#------------------------------------------------------------------------------
#$Date: 2024-10-25 04:56:21 +0300 (Fri, 25 Oct 2024) $
#$Revision: 295621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572949.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572949
loop_
_publ_author_name
'Le Thi Hong, Hai'
'Nguyen, Hien'
'Trinh Hong, Duong'
'Nguyen Hoang, Ninh'
'Nguyen Nhat, Khanh'
'Van Meervelt, Luc'
_journal_paper_doi 10.1107/S2056989024010302
_journal_year 2024
_chemical_formula_iupac '(C6 H16 N)2 [Zn2 (C20 H14 N2 O2) Cl4]'
_chemical_formula_moiety '2(C6 H16 N +), C20 H14 Cl4 N2 O2 Zn2 2-'
_chemical_formula_sum 'C32 H46 Cl4 N4 O2 Zn2'
_chemical_formula_weight 791.24
_chemical_name_systematic
;Bis(triethylammonium)
{2,2'-[1,4-phenylenebis(nitrilomethylidyne)]diphenolato}bis[dichloridozinc(II)]
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 90
_cell_angle_beta 103.838(9)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.9843(9)
_cell_length_b 13.4570(7)
_cell_length_c 11.9944(11)
_cell_measurement_reflns_used 3646
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.7250
_cell_measurement_theta_min 3.0110
_cell_volume 1878.2(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016/4 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0441
_diffrn_reflns_av_unetI/netI 0.0511
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 10514
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.369
_diffrn_reflns_theta_min 2.636
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.594
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.47320
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour 'orangish brown'
_exptl_crystal_density_diffrn 1.399
_exptl_crystal_description block
_exptl_crystal_F_000 820
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.5
_exptl_crystal_size_min 0.5
_refine_diff_density_max 0.932
_refine_diff_density_min -0.388
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.053
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 206
_refine_ls_number_reflns 3814
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.053
_refine_ls_R_factor_all 0.0743
_refine_ls_R_factor_gt 0.0525
_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^)+(0.0813P)^2^+0.7323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1389
_refine_ls_wR_factor_ref 0.1575
_reflns_number_gt 2836
_reflns_number_total 3814
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file oo2008.cif
_cod_data_source_block ZnBS
_cod_database_code 1572949
_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 0.503
_shelx_estimated_absorpt_t_max 0.503
_shelx_hkl_file
;
0 0 -2 3031.00 25.33
0 0 -3 0.99 0.63
0 0 -4 234.45 10.00
0 0 -4 305.90 13.65
0 0 -5 -0.31 0.65
0 0 -5 -0.40 1.59
0 0 -6 225.35 14.24
0 0 -6 219.66 11.56
0 0 -7 -2.67 2.36
0 0 -7 -1.53 1.95
0 0 8 312.20 14.73
0 0 -8 341.35 20.41
0 0 9 -1.02 2.21
0 0 -9 0.73 1.61
0 0 -10 152.62 15.76
0 0 -11 -5.01 4.23
0 0 -12 -4.13 3.91
0 0 -13 -3.90 3.45
0 0 -14 44.66 10.52
0 1 -2 5.22 0.90
0 1 -2 5.08 1.32
0 -1 2 2.54 0.57
0 1 2 3.25 1.03
0 -1 2 4.33 1.36
0 1 3 5343.54 42.56
0 1 -3 4955.55 48.21
0 -1 3 5188.91 51.01
0 -1 4 726.29 15.15
0 1 4 900.56 19.36
0 1 -4 827.51 22.60
0 1 -5 1089.25 28.63
0 1 5 1154.12 23.84
0 -1 -5 1060.58 25.44
0 -1 -6 318.74 15.19
0 1 6 338.80 14.00
0 1 -6 319.48 13.07
0 1 7 40.72 5.20
0 1 -7 40.39 4.94
0 1 -7 45.92 7.41
0 -1 -7 41.20 6.47
0 1 8 0.43 0.90
0 1 -8 0.30 2.19
0 -1 -8 1.11 2.00
0 1 -8 0.10 0.97
0 -1 -9 338.89 21.81
0 1 -9 363.67 22.83
0 1 -10 173.61 16.99
0 -1 -10 158.42 15.96
0 1 -11 127.57 15.61
0 -1 -11 123.82 14.71
0 -1 -12 -5.63 3.66
0 1 -12 2.81 2.84
0 -1 -13 32.46 8.58
0 1 -13 34.07 8.87
0 -1 -14 2.26 3.84
0 1 -14 2.15 3.69
0 -2 0 3165.05 33.33
0 -2 0 3132.93 30.46
0 2 0 3071.48 28.99
0 2 -1 11.50 2.01
0 2 1 8.80 1.91
0 -2 -1 8.44 1.78
0 -2 -1 9.32 1.82
0 2 1 7.85 1.65
0 -2 1 13.18 2.19
0 -2 2 2274.12 29.80
0 2 2 1968.40 29.45
0 2 2 1676.83 26.89
0 2 -2 2397.48 31.12
0 -2 -2 1837.93 27.96
0 -2 2 1785.55 20.00
0 2 -2 2023.44 19.18
0 2 -3 1743.25 20.80
0 -2 3 2132.04 32.98
0 2 -3 2208.27 33.93
0 2 3 2096.05 31.57
0 -2 -3 1862.95 29.44
0 -2 3 1694.01 19.35
0 2 3 1685.77 29.26
0 2 -4 808.61 23.44
0 2 -4 587.52 13.34
0 -2 4 782.06 22.95
0 2 4 716.69 19.74
0 -2 4 625.91 13.47
0 2 -5 12.78 2.21
0 -2 5 12.55 2.29
0 2 5 15.50 3.15
0 2 -5 19.33 4.16
0 2 -6 3.54 0.97
0 2 6 5.98 2.34
0 -2 6 5.77 1.59
0 2 7 429.97 18.27
0 2 -7 418.53 15.00
0 2 -7 470.54 23.43
0 2 -8 190.71 10.87
0 2 -8 237.76 18.02
0 2 -9 185.25 17.48
0 2 -9 156.95 10.42
0 -2 -9 183.27 16.01
0 2 -10 39.44 8.16
0 -2 -10 28.79 6.79
0 2 -11 6.22 4.44
0 -2 -11 3.54 2.93
0 -2 -12 -0.05 1.83
0 2 -12 2.75 3.12
0 -2 -13 51.22 10.65
0 2 -13 62.06 12.14
0 2 -14 30.43 9.59
0 -2 -14 19.81 6.06
0 3 0 -0.01 0.80
0 -3 0 0.20 0.69
0 -3 0 -0.04 0.72
0 3 1 178.85 9.40
0 -3 -1 180.80 9.81
0 3 1 177.17 10.07
0 3 -1 254.96 11.21
0 -3 1 244.86 11.10
0 -3 -1 183.85 9.74
0 3 2 322.09 13.61
0 3 2 347.41 14.58
0 3 -2 463.29 16.05
0 -3 2 401.18 14.36
0 -3 -2 333.64 13.65
0 -3 -2 319.75 13.32
0 -3 2 425.99 10.76
0 -3 3 81.57 4.74
0 -3 3 98.83 7.77
0 3 3 76.82 7.06
0 3 -3 95.92 5.12
0 3 3 78.43 7.61
0 -3 -3 75.80 6.77
0 3 -3 100.23 8.12
0 3 -4 2018.82 39.02
0 -3 -4 1630.09 33.17
0 3 4 1660.73 33.87
0 3 -4 1818.52 23.14
0 3 4 1673.30 35.81
0 -3 4 1650.89 22.17
0 -3 4 1906.36 37.39
0 3 5 324.45 15.71
0 -3 5 349.11 11.03
0 3 -5 333.52 11.27
0 3 5 346.53 17.35
0 3 -6 66.72 5.59
0 3 6 72.75 8.73
0 3 6 71.02 7.55
0 -3 6 74.34 5.50
0 3 -6 85.07 9.49
0 3 -7 14.71 4.07
0 3 7 12.57 4.37
0 -3 7 13.52 2.57
0 3 -7 12.44 2.39
0 3 -8 87.63 7.12
0 3 -8 114.01 12.38
0 3 -9 18.53 5.56
0 3 -10 26.99 7.50
0 -3 -10 17.36 4.97
0 3 10 21.37 6.95
0 -3 -11 41.94 8.50
0 3 11 41.30 10.22
0 3 -11 45.59 9.75
0 3 12 76.76 13.44
0 -3 -12 61.18 10.83
0 3 -12 64.14 12.47
0 3 13 16.71 8.24
0 -3 -13 20.88 6.95
0 3 -13 30.05 9.58
0 -3 -14 0.35 3.14
0 3 -14 13.30 7.21
0 -4 0 201.25 11.18
0 -4 0 200.20 11.89
0 -4 0 206.43 11.68
0 4 0 195.26 10.40
0 4 1 402.35 15.97
0 -4 1 430.07 16.83
0 -4 -1 391.44 15.95
0 -4 1 397.04 15.13
0 4 -1 413.28 16.54
0 4 1 408.18 17.64
0 -4 -1 379.60 16.37
0 -4 -2 1.86 1.54
0 4 2 0.48 0.96
0 -4 2 0.32 0.64
0 -4 2 0.80 0.49
0 4 2 2.19 1.40
0 -4 -2 1.19 1.29
0 4 -2 1.28 0.98
0 4 -3 736.49 24.21
0 4 3 723.66 24.96
0 4 3 662.81 23.30
0 -4 3 730.22 16.36
0 -4 -3 632.61 22.15
0 -4 3 719.40 22.89
0 -4 -3 658.40 21.33
0 4 -4 0.18 1.54
0 -4 4 6.07 2.48
0 4 4 1.92 1.18
0 4 4 3.95 2.17
0 -4 -4 4.10 2.07
0 -4 4 2.83 1.12
0 4 -5 1.49 0.99
0 4 -5 1.33 1.40
0 4 5 1.23 1.58
0 -4 -5 4.28 2.12
0 -4 5 3.15 1.21
0 4 -6 20.50 5.08
0 -4 6 19.56 2.78
0 4 -6 21.58 2.92
0 4 6 13.80 3.94
0 4 -7 14.29 2.78
0 -4 7 17.09 2.83
0 4 -7 17.54 5.14
0 4 7 14.65 4.63
0 4 8 129.39 13.96
0 4 -8 108.38 7.85
0 -4 8 115.08 7.98
0 4 9 180.31 17.53
0 4 -9 200.03 18.57
0 4 -10 71.09 11.71
0 4 10 67.78 11.98
0 4 11 12.08 6.27
0 -4 -11 1.92 2.14
0 4 -11 6.30 5.00
0 -4 -12 5.84 3.60
0 4 -12 2.26 3.41
0 4 12 0.15 3.35
0 -4 -13 27.62 7.56
0 4 -13 21.81 7.17
0 4 -14 6.57 5.46
0 -4 -14 3.24 4.13
0 -5 0 1.17 1.42
0 5 0 0.62 0.97
0 -5 0 1.54 0.70
0 -5 0 1.44 1.62
0 -5 -1 212.28 13.56
0 -5 -1 203.85 12.98
0 5 1 213.05 12.75
0 5 -1 219.15 13.52
0 -5 1 217.93 13.78
0 -5 1 213.18 12.49
0 -5 1 212.63 13.25
0 -5 -2 639.29 23.73
0 5 2 677.19 26.05
0 -5 -2 640.38 24.00
0 5 -2 677.20 24.23
0 5 2 651.10 23.73
0 -5 2 640.70 23.26
0 -5 3 52.11 6.77
0 5 3 53.03 7.30
0 5 -3 60.31 7.54
0 -5 -3 48.18 6.51
0 -5 -3 58.29 7.59
0 -5 3 50.86 4.94
0 -5 4 728.02 18.51
0 5 4 776.90 29.68
0 -5 -4 712.15 26.20
0 5 -4 701.20 27.14
0 -5 5 10.43 2.21
0 5 -5 7.88 3.67
0 -5 -5 9.96 3.68
0 5 5 12.10 4.65
0 5 -6 255.36 18.45
0 5 6 265.37 19.41
0 -5 6 252.10 10.48
0 5 7 3.12 3.60
0 -5 7 0.15 0.96
0 5 -7 0.84 1.04
0 5 -7 0.76 2.18
0 5 -8 44.11 8.52
0 -5 8 43.94 4.83
0 5 -8 43.65 4.77
0 5 8 59.28 10.20
0 5 -9 73.97 12.00
0 5 9 63.03 11.12
0 5 -10 20.18 6.69
0 5 10 29.47 8.20
0 5 11 -2.77 4.83
0 5 -11 2.95 3.83
0 5 12 90.66 15.71
0 -5 -12 109.50 14.45
0 5 -12 93.06 14.89
0 5 -13 3.00 2.85
0 -5 -13 1.23 2.30
0 -5 -14 5.69 3.87
0 5 -14 4.63 4.62
0 6 0 20.21 4.05
0 -6 0 17.60 4.50
0 -6 0 15.70 3.71
0 6 -1 997.54 31.64
0 -6 -1 968.50 31.69
0 -6 1 956.61 31.48
0 -6 1 1016.44 31.41
0 6 1 982.90 29.57
0 -6 -2 252.07 16.35
0 6 2 249.81 16.08
0 6 -2 239.26 15.67
0 -6 2 244.42 15.62
0 6 -3 69.13 8.64
0 -6 3 65.37 6.43
0 -6 -3 55.82 7.71
0 6 3 57.77 8.12
0 -6 -4 206.77 15.36
0 6 4 205.36 16.08
0 -6 4 189.71 10.40
0 6 -4 186.73 14.98
0 6 -5 429.97 24.06
0 -6 -5 458.16 23.29
0 -6 5 467.62 15.83
0 6 5 464.88 26.07
0 -6 6 60.79 5.59
0 6 -6 53.41 8.70
0 6 6 59.95 9.95
0 -6 -6 58.90 8.54
0 6 7 634.06 33.33
0 -6 7 578.52 17.11
0 6 8 3.64 3.84
0 6 -8 -0.35 2.62
0 -6 8 1.25 1.12
0 -6 9 66.32 6.13
0 6 -9 72.69 12.05
0 6 9 82.20 13.74
0 6 -10 -3.07 3.69
0 6 10 6.75 4.66
0 6 -11 -4.25 3.82
0 6 11 11.19 6.85
0 6 12 4.77 6.68
0 -6 -12 2.79 4.08
0 6 -12 1.86 3.25
0 -6 -13 10.33 6.22
0 6 -13 15.44 6.53
0 -7 0 -1.17 1.65
0 -7 0 -1.05 2.48
0 -7 -1 51.34 7.75
0 -7 1 50.24 7.91
0 7 1 55.52 7.37
0 -7 1 54.62 7.90
0 -7 -1 54.58 8.15
0 7 -2 587.96 26.41
0 -7 -2 556.24 26.04
0 -7 2 594.23 27.31
0 7 2 578.16 25.60
0 -7 3 311.85 15.67
0 -7 -3 282.36 18.73
0 7 -3 288.92 18.97
0 7 3 288.65 19.44
0 7 4 1483.12 44.75
0 7 -4 1417.89 44.24
0 -7 4 1444.49 31.55
0 -7 -4 1506.04 44.40
0 7 -5 132.02 13.98
0 -7 5 120.10 8.99
0 -7 -5 141.47 13.65
0 7 5 128.59 14.06
0 7 -6 58.76 9.94
0 -7 -6 76.38 10.17
0 7 6 48.95 8.63
0 -7 6 70.44 6.39
0 -7 7 26.44 3.99
0 7 -7 22.23 6.30
0 7 7 28.68 7.67
0 7 -8 20.09 6.47
0 -7 8 18.75 3.30
0 7 8 15.40 6.88
0 7 -9 2.64 2.70
0 7 9 12.51 6.15
0 7 -10 173.07 19.98
0 7 10 179.76 21.64
0 7 -11 63.73 13.25
0 7 11 79.45 15.26
0 7 -12 53.36 11.90
0 7 12 54.10 13.48
0 7 -13 -2.52 3.94
0 -7 -13 -0.01 1.94
0 -8 0 2949.93 62.95
0 -8 -1 26.26 5.96
0 8 1 25.79 5.44
0 -8 1 32.84 6.78
0 8 2 565.38 26.77
0 -8 -2 543.85 27.40
0 8 -2 548.55 27.70
0 -8 2 558.88 28.03
0 -8 3 34.72 5.67
0 8 -3 37.42 7.24
0 -8 -3 37.39 7.13
0 -8 3 31.47 6.44
0 8 3 30.64 6.40
0 -8 -4 9.84 4.27
0 8 4 5.27 4.21
0 -8 4 7.69 2.90
0 8 -4 5.84 3.75
0 8 -5 289.38 22.32
0 -8 -5 296.14 21.35
0 8 5 306.22 22.60
0 -8 5 312.39 15.66
0 8 -6 207.06 19.38
0 -8 -6 220.02 18.63
0 -8 6 214.82 12.45
0 8 6 225.08 20.65
0 8 -7 557.82 33.45
0 -8 -7 635.75 32.61
0 8 7 630.67 35.69
0 -8 7 606.75 19.72
0 -8 8 173.52 10.27
0 8 8 188.99 20.15
0 8 -8 165.36 19.04
0 8 -9 92.64 14.58
0 8 9 92.36 14.97
0 8 -10 -1.96 3.51
0 8 10 2.92 4.35
0 8 11 18.48 8.79
0 8 -11 -1.71 3.78
0 8 12 5.90 4.34
0 8 -12 5.60 3.98
0 8 -13 -3.72 3.76
0 -8 -13 -3.92 3.25
0 -9 0 -4.16 4.11
0 9 1 187.05 15.91
0 -9 -1 172.18 16.54
0 -9 1 190.70 17.64
0 -9 2 10.33 3.03
0 9 -2 8.19 2.33
0 9 2 7.21 3.03
0 -9 -2 10.03 3.49
0 -9 3 916.72 32.69
0 9 3 857.69 35.99
0 -9 -3 806.57 35.74
0 -9 3 882.90 37.86
0 9 -3 832.99 36.92
0 -9 4 171.48 17.00
0 9 -4 172.37 17.26
0 -9 -4 154.87 16.06
0 9 4 166.37 16.73
0 -9 4 165.65 12.91
0 9 5 124.25 15.58
0 -9 5 103.25 13.59
0 -9 5 112.24 10.31
0 9 -5 97.25 13.38
0 -9 -5 119.97 14.56
0 9 -6 88.36 13.20
0 -9 6 98.95 9.03
0 -9 -6 99.81 13.21
0 9 6 105.28 14.41
0 -9 7 5.36 2.12
0 9 -7 1.30 3.01
0 9 7 4.54 4.01
0 -9 -7 2.17 3.02
0 9 -8 33.43 9.46
0 9 8 37.62 10.49
0 9 9 102.48 16.42
0 9 -9 112.52 17.25
0 9 10 6.26 5.82
0 9 -10 -3.02 3.01
0 9 -11 114.54 18.99
0 9 11 115.06 19.16
0 9 12 27.77 9.82
0 9 -12 12.80 7.03
0 9 -13 15.16 7.65
0 -10 0 408.12 26.92
0 -10 1 171.30 17.26
0 -10 -1 169.85 17.40
0 -10 2 160.57 16.89
0 -10 -2 162.74 16.70
0 10 2 167.37 16.12
0 10 -3 -5.43 4.74
0 10 3 -3.72 3.61
0 -10 -3 -1.02 3.28
0 -10 3 -4.94 4.50
0 -10 3 -1.77 3.59
0 10 -4 67.56 11.49
0 -10 4 59.06 10.64
0 -10 4 67.85 9.00
0 -10 -4 64.70 10.87
0 10 4 62.36 11.28
0 10 5 52.71 10.56
0 -10 5 63.07 11.69
0 -10 -5 54.51 10.58
0 10 -5 63.73 11.82
0 -10 5 60.94 8.14
0 10 6 50.68 11.67
0 10 -6 53.86 10.83
0 -10 -6 47.50 10.06
0 -10 6 38.76 6.26
0 -10 6 41.33 9.63
0 -10 7 29.73 8.63
0 -10 7 25.15 4.94
0 -10 -7 28.19 8.79
0 10 7 28.28 8.47
0 10 -7 8.77 4.92
0 10 -8 177.44 21.41
0 -10 8 252.87 23.54
0 10 8 204.11 22.85
0 10 -9 17.61 8.14
0 10 9 19.62 8.06
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10 3 0 18.10 6.00
-10 3 -1 5.45 2.88
-10 -3 -1 -0.85 2.01
-10 -3 -1 1.07 1.62
-10 -3 -2 44.68 7.80
-10 3 -2 49.40 6.84
-10 3 -2 50.12 12.16
-10 -3 -2 33.80 6.88
-10 -3 -3 0.25 2.40
-10 -3 -3 0.34 1.29
-10 -3 -4 29.67 7.05
-10 -3 -4 26.78 6.05
-10 3 -4 15.94 5.24
-10 3 -5 7.93 2.97
-10 -3 -5 18.35 5.93
-10 -3 -5 20.99 5.21
-10 3 -6 76.07 14.79
-10 -3 -6 60.17 10.97
-10 3 -7 19.34 8.41
-10 -3 -7 9.72 4.81
-10 3 -8 54.10 13.56
-10 -3 -8 59.24 11.84
-10 3 -9 10.36 6.62
-10 -4 13 26.43 8.99
-10 -4 12 15.97 7.32
-10 -4 11 8.44 4.71
-10 -4 10 3.68 2.78
-10 -4 9 22.92 6.95
-10 4 9 29.86 9.20
-10 -4 8 5.59 2.48
-10 4 8 -1.39 2.91
-10 4 7 150.06 18.04
-10 -4 7 126.11 15.23
-10 -4 6 2.15 2.45
10 4 -6 3.54 1.77
-10 4 6 2.02 2.45
10 4 -5 352.49 20.69
-10 4 5 403.63 27.43
-10 -4 5 388.73 25.61
-10 -4 4 -1.14 3.29
10 4 -4 2.67 2.33
-10 4 4 4.90 2.67
-10 -4 3 54.66 9.30
10 4 -3 55.63 9.35
-10 4 3 61.74 9.83
-10 -4 2 18.70 5.35
10 4 -2 18.33 6.85
-10 4 2 20.74 5.81
-10 -4 1 5.20 2.81
10 4 -1 4.73 3.43
-10 4 1 8.38 3.31
-10 -4 0 -1.31 2.14
10 4 0 3.93 2.32
-10 4 0 1.78 2.38
-10 -4 -1 5.54 2.86
10 4 1 4.27 3.23
-10 -4 -1 4.88 2.96
-10 4 -1 -2.39 5.30
-10 4 -1 6.69 2.83
-10 -4 -2 45.27 7.99
10 4 2 38.54 11.00
-10 4 -2 37.03 10.09
-10 -4 -2 41.97 7.89
-10 -4 -3 13.61 4.25
-10 -4 -3 17.71 5.31
10 4 3 27.47 10.21
-10 4 -3 14.67 7.01
-10 -4 -4 17.34 5.32
-10 -4 -4 27.57 6.24
10 4 4 36.48 12.82
-10 4 -4 19.86 6.39
-10 4 -5 -4.20 5.44
-10 -4 -5 1.37 2.07
-10 4 -6 0.25 4.50
-10 4 -7 -4.45 6.10
-10 4 -8 0.95 2.66
-10 -5 13 5.65 5.18
-10 -5 12 2.37 3.26
-10 -5 11 7.19 4.40
-10 -5 10 29.47 8.10
-10 -5 9 0.57 2.86
-10 -5 8 65.26 11.39
-10 -5 7 2.86 2.86
-10 5 7 -6.04 4.59
-10 -5 6 0.53 1.91
10 5 -6 2.92 2.10
-10 5 6 -0.93 3.81
-10 -5 5 6.63 4.53
10 5 -5 8.90 4.18
-10 5 5 -0.07 3.86
-10 -5 4 5.16 3.57
10 5 -4 -0.59 2.16
-10 5 4 3.24 2.72
-10 -5 3 12.77 5.31
10 5 -3 9.11 4.54
-10 5 3 8.10 4.15
-10 -5 2 173.99 17.25
10 5 -2 163.36 18.52
-10 5 2 159.81 15.38
-10 -5 1 36.64 7.78
10 5 -1 22.66 7.41
-10 5 1 24.19 5.52
-10 -5 0 91.36 12.20
10 5 0 77.28 14.00
-10 5 0 79.99 9.90
-10 -5 -1 16.11 5.13
10 5 1 24.36 9.07
-10 5 -1 14.36 7.04
-10 5 -1 13.32 3.90
-10 -5 -2 26.33 6.50
10 5 2 27.57 8.14
-10 5 -2 31.98 11.09
-10 -5 -3 4.26 2.92
-10 5 -3 -1.41 4.27
-10 -5 -4 29.95 6.99
10 5 4 38.10 10.91
-10 5 -4 19.86 8.38
-10 -5 -5 1.40 2.84
-10 5 -5 -5.51 7.32
-10 5 -6 55.12 13.60
10 5 6 83.90 20.35
-10 5 -7 14.76 6.89
10 5 7 17.32 12.32
-10 5 -8 13.56 5.88
-10 -6 13 1.52 2.40
-10 -6 12 -2.68 3.24
-10 -6 11 20.35 7.06
-10 -6 10 2.93 3.70
-10 -6 9 6.50 3.50
-10 -6 8 0.92 2.35
-10 -6 7 71.73 11.93
-10 -6 6 77.50 12.48
10 6 -6 83.74 10.04
-10 -6 5 278.11 22.69
10 6 -5 267.03 20.24
-10 -6 4 7.81 4.16
10 6 -4 5.49 2.05
-10 -6 3 123.37 14.87
10 6 -3 98.30 13.24
-10 -6 2 0.22 2.25
10 6 -2 9.30 5.43
-10 -6 1 4.49 3.42
10 6 -1 2.88 3.18
-10 -6 0 12.96 5.44
10 6 0 19.02 9.55
-10 -6 -1 107.71 13.40
10 6 1 99.03 16.79
-10 6 -1 95.35 17.38
-10 -6 -2 0.84 2.49
10 6 2 -0.28 3.76
-10 6 -2 -4.78 3.70
-10 -6 -3 159.45 16.20
10 6 3 158.37 23.67
-10 6 -3 144.94 22.42
-10 -6 -4 29.29 7.19
10 6 4 19.93 9.88
-10 6 -4 30.60 9.66
-10 -6 -5 28.14 6.61
10 6 5 32.31 12.25
-10 6 -5 16.32 6.15
-10 -6 -6 -0.34 2.13
10 6 6 11.41 9.67
-10 6 -6 7.24 6.19
-10 6 -7 -1.80 3.18
10 6 7 9.54 10.24
-10 -7 12 5.54 4.12
-10 -7 11 17.29 7.13
-10 -7 10 4.14 4.26
-10 -7 9 31.46 8.44
-10 -7 8 17.28 5.94
-10 -7 7 63.72 11.62
-10 -7 6 27.98 7.92
10 7 -6 34.39 7.15
-10 -7 5 25.56 7.10
10 7 -5 19.28 5.83
-10 -7 4 -1.05 2.42
10 7 -4 7.95 5.19
-10 -7 3 2.23 2.71
10 7 -3 5.87 3.32
-10 -7 2 186.80 19.05
10 7 -2 202.75 21.52
-10 -7 1 27.30 7.10
10 7 -1 31.38 10.37
-10 -7 0 230.06 20.28
10 7 0 255.19 27.22
-10 -7 -1 2.73 2.62
10 7 1 2.83 3.34
-10 -7 -2 23.07 6.75
10 7 2 26.73 9.94
-10 7 -2 26.15 10.23
-10 -7 -3 7.31 4.20
10 7 3 8.49 7.60
-10 7 -3 11.28 5.51
-10 -7 -4 55.56 9.72
10 7 4 49.51 14.57
-10 7 -4 49.39 13.86
-10 -7 -5 19.45 5.47
10 7 5 30.46 12.02
-10 7 -5 17.65 8.23
-10 -7 -6 62.82 10.18
10 7 6 80.99 20.35
-10 7 -6 59.68 15.24
-10 7 -7 18.41 7.95
-10 -8 12 12.81 7.12
-10 -8 11 2.91 3.72
-10 -8 10 -2.01 3.30
-10 -8 9 7.56 5.16
-10 -8 8 3.23 3.18
-10 -8 7 3.35 3.03
-10 -8 6 55.98 10.87
10 8 -6 52.92 9.46
-10 -8 5 83.34 13.55
10 8 -5 85.95 12.29
-10 -8 4 91.99 14.09
10 8 -4 77.89 12.76
-10 -8 3 8.67 4.68
10 8 -3 7.67 4.71
-10 -8 2 42.76 9.47
10 8 -2 35.65 9.64
-10 -8 1 0.99 1.91
10 8 -1 0.28 2.51
-10 -8 0 -1.85 3.18
10 8 0 -2.36 4.01
-10 -8 -1 45.34 9.28
10 8 1 51.06 14.40
-10 -8 -2 108.80 14.28
10 8 2 106.67 19.21
-10 8 -2 100.61 20.38
-10 -8 -3 84.17 12.34
10 8 3 82.86 17.76
-10 8 -3 87.92 18.10
-10 -8 -4 47.53 9.50
10 8 4 44.24 14.02
-10 -8 -4 41.26 10.09
-10 8 -4 60.40 14.57
-10 -8 -5 24.84 6.89
10 8 5 22.17 10.86
-10 8 -5 26.87 9.05
-10 -8 -6 4.80 3.53
10 8 6 -2.03 5.99
-10 8 -6 -1.10 3.46
-10 -9 11 11.91 5.39
-10 -9 10 6.34 4.97
-10 -9 9 28.26 9.28
-10 -9 8 4.30 3.37
-10 -9 7 34.78 9.17
-10 -9 6 6.48 4.64
-10 -9 5 10.19 5.03
10 9 -5 2.69 3.54
-10 -9 4 14.93 5.64
10 9 -4 19.25 5.66
-10 -9 3 66.94 12.14
10 9 -3 64.50 12.59
-10 -9 2 1.20 2.06
10 9 -2 -0.93 3.78
-10 -9 1 119.27 15.79
10 9 -1 108.80 17.38
-10 -9 0 28.09 7.36
10 9 0 24.22 10.90
-10 -9 -1 98.77 13.98
10 9 1 75.08 17.07
-10 -9 -2 -1.74 3.47
10 9 2 12.67 7.07
-10 -9 -3 0.28 1.95
10 9 3 -11.66 10.03
-10 9 -3 -2.51 8.05
-10 -9 -4 0.28 2.35
-10 9 -4 -2.65 5.45
-10 -9 -4 -3.57 3.87
-10 -9 -5 36.97 8.45
10 9 5 16.64 6.58
-10 9 -5 19.40 9.77
-10 -9 -6 -0.11 2.59
-10 -9 -7 35.74 8.13
-10 -10 10 10.22 6.09
-10 -10 9 -4.53 4.39
-10 -10 8 0.50 2.56
-10 -10 7 -1.50 3.01
-10 -10 6 8.75 4.57
-10 -10 5 9.25 4.39
10 10 -5 5.41 2.86
-10 -10 4 10.83 4.69
10 10 -4 12.30 3.93
-10 -10 3 55.34 11.19
10 10 -3 64.72 12.80
-10 -10 2 0.64 3.63
10 10 -2 4.82 4.74
-10 -10 1 -0.24 3.06
10 10 -1 5.86 3.50
-10 -10 0 67.60 11.89
10 10 0 72.12 15.93
-10 -10 -1 3.50 2.27
10 10 1 9.52 7.42
-10 -10 -2 88.56 13.40
10 10 2 73.83 17.11
-10 -10 -3 6.73 4.04
10 10 3 10.47 7.09
-10 -10 -3 3.08 4.29
-10 10 -3 -0.47 5.65
-10 -10 -4 43.13 10.30
-10 -10 -4 53.06 9.92
10 10 4 56.96 16.14
-10 10 -4 57.44 16.53
-10 -10 -5 3.69 2.80
-10 -10 -6 5.96 3.53
-10 -11 9 34.90 10.83
-10 -11 8 6.37 4.02
-10 -11 7 1.20 3.06
-10 -11 6 -0.57 3.03
-10 -11 5 31.02 10.01
10 11 -5 39.44 10.18
-10 -11 4 10.50 5.83
10 11 -4 1.92 2.95
-10 -11 3 53.07 11.71
10 11 -3 46.29 10.40
-10 -11 2 2.03 4.55
10 11 -2 3.41 5.33
-10 -11 1 138.90 18.36
10 11 -1 130.95 20.27
-10 -11 0 8.23 5.28
10 11 0 3.58 5.96
-10 -11 -1 1.38 2.34
10 11 1 6.22 6.11
-10 -11 -2 1.35 3.16
10 11 2 -3.93 4.41
-10 -11 -3 4.01 2.98
10 11 3 -2.18 4.98
-10 -11 -3 2.57 4.99
-10 -11 -4 2.94 2.84
-10 -11 -4 3.82 3.47
-10 -12 6 10.68 3.43
-10 -12 5 3.84 2.27
-10 -12 4 13.77 6.57
10 12 -4 6.69 4.22
-10 -12 3 8.74 6.94
10 12 -3 12.35 6.68
-10 -12 2 18.40 7.26
10 12 -2 4.50 4.13
-10 -12 1 1.71 2.33
10 12 -1 -3.44 4.07
-10 -12 0 21.26 6.22
10 12 0 20.31 8.43
-10 -12 -1 4.31 3.67
10 12 1 1.93 5.73
10 12 2 69.67 17.10
-10 -12 -2 39.98 11.38
-10 -12 -3 -2.82 3.43
-10 -12 -4 28.52 9.89
10 13 -4 11.22 5.11
10 13 -3 19.99 7.02
10 13 -2 13.62 6.97
10 13 -1 49.71 15.42
10 13 0 8.91 9.08
10 14 -3 16.11 8.39
-11 0 12 -3.59 4.41
-11 0 11 -1.34 2.01
-11 0 10 27.33 8.44
-11 0 9 -2.20 2.37
-11 0 8 93.87 14.30
-11 0 7 11.03 5.34
-11 0 6 -1.92 2.68
-11 0 5 65.55 10.70
-11 0 4 24.05 6.90
-11 0 3 94.37 13.75
-11 0 2 197.41 17.16
-11 0 1 9.69 3.19
-11 0 0 205.83 16.52
-11 0 -1 0.62 1.43
-11 0 -1 -3.42 3.54
-11 0 -2 205.55 22.14
-11 0 -2 215.25 16.16
-11 0 -3 -1.16 1.38
-11 0 -3 -0.77 2.88
-11 0 -4 0.79 2.75
-11 0 -5 3.83 3.42
-11 0 -6 94.85 15.55
-11 0 -7 -1.29 3.13
-11 0 -8 27.11 9.49
-11 0 -9 -1.85 4.91
-11 1 12 12.59 5.77
-11 -1 12 7.97 5.42
-11 1 11 10.14 6.32
-11 -1 11 15.82 6.61
-11 -1 10 7.32 4.87
-11 1 10 -2.86 3.11
-11 -1 9 5.64 4.21
-11 1 9 0.72 1.91
-11 -1 8 25.76 8.45
-11 1 8 7.94 7.12
-11 1 7 53.29 10.52
-11 -1 7 67.98 12.08
-11 1 6 26.12 6.76
-11 -1 6 18.14 7.15
11 1 -5 157.56 13.42
-11 1 5 200.46 19.22
-11 -1 5 212.54 19.32
-11 1 4 46.05 8.65
-11 -1 4 57.18 10.18
11 1 -4 54.65 8.67
11 1 -3 352.89 23.66
-11 1 3 314.26 21.91
-11 -1 3 347.57 23.07
-11 1 2 169.73 15.71
-11 -1 2 173.70 16.54
-11 1 1 28.64 6.32
-11 -1 1 30.51 7.12
-11 -1 0 22.13 6.04
-11 1 0 63.53 9.78
-11 1 -1 -0.44 2.71
-11 -1 -1 9.54 4.56
-11 -1 -1 5.83 6.01
-11 1 -1 0.88 3.44
-11 -1 -2 33.56 6.92
-11 1 -2 62.26 14.21
-11 -1 -2 45.90 10.29
-11 1 -2 67.71 9.54
-11 -1 -3 16.15 3.96
-11 1 -3 18.08 5.82
-11 -1 -3 16.53 5.63
-11 -1 -4 9.01 4.49
-11 1 -4 4.10 4.40
-11 1 -5 13.96 5.77
-11 -1 -5 18.39 6.42
-11 1 -6 2.74 3.41
-11 -1 -6 4.91 4.35
-11 1 -7 3.00 4.04
-11 -1 -7 1.63 3.71
-11 1 -8 1.87 3.91
-11 -1 -8 -2.62 2.89
-11 -1 -9 26.17 8.97
-11 2 12 6.74 4.25
-11 -2 12 -0.40 3.63
-11 -2 11 10.79 6.02
-11 2 11 1.58 2.43
-11 -2 10 67.47 12.75
-11 2 10 46.22 10.74
-11 -2 9 3.99 3.42
-11 2 9 -0.87 2.74
-11 -2 8 55.92 10.78
-11 2 8 51.66 11.17
-11 -2 7 45.06 9.41
-11 2 7 43.94 9.96
-11 2 6 17.92 6.38
-11 -2 6 76.94 13.00
-11 2 5 68.74 11.60
11 2 -5 35.53 6.80
-11 -2 5 72.64 11.68
-11 2 4 71.45 11.09
11 2 -4 67.57 10.17
-11 -2 4 79.39 12.46
-11 -2 3 1.76 1.93
11 2 -3 8.38 5.26
11 2 -2 254.79 21.93
-11 2 2 250.00 19.23
-11 -2 2 233.67 19.22
-11 2 1 92.90 11.34
-11 -2 1 76.16 10.72
-11 2 0 50.83 8.14
-11 -2 0 36.86 7.60
-11 2 -1 44.64 7.23
-11 -2 -1 49.76 8.66
-11 -2 -1 50.72 9.73
-11 2 -1 43.68 10.86
-11 2 -2 17.58 4.41
-11 -2 -2 13.60 5.28
-11 2 -2 23.96 9.05
-11 -2 -2 12.29 5.12
-11 -2 -3 0.63 1.83
-11 2 -3 -2.50 4.48
-11 -2 -3 -2.49 3.32
-11 -2 -4 24.30 7.24
-11 2 -4 31.81 9.40
-11 2 -5 10.02 6.28
-11 -2 -5 11.09 4.60
-11 2 -6 31.12 10.18
-11 -2 -6 32.08 8.30
-11 2 -7 19.06 7.78
-11 2 -8 -6.28 3.57
-11 -3 12 9.30 5.94
-11 -3 11 16.21 7.17
-11 3 11 6.06 4.79
-11 -3 10 11.69 5.77
-11 3 10 2.04 2.70
-11 -3 9 -2.69 2.75
-11 3 9 5.97 4.32
-11 -3 8 9.21 5.27
-11 3 8 15.08 6.28
-11 -3 7 25.76 6.97
-11 3 7 39.41 9.30
-11 3 6 273.75 23.96
-11 -3 6 256.54 21.73
11 3 -5 102.64 11.53
-11 3 5 110.96 14.59
-11 -3 5 113.02 14.20
11 3 -4 127.21 14.05
-11 3 4 164.11 17.25
-11 -3 4 149.62 16.18
-11 -3 3 27.67 7.31
11 3 -3 28.93 7.22
-11 3 3 32.19 7.52
11 3 -2 69.42 11.96
-11 3 2 90.67 11.66
-11 -3 2 78.42 11.39
-11 3 1 34.46 7.08
-11 -3 1 28.87 7.36
11 3 -1 48.03 11.22
-11 3 0 38.66 7.27
-11 -3 0 31.55 6.99
11 3 0 37.96 9.74
-11 -3 -1 52.74 8.72
-11 3 -1 73.58 14.66
11 3 1 63.76 13.54
-11 3 -1 59.85 8.44
-11 -3 -2 50.78 8.62
-11 3 -2 49.68 11.83
-11 -3 -3 1.57 1.83
-11 3 -3 4.66 3.79
-11 -3 -4 11.64 4.22
-11 3 -4 8.74 5.81
-11 3 -5 -1.11 4.44
-11 3 -6 0.06 3.71
-11 3 -7 2.26 3.95
-11 3 -8 7.93 4.76
-11 -4 12 4.03 4.07
-11 -4 11 17.34 7.58
-11 -4 10 10.35 5.38
-11 -4 9 42.12 9.83
-11 4 9 49.79 11.47
-11 -4 8 9.01 4.98
-11 4 8 9.25 5.40
-11 -4 7 9.44 4.71
-11 4 7 8.67 5.58
-11 -4 6 14.74 7.31
-11 4 6 4.50 4.18
-11 -4 5 3.73 3.08
11 4 -5 -3.30 2.25
-11 4 5 3.71 2.87
-11 -4 4 1.61 3.02
11 4 -4 2.95 3.04
-11 4 4 2.44 2.03
11 4 -3 108.99 14.49
-11 4 3 112.51 13.75
-11 -4 3 104.08 13.28
-11 -4 2 7.00 2.39
11 4 -2 3.89 3.58
-11 4 2 4.90 2.94
-11 -4 1 124.16 13.92
11 4 -1 114.12 16.37
-11 4 1 121.07 13.07
-11 -4 0 4.37 1.84
11 4 0 8.91 4.51
-11 4 0 11.93 4.20
-11 -4 -1 15.42 5.08
-11 4 -1 28.95 10.72
11 4 1 13.67 6.03
-11 4 -1 16.71 4.32
-11 -4 -2 1.24 3.34
11 4 2 4.57 8.27
-11 4 -2 -1.00 3.40
-11 -4 -3 -0.50 2.12
11 4 3 7.70 6.62
-11 4 -3 -5.12 5.84
-11 -4 -4 21.67 5.74
11 4 4 31.65 12.50
-11 4 -4 20.99 9.12
11 4 5 56.85 16.76
-11 4 -5 41.07 10.54
11 4 6 42.20 15.19
-11 4 -6 11.29 6.78
-11 4 -7 6.30 3.32
-11 -5 12 17.09 6.62
-11 -5 11 6.24 4.48
-11 -5 10 8.83 5.39
-11 -5 9 17.34 6.86
-11 -5 8 18.79 7.06
-11 -5 7 40.67 9.92
-11 5 7 25.16 8.04
-11 5 6 174.25 19.55
-11 -5 6 196.35 19.87
-11 -5 5 2.42 2.37
11 5 -5 9.65 3.98
-11 5 5 6.65 3.88
11 5 -4 101.35 13.42
-11 5 4 101.66 13.84
-11 -5 4 104.83 14.09
-11 -5 3 12.07 4.90
11 5 -3 18.21 6.23
-11 5 3 12.59 4.70
-11 -5 2 49.68 9.54
11 5 -2 45.58 10.23
-11 5 2 42.77 8.43
-11 -5 1 -1.59 2.50
11 5 -1 -1.44 3.15
-11 5 1 0.92 1.49
-11 -5 0 8.68 3.50
11 5 0 9.85 5.21
-11 5 0 3.95 1.55
-11 -5 -1 5.62 3.25
11 5 1 1.20 6.42
-11 -5 -2 105.78 13.18
11 5 2 103.67 18.79
-11 5 -2 111.28 19.24
-11 -5 -3 23.18 6.23
11 5 3 15.45 8.48
-11 5 -3 16.54 9.04
-11 -5 -4 53.39 8.93
11 5 4 54.19 15.99
-11 5 -4 50.92 13.56
-11 -5 -5 7.29 3.20
-11 5 -5 6.56 5.80
11 5 6 16.16 13.07
-11 5 -6 2.59 4.16
-11 5 -7 3.40 3.89
-11 -6 11 -1.53 3.61
-11 -6 10 13.41 6.31
-11 -6 9 10.41 4.37
-11 -6 8 15.23 6.36
-11 -6 7 32.50 8.76
-11 -6 6 8.56 4.87
-11 -6 5 24.71 7.64
11 6 -5 22.34 5.49
-11 -6 4 26.75 7.14
11 6 -4 17.60 5.35
-11 -6 3 49.93 10.13
11 6 -3 48.65 10.65
-11 -6 2 24.27 6.61
11 6 -2 21.88 8.17
-11 -6 1 137.90 16.09
11 6 -1 129.76 19.57
-11 -6 0 10.28 4.78
11 6 0 6.89 4.97
-11 -6 -1 40.20 8.69
11 6 1 23.72 8.70
-11 -6 -2 7.87 4.52
11 6 2 6.12 7.61
-11 6 -2 9.03 9.40
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-13 -6 -3 10.99 5.40
-13 6 -3 3.50 4.87
-13 -7 7 1.08 4.55
-13 -7 6 -1.67 3.01
-13 -7 5 -0.11 3.53
-13 -7 4 8.93 4.94
-13 -7 3 4.79 3.60
13 7 -3 -2.83 2.87
-13 -7 2 17.85 5.98
13 7 -2 11.28 6.83
-13 -7 1 -0.50 1.91
13 7 -1 -3.46 8.39
-13 -7 0 -2.13 3.47
13 7 0 -17.83 12.41
-13 -7 -1 8.63 3.72
13 7 1 -0.44 8.72
-13 -7 -2 15.73 5.63
13 7 2 10.82 8.05
-13 -7 -3 6.77 3.87
-13 -8 5 1.84 2.24
-13 -8 4 15.45 6.21
-13 -8 3 -5.76 4.14
-13 -8 2 2.49 4.25
13 8 -2 -4.20 4.98
-13 -8 1 1.74 2.93
13 8 -1 -4.32 6.47
-13 -8 0 12.80 5.93
13 8 0 13.25 7.82
-13 -8 -1 -3.72 2.82
13 8 1 -17.36 14.02
-13 -8 -2 13.25 5.85
13 8 2 -19.13 13.95
13 9 -2 -2.47 5.41
13 9 -1 -8.21 7.61
13 9 0 2.18 5.87
13 9 1 -0.38 4.96
13 10 -2 24.71 10.52
13 10 -1 1.43 4.37
13 11 -2 2.43 6.79
-14 0 8 20.32 7.80
-14 0 7 9.73 5.64
-14 0 6 7.48 4.91
-14 0 5 0.48 4.39
-14 0 4 3.11 2.09
-14 0 3 1.45 3.28
-14 0 2 -2.06 3.51
-14 0 1 2.23 1.69
-14 0 0 17.90 5.53
-14 -1 8 9.80 6.00
-14 1 8 3.87 4.19
-14 1 7 11.94 6.52
-14 -1 7 10.92 6.25
-14 1 6 -1.79 3.34
-14 -1 6 -0.17 3.06
-14 1 5 5.22 4.16
-14 -1 5 -2.84 3.68
-14 1 4 2.48 3.07
-14 -1 4 1.18 2.82
-14 1 3 34.70 9.25
-14 -1 3 34.45 8.85
-14 1 2 6.05 4.53
-14 -1 2 2.02 1.78
-14 1 1 29.70 7.39
-14 -1 1 27.76 7.30
-14 -1 0 3.58 2.35
-14 -2 8 18.28 7.50
-14 2 8 1.37 3.69
-14 -2 7 18.37 8.02
-14 2 7 12.81 6.02
-14 -2 6 -3.44 4.00
-14 2 6 -5.78 3.80
-14 -2 5 3.15 2.40
-14 2 5 1.98 3.28
-14 2 4 20.94 6.96
-14 -2 4 17.63 6.88
-14 2 3 4.71 3.60
-14 -2 3 6.56 4.61
-14 2 2 19.77 6.32
-14 -2 2 15.47 6.03
-14 2 1 16.24 5.80
-14 -2 1 18.82 6.13
-14 -2 0 0.46 3.11
14 2 0 38.59 15.75
-14 -2 -1 43.01 9.00
14 2 1 69.15 18.57
-14 3 8 22.63 9.03
-14 -3 7 26.37 8.89
-14 3 7 25.12 7.83
-14 -3 6 9.44 5.20
-14 3 6 9.21 5.58
-14 -3 5 6.62 4.60
-14 3 5 4.82 4.14
-14 -3 4 -2.22 1.99
-14 3 4 2.16 2.34
-14 -3 3 4.58 5.31
-14 3 3 12.02 5.11
-14 -3 2 9.17 4.67
-14 3 2 15.37 5.40
-14 -3 1 26.69 7.46
14 3 -1 37.87 11.93
14 3 0 121.41 21.92
-14 -3 0 80.97 12.70
-14 -3 -1 31.90 7.74
14 3 1 67.84 17.80
14 3 2 53.59 17.13
-14 3 -3 9.63 8.56
14 3 3 37.14 17.12
-14 3 -4 -1.35 4.42
-14 4 8 -3.37 4.09
-14 -4 7 11.05 5.48
-14 4 7 9.42 4.70
-14 -4 6 3.83 3.59
-14 4 6 6.09 4.89
-14 -4 5 11.90 4.63
-14 4 5 10.53 4.80
-14 -4 4 15.17 6.21
-14 4 4 13.64 5.69
-14 -4 3 17.80 6.58
-14 4 3 17.28 5.62
-14 -4 2 8.41 4.30
-14 4 2 -2.56 3.18
-14 -4 1 -0.77 2.20
14 4 -1 -3.58 4.22
-14 -4 0 4.37 3.71
14 4 0 8.71 8.86
-14 -4 -1 30.44 7.70
14 4 1 30.16 13.28
14 4 2 14.80 9.84
-14 4 -4 10.10 7.79
-14 5 7 -10.05 7.23
-14 -5 6 23.04 8.05
-14 5 6 5.52 2.39
-14 -5 5 -1.75 3.13
-14 5 5 -1.74 3.79
-14 -5 4 4.05 3.12
-14 5 4 -3.47 4.76
-14 -5 3 -2.20 4.00
-14 5 3 0.50 1.87
-14 -5 2 19.20 6.78
-14 -5 1 -0.35 3.03
14 5 -1 -24.32 10.92
-14 -5 0 60.47 11.38
14 5 0 72.56 18.43
-14 -5 -1 1.93 2.32
14 5 1 -10.39 10.19
-14 -5 -2 23.58 7.30
14 5 2 39.67 15.26
-14 -6 5 7.01 4.48
-14 -6 4 -2.02 3.38
-14 -6 3 20.17 6.39
-14 -6 2 -1.75 2.84
-14 -6 1 2.61 3.06
14 6 -1 -9.81 7.43
-14 -6 0 -4.72 4.36
14 6 0 -19.30 12.16
-14 -6 -1 2.69 3.33
14 6 1 15.86 8.46
-14 -6 -2 18.71 6.34
14 7 -1 -1.78 7.24
14 7 0 11.46 5.30
14 7 1 15.29 5.84
14 8 -1 0.82 5.98
14 8 0 9.97 8.50
14 9 -1 13.82 9.08
-15 0 6 33.92 9.95
-15 0 5 6.66 5.32
-15 0 4 3.51 3.25
-15 0 3 0.09 2.24
-15 0 2 7.13 2.76
-15 0 1 -3.71 4.73
-15 1 6 1.79 4.52
-15 -1 6 10.21 6.28
-15 1 5 12.57 6.61
-15 -1 5 9.19 5.63
-15 1 4 10.16 5.30
-15 -1 4 1.31 3.24
-15 1 3 22.67 7.28
-15 -1 3 21.21 7.64
-15 1 2 2.38 4.06
-15 -1 2 -2.15 3.15
-15 -1 1 3.28 4.29
-15 2 6 28.92 8.51
-15 -2 5 3.12 4.08
-15 2 5 0.54 2.48
-15 -2 4 12.26 5.05
-15 2 4 17.67 6.69
-15 2 3 7.73 5.43
-15 -2 3 3.18 3.04
-15 2 2 1.29 1.88
-15 -2 2 -2.17 2.82
-15 -2 1 2.97 1.85
15 2 0 27.37 11.40
15 2 1 26.98 12.18
-15 3 6 -2.87 2.49
-15 -3 5 0.01 2.80
-15 3 5 6.17 3.82
-15 -3 4 5.88 4.09
-15 3 4 0.17 2.76
-15 -3 3 22.79 7.36
-15 3 3 21.86 7.41
-15 -3 2 -1.22 2.40
-15 -3 1 12.32 5.87
-15 -3 0 -0.45 1.89
15 3 0 21.46 10.15
15 3 1 8.21 9.40
-15 4 6 -0.47 3.89
-15 4 5 8.62 4.71
-15 4 4 3.88 2.39
-15 -4 3 0.67 2.79
-15 -4 2 1.16 2.71
-15 -4 1 12.65 6.44
-15 -4 0 1.46 2.73
15 4 0 -1.29 7.98
15 4 1 21.51 12.57
-15 5 5 -2.52 3.91
-15 5 4 5.82 4.05
15 5 0 0.84 6.06
15 6 0 -7.69 6.31
-16 0 3 4.16 4.79
-16 1 3 10.32 5.72
-16 -1 2 -1.81 3.08
-16 2 4 10.41 6.07
-16 3 4 4.14 3.29
0 0 0 0.00 0.00
TITL HAI71 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 0.71073 11.984322 13.457016 11.994392 90.0000 103.8376 90.0000
ZERR 4.00 0.000913 0.000738 0.001065 0.0000 0.0085 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O Cl Zn
UNIT 144.00 316.00 16.00 8.00 16.00 8.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 42611
_shelx_res_file
;
TITL hai71_a.res in P2(1)/c
hai71.res created by SHELXL-2016/4 at 14:20:52 on 04-Oct-2022
REM Old TITL HAI71 in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.151, Rweak 0.268, Alpha 0.025, Orientation as input
REM Formula found by SHELXT: N2 C13 O2 Cl1 Zn
CELL 0.71073 11.9843 13.457 11.9944 90 103.838 90
ZERR 4 0.0009 0.0007 0.0011 0 0.009 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N O Zn
UNIT 64 92 8 8 4 4
L.S. 10
PLAN 15
SIZE 0.5 0.5 0.5
TEMP 20(2)
CONF
MORE -1
BOND $H
fmap 2
acta
SHEL 999 0.8
REM
REM
REM
WGHT 0.081300 0.732300
FVAR 0.43689
ZN1 6 0.267546 0.451377 0.684264 11.00000 0.04379 0.03063 =
0.04474 0.00142 0.00460 -0.00034
CL1 3 0.377320 0.321054 0.666563 11.00000 0.06988 0.03814 =
0.06278 0.00040 0.01420 0.01393
O1 5 0.233719 0.531512 0.544535 11.00000 0.06354 0.03631 =
0.03994 -0.00048 0.00554 0.00231
N1 4 0.364011 0.555781 0.783056 11.00000 0.03914 0.03074 =
0.03684 0.00176 0.00890 -0.00302
C1 1 0.239860 0.629156 0.544195 11.00000 0.04042 0.03697 =
0.04037 0.00228 0.01196 0.00218
CL2 3 0.111158 0.416897 0.746341 11.00000 0.04229 0.06918 =
0.10990 0.02895 0.02078 0.00443
C2 1 0.185939 0.680589 0.444082 11.00000 0.05298 0.05060 =
0.04274 0.00536 0.00693 0.00485
AFIX 43
H2A 2 0.146066 0.645011 0.380496 11.00000 -1.20000
AFIX 0
C3 1 0.190748 0.782287 0.437928 11.00000 0.06175 0.05628 =
0.05558 0.02071 0.01526 0.01328
AFIX 43
H3 2 0.153834 0.814314 0.370471 11.00000 -1.20000
AFIX 0
C4 1 0.249544 0.837928 0.530322 11.00000 0.07931 0.03762 =
0.06675 0.01289 0.01349 0.00224
AFIX 43
H4 2 0.252095 0.906859 0.525949 11.00000 -1.20000
AFIX 0
C5 1 0.303827 0.789137 0.628246 11.00000 0.07274 0.03605 =
0.06765 0.00162 0.00953 -0.00480
AFIX 43
H5 2 0.345075 0.826185 0.689899 11.00000 -1.20000
AFIX 0
C6 1 0.299959 0.686152 0.639589 11.00000 0.04171 0.03525 =
0.04468 0.00154 0.01425 -0.00183
C7 1 0.360487 0.646555 0.749303 11.00000 0.04455 0.03784 =
0.04258 -0.00545 0.00669 -0.00266
AFIX 43
H7 2 0.401718 0.692082 0.801615 11.00000 -1.20000
AFIX 0
C8 1 0.433518 0.529664 0.893162 11.00000 0.04148 0.03592 =
0.03336 -0.00044 0.00847 -0.00177
C9 1 0.531384 0.582248 0.946464 11.00000 0.04911 0.03577 =
0.04158 0.00806 0.01087 -0.00819
AFIX 43
H9 2 0.553630 0.637402 0.910344 11.00000 -1.20000
AFIX 0
C10 1 0.595952 0.553124 1.052886 11.00000 0.04518 0.04026 =
0.03955 0.00047 0.00676 -0.01261
AFIX 43
H10 2 0.660230 0.589988 1.088557 11.00000 -1.20000
AFIX 0
N2 4 0.212422 0.409810 0.353095 11.00000 0.06884 0.04325 =
0.05529 -0.00832 0.02437 -0.00163
C11 1 0.153706 0.458096 0.241864 11.00000 0.06136 0.06787 =
0.06546 -0.00226 0.01364 0.01782
AFIX 23
H11A 2 0.195358 0.518079 0.232368 11.00000 -1.20000
H11B 2 0.076908 0.477601 0.246096 11.00000 -1.20000
AFIX 0
C12 1 0.144609 0.392189 0.135676 11.00000 0.09401 0.11253 =
0.05985 -0.01255 0.00666 0.01024
AFIX 137
H12A 2 0.106666 0.428237 0.068169 11.00000 -1.50000
H12B 2 0.101226 0.333556 0.142833 11.00000 -1.50000
H12C 2 0.220244 0.373539 0.129589 11.00000 -1.50000
AFIX 0
C13 1 0.155711 0.318872 0.384767 11.00000 0.10190 0.05545 =
0.07560 -0.00955 0.01301 -0.01411
AFIX 23
H13A 2 0.152196 0.269200 0.325422 11.00000 -1.20000
H13B 2 0.202858 0.292250 0.455665 11.00000 -1.20000
AFIX 0
C14 1 0.039432 0.335618 0.399799 11.00000 0.06338 0.10268 =
0.12310 -0.00758 0.03103 -0.03071
AFIX 137
H14A 2 -0.009863 0.356026 0.328064 11.00000 -1.50000
H14B 2 0.041376 0.386598 0.456219 11.00000 -1.50000
H14C 2 0.010573 0.275206 0.424967 11.00000 -1.50000
AFIX 0
C15 1 0.339942 0.389033 0.362307 11.00000 0.08385 0.07343 =
0.05264 -0.00631 0.02119 0.02493
AFIX 23
H15A 2 0.373086 0.358910 0.436289 11.00000 -1.20000
H15B 2 0.346897 0.341748 0.303305 11.00000 -1.20000
AFIX 0
C16 1 0.405954 0.479835 0.349764 11.00000 0.08072 0.11769 =
0.11583 -0.00797 0.05045 -0.00302
AFIX 137
H16A 2 0.389363 0.499031 0.270413 11.00000 -1.50000
H16B 2 0.486673 0.466640 0.376430 11.00000 -1.50000
H16C 2 0.384566 0.532625 0.394328 11.00000 -1.50000
AFIX 0
H2 2 0.217009 0.461221 0.409871 11.00000 0.05395
HKLF 4
REM hai71_a.res in P2(1)/c
REM R1 = 0.0525 for 2836 Fo > 4sig(Fo) and 0.0743 for all 3814 data
REM 206 parameters refined using 0 restraints
END
WGHT 0.0815 0.7183
REM Highest difference peak 0.932, deepest hole -0.388, 1-sigma level 0.096
Q1 1 0.3602 0.4523 0.7124 11.00000 0.05 0.93
Q2 1 0.2703 0.3802 0.6811 11.00000 0.05 0.93
Q3 1 0.1806 0.4509 0.6545 11.00000 0.05 0.91
Q4 1 0.2596 0.5238 0.6866 11.00000 0.05 0.80
Q5 1 0.2918 0.3168 0.6470 11.00000 0.05 0.67
Q6 1 0.0708 0.3508 0.3158 11.00000 0.05 0.61
Q7 1 0.2635 0.3475 0.3447 11.00000 0.05 0.57
Q8 1 0.3417 0.5149 0.7201 11.00000 0.05 0.55
Q9 1 0.3649 0.3895 0.6866 11.00000 0.05 0.55
Q10 1 0.1172 0.4857 0.7518 11.00000 0.05 0.48
Q11 1 0.4376 0.4044 0.7219 11.00000 0.05 0.41
Q12 1 0.4717 0.3302 0.6991 11.00000 0.05 0.38
Q13 1 0.3746 0.2480 0.6677 11.00000 0.05 0.37
Q14 1 0.1545 0.4035 0.3206 11.00000 0.05 0.37
Q15 1 0.2731 0.6518 0.6980 11.00000 0.05 0.36
;
_shelx_res_checksum 23118
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.26755(4) 0.45138(3) 0.68426(4) 0.0407(2) Uani d 1 . .
Cl Cl1 0.37732(10) 0.32105(8) 0.66656(10) 0.0572(3) Uani d 1 . .
O O1 0.2337(3) 0.5315(2) 0.5445(2) 0.0478(7) Uani d 1 . .
N N1 0.3640(3) 0.5558(2) 0.7831(3) 0.0356(7) Uani d 1 . .
C C1 0.2399(3) 0.6292(3) 0.5442(3) 0.0389(9) Uani d 1 . .
Cl Cl2 0.11116(10) 0.41690(10) 0.74634(14) 0.0734(4) Uani d 1 . .
C C2 0.1859(4) 0.6806(3) 0.4441(4) 0.0495(10) Uani d 1 . .
H H2A 0.146066 0.645011 0.380496 0.059 Uiso calc 1 . .
C C3 0.1907(4) 0.7823(4) 0.4379(4) 0.0577(12) Uani d 1 . .
H H3 0.153834 0.814314 0.370471 0.069 Uiso calc 1 . .
C C4 0.2495(4) 0.8379(4) 0.5303(4) 0.0619(13) Uani d 1 . .
H H4 0.252095 0.906859 0.525949 0.074 Uiso calc 1 . .
C C5 0.3038(4) 0.7891(3) 0.6282(4) 0.0600(13) Uani d 1 . .
H H5 0.345075 0.826185 0.689899 0.072 Uiso calc 1 . .
C C6 0.3000(3) 0.6862(3) 0.6396(3) 0.0399(9) Uani d 1 . .
C C7 0.3605(3) 0.6466(3) 0.7493(3) 0.0423(9) Uani d 1 . .
H H7 0.401718 0.692082 0.801615 0.051 Uiso calc 1 . .
C C8 0.4335(3) 0.5297(3) 0.8932(3) 0.0370(8) Uani d 1 . .
C C9 0.5314(3) 0.5822(3) 0.9465(3) 0.0421(9) Uani d 1 . .
H H9 0.553630 0.637402 0.910344 0.051 Uiso calc 1 . .
C C10 0.5960(4) 0.5531(3) 1.0529(4) 0.0422(9) Uani d 1 . .
H H10 0.660230 0.589988 1.088557 0.051 Uiso calc 1 . .
N N2 0.2124(3) 0.4098(3) 0.3531(3) 0.0542(9) Uani d 1 . .
C C11 0.1537(5) 0.4581(4) 0.2419(5) 0.0652(14) Uani d 1 . .
H H11A 0.195358 0.518079 0.232368 0.078 Uiso calc 1 . .
H H11B 0.076908 0.477601 0.246096 0.078 Uiso calc 1 . .
C C12 0.1446(6) 0.3922(5) 0.1357(5) 0.0908(19) Uani d 1 . .
H H12A 0.106666 0.428237 0.068169 0.136 Uiso calc 1 . .
H H12B 0.101226 0.333556 0.142833 0.136 Uiso calc 1 . .
H H12C 0.220244 0.373539 0.129589 0.136 Uiso calc 1 . .
C C13 0.1557(5) 0.3189(4) 0.3848(5) 0.0790(16) Uani d 1 . .
H H13A 0.152196 0.269200 0.325422 0.095 Uiso calc 1 . .
H H13B 0.202858 0.292250 0.455665 0.095 Uiso calc 1 . .
C C14 0.0394(5) 0.3356(5) 0.3998(6) 0.095(2) Uani d 1 . .
H H14A -0.009863 0.356026 0.328064 0.142 Uiso calc 1 . .
H H14B 0.041376 0.386598 0.456219 0.142 Uiso calc 1 . .
H H14C 0.010573 0.275206 0.424967 0.142 Uiso calc 1 . .
C C15 0.3399(5) 0.3890(4) 0.3623(4) 0.0692(14) Uani d 1 . .
H H15A 0.373086 0.358910 0.436289 0.083 Uiso calc 1 . .
H H15B 0.346897 0.341748 0.303305 0.083 Uiso calc 1 . .
C C16 0.4060(6) 0.4798(6) 0.3498(6) 0.100(2) Uani d 1 . .
H H16A 0.389363 0.499031 0.270413 0.150 Uiso calc 1 . .
H H16B 0.486673 0.466640 0.376430 0.150 Uiso calc 1 . .
H H16C 0.384566 0.532625 0.394328 0.150 Uiso calc 1 . .
H H2 0.217(4) 0.461(3) 0.410(4) 0.054(13) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.0438(3) 0.0306(3) 0.0447(3) -0.00034(18) 0.0046(2) 0.00142(17)
Cl1 0.0699(8) 0.0381(6) 0.0628(7) 0.0139(5) 0.0142(6) 0.0004(5)
O1 0.0635(19) 0.0363(15) 0.0399(16) 0.0023(13) 0.0055(13) -0.0005(11)
N1 0.0391(17) 0.0307(17) 0.0368(17) -0.0030(13) 0.0089(14) 0.0018(12)
C1 0.040(2) 0.037(2) 0.040(2) 0.0022(16) 0.0120(17) 0.0023(16)
Cl2 0.0423(6) 0.0692(8) 0.1099(11) 0.0044(6) 0.0208(6) 0.0289(7)
C2 0.053(3) 0.051(3) 0.043(2) 0.005(2) 0.0069(19) 0.0054(18)
C3 0.062(3) 0.056(3) 0.056(3) 0.013(2) 0.015(2) 0.021(2)
C4 0.079(3) 0.038(2) 0.067(3) 0.002(2) 0.013(3) 0.013(2)
C5 0.073(3) 0.036(2) 0.068(3) -0.005(2) 0.010(3) 0.002(2)
C6 0.042(2) 0.035(2) 0.045(2) -0.0018(16) 0.0143(18) 0.0015(16)
C7 0.045(2) 0.038(2) 0.043(2) -0.0027(17) 0.0067(17) -0.0054(17)
C8 0.041(2) 0.036(2) 0.033(2) -0.0018(16) 0.0085(16) -0.0004(15)
C9 0.049(2) 0.036(2) 0.042(2) -0.0082(17) 0.0109(18) 0.0081(16)
C10 0.045(2) 0.040(2) 0.040(2) -0.0126(17) 0.0068(17) 0.0005(16)
N2 0.069(3) 0.043(2) 0.055(2) -0.0016(18) 0.0244(19) -0.0083(18)
C11 0.061(3) 0.068(3) 0.065(3) 0.018(2) 0.014(2) -0.002(2)
C12 0.094(4) 0.113(5) 0.060(4) 0.010(4) 0.007(3) -0.013(3)
C13 0.102(4) 0.055(3) 0.076(4) -0.014(3) 0.013(3) -0.010(3)
C14 0.063(4) 0.103(5) 0.123(6) -0.031(3) 0.031(4) -0.008(4)
C15 0.084(4) 0.073(4) 0.053(3) 0.025(3) 0.021(3) -0.006(2)
C16 0.081(4) 0.118(6) 0.116(6) -0.003(4) 0.050(4) -0.008(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 Zn1 Cl1 . . 111.00(9) ?
O1 Zn1 N1 . . 95.27(12) ?
O1 Zn1 Cl2 . . 112.58(10) ?
N1 Zn1 Cl1 . . 109.60(9) ?
N1 Zn1 Cl2 . . 111.06(10) ?
Cl2 Zn1 Cl1 . . 115.51(5) ?
C1 O1 Zn1 . . 123.6(2) ?
C7 N1 Zn1 . . 120.5(3) ?
C7 N1 C8 . . 119.6(3) ?
C8 N1 Zn1 . . 119.9(2) ?
O1 C1 C2 . . 118.7(3) ?
O1 C1 C6 . . 123.6(3) ?
C2 C1 C6 . . 117.6(4) ?
C1 C2 H2A . . 119.3 ?
C3 C2 C1 . . 121.4(4) ?
C3 C2 H2A . . 119.3 ?
C2 C3 H3 . . 119.4 ?
C2 C3 C4 . . 121.1(4) ?
C4 C3 H3 . . 119.4 ?
C3 C4 H4 . . 120.8 ?
C5 C4 C3 . . 118.4(4) ?
C5 C4 H4 . . 120.8 ?
C4 C5 H5 . . 118.6 ?
C4 C5 C6 . . 122.8(4) ?
C6 C5 H5 . . 118.6 ?
C1 C6 C7 . . 125.6(3) ?
C5 C6 C1 . . 118.7(4) ?
C5 C6 C7 . . 115.8(4) ?
N1 C7 C6 . . 127.6(4) ?
N1 C7 H7 . . 116.2 ?
C6 C7 H7 . . 116.2 ?
C9 C8 N1 . . 122.9(3) ?
C10 C8 N1 3_667 . 118.4(3) ?
C10 C8 C9 3_667 . 118.7(3) ?
C8 C9 H9 . . 119.8 ?
C10 C9 C8 . . 120.4(4) ?
C10 C9 H9 . . 119.8 ?
C8 C10 C9 3_667 . 120.9(4) ?
C8 C10 H10 3_667 . 119.5 ?
C9 C10 H10 . . 119.5 ?
C11 N2 C15 . . 113.0(4) ?
C11 N2 H2 . . 105(3) ?
C13 N2 C11 . . 115.9(4) ?
C13 N2 C15 . . 109.8(4) ?
C13 N2 H2 . . 111(3) ?
C15 N2 H2 . . 101(3) ?
N2 C11 H11A . . 108.7 ?
N2 C11 H11B . . 108.7 ?
N2 C11 C12 . . 114.4(4) ?
H11A C11 H11B . . 107.6 ?
C12 C11 H11A . . 108.7 ?
C12 C11 H11B . . 108.7 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C13 H13A . . 108.7 ?
N2 C13 H13B . . 108.7 ?
H13A C13 H13B . . 107.6 ?
C14 C13 N2 . . 114.2(5) ?
C14 C13 H13A . . 108.7 ?
C14 C13 H13B . . 108.7 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N2 C15 H15A . . 109.0 ?
N2 C15 H15B . . 109.0 ?
H15A C15 H15B . . 107.8 ?
C16 C15 N2 . . 112.9(5) ?
C16 C15 H15A . . 109.0 ?
C16 C15 H15B . . 109.0 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 Cl1 . 2.2327(11) ?
Zn1 O1 . 1.952(3) ?
Zn1 N1 . 2.015(3) ?
Zn1 Cl2 . 2.2248(13) ?
O1 C1 . 1.316(4) ?
N1 C7 . 1.284(5) ?
N1 C8 . 1.427(5) ?
C1 C2 . 1.403(5) ?
C1 C6 . 1.422(5) ?
C2 H2A . 0.9300 ?
C2 C3 . 1.372(6) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.383(7) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.367(6) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.394(6) ?
C6 C7 . 1.444(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.388(5) ?
C8 C10 3_667 1.376(5) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.382(5) ?
C10 C8 3_667 1.376(5) ?
C10 H10 . 0.9300 ?
N2 C11 . 1.499(6) ?
N2 C13 . 1.492(7) ?
N2 C15 . 1.531(6) ?
N2 H2 . 0.96(5) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 C12 . 1.534(8) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C13 C14 . 1.465(8) ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C15 C16 . 1.483(9) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
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
N2 H2 O1 1_555 1_555 1_555 0.96(4) 1.84(4) 2.782(4) 165(4) y
C9 H9 Cl1 1_555 1_555 2_656 0.93 2.83 3.752(4) 171 y
C11 H11 Cl2 1_555 1_555 3_566 0.97 2.68 3.625(6) 164 y
C13 H13 Cl2 1_555 1_555 4_565 0.97 2.68 3.562(6) 151 y
C15 H15A Cl1 1_555 1_555 1_555 0.97 2.80 3.684(5) 152 y
C15 H15B Cl1 1_555 1_555 4_565 0.97 2.81 3.769(5) 169 y
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 O1 C1 C2 . . . . -163.5(3) ?
Zn1 O1 C1 C6 . . . . 17.6(5) ?
Zn1 N1 C7 C6 . . . . -5.5(6) ?
Zn1 N1 C8 C9 . . . . 154.8(3) ?
Zn1 N1 C8 C10 . . . 3_667 -23.2(5) ?
O1 C1 C2 C3 . . . . -179.0(4) ?
O1 C1 C6 C5 . . . . 178.0(4) ?
O1 C1 C6 C7 . . . . -1.0(6) ?
N1 C8 C9 C10 . . . . -179.5(4) ?
C1 C2 C3 C4 . . . . 0.3(7) ?
C1 C6 C7 N1 . . . . -5.5(7) ?
C2 C1 C6 C5 . . . . -1.0(6) ?
C2 C1 C6 C7 . . . . -180.0(4) ?
C2 C3 C4 C5 . . . . 0.5(7) ?
C3 C4 C5 C6 . . . . -1.6(8) ?
C4 C5 C6 C1 . . . . 1.9(7) ?
C4 C5 C6 C7 . . . . -179.1(5) ?
C5 C6 C7 N1 . . . . 175.5(4) ?
C6 C1 C2 C3 . . . . 0.0(6) ?
C7 N1 C8 C9 . . . . -27.6(6) ?
C7 N1 C8 C10 . . . 3_667 154.5(4) ?
C8 N1 C7 C6 . . . . 176.9(4) ?
C8 C9 C10 C8 . . . 3_667 1.6(7) ?
C10 C8 C9 C10 3_667 . . . -1.6(7) ?
C11 N2 C13 C14 . . . . -61.3(6) ?
C11 N2 C15 C16 . . . . 57.8(6) ?
C13 N2 C11 C12 . . . . -61.6(6) ?
C13 N2 C15 C16 . . . . -171.1(5) ?
C15 N2 C11 C12 . . . . 66.4(6) ?
C15 N2 C13 C14 . . . . 169.1(5) ?