#------------------------------------------------------------------------------
#$Date: 2025-05-21 03:06:03 +0100 (Wed, 21 May 2025) $
#$Revision: 299764 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023514.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_2023514
loop_
_publ_author_name
'Das Gupta, Titir'
'Guite, Jackson'
'Hirt, LiWen'
'Zhang, Xiaodong'
'Donahue, James P.'
_publ_section_title
;
Bis[1,2-bis(3,5-dimethylphenyl)ethylene-1,2-dithiolato(1−)]nickel(II)
;
_journal_coeditor_code JY2060
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025004293
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Ni (C18 H18 S2)2]'
_chemical_formula_moiety 'C36 H36 Ni S4'
_chemical_formula_sum 'C36 H36 Ni S4'
_chemical_formula_weight 655.60
_chemical_name_systematic
;
Bis[1,2-bis(3,5-dimethylphenyl)ethylene-1,2-dithiolato(1-)]nickel(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/1
_cell_angle_alpha 90
_cell_angle_beta 96.1330(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.4446(2)
_cell_length_b 14.0911(2)
_cell_length_c 13.5880(2)
_cell_measurement_reflns_used 9778
_cell_measurement_temperature 150.(2)
_cell_measurement_theta_max 72.3038
_cell_measurement_theta_min 6.2818
_cell_volume 1607.63(5)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device 'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0767
_diffrn_reflns_av_unetI/netI 0.0611
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 33748
_diffrn_reflns_theta_full 72.35
_diffrn_reflns_theta_max 72.35
_diffrn_reflns_theta_min 5.27
_diffrn_source 'INCOATEC I\mS micro----focus source'
_diffrn_source_current 1.0
_diffrn_source_power 0.05
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 3.471
_exptl_absorpt_correction_T_max 0.88
_exptl_absorpt_correction_T_min 0.77
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 1.354
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 688
_exptl_crystal_size_max 0.137
_exptl_crystal_size_mid 0.135
_exptl_crystal_size_min 0.039
_refine_diff_density_max 0.286
_refine_diff_density_min -0.301
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.076
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 191
_refine_ls_number_reflns 3139
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.076
_refine_ls_R_factor_all 0.0428
_refine_ls_R_factor_gt 0.0238
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.2310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0641
_refine_ls_wR_factor_ref 0.0660
_reflns_number_gt 2827
_reflns_number_total 3139
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jy2060.cif
_cod_data_source_block I
_cod_database_code 2023514
_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 0.648
_shelx_estimated_absorpt_t_max 0.877
_shelx_hkl_file
;
-1 0 0 782.69 28.00
-2 0 0 1050.39 38.93
-2 0 0 1033.85 39.39
-3 0 0 341.66 8.46
-3 0 0 332.98 8.45
-4 0 0 497.12 12.35
4 0 0 501.19 10.46
-4 0 0 495.38 12.34
-4 0 0 485.19 11.64
-6 0 0 1366.60 31.66
6 0 0 1350.68 31.81
-7 0 0 1.60 1.20
7 0 0 0.77 0.38
-7 0 0 0.04 1.35
-7 0 0 0.41 0.93
7 0 0 1.14 1.15
7 0 0 0.97 0.39
-7 0 0 2.48 1.50
-7 0 0 2.01 1.17
-7 0 0 1.27 1.02
-7 0 0 -1.32 1.52
-7 0 0 -0.23 0.79
-8 0 0 20.35 2.38
-8 0 0 18.89 2.38
-8 0 0 21.55 2.57
-8 0 0 22.88 2.78
-8 0 0 20.64 2.62
8 0 0 21.82 1.44
-9 0 0 181.87 6.58
-9 0 0 177.81 6.83
-9 0 0 189.46 6.88
-9 0 0 174.99 7.51
-9 0 0 191.56 7.15
0 -1 0 0.05 0.06
0 1 0 -0.03 0.06
0 1 0 -0.04 0.06
-1 -1 0 1646.72 63.62
-1 1 0 1607.71 35.63
-2 -1 0 -22.54 21.82
-2 -1 0 -0.06 0.17
-2 -1 0 0.65 0.26
2 1 0 0.31 0.09
-2 1 0 0.09 1.44
-2 1 0 2.22 26.73
2 1 0 1.10 0.32
-2 1 0 0.28 0.25
2 1 0 0.38 0.09
-2 1 0 0.16 0.23
-3 -1 0 30.02 22.51
-3 -1 0 12.23 1.04
3 -1 0 10.84 0.50
-3 -1 0 13.32 21.06
3 1 0 10.83 0.47
-3 1 0 20.99 22.53
-3 1 0 8.52 16.13
-3 1 0 9.96 0.87
3 1 0 11.23 0.96
-3 1 0 10.77 1.03
-3 1 0 14.05 1.09
-4 -1 0 4.00 0.69
-4 -1 0 4.93 0.94
4 -1 0 3.28 0.35
-4 1 0 3.24 0.70
4 1 0 2.93 0.33
-4 1 0 4.61 0.98
-4 1 0 3.64 0.82
4 1 0 3.67 0.79
5 -1 0 23.49 1.06
-5 -1 0 25.72 2.19
-5 -1 0 24.18 3.06
5 -1 0 23.61 1.19
5 -1 0 25.53 1.06
5 1 0 23.55 1.16
5 1 0 24.21 1.43
5 1 0 24.56 1.04
-5 1 0 32.66 2.30
5 1 0 22.89 1.94
-5 1 0 24.79 2.14
-5 1 0 26.45 1.85
6 -1 0 1.11 0.91
6 -1 0 0.27 0.32
-6 -1 0 -0.13 0.61
-6 -1 0 -0.29 0.67
6 1 0 1.29 0.81
6 1 0 0.82 0.31
-6 1 0 -0.26 0.78
7 -1 0 6.64 0.84
-7 -1 0 4.85 1.58
-7 -1 0 6.46 2.02
7 -1 0 3.68 1.49
-7 -1 0 9.97 2.07
-7 -1 0 7.71 1.89
-7 -1 0 7.43 1.71
-7 -1 0 3.79 1.45
-7 -1 0 6.56 1.96
7 -1 0 8.09 0.84
7 1 0 9.74 2.11
-7 1 0 7.34 1.70
-7 1 0 5.84 1.71
7 1 0 8.89 2.02
-7 1 0 7.45 1.95
-7 1 0 7.53 1.62
7 1 0 8.10 0.85
-7 1 0 5.06 1.85
-7 1 0 7.54 1.82
-7 1 0 7.58 1.73
7 1 0 7.50 0.84
8 -1 0 18.30 1.28
-8 -1 0 14.88 2.21
-8 -1 0 19.50 2.48
-8 -1 0 17.83 2.32
-8 -1 0 19.48 2.37
-8 -1 0 17.36 2.49
-8 -1 0 16.79 2.38
-8 1 0 19.30 2.59
-8 1 0 15.66 2.25
-8 1 0 11.98 2.01
-8 1 0 16.63 2.33
-8 1 0 16.87 2.60
-8 1 0 13.21 2.17
-9 -1 0 9.48 1.66
-9 -1 0 9.21 1.77
-9 -1 0 8.24 1.59
-9 -1 0 14.67 2.07
-9 1 0 11.37 1.83
-9 1 0 8.68 1.70
-9 1 0 8.87 1.72
-9 1 0 11.02 1.78
-10 -1 0 19.61 2.27
0 -2 0 4.19 0.40
0 -2 0 3.66 0.38
0 2 0 5.64 0.50
0 2 0 4.00 0.39
0 2 0 3.91 0.38
-1 -2 0 1981.03 94.57
-1 2 0 2241.44 50.07
-2 -2 0 468.13 53.48
2 -2 0 413.53 8.86
-2 -2 0 421.02 9.78
2 -2 0 414.81 8.86
-2 -2 0 417.12 15.01
2 2 0 426.88 9.41
-2 2 0 420.26 13.54
2 2 0 412.63 9.18
-2 2 0 412.06 9.91
-2 2 0 552.09 69.09
3 -2 0 16.24 0.66
-3 -2 0 14.93 1.24
3 -2 0 16.09 0.66
-3 -2 0 -8.64 33.42
-3 -2 0 36.02 47.89
3 -2 0 16.05 0.83
-3 2 0 16.69 3.23
-3 2 0 18.26 1.28
3 2 0 16.34 1.12
-3 2 0 16.87 1.34
3 2 0 16.57 1.12
3 2 0 15.88 0.75
-3 2 0 17.04 1.20
-3 2 0 57.23 52.05
3 2 0 16.85 0.69
4 -2 0 1295.07 26.09
-4 -2 0 1321.76 42.10
-4 -2 0 1194.13 26.91
-4 2 0 1273.98 27.66
4 2 0 1247.11 26.38
-5 -2 0 279.42 8.68
5 -2 0 274.34 6.74
5 -2 0 267.48 6.63
5 -2 0 270.24 6.69
-5 -2 0 288.73 8.74
5 2 0 269.27 7.61
5 2 0 281.32 8.28
5 2 0 274.63 6.69
-5 2 0 291.48 9.16
5 2 0 273.39 6.56
-5 2 0 274.01 8.01
-5 2 0 280.62 8.91
6 -2 0 2.01 0.92
-6 -2 0 3.09 1.19
6 -2 0 4.22 1.27
-6 -2 0 3.99 1.24
6 -2 0 3.58 0.65
6 2 0 3.29 1.10
6 2 0 3.64 0.63
-6 2 0 5.51 1.40
6 2 0 4.32 0.60
-6 2 0 2.71 1.01
6 2 0 4.00 1.18
-7 -2 0 6.82 1.88
-7 -2 0 8.13 1.78
7 -2 0 7.37 0.84
-7 -2 0 7.68 2.09
-7 -2 0 4.43 1.45
-7 -2 0 6.46 1.89
-7 -2 0 6.85 1.89
7 -2 0 7.02 1.78
-7 -2 0 5.16 1.77
7 -2 0 6.40 0.93
-7 2 0 7.75 1.87
-7 2 0 8.29 1.84
7 2 0 6.79 1.74
-7 2 0 6.30 1.73
7 2 0 4.52 1.43
-7 2 0 4.11 1.47
-7 2 0 6.68 1.70
-7 2 0 3.01 1.82
7 2 0 5.04 0.93
-7 2 0 7.36 1.75
-7 2 0 7.48 1.69
7 2 0 7.32 1.04
-8 -2 0 7.75 1.84
8 -2 0 9.22 1.06
-8 -2 0 10.18 2.06
-8 -2 0 7.44 1.87
-8 -2 0 7.51 1.70
-8 -2 0 10.36 2.11
-8 -2 0 8.24 1.81
-8 2 0 9.18 2.02
8 2 0 8.00 1.10
-8 2 0 7.61 1.79
-8 2 0 11.08 2.03
-8 2 0 10.58 1.92
-8 2 0 10.65 2.08
-9 -2 0 23.32 2.38
-9 -2 0 24.12 2.39
-9 -2 0 26.64 2.43
-9 -2 0 20.82 2.25
-9 -2 0 22.44 2.47
-9 2 0 28.71 2.65
-9 2 0 23.90 2.28
-9 2 0 24.18 2.35
-9 2 0 27.84 2.56
-10 -2 0 168.63 5.40
0 -3 0 -19.93 40.75
0 -3 0 0.35 0.22
0 3 0 -0.06 3.62
0 3 0 0.55 0.27
0 3 0 0.14 0.20
-1 -3 0 842.21 80.72
-1 3 0 843.09 25.62
-2 -3 0 -113.79 73.25
-2 3 0 13.85 4.23
-3 -3 0 2.74 0.64
-3 -3 0 -6.50 41.54
-3 -3 0 -2.40 5.85
-3 3 0 -29.22 90.80
3 3 0 1.94 0.39
-3 3 0 3.03 0.73
-3 3 0 2.37 0.62
-3 3 0 -0.04 3.02
-3 3 0 2.58 0.63
-4 -3 0 63.40 2.54
-4 -3 0 66.28 3.22
4 -3 0 66.46 2.32
4 -3 0 63.78 2.29
-4 -3 0 166.08 67.19
4 -3 0 66.47 2.42
4 3 0 65.55 2.20
4 3 0 69.10 3.28
-4 3 0 23.30 54.54
4 3 0 58.94 2.49
-4 3 0 64.67 5.75
-4 3 0 65.51 3.04
4 3 0 62.95 2.27
-4 3 0 77.07 3.32
-4 3 0 65.03 3.36
4 3 0 68.72 2.89
5 -3 0 4.58 1.12
5 -3 0 6.95 0.78
5 -3 0 5.78 0.74
-5 3 0 8.19 1.61
-5 3 0 6.87 1.48
5 3 0 5.58 1.15
-5 3 0 6.18 1.20
-5 3 0 4.96 1.15
5 3 0 6.30 0.68
5 3 0 5.94 0.71
5 3 0 5.17 1.23
6 -3 0 281.34 7.44
-6 -3 0 275.55 10.10
6 -3 0 285.86 7.56
-6 -3 0 280.58 9.94
-6 -3 0 282.89 10.13
-6 -3 0 292.23 9.53
-6 3 0 273.07 9.71
-6 3 0 284.63 9.27
-6 3 0 288.43 10.02
6 3 0 286.74 9.08
6 3 0 271.76 9.65
6 3 0 279.17 7.39
-6 3 0 287.09 9.58
-6 3 0 283.84 9.83
-6 3 0 287.55 9.83
6 3 0 280.26 7.46
-7 -3 0 0.19 1.01
7 -3 0 0.90 0.50
-7 -3 0 0.65 1.12
7 -3 0 -1.43 0.83
-7 -3 0 0.15 0.88
-7 -3 0 -1.37 0.81
-7 -3 0 0.12 1.00
-7 -3 0 2.64 1.32
-7 -3 0 -1.58 0.85
7 -3 0 0.30 0.44
-7 3 0 0.18 0.92
7 3 0 0.15 0.97
7 3 0 0.55 0.44
-7 3 0 0.19 0.94
-7 3 0 0.90 0.94
-7 3 0 1.03 1.27
-7 3 0 -0.23 1.00
7 3 0 -0.11 0.45
-7 3 0 -0.48 0.81
-7 3 0 0.76 1.16
-8 -3 0 22.11 2.64
8 -3 0 20.29 2.15
-8 -3 0 23.84 2.73
-8 -3 0 20.25 2.61
-8 -3 0 24.16 2.55
-8 -3 0 18.91 2.46
-8 3 0 21.54 2.46
8 3 0 23.07 2.16
-8 3 0 23.02 2.73
-8 3 0 25.00 2.71
-8 3 0 20.41 2.42
-8 3 0 24.08 2.68
-8 3 0 26.73 2.70
-9 -3 0 99.92 4.89
-9 -3 0 95.70 4.73
-9 -3 0 96.83 4.70
-9 3 0 101.36 4.75
-9 3 0 90.49 5.87
-9 3 0 100.76 4.77
-9 3 0 98.87 4.80
-10 -3 0 18.55 2.30
-10 3 0 12.77 1.77
0 -4 0 551.15 12.66
0 -4 0 544.57 12.62
0 -4 0 553.31 80.88
0 -4 0 556.61 12.38
0 4 0 549.53 12.34
0 4 0 541.96 22.27
0 4 0 547.94 12.36
1 -4 0 82.96 2.78
1 -4 0 84.10 2.76
-1 -4 0 85.61 49.59
-1 -4 0 76.70 2.81
-1 -4 0 79.60 2.66
-1 4 0 81.61 9.38
-1 4 0 84.94 2.99
1 4 0 82.99 2.98
1 4 0 84.32 2.75
-1 4 0 84.21 2.93
1 4 0 80.98 2.69
-2 -4 0 461.90 81.00
2 -4 0 499.72 11.51
-2 -4 0 485.14 11.52
2 -4 0 511.72 11.44
2 -4 0 495.74 12.11
2 4 0 510.71 12.73
-2 4 0 495.65 12.20
2 4 0 519.84 11.44
-2 4 0 503.64 11.90
2 4 0 481.80 11.18
2 4 0 510.28 11.35
-2 4 0 497.13 19.86
3 -4 0 159.67 4.59
3 -4 0 153.82 5.18
3 -4 0 155.27 4.47
-3 -4 0 169.61 17.44
-3 -4 0 152.67 4.56
-3 -4 0 262.92 63.81
3 4 0 155.47 4.51
-3 4 0 165.50 5.23
-3 4 0 165.36 5.16
-3 4 0 93.79 140.31
3 4 0 152.64 5.19
-3 4 0 158.58 5.48
3 4 0 161.58 4.49
3 4 0 160.72 4.39
-3 4 0 142.54 10.66
-4 -4 0 111.15 115.23
4 -4 0 114.83 4.58
4 -4 0 120.25 3.81
-4 -4 0 103.69 3.74
4 -4 0 113.78 3.83
-4 -4 0 123.25 59.42
-4 4 0 125.68 4.69
4 4 0 120.55 4.79
-4 4 0 8.02 97.24
-4 4 0 110.53 4.83
4 4 0 122.16 3.79
4 4 0 125.23 4.13
-4 4 0 114.61 4.50
-4 4 0 107.39 9.14
5 -4 0 12.51 1.16
5 -4 0 11.93 1.50
-5 -4 0 11.33 1.60
5 -4 0 14.47 1.23
5 4 0 14.23 1.76
-5 4 0 15.77 1.91
-5 4 0 10.98 1.51
5 4 0 13.14 1.18
5 4 0 11.05 1.44
-6 -4 0 49.15 3.40
-6 -4 0 44.54 3.56
-6 -4 0 44.78 3.48
6 -4 0 48.17 2.43
6 -4 0 49.08 2.49
6 -4 0 46.36 3.22
-6 -4 0 40.46 5.26
-6 4 0 46.70 3.47
6 4 0 45.63 2.35
-6 4 0 42.06 3.65
-6 4 0 43.56 3.68
-6 4 0 47.70 3.75
-6 4 0 38.85 3.59
-6 4 0 43.06 4.97
-6 4 0 43.68 3.20
-6 4 0 37.74 3.39
6 4 0 44.90 3.44
6 4 0 43.86 2.37
-7 -4 0 112.56 6.12
7 -4 0 121.60 6.60
7 -4 0 120.31 4.49
7 -4 0 118.75 4.25
-7 -4 0 118.13 5.97
-7 -4 0 129.75 6.05
-7 -4 0 122.05 5.91
-7 -4 0 122.64 6.80
-7 -4 0 123.13 6.72
-7 4 0 121.10 6.14
-7 4 0 120.50 5.73
-7 4 0 137.30 6.45
-7 4 0 128.44 6.28
-7 4 0 109.82 5.97
7 4 0 119.18 6.41
-7 4 0 114.15 5.75
-7 4 0 122.35 6.52
7 4 0 123.33 4.50
-8 -4 0 17.89 2.49
-8 -4 0 19.21 2.47
-8 -4 0 20.03 2.58
-8 -4 0 20.55 2.58
-8 -4 0 26.70 2.67
-8 4 0 24.46 2.56
-8 4 0 19.57 2.42
-8 4 0 21.57 2.45
-8 4 0 16.67 2.27
-8 4 0 19.84 2.49
-9 -4 0 2.19 1.65
-9 -4 0 2.79 1.09
-9 -4 0 3.73 1.16
-9 -4 0 3.87 1.21
-9 4 0 6.33 1.96
-9 4 0 3.36 1.02
-9 4 0 2.93 0.97
-9 4 0 4.03 1.29
-9 4 0 3.20 1.25
-9 4 0 3.69 1.33
-10 -4 0 1.48 0.98
-10 -4 0 3.51 1.09
-10 4 0 3.14 0.82
0 -5 0 0.08 0.29
0 -5 0 -14.94 85.59
0 -5 0 0.72 0.33
0 5 0 0.05 0.27
0 5 0 0.16 0.27
0 5 0 5.77 7.81
1 -5 0 275.04 106.18
1 -5 0 314.09 7.80
1 -5 0 304.53 7.72
-1 -5 0 294.89 7.61
1 -5 0 304.52 8.12
-1 -5 0 282.04 76.20
-1 -5 0 286.30 7.81
-1 5 0 325.99 20.87
1 5 0 300.88 7.41
1 5 0 301.35 20.87
-1 5 0 303.02 7.99
1 5 0 312.28 8.23
-1 5 0 305.49 7.99
1 5 0 304.11 7.72
-2 -5 0 390.78 9.91
2 -5 0 417.65 9.95
-2 -5 0 521.91 99.84
2 -5 0 406.76 10.46
2 -5 0 407.43 9.87
2 5 0 402.95 9.84
2 5 0 405.22 10.45
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4 -2 -9 86.28 5.03
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4 2 -9 89.39 4.83
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4 2 -9 86.09 4.87
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-4 2 9 83.32 4.41
4 2 -9 89.68 5.33
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3 -2 -9 76.41 6.42
3 -2 -9 88.74 4.88
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3 2 -9 90.58 5.29
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2 -2 -9 3.54 1.16
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2 2 9 339.61 9.77
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3 -2 9 43.30 2.87
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4 2 9 12.44 1.55
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9 -3 -9 163.58 5.13
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8 -3 -9 27.59 2.46
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8 -3 -9 27.82 2.31
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7 -3 -9 47.14 3.49
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6 -3 -9 9.70 2.12
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5 -3 -9 1383.43 37.81
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5 -3 -9 1136.50 29.88
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5 -3 -9 1174.04 29.49
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5 -3 -9 1228.02 30.26
5 3 -9 1258.79 31.37
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5 3 -9 1163.68 29.36
5 3 -9 1250.06 29.66
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3 -3 -9 189.74 7.91
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-3 -3 9 190.29 7.72
-3 -3 9 178.11 7.72
3 -3 -9 197.26 7.62
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3 3 -9 204.44 7.86
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3 3 -9 192.04 8.92
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2 -3 -9 129.28 5.17
2 -3 -9 131.47 5.58
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2 -3 -9 47.61 302.60
2 3 -9 134.70 6.25
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2 3 -9 83.46 25.99
1 -3 -9 232.59 204.00
1 3 -9 347.30 11.05
1 3 -9 318.28 9.24
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1 3 -9 300.31 31.69
0 -3 -9 229.27 8.11
0 -3 9 244.84 7.87
0 -3 -9 213.51 166.84
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1 -3 9 763.98 18.95
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3 -3 9 173.87 6.28
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4 -3 9 187.84 6.59
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4 3 9 187.51 6.66
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4 -5 -9 98.54 5.69
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3 -5 -9 108.09 5.04
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3 -5 -9 104.07 5.65
3 -5 -9 100.36 5.31
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2 -5 -9 49.94 3.82
2 -5 -9 47.49 3.25
2 -5 -9 128.31 397.07
2 -5 -9 46.88 3.60
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-1 -7 -14 -0.44 0.89
-1 7 -14 0.86 0.96
-1 7 -14 0.16 0.59
1 7 14 0.45 0.61
1 7 14 -0.18 1.00
2 -7 14 126.45 4.65
-2 -7 -14 129.04 6.16
-2 -7 -14 130.83 5.39
-2 -7 -14 125.84 5.39
-2 7 -14 120.30 4.55
2 7 14 120.27 4.78
-4 -8 14 95.45 3.48
4 -8 -14 97.94 3.66
-4 8 14 97.81 3.81
-3 -8 14 45.34 2.94
3 -8 -14 43.52 2.32
3 -8 -14 40.44 2.53
-3 8 14 45.79 3.82
3 8 -14 43.60 2.83
3 8 -14 40.30 2.21
-2 -8 14 73.26 3.48
2 -8 -14 79.75 3.43
-2 8 14 77.77 3.76
-2 8 14 57.75 3.59
2 8 -14 70.17 3.66
2 8 -14 76.99 3.14
-1 -8 14 85.92 3.93
1 -8 -14 90.56 4.01
1 8 -14 94.59 4.26
-1 8 14 93.20 4.19
1 8 -14 82.52 3.92
0 -8 -14 328.42 9.22
0 -8 14 300.92 8.90
0 8 -14 315.05 8.98
0 8 14 310.36 8.78
-1 -8 -14 153.09 5.37
1 -8 14 174.72 5.56
-1 -8 -14 169.46 7.33
1 8 14 172.07 5.85
1 8 14 177.35 5.85
-1 8 -14 168.56 5.16
-2 -8 -14 133.80 4.44
-2 -8 -14 126.47 4.70
-2 8 -14 128.65 4.13
-2 8 -14 126.90 4.64
2 8 14 137.53 4.53
2 -9 -14 7.31 1.10
-2 -9 14 5.92 1.11
2 9 -14 5.11 1.15
1 -9 -14 4.34 0.96
-1 -9 14 2.24 0.68
1 9 -14 4.16 0.90
-1 9 14 4.75 1.40
0 -9 14 71.99 3.12
0 9 14 61.16 2.84
0 9 -14 70.75 3.01
0 9 14 70.07 3.17
-1 -9 -14 13.02 1.24
1 -9 14 10.93 1.53
-1 9 -14 10.46 1.17
1 9 14 11.42 1.18
5 0 -15 0.28 0.76
-5 0 15 0.84 0.73
-4 0 15 0.28 0.65
4 0 -15 -0.60 0.60
4 0 -15 0.14 0.59
3 0 -15 -0.12 0.68
-3 0 15 -0.39 0.72
-2 0 15 -0.03 0.87
-2 0 15 0.65 0.76
2 0 -15 0.22 0.78
2 0 -15 -0.97 0.55
-1 0 15 -0.79 0.70
1 0 -15 0.72 0.74
1 0 -15 -0.58 0.61
1 0 -15 -0.49 0.90
-1 0 15 -0.65 0.68
0 0 -15 -0.26 0.77
0 0 -15 1.80 0.93
0 0 -15 0.26 0.77
0 0 15 0.17 0.71
0 0 15 -0.11 0.65
0 0 -15 0.38 0.72
-1 0 -15 0.92 0.71
-1 0 -15 0.72 0.83
-1 0 -15 0.12 0.65
-1 0 -15 0.61 0.71
2 0 15 0.80 0.73
-2 0 -15 0.55 1.29
-2 0 -15 -0.17 1.07
-2 0 -15 0.25 0.58
-2 0 -15 -0.03 0.55
-2 0 -15 0.03 0.56
-3 0 -15 -0.10 0.50
3 0 15 0.40 0.86
-3 0 -15 0.16 0.58
-3 0 -15 -0.70 0.52
5 -1 -15 0.79 0.88
-5 -1 15 1.18 0.70
5 -1 -15 1.05 0.72
-5 1 15 0.91 0.85
-5 1 15 1.30 0.98
5 1 -15 1.03 0.65
4 -1 -15 11.14 1.58
4 -1 -15 14.57 1.74
-4 -1 15 13.67 1.82
-4 1 15 15.16 1.83
-4 1 15 12.12 1.69
4 1 -15 15.56 1.80
3 -1 -15 183.02 7.82
3 -1 -15 179.34 7.12
-3 -1 15 186.38 6.96
-3 1 15 184.60 6.97
3 1 -15 169.49 6.62
3 1 -15 175.65 6.74
-2 -1 15 130.41 5.70
2 -1 -15 133.48 5.67
2 -1 -15 128.65 5.71
-2 -1 15 134.57 5.67
2 1 -15 131.87 5.76
2 1 -15 126.57 5.56
-2 1 15 131.79 5.83
-2 1 15 122.53 4.97
1 -1 -15 25.00 2.14
-1 -1 15 21.38 2.26
1 -1 -15 20.92 2.31
1 -1 -15 22.17 2.29
-1 -1 15 21.69 2.26
-1 1 15 21.08 2.28
1 1 -15 22.36 2.35
1 1 -15 22.68 2.36
-1 1 15 24.79 3.39
0 -1 -15 6.25 1.47
0 -1 15 7.53 1.57
0 -1 15 9.21 1.69
0 -1 -15 7.61 1.61
0 1 -15 5.83 1.38
0 1 -15 8.30 1.34
0 1 15 7.24 1.49
0 1 -15 7.34 1.46
1 -1 15 84.61 4.04
-1 -1 -15 76.58 3.68
-1 -1 -15 73.65 4.10
-1 -1 -15 77.30 4.57
-1 1 -15 80.61 4.02
-1 1 -15 74.36 4.09
1 1 15 73.84 4.94
-1 1 -15 71.99 4.02
-1 1 -15 69.94 3.57
-2 -1 -15 296.42 10.22
-2 -1 -15 318.29 9.16
2 -1 15 295.34 8.84
-2 -1 -15 305.46 9.37
-2 -1 -15 322.80 9.47
-2 1 -15 313.23 9.68
-2 1 -15 317.50 8.96
-2 1 -15 318.06 9.54
2 1 15 320.28 9.28
-2 1 -15 305.74 9.39
-3 -1 -15 248.51 9.39
-3 -1 -15 238.31 7.04
-3 -1 -15 223.82 7.22
-3 -1 -15 240.05 6.72
-3 1 -15 252.21 9.23
-3 1 -15 246.15 7.38
-3 1 -15 242.98 6.71
3 1 15 240.34 6.83
-3 1 -15 242.99 7.08
5 -2 -15 66.21 2.94
5 -2 -15 68.25 3.17
-5 -2 15 64.85 3.20
5 2 -15 61.14 3.13
-5 2 15 62.76 3.03
-5 2 15 61.63 2.83
-4 -2 15 8.59 1.54
4 -2 -15 6.57 1.29
4 -2 -15 8.86 1.46
4 2 -15 6.48 1.19
4 2 -15 6.33 1.23
-4 2 15 6.87 1.26
-3 -2 15 10.04 1.54
3 -2 -15 12.54 1.96
3 -2 -15 10.75 2.46
-3 -2 15 10.55 2.48
3 2 -15 16.61 2.21
3 2 -15 14.44 1.79
2 -2 -15 0.31 0.82
2 -2 -15 1.75 1.38
-2 -2 15 -0.12 0.67
-2 -2 15 -0.70 0.85
2 -2 -15 0.25 0.68
2 2 -15 -0.22 0.64
-2 2 15 0.09 0.64
2 2 -15 -0.49 0.60
-2 2 15 0.67 1.46
-1 -2 15 -0.13 0.65
1 -2 -15 -0.11 0.65
-1 -2 15 0.17 0.70
1 -2 -15 -1.43 0.64
-1 2 15 0.02 0.81
1 2 -15 -0.27 0.69
-1 2 15 -0.58 0.66
1 2 -15 0.33 0.76
0 -2 -15 12.99 1.84
0 -2 -15 11.62 2.29
0 -2 -15 14.49 1.81
0 -2 15 14.74 1.94
0 2 -15 13.10 1.86
0 2 15 13.82 1.88
0 2 -15 11.61 2.52
0 2 -15 13.78 1.91
-1 -2 -15 18.28 3.27
-1 -2 -15 18.70 2.00
1 -2 15 17.53 1.89
1 -2 15 19.57 3.36
-1 -2 -15 17.50 2.01
-1 2 -15 18.94 2.16
-1 2 -15 17.75 2.02
-1 2 -15 17.88 1.78
-2 -2 -15 0.34 0.66
-2 -2 -15 2.06 0.83
2 -2 15 2.26 0.90
2 -2 15 1.26 0.74
-2 -2 -15 1.47 0.72
-2 2 -15 1.20 0.68
-2 2 -15 0.70 0.67
-2 2 -15 3.41 0.94
-2 2 -15 1.11 0.77
2 2 15 1.97 0.87
-3 -2 -15 2.91 0.79
-3 -2 -15 2.09 0.69
3 -2 15 2.38 0.72
-3 -2 -15 2.78 0.82
-3 -2 -15 1.89 0.65
-3 2 -15 2.18 0.75
-3 2 -15 3.62 0.83
-3 2 -15 2.29 0.74
3 2 15 3.01 0.86
5 -3 -15 120.29 4.28
5 -3 -15 110.38 4.55
5 3 -15 120.29 4.22
-5 3 15 128.25 4.24
4 -3 -15 6.90 1.25
-4 -3 15 5.66 1.27
4 -3 -15 11.89 1.48
-4 -3 15 8.12 1.39
-4 3 15 8.93 1.69
4 3 -15 9.54 1.49
-3 -3 15 24.38 2.23
-3 -3 15 22.03 2.02
3 -3 -15 23.94 2.21
3 -3 -15 19.79 2.13
3 3 -15 22.97 2.16
-3 3 15 21.86 2.19
-2 -3 15 13.38 1.83
2 -3 -15 12.75 1.82
2 -3 -15 14.55 1.79
2 3 -15 9.87 1.57
-2 3 15 13.52 2.55
2 3 -15 9.76 1.73
-2 3 15 11.62 1.92
-1 -3 15 13.40 1.78
1 -3 -15 12.97 1.78
1 -3 -15 13.85 1.71
1 -3 -15 11.60 1.92
1 3 -15 11.43 1.91
-1 3 15 12.81 1.92
-1 3 15 11.02 1.87
1 3 -15 9.33 2.01
0 -3 -15 70.77 3.70
0 -3 -15 71.88 4.12
0 -3 15 70.05 3.86
0 -3 -15 78.67 4.30
0 -3 -15 64.57 3.80
0 -3 15 69.79 3.61
0 3 -15 71.62 3.99
0 3 15 69.32 3.99
0 3 -15 68.04 3.93
-1 -3 -15 11.76 1.66
1 -3 15 7.10 1.51
-1 -3 -15 7.52 1.37
-1 -3 -15 9.58 1.58
1 -3 15 8.73 1.42
-1 -3 -15 9.38 1.57
1 3 15 9.00 1.57
-1 3 -15 10.79 1.61
-1 3 -15 9.77 1.60
-1 3 -15 12.24 1.69
-2 -3 -15 53.19 2.95
-2 -3 -15 54.70 2.94
2 -3 15 52.23 3.01
-2 -3 -15 50.11 2.53
-2 -3 -15 51.62 2.97
-2 3 -15 54.93 2.58
-2 3 -15 49.80 3.02
-2 3 -15 56.40 2.96
-3 -3 -15 39.67 2.42
3 -3 15 43.68 3.36
-3 -3 -15 45.73 3.39
-3 -3 -15 46.72 2.19
-3 3 -15 45.60 2.26
3 3 15 44.18 2.41
-3 3 -15 43.36 2.36
-5 4 15 10.45 1.23
4 -4 -15 141.54 5.77
4 -4 -15 130.93 4.78
-4 -4 15 132.00 4.32
4 4 -15 131.46 5.09
-4 4 15 130.67 4.92
-3 -4 15 15.96 1.72
3 -4 -15 19.20 2.50
-3 -4 15 18.90 1.96
3 -4 -15 16.88 1.88
-3 4 15 14.56 1.76
3 4 -15 17.40 1.84
3 4 -15 12.03 1.76
2 -4 -15 16.45 2.63
2 -4 -15 14.00 2.71
-2 -4 15 18.38 1.89
-2 -4 15 18.89 2.01
2 4 -15 12.71 2.63
-2 4 15 19.81 2.10
2 4 -15 19.02 1.93
-2 4 15 15.67 2.36
1 -4 -15 81.29 4.78
-1 -4 15 88.19 4.02
1 -4 -15 75.03 3.75
-1 4 15 87.41 4.55
1 4 -15 86.67 5.25
1 4 -15 85.75 4.09
0 -4 -15 2.35 1.06
0 -4 -15 0.88 0.71
0 -4 -15 1.31 0.81
0 -4 15 1.07 0.88
0 -4 15 2.31 1.36
0 4 -15 2.03 0.88
0 4 -15 0.92 0.94
0 4 15 0.56 0.95
-1 -4 -15 60.35 4.02
-1 -4 -15 68.01 3.45
1 -4 15 70.99 3.62
-1 -4 -15 69.17 3.49
-1 4 -15 69.96 3.63
-1 4 -15 65.99 2.95
-1 4 -15 71.62 3.62
1 4 15 66.25 3.66
-2 -4 -15 154.46 6.47
-2 -4 -15 139.41 4.56
-2 -4 -15 147.42 5.54
2 -4 15 154.43 5.98
-2 -4 -15 142.64 4.72
-2 4 -15 136.61 5.43
-2 4 -15 162.23 6.11
2 4 15 146.75 6.12
-2 4 -15 145.72 4.62
-4 -5 15 0.81 0.64
4 -5 -15 3.26 0.77
-4 -5 15 2.06 0.76
4 -5 -15 1.20 0.68
4 5 -15 0.62 0.63
-4 5 15 1.42 0.69
-3 -5 15 2.25 1.11
3 -5 -15 2.80 0.86
3 -5 -15 0.65 0.72
-3 -5 15 1.78 0.78
-3 5 15 1.69 0.84
3 5 -15 1.75 0.83
-3 5 15 1.81 0.93
2 -5 -15 14.93 1.85
2 -5 -15 18.64 1.94
2 -5 -15 19.83 1.76
-2 -5 15 17.45 1.84
-2 5 15 21.91 2.02
2 5 -15 19.90 1.89
2 5 -15 21.74 1.99
1 -5 -15 2.75 0.89
1 -5 -15 2.34 0.86
-1 -5 15 1.77 0.79
1 5 -15 2.95 0.95
-1 5 15 3.45 0.98
-1 5 15 1.81 0.90
0 -5 -15 3.00 0.91
0 -5 15 3.00 0.93
0 -5 -15 2.20 0.83
0 5 -15 2.27 0.97
0 5 15 3.16 1.04
0 5 -15 1.68 0.77
0 5 15 0.89 0.82
-1 -5 -15 23.60 1.91
1 -5 15 18.91 1.80
-1 -5 -15 19.07 1.71
-1 -5 -15 17.04 2.00
-1 5 -15 17.90 1.84
-1 5 -15 19.59 1.85
1 5 15 22.17 2.02
-2 -5 -15 47.16 2.35
2 -5 15 45.54 2.91
-2 5 -15 48.92 3.45
2 5 15 48.88 2.71
-2 5 -15 50.73 3.03
-3 -6 15 10.81 1.29
3 -6 -15 8.98 1.29
-3 6 15 11.56 1.86
3 6 -15 9.54 1.32
-2 -6 15 9.48 1.35
-2 -6 15 11.81 1.38
2 -6 -15 8.11 1.26
-2 6 15 10.59 1.60
-1 -6 15 9.60 1.48
1 6 -15 10.53 1.44
1 6 -15 8.41 1.21
0 -6 -15 36.65 2.76
0 -6 -15 34.00 3.00
0 -6 15 39.78 2.48
0 6 15 36.30 2.24
0 6 -15 36.19 2.41
0 6 -15 34.55 3.14
1 -6 15 47.57 2.60
-1 -6 -15 50.27 2.69
-1 6 -15 50.50 2.77
-1 6 -15 48.49 2.89
1 6 15 46.32 2.70
3 -7 -15 62.88 2.75
-3 -7 15 68.84 2.79
-3 7 15 60.22 2.77
3 7 -15 58.60 3.09
2 -7 -15 106.70 3.73
2 -7 -15 105.64 3.91
-2 -7 15 117.47 4.47
-2 7 15 109.83 4.10
-2 7 15 108.33 4.77
2 7 -15 103.98 3.86
-1 -7 15 170.94 5.60
1 -7 -15 167.66 5.18
1 -7 -15 174.17 6.56
-1 7 15 166.74 5.31
-1 7 15 168.88 5.40
0 -7 15 102.63 4.17
0 7 15 103.69 3.85
0 7 15 85.77 4.78
0 7 -15 101.74 5.04
1 -7 15 99.33 3.56
-1 -7 -15 100.38 3.65
-1 7 -15 83.35 3.45
-1 7 -15 99.82 3.70
1 7 15 101.21 3.69
-4 0 16 119.00 4.50
4 0 -16 120.38 4.37
3 0 -16 202.26 6.59
2 0 -16 31.61 2.34
2 0 -16 35.87 2.48
-2 0 16 36.15 2.54
-1 0 16 78.30 3.75
1 0 -16 71.45 4.01
1 0 -16 74.38 3.74
0 0 -16 221.38 6.11
0 0 -16 201.15 7.24
0 0 -16 223.38 7.23
0 0 16 209.25 6.98
0 0 16 236.85 7.89
1 0 16 0.52 0.88
-1 0 -16 0.75 0.93
-1 0 -16 0.17 0.80
-1 0 -16 0.04 0.60
1 0 16 1.72 0.74
-2 0 -16 421.45 10.62
2 0 16 419.85 10.65
-2 0 -16 416.20 10.16
4 -1 -16 16.91 1.44
4 -1 -16 14.19 1.43
-4 -1 16 13.25 1.45
4 1 -16 16.92 1.51
-4 1 16 17.42 1.59
3 -1 -16 2.06 0.76
3 -1 -16 1.99 0.77
3 1 -16 2.17 0.76
2 -1 -16 22.94 2.02
-2 -1 16 25.31 2.14
-2 -1 16 27.06 1.94
-2 1 16 29.14 2.26
2 1 -16 26.14 2.14
2 1 -16 23.26 2.89
1 -1 -16 65.61 3.31
-1 -1 16 68.74 3.47
1 -1 -16 72.70 3.64
-1 -1 16 67.62 3.32
-1 1 16 63.43 3.01
1 1 -16 71.53 3.51
1 1 -16 69.75 3.52
-1 1 16 66.71 3.53
0 -1 16 5.22 1.43
0 -1 -16 4.23 1.02
0 -1 -16 5.59 1.08
0 -1 -16 4.53 0.92
0 1 -16 5.07 1.25
0 1 16 4.23 1.00
0 1 -16 4.63 1.08
1 -1 16 92.22 3.89
1 -1 16 92.74 3.55
-1 -1 -16 93.03 3.52
-1 -1 -16 88.63 3.86
-1 1 -16 90.79 3.56
1 1 16 95.29 4.66
1 1 16 89.43 4.25
-1 1 -16 95.24 4.97
-1 1 -16 88.04 3.28
-2 -1 -16 1.90 0.61
2 -1 16 1.42 0.65
2 1 16 2.58 0.86
2 1 16 1.25 0.63
3 -2 -16 44.25 3.20
-3 -2 16 37.97 2.42
3 -2 -16 34.28 2.29
3 2 -16 39.02 2.13
-3 2 16 36.29 2.42
3 2 -16 40.64 2.47
2 -2 -16 34.57 2.42
-2 -2 16 38.38 2.29
-2 2 16 42.17 2.68
2 2 -16 36.92 2.36
2 2 -16 36.01 2.46
-1 -2 16 4.72 1.64
-1 -2 16 3.90 0.95
1 -2 -16 4.78 1.12
1 -2 -16 4.54 1.01
-1 2 16 4.03 1.01
1 2 -16 4.36 0.99
1 2 -16 3.78 1.04
0 -2 -16 57.84 3.54
0 -2 -16 50.18 2.51
0 2 16 47.79 2.52
0 2 -16 57.35 3.42
0 2 -16 48.81 3.88
0 2 16 53.34 3.16
-1 -2 -16 211.85 6.25
1 -2 16 217.33 6.68
1 2 16 216.18 6.36
1 2 16 219.52 7.00
-1 2 -16 212.20 6.39
3 -3 -16 3.87 0.88
3 -3 -16 3.17 1.14
-3 -3 16 3.25 1.03
3 3 -16 5.46 1.43
-3 3 16 5.96 1.10
-2 -3 16 10.04 1.29
2 -3 -16 10.01 1.32
2 3 -16 11.50 1.39
-2 3 16 10.50 1.79
-1 -3 16 0.40 0.72
1 -3 -16 1.61 0.76
-1 -3 16 1.30 0.62
1 3 -16 0.84 0.86
-1 3 16 -0.22 0.67
1 3 -16 0.33 0.61
0 -3 -16 16.31 1.66
0 -3 -16 18.87 1.57
0 -3 16 16.86 1.65
0 -3 16 17.89 1.52
0 3 -16 17.69 1.64
0 3 -16 17.87 1.65
-1 -3 -16 47.80 2.47
-1 -3 -16 56.86 2.56
1 3 16 38.14 3.58
1 3 16 50.06 2.96
-1 3 -16 52.38 2.56
-3 -4 16 14.97 1.37
3 -4 -16 14.85 1.39
3 4 -16 16.80 1.45
-3 4 16 14.47 1.39
-2 -4 16 0.68 0.64
-2 -4 16 2.04 0.72
2 -4 -16 1.07 0.63
2 4 -16 2.18 0.78
-2 4 16 1.32 0.92
-1 -4 16 24.96 2.56
1 -4 -16 26.98 2.36
1 -4 -16 26.66 2.08
1 4 -16 26.57 1.82
-1 4 16 26.03 2.00
1 4 -16 27.17 2.00
0 -4 -16 1.04 0.62
0 -4 -16 1.05 0.61
0 -4 16 1.17 0.71
0 4 -16 1.05 0.58
0 4 16 0.20 0.62
0 4 -16 1.85 0.98
-2 -5 16 68.04 2.82
-2 5 16 71.19 2.90
1 -5 -16 68.99 2.92
1 -5 -16 75.75 3.14
-1 -5 16 79.39 3.22
-1 5 16 82.40 3.32
1 5 -16 78.91 3.26
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 96829
_shelx_res_file
;
TITL JPD1599_0m_a.res in P2(1)/c
JPD1599_0m_a.res
created by SHELXL-2019/1 at 19:05:23 on 24-Aug-2024
REM Old TITL JPD1599_0m in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.109, Rweak 0.026, Alpha 0.038
REM 0.782 for 138 systematic absences, Orientation as input
REM Formula found by SHELXT: C36 Ni S4
CELL 1.54178 8.4446 14.0911 13.5880 90.000 96.133 90.000
ZERR 2.000 0.0002 0.0002 0.0002 0.000 0.001 0.000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H NI S
UNIT 72 72 2 8
TEMP -123
SIZE 0.039 0.135 0.137
L.S. 10
BOND $H
CONF
HTAB
ACTA 144.71
LIST 4
OMIT -4 1 4
OMIT 8 0 6
OMIT 8 1 6
OMIT -3 6 7
OMIT 8 1 3
OMIT 7 0 4
FMAP 2
PLAN 5
WGHT 0.040600 0.231000
FVAR 0.45304
NI1 3 0.000000 1.000000 0.500000 10.50000 0.01736 0.01340 =
0.01985 -0.00123 -0.00388 0.00354
S1 4 0.196711 0.957806 0.600775 11.00000 0.02112 0.01491 =
0.02242 -0.00326 -0.00688 0.00378
S2 4 -0.009370 0.864561 0.431133 11.00000 0.01952 0.01512 =
0.02085 -0.00226 -0.00609 0.00370
C1 1 0.233606 0.842997 0.571976 11.00000 0.01855 0.01476 =
0.01972 0.00001 0.00030 0.00224
C2 1 0.365178 0.794503 0.635202 11.00000 0.01921 0.01706 =
0.01799 -0.00301 -0.00354 0.00422
C3 1 0.523543 0.819548 0.627567 11.00000 0.02184 0.02058 =
0.01802 -0.00077 -0.00196 0.00024
AFIX 43
H3 2 0.547341 0.869239 0.584243 11.00000 -1.20000
AFIX 0
C4 1 0.647219 0.771442 0.683744 11.00000 0.01876 0.02772 =
0.02066 -0.00375 -0.00250 0.00230
C5 1 0.607983 0.701471 0.749369 11.00000 0.01984 0.02521 =
0.01980 -0.00174 -0.00387 0.00827
AFIX 43
H5 2 0.691341 0.669344 0.788443 11.00000 -1.20000
AFIX 0
C6 1 0.450817 0.676943 0.759724 11.00000 0.02463 0.01877 =
0.01746 -0.00111 -0.00010 0.00628
C7 1 0.329147 0.724164 0.700868 11.00000 0.01844 0.01839 =
0.02183 -0.00132 -0.00152 0.00275
AFIX 43
H7 2 0.221118 0.707946 0.705910 11.00000 -1.20000
AFIX 0
C8 1 0.819060 0.793498 0.671850 11.00000 0.02047 0.04947 =
0.03342 0.00551 -0.00117 -0.00076
AFIX 137
H8A 2 0.884086 0.784314 0.735298 11.00000 -1.50000
H8B 2 0.828065 0.859488 0.650366 11.00000 -1.50000
H8C 2 0.856592 0.751012 0.622164 11.00000 -1.50000
AFIX 0
C9 1 0.413740 0.601205 0.831996 11.00000 0.02891 0.02573 =
0.02509 0.00521 0.00090 0.00563
AFIX 137
H9A 2 0.299904 0.602821 0.840280 11.00000 -1.50000
H9B 2 0.475912 0.612633 0.896001 11.00000 -1.50000
H9C 2 0.441270 0.538868 0.806746 11.00000 -1.50000
AFIX 0
C10 1 0.140435 0.799764 0.493817 11.00000 0.01668 0.01584 =
0.01936 0.00125 -0.00085 0.00267
C11 1 0.167721 0.703410 0.455610 11.00000 0.02481 0.01553 =
0.01683 0.00063 -0.00189 0.00365
C12 1 0.322412 0.673052 0.444883 11.00000 0.02445 0.01845 =
0.01908 0.00108 -0.00079 0.00362
AFIX 43
H12 2 0.409948 0.712794 0.466938 11.00000 -1.20000
AFIX 0
C13 1 0.350404 0.585917 0.402604 11.00000 0.03261 0.02030 =
0.01785 0.00271 0.00364 0.00738
C14 1 0.221388 0.527900 0.371693 11.00000 0.04367 0.01671 =
0.02185 -0.00282 0.00302 0.00460
AFIX 43
H14 2 0.239969 0.467764 0.343480 11.00000 -1.20000
AFIX 0
C15 1 0.065298 0.555961 0.381155 11.00000 0.03583 0.01919 =
0.02374 -0.00287 -0.00061 -0.00233
C16 1 0.039433 0.644173 0.422903 11.00000 0.02517 0.01882 =
0.02434 -0.00145 -0.00083 0.00059
AFIX 43
H16 2 -0.066303 0.664398 0.429274 11.00000 -1.20000
AFIX 0
C17 1 0.517984 0.557295 0.387113 11.00000 0.03814 0.02763 =
0.03109 0.00060 0.01137 0.01233
AFIX 137
H17A 2 0.524013 0.488055 0.381859 11.00000 -1.50000
H17B 2 0.591452 0.578953 0.443336 11.00000 -1.50000
H17C 2 0.547411 0.586274 0.326076 11.00000 -1.50000
AFIX 0
C18 1 -0.071973 0.491933 0.345819 11.00000 0.04467 0.02716 =
0.04109 -0.01073 0.00036 -0.01079
AFIX 137
H18A 2 -0.157674 0.529667 0.310700 11.00000 -1.50000
H18B 2 -0.111446 0.460583 0.402777 11.00000 -1.50000
H18C 2 -0.036098 0.443897 0.300991 11.00000 -1.50000
AFIX 0
HKLF 4
REM JPD1599_0m_a.res in P2(1)/c
REM wR2 = 0.0660, GooF = S = 1.076, Restrained GooF = 1.076 for all data
REM R1 = 0.0238 for 2827 Fo > 4sig(Fo) and 0.0428 for all 3139 data
REM 191 parameters refined using 0 restraints
END
WGHT 0.0406 0.2311
REM No hydrogen bonds found for HTAB generation
REM Highest difference peak 0.286, deepest hole -0.301, 1-sigma level 0.051
Q1 1 0.1455 0.7486 0.4807 11.00000 0.05 0.29
Q2 1 0.5815 0.7988 0.6609 11.00000 0.05 0.28
Q3 1 0.3933 0.6962 0.7289 11.00000 0.05 0.28
Q4 1 -0.0498 0.4255 0.3681 11.00000 0.05 0.27
Q5 1 0.3051 0.8156 0.6033 11.00000 0.05 0.27
;
_shelx_res_checksum 84046
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Ni Ni1 0.000000 1.000000 0.500000 0.01729(9) Uani d 1 . .
S S1 0.19671(3) 0.95781(2) 0.60078(2) 0.02015(9) Uani d 1 . .
S S2 -0.00937(3) 0.86456(2) 0.43113(2) 0.01909(9) Uani d 1 . .
C C1 0.23361(13) 0.84300(9) 0.57198(9) 0.0178(2) Uani d 1 . .
C C2 0.36518(14) 0.79450(8) 0.63520(8) 0.0185(2) Uani d 1 . .
C C3 0.52354(14) 0.81955(9) 0.62757(9) 0.0204(2) Uani d 1 . .
H H3 0.547341 0.869239 0.584243 0.025 Uiso calc 1 . .
C C4 0.64722(14) 0.77144(10) 0.68374(9) 0.0227(2) Uani d 1 . .
C C5 0.60798(14) 0.70147(9) 0.74937(9) 0.0220(2) Uani d 1 . .
H H5 0.691341 0.669344 0.788443 0.026 Uiso calc 1 . .
C C6 0.45082(14) 0.67694(9) 0.75972(9) 0.0205(2) Uani d 1 . .
C C7 0.32915(14) 0.72416(9) 0.70087(9) 0.0198(2) Uani d 1 . .
H H7 0.221118 0.707946 0.705910 0.024 Uiso calc 1 . .
C C8 0.81906(16) 0.79350(13) 0.67185(11) 0.0347(3) Uani d 1 . .
H H8A 0.884086 0.784314 0.735298 0.052 Uiso calc 1 . .
H H8B 0.828065 0.859488 0.650366 0.052 Uiso calc 1 . .
H H8C 0.856592 0.751012 0.622164 0.052 Uiso calc 1 . .
C C9 0.41374(16) 0.60121(10) 0.83200(10) 0.0267(3) Uani d 1 . .
H H9A 0.299904 0.602821 0.840280 0.040 Uiso calc 1 . .
H H9B 0.475912 0.612633 0.896001 0.040 Uiso calc 1 . .
H H9C 0.441270 0.538868 0.806746 0.040 Uiso calc 1 . .
C C10 0.14043(13) 0.79976(8) 0.49382(8) 0.0175(2) Uani d 1 . .
C C11 0.16772(14) 0.70341(9) 0.45561(9) 0.0194(2) Uani d 1 . .
C C12 0.32241(15) 0.67305(9) 0.44488(9) 0.0209(2) Uani d 1 . .
H H12 0.409948 0.712794 0.466938 0.025 Uiso calc 1 . .
C C13 0.35040(16) 0.58592(9) 0.40260(9) 0.0235(2) Uani d 1 . .
C C14 0.22139(17) 0.52790(9) 0.37169(9) 0.0274(3) Uani d 1 . .
H H14 0.239969 0.467764 0.343480 0.033 Uiso calc 1 . .
C C15 0.06530(17) 0.55596(10) 0.38116(10) 0.0265(3) Uani d 1 . .
C C16 0.03943(15) 0.64417(9) 0.42290(9) 0.0230(2) Uani d 1 . .
H H16 -0.066303 0.664398 0.429274 0.028 Uiso calc 1 . .
C C17 0.51798(17) 0.55730(11) 0.38711(11) 0.0317(3) Uani d 1 . .
H H17A 0.524013 0.488055 0.381859 0.048 Uiso calc 1 . .
H H17B 0.591452 0.578953 0.443336 0.048 Uiso calc 1 . .
H H17C 0.547411 0.586274 0.326076 0.048 Uiso calc 1 . .
C C18 -0.0720(2) 0.49193(11) 0.34582(13) 0.0379(3) Uani d 1 . .
H H18A -0.157674 0.529667 0.310700 0.057 Uiso calc 1 . .
H H18B -0.111446 0.460583 0.402777 0.057 Uiso calc 1 . .
H H18C -0.036098 0.443897 0.300991 0.057 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
Ni1 0.01736(15) 0.01340(15) 0.01985(15) 0.00354(9) -0.00388(11) -0.00123(10)
S1 0.02112(15) 0.01491(15) 0.02242(15) 0.00378(9) -0.00688(11) -0.00326(10)
S2 0.01952(15) 0.01512(14) 0.02085(14) 0.00370(9) -0.00609(10) -0.00226(10)
C1 0.0185(5) 0.0148(5) 0.0197(5) 0.0022(4) 0.0003(4) 0.0000(4)
C2 0.0192(5) 0.0171(5) 0.0180(5) 0.0042(4) -0.0035(4) -0.0030(4)
C3 0.0218(6) 0.0206(6) 0.0180(5) 0.0002(4) -0.0020(4) -0.0008(4)
C4 0.0188(5) 0.0277(6) 0.0207(5) 0.0023(5) -0.0025(4) -0.0037(5)
C5 0.0198(6) 0.0252(6) 0.0198(5) 0.0083(4) -0.0039(4) -0.0017(5)
C6 0.0246(6) 0.0188(6) 0.0175(5) 0.0063(4) -0.0001(4) -0.0011(4)
C7 0.0184(5) 0.0184(5) 0.0218(5) 0.0027(4) -0.0015(4) -0.0013(4)
C8 0.0205(6) 0.0495(9) 0.0334(7) -0.0008(6) -0.0012(5) 0.0055(7)
C9 0.0289(6) 0.0257(6) 0.0251(6) 0.0056(5) 0.0009(5) 0.0052(5)
C10 0.0167(5) 0.0158(5) 0.0194(5) 0.0027(4) -0.0008(4) 0.0013(4)
C11 0.0248(6) 0.0155(6) 0.0168(5) 0.0036(4) -0.0019(4) 0.0006(4)
C12 0.0245(6) 0.0184(6) 0.0191(5) 0.0036(4) -0.0008(4) 0.0011(4)
C13 0.0326(6) 0.0203(6) 0.0178(5) 0.0074(5) 0.0036(5) 0.0027(4)
C14 0.0437(8) 0.0167(6) 0.0218(6) 0.0046(5) 0.0030(5) -0.0028(5)
C15 0.0358(7) 0.0192(6) 0.0237(6) -0.0023(5) -0.0006(5) -0.0029(5)
C16 0.0252(6) 0.0188(6) 0.0243(6) 0.0006(4) -0.0008(5) -0.0014(5)
C17 0.0381(7) 0.0276(7) 0.0311(7) 0.0123(6) 0.0114(6) 0.0006(5)
C18 0.0447(8) 0.0272(7) 0.0411(8) -0.0108(6) 0.0004(7) -0.0107(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Ni1 S1 3_576 . 180.0 ?
S1 Ni1 S2 3_576 3_576 91.279(10) ?
S1 Ni1 S2 . 3_576 88.723(10) ?
S1 Ni1 S2 3_576 . 88.721(10) ?
S1 Ni1 S2 . . 91.278(10) ?
S2 Ni1 S2 3_576 . 180.0 ?
C1 S1 Ni1 . . 105.55(4) ?
C10 S2 Ni1 . . 105.63(4) ?
C10 C1 C2 . . 124.25(11) ?
C10 C1 S1 . . 119.28(9) ?
C2 C1 S1 . . 116.46(9) ?
C7 C2 C3 . . 120.32(10) ?
C7 C2 C1 . . 119.67(11) ?
C3 C2 C1 . . 120.01(11) ?
C2 C3 C4 . . 120.06(12) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 118.48(11) ?
C5 C4 C8 . . 120.76(11) ?
C3 C4 C8 . . 120.75(12) ?
C4 C5 C6 . . 122.32(11) ?
C4 C5 H5 . . 118.8 ?
C6 C5 H5 . . 118.8 ?
C5 C6 C7 . . 118.23(12) ?
C5 C6 C9 . . 120.56(11) ?
C7 C6 C9 . . 121.20(11) ?
C2 C7 C6 . . 120.53(11) ?
C2 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
C4 C8 H8A . . 109.5 ?
C4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C1 C10 C11 . . 124.90(10) ?
C1 C10 S2 . . 118.26(9) ?
C11 C10 S2 . . 116.69(8) ?
C12 C11 C16 . . 118.96(11) ?
C12 C11 C10 . . 119.99(11) ?
C16 C11 C10 . . 120.89(11) ?
C13 C12 C11 . . 121.14(12) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C12 C13 C14 . . 118.88(12) ?
C12 C13 C17 . . 119.92(13) ?
C14 C13 C17 . . 121.15(12) ?
C13 C14 C15 . . 121.53(12) ?
C13 C14 H14 . . 119.2 ?
C15 C14 H14 . . 119.2 ?
C16 C15 C14 . . 118.76(12) ?
C16 C15 C18 . . 121.02(13) ?
C14 C15 C18 . . 120.22(13) ?
C15 C16 C11 . . 120.72(12) ?
C15 C16 H16 . . 119.6 ?
C11 C16 H16 . . 119.6 ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 S1 3_576 2.1218(3) ?
Ni1 S1 . 2.1218(3) ?
Ni1 S2 3_576 2.1233(3) ?
Ni1 S2 . 2.1233(3) ?
S1 C1 . 1.7010(12) ?
S2 C10 . 1.7115(11) ?
C1 C10 . 1.3927(16) ?
C1 C2 . 1.4952(15) ?
C2 C7 . 1.3889(17) ?
C2 C3 . 1.3976(17) ?
C3 C4 . 1.4009(17) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3929(19) ?
C4 C8 . 1.5095(18) ?
C5 C6 . 1.3931(18) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.4009(17) ?
C6 C9 . 1.5057(17) ?
C7 H7 . 0.9500 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 C11 . 1.4804(16) ?
C11 C12 . 1.3969(17) ?
C11 C16 . 1.4018(18) ?
C12 C13 . 1.3865(18) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.391(2) ?
C13 C17 . 1.5077(18) ?
C14 C15 . 1.395(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3932(18) ?
C15 C18 . 1.5064(19) ?
C16 H16 . 0.9500 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 S1 C1 C10 . . . . 1.02(11) ?
Ni1 S1 C1 C2 . . . . -177.97(8) ?
C10 C1 C2 C7 . . . . -70.01(16) ?
S1 C1 C2 C7 . . . . 108.92(11) ?
C10 C1 C2 C3 . . . . 109.54(14) ?
S1 C1 C2 C3 . . . . -71.52(13) ?
C7 C2 C3 C4 . . . . 2.22(18) ?
C1 C2 C3 C4 . . . . -177.33(11) ?
C2 C3 C4 C5 . . . . -2.46(18) ?
C2 C3 C4 C8 . . . . 176.27(12) ?
C3 C4 C5 C6 . . . . 1.02(19) ?
C8 C4 C5 C6 . . . . -177.71(13) ?
C4 C5 C6 C7 . . . . 0.68(19) ?
C4 C5 C6 C9 . . . . -179.67(12) ?
C3 C2 C7 C6 . . . . -0.47(18) ?
C1 C2 C7 C6 . . . . 179.08(11) ?
C5 C6 C7 C2 . . . . -0.96(18) ?
C9 C6 C7 C2 . . . . 179.39(11) ?
C2 C1 C10 C11 . . . . -6.39(19) ?
S1 C1 C10 C11 . . . . 174.70(9) ?
C2 C1 C10 S2 . . . . 178.12(9) ?
S1 C1 C10 S2 . . . . -0.78(14) ?
Ni1 S2 C10 C1 . . . . 0.13(11) ?
Ni1 S2 C10 C11 . . . . -175.73(8) ?
C1 C10 C11 C12 . . . . -41.64(18) ?
S2 C10 C11 C12 . . . . 133.91(10) ?
C1 C10 C11 C16 . . . . 143.13(12) ?
S2 C10 C11 C16 . . . . -41.32(15) ?
C16 C11 C12 C13 . . . . 0.06(18) ?
C10 C11 C12 C13 . . . . -175.26(11) ?
C11 C12 C13 C14 . . . . -0.76(18) ?
C11 C12 C13 C17 . . . . 176.79(11) ?
C12 C13 C14 C15 . . . . 0.83(19) ?
C17 C13 C14 C15 . . . . -176.69(13) ?
C13 C14 C15 C16 . . . . -0.2(2) ?
C13 C14 C15 C18 . . . . 179.27(13) ?
C14 C15 C16 C11 . . . . -0.5(2) ?
C18 C15 C16 C11 . . . . -179.98(13) ?
C12 C11 C16 C15 . . . . 0.60(18) ?
C10 C11 C16 C15 . . . . 175.88(12) ?