#------------------------------------------------------------------------------
#$Date: 2025-05-10 02:49:48 +0100 (Sat, 10 May 2025) $
#$Revision: 299611 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023492.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_2023492
loop_
_publ_author_name
'Razzoqova, Surayyo'
'Ruzimov, Yodgor'
'Toshov, Akobir'
'Torambetov, Batirbay'
'Ibragimov, Aziz'
'Ashurov, Jamshid'
'Kadirova, Shakhnoza'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of a
coordination compound of cadmium nitrate with 2-aminobenzoxazole
;
_journal_coeditor_code WM5756
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025004049
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Cd (N O3)2 (C7 H6 N2 O)4]'
_chemical_formula_moiety 'C28 H24 Cd N10 O10'
_chemical_formula_sum 'C28 H24 Cd N10 O10'
_chemical_formula_weight 772.97
_chemical_name_systematic
;
Tetrakis(2-aminobenzoxazole-\kN^1^)bis(nitrato-\kO)cadmium(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 109.182(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.9012(3)
_cell_length_b 11.0897(2)
_cell_length_c 18.9475(5)
_cell_measurement_reflns_used 4500
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 70.7520
_cell_measurement_theta_min 4.8930
_cell_volume 3155.69(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009), MERCURY (Macrae et al.,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0844
_diffrn_reflns_av_unetI/netI 0.0744
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 12616
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.112
_diffrn_reflns_theta_min 4.943
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 6.186
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.01596
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.627
_exptl_crystal_description block
_exptl_crystal_F_000 1560
_exptl_crystal_size_max 0.10
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.556
_refine_diff_density_min -0.949
_refine_ls_extinction_coef 0.00041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.013
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 223
_refine_ls_number_reflns 3014
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.013
_refine_ls_R_factor_all 0.0632
_refine_ls_R_factor_gt 0.0486
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1182
_refine_ls_wR_factor_ref 0.1278
_reflns_number_gt 2324
_reflns_number_total 3014
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5756.cif
_cod_data_source_block I
_cod_original_cell_volume 3155.70(13)
_cod_database_code 2023492
_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_hkl_file
;
0 0 1 0.56 0.49
0 0 1 1.05 0.56
0 0 -1 0.13 0.38
0 0 2 4636.22 454.44
0 0 2 4386.11 454.75
0 0 -2 5378.51 454.13
0 0 2 4684.96 454.41
0 0 -2 4870.04 454.42
0 0 3 1.67 1.68
0 0 3 -0.53 1.71
0 0 -3 0.24 0.83
0 0 3 0.41 1.46
0 0 -3 0.39 1.43
0 0 4 967.79 92.36
0 0 4 969.25 92.69
0 0 -4 961.94 91.32
0 0 4 953.05 92.35
0 0 -4 981.30 92.26
0 0 5 1.41 2.95
0 0 5 0.73 3.18
0 0 5 3.69 2.83
0 0 -5 0.67 2.52
0 0 6 2434.56 236.44
0 0 6 2434.59 236.71
0 0 6 2615.78 236.43
0 0 7 -1.03 3.64
0 0 7 1.14 3.30
0 0 8 1113.18 105.55
0 0 8 1041.59 105.94
0 0 9 1.65 4.15
0 0 10 1065.40 106.96
0 0 11 2.28 5.73
0 0 -11 -3.93 5.45
0 0 12 695.21 70.24
0 0 12 532.71 63.25
0 0 12 591.36 64.73
0 0 13 4.09 11.35
0 0 13 -2.79 7.01
0 0 13 -2.95 6.98
0 0 14 374.80 50.54
0 0 14 529.24 58.25
0 0 15 4.58 12.11
0 0 16 303.63 44.34
0 0 17 4.24 9.40
0 0 18 105.02 21.22
0 -2 0 1145.30 131.84
0 2 0 1493.91 130.10
0 -2 -1 3.58 4.35
0 -2 1 1.20 3.90
0 2 -1 1.00 1.52
0 2 -1 3.08 2.02
0 2 1 -1.40 5.24
0 2 1 1.91 1.34
0 2 -2 4838.81 401.04
0 2 -2 4336.31 400.99
0 -2 -2 3407.21 401.90
0 -2 2 3495.15 402.13
0 2 2 4471.55 400.31
0 2 -2 4179.25 400.35
0 2 2 4206.26 403.43
0 2 2 4405.54 399.70
0 2 2 4386.06 400.45
0 -2 -3 2.23 4.76
0 2 -3 8.34 3.48
0 -2 3 -3.57 5.18
0 2 3 1.01 4.56
0 2 3 1.66 2.19
0 2 -3 3.53 2.16
0 2 -3 6.45 2.92
0 2 3 2.38 2.60
0 2 3 4.21 2.10
0 2 -4 5174.89 502.68
0 -2 -4 4312.07 502.71
0 -2 4 4923.04 503.55
0 2 4 6732.18 503.36
0 2 -4 5325.96 502.07
0 2 4 5317.20 501.91
0 2 4 5413.14 502.22
0 2 4 5611.14 501.51
0 2 5 209.89 19.49
0 2 5 170.48 18.67
0 2 -5 180.93 18.86
0 2 5 159.57 18.18
0 2 -5 145.88 19.12
0 2 6 2007.23 194.10
0 2 6 1929.13 189.43
0 2 6 2134.03 190.05
0 -2 6 2135.13 191.57
0 2 -6 1815.92 190.10
0 -2 -6 2007.93 190.38
0 -2 7 1.71 5.17
0 2 7 8.82 7.38
0 2 7 -2.08 3.80
0 -2 7 10.32 5.24
0 -2 -7 8.79 4.46
0 2 -7 16.16 5.10
0 -2 8 1547.48 141.92
0 2 8 1792.04 145.19
0 -2 8 1439.38 140.45
0 2 8 1374.73 138.41
0 2 -8 1310.15 139.04
0 -2 -8 1393.44 139.61
0 -2 9 76.39 14.32
0 2 9 98.42 16.75
0 -2 9 76.36 13.68
0 2 -9 62.87 11.57
0 -2 -9 73.11 12.36
0 -2 10 494.08 55.32
0 2 10 610.07 58.02
0 -2 10 475.91 54.79
0 -2 -10 436.89 53.27
0 2 -10 537.13 54.33
0 -2 -11 26.48 8.65
0 -2 11 30.32 10.46
0 -2 11 27.81 9.10
0 -2 12 129.94 22.56
0 2 12 183.72 26.96
0 -2 12 150.01 23.46
0 -2 12 207.16 32.86
0 -2 12 153.73 24.37
0 2 12 121.25 23.05
0 2 12 154.77 22.69
0 -2 13 3.10 7.78
0 2 13 6.73 9.33
0 2 13 10.55 8.82
0 -2 13 -5.13 13.56
0 -2 13 -3.45 8.15
0 2 13 -3.60 11.25
0 2 13 -3.50 8.27
0 2 13 -2.74 6.87
0 -2 14 136.71 24.22
0 2 14 130.67 24.57
0 2 14 130.78 24.53
0 -2 14 186.22 32.09
0 -2 14 164.04 27.50
0 2 14 99.76 23.89
0 2 14 112.40 23.69
0 2 14 155.55 23.71
0 -2 15 27.94 10.71
0 2 15 25.56 12.34
0 2 15 40.33 14.48
0 -2 15 31.32 16.71
0 -2 15 25.35 15.40
0 2 15 48.21 15.06
0 2 15 81.42 18.10
0 2 15 48.80 13.23
0 2 16 81.53 21.34
0 -2 16 98.51 22.46
0 -2 16 149.88 28.46
0 2 16 145.85 25.35
0 2 16 122.00 23.02
0 2 16 99.49 21.41
0 2 17 25.19 13.17
0 2 17 10.15 9.87
0 -2 17 12.73 11.82
0 2 17 7.94 9.46
0 2 18 60.34 16.82
0 -2 18 70.96 17.65
0 2 18 98.74 20.53
0 2 19 8.87 9.61
0 2 20 53.17 13.26
0 2 21 -3.59 5.61
0 -2 21 3.28 5.14
0 -4 0 220.60 26.60
0 4 0 121.83 22.31
0 -4 1 234.21 30.04
0 -4 -1 233.65 29.15
0 4 1 163.24 26.17
0 -4 2 3400.49 317.02
0 -4 -2 3281.59 315.47
0 4 2 3267.75 309.77
0 4 -2 3548.09 310.45
0 4 2 2772.24 313.23
0 4 -3 431.45 48.57
0 -4 3 493.35 55.30
0 -4 -3 407.26 51.89
0 4 -3 514.02 49.39
0 4 3 480.70 51.78
0 4 -3 514.14 49.01
0 4 3 487.82 48.40
0 -4 4 3333.68 301.60
0 -4 -4 2413.48 296.36
0 4 -4 3159.51 294.62
0 4 4 3072.57 294.07
0 4 4 3510.41 297.18
0 4 -4 3269.17 295.25
0 4 -5 298.04 34.49
0 4 5 326.00 34.18
0 4 -5 345.87 34.72
0 4 5 366.80 35.82
0 4 5 246.34 36.81
0 4 6 1202.01 124.27
0 4 -6 1254.35 124.64
0 4 6 1146.31 127.87
0 4 6 1439.60 125.14
0 4 -6 1318.64 124.45
0 4 -7 34.63 8.21
0 4 7 26.54 7.02
0 4 -7 30.46 7.23
0 4 7 23.63 9.91
0 4 -7 24.31 6.41
0 4 -8 77.00 13.98
0 4 8 91.89 16.78
0 -4 8 94.19 15.57
0 -4 -9 182.29 25.03
0 -4 9 177.41 25.86
0 4 9 227.87 29.72
0 -4 9 219.82 29.55
0 -4 10 311.51 43.34
0 -4 10 312.57 40.50
0 -4 10 370.47 42.01
0 -4 10 288.21 37.58
0 -4 -10 308.02 37.13
0 4 10 385.69 41.82
0 4 10 265.38 37.78
0 4 10 280.59 36.37
0 -4 11 89.58 22.12
0 4 11 100.16 19.76
0 -4 11 84.04 19.66
0 -4 11 103.97 18.29
0 -4 -11 84.60 16.42
0 -4 11 60.11 17.50
0 4 11 87.28 18.10
0 4 11 98.11 18.70
0 4 11 100.05 16.97
0 -4 12 353.78 47.03
0 -4 12 389.77 49.31
0 -4 12 356.72 45.03
0 4 12 367.11 44.80
0 -4 12 290.51 40.69
0 -4 -12 289.84 40.49
0 4 12 412.07 44.95
0 4 12 295.04 42.51
0 4 12 334.20 41.15
0 -4 13 4.24 12.28
0 4 13 7.35 11.08
0 -4 13 -3.88 9.18
0 -4 13 9.86 9.11
0 -4 -13 3.11 4.50
0 -4 13 -4.83 12.76
0 4 13 -3.74 9.88
0 4 13 2.89 7.26
0 4 14 279.09 43.64
0 4 14 360.70 48.18
0 4 14 397.19 48.99
0 4 14 471.13 52.11
0 -4 14 468.96 55.62
0 -4 15 -5.14 14.90
0 4 15 3.92 10.37
0 4 15 -3.75 10.39
0 4 15 -4.14 12.48
0 4 15 3.01 7.13
0 -4 16 222.66 35.62
0 4 16 237.81 33.60
0 4 16 225.92 32.66
0 4 16 181.16 32.28
0 4 16 162.79 27.18
0 4 17 35.00 14.78
0 -4 17 68.61 18.93
0 4 17 82.26 18.46
0 4 17 55.59 16.95
0 -4 18 96.54 19.52
0 4 18 91.63 19.52
0 -4 19 -2.45 7.67
0 4 19 -6.36 9.21
0 4 20 84.20 15.32
0 -4 20 55.53 11.94
0 4 20 80.43 15.62
0 6 0 1647.80 188.84
0 -6 0 2445.04 197.74
0 6 1 218.74 31.55
0 6 1 270.80 29.12
0 6 -1 166.46 30.30
0 6 1 227.57 31.37
0 6 -1 235.55 31.24
0 -6 1 319.00 39.05
0 -6 -1 250.70 35.64
0 6 2 271.72 33.02
0 6 2 285.97 29.70
0 6 -2 296.72 30.07
0 6 -2 206.80 30.21
0 6 2 237.44 31.48
0 -6 -2 270.78 36.13
0 -6 2 264.11 38.44
0 6 3 5.12 4.66
0 6 3 7.45 7.58
0 6 -3 21.56 6.82
0 6 3 15.45 8.42
0 6 -3 20.99 8.12
0 -6 -3 33.34 12.83
0 -6 3 4.16 12.58
0 6 4 29.14 7.45
0 6 4 51.70 12.08
0 6 4 13.23 9.04
0 6 -4 31.91 9.00
0 6 -4 45.36 9.52
0 6 4 27.11 10.08
0 -6 4 43.37 16.86
0 -6 -4 24.13 10.18
0 6 -5 9.90 5.78
0 6 -5 3.61 4.33
0 6 5 8.41 6.61
0 6 5 13.83 8.04
0 6 -6 419.30 49.92
0 6 6 470.25 53.54
0 6 -6 438.94 49.55
0 6 6 529.30 51.45
0 -6 7 4.21 12.18
0 -6 7 11.83 8.57
0 6 7 2.73 6.85
0 6 -7 -2.09 5.80
0 6 7 3.06 7.23
0 6 7 -1.92 4.25
0 6 7 -2.09 5.25
0 6 8 1129.58 121.38
0 6 8 1220.80 124.25
0 6 8 1294.05 126.38
0 -6 8 1114.25 124.87
0 -6 8 1507.19 134.87
0 -6 9 15.21 15.86
0 -6 9 3.63 9.61
0 -6 9 -3.56 8.41
0 -6 9 5.54 6.56
0 -6 -9 2.62 5.36
0 6 9 10.07 8.42
0 6 9 -2.43 6.09
0 -6 10 258.59 38.92
0 -6 10 313.80 39.79
0 -6 10 260.24 35.82
0 -6 -10 292.36 36.01
0 6 10 309.70 39.82
0 6 10 243.21 34.01
0 -6 11 35.31 15.97
0 -6 11 60.56 15.93
0 6 11 58.79 15.24
0 -6 11 75.32 15.16
0 -6 -11 62.19 14.35
0 6 11 73.12 14.98
0 6 11 47.80 14.57
0 6 11 27.85 10.75
0 6 12 282.46 38.60
0 6 12 324.02 41.64
0 6 12 376.47 42.42
0 -6 12 228.98 37.70
0 -6 12 446.24 50.02
0 6 13 8.90 8.61
0 -6 13 9.87 7.80
0 6 13 7.33 9.71
0 6 13 -3.46 8.70
0 6 14 26.40 10.67
0 -6 14 20.48 10.84
0 6 14 53.57 17.56
0 6 14 56.70 16.16
0 6 14 53.44 14.38
0 -6 14 43.15 16.49
0 6 15 2.79 7.76
0 -6 15 -3.40 8.99
0 6 15 3.53 8.87
0 6 15 3.78 10.01
0 6 15 7.63 10.59
0 -6 15 -15.08 12.62
0 6 16 100.17 20.92
0 6 16 94.29 20.30
0 6 16 71.38 15.63
0 -6 16 105.06 19.35
0 -6 16 71.76 16.74
0 -6 17 -2.46 6.83
0 6 17 -3.46 10.04
0 6 17 -6.63 6.14
0 -6 17 -2.47 7.46
0 6 18 120.16 20.34
0 -6 18 78.42 15.20
0 -6 19 3.19 4.62
0 6 19 2.14 6.22
0 6 19 2.26 6.56
0 8 0 668.02 70.78
0 8 0 611.15 69.51
0 8 0 673.97 68.96
0 8 0 651.86 70.93
0 -8 0 562.80 73.79
0 -8 1 111.74 24.00
0 -8 -1 90.60 22.10
0 8 1 52.02 16.58
0 8 -1 98.75 19.17
0 8 1 140.09 19.40
0 8 -1 118.54 18.59
0 -8 1 108.06 18.66
0 8 1 111.97 19.80
0 8 1 140.17 20.63
0 8 -1 125.38 20.76
0 8 2 645.11 70.38
0 8 2 699.66 71.16
0 8 -2 665.52 69.57
0 8 2 662.82 71.68
0 8 -2 603.73 70.16
0 -8 2 519.56 73.36
0 -8 -2 578.76 74.17
0 8 2 784.79 72.65
0 -8 2 631.49 70.26
0 8 3 127.01 21.12
0 8 -3 108.45 19.56
0 8 -3 124.67 20.21
0 8 3 121.88 21.44
0 -8 -3 133.77 24.76
0 -8 3 152.36 27.51
0 8 3 159.64 22.88
0 -8 3 139.94 22.26
0 8 4 530.55 57.23
0 8 4 503.56 57.37
0 8 -4 524.68 56.63
0 -8 -4 455.54 59.01
0 -8 4 564.50 64.76
0 8 4 671.41 59.72
0 -8 4 359.78 55.53
0 -8 5 24.00 10.79
0 8 -5 10.49 7.81
0 8 5 37.34 10.85
0 8 5 7.95 7.23
0 8 5 42.31 10.98
0 -8 6 90.99 18.33
0 8 6 73.82 15.68
0 8 6 61.67 14.23
0 8 -6 74.54 14.83
0 8 7 79.65 16.32
0 -8 7 64.73 15.54
0 8 7 99.66 17.20
0 8 8 79.25 16.61
0 -8 8 107.90 19.53
0 -8 8 60.73 15.45
0 8 8 89.62 16.47
0 8 9 5.82 7.32
0 -8 9 5.80 7.68
0 -8 9 3.30 7.83
0 8 9 5.32 5.91
0 -8 10 271.75 37.07
0 8 10 293.93 37.32
0 -8 11 15.98 10.17
0 8 11 23.75 9.79
0 -8 12 144.87 24.95
0 -8 12 139.00 24.43
0 8 12 150.51 23.62
0 -8 13 15.94 10.01
0 -8 13 16.36 10.63
0 8 13 2.73 6.91
0 -8 14 98.62 19.71
0 8 14 96.86 17.53
0 -8 15 -5.42 9.06
0 8 15 4.31 5.98
0 -8 16 35.20 9.88
0 8 16 31.78 8.27
0 -8 17 8.23 6.05
0 10 0 46.55 11.86
0 10 1 29.83 9.30
0 -10 1 14.89 9.55
0 10 2 161.33 23.20
0 -10 2 128.81 22.97
0 10 3 17.84 8.19
0 -10 3 23.93 10.48
0 10 4 425.91 47.55
0 -10 4 381.09 48.04
0 10 5 17.96 10.12
0 -10 5 5.23 6.27
0 -10 5 20.21 10.01
0 10 6 675.97 64.86
0 -10 6 525.07 63.50
0 -10 6 544.45 62.92
0 10 7 2.49 6.90
0 -10 7 -2.53 6.35
0 -10 7 2.70 8.46
0 10 8 175.32 23.44
0 -10 8 146.97 23.70
0 -10 8 148.69 23.17
0 10 9 13.65 7.93
0 -10 9 14.57 7.69
0 -10 9 10.19 7.48
0 10 10 39.90 10.99
0 -10 10 61.35 13.17
0 -10 10 54.53 12.32
0 -10 11 2.28 6.89
0 -10 12 37.82 9.21
0 -10 12 21.22 8.75
0 -10 13 -10.49 6.07
0 -10 13 -3.68 5.80
0 -10 14 54.12 10.27
0 -10 14 58.37 10.79
0 12 1 20.44 6.95
0 12 2 119.95 17.17
0 -12 2 104.44 18.09
0 12 3 8.78 5.63
0 -12 3 22.07 7.92
0 12 4 34.84 8.94
0 -12 4 40.18 9.82
0 12 5 27.21 7.58
0 -12 5 11.99 6.48
0 12 6 17.83 6.60
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13 1 3 226.13 31.44
13 -1 3 231.00 30.56
13 1 3 244.60 32.63
13 1 3 227.03 32.16
13 1 3 211.56 29.64
13 -1 3 202.64 29.24
13 -1 3 280.08 34.52
13 1 3 280.71 34.95
13 1 3 248.30 31.93
13 1 4 55.52 13.72
13 -1 4 12.73 7.41
13 1 4 29.24 10.89
13 1 4 17.36 9.93
13 -1 4 36.04 10.04
13 1 4 36.09 12.77
13 1 4 23.73 10.11
13 -1 4 15.99 10.93
13 1 4 19.07 10.18
13 1 5 93.28 19.44
13 1 5 86.21 16.92
13 -1 5 125.53 20.89
13 1 5 59.76 15.23
13 -1 5 90.62 17.49
13 1 5 99.42 18.81
13 1 6 19.95 9.26
13 1 6 24.60 10.75
13 -1 6 18.73 10.59
13 1 6 16.01 9.09
13 -1 6 32.68 12.04
13 -1 6 15.59 8.59
13 1 6 11.26 9.57
13 1 7 86.52 18.42
13 -1 7 128.88 20.77
13 1 7 72.07 16.53
13 -1 7 129.99 20.59
13 1 7 82.31 16.20
13 -1 7 104.98 18.57
13 1 7 114.22 19.38
13 1 8 6.91 7.94
13 -1 8 6.35 6.86
13 -1 8 -2.67 7.42
13 1 8 12.13 8.61
13 -1 8 -2.56 7.41
13 1 9 43.45 11.18
13 -1 9 49.65 10.65
13 -1 9 59.40 13.24
13 1 9 48.41 11.96
13 1 10 -1.64 4.94
13 -1 10 4.64 5.01
13 -1 10 -2.02 6.31
13 1 10 9.28 5.81
13 1 11 42.62 8.23
13 -1 11 30.91 8.18
13 3 -20 -1.19 3.45
-13 -3 20 -2.77 8.36
13 3 -20 1.20 3.32
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13 3 -19 52.13 9.52
-13 -3 19 29.35 13.07
13 3 -19 57.86 10.45
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13 3 -18 3.33 5.02
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13 3 -18 -3.85 5.57
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13 3 -17 112.88 15.86
-13 -3 17 55.96 22.58
13 3 -17 123.42 18.04
13 -3 -17 81.75 14.34
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13 3 -16 -2.00 5.54
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13 3 -16 -2.48 7.76
13 -3 -16 3.92 5.91
-13 3 16 11.41 15.83
13 3 -15 169.96 20.64
-13 -3 15 86.99 31.33
-13 3 15 67.93 26.78
13 3 -15 175.86 23.37
13 -3 -15 113.80 18.36
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13 3 -14 2.15 5.97
-13 -3 14 -15.41 22.32
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13 3 -14 -2.69 8.42
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13 -3 -14 2.15 5.69
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13 3 -12 -2.72 8.52
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13 3 -11 43.77 12.22
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13 3 -10 -2.76 9.80
-13 3 9 183.18 48.33
13 3 -9 287.58 35.25
13 -3 -9 251.67 33.43
13 3 -9 324.89 37.17
-13 3 8 48.47 28.16
13 3 -8 22.73 11.10
13 -3 -8 20.56 9.62
13 3 -8 23.55 10.02
13 3 -7 425.04 47.07
13 -3 -7 316.15 43.87
13 3 -7 390.66 45.87
13 3 -7 394.12 45.25
13 3 -6 -2.88 8.70
13 3 -6 -2.65 8.59
13 -3 -6 -2.79 7.75
13 3 -6 -8.00 8.92
13 3 -6 16.88 10.25
13 3 -5 339.55 42.64
13 3 -5 329.20 41.40
13 -3 -5 396.45 43.64
13 3 -5 336.72 42.24
13 3 -5 319.15 41.27
13 3 -4 34.50 11.12
13 -3 -4 39.41 12.00
13 3 -4 16.13 9.82
13 -3 -4 18.72 8.62
13 3 -4 25.26 12.63
13 -3 -3 240.44 31.35
13 3 -3 223.30 31.23
13 -3 -3 218.00 31.33
13 3 -3 256.05 33.43
13 -3 -3 235.25 31.10
13 3 -3 241.68 31.63
13 -3 -2 5.00 7.24
13 3 -2 5.35 8.07
13 -3 -2 -2.69 8.41
13 3 -2 -2.67 7.05
13 -3 -2 13.16 9.84
13 3 -2 2.82 8.84
13 -3 -1 153.51 22.94
13 3 -1 178.11 24.83
13 3 -1 130.17 22.95
13 3 -1 131.46 22.42
13 -3 -1 159.44 23.78
13 3 -1 141.09 24.00
13 -3 -1 187.83 24.64
13 -3 0 24.78 9.42
13 -3 0 16.26 8.94
13 3 0 2.80 9.53
13 -3 0 28.45 10.05
13 3 0 14.31 8.46
13 3 0 24.93 10.24
13 -3 1 218.78 26.28
13 3 1 170.75 25.77
13 -3 1 170.54 25.60
13 3 1 218.11 27.47
13 -3 1 153.21 24.99
13 3 1 149.20 25.24
13 -3 1 129.56 23.53
13 -3 2 48.08 11.92
13 3 2 56.49 14.74
13 -3 2 74.88 14.56
13 3 2 69.99 14.77
13 -3 2 26.92 11.49
13 3 2 56.65 14.35
13 -3 2 53.85 13.32
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13 3 3 233.51 32.29
13 -3 3 249.16 32.07
13 -3 3 205.53 29.56
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13 -3 3 176.88 29.90
13 3 3 298.67 34.21
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13 -3 4 55.18 13.27
13 3 4 41.32 13.76
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13 -3 4 37.03 11.81
13 -3 4 30.49 10.25
13 3 4 53.87 14.25
13 3 4 40.89 13.22
13 -3 4 26.93 11.85
13 3 4 5.04 8.43
13 -3 5 147.27 22.96
13 3 5 136.47 23.64
13 3 5 170.53 25.99
13 -3 5 200.91 25.74
13 3 5 147.37 24.16
13 3 5 167.63 25.76
13 -3 5 164.02 24.87
13 3 5 112.57 21.11
13 -3 6 4.72 7.11
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13 3 6 15.29 10.54
13 -3 6 -2.38 6.88
13 3 6 -2.94 8.52
13 3 6 -2.71 8.17
13 -3 6 11.03 9.78
13 3 6 -2.33 7.30
13 3 7 37.22 12.87
13 3 7 32.17 11.62
13 -3 7 75.37 15.05
13 3 7 67.46 13.58
13 -3 7 86.37 14.39
13 3 7 75.25 14.75
13 3 7 92.76 17.72
13 -3 8 -2.02 5.85
13 3 8 6.62 6.90
13 -3 8 -2.23 5.60
13 3 8 -5.95 7.04
13 -3 9 24.77 8.06
13 -3 9 40.69 10.00
13 3 9 29.80 8.76
13 3 10 -1.47 4.43
13 -3 10 -1.60 4.65
13 5 -19 103.81 12.15
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13 5 -18 2.64 3.66
13 -5 -18 -1.31 3.46
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13 5 -17 119.70 16.06
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13 -5 -17 108.21 15.21
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13 5 -16 -3.76 5.45
-13 5 16 -5.31 15.38
13 -5 -16 3.40 4.02
13 5 -16 8.53 5.71
-13 -5 16 -13.46 21.05
13 5 -15 141.98 19.42
-13 5 15 54.20 24.61
13 -5 -15 114.26 17.18
13 5 -15 129.78 18.05
-13 -5 15 148.87 36.92
13 5 -14 -1.96 4.63
-13 5 14 13.22 19.14
13 -5 -14 1.96 5.17
13 5 -14 4.48 6.76
-13 5 13 86.85 29.74
13 5 -13 150.73 21.32
-13 5 12 16.12 25.21
13 5 -12 2.44 7.38
-13 5 11 109.85 36.97
13 5 -11 129.03 20.89
-13 5 10 10.43 26.19
13 5 -10 15.69 9.38
13 -5 -9 127.92 21.06
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13 5 -9 135.34 21.52
13 5 -9 129.73 20.15
-13 5 8 35.13 30.12
13 5 -8 91.06 16.86
13 -5 -8 69.38 15.79
13 5 -8 80.97 16.70
13 5 -8 60.79 14.35
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13 5 -7 168.59 26.50
13 5 -7 166.83 24.86
13 -5 -7 157.12 26.34
13 5 -7 196.61 27.19
13 5 -6 2.89 8.74
13 5 -6 12.67 8.23
13 -5 -6 3.20 8.50
13 5 -6 8.74 10.36
13 5 -5 307.36 37.72
13 -5 -5 291.47 39.43
13 5 -5 278.52 39.07
13 5 -5 335.75 40.00
13 5 -4 185.51 26.44
13 -5 -4 152.96 27.34
13 5 -4 208.52 29.51
13 5 -4 202.67 28.62
13 5 -3 214.19 29.21
13 -5 -3 242.85 31.36
13 -5 -3 167.70 27.53
13 5 -3 236.86 30.76
13 5 -3 189.31 29.35
13 5 -2 83.99 17.25
13 5 -2 116.07 19.00
13 -5 -2 85.02 17.70
13 -5 -2 95.95 18.29
13 5 -2 113.80 20.28
13 5 -2 69.96 16.43
13 5 -1 401.70 47.86
13 5 -1 425.99 49.56
13 -5 -1 440.14 49.25
13 -5 -1 372.05 47.51
13 -5 0 2.57 6.45
13 -5 0 2.82 8.15
13 5 0 2.83 7.84
13 -5 0 -2.75 7.61
13 -5 0 -2.50 5.90
13 5 0 -2.76 7.29
13 -5 1 325.36 39.42
13 -5 1 322.39 39.78
13 -5 1 310.00 39.87
13 5 1 382.52 41.86
13 -5 1 320.17 40.04
13 -5 1 295.20 38.35
13 5 1 320.84 40.11
13 -5 2 29.84 10.73
13 -5 2 35.61 10.32
13 5 2 34.80 11.28
13 -5 2 33.52 11.27
13 -5 2 25.74 10.22
13 -5 2 21.73 8.97
13 5 2 22.20 10.71
13 -5 3 66.30 15.84
13 -5 3 106.00 18.16
13 5 3 106.40 19.04
13 -5 3 128.05 20.05
13 -5 3 103.66 17.95
13 5 3 129.48 20.35
13 -5 3 104.88 17.63
13 -5 4 2.30 6.37
13 5 4 2.61 6.90
13 -5 4 2.58 8.07
13 -5 4 -2.22 6.16
13 5 4 -5.35 7.75
13 -5 4 -4.39 6.08
13 -5 5 143.53 20.87
13 5 5 168.21 23.41
13 -5 5 142.67 21.58
13 -5 5 143.27 20.45
13 5 5 170.95 22.76
13 5 5 145.71 22.65
13 -5 5 100.07 18.44
13 -5 6 9.71 6.84
13 5 6 16.42 8.67
13 -5 6 25.67 8.12
13 5 6 22.56 8.76
13 5 6 14.86 7.58
13 -5 6 10.65 5.73
13 -5 7 62.81 11.85
13 5 7 86.21 14.45
13 -5 7 77.16 13.15
13 5 7 72.72 12.50
13 -5 7 47.71 10.71
13 5 7 98.60 14.73
13 -5 8 5.22 4.09
13 -5 8 1.42 4.44
13 5 8 -1.78 5.38
13 -5 9 18.12 5.17
-13 -7 16 3.69 11.53
13 -7 -16 -1.07 2.97
-13 -7 15 57.30 19.86
13 -7 -15 71.37 10.87
-13 -7 14 19.93 17.71
13 -7 -14 11.24 5.10
-13 -7 13 65.52 22.73
-13 -7 12 5.88 17.02
-13 -7 11 81.02 27.13
-13 -7 10 19.58 18.99
13 -7 -9 120.85 19.10
-13 7 9 94.14 35.98
13 -7 -8 15.63 9.32
-13 7 8 -10.28 25.81
13 -7 -7 97.55 18.23
-13 7 7 62.48 33.65
13 -7 -6 -2.89 8.38
-13 7 6 9.64 25.49
13 -7 -5 69.94 15.19
-13 7 5 41.78 25.87
13 -7 -4 2.87 7.58
13 -7 -3 199.74 27.15
13 -7 -3 164.64 24.64
13 -7 -2 2.65 7.36
13 -7 -2 -2.40 6.34
13 7 -2 2.32 6.71
13 -7 -1 155.72 22.25
13 -7 -1 127.36 20.83
13 7 -1 122.83 19.98
13 -7 0 44.20 11.46
13 -7 0 49.33 11.96
13 7 0 25.40 9.16
13 -7 1 82.42 14.50
13 -7 1 72.15 14.92
13 7 1 92.66 15.08
13 -7 2 56.66 12.08
13 -7 2 70.37 13.71
13 7 2 50.43 11.45
13 -7 3 59.59 12.07
13 -7 3 77.58 12.48
13 7 3 52.51 11.42
13 -7 3 47.56 11.10
13 7 3 47.20 11.26
13 -7 4 5.47 4.84
13 7 4 6.97 6.02
13 -7 4 5.36 5.80
13 7 4 1.72 5.00
13 -7 5 35.28 8.80
13 7 5 23.71 7.84
13 -7 5 33.55 7.82
13 7 5 37.93 8.28
13 7 6 5.09 4.12
13 7 6 1.39 4.01
13 -7 6 -1.34 3.71
-13 9 9 75.38 13.05
13 -9 -9 82.02 12.37
-13 9 8 3.72 5.23
13 -9 -8 16.27 6.29
13 -9 -7 159.85 21.56
13 -9 -6 30.97 9.18
13 -9 -5 152.31 19.42
13 9 -5 99.18 15.98
13 -9 -4 7.82 6.64
13 9 -4 16.18 6.30
13 -9 -3 150.56 19.52
13 9 -3 114.77 17.51
13 -9 -2 5.31 5.21
13 9 -2 17.30 6.51
13 -9 -1 115.53 15.87
13 -9 -1 114.55 15.08
13 9 -1 81.84 14.08
13 -9 0 8.32 4.39
13 9 0 8.19 4.76
13 9 0 5.32 4.77
13 -9 1 60.83 10.10
13 9 1 48.39 9.56
13 9 1 78.35 10.95
13 -9 1 69.11 10.50
13 -9 2 1.16 3.37
13 9 2 -1.02 3.08
13 9 2 3.26 3.28
13 -9 2 2.29 2.71
14 0 -20 55.13 8.51
-14 0 20 19.69 9.86
14 0 -19 1.39 4.18
-14 0 19 -3.77 9.97
14 0 -18 65.59 11.33
-14 0 18 33.40 17.29
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-14 0 16 13.20 18.34
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-14 0 14 39.20 21.05
-14 0 13 8.34 19.73
-14 0 12 168.01 40.83
-14 0 11 -18.70 23.51
-14 0 10 274.47 57.24
14 0 -9 2.16 5.99
14 0 -8 92.10 16.09
14 0 -7 -4.45 6.45
14 0 -6 161.43 22.60
14 0 -6 148.26 22.39
14 0 -5 2.28 7.38
14 0 -5 -2.25 6.52
14 0 -4 798.63 82.80
14 0 -4 785.31 82.46
14 0 -3 -2.25 6.53
14 0 -3 -7.10 8.40
14 0 -2 124.02 18.28
14 0 -2 76.63 16.44
14 0 -1 4.53 6.57
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14 0 0 45.57 11.26
14 0 0 45.53 12.43
14 0 1 2.47 6.54
14 0 1 -7.12 7.95
14 0 2 275.89 33.69
14 0 2 243.28 32.11
14 0 3 -2.58 8.36
14 0 3 -4.59 7.19
14 0 4 28.81 10.39
14 0 4 28.70 11.82
14 0 5 2.45 7.95
14 0 5 -11.12 9.32
14 0 6 53.91 12.26
14 0 6 57.73 13.80
14 0 7 3.97 6.20
14 0 7 -2.39 6.92
14 0 8 1.69 5.29
14 0 8 -4.12 5.97
14 0 9 2.78 3.85
14 0 9 -3.22 4.85
14 2 -20 38.96 7.49
-14 -2 20 39.28 11.41
14 -2 -20 44.43 7.81
14 2 -20 48.77 7.78
-14 2 20 29.71 10.16
14 2 -19 1.29 3.75
-14 -2 19 7.09 10.26
14 2 -19 -5.43 4.68
-14 2 19 -5.88 9.21
14 2 -18 118.94 14.88
-14 -2 18 64.12 20.28
-14 2 18 53.54 20.54
14 2 -18 112.62 15.81
-14 2 18 65.40 18.24
14 2 -17 6.77 4.94
-14 -2 17 5.66 14.21
-14 2 17 -5.42 15.72
14 2 -17 9.79 6.58
-14 2 17 9.39 15.72
14 2 -16 140.08 18.36
-14 -2 16 80.48 28.59
-14 2 16 92.75 28.65
14 2 -16 134.81 19.58
-14 2 16 91.79 25.20
14 2 -15 31.24 8.43
-14 -2 15 37.75 25.39
-14 2 15 20.40 20.67
14 2 -15 37.16 10.44
14 -2 -15 42.61 9.54
-14 2 15 -5.91 16.62
-14 -2 14 146.53 35.88
-14 2 14 88.11 30.48
-14 2 14 88.72 28.16
-14 -2 13 -17.00 18.83
-14 2 13 23.77 24.81
14 2 -13 22.47 8.68
-14 2 13 -6.82 17.14
-14 -2 12 138.34 39.24
-14 2 12 120.58 35.64
14 2 -12 230.93 26.51
-14 2 12 89.66 33.63
-14 -2 11 -8.68 19.19
-14 2 11 9.40 22.22
-14 2 11 -8.36 20.97
14 2 -11 2.64 7.31
-14 2 10 47.13 28.27
14 2 -10 152.00 21.95
-14 2 9 10.42 21.35
14 2 -9 -2.48 7.49
14 -2 -9 2.36 6.24
14 2 -9 8.36 9.03
-14 2 8 676.28 94.51
14 2 -8 532.27 61.58
14 -2 -8 553.41 61.80
14 2 -8 596.43 63.88
-14 2 7 -21.18 27.99
14 2 -7 -2.86 8.62
14 -2 -7 2.56 7.11
14 2 -7 -5.06 7.92
14 2 -7 2.70 8.14
14 2 -6 620.53 67.39
14 -2 -6 564.87 65.67
14 2 -6 678.08 67.64
14 2 -6 572.79 65.53
14 2 -5 14.42 10.23
14 -2 -5 5.26 7.61
14 -2 -5 -2.18 6.57
14 2 -5 -2.55 6.40
14 2 -5 -2.69 8.10
14 2 -4 274.28 36.15
14 -2 -4 258.13 34.55
14 2 -4 280.14 35.51
14 -2 -4 244.12 33.03
14 2 -4 314.27 35.79
14 2 -3 2.88 7.63
14 -2 -3 -2.57 6.44
14 -2 -3 -4.82 6.37
14 2 -3 -2.56 7.40
14 2 -3 2.69 7.47
14 2 -2 675.59 62.41
14 2 -2 492.12 58.26
14 -2 -2 501.42 58.37
14 2 -2 543.08 59.78
14 -2 -2 464.48 57.50
14 2 -2 546.23 59.06
14 2 -1 2.58 7.16
14 -2 -1 2.51 7.85
14 2 -1 15.20 8.48
14 2 -1 -8.01 9.74
14 -2 -1 4.95 6.86
14 -2 0 198.95 29.68
14 2 0 253.74 31.96
14 -2 0 246.25 31.62
14 -2 0 247.02 31.63
14 2 0 258.35 32.03
14 -2 1 47.54 11.11
14 2 1 43.46 12.94
14 -2 1 26.70 9.11
14 2 1 31.23 10.63
14 -2 1 42.05 11.59
14 2 1 23.48 9.48
14 2 1 23.26 9.64
14 -2 2 66.96 14.91
14 2 2 111.35 18.67
14 -2 2 51.44 13.86
14 2 2 86.27 16.58
14 2 2 105.32 17.37
14 -2 2 101.11 17.47
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14 2 4 124.40 19.60
14 -2 4 101.45 16.79
14 -2 4 78.26 16.38
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14 -2 5 10.59 8.57
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14 -2 6 55.90 13.19
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14 -2 6 47.17 12.07
14 -2 6 58.68 12.95
14 -2 7 -2.16 5.98
14 -2 7 -6.41 6.19
14 -2 8 42.57 10.58
14 2 8 37.32 10.19
14 2 9 3.08 5.61
14 -2 9 -1.51 3.99
14 4 -19 4.29 3.11
-14 4 19 -2.54 6.72
14 4 -18 79.62 11.71
14 4 -18 82.43 12.25
-14 4 18 49.76 17.51
14 4 -17 -1.71 4.73
14 -4 -17 4.30 3.39
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14 4 -17 1.45 3.63
-14 -4 17 5.80 17.50
14 4 -16 64.62 11.30
14 4 -16 78.73 13.31
14 -4 -16 48.16 10.24
-14 4 16 48.52 20.42
14 4 -15 1.74 5.05
14 4 -15 2.17 6.28
14 -4 -15 -3.51 4.40
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14 4 -14 106.20 16.81
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14 4 -13 2.41 7.00
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-14 4 12 8.71 22.40
14 4 -12 59.78 13.59
14 4 -12 73.00 13.37
-14 4 12 24.65 22.27
-14 4 11 -9.69 23.13
-14 4 11 28.21 27.42
14 4 -11 35.96 11.41
14 4 -11 43.04 11.02
14 -4 -10 285.95 32.68
-14 4 10 247.45 56.21
14 4 -10 262.77 33.71
14 4 -10 224.57 31.87
-14 4 9 -11.88 31.40
14 4 -9 7.87 8.78
14 -4 -9 7.47 8.34
14 4 -9 5.49 7.62
14 4 -9 2.45 7.11
-14 4 8 485.94 84.63
14 4 -8 515.33 55.68
14 4 -8 480.49 54.89
14 -4 -8 450.38 54.20
14 4 -8 440.71 54.74
14 4 -8 515.84 55.18
-14 4 7 34.05 26.89
14 4 -7 23.10 11.70
14 4 -7 10.39 8.85
14 -4 -7 28.34 11.73
14 4 -7 16.82 10.61
14 4 -7 13.93 11.05
14 4 -6 280.41 39.95
14 4 -6 326.71 40.74
14 -4 -6 365.08 42.55
14 4 -6 334.91 41.68
14 4 -6 376.28 42.99
14 4 -5 13.49 9.32
14 -4 -5 5.86 7.37
14 4 -5 11.64 10.91
14 4 -5 2.84 7.91
14 4 -4 256.00 32.24
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16 -4 3 -1.43 3.96
16 -4 3 4.24 4.42
16 -4 3 1.32 3.82
16 4 4 18.66 6.56
16 -4 4 17.03 5.72
-16 -6 14 33.10 15.31
-16 6 14 53.83 14.36
-16 -6 13 8.52 12.84
-16 6 13 -7.49 11.30
-16 -6 12 70.65 23.70
-16 6 12 79.71 20.77
-16 6 11 4.60 12.16
16 -6 -10 82.00 11.64
-16 6 10 25.03 16.82
16 -6 -9 -4.71 5.11
-16 6 9 -5.44 12.86
16 -6 -8 38.83 8.99
16 6 -8 37.06 8.64
-16 6 8 17.62 16.62
16 -6 -7 1.75 5.48
16 6 -7 1.66 5.36
-16 6 7 6.30 16.65
16 -6 -6 80.95 12.77
16 6 -6 52.40 11.10
-16 6 6 60.30 25.13
16 -6 -5 -8.60 5.42
16 6 -5 -1.71 5.20
-16 6 5 7.10 23.01
16 6 -4 22.35 7.58
-16 6 4 7.55 19.15
16 6 -4 28.12 8.20
16 -6 -4 52.67 9.55
16 6 -3 -3.42 4.96
-16 6 3 -8.08 21.35
16 -6 -3 -1.42 4.27
16 6 -3 1.62 4.88
16 -6 -3 -1.55 4.67
16 6 -2 18.53 6.60
-16 6 2 17.32 27.16
16 -6 -2 27.94 6.59
16 6 -2 17.08 6.66
16 6 -1 1.62 4.90
-16 6 1 -9.15 26.50
16 -6 -1 -2.68 4.03
16 6 -1 7.24 4.69
16 -6 0 2.49 4.06
16 6 0 6.07 5.25
16 6 0 7.77 5.68
16 -6 1 1.14 3.16
16 6 1 -4.07 5.07
16 6 1 -1.37 4.30
-17 -1 17 42.54 15.67
-17 1 17 34.81 17.81
17 1 -17 61.79 9.18
-17 -1 16 -4.50 13.04
-17 1 16 16.78 16.20
17 1 -16 5.33 4.19
-17 -1 15 58.77 21.67
-17 1 15 59.78 26.04
-17 -1 14 18.04 18.85
-17 1 14 7.54 19.96
-17 -1 13 19.61 17.34
-17 1 13 8.30 22.00
-17 -1 12 6.93 18.38
-17 1 12 36.13 26.20
-17 -1 11 65.37 26.45
-17 1 11 29.29 33.75
17 1 -11 112.89 16.93
-17 1 10 10.52 26.40
17 1 -10 12.08 7.93
17 -1 -10 11.34 6.75
17 1 -10 2.14 6.48
17 1 -9 108.64 16.77
17 1 -9 87.71 15.89
17 -1 -9 111.07 16.33
17 1 -8 4.41 7.59
17 1 -8 -4.46 6.73
17 -1 -8 6.35 6.62
17 1 -7 59.93 13.79
17 1 -7 41.06 12.60
17 -1 -7 78.27 14.50
17 1 -7 85.92 15.00
17 1 -6 24.33 9.11
17 1 -6 16.03 8.38
17 -1 -6 26.21 9.88
17 1 -6 11.54 7.99
17 -1 -6 42.57 10.43
17 1 -5 15.85 8.95
17 -1 -5 38.76 10.59
17 1 -5 47.55 11.27
17 -1 -5 30.93 9.68
17 1 -4 6.64 7.17
17 -1 -4 -2.09 6.07
17 1 -4 4.82 9.66
17 -1 -4 -2.26 6.82
17 1 -3 51.51 12.01
17 -1 -3 48.42 10.59
17 1 -3 21.45 10.89
17 -1 -3 49.75 12.15
17 1 -2 22.58 8.48
17 -1 -2 34.71 9.50
17 1 -2 29.99 10.37
17 -1 -2 28.64 10.43
17 1 -1 137.89 20.76
17 -1 -1 138.31 20.52
17 1 0 4.07 6.23
17 -1 0 7.80 6.19
17 1 1 86.43 14.43
17 -1 1 79.04 14.56
17 1 1 102.02 15.48
17 -1 1 73.33 13.92
17 1 2 12.07 6.68
17 -1 2 9.07 6.69
17 -1 2 11.22 6.08
17 1 3 29.51 7.91
17 -1 3 27.05 7.86
-17 -3 16 4.32 11.98
-17 3 15 90.10 25.92
17 3 -15 119.20 14.11
-17 3 14 6.47 17.12
17 3 -14 -9.68 4.85
-17 3 14 -16.95 14.96
-17 3 13 15.07 26.49
17 3 -13 61.19 10.96
-17 3 13 57.28 24.94
-17 3 12 -8.64 23.95
17 3 -12 3.43 5.37
-17 3 12 7.11 20.59
-17 3 11 9.82 26.53
17 3 -11 73.23 12.23
-17 3 11 32.08 23.87
17 3 -10 5.77 5.81
-17 3 10 -18.38 25.48
-17 3 10 -22.13 33.35
17 -3 -10 -4.91 5.65
17 3 -10 -1.84 5.33
17 3 -9 88.05 14.90
-17 3 9 127.33 39.33
-17 3 9 49.13 40.41
17 3 -9 78.86 14.45
17 -3 -9 65.37 12.92
17 -3 -8 7.47 6.25
17 3 -8 -4.13 6.23
17 3 -8 -2.07 5.99
-17 3 8 -24.37 33.79
17 3 -7 64.57 13.03
17 3 -7 54.95 12.57
17 -3 -7 59.60 12.01
17 3 -7 59.93 12.48
17 3 -7 72.14 13.69
-17 3 7 54.86 40.14
17 3 -6 23.23 8.87
17 3 -6 2.12 6.68
17 -3 -6 11.54 6.49
17 3 -6 4.05 6.61
17 3 -6 17.25 7.49
17 3 -5 110.27 18.65
17 3 -5 118.61 18.91
17 -3 -5 103.16 17.23
17 -3 -5 90.49 16.50
17 3 -5 128.24 18.47
17 3 -5 138.50 19.35
17 3 -4 8.64 7.46
17 3 -4 4.03 6.31
17 -3 -4 1.79 5.21
17 -3 -4 1.90 5.96
17 3 -4 10.17 6.15
-17 3 4 -16.61 46.07
17 3 -3 67.33 14.13
17 -3 -3 61.01 12.09
17 3 -3 68.99 13.81
17 -3 -3 64.52 12.65
17 3 -3 90.82 14.38
-17 3 3 68.89 50.29
17 3 -2 2.00 6.69
17 -3 -2 -3.68 6.16
17 3 -2 1.98 5.74
17 3 -1 18.52 7.94
17 -3 -1 12.16 6.88
17 3 -1 26.91 7.74
17 3 0 -1.67 5.03
17 -3 0 -1.60 5.00
17 3 0 5.46 6.09
17 -3 1 55.10 10.13
17 3 1 58.24 11.33
17 -3 2 2.57 4.02
17 3 2 4.35 4.69
17 -3 2 -1.47 4.08
-17 5 13 81.04 19.91
-17 -5 13 13.47 14.45
-17 5 12 -4.35 12.07
-17 -5 12 -5.03 14.58
-17 5 11 48.33 19.90
17 5 -11 86.41 12.17
17 -5 -10 3.64 3.94
-17 5 10 -5.30 14.70
17 5 -10 1.39 3.86
-17 5 9 12.03 16.15
17 -5 -9 25.36 6.63
-17 5 9 30.28 19.15
17 5 -9 39.08 8.24
17 5 -9 32.76 7.78
-17 5 8 6.78 17.94
17 -5 -8 2.84 4.44
-17 5 8 13.77 22.29
17 5 -8 1.55 4.67
17 5 -8 1.57 4.73
-17 5 7 23.12 22.09
17 5 -7 68.15 11.75
-17 5 6 8.85 26.67
17 5 -6 1.61 5.22
17 -5 -5 16.92 6.36
-17 5 5 30.97 27.34
17 5 -5 19.54 6.89
17 -5 -4 13.40 5.07
-17 5 4 -12.35 30.98
17 5 -4 4.90 4.98
17 5 -3 20.39 6.99
17 -5 -3 32.58 7.05
17 -5 -3 25.48 6.69
17 5 -3 25.86 7.78
17 5 -2 9.49 4.72
17 -5 -2 6.48 4.26
-17 5 2 19.37 60.61
17 5 -2 6.30 5.31
17 -5 -1 43.80 8.46
17 5 -1 49.35 9.69
17 -5 0 1.12 3.10
-17 5 0 -30.09 75.47
17 5 0 5.45 4.97
-18 0 15 -4.91 12.98
18 0 -15 -2.40 3.33
-18 0 14 51.69 23.99
18 0 -14 97.01 13.63
-18 0 13 12.81 18.55
18 0 -13 -1.48 4.29
-18 0 12 62.59 27.60
18 0 -12 107.47 15.44
-18 0 11 -7.50 23.46
18 0 -11 -3.21 5.21
18 0 -10 49.80 10.07
18 0 -10 34.32 8.62
18 0 -9 -1.86 5.39
-18 0 9 -9.00 22.57
18 0 -8 50.89 11.39
18 0 -7 2.00 5.55
18 0 -6 159.09 21.20
18 0 -6 135.30 20.44
18 0 -5 -1.93 5.61
18 0 -5 -8.17 6.85
18 0 -4 117.55 16.88
18 0 -4 95.11 16.85
18 0 -3 -1.71 4.97
18 0 -3 -4.04 6.77
18 0 -2 198.31 25.70
18 0 -1 -1.74 5.26
18 0 -1 -1.51 4.37
18 0 0 200.37 22.05
18 0 0 140.56 20.22
18 0 1 1.29 4.06
18 0 1 7.71 5.16
-18 2 14 18.64 24.52
18 2 -14 96.58 12.93
-18 2 13 -7.25 21.00
18 2 -13 2.81 4.24
-18 2 12 8.19 24.00
18 2 -12 42.72 8.77
-18 2 11 27.46 30.61
18 2 -11 1.61 4.66
18 -2 -10 81.77 13.18
18 2 -10 83.01 13.48
18 2 -10 109.83 15.01
18 -2 -9 -1.67 5.04
18 2 -9 1.74 5.04
-18 2 9 -11.57 33.50
18 2 -9 -3.40 5.32
18 -2 -8 93.25 15.21
18 2 -8 93.38 15.85
-18 2 8 93.30 44.05
18 2 -8 96.43 15.13
18 -2 -7 1.79 5.62
18 2 -7 3.45 5.01
18 2 -7 1.87 6.06
18 2 -7 5.17 5.59
18 -2 -6 42.61 10.09
18 2 -6 66.10 12.41
18 2 -6 57.56 11.84
18 2 -6 63.03 11.59
18 -2 -5 6.84 5.93
18 2 -5 13.26 7.45
18 -2 -5 -1.77 5.37
18 2 -5 16.19 7.55
18 -2 -4 54.90 10.67
18 2 -4 51.04 11.52
18 -2 -4 60.93 12.00
18 2 -4 40.90 10.19
18 -2 -3 1.50 4.86
18 2 -3 1.82 6.99
18 2 -3 3.14 5.59
18 -2 -3 17.54 7.49
18 2 -2 66.03 11.64
18 -2 -2 44.79 10.39
18 2 -1 6.07 5.56
18 -2 -1 10.62 5.56
18 -2 -1 4.48 4.88
18 2 0 51.75 9.17
18 -2 0 47.21 9.01
18 -2 0 33.22 8.27
-18 4 12 39.90 18.04
18 4 -12 60.88 9.07
18 4 -12 45.76 8.60
-18 4 11 -15.95 17.22
-18 4 11 -5.03 16.82
18 4 -11 1.16 3.62
18 4 -11 -1.22 3.53
-18 4 10 34.28 24.11
18 -4 -10 80.68 11.71
-18 4 10 69.28 27.38
18 4 -10 75.74 11.83
18 4 -10 98.59 13.08
-18 4 9 -6.61 18.33
18 -4 -9 -1.26 3.94
-18 4 9 -22.41 22.51
18 4 -9 -1.27 3.99
18 4 -9 1.38 4.17
-18 4 8 23.58 22.23
18 -4 -8 47.82 8.91
-18 4 8 8.95 25.21
18 4 -8 52.57 9.17
-18 4 7 9.70 25.64
18 -4 -7 2.70 3.92
-18 4 7 32.88 28.98
18 4 -7 1.34 4.21
18 -4 -6 70.38 11.20
-18 4 6 88.13 42.56
18 4 -6 62.78 10.88
18 -4 -5 6.35 4.14
-18 4 5 -17.66 41.76
18 4 -5 4.12 4.00
18 -4 -4 114.18 14.68
18 -4 -4 105.85 14.30
-18 4 4 169.21 97.71
18 4 -4 95.26 14.51
18 -4 -3 6.13 4.53
-18 4 3 -58.90 139.30
18 4 -3 11.90 5.69
18 4 -2 112.05 16.13
18 -4 -2 135.28 16.14
19 1 -11 86.06 11.54
-19 1 11 7.72 21.51
19 1 -10 3.52 3.81
19 -1 -10 1.29 3.57
19 1 -10 2.53 3.97
-19 1 10 8.98 27.08
19 -1 -9 76.68 12.44
19 1 -9 94.35 13.13
19 -1 -8 1.50 4.16
19 1 -8 1.49 4.83
-19 1 8 27.86 38.63
19 -1 -7 77.08 12.83
19 1 -7 86.13 13.38
19 -1 -6 1.46 4.06
19 1 -6 1.42 4.59
19 1 -6 1.47 4.25
19 -1 -5 51.74 10.48
19 1 -5 86.54 12.70
19 -1 -5 77.99 11.84
19 1 -5 73.80 11.85
19 1 -4 2.89 5.26
19 -1 -4 1.44 3.98
19 1 -4 -2.43 3.94
19 -1 -4 -1.22 3.81
19 1 -3 61.74 10.38
19 -1 -3 48.72 9.62
19 -3 -8 2.31 3.20
-19 3 8 -11.34 32.85
19 -3 -7 100.81 13.52
-19 3 7 15.41 49.06
0 0 0 0.00 0.00
TITL exp_858_L2CdJ2 in C2/c
REM C2/c (#15 in standard setting)
CELL 1.54184 15.901243 11.089666 18.947540 90.0000 109.1819 90.0000
ZERR 14.00 0.000337 0.000224 0.000489 0.0000 0.0026 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H N O
UNIT 154.00 140.00 14.00 14.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 12205
_shelx_res_file
;
TITL exp_858_l2cdj2_a.res in C2/c
exp_858_l2cdj2.res
created by SHELXL-2016/6 at 11:49:06 on 22-Jan-2025
REM Old TITL exp_858_l2cdj2_a.res in C2/c
REM SHELXT solution in C2/c: R1 0.103, Rweak 0.026, Alpha 0.041
REM 0.242 for 154 systematic absences, Orientation as input
REM Formula found by SHELXT: C28 N4 O16 I
CELL 1.54184 15.901243 11.089666 18.94754 90 109.1819 90
ZERR 4 0.000337 0.000224 0.000489 0 0.0026 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cd N O
UNIT 112 96 4 40 40
EQIV $1 1-X,+Y,1.5-Z
EQIV $2 0.5+X,-0.5+Y,+Z
EQIV $3 0.5+X,0.5+Y,+Z
L.S. 4 0 0
PLAN 50
HTAB N2 O3_$3
HTAB N2 O2_$1
HTAB N4 O2_$2
HTAB N4 O1_$1
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.063100
EXTI 0.000414
FVAR 0.26904
CD1 3 0.500000 0.245049 0.750000 10.50000 0.04254 0.04102 =
0.04635 0.00000 0.01946 0.00000
O5 5 0.519763 -0.097434 0.635418 11.00000 0.06782 0.05099 =
0.07430 -0.01500 0.02764 0.00316
O4 5 0.531963 0.594916 0.867954 11.00000 0.07252 0.05072 =
0.07402 -0.00967 0.02713 -0.00634
O1 5 0.340586 0.215565 0.700901 11.00000 0.03802 0.08136 =
0.07463 -0.00229 0.02146 0.00229
N1 4 0.518092 0.398879 0.837087 11.00000 0.05005 0.04581 =
0.04610 -0.00344 0.02080 -0.00112
N3 4 0.504935 0.094541 0.666827 11.00000 0.04953 0.04906 =
0.04659 -0.00518 0.02145 0.00141
N5 4 0.277910 0.243356 0.725445 11.00000 0.03460 0.07729 =
0.06007 -0.00028 0.01616 0.00030
N4 4 0.611193 -0.036597 0.749220 11.00000 0.05936 0.05269 =
0.07511 0.00180 0.02165 0.01583
AFIX 93
H4A 2 0.629684 0.016170 0.784177 11.00000 -1.20000
H4B 2 0.634011 -0.107721 0.755194 11.00000 -1.20000
AFIX 0
O2 5 0.252494 0.347499 0.717264 11.00000 0.10047 0.09558 =
0.12649 0.01843 0.05306 0.05004
N2 4 0.625202 0.521501 0.809409 11.00000 0.06828 0.07252 =
0.09370 -0.01698 0.03853 -0.02499
AFIX 93
H2A 2 0.645052 0.464034 0.788780 11.00000 -1.20000
H2B 2 0.647782 0.592541 0.812309 11.00000 -1.20000
AFIX 0
O3 5 0.247194 0.168610 0.756266 11.00000 0.10707 0.11337 =
0.12583 -0.00804 0.07365 -0.04439
C5 1 0.392714 0.358913 0.888150 11.00000 0.06278 0.06591 =
0.05341 0.00175 0.02599 0.00078
AFIX 43
H5 2 0.386358 0.277102 0.876857 11.00000 -1.20000
AFIX 0
C6 1 0.455638 0.427202 0.872223 11.00000 0.04856 0.05594 =
0.04060 -0.00216 0.01493 0.00586
C13 1 0.443373 0.073645 0.596114 11.00000 0.04597 0.05382 =
0.04853 -0.00277 0.01855 -0.00743
C7 1 0.560134 0.500686 0.836598 11.00000 0.05307 0.05166 =
0.05116 -0.00665 0.01415 -0.00738
C12 1 0.382198 0.146965 0.546486 11.00000 0.05804 0.06672 =
0.04851 -0.00056 0.02465 -0.00458
AFIX 43
H12 2 0.374376 0.226672 0.558271 11.00000 -1.20000
AFIX 0
C1 1 0.464017 0.549049 0.890331 11.00000 0.06240 0.05521 =
0.05831 -0.00149 0.01777 0.00767
C2 1 0.412122 0.609335 0.922955 11.00000 0.08439 0.07330 =
0.07695 -0.00892 0.03222 0.01721
AFIX 43
H2 2 0.418750 0.691342 0.933603 11.00000 -1.20000
AFIX 0
C11 1 0.332383 0.097523 0.477938 11.00000 0.06056 0.10563 =
0.05976 0.00268 0.01933 -0.00807
AFIX 43
H11 2 0.291093 0.145209 0.442908 11.00000 -1.20000
AFIX 0
C14 1 0.547715 -0.008387 0.686324 11.00000 0.04566 0.04834 =
0.06203 -0.00442 0.02539 0.00327
C8 1 0.452966 -0.045663 0.577215 11.00000 0.06160 0.05766 =
0.06667 -0.01482 0.03117 -0.00740
C4 1 0.338352 0.417381 0.922140 11.00000 0.07517 0.10007 =
0.07066 0.00048 0.03493 -0.00456
AFIX 43
H4 2 0.294517 0.373897 0.933595 11.00000 -1.20000
AFIX 0
C3 1 0.348698 0.539616 0.939146 11.00000 0.08330 0.10316 =
0.08353 -0.01685 0.03849 0.02711
AFIX 43
H3 2 0.311723 0.575692 0.962182 11.00000 -1.20000
AFIX 0
C10 1 0.343634 -0.022732 0.461126 11.00000 0.07294 0.11448 =
0.06749 -0.03331 0.01854 -0.01916
AFIX 43
H10 2 0.308806 -0.053870 0.415260 11.00000 -1.20000
AFIX 0
C9 1 0.405067 -0.096723 0.510739 11.00000 0.07886 0.08429 =
0.08591 -0.03454 0.02661 -0.01583
AFIX 43
H9 2 0.413245 -0.176568 0.499456 11.00000 -1.20000
AFIX 0
HKLF 4
REM exp_858_l2cdj2_a.res in C2/c
REM R1 = 0.0486 for 2324 Fo > 4sig(Fo) and 0.0632 for all 3014 data
REM 223 parameters refined using 0 restraints
END
WGHT 0.0633 0.0000
REM Highest difference peak 0.556, deepest hole -0.949, 1-sigma level 0.090
Q1 1 0.5539 0.3065 0.7643 11.00000 0.05 0.56
Q2 1 0.5181 0.2438 0.8081 11.00000 0.05 0.54
Q3 1 0.5319 0.2501 0.8249 11.00000 0.05 0.51
Q4 1 0.4447 0.1823 0.7331 11.00000 0.05 0.49
Q5 1 0.4768 0.1136 0.6830 11.00000 0.05 0.42
Q6 1 0.4531 0.2575 0.8259 11.00000 0.05 0.41
Q7 1 0.4599 0.1942 0.7514 11.00000 0.05 0.40
Q8 1 0.5183 0.4077 0.8202 11.00000 0.05 0.37
Q9 1 0.5061 0.4340 0.8055 11.00000 0.05 0.35
Q10 1 0.5210 0.1212 0.7209 11.00000 0.05 0.34
Q11 1 0.4594 0.0969 0.5811 11.00000 0.05 0.34
Q12 1 0.5782 0.3398 0.8378 11.00000 0.05 0.32
Q13 1 0.6028 0.3520 0.7371 11.00000 0.05 0.32
Q14 1 0.5280 0.1773 0.6573 11.00000 0.05 0.30
Q15 1 0.5450 0.1669 0.6765 11.00000 0.05 0.30
Q16 1 0.4424 0.0860 0.5636 11.00000 0.05 0.29
Q17 1 0.4646 0.3972 0.7527 11.00000 0.05 0.28
Q18 1 0.4428 0.2362 0.6370 11.00000 0.05 0.28
Q19 1 0.5344 0.1048 0.7460 11.00000 0.05 0.27
Q20 1 0.5637 0.0932 0.7941 11.00000 0.05 0.27
Q21 1 0.4227 0.0053 0.5892 11.00000 0.05 0.27
Q22 1 0.5610 0.4167 0.7926 11.00000 0.05 0.26
Q23 1 0.2161 0.2426 0.7505 11.00000 0.05 0.26
Q24 1 0.5559 0.4414 0.8618 11.00000 0.05 0.26
Q25 1 0.4599 0.0678 0.7167 11.00000 0.05 0.26
Q26 1 0.1906 0.2641 0.7055 11.00000 0.05 0.25
Q27 1 0.4908 0.0463 0.6958 11.00000 0.05 0.25
Q28 1 0.6235 0.1044 0.7769 11.00000 0.05 0.24
Q29 1 0.3633 0.3334 0.6859 11.00000 0.05 0.24
Q30 1 0.3926 0.2617 0.5852 11.00000 0.05 0.24
Q31 1 0.5397 0.3857 0.9183 11.00000 0.05 0.24
Q32 1 0.4663 0.3325 0.8207 11.00000 0.05 0.24
Q33 1 0.4820 0.2583 0.6056 11.00000 0.05 0.24
Q34 1 0.4614 0.4068 0.9149 11.00000 0.05 0.24
Q35 1 0.6212 0.3880 0.7809 11.00000 0.05 0.24
Q36 1 0.5864 0.5836 0.7907 11.00000 0.05 0.23
Q37 1 0.5525 0.3227 0.8702 11.00000 0.05 0.23
Q38 1 0.2980 0.1667 0.6775 11.00000 0.05 0.23
Q39 1 0.5075 0.4064 0.8738 11.00000 0.05 0.23
Q40 1 0.3953 0.1419 0.7657 11.00000 0.05 0.22
Q41 1 0.6553 0.0362 0.7586 11.00000 0.05 0.22
Q42 1 0.3625 0.1550 0.8333 11.00000 0.05 0.22
Q43 1 0.4149 0.3886 0.8642 11.00000 0.05 0.22
Q44 1 0.4019 0.3080 0.8202 11.00000 0.05 0.21
Q45 1 0.3606 0.1714 0.6850 11.00000 0.05 0.21
Q46 1 0.4116 0.5089 0.9623 11.00000 0.05 0.21
Q47 1 0.6030 0.0892 0.7606 11.00000 0.05 0.21
Q48 1 0.5719 0.7372 0.7661 11.00000 0.05 0.21
Q49 1 0.3853 0.2510 0.5173 11.00000 0.05 0.21
Q50 1 0.4626 0.5177 0.9231 11.00000 0.05 0.21
;
_shelx_res_checksum 86280
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd Cd1 0.500000 0.24505(3) 0.750000 0.04211(19) Uani d 1 . .
O O5 0.5198(2) -0.0974(3) 0.6354(2) 0.0633(9) Uani d 1 . .
O O4 0.5320(2) 0.5949(3) 0.8680(2) 0.0650(9) Uani d 1 . .
O O1 0.3406(2) 0.2156(3) 0.7009(2) 0.0639(9) Uani d 1 . .
N N1 0.5181(2) 0.3989(3) 0.8371(2) 0.0461(8) Uani d 1 . .
N N3 0.5049(2) 0.0945(3) 0.6668(2) 0.0470(8) Uani d 1 . .
N N5 0.2779(2) 0.2434(4) 0.7254(3) 0.0572(11) Uani d 1 . .
N N4 0.6112(2) -0.0366(4) 0.7492(2) 0.0625(11) Uani d 1 . .
H H4A 0.629684 0.016170 0.784177 0.075 Uiso calc 1 . .
H H4B 0.634011 -0.107721 0.755194 0.075 Uiso calc 1 . .
O O2 0.2525(3) 0.3475(4) 0.7173(3) 0.1036(16) Uani d 1 . .
N N2 0.6252(3) 0.5215(4) 0.8094(3) 0.0752(13) Uani d 1 . .
H H2A 0.645052 0.464034 0.788780 0.090 Uiso calc 1 . .
H H2B 0.647782 0.592541 0.812309 0.090 Uiso calc 1 . .
O O3 0.2472(3) 0.1686(5) 0.7563(3) 0.1067(16) Uani d 1 . .
C C5 0.3927(3) 0.3589(5) 0.8882(3) 0.0590(12) Uani d 1 . .
H H5 0.386358 0.277102 0.876857 0.071 Uiso calc 1 . .
C C6 0.4556(3) 0.4272(4) 0.8722(2) 0.0483(10) Uani d 1 . .
C C13 0.4434(3) 0.0736(4) 0.5961(3) 0.0487(10) Uani d 1 . .
C C7 0.5601(3) 0.5007(4) 0.8366(3) 0.0527(11) Uani d 1 . .
C C12 0.3822(3) 0.1470(5) 0.5465(3) 0.0560(11) Uani d 1 . .
H H12 0.374376 0.226672 0.558271 0.067 Uiso calc 1 . .
C C1 0.4640(3) 0.5490(4) 0.8903(3) 0.0591(12) Uani d 1 . .
C C2 0.4121(4) 0.6093(5) 0.9230(3) 0.0768(16) Uani d 1 . .
H H2 0.418750 0.691342 0.933603 0.092 Uiso calc 1 . .
C C11 0.3324(3) 0.0975(6) 0.4779(3) 0.0754(16) Uani d 1 . .
H H11 0.291093 0.145209 0.442908 0.091 Uiso calc 1 . .
C C14 0.5477(3) -0.0084(4) 0.6863(3) 0.0501(11) Uani d 1 . .
C C8 0.4530(3) -0.0457(4) 0.5772(3) 0.0595(12) Uani d 1 . .
C C4 0.3384(4) 0.4174(6) 0.9221(3) 0.0793(17) Uani d 1 . .
H H4 0.294517 0.373897 0.933595 0.095 Uiso calc 1 . .
C C3 0.3487(4) 0.5396(7) 0.9391(4) 0.087(2) Uani d 1 . .
H H3 0.311723 0.575692 0.962182 0.105 Uiso calc 1 . .
C C10 0.3436(4) -0.0227(7) 0.4611(4) 0.086(2) Uani d 1 . .
H H10 0.308806 -0.053870 0.415260 0.103 Uiso calc 1 . .
C C9 0.4051(4) -0.0967(6) 0.5107(3) 0.0831(18) Uani d 1 . .
H H9 0.413245 -0.176568 0.499456 0.100 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
Cd1 0.0425(2) 0.0410(3) 0.0463(3) 0.000 0.01946(17) 0.000
O5 0.068(2) 0.0510(17) 0.074(2) 0.0032(16) 0.0276(18) -0.0150(17)
O4 0.073(2) 0.0507(18) 0.074(2) -0.0063(16) 0.0271(18) -0.0097(17)
O1 0.0380(16) 0.081(2) 0.075(2) 0.0023(15) 0.0215(16) -0.0023(18)
N1 0.0500(19) 0.0458(18) 0.046(2) -0.0011(16) 0.0208(16) -0.0034(16)
N3 0.0495(18) 0.0491(19) 0.047(2) 0.0014(16) 0.0214(16) -0.0052(16)
N5 0.0346(17) 0.077(3) 0.060(2) 0.0003(18) 0.0162(17) 0.000(2)
N4 0.059(2) 0.053(2) 0.075(3) 0.0158(18) 0.022(2) 0.002(2)
O2 0.100(3) 0.096(3) 0.126(4) 0.050(3) 0.053(3) 0.018(3)
N2 0.068(3) 0.073(3) 0.094(4) -0.025(2) 0.039(3) -0.017(3)
O3 0.107(3) 0.113(4) 0.126(4) -0.044(3) 0.074(3) -0.008(3)
C5 0.063(3) 0.066(3) 0.053(3) 0.001(2) 0.026(2) 0.002(2)
C6 0.049(2) 0.056(2) 0.041(2) 0.006(2) 0.0149(18) -0.0022(19)
C13 0.046(2) 0.054(2) 0.049(3) -0.0074(19) 0.0186(19) -0.003(2)
C7 0.053(2) 0.052(2) 0.051(3) -0.007(2) 0.014(2) -0.007(2)
C12 0.058(3) 0.067(3) 0.049(3) -0.005(2) 0.025(2) -0.001(2)
C1 0.062(3) 0.055(3) 0.058(3) 0.008(2) 0.018(2) -0.001(2)
C2 0.084(4) 0.073(4) 0.077(4) 0.017(3) 0.032(3) -0.009(3)
C11 0.061(3) 0.106(5) 0.060(3) -0.008(3) 0.019(3) 0.003(3)
C14 0.046(2) 0.048(2) 0.062(3) 0.0033(18) 0.025(2) -0.004(2)
C8 0.062(3) 0.058(3) 0.067(3) -0.007(2) 0.031(2) -0.015(2)
C4 0.075(3) 0.100(5) 0.071(4) -0.005(3) 0.035(3) 0.000(3)
C3 0.083(4) 0.103(5) 0.084(4) 0.027(4) 0.038(3) -0.017(4)
C10 0.073(4) 0.114(5) 0.067(4) -0.019(4) 0.019(3) -0.033(4)
C9 0.079(4) 0.084(4) 0.086(5) -0.016(3) 0.027(3) -0.035(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cd1 O1 . 2_656 164.46(17) ?
N1 Cd1 O1 . 2_656 87.51(12) ?
N1 Cd1 O1 . . 104.00(12) ?
N1 Cd1 O1 2_656 2_656 104.00(12) ?
N1 Cd1 O1 2_656 . 87.51(12) ?
N1 Cd1 N1 2_656 . 85.58(18) ?
N3 Cd1 O1 . . 84.62(12) ?
N3 Cd1 O1 . 2_656 84.18(13) ?
N3 Cd1 O1 2_656 . 84.18(13) ?
N3 Cd1 O1 2_656 2_656 84.63(12) ?
N3 Cd1 N1 . . 171.33(11) ?
N3 Cd1 N1 2_656 . 94.01(14) ?
N3 Cd1 N1 2_656 2_656 171.33(11) ?
N3 Cd1 N1 . 2_656 94.01(14) ?
N3 Cd1 N3 2_656 . 87.70(18) ?
C14 O5 C8 . . 104.7(4) ?
C7 O4 C1 . . 104.9(4) ?
N5 O1 Cd1 . . 132.6(3) ?
C6 N1 Cd1 . . 124.1(3) ?
C7 N1 Cd1 . . 124.8(3) ?
C7 N1 C6 . . 104.6(4) ?
C13 N3 Cd1 . . 127.1(3) ?
C14 N3 Cd1 . . 124.3(3) ?
C14 N3 C13 . . 105.1(4) ?
O2 N5 O1 . . 116.9(5) ?
O3 N5 O1 . . 120.2(5) ?
O3 N5 O2 . . 122.9(5) ?
H4A N4 H4B . . 120.0 ?
C14 N4 H4A . . 120.0 ?
C14 N4 H4B . . 120.0 ?
H2A N2 H2B . . 120.0 ?
C7 N2 H2A . . 120.0 ?
C7 N2 H2B . . 120.0 ?
C6 C5 H5 . . 121.5 ?
C6 C5 C4 . . 117.0(5) ?
C4 C5 H5 . . 121.5 ?
C5 C6 N1 . . 131.8(4) ?
C5 C6 C1 . . 120.2(5) ?
C1 C6 N1 . . 108.1(4) ?
C12 C13 N3 . . 132.4(4) ?
C12 C13 C8 . . 119.9(4) ?
C8 C13 N3 . . 107.7(4) ?
N1 C7 O4 . . 114.8(4) ?
N1 C7 N2 . . 128.3(4) ?
N2 C7 O4 . . 116.9(4) ?
C13 C12 H12 . . 121.2 ?
C13 C12 C11 . . 117.6(5) ?
C11 C12 H12 . . 121.2 ?
O4 C1 C6 . . 107.7(4) ?
C2 C1 O4 . . 127.7(5) ?
C2 C1 C6 . . 124.6(5) ?
C1 C2 H2 . . 122.5 ?
C1 C2 C3 . . 115.0(6) ?
C3 C2 H2 . . 122.5 ?
C12 C11 H11 . . 119.6 ?
C12 C11 C10 . . 120.8(6) ?
C10 C11 H11 . . 119.6 ?
N3 C14 O5 . . 114.5(4) ?
N3 C14 N4 . . 129.0(4) ?
N4 C14 O5 . . 116.5(4) ?
O5 C8 C13 . . 108.1(4) ?
C9 C8 O5 . . 128.0(5) ?
C9 C8 C13 . . 123.9(5) ?
C5 C4 H4 . . 119.5 ?
C3 C4 C5 . . 121.0(6) ?
C3 C4 H4 . . 119.5 ?
C2 C3 C4 . . 122.2(6) ?
C2 C3 H3 . . 118.9 ?
C4 C3 H3 . . 118.9 ?
C11 C10 H10 . . 119.1 ?
C9 C10 C11 . . 121.8(5) ?
C9 C10 H10 . . 119.1 ?
C8 C9 C10 . . 116.0(6) ?
C8 C9 H9 . . 122.0 ?
C10 C9 H9 . . 122.0 ?
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
Cd1 O1 2_656 2.418(3) ?
Cd1 O1 . 2.418(3) ?
Cd1 N1 2_656 2.325(3) ?
Cd1 N1 . 2.325(3) ?
Cd1 N3 . 2.314(3) ?
Cd1 N3 2_656 2.314(3) ?
O5 C14 . 1.350(5) ?
O5 C8 . 1.380(6) ?
O4 C7 . 1.349(5) ?
O4 C1 . 1.381(6) ?
O1 N5 . 1.269(5) ?
N1 C6 . 1.401(6) ?
N1 C7 . 1.314(5) ?
N3 C13 . 1.395(6) ?
N3 C14 . 1.318(5) ?
N5 O2 . 1.217(5) ?
N5 O3 . 1.206(6) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
N4 C14 . 1.322(6) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
N2 C7 . 1.319(6) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.365(6) ?
C5 C4 . 1.396(7) ?
C6 C1 . 1.390(6) ?
C13 C12 . 1.375(6) ?
C13 C8 . 1.392(6) ?
C12 H12 . 0.9300 ?
C12 C11 . 1.392(7) ?
C1 C2 . 1.358(7) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.383(8) ?
C11 H11 . 0.9300 ?
C11 C10 . 1.396(9) ?
C8 C9 . 1.363(7) ?
C4 H4 . 0.9300 ?
C4 C3 . 1.391(8) ?
C3 H3 . 0.9300 ?
C10 H10 . 0.9300 ?
C10 C9 . 1.381(9) ?
C9 H9 . 0.9300 ?
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
N4 H4A O1 2_656 0.86 2.26 2.971(5) 140.1
N4 H4B O2 3_545 0.86 2.28 2.822(6) 121.0
N2 H2A O2 2_656 0.86 2.11 2.899(7) 152.0
N2 H2B O3 3 0.86 2.33 2.953(6) 129.3
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
Cd1 O1 N5 O2 . . . . 79.2(6) ?
Cd1 O1 N5 O3 . . . . -99.7(5) ?
Cd1 N1 C6 C5 . . . . 26.7(6) ?
Cd1 N1 C6 C1 . . . . -151.9(3) ?
Cd1 N1 C7 O4 . . . . 152.3(3) ?
Cd1 N1 C7 N2 . . . . -27.5(7) ?
Cd1 N3 C13 C12 . . . . 22.8(7) ?
Cd1 N3 C13 C8 . . . . -158.9(3) ?
Cd1 N3 C14 O5 . . . . 159.4(3) ?
Cd1 N3 C14 N4 . . . . -18.0(7) ?
O5 C8 C9 C10 . . . . -178.0(5) ?
O4 C1 C2 C3 . . . . 179.8(5) ?
N1 C6 C1 O4 . . . . -1.1(5) ?
N1 C6 C1 C2 . . . . 177.8(5) ?
N3 C13 C12 C11 . . . . 177.5(5) ?
N3 C13 C8 O5 . . . . -0.2(5) ?
N3 C13 C8 C9 . . . . -178.1(5) ?
C5 C6 C1 O4 . . . . -179.9(4) ?
C5 C6 C1 C2 . . . . -1.0(8) ?
C5 C4 C3 C2 . . . . 0.5(10) ?
C6 N1 C7 O4 . . . . -0.1(5) ?
C6 N1 C7 N2 . . . . -179.8(5) ?
C6 C5 C4 C3 . . . . -0.3(8) ?
C6 C1 C2 C3 . . . . 1.1(8) ?
C13 N3 C14 O5 . . . . -0.8(5) ?
C13 N3 C14 N4 . . . . -178.2(5) ?
C13 C12 C11 C10 . . . . 0.9(8) ?
C13 C8 C9 C10 . . . . -0.6(9) ?
C7 O4 C1 C6 . . . . 1.0(5) ?
C7 O4 C1 C2 . . . . -177.8(5) ?
C7 N1 C6 C5 . . . . 179.3(5) ?
C7 N1 C6 C1 . . . . 0.7(5) ?
C12 C13 C8 O5 . . . . 178.4(4) ?
C12 C13 C8 C9 . . . . 0.5(8) ?
C12 C11 C10 C9 . . . . -1.1(9) ?
C1 O4 C7 N1 . . . . -0.6(5) ?
C1 O4 C7 N2 . . . . 179.2(4) ?
C1 C2 C3 C4 . . . . -0.9(9) ?
C11 C10 C9 C8 . . . . 0.8(9) ?
C14 O5 C8 C13 . . . . -0.2(5) ?
C14 O5 C8 C9 . . . . 177.5(5) ?
C14 N3 C13 C12 . . . . -177.7(5) ?
C14 N3 C13 C8 . . . . 0.6(5) ?
C8 O5 C14 N3 . . . . 0.6(5) ?
C8 O5 C14 N4 . . . . 178.4(4) ?
C8 C13 C12 C11 . . . . -0.7(7) ?
C4 C5 C6 N1 . . . . -177.9(5) ?
C4 C5 C6 C1 . . . . 0.5(7) ?