#------------------------------------------------------------------------------
#$Date: 2024-10-01 04:15:35 +0200 (Tue, 01 Oct 2024) $
#$Revision: 294951 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023266.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_2023266
loop_
_publ_author_name
'Upmann, Daniel'
'Bockfeld, Dirk'
'Jones, Peter G.'
'T\^arcoveanu, Eliza'
_publ_section_title
;
 Crystal structures of seven mixed-valence gold compounds of the form [(R
 1 R 2 R 3PE)2AuI]+[AuIII X 4]− (R = tert-butyl or isopropyl, E = S
 or Se, and X = Cl or Br)
;
_journal_coeditor_code           WM5733
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1087
_journal_page_last               1096
_journal_paper_doi               10.1107/S2056989024009095
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Au (C12 H27 P1 S1)2] [Au Cl4]'
_chemical_formula_moiety         'C24 H54 Au P2 S2 +, Au Cl4 -'
_chemical_formula_sum            'C24 H54 Au2 Cl4 P2 S2'
_chemical_formula_weight         1004.46
_chemical_name_common
;
Bis(tri-<i>tert</i>-butylphosphane sulfide)gold(I) tetrachloridoaurate(III)
;
_chemical_name_systematic
;
Bis(tri-<i>tert</i>-butylphosphane sulfide-\k<i>S</i>)gold(I)
tetrachloridoaurate(III)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                107.427(3)
_cell_angle_beta                 97.511(3)
_cell_angle_gamma                102.841(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5541(2)
_cell_length_b                   9.1550(3)
_cell_length_c                   12.0421(4)
_cell_measurement_reflns_used    64231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7560
_cell_measurement_theta_min      2.4090
_cell_volume                     857.31(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP (Bruker, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.946
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            166022
_diffrn_reflns_theta_full        30.500
_diffrn_reflns_theta_max         31.083
_diffrn_reflns_theta_min         2.426
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.024
_refine_diff_density_min         -1.379
_refine_ls_extinction_coef       0.00495(18)
_refine_ls_extinction_expression
;<i>F</i>~c~^*^ =
 <i>kF</i>~c~[1+0.001\\times<i>F</i>~c~^2^\l^3^/sin(2\q)]^-1/4^
;
_refine_ls_extinction_method
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0161
_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^)+(0.0185P)^2^+0.7041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                4622
_reflns_number_total             5209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5733.cif
_cod_data_source_block           3
_cod_original_cell_volume        857.30(5)
_cod_database_code               2023266
_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   0.264
_shelx_estimated_absorpt_t_max   0.343
_shelx_hkl_file
;
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 -12   3   6 3852.63 1272.38
 -11   0   1 972.242 856.917
 -11   0   2 55125.7 5352.59
 -11   0   3-1075.34 1393.31
 -11   0   4 38924.5 4478.59
 -11   0   5 5672.14 1787.01
 -11   0   6 65904.0 5903.97
 -11   0   7-526.644 915.900
 -11   0   8 39842.8 4537.61
 -11   1  -1 35795.5 3748.58
 -11   1  -1 43166.3 4621.77
 -11   1   0 1979.11 1290.03
 -11   1   0-59.7183 1007.60
 -11   1   1 80136.3 5643.97
 -11   1   1 83031.8 6644.06
 -11   1   2 1670.70 1306.94
 -11   1   3 30605.0 3902.98
 -11   1   4 864.968 1060.79
 -11   1   5 81837.0 6645.04
 -11   1   6 1851.87 1300.83
 -11   1   7 44984.7 4848.98
 -11   1   8 1582.85 1085.57
 -11   2  -3 1.92286 749.855
 -11   2  -2 37711.7 4299.14
 -11   2  -2 37139.3 3770.07
 -11   2  -1 286.715 943.228
 -11   2  -1 745.692 809.496
 -11   2   0 99305.1 6340.04
 -11   2   0 97299.2 7102.11
 -11   2   1-3573.62 1489.03
 -11   2   1 767.623 789.581
 -11   2   2 44855.2 4742.59
 -11   2   3 3195.03 1244.60
 -11   2   4 37536.9 4280.42
 -11   2   5 831.970 944.990
 -11   2   5 2193.53 1050.96
 -11   2   6 54910.0 4351.48
 -11   2   6 59228.4 5513.40
 -11   2   7 1776.12 1170.72
 -11   2   7 30.0217 626.459
 -11   2   8 20816.7 2749.78
 -11   2   8 20142.7 3245.03
 -11   2   9-803.951 882.568
 -11   3  -4 2334.28 1350.57
 -11   3  -3 47554.2 4716.96
 -11   3  -3 40246.0 3963.68
 -11   3  -2 7891.21 2090.31
 -11   3  -2 4015.02 1118.06
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 -11   3   0 2875.95 1430.99
 -11   3   0 2129.40 1034.07
 -11   3   1 103514. 7398.95
 -11   3   2 249.698 975.715
 -11   3   3 20451.0 3226.83
 -11   3   4 4909.96 1692.49
 -11   3   4 2718.81 1040.20
 -11   3   5 43058.1 4686.15
 -11   3   5 43299.2 3889.87
 -11   3   6 666.448 1108.54
 -11   3   6 494.242 770.549
 -11   3   7 22650.6 3354.90
 -11   3   7 23225.0 2930.24
 -11   3   8 167.307 701.344
 -11   4  -5 2304.62 1064.03
 -11   4  -5 2581.02 1076.81
 -11   4  -4 48363.0 4355.80
 -11   4  -4 54753.7 5032.25
 -11   4  -4 52432.2 4201.47
 -11   4  -3 75.8056 681.586
 -11   4  -3-586.579 1121.55
 -11   4  -3-781.742 804.812
 -11   4  -2 63798.1 4955.99
 -11   4  -2 83451.2 6369.80
 -11   4  -2 74349.4 5022.11
 -11   4  -1 15277.1 2787.80
 -11   4  -1 16411.0 2269.40
 -11   4  -1 11968.9 2038.10
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 -11   4   0 31069.1 3227.05
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 -11   4   3 1107.23 1197.70
 -11   4   4 54230.9 4480.28
 -11   4   4 52995.7 5196.73
 -11   4   5 4023.05 1504.36
 -11   4   5 3565.13 1242.52
 -11   4   6 18249.6 2602.24
 -11   4   7 1984.58 1068.95
 -11   5  -5 28847.2 3223.02
 -11   5  -5 32847.9 3792.80
 -11   5  -4 951.304 969.691
 -11   5  -4 136.138 1073.67
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 -11   5  -2 82.7058 1082.86
 -11   5  -2 374.732 608.854
 -11   5  -1 92824.9 5807.82
 -11   5  -1 90636.6 6847.26
 -11   5  -1 86184.7 5613.15
 -11   5   0 9667.72 1821.99
 -11   5   0 5620.24 1796.17
 -11   5   1 47042.0 4860.12
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 -11   5   3 88037.6 5942.81
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 -11   6  -3-289.463 827.275
 -11   6  -3 1115.19 825.704
 -11   6  -3-30.8926 993.413
 -11   6  -2 109128. 6699.42
 -11   6  -2 125777. 8091.57
 -11   6  -2 108152. 6379.39
 -11   6  -1 1204.76 1201.52
 -11   6  -1-805.148 855.095
 -11   6   0 62429.2 5613.77
 -11   6   0 61565.2 4772.55
 -11   6   3-376.621 816.740
 -10  -4   1 626.126 832.809
 -10  -4   2 53363.6 4889.38
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 -10  -3   1 59441.3 5754.05
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 -10  -1  -2 2198.05 1154.91
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 -10  -1   4 893.130 872.473
 -10  -1   5 31332.0 3793.46
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 -10   3  -6 1192.53 903.576
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 -10   3  -4 135.038 830.724
 -10   3  -4 582.352 561.802
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 -10   3   6 7537.41 1816.41
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 -10   3   8 558.653 857.975
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 -10   3   9 44507.7 4643.03
 -10   3   9 52122.2 4456.20
 -10   3  10 1630.96 1044.42
 -10   3  10-860.638 1093.50
 -10   4  -8 28340.5 3164.12
 -10   4  -7 6209.03 1500.30
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 -10   4  -3 441.687 851.213
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   1   5  -3 311068. 10000.3
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   1   5   4 16962.2 1914.17
   1   5   4 18958.9 2030.94
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   1   5   4 17202.2 1837.46
   1   5   4 18654.3 1872.79
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   1   5   4 17992.4 1954.92
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   1   5   5 69054.6 4366.32
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   1   5   5 64942.3 4162.41
   1   5   5 66662.9 4246.58
   1   5   5 67216.6 4257.43
   1   5   5 69826.9 4295.34
   1   5   5 65631.8 4226.62
   1   5   5 76013.6 4367.99
   1   5   5 64844.5 4059.70
   1   5   5 59956.3 3946.35
   1   5   5 65887.3 4145.20
   1   5   5 73317.8 4206.86
   1   5   5 64940.5 4088.91
   1   5   5 63365.8 4079.53
   1   5   5 62332.6 4172.99
   1   5   5 73651.9 4367.91
   1   5   5 63711.7 4246.75
   1   5   5 68816.6 4396.48
   1   5   5 72046.6 4509.93
   1   5   5 67168.7 3773.05
   1   5   6 8079.00 1445.26
   1   5   6 14042.6 2013.55
   1   5   6 13920.2 1953.56
   1   5   6 10257.2 1726.14
   1   5   6 13173.1 1902.86
   1   5   6 12267.9 1836.26
   1   5   6 14062.9 1975.87
   1   5   6 11448.1 1780.04
   1   5   6 10133.7 1728.62
   1   5   6 14900.6 1986.68
   1   5   6 12763.8 1593.45
   1   5   6 11830.7 1729.05
   1   5   6 12531.9 1745.98
   1   5   6 9670.92 1579.51
   1   5   6 10055.1 1609.99
   1   5   6 11240.5 1782.35
   1   5   6 10424.5 1826.41
   1   5   6 11559.7 1783.23
   1   5   6 13148.1 2004.82
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   1   5   7 153297. 7778.29
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   1   5   7 144790. 7546.99
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   1   5   7 149961. 7616.18
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   1   5   7 152650. 7038.22
   1   5   7 142160. 7277.42
   1   5   7 153950. 7389.95
   1   5   7 146151. 7151.49
   1   5   7 156220. 7524.53
   1   5   7 147477. 7429.01
   1   5   7 149154. 7588.53
   1   5   7 141959. 7384.09
   1   5   7 153722. 7826.54
   1   5   7 146195. 7657.83
   1   5   7 150969. 7726.04
   1   5   8 4676.72 1408.05
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   1   5   8 4878.33 1329.03
   1   5   8 4039.76 1199.83
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   1   5   8 1648.40 818.720
   1   5   8 3590.22 1033.59
   1   5   8 3317.89 1187.16
   1   5   8 2936.17 1166.24
   1   5   8 4793.61 1306.90
   1   5   8 4096.97 1428.03
   1   5   8 1911.18 949.793
   1   5   8 2650.52 958.391
   1   5   8 2593.83 1086.35
   1   5   8 3257.14 1126.05
   1   5   8 6117.56 1642.38
   1   5   8 3964.06 1365.42
   1   5   9 18711.9 2642.57
   1   5   9 23519.8 3016.99
   1   5   9 20052.1 2777.24
   1   5   9 20799.2 2626.96
   1   5   9 20492.4 2812.87
   1   5   9 22328.8 2942.13
   1   5   9 19775.7 2794.14
   1   5   9 18098.0 2640.87
   1   5   9 20272.7 2777.49
   1   5   9 22622.0 2958.81
   1   5   9 17175.1 2581.52
   1   5   9 20444.8 2528.13
   1   5   9 21154.7 2744.26
   1   5   9 16499.3 2442.03
   1   5   9 21677.8 2738.65
   1   5   9 19708.3 2685.40
   1   5   9 18769.7 2608.27
   1   5   9 20061.2 2801.66
   1   5   9 17562.0 2682.89
   1   5   9 22714.0 2878.03
   1   5   9 18365.4 2742.13
   1   5   9 18989.7 2783.05
   1   5  10-962.443 966.434
   1   5  10 1494.05 1021.03
   1   5  10 2316.61 1131.20
   1   5  10 487.261 942.506
   1   5  10-302.345 1009.51
   1   5  10-688.345 1126.64
   1   5  10 1624.58 1011.98
   1   5  10 931.843 1007.21
   1   5  10-239.781 895.356
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   1   5  10 188.256 923.445
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   1   5  10 1635.49 712.734
   1   5  10 255.131 823.618
   1   5  10-905.704 1300.08
   1   5  10 148.278 882.931
   1   5  10-429.656 1162.51
   1   5  10 478.550 905.789
   1   5  11 15611.0 2689.17
   1   5  11 15397.2 2675.14
   1   5  11 16789.1 2697.21
   1   5  11 21890.0 3205.04
   1   5  11 13174.8 2499.50
   1   5  11 15721.2 2746.46
   1   5  11 18578.7 2678.03
   1   5  11 16122.6 2645.13
   1   5  11 25721.4 3277.81
   1   5  11 15209.3 2611.16
   1   5  11 20620.2 2996.87
   1   5  11 15395.7 2638.62
   1   5  11 17658.1 2775.06
   1   5  12-1161.59 1119.94
   1   5  12 111.166 746.260
   1   6 -16 64188.3 5623.14
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   1   6 -15 1145.04 805.627
   1   6 -15-97.9935 921.906
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   1   6 -15 1791.23 1046.62
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   1   6 -15 2558.31 1354.24
   1   6 -15 1345.98 956.476
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   1   6 -14 103623. 7156.34
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   1   6 -14 102941. 6916.44
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   1   6 -14 114534. 7419.77
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   1   6 -14 105344. 6992.15
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   1   6 -14 115199. 6988.03
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   1   6 -13 2534.11 1073.42
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   1   6 -13 3270.74 1094.84
   1   6 -13 2103.98 1069.41
   1   6 -13 1274.93 777.843
   1   6 -13 1255.02 987.521
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   1   9   5 57430.9 4887.82
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   2   0   5 35863.9 2606.68
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   2   0   5 33670.9 2516.23
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   2   0   5 38270.6 2461.24
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   2   1   1 88682.5 2863.25
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   2   1   1 90910.7 3048.59
   2   1   1 85442.1 3455.59
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   2   1   1 89572.3 3261.21
   2   1   1 93015.6 3578.32
   2   1   1 94741.8 3343.66
   2   1   1 86819.2 3039.88
   2   1   2 40924.5 2023.06
   2   1   2 41534.5 2017.07
   2   1   2 43024.7 2016.55
   2   1   2 42308.2 2051.01
   2   1   2 38429.0 1971.13
   2   1   2 39011.2 2122.54
   2   1   2 42607.8 2180.85
   2   1   2 41916.2 2130.85
   2   1   2 41164.8 1993.34
   2   1   2 37516.1 1972.19
   2   1   2 41618.6 2117.27
   2   1   2 43220.3 1712.96
   2   1   2 40504.4 1978.75
   2   1   2 41610.6 1987.41
   2   1   2 43981.8 2029.82
   2   1   2 41837.4 2003.44
   2   1   2 44087.6 2036.04
   2   1   2 38992.7 1780.00
   2   1   2 39668.9 1953.89
   2   1   2 45993.9 2069.50
   2   1   2 39549.1 1785.98
   2   1   2 41033.3 2014.03
   2   1   2 42553.3 1924.04
   2   1   2 44408.1 2045.71
   2   1   2 42018.8 2217.40
   2   1   2 44326.9 1957.78
   2   1   2 41924.8 2176.11
   2   1   2 41890.0 2020.84
   2   1   2 43149.1 2020.62
   2   1   2 39312.6 1975.76
   2   1   2 38197.0 1847.33
   2   1   2 39581.5 2155.39
   2   1   2 41489.1 2006.62
   2   1   2 40306.4 1766.42
   2   1   2 38140.8 2060.05
   2   1   2 40173.4 1991.70
   2   1   2 43252.5 2003.39
   2   1   2 45397.0 1954.30
   2   1   2 44220.3 2054.12
   2   1   2 41688.7 2023.99
   2   1   2 40838.8 2092.83
   2   1   2 44233.4 2158.73
   2   1   2 43433.3 2210.28
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   2   1   3 321798. 10432.8
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   2   1   3 331795. 10725.8
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   2   1   3 321348. 10397.3
   2   1   3 352644. 10365.1
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   2   1   3 366763. 10795.2
   2   1   3 356988. 10852.0
   2   1   3 349365. 10852.3
   2   1   3 346289. 10544.6
   2   1   4 11952.5 1255.75
   2   1   4 10554.6 1200.67
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   2   1   4 12872.2 1392.65
   2   1   4 10734.4 1303.20
   2   1   4 12306.3 1041.50
   2   1   4 10026.3 1174.84
   2   1   4 10842.9 1240.81
   2   1   4 12027.5 1482.74
   2   1   4 13025.0 1334.02
   2   1   4 10253.9 1191.50
   2   1   4 11708.5 1263.86
   2   1   4 11272.1 675.304
   2   1   4 13672.7 1199.09
   2   1   4 13125.5 1055.66
   2   1   4 12944.2 1275.01
   2   1   4 10741.3 1135.85
   2   1   4 10609.7 1178.19
   2   1   4 11634.4 994.843
   2   1   4 12805.3 1315.88
   2   1   4 12600.4 1361.28
   2   1   4 10422.0 1214.80
   2   1   4 12189.8 1397.09
   2   1   4 13695.8 1444.73
   2   1   5 182612. 7216.00
   2   1   5 182983. 7235.91
   2   1   5 182219. 7125.17
   2   1   5 189276. 7456.16
   2   1   5 172639. 6923.60
   2   1   5 182621. 7022.32
   2   1   5 166819. 6851.29
   2   1   5 174027. 6931.81
   2   1   5 165517. 6829.69
   2   1   5 175463. 6791.32
   2   1   5 192518. 6249.31
   2   1   5 164693. 6635.57
   2   1   5 168298. 6732.93
   2   1   5 184967. 6927.96
   2   1   5 174981. 6890.86
   2   1   5 187235. 5931.35
   2   1   5 172377. 6812.70
   2   1   5 174510. 7069.67
   2   1   5 172493. 7129.77
   2   1   5 170719. 7105.84
   2   1   5 181831. 6940.48
   2   1   6 2806.55 849.046
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   2   1   6 2406.52 782.388
   2   1   6 2397.70 850.026
   2   1   6 2418.94 742.271
   2   1   6 2508.01 811.690
   2   1   6 2442.90 857.788
   2   1   6 2136.22 748.181
   2   1   6 2112.19 747.325
   2   1   6 2012.46 784.581
   2   1   6 2344.26 726.314
   2   1   6 2130.28 649.362
   2   1   6 2498.95 745.746
   2   1   6 1958.04 736.514
   2   1   6 2839.10 891.116
   2   1   6 2925.10 856.758
   2   1   6 1321.19 734.338
   2   1   6 2707.08 906.802
   2   1   7 109142. 5734.38
   2   1   7 118130. 5910.13
   2   1   7 118034. 5817.19
   2   1   7 117414. 5989.05
   2   1   7 104497. 5511.09
   2   1   7 114221. 5625.27
   2   1   7 105397. 5527.58
   2   1   7 106437. 5386.76
   2   1   7 108973. 5574.54
   2   1   7 113532. 5667.44
   2   1   7 108827. 5380.55
   2   1   7 110911. 5382.52
   2   1   7 100453. 5261.56
   2   1   7 102408. 4603.64
   2   1   7 106597. 5413.74
   2   1   7 108775. 5737.82
   2   1   7 110032. 5801.36
   2   1   7 111952. 5775.23
   2   1   7 109873. 5530.86
   2   1   7 104680. 5527.07
   2   1   8 12933.6 1875.35
   2   1   8 10758.4 1624.35
   2   1   8 12054.2 1848.33
   2   1   8 12924.6 1921.90
   2   1   8 10052.5 1733.53
   2   1   8 10918.9 1698.50
   2   1   8 11927.8 1794.60
   2   1   8 10932.9 1804.15
   2   1   8 14821.7 1964.90
   2   1   8 9038.94 1589.45
   2   1   8 11312.6 1790.81
   2   1   8 11895.1 1707.74
   2   1   8 13213.3 1777.90
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   2   1   8 8846.96 1531.01
   2   1   8 11719.2 1790.68
   2   1   8 10984.1 1660.99
   2   1   8 10883.5 1756.79
   2   1   8 10315.6 1681.97
   2   1   9 159718. 8050.88
   2   1   9 168856. 8147.38
   2   1   9 174936. 8160.97
   2   1   9 169877. 8088.45
   2   1   9 176863. 8094.16
   2   1   9 163811. 8138.19
   2   1   9 169229. 8074.83
   2   1   9 164149. 7976.56
   2   1   9 167165. 8034.17
   2   1   9 164305. 7686.13
   2   1   9 153652. 7577.29
   2   1   9 164708. 7771.28
   2   1   9 156738. 7667.23
   2   1   9 159644. 8037.55
   2   1   9 158835. 8056.43
   2   1   9 176617. 8301.83
   2   1   9 165024. 7850.91
   2   1   9 158113. 7864.21
   2   1  10 719.481 939.885
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   2   1  10 1031.26 891.031
   2   1  10 1277.53 745.943
   2   1  10 2121.74 1068.79
   2   1  10 1999.01 970.087
   2   1  10 1106.44 694.859
   2   1  10 2417.61 1132.95
   2   1  10 651.907 697.742
   2   1  10 2630.75 1066.91
   2   1  10 1897.51 877.416
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   2   1  10 1670.27 828.951
   2   1  10 2161.62 926.130
   2   1  10 1483.67 975.257
   2   1  10 1442.71 751.725
   2   1  10 1391.09 841.465
   2   1  10 1083.50 785.505
   2   1  11 36520.0 3639.87
   2   1  11 31833.1 3319.03
   2   1  11 35634.8 3652.59
   2   1  11 30297.1 3423.91
   2   1  11 32514.8 3497.89
   2   1  11 34032.8 3477.88
   2   1  11 25184.0 3100.18
   2   1  11 33519.6 3531.39
   2   1  11 29195.9 3329.71
   2   1  11 32154.2 3484.53
   2   1  11 32930.4 3500.38
   2   1  11 37191.2 3662.46
   2   1  11 27356.3 3062.96
   2   1  11 34558.3 3413.83
   2   1  11 33687.2 3441.65
   2   1  11 26973.2 3254.41
   2   1  11 30762.0 3302.87
   2   1  11 30677.0 3453.01
   2   1  11 30668.8 3450.99
   2   1  12 592.365 809.911
   2   1  12 93.2333 722.959
   2   1  12-894.049 945.865
   2   1  12 252.559 766.064
   2   1  12 1407.79 1103.09
   2   1  12 1785.43 1001.97
   2   1  12 925.859 762.604
   2   1  12 809.343 798.643
   2   1  12 747.708 863.872
   2   1  12-1254.46 1225.87
   2   1  12 3302.28 1445.39
   2   1  12 1342.09 967.263
   2   1  12 331.829 708.376
   2   1  12 1171.96 889.787
   2   1  12 169.185 721.073
   2   1  12 1135.06 777.492
   2   1  12-681.929 771.119
   2   1  12 4247.97 1522.71
   2   1  12 1652.01 1090.40
   2   1  13 76049.6 5970.21
   2   1  13 76613.2 5831.21
   2   1  13 74135.0 5976.09
   2   1  13 82869.5 6249.09
   2   1  13 73978.2 5927.67
   2   1  13 75884.2 6004.87
   2   1  13 84200.9 6150.07
   2   1  13 79893.7 6061.76
   2   1  13 74202.0 5948.43
   2   1  13 82330.7 6218.51
   2   1  13 76052.3 5989.79
   2   1  13 74824.8 6007.19
   2   1  13 75360.9 5744.90
   2   1  13 80163.5 5854.60
   2   1  13 77323.5 5789.68
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   3   2 -13 795.081 944.799
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   3   5   5 77474.6 4994.34
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   3   5   6 2700.36 954.081
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   3   5   6 3075.08 1063.03
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   3   5   6-82.4883 659.650
   3   5   6 1093.66 641.273
   3   5   6 756.843 745.186
   3   5   6 2011.67 830.986
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   3   5   7 46000.8 4114.58
   3   5   7 49642.7 4248.87
   3   5   7 38626.7 3736.86
   3   5   7 49653.1 4045.67
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   3   5   7 49152.5 4005.10
   3   5   7 40338.2 3652.55
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   3   5   7 45807.8 3775.61
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   3   5   7 48078.7 3690.28
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   3   6   2 44113.6 3353.82
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   3   6   3 766.307 535.008
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   3   6   3 843.997 586.204
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   3   6   3 941.565 574.747
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   3   6   3 786.648 800.837
   3   6   3-532.282 642.227
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   3   6   4 62040.0 4337.56
   3   6   4 58706.4 4053.54
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   3   6   4 52523.8 3848.11
   3   6   4 55250.2 3936.85
   3   6   4 63364.6 4158.95
   3   6   4 62276.4 4147.41
   3   6   4 61873.1 4359.18
   3   6   4 59158.6 4381.47
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   3   6   4 56161.6 3925.38
   3   6   4 61744.8 3929.29
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   3   6   6 55523.0 4587.05
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   3   6   8 10835.6 1991.27
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   3   6   8 7714.53 1872.84
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   3   6   9 182.852 800.851
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   3   7   0 4906.83 1158.00
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   3   9  -2 15037.9 1973.26
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   3   9   1 81589.8 5686.83
   3   9   1 78420.9 5655.70
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   3   9   1 69381.3 4937.47
   3   9   1 76324.6 5141.70
   3   9   1 83071.2 5272.47
   3   9   1 79374.9 5540.82
   3   9   1 85908.5 5451.57
   3   9   1 79041.5 5612.60
   3   9   1 77295.3 5537.63
   3   9   2-1482.68 1081.30
   3   9   2 436.632 875.966
   3   9   2 1794.60 1075.32
   3   9   2 525.030 663.664
   3   9   2 464.580 804.132
   3   9   2-165.915 678.036
   3   9   2 983.562 995.794
   3   9   2-1477.30 956.521
   3   9   2-472.579 595.025
   3   9   2 194.900 709.905
   3   9   2 595.048 704.385
   3   9   2-1609.12 1113.42
   3   9   2-465.562 641.315
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   3   9   2-366.339 591.302
   3   9   2-170.455 637.224
   3   9   2 848.299 643.549
   3   9   2-449.218 803.171
   3   9   2-853.730 1016.85
   3   9   2-359.744 623.826
   3   9   2-1268.36 1152.51
   3   9   3 50122.4 4415.13
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   3   9   3 58529.3 4969.46
   3   9   3 62522.5 5058.60
   3   9   3 61119.3 4794.67
   3   9   3 62016.1 4813.81
   3   9   3 55925.2 4468.02
   3   9   3 54574.3 4563.39
   3   9   3 59850.7 4730.29
   3   9   3 69689.1 5389.80
   3   9   3 53737.6 4823.00
   3   9   3 49222.3 4259.57
   3   9   3 60524.3 4987.93
   3   9   3 56829.1 4536.44
   3   9   3 58606.7 4638.44
   3   9   3 58593.7 4635.61
   3   9   3 53091.9 4667.11
   3   9   3 55756.0 4604.14
   3   9   3 53053.2 4797.43
   3   9   3 49433.3 4642.65
   3   9   3 53093.2 4777.39
   3   9   4 3337.34 1270.11
   3   9   4 5044.01 1451.71
   3   9   4 2573.52 1255.83
   3   9   4 2902.63 1175.26
   3   9   4 2342.83 1073.19
   3   9   4 3609.53 1318.69
   3   9   4 6478.31 1621.24
   3   9   4 3555.05 1360.87
   3   9   4 3325.43 1228.22
   3   9   4 2674.62 1160.68
   3   9   5 24028.9 3097.41
   3   9   5 22644.4 3031.21
   3   9   5 27409.0 3259.79
   3   9   5 17246.9 2659.58
   3   9   5 20532.7 3014.23
   3   9   5 26695.5 3253.78
   3   9   5 23844.6 3107.12
   3  10 -13-229.024 619.804
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   3  10 -12 36808.0 3951.88
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   3  10 -12 38605.6 4057.20
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   3  10 -12 35069.0 3829.07
   3  10 -12 31547.3 3593.80
   3  10 -12 39729.9 4045.37
   3  10 -12 40618.5 3981.83
   3  10 -12 42121.6 4098.01
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   4   1   0 24747.9 1188.12
   4   1   0 25466.7 1058.57
   4   1   0 28189.5 1357.86
   4   1   0 24365.3 917.242
   4   1   0 24008.1 1422.64
   4   1   0 26937.6 1382.00
   4   1   0 23885.1 1370.77
   4   1   0 26204.1 1114.94
   4   1   0 20389.6 948.650
   4   1   0 19787.8 936.818
   4   1   0 24778.1 1371.52
   4   1   0 20332.7 947.554
   4   1   0 22444.8 920.993
   4   1   0 23378.9 1175.39
   4   1   0 22194.3 975.711
   4   1   0 28543.1 1287.51
   4   1   0 20229.3 951.696
   4   1   0 26638.8 1370.05
   4   1   0 23115.1 910.564
   4   1   0 28014.5 1469.92
   4   1   0 24413.9 1432.62
   4   1   0 20995.7 964.247
   4   1   0 25082.4 926.738
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   4   1   1 165359. 4923.60
   4   1   1 145028. 5018.35
   4   1   1 167889. 5145.99
   4   1   1 168897. 4935.48
   4   1   1 167875. 5385.28
   4   1   1 145704. 5019.22
   4   1   1 165851. 5476.61
   4   1   1 142561. 4997.03
   4   1   1 161004. 5501.69
   4   1   1 165487. 5460.29
   4   1   1 164564. 5480.04
   4   1   1 167800. 4910.90
   4   1   1 156284. 5202.78
   4   1   1 161530. 4891.38
   4   1   1 166834. 4910.55
   4   1   1 166019. 4913.47
   4   1   1 173045. 4948.31
   4   1   1 170345. 4937.82
   4   1   1 164457. 5182.93
   4   1   1 173422. 5219.86
   4   1   1 178231. 5835.29
   4   1   1 159649. 4863.32
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   4   1   1 163203. 5475.56
   4   1   1 159089. 5620.83
   4   1   1 141672. 4983.64
   4   1   1 147874. 4989.57
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   4   1   1 158406. 4677.42
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   4   1   1 147817. 4999.49
   4   1   1 163465. 5053.15
   4   1   1 167573. 5411.51
   4   1   1 155336. 5039.46
   4   1   1 160704. 4691.20
   4   1   1 170660. 5266.17
   4   1   1 154217. 5037.80
   4   1   1 169197. 5513.15
   4   1   1 174971. 5727.76
   4   1   1 163908. 5705.21
   4   1   1 151505. 5034.04
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   4   1   2 8646.05 1009.41
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   4   1   2 8405.99 916.562
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   4   1   2 6582.73 516.415
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   4   1   2 7930.15 760.973
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   4   1   3 224479. 7945.14
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   4   1   3 216188. 7902.73
   4   1   3 231268. 7450.91
   4   1   3 208949. 7628.99
   4   1   3 231291. 7461.70
   4   1   3 242399. 7193.89
   4   1   3 234287. 7465.36
   4   1   3 221709. 7408.99
   4   1   3 221256. 7404.05
   4   1   3 201231. 6732.23
   4   1   3 206436. 7093.62
   4   1   3 243408. 7485.70
   4   1   3 233603. 6883.52
   4   1   3 215543. 7456.62
   4   1   3 209504. 7213.22
   4   1   3 210454. 7431.36
   4   1   3 217903. 7483.05
   4   1   3 222076. 7270.10
   4   1   3 228799. 7606.78
   4   1   3 232355. 7582.09
   4   1   3 238000. 7982.19
   4   1   3 212998. 7990.15
   4   1   3 218395. 8088.81
   4   1   3 226642. 7562.97
   4   1   3 222050. 7989.20
   4   1   4 29800.9 2325.32
   4   1   4 25089.8 2220.51
   4   1   4 30750.3 2320.41
   4   1   4 29461.4 2665.61
   4   1   4 26790.7 1983.31
   4   1   4 26713.6 2106.97
   4   1   4 27171.5 1987.89
   4   1   4 27837.2 2005.21
   4   1   4 26871.4 1984.43
   4   1   4 26338.9 1758.15
   4   1   4 26858.9 1982.11
   4   1   4 30658.5 1899.50
   4   1   4 28188.1 1735.60
   4   1   4 28691.5 2036.58
   4   1   4 26174.6 1897.86
   4   1   4 25464.0 1949.75
   4   1   4 30278.4 2111.95
   4   1   4 26977.8 2046.60
   4   1   4 29932.6 2099.61
   4   1   4 26700.6 2195.26
   4   1   4 29404.1 2360.70
   4   1   4 24856.8 2168.49
   4   1   4 31744.1 2151.70
   4   1   4 25468.5 2166.40
   4   1   5 177630. 7568.00
   4   1   5 187841. 7717.03
   4   1   5 179902. 7590.79
   4   1   5 172556. 8043.43
   4   1   5 188143. 7243.85
   4   1   5 186202. 7454.56
   4   1   5 193451. 7298.33
   4   1   5 197277. 7298.58
   4   1   5 185284. 7196.48
   4   1   5 184027. 7188.58
   4   1   5 180967. 6149.26
   4   1   5 200615. 6584.98
   4   1   5 169743. 6852.43
   4   1   5 175345. 7018.58
   4   1   5 180224. 7095.72
   4   1   5 172448. 7029.73
   4   1   5 187097. 7547.91
   4   1   5 172514. 7524.03
   4   1   5 177894. 7623.33
   4   1   5 181317. 7187.97
   4   1   5 180923. 7577.19
   4   1   6-853.978 790.530
   4   1   6 714.667 571.256
   4   1   6 44.8752 388.600
   4   1   6 1554.70 793.545
   4   1   6-159.745 675.871
   4   1   6 270.384 609.953
   4   1   6-411.066 552.021
   4   1   6 290.861 528.680
   4   1   6-657.381 790.944
   4   1   6 107.132 593.615
   4   1   6 508.407 593.986
   4   1   6 420.688 615.929
   4   1   6-12.3247 440.686
   4   1   6 677.835 500.238
   4   1   6 151.662 489.104
   4   1   6 595.556 472.807
   4   1   6-426.512 721.790
   4   1   6-111.800 449.267
   4   1   6-886.329 848.869
   4   1   6 361.594 579.642
   4   1   7 86462.5 5283.06
   4   1   7 96223.5 5545.28
   4   1   7 98415.3 5522.22
   4   1   7 96072.2 5874.26
   4   1   7 97600.4 5243.49
   4   1   7 95999.1 5294.90
   4   1   7 91839.4 5121.86
   4   1   7 95476.0 5166.71
   4   1   7 86769.2 5006.84
   4   1   7 95672.0 5189.00
   4   1   7 89884.9 4150.23
   4   1   7 91837.2 4956.59
   4   1   7 90029.9 4927.75
   4   1   7 103077. 5194.81
   4   1   7 88386.3 4936.05
   4   1   7 84723.2 5180.20
   4   1   7 85196.4 5298.14
   4   1   7 93922.9 5502.09
   4   1   7 101147. 5219.89
   4   1   7 88057.3 5263.43
   4   1   8 5916.68 1401.90
   4   1   8 13379.6 1862.20
   4   1   8 11868.6 1334.82
   4   1   8 10759.2 1893.67
   4   1   8 9647.25 1738.99
   4   1   8 12077.2 1926.60
   4   1   8 10010.4 1668.79
   4   1   8 9640.59 1643.93
   4   1   8 11077.4 2015.33
   4   1   8 12707.6 1854.93
   4   1   8 11678.2 1794.45
   4   1   8 12557.8 1842.36
   4   1   8 11564.2 1799.95
   4   1   8 12119.4 1757.36
   4   1   8 10831.8 1655.01
   4   1   8 11592.2 1735.00
   4   1   8 10357.9 1776.63
   4   1   8 12129.2 1758.46
   4   1   8 15214.5 2157.96
   4   1   8 13180.0 2025.52
   4   1   9 75656.5 5174.79
   4   1   9 73160.5 5185.22
   4   1   9 69606.4 5147.15
   4   1   9 77338.5 5278.55
   4   1   9 65614.7 4746.20
   4   1   9 67597.7 4814.88
   4   1   9 76621.5 5553.38
   4   1   9 67885.0 4817.30
   4   1   9 67587.7 4768.43
   4   1   9 62321.2 4652.67
   4   1   9 68597.1 4832.24
   4   1   9 80277.7 4963.16
   4   1   9 68645.1 4624.46
   4   1   9 72920.8 4752.77
   4   1   9 74100.3 4820.88
   4   1   9 61355.3 4704.85
   4   1   9 74532.8 5273.25
   4   1   9 73301.9 5228.93
   4   1   9 66230.7 4629.49
   4   1  10 1197.93 794.000
   4   1  10-913.776 891.946
   4   1  10 497.241 766.319
   4   1  10-1099.51 1034.64
   4   1  10 1202.55 1035.99
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   4   1  10-804.512 719.905
   4   1  11 39797.3 4084.07
   4   1  11 40839.9 3873.75
   4   1  11 47246.6 4465.53
   4   1  11 40623.3 4213.57
   4   1  11 43085.1 4259.33
   4   1  11 40903.1 4030.26
   4   1  11 42020.5 4085.16
   4   1  11 51761.0 4822.69
   4   1  11 40239.2 3972.72
   4   1  11 43611.5 4109.98
   4   1  11 39046.9 3953.38
   4   1  11 45582.6 4190.16
   4   1  11 46409.6 4068.27
   4   1  11 36877.7 3650.19
   4   1  11 40870.2 3829.77
   4   1  11 46354.5 4081.83
   4   1  11 39985.0 4002.78
   4   1  11 33860.4 3809.71
   4   1  11 42595.6 4296.96
   4   1  11 44782.5 4036.42
   4   1  12 2027.36 1087.48
   4   1  12 651.804 776.329
   4   1  12 3666.25 1368.51
   4   1  12 3114.98 1213.48
   4   1  12 2595.42 1492.00
   4   1  12 1272.60 897.712
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   4   1  12 1879.92 1068.70
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   4   1  12 529.934 780.275
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   4   1  12 1567.58 1077.64
   4   1  12 437.657 853.951
   4   1  13 25823.0 3304.70
   4   1  13 22219.7 3150.64
   4   1  13 29419.8 3641.39
   4   1  13 25968.8 3506.24
   4   1  13 23414.6 3259.55
   4   1  13 27212.3 3533.57
   4   1  13 23526.8 3316.13
   4   1  13 25429.2 3274.11
   4   1  13 21866.9 3051.96
   4   1  13 24818.9 3225.13
   4   1  13 21122.5 3027.78
   4   2 -16 81603.7 6280.07
   4   2 -16 78074.3 6296.51
   4   2 -16 82545.7 6467.10
   4   2 -16 84257.9 6602.54
   4   2 -16 85831.4 6628.90
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   4   2 -16 95069.7 6920.32
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   4   2 -16 91124.9 6613.55
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   4   2 -14 29544.9 3320.77
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   4   2 -10 66711.4 4391.56
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   4   2 -10 70008.4 4719.26
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   4   2 -10 67020.0 4359.53
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   4   2 -10 73560.4 4013.09
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   4   2  -9 2235.03 749.341
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   4   2  -9 2597.09 827.812
   4   2  -9 2247.75 829.964
   4   2  -9 1681.71 711.233
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   4   2  -9 4405.75 1099.72
   4   2  -9 2870.45 957.436
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   4   2  -9 2882.99 969.632
   4   2  -9 1973.13 806.836
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   4   2  -9 2027.89 711.722
   4   2  -9 2086.55 663.178
   4   2  -9 2456.47 805.019
   4   2  -9 1768.46 836.727
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   4   2  -9 1956.79 797.807
   4   2  -9 2348.96 676.163
   4   2  -9 2367.17 731.780
   4   2  -9 3089.52 891.227
   4   2  -9 2306.67 849.210
   4   2  -9 2482.67 806.218
   4   2  -8 114983. 5377.82
   4   2  -8 121579. 5489.04
   4   2  -8 115073. 5359.91
   4   2  -8 109264. 5431.87
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   4   2  -8 108614. 5250.84
   4   2  -8 115782. 5411.76
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   4   2  -8 105848. 5561.05
   4   2  -8 108538. 4809.26
   4   2  -8 121765. 5840.53
   4   2  -8 117614. 5850.21
   4   2  -8 110897. 4935.13
   4   2  -8 104911. 5176.09
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   4   6   0 70607.5 3847.83
   4   6   0 75970.5 3946.52
   4   6   0 74683.5 4298.94
   4   6   0 67922.2 4433.55
   4   6   0 65362.7 4287.93
   4   6   0 63202.7 3642.36
   4   6   0 69226.7 3968.91
   4   6   0 67678.3 3749.38
   4   6   0 67477.9 3753.40
   4   6   0 75408.4 3515.83
   4   6   0 73674.6 3902.49
   4   6   0 73394.9 3808.64
   4   6   0 67236.3 4061.10
   4   6   0 72565.6 3908.63
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   4   6   0 76932.1 4389.95
   4   6   1 4587.47 1258.12
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   4   6   1 3862.65 884.858
   4   6   1 2396.63 730.838
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   4   6   1 3695.99 845.229
   4   6   1 2267.12 630.434
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   4   6   1 2707.33 946.713
   4   6   1 3139.85 828.683
   4   6   1 2016.83 820.346
   4   6   2 75129.3 4621.13
   4   6   2 71738.4 4524.76
   4   6   2 75481.5 4517.73
   4   6   2 70358.7 4128.50
   4   6   2 73189.5 4188.07
   4   6   2 72570.1 4175.24
   4   6   2 74147.6 4201.71
   4   6   2 76968.9 4638.68
   4   6   2 70996.0 4818.66
   4   6   2 71890.6 4602.44
   4   6   2 64618.0 4085.92
   4   6   2 68461.6 4048.37
   4   6   2 69299.2 4091.56
   4   6   2 69972.5 4107.64
   4   6   2 83949.0 4104.33
   4   6   2 72997.5 4200.75
   4   6   2 72562.8 4460.77
   4   6   2 76121.6 4316.75
   4   6   2 78042.9 4714.72
   4   6   2 65082.1 4419.64
   4   6   3 3338.98 1030.07
   4   6   3 3830.15 1155.20
   4   6   3 1408.98 738.253
   4   6   3 4628.93 1125.14
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   4   6   3 3068.41 925.840
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   4   6   3 3283.71 928.545
   4   6   3 3354.82 1029.64
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   4   6   3 1862.40 735.432
   4   6   3 3272.91 887.069
   4   6   3 3748.28 1002.48
   4   6   3 5603.64 1024.45
   4   6   3 2042.97 864.373
   4   6   3 3617.17 1081.31
   4   6   3 2399.03 1019.13
   4   6   3 3368.99 980.847
   4   6   3 4223.49 1242.93
   4   6   3 3268.58 1076.21
   4   6   4 67356.2 4738.42
   4   6   4 71399.4 4890.91
   4   6   4 70286.4 4777.80
   4   6   4 76551.2 4618.69
   4   6   4 61227.1 4222.12
   4   6   4 60190.1 4204.54
   4   6   4 66509.3 4349.73
   4   6   4 69674.0 4468.63
   4   6   4 69933.6 4766.21
   4   6   4 63233.2 4853.40
   4   6   4 64947.2 4462.70
   4   6   4 63313.1 4239.30
   4   6   4 62504.3 4234.76
   4   6   4 73569.0 4304.56
   4   6   4 66369.8 4424.29
   4   6   4 68514.5 4643.81
   4   6   4 67129.2 4457.26
   4   6   4 64366.3 4679.02
   4   6   4 70034.1 4912.11
   4   6   4 68158.9 4851.80
   4   6   5 96.5972 848.193
   4   6   5 2962.51 1194.02
   4   6   5 1313.21 817.174
   4   6   5 959.429 871.015
   4   6   5 2206.52 943.895
   4   6   5 477.323 568.329
   4   6   5 2232.23 890.059
   4   6   5 1731.18 921.473
   4   6   5 1115.00 607.301
   4   6   5 1506.98 882.462
   4   6   5 2951.18 1007.61
   4   6   5-307.620 927.515
   4   6   5 1071.98 653.176
   4   6   5 1140.03 783.608
   4   6   5 1725.93 751.037
   4   6   5 924.527 799.406
   4   6   5 773.253 746.334
   4   6   5 1260.69 753.626
   4   6   5 2340.75 1153.16
   4   6   5 1266.78 837.932
   4   6   6 82626.2 5798.37
   4   6   6 86095.5 5963.60
   4   6   6 88162.0 5967.52
   4   6   6 86182.9 5515.48
   4   6   6 85514.2 5733.84
   4   6   6 76617.9 5279.52
   4   6   6 87837.4 5568.94
   4   6   6 89603.8 5609.55
   4   6   6 79988.0 5348.72
   4   6   6 85384.4 6104.70
   4   6   6 81288.8 5327.35
   4   6   6 85863.1 5489.29
   4   6   6 81018.3 5308.28
   4   6   6 84225.3 5422.04
   4   6   6 70912.8 5252.80
   4   6   6 79962.6 5369.16
   4   6   6 89238.6 5981.89
   4   6   6 76106.1 5707.62
   4   6   6 72233.7 5561.29
   4   6   6 73426.7 5203.17
   4   6   7 2012.74 938.808
   4   6   7 2117.10 1067.81
   4   6   7 1774.49 1042.75
   4   6   7 783.773 905.895
   4   6   7 4111.22 1411.13
   4   6   7 1355.17 993.779
   4   6   7 493.555 627.073
   4   6   7 3297.30 1273.71
   4   6   7 5651.69 1492.49
   4   6   7 411.139 686.725
   4   6   7 2369.17 1047.91
   4   6   7-62.4179 823.874
   4   6   7 1933.36 840.261
   4   6   7 2470.16 979.545
   4   6   7 1193.39 676.496
   4   6   7 1032.01 791.155
   4   6   7 622.531 725.216
   4   6   7 1659.66 980.646
   4   6   7 2569.65 1263.97
   4   6   7 3524.59 1403.74
   4   6   8 24324.1 3138.50
   4   6   8 30874.5 3336.53
   4   6   8 33036.4 3807.36
   4   6   8 31313.7 3407.74
   4   6   8 34025.3 3574.69
   4   6   8 31719.0 3489.21
   4   6   8 25912.8 3327.83
   4   6   8 27678.4 3284.82
   4   7 -15 37403.7 4071.10
   4   7 -15 42135.9 4333.49
   4   7 -15 37853.4 4102.40
   4   7 -15 39437.8 4180.12
   4   7 -15 38916.6 4159.48
   4   7 -15 35664.5 4124.09
   4   7 -15 35660.3 3917.80
   4   7 -15 42924.2 4352.33
   4   7 -15 38188.6 4038.00
   4   7 -15 43144.5 4371.94
   4   7 -15 38427.1 4057.27
   4   7 -15 36451.4 3777.48
   4   7 -14 2332.07 1004.91
   4   7 -14 1597.78 1005.21
   4   7 -14 5622.83 1544.91
   4   7 -14 4142.30 1399.58
   4   7 -14 2603.16 1074.05
   4   7 -14 2598.24 1165.21
   4   7 -14 5344.21 1739.14
   4   7 -14 1280.97 888.731
   4   7 -14 1536.24 885.134
   4   7 -14 3284.58 1354.16
   4   7 -14 4548.51 1464.63
   4   7 -14 3196.28 1300.86
   4   7 -14 2675.34 1284.73
   4   7 -14 840.496 673.191
   4   7 -14 2005.51 1216.72
   4   7 -14 3532.69 1296.22
   4   7 -14-179.332 1112.93
   4   7 -14 3579.78 1191.09
   4   7 -14 1751.90 1139.50
   4   7 -14 4415.95 1535.37
   4   7 -13 62209.9 4861.12
   4   7 -13 62256.7 4845.19
   4   7 -13 51170.0 4420.34
   4   7 -13 46338.0 4137.28
   4   7 -13 53609.2 4475.72
   4   7 -13 47563.7 4231.06
   4   7 -13 51406.8 4427.31
   4   7 -13 63197.8 5128.45
   4   7 -13 48816.6 4613.43
   4   7 -13 54955.5 4597.99
   4   7 -13 61620.5 5172.94
   4   7 -13 52003.3 4442.46
   4   7 -13 59388.6 5043.16
   4   7 -13 58904.8 4553.03
   4   7 -13 51007.0 4321.73
   4   7 -13 50664.8 4610.29
   4   7 -13 47085.6 4452.85
   4   7 -13 50733.8 4273.75
   4   7 -13 59616.9 4754.03
   4   7 -13 50999.7 4539.06
   4   7 -13 59076.0 4896.02
   4   7 -12 129.729 780.866
   4   7 -12 375.281 561.728
   4   7 -12-377.650 620.626
   4   7 -12-517.269 745.909
   4   7 -12 493.989 590.664
   4   7 -12 219.211 556.496
   4   7 -12-1013.30 846.706
   4   7 -12-1075.55 861.827
   4   7 -12 138.509 719.232
   4   7 -12-1170.16 1010.80
   4   7 -12 180.049 769.539
   4   7 -12 135.294 696.792
   4   7 -12-702.805 784.426
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   5  -7   6 16280.0 1940.30
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   5  -7   6 16451.6 1976.94
   5  -7   6 14772.1 1864.38
   5  -7   6 14826.9 1816.41
   5  -7   6 15673.0 1980.60
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   5   0   9 12851.6 1910.28
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   5   0   9 11035.8 1993.02
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   6  -9   5 55400.7 4162.88
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   6  -9   5 44382.2 3793.48
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   6  -9   5 53030.4 3967.70
   6  -9   5 53329.4 4189.75
   6  -9   5 62358.8 4414.73
   6  -9   5 51583.3 3983.30
   6  -9   5 54045.3 4046.33
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   6  -9   5 51670.1 4105.84
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   6  -9   6 2271.47 840.064
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   6  -8   3 822.931 507.707
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   6  -8   4 147310. 6905.68
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   6  -8   4 156025. 7092.56
   6  -8   4 149118. 7394.89
   6  -8   4 146405. 7169.52
   6  -8   5 15891.7 2230.23
   6  -8   5 16309.5 2101.11
   6  -8   5 15467.6 1959.74
   6  -8   5 14205.9 1945.77
   6  -8   5 18086.2 2249.66
   6  -8   5 20239.2 2251.11
   6  -8   5 16184.5 1979.22
   6  -8   5 22705.0 2457.66
   6  -8   5 16383.5 2161.79
   6  -8   5 17739.4 2203.29
   6  -8   5 20488.7 2352.66
   6  -8   5 13853.1 1854.04
   6  -8   5 21639.0 2341.84
   6  -8   5 14553.8 1955.42
   6  -8   5 20917.1 2312.56
   6  -8   5 16881.4 2003.88
   6  -8   5 18371.8 2165.39
   6  -8   5 18585.3 2175.65
   6  -8   5 13185.8 1922.93
   6  -8   5 18863.1 2152.84
   6  -8   6 48368.5 3654.27
   6  -8   6 49076.7 3857.91
   6  -8   6 51760.7 3994.81
   6  -8   6 42893.0 3643.94
   6  -8   6 45995.1 3604.41
   6  -8   6 52621.2 4105.41
   6  -8   6 57162.4 4202.15
   6  -8   6 54664.4 4065.98
   6  -8   6 53099.6 3925.55
   6  -8   6 49521.5 3965.86
   6  -8   6 56300.1 3984.17
   6  -8   6 49877.0 3718.24
   6  -8   6 51285.7 3799.82
   6  -8   6 54380.1 3902.56
   6  -8   6 52095.0 3801.48
   6  -8   6 42575.5 3492.41
   6  -8   6 54663.0 3881.09
   6  -8   6 51334.1 4035.01
   6  -8   6 48223.6 3654.33
   6  -8   6 48723.3 3785.15
   6  -8   7 2355.10 1071.33
   6  -8   7 1683.15 786.025
   6  -8   7 1031.49 892.691
   6  -8   7 839.778 649.034
   6  -8   7 848.422 758.966
   6  -8   7 1332.42 1003.16
   6  -8   7 1416.28 939.115
   6  -8   7 483.225 659.456
   6  -8   7 1294.25 825.159
   6  -8   7 293.959 620.994
   6  -8   7 811.148 681.971
   6  -8   7 1899.67 919.358
   6  -8   7 1271.04 803.515
   6  -8   7 1370.52 706.331
   6  -8   7-75.9167 750.312
   6  -8   7 1215.89 792.023
   6  -8   7 2122.07 863.739
   6  -8   7 1368.90 736.864
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   6   4   1 13936.7 1381.85
   6   4   1 15130.2 1600.70
   6   4   1 11466.5 1493.67
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   6   4   1 10690.1 1551.49
   6   4   1 11229.7 1540.01
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   6   4   2 79313.4 4175.79
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   6   4   2 65956.5 3871.27
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   6   4   3 6432.06 1279.74
   6   4   3 2301.38 857.050
   6   4   3 5067.87 1217.64
   6   4   4 57561.0 3927.43
   6   4   4 55559.8 3930.75
   6   4   4 60791.4 4085.29
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   6   4   4 57836.5 3810.17
   6   4   4 52894.6 4369.69
   6   4   4 52371.4 3736.32
   6   4   4 47249.5 3533.81
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   6   4   4 52490.6 4042.85
   6   4   4 46750.5 3873.69
   6   4   4 48423.7 3828.52
   6   4   5 1312.89 868.576
   6   4   5 935.874 617.878
   6   4   5 980.630 721.942
   6   4   5 3281.71 1208.06
   6   4   5 2190.16 833.226
   6   4   5 892.141 644.705
   6   4   5 1213.62 791.337
   6   4   5 219.795 633.614
   6   4   5 2135.81 957.934
   6   4   5 651.712 796.724
   6   4   5 1342.04 748.806
   6   4   6 31290.9 3350.47
   6   4   6 31397.0 3198.78
   6   4   6 30137.7 3199.44
   6   4   6 35359.9 3462.58
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   6   4   6 33177.1 3958.52
   6   4   6 29517.5 3211.30
   6   4   6 27621.9 3310.65
   6   4   6 26254.6 3095.28
   6   4   7 2078.97 1127.80
   6   4   7 4968.30 1394.55
   6   4   7 5640.77 1497.49
   6   4   7 4538.13 1330.27
   6   4   7 3018.02 1034.36
   6   4   7 5116.08 1636.78
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   7  -7   1 75440.2 4591.29
   7  -7   1 83817.1 4495.56
   7  -7   1 83412.3 4648.19
   7  -7   1 91384.3 5011.22
   7  -7   1 91984.1 4996.89
   7  -7   1 85115.6 4783.51
   7  -7   1 77735.8 4347.17
   7  -7   1 79798.7 4396.86
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   7  -7   1 84336.0 4488.77
   7  -7   1 85769.9 4521.18
   7  -7   1 88481.0 5226.89
   7  -7   1 82381.8 4762.02
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   7  -7   4 11474.1 1588.44
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   7  -7   4 11620.7 1816.23
   7  -7   4 14606.1 1965.00
   7  -7   4 10083.9 1631.17
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   7  -7   4 13459.0 1855.72
   7  -7   4 9912.30 1475.26
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   7  -7   4 15318.5 1823.00
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   7  -7   4 11705.2 1577.07
   7  -7   4 12609.1 1667.57
   7  -7   4 14702.7 1784.84
   7  -7   4 12856.9 1773.62
   7  -7   4 13143.9 1979.74
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   7  -7   5 31751.2 2889.72
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   7  -7   5 30639.7 2841.29
   7  -7   5 32221.0 2705.60
   7  -7   5 31365.6 3057.25
   7  -7   5 32696.4 3065.56
   7  -7   5 32648.4 2961.30
   7  -7   5 30590.7 2833.04
   7  -7   5 27073.4 2806.28
   7  -7   5 37776.3 2995.67
   7  -7   5 30475.0 2619.96
   7  -7   5 30248.0 2716.51
   7  -7   5 31779.9 2752.33
   7  -7   5 32680.2 2778.69
   7  -7   5 26896.2 2507.70
   7  -7   5 30057.5 2791.83
   7  -7   5 30553.0 2634.12
   7  -7   5 33880.9 2868.20
   7  -7   5 31157.7 3074.89
   7  -7   6 1792.26 823.838
   7  -7   6 2088.91 772.060
   7  -7   6 2767.76 1001.00
   7  -7   6 1713.26 896.557
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   7  -7   6 1336.50 806.374
   7  -7   6 1376.38 673.581
   7  -7   6 809.713 794.771
   7  -7   6 1263.52 703.973
   7  -7   6 1010.96 432.345
   7  -7   6 2008.09 779.376
   7  -7   6 1522.28 725.679
   7  -7   6 2430.63 862.332
   7  -7   6 1005.26 803.436
   7  -7   6 2439.32 863.554
   7  -7   6 1659.75 820.971
   7  -7   6 1372.89 668.683
   7  -7   7 83771.8 5311.74
   7  -7   7 79999.3 5213.17
   7  -7   7 75139.1 5019.39
   7  -7   7 76545.2 4756.85
   7  -7   7 81005.0 5432.85
   7  -7   7 82734.3 5404.42
   7  -7   7 82698.4 5277.27
   7  -7   7 78424.5 5541.82
   7  -7   7 89775.2 5302.92
   7  -7   7 93391.2 5380.93
   7  -7   7 87276.5 5215.95
   7  -7   7 78840.4 4773.79
   7  -7   7 90701.8 5268.18
   7  -7   7 88257.0 5211.11
   7  -7   7 87736.8 5171.51
   7  -7   7 73397.8 4671.73
   7  -7   7 80391.9 4824.34
   7  -7   7 82189.1 5182.96
   7  -7   7 81500.3 4886.82
   7  -7   8-386.488 850.972
   7  -7   8 123.955 532.151
   7  -7   8 2195.72 992.990
   7  -7   8 652.573 673.746
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   7  -7   8-860.433 829.890
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   7  -7   8 328.276 600.767
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   7  -7   8 2375.08 1226.50
   7  -7   8-82.0369 640.893
   7  -7   8 237.520 548.879
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   7  -7   8 330.458 652.073
   7  -7   8 921.220 669.245
   7  -7   8-320.566 804.273
   7  -7   9 64116.3 4930.53
   7  -7   9 60648.8 4788.83
   7  -7   9 59945.6 4676.24
   7  -7   9 61948.6 4474.68
   7  -7   9 78344.2 5593.25
   7  -7   9 64699.6 5051.02
   7  -7   9 64865.3 4907.76
   7  -7   9 62488.8 5231.50
   7  -7   9 68718.0 4866.91
   7  -7   9 69758.3 4969.24
   7  -7   9 58290.9 4609.98
   7  -7   9 69666.7 4954.92
   7  -7   9 69099.1 4917.68
   7  -7   9 72344.6 4975.33
   7  -7   9 62315.5 4513.80
   7  -7   9 61079.9 4435.28
   7  -7   9 62811.9 4812.31
   7  -7   9 64565.8 4551.78
   7  -7  10 238.561 861.635
   7  -7  10 707.679 720.600
   7  -7  10 1271.19 746.926
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   7  -7  10-429.720 696.925
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   7  -7  10-56.7425 565.949
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   7  -7  11 11818.0 2210.04
   7  -7  11 11131.8 1957.57
   7  -7  11 13707.2 2490.45
   7  -7  11 10692.7 2213.38
   7  -7  11 12159.1 2231.51
   7  -7  11 8525.08 1947.45
   7  -7  11 10043.7 1967.63
   7  -7  11 9552.87 2130.90
   7  -7  11 10661.8 2139.70
   7  -7  11 13167.3 2274.42
   7  -7  11 9954.37 1969.01
   7  -7  11 10529.5 1959.69
   7  -7  11 11542.4 2007.41
   7  -7  11 9630.34 2023.77
   7  -7  12 3168.15 1151.81
   7  -7  12 2312.07 1024.02
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   7  -7  12 1432.01 957.755
   7  -7  12 2674.04 1186.62
   7  -7  12 4168.18 1541.98
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   7  -6 -11 787.060 1102.80
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   7  -6 -11 52.7915 653.089
   7  -6 -11 33.4961 909.602
   7  -6 -11 519.328 746.569
   7  -6 -10 31028.6 3595.51
   7  -6 -10 36990.5 3921.28
   7  -6 -10 31956.9 3577.40
   7  -6 -10 33566.3 3520.24
   7  -6 -10 33270.4 3654.44
   7  -6 -10 29693.5 3543.23
   7  -6 -10 36373.4 3884.15
   7  -6 -10 35145.5 3797.12
   7  -6 -10 29682.5 3496.17
   7  -6 -10 34493.8 3776.96
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   7  -6 -10 36131.7 3626.60
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   7  -6 -10 32759.7 3456.38
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   7  -6  -9 4095.21 1264.48
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   7  -6  -9 3650.87 1343.50
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   7  -6  -9 4303.06 1464.75
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   7  -6  -8 106976. 6500.63
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   7  -6  -8 104436. 6055.28
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   7   1   9 82574.7 5879.84
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   7   1   9 77940.1 5820.91
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   8  -7   5 51727.9 3841.17
   8  -7   5 52641.9 3539.68
   8  -7   6 10847.1 1795.68
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   8  -7   6 10395.6 1793.35
   8  -7   6 9470.28 1734.02
   8  -7   6 9971.71 1558.67
   8  -7   6 14586.6 2152.51
   8  -7   6 13166.5 2074.17
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   8  -7   6 11211.6 1719.10
   8  -7   6 13466.5 2184.74
   8  -7   6 11999.4 1770.90
   8  -7   6 7520.86 1391.79
   8  -7   6 9468.22 1572.23
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   9  -1 -11 46416.4 4282.51
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   9   2   1 4060.05 1072.72
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  10  -6   4 92723.1 6260.50
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  10  -6   7 10851.0 2219.01
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  10  -5  -9 12257.4 2056.57
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  10  -5  -8 4889.56 1375.56
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   0   0   0    0.00    0.00
TITL Miguel in P1
REM P1 (#1 in standard setting)
CELL 0.71073   8.554085   9.154990  12.042075 107.4268  97.5112 102.8411
ZERR    3.00   0.000109   0.000133   0.000170   0.0013   0.0011   0.0012
LATT -1
SFAC C H P S Cl Au
UNIT 36.00 81.00 3.00 3.00 9.00 3.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              83071
_shelx_res_file
;
TITL Miguel in P-1
    shelx.res
    created by SHELXL-2019/3 at 11:42:36 on 23-Jul-2024
CELL 0.71073   8.554085   9.154990  12.042075 107.4268  97.5112 102.8411
ZERR    1.00   0.0002   0.0003   0.0004   0.003   0.003   0.003
LATT 1
SFAC C H P S Cl Au
UNIT 24 54 2 2 4 2
TEMP -173
SIZE 0.2 0.15 0.15
L.S. 6
FMAP 2
PLAN 10
ACTA 61
CONF 2.3
BOND $H
OMIT     0   0   3
OMIT     0   1   2
OMIT    -2   1   4
OMIT    -1   1   2
HTAB C23 AU1
HTAB C33 Au1
HTAB C13 S1
HTAB C32 S1
EQIV $1 1-x,1-y,1-z
HTAB C12 CL1_$1
EQIV $2 -x,-y,1-z
HTAB C22 CL1_$2
EQIV $3 1-x,-y,1-z
HTAB C23 CL1_$3
RTAB CONT S1 CL1
WGHT    0.018500    0.704100
EXTI    0.004952
FVAR       4.53920
AU1   6    0.500000    0.000000    0.500000    10.50000    0.01493    0.01813 =
         0.01024    0.00674   -0.00002    0.00713
P1    3    0.233332    0.113515    0.316987    11.00000    0.01177    0.01147 =
         0.00798    0.00387    0.00147    0.00499
S1    4    0.325142    0.154684    0.491795    11.00000    0.01955    0.02108 =
         0.00863    0.00501    0.00142    0.01049
C1    1    0.117051    0.270407    0.328457    11.00000    0.01763    0.01592 =
         0.01320    0.00634    0.00414    0.01051
C2    1    0.089086   -0.094451    0.244861    11.00000    0.01304    0.01382 =
         0.01307    0.00534    0.00162    0.00373
C3    1    0.405687    0.146046    0.234335    11.00000    0.01456    0.01294 =
         0.01176    0.00432    0.00383    0.00431
C11   1   -0.002157    0.240360    0.211689    11.00000    0.01863    0.02466 =
         0.01776    0.01025    0.00131    0.01283
AFIX 137
H11A  2   -0.048072    0.331055    0.219483    11.00000   -1.50000
H11B  2   -0.091156    0.143334    0.194725    11.00000   -1.50000
H11C  2    0.056734    0.227528    0.146391    11.00000   -1.50000
AFIX   0
C12   1    0.239532    0.435636    0.363746    11.00000    0.02541    0.01353 =
         0.01947    0.00446    0.00432    0.00862
AFIX 137
H12A  2    0.294950    0.441402    0.298285    11.00000   -1.50000
H12B  2    0.321044    0.453291    0.435083    11.00000   -1.50000
H12C  2    0.180728    0.517607    0.380378    11.00000   -1.50000
AFIX   0
C13   1    0.019442    0.278454    0.428874    11.00000    0.02448    0.02525 =
         0.01791    0.00914    0.00968    0.01653
AFIX 137
H13A  2    0.095897    0.310702    0.505547    11.00000   -1.50000
H13B  2   -0.055894    0.173395    0.413300    11.00000   -1.50000
H13C  2   -0.043387    0.356352    0.431261    11.00000   -1.50000
AFIX   0
C21   1    0.040349   -0.141178    0.108790    11.00000    0.01780    0.01614 =
         0.01287    0.00329   -0.00063    0.00202
AFIX 137
H21A  2   -0.044660   -0.243312    0.076309    11.00000   -1.50000
H21B  2    0.136711   -0.151025    0.074283    11.00000   -1.50000
H21C  2   -0.002069   -0.058982    0.089049    11.00000   -1.50000
AFIX   0
C22   1   -0.066809   -0.105396    0.295815    11.00000    0.01563    0.02325 =
         0.02371    0.01036    0.00676    0.00475
AFIX 137
H22A  2   -0.134025   -0.216395    0.266777    11.00000   -1.50000
H22B  2   -0.129498   -0.039380    0.270205    11.00000   -1.50000
H22C  2   -0.036434   -0.067401    0.382994    11.00000   -1.50000
AFIX   0
C23   1    0.166627   -0.218364    0.274176    11.00000    0.02013    0.01304 =
         0.01865    0.00782    0.00286    0.00418
AFIX 137
H23A  2    0.191786   -0.193494    0.360662    11.00000   -1.50000
H23B  2    0.267939   -0.215856    0.244147    11.00000   -1.50000
H23C  2    0.089573   -0.324714    0.236401    11.00000   -1.50000
AFIX   0
C31   1    0.348518    0.178734    0.119748    11.00000    0.01979    0.01695 =
         0.01380    0.00745    0.00483    0.00479
AFIX 137
H31A  2    0.439144    0.190646    0.078153    11.00000   -1.50000
H31B  2    0.313906    0.276878    0.140200    11.00000   -1.50000
H31C  2    0.256104    0.089492    0.067927    11.00000   -1.50000
AFIX   0
C32   1    0.550789    0.286401    0.315686    11.00000    0.01334    0.01634 =
         0.01919    0.00434    0.00101    0.00116
AFIX 137
H32A  2    0.590922    0.263261    0.386809    11.00000   -1.50000
H32B  2    0.514561    0.383441    0.339413    11.00000   -1.50000
H32C  2    0.639240    0.301838    0.272617    11.00000   -1.50000
AFIX   0
C33   1    0.472285   -0.000586    0.200369    11.00000    0.01455    0.01697 =
         0.01703    0.00572    0.00492    0.00706
AFIX 137
H33A  2    0.567529    0.022387    0.164807    11.00000   -1.50000
H33B  2    0.386675   -0.091506    0.142802    11.00000   -1.50000
H33C  2    0.505082   -0.026062    0.271857    11.00000   -1.50000
AFIX   0
AU2   6    0.500000    0.500000    1.000000    10.50000    0.01168    0.00828 =
         0.01555    0.00448    0.00367    0.00233
CL1   5    0.473845    0.376753    0.800887    11.00000    0.02203    0.01572 =
         0.01690    0.00374    0.00461    0.00531
CL2   5    0.261316    0.565852    0.961436    11.00000    0.01781    0.02068 =
         0.02661    0.00259    0.00110    0.00959
HKLF 4
REM  Miguel in P-1
REM wR2 = 0.0382, GooF = S = 1.094, Restrained GooF = 1.094 for all data
REM R1 = 0.0161 for 4622 Fo > 4sig(Fo) and 0.0204 for all 5209 data
REM 167 parameters refined using 0 restraints
END
WGHT      0.0185      0.7040
REM Highest difference peak  1.024,  deepest hole -1.379,  1-sigma level  0.112
Q1    1   0.5012  0.0088  0.4331  11.00000  0.05    1.02
Q2    1   0.5280  0.4907  1.0675  11.00000  0.05    0.91
Q3    1   0.5771  0.5819  1.0990  11.00000  0.05    0.70
Q4    1   0.2517  0.5384  1.0147  11.00000  0.05    0.65
Q5    1   0.5607 -0.0442  0.4286  11.00000  0.05    0.64
Q6    1   0.4367  0.5385  1.0819  11.00000  0.05    0.64
Q7    1   0.4277 -0.0013  0.4222  11.00000  0.05    0.61
Q8    1   0.5572  0.6360  1.0141  11.00000  0.05    0.60
Q9    1   0.3723  0.5386  1.0056  11.00000  0.05    0.59
Q10   1   0.4286 -0.0817  0.4140  11.00000  0.05    0.59
;
_shelx_res_checksum              80864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.500000 0.000000 0.500000 0.01381(4) Uani d 1 . .
P P1 0.23333(6) 0.11351(5) 0.31699(4) 0.01003(9) Uani d 1 . .
S S1 0.32514(6) 0.15468(6) 0.49180(4) 0.01576(9) Uani d 1 . .
C C1 0.1171(2) 0.2704(2) 0.32846(16) 0.0142(3) Uani d 1 . .
C C2 0.0891(2) -0.0945(2) 0.24486(16) 0.0132(3) Uani d 1 . .
C C3 0.4057(2) 0.1460(2) 0.23434(15) 0.0129(3) Uani d 1 . .
C C11 -0.0022(3) 0.2404(2) 0.21169(18) 0.0187(4) Uani d 1 . .
H H11A -0.048072 0.331055 0.219483 0.028 Uiso calc 1 . .
H H11B -0.091156 0.143334 0.194725 0.028 Uiso calc 1 . .
H H11C 0.056734 0.227528 0.146391 0.028 Uiso calc 1 . .
C C12 0.2395(3) 0.4356(2) 0.36375(18) 0.0192(4) Uani d 1 . .
H H12A 0.294950 0.441402 0.298285 0.029 Uiso calc 1 . .
H H12B 0.321044 0.453291 0.435083 0.029 Uiso calc 1 . .
H H12C 0.180728 0.517607 0.380378 0.029 Uiso calc 1 . .
C C13 0.0194(3) 0.2785(2) 0.42887(18) 0.0200(4) Uani d 1 . .
H H13A 0.095897 0.310702 0.505547 0.030 Uiso calc 1 . .
H H13B -0.055894 0.173395 0.413300 0.030 Uiso calc 1 . .
H H13C -0.043387 0.356352 0.431261 0.030 Uiso calc 1 . .
C C21 0.0403(2) -0.1412(2) 0.10879(16) 0.0168(4) Uani d 1 . .
H H21A -0.044660 -0.243312 0.076309 0.025 Uiso calc 1 . .
H H21B 0.136711 -0.151025 0.074283 0.025 Uiso calc 1 . .
H H21C -0.002069 -0.058982 0.089049 0.025 Uiso calc 1 . .
C C22 -0.0668(3) -0.1054(2) 0.29582(19) 0.0202(4) Uani d 1 . .
H H22A -0.134025 -0.216395 0.266777 0.030 Uiso calc 1 . .
H H22B -0.129498 -0.039380 0.270205 0.030 Uiso calc 1 . .
H H22C -0.036434 -0.067401 0.382994 0.030 Uiso calc 1 . .
C C23 0.1666(3) -0.2184(2) 0.27418(17) 0.0169(4) Uani d 1 . .
H H23A 0.191786 -0.193494 0.360662 0.025 Uiso calc 1 . .
H H23B 0.267939 -0.215856 0.244147 0.025 Uiso calc 1 . .
H H23C 0.089573 -0.324714 0.236401 0.025 Uiso calc 1 . .
C C31 0.3485(3) 0.1787(2) 0.11975(16) 0.0163(4) Uani d 1 . .
H H31A 0.439144 0.190646 0.078153 0.024 Uiso calc 1 . .
H H31B 0.313906 0.276878 0.140200 0.024 Uiso calc 1 . .
H H31C 0.256104 0.089492 0.067927 0.024 Uiso calc 1 . .
C C32 0.5508(2) 0.2864(2) 0.31569(18) 0.0174(4) Uani d 1 . .
H H32A 0.590922 0.263261 0.386809 0.026 Uiso calc 1 . .
H H32B 0.514561 0.383441 0.339413 0.026 Uiso calc 1 . .
H H32C 0.639240 0.301838 0.272617 0.026 Uiso calc 1 . .
C C33 0.4723(2) -0.0006(2) 0.20037(17) 0.0156(4) Uani d 1 . .
H H33A 0.567529 0.022387 0.164807 0.023 Uiso calc 1 . .
H H33B 0.386675 -0.091506 0.142802 0.023 Uiso calc 1 . .
H H33C 0.505082 -0.026062 0.271857 0.023 Uiso calc 1 . .
Au Au2 0.500000 0.500000 1.000000 0.01173(3) Uani d 1 . .
Cl Cl1 0.47385(6) 0.37675(5) 0.80089(4) 0.01857(9) Uani d 1 . .
Cl Cl2 0.26132(6) 0.56585(6) 0.96144(5) 0.02260(10) Uani d 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 0.01493(6) 0.01813(5) 0.01024(5) 0.00713(4) -0.00002(3) 0.00674(4)
P1 0.0118(2) 0.01147(18) 0.00798(18) 0.00499(16) 0.00147(15) 0.00387(15)
S1 0.0196(3) 0.0211(2) 0.00863(18) 0.01049(18) 0.00142(16) 0.00501(16)
C1 0.0176(10) 0.0159(8) 0.0132(8) 0.0105(7) 0.0041(7) 0.0063(6)
C2 0.0130(10) 0.0138(7) 0.0131(8) 0.0037(6) 0.0016(6) 0.0053(6)
C3 0.0146(10) 0.0129(7) 0.0118(7) 0.0043(7) 0.0038(6) 0.0043(6)
C11 0.0186(11) 0.0247(9) 0.0178(9) 0.0128(8) 0.0013(7) 0.0103(7)
C12 0.0254(12) 0.0135(8) 0.0195(9) 0.0086(7) 0.0043(8) 0.0045(7)
C13 0.0245(12) 0.0253(9) 0.0179(9) 0.0165(8) 0.0097(8) 0.0091(7)
C21 0.0178(11) 0.0161(8) 0.0129(8) 0.0020(7) -0.0006(7) 0.0033(6)
C22 0.0156(11) 0.0232(9) 0.0237(10) 0.0048(8) 0.0068(8) 0.0104(8)
C23 0.0201(11) 0.0130(8) 0.0186(9) 0.0042(7) 0.0029(7) 0.0078(7)
C31 0.0198(11) 0.0169(8) 0.0138(8) 0.0048(7) 0.0048(7) 0.0074(7)
C32 0.0133(10) 0.0163(8) 0.0192(9) 0.0012(7) 0.0010(7) 0.0043(7)
C33 0.0145(10) 0.0170(8) 0.0170(8) 0.0071(7) 0.0049(7) 0.0057(7)
Au2 0.01168(6) 0.00828(5) 0.01555(5) 0.00233(3) 0.00367(3) 0.00448(3)
Cl1 0.0220(3) 0.01572(19) 0.0169(2) 0.00531(17) 0.00461(17) 0.00374(15)
Cl2 0.0178(3) 0.0207(2) 0.0266(2) 0.00959(18) 0.00110(18) 0.00259(18)
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Au1 S1 . 2_656 180.0 y
C2 P1 C3 . . 111.14(8) ?
C2 P1 C1 . . 111.01(9) ?
C3 P1 C1 . . 111.40(8) ?
C2 P1 S1 . . 110.51(6) ?
C3 P1 S1 . . 110.85(6) ?
C1 P1 S1 . . 101.57(6) y
P1 S1 Au1 . . 107.87(2) y
C12 C1 C11 . . 108.62(15) ?
C12 C1 C13 . . 106.15(15) ?
C11 C1 C13 . . 108.74(16) ?
C12 C1 P1 . . 109.58(13) ?
C11 C1 P1 . . 112.97(12) ?
C13 C1 P1 . . 110.54(12) ?
C22 C2 C21 . . 108.92(16) ?
C22 C2 C23 . . 105.94(15) ?
C21 C2 C23 . . 108.80(15) ?
C22 C2 P1 . . 109.76(13) ?
C21 C2 P1 . . 112.22(12) ?
C23 C2 P1 . . 110.98(13) ?
C33 C3 C31 . . 108.25(14) ?
C33 C3 C32 . . 106.34(16) ?
C31 C3 C32 . . 109.41(15) ?
C33 C3 P1 . . 110.79(12) ?
C31 C3 P1 . . 111.87(13) ?
C32 C3 P1 . . 110.02(12) ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C1 C12 H12A . . 109.5 ?
C1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C1 C13 H13A . . 109.5 ?
C1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C2 C21 H21A . . 109.5 ?
C2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C2 C22 H22A . . 109.5 ?
C2 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C2 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C2 C23 H23A . . 109.5 ?
C2 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C2 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C3 C31 H31A . . 109.5 ?
C3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C3 C32 H32A . . 109.5 ?
C3 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C3 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C3 C33 H33A . . 109.5 ?
C3 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C3 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
Cl1 Au2 Cl1 2_667 . 180.0 y
Cl1 Au2 Cl2 2_667 . 90.336(18) ?
Cl1 Au2 Cl2 . . 89.664(18) y
Cl1 Au2 Cl2 2_667 2_667 89.664(18) ?
Cl1 Au2 Cl2 . 2_667 90.336(18) y
Cl2 Au2 Cl2 . 2_667 180.0 y
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 S1 . 2.2889(5) y
Au1 S1 2_656 2.2889(5) ?
P1 C2 . 1.8939(19) ?
P1 C3 . 1.9024(19) ?
P1 C1 . 1.9036(18) ?
P1 S1 . 2.0374(6) y
C1 C12 . 1.536(3) ?
C1 C11 . 1.537(3) ?
C1 C13 . 1.550(3) ?
C2 C22 . 1.535(3) ?
C2 C21 . 1.538(2) ?
C2 C23 . 1.538(2) ?
C3 C33 . 1.538(2) ?
C3 C31 . 1.539(2) ?
C3 C32 . 1.540(3) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
Au2 Cl1 2_667 2.2802(5) ?
Au2 Cl1 . 2.2802(5) y
Au2 Cl2 . 2.2836(5) y
Au2 Cl2 2_667 2.2836(5) ?
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
C23 H23A Au1 . 0.98 2.81 3.421(2) 121.2 yes
C33 H33C Au1 . 0.98 2.69 3.5832(19) 151.3 yes
C13 H13A S1 . 0.98 2.66 3.164(2) 111.9 yes
C32 H32A S1 . 0.98 2.87 3.353(2) 111.1 yes
C12 H12A Cl1 2_666 0.98 2.91 3.786(2) 149.6 yes
C22 H22A Cl1 2_556 0.98 2.83 3.607(2) 136.3 yes
C23 H23B Cl1 2_656 0.98 2.94 3.782(2) 145.1 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
C2 P1 S1 Au1 . . . . 69.57(7) ?
C3 P1 S1 Au1 . . . . -54.11(6) ?
C1 P1 S1 Au1 . . . . -172.57(6) y
C2 P1 C1 C12 . . . . -168.83(12) ?
C3 P1 C1 C12 . . . . -44.40(15) ?
S1 P1 C1 C12 . . . . 73.67(13) ?
C2 P1 C1 C11 . . . . -47.57(16) ?
C3 P1 C1 C11 . . . . 76.86(15) ?
S1 P1 C1 C11 . . . . -165.08(13) ?
C2 P1 C1 C13 . . . . 74.52(15) ?
C3 P1 C1 C13 . . . . -161.04(13) ?
S1 P1 C1 C13 . . . . -42.98(14) ?
C3 P1 C2 C22 . . . . -167.85(12) ?
C1 P1 C2 C22 . . . . -43.27(15) ?
S1 P1 C2 C22 . . . . 68.64(13) ?
C3 P1 C2 C21 . . . . -46.59(15) ?
C1 P1 C2 C21 . . . . 77.99(15) ?
S1 P1 C2 C21 . . . . -170.10(11) ?
C3 P1 C2 C23 . . . . 75.38(14) ?
C1 P1 C2 C23 . . . . -160.04(12) ?
S1 P1 C2 C23 . . . . -48.13(14) ?
C2 P1 C3 C33 . . . . -42.58(15) ?
C1 P1 C3 C33 . . . . -166.94(12) ?
S1 P1 C3 C33 . . . . 80.74(13) ?
C2 P1 C3 C31 . . . . 78.30(14) ?
C1 P1 C3 C31 . . . . -46.06(14) ?
S1 P1 C3 C31 . . . . -158.38(11) ?
C2 P1 C3 C32 . . . . -159.88(12) ?
C1 P1 C3 C32 . . . . 75.76(14) ?
S1 P1 C3 C32 . . . . -36.56(13) ?