#------------------------------------------------------------------------------
#$Date: 2017-07-20 08:48:32 +0300 (Thu, 20 Jul 2017) $
#$Revision: 198828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/21/2242108.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_2242108
loop_
_publ_author_name
'Gapinska, Agata'
'Lough, Alan J.'
'Fekl, Ulrich'
_publ_section_title
;
Coordination compounds containing bis-dithiolene-chelated molybdenum(IV)
and oxalate: comparison of terminal with bridging oxalate
;
_journal_coeditor_code ZL2708
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1202
_journal_page_last 1207
_journal_paper_doi 10.1107/S205698901701026X
_journal_volume 73
_journal_year 2017
_chemical_formula_iupac
'(C16 H36 N)2 [Mo (C4 F6 S2)2 (C2 O4)], C2 H2 O4, C H Cl3'
_chemical_formula_moiety
'2(C16 H36 N +), C10 F12 Mo O4 S4 2-, C2 H2 O4, C H Cl3'
_chemical_formula_sum 'C45 H75 Cl3 F12 Mo N2 O8 S4'
_chemical_formula_weight 1330.60
_chemical_name_systematic
;Bis(tetra-n-butylammonium)
bis(1,1,1,4,4,4-hexafluorobut-2-ene-2,3-dithiolato)oxalatomolybdate(IV)--chloroform--oxalic acid (1/1/1),
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.3879(2)
_cell_length_b 17.8733(5)
_cell_length_c 22.2895(6)
_cell_measurement_reflns_used 31375
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 27.5
_cell_measurement_theta_min 2.6
_cell_volume 6130.3(3)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2002)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Nonius KappaCCD'
_diffrn_measurement_method '\f scans and \w scans with \k offsets'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0651
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_number 40314
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.499
_diffrn_reflns_theta_min 2.636
_exptl_absorpt_coefficient_mu 0.564
_exptl_absorpt_correction_T_max 0.869
_exptl_absorpt_correction_T_min 0.759
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SORTAV (Blessing, 1995)
;
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 1.442
_exptl_crystal_description Block
_exptl_crystal_F_000 2752
_exptl_crystal_size_max 0.150
_exptl_crystal_size_mid 0.120
_exptl_crystal_size_min 0.100
_refine_diff_density_max 0.613
_refine_diff_density_min -0.659
_refine_ls_abs_structure_details
;
Flack x determined using 3456 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.036(18)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.021
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 816
_refine_ls_number_reflns 13841
_refine_ls_number_restraints 465
_refine_ls_restrained_S_all 1.041
_refine_ls_R_factor_all 0.0895
_refine_ls_R_factor_gt 0.0480
_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^)+(0.0407P)^2^+1.6697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0898
_refine_ls_wR_factor_ref 0.1050
_reflns_number_gt 9858
_reflns_number_total 13841
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl2708sup1.cif
_cod_data_source_block k10131
_cod_database_code 2242108
_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 0.920
_shelx_estimated_absorpt_t_max 0.946
_shelx_hkl_file
;
0 0 3 0.89 0.38
0 0 4 175.18 7.31
0 0 5 0.90 0.77
0 0 6 2942.94 98.91
0 0 7 -0.13 1.15
0 0 8 61.51 3.21
0 0 9 -1.67 0.77
0 0 10 204.39 9.13
0 0 11 -0.90 1.03
0 0 12 175.80 8.35
0 0 13 -0.26 1.28
0 0 14 242.73 10.66
0 0 15 1.02 1.92
0 0 16 8.07 1.79
0 0 17 0.26 1.54
0 0 18 37.83 3.84
0 0 19 -0.89 1.79
0 0 20 95.54 7.91
0 0 21 -3.06 2.55
0 0 22 1.02 2.16
0 0 23 1.91 2.03
0 0 24 -1.02 3.30
0 0 25 0.13 2.53
0 0 26 4.81 3.29
0 0 27 2.65 4.93
0 0 28 0.13 3.03
0 1 3 60.36 2.95
0 -1 -3 58.88 2.61
0 1 4 56.00 2.96
0 -1 -4 50.42 2.50
0 1 5 51.16 2.96
0 -1 -5 50.24 2.77
0 -1 -6 9.22 1.01
0 1 6 9.25 1.23
0 -1 -7 348.38 13.98
0 1 7 346.20 14.24
0 1 8 9.03 1.27
0 1 9 102.63 4.98
0 1 -10 4.72 1.28
0 -1 -10 3.83 1.02
0 1 -11 9.06 1.40
0 -1 -11 4.99 1.66
0 1 -12 187.39 8.57
0 -1 -12 181.45 7.70
0 1 -13 1.28 1.28
0 -1 -13 1.54 1.54
0 -1 -14 208.20 9.38
0 1 -14 191.72 9.45
0 -1 -15 45.14 3.59
0 1 -15 41.53 3.70
0 1 -16 137.50 8.03
0 -1 -16 134.64 7.45
0 1 17 4.07 1.65
0 1 -18 146.67 7.89
0 -1 -18 138.79 8.21
0 1 19 9.09 2.95
0 -1 -20 12.03 2.56
0 1 -20 17.12 3.30
0 1 -21 1.90 2.03
0 -1 -21 4.35 2.05
0 1 -22 38.72 4.56
0 -1 -22 34.87 4.98
0 -1 -23 6.00 2.81
0 1 -23 5.43 2.53
0 1 -24 25.74 4.42
0 -1 -24 14.02 3.82
0 -1 -25 -0.89 2.93
0 1 -25 -2.77 2.52
0 1 -26 23.41 4.66
0 -1 -26 33.42 5.34
0 1 -27 8.54 4.90
0 -1 -27 -3.05 3.43
0 -1 -28 10.01 3.55
0 1 -28 14.93 5.65
0 -2 2 474.45 16.86
0 2 -2 481.06 17.95
0 2 2 496.90 18.39
0 -2 -2 489.40 17.61
0 2 -3 309.06 12.99
0 2 3 320.47 12.52
0 -2 -3 319.39 12.01
0 -2 -4 7.57 0.99
0 2 4 7.79 0.74
0 -2 -5 114.25 4.84
0 2 5 110.06 5.53
0 2 6 197.63 8.35
0 -2 -7 1.88 0.75
0 2 7 2.94 0.73
0 2 8 626.73 24.16
0 -2 -8 624.62 23.41
0 2 9 0.61 0.86
0 -2 -9 2.02 0.88
0 2 10 22.11 1.83
0 -2 -10 25.06 2.15
0 2 11 19.53 2.20
0 -2 -11 15.74 1.78
0 2 12 31.56 2.55
0 2 13 232.33 9.96
0 2 -14 2.02 1.89
0 -2 -14 0.38 1.15
0 -2 -15 41.82 3.33
0 2 -15 43.17 3.79
0 -2 -16 11.01 2.05
0 2 -16 15.14 2.65
0 2 -17 48.18 3.91
0 -2 -17 39.95 4.48
0 -2 -18 1.67 1.92
0 2 -18 -1.01 2.27
0 2 -19 4.66 1.89
0 -2 -19 2.69 1.67
0 2 -20 40.39 4.41
0 -2 -20 42.90 4.61
0 2 -21 2.51 2.14
0 -2 -21 4.35 2.30
0 2 -22 8.04 2.89
0 -2 -22 11.51 3.71
0 2 -23 -2.63 2.13
0 -2 -23 1.15 2.68
0 2 -24 -1.38 3.38
0 -2 -24 3.70 3.58
0 2 -25 0.13 2.50
0 -2 -25 1.02 2.42
0 -2 -26 7.01 4.46
0 2 -26 0.87 3.00
0 -2 -27 7.51 3.82
0 2 -27 9.49 3.87
0 2 -28 3.12 3.49
0 -2 -28 -1.02 4.70
0 3 0 0.49 0.37
0 -3 0 0.12 0.61
0 -3 -1 594.57 21.58
0 3 1 645.43 23.05
0 3 -1 614.71 22.52
0 -3 1 598.02 21.55
0 -3 2 12.67 0.98
0 -3 -2 11.74 0.88
0 3 2 10.23 0.88
0 3 -2 9.66 0.98
0 3 3 713.93 26.05
0 -3 3 839.42 28.12
0 -3 -3 837.78 28.99
0 3 -3 827.29 29.06
0 3 3 880.64 32.21
0 3 4 122.83 5.79
0 -3 -4 119.24 5.40
0 3 -4 119.37 5.26
0 3 -5 447.03 17.62
0 -3 -5 435.65 17.09
0 3 5 462.93 18.07
0 3 6 5.31 0.99
0 -3 -6 3.35 0.87
0 -3 -7 41.99 2.73
0 3 7 42.38 2.46
0 3 8 412.80 16.32
0 -3 -8 382.49 15.71
0 -3 -9 1043.41 39.78
0 3 9 1091.76 39.56
0 -3 -10 90.51 5.27
0 3 10 93.03 4.76
0 3 11 64.54 3.78
0 -3 -11 63.16 3.90
0 3 12 72.50 4.26
0 -3 -12 61.72 4.04
0 -3 -13 3.16 1.39
0 3 13 2.43 1.46
0 3 14 0.63 1.27
0 3 15 85.09 4.84
0 3 -16 8.36 1.87
0 -3 -16 8.15 1.91
0 -3 -17 2.17 1.79
0 3 -17 -0.12 1.25
0 -3 -18 -1.15 2.30
0 3 -18 -1.00 1.62
0 3 -19 17.71 2.62
0 -3 -19 26.08 3.20
0 3 -20 99.49 7.61
0 -3 -20 98.08 7.93
0 -3 -21 5.12 2.17
0 3 -21 3.49 2.37
0 3 22 -0.37 1.99
0 3 -23 1.87 2.24
0 -3 -23 6.78 2.81
0 -3 -24 53.67 6.26
0 3 -24 48.73 6.09
0 -3 -25 0.13 2.43
0 3 -25 -1.37 3.10
0 3 -26 9.80 4.59
0 -3 -26 2.17 2.81
0 -3 -27 -3.82 3.06
0 3 -27 1.61 2.97
0 -3 -28 6.37 4.07
0 3 -28 8.17 3.47
0 4 0 1659.00 57.19
0 -4 0 1628.20 55.87
0 4 1 90.09 4.43
0 -4 -1 89.24 4.07
0 -4 1 91.01 3.94
0 4 -1 88.98 4.03
0 4 2 14.02 1.25
0 -4 -2 14.03 1.13
0 4 -2 12.23 1.10
0 -4 2 11.10 0.99
0 4 3 87.09 4.18
0 4 -3 81.91 4.40
0 -4 3 86.15 4.06
0 -4 -3 89.81 3.80
0 4 -4 24.26 1.71
0 -4 -4 21.67 1.02
0 4 4 26.61 2.15
0 -4 -4 24.65 1.77
0 -4 4 31.22 1.59
0 4 -5 4.52 0.98
0 4 5 4.54 0.88
0 -4 -5 4.40 1.26
0 4 -6 31.30 2.09
0 -4 -6 27.99 2.12
0 4 6 29.14 1.63
0 4 7 23.35 1.86
0 4 7 23.67 1.14
0 -4 -7 25.89 1.87
0 4 -7 23.45 2.35
0 4 8 18.27 1.73
0 -4 -8 17.15 1.74
0 4 8 16.35 1.01
0 4 9 23.96 1.84
0 -4 -9 27.11 2.11
0 4 9 28.60 1.39
0 -4 -10 -0.50 0.87
0 4 10 0.61 0.73
0 4 11 14.90 1.59
0 -4 -11 11.37 1.75
0 -4 -12 -0.13 1.13
0 4 12 1.34 0.97
0 4 13 106.94 6.58
0 -4 -13 120.91 6.54
0 -4 -14 62.27 4.54
0 4 14 67.67 5.11
0 -4 -15 97.82 6.20
0 4 15 98.53 6.44
0 4 16 78.16 5.70
0 4 17 26.28 2.79
0 4 18 8.65 2.03
0 4 -19 67.15 5.19
0 -4 -19 67.74 6.11
0 -4 -20 -1.78 2.68
0 4 -20 0.74 1.60
0 4 -21 88.99 7.79
0 -4 -21 80.87 7.53
0 -4 -22 12.38 3.06
0 4 -22 11.84 3.21
0 -4 -23 27.32 4.34
0 4 23 33.06 3.18
0 4 -23 29.35 4.32
0 -4 -24 5.23 3.83
0 4 -24 4.31 2.71
0 -4 -25 28.59 5.23
0 4 -25 26.74 4.68
0 -4 -26 4.85 2.93
0 4 -26 -0.62 2.96
0 4 -27 18.46 3.94
0 -4 -27 10.45 5.61
0 4 28 6.75 3.82
0 -5 0 0.00 0.73
0 5 0 0.98 0.85
0 5 1 205.37 8.36
0 -5 -1 209.83 8.74
0 -5 1 214.12 9.10
0 5 -1 210.97 9.52
0 5 -2 24.43 1.34
0 -5 2 20.36 1.60
0 -5 -2 18.43 1.62
0 5 2 22.13 1.62
0 -5 3 8.77 1.11
0 5 3 9.06 1.13
0 -5 -3 6.80 1.26
0 5 -3 8.06 1.10
0 5 4 0.89 0.76
0 5 -4 -0.61 0.61
0 -5 -4 1.01 0.89
0 -5 4 0.49 0.74
0 -5 5 609.09 23.98
0 -5 -5 606.48 23.13
0 -5 -5 577.52 19.88
0 5 -5 620.18 21.86
0 5 5 638.19 25.87
0 5 6 83.67 3.79
0 -5 -6 74.18 4.02
0 5 -6 65.71 3.42
0 -5 -7 296.13 12.52
0 5 -7 299.98 11.66
0 5 7 315.28 12.44
0 -5 -8 86.51 4.61
0 5 8 91.65 4.49
0 5 -8 88.42 4.07
0 5 9 127.48 6.08
0 5 9 131.16 5.01
0 5 -9 127.28 5.58
0 -5 -9 120.67 6.10
0 5 10 13.82 1.85
0 5 -10 12.04 1.49
0 5 10 12.22 0.88
0 -5 -10 9.58 1.74
0 5 11 182.94 7.33
0 5 11 204.31 10.22
0 -5 -11 198.53 9.47
0 5 -11 198.64 8.00
0 5 12 1.77 0.51
0 -5 -12 2.87 1.37
0 5 12 2.21 1.23
0 5 13 0.73 1.71
0 -5 -13 1.25 1.25
0 5 13 -0.38 0.51
0 5 14 0.63 0.63
0 -5 -14 2.63 1.38
0 5 14 1.59 1.34
0 5 15 6.70 1.01
0 -5 -15 7.91 1.88
0 5 15 4.50 1.70
0 -5 -16 21.03 3.02
0 5 16 19.57 2.80
0 5 16 21.76 1.77
0 5 17 0.63 0.89
0 -5 -17 -0.63 1.64
0 5 17 -3.28 2.18
0 5 18 0.89 0.63
0 -5 -18 0.76 1.64
0 -5 -19 22.93 3.29
0 5 19 24.73 2.41
0 -5 -20 19.80 3.43
0 5 20 25.77 2.67
0 5 -20 20.91 3.18
0 -5 -21 51.59 5.72
0 5 -21 54.30 5.63
0 5 21 54.63 4.45
0 5 -22 2.32 2.32
0 -5 -22 3.31 2.54
0 5 22 2.54 1.53
0 5 -23 46.60 6.49
0 5 23 47.22 3.95
0 -5 -23 38.31 5.47
0 5 -24 7.70 2.81
0 -5 -24 8.40 4.20
0 -5 -25 -0.64 2.80
0 5 -25 -0.98 2.57
0 5 -26 0.98 3.18
0 -5 -26 4.20 3.06
0 -5 -27 11.97 4.84
0 5 -27 3.79 3.30
0 -5 -28 4.20 3.56
0 5 -28 3.05 3.66
0 6 0 40.86 2.32
0 -6 0 37.72 2.08
0 -6 1 149.68 6.52
0 6 1 150.79 6.75
0 6 -1 145.80 6.22
0 -6 -1 140.10 6.27
0 6 -2 5.74 1.22
0 -6 2 5.68 0.99
0 6 2 5.32 1.24
0 -6 -2 4.22 0.87
0 6 3 0.00 0.75
0 -6 -3 2.26 1.25
0 6 -3 -0.49 0.73
0 -6 3 0.87 0.74
0 -6 4 54.82 3.58
0 6 -4 58.19 2.69
0 -6 -4 54.63 3.15
0 6 4 58.31 3.03
0 -6 -5 7.33 1.26
0 6 5 8.49 1.39
0 6 -5 6.83 1.34
0 -6 5 6.02 1.47
0 -6 6 649.32 25.71
0 -6 -6 640.62 25.50
0 6 6 658.47 28.65
0 6 -6 654.92 21.86
0 6 -7 41.16 2.32
0 6 7 45.34 2.53
0 6 7 38.59 1.63
0 -6 -7 37.32 2.64
0 -6 -8 75.47 4.13
0 6 -8 73.50 3.92
0 6 8 79.95 4.15
0 6 -9 2.21 1.11
0 6 9 -0.63 1.25
0 -6 -9 2.25 1.12
0 6 -10 272.21 10.51
0 -6 -10 255.53 11.83
0 6 10 273.33 12.59
0 -6 -11 77.10 5.22
0 6 11 83.15 5.08
0 6 -11 75.02 4.71
0 -6 -12 76.25 5.23
0 6 12 87.65 3.24
0 6 -12 79.57 5.34
0 6 12 80.97 5.93
0 6 13 40.14 2.00
0 6 13 40.22 3.57
0 -6 -13 33.87 3.74
0 6 -13 42.41 3.49
0 -6 -14 22.07 2.74
0 6 14 18.64 2.70
0 6 -14 18.18 2.62
0 6 14 22.32 1.26
0 6 15 142.67 9.06
0 -6 -15 133.83 7.88
0 6 -15 138.13 9.11
0 6 15 139.47 5.79
0 6 16 -0.12 1.59
0 6 -16 -0.12 1.49
0 6 16 -0.13 0.63
0 -6 -16 -0.75 1.50
0 6 -17 5.35 2.12
0 6 17 4.02 2.68
0 -6 -17 3.77 2.64
0 6 17 9.07 1.13
0 6 18 12.87 1.64
0 -6 -18 18.11 3.52
0 6 19 13.89 1.64
0 -6 -19 10.33 2.65
0 -6 -20 4.92 2.27
0 6 20 12.52 1.52
0 -6 -21 55.27 6.20
0 6 21 56.57 4.81
0 -6 -22 4.05 2.53
0 6 -22 -1.21 3.03
0 6 22 4.43 1.27
0 -6 -23 57.30 6.72
0 6 -23 63.73 6.44
0 6 -24 1.70 3.64
0 -6 -24 4.95 4.31
0 6 -25 1.82 3.16
0 -6 -25 2.03 2.54
0 6 -26 -0.73 2.67
0 -6 -26 -1.40 3.05
0 6 -27 1.58 3.16
0 -6 -27 4.70 3.43
0 7 0 -0.61 0.73
0 -7 0 0.25 0.86
0 7 1 64.94 3.92
0 7 -1 62.90 3.17
0 -7 -1 66.11 3.69
0 -7 1 64.37 3.32
0 7 2 3.95 0.86
0 7 -2 4.27 1.34
0 -7 2 3.58 1.48
0 -7 -2 3.84 1.11
0 7 3 121.49 5.36
0 -7 -3 108.22 5.37
0 -7 3 109.44 6.07
0 7 -3 114.83 4.89
0 7 4 144.38 6.54
0 7 -4 142.84 6.23
0 -7 4 139.45 6.94
0 -7 -4 128.72 5.03
0 -7 -4 147.73 6.54
0 -7 -5 1.64 1.39
0 -7 5 3.58 1.36
0 7 5 3.03 1.14
0 7 -5 1.71 1.10
0 -7 -6 3.03 1.14
0 7 -6 2.44 1.10
0 -7 -6 0.76 0.25
0 -7 6 0.98 1.11
0 7 6 1.52 1.01
0 -7 -7 67.78 3.91
0 7 7 78.14 4.56
0 7 -7 67.78 3.66
0 -7 7 75.28 4.16
0 -7 -8 42.06 3.27
0 7 -8 41.64 3.05
0 7 8 43.34 2.78
0 7 9 0.13 0.25
0 -7 -9 0.00 1.38
0 7 9 0.63 1.13
0 7 -9 -0.49 0.86
0 -7 -10 33.05 2.99
0 7 -10 33.27 2.70
0 7 10 36.98 3.26
0 -7 -11 24.39 3.11
0 7 -11 37.81 3.08
0 7 11 32.46 3.00
0 7 12 49.73 3.98
0 7 -12 44.21 3.58
0 -7 -12 37.42 3.85
0 -7 -13 -0.75 1.74
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9 -15 5 39.37 4.60
-9 -15 -4 19.63 3.66
-9 -15 -4 11.18 2.26
-9 -15 -4 13.86 2.35
9 -15 4 14.81 2.74
-9 -15 -3 35.10 3.40
-9 -15 -3 23.41 3.67
-9 -15 -3 33.28 2.97
9 -15 3 31.65 3.86
-9 -15 -2 9.57 2.54
-9 -15 -2 6.50 2.80
-9 -15 -2 9.95 2.36
-9 15 2 6.82 2.36
9 -15 2 8.85 2.12
9 -15 2 6.16 2.51
-9 -15 -1 0.97 1.93
-9 -15 -1 7.27 2.13
-9 15 1 3.34 2.10
9 -15 1 8.97 2.62
-9 -15 0 8.44 2.53
-9 -15 0 10.76 2.66
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-9 15 0 8.27 2.47
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9 -15 -1 5.60 1.99
9 -15 -1 0.87 1.74
-9 15 -1 -2.09 2.71
-9 -15 2 5.66 2.89
9 -15 -2 6.97 1.99
9 -15 -2 5.82 2.35
-9 -15 3 42.08 4.58
-9 -15 3 26.97 4.71
9 -15 -3 37.87 3.86
-9 -15 4 15.80 3.50
9 -15 -4 14.97 2.74
-9 -15 5 47.45 5.31
9 -15 -5 43.76 4.88
-9 -15 6 11.84 3.50
9 -15 -6 11.03 2.63
9 -15 -6 11.56 3.11
-9 -15 7 27.08 3.87
9 -15 -7 28.04 3.40
9 -15 -7 24.80 3.74
-9 -15 8 25.64 3.75
9 -15 -8 20.94 3.28
9 -15 -8 22.03 3.38
9 -15 -9 5.56 3.03
9 -15 -9 4.90 1.89
9 -15 -10 4.43 2.28
9 -15 -10 5.55 2.15
9 15 11 4.44 3.17
9 -15 -12 4.31 2.79
9 -15 -12 1.77 1.39
9 15 13 32.66 4.94
9 15 14 5.18 2.65
9 15 15 0.76 2.52
9 15 16 2.14 2.64
9 15 17 1.76 2.51
9 16 -16 14.59 5.11
9 16 -15 1.62 3.12
9 16 -14 3.25 3.25
9 16 -13 0.25 2.62
9 16 -12 3.00 2.75
9 16 -11 10.48 4.37
9 16 -10 -1.00 3.61
9 16 -9 4.60 2.98
9 16 -8 0.37 2.35
9 16 -7 3.58 3.33
-9 -16 -6 14.64 3.69
9 -16 6 8.55 2.23
-9 -16 -5 10.54 3.55
-9 -16 -5 11.71 1.87
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-9 -16 -4 28.69 4.39
-9 -16 -4 22.77 2.97
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-9 -16 -3 9.97 2.55
-9 -16 -3 8.53 2.35
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-9 -16 0 9.42 2.54
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9 -16 -1 12.22 2.37
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9 -16 -2 7.11 2.74
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9 -16 -3 4.74 2.50
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9 -16 -4 25.37 4.00
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9 -16 -5 12.02 2.76
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9 -16 -6 9.67 2.51
9 -16 -6 8.94 2.73
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9 -16 -7 4.53 2.89
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9 -16 -9 -0.75 2.26
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9 16 14 4.80 3.92
9 16 15 7.82 3.66
9 16 16 10.06 4.40
9 17 -14 0.87 3.12
9 17 -13 7.37 4.25
9 17 -12 26.47 5.99
9 17 -11 11.23 3.49
9 17 -10 9.59 3.24
9 17 -9 12.31 3.23
9 17 -8 6.57 4.09
9 17 -7 8.40 3.34
-9 -17 -6 8.62 2.83
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-9 -17 -5 13.13 3.19
-9 -17 -5 8.85 2.12
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-9 -17 -4 0.00 2.32
-9 -17 -4 1.36 1.73
9 -17 4 2.86 2.12
-9 -17 -3 -0.97 2.19
-9 -17 -3 0.74 1.73
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-9 -17 -2 20.53 4.13
-9 -17 -2 14.53 2.48
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-9 -17 -1 12.48 2.79
-9 -17 -1 7.38 2.63
9 -17 1 8.98 2.74
-9 -17 0 30.84 4.11
-9 -17 0 28.69 3.79
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9 -17 -1 13.48 3.37
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9 -17 -2 21.11 3.87
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9 -17 -3 6.38 3.25
-9 -17 4 4.35 2.41
9 -17 -4 1.63 2.25
-9 -17 5 13.89 3.74
9 -17 -5 7.65 2.51
-9 -17 6 13.41 3.50
9 -17 -6 8.42 3.02
9 -17 -6 5.46 2.23
-9 -17 7 3.51 2.42
9 -17 -7 8.69 3.28
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-9 -17 8 8.59 3.87
9 -17 -8 7.58 2.65
9 -17 -8 11.12 2.37
-9 -17 9 13.92 3.27
9 -17 -9 12.14 3.79
9 -17 -9 14.31 3.14
9 17 10 11.52 3.42
9 17 11 10.39 3.04
9 17 12 13.55 4.94
9 17 13 -0.63 3.29
9 17 14 0.13 3.79
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9 18 -11 4.49 3.37
9 18 -10 18.69 4.48
9 18 -9 11.81 4.35
9 18 -8 4.96 3.84
9 18 -7 3.46 2.84
-9 -18 -6 -0.99 3.94
9 -18 6 0.62 2.11
-9 -18 -5 8.11 2.70
9 -18 5 8.70 2.86
-9 -18 -4 6.00 3.30
9 -18 4 7.34 2.86
-9 -18 -3 9.39 4.27
-9 -18 -3 3.59 2.10
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-9 -18 -2 -0.24 2.55
-9 -18 -2 4.71 2.11
9 -18 2 1.62 2.99
-9 -18 -1 3.64 2.67
-9 -18 -1 0.62 1.50
9 -18 1 4.00 2.87
-9 -18 0 1.82 3.63
-9 -18 0 1.26 2.27
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-9 -18 1 1.15 1.78
9 -18 -1 -1.50 2.00
-9 -18 2 1.45 3.62
9 -18 -2 0.25 2.00
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-9 -18 4 3.02 3.02
9 -18 -4 3.51 2.38
-9 -18 5 13.53 3.74
9 -18 -5 7.54 2.64
-9 -18 6 6.16 2.90
9 -18 -6 4.78 3.15
9 -18 -6 0.99 2.11
-9 -18 7 4.71 2.66
9 -18 -7 4.54 2.40
9 -18 -7 -0.87 2.49
-9 -18 8 -0.24 3.51
9 -18 -8 -3.54 3.29
-9 -18 9 6.90 3.27
9 -18 -9 3.42 2.78
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9 18 11 -0.63 3.55
9 18 12 14.19 3.80
9 19 -10 -2.99 4.74
9 19 -9 8.08 4.98
9 19 -8 3.85 3.10
9 19 -7 10.27 3.34
-9 -19 -6 11.84 5.30
9 -19 6 5.58 2.73
-9 -19 -5 6.39 3.81
9 -19 5 7.83 3.11
-9 -19 -4 15.08 3.80
9 -19 4 14.69 3.98
-9 -19 -3 7.21 3.91
9 -19 3 9.72 3.74
-9 -19 -2 18.89 3.90
9 -19 2 8.86 2.87
-9 -19 -1 4.13 3.89
9 -19 1 3.87 2.50
-9 -19 0 37.84 5.22
-9 -19 0 30.35 4.03
9 -19 0 34.64 5.00
-9 -19 1 5.33 3.63
-9 -19 1 1.14 2.80
9 -19 -1 3.88 3.25
-9 -19 2 12.46 3.51
9 -19 -2 19.68 4.26
-9 -19 3 6.65 3.87
9 -19 -3 9.91 3.89
-9 -19 4 9.91 3.50
9 -19 -4 7.54 4.02
-9 -19 5 3.50 3.02
9 -19 -5 9.32 3.27
-9 -19 6 12.57 4.59
9 -19 -6 11.22 4.41
-9 -19 7 10.40 3.51
9 -19 -7 4.29 3.03
-9 -19 8 7.98 4.60
9 -19 -8 0.76 2.40
-9 -19 9 5.33 3.75
9 -19 -9 4.94 3.80
9 19 10 4.69 2.92
-9 -20 -6 -6.18 4.94
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-9 -20 -5 -8.99 4.56
9 -20 5 -0.12 2.24
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9 -20 3 9.10 3.12
-9 -20 -2 5.61 3.42
9 -20 2 6.12 3.25
-9 -20 -1 0.85 3.29
9 -20 1 0.00 3.63
-9 -20 0 5.22 4.25
9 -20 0 2.88 2.50
-9 -20 1 8.00 3.39
9 -20 -1 0.75 3.38
-9 -20 2 10.05 5.09
9 -20 -2 3.89 2.76
-9 -20 3 12.22 4.11
9 -20 -3 9.55 3.14
-9 -20 4 -0.60 4.35
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-9 -20 5 0.85 2.90
9 -20 -5 -1.01 2.14
-9 -20 6 -4.71 4.11
9 -20 -6 5.68 2.78
10 0 0 151.91 7.69
10 0 0 141.73 8.06
-10 0 0 142.33 7.56
10 0 1 140.86 7.29
10 0 1 132.60 7.01
-10 0 1 128.92 6.90
10 0 -1 139.38 7.09
10 0 2 27.44 2.63
10 0 2 24.62 2.67
-10 0 2 30.53 4.73
10 0 -2 27.27 3.81
10 0 3 122.79 5.88
10 0 3 119.95 7.21
-10 0 3 114.44 7.03
10 0 -3 119.59 6.61
10 0 4 47.09 3.62
10 0 4 39.04 3.79
-10 0 4 43.07 3.33
10 0 -4 48.11 2.13
10 0 -4 49.38 2.10
10 0 -4 50.37 4.20
-10 0 -4 52.69 2.20
10 0 5 42.59 3.62
10 0 5 48.52 4.17
-10 0 5 43.46 4.12
10 0 -5 47.75 2.60
10 0 -5 49.88 2.38
10 0 -5 48.96 3.56
-10 0 -5 54.79 2.52
10 0 6 44.04 3.92
-10 0 6 52.83 4.19
-10 0 6 36.78 3.36
10 0 -6 51.56 2.85
10 0 -6 48.90 2.77
10 0 -6 41.91 3.43
-10 0 -6 52.57 2.91
10 0 7 23.48 2.92
-10 0 7 26.28 2.79
-10 0 7 23.97 3.11
10 0 -7 29.49 2.11
10 0 -7 32.52 2.26
10 0 -7 29.39 3.17
-10 0 -7 28.14 2.01
10 0 8 2.17 1.53
-10 0 8 0.00 1.65
-10 0 8 -1.30 1.30
10 0 -8 0.87 0.75
10 0 -8 0.75 0.88
10 0 -8 0.63 1.26
-10 0 -8 0.37 0.62
10 0 9 54.48 4.61
-10 0 9 67.95 5.46
-10 0 9 51.51 3.91
10 0 -9 59.83 3.37
10 0 -9 60.52 4.15
-10 0 -9 68.74 4.23
10 0 10 82.19 5.40
-10 0 10 89.94 6.61
-10 0 10 85.38 6.02
10 0 -10 83.35 5.63
-10 0 -10 87.45 4.97
10 0 11 134.09 9.17
-10 0 11 143.08 9.41
10 0 -11 135.53 8.03
-10 0 -11 147.90 7.57
-10 0 12 23.64 3.56
10 0 -12 29.75 2.89
-10 0 -12 37.46 2.98
-10 0 13 1.14 2.29
10 0 -13 2.26 1.63
-10 0 -13 3.73 1.37
-10 0 14 1.40 1.65
10 0 -14 2.02 1.64
-10 0 -14 5.60 1.87
-10 0 15 25.33 4.07
10 0 -15 24.97 3.15
-10 0 -15 31.54 2.99
-10 0 16 23.18 3.06
10 0 -16 26.64 3.41
-10 0 17 9.94 3.82
10 0 -17 9.60 2.65
-10 0 -17 12.89 2.50
10 0 -18 3.41 1.90
-10 0 -18 6.27 2.13
10 0 -19 2.02 2.53
-10 0 -19 1.63 2.64
10 0 -20 4.68 2.53
-10 0 -20 5.79 3.02
10 0 -21 1.77 3.16
-10 0 -21 -0.63 2.40
10 0 -22 7.60 3.29
-10 0 -22 7.96 3.03
10 0 -23 -0.76 3.54
-10 0 -23 9.49 4.05
10 0 -24 0.38 2.78
-10 0 -24 1.39 2.79
10 0 -25 8.22 4.43
-10 0 -25 5.59 3.55
-10 -1 -25 6.61 3.81
10 1 -25 14.27 4.80
-10 -1 -24 19.93 4.95
10 1 -24 6.95 2.65
-10 -1 -23 32.32 5.32
10 1 -23 19.85 3.92
-10 -1 -22 8.86 3.29
10 1 -22 14.42 4.17
-10 -1 -21 12.63 3.28
10 1 -21 10.88 3.16
-10 -1 -20 21.06 3.78
10 1 -20 21.26 3.92
-10 -1 -19 8.31 2.64
10 1 -19 6.71 2.28
-10 -1 -18 30.39 4.15
10 1 -18 29.23 3.92
-10 1 17 7.10 3.29
-10 -1 -17 5.52 2.13
10 1 -17 5.44 2.40
-10 -1 -16 40.16 4.51
10 1 -16 37.31 3.80
-10 1 16 34.19 4.43
-10 -1 -15 22.73 2.87
10 1 -15 16.06 2.91
-10 1 15 14.94 3.16
-10 -1 -14 30.06 3.24
10 1 -14 25.27 2.65
-10 1 14 26.82 3.67
-10 -1 -13 87.24 5.61
10 1 -13 71.09 4.93
-10 1 13 76.13 6.20
-10 -1 -12 30.15 2.99
10 1 -12 26.75 2.78
-10 1 12 28.45 3.67
-10 1 12 22.07 3.00
-10 -1 -11 54.37 4.12
10 1 -11 56.33 3.66
-10 1 11 53.10 4.93
-10 1 11 51.36 4.69
-10 1 10 37.55 3.54
-10 -1 -10 37.61 3.00
10 1 -10 34.99 2.52
10 1 -10 37.69 3.76
-10 1 10 31.09 3.64
10 -1 10 36.52 4.13
-10 1 9 45.01 4.15
-10 -1 -9 61.69 3.76
10 1 -9 49.65 3.15
10 1 -9 52.69 4.14
-10 1 9 49.44 4.17
10 -1 9 49.09 3.99
-10 -1 -8 3.65 0.88
10 1 -8 3.26 1.00
10 1 -8 4.52 1.01
10 1 -8 3.91 1.76
-10 1 8 2.66 1.64
-10 1 8 3.88 1.55
10 -1 8 0.64 2.05
10 -1 7 3.06 1.66
-10 -1 -7 5.94 0.89
10 1 -7 6.39 1.13
10 1 -7 8.42 1.13
10 1 -7 5.31 1.64
-10 1 7 5.57 1.65
-10 1 7 3.87 1.93
-10 -1 -6 0.88 0.63
10 1 -6 -0.37 0.62
10 1 -6 -0.25 0.50
10 1 -6 5.57 2.15
-10 1 6 2.44 1.54
10 -1 6 -2.66 1.78
-10 -1 -5 22.55 1.37
10 1 -5 21.29 1.37
10 1 -5 21.04 1.49
10 1 -5 20.57 2.67
-10 1 5 19.23 2.82
10 -1 5 18.85 2.53
-10 -1 -4 37.77 1.82
10 1 -4 26.17 1.61
10 1 -4 36.15 1.72
10 1 -4 31.77 2.92
-10 1 4 32.76 3.20
10 -1 4 27.28 3.28
-10 -1 -3 40.32 1.68
10 1 -3 38.75 1.73
10 1 -3 38.99 1.72
10 1 -3 33.04 3.18
-10 1 3 32.09 3.58
10 -1 3 37.77 3.50
10 -1 3 32.58 3.16
10 1 -2 19.80 2.29
-10 1 2 18.80 2.69
10 -1 2 19.27 2.25
10 -1 2 17.20 2.53
-10 -1 -1 0.26 1.66
10 1 -1 3.42 1.27
-10 1 1 2.82 1.92
10 -1 1 6.40 1.63
10 -1 1 3.17 1.40
10 1 0 16.93 2.02
-10 -1 0 14.68 2.04
10 -1 0 17.10 2.39
10 -1 0 16.82 1.91
10 1 1 4.53 1.89
10 1 1 2.81 1.41
-10 -1 1 1.28 1.28
10 -1 -1 3.53 1.64
10 1 2 22.72 2.51
10 1 2 20.51 2.42
-10 -1 2 20.04 2.43
10 -1 -2 16.71 2.41
10 1 3 37.56 3.26
10 1 3 33.63 3.55
-10 -1 3 34.43 2.82
10 -1 -3 35.67 3.17
10 1 4 26.23 2.75
10 1 4 25.56 2.91
-10 -1 4 27.38 3.06
-10 -1 4 26.20 3.21
10 -1 -4 31.19 1.41
10 -1 -4 30.15 1.37
10 -1 -4 30.01 2.93
-10 1 -4 34.30 1.49
-10 1 -4 31.19 1.34
10 1 5 22.33 2.12
10 1 5 15.79 2.53
-10 -1 5 22.96 2.32
10 -1 -5 19.37 1.39
10 -1 -5 22.62 1.38
10 -1 -5 21.00 2.67
-10 1 -5 23.62 1.39
-10 1 -5 23.90 1.35
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10 1 6 0.63 1.14
-10 -1 6 -0.38 1.27
-10 -1 6 0.13 1.68
10 -1 -6 0.00 0.50
10 -1 -6 0.00 1.65
-10 1 -6 -0.38 0.63
10 1 7 2.99 1.37
10 1 7 4.93 2.02
-10 -1 7 7.39 1.91
-10 -1 7 7.68 1.82
10 -1 -7 5.84 0.99
10 -1 -7 4.06 2.03
-10 1 -7 7.19 0.99
10 1 8 2.41 1.40
-10 -1 8 2.04 2.04
-10 -1 8 3.53 2.22
10 -1 -8 4.34 0.99
10 -1 -8 3.92 1.77
-10 1 -8 4.07 0.99
10 1 9 47.47 4.71
-10 -1 9 53.21 5.11
-10 -1 9 42.05 4.06
10 -1 -9 48.50 3.48
10 -1 -9 45.65 4.41
-10 1 -9 51.98 3.21
10 1 10 32.19 3.32
-10 -1 10 36.90 3.96
10 -1 -10 37.40 2.98
10 1 11 51.42 4.87
-10 -1 11 49.05 4.85
10 -1 -11 50.93 3.74
-10 1 -11 55.87 3.83
10 1 12 18.53 2.96
-10 -1 12 25.43 3.19
10 -1 -12 23.22 2.62
-10 1 -12 24.09 2.35
10 1 13 74.25 6.59
-10 -1 13 70.95 6.14
10 -1 -13 74.68 5.51
-10 1 -13 79.73 5.45
-10 -1 14 25.84 3.45
10 -1 -14 30.96 3.26
-10 1 -14 36.73 3.35
-10 -1 15 14.08 3.97
10 -1 -15 20.35 2.76
-10 1 -15 17.66 2.61
-10 -1 16 30.98 3.97
10 -1 -16 29.19 3.65
-10 1 -16 36.52 3.62
10 -1 -17 3.65 2.27
-10 1 -17 3.75 2.37
10 -1 -18 32.42 4.29
-10 1 -18 31.29 3.38
10 -1 -19 7.83 2.15
-10 1 -19 10.28 2.51
10 -1 -20 13.78 3.03
-10 1 -20 20.86 3.39
10 -1 -21 9.11 3.54
-10 1 -21 10.07 3.65
10 -1 -22 14.68 3.54
-10 1 -22 16.52 3.78
10 -1 -23 25.83 5.06
-10 1 -23 32.07 5.43
10 -1 -24 13.55 3.42
-10 1 -24 9.10 3.29
10 -1 -25 14.69 5.19
-10 1 -25 10.51 3.80
-10 -2 -24 7.49 4.70
10 2 -24 3.53 3.02
-10 -2 -23 14.71 4.31
10 2 -23 4.54 3.03
-10 -2 -22 6.33 2.66
10 2 -22 3.91 3.41
-10 -2 -21 6.07 2.91
10 2 -21 3.91 2.15
-10 -2 -20 3.03 2.27
10 2 -20 6.82 2.78
-10 -2 -19 19.39 3.15
10 2 -19 15.41 3.29
-10 -2 -18 10.81 2.77
10 2 -18 13.52 3.16
-10 -2 -17 13.18 3.01
10 2 -17 10.49 2.65
-10 2 17 8.82 3.40
-10 -2 -16 13.16 2.38
10 2 -16 9.99 2.15
10 2 -16 12.27 2.73
-10 2 16 14.48 2.64
10 2 -15 11.18 2.86
-10 -2 -15 12.77 2.13
10 2 -15 14.41 2.78
-10 2 15 14.10 3.40
-10 -2 -14 12.88 2.13
10 2 -14 10.24 2.28
10 2 -14 8.59 2.12
-10 2 14 11.70 2.52
-10 2 14 12.88 2.60
-10 2 13 46.54 4.42
-10 -2 -13 50.78 3.88
10 2 -13 48.16 4.05
10 2 -13 41.82 4.50
-10 2 13 44.92 5.03
-10 -2 -12 72.47 4.63
10 2 -12 73.55 4.94
10 2 -12 66.55 5.76
-10 2 12 72.60 6.17
-10 2 12 68.01 5.19
-10 -2 -11 74.60 4.89
10 2 -11 71.12 4.68
10 2 -11 67.05 5.89
-10 2 11 71.86 5.29
-10 2 11 62.96 4.41
-10 -2 -10 52.17 3.77
10 2 -10 46.72 3.16
10 2 -10 45.81 4.14
-10 2 10 51.12 4.41
-10 2 10 39.69 3.49
-10 -2 -9 115.53 6.44
10 2 -9 117.64 5.95
10 2 -9 116.96 7.17
-10 2 9 113.90 7.94
-10 2 9 94.28 6.32
10 -2 9 105.29 6.98
-10 -2 -8 9.74 1.39
10 2 -8 10.47 1.51
10 2 -8 10.43 1.63
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10 -2 8 9.38 2.31
-10 -2 -7 6.70 1.14
10 2 -7 5.14 1.00
-10 2 7 0.13 1.67
10 -2 7 0.89 1.92
-10 -2 -6 31.64 2.01
10 2 -6 30.36 2.25
10 2 -6 29.06 3.03
-10 2 6 24.72 2.69
10 -2 6 22.77 2.93
-10 -2 -5 35.68 2.22
10 2 -5 33.06 2.11
10 2 -5 31.91 2.79
-10 2 5 29.67 3.07
10 -2 5 27.24 3.04
-10 -2 -4 67.58 3.38
10 2 -4 67.37 3.06
10 2 -4 72.54 4.44
-10 2 4 64.17 4.35
10 -2 4 54.83 4.80
-10 -2 -3 22.33 1.31
10 2 -3 26.54 1.47
10 2 -3 20.31 2.41
-10 2 3 18.93 2.81
10 -2 3 16.65 2.52
-10 -2 -2 13.39 0.84
-10 -2 -2 12.66 1.92
10 2 -2 10.57 0.88
10 2 -2 14.97 2.41
-10 2 2 12.42 2.43
10 -2 2 11.39 1.75
10 -2 2 6.69 2.02
-10 -2 -1 21.16 0.98
-10 -2 -1 19.89 2.42
10 2 -1 21.69 1.28
10 2 -1 21.17 2.79
10 -2 1 18.41 2.51
10 -2 1 18.71 2.66
10 2 0 6.07 1.39
-10 -2 0 1.15 1.65
10 -2 0 5.15 1.88
10 -2 0 2.41 1.90
10 2 1 20.14 1.11
10 2 1 18.55 2.02
-10 -2 1 14.78 2.29
10 -2 -1 18.38 2.27
10 -2 -1 19.11 2.55
10 2 2 12.51 0.98
10 2 2 9.06 1.51
10 2 2 10.10 1.92
-10 -2 2 12.26 2.04
10 -2 -2 11.36 2.02
10 2 3 24.92 1.60
10 2 3 19.57 2.63
10 2 3 18.21 2.67
-10 -2 3 18.63 2.68
-10 -2 3 18.33 2.44
10 -2 -3 19.76 2.66
10 2 4 72.45 3.45
10 2 4 66.42 4.63
10 2 4 62.93 4.82
-10 -2 4 68.95 4.73
-10 -2 4 58.46 4.25
10 -2 -4 69.27 2.87
10 -2 -4 76.60 3.02
10 -2 -4 60.84 4.45
-10 2 -4 72.93 2.91
-10 2 -4 69.59 2.64
10 2 5 35.81 3.24
10 2 5 30.49 3.29
-10 -2 5 31.95 3.07
-10 -2 5 27.31 3.24
10 -2 -5 33.66 1.92
10 -2 -5 33.84 3.05
-10 2 -5 36.03 1.86
-10 2 -5 36.87 1.83
10 2 6 33.88 3.11
10 2 6 31.20 3.41
-10 -2 6 31.21 3.45
-10 -2 6 28.09 3.12
10 -2 -6 32.44 2.04
10 -2 -6 34.87 3.56
-10 2 -6 34.07 1.96
-10 2 -6 33.19 2.08
10 2 7 2.12 1.49
10 2 7 1.64 1.77
-10 -2 7 7.17 2.05
-10 -2 7 5.22 1.96
10 -2 -7 5.41 0.88
10 -2 -7 3.81 2.03
-10 2 -7 5.01 0.98
-10 2 -7 4.68 0.86
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10 2 8 5.69 1.77
-10 -2 8 5.89 1.92
-10 -2 8 8.65 1.84
10 -2 -8 9.50 1.37
10 -2 -8 7.99 1.78
-10 2 -8 9.26 1.24
10 2 9 107.65 6.23
10 2 9 103.75 7.22
-10 -2 9 112.42 7.69
10 -2 -9 108.27 5.73
10 -2 -9 100.21 6.19
-10 2 -9 115.10 5.64
10 2 10 44.59 4.32
-10 -2 10 46.94 4.62
10 -2 -10 45.11 3.48
10 -2 -10 45.30 3.90
-10 2 -10 47.07 3.19
10 2 11 73.93 6.12
-10 -2 11 69.81 5.26
10 -2 -11 71.83 4.73
-10 2 -11 70.64 4.18
10 2 12 61.52 5.76
-10 -2 12 63.17 6.04
10 -2 -12 68.55 4.48
-10 2 -12 70.32 5.30
10 2 13 39.65 4.88
-10 -2 13 44.70 4.88
10 -2 -13 48.73 3.87
-10 2 -13 55.43 4.20
10 2 14 4.12 2.70
-10 -2 14 6.68 2.70
10 -2 -14 11.11 2.37
-10 2 -14 14.97 2.35
10 2 15 12.65 2.71
-10 -2 15 17.10 3.21
10 -2 -15 15.39 2.63
-10 2 -15 12.77 2.60
10 -2 -16 14.66 2.88
-10 2 -16 16.03 2.61
10 -2 -17 12.31 2.89
-10 2 -17 14.20 2.49
10 -2 -18 12.95 3.14
-10 2 -18 9.36 3.12
10 -2 -19 19.77 3.78
-10 2 -19 21.63 3.63
10 -2 -20 4.16 2.40
-10 2 -20 9.27 2.38
10 -2 -21 3.41 2.65
-10 2 -21 6.52 3.51
10 -2 -22 6.19 3.66
-10 2 -22 6.53 3.14
10 2 23 2.89 3.77
10 -2 -24 12.40 3.67
-10 2 -24 3.02 3.15
-10 -3 -24 4.19 4.06
10 3 -24 -0.13 2.76
-10 -3 -23 0.89 2.54
10 3 -23 0.75 2.51
-10 -3 -22 4.43 2.66
10 3 -22 -2.01 3.14
-10 -3 -21 6.82 2.78
10 3 -21 4.53 3.27
-10 -3 -20 10.09 3.15
10 3 -20 7.05 2.89
-10 -3 -19 -0.25 2.64
10 3 -19 1.38 1.89
-10 -3 -18 8.42 2.89
10 3 -18 5.79 2.14
-10 3 18 9.28 3.39
-10 -3 -17 3.89 1.88
10 3 -17 3.02 2.02
-10 3 17 1.81 1.94
-10 -3 -16 31.87 3.39
10 3 -16 22.81 3.66
-10 3 16 21.05 3.51
-10 3 16 19.94 3.37
-10 3 15 -4.40 2.46
-10 -3 -15 0.00 1.25
10 3 -15 1.01 1.89
10 3 -15 0.62 1.50
-10 3 15 0.63 1.88
-10 -3 -14 69.72 5.27
10 3 -14 68.06 4.67
10 3 -14 67.57 6.12
-10 3 14 69.90 6.01
-10 3 14 56.23 4.91
-10 3 13 4.52 1.81
-10 -3 -13 3.26 1.76
10 3 -13 3.28 1.64
10 3 -13 4.13 1.63
-10 3 13 2.00 1.88
-10 -3 -12 90.34 5.91
10 3 -12 70.80 4.17
10 3 -12 74.19 6.64
-10 3 12 66.81 6.39
-10 3 12 70.77 5.54
-10 -3 -11 58.80 4.16
10 3 -11 55.20 4.52
-10 3 11 56.88 4.76
-10 -3 -10 34.83 2.65
10 3 -10 30.13 2.89
-10 3 10 23.89 3.08
-10 -3 -9 29.46 2.28
10 3 -9 28.13 2.89
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-10 -3 -8 63.98 3.80
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-10 3 8 55.68 4.74
-10 -3 -7 34.51 2.52
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-10 3 7 35.28 3.71
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-10 -3 -6 18.33 1.62
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10 -3 6 13.02 2.30
-10 -3 -5 46.73 2.82
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10 3 -5 46.59 4.04
-10 3 5 37.30 3.45
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-10 -3 -4 3.61 0.96
10 3 -4 4.03 0.86
10 3 -4 2.28 1.39
-10 3 4 3.84 1.79
10 -3 4 4.30 1.64
-10 -3 -3 282.13 10.77
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10 3 -3 264.26 12.67
-10 3 3 241.02 12.43
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-10 -3 -2 6.12 0.84
-10 -3 -2 6.11 1.91
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-10 -3 -1 134.01 5.09
-10 -3 -1 108.63 5.97
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10 3 -1 116.40 6.97
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-10 -3 0 63.32 2.80
-10 -3 0 50.69 3.81
10 -3 0 58.16 4.14
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10 3 1 127.83 7.20
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10 -3 -1 124.98 7.49
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-10 -3 2 5.75 2.04
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10 -3 -2 3.19 1.91
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10 3 3 264.30 13.58
10 3 3 254.73 14.96
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-10 -3 3 251.49 11.82
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-10 3 -4 4.13 0.49
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-10 -3 5 44.00 3.51
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10 -3 -5 39.52 3.69
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-10 -3 6 9.00 2.61
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10 -3 -6 12.60 2.54
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-10 -3 7 29.22 3.28
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10 3 8 53.45 4.10
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10 -3 -8 59.05 3.94
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10 -3 -9 27.73 2.91
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10 -3 -10 29.38 2.90
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10 -3 -11 51.21 4.02
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-10 -3 12 57.24 5.42
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-10 3 -12 79.93 4.92
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10 -3 -18 3.01 1.76
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10 -3 -19 1.26 1.76
-10 3 -19 0.25 2.74
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-10 -4 -20 0.25 3.15
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-10 -4 -16 6.15 2.01
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10 -5 3 27.14 3.41
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10 5 -2 47.13 3.19
10 5 -2 49.87 3.91
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10 -5 2 41.65 3.78
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-10 -5 -1 139.87 7.46
10 5 -1 148.61 7.58
10 5 -1 145.04 7.31
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10 -5 1 137.06 8.67
10 5 0 53.27 3.28
10 5 0 53.31 4.03
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-10 -5 0 48.89 4.34
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10 -5 0 45.75 3.77
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10 5 1 134.95 7.94
-10 -5 1 145.18 7.14
-10 -5 1 139.15 8.44
-10 -5 1 127.84 7.51
10 -5 -1 158.58 5.66
10 -5 -1 129.43 6.90
10 -5 -1 127.11 8.44
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10 5 2 43.18 2.80
10 5 2 40.92 3.65
-10 -5 2 42.80 2.79
-10 -5 2 42.68 3.72
-10 -5 2 44.14 3.46
10 -5 -2 44.47 2.25
10 -5 -2 37.25 3.51
10 -5 -2 39.83 3.79
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10 5 3 32.25 2.54
10 5 3 35.84 3.27
-10 -5 3 30.58 3.08
-10 -5 3 27.82 2.96
10 -5 -3 34.19 1.85
10 -5 -3 33.19 3.14
10 -5 -3 30.73 3.30
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10 5 4 11.35 1.51
10 5 4 10.92 1.63
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-10 -5 4 13.22 2.20
10 -5 -4 11.04 1.23
10 -5 -4 9.08 1.77
-10 5 -4 10.93 1.08
10 5 5 12.65 1.63
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-10 -5 5 19.48 2.71
-10 -5 5 12.52 2.61
10 -5 -5 15.19 1.37
10 -5 -5 8.73 2.02
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10 -5 -6 46.83 3.04
10 -5 -6 41.86 3.81
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10 5 7 52.80 4.69
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10 -5 -7 51.34 3.32
10 -5 -7 50.57 4.58
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10 -5 -8 44.51 3.20
10 -5 -8 36.22 3.56
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10 -5 -9 11.47 1.66
10 -5 -9 6.98 1.90
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10 5 10 70.27 4.97
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10 -5 -10 76.49 4.69
10 -5 -10 69.18 5.19
-10 5 -10 82.12 4.75
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10 -5 -11 6.81 1.51
10 -5 -11 6.55 2.14
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10 -5 -12 152.78 9.93
10 -5 -12 150.23 8.90
-10 5 -12 164.56 7.95
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10 5 13 18.16 3.05
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10 5 13 13.59 2.77
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10 -5 -13 12.77 2.00
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10 -5 -14 9.25 2.00
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10 5 15 1.39 1.89
10 -5 -15 3.62 1.75
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10 -5 -16 1.25 2.00
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10 -5 -17 1.87 1.75
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10 -5 -18 2.25 2.50
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10 -5 -19 6.75 3.12
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10 -5 -20 -2.63 2.00
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10 -5 -21 3.26 2.63
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10 -5 -22 7.65 3.01
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10 -5 -23 3.77 2.76
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10 -5 -24 1.51 4.15
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10 6 -19 9.39 3.58
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-10 -6 -18 4.40 2.89
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-10 -6 -16 5.15 2.14
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-10 -6 -15 12.58 3.02
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-10 -6 -14 22.54 3.27
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-10 -6 -13 31.77 3.40
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-10 -6 -12 18.17 2.52
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10 6 -11 12.50 2.50
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10 -6 5 33.21 3.58
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10 -6 2 18.37 2.52
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10 6 -1 16.19 1.61
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10 -6 0 160.44 6.15
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10 -6 -1 19.05 1.38
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10 -6 -2 19.76 1.37
10 -6 -2 18.16 2.38
10 -6 -2 19.15 2.65
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10 -6 -3 5.66 0.98
10 -6 -3 6.77 1.76
10 -6 -3 7.72 1.90
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10 -6 -4 101.06 4.55
10 -6 -4 94.45 6.16
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10 -6 -5 34.86 2.48
10 -6 -5 36.84 3.53
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10 -6 -6 105.29 5.66
10 -6 -6 106.20 6.58
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10 -6 -7 11.57 1.53
10 -6 -7 7.23 1.90
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10 -6 -8 16.74 1.79
10 -6 -8 12.19 2.16
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10 -6 -9 22.75 2.30
10 -6 -9 21.32 2.92
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10 -6 -10 27.27 2.93
10 -6 -10 24.43 3.54
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10 -6 -11 10.53 1.65
10 -6 -11 9.33 2.02
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10 -6 -12 11.24 2.15
10 -6 -12 11.54 2.51
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10 -6 -13 25.53 3.02
10 -6 -13 27.46 3.25
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10 -6 -14 15.55 2.76
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10 -6 -15 8.63 2.00
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10 -6 -16 3.37 2.37
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10 -6 -17 19.22 3.12
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10 -6 -18 3.37 2.62
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10 -6 -19 8.86 2.75
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10 -6 -20 3.50 2.37
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10 -7 -12 17.34 3.27
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10 -7 -18 2.87 2.25
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10 -8 0 9.01 1.38
10 -8 0 5.75 2.50
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10 8 1 46.03 4.12
-10 -8 1 46.96 3.49
-10 -8 1 42.75 4.11
-10 -8 1 44.79 3.56
10 -8 -1 47.38 2.62
10 -8 -1 46.63 4.00
-10 8 -1 50.86 3.73
10 8 2 73.49 6.28
-10 -8 2 77.74 4.58
-10 -8 2 74.86 6.06
-10 -8 2 68.74 4.75
10 -8 -2 68.73 4.21
10 -8 -2 58.25 5.14
-10 8 -2 78.78 4.06
10 8 3 88.54 6.06
-10 -8 3 82.04 5.19
-10 -8 3 88.29 6.60
-10 -8 3 85.57 5.17
10 -8 -3 69.84 4.81
10 -8 -3 73.68 5.01
10 -8 -3 83.73 6.04
-10 8 -3 89.71 5.23
10 8 4 13.94 2.15
10 8 4 16.60 1.87
-10 -8 4 17.95 1.81
-10 -8 4 10.76 2.85
10 -8 -4 16.87 1.85
10 -8 -4 13.90 2.76
10 -8 -4 14.27 2.78
-10 8 -4 16.54 1.81
10 8 5 2.79 1.27
10 8 5 6.61 1.50
-10 -8 5 2.77 1.08
-10 -8 5 0.91 1.82
10 -8 -5 4.46 1.24
10 -8 -5 5.02 1.88
-10 8 -5 5.54 1.32
10 8 6 10.27 2.03
10 8 6 13.47 2.00
-10 -8 6 9.37 2.47
10 -8 -6 10.62 1.37
10 -8 -6 9.95 2.14
-10 8 -6 11.70 1.81
10 8 7 42.38 3.67
10 8 7 51.48 3.62
-10 -8 7 42.49 4.82
10 -8 -7 43.75 3.53
10 -8 -7 42.58 4.04
-10 8 -7 46.55 3.87
10 8 8 45.41 4.16
10 8 8 48.84 3.62
-10 -8 8 36.14 4.44
10 -8 -8 48.76 3.81
10 -8 -8 37.74 4.94
-10 8 -8 49.00 3.76
10 8 9 21.62 3.02
10 8 9 21.67 2.37
-10 -8 9 21.41 3.39
10 -8 -9 23.21 2.55
10 -8 -9 12.93 2.41
-10 8 -9 23.60 2.92
10 8 10 16.67 2.13
10 8 10 15.81 2.37
-10 -8 10 16.98 3.13
10 -8 -10 15.19 2.17
10 -8 -10 13.93 2.79
-10 8 -10 18.17 2.44
10 8 11 37.85 4.37
10 8 11 43.05 3.74
10 -8 -11 38.62 3.44
10 -8 -11 34.24 3.79
-10 8 -11 42.52 4.03
10 8 12 28.14 3.74
10 8 12 27.24 2.86
10 8 12 19.31 3.01
10 -8 -12 28.98 3.18
10 -8 -12 29.31 3.52
-10 8 -12 25.70 3.18
10 8 13 22.51 2.86
10 -8 -13 13.43 2.28
10 -8 -13 14.02 2.50
-10 8 -13 18.87 3.19
10 8 14 7.71 1.74
10 8 14 3.12 2.12
10 -8 -14 7.95 2.40
10 8 15 8.71 1.87
10 8 15 7.11 1.99
10 -8 -15 10.19 2.64
10 8 16 5.60 1.62
10 -8 -16 2.01 1.63
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10 8 17 4.36 1.49
10 -8 -17 1.88 1.88
-10 8 -17 5.53 2.28
10 8 18 34.16 2.87
10 -8 -18 33.73 4.75
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10 -8 -19 3.12 2.25
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10 -8 -20 17.59 4.24
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10 -8 -21 2.74 2.62
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10 -8 -22 3.24 2.87
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-10 -9 -19 2.00 2.38
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-10 -9 -16 4.65 2.89
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10 9 -11 26.59 3.60
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10 9 -10 9.06 2.36
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10 9 -9 20.58 2.85
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10 9 -6 1.11 1.60
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-10 -9 -2 22.12 2.38
10 9 -2 26.45 3.31
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10 -9 2 26.10 2.37
10 -9 2 23.90 3.27
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-10 -9 -1 4.52 2.01
10 9 -1 3.56 1.23
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10 -9 1 3.75 1.25
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10 -9 -1 1.74 1.12
10 -9 -1 3.99 1.87
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10 -9 -2 24.02 2.35
10 -9 -2 20.75 2.87
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10 -9 -3 7.03 1.60
10 -9 -3 11.54 2.63
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10 -9 -4 6.54 1.48
10 -9 -4 5.63 2.25
10 -9 -4 8.44 2.14
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10 -9 -5 1.24 1.11
10 -9 -5 -1.00 2.00
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10 -9 -6 1.62 1.00
10 -9 -6 1.00 1.26
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10 -9 -7 18.48 2.39
10 -9 -7 17.39 3.03
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10 9 8 10.11 2.40
10 9 8 12.31 2.11
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10 -9 -8 7.22 1.65
10 -9 -8 8.72 2.53
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10 -9 -9 20.10 2.67
10 -9 -9 23.56 2.91
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10 9 10 10.32 2.39
10 9 10 9.45 1.74
10 -9 -10 7.27 2.29
10 -9 -10 5.70 2.41
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10 9 11 28.49 3.77
10 9 11 32.95 3.48
10 -9 -11 37.10 3.95
10 -9 -11 26.17 3.29
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10 9 12 31.09 2.99
10 -9 -12 21.38 3.44
10 -9 -12 23.30 3.27
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10 -9 -13 26.40 3.43
10 -9 -13 19.43 2.76
10 9 14 25.02 2.86
10 -9 -14 25.17 3.79
10 -9 -14 22.95 3.49
10 9 15 48.95 4.49
10 9 15 42.65 4.24
10 -9 -15 46.64 5.55
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10 -9 -16 0.75 1.76
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10 -9 -17 -3.13 2.76
10 -9 -18 18.76 3.38
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10 -9 -19 2.00 2.00
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10 -9 -20 7.86 2.87
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10 -9 -21 4.98 3.74
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10 -9 -22 9.09 3.36
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10 10 -11 9.68 2.73
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-10 -10 -5 31.69 3.16
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-10 -10 -4 14.24 2.12
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-10 -10 -2 13.45 2.79
-10 -10 -2 14.47 2.37
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-10 -10 -1 42.11 3.64
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10 -10 0 24.10 2.37
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10 -10 -1 40.68 3.11
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-10 -10 2 12.84 2.70
10 -10 -2 14.74 1.98
10 -10 -2 16.34 3.24
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10 -10 -3 52.14 4.08
10 -10 -3 43.66 4.13
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10 -10 -5 31.24 3.10
10 -10 -5 21.00 3.00
10 -10 -5 28.41 3.41
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10 -10 -8 13.77 2.27
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10 -10 -10 9.04 1.78
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10 -10 -20 6.48 2.74
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-10 -11 -11 43.32 4.51
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10 11 -1 24.45 3.44
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10 -11 0 40.30 3.50
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10 -11 -2 22.57 2.48
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10 -11 -3 1.11 1.36
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10 -11 -5 61.26 5.17
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10 -11 -6 2.25 1.25
10 -11 -6 3.63 1.75
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10 -11 -7 26.85 3.51
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10 -11 -8 8.70 2.27
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10 -11 -12 7.32 2.02
10 -11 -13 28.96 4.32
10 -11 -13 21.23 3.39
10 -11 -14 6.21 2.28
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10 12 -18 7.12 4.25
10 12 -17 3.63 3.00
10 12 -16 6.76 3.26
10 12 -15 17.54 3.89
10 12 -14 14.17 3.39
10 12 -13 13.41 3.01
10 12 -12 26.43 3.63
10 12 -11 38.38 4.63
10 12 -10 16.71 2.87
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-10 -12 -4 14.96 2.39
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-10 -12 -1 1.66 2.42
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10 -12 1 2.75 2.25
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10 -12 -1 4.60 1.86
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10 -12 -2 6.21 1.86
10 -12 -2 6.34 2.24
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10 -12 -3 7.60 2.12
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10 -12 -4 23.20 2.85
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10 -12 -5 1.62 1.50
10 -12 -5 -0.25 1.64
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-10 -12 6 5.37 2.75
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13 -1 6 1.52 2.66
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13 -1 5 39.12 4.01
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13 -1 4 15.04 2.88
13 -1 4 11.42 2.79
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13 -1 3 106.70 7.90
13 -1 3 112.78 8.39
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13 -1 1 93.10 6.66
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13 -1 -2 14.01 2.53
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13 1 3 99.92 8.68
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13 -1 -3 122.88 8.35
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13 1 4 12.48 2.55
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13 -1 -4 18.47 2.91
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13 -1 -9 46.53 4.91
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13 -1 -21 1.25 2.25
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13 -2 5 5.15 2.51
13 -2 5 3.80 2.91
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13 -14 -7 2.12 2.12
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13 14 10 11.07 3.40
13 14 11 -0.76 2.14
13 14 12 0.76 2.14
13 15 -11 13.75 4.71
13 15 -10 3.70 3.09
13 15 -9 0.00 3.69
13 15 -8 3.55 3.43
13 15 -7 12.44 3.66
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13 -15 -6 -0.37 2.37
-13 -15 7 11.61 4.83
13 -15 -7 10.35 4.12
13 15 8 3.13 3.38
13 15 9 3.26 3.76
13 15 10 2.39 3.52
13 16 -9 6.78 4.31
13 16 -8 4.05 3.93
13 16 -7 -1.71 2.57
13 16 -6 3.89 3.89
13 16 -5 8.85 2.67
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13 -16 -5 -0.87 2.98
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13 -17 -5 9.43 3.60
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14 -1 7 5.03 2.26
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14 -1 6 7.54 2.14
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-14 1 5 39.33 4.76
14 -1 5 42.06 4.27
14 1 -4 3.91 2.65
-14 1 4 3.47 1.93
14 -1 4 2.26 1.63
14 1 -3 31.29 3.79
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14 -1 3 24.85 3.39
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14 -1 2 3.52 1.88
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14 -1 1 25.02 4.02
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14 -1 -1 20.66 3.15
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14 -1 -2 0.63 2.40
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14 -1 -3 35.10 4.04
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14 -1 -4 1.89 2.78
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14 -1 -6 7.32 3.28
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14 -1 -12 13.14 2.13
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14 -1 -14 4.72 1.49
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14 -1 -15 0.99 1.74
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14 -1 -16 14.27 2.85
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14 2 -18 4.45 2.47
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14 2 -17 6.41 1.97
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14 2 -16 1.60 2.34
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14 2 -15 18.91 2.95
-14 2 15 14.13 4.11
-14 -2 -14 3.57 2.17
14 2 -14 2.45 1.35
-14 2 14 8.86 2.83
-14 -2 -13 15.38 2.80
14 2 -13 12.72 2.20
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-14 -2 -12 4.81 1.52
14 2 -12 4.39 1.22
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14 2 -11 4.14 1.10
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14 2 -10 10.70 1.46
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14 2 -9 13.98 1.82
14 2 -9 17.14 2.11
-14 2 9 15.91 3.98
-14 -2 -8 29.27 2.53
14 2 -8 25.30 2.56
14 2 -8 27.56 2.46
-14 2 8 22.33 3.85
14 -2 8 27.45 3.80
-14 -2 -7 8.95 1.07
14 2 -7 5.01 0.86
14 2 -7 7.25 0.98
14 2 -7 10.04 3.26
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14 -2 7 14.52 2.40
-14 -2 -6 42.90 2.18
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14 2 -6 37.82 2.27
14 2 -6 37.95 4.40
-14 2 6 34.82 3.98
14 -2 6 36.78 4.41
14 2 -5 2.77 1.76
-14 2 5 1.80 2.06
14 -2 5 2.26 1.89
-14 2 4 96.05 6.57
14 -2 4 97.38 7.79
14 2 -3 -0.13 1.76
14 -2 3 7.28 3.39
14 2 -2 59.60 6.05
14 -2 2 59.91 5.65
14 2 -1 8.56 3.02
14 -2 1 12.82 2.89
14 2 0 16.87 3.02
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14 -2 0 13.33 2.39
14 2 1 12.83 2.52
-14 -2 1 9.35 3.08
14 -2 -1 8.94 3.02
14 2 2 58.29 5.15
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14 -2 -2 59.37 5.42
14 2 3 0.63 2.38
-14 -2 3 1.79 2.69
14 -2 -3 0.88 2.52
14 2 4 99.89 7.52
-14 -2 4 93.77 7.70
14 -2 -4 109.49 8.21
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14 -2 -5 3.03 2.78
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14 -2 -6 30.18 3.92
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14 -2 -7 7.95 3.15
14 2 8 28.76 4.00
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14 -2 -8 24.50 1.64
14 -2 -8 24.62 1.64
14 -2 -8 18.77 3.53
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14 -2 -9 15.06 1.80
14 -2 -9 15.00 1.67
14 -2 -9 17.60 3.39
-14 2 -9 19.30 1.65
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14 2 10 14.77 3.38
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14 -2 -10 7.07 1.29
14 -2 -10 5.52 2.38
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14 2 11 7.01 2.38
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14 -2 -11 7.91 1.53
14 -2 -11 8.88 2.50
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14 2 12 9.53 2.76
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14 -2 -12 6.84 1.52
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14 2 13 19.21 3.39
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14 -2 -13 18.52 2.52
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14 2 14 2.77 2.26
-14 -2 14 5.22 2.74
14 -2 -14 0.50 1.38
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14 2 15 20.92 3.91
-14 -2 15 14.50 4.57
14 -2 -15 16.76 3.25
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14 2 16 2.02 2.15
-14 -2 16 3.66 3.40
-14 2 -16 5.52 2.31
14 2 17 10.25 3.92
-14 -2 17 16.87 4.71
-14 2 -17 8.62 2.44
14 2 18 5.32 2.79
-14 -2 18 3.53 3.14
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14 2 19 5.33 2.79
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14 2 20 0.76 3.31
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-14 3 12 14.33 3.20
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-14 -3 -9 5.12 1.34
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14 3 -9 3.59 1.24
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14 3 -8 18.32 2.09
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14 3 -7 18.92 1.84
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14 -3 6 -0.38 1.90
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14 -3 0 6.16 2.14
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-14 -3 2 21.99 3.32
14 -3 -2 25.19 3.90
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14 -3 -8 17.30 1.49
14 -3 -8 19.30 1.54
14 -3 -8 15.64 3.40
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14 -3 -9 4.98 1.15
14 -3 -9 4.78 2.89
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-14 -3 10 17.31 3.64
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14 -3 -10 26.74 4.39
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14 -3 -11 23.39 2.70
14 -3 -11 15.02 3.38
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14 -4 4 3.78 2.77
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18 3 -11 -0.64 2.83
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18 -3 -3 3.65 3.52
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18 3 6 10.78 4.26
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18 -3 -6 14.67 4.51
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18 -3 -7 4.76 3.00
18 3 8 13.80 3.39
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18 -4 -8 16.76 4.50
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18 -4 -9 2.00 4.12
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18 5 -5 1.53 2.92
18 5 -4 26.52 5.58
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18 -5 2 4.30 4.42
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18 -5 -1 4.28 4.28
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18 -6 -5 10.67 4.27
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18 -6 -6 9.40 3.51
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18 -6 -7 1.00 3.01
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18 -7 -7 -0.88 3.01
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18 -8 -1 13.47 5.29
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18 -8 -2 1.13 3.27
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19 0 1 4.28 4.40
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19 1 -4 11.37 4.80
19 1 -3 -2.50 4.13
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19 1 -2 -0.38 4.38
19 -1 2 9.33 3.53
19 1 -1 -3.51 4.14
19 -1 1 6.30 3.40
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19 -1 0 26.54 5.16
19 1 1 2.01 3.14
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19 1 5 0.00 4.41
19 1 6 30.88 6.55
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19 3 8 11.31 5.02
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19 5 2 1.87 3.36
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19 6 0 -0.12 3.10
19 6 1 -4.47 4.22
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k10131.res created by SHELXL-2014/7
TITL k10131 in P2(1)2(1)2(1)
CELL 0.71073 15.3879 17.8733 22.2895 90.000 90.000 90.000
ZERR 4 0.0002 0.0005 0.0006 0.0000 0.0000 0.0000
LATT -1
SYMM 1/2 - X, - Y, 1/2 + Z
SYMM 1/2 + X, 1/2 - Y, - Z
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H F O S Mo N Cl
UNIT 180 300 48 32 16 4 8 12
TEMP -123
SIZE 0.15, 0.12, 0.10
ACTA
BOND $H
EQIV $1 x+1/2, -y+3/2, -z+1
HTAB O6 O3_$1
HTAB O8 O4
FMAP 2
PLAN 20
CONF
L.S. 12
SIMU 0.01 C8 F10 F11 F12 F10A F11A F12A
SIMU 0.01 C7 F7 F8 F9 F7A F8A F9A
SADI 0.005 C7 F7 C7 F8 C7 F9 C7 F7A C7 F8A C7 F9A
SADI 0.005 F7A F8A F8A F9A F9A F7A F7 F8 F8 F9 F9 F7
EADP C36 C36B
SIMU 0.01 N2 > C36B
WGHT 0.040700 1.669700
FVAR 0.12656 0.50223 0.57743 0.67552
MO1 6 0.539595 0.439456 0.510366 11.00000 0.02728 0.02494 =
0.02530 -0.00077 0.00003 0.00135
S1 5 0.665904 0.463800 0.456427 11.00000 0.03106 0.03728 =
0.02870 -0.00218 0.00408 -0.00018
S2 5 0.526652 0.343328 0.440268 11.00000 0.03804 0.03212 =
0.03082 -0.00574 0.00006 -0.00026
S3 5 0.475714 0.350616 0.573545 11.00000 0.03648 0.03385 =
0.03154 0.00319 0.00151 -0.00403
S4 5 0.633079 0.452376 0.592056 11.00000 0.03725 0.03388 =
0.02545 0.00127 -0.00405 -0.00243
F1 3 0.809747 0.362984 0.362064 11.00000 0.04923 0.07187 =
0.06933 0.00210 0.01956 0.02287
F2 3 0.726122 0.412739 0.295829 11.00000 0.07667 0.07584 =
0.02933 -0.00100 0.01480 -0.00212
F3 3 0.787598 0.480876 0.362853 11.00000 0.05726 0.06461 =
0.05555 -0.00712 0.02564 -0.00974
F4 3 0.681699 0.270156 0.319265 11.00000 0.07331 0.05058 =
0.04925 -0.01285 0.01623 0.01618
F5 3 0.567422 0.326893 0.288192 11.00000 0.09788 0.05830 =
0.02562 -0.00377 -0.01602 0.00938
F6 3 0.556651 0.235841 0.349881 11.00000 0.07601 0.03657 =
0.03953 -0.01342 -0.00077 -0.00279
PART 1
F7 3 0.432411 0.250981 0.665892 31.00000 0.11201 0.08685 =
0.07481 0.04416 -0.02447 -0.07270
F8 3 0.556020 0.251507 0.708213 31.00000 0.07676 0.02577 =
0.08293 0.02420 0.01323 -0.00201
F9 3 0.458350 0.328000 0.737563 31.00000 0.06833 0.06800 =
0.06278 0.00963 0.04609 0.00910
PART 2
F7A 3 0.406575 0.288021 0.678716 -31.00000 0.06777 0.05223 =
0.06304 0.01341 0.01877 -0.00723
F8A 3 0.526865 0.229993 0.693111 -31.00000 0.09363 0.01243 =
0.07666 0.00775 0.04074 -0.00823
F9A 3 0.496200 0.328316 0.743621 -31.00000 0.05219 0.07160 =
0.03789 0.01269 0.02909 0.00116
PART 1
F10 3 0.616246 0.378612 0.754575 21.00000 0.11109 0.11280 =
0.02625 0.01466 -0.00507 -0.03759
F11 3 0.724426 0.349731 0.699401 21.00000 0.08917 0.08541 =
0.06250 -0.03472 -0.04294 0.05080
F12 3 0.691962 0.461863 0.715005 21.00000 0.10210 0.03609 =
0.04526 0.00433 -0.03524 -0.01395
PART 2
F10A 3 0.626664 0.441172 0.747196 -21.00000 0.13927 0.07415 =
0.03824 -0.02114 -0.02785 0.02727
F11A 3 0.663709 0.329715 0.731595 -21.00000 0.07735 0.05791 =
0.04281 0.01859 -0.02297 0.01405
F12A 3 0.735767 0.417624 0.692669 -21.00000 0.07469 0.12739 =
0.04871 0.03331 -0.02699 -0.03926
PART 0
O1 4 0.410612 0.463392 0.485544 11.00000 0.03028 0.02422 =
0.03935 -0.00433 -0.00417 0.00298
O2 4 0.527643 0.558465 0.512305 11.00000 0.02706 0.02529 =
0.03657 -0.00185 -0.00351 0.00002
O3 4 0.309606 0.549893 0.469337 11.00000 0.02506 0.03325 =
0.04328 0.00365 -0.00277 0.00385
O4 4 0.439543 0.655211 0.494253 11.00000 0.03673 0.02468 =
0.07426 0.00324 -0.00658 0.00015
C1 1 0.671736 0.403481 0.394702 11.00000 0.03954 0.03920 =
0.02181 0.00168 -0.00006 0.01009
C2 1 0.610278 0.350138 0.388883 11.00000 0.03338 0.03137 =
0.02923 0.00147 -0.00425 0.00896
C3 1 0.748372 0.414435 0.354021 11.00000 0.04628 0.05899 =
0.03881 -0.00236 0.01451 0.00776
C4 1 0.603661 0.296257 0.337352 11.00000 0.05584 0.03984 =
0.03107 -0.00273 0.00350 0.00843
C5 1 0.528800 0.350264 0.642172 11.00000 0.04156 0.03409 =
0.02669 0.00028 0.00539 0.00611
C6 1 0.599733 0.393819 0.650401 11.00000 0.03945 0.03524 =
0.02583 -0.00316 -0.00118 0.00799
C7 1 0.492412 0.297731 0.688370 11.00000 0.06580 0.05050 =
0.03894 0.00943 0.00728 -0.00393
C8 1 0.656888 0.395777 0.705007 11.00000 0.05856 0.04573 =
0.03116 0.00495 -0.00234 0.00163
C9 1 0.383828 0.530899 0.482834 11.00000 0.02905 0.02944 =
0.02600 0.00307 0.00304 0.00171
C10 1 0.455150 0.587561 0.497425 11.00000 0.03172 0.02843 =
0.03133 -0.00091 0.00462 0.00220
O5 4 0.603130 0.924471 0.477278 11.00000 0.05279 0.03743 =
0.13135 0.01399 -0.01462 0.00114
O6 4 0.708842 0.840908 0.492651 11.00000 0.04174 0.03616 =
0.06792 0.00570 -0.01313 -0.00880
H6O 2 0.747818 0.873992 0.504204 11.00000 0.07122
O7 4 0.540365 0.784654 0.417597 11.00000 0.06696 0.08207 =
0.04888 0.00629 -0.01745 -0.02410
O8 4 0.558736 0.754376 0.513674 11.00000 0.05426 0.03979 =
0.05469 0.01623 -0.01270 -0.01888
H8O 2 0.521396 0.720096 0.509494 11.00000 0.09165
C11 1 0.629688 0.862307 0.479563 11.00000 0.03970 0.04227 =
0.04144 0.01223 -0.00498 -0.00351
C12 1 0.571574 0.795612 0.466037 11.00000 0.03616 0.03585 =
0.04549 0.00496 -0.00361 0.00083
N1 7 0.240602 0.171732 0.879812 11.00000 0.03940 0.03667 =
0.02308 0.00416 -0.00281 0.00291
C13 1 0.151162 0.152486 0.855454 11.00000 0.03656 0.04801 =
0.03642 -0.00035 -0.00432 0.00072
AFIX 23
H13A 2 0.107742 0.183393 0.876901 11.00000 -1.20000
H13B 2 0.149211 0.167061 0.812625 11.00000 -1.20000
AFIX 0
C14 1 0.124019 0.071914 0.860272 11.00000 0.04189 0.04971 =
0.04345 0.00013 -0.00349 -0.00537
AFIX 23
H14A 2 0.117192 0.058538 0.903115 11.00000 -1.20000
H14B 2 0.170137 0.039740 0.843142 11.00000 -1.20000
AFIX 0
C15 1 0.039995 0.057229 0.827879 11.00000 0.06009 0.06585 =
0.05655 0.00358 -0.01050 -0.02260
AFIX 23
H15A 2 -0.004133 0.092964 0.842830 11.00000 -1.20000
H15B 2 0.048853 0.067691 0.784693 11.00000 -1.20000
AFIX 0
C16 1 0.004362 -0.020471 0.834118 11.00000 0.07679 0.08064 =
0.06770 -0.00552 -0.00141 -0.03149
AFIX 33
H16A 2 -0.050119 -0.024501 0.811579 11.00000 -1.50000
H16B 2 0.046519 -0.056514 0.818284 11.00000 -1.50000
H16C 2 -0.006603 -0.031176 0.876569 11.00000 -1.50000
AFIX 0
C17 1 0.309097 0.135804 0.840564 11.00000 0.04500 0.03733 =
0.02965 -0.00063 0.00484 -0.00042
AFIX 23
H17A 2 0.300705 0.080930 0.842295 11.00000 -1.20000
H17B 2 0.298169 0.151506 0.798644 11.00000 -1.20000
AFIX 0
C18 1 0.402923 0.151992 0.854795 11.00000 0.04829 0.04031 =
0.04168 0.00693 0.00128 0.00107
AFIX 23
H18A 2 0.416873 0.133327 0.895489 11.00000 -1.20000
H18B 2 0.412935 0.206702 0.854193 11.00000 -1.20000
AFIX 0
C19 1 0.461167 0.114640 0.809474 11.00000 0.04816 0.04756 =
0.04880 0.00532 0.01638 -0.00430
AFIX 23
H19A 2 0.448467 0.135618 0.769313 11.00000 -1.20000
H19B 2 0.447212 0.060589 0.808304 11.00000 -1.20000
AFIX 0
C20 1 0.557089 0.123679 0.822130 11.00000 0.04913 0.10114 =
0.06797 0.00453 0.00845 0.00710
AFIX 33
H20A 2 0.590715 0.098062 0.790949 11.00000 -1.50000
H20B 2 0.572003 0.176985 0.822300 11.00000 -1.50000
H20C 2 0.570746 0.101853 0.861345 11.00000 -1.50000
AFIX 0
C21 1 0.250416 0.144625 0.944273 11.00000 0.04652 0.03988 =
0.03049 -0.00003 -0.00193 0.00428
AFIX 23
H21A 2 0.248570 0.089258 0.944145 11.00000 -1.20000
H21B 2 0.308641 0.159657 0.958822 11.00000 -1.20000
AFIX 0
C22 1 0.183581 0.172526 0.988596 11.00000 0.05295 0.04781 =
0.03602 0.00429 0.00137 0.00254
AFIX 23
H22A 2 0.178355 0.227544 0.984941 11.00000 -1.20000
H22B 2 0.126359 0.150334 0.978823 11.00000 -1.20000
AFIX 0
C23 1 0.207219 0.152923 1.051929 11.00000 0.08610 0.08535 =
0.04051 0.01447 0.01703 0.03670
AFIX 23
H23A 2 0.268661 0.166772 1.059009 11.00000 -1.20000
H23B 2 0.202129 0.098096 1.057176 11.00000 -1.20000
AFIX 0
C24 1 0.151230 0.191208 1.098157 11.00000 0.10667 0.12313 =
0.04018 0.00203 0.01240 0.05091
AFIX 33
H24A 2 0.169910 0.176124 1.138412 11.00000 -1.50000
H24B 2 0.156986 0.245565 1.093974 11.00000 -1.50000
H24C 2 0.090395 0.176827 1.092139 11.00000 -1.50000
AFIX 0
C25 1 0.250525 0.256715 0.880083 11.00000 0.04333 0.03620 =
0.03542 0.00028 -0.00559 0.00398
AFIX 23
H25A 2 0.200932 0.277911 0.902703 11.00000 -1.20000
H25B 2 0.303941 0.268995 0.902796 11.00000 -1.20000
AFIX 0
C26 1 0.255270 0.296396 0.820595 11.00000 0.04244 0.04094 =
0.03451 0.00280 -0.00295 0.00327
AFIX 23
H26A 2 0.202151 0.285641 0.797068 11.00000 -1.20000
H26B 2 0.305919 0.277770 0.797637 11.00000 -1.20000
AFIX 0
C27 1 0.263681 0.379623 0.829853 11.00000 0.06910 0.03651 =
0.04946 0.00000 0.00211 -0.00403
AFIX 23
H27A 2 0.214536 0.396993 0.854906 11.00000 -1.20000
H27B 2 0.317977 0.389702 0.852266 11.00000 -1.20000
AFIX 0
C28 1 0.264858 0.424167 0.772746 11.00000 0.08418 0.04062 =
0.05939 0.00870 0.00258 0.00642
AFIX 33
H28A 2 0.270437 0.477484 0.782254 11.00000 -1.50000
H28B 2 0.314244 0.408395 0.748033 11.00000 -1.50000
H28C 2 0.210661 0.415696 0.750677 11.00000 -1.50000
AFIX 0
PART 1 41
SAME 0.005 N1 C13 > C16 C25 > C28
N2 7 0.714766 0.162251 0.560001 41.00000 0.03368 0.04413 =
0.04238 0.00529 0.00878 0.01430
C29 1 0.622678 0.146069 0.581165 41.00000 0.03267 0.05898 =
0.04871 -0.00050 0.00683 0.01270
AFIX 23
H29A 2 0.612391 0.173821 0.618942 41.00000 -1.20000
H29B 2 0.581501 0.165639 0.550860 41.00000 -1.20000
AFIX 0
C30 1 0.602677 0.064940 0.591760 41.00000 0.03821 0.06960 =
0.06946 0.00273 0.00801 0.00018
AFIX 23
H30A 2 0.651169 0.042390 0.614675 41.00000 -1.20000
H30B 2 0.599639 0.039178 0.552497 41.00000 -1.20000
AFIX 0
C31 1 0.519280 0.050949 0.625165 41.00000 0.04377 0.08542 =
0.07536 0.01717 0.01152 0.00536
AFIX 23
H31A 2 0.471187 0.077101 0.604414 41.00000 -1.20000
H31B 2 0.524149 0.072088 0.666081 41.00000 -1.20000
AFIX 0
C32 1 0.497760 -0.032086 0.629633 41.00000 0.05868 0.12881 =
0.09042 0.01117 0.02091 -0.02532
AFIX 33
H32A 2 0.443145 -0.038517 0.651653 41.00000 -1.50000
H32B 2 0.491670 -0.053063 0.589230 41.00000 -1.50000
H32C 2 0.544626 -0.058076 0.650891 41.00000 -1.50000
AFIX 0
C33 1 0.724273 0.247411 0.553874 41.00000 0.05514 0.04807 =
0.05234 0.00139 0.01404 0.01825
AFIX 23
H33A 2 0.674714 0.266321 0.529954 41.00000 -1.20000
H33B 2 0.719721 0.269805 0.594376 41.00000 -1.20000
AFIX 0
C34 1 0.806934 0.274836 0.525397 41.00000 0.06476 0.05009 =
0.06518 0.00120 0.01015 0.00393
AFIX 23
H34A 2 0.853592 0.237957 0.533185 41.00000 -1.20000
H34B 2 0.798408 0.277665 0.481432 41.00000 -1.20000
AFIX 0
C35 1 0.835869 0.349917 0.547733 41.00000 0.05073 0.06959 =
0.08119 -0.01051 0.00506 0.00344
AFIX 23
H35A 2 0.847496 0.346624 0.591337 41.00000 -1.20000
H35B 2 0.788343 0.386486 0.541704 41.00000 -1.20000
AFIX 0
C36 1 0.916206 0.377672 0.516434 41.00000 0.05976 0.07780 =
0.08702 0.00530 0.01745 -0.01251
AFIX 33
H36A 2 0.932366 0.426732 0.532589 41.00000 -1.50000
H36B 2 0.963887 0.342252 0.522978 41.00000 -1.50000
H36C 2 0.904722 0.382122 0.473335 41.00000 -1.50000
AFIX 0
PART 2 -41
SAME 0.005 N1 C13 > C16 C25 > C28
N2B 7 0.703742 0.156011 0.559186 -41.00000 0.03870 0.04537 =
0.04630 0.00372 0.00779 0.01455
C29B 1 0.617419 0.122797 0.578843 -41.00000 0.03311 0.05814 =
0.04996 0.00404 0.00865 0.00812
AFIX 23
H29C 2 0.598667 0.148724 0.615896 -41.00000 -1.20000
H29D 2 0.573716 0.133806 0.547467 -41.00000 -1.20000
AFIX 0
C30B 1 0.616485 0.040081 0.590600 -41.00000 0.03941 0.07080 =
0.06685 0.00891 0.00322 -0.00206
AFIX 23
H30C 2 0.654639 0.028969 0.625235 -41.00000 -1.20000
H30D 2 0.640226 0.013607 0.555197 -41.00000 -1.20000
AFIX 0
C31B 1 0.526378 0.011200 0.603511 -41.00000 0.05587 0.08984 =
0.07437 0.00504 0.01127 -0.00601
AFIX 23
H31C 2 0.521261 -0.040272 0.587489 -41.00000 -1.20000
H31D 2 0.483687 0.042840 0.582053 -41.00000 -1.20000
AFIX 0
C32B 1 0.503669 0.010295 0.669417 -41.00000 0.09043 0.15600 =
0.09869 0.01015 0.02406 0.00411
AFIX 33
H32D 2 0.444529 -0.008995 0.674600 -41.00000 -1.50000
H32E 2 0.544677 -0.021953 0.690932 -41.00000 -1.50000
H32F 2 0.507064 0.061247 0.685490 -41.00000 -1.50000
AFIX 0
C33B 1 0.689877 0.240196 0.550058 -41.00000 0.04080 0.04145 =
0.05029 0.00445 0.01037 0.01433
AFIX 23
H33C 2 0.635547 0.247076 0.526917 -41.00000 -1.20000
H33D 2 0.680721 0.263220 0.589957 -41.00000 -1.20000
AFIX 0
C34B 1 0.760733 0.282879 0.518830 -41.00000 0.04279 0.04280 =
0.05958 -0.00013 0.01115 0.01389
AFIX 23
H34C 2 0.735606 0.329067 0.501506 -41.00000 -1.20000
H34D 2 0.783054 0.252167 0.485233 -41.00000 -1.20000
AFIX 0
C35B 1 0.835585 0.303978 0.558736 -41.00000 0.04723 0.04652 =
0.06380 0.00431 0.00924 0.00336
AFIX 23
H35C 2 0.867771 0.258153 0.570081 -41.00000 -1.20000
H35D 2 0.812688 0.326890 0.595956 -41.00000 -1.20000
AFIX 0
C36B 1 0.897274 0.357982 0.529082 -41.00000 0.05976 0.07780 =
0.08702 0.00530 0.01745 -0.01251
AFIX 33
H36D 2 0.944742 0.369966 0.556774 -41.00000 -1.50000
H36E 2 0.921149 0.335182 0.492651 -41.00000 -1.50000
H36F 2 0.866059 0.403927 0.518530 -41.00000 -1.50000
AFIX 0
PART 0
C37 1 0.778638 0.136093 0.605789 11.00000 0.03422 0.04086 =
0.04197 0.00108 0.00691 0.00579
AFIX 23
H37A 2 0.837100 0.153781 0.593844 11.00000 -1.20000
H37B 2 0.779759 0.080718 0.605129 11.00000 -1.20000
AFIX 0
C38 1 0.761689 0.161215 0.669324 11.00000 0.04952 0.05374 =
0.05126 -0.01320 0.00256 0.00776
AFIX 23
H38A 2 0.752388 0.216020 0.669783 11.00000 -1.20000
H38B 2 0.707968 0.137046 0.684214 11.00000 -1.20000
AFIX 0
C39 1 0.835826 0.142008 0.710501 11.00000 0.04401 0.07710 =
0.05485 -0.01667 -0.00152 0.00353
AFIX 23
H39A 2 0.888715 0.168349 0.696592 11.00000 -1.20000
H39B 2 0.847186 0.087578 0.708003 11.00000 -1.20000
AFIX 0
C40 1 0.818838 0.162801 0.775668 11.00000 0.05979 0.09846 =
0.05635 -0.01382 -0.01262 0.00387
AFIX 33
H40A 2 0.869258 0.148960 0.800128 11.00000 -1.50000
H40B 2 0.808939 0.216832 0.778709 11.00000 -1.50000
H40C 2 0.767378 0.135999 0.790129 11.00000 -1.50000
AFIX 0
C41 1 0.734291 0.121297 0.501310 11.00000 0.04211 0.04169 =
0.03803 -0.00334 0.00662 0.01543
AFIX 23
H41A 2 0.794109 0.134585 0.488908 11.00000 -1.20000
H41B 2 0.733811 0.066909 0.509712 11.00000 -1.20000
AFIX 0
C42 1 0.674354 0.135533 0.448292 11.00000 0.05071 0.07137 =
0.05152 0.00779 0.00506 0.01991
AFIX 23
H42A 2 0.619182 0.108063 0.454355 11.00000 -1.20000
H42B 2 0.660686 0.189587 0.446068 11.00000 -1.20000
AFIX 0
C43 1 0.715640 0.110691 0.389694 11.00000 0.06647 0.05495 =
0.04156 -0.00023 -0.00646 0.01375
AFIX 23
H43A 2 0.673264 0.118899 0.356929 11.00000 -1.20000
H43B 2 0.766486 0.143105 0.381634 11.00000 -1.20000
AFIX 0
C44 1 0.745140 0.029853 0.387569 11.00000 0.08594 0.05717 =
0.04279 0.00050 -0.00485 0.01092
AFIX 33
H44A 2 0.770742 0.019221 0.348224 11.00000 -1.50000
H44B 2 0.788608 0.021162 0.418937 11.00000 -1.50000
H44C 2 0.695150 -0.003106 0.394170 11.00000 -1.50000
AFIX 0
CL1 8 0.355342 0.106931 0.181217 11.00000 0.04685 0.10838 =
0.12253 -0.04576 0.00364 -0.00532
CL2 8 0.512647 0.181194 0.213959 11.00000 0.08951 0.06610 =
0.07666 -0.01109 -0.02089 -0.02116
CL3 8 0.518344 0.038218 0.153065 11.00000 0.06763 0.06999 =
0.04910 -0.00758 0.00197 0.01320
C1S 1 0.462355 0.124033 0.160262 11.00000 0.04742 0.06477 =
0.04524 0.00046 -0.00530 0.00514
AFIX 13
H1SA 2 0.462748 0.150359 0.120675 11.00000 -1.20000
AFIX 0
HKLF 4
REM k10131 in P2(1)2(1)2(1)
REM R1 = 0.0480 for 9858 Fo > 4sig(Fo) and 0.0895 for all 13841 data
REM 816 parameters refined using 465 restraints
END
WGHT 0.0407 1.6800
REM Highest difference peak 0.613, deepest hole -0.659, 1-sigma level 0.077
Q1 1 0.3857 0.4387 0.5119 11.00000 0.05 0.61
Q2 1 0.5585 0.4172 0.5120 11.00000 0.05 0.50
Q3 1 0.5397 0.6767 0.5111 11.00000 0.05 0.45
Q4 1 0.4569 0.4410 0.4980 11.00000 0.05 0.43
Q5 1 0.5561 0.3444 0.5735 11.00000 0.05 0.37
Q6 1 0.3751 0.1375 0.1499 11.00000 0.05 0.36
Q7 1 0.5407 0.4400 0.4770 11.00000 0.05 0.35
Q8 1 0.5234 0.4601 0.5117 11.00000 0.05 0.34
Q9 1 0.5832 0.4749 0.4542 11.00000 0.05 0.34
Q10 1 0.4820 0.5031 0.5021 11.00000 0.05 0.33
Q11 1 0.5431 0.1423 0.5085 11.00000 0.05 0.31
Q12 1 0.5420 0.6807 0.4673 11.00000 0.05 0.31
Q13 1 0.5561 0.4676 0.5118 11.00000 0.05 0.30
Q14 1 0.3755 0.6812 0.5080 11.00000 0.05 0.30
Q15 1 0.6278 0.4382 0.5090 11.00000 0.05 0.30
Q16 1 0.4001 0.5594 0.5428 11.00000 0.05 0.29
Q17 1 0.5268 0.3404 0.4578 11.00000 0.05 0.29
Q18 1 0.6130 0.3587 0.5747 11.00000 0.05 0.29
Q19 1 0.3995 0.3424 0.5819 11.00000 0.05 0.29
Q20 1 0.6751 0.3202 0.5824 11.00000 0.05 0.28
;
_shelx_res_checksum 56594
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.53960(3) 0.43946(2) 0.51037(2) 0.02584(12) Uani d 1 . .
S S1 0.66590(8) 0.46380(8) 0.45643(7) 0.0323(3) Uani d 1 . .
S S2 0.52665(9) 0.34333(8) 0.44027(7) 0.0337(3) Uani d 1 . .
S S3 0.47571(9) 0.35062(8) 0.57355(7) 0.0340(3) Uani d 1 . .
S S4 0.63308(8) 0.45238(8) 0.59206(6) 0.0322(3) Uani d 1 . .
F F1 0.8097(2) 0.3630(2) 0.3621(2) 0.0635(12) Uani d 1 . .
F F2 0.7261(3) 0.4127(2) 0.29583(17) 0.0606(11) Uani d 1 . .
F F3 0.7876(2) 0.4809(2) 0.36285(18) 0.0591(11) Uani d 1 . .
F F4 0.6817(3) 0.2702(2) 0.31926(18) 0.0577(10) Uani d 1 . .
F F5 0.5674(3) 0.3269(2) 0.28819(16) 0.0606(11) Uani d 1 . .
F F6 0.5567(2) 0.23584(19) 0.34988(16) 0.0507(9) Uani d 1 . .
F F7 0.4324(9) 0.2510(8) 0.6659(5) 0.091(4) Uani d 0.58(2) A 1
F F8 0.5560(6) 0.2515(6) 0.7082(6) 0.062(3) Uani d 0.58(2) A 1
F F9 0.4584(10) 0.3280(6) 0.7376(4) 0.066(3) Uani d 0.58(2) A 1
F F7A 0.4066(4) 0.2880(9) 0.6787(6) 0.061(4) Uani d 0.42(2) A 2
F F8A 0.5269(10) 0.2300(5) 0.6931(7) 0.061(4) Uani d 0.42(2) A 2
F F9A 0.4962(10) 0.3283(8) 0.7436(4) 0.054(4) Uani d 0.42(2) A 2
F F10 0.6162(7) 0.3786(8) 0.7546(4) 0.083(4) Uani d 0.502(10) B 1
F F11 0.7244(7) 0.3497(7) 0.6994(5) 0.079(4) Uani d 0.502(10) B 1
F F12 0.6920(8) 0.4619(5) 0.7150(5) 0.061(3) Uani d 0.502(10) B 1
F F10A 0.6267(8) 0.4412(7) 0.7472(4) 0.084(4) Uani d 0.498(10) B 2
F F11A 0.6637(7) 0.3297(5) 0.7316(4) 0.059(3) Uani d 0.498(10) B 2
F F12A 0.7358(7) 0.4176(9) 0.6927(5) 0.084(4) Uani d 0.498(10) B 2
O O1 0.4106(2) 0.46339(18) 0.48554(18) 0.0313(8) Uani d 1 . .
O O2 0.52764(19) 0.55847(17) 0.51231(16) 0.0296(7) Uani d 1 . .
O O3 0.3096(2) 0.5499(2) 0.46934(17) 0.0339(9) Uani d 1 . .
O O4 0.4395(2) 0.65521(19) 0.4943(2) 0.0452(11) Uani d 1 . .
C C1 0.6717(3) 0.4035(3) 0.3947(3) 0.0335(13) Uani d 1 . .
C C2 0.6103(3) 0.3501(3) 0.3889(3) 0.0313(13) Uani d 1 . .
C C3 0.7484(4) 0.4144(4) 0.3540(3) 0.0480(17) Uani d 1 . .
C C4 0.6037(4) 0.2963(4) 0.3374(3) 0.0423(15) Uani d 1 . .
C C5 0.5288(4) 0.3503(3) 0.6422(3) 0.0341(13) Uani d 1 . .
C C6 0.5997(3) 0.3938(3) 0.6504(3) 0.0335(13) Uani d 1 . .
C C7 0.4924(3) 0.2977(3) 0.6884(3) 0.0517(17) Uani d 1 . .
C C8 0.6569(4) 0.3958(4) 0.7050(3) 0.0452(15) Uani d 1 . .
C C9 0.3838(3) 0.5309(3) 0.4828(3) 0.0282(12) Uani d 1 . .
C C10 0.4552(3) 0.5876(3) 0.4974(2) 0.0305(12) Uani d 1 . .
O O5 0.6031(3) 0.9245(2) 0.4773(3) 0.0739(17) Uani d 1 . .
O O6 0.7088(3) 0.8409(2) 0.4927(2) 0.0486(12) Uani d 1 . .
H H6O 0.748(4) 0.874(4) 0.504(4) 0.07(2) Uiso d 1 . .
O O7 0.5404(3) 0.7847(3) 0.4176(2) 0.0660(13) Uani d 1 . .
O O8 0.5587(3) 0.7544(2) 0.5137(2) 0.0496(12) Uani d 1 . .
H H8O 0.521(5) 0.720(4) 0.509(4) 0.09(3) Uiso d 1 . .
C C11 0.6297(4) 0.8623(3) 0.4796(3) 0.0411(15) Uani d 1 . .
C C12 0.5716(4) 0.7956(3) 0.4660(3) 0.0392(15) Uani d 1 . .
N N1 0.2406(3) 0.1717(2) 0.8798(2) 0.0330(11) Uani d 1 . .
C C13 0.1512(3) 0.1525(3) 0.8555(3) 0.0403(15) Uani d 1 . .
H H13A 0.1077 0.1834 0.8769 0.048 Uiso calc 1 . .
H H13B 0.1492 0.1671 0.8126 0.048 Uiso calc 1 . .
C C14 0.1240(3) 0.0719(3) 0.8603(3) 0.0450(16) Uani d 1 . .
H H14A 0.1172 0.0585 0.9031 0.054 Uiso calc 1 . .
H H14B 0.1701 0.0397 0.8431 0.054 Uiso calc 1 . .
C C15 0.0400(4) 0.0572(4) 0.8279(3) 0.0608(18) Uani d 1 . .
H H15A -0.0041 0.0930 0.8428 0.073 Uiso calc 1 . .
H H15B 0.0489 0.0677 0.7847 0.073 Uiso calc 1 . .
C C16 0.0044(5) -0.0205(4) 0.8341(4) 0.075(2) Uani d 1 . .
H H16A -0.0501 -0.0245 0.8116 0.113 Uiso calc 1 . .
H H16B 0.0465 -0.0565 0.8183 0.113 Uiso calc 1 . .
H H16C -0.0066 -0.0312 0.8766 0.113 Uiso calc 1 . .
C C17 0.3091(3) 0.1358(3) 0.8406(3) 0.0373(14) Uani d 1 . .
H H17A 0.3007 0.0809 0.8423 0.045 Uiso calc 1 . .
H H17B 0.2982 0.1515 0.7986 0.045 Uiso calc 1 . .
C C18 0.4029(4) 0.1520(3) 0.8548(3) 0.0434(15) Uani d 1 . .
H H18A 0.4169 0.1333 0.8955 0.052 Uiso calc 1 . .
H H18B 0.4129 0.2067 0.8542 0.052 Uiso calc 1 . .
C C19 0.4612(4) 0.1146(3) 0.8095(3) 0.0482(16) Uani d 1 . .
H H19A 0.4485 0.1356 0.7693 0.058 Uiso calc 1 . .
H H19B 0.4472 0.0606 0.8083 0.058 Uiso calc 1 . .
C C20 0.5571(4) 0.1237(5) 0.8221(4) 0.073(2) Uani d 1 . .
H H20A 0.5907 0.0981 0.7909 0.109 Uiso calc 1 . .
H H20B 0.5720 0.1770 0.8223 0.109 Uiso calc 1 . .
H H20C 0.5707 0.1019 0.8613 0.109 Uiso calc 1 . .
C C21 0.2504(4) 0.1446(3) 0.9443(3) 0.0390(14) Uani d 1 . .
H H21A 0.2486 0.0893 0.9441 0.047 Uiso calc 1 . .
H H21B 0.3086 0.1597 0.9588 0.047 Uiso calc 1 . .
C C22 0.1836(4) 0.1725(4) 0.9886(3) 0.0456(15) Uani d 1 . .
H H22A 0.1784 0.2275 0.9849 0.055 Uiso calc 1 . .
H H22B 0.1264 0.1503 0.9788 0.055 Uiso calc 1 . .
C C23 0.2072(5) 0.1529(5) 1.0519(3) 0.071(2) Uani d 1 . .
H H23A 0.2687 0.1668 1.0590 0.085 Uiso calc 1 . .
H H23B 0.2021 0.0981 1.0572 0.085 Uiso calc 1 . .
C C24 0.1512(6) 0.1912(5) 1.0982(4) 0.090(3) Uani d 1 . .
H H24A 0.1699 0.1761 1.1384 0.135 Uiso calc 1 . .
H H24B 0.1570 0.2456 1.0940 0.135 Uiso calc 1 . .
H H24C 0.0904 0.1768 1.0921 0.135 Uiso calc 1 . .
C C25 0.2505(4) 0.2567(3) 0.8801(3) 0.0383(15) Uani d 1 . .
H H25A 0.2009 0.2779 0.9027 0.046 Uiso calc 1 . .
H H25B 0.3039 0.2690 0.9028 0.046 Uiso calc 1 . .
C C26 0.2553(4) 0.2964(3) 0.8206(3) 0.0393(14) Uani d 1 . .
H H26A 0.2022 0.2856 0.7971 0.047 Uiso calc 1 . .
H H26B 0.3059 0.2778 0.7976 0.047 Uiso calc 1 . .
C C27 0.2637(5) 0.3796(3) 0.8299(3) 0.0517(18) Uani d 1 . .
H H27A 0.2145 0.3970 0.8549 0.062 Uiso calc 1 . .
H H27B 0.3180 0.3897 0.8523 0.062 Uiso calc 1 . .
C C28 0.2649(5) 0.4242(3) 0.7727(3) 0.061(2) Uani d 1 . .
H H28A 0.2704 0.4775 0.7823 0.092 Uiso calc 1 . .
H H28B 0.3142 0.4084 0.7480 0.092 Uiso calc 1 . .
H H28C 0.2107 0.4157 0.7507 0.092 Uiso calc 1 . .
N N2 0.7148(8) 0.1623(6) 0.5600(15) 0.040(2) Uani d 0.676(9) C 1
C C29 0.6227(6) 0.1461(5) 0.5812(8) 0.047(2) Uani d 0.676(9) C 1
H H29A 0.6124 0.1738 0.6189 0.056 Uiso calc 0.676(9) C 1
H H29B 0.5815 0.1656 0.5509 0.056 Uiso calc 0.676(9) C 1
C C30 0.6027(6) 0.0649(6) 0.5918(7) 0.059(3) Uani d 0.676(9) C 1
H H30A 0.6512 0.0424 0.6147 0.071 Uiso calc 0.676(9) C 1
H H30B 0.5996 0.0392 0.5525 0.071 Uiso calc 0.676(9) C 1
C C31 0.5193(6) 0.0509(6) 0.6252(6) 0.068(3) Uani d 0.676(9) C 1
H H31A 0.4712 0.0771 0.6044 0.082 Uiso calc 0.676(9) C 1
H H31B 0.5241 0.0721 0.6661 0.082 Uiso calc 0.676(9) C 1
C C32 0.4978(8) -0.0321(6) 0.6296(7) 0.093(4) Uani d 0.676(9) C 1
H H32A 0.4431 -0.0385 0.6517 0.139 Uiso calc 0.676(9) C 1
H H32B 0.4917 -0.0531 0.5892 0.139 Uiso calc 0.676(9) C 1
H H32C 0.5446 -0.0581 0.6509 0.139 Uiso calc 0.676(9) C 1
C C33 0.7243(6) 0.2474(5) 0.5539(6) 0.052(2) Uani d 0.676(9) C 1
H H33A 0.6747 0.2663 0.5300 0.062 Uiso calc 0.676(9) C 1
H H33B 0.7197 0.2698 0.5944 0.062 Uiso calc 0.676(9) C 1
C C34 0.8069(8) 0.2748(5) 0.5254(6) 0.060(3) Uani d 0.676(9) C 1
H H34A 0.8536 0.2380 0.5332 0.072 Uiso calc 0.676(9) C 1
H H34B 0.7984 0.2777 0.4814 0.072 Uiso calc 0.676(9) C 1
C C35 0.8359(6) 0.3499(6) 0.5477(6) 0.067(3) Uani d 0.676(9) C 1
H H35A 0.8475 0.3466 0.5913 0.081 Uiso calc 0.676(9) C 1
H H35B 0.7883 0.3865 0.5417 0.081 Uiso calc 0.676(9) C 1
C C36 0.9162(9) 0.3777(9) 0.5164(7) 0.075(3) Uani d 0.676(9) C 1
H H36A 0.9324 0.4267 0.5326 0.112 Uiso calc 0.676(9) C 1
H H36B 0.9639 0.3423 0.5230 0.112 Uiso calc 0.676(9) C 1
H H36C 0.9047 0.3821 0.4733 0.112 Uiso calc 0.676(9) C 1
N N2B 0.7037(17) 0.1560(12) 0.559(3) 0.043(3) Uani d 0.324(9) C 2
C C29B 0.6174(13) 0.1228(10) 0.5788(19) 0.047(4) Uani d 0.324(9) C 2
H H29C 0.5987 0.1487 0.6159 0.056 Uiso calc 0.324(9) C 2
H H29D 0.5737 0.1338 0.5475 0.056 Uiso calc 0.324(9) C 2
C C30B 0.6165(12) 0.0401(10) 0.5906(15) 0.059(4) Uani d 0.324(9) C 2
H H30C 0.6546 0.0290 0.6252 0.071 Uiso calc 0.324(9) C 2
H H30D 0.6402 0.0136 0.5552 0.071 Uiso calc 0.324(9) C 2
C C31B 0.5264(13) 0.0112(13) 0.6035(10) 0.073(4) Uani d 0.324(9) C 2
H H31C 0.5213 -0.0403 0.5875 0.088 Uiso calc 0.324(9) C 2
H H31D 0.4837 0.0428 0.5821 0.088 Uiso calc 0.324(9) C 2
C C32B 0.5037(18) 0.010(2) 0.6694(11) 0.115(8) Uani d 0.324(9) C 2
H H32D 0.4445 -0.0090 0.6746 0.173 Uiso calc 0.324(9) C 2
H H32E 0.5447 -0.0220 0.6909 0.173 Uiso calc 0.324(9) C 2
H H32F 0.5071 0.0612 0.6855 0.173 Uiso calc 0.324(9) C 2
C C33B 0.6899(11) 0.2402(9) 0.5501(12) 0.044(3) Uani d 0.324(9) C 2
H H33C 0.6355 0.2471 0.5269 0.053 Uiso calc 0.324(9) C 2
H H33D 0.6807 0.2632 0.5900 0.053 Uiso calc 0.324(9) C 2
C C34B 0.7607(11) 0.2829(10) 0.5188(8) 0.048(3) Uani d 0.324(9) C 2
H H34C 0.7356 0.3291 0.5015 0.058 Uiso calc 0.324(9) C 2
H H34D 0.7831 0.2522 0.4852 0.058 Uiso calc 0.324(9) C 2
C C35B 0.8356(10) 0.3040(14) 0.5587(9) 0.053(4) Uani d 0.324(9) C 2
H H35C 0.8678 0.2582 0.5701 0.063 Uiso calc 0.324(9) C 2
H H35D 0.8127 0.3269 0.5960 0.063 Uiso calc 0.324(9) C 2
C C36B 0.897(2) 0.358(2) 0.5291(15) 0.075(3) Uani d 0.324(9) C 2
H H36D 0.9447 0.3700 0.5568 0.112 Uiso calc 0.324(9) C 2
H H36E 0.9211 0.3352 0.4927 0.112 Uiso calc 0.324(9) C 2
H H36F 0.8661 0.4039 0.5185 0.112 Uiso calc 0.324(9) C 2
C C37 0.7786(4) 0.1361(3) 0.6058(3) 0.0390(15) Uani d 1 . .
H H37A 0.8371 0.1538 0.5938 0.047 Uiso calc 1 C 1
H H37B 0.7798 0.0807 0.6051 0.047 Uiso calc 1 C 1
C C38 0.7617(4) 0.1612(4) 0.6693(3) 0.0515(18) Uani d 1 . .
H H38A 0.7524 0.2160 0.6698 0.062 Uiso calc 1 . .
H H38B 0.7080 0.1370 0.6842 0.062 Uiso calc 1 . .
C C39 0.8358(4) 0.1420(4) 0.7105(3) 0.059(2) Uani d 1 . .
H H39A 0.8887 0.1683 0.6966 0.070 Uiso calc 1 . .
H H39B 0.8472 0.0876 0.7080 0.070 Uiso calc 1 . .
C C40 0.8188(5) 0.1628(5) 0.7757(4) 0.072(2) Uani d 1 . .
H H40A 0.8693 0.1490 0.8001 0.107 Uiso calc 1 . .
H H40B 0.8089 0.2168 0.7787 0.107 Uiso calc 1 . .
H H40C 0.7674 0.1360 0.7901 0.107 Uiso calc 1 . .
C C41 0.7343(4) 0.1213(3) 0.5013(3) 0.0406(15) Uani d 1 . .
H H41A 0.7941 0.1346 0.4889 0.049 Uiso calc 1 C 1
H H41B 0.7338 0.0669 0.5097 0.049 Uiso calc 1 C 1
C C42 0.6744(4) 0.1355(4) 0.4483(3) 0.058(2) Uani d 1 . .
H H42A 0.6192 0.1081 0.4544 0.069 Uiso calc 1 . .
H H42B 0.6607 0.1896 0.4461 0.069 Uiso calc 1 . .
C C43 0.7156(5) 0.1107(4) 0.3897(3) 0.0543(18) Uani d 1 . .
H H43A 0.6733 0.1189 0.3569 0.065 Uiso calc 1 . .
H H43B 0.7665 0.1431 0.3816 0.065 Uiso calc 1 . .
C C44 0.7451(5) 0.0299(4) 0.3876(3) 0.062(2) Uani d 1 . .
H H44A 0.7707 0.0192 0.3482 0.093 Uiso calc 1 . .
H H44B 0.7886 0.0212 0.4189 0.093 Uiso calc 1 . .
H H44C 0.6952 -0.0031 0.3942 0.093 Uiso calc 1 . .
Cl Cl1 0.35534(12) 0.10693(14) 0.18122(13) 0.0926(8) Uani d 1 . .
Cl Cl2 0.51265(14) 0.18119(11) 0.21396(11) 0.0774(6) Uani d 1 . .
Cl Cl3 0.51834(11) 0.03822(10) 0.15306(9) 0.0622(5) Uani d 1 . .
C C1S 0.4624(4) 0.1240(4) 0.1603(3) 0.0525(16) Uani d 1 . .
H H1SA 0.4627 0.1504 0.1207 0.063 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo1 0.0273(2) 0.0249(2) 0.0253(2) 0.00135(19) 0.00003(19) -0.0008(2)
S1 0.0311(7) 0.0373(8) 0.0287(8) -0.0002(6) 0.0041(6) -0.0022(7)
S2 0.0380(8) 0.0321(7) 0.0308(8) -0.0003(6) 0.0001(6) -0.0057(6)
S3 0.0365(8) 0.0338(8) 0.0315(9) -0.0040(6) 0.0015(6) 0.0032(6)
S4 0.0373(7) 0.0339(8) 0.0254(8) -0.0024(6) -0.0040(6) 0.0013(7)
F1 0.049(2) 0.072(3) 0.069(3) 0.0229(19) 0.020(2) 0.002(2)
F2 0.077(3) 0.076(3) 0.029(2) -0.002(2) 0.0148(19) -0.001(2)
F3 0.057(2) 0.065(3) 0.056(3) -0.0097(19) 0.0256(19) -0.007(2)
F4 0.073(3) 0.051(2) 0.049(3) 0.0162(19) 0.016(2) -0.013(2)
F5 0.098(3) 0.058(2) 0.026(2) 0.009(2) -0.0160(19) -0.0038(19)
F6 0.076(3) 0.037(2) 0.040(2) -0.0028(17) -0.0008(19) -0.0134(17)
F7 0.112(8) 0.087(8) 0.075(7) -0.073(6) -0.024(6) 0.044(6)
F8 0.077(6) 0.026(5) 0.083(7) -0.002(4) 0.013(5) 0.024(5)
F9 0.068(8) 0.068(5) 0.063(6) 0.009(5) 0.046(5) 0.010(4)
F7A 0.068(6) 0.052(8) 0.063(7) -0.007(5) 0.019(5) 0.013(6)
F8A 0.094(8) 0.012(5) 0.077(8) -0.008(5) 0.041(7) 0.008(5)
F9A 0.052(8) 0.072(7) 0.038(6) 0.001(6) 0.029(5) 0.013(5)
F10 0.111(7) 0.113(9) 0.026(5) -0.038(7) -0.005(5) 0.015(6)
F11 0.089(7) 0.085(7) 0.062(7) 0.051(6) -0.043(6) -0.035(6)
F12 0.102(8) 0.036(5) 0.045(6) -0.014(5) -0.035(5) 0.004(4)
F10A 0.139(9) 0.074(7) 0.038(6) 0.027(7) -0.028(6) -0.021(6)
F11A 0.077(6) 0.058(6) 0.043(6) 0.014(5) -0.023(5) 0.019(5)
F12A 0.075(6) 0.127(10) 0.049(6) -0.039(7) -0.027(5) 0.033(7)
O1 0.0303(18) 0.0242(19) 0.039(2) 0.0030(14) -0.0042(17) -0.0043(18)
O2 0.0271(17) 0.0253(16) 0.037(2) 0.0000(15) -0.0035(16) -0.0018(19)
O3 0.0251(18) 0.033(2) 0.043(2) 0.0038(15) -0.0028(15) 0.0037(19)
O4 0.037(2) 0.025(2) 0.074(3) 0.0002(14) -0.007(2) 0.003(2)
C1 0.040(3) 0.039(3) 0.022(3) 0.010(3) 0.000(2) 0.002(3)
C2 0.033(3) 0.031(3) 0.029(3) 0.009(2) -0.004(2) 0.001(3)
C3 0.046(4) 0.059(5) 0.039(4) 0.008(3) 0.015(3) -0.002(3)
C4 0.056(4) 0.040(4) 0.031(4) 0.008(3) 0.004(3) -0.003(3)
C5 0.042(3) 0.034(3) 0.027(3) 0.006(3) 0.005(3) 0.000(3)
C6 0.039(3) 0.035(3) 0.026(3) 0.008(3) -0.001(2) -0.003(3)
C7 0.066(4) 0.051(4) 0.039(4) -0.004(3) 0.007(3) 0.009(3)
C8 0.059(4) 0.046(4) 0.031(4) 0.002(3) -0.002(3) 0.005(3)
C9 0.029(3) 0.029(3) 0.026(3) 0.002(2) 0.003(2) 0.003(3)
C10 0.032(3) 0.028(3) 0.031(3) 0.002(2) 0.005(2) -0.001(2)
O5 0.053(3) 0.037(3) 0.131(5) 0.001(2) -0.015(3) 0.014(3)
O6 0.042(2) 0.036(2) 0.068(3) -0.0088(18) -0.013(2) 0.006(2)
O7 0.067(3) 0.082(4) 0.049(3) -0.024(3) -0.017(3) 0.006(3)
O8 0.054(3) 0.040(2) 0.055(3) -0.019(2) -0.013(2) 0.016(3)
C11 0.040(3) 0.042(4) 0.041(4) -0.004(3) -0.005(3) 0.012(3)
C12 0.036(3) 0.036(3) 0.045(4) 0.001(2) -0.004(3) 0.005(3)
N1 0.039(3) 0.037(3) 0.023(3) 0.003(2) -0.003(2) 0.004(2)
C13 0.037(3) 0.048(4) 0.036(4) 0.001(3) -0.004(3) 0.000(3)
C14 0.042(3) 0.050(4) 0.043(4) -0.005(3) -0.003(3) 0.000(3)
C15 0.060(4) 0.066(4) 0.057(5) -0.023(4) -0.010(4) 0.004(4)
C16 0.077(5) 0.081(6) 0.068(6) -0.031(4) -0.001(4) -0.006(5)
C17 0.045(3) 0.037(3) 0.030(4) 0.000(3) 0.005(3) -0.001(3)
C18 0.048(4) 0.040(4) 0.042(4) 0.001(3) 0.001(3) 0.007(3)
C19 0.048(4) 0.048(4) 0.049(4) -0.004(3) 0.016(3) 0.005(3)
C20 0.049(5) 0.101(6) 0.068(6) 0.007(4) 0.008(4) 0.005(5)
C21 0.047(3) 0.040(3) 0.030(4) 0.004(3) -0.002(3) 0.000(3)
C22 0.053(4) 0.048(4) 0.036(4) 0.003(3) 0.001(3) 0.004(3)
C23 0.086(5) 0.085(6) 0.041(5) 0.037(5) 0.017(4) 0.014(4)
C24 0.107(7) 0.123(8) 0.040(5) 0.051(6) 0.012(5) 0.002(5)
C25 0.043(3) 0.036(3) 0.035(4) 0.004(3) -0.006(3) 0.000(3)
C26 0.042(3) 0.041(4) 0.035(4) 0.003(3) -0.003(3) 0.003(3)
C27 0.069(4) 0.037(4) 0.049(5) -0.004(3) 0.002(3) 0.000(3)
C28 0.084(5) 0.041(4) 0.059(5) 0.006(3) 0.003(4) 0.009(4)
N2 0.034(4) 0.044(4) 0.042(4) 0.014(3) 0.009(5) 0.005(4)
C29 0.033(4) 0.059(6) 0.049(5) 0.013(4) 0.007(4) 0.000(6)
C30 0.038(4) 0.070(6) 0.069(5) 0.000(5) 0.008(4) 0.003(6)
C31 0.044(5) 0.085(7) 0.075(7) 0.005(5) 0.012(5) 0.017(6)
C32 0.059(6) 0.129(11) 0.090(10) -0.025(7) 0.021(7) 0.011(8)
C33 0.055(5) 0.048(5) 0.052(5) 0.018(4) 0.014(5) 0.001(4)
C34 0.065(6) 0.050(5) 0.065(6) 0.004(5) 0.010(5) 0.001(5)
C35 0.051(5) 0.070(6) 0.081(7) 0.003(5) 0.005(5) -0.011(6)
C36 0.060(7) 0.078(9) 0.087(8) -0.013(5) 0.017(6) 0.005(7)
N2B 0.039(6) 0.045(6) 0.046(6) 0.015(6) 0.008(6) 0.004(6)
C29B 0.033(6) 0.058(7) 0.050(6) 0.008(6) 0.009(6) 0.004(7)
C30B 0.039(6) 0.071(8) 0.067(6) -0.002(6) 0.003(6) 0.009(7)
C31B 0.056(7) 0.090(9) 0.074(8) -0.006(8) 0.011(7) 0.005(8)
C32B 0.090(13) 0.156(16) 0.099(15) 0.004(14) 0.024(13) 0.010(14)
C33B 0.041(7) 0.041(6) 0.050(6) 0.014(6) 0.010(7) 0.004(6)
C34B 0.043(7) 0.043(6) 0.060(7) 0.014(6) 0.011(7) 0.000(6)
C35B 0.047(6) 0.047(7) 0.064(7) 0.003(7) 0.009(6) 0.004(7)
C36B 0.060(7) 0.078(9) 0.087(8) -0.013(5) 0.017(6) 0.005(7)
C37 0.034(3) 0.041(4) 0.042(4) 0.006(3) 0.007(3) 0.001(3)
C38 0.050(4) 0.054(4) 0.051(5) 0.008(3) 0.003(3) -0.013(4)
C39 0.044(4) 0.077(5) 0.055(5) 0.004(3) -0.002(3) -0.017(4)
C40 0.060(5) 0.098(6) 0.056(6) 0.004(4) -0.013(4) -0.014(5)
C41 0.042(3) 0.042(3) 0.038(4) 0.015(2) 0.007(3) -0.003(3)
C42 0.051(4) 0.071(5) 0.052(5) 0.020(3) 0.005(3) 0.008(4)
C43 0.066(4) 0.055(4) 0.042(4) 0.014(3) -0.006(3) 0.000(4)
C44 0.086(5) 0.057(5) 0.043(5) 0.011(4) -0.005(4) 0.000(4)
Cl1 0.0468(11) 0.1084(18) 0.123(2) -0.0053(10) 0.0036(11) -0.0458(17)
Cl2 0.0895(15) 0.0661(13) 0.0767(16) -0.0212(10) -0.0209(11) -0.0111(11)
Cl3 0.0676(11) 0.0700(12) 0.0491(11) 0.0132(9) 0.0020(8) -0.0076(9)
C1S 0.047(3) 0.065(4) 0.045(4) 0.005(3) -0.005(4) 0.000(3)
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Mo1 O2 73.83(12)
O1 Mo1 S1 127.88(12)
O2 Mo1 S1 84.04(9)
O1 Mo1 S2 83.86(10)
O2 Mo1 S2 137.77(10)
S1 Mo1 S2 82.12(5)
O1 Mo1 S4 140.08(11)
O2 Mo1 S4 86.48(10)
S1 Mo1 S4 82.51(5)
S2 Mo1 S4 130.47(5)
O1 Mo1 S3 84.26(11)
O2 Mo1 S3 128.89(10)
S1 Mo1 S3 142.11(5)
S2 Mo1 S3 82.37(5)
S4 Mo1 S3 81.74(5)
C1 S1 Mo1 109.50(19)
C2 S2 Mo1 109.2(2)
C5 S3 Mo1 109.61(19)
C6 S4 Mo1 109.9(2)
C9 O1 Mo1 120.6(3)
C10 O2 Mo1 118.5(3)
C2 C1 C3 125.8(5)
C2 C1 S1 118.4(4)
C3 C1 S1 115.8(4)
C1 C2 C4 125.0(5)
C1 C2 S2 120.6(4)
C4 C2 S2 114.3(4)
F1 C3 F2 107.2(5)
F1 C3 F3 105.8(5)
F2 C3 F3 106.0(5)
F1 C3 C1 112.7(5)
F2 C3 C1 112.4(5)
F3 C3 C1 112.3(5)
F6 C4 F5 106.0(5)
F6 C4 F4 105.4(5)
F5 C4 F4 105.4(5)
F6 C4 C2 113.4(5)
F5 C4 C2 112.9(5)
F4 C4 C2 112.9(5)
C6 C5 C7 124.6(5)
C6 C5 S3 119.8(4)
C7 C5 S3 115.6(4)
C5 C6 C8 126.6(5)
C5 C6 S4 118.7(4)
C8 C6 S4 114.7(4)
F9 C7 F7 106.8(5)
F8A C7 F9A 106.3(6)
F8A C7 F7A 106.7(5)
F9A C7 F7A 103.9(5)
F9 C7 F8 105.3(5)
F7 C7 F8 103.8(5)
F8A C7 C5 118.5(7)
F9 C7 C5 117.2(7)
F7 C7 C5 112.9(6)
F9A C7 C5 110.9(8)
F7A C7 C5 109.6(7)
F8 C7 C5 109.6(6)
F10 C8 F12 105.3(9)
F12A C8 F11A 106.7(9)
F12A C8 F10A 107.0(10)
F11A C8 F10A 104.8(9)
F10 C8 F11 107.9(10)
F12 C8 F11 104.5(9)
F12A C8 C6 112.4(7)
F10 C8 C6 113.6(7)
F12 C8 C6 113.4(6)
F11A C8 C6 112.8(6)
F10A C8 C6 112.5(6)
F11 C8 C6 111.5(6)
O3 C9 O1 124.9(5)
O3 C9 C10 122.4(4)
O1 C9 C10 112.6(4)
O4 C10 O2 125.8(5)
O4 C10 C9 119.8(4)
O2 C10 C9 114.4(4)
C11 O6 H6O 120(4)
C12 O8 H8O 115(6)
O5 C11 O6 127.2(6)
O5 C11 C12 121.6(5)
O6 C11 C12 111.2(5)
O7 C12 O8 125.4(6)
O7 C12 C11 122.9(6)
O8 C12 C11 111.7(6)
C17 N1 C13 109.2(4)
C17 N1 C21 110.0(4)
C13 N1 C21 110.8(4)
C17 N1 C25 110.8(4)
C13 N1 C25 108.5(4)
C21 N1 C25 107.6(4)
C14 C13 N1 116.3(4)
C14 C13 H13A 108.2
N1 C13 H13A 108.2
C14 C13 H13B 108.2
N1 C13 H13B 108.2
H13A C13 H13B 107.4
C13 C14 C15 111.8(5)
C13 C14 H14A 109.3
C15 C14 H14A 109.3
C13 C14 H14B 109.3
C15 C14 H14B 109.3
H14A C14 H14B 107.9
C16 C15 C14 115.6(6)
C16 C15 H15A 108.4
C14 C15 H15A 108.4
C16 C15 H15B 108.4
C14 C15 H15B 108.4
H15A C15 H15B 107.5
C15 C16 H16A 109.5
C15 C16 H16B 109.5
H16A C16 H16B 109.5
C15 C16 H16C 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
C18 C17 N1 117.7(5)
C18 C17 H17A 107.9
N1 C17 H17A 107.9
C18 C17 H17B 107.9
N1 C17 H17B 107.9
H17A C17 H17B 107.2
C17 C18 C19 110.1(5)
C17 C18 H18A 109.6
C19 C18 H18A 109.6
C17 C18 H18B 109.6
C19 C18 H18B 109.6
H18A C18 H18B 108.2
C18 C19 C20 114.1(6)
C18 C19 H19A 108.7
C20 C19 H19A 108.7
C18 C19 H19B 108.7
C20 C19 H19B 108.7
H19A C19 H19B 107.6
C19 C20 H20A 109.5
C19 C20 H20B 109.5
H20A C20 H20B 109.5
C19 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
C22 C21 N1 116.4(5)
C22 C21 H21A 108.2
N1 C21 H21A 108.2
C22 C21 H21B 108.2
N1 C21 H21B 108.2
H21A C21 H21B 107.3
C23 C22 C21 111.9(5)
C23 C22 H22A 109.2
C21 C22 H22A 109.2
C23 C22 H22B 109.2
C21 C22 H22B 109.2
H22A C22 H22B 107.9
C22 C23 C24 113.5(6)
C22 C23 H23A 108.9
C24 C23 H23A 108.9
C22 C23 H23B 108.9
C24 C23 H23B 108.9
H23A C23 H23B 107.7
C23 C24 H24A 109.5
C23 C24 H24B 109.5
H24A C24 H24B 109.5
C23 C24 H24C 109.5
H24A C24 H24C 109.5
H24B C24 H24C 109.5
C26 C25 N1 118.0(4)
C26 C25 H25A 107.8
N1 C25 H25A 107.8
C26 C25 H25B 107.8
N1 C25 H25B 107.8
H25A C25 H25B 107.1
C25 C26 C27 110.4(5)
C25 C26 H26A 109.6
C27 C26 H26A 109.6
C25 C26 H26B 109.6
C27 C26 H26B 109.6
H26A C26 H26B 108.1
C28 C27 C26 114.1(5)
C28 C27 H27A 108.7
C26 C27 H27A 108.7
C28 C27 H27B 108.7
C26 C27 H27B 108.7
H27A C27 H27B 107.6
C27 C28 H28A 109.5
C27 C28 H28B 109.5
H28A C28 H28B 109.5
C27 C28 H28C 109.5
H28A C28 H28C 109.5
H28B C28 H28C 109.5
C37 N2 C29 110.0(16)
C37 N2 C41 107.8(7)
C29 N2 C41 110.9(16)
C37 N2 C33 108.0(16)
C29 N2 C33 107.8(6)
C41 N2 C33 112.3(14)
C30 C29 N2 115.1(6)
C30 C29 H29A 108.5
N2 C29 H29A 108.5
C30 C29 H29B 108.5
N2 C29 H29B 108.5
H29A C29 H29B 107.5
C29 C30 C31 114.4(7)
C29 C30 H30A 108.7
C31 C30 H30A 108.7
C29 C30 H30B 108.7
C31 C30 H30B 108.7
H30A C30 H30B 107.6
C30 C31 C32 112.3(8)
C30 C31 H31A 109.1
C32 C31 H31A 109.1
C30 C31 H31B 109.1
C32 C31 H31B 109.1
H31A C31 H31B 107.9
C31 C32 H32A 109.5
C31 C32 H32B 109.5
H32A C32 H32B 109.5
C31 C32 H32C 109.5
H32A C32 H32C 109.5
H32B C32 H32C 109.5
C34 C33 N2 116.2(6)
C34 C33 H33A 108.2
N2 C33 H33A 108.2
C34 C33 H33B 108.2
N2 C33 H33B 108.2
H33A C33 H33B 107.4
C35 C34 C33 113.8(7)
C35 C34 H34A 108.8
C33 C34 H34A 108.8
C35 C34 H34B 108.8
C33 C34 H34B 108.8
H34A C34 H34B 107.7
C34 C35 C36 112.7(8)
C34 C35 H35A 109.1
C36 C35 H35A 109.1
C34 C35 H35B 109.1
C36 C35 H35B 109.1
H35A C35 H35B 107.8
C35 C36 H36A 109.5
C35 C36 H36B 109.5
H36A C36 H36B 109.5
C35 C36 H36C 109.5
H36A C36 H36C 109.5
H36B C36 H36C 109.5
C41 N2B C29B 111(4)
C41 N2B C33B 110(3)
C29B N2B C33B 107.5(8)
C41 N2B C37 103.9(11)
C29B N2B C37 111(3)
C33B N2B C37 114(4)
C30B C29B N2B 116.3(9)
C30B C29B H29C 108.2
N2B C29B H29C 108.2
C30B C29B H29D 108.2
N2B C29B H29D 108.2
H29C C29B H29D 107.4
C29B C30B C31B 112.3(10)
C29B C30B H30C 109.1
C31B C30B H30C 109.1
C29B C30B H30D 109.1
C31B C30B H30D 109.1
H30C C30B H30D 107.9
C30B C31B C32B 113.7(10)
C30B C31B H31C 108.8
C32B C31B H31C 108.8
C30B C31B H31D 108.8
C32B C31B H31D 108.8
H31C C31B H31D 107.7
C31B C32B H32D 109.5
C31B C32B H32E 109.5
H32D C32B H32E 109.5
C31B C32B H32F 109.5
H32D C32B H32F 109.5
H32E C32B H32F 109.5
C34B C33B N2B 117.3(9)
C34B C33B H33C 108.0
N2B C33B H33C 108.0
C34B C33B H33D 108.0
N2B C33B H33D 108.0
H33C C33B H33D 107.2
C33B C34B C35B 114.2(10)
C33B C34B H34C 108.7
C35B C34B H34C 108.7
C33B C34B H34D 108.7
C35B C34B H34D 108.7
H34C C34B H34D 107.6
C34B C35B C36B 112.6(10)
C34B C35B H35C 109.1
C36B C35B H35C 109.1
C34B C35B H35D 109.1
C36B C35B H35D 109.1
H35C C35B H35D 107.8
C35B C36B H36D 109.5
C35B C36B H36E 109.5
H36D C36B H36E 109.5
C35B C36B H36F 109.5
H36D C36B H36F 109.5
H36E C36B H36F 109.5
N2 C37 C38 115.8(10)
C38 C37 N2B 115(2)
N2 C37 H37A 108.3
C38 C37 H37A 108.3
N2 C37 H37B 108.3
C38 C37 H37B 108.3
H37A C37 H37B 107.4
C39 C38 C37 112.0(5)
C39 C38 H38A 109.2
C37 C38 H38A 109.2
C39 C38 H38B 109.2
C37 C38 H38B 109.2
H38A C38 H38B 107.9
C38 C39 C40 113.4(6)
C38 C39 H39A 108.9
C40 C39 H39A 108.9
C38 C39 H39B 108.9
C40 C39 H39B 108.9
H39A C39 H39B 107.7
C39 C40 H40A 109.5
C39 C40 H40B 109.5
H40A C40 H40B 109.5
C39 C40 H40C 109.5
H40A C40 H40C 109.5
H40B C40 H40C 109.5
N2B C41 C42 114.0(19)
C42 C41 N2 117.8(9)
C42 C41 H41A 107.9
N2 C41 H41A 107.9
C42 C41 H41B 107.9
N2 C41 H41B 107.9
H41A C41 H41B 107.2
C43 C42 C41 111.5(5)
C43 C42 H42A 109.3
C41 C42 H42A 109.3
C43 C42 H42B 109.3
C41 C42 H42B 109.3
H42A C42 H42B 108.0
C44 C43 C42 115.5(6)
C44 C43 H43A 108.4
C42 C43 H43A 108.4
C44 C43 H43B 108.4
C42 C43 H43B 108.4
H43A C43 H43B 107.5
C43 C44 H44A 109.5
C43 C44 H44B 109.5
H44A C44 H44B 109.5
C43 C44 H44C 109.5
H44A C44 H44C 109.5
H44B C44 H44C 109.5
Cl1 C1S Cl2 109.7(4)
Cl1 C1S Cl3 109.5(4)
Cl2 C1S Cl3 110.6(4)
Cl1 C1S H1SA 109.0
Cl2 C1S H1SA 109.0
Cl3 C1S H1SA 109.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mo1 O1 2.104(3)
Mo1 O2 2.135(3)
Mo1 S1 2.3265(14)
Mo1 S2 2.3309(15)
Mo1 S4 2.3320(14)
Mo1 S3 2.3390(15)
S1 C1 1.750(6)
S2 C2 1.727(6)
S3 C5 1.734(6)
S4 C6 1.746(6)
F1 C3 1.330(7)
F2 C3 1.342(8)
F3 C3 1.347(7)
F4 C4 1.350(7)
F5 C4 1.346(7)
F6 C4 1.329(7)
F7 C7 1.342(6)
F8 C7 1.355(6)
F9 C7 1.330(6)
F7A C7 1.349(6)
F8A C7 1.326(6)
F9A C7 1.349(6)
F10 C8 1.306(11)
F11 C8 1.332(11)
F12 C8 1.318(10)
F10A C8 1.326(11)
F11A C8 1.325(10)
F12A C8 1.304(11)
O1 C9 1.276(6)
O2 C10 1.275(6)
O3 C9 1.229(6)
O4 C10 1.235(6)
C1 C2 1.349(8)
C1 C3 1.500(8)
C2 C4 1.502(8)
C5 C6 1.353(8)
C5 C7 1.502(8)
C6 C8 1.502(8)
C9 C10 1.528(7)
O5 C11 1.185(7)
O6 C11 1.310(7)
O6 H6O 0.88(7)
O7 C12 1.198(7)
O8 C12 1.308(8)
O8 H8O 0.85(8)
C11 C12 1.520(8)
N1 C17 1.513(7)
N1 C13 1.519(6)
N1 C21 1.524(8)
N1 C25 1.527(6)
C13 C14 1.503(7)
C13 H13A 0.9900
C13 H13B 0.9900
C14 C15 1.504(7)
C14 H14A 0.9900
C14 H14B 0.9900
C15 C16 1.500(8)
C15 H15A 0.9900
C15 H15B 0.9900
C16 H16A 0.9800
C16 H16B 0.9800
C16 H16C 0.9800
C17 C18 1.506(8)
C17 H17A 0.9900
C17 H17B 0.9900
C18 C19 1.506(8)
C18 H18A 0.9900
C18 H18B 0.9900
C19 C20 1.511(9)
C19 H19A 0.9900
C19 H19B 0.9900
C20 H20A 0.9800
C20 H20B 0.9800
C20 H20C 0.9800
C21 C22 1.511(8)
C21 H21A 0.9900
C21 H21B 0.9900
C22 C23 1.499(10)
C22 H22A 0.9900
C22 H22B 0.9900
C23 C24 1.507(10)
C23 H23A 0.9900
C23 H23B 0.9900
C24 H24A 0.9800
C24 H24B 0.9800
C24 H24C 0.9800
C25 C26 1.506(7)
C25 H25A 0.9900
C25 H25B 0.9900
C26 C27 1.507(7)
C26 H26A 0.9900
C26 H26B 0.9900
C27 C28 1.501(8)
C27 H27A 0.9900
C27 H27B 0.9900
C28 H28A 0.9800
C28 H28B 0.9800
C28 H28C 0.9800
N2 C37 1.49(3)
N2 C29 1.521(7)
N2 C41 1.53(3)
N2 C33 1.535(7)
C29 C30 1.501(8)
C29 H29A 0.9900
C29 H29B 0.9900
C30 C31 1.505(8)
C30 H30A 0.9900
C30 H30B 0.9900
C31 C32 1.524(9)
C31 H31A 0.9900
C31 H31B 0.9900
C32 H32A 0.9800
C32 H32B 0.9800
C32 H32C 0.9800
C33 C34 1.504(8)
C33 H33A 0.9900
C33 H33B 0.9900
C34 C35 1.499(8)
C34 H34A 0.9900
C34 H34B 0.9900
C35 C36 1.504(9)
C35 H35A 0.9900
C35 H35B 0.9900
C36 H36A 0.9800
C36 H36B 0.9800
C36 H36C 0.9800
N2B C41 1.51(7)
N2B C29B 1.519(7)
N2B C33B 1.533(8)
N2B C37 1.59(6)
C29B C30B 1.502(9)
C29B H29C 0.9900
C29B H29D 0.9900
C30B C31B 1.507(9)
C30B H30C 0.9900
C30B H30D 0.9900
C31B C32B 1.510(10)
C31B H31C 0.9900
C31B H31D 0.9900
C32B H32D 0.9800
C32B H32E 0.9800
C32B H32F 0.9800
C33B C34B 1.502(9)
C33B H33C 0.9900
C33B H33D 0.9900
C34B C35B 1.503(9)
C34B H34C 0.9900
C34B H34D 0.9900
C35B C36B 1.507(10)
C35B H35C 0.9900
C35B H35D 0.9900
C36B H36D 0.9800
C36B H36E 0.9800
C36B H36F 0.9800
C37 C38 1.508(9)
C37 H37A 0.9900
C37 H37B 0.9900
C38 C39 1.504(9)
C38 H38A 0.9900
C38 H38B 0.9900
C39 C40 1.522(10)
C39 H39A 0.9900
C39 H39B 0.9900
C40 H40A 0.9800
C40 H40B 0.9800
C40 H40C 0.9800
C41 C42 1.520(9)
C41 H41A 0.9900
C41 H41B 0.9900
C42 C43 1.519(9)
C42 H42A 0.9900
C42 H42B 0.9900
C43 C44 1.515(9)
C43 H43A 0.9900
C43 H43B 0.9900
C44 H44A 0.9800
C44 H44B 0.9800
C44 H44C 0.9800
Cl1 C1S 1.739(7)
Cl2 C1S 1.754(7)
Cl3 C1S 1.767(7)
C1S H1SA 1.0000
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
O6 H6O O3 3_566 0.88(7) 1.76(7) 2.633(5) 170(7)
O8 H8O O4 . 0.85(8) 1.75(8) 2.587(5) 174(9)
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
Mo1 S1 C1 C2 -4.8(5)
Mo1 S1 C1 C3 177.8(4)
C3 C1 C2 C4 -5.6(9)
S1 C1 C2 C4 177.2(4)
C3 C1 C2 S2 178.7(5)
S1 C1 C2 S2 1.5(6)
Mo1 S2 C2 C1 2.5(5)
Mo1 S2 C2 C4 -173.7(4)
C2 C1 C3 F1 -74.2(8)
S1 C1 C3 F1 103.1(6)
C2 C1 C3 F2 47.1(8)
S1 C1 C3 F2 -135.6(5)
C2 C1 C3 F3 166.5(6)
S1 C1 C3 F3 -16.2(7)
C1 C2 C4 F6 160.3(5)
S2 C2 C4 F6 -23.8(6)
C1 C2 C4 F5 -79.1(7)
S2 C2 C4 F5 96.8(5)
C1 C2 C4 F4 40.4(8)
S2 C2 C4 F4 -143.7(4)
Mo1 S3 C5 C6 -4.3(5)
Mo1 S3 C5 C7 177.7(3)
C7 C5 C6 C8 2.7(9)
S3 C5 C6 C8 -175.0(5)
C7 C5 C6 S4 -179.6(4)
S3 C5 C6 S4 2.6(6)
Mo1 S4 C6 C5 0.4(5)
Mo1 S4 C6 C8 178.3(4)
C6 C5 C7 F8A -83.8(11)
S3 C5 C7 F8A 94.1(10)
C6 C5 C7 F9 66.9(10)
S3 C5 C7 F9 -115.3(8)
C6 C5 C7 F7 -168.3(10)
S3 C5 C7 F7 9.6(10)
C6 C5 C7 F9A 39.4(10)
S3 C5 C7 F9A -142.7(8)
C6 C5 C7 F7A 153.6(9)
S3 C5 C7 F7A -28.6(8)
C6 C5 C7 F8 -53.0(9)
S3 C5 C7 F8 124.8(8)
C5 C6 C8 F12A 154.0(10)
S4 C6 C8 F12A -23.8(11)
C5 C6 C8 F10 -28.9(12)
S4 C6 C8 F10 153.4(9)
C5 C6 C8 F12 -149.1(9)
S4 C6 C8 F12 33.2(10)
C5 C6 C8 F11A 33.3(10)
S4 C6 C8 F11A -144.5(7)
C5 C6 C8 F10A -85.1(11)
S4 C6 C8 F10A 97.1(9)
C5 C6 C8 F11 93.3(10)
S4 C6 C8 F11 -84.4(10)
Mo1 O1 C9 O3 -179.3(4)
Mo1 O1 C9 C10 1.6(6)
Mo1 O2 C10 O4 -177.2(4)
Mo1 O2 C10 C9 2.9(6)
O3 C9 C10 O4 -2.0(8)
O1 C9 C10 O4 177.1(5)
O3 C9 C10 O2 178.0(5)
O1 C9 C10 O2 -2.9(7)
O5 C11 C12 O7 64.5(10)
O6 C11 C12 O7 -114.9(7)
O5 C11 C12 O8 -113.7(7)
O6 C11 C12 O8 67.0(7)
C17 N1 C13 C14 68.0(6)
C21 N1 C13 C14 -53.2(6)
C25 N1 C13 C14 -171.2(5)
N1 C13 C14 C15 -172.6(5)
C13 C14 C15 C16 -175.6(6)
C13 N1 C17 C18 176.3(5)
C21 N1 C17 C18 -62.0(6)
C25 N1 C17 C18 56.9(6)
N1 C17 C18 C19 -177.3(5)
C17 C18 C19 C20 -176.4(6)
C17 N1 C21 C22 -177.0(5)
C13 N1 C21 C22 -56.2(6)
C25 N1 C21 C22 62.3(6)
N1 C21 C22 C23 -170.7(6)
C21 C22 C23 C24 169.7(7)
C17 N1 C25 C26 51.8(6)
C13 N1 C25 C26 -68.0(6)
C21 N1 C25 C26 172.1(5)
N1 C25 C26 C27 179.2(5)
C25 C26 C27 C28 -177.4(6)
C37 N2 C29 C30 -60(2)
C41 N2 C29 C30 58.8(19)
C33 N2 C29 C30 -177.9(17)
N2 C29 C30 C31 167.2(18)
C29 C30 C31 C32 174.7(13)
C37 N2 C33 C34 69.2(18)
C29 N2 C33 C34 -172.0(16)
C41 N2 C33 C34 -49.5(18)
N2 C33 C34 C35 -149.6(17)
C33 C34 C35 C36 -177.2(11)
C41 N2B C29B C30B 60(4)
C33B N2B C29B C30B -180(4)
C37 N2B C29B C30B -55(5)
N2B C29B C30B C31B -174(4)
C29B C30B C31B C32B -92(3)
C41 N2B C33B C34B -47(4)
C29B N2B C33B C34B -168(3)
C37 N2B C33B C34B 69(4)
N2B C33B C34B C35B -81(3)
C33B C34B C35B C36B -170(2)
C29 N2 C37 C38 -50.0(13)
C41 N2 C37 C38 -171.0(5)
C33 N2 C37 C38 67.4(11)
C41 N2B C37 C38 -176.8(7)
C29B N2B C37 C38 -57(3)
C33B N2B C37 C38 64(2)
N2 C37 C38 C39 -171.5(6)
N2B C37 C38 C39 -178.8(8)
C37 C38 C39 C40 -176.9(6)
C29B N2B C41 C42 63(2)
C33B N2B C41 C42 -55(3)
C37 N2B C41 C42 -177.7(6)
C37 N2 C41 C42 176.8(6)
C29 N2 C41 C42 56.3(12)
C33 N2 C41 C42 -64.4(12)
N2B C41 C42 C43 170.5(8)
N2 C41 C42 C43 163.0(6)
C41 C42 C43 C44 55.6(9)
_cod_database_fobs_code 2242108