#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:01:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312598.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_2312598
loop_
_publ_author_name
'Zhang, Zheng'
'Zhao, Lei'
'Yu, Hai Yan'
'Zhang, Hong Tao'
_publ_section_title
;
2D coordination polymers of cadmium(II) and zinc(II) derived from
N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis,
structures, spectroscopic properties and influence of metal-ion size.
;
_journal_coeditor_code OP3031
_journal_issue 10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624008003
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Zn (C14 H6 N2 O8) (H2 O)2], H2 O'
_chemical_formula_moiety 'C14 H10 N2 O10 Zn, H2 O'
_chemical_formula_sum 'C14 H12 N2 O11 Zn'
_chemical_formula_weight 449.63
_chemical_name_systematic
;Poly[[tetraaqua[\m~4~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato-\k^4^O,O':O'',O''']
[\m~2~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato-\k^2^O:O']dizinc(II)]
dihydrate]
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 94.409(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.7680(12)
_cell_length_b 5.0511(5)
_cell_length_c 29.334(3)
_cell_measurement_reflns_used 2916
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 26.39
_cell_measurement_theta_min 2.71
_cell_volume 1590.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0614
_diffrn_reflns_av_unetI/netI 0.0671
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 34
_diffrn_reflns_limit_l_min -37
_diffrn_reflns_number 13203
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.568
_diffrn_reflns_theta_min 1.970
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 1.616
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.5798
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.877
_exptl_crystal_description needle
_exptl_crystal_F_000 912
_exptl_crystal_size_max 0.440
_exptl_crystal_size_mid 0.070
_exptl_crystal_size_min 0.018
_refine_diff_density_max 0.796
_refine_diff_density_min -0.411
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.014
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 253
_refine_ls_number_reflns 3664
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.014
_refine_ls_R_factor_all 0.0748
_refine_ls_R_factor_gt 0.0433
_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^)+(0.0543P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1008
_refine_ls_wR_factor_ref 0.1152
_reflns_number_gt 2458
_reflns_number_total 3664
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file op3031sup1.cif
_cod_data_source_block 2
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2312598
_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 0.537
_shelx_estimated_absorpt_t_max 0.972
_shelx_hkl_file
;
-1 0 0 6.50 1.30
-1 0 0 5.20 1.30
-2 0 0 9999.00 473.15
-2 0 0 9480.15 473.25
-3 0 0 3.70 2.60
-3 0 0 1.70 1.80
-3 0 0 3.30 2.30
4 0 0 909.31 46.00
-4 0 0 718.13 44.60
-4 0 0 946.81 45.90
5 0 0 0.40 3.20
-5 0 0 14.50 4.20
-5 0 0 4.20 3.40
6 0 0 51.29 8.60
-6 0 0 48.90 7.70
-6 0 0 42.00 7.00
-7 0 0 -0.80 3.10
7 0 0 -8.60 3.60
-7 0 0 -0.10 3.10
8 0 0 30.90 8.70
-8 0 0 10.00 4.80
-8 0 0 19.20 6.20
-9 0 0 -3.90 4.00
9 0 0 -6.10 5.70
-9 0 0 -3.60 2.90
-10 0 0 175.08 17.80
10 0 0 173.88 21.20
-11 0 0 -5.70 6.30
11 0 0 -0.60 7.00
-12 0 0 189.48 23.90
12 0 0 199.98 23.10
-13 0 0 2.80 7.50
13 0 0 -1.80 8.10
0 -1 0 0.40 1.20
0 1 0 1.80 1.20
0 1 0 1.20 1.40
-1 -1 0 1403.76 66.89
-1 -1 0 1322.27 67.59
-1 1 0 1319.67 67.59
-1 1 0 1374.06 67.19
-2 -1 0 691.13 35.00
-2 -1 0 666.53 35.40
-2 1 0 664.83 35.70
-2 1 0 681.43 35.20
2 1 0 701.33 35.90
-3 -1 0 18.00 3.40
-3 -1 0 12.20 3.70
3 1 0 22.40 4.60
-3 1 0 14.60 3.20
-3 1 0 25.60 3.70
-3 1 0 16.90 3.90
-4 -1 0 10.40 3.70
-4 -1 0 3.10 2.50
-4 1 0 1.80 2.60
-4 1 0 3.90 2.10
4 1 0 -0.70 3.00
-4 1 0 2.40 2.90
-5 -1 0 45.40 6.60
-5 -1 0 55.99 7.80
-5 1 0 51.69 7.50
-5 1 0 57.99 5.80
5 1 0 49.40 8.10
-5 1 0 44.60 7.30
-6 -1 0 473.85 28.60
-6 -1 0 467.25 28.70
-6 1 0 511.95 30.00
6 1 0 486.05 30.00
-6 1 0 464.65 27.30
-6 1 0 424.56 29.30
-7 -1 0 140.39 13.90
-7 -1 0 132.99 12.10
-7 1 0 82.39 12.30
-7 1 0 116.99 10.60
7 1 0 137.59 13.60
-7 1 0 132.19 13.20
-8 -1 0 40.50 8.50
-8 -1 0 59.89 10.90
8 1 0 49.99 9.90
-8 1 0 32.10 6.80
-8 1 0 83.09 12.40
-9 -1 0 40.90 9.30
9 -1 0 54.59 11.40
-9 -1 0 44.10 10.10
-9 1 0 45.20 10.60
9 1 0 43.00 10.60
10 -1 0 108.49 15.80
-10 -1 0 114.69 15.20
-10 -1 0 88.69 14.30
-10 1 0 83.69 14.30
10 1 0 58.89 14.80
11 -1 0 70.39 14.20
-11 -1 0 81.29 13.70
11 1 0 77.19 16.20
-11 1 0 90.59 15.10
12 -1 0 1.30 8.30
-12 -1 0 6.10 7.60
12 1 0 -7.10 9.90
-12 1 0 3.00 7.30
13 -1 0 40.30 13.50
-13 -1 0 35.20 12.10
13 1 0 2.30 12.50
-13 1 0 26.30 10.90
0 -2 0 2256.37 111.29
0 2 0 2268.67 111.69
0 2 0 2222.18 112.89
-1 -2 0 3.10 2.10
-1 2 0 -1.40 1.60
-1 2 0 1.80 2.20
-1 2 0 -1.60 1.70
1 2 0 -0.70 2.30
1 2 0 -1.10 1.90
-2 -2 0 183.58 13.10
-2 -2 0 188.58 11.90
-2 2 0 195.88 12.40
-2 2 0 194.78 13.10
-3 -2 0 205.38 14.20
-3 -2 0 202.18 13.00
-3 2 0 184.18 13.80
-3 2 0 190.78 13.80
3 2 0 206.08 14.20
-3 2 0 227.48 13.90
-4 -2 0 2.80 2.60
-4 -2 0 10.80 5.10
4 2 0 1.70 3.80
-4 2 0 5.40 3.40
-4 2 0 -2.50 2.30
-4 2 0 0.10 2.00
-5 -2 0 731.03 41.80
-5 -2 0 780.02 43.00
-5 2 0 784.22 43.20
-5 2 0 769.72 43.80
-5 2 0 780.62 42.40
5 2 0 771.92 43.90
-6 -2 0 35.80 6.40
-6 -2 0 24.20 6.90
-6 2 0 15.20 5.20
-6 2 0 24.00 6.60
6 2 0 11.00 5.10
-6 2 0 18.80 5.00
-7 -2 0 141.89 15.10
-7 -2 0 137.29 13.00
-7 2 0 158.28 12.80
-7 2 0 112.69 13.10
7 2 0 127.59 14.10
-7 2 0 158.28 14.50
-8 -2 0 53.99 10.80
-8 -2 0 33.90 7.20
-8 2 0 28.60 8.00
-8 2 0 36.80 7.40
8 2 0 19.80 7.90
-8 2 0 36.30 9.20
-9 -2 0 47.50 11.30
-9 -2 0 43.20 9.10
-9 2 0 23.20 8.70
-9 2 0 33.40 10.40
-9 2 0 30.30 7.30
9 2 0 18.60 9.40
10 -2 0 17.20 9.00
-10 -2 0 24.50 8.10
-10 -2 0 23.80 11.20
-10 2 0 26.40 10.10
10 2 0 30.80 12.10
-10 2 0 22.50 7.50
-11 -2 0 16.30 7.80
-11 -2 0 36.60 15.70
11 -2 0 19.90 10.90
11 2 0 35.60 13.30
-11 2 0 15.80 10.00
-12 -2 0 25.90 10.80
12 -2 0 -3.80 9.00
12 2 0 7.00 13.70
-12 2 0 10.00 10.40
-13 -2 0 14.40 9.50
13 -2 0 11.70 12.00
13 2 0 8.70 16.20
-13 2 0 10.60 12.30
0 -3 0 -2.10 2.40
0 3 0 1.70 3.30
0 3 0 -2.50 2.20
1 -3 0 52.29 6.50
-1 -3 0 57.49 6.60
1 3 0 58.09 7.30
-1 3 0 55.19 6.20
-1 3 0 39.60 7.20
1 3 0 47.80 7.70
-2 -3 0 468.35 26.70
-2 -3 0 503.65 29.50
-2 3 0 473.95 29.40
-2 3 0 502.35 27.80
2 3 0 489.35 28.50
-2 3 0 463.55 27.70
-3 -3 0 148.69 11.30
-3 -3 0 158.08 13.70
3 3 0 156.18 12.90
-3 3 0 160.88 13.30
-3 3 0 160.08 12.10
-4 -3 0 188.48 13.20
-4 -3 0 184.68 15.50
-4 3 0 179.48 14.30
-4 3 0 186.98 14.70
4 3 0 162.28 14.50
-4 3 0 179.48 13.80
-5 -3 0 69.19 8.20
-5 -3 0 48.80 9.30
-5 3 0 44.00 7.70
-5 3 0 28.50 6.40
5 3 0 41.90 8.30
-5 3 0 39.70 8.00
-6 -3 0 892.91 48.70
-6 -3 0 821.42 50.39
-6 3 0 903.21 51.59
-6 3 0 863.21 49.90
6 3 0 928.91 51.79
-7 -3 0 9.70 8.80
-7 -3 0 -0.60 4.30
-7 3 0 1.20 4.00
-7 3 0 -2.40 4.40
-7 3 0 -3.10 4.20
7 3 0 -2.10 5.50
-8 -3 0 143.39 18.50
-8 3 0 176.08 18.50
-8 3 0 182.18 16.70
8 3 0 186.78 20.10
-8 3 0 196.68 18.40
-9 -3 0 -0.70 9.50
-9 3 0 2.20 7.50
-9 3 0 2.40 5.60
9 3 0 -9.40 6.70
-9 3 0 1.70 7.90
-10 -3 0 106.59 19.90
-10 3 0 137.79 20.70
10 3 0 120.59 19.60
-10 3 0 96.39 17.20
-11 -3 0 10.20 14.20
11 -3 0 4.80 8.50
11 3 0 16.40 12.70
-11 3 0 0.30 10.10
12 -3 0 -5.00 9.40
12 3 0 3.10 14.90
-12 3 0 -6.20 10.90
0 4 0 1698.83 90.79
1 4 0 0.70 4.20
-1 4 0 -3.20 4.40
1 4 0 4.70 4.50
-2 -4 0 215.08 18.90
2 -4 0 239.28 16.90
-2 4 0 221.38 18.90
2 4 0 265.27 17.90
-3 -4 0 32.20 9.00
-3 4 0 45.10 9.00
3 4 0 33.80 7.40
-4 -4 0 141.89 15.50
-4 4 0 150.08 15.20
4 4 0 151.68 14.20
-4 4 0 142.69 13.80
-5 -4 0 155.48 17.00
-5 4 0 162.28 15.30
-5 4 0 156.68 15.40
-6 -4 0 4.80 9.50
-6 4 0 13.90 7.00
-6 4 0 10.70 6.60
6 4 0 3.00 6.40
-7 -4 0 87.59 16.40
7 4 0 86.19 15.00
-7 4 0 95.39 14.40
-7 4 0 105.99 14.30
-8 -4 0 3.10 12.30
8 4 0 4.00 9.40
-8 4 0 4.40 7.60
-8 4 0 -3.30 7.90
-9 -4 0 54.59 17.30
9 4 0 44.60 14.30
-9 4 0 41.60 12.90
-9 4 0 35.40 10.10
-10 -4 0 -3.20 15.70
10 4 0 -0.40 12.20
-10 4 0 -0.80 11.90
-11 -4 0 8.60 21.00
-11 4 0 -7.50 11.90
11 4 0 9.20 15.20
0 5 0 3.00 6.80
-1 -5 0 446.86 30.10
-1 5 0 365.46 29.60
-2 -5 0 -7.50 7.80
-2 5 0 -0.60 7.10
-3 -5 0 151.88 19.60
-3 5 0 193.58 18.90
-4 -5 0 4.00 9.70
-4 5 0 -2.80 6.20
-5 -5 0 45.40 14.80
-5 5 0 44.30 12.30
-6 -5 0 18.10 13.30
-6 5 0 27.70 10.10
-7 -5 0 -8.10 12.80
-7 5 0 -2.70 7.30
-8 -5 0 2.10 16.50
-8 5 0 1.30 8.60
-9 -5 0 32.20 17.50
0 -6 0 147.09 20.00
-1 -6 0 16.50 9.70
-1 6 0 16.00 11.20
-2 -6 0 54.99 16.00
-2 6 0 47.50 14.30
-3 -6 0 18.90 15.70
-3 6 0 34.40 14.10
-4 -6 0 15.40 14.80
-4 6 0 5.90 11.70
-5 -6 0 23.30 17.60
-5 6 0 23.50 12.90
-14 0 1 -5.00 8.40
13 0 -1 -3.40 9.00
-13 0 1 6.50 7.90
-12 0 1 -9.30 4.80
12 0 -1 -2.70 8.40
-11 0 1 20.70 8.40
-11 0 1 17.20 7.20
11 0 -1 7.10 8.40
-10 0 1 5.30 5.90
-10 0 1 -1.60 4.80
10 0 -1 -1.80 6.00
-9 0 1 134.09 13.90
9 0 -1 145.49 16.10
-9 0 1 186.98 17.10
-8 0 1 5.10 4.60
8 0 -1 -8.80 3.80
-8 0 1 4.90 4.60
7 0 -1 115.69 12.80
-7 0 1 114.99 12.30
-7 0 1 135.69 12.10
-6 0 1 1.20 3.00
-6 0 1 3.00 3.70
6 0 -1 0.80 3.70
-5 0 1 1825.52 89.59
5 0 -1 1731.73 89.99
-5 0 1 1676.13 89.59
4 0 -1 1.80 3.00
-4 0 1 1.10 2.30
-4 0 1 -0.70 2.50
-3 0 1 414.06 24.00
3 0 -1 432.36 24.50
-3 0 1 460.85 24.70
2 0 -1 0.70 1.90
-2 0 1 0.40 1.50
-2 0 1 3.10 2.30
-1 0 1 58.39 3.80
-1 0 1 44.70 3.40
1 0 -1 45.60 3.40
-1 0 -1 297.67 15.50
-1 0 -1 294.37 15.50
-2 0 -1 4.70 1.90
-2 0 -1 1.10 1.50
-2 0 -1 -1.50 1.60
-3 0 -1 2160.78 108.89
-3 0 -1 2264.87 108.39
-3 0 -1 2121.79 109.09
-4 0 -1 -1.40 2.10
-4 0 -1 0.50 2.60
-4 0 -1 0.40 2.40
-5 0 -1 4300.57 216.68
-5 0 -1 4483.65 217.98
-6 0 -1 2.50 3.10
-6 0 -1 0.40 2.60
6 0 1 -0.30 3.30
-7 0 -1 339.57 20.80
7 0 1 292.57 22.20
-7 0 -1 286.17 21.50
8 0 1 -2.60 4.20
-8 0 -1 4.70 3.90
-8 0 -1 3.60 4.30
-9 0 -1 176.48 17.80
-9 0 -1 212.58 16.90
9 0 1 224.68 19.90
-10 0 -1 -5.10 4.00
10 0 1 -3.10 5.30
-10 0 -1 -2.60 4.30
-11 0 -1 25.10 8.80
11 0 1 29.00 11.30
-12 0 -1 0.30 7.60
12 0 1 -11.50 6.60
13 0 1 -2.50 7.80
-13 0 -1 4.20 7.80
-13 -1 1 4.10 8.60
13 -1 -1 9.60 10.50
-13 1 1 1.50 8.70
13 1 -1 1.30 13.30
-12 -1 1 37.90 12.40
12 -1 -1 53.09 13.20
-12 1 1 27.70 10.80
12 1 -1 48.50 15.50
11 -1 -1 52.09 13.30
-11 -1 1 47.30 11.60
-11 -1 1 32.90 10.50
-11 1 1 40.40 11.10
11 1 -1 12.40 11.40
-10 -1 1 -6.10 6.30
-10 -1 1 3.70 5.50
10 -1 -1 10.70 8.40
10 1 -1 -4.80 8.40
-10 1 1 3.80 6.40
-10 1 1 4.90 5.20
-9 -1 1 20.60 8.10
-9 -1 1 23.90 7.50
9 -1 -1 12.90 7.10
-9 1 1 22.50 6.40
9 1 -1 29.60 9.80
-9 1 1 16.50 7.50
8 -1 -1 71.19 11.60
-8 -1 1 68.69 10.50
-8 -1 1 56.59 11.30
-8 1 1 76.59 10.30
-8 1 1 65.19 11.30
8 1 -1 50.39 10.50
-7 -1 1 -0.90 2.80
-7 -1 1 4.10 5.60
-7 1 1 -3.40 3.00
7 1 -1 -3.10 4.60
-7 1 1 1.80 3.10
-6 -1 1 1262.07 67.59
-6 -1 1 1287.47 67.49
6 1 -1 1269.67 68.79
-6 1 1 1224.98 68.19
-6 1 1 1312.77 69.09
-6 1 1 1272.37 66.49
-5 -1 1 38.30 6.50
-5 -1 1 34.70 5.70
-5 1 1 28.80 6.00
5 1 -1 29.50 6.70
-5 1 1 31.70 5.40
-5 1 1 37.90 6.90
-4 -1 1 792.02 41.90
-4 -1 1 754.52 41.50
4 1 -1 737.73 42.50
-4 1 1 799.02 42.30
-4 1 1 801.72 42.80
-4 1 1 803.72 41.30
-3 -1 1 192.48 12.10
-3 -1 1 201.38 12.90
-3 1 1 194.78 12.60
-3 1 1 205.78 13.40
3 1 -1 185.98 13.10
-3 1 1 190.48 12.10
-2 -1 1 1253.37 63.29
-2 -1 1 1289.57 64.09
2 1 -1 1252.97 64.39
-2 1 1 1321.77 64.49
-2 1 1 1262.87 63.79
-2 1 1 1248.68 63.59
-1 -1 1 353.16 19.20
-1 -1 1 348.47 18.10
-1 1 1 343.47 18.30
1 1 -1 346.27 19.20
-1 1 1 365.96 19.30
-1 1 1 357.86 19.10
0 -1 -1 0.10 1.40
0 1 -1 0.10 0.80
0 1 1 -0.60 1.60
0 1 -1 -1.80 1.50
0 1 1 2.60 1.10
-1 -1 -1 514.35 26.40
-1 1 -1 513.35 26.70
1 1 1 506.95 26.50
1 1 1 517.45 26.80
-1 1 -1 498.65 26.40
-2 -1 -1 29.80 4.50
-2 -1 -1 30.80 4.10
2 1 1 30.90 4.20
-2 1 -1 33.20 3.70
-2 1 -1 33.00 4.20
-2 1 -1 30.50 4.10
-3 -1 -1 282.07 17.20
-3 -1 -1 314.77 17.60
-3 1 -1 288.97 17.70
-3 1 -1 314.67 18.40
3 1 1 281.17 17.90
-4 -1 -1 1990.00 102.99
-4 -1 -1 2019.10 102.49
-4 1 -1 2110.09 104.19
4 1 1 2066.29 103.89
-4 1 -1 2051.79 103.69
-5 -1 -1 15.50 4.30
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1 -3 -8 99.69 10.40
1 3 -8 114.19 11.20
-1 3 8 106.69 10.70
0 -3 8 396.86 23.50
0 -3 -8 355.46 23.70
0 3 -8 350.66 24.10
0 3 8 352.66 23.60
1 -3 8 8.10 4.50
-1 -3 -8 2.20 4.30
-1 3 -8 2.00 3.70
1 3 8 1.80 3.40
-2 -3 -8 169.58 13.70
-2 3 -8 133.59 12.20
-2 3 -8 143.29 13.10
-2 3 -8 150.38 10.50
2 3 8 125.69 12.40
-3 -3 -8 5.70 5.10
-3 3 -8 7.90 4.90
3 3 8 4.90 3.60
-3 3 -8 -0.70 2.70
-3 3 -8 12.20 4.60
-4 -3 -8 330.17 24.30
-4 -3 -8 375.76 24.00
4 3 8 359.46 23.00
-4 3 -8 339.77 24.50
-4 3 -8 376.36 23.30
-5 -3 -8 18.50 6.90
-5 -3 -8 10.60 5.60
5 3 8 7.40 4.90
-5 3 -8 13.10 5.10
-5 3 -8 5.00 4.20
-5 3 -8 7.60 4.40
-6 -3 -8 241.08 19.00
-6 -3 -8 229.88 18.80
-6 3 -8 190.18 18.50
6 3 8 240.28 18.90
-6 3 -8 254.37 17.60
-6 3 -8 201.68 18.10
-7 -3 -8 3.50 5.40
-7 -3 -8 7.90 6.70
-7 3 -8 4.70 6.00
-7 3 -8 3.80 6.60
7 3 8 11.00 6.90
-8 -3 -8 1.30 5.60
-8 3 -8 -4.40 5.90
-8 3 -8 5.80 6.20
8 3 8 -3.70 6.80
-9 -3 -8 39.90 10.40
-9 3 -8 24.00 11.30
-9 3 -8 23.40 9.80
9 3 8 32.70 11.90
-10 -3 -8 -5.50 6.50
10 3 8 -5.20 9.00
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10 4 -8 9.50 14.80
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9 4 -8 4.80 12.50
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-8 4 8 54.19 14.70
8 4 -8 63.39 15.20
-7 -4 8 20.50 13.50
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7 4 -8 51.29 13.20
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-6 -4 8 8.50 10.10
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6 4 -8 5.10 7.40
-6 4 8 10.80 7.10
5 -4 -8 10.20 6.60
-5 -4 8 11.60 9.00
5 4 -8 2.60 7.00
-5 4 8 4.90 6.20
4 -4 -8 98.69 13.50
-4 -4 8 60.89 11.90
-4 4 8 100.89 13.90
4 4 -8 78.49 12.60
-3 -4 8 29.90 9.00
3 -4 -8 48.90 9.20
3 4 -8 49.90 10.00
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2 -4 -8 5.70 5.40
-2 -4 8 -7.10 5.90
-2 4 8 10.30 5.70
2 4 -8 6.90 5.90
-1 -4 8 195.68 17.90
1 -4 -8 206.28 17.30
1 4 -8 189.38 17.20
-1 4 8 176.38 16.50
0 -4 -8 -1.70 5.10
0 -4 8 2.20 6.80
0 4 8 9.30 5.40
0 4 -8 5.00 5.00
-1 -4 -8 105.29 13.30
1 -4 8 100.79 13.10
-1 4 -8 103.79 13.70
1 4 8 79.09 12.00
-2 -4 -8 42.90 9.40
2 4 8 55.79 10.10
-2 4 -8 24.50 7.90
-2 4 -8 36.00 8.10
-3 -4 -8 65.29 11.70
-3 -4 -8 62.89 10.20
-3 4 -8 61.39 10.80
-3 4 -8 61.49 10.10
-4 -4 -8 109.39 13.80
-4 -4 -8 81.99 12.10
-4 4 -8 75.49 11.40
-4 4 -8 91.99 13.20
-5 -4 -8 24.60 8.80
-5 -4 -8 32.10 9.10
-5 4 -8 29.00 8.20
-5 4 -8 40.80 9.90
-6 -4 -8 20.10 10.10
-6 4 -8 10.20 7.90
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-7 4 -8 1.60 6.90
-8 4 -8 5.10 9.40
-9 4 -8 -6.80 9.40
-10 4 -8 19.10 13.60
-8 -5 8 12.80 16.30
-8 5 8 6.90 10.30
8 5 -8 7.30 13.20
7 -5 -8 90.59 15.20
-7 -5 8 45.50 17.60
7 5 -8 83.69 17.80
-7 5 8 66.19 15.30
6 -5 -8 11.20 7.90
-6 -5 8 31.20 15.90
6 5 -8 13.70 10.80
-6 5 8 2.00 8.10
-5 -5 8 226.18 24.20
5 -5 -8 226.78 20.00
-5 5 8 184.38 21.10
5 5 -8 241.98 23.70
4 -5 -8 14.80 7.00
-4 -5 8 10.70 9.90
-4 5 8 8.20 8.90
4 5 -8 13.20 9.10
-3 -5 8 123.09 17.00
3 -5 -8 131.99 23.30
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3 5 -8 119.19 17.10
-2 -5 8 19.20 8.30
-2 5 8 11.40 6.80
2 5 -8 8.20 7.20
-1 -5 8 129.19 16.40
1 5 -8 141.29 17.60
-1 5 8 119.79 16.70
0 -5 8 46.70 9.80
0 5 8 44.90 11.00
1 -5 8 -0.90 5.50
1 5 8 7.70 6.60
2 -5 8 10.30 6.50
2 5 8 -5.50 5.30
-3 -5 -8 25.30 11.10
-3 5 -8 29.40 10.50
-4 -5 -8 1.80 10.60
-4 5 -8 18.20 9.20
-5 -5 -8 65.89 16.00
-5 5 -8 67.99 13.40
-6 -5 -8 47.20 15.50
-7 -5 -8 60.89 17.90
-5 -6 8 0.90 11.50
-5 6 8 -4.20 11.20
-4 -6 8 139.59 20.00
-4 6 8 90.09 18.40
-3 -6 8 28.00 12.30
-3 6 8 14.00 10.60
-2 -6 8 64.99 14.30
-2 6 8 51.39 12.60
-1 -6 8 29.70 11.00
-1 6 8 12.60 9.40
0 -6 8 10.50 7.70
0 6 8 1.50 7.20
1 -6 8 85.99 14.90
2 -6 8 13.10 9.00
-2 -6 -8 13.70 14.90
-3 -6 -8 32.80 14.60
-4 -6 -8 6.70 16.20
4 -6 8 26.40 10.00
-13 0 9 223.08 24.30
-13 0 9 221.78 23.70
13 0 -9 233.28 24.70
12 0 -9 -5.10 6.90
-12 0 9 -2.50 7.20
-12 0 9 0.70 6.80
-11 0 9 238.38 23.90
11 0 -9 275.37 24.70
-11 0 9 286.27 24.50
10 0 -9 2.50 6.30
-10 0 9 -5.50 5.60
-10 0 9 -5.50 5.40
9 0 -9 53.39 10.80
-9 0 9 53.49 11.10
-9 0 9 57.39 11.00
-8 0 9 -3.30 4.00
-8 0 9 -0.30 4.70
8 0 -9 3.60 5.90
7 0 -9 48.50 9.60
-7 0 9 60.89 9.60
-7 0 9 77.39 10.90
-6 0 9 1.10 3.10
-6 0 9 -3.30 3.30
6 0 -9 -1.20 3.40
5 0 -9 455.65 28.40
-5 0 9 496.25 29.30
-5 0 9 445.16 27.70
-4 0 9 1.20 2.30
4 0 -9 -4.10 2.80
-4 0 9 0.20 3.10
-3 0 9 570.64 34.20
-3 0 9 669.43 33.70
3 0 -9 589.64 33.50
2 0 -9 -3.70 1.80
-2 0 9 3.10 3.10
2 0 -9 -3.00 2.10
1 0 -9 2414.76 117.49
1 0 -9 2245.38 117.29
-1 0 9 2440.66 117.49
0 0 -9 0.70 1.60
0 0 -9 3.70 2.80
0 0 9 -1.40 1.40
1 0 9 618.34 30.90
-1 0 -9 618.94 33.10
-1 0 -9 622.74 33.40
-2 0 -9 -0.20 2.10
-2 0 -9 -2.70 2.20
-3 0 -9 1102.49 59.19
-3 0 -9 1162.18 59.59
-4 0 -9 6.60 3.60
-4 0 -9 3.20 3.10
-5 0 -9 398.96 25.50
-5 0 -9 391.36 25.30
-5 0 -9 397.46 20.80
-6 0 -9 -3.00 2.80
-6 0 -9 4.40 4.00
-7 0 -9 21.40 6.80
-7 0 -9 27.20 7.30
-8 0 -9 1.90 5.70
-8 0 -9 -1.10 5.00
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-9 0 -9 54.49 11.10
-10 0 -9 -1.60 6.10
-11 0 -9 16.50 8.70
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12 0 9 -5.60 11.30
-12 0 -9 0.00 6.30
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-13 0 -9 55.59 14.40
-13 -1 9 2.60 8.60
-13 -1 9 11.30 12.60
13 -1 -9 6.40 8.90
-13 1 9 3.20 8.30
13 1 -9 7.10 11.10
-13 1 9 0.60 9.40
-12 -1 9 133.99 19.20
12 -1 -9 163.08 20.90
-12 -1 9 161.28 21.30
-12 1 9 185.78 23.30
12 1 -9 105.19 19.50
-12 1 9 194.78 20.80
-11 -1 9 40.10 11.90
-11 -1 9 37.40 10.00
11 -1 -9 68.29 13.20
-11 1 9 79.29 14.10
-11 1 9 37.10 10.50
11 1 -9 76.29 15.90
-10 -1 9 284.87 23.10
10 -1 -9 282.97 23.70
-10 -1 9 306.57 26.20
10 1 -9 279.17 25.60
-10 1 9 313.57 24.50
-10 1 9 276.57 24.50
9 -1 -9 43.80 10.30
-9 -1 9 53.49 9.90
-9 -1 9 42.20 12.00
-9 1 9 44.20 10.10
-9 1 9 51.89 10.60
9 1 -9 38.10 10.60
-8 -1 9 77.39 10.90
8 -1 -9 87.89 12.20
-8 -1 9 58.29 12.60
-8 1 9 87.09 13.00
-8 1 9 89.49 13.10
8 1 -9 72.79 12.10
-7 -1 9 476.35 31.80
7 -1 -9 419.36 28.40
-7 -1 9 480.05 28.30
-7 1 9 448.26 30.30
7 1 -9 466.65 30.80
-7 1 9 403.06 29.10
-6 -1 9 9.80 4.10
-6 -1 9 23.50 7.70
6 -1 -9 14.40 5.00
6 1 -9 17.70 6.30
-6 1 9 6.60 4.30
-6 1 9 9.40 5.30
-5 -1 9 440.76 29.00
-5 -1 9 425.26 26.10
5 -1 -9 456.45 26.90
5 1 -9 479.35 29.00
-5 1 9 471.85 28.10
-5 1 9 444.16 28.20
4 -1 -9 14.70 3.90
-4 -1 9 16.20 6.30
-4 -1 9 15.10 3.50
4 1 -9 10.60 5.30
-4 1 9 9.50 4.00
-4 1 9 14.60 4.60
-3 -1 9 435.56 24.90
3 -1 -9 460.65 25.40
-3 -1 9 486.35 27.60
-3 1 9 456.45 27.20
3 1 -9 483.25 28.10
-3 1 9 458.45 26.50
-2 -1 9 5.80 3.90
2 -1 -9 -2.10 2.10
2 -1 -9 1.50 2.20
2 1 -9 6.90 3.40
2 1 -9 3.60 2.00
-2 1 9 0.70 2.20
1 -1 -9 666.53 38.10
1 -1 -9 706.83 35.60
-1 -1 9 707.73 37.40
1 1 -9 719.13 35.80
-1 1 9 718.43 37.10
1 1 -9 698.03 38.40
0 -1 9 1231.38 62.09
0 -1 -9 1233.08 60.89
0 -1 -9 1212.38 63.69
0 1 9 1216.78 62.09
0 1 -9 1207.28 61.39
0 1 -9 1279.47 63.89
-1 -1 -9 3.10 3.30
1 -1 9 -1.10 2.10
-1 -1 -9 -0.10 1.50
1 1 9 -0.70 1.50
-1 1 -9 -0.40 2.20
-1 1 -9 -3.60 1.50
-2 -1 -9 92.69 7.50
-2 -1 -9 85.99 8.70
2 -1 9 98.09 6.30
2 1 9 89.99 6.70
-2 1 -9 85.19 8.40
-3 -1 -9 199.68 14.50
-3 -1 -9 179.38 11.10
-3 -1 -9 194.68 13.00
-3 1 -9 185.08 13.60
-3 1 -9 167.88 12.80
-3 1 -9 171.68 10.30
-4 -1 -9 190.28 14.20
-4 -1 -9 190.18 15.20
-4 -1 -9 194.88 12.00
-4 1 -9 201.48 14.40
-4 1 -9 183.78 10.80
-4 1 -9 175.48 14.50
-5 -1 -9 113.69 8.70
-5 -1 -9 128.29 11.70
-5 -1 -9 106.29 11.20
-5 1 -9 98.39 7.20
-5 1 -9 120.09 11.30
-5 1 -9 84.69 10.20
-6 -1 -9 8.30 4.80
-6 -1 -9 20.00 6.20
-6 -1 -9 17.60 4.90
-6 1 -9 12.60 5.40
-6 1 -9 20.00 5.80
-7 -1 -9 53.89 9.30
-7 1 -9 57.69 10.70
-7 1 -9 41.30 9.10
-8 -1 -9 40.10 9.40
-8 1 -9 37.50 9.70
8 1 9 59.39 11.40
-8 1 -9 55.59 10.80
-9 -1 -9 51.49 11.00
-9 1 -9 18.80 7.90
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-9 1 -9 33.70 10.70
-10 -1 -9 3.20 7.10
-10 1 -9 4.50 7.20
-10 1 -9 6.80 9.40
10 1 9 5.10 9.10
-11 -1 -9 3.20 7.30
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-11 1 -9 7.50 10.50
-11 1 -9 10.40 11.60
-12 -1 -9 55.19 13.70
-12 1 -9 42.70 14.90
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13 -1 9 1.50 9.60
-13 -1 -9 -0.50 8.50
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-13 1 -9 2.60 12.00
-13 -2 9 1.10 14.80
13 2 -9 9.40 15.60
-13 2 9 15.50 12.60
-13 2 9 -4.90 10.00
12 -2 -9 -5.60 7.70
-12 -2 9 7.80 13.50
-12 2 9 -2.40 8.80
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-12 2 9 6.50 9.70
11 -2 -9 11.60 8.50
-11 -2 9 26.00 14.10
-11 2 9 7.70 7.70
11 2 -9 33.20 14.70
-11 2 9 26.90 10.80
10 -2 -9 152.38 17.20
-10 -2 9 177.18 24.80
-10 2 9 154.28 20.40
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-10 2 9 150.48 17.10
-9 -2 9 25.20 10.70
9 -2 -9 -8.60 4.90
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9 2 -9 -2.40 6.90
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8 -2 -9 601.84 35.40
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-8 2 9 537.85 35.60
-8 2 9 550.94 37.50
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7 -2 -9 -1.70 4.50
-7 -2 9 -2.40 3.00
7 2 -9 6.60 6.10
-7 2 9 -8.80 3.50
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6 -2 -9 460.85 28.00
-6 -2 9 424.46 30.40
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-6 2 9 460.15 30.80
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-5 -2 9 63.39 10.50
-5 -2 9 53.49 6.30
5 -2 -9 80.99 7.90
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4 -2 -9 114.09 8.90
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-4 2 9 99.09 10.10
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3 -2 -9 157.58 10.00
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3 2 -9 166.38 13.80
2 -2 -9 82.29 9.20
-2 -2 9 86.69 9.50
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1 -2 -9 146.89 12.00
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1 2 -9 125.39 11.60
0 -2 9 0.80 3.10
0 -2 -9 1.20 3.20
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0 2 -9 0.60 2.90
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-1 -2 -9 13.70 4.70
1 -2 9 5.60 3.20
1 2 9 1.80 2.50
-1 2 -9 11.00 2.60
-1 2 -9 13.80 4.40
1 2 9 9.90 2.30
-2 -2 -9 200.78 16.20
-2 2 -9 227.28 14.50
-2 2 -9 232.48 16.80
2 2 9 227.98 14.00
2 2 9 245.98 15.40
-3 -2 -9 106.79 10.70
3 2 9 96.89 8.80
-3 2 -9 90.19 8.10
-3 2 -9 92.99 10.30
3 2 9 120.49 9.30
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-4 2 -9 89.19 9.80
-4 2 -9 121.69 9.40
4 2 9 111.19 10.70
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-5 -2 -9 57.49 8.20
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-5 2 -9 44.30 8.80
-5 2 -9 65.59 6.70
-5 2 -9 63.69 9.20
-6 -2 -9 132.49 13.60
-6 -2 -9 100.09 11.60
-6 2 -9 111.39 14.30
-6 2 -9 127.39 12.80
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-7 2 -9 2.00 4.30
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-8 2 -9 20.20 8.60
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-10 2 -9 48.70 13.80
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-12 -2 -9 15.20 10.30
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-10 -3 9 6.80 14.30
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-6 -3 9 49.00 11.20
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-5 -3 9 527.55 33.10
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-5 3 9 473.15 31.40
5 3 -9 488.75 33.10
-4 -3 9 6.10 6.80
4 3 -9 3.90 4.90
-4 3 9 18.00 5.80
-3 -3 9 487.15 30.10
3 -3 -9 451.65 29.70
-3 3 9 465.95 29.50
3 3 -9 453.05 30.00
-2 -3 9 4.20 6.00
2 -3 -9 0.30 3.60
-2 3 9 -2.60 2.90
2 3 -9 -1.30 4.10
1 -3 -9 509.15 32.00
-1 -3 9 550.94 31.60
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1 3 -9 516.75 32.90
0 -3 -9 232.78 17.80
0 -3 9 216.38 16.60
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0 3 -9 216.48 17.30
-1 -3 -9 13.70 5.80
1 -3 9 17.90 5.80
1 3 9 17.60 5.50
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-2 3 -9 26.90 6.10
-2 3 -9 37.30 7.70
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-2 3 -9 31.30 5.00
-3 -3 -9 186.88 15.90
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3 3 9 154.98 14.30
-3 3 -9 211.48 17.00
-4 -3 -9 40.20 8.30
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4 3 9 24.70 6.00
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-4 3 -9 17.70 5.50
-4 3 -9 29.60 7.00
-5 -3 -9 124.39 13.80
-5 -3 -9 174.08 13.90
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-5 3 -9 95.79 13.60
-5 3 -9 135.09 13.00
-6 -3 -9 13.10 5.80
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-7 -3 -9 30.90 9.70
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-7 3 -9 31.70 9.70
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-9 -3 -9 32.90 10.10
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-9 3 -9 64.79 14.30
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-11 -3 -9 7.20 8.90
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10 4 -9 -7.10 11.20
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-3 0 -32 -1.60 10.00
-4 0 -32 7.40 12.40
-4 0 -32 5.60 7.70
-5 0 -32 -3.70 7.20
-5 0 -32 5.90 12.50
-6 0 -32 11.00 12.40
-6 0 -32 4.30 8.20
-8 -1 32 -0.40 7.90
8 -1 -32 0.10 13.30
8 1 -32 -1.90 9.60
-8 1 32 -4.80 7.20
7 -1 -32 20.70 14.90
-7 -1 32 42.30 12.60
-7 1 32 35.80 11.60
7 1 -32 53.89 15.00
-6 -1 32 7.40 8.00
6 -1 -32 0.10 13.60
-6 1 32 3.80 7.50
6 1 -32 -2.60 8.30
5 -1 -32 238.68 28.60
-5 -1 32 238.88 34.00
5 1 -32 282.37 26.20
-5 1 32 271.47 22.90
4 -1 -32 0.50 11.50
4 1 -32 -1.80 7.70
3 -1 -32 171.68 24.10
3 1 -32 188.38 19.90
2 -1 -32 106.89 19.20
2 1 -32 134.39 18.50
1 -1 -32 109.19 19.70
1 1 -32 101.19 16.40
0 -1 -32 251.67 27.50
0 1 -32 312.37 26.90
-1 -1 -32 -5.00 10.50
-1 1 -32 -1.90 5.90
-2 -1 -32 168.08 23.90
-2 1 -32 164.58 21.90
-3 -1 -32 10.80 14.30
-3 1 -32 21.70 10.00
-4 -1 -32 16.60 14.10
-4 1 -32 47.00 13.30
-5 -1 -32 -8.60 13.30
-5 1 -32 43.50 12.80
-6 -1 -32 66.79 19.40
-6 1 -32 82.19 16.60
-7 -2 32 42.40 13.90
7 -2 -32 89.59 21.50
-7 2 32 62.99 14.50
7 2 -32 28.20 13.20
-6 -2 32 -4.30 8.70
6 -2 -32 -0.30 14.80
-6 2 32 -1.00 7.40
6 2 -32 8.10 9.00
5 -2 -32 4.20 15.30
5 2 -32 -7.00 7.00
-5 2 32 -0.40 5.60
4 -2 -32 21.70 15.10
4 2 -32 29.20 12.50
3 -2 -32 35.40 17.30
3 2 -32 26.50 10.40
2 -2 -32 3.20 12.90
2 2 -32 -6.70 7.60
1 -2 -32 43.40 16.10
1 2 -32 80.89 15.60
0 -2 -32 4.30 13.50
0 2 -32 4.70 8.50
-1 -2 -32 197.08 27.10
-1 2 -32 207.88 22.90
-2 -2 -32 0.20 15.40
-2 2 -32 2.00 7.60
-3 -2 -32 48.80 17.30
-3 2 -32 31.60 12.30
-4 -2 -32 -3.80 14.10
-4 2 -32 0.60 7.70
-5 -2 -32 46.90 17.80
-5 2 -32 38.00 14.80
5 -3 -32 25.40 18.20
5 3 -32 2.00 10.00
-5 3 32 13.00 8.80
4 -3 -32 13.00 17.30
4 3 -32 7.60 11.40
3 -3 -32 11.20 16.20
3 3 -32 8.50 8.90
2 -3 -32 67.69 20.30
2 3 -32 68.89 15.90
1 -3 -32 17.80 17.00
1 3 -32 19.20 11.60
0 -3 -32 76.59 22.90
0 3 -32 101.39 18.90
-1 -3 -32 6.00 15.90
-1 3 -32 -4.80 7.90
-2 -3 -32 92.79 22.30
-2 3 -32 99.29 19.80
-3 -3 -32 -1.40 13.60
-3 3 -32 -5.10 8.10
-7 0 33 194.48 24.00
-6 0 33 0.30 7.20
2 0 -33 5.20 11.50
1 0 -33 125.49 19.90
0 0 -33 -2.30 10.70
-1 0 -33 198.98 24.70
-2 0 -33 3.10 12.00
-3 0 -33 110.99 19.20
-4 0 -33 -1.80 12.00
-5 0 -33 27.80 14.10
-6 0 -33 3.70 13.60
7 -1 -33 14.80 16.20
-7 -1 33 40.30 12.00
7 1 -33 23.00 10.90
-7 1 33 41.50 11.90
-6 -1 33 12.40 9.00
6 -1 -33 -0.40 15.10
-6 1 33 5.20 8.20
6 1 -33 12.30 11.40
5 -1 -33 54.29 16.60
5 1 -33 74.69 15.60
4 -1 -33 -0.80 11.70
4 1 -33 -4.00 7.40
3 -1 -33 13.90 13.90
3 1 -33 16.50 8.70
2 -1 -33 53.89 16.90
2 1 -33 88.89 16.00
1 -1 -33 7.60 13.90
1 1 -33 20.30 10.20
0 -1 -33 520.55 41.00
0 1 -33 551.24 39.90
-1 -1 -33 5.90 12.90
-1 1 -33 3.20 8.20
-2 -1 -33 146.09 22.80
-2 1 -33 179.78 20.00
-3 -1 -33 24.90 15.50
-3 1 -33 11.10 8.20
-4 -1 -33 85.59 20.70
-4 1 -33 62.39 14.90
-5 -1 -33 26.50 17.10
-5 1 -33 26.20 10.90
6 -2 -33 123.69 25.30
-6 2 33 150.88 20.30
6 2 -33 128.59 22.00
5 -2 -33 -1.30 16.20
-5 2 33 11.00 8.70
5 2 -33 -7.90 7.90
4 -2 -33 87.39 21.50
4 2 -33 65.49 15.80
3 -2 -33 5.40 14.20
3 2 -33 -3.70 8.80
2 -2 -33 39.00 18.70
2 2 -33 35.10 12.00
1 -2 -33 3.70 14.40
1 2 -33 3.30 8.30
0 -2 -33 -12.10 12.90
0 2 -33 -4.40 7.70
-1 -2 -33 24.10 16.00
-1 2 -33 41.60 13.00
-2 -2 -33 48.20 17.90
-2 2 -33 34.50 12.10
-3 -2 -33 -1.80 14.50
-3 2 -33 8.20 9.80
-4 -2 -33 26.80 17.70
-4 2 -33 8.10 9.20
3 -3 -33 36.90 20.90
3 3 -33 37.60 12.60
2 -3 -33 11.20 17.40
2 3 -33 15.50 11.40
1 -3 -33 24.20 18.20
1 3 -33 40.90 13.70
0 -3 -33 23.90 17.90
0 3 -33 25.20 13.30
-1 -3 -33 14.80 17.70
-1 3 -33 3.00 11.20
-2 -3 -33 -13.10 18.00
-7 0 34 0.80 7.70
-6 0 34 337.77 28.60
1 0 -34 -7.90 10.90
0 0 -34 57.09 16.70
-1 0 -34 8.80 12.30
-2 0 -34 9.00 13.80
-3 0 -34 2.80 10.90
-4 0 -34 90.29 18.80
-5 0 -34 8.20 14.30
6 -1 -34 -6.30 14.00
6 1 -34 15.80 10.10
-6 1 34 24.30 9.00
5 -1 -34 156.48 24.60
5 1 -34 181.28 24.10
4 -1 -34 31.10 16.30
4 1 -34 23.40 11.40
3 -1 -34 104.59 20.90
3 1 -34 119.49 19.00
2 -1 -34 31.20 16.10
2 1 -34 23.50 11.00
1 -1 -34 4.90 14.30
1 1 -34 34.70 12.10
0 -1 -34 30.00 14.90
0 1 -34 29.20 10.80
-1 -1 -34 6.90 13.30
-1 1 -34 7.70 8.90
-2 -1 -34 97.49 21.80
-2 1 -34 172.28 22.30
-3 -1 -34 22.70 16.60
-3 1 -34 24.80 10.40
-4 -1 -34 44.20 18.30
-4 1 -34 39.00 13.30
-5 -1 -34 62.69 19.60
-5 1 -34 62.79 15.40
5 -2 -34 -4.80 15.20
5 2 -34 -4.00 10.40
4 -2 -34 0.50 14.90
4 2 -34 4.10 9.10
3 -2 -34 15.50 17.50
3 2 -34 11.30 9.10
2 -2 -34 -6.00 14.30
2 2 -34 -3.20 8.20
1 -2 -34 43.20 17.60
1 2 -34 46.70 12.50
0 -2 -34 11.60 15.40
0 2 -34 -1.30 8.40
-1 -2 -34 131.49 25.60
-1 2 -34 150.08 22.20
-2 -2 -34 29.30 19.10
-2 2 -34 14.80 11.00
-3 -2 -34 23.30 18.90
-3 2 -34 34.30 12.70
0 0 -35 6.10 13.00
-1 0 -35 216.28 26.80
-2 0 -35 4.40 12.00
-3 0 -35 17.40 13.20
-4 0 -35 0.10 12.50
6 -1 -35 19.40 17.00
5 -1 -35 16.70 15.90
5 1 -35 27.50 11.80
4 -1 -35 80.49 21.30
4 1 -35 112.49 18.70
3 -1 -35 -4.00 15.20
3 1 -35 -3.30 7.90
2 -1 -35 147.99 23.70
2 1 -35 186.88 23.90
1 -1 -35 -1.70 13.20
1 1 -35 -1.30 8.10
0 -1 -35 106.39 20.90
0 1 -35 108.99 18.00
-1 -1 -35 12.50 14.10
-1 1 -35 10.10 9.20
-2 -1 -35 65.69 18.20
-2 1 -35 74.39 16.10
-3 -1 -35 -3.20 14.60
-3 1 -35 -1.40 8.60
-4 -1 -35 16.50 17.40
-4 1 -35 0.10 10.50
4 -2 -35 72.19 21.80
4 2 -35 117.59 21.40
3 -2 -35 -0.10 15.80
3 2 -35 2.40 9.30
2 -2 -35 80.19 21.50
2 2 -35 58.79 15.00
1 -2 -35 -0.70 15.40
1 2 -35 10.90 10.00
0 -2 -35 57.79 21.60
0 2 -35 36.20 12.70
-1 -2 -35 26.90 17.50
-1 2 -35 40.20 13.00
-2 -2 -35 9.00 17.00
-2 2 -35 3.90 9.70
-1 0 -36 12.70 16.20
-2 0 -36 12.40 15.20
-3 0 -36 16.50 15.10
5 -1 -36 25.10 16.50
4 -1 -36 18.40 18.00
3 -1 -36 21.30 17.40
3 1 -36 23.70 10.90
2 -1 -36 -1.90 15.90
2 1 -36 5.30 8.80
1 -1 -36 8.70 15.00
1 1 -36 11.00 9.30
0 -1 -36 -0.80 15.40
0 1 -36 6.10 10.20
-1 -1 -36 -3.40 15.90
-1 1 -36 1.60 9.30
-2 -1 -36 -0.40 16.30
-2 1 -36 -4.60 8.50
-3 -1 -36 17.70 16.50
-3 1 -36 84.89 16.10
2 -2 -36 46.10 21.20
2 2 -36 58.69 16.80
1 -2 -36 50.59 21.90
1 2 -36 66.49 15.80
0 -2 -36 4.90 18.90
0 2 -36 0.80 8.60
3 -1 -37 3.30 15.40
2 -1 -37 19.10 16.10
1 -1 -37 0.50 16.40
1 1 -37 0.00 10.40
0 -1 -37 101.99 23.60
0 1 -37 94.29 17.60
-1 -1 -37 19.40 17.50
-1 1 -37 10.20 10.60
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 44766
_shelx_res_file
;
ZnGG.res created by SHELXL-2014/7
TITL P21/n
CELL 0.71073 10.768 5.0511 29.334 90 94.409 90
ZERR 4 0.0012 0.0005 0.003 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O Zn
UNIT 56 48 8 44 4
L.S. 17
ACTA
BOND $H
FMAP 2
PLAN 6
SIZE 0.44 0.07 0.018
HTAB O9 O11_$5
HTAB O9 O11
HTAB O10 O4_$3
HTAB O10 O1_$4
HTAB O11 O7_$6
HTAB O11 O2_$1
HTAB C2 O3
HTAB C7 O8_$7
HTAB C8 O3_$5
HTAB C13 O5_$1
HTAB C13 O8
EQIV $1 x,-1+y,z
EQIV $2 x,1+y,z
EQIV $3 1/2-x,-1/2+y,1/2-z
EQIV $4 1/2-x,1/2+y,1/2-z
EQIV $5 3/2-x,1/2+y,1/2-z
EQIV $6 3/2-x,-1/2+y,1/2-z
EQIV $7 1/2-x,3/2+y,1/2-z
CONF
TEMP 20
WGHT 0.054300
FVAR 0.38742
C1 1 0.439109 0.599001 0.323449 11.00000 0.02840 0.03048 =
0.02003 0.00239 0.00330 0.00340
C2 1 0.418760 0.449675 0.367298 11.00000 0.04773 0.02506 =
0.01829 -0.00121 -0.00067 -0.00455
AFIX 23
H2A 2 0.333097 0.389157 0.366256 11.00000 -1.20000
H2B 2 0.472258 0.294952 0.369333 11.00000 -1.20000
AFIX 0
C3 1 0.550631 0.591260 0.437878 11.00000 0.03324 0.02665 =
0.01741 0.00334 0.00511 0.00137
C4 1 0.536555 0.798728 0.473095 11.00000 0.02711 0.02668 =
0.01863 -0.00146 0.00445 0.00067
C5 1 0.426630 0.936906 0.461948 11.00000 0.02512 0.02624 =
0.01604 0.00315 0.00213 -0.00098
C6 1 0.368395 0.820418 0.418574 11.00000 0.02687 0.02429 =
0.02027 0.00249 0.00479 -0.00492
C7 1 0.386086 1.140727 0.488429 11.00000 0.02061 0.02944 =
0.02105 0.00149 0.00133 0.00364
AFIX 43
H7 2 0.312038 1.230989 0.480948 11.00000 -1.20000
AFIX 0
C8 1 0.612878 0.640684 0.014873 11.00000 0.02261 0.02783 =
0.02204 -0.00297 0.00139 -0.00275
AFIX 43
H8 2 0.685533 0.730996 0.024418 11.00000 -1.20000
AFIX 0
C9 1 0.565783 0.437833 0.039909 11.00000 0.02536 0.02122 =
0.01591 -0.00156 0.00026 -0.00010
C10 1 0.615582 0.323648 0.084850 11.00000 0.02961 0.02686 =
0.01955 -0.00093 0.00278 0.00395
C11 1 0.456876 0.300404 0.025794 11.00000 0.02640 0.02211 =
0.01967 -0.00048 0.00310 -0.00359
C12 1 0.435532 0.096206 0.061043 11.00000 0.03225 0.02246 =
0.02110 -0.00195 0.00671 0.00446
C13 1 0.543113 -0.033222 0.136466 11.00000 0.05220 0.01766 =
0.02179 0.00002 0.00696 0.00327
AFIX 23
H13A 2 0.628651 -0.091771 0.142302 11.00000 -1.20000
H13B 2 0.491416 -0.189650 0.131858 11.00000 -1.20000
AFIX 0
C14 1 0.504391 0.114548 0.178438 11.00000 0.03122 0.01954 =
0.01895 -0.00029 -0.00057 -0.00008
N1 3 0.444838 0.611650 0.407629 11.00000 0.03608 0.02458 =
0.01428 -0.00155 0.00134 -0.00009
N2 3 0.533224 0.123076 0.094824 11.00000 0.03893 0.02261 =
0.01662 -0.00013 0.00368 0.00005
O1 4 0.411314 0.463056 0.287106 11.00000 0.04293 0.03863 =
0.01760 -0.00158 0.00274 -0.01203
O2 4 0.478194 0.826556 0.324927 11.00000 0.06090 0.02976 =
0.03808 0.00038 0.01556 -0.01226
O3 4 0.633027 0.430861 0.435475 11.00000 0.04354 0.03329 =
0.03526 -0.00732 0.00243 0.00959
O4 4 0.273214 0.886690 0.396446 11.00000 0.03007 0.03917 =
0.02527 -0.00089 -0.00618 0.00037
O5 4 0.494643 0.362760 0.175351 11.00000 0.04347 0.01954 =
0.02087 0.00082 0.00758 0.00180
O6 4 0.488896 -0.016626 0.213643 11.00000 0.06934 0.02151 =
0.02167 0.00423 0.01183 0.00152
O7 4 0.708614 0.386789 0.107835 11.00000 0.03574 0.04451 =
0.02708 0.00052 -0.00580 -0.00131
O8 4 0.354510 -0.068112 0.060767 11.00000 0.04256 0.02966 =
0.03677 0.00360 0.00572 -0.01349
O9 4 0.651320 0.568713 0.254676 11.00000 0.03645 0.04069 =
0.03625 0.00314 0.00546 0.00269
O10 4 0.278288 0.602011 0.201638 11.00000 0.04509 0.06724 =
0.04186 -0.01736 -0.01353 0.02120
O11 4 0.680782 0.128749 0.310921 11.00000 0.03684 0.05114 =
0.03792 0.01131 -0.00393 -0.00876
AFIX 3
H11A 2 0.710762 0.093969 0.337901 11.00000 -1.20000
H11B 2 0.615013 0.035709 0.307451 11.00000 -1.20000
H10A 2 0.274883 0.571149 0.173021 11.00000 -1.20000
H10B 2 0.248002 0.757869 0.203661 11.00000 -1.20000
H9A 2 0.657152 0.450359 0.275771 11.00000 -1.20000
H9B 2 0.695653 0.519699 0.233291 11.00000 -1.20000
AFIX 0
ZN1 5 0.464045 0.599451 0.228721 11.00000 0.03610 0.02165 =
0.01854 0.00126 0.00540 0.00141
HKLF 4
REM P21/n
REM R1 = 0.0433 for 2458 Fo > 4sig(Fo) and 0.0748 for all 3664 data
REM 253 parameters refined using 0 restraints
END
WGHT 0.0507 0.0414
REM Highest difference peak 0.796, deepest hole -0.411, 1-sigma level 0.093
Q1 1 0.5387 0.0962 0.2724 11.00000 0.05 0.80
Q2 1 0.1962 0.6608 0.2112 11.00000 0.05 0.40
Q3 1 0.4619 0.5123 0.2982 11.00000 0.05 0.37
Q4 1 0.4405 0.2068 0.0420 11.00000 0.05 0.36
Q5 1 0.6098 0.6073 0.3168 11.00000 0.05 0.35
Q6 1 0.5219 0.0833 0.1144 11.00000 0.05 0.35
;
_shelx_res_checksum 71987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4391(3) 0.5990(7) 0.32345(11) 0.0262(7) Uani d 1 . .
C C2 0.4188(4) 0.4497(7) 0.36730(11) 0.0305(8) Uani d 1 . .
H H2A 0.3331 0.3892 0.3663 0.037 Uiso calc 1 . .
H H2B 0.4723 0.2950 0.3693 0.037 Uiso calc 1 . .
C C3 0.5506(3) 0.5913(7) 0.43788(11) 0.0256(7) Uani d 1 . .
C C4 0.5366(3) 0.7987(7) 0.47309(10) 0.0240(7) Uani d 1 . .
C C5 0.4266(3) 0.9369(6) 0.46195(11) 0.0224(7) Uani d 1 . .
C C6 0.3684(3) 0.8204(7) 0.41857(11) 0.0237(7) Uani d 1 . .
C C7 0.3861(3) 1.1407(6) 0.48843(11) 0.0237(7) Uani d 1 . .
H H7 0.3120 1.2310 0.4809 0.028 Uiso calc 1 . .
C C8 0.6129(3) 0.6407(6) 0.01487(11) 0.0242(7) Uani d 1 . .
H H8 0.6855 0.7310 0.0244 0.029 Uiso calc 1 . .
C C9 0.5658(3) 0.4378(6) 0.03991(10) 0.0209(7) Uani d 1 . .
C C10 0.6156(3) 0.3236(7) 0.08485(11) 0.0253(7) Uani d 1 . .
C C11 0.4569(3) 0.3004(7) 0.02579(11) 0.0227(7) Uani d 1 . .
C C12 0.4355(3) 0.0962(7) 0.06104(11) 0.0250(7) Uani d 1 . .
C C13 0.5431(3) -0.0332(7) 0.13647(11) 0.0303(8) Uani d 1 . .
H H13A 0.6287 -0.0918 0.1423 0.036 Uiso calc 1 . .
H H13B 0.4914 -0.1896 0.1319 0.036 Uiso calc 1 . .
C C14 0.5044(3) 0.1145(6) 0.17844(11) 0.0234(7) Uani d 1 . .
N N1 0.4448(3) 0.6117(5) 0.40763(9) 0.0250(6) Uani d 1 . .
N N2 0.5332(3) 0.1231(5) 0.09482(9) 0.0260(6) Uani d 1 . .
O O1 0.4113(2) 0.4631(5) 0.28711(8) 0.0330(6) Uani d 1 . .
O O2 0.4782(3) 0.8266(5) 0.32493(9) 0.0423(7) Uani d 1 . .
O O3 0.6330(2) 0.4309(5) 0.43547(8) 0.0374(6) Uani d 1 . .
O O4 0.2732(2) 0.8867(5) 0.39645(8) 0.0319(6) Uani d 1 . .
O O5 0.4946(2) 0.3628(4) 0.17535(7) 0.0277(5) Uani d 1 . .
O O6 0.4889(2) -0.0166(5) 0.21364(8) 0.0371(6) Uani d 1 . .
O O7 0.7086(2) 0.3868(5) 0.10783(8) 0.0362(6) Uani d 1 . .
O O8 0.3545(2) -0.0681(5) 0.06077(8) 0.0362(6) Uani d 1 . .
O O9 0.6513(2) 0.5687(5) 0.25468(9) 0.0377(6) Uani d 1 . .
O O10 0.2783(3) 0.6020(6) 0.20164(9) 0.0523(8) Uani d 1 . .
O O11 0.6808(2) 0.1287(5) 0.31092(9) 0.0423(7) Uani d 1 . .
H H11A 0.7108 0.0940 0.3379 0.051 Uiso d 1 . .
H H11B 0.6150 0.0357 0.3075 0.051 Uiso d 1 . .
H H10A 0.2749 0.5711 0.1730 0.051 Uiso d 1 . .
H H10B 0.2480 0.7579 0.2037 0.051 Uiso d 1 . .
H H9A 0.6572 0.4504 0.2758 0.051 Uiso d 1 . .
H H9B 0.6957 0.5197 0.2333 0.051 Uiso d 1 . .
Zn Zn1 0.46404(4) 0.59945(7) 0.22872(2) 0.02526(14) Uani 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
C1 0.0284(17) 0.030(2) 0.0200(18) 0.0034(15) 0.0033(13) 0.0024(15)
C2 0.048(2) 0.025(2) 0.0183(18) -0.0046(16) -0.0007(15) -0.0012(14)
C3 0.0332(18) 0.0266(18) 0.0174(17) 0.0014(16) 0.0051(13) 0.0033(15)
C4 0.0271(17) 0.0267(18) 0.0186(17) 0.0007(14) 0.0045(13) -0.0015(14)
C5 0.0251(16) 0.0262(19) 0.0160(16) -0.0010(13) 0.0021(13) 0.0031(13)
C6 0.0269(17) 0.0243(18) 0.0203(17) -0.0049(14) 0.0048(14) 0.0025(14)
C7 0.0206(16) 0.0294(19) 0.0210(17) 0.0036(14) 0.0013(13) 0.0015(14)
C8 0.0226(16) 0.0278(19) 0.0220(18) -0.0027(14) 0.0014(13) -0.0030(14)
C9 0.0254(16) 0.0212(18) 0.0159(16) -0.0001(13) 0.0003(12) -0.0016(13)
C10 0.0296(18) 0.0269(19) 0.0196(18) 0.0039(14) 0.0028(14) -0.0009(15)
C11 0.0264(17) 0.0221(17) 0.0197(17) -0.0036(13) 0.0031(13) -0.0005(14)
C12 0.0322(17) 0.0225(18) 0.0211(17) 0.0045(15) 0.0067(14) -0.0019(14)
C13 0.052(2) 0.0177(18) 0.0218(19) 0.0033(16) 0.0070(16) 0.0000(14)
C14 0.0312(17) 0.0195(17) 0.0189(17) -0.0001(14) -0.0006(13) -0.0003(14)
N1 0.0361(15) 0.0246(15) 0.0143(14) -0.0001(12) 0.0013(11) -0.0016(12)
N2 0.0389(16) 0.0226(16) 0.0166(14) 0.0001(13) 0.0037(12) -0.0001(12)
O1 0.0429(14) 0.0386(15) 0.0176(13) -0.0120(12) 0.0027(10) -0.0016(11)
O2 0.0609(18) 0.0298(15) 0.0381(16) -0.0123(13) 0.0156(13) 0.0004(12)
O3 0.0435(15) 0.0333(16) 0.0353(15) 0.0096(12) 0.0024(12) -0.0073(11)
O4 0.0301(13) 0.0392(15) 0.0253(13) 0.0004(11) -0.0062(10) -0.0009(11)
O5 0.0435(14) 0.0195(13) 0.0209(12) 0.0018(10) 0.0076(10) 0.0008(9)
O6 0.0693(18) 0.0215(13) 0.0217(13) 0.0015(13) 0.0118(12) 0.0042(11)
O7 0.0357(14) 0.0445(17) 0.0271(14) -0.0013(12) -0.0058(11) 0.0005(12)
O8 0.0426(15) 0.0297(15) 0.0368(15) -0.0135(12) 0.0057(12) 0.0036(11)
O9 0.0365(14) 0.0407(17) 0.0363(15) 0.0027(11) 0.0055(11) 0.0031(12)
O10 0.0451(16) 0.067(2) 0.0419(17) 0.0212(14) -0.0135(13) -0.0174(15)
O11 0.0368(14) 0.0511(18) 0.0379(15) -0.0088(12) -0.0039(12) 0.0113(13)
Zn1 0.0361(2) 0.0216(2) 0.0185(2) 0.00141(17) 0.00540(16) 0.00126(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O2 C1 O1 . . 126.1(3) ?
O2 C1 C2 . . 120.5(3) ?
O1 C1 C2 . . 113.4(3) ?
N1 C2 C1 . . 112.3(3) ?
N1 C2 H2A . . 109.1 ?
C1 C2 H2A . . 109.1 ?
N1 C2 H2B . . 109.1 ?
C1 C2 H2B . . 109.1 ?
H2A C2 H2B . . 107.9 ?
O3 C3 N1 . . 125.5(3) ?
O3 C3 C4 . . 128.9(3) ?
N1 C3 C4 . . 105.6(3) ?
C7 C4 C5 3_676 . 121.9(3) ?
C7 C4 C3 3_676 . 129.4(3) ?
C5 C4 C3 . . 108.7(3) ?
C7 C5 C4 . . 122.8(3) ?
C7 C5 C6 . . 130.0(3) ?
C4 C5 C6 . . 107.2(3) ?
O4 C6 N1 . . 125.1(3) ?
O4 C6 C5 . . 128.8(3) ?
N1 C6 C5 . . 106.1(3) ?
C5 C7 C4 . 3_676 115.3(3) ?
C5 C7 H7 . . 122.4 ?
C4 C7 H7 3_676 . 122.4 ?
C9 C8 C11 . 3_665 114.8(3) ?
C9 C8 H8 . . 122.6 ?
C11 C8 H8 3_665 . 122.6 ?
C8 C9 C11 . . 123.1(3) ?
C8 C9 C10 . . 129.2(3) ?
C11 C9 C10 . . 107.7(3) ?
O7 C10 N2 . . 126.1(3) ?
O7 C10 C9 . . 127.9(3) ?
N2 C10 C9 . . 105.9(3) ?
C8 C11 C9 3_665 . 122.2(3) ?
C8 C11 C12 3_665 . 129.8(3) ?
C9 C11 C12 . . 108.0(3) ?
O8 C12 N2 . . 125.3(3) ?
O8 C12 C11 . . 128.5(3) ?
N2 C12 C11 . . 106.1(3) ?
N2 C13 C14 . . 114.0(3) ?
N2 C13 H13A . . 108.8 ?
C14 C13 H13A . . 108.8 ?
N2 C13 H13B . . 108.8 ?
C14 C13 H13B . . 108.8 ?
H13A C13 H13B . . 107.7 ?
O6 C14 O5 . . 124.8(3) ?
O6 C14 C13 . . 118.0(3) ?
O5 C14 C13 . . 117.1(3) ?
C6 N1 C3 . . 112.3(3) ?
C6 N1 C2 . . 122.4(3) ?
C3 N1 C2 . . 125.2(3) ?
C10 N2 C12 . . 112.3(3) ?
C10 N2 C13 . . 124.5(3) ?
C12 N2 C13 . . 123.2(3) ?
C1 O1 Zn1 . . 118.1(2) ?
C14 O5 Zn1 . . 123.5(2) ?
C14 O6 Zn1 . 1_545 136.2(2) ?
Zn1 O9 H9A . . 109.1 ?
Zn1 O9 H9B . . 109.3 ?
H9A O9 H9B . . 108.3 ?
Zn1 O10 H10A . . 109.9 ?
Zn1 O10 H10B . . 109.7 ?
H10A O10 H10B . . 104.4 ?
H11A O11 H11B . . 104.5 ?
O1 Zn1 O6 . 1_565 125.49(10) y
O1 Zn1 O5 . . 122.87(10) y
O6 Zn1 O5 1_565 . 111.61(9) y
O1 Zn1 O10 . . 90.07(11) ?
O6 Zn1 O10 1_565 . 92.86(11) ?
O5 Zn1 O10 . . 85.27(10) ?
O1 Zn1 O9 . . 89.54(10) ?
O6 Zn1 O9 1_565 . 90.61(10) ?
O5 Zn1 O9 . . 91.60(10) ?
O10 Zn1 O9 . . 175.99(11) y
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
C1 O2 . 1.224(4) ?
C1 O1 . 1.284(4) ?
C1 C2 . 1.521(4) ?
C2 N1 . 1.448(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 O3 . 1.208(4) ?
C3 N1 . 1.393(4) ?
C3 C4 . 1.487(4) ?
C4 C7 3_676 1.385(4) ?
C4 C5 . 1.391(4) ?
C5 C7 . 1.381(4) ?
C5 C6 . 1.495(5) ?
C6 O4 . 1.217(4) ?
C6 N1 . 1.390(4) ?
C7 C4 3_676 1.385(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.380(4) ?
C8 C11 3_665 1.392(4) ?
C8 H8 . 0.9300 ?
C9 C11 . 1.398(4) ?
C9 C10 . 1.500(4) ?
C10 O7 . 1.207(4) ?
C10 N2 . 1.392(4) ?
C11 C8 3_665 1.392(4) ?
C11 C12 . 1.491(4) ?
C12 O8 . 1.204(4) ?
C12 N2 . 1.395(4) ?
C13 N2 . 1.451(4) ?
C13 C14 . 1.525(4) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 O6 . 1.249(4) ?
C14 O5 . 1.261(4) ?
O1 Zn1 . 1.970(2) y
O5 Zn1 . 2.017(2) y
O6 Zn1 1_545 2.011(2) y
O9 Zn1 . 2.106(2) y
O9 H9A . 0.8592 ?
O9 H9B . 0.8537 ?
O10 Zn1 . 2.095(3) y
O10 H10A . 0.8518 ?
O10 H10B . 0.8559 ?
O11 H11A . 0.8498 ?
O11 H11B . 0.8495 ?
Zn1 O6 1_565 2.012(3) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O9 H9B O11 2_655 0.85 2.01 2.756(4) 146.3
O9 H9A O11 . 0.86 1.93 2.771(4) 165.8
O10 H10A O4 2_545 0.85 2.26 3.086(3) 162.1
O10 H10B O1 2 0.86 2.04 2.776(4) 143.6
O11 H11A O7 2_645 0.85 2.04 2.856(3) 160.1
O11 H11B O2 1_545 0.85 1.91 2.719(4) 157.6
C7 H7 O8 2_565 0.93 2.33 3.222(4) 162.0
C8 H8 O3 2_655 0.93 2.42 3.338(4) 168.3
C13 H13B O5 1_545 0.97 2.59 3.313(4) 130.9
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C1 C2 N1 . . . . 2.8(5) ?
O1 C1 C2 N1 . . . . -177.1(3) ?
O3 C3 C4 C7 . . . 3_676 0.1(6) y
N1 C3 C4 C7 . . . 3_676 178.2(3) ?
O3 C3 C4 C5 . . . . -179.8(3) ?
N1 C3 C4 C5 . . . . -1.6(3) ?
C7 C4 C5 C7 3_676 . . . -0.8(5) ?
C3 C4 C5 C7 . . . . 179.1(3) y
C7 C4 C5 C6 3_676 . . . 179.6(3) ?
C3 C4 C5 C6 . . . . -0.6(3) ?
C7 C5 C6 O4 . . . . 2.3(6) ?
C4 C5 C6 O4 . . . . -178.0(3) ?
C7 C5 C6 N1 . . . . -177.1(3) ?
C4 C5 C6 N1 . . . . 2.6(3) ?
C4 C5 C7 C4 . . . 3_676 0.7(5) ?
C6 C5 C7 C4 . . . 3_676 -179.7(3) y
C11 C8 C9 C11 3_665 . . . 0.2(5) ?
C11 C8 C9 C10 3_665 . . . -179.8(3) y
C8 C9 C10 O7 . . . . -0.8(6) ?
C11 C9 C10 O7 . . . . 179.2(3) ?
C8 C9 C10 N2 . . . . -179.8(3) ?
C11 C9 C10 N2 . . . . 0.2(3) ?
C8 C9 C11 C8 . . . 3_665 -0.2(5) ?
C10 C9 C11 C8 . . . 3_665 179.8(3) y
C8 C9 C11 C12 . . . . 179.7(3) ?
C10 C9 C11 C12 . . . . -0.3(3) y
C8 C11 C12 O8 3_665 . . . 2.8(6) ?
C9 C11 C12 O8 . . . . -177.1(3) ?
C8 C11 C12 N2 3_665 . . . -179.8(3) ?
C9 C11 C12 N2 . . . . 0.3(3) y
N2 C13 C14 O6 . . . . 167.6(3) y
N2 C13 C14 O5 . . . . -14.8(5) ?
O4 C6 N1 C3 . . . . 176.8(3) ?
C5 C6 N1 C3 . . . . -3.7(3) ?
O4 C6 N1 C2 . . . . 0.8(5) ?
C5 C6 N1 C2 . . . . -179.8(3) y
O3 C3 N1 C6 . . . . -178.4(3) ?
C4 C3 N1 C6 . . . . 3.4(3) ?
O3 C3 N1 C2 . . . . -2.5(5) ?
C4 C3 N1 C2 . . . . 179.3(3) ?
C1 C2 N1 C6 . . . . 70.7(4) y
C1 C2 N1 C3 . . . . -104.8(4) ?
O7 C10 N2 C12 . . . . -179.0(3) y
C9 C10 N2 C12 . . . . -0.1(3) y
O7 C10 N2 C13 . . . . 3.8(5) ?
C9 C10 N2 C13 . . . . -177.2(3) ?
O8 C12 N2 C10 . . . . 177.3(3) ?
C11 C12 N2 C10 . . . . -0.1(3) y
O8 C12 N2 C13 . . . . -5.5(5) ?
C11 C12 N2 C13 . . . . 177.1(3) ?
C14 C13 N2 C10 . . . . 74.7(4) y
C14 C13 N2 C12 . . . . -102.1(4) ?
O2 C1 O1 Zn1 . . . . 12.3(5) y
C2 C1 O1 Zn1 . . . . -167.8(2) ?
O6 C14 O5 Zn1 . . . . 4.7(5) y
C13 C14 O5 Zn1 . . . . -172.8(2) y
O5 C14 O6 Zn1 . . . 1_545 165.7(2) y
C13 C14 O6 Zn1 . . . 1_545 -16.9(5) ?
_cod_database_fobs_code 2312598