#------------------------------------------------------------------------------
#$Date: 2024-12-07 18:12:29 +0100 (Sat, 07 Dec 2024) $
#$Revision: 296786 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023293.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_2023293
loop_
_publ_author_name
'Kubono, Koji'
'Tanaka, Kanata'
'Tani, Keita'
'Kashiwagi, Yukiyasu'
_publ_section_title
;
Crystal structure of (\m2-7-{[bis(pyridin-2-ylmethyl)amino-1\k3
N,N′,N′′]methyl}-5-chloroquinolin-8-olato-2\kN;1:2\k2
O)trichlorido-1\kCl,2\k2 Cl-dizinc(II)
;
_journal_coeditor_code JP2012
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1175
_journal_page_last 1179
_journal_paper_doi 10.1107/S2056989024009782
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Zn2 (C22 H18 Cl N4 O) Cl3]'
_chemical_formula_moiety 'C22 H18 Cl4 N4 O Zn2'
_chemical_formula_sum 'C22 H18 Cl4 N4 O Zn2'
_chemical_formula_weight 626.98
_chemical_name_systematic
'[\m~2~-7-[{Bis(pyridin-2-ylmethyl)amino-1\k^3^N,N',N''}methyl]-5-chloroquinolin-8-olato-2\kN;1:2\k^2^O]trichlorido-1\kCl,2\k^2^Cl-dizinc(II)'
_space_group_crystal_system orthorhombic
_space_group_IT_number 43
_space_group_name_Hall 'F 2 -2d'
_space_group_name_H-M_alt 'F d d 2'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 35.5812(4)
_cell_length_b 29.7570(3)
_cell_length_c 8.89420(10)
_cell_measurement_reflns_used 9909
_cell_measurement_temperature 100.01(10)
_cell_measurement_theta_max 76.6750
_cell_measurement_theta_min 3.8650
_cell_volume 9417.09(18)
_computing_cell_refinement
;
CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.01(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_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 0.0369
_diffrn_reflns_av_unetI/netI 0.0312
_diffrn_reflns_limit_h_max 39
_diffrn_reflns_limit_h_min -44
_diffrn_reflns_limit_k_max 36
_diffrn_reflns_limit_k_min -36
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 12774
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.268
_diffrn_reflns_theta_min 3.873
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 6.885
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.31826
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.769
_exptl_crystal_description block
_exptl_crystal_F_000 5024
_exptl_crystal_size_max 0.37
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.630
_refine_diff_density_min -0.355
_refine_ls_abs_structure_details
;
Flack x determined using 942 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.004(17)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.037
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 298
_refine_ls_number_reflns 3507
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.037
_refine_ls_R_factor_all 0.0285
_refine_ls_R_factor_gt 0.0280
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0726
_refine_ls_wR_factor_ref 0.0731
_reflns_number_gt 3445
_reflns_number_total 3507
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jp2012.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023293.cif.'
_cod_database_code 2023293
_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 0.185
_shelx_estimated_absorpt_t_max 0.683
_shelx_hkl_file
;
0 0 -10 -0.20 0.81
0 0 -8 2503.68 74.04
0 0 -8 2532.25 70.35
0 0 -8 2602.41 71.81
0 0 -6 1.52 0.78
0 0 -6 -0.49 1.24
0 0 -6 -0.32 0.97
0 0 -4 1793.33 50.77
0 0 -2 3.86 0.51
0 2 -10 53.85 4.18
0 -2 -10 60.44 4.85
0 -2 -8 1.29 1.62
0 2 -8 1.57 1.41
0 2 -8 0.55 1.24
0 -2 -8 1.73 1.29
0 -2 -8 -0.29 1.63
0 2 -8 -0.32 1.93
0 -2 -6 185.68 8.39
0 2 -6 198.46 8.87
0 -2 -6 200.29 8.86
0 -2 -6 185.71 10.31
0 2 -6 205.39 10.66
0 -2 -6 210.71 9.96
0 2 -6 191.69 9.27
0 2 -6 212.16 10.01
0 -2 -6 199.46 9.40
0 2 -4 0.30 0.39
0 -2 -4 0.24 0.85
0 2 -2 2103.74 54.44
0 -2 -2 2135.28 55.90
0 2 0 0.47 0.23
0 -4 -10 0.26 1.30
0 4 -10 0.22 0.77
0 -4 -8 19.87 2.76
0 4 -8 33.03 4.14
0 4 -8 24.56 3.15
0 4 -8 28.55 3.94
0 -4 -8 24.80 4.17
0 -4 -8 25.04 3.44
0 -4 -6 0.28 0.70
0 4 -6 -0.59 0.82
0 -4 -6 0.91 0.81
0 4 -6 1.12 1.05
0 -4 -6 1.61 1.41
0 -4 -6 -0.20 0.60
0 4 -4 447.52 14.19
0 -4 -4 443.30 16.48
0 4 -2 1.02 0.60
0 -4 -2 0.11 0.61
0 4 -2 0.80 0.73
0 4 0 1328.65 34.76
0 6 -10 130.19 7.17
0 -6 -10 143.96 7.72
0 6 -8 0.30 1.06
0 6 -8 0.28 1.62
0 -6 -8 -0.40 1.19
0 6 -8 0.70 1.05
0 -6 -8 1.06 1.16
0 -6 -8 0.66 0.94
0 -6 -6 826.55 25.59
0 6 -6 841.19 27.31
0 -6 -6 823.09 27.58
0 -6 -6 884.76 26.67
0 6 -6 826.46 27.94
0 -6 -4 1.55 0.90
0 -6 -4 0.91 1.06
0 6 -4 0.44 0.71
0 6 -2 287.21 9.66
0 6 -2 282.20 9.33
0 -6 -2 288.52 9.64
0 6 0 2.12 0.78
0 -8 -10 0.84 0.96
0 8 -10 -0.48 0.71
0 8 -8 492.18 19.23
0 -8 -8 519.17 17.80
0 -8 -8 542.68 19.11
0 8 -8 497.35 20.47
0 -8 -6 -0.32 1.53
0 -8 -6 0.94 0.94
0 8 -6 1.31 1.18
0 -8 -6 1.35 0.85
0 -8 -6 0.52 0.72
0 -8 -6 0.61 0.98
0 8 -6 0.27 0.88
0 -8 -6 1.15 0.79
0 8 -4 767.45 22.69
0 8 -4 699.28 22.59
0 8 -2 1.90 0.81
0 8 0 7439.77 189.13
0 10 -10 77.43 5.47
0 -10 -8 0.88 0.87
0 10 -8 1.61 1.51
0 10 -8 1.22 1.04
0 -10 -8 2.42 1.71
0 -10 -6 287.68 13.76
0 -10 -6 302.59 13.97
0 10 -6 338.51 13.79
0 -10 -6 313.47 14.29
0 -10 -6 294.51 14.27
0 -10 -6 356.02 13.42
0 -10 -6 318.35 12.17
0 10 -4 0.20 0.68
0 10 -2 723.73 22.00
0 10 0 0.40 0.61
0 12 -10 -0.23 0.82
0 12 -8 280.44 14.72
0 12 -8 303.04 12.96
0 -12 -8 261.35 14.09
0 -12 -8 264.04 12.72
0 -12 -8 291.44 13.21
0 -12 -6 0.43 0.78
0 -12 -6 -0.37 2.21
0 -12 -6 0.95 1.13
0 -12 -6 0.70 1.19
0 -12 -6 0.40 1.11
0 12 -6 0.86 1.07
0 12 -4 587.30 19.97
0 12 -4 599.08 19.91
0 12 0 1581.45 43.68
0 14 -10 16.94 2.25
0 14 -8 -0.48 1.32
0 -14 -8 0.28 1.00
0 -14 -8 -0.47 1.18
0 -14 -6 101.04 8.15
0 -14 -6 103.80 7.16
0 -14 -6 108.13 7.79
0 -14 -6 89.44 8.20
0 14 -4 -0.23 0.95
0 -14 -2 60.97 4.82
0 14 -2 54.63 4.53
0 14 -2 54.79 3.85
0 14 0 0.19 0.90
0 14 2 49.01 4.50
0 16 -10 -0.13 0.44
0 -16 -8 263.40 15.16
0 16 -8 275.87 15.48
0 -16 -6 1.31 1.72
0 -16 -6 3.52 1.99
0 -16 -6 -0.29 1.13
0 -16 -6 0.73 1.31
0 16 -4 254.31 11.28
0 -16 -4 250.39 10.78
0 16 -4 252.43 11.70
0 -16 -4 251.25 12.12
0 16 -2 2.35 1.04
0 16 -2 1.55 1.17
0 16 0 1912.16 54.71
0 16 2 0.58 1.09
0 -18 -8 -0.48 1.21
0 18 -8 -0.45 1.71
0 -18 -8 1.18 1.12
0 -18 -6 277.26 11.90
0 -18 -6 272.98 13.42
0 18 -6 287.04 12.59
0 -18 -6 281.15 14.62
0 18 -4 -0.79 0.94
0 -18 -4 1.06 0.90
0 18 -4 -0.92 1.80
0 -18 -4 0.33 1.29
0 18 -2 429.65 14.95
0 18 -2 403.88 16.49
0 18 0 -0.31 1.83
0 18 2 540.33 20.66
0 -20 -8 417.97 17.71
0 20 -8 347.45 16.18
0 -20 -6 -0.70 1.58
0 20 -6 0.28 1.14
0 -20 -6 1.57 1.02
0 -20 -6 0.84 1.42
0 -20 -4 72.69 6.27
0 20 -4 56.32 5.58
0 20 -4 72.86 5.53
0 -20 -2 1.40 1.23
0 20 -2 0.61 0.89
0 20 -2 -0.33 2.01
0 20 0 1635.77 49.46
0 20 2 -0.74 2.10
0 20 4 85.05 7.00
0 -22 -8 0.59 0.89
0 22 -8 0.26 0.90
0 -22 -6 251.69 16.22
0 -22 -6 284.67 14.04
0 22 -4 0.53 1.00
0 22 -4 -1.32 2.75
0 -22 -4 -0.35 1.64
0 -22 -2 358.85 15.07
0 22 -2 359.27 16.13
0 22 0 -0.78 1.87
0 22 2 333.04 16.02
0 22 4 -1.46 3.23
0 24 -8 12.54 1.89
0 -24 -6 0.50 1.59
0 -24 -6 1.70 1.54
0 -24 -4 64.48 5.81
0 24 -4 50.89 5.11
0 -24 -2 2.43 1.42
0 24 -2 0.39 1.67
0 24 0 89.43 7.77
0 24 2 -1.75 1.86
0 24 4 70.51 6.31
0 26 -8 0.68 0.44
0 -26 -6 73.32 6.45
0 -26 -4 -0.31 1.24
0 -26 -4 1.14 1.43
0 26 -2 120.12 8.82
0 26 0 -0.90 2.21
0 26 2 122.22 9.30
0 -28 -6 1.87 1.13
0 -28 -4 48.07 5.03
0 -28 -2 0.70 1.26
0 28 -2 -0.39 1.94
0 28 0 772.31 28.98
0 28 2 -0.86 2.28
0 28 4 46.37 4.78
0 30 -6 48.16 3.54
0 -30 -6 47.50 3.63
0 -30 -4 -0.54 1.33
0 -30 -2 140.78 8.41
0 30 -2 141.51 9.07
0 30 0 -1.23 1.92
0 30 2 149.91 9.69
0 -32 -4 61.12 4.42
0 -32 -2 0.67 0.91
0 32 0 92.31 7.29
0 -34 -4 -0.22 0.62
1 -1 -9 103.05 7.97
-1 -1 -9 104.90 7.77
-1 1 -9 119.40 7.81
1 1 -9 103.96 7.65
1 -1 -9 99.79 6.12
-1 1 -9 101.41 6.20
1 1 -9 104.98 6.43
-1 -1 -9 104.79 6.06
-1 1 -9 106.17 6.99
1 1 -9 108.59 6.98
1 -1 -9 110.74 6.90
-1 -1 -9 98.99 6.62
-1 -1 -7 51.33 4.34
1 -1 -7 55.62 4.55
1 -1 -7 54.71 4.93
1 1 -7 63.23 5.35
1 -1 -7 54.38 5.70
-1 1 -7 47.56 5.35
-1 -1 -7 49.68 5.53
1 1 -7 47.55 5.49
1 1 -7 53.59 4.47
1 1 -5 461.22 15.50
-1 1 -5 479.13 15.48
1 -1 -5 468.66 18.74
1 1 -5 454.13 16.15
1 1 -3 1274.90 33.44
1 -1 -3 1247.37 32.71
-1 -1 -3 1282.59 36.07
1 -1 -3 1293.49 36.16
-1 1 -3 1281.73 33.03
-1 1 -1 509.32 13.54
-1 -1 1 480.35 12.44
1 -3 -9 381.76 14.54
-1 -3 -9 344.66 14.11
1 3 -9 368.32 15.16
1 -3 -9 358.51 16.42
-1 -3 -9 391.67 16.67
-1 3 -9 326.91 14.51
1 3 -9 369.19 14.98
1 -3 -9 357.38 13.48
-1 3 -9 367.30 14.03
-1 -3 -9 355.39 13.28
1 3 -9 350.44 14.10
1 -3 -7 333.12 13.40
1 3 -7 298.06 13.61
-1 -3 -7 307.78 12.34
1 -3 -7 312.17 12.54
-1 -3 -7 318.90 15.07
-1 3 -7 314.29 14.40
1 3 -7 303.06 14.56
1 -3 -7 312.97 15.09
-1 3 -7 289.30 12.65
1 3 -7 289.31 12.96
-1 3 -5 352.31 12.30
1 3 -5 330.32 12.15
1 3 -5 338.41 13.01
-1 3 -5 339.52 12.88
1 -3 -5 368.21 13.58
1 3 -5 364.23 15.01
1 -3 -5 353.34 15.07
1 -3 -3 677.18 19.98
1 3 -3 647.92 19.53
-1 3 -3 681.51 19.68
-1 -3 -3 673.01 19.91
-1 3 -3 641.65 17.81
1 3 -3 646.74 17.95
-1 3 -3 602.47 15.99
-1 -3 -1 1626.34 42.88
-1 3 -1 1681.13 42.83
-1 -3 1 1455.60 37.08
1 3 1 1427.47 36.70
-1 5 -9 46.35 4.76
1 5 -9 45.57 4.67
-1 -5 -9 41.14 4.13
1 -5 -9 52.82 4.48
-1 -5 -9 54.65 5.55
1 5 -9 51.73 4.55
-1 -5 -9 47.90 3.82
-1 5 -9 48.40 4.30
1 -5 -9 50.63 4.02
1 -5 -9 52.53 5.47
1 -5 -7 67.26 5.24
1 5 -7 62.34 5.61
1 -5 -7 59.87 4.62
-1 -5 -7 62.55 4.60
-1 -5 -7 56.78 5.87
1 -5 -7 57.85 5.91
-1 5 -7 64.76 5.51
1 5 -7 51.44 5.19
1 5 -7 59.05 5.31
-1 5 -7 62.18 5.29
1 5 -5 15.45 2.08
-1 5 -5 15.99 2.32
1 5 -5 15.30 2.27
1 -5 -5 17.24 2.51
-1 5 -3 5.20 1.03
1 5 -3 7.47 1.21
-1 -5 -3 7.38 1.48
1 -5 -3 5.54 1.30
1 5 -3 4.08 1.09
-1 5 -3 5.99 1.25
1 5 -1 98.22 3.59
1 -5 -1 99.31 3.73
1 5 1 127.00 4.48
1 -7 -9 121.73 8.28
-1 -7 -9 139.08 8.72
-1 7 -9 132.19 8.40
1 7 -9 145.53 8.69
1 7 -9 145.65 8.10
1 -7 -9 132.19 6.86
-1 7 -9 130.18 7.62
1 7 -7 50.60 4.76
1 -7 -7 48.53 4.78
-1 -7 -7 49.48 4.66
1 -7 -7 51.30 5.05
1 7 -7 57.88 5.55
1 -7 -7 47.63 4.07
-1 -7 -7 54.40 4.20
-1 7 -7 50.69 4.87
1 7 -7 62.85 5.40
1 -7 -7 51.88 4.52
1 7 -5 909.21 27.84
1 7 -5 977.86 28.54
1 -7 -5 941.40 29.69
1 7 -5 928.86 28.96
-1 7 -5 972.78 29.11
1 7 -3 1093.20 30.78
-1 7 -3 1102.56 30.81
1 7 -3 1103.15 30.81
1 -7 -3 1044.12 31.07
1 -7 -1 419.14 11.79
1 7 -1 419.11 11.64
1 7 1 515.04 14.98
-1 9 -9 91.00 6.92
1 9 -9 77.70 6.52
-1 9 -9 95.13 6.39
1 9 -9 87.12 6.29
1 -9 -7 52.91 5.53
-1 -9 -7 47.79 5.17
-1 -9 -7 41.07 4.65
1 -9 -7 51.36 5.15
1 9 -7 50.10 5.37
1 -9 -7 52.81 4.20
-1 -9 -7 52.77 4.13
1 9 -7 49.87 4.92
-1 9 -7 53.32 4.95
1 -9 -7 45.89 4.97
1 -9 -7 52.97 4.55
1 9 -5 674.64 21.73
1 9 -5 655.79 22.11
-1 9 -5 689.04 22.24
1 -9 -5 664.54 22.96
1 9 -3 301.00 11.31
-1 9 -3 320.51 11.50
1 9 -3 317.22 10.95
1 -9 -3 303.55 11.09
-1 9 -1 23.88 2.26
1 9 -1 21.39 2.12
1 9 1 21.18 1.94
-1 11 -9 45.21 4.49
1 -11 -9 53.42 4.70
-1 -11 -9 46.22 4.34
-1 11 -9 55.54 5.43
1 11 -9 51.41 5.21
1 11 -7 28.54 4.28
1 -11 -7 28.01 3.98
-1 -11 -7 23.05 3.60
1 -11 -7 23.82 2.91
-1 -11 -7 22.80 2.80
1 -11 -7 22.78 3.56
-1 -11 -7 19.89 3.37
1 -11 -7 22.25 3.30
-1 -11 -7 22.57 3.31
1 11 -7 28.10 3.66
-1 11 -7 31.45 3.84
1 -11 -7 19.25 3.45
1 -11 -5 94.52 5.32
-1 -11 -5 87.40 5.11
-1 11 -5 94.36 6.02
-1 -11 -5 86.41 6.41
1 -11 -5 84.95 6.39
-1 -11 -5 85.37 6.16
1 -11 -5 82.94 6.05
1 11 -3 9.06 1.65
-1 11 -3 13.75 1.95
-1 11 -3 10.28 1.80
-1 11 -1 131.13 6.34
1 11 -1 139.88 6.46
1 11 1 114.92 5.45
-1 13 -9 78.41 6.72
1 13 -9 82.10 6.94
1 -13 -9 78.23 5.37
-1 -13 -9 82.01 5.44
-1 -13 -7 59.66 5.52
1 -13 -7 65.37 5.84
1 -13 -7 67.61 6.20
-1 -13 -7 62.85 5.91
-1 -13 -7 52.46 5.54
1 -13 -7 48.40 5.36
1 13 -7 68.12 5.60
-1 13 -7 66.44 5.51
-1 13 -7 61.01 6.62
1 13 -7 68.99 6.97
1 -13 -7 57.71 6.35
1 -13 -5 329.05 12.26
1 -13 -5 304.97 13.09
-1 -13 -5 292.27 12.92
-1 -13 -5 283.02 13.41
1 -13 -5 290.36 13.49
1 13 -3 315.25 12.43
-1 13 -3 316.08 12.42
-1 13 -3 314.79 11.86
-1 -13 -3 291.28 12.99
1 13 -3 304.70 11.77
1 13 -1 177.30 8.10
-1 13 -1 177.15 8.01
-1 15 -9 0.71 1.14
1 15 -9 0.71 1.14
1 -15 -9 0.75 0.93
-1 -15 -9 0.57 0.85
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9 23 -3 97.94 7.89
-9 -23 -3 118.75 8.66
9 23 -3 112.88 6.66
-9 -23 -3 122.46 8.75
9 -23 -3 102.33 7.37
9 23 -3 124.96 8.41
9 23 -1 106.80 8.38
9 23 -1 101.51 7.58
-9 23 -1 107.38 6.80
-9 -23 -1 120.42 8.14
-9 -23 -1 123.78 8.21
-9 23 -1 91.09 8.03
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9 23 1 114.16 8.82
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9 25 -7 61.31 4.26
-9 25 -7 58.40 4.17
9 -25 -7 64.72 4.40
9 -25 -5 2.02 1.27
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9 -25 -5 1.61 1.70
-9 -25 -5 2.87 1.80
-9 -25 -5 3.74 1.76
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9 -25 -3 17.45 3.00
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9 25 -1 104.92 8.29
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9 27 -7 8.23 1.17
-9 -27 -5 20.32 3.14
9 -27 -5 19.98 2.78
-9 -27 -5 23.34 3.56
9 -27 -5 21.65 3.23
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-9 -27 -3 50.49 5.24
9 27 -3 49.71 5.23
9 -27 -3 57.69 4.94
-9 -27 -1 155.04 9.10
9 27 -1 162.73 10.50
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9 -29 -5 9.44 1.89
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9 -29 -3 0.22 0.94
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9 29 -1 426.71 18.41
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9 -31 -5 19.78 2.24
-9 -31 -5 24.04 2.60
9 -31 -3 50.68 4.40
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9 31 1 12.63 2.74
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10 0 -8 -0.79 1.76
10 0 -8 0.30 0.91
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10 -2 -8 52.70 4.52
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-10 -2 -8 50.64 4.92
10 2 -8 42.86 4.80
10 -2 -6 178.56 12.45
-10 -2 -6 191.08 10.00
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10 -2 -6 186.27 9.38
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10 -2 -6 196.55 9.03
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10 2 -6 186.72 9.34
10 -2 -6 188.36 9.14
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10 4 -10 45.68 3.29
10 -4 -10 44.26 3.36
10 -4 -10 50.57 4.73
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10 -4 -8 370.73 14.23
10 -4 -8 325.31 14.84
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10 4 -8 356.51 14.85
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10 4 -8 354.70 17.73
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10 4 -8 357.37 15.04
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10 -4 -6 260.38 11.05
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10 -4 -6 262.13 11.44
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10 -4 -6 264.67 15.25
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10 4 -4 134.88 6.51
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10 -4 -4 148.45 7.02
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10 6 -8 110.83 8.00
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10 -6 -6 105.51 6.43
10 -6 -6 102.12 8.48
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10 -6 -6 103.65 7.65
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10 -6 -6 125.10 6.61
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10 6 -6 111.94 6.94
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10 -6 -6 110.91 7.19
-10 -6 -6 110.16 7.01
10 6 -6 106.22 7.18
10 -6 -6 102.41 6.89
-10 -6 -4 1906.51 57.77
-10 -6 -4 2035.18 55.25
10 -6 -4 2049.09 55.50
-10 6 -4 2061.29 58.17
-10 -6 -4 1894.36 57.54
10 6 -4 1994.49 55.09
10 6 -4 1992.25 54.98
-10 6 -4 2080.30 53.66
-10 -6 -2 379.29 12.78
-10 -6 0 509.04 16.05
-10 -6 2 415.93 13.81
-10 -6 4 2106.67 56.11
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10 -8 -10 25.92 2.85
10 8 -10 16.94 1.97
10 8 -8 1.67 1.37
10 8 -8 1.01 1.42
-10 -8 -8 0.32 1.15
10 -8 -8 2.24 1.64
10 8 -8 0.93 0.93
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-10 8 -6 69.16 6.74
-10 -8 -6 62.37 6.42
10 8 -6 75.41 5.78
10 8 -6 72.45 6.59
10 -8 -6 77.17 7.04
-10 -8 -6 75.65 5.75
-10 -8 -6 69.89 5.69
-10 -8 -6 77.92 6.01
10 -8 -6 83.18 6.23
10 8 -6 80.37 6.25
10 -8 -6 89.50 5.63
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10 -8 -6 85.08 5.63
10 -8 -6 76.10 6.43
10 8 -6 78.98 6.15
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10 -8 -4 88.08 5.64
-10 -8 -4 94.58 5.77
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10 8 -4 89.23 6.19
10 -8 -4 94.06 6.57
10 8 -4 87.88 5.49
-10 -8 -2 709.00 21.92
-10 -8 0 119.82 5.92
-10 -8 2 717.65 22.48
10 8 2 748.69 20.95
-10 -8 4 86.14 4.90
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10 -10 -10 16.03 2.01
10 10 -10 11.41 1.51
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10 10 -8 114.02 7.60
10 -10 -8 112.26 7.97
10 -10 -8 105.54 7.68
-10 -10 -6 223.95 11.33
10 10 -6 222.70 11.28
10 -10 -6 213.74 11.29
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10 10 -6 214.36 10.83
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10 10 -6 235.13 11.92
10 -10 -6 208.49 11.78
10 10 -6 212.66 11.25
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10 -10 -6 226.13 10.31
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-10 -10 -6 216.71 11.15
10 -10 -6 233.41 11.76
-10 -10 -6 214.42 12.55
10 10 -4 463.28 16.50
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10 10 -4 486.72 17.43
10 10 -4 497.41 17.85
10 -10 -4 511.08 18.41
-10 -10 -2 164.53 8.67
-10 -10 -2 180.10 8.42
-10 -10 0 1467.87 41.03
10 10 0 1425.45 39.77
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10 10 2 147.83 6.18
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10 -12 -10 226.09 7.34
10 12 -10 146.95 6.22
10 -12 -8 103.01 7.51
10 12 -8 119.28 7.90
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10 12 -8 129.01 7.70
10 -12 -8 119.19 7.72
10 12 -6 223.57 11.50
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10 12 -6 233.95 12.42
-10 12 -6 254.11 13.02
-10 -12 -6 268.74 12.36
10 -12 -6 246.35 12.62
-10 -12 -6 237.89 12.40
-10 -12 -6 233.43 12.27
-10 -12 -6 234.73 13.34
10 -12 -6 239.05 12.65
-10 -12 -6 248.82 12.66
10 -12 -6 270.78 12.49
10 12 -4 90.44 5.61
10 12 -4 89.94 6.24
10 12 -4 97.25 6.11
10 -12 -4 73.75 5.64
-10 -12 -4 95.44 6.08
-10 -12 -4 85.28 6.46
10 -12 -4 93.81 5.59
-10 -12 -4 90.87 7.36
10 12 -4 93.45 6.02
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-10 -12 -2 1283.28 38.40
10 12 -2 1195.01 36.34
10 12 -2 1228.85 34.86
-10 12 -2 1345.96 38.83
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10 12 0 1121.04 32.06
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10 12 2 1400.27 39.03
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10 -14 -10 3.84 0.72
10 -14 -8 25.74 3.49
10 14 -8 29.68 3.51
10 14 -8 22.94 3.45
-10 14 -8 27.42 3.79
10 -14 -8 26.85 3.44
10 14 -6 70.38 5.94
10 -14 -6 69.21 5.80
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10 14 -6 83.27 6.45
-10 -14 -6 73.66 6.78
-10 -14 -6 63.03 6.32
-10 -14 -6 87.17 6.39
10 -14 -6 73.67 6.95
-10 -14 -6 75.41 6.83
10 14 -4 544.91 18.76
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10 -14 -4 490.36 17.71
-10 -14 -4 536.42 18.53
10 14 -4 490.36 17.38
-10 -14 -4 511.76 21.18
10 14 -4 499.08 19.22
10 -14 -4 491.31 17.76
-10 14 -4 546.37 19.84
-10 -14 -4 476.50 19.71
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10 14 -2 198.88 7.86
10 14 -2 206.66 8.81
10 14 -2 217.03 9.90
-10 -14 -2 202.07 10.78
-10 14 -2 215.04 11.07
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-10 -14 0 1084.61 33.78
10 14 0 1130.54 33.11
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10 14 2 206.80 8.91
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10 16 -8 11.46 2.15
10 -16 -8 11.61 2.34
10 -16 -8 12.51 2.13
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10 16 -6 72.04 5.96
-10 -16 -6 68.48 6.88
10 -16 -6 57.64 6.55
10 -16 -6 66.79 5.48
10 16 -6 61.09 5.56
10 16 -4 41.97 4.57
10 16 -4 36.24 3.93
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10 16 -4 32.55 3.82
-10 16 -4 43.35 4.37
10 16 -2 396.79 15.95
-10 16 -2 408.16 16.79
-10 -16 -2 409.74 17.10
-10 16 -2 370.51 16.20
10 16 -2 384.32 14.18
-10 -16 0 277.58 12.53
10 16 0 267.32 11.71
-10 16 0 291.92 13.68
10 16 2 433.97 15.45
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10 -18 -8 28.95 2.67
10 18 -8 16.36 2.70
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10 18 -6 2.73 1.42
10 -18 -6 1.72 1.18
-10 -18 -6 0.96 1.64
-10 -18 -6 3.43 1.76
10 -18 -6 6.55 2.35
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10 18 -4 109.60 8.02
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-10 -18 -4 122.17 8.97
-10 -18 -2 10.21 2.52
-10 -18 -2 10.42 2.50
10 18 -2 10.75 2.47
10 18 -2 13.58 2.14
-10 18 -2 13.54 2.89
-10 18 -2 14.71 2.65
-10 18 0 76.28 6.66
-10 -18 0 66.70 5.83
10 18 0 70.82 5.58
10 18 2 4.32 1.54
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10 18 4 134.92 8.65
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10 20 -8 20.67 2.34
10 -20 -8 17.86 2.34
10 20 -8 15.73 2.28
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10 20 -6 70.98 5.55
10 -20 -6 55.62 6.42
-10 -20 -6 70.04 7.06
-10 -20 -6 77.26 6.84
-10 -20 -6 63.75 6.85
10 20 -4 35.33 4.18
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-10 -20 -4 40.45 5.25
10 20 -4 40.33 4.16
10 20 -4 40.62 4.80
10 20 -2 191.37 10.94
-10 -20 -2 192.28 11.14
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10 20 -2 189.06 10.70
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10 20 -2 190.78 8.78
-10 -20 -2 189.10 11.13
-10 20 0 2.46 1.80
10 20 0 1.55 1.22
-10 -20 0 2.28 1.43
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10 20 4 43.02 4.83
10 22 -8 4.76 1.08
10 -22 -6 3.79 1.79
-10 -22 -6 6.36 2.15
-10 -22 -6 8.83 2.40
10 -22 -6 3.70 1.82
10 22 -6 4.15 1.44
-10 -22 -6 7.68 2.42
10 22 -4 342.52 13.98
10 -22 -4 311.87 14.83
-10 -22 -4 396.08 17.37
10 22 -4 343.13 14.86
10 22 -4 366.73 16.18
-10 22 -2 68.56 6.48
-10 22 -2 53.71 4.88
-10 -22 -2 54.83 5.67
-10 -22 -2 61.31 6.07
10 22 -2 69.77 6.27
10 -22 -2 64.42 5.56
10 22 -2 68.48 6.35
-10 -22 0 4.37 1.66
10 22 0 0.65 1.11
-10 22 0 1.74 1.55
10 22 0 4.69 2.05
10 22 2 72.26 6.88
-10 22 2 70.84 6.98
10 22 4 376.62 16.29
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10 24 -6 39.30 3.48
-10 -24 -6 41.41 4.72
10 -24 -6 44.98 4.76
-10 -24 -6 38.53 4.48
10 24 -4 16.14 2.88
-10 -24 -4 17.07 3.42
10 24 -4 18.80 2.68
10 -24 -4 16.82 3.01
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10 -24 -2 104.23 7.14
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10 24 -2 103.06 7.89
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-10 -24 -2 122.54 8.44
10 24 -2 109.26 8.27
10 24 0 47.82 5.83
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-10 24 0 45.47 5.65
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10 24 2 121.54 9.05
10 24 4 11.39 2.56
-10 -26 -6 16.94 2.74
10 -26 -6 19.43 2.57
-10 26 -6 13.68 2.31
10 -26 -6 20.94 2.86
10 26 -6 19.96 2.67
-10 -26 -6 20.33 2.78
10 -26 -6 18.23 2.66
10 -26 -4 204.26 10.13
10 26 -4 172.05 8.27
-10 -26 -4 194.13 10.87
10 -26 -2 1.64 1.07
-10 -26 -2 0.36 1.00
10 26 -2 2.36 1.72
10 26 0 55.85 6.26
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10 26 2 0.85 1.45
10 26 4 211.33 10.75
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10 28 -6 32.79 2.83
10 -28 -6 31.73 3.07
-10 -28 -6 32.84 3.22
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10 -28 -4 11.13 2.14
10 -28 -2 120.61 6.88
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10 28 -2 114.35 8.31
10 28 0 5.48 2.39
10 28 2 149.18 9.84
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10 -30 -4 104.27 6.64
-10 -30 -4 112.53 7.18
10 30 -2 38.60 4.29
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10 30 0 7.20 2.43
10 30 2 38.87 4.56
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-10 -32 -4 47.45 3.90
10 -32 -2 55.97 4.35
-10 -32 -2 65.24 5.22
10 32 -2 55.09 4.69
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10 32 0 428.30 17.10
10 32 2 60.85 5.13
-10 -34 -4 7.42 1.13
10 -34 -2 15.52 1.68
-10 -34 -2 18.82 2.30
10 34 -2 19.44 2.28
10 34 0 -0.24 0.85
10 34 2 25.10 2.76
11 -1 -9 1.77 1.42
11 1 -9 2.27 1.71
-11 1 -9 2.35 1.16
11 -1 -9 1.64 1.01
-11 -1 -9 0.83 0.91
11 1 -9 1.05 0.98
11 1 -7 255.22 11.72
11 -1 -7 229.27 11.38
11 -1 -7 257.94 11.24
-11 -1 -7 246.75 11.04
11 1 -7 278.88 11.75
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11 -1 -7 249.56 11.53
11 1 -7 258.47 11.79
11 1 -7 234.06 12.54
11 -1 -7 210.26 11.87
11 -1 -7 244.11 13.78
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-11 1 -7 252.09 11.14
11 -1 -7 206.54 14.87
-11 -1 -7 237.67 11.46
11 -1 -5 222.34 8.88
11 1 -5 222.18 9.09
11 1 -5 248.65 10.42
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11 -1 -5 212.40 13.35
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-11 -1 -3 256.98 8.87
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-11 -1 -1 97.76 4.66
-11 1 1 108.42 4.99
-11 -1 1 105.69 4.94
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11 -3 -9 92.29 7.63
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11 3 -7 136.96 9.11
11 -3 -7 137.27 7.96
11 -3 -7 137.27 8.37
11 -3 -7 132.24 7.48
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11 3 -7 152.12 8.46
-11 -3 -7 134.20 8.41
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11 3 -7 138.29 11.11
11 -3 -7 117.57 10.69
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11 3 -5 1172.49 38.06
11 -3 -5 1107.29 38.33
-11 -3 -5 1009.99 35.26
11 -3 -5 1132.44 32.67
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-11 3 -5 1092.33 34.75
-11 -3 -5 1152.89 32.80
11 -3 -5 1155.90 32.99
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11 3 -5 1122.78 33.31
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-11 3 -3 1654.28 43.94
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-11 5 -9 5.75 1.55
11 5 -9 4.07 1.85
11 5 -9 6.89 1.74
11 -5 -7 132.04 8.52
11 5 -7 152.58 9.44
11 -5 -7 142.07 7.91
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11 5 -7 122.15 9.92
11 -5 -7 147.01 7.66
11 5 -7 145.00 8.35
-11 -5 -7 151.41 7.74
11 5 -7 144.92 8.45
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11 -5 -7 123.46 9.09
11 5 -7 135.73 10.43
11 -5 -7 125.59 10.45
-11 -5 -7 141.26 8.76
11 5 -5 129.00 8.90
11 -5 -5 119.64 9.07
-11 -5 -5 136.16 8.02
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-35 -3 -3 14.33 3.97
-35 3 -3 25.80 4.86
-35 -3 -1 469.41 22.93
-35 3 -1 451.17 22.12
-35 -3 1 440.46 21.20
-35 3 1 422.67 20.35
-35 5 -5 8.95 2.25
-35 5 -5 7.25 1.87
35 5 -5 9.94 1.61
35 -5 -5 8.89 1.91
-35 -5 -3 34.85 5.44
-35 5 -3 42.07 5.56
-35 5 -3 39.07 4.77
-35 -5 -1 1.13 1.70
-35 5 -1 0.52 1.75
-35 -5 1 4.15 2.63
-35 5 1 3.77 2.20
-35 7 -5 94.63 6.35
35 7 -5 92.41 4.84
35 -7 -5 83.50 5.01
-35 -7 -3 122.16 9.36
-35 7 -3 128.03 8.61
-35 7 -3 119.30 8.57
-35 -7 -3 106.05 8.83
-35 7 -3 132.00 9.22
-35 -7 -1 33.31 5.21
-35 7 -1 39.90 5.26
-35 -7 1 26.64 4.54
-35 7 1 22.72 4.02
-35 7 1 32.18 3.94
-35 7 3 122.54 8.42
-35 -7 3 121.94 8.84
35 -9 -5 173.19 8.65
35 9 -5 174.69 7.95
-35 9 -5 149.93 8.38
-35 9 -3 79.84 6.84
-35 9 -3 81.83 6.61
-35 -9 -3 68.85 6.76
-35 -9 -3 66.42 6.29
-35 9 -3 72.74 6.20
-35 -9 -1 191.17 11.76
-35 9 -1 205.53 11.62
-35 -9 1 202.46 11.92
-35 9 1 194.33 11.25
-35 9 1 212.63 11.17
-35 9 3 99.48 7.12
-35 -9 3 91.15 7.15
-35 -9 5 176.05 8.81
35 -11 -5 24.46 2.86
-35 11 -5 21.93 2.79
35 11 -5 23.25 2.47
-35 -11 -3 114.17 8.53
-35 -11 -3 106.53 7.33
-35 11 -3 113.36 8.06
-35 11 -3 124.10 7.92
-35 -11 -1 141.13 9.26
-35 11 -1 144.83 8.87
-35 11 -1 144.05 8.80
-35 -11 1 154.63 9.64
-35 11 1 164.19 9.43
-35 11 1 162.08 9.75
-35 -11 3 117.53 7.59
-35 13 -5 12.80 1.98
-35 13 -3 29.86 3.60
35 13 -3 26.59 2.80
-35 -13 -1 113.65 8.51
-35 13 -1 117.31 7.34
-35 -13 -1 98.85 6.91
-35 13 1 101.97 7.48
-35 -13 1 93.39 6.67
-35 15 -5 35.68 2.75
-35 15 -3 3.29 1.28
-35 15 -3 3.06 1.50
-35 15 -1 150.56 8.07
-35 -15 -1 180.50 10.39
-35 -15 1 192.65 10.44
-35 15 1 170.42 9.77
-35 15 3 5.25 1.47
-35 -17 -3 5.72 1.64
-35 17 -3 4.59 1.49
-35 -17 -1 56.12 5.31
-35 -17 1 66.62 5.32
-35 17 1 58.59 5.11
-35 19 -3 21.05 2.19
-35 -19 -1 189.48 9.39
-35 19 1 174.09 8.62
-35 21 -1 25.90 2.46
36 0 -6 0.53 0.83
-36 0 -4 575.81 25.20
36 0 -4 624.69 20.43
36 0 -2 -0.23 0.75
-36 0 0 201.75 13.85
-36 0 2 0.51 1.62
36 -2 -6 6.75 1.43
36 -2 -4 32.08 3.44
-36 -2 -4 33.06 5.09
36 2 -4 36.98 3.35
-36 2 -4 30.34 4.14
-36 -2 -2 19.48 4.55
-36 2 -2 21.73 3.22
-36 -2 0 6.50 3.00
-36 -2 2 35.50 5.37
36 -4 -6 13.78 1.73
-36 4 -4 5.20 1.64
36 -4 -4 1.76 1.11
36 4 -4 4.55 1.19
-36 -4 -4 5.05 2.33
-36 4 -4 3.82 1.93
-36 -4 -2 43.04 6.19
-36 4 -2 48.51 6.16
-36 4 -2 36.61 4.50
-36 -4 0 -1.66 1.98
-36 4 0 0.51 1.72
-36 -4 2 51.24 6.25
-36 4 2 50.34 5.84
-36 6 -6 51.90 3.78
36 -6 -4 13.55 2.43
-36 -6 -4 6.64 2.31
-36 6 -4 12.07 2.65
-36 6 -4 9.63 2.31
-36 6 -4 9.17 2.16
-36 -6 -4 11.48 2.82
-36 -6 -2 113.84 9.30
-36 6 -2 120.60 9.09
-36 6 -2 124.32 8.66
-36 -6 0 24.72 4.45
-36 6 0 21.84 4.02
-36 -6 2 112.59 8.89
-36 6 2 135.27 9.16
-36 6 4 11.37 2.50
-36 -6 4 15.06 2.95
-36 -8 -4 138.35 8.72
-36 8 -4 150.92 8.69
-36 8 -4 162.37 9.06
-36 8 -4 172.81 9.31
-36 -8 -4 166.83 9.89
-36 8 -2 22.02 3.77
-36 -8 -2 24.26 4.01
-36 8 -2 24.51 3.79
-36 -8 0 20.45 3.69
-36 8 0 22.28 3.74
-36 -8 2 29.46 4.21
-36 8 2 27.91 3.97
-36 8 4 195.77 9.80
-36 -8 4 184.79 10.06
-36 -10 -4 266.95 12.76
-36 10 -4 267.11 11.93
-36 10 -4 264.52 12.04
-36 10 -2 19.35 3.19
-36 10 -2 20.40 3.58
-36 -10 -2 15.94 2.99
-36 10 -2 14.76 2.77
-36 10 0 3.49 1.48
-36 -10 0 1.11 1.19
-36 10 0 1.34 1.37
-36 -10 2 15.86 2.94
-36 10 2 17.19 2.94
-36 -10 4 236.18 10.80
-36 12 -4 62.24 4.83
-36 -12 -4 67.33 5.50
36 12 -4 60.18 4.06
-36 -12 -2 34.30 4.56
-36 12 -2 28.09 3.60
-36 -12 -2 26.24 3.35
-36 12 0 67.85 5.22
-36 -12 0 66.17 5.58
-36 -12 2 28.11 3.47
-36 12 2 28.52 3.54
-36 14 -4 20.84 2.52
-36 14 -4 17.83 2.45
-36 -14 -4 18.50 2.61
-36 -14 -2 35.48 4.40
-36 14 -2 32.00 3.59
-36 -14 0 124.01 8.46
-36 -14 2 42.14 4.18
-36 14 2 34.04 3.79
-36 16 -4 71.92 4.21
-36 16 -2 80.38 4.95
-36 -16 -2 89.36 6.46
-36 16 -2 83.39 5.60
-36 -16 0 107.16 7.34
-36 16 2 79.26 5.45
-36 18 -2 12.73 1.96
-36 -18 -2 12.15 2.17
-36 -18 0 108.97 6.61
-36 20 -2 25.25 2.23
-36 22 0 17.56 1.63
-37 1 -5 3.90 1.58
-37 -1 -5 1.70 1.24
37 1 -5 3.71 1.03
37 -1 -5 2.79 0.97
-37 -1 -3 8.06 2.86
37 -1 -3 5.05 1.39
37 1 -3 6.11 1.47
-37 -1 -1 204.28 13.94
-37 -1 1 195.71 13.11
-37 -1 3 6.65 2.36
-37 -1 5 2.25 1.36
37 -3 -5 92.78 5.33
-37 3 -5 96.43 6.40
-37 -3 -3 56.30 6.61
-37 3 -3 58.04 6.54
37 -3 -3 57.78 4.67
-37 -3 -1 22.53 4.59
-37 3 -1 18.41 4.24
-37 -3 1 18.59 4.04
-37 3 1 23.05 4.38
-37 3 3 87.04 7.31
-37 -3 3 68.41 6.82
-37 3 5 94.40 6.53
-37 -3 5 91.17 6.77
37 -5 -5 103.82 5.74
37 -5 -5 94.16 4.95
-37 5 -5 107.61 6.55
-37 5 -3 75.77 5.96
-37 -5 -3 68.44 6.92
-37 5 -3 86.78 7.37
-37 5 -3 94.92 6.92
-37 -5 -3 75.51 7.00
-37 -5 -1 111.20 9.36
-37 5 -1 110.23 8.91
-37 -5 1 111.81 9.20
-37 5 1 110.18 8.71
-37 5 3 84.56 6.88
-37 -5 3 87.26 7.38
-37 5 5 106.94 6.57
-37 -5 5 98.91 6.71
-37 7 -5 54.10 4.04
37 7 -5 60.19 4.08
37 -7 -5 61.17 4.19
-37 7 -3 66.54 5.70
-37 7 -3 61.26 5.46
-37 7 -3 67.18 5.90
-37 -7 -3 48.39 5.39
-37 -7 -3 63.11 6.16
-37 -7 -1 75.61 7.18
-37 7 -1 78.18 6.96
-37 -7 1 88.93 7.73
-37 7 1 87.66 7.31
-37 -7 3 78.53 6.60
-37 7 3 77.96 6.24
-37 9 -5 5.73 1.37
-37 9 -3 5.85 1.98
-37 -9 -3 5.54 1.85
-37 -9 -3 8.10 2.40
-37 9 -3 9.12 2.29
-37 -9 -1 18.05 3.26
-37 9 -1 15.58 2.96
-37 9 -1 17.59 2.98
-37 -9 1 10.11 2.57
-37 9 1 10.74 2.54
-37 -9 3 10.00 2.27
-37 11 -5 153.31 6.72
-37 -11 -3 102.97 7.37
-37 11 -3 106.09 6.90
-37 11 -3 109.87 6.75
-37 11 -1 10.44 2.25
-37 -11 -1 8.93 2.49
-37 -11 -1 3.88 1.80
-37 -11 1 13.77 2.65
-37 -11 3 109.50 6.63
-37 13 -3 52.67 4.34
-37 -13 -1 73.67 6.33
-37 13 -1 71.13 5.14
-37 -13 1 75.73 6.20
-37 15 -3 47.03 3.74
-37 15 -3 44.00 3.45
-37 -15 -1 5.89 1.86
-37 -15 1 8.57 2.00
-37 17 -3 30.99 2.64
-37 -17 -1 109.34 6.75
-37 17 -1 111.27 6.15
-37 19 -1 94.21 4.96
-38 0 -4 0.31 1.26
38 0 -4 -0.16 0.63
-38 0 -4 1.22 1.53
-38 0 -2 122.31 10.03
-38 0 0 1.05 1.69
-38 0 2 121.27 9.32
-38 0 4 -0.36 1.28
-38 2 -4 9.45 2.28
-38 -2 -4 11.03 2.43
-38 -2 -4 6.37 2.22
38 -2 -4 10.30 1.73
-38 -2 -2 0.52 1.44
-38 -2 0 119.68 9.88
-38 -2 2 2.29 2.07
-38 -2 4 8.25 2.31
38 -4 -4 83.80 5.12
-38 -4 -4 74.49 6.48
-38 4 -4 76.32 6.33
-38 -4 -2 18.08 3.70
-38 4 -2 26.82 4.23
-38 -4 0 1892.68 58.92
-38 4 0 1876.26 57.97
-38 -4 2 26.01 4.24
-38 4 2 23.98 3.91
-38 4 4 83.96 6.34
-38 -4 4 87.75 6.82
-38 6 -4 75.73 5.56
-38 -6 -4 67.58 5.66
-38 6 -4 75.62 5.69
38 -6 -4 75.78 4.97
-38 -6 -2 12.42 2.88
-38 6 -2 14.58 3.02
-38 6 -2 15.60 2.80
-38 -6 0 42.21 5.28
-38 6 0 41.85 5.02
-38 -6 2 17.22 3.35
-38 6 2 18.14 3.24
-38 6 4 88.13 6.06
-38 -6 4 86.09 6.43
38 -8 -4 4.33 1.36
-38 8 -4 4.68 1.45
-38 8 -4 5.42 1.54
-38 -8 -2 46.99 4.98
-38 8 -2 46.22 4.73
-38 8 -2 50.28 4.79
-38 8 -2 46.45 4.69
-38 -8 -2 45.32 5.17
-38 -8 0 2.24 1.69
-38 8 0 -0.33 1.26
-38 -8 2 52.06 5.28
-38 8 2 50.46 4.90
-38 -8 4 7.03 1.79
-38 10 -4 24.10 2.79
-38 10 -4 29.95 3.14
38 -10 -4 24.02 2.67
-38 -10 -2 106.07 6.99
-38 10 -2 114.80 7.39
-38 10 -2 113.12 7.07
-38 -10 0 20.19 3.09
-38 10 0 13.67 2.30
-38 -10 2 106.48 6.93
-38 12 -4 9.16 1.63
-38 12 -4 8.66 1.54
-38 -12 -2 8.05 2.14
-38 12 -2 9.81 1.91
-38 12 -2 9.58 2.11
-38 -12 0 286.33 13.52
-38 -12 2 8.36 1.98
-38 14 -2 18.52 2.23
-38 -14 -2 18.84 2.85
-38 -14 0 7.94 2.06
-38 16 -2 28.31 2.75
-38 -16 0 169.44 8.54
-38 18 -2 39.82 2.77
-38 18 0 7.44 1.41
-38 20 0 100.11 4.41
39 -1 -5 39.15 2.88
-39 1 -5 46.61 3.72
-39 -1 -3 58.52 6.16
-39 -1 -1 109.05 9.22
-39 -1 1 128.69 9.72
-39 -1 3 66.20 6.25
-39 3 -5 145.94 7.05
-39 -3 -3 228.01 12.63
-39 3 -3 248.57 12.76
39 -3 -3 228.21 9.50
-39 3 -3 257.21 11.68
-39 -3 -3 241.25 12.29
-39 -3 -1 157.86 11.00
-39 3 -1 157.60 10.57
-39 -3 1 156.95 10.66
-39 3 1 167.88 10.60
-39 -3 3 258.82 13.20
-39 3 3 254.32 12.62
-39 5 -5 33.15 2.96
-39 -5 -3 14.77 2.92
-39 5 -3 14.75 2.82
-39 5 -3 15.67 2.62
39 -5 -3 16.89 2.23
-39 -5 -3 13.18 2.73
-39 -5 -1 12.21 3.10
-39 5 -1 11.82 2.85
-39 -5 1 18.20 3.51
-39 5 1 13.10 2.91
-39 5 3 22.16 3.28
-39 -5 3 22.78 3.51
39 -7 -3 87.61 5.32
-39 -7 -3 80.18 6.12
-39 7 -3 74.75 5.66
-39 7 -3 92.33 6.09
-39 -7 -3 85.21 6.56
-39 7 -1 148.21 8.47
-39 -7 -1 138.01 9.08
-39 7 -1 145.94 8.86
-39 7 -1 155.78 8.60
-39 -7 1 136.36 8.91
-39 7 1 133.17 8.38
-39 -7 3 80.48 6.10
-39 7 3 81.23 5.82
-39 -9 -3 113.75 7.25
-39 9 -3 114.40 6.52
39 -9 -3 97.07 5.71
-39 9 -3 100.18 6.09
-39 -9 -3 89.59 5.89
-39 -9 -1 28.50 3.98
-39 9 -1 31.09 3.46
-39 -9 -1 22.47 3.28
-39 9 -1 25.86 3.36
-39 -9 1 24.27 3.37
-39 -9 3 106.66 6.50
-39 11 -3 45.40 3.77
-39 11 -3 44.83 3.71
-39 -11 -3 44.35 4.21
-39 11 -1 11.35 2.20
-39 -11 -1 10.00 2.41
-39 -11 -1 7.35 1.73
-39 -11 1 8.32 2.09
-39 -11 1 11.05 2.06
-39 13 -3 19.41 2.08
-39 13 -3 21.59 2.34
-39 13 -1 54.67 3.70
-39 -13 -1 59.92 5.17
-39 -13 1 63.77 5.06
-39 17 -1 28.32 2.44
-40 0 -4 232.87 10.04
-40 0 -4 185.43 10.03
-40 0 -2 0.84 1.42
-40 0 0 130.10 9.60
-40 0 2 -0.38 1.30
-40 0 4 233.72 11.16
-40 2 -4 27.44 3.11
-40 -2 -4 30.26 3.28
-40 -2 -4 29.12 3.53
-40 2 -4 24.54 3.22
-40 -2 -2 23.93 4.01
-40 -2 0 10.02 2.93
-40 -2 2 17.66 3.31
-40 -2 4 34.45 3.89
-40 -4 -2 24.80 3.80
-40 4 -2 22.06 3.47
-40 -4 0 10.49 2.71
-40 4 0 9.93 2.55
-40 4 2 22.24 3.40
-40 -4 2 26.56 3.92
-40 6 -4 54.17 4.01
-40 -6 -2 144.43 9.06
-40 -6 -2 149.29 9.02
-40 6 -2 160.75 8.89
-40 6 -2 164.06 8.50
-40 -6 0 5.63 1.95
-40 6 0 4.09 1.68
-40 -6 2 156.29 9.42
-40 6 2 193.97 9.67
-40 8 -4 5.89 1.31
-40 8 -2 21.02 2.79
-40 -8 -2 23.21 3.05
-40 -8 -2 26.13 3.55
-40 8 0 143.27 7.34
-40 -8 0 140.96 8.34
-40 8 0 132.63 7.78
-40 -8 2 30.99 3.55
-40 10 -4 14.43 1.67
-40 10 -2 59.93 4.32
-40 10 -2 51.56 4.12
-40 -10 0 26.59 3.06
-40 -10 0 31.48 3.88
-40 -12 -2 23.99 3.03
-40 12 -2 21.75 2.44
-40 12 -2 18.95 2.09
-40 -12 0 360.31 14.51
-40 14 -2 27.53 2.47
-40 14 0 3.41 1.08
-41 1 -3 10.85 2.05
-41 -1 -3 6.78 1.99
-41 -1 -1 6.18 2.32
-41 -1 1 3.75 1.90
-41 -1 3 12.35 2.55
-41 -3 -3 32.27 3.81
-41 3 -3 38.10 3.95
-41 3 -3 41.25 3.77
-41 -3 -1 48.53 5.25
-41 3 -1 44.07 4.82
-41 -3 1 44.97 4.97
-41 3 1 45.69 4.86
-41 -3 3 41.34 4.32
-41 3 3 42.66 4.13
-41 5 -3 2.68 1.19
-41 5 -1 26.33 3.17
-41 5 -1 26.40 3.45
-41 -5 -1 26.00 3.63
-41 -5 1 18.49 3.13
-41 5 1 18.25 2.93
-41 7 -3 40.20 3.44
-41 -7 -1 11.89 2.33
-41 7 -1 11.10 2.12
-41 7 -1 12.06 2.07
-41 -7 1 13.05 2.41
-41 7 1 13.73 2.36
-41 9 -3 15.38 1.90
-41 9 -1 116.41 6.10
-41 -9 -1 122.61 7.50
-41 -9 1 104.12 6.69
-41 -11 -1 32.55 3.52
-41 11 -1 31.77 2.89
-41 13 -1 38.71 2.95
-42 0 -2 0.30 1.18
-42 0 0 -0.33 1.19
-42 0 2 -0.30 1.11
-42 2 -2 114.65 6.45
-42 -2 -2 93.91 6.78
-42 -2 0 81.17 6.50
-42 -2 2 113.80 7.41
-42 4 -2 0.61 0.95
-42 -4 -2 1.32 1.20
-42 4 -2 0.72 1.02
-42 -4 0 160.40 9.09
-42 4 0 160.56 8.76
-42 -4 2 0.54 0.98
-42 4 2 0.97 0.95
-42 6 -2 81.98 4.98
-42 -6 0 52.15 4.57
-42 6 0 59.00 4.58
-42 6 0 44.55 3.52
-42 8 -2 8.38 1.46
-42 -8 0 1.52 1.07
-43 1 -3 11.59 1.70
-43 -1 -1 68.11 5.43
-43 -1 1 68.22 5.41
-43 3 -3 77.06 4.35
-43 -3 -3 74.65 4.37
-43 3 -1 2.52 1.14
-43 5 -1 40.67 3.18
-44 0 -2 -0.15 0.57
-44 -2 -2 22.44 2.26
-44 2 -2 17.74 1.95
0 0 0 0.00 0.00
TITL exp_8_autored in Fdd2
REM Fdd2 (#43, found as F2dd in -cba setting)
CELL 1.54184 35.581237 29.756951 8.894164 90.0000 90.0000 90.0000
ZERR 16.00 0.000365 0.000311 0.000077 0.0000 0.0000 0.0000
LATT -4
SYMM -x,-y, z
SYMM x+1/4,-y+1/4, z+1/4
SYMM -x+1/4, y+1/4, z+1/4
SFAC C H N O Cl Zn Br
UNIT 352.00 288.00 64.00 16.00 16.00 32.00 48.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
SIZE 0.06 0.15 0.37
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 94942
_shelx_res_file
;
TITL exp_8_autored_a.res in Fdd2
exp_8_autored.res
created by SHELXL-2018/3 at 20:03:03 on 22-May-2023
REM Old TITL exp_8_autored in Fdd2
REM SHELXT solution in Fdd2: R1 0.059, Rweak 0.020, Alpha 0.001
REM 1.015 for 96 systematic absences, Orientation as input
REM Flack x = 0.006 ( 0.025 ) from 952 Parsons' quotients
REM Formula found by SHELXT: C30 N9 O2 Cl5 Zn1
CELL 1.54184 35.5812 29.757 8.8942 90 90 90
ZERR 16 0.0004 0.0003 0.0001 0 0 0
LATT -4
SYMM -X,-Y,+Z
SYMM 0.25+X,0.25-Y,0.25+Z
SYMM 0.25-X,0.25+Y,0.25+Z
SFAC C H Cl N O Zn
UNIT 352 288 64 64 16 32
L.S. 4
PLAN 2
SIZE 0.06 0.15 0.37
TEMP -173
CONF
fmap 2
acta
MORE -1
BOND $H
REM
REM
REM
WGHT 0.053000
FVAR 0.07628
ZN1 6 0.397756 0.488272 0.755306 11.00000 0.02343 0.01929 =
0.01560 -0.00118 0.00102 0.00292
ZN2 6 0.348730 0.428312 0.500922 11.00000 0.01415 0.01712 =
0.01991 0.00013 0.00064 -0.00157
CL3 3 0.364910 0.540413 0.875908 11.00000 0.02453 0.02010 =
0.03054 -0.00635 0.00287 0.00333
CL4 3 0.422904 0.429934 0.874942 11.00000 0.02371 0.02323 =
0.02220 0.00214 0.00228 0.00603
CL5 3 0.321493 0.434054 0.733373 11.00000 0.02481 0.03525 =
0.02274 -0.00064 0.00616 -0.00292
CL6 3 0.494234 0.571510 0.140362 11.00000 0.02278 0.03129 =
0.02490 0.00411 0.00211 -0.01024
O7 5 0.385182 0.479587 0.535835 11.00000 0.01945 0.01744 =
0.01589 -0.00100 0.00149 -0.00312
N8 4 0.441965 0.525143 0.658889 11.00000 0.01961 0.01947 =
0.02011 -0.00364 -0.00127 0.00240
N9 4 0.371500 0.424005 0.269459 11.00000 0.01441 0.01400 =
0.02149 -0.00153 -0.00125 0.00078
N10 4 0.300229 0.433637 0.371015 11.00000 0.01549 0.01930 =
0.02641 0.00404 0.00075 -0.00191
N11 4 0.382762 0.372885 0.518453 11.00000 0.01812 0.01460 =
0.02999 0.00014 -0.00314 -0.00343
C12 1 0.409777 0.498687 0.441121 11.00000 0.01627 0.01174 =
0.01841 0.00080 0.00315 0.00079
C13 1 0.407640 0.496018 0.286080 11.00000 0.01792 0.01391 =
0.02144 -0.00095 0.00109 -0.00004
C14 1 0.434078 0.518811 0.195911 11.00000 0.01852 0.01848 =
0.02080 -0.00114 -0.00037 0.00110
AFIX 43
H14 2 0.432327 0.516595 0.089588 11.00000 -1.20000
AFIX 0
C15 1 0.462230 0.544078 0.258247 11.00000 0.01594 0.01834 =
0.02398 0.00175 0.00257 -0.00151
C16 1 0.466266 0.547844 0.415362 11.00000 0.01479 0.01436 =
0.02707 0.00013 0.00097 0.00048
C17 1 0.494875 0.572013 0.491083 11.00000 0.01677 0.02012 =
0.03003 -0.00273 -0.00169 -0.00183
AFIX 43
H17 2 0.513079 0.588346 0.435234 11.00000 -1.20000
AFIX 0
C18 1 0.496224 0.571785 0.643843 11.00000 0.01768 0.02789 =
0.03166 -0.00455 -0.00959 -0.00191
AFIX 43
H18 2 0.515411 0.587826 0.695187 11.00000 -1.20000
AFIX 0
C19 1 0.469091 0.547701 0.725178 11.00000 0.02546 0.02506 =
0.01940 -0.00426 -0.00388 0.00052
AFIX 43
H19 2 0.470359 0.547689 0.831868 11.00000 -1.20000
AFIX 0
C20 1 0.439926 0.524177 0.506460 11.00000 0.01697 0.01549 =
0.01887 0.00005 -0.00263 0.00255
C21 1 0.377082 0.469991 0.207843 11.00000 0.01662 0.01769 =
0.01565 -0.00100 0.00163 -0.00138
AFIX 23
H21A 2 0.353198 0.486860 0.216492 11.00000 -1.20000
H21B 2 0.383334 0.467646 0.099665 11.00000 -1.20000
AFIX 0
C22 1 0.341496 0.401637 0.183198 11.00000 0.02097 0.01784 =
0.02503 -0.00228 -0.00547 -0.00360
AFIX 23
H22A 2 0.341707 0.368970 0.204282 11.00000 -1.20000
H22B 2 0.345763 0.406013 0.074185 11.00000 -1.20000
AFIX 0
C23 1 0.303960 0.421396 0.227445 11.00000 0.01776 0.02119 =
0.02825 0.00329 -0.00220 -0.00713
C24 1 0.274509 0.425768 0.125662 11.00000 0.02390 0.05062 =
0.02893 0.00934 -0.00454 -0.00482
AFIX 43
H24 2 0.277287 0.416743 0.023812 11.00000 -1.20000
AFIX 0
C25 1 0.240947 0.443725 0.177579 11.00000 0.01968 0.07932 =
0.04057 0.02072 -0.00687 0.00315
AFIX 43
H25 2 0.220416 0.447312 0.110362 11.00000 -1.20000
AFIX 0
C26 1 0.237111 0.456496 0.326907 11.00000 0.01775 0.05834 =
0.04031 0.02226 0.00257 0.00338
AFIX 43
H26 2 0.214191 0.468718 0.363367 11.00000 -1.20000
AFIX 0
C27 1 0.267574 0.450889 0.420501 11.00000 0.01552 0.03234 =
0.03598 0.00995 0.00499 0.00046
AFIX 43
H27 2 0.265455 0.459461 0.523040 11.00000 -1.20000
AFIX 0
C28 1 0.406201 0.396970 0.271523 11.00000 0.01735 0.01581 =
0.02687 -0.00416 0.00348 0.00066
AFIX 23
H28A 2 0.428240 0.417275 0.270432 11.00000 -1.20000
H28B 2 0.407240 0.378119 0.179901 11.00000 -1.20000
AFIX 0
C29 1 0.408143 0.367136 0.408750 11.00000 0.01854 0.01484 =
0.02304 -0.00375 -0.00303 -0.00357
C30 1 0.437231 0.335907 0.423908 11.00000 0.02230 0.02196 =
0.03386 -0.00692 -0.00710 0.00228
AFIX 43
H30 2 0.455288 0.332306 0.346154 11.00000 -1.20000
AFIX 0
C31 1 0.439421 0.310464 0.552566 11.00000 0.03017 0.01832 =
0.04197 0.00067 -0.01418 -0.00022
AFIX 43
H31 2 0.459074 0.289150 0.564504 11.00000 -1.20000
AFIX 0
C32 1 0.412737 0.316075 0.665115 11.00000 0.02871 0.02204 =
0.03626 0.00648 -0.01095 -0.00883
AFIX 43
H32 2 0.413594 0.298538 0.754302 11.00000 -1.20000
AFIX 0
C33 1 0.384927 0.347850 0.643788 11.00000 0.02263 0.02340 =
0.02935 0.00522 -0.00518 -0.00731
AFIX 43
H33 2 0.366696 0.352139 0.720489 11.00000 -1.20000
AFIX 0
HKLF 4
REM exp_8_autored_a.res in Fdd2
REM wR2 = 0.0731, GooF = S = 1.037, Restrained GooF = 1.037 for all data
REM R1 = 0.0280 for 3445 Fo > 4sig(Fo) and 0.0285 for all 3507 data
REM 298 parameters refined using 1 restraints
END
WGHT 0.0531 0.0000
REM Highest difference peak 0.630, deepest hole -0.355, 1-sigma level 0.066
Q1 1 0.3507 0.4301 0.3974 11.00000 0.05 0.63
Q2 1 0.3488 0.4282 0.6052 11.00000 0.05 0.59
;
_shelx_res_checksum 76167
loop_
_space_group_symop_operation_xyz
+x,+y,+z
-x,-y,+z
1/4-x,1/4+y,1/4+z
1/4+x,1/4-y,1/4+z
+x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/4-x,3/4+y,3/4+z
1/4+x,3/4-y,3/4+z
1/2+x,+y,1/2+z
1/2-x,-y,1/2+z
3/4-x,1/4+y,3/4+z
3/4+x,1/4-y,3/4+z
1/2+x,1/2+y,+z
1/2-x,1/2-y,+z
3/4-x,3/4+y,1/4+z
3/4+x,3/4-y,1/4+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.39776(2) 0.48827(2) 0.75531(6) 0.01944(13) Uani d 1 . .
Zn Zn2 0.34873(2) 0.42831(2) 0.50092(6) 0.01706(12) Uani d 1 . .
Cl Cl3 0.36491(2) 0.54041(3) 0.87591(12) 0.0251(2) Uani d 1 . .
Cl Cl4 0.42290(2) 0.42993(3) 0.87494(11) 0.02305(19) Uani d 1 . .
Cl Cl5 0.32149(3) 0.43405(3) 0.73337(11) 0.0276(2) Uani d 1 . .
Cl Cl6 0.49423(3) 0.57151(3) 0.14036(12) 0.0263(2) Uani d 1 . .
O O7 0.38518(7) 0.47959(8) 0.5358(3) 0.0176(5) Uani d 1 . .
N N8 0.44197(8) 0.52514(10) 0.6589(4) 0.0197(6) Uani d 1 . .
N N9 0.37150(8) 0.42401(9) 0.2695(4) 0.0166(6) Uani d 1 . .
N N10 0.30023(8) 0.43364(10) 0.3710(4) 0.0204(6) Uani d 1 . .
N N11 0.38276(8) 0.37289(10) 0.5185(4) 0.0209(6) Uani d 1 . .
C C12 0.40978(10) 0.49869(11) 0.4411(4) 0.0155(7) Uani d 1 . .
C C13 0.40764(10) 0.49602(12) 0.2861(4) 0.0178(7) Uani d 1 . .
C C14 0.43408(10) 0.51881(12) 0.1959(4) 0.0193(7) Uani d 1 . .
H H14 0.432327 0.516595 0.089588 0.023 Uiso calc 1 . .
C C15 0.46223(9) 0.54408(12) 0.2582(5) 0.0194(7) Uani d 1 . .
C C16 0.46627(10) 0.54784(12) 0.4154(5) 0.0187(7) Uani d 1 . .
C C17 0.49488(10) 0.57201(12) 0.4911(5) 0.0223(8) Uani d 1 . .
H H17 0.513079 0.588346 0.435234 0.027 Uiso calc 1 . .
C C18 0.49622(11) 0.57178(14) 0.6438(5) 0.0257(8) Uani d 1 . .
H H18 0.515411 0.587826 0.695187 0.031 Uiso calc 1 . .
C C19 0.46909(11) 0.54770(13) 0.7252(4) 0.0233(8) Uani d 1 . .
H H19 0.470359 0.547689 0.831868 0.028 Uiso calc 1 . .
C C20 0.43993(9) 0.52418(11) 0.5065(4) 0.0171(7) Uani d 1 . .
C C21 0.37708(9) 0.46999(12) 0.2078(4) 0.0167(7) Uani d 1 . .
H H21A 0.353198 0.486860 0.216492 0.020 Uiso calc 1 . .
H H21B 0.383334 0.467646 0.099665 0.020 Uiso calc 1 . .
C C22 0.34150(10) 0.40164(13) 0.1832(4) 0.0213(8) Uani d 1 . .
H H22A 0.341707 0.368970 0.204282 0.026 Uiso calc 1 . .
H H22B 0.345763 0.406013 0.074185 0.026 Uiso calc 1 . .
C C23 0.30396(11) 0.42140(12) 0.2274(5) 0.0224(8) Uani d 1 . .
C C24 0.27451(12) 0.42577(17) 0.1257(6) 0.0345(10) Uani d 1 . .
H H24 0.277287 0.416743 0.023812 0.041 Uiso calc 1 . .
C C25 0.24095(13) 0.4437(2) 0.1776(6) 0.0465(14) Uani d 1 . .
H H25 0.220416 0.447312 0.110362 0.056 Uiso calc 1 . .
C C26 0.23711(12) 0.45650(19) 0.3269(6) 0.0388(12) Uani d 1 . .
H H26 0.214191 0.468718 0.363367 0.047 Uiso calc 1 . .
C C27 0.26757(10) 0.45089(14) 0.4205(5) 0.0279(9) Uani d 1 . .
H H27 0.265455 0.459461 0.523040 0.034 Uiso calc 1 . .
C C28 0.40620(10) 0.39697(12) 0.2715(5) 0.0200(7) Uani d 1 . .
H H28A 0.428240 0.417275 0.270432 0.024 Uiso calc 1 . .
H H28B 0.407240 0.378119 0.179901 0.024 Uiso calc 1 . .
C C29 0.40814(10) 0.36714(12) 0.4087(4) 0.0188(7) Uani d 1 . .
C C30 0.43723(11) 0.33591(13) 0.4239(5) 0.0260(9) Uani d 1 . .
H H30 0.455288 0.332306 0.346154 0.031 Uiso calc 1 . .
C C31 0.43942(13) 0.31046(14) 0.5526(5) 0.0302(9) Uani d 1 . .
H H31 0.459074 0.289150 0.564504 0.036 Uiso calc 1 . .
C C32 0.41274(12) 0.31607(13) 0.6651(5) 0.0290(9) Uani d 1 . .
H H32 0.413594 0.298538 0.754302 0.035 Uiso calc 1 . .
C C33 0.38493(11) 0.34785(13) 0.6438(5) 0.0251(8) Uani d 1 . .
H H33 0.366696 0.352139 0.720489 0.030 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
Zn1 0.0234(2) 0.0193(2) 0.0156(2) 0.00292(19) 0.0010(2) -0.0012(2)
Zn2 0.0142(2) 0.0171(2) 0.0199(2) -0.00157(16) 0.00064(19) 0.0001(2)
Cl3 0.0245(4) 0.0201(4) 0.0305(5) 0.0033(3) 0.0029(4) -0.0064(4)
Cl4 0.0237(4) 0.0232(4) 0.0222(4) 0.0060(3) 0.0023(4) 0.0021(3)
Cl5 0.0248(4) 0.0353(5) 0.0227(5) -0.0029(4) 0.0062(4) -0.0006(4)
Cl6 0.0228(4) 0.0313(5) 0.0249(5) -0.0102(3) 0.0021(4) 0.0041(4)
O7 0.0194(12) 0.0174(12) 0.0159(13) -0.0031(9) 0.0015(9) -0.0010(10)
N8 0.0196(14) 0.0195(15) 0.0201(15) 0.0024(12) -0.0013(12) -0.0036(13)
N9 0.0144(14) 0.0140(13) 0.0215(17) 0.0008(10) -0.0012(13) -0.0015(12)
N10 0.0155(14) 0.0193(15) 0.0264(17) -0.0019(11) 0.0007(13) 0.0040(13)
N11 0.0181(14) 0.0146(14) 0.0300(17) -0.0034(11) -0.0031(13) 0.0001(13)
C12 0.0163(16) 0.0117(15) 0.0184(17) 0.0008(13) 0.0031(13) 0.0008(13)
C13 0.0179(16) 0.0139(16) 0.021(2) 0.0000(13) 0.0011(13) -0.0009(13)
C14 0.0185(17) 0.0185(17) 0.0208(17) 0.0011(14) -0.0004(14) -0.0011(14)
C15 0.0159(16) 0.0183(16) 0.0240(17) -0.0015(13) 0.0026(15) 0.0017(15)
C16 0.0148(16) 0.0144(16) 0.0271(19) 0.0005(13) 0.0010(14) 0.0001(14)
C17 0.0168(16) 0.0201(17) 0.030(2) -0.0018(13) -0.0017(17) -0.0027(15)
C18 0.0177(17) 0.028(2) 0.032(2) -0.0019(15) -0.0096(16) -0.0046(16)
C19 0.0255(19) 0.0251(18) 0.019(2) 0.0005(14) -0.0039(15) -0.0043(15)
C20 0.0170(15) 0.0155(15) 0.0189(17) 0.0025(12) -0.0026(15) 0.0000(14)
C21 0.0166(16) 0.0177(17) 0.0157(17) -0.0014(13) 0.0016(13) -0.0010(13)
C22 0.0210(18) 0.0178(18) 0.0250(19) -0.0036(14) -0.0055(15) -0.0023(15)
C23 0.0178(17) 0.0212(17) 0.028(2) -0.0071(14) -0.0022(15) 0.0033(15)
C24 0.024(2) 0.051(3) 0.029(2) -0.0048(18) -0.0045(19) 0.009(2)
C25 0.020(2) 0.079(4) 0.041(3) 0.003(2) -0.007(2) 0.021(3)
C26 0.018(2) 0.058(3) 0.040(3) 0.0034(19) 0.0026(17) 0.022(2)
C27 0.0155(17) 0.032(2) 0.036(2) 0.0005(15) 0.0050(16) 0.0099(18)
C28 0.0174(15) 0.0158(17) 0.0269(19) 0.0007(13) 0.0035(14) -0.0042(15)
C29 0.0185(16) 0.0148(17) 0.0230(19) -0.0036(13) -0.0030(14) -0.0037(14)
C30 0.0223(19) 0.022(2) 0.034(2) 0.0023(15) -0.0071(16) -0.0069(17)
C31 0.030(2) 0.0183(18) 0.042(3) -0.0002(16) -0.0142(18) 0.0007(17)
C32 0.029(2) 0.022(2) 0.036(2) -0.0088(16) -0.0109(18) 0.0065(18)
C33 0.0226(18) 0.0234(19) 0.029(2) -0.0073(15) -0.0052(16) 0.0052(16)
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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0583
1 0 0 0.0905
2 -1 -2 0.1650
-2 1 2 0.1423
0 1 0 0.0272
0 -1 0 0.0367
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
Cl3 Zn1 Cl4 . . 121.76(4) yes
O7 Zn1 Cl3 . . 116.11(8) yes
O7 Zn1 Cl4 . . 116.86(8) yes
O7 Zn1 N8 . . 80.68(11) yes
N8 Zn1 Cl3 . . 103.09(9) yes
N8 Zn1 Cl4 . . 107.56(9) yes
O7 Zn2 Cl5 . . 94.38(8) yes
O7 Zn2 N9 . . 87.24(10) yes
O7 Zn2 N10 . . 123.92(11) yes
O7 Zn2 N11 . . 102.47(11) yes
N9 Zn2 Cl5 . . 176.25(8) yes
N10 Zn2 Cl5 . . 98.31(10) yes
N10 Zn2 N9 . . 77.99(12) yes
N11 Zn2 Cl5 . . 103.95(10) yes
N11 Zn2 N9 . . 78.95(12) yes
N11 Zn2 N10 . . 126.31(12) yes
Zn1 O7 Zn2 . . 112.72(12) yes
C12 O7 Zn1 . . 114.1(2) ?
C12 O7 Zn2 . . 129.8(2) ?
C19 N8 Zn1 . . 129.3(3) ?
C19 N8 C20 . . 119.8(3) ?
C20 N8 Zn1 . . 110.9(2) ?
C21 N9 Zn2 . . 109.7(2) ?
C22 N9 Zn2 . . 104.2(2) ?
C22 N9 C21 . . 108.7(3) ?
C22 N9 C28 . . 111.5(3) ?
C28 N9 Zn2 . . 109.0(2) ?
C28 N9 C21 . . 113.3(3) ?
C23 N10 Zn2 . . 115.3(2) ?
C23 N10 C27 . . 120.2(4) ?
C27 N10 Zn2 . . 124.3(3) ?
C29 N11 Zn2 . . 116.4(3) ?
C29 N11 C33 . . 119.7(3) ?
C33 N11 Zn2 . . 122.9(3) ?
O7 C12 C13 . . 124.5(3) ?
O7 C12 C20 . . 117.2(3) ?
C13 C12 C20 . . 118.3(3) ?
C12 C13 C14 . . 120.2(3) ?
C12 C13 C21 . . 122.0(3) ?
C14 C13 C21 . . 117.8(3) ?
C13 C14 H14 . . 119.3 ?
C15 C14 C13 . . 121.4(4) ?
C15 C14 H14 . . 119.3 ?
C14 C15 Cl6 . . 119.3(3) ?
C14 C15 C16 . . 121.3(3) ?
C16 C15 Cl6 . . 119.4(3) ?
C15 C16 C17 . . 125.8(3) ?
C15 C16 C20 . . 117.2(3) ?
C17 C16 C20 . . 116.9(4) ?
C16 C17 H17 . . 120.1 ?
C18 C17 C16 . . 119.9(4) ?
C18 C17 H17 . . 120.1 ?
C17 C18 H18 . . 120.2 ?
C17 C18 C19 . . 119.6(4) ?
C19 C18 H18 . . 120.2 ?
N8 C19 C18 . . 122.3(4) ?
N8 C19 H19 . . 118.8 ?
C18 C19 H19 . . 118.8 ?
N8 C20 C12 . . 117.1(3) ?
N8 C20 C16 . . 121.5(3) ?
C16 C20 C12 . . 121.5(3) ?
N9 C21 C13 . . 113.5(3) ?
N9 C21 H21A . . 108.9 ?
N9 C21 H21B . . 108.9 ?
C13 C21 H21A . . 108.9 ?
C13 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
N9 C22 H22A . . 109.8 ?
N9 C22 H22B . . 109.8 ?
N9 C22 C23 . . 109.2(3) ?
H22A C22 H22B . . 108.3 ?
C23 C22 H22A . . 109.8 ?
C23 C22 H22B . . 109.8 ?
N10 C23 C22 . . 116.3(3) ?
N10 C23 C24 . . 121.5(4) ?
C24 C23 C22 . . 122.2(4) ?
C23 C24 H24 . . 121.1 ?
C25 C24 C23 . . 117.9(5) ?
C25 C24 H24 . . 121.1 ?
C24 C25 H25 . . 119.7 ?
C24 C25 C26 . . 120.6(5) ?
C26 C25 H25 . . 119.7 ?
C25 C26 H26 . . 121.1 ?
C27 C26 C25 . . 117.9(4) ?
C27 C26 H26 . . 121.1 ?
N10 C27 C26 . . 121.9(4) ?
N10 C27 H27 . . 119.0 ?
C26 C27 H27 . . 119.0 ?
N9 C28 H28A . . 109.3 ?
N9 C28 H28B . . 109.3 ?
N9 C28 C29 . . 111.7(3) ?
H28A C28 H28B . . 107.9 ?
C29 C28 H28A . . 109.3 ?
C29 C28 H28B . . 109.3 ?
N11 C29 C28 . . 118.8(3) ?
N11 C29 C30 . . 120.9(4) ?
C30 C29 C28 . . 120.2(3) ?
C29 C30 H30 . . 120.4 ?
C31 C30 C29 . . 119.3(4) ?
C31 C30 H30 . . 120.4 ?
C30 C31 H31 . . 120.2 ?
C30 C31 C32 . . 119.7(4) ?
C32 C31 H31 . . 120.2 ?
C31 C32 H32 . . 120.9 ?
C33 C32 C31 . . 118.2(4) ?
C33 C32 H32 . . 120.9 ?
N11 C33 C32 . . 122.3(4) ?
N11 C33 H33 . . 118.8 ?
C32 C33 H33 . . 118.8 ?
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
Zn1 Cl3 . 2.2190(10) yes
Zn1 Cl4 . 2.2241(10) yes
Zn1 O7 . 2.019(3) yes
Zn1 N8 . 2.101(3) yes
Zn2 Cl5 . 2.2897(11) yes
Zn2 O7 . 2.026(3) yes
Zn2 N9 . 2.216(3) yes
Zn2 N10 . 2.083(3) yes
Zn2 N11 . 2.052(3) yes
Cl6 C15 . 1.750(4) ?
O7 C12 . 1.341(4) ?
N8 C19 . 1.315(5) ?
N8 C20 . 1.358(5) ?
N9 C21 . 1.487(4) ?
N9 C22 . 1.474(5) ?
N9 C28 . 1.474(4) ?
N10 C23 . 1.335(6) ?
N10 C27 . 1.344(5) ?
N11 C29 . 1.340(5) ?
N11 C33 . 1.343(5) ?
C12 C13 . 1.383(5) ?
C12 C20 . 1.437(5) ?
C13 C14 . 1.410(5) ?
C13 C21 . 1.505(5) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.370(5) ?
C15 C16 . 1.409(6) ?
C16 C17 . 1.417(5) ?
C16 C20 . 1.425(5) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.360(7) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.403(6) ?
C19 H19 . 0.9500 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 C23 . 1.511(5) ?
C23 C24 . 1.391(6) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.387(7) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.388(8) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.377(6) ?
C27 H27 . 0.9500 ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C28 C29 . 1.511(5) ?
C29 C30 . 1.398(5) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.374(6) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.390(7) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.382(6) ?
C33 H33 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C18 H18 Cl4 . . 2_665 0.95 2.77 3.537(4) 139 yes
C21 H21B Cl4 . . 1_554 0.99 2.69 3.584(4) 150 yes
C26 H26 Cl3 . . 10_564 0.95 2.83 3.657(4) 146 yes
C28 H28B Cl3 . . 15_544 0.99 2.77 3.507(4) 132 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 O7 C12 C13 . . . . 177.9(3) ?
Zn1 O7 C12 C20 . . . . -3.2(4) ?
Zn1 N8 C19 C18 . . . . -178.3(3) ?
Zn1 N8 C20 C12 . . . . -1.1(4) ?
Zn1 N8 C20 C16 . . . . 178.2(3) ?
Zn2 O7 C12 C13 . . . . 20.3(5) ?
Zn2 O7 C12 C20 . . . . -160.7(2) ?
Zn2 N9 C21 C13 . . . . 67.5(3) ?
Zn2 N9 C22 C23 . . . . 43.1(3) ?
Zn2 N9 C28 C29 . . . . 21.0(3) ?
Zn2 N10 C23 C22 . . . . 5.3(4) ?
Zn2 N10 C23 C24 . . . . -176.1(3) ?
Zn2 N10 C27 C26 . . . . 175.4(3) ?
Zn2 N11 C29 C28 . . . . -8.9(4) ?
Zn2 N11 C29 C30 . . . . 167.5(3) ?
Zn2 N11 C33 C32 . . . . -167.5(3) ?
Cl6 C15 C16 C17 . . . . -0.8(5) ?
Cl6 C15 C16 C20 . . . . -178.8(3) ?
O7 C12 C13 C14 . . . . 177.5(3) ?
O7 C12 C13 C21 . . . . -1.2(6) ?
O7 C12 C20 N8 . . . . 2.8(5) ?
O7 C12 C20 C16 . . . . -176.4(3) ?
N9 C22 C23 N10 . . . . -34.8(4) ?
N9 C22 C23 C24 . . . . 146.6(4) ?
N9 C28 C29 N11 . . . . -9.5(4) ?
N9 C28 C29 C30 . . . . 174.0(3) ?
N10 C23 C24 C25 . . . . 0.6(7) ?
N11 C29 C30 C31 . . . . 0.8(6) ?
C12 C13 C14 C15 . . . . -0.2(6) ?
C12 C13 C21 N9 . . . . -48.1(5) ?
C13 C12 C20 N8 . . . . -178.1(3) ?
C13 C12 C20 C16 . . . . 2.6(5) ?
C13 C14 C15 Cl6 . . . . 179.9(3) ?
C13 C14 C15 C16 . . . . 0.9(6) ?
C14 C13 C21 N9 . . . . 133.2(3) ?
C14 C15 C16 C17 . . . . 178.2(3) ?
C14 C15 C16 C20 . . . . 0.2(5) ?
C15 C16 C17 C18 . . . . -177.9(4) ?
C15 C16 C20 N8 . . . . 178.8(3) ?
C15 C16 C20 C12 . . . . -1.9(5) ?
C16 C17 C18 C19 . . . . -0.3(6) ?
C17 C16 C20 N8 . . . . 0.6(5) ?
C17 C16 C20 C12 . . . . 179.9(3) ?
C17 C18 C19 N8 . . . . -0.2(6) ?
C19 N8 C20 C12 . . . . 179.6(3) ?
C19 N8 C20 C16 . . . . -1.1(5) ?
C20 N8 C19 C18 . . . . 0.9(6) ?
C20 C12 C13 C14 . . . . -1.5(5) ?
C20 C12 C13 C21 . . . . 179.9(3) ?
C20 C16 C17 C18 . . . . 0.1(5) ?
C21 N9 C22 C23 . . . . -73.8(4) ?
C21 N9 C28 C29 . . . . 143.5(3) ?
C21 C13 C14 C15 . . . . 178.5(3) ?
C22 N9 C21 C13 . . . . -179.2(3) ?
C22 N9 C28 C29 . . . . -93.5(4) ?
C22 C23 C24 C25 . . . . 179.1(4) ?
C23 N10 C27 C26 . . . . 0.1(6) ?
C23 C24 C25 C26 . . . . -0.5(8) ?
C24 C25 C26 C27 . . . . 0.2(8) ?
C25 C26 C27 N10 . . . . 0.0(7) ?
C27 N10 C23 C22 . . . . -179.0(3) ?
C27 N10 C23 C24 . . . . -0.4(6) ?
C28 N9 C21 C13 . . . . -54.6(4) ?
C28 N9 C22 C23 . . . . 160.6(3) ?
C28 C29 C30 C31 . . . . 177.2(3) ?
C29 N11 C33 C32 . . . . 0.3(6) ?
C29 C30 C31 C32 . . . . 0.1(6) ?
C30 C31 C32 C33 . . . . -0.8(6) ?
C31 C32 C33 N11 . . . . 0.6(6) ?
C33 N11 C29 C28 . . . . -177.5(3) ?
C33 N11 C29 C30 . . . . -1.0(5) ?