 2_665 . . . ?
C005 P003 C005 C007 169.8(3) 2_665 . . . ?
C005 P003 C005 C007 -82.5(5) 3_565 . . . ?
C005 C008 C00G C00K 0.0 . . . . ?
C009 C006 C00A C00E 59.7(8) . . . . ?
C009 C006 C00D C00I -59.2(9) . . . . ?
C009 C00B C00F C00I 62.5(10) . . . . ?
C009 C00B C00H C00E -56.9(9) . . . . ?
C00A C006 C009 C00B -61.0(8) . . . . ?
C00A C006 C00D C00I 60.2(8) . . . . ?
C00A C00E C00H C00B 56.1(10) . . . . ?
C00A C00E C00J C00I -65.6(8) . . . . ?
C00B C00F C00I C00D -61.6(9) . . . . ?
C00B C00F C00I C00J 54.0(9) . . . . ?
C00D C006 C009 C00B 58.2(9) . . . . ?
C00D C006 C00A C00E -62.2(8) . . . . ?
C00D C00I C00J C00E 62.8(8) . . . . ?
C00F C00B C00H C00E 61.7(8) . . . . ?
C00F C00I C00J C00E -52.3(9) . . . . ?
C00H C00B C00F C00I -58.5(9) . . . . ?
C00H C00E C00J C00I 55.2(9) . . . . ?
C00J C00E C00H C00B -61.3(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 129.3 38.3 ?
2 0.000 0.500 0.500 22.1 0.0 ?
3 0.167 0.833 0.833 22.1 0.0 ?
4 0.167 0.333 0.833 22.1 0.0 ?
5 0.333 0.667 0.167 129.3 38.3 ?
6 0.333 0.167 0.167 22.1 0.0 ?
7 0.500 0.500 0.500 22.1 0.0 ?
8 0.500 0.000 0.500 22.1 0.0 ?
9 0.667 0.333 0.833 129.3 38.3 ?
10 0.667 0.833 0.833 22.1 0.0 ?
11 0.833 0.167 0.167 22.1 0.0 ?
12 0.833 0.667 0.167 22.1 0.0 ?