#------------------------------------------------------------------------------
#$Date: 2020-11-25 07:09:49 +0200 (Wed, 25 Nov 2020) $
#$Revision: 259241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022276.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_2022276
loop_
_publ_author_name
'Zuo, Yuxiang'
'Yang, Jie'
'Chen, Cheng'
'Xue, Yun-Shan'
'Zhang, Jun'
_publ_section_title
;
Assembly of two novel coordination polymers by selecting ditopic or
chelating auxiliary ligands with naphthalene-2,6-dicarboxylic acid:
synthesis, structure and luminescence sensing
;
_journal_coeditor_code QF3043
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229620015260
_journal_volume 76
_journal_year 2020
_chemical_formula_iupac
'[Cu (C12 H6 O4) (C12 H12 N2) (C12 H8 O4)0.5]'
_chemical_formula_moiety 'C30 H22 Cu N2 O6'
_chemical_formula_sum 'C30 H22 Cu N2 O6'
_chemical_formula_weight 570.03
_chemical_name_systematic
;Poly[(4,4'-dimethyl-2,2'-bipyridine-\k^2^N,N')(\m-naphthalene-2,6-dicarboxylato-\k^2^O^2^:O^6^)hemi(\m-naphthalene-2,6-\#
dicarboxylic acid-\k^2^O^2^:O^6^)copper(II)]
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 61.9120(10)
_cell_angle_beta 86.1820(10)
_cell_angle_gamma 80.6020(10)
_cell_formula_units_Z 2
_cell_length_a 11.0642(4)
_cell_length_b 11.1234(4)
_cell_length_c 11.6697(4)
_cell_measurement_reflns_used 9878
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 27.57
_cell_measurement_theta_min 3.00
_cell_volume 1249.97(8)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 149.94
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0236
_diffrn_reflns_av_unetI/netI 0.0765
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 30448
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.580
_diffrn_reflns_theta_min 2.736
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.924
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.6516
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour blue
_exptl_crystal_density_diffrn 1.515
_exptl_crystal_description block
_exptl_crystal_F_000 586
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.11
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.316
_refine_diff_density_min -0.315
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.789
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 401
_refine_ls_number_reflns 5778
_refine_ls_number_restraints 33
_refine_ls_restrained_S_all 0.790
_refine_ls_R_factor_all 0.0352
_refine_ls_R_factor_gt 0.0262
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0014P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0630
_refine_ls_wR_factor_ref 0.0646
_reflns_number_gt 4537
_reflns_number_total 5778
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file qf3043sup1.cif
_cod_data_source_block 2
_cod_database_code 2022276
_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 0.897
_shelx_estimated_absorpt_t_max 0.913
_shelx_hkl_file
;
-2 0 0 26.56 3.40
-2 0 0 29.48 3.50
-2 0 0 28.48 3.40
-2 0 0 30.66 3.50
-2 0 0 29.08 3.90
-2 0 0 27.24 3.40
2 0 0 30.00 3.50
2 0 0 27.60 3.40
2 0 0 28.00 3.90
2 0 0 28.40 3.30
2 0 0 26.64 3.40
-3 0 0 143.85 14.80
-3 0 0 142.49 14.90
-3 0 0 147.89 15.10
-3 0 0 144.29 15.00
-3 0 0 143.83 15.60
-3 0 0 142.49 15.00
3 0 0 144.91 15.00
3 0 0 142.83 14.80
3 0 0 140.95 15.60
3 0 0 140.57 15.00
3 0 0 143.53 14.90
3 0 0 143.09 14.90
3 0 0 142.15 15.00
-4 0 0 540.49 53.29
-4 0 0 539.57 53.49
-4 0 0 531.21 54.29
-4 0 0 529.81 53.49
4 0 0 540.51 53.59
4 0 0 527.73 54.29
4 0 0 538.57 53.49
4 0 0 526.45 53.29
-5 0 0 74.53 8.90
-5 0 0 73.59 9.00
-5 0 0 73.37 8.60
5 0 0 76.05 9.10
5 0 0 73.05 8.90
5 0 0 74.53 9.90
-6 0 0 163.04 17.70
-6 0 0 161.12 17.80
-6 0 0 158.00 17.40
6 0 0 161.36 18.90
6 0 0 160.44 18.90
6 0 0 161.50 17.90
6 0 0 159.72 17.70
-7 0 0 18.32 4.30
-7 0 0 18.00 4.40
-7 0 0 18.82 4.10
7 0 0 18.72 5.70
7 0 0 19.10 4.40
7 0 0 18.18 4.50
7 0 0 17.06 6.70
-8 0 0 13.04 4.00
-8 0 0 12.68 4.40
-8 0 0 12.60 4.40
8 0 0 12.98 4.50
8 0 0 16.38 6.00
8 0 0 12.50 4.40
8 0 0 13.60 5.70
-9 0 0 68.13 10.20
-9 0 0 66.63 9.40
-9 0 0 68.93 10.00
9 0 0 67.31 11.50
9 0 0 66.75 10.30
9 0 0 66.89 10.00
9 0 0 69.99 11.60
-10 0 0 27.98 7.20
-10 0 0 28.96 6.50
-10 0 0 27.98 7.10
10 0 0 28.68 8.30
10 0 0 29.78 7.30
10 0 0 27.48 7.00
10 0 0 29.76 8.40
-11 0 0 8.46 5.10
-11 0 0 9.26 6.30
-11 0 0 8.40 5.60
11 0 0 11.42 8.10
11 0 0 10.10 6.60
11 0 0 8.96 6.30
11 0 0 8.96 5.70
-12 0 0 50.21 10.60
-12 0 0 49.98 10.20
-12 0 0 48.82 9.50
12 0 0 50.03 10.80
12 0 0 48.86 10.30
12 0 0 51.07 10.70
12 0 0 49.44 11.20
-13 0 0 118.17 17.20
-13 0 0 121.01 17.70
-13 0 0 116.17 16.20
13 0 0 116.31 17.50
13 0 0 116.57 17.20
13 0 0 116.21 17.60
-14 0 0 4.78 6.10
-14 0 0 6.02 6.90
-14 0 0 4.78 7.00
14 0 0 5.48 7.10
14 0 0 4.80 7.00
14 0 0 5.24 7.30
13 -1 0 9.58 6.80
13 -1 0 12.14 9.00
13 -1 0 13.16 8.70
-13 1 0 12.28 8.90
-13 1 0 14.90 8.70
-13 1 0 12.90 7.80
12 -1 0 38.40 9.90
12 -1 0 39.48 10.10
12 -1 0 39.46 9.60
-12 1 0 41.82 9.70
-12 1 0 42.12 8.90
-12 1 0 37.22 9.80
11 -1 0 3.68 5.80
11 -1 0 2.90 5.00
11 -1 0 3.28 4.70
11 -1 0 2.62 4.30
-11 1 0 1.94 4.30
-11 1 0 4.50 4.50
-11 1 0 5.54 4.60
10 -1 0 2.30 5.00
10 -1 0 2.34 4.40
10 -1 0 3.68 4.10
10 -1 0 2.28 4.90
-10 1 0 .46 5.60
-10 1 0 2.42 3.30
-10 1 0 2.86 4.50
9 -1 0 .80 4.20
9 -1 0 1.64 3.10
9 -1 0 -.04 2.90
9 -1 0 1.84 4.20
-9 1 0 1.00 2.70
-9 1 0 .70 2.90
-9 1 0 1.06 2.90
8 -1 0 19.06 7.30
8 -1 0 18.62 7.10
8 -1 0 19.22 5.30
8 -1 0 19.48 5.00
-8 1 0 18.96 4.60
-8 1 0 17.86 5.10
-8 1 0 19.86 5.10
7 -1 0 18.40 4.70
7 -1 0 18.72 6.60
7 -1 0 15.88 6.40
7 -1 0 18.64 4.50
-7 1 0 16.42 4.10
-7 1 0 19.96 4.50
-7 1 0 18.28 4.50
6 -1 0 109.09 12.80
6 -1 0 109.37 12.70
6 -1 0 108.43 14.70
-6 1 0 107.89 12.60
-6 1 0 107.31 12.70
-6 1 0 102.69 12.30
5 -1 0 82.63 10.10
5 -1 0 83.75 12.00
5 -1 0 85.47 10.00
-5 1 0 85.05 9.80
-5 1 0 82.63 11.90
-5 1 0 83.45 10.10
-5 1 0 83.89 10.00
4 -1 0 61.51 7.40
4 -1 0 61.37 9.20
4 -1 0 62.23 7.60
-4 1 0 62.41 7.50
-4 1 0 62.85 7.30
-4 1 0 61.13 9.20
-4 1 0 60.47 7.50
3 -1 0 23.06 4.90
3 -1 0 23.32 3.40
3 -1 0 21.34 3.30
3 -1 0 22.80 3.30
3 -1 0 21.52 3.20
3 -1 0 23.02 3.30
-3 1 0 23.10 3.40
-3 1 0 21.70 3.20
-3 1 0 22.96 3.20
-3 1 0 23.00 3.30
-3 1 0 21.64 3.30
2 -1 0 271.17 29.70
2 -1 0 281.55 28.40
2 -1 0 286.93 28.30
2 -1 0 284.07 28.30
2 -1 0 285.97 28.30
2 -1 0 277.03 28.40
-2 1 0 291.77 28.40
-2 1 0 285.99 28.50
-2 1 0 278.31 28.30
-2 1 0 281.61 28.30
-2 1 0 282.53 28.40
-2 -1 0 1715.43 167.38
-2 -1 0 1758.74 167.38
-2 -1 0 1744.77 167.48
2 1 0 1664.17 167.38
2 1 0 1716.85 167.48
2 1 0 1681.69 167.38
2 1 0 1741.37 167.48
2 1 0 1666.55 167.28
2 1 0 1667.09 167.48
-3 -1 0 551.42 55.39
-3 -1 0 561.34 55.49
-3 -1 0 564.52 55.29
-3 -1 0 558.84 55.49
-3 -1 0 565.46 55.39
3 1 0 558.42 55.39
3 1 0 558.62 55.49
3 1 0 559.80 55.39
3 1 0 562.36 55.39
3 1 0 574.52 55.49
3 1 0 534.47 55.29
3 1 0 544.69 55.39
3 1 0 561.12 55.29
-4 -1 0 64.91 7.60
-4 -1 0 63.69 7.70
-4 -1 0 67.19 7.40
-4 -1 0 65.31 7.40
-4 -1 0 64.83 7.50
-4 -1 0 64.29 7.70
4 1 0 65.73 7.30
4 1 0 63.81 7.60
4 1 0 65.41 7.40
4 1 0 62.27 7.30
4 1 0 65.09 7.50
4 1 0 66.29 7.70
4 1 0 65.49 7.40
4 1 0 63.33 7.30
-5 -1 0 222.62 23.50
-5 -1 0 222.62 23.40
-5 -1 0 225.54 23.30
-5 -1 0 231.76 23.10
-5 -1 0 215.92 22.90
5 1 0 221.54 23.00
5 1 0 223.38 23.30
5 1 0 210.28 22.90
5 1 0 225.24 23.50
5 1 0 227.66 23.20
5 1 0 224.42 23.30
-6 -1 0 35.08 4.90
-6 -1 0 36.02 5.40
-6 -1 0 33.26 5.90
-6 -1 0 34.02 5.50
-6 -1 0 34.90 5.20
6 1 0 35.48 5.40
6 1 0 34.76 5.60
6 1 0 32.28 6.30
6 1 0 30.38 4.80
6 1 0 34.14 4.90
6 1 0 35.92 5.50
-7 -1 0 368.72 38.40
-7 -1 0 373.82 38.10
-7 -1 0 373.40 37.80
-7 -1 0 364.60 38.50
-7 -1 0 363.14 38.70
7 1 0 376.76 38.50
7 1 0 367.64 38.70
7 1 0 368.36 37.70
7 1 0 375.40 38.50
7 1 0 375.00 38.70
-8 -1 0 270.79 27.80
-8 -1 0 264.15 28.30
-8 -1 0 250.09 27.20
-8 -1 0 257.87 28.10
8 1 0 265.97 28.20
8 1 0 262.65 27.20
8 1 0 263.89 28.20
8 1 0 245.58 29.40
8 1 0 266.27 28.40
-9 -1 0 -.24 2.60
-9 -1 0 -.22 2.80
-9 -1 0 .46 2.60
9 1 0 1.02 2.70
9 1 0 .90 2.90
9 1 0 .66 2.90
9 1 0 .08 2.60
-10 -1 0 12.88 5.50
-10 -1 0 10.88 4.80
-10 -1 0 10.70 5.70
10 1 0 10.64 5.70
10 1 0 12.72 5.80
10 1 0 11.82 5.80
10 1 0 11.72 5.40
-11 -1 0 78.41 12.30
-11 -1 0 82.93 11.70
-11 -1 0 79.91 13.50
11 1 0 85.37 11.70
11 1 0 81.57 13.00
11 1 0 80.33 12.30
11 1 0 80.21 11.80
11 1 0 82.39 16.90
-12 -1 0 86.53 15.50
-12 -1 0 95.83 14.50
-12 -1 0 97.91 14.30
12 1 0 97.23 12.70
12 1 0 91.11 12.70
12 1 0 97.33 14.40
12 1 0 96.99 14.60
12 1 0 102.23 14.80
-13 -1 0 .78 5.20
-13 -1 0 .88 5.30
-13 -1 0 1.66 4.90
13 1 0 2.06 5.70
13 1 0 1.36 5.40
13 1 0 .08 5.50
-14 -1 0 6.00 6.00
-14 -1 0 2.70 6.50
-14 -1 0 5.00 6.80
14 1 0 5.94 7.20
14 1 0 4.08 6.50
14 1 0 5.06 7.00
13 -2 0 20.78 10.20
13 -2 0 24.62 10.00
13 -2 0 20.80 10.20
-13 2 0 24.44 10.60
-13 2 0 25.74 8.80
12 -2 0 5.44 5.80
12 -2 0 7.56 5.50
-12 2 0 3.26 5.20
-12 2 0 7.78 5.20
-12 2 0 4.76 5.40
11 -2 0 .18 4.50
11 -2 0 -.20 6.10
11 -2 0 .18 4.30
-11 2 0 -.48 4.10
-11 2 0 .42 3.90
-11 2 0 2.20 4.60
10 -2 0 22.66 10.60
10 -2 0 17.54 10.40
10 -2 0 22.84 7.70
10 -2 0 22.70 10.30
-10 2 0 22.54 10.40
-10 2 0 22.62 6.40
-10 2 0 21.70 8.30
9 -2 0 20.02 5.90
9 -2 0 19.04 9.20
9 -2 0 18.70 6.30
9 -2 0 17.76 8.80
-9 2 0 20.96 6.10
-9 2 0 18.74 6.00
-9 2 0 18.64 5.40
8 -2 0 42.80 10.60
8 -2 0 47.22 10.90
8 -2 0 44.56 7.50
8 -2 0 45.00 8.00
-8 2 0 41.40 7.10
-8 2 0 41.82 7.50
-8 2 0 43.36 7.70
7 -2 0 1.34 2.60
7 -2 0 1.20 2.30
7 -2 0 .54 3.50
-7 2 0 .68 2.10
-7 2 0 .72 2.30
-7 2 0 .62 2.40
6 -2 0 130.67 15.20
6 -2 0 136.05 15.60
6 -2 0 130.29 18.30
-6 2 0 131.49 15.20
-6 2 0 129.99 15.00
-6 2 0 136.21 18.40
-6 2 0 134.71 15.40
5 -2 0 108.53 16.30
5 -2 0 114.61 13.30
5 -2 0 115.61 13.30
-5 2 0 116.51 13.10
-5 2 0 109.65 14.20
-5 2 0 114.77 13.30
4 -2 0 426.44 46.30
4 -2 0 435.04 43.60
4 -2 0 431.04 43.90
-4 2 0 433.42 43.60
-4 2 0 426.04 43.60
-4 2 0 431.08 43.70
3 -2 0 7.42 4.10
3 -2 0 8.14 2.10
3 -2 0 7.76 2.30
-3 2 0 8.50 2.20
-3 2 0 7.88 2.10
-3 2 0 7.78 2.20
-3 2 0 7.76 4.30
-3 2 0 7.40 2.60
2 -2 0 830.40 83.39
2 -2 0 841.66 83.69
2 -2 0 819.86 85.69
2 -2 0 863.09 83.49
2 -2 0 866.01 83.49
2 -2 0 853.45 83.29
-2 2 0 827.26 83.59
-2 2 0 856.33 83.39
-2 2 0 846.40 83.59
-2 2 0 841.70 85.79
-2 2 0 837.74 83.49
-2 2 0 847.86 83.39
1 -2 0 4.00 1.30
1 -2 0 4.52 1.50
1 -2 0 3.76 1.30
1 -2 0 4.34 3.30
1 -2 0 4.48 1.20
1 -2 0 4.48 1.20
-1 2 0 4.26 1.30
-1 2 0 4.22 1.10
-1 2 0 3.44 2.50
-1 2 0 4.32 1.50
-1 2 0 4.02 1.30
0 -2 0 436.74 44.70
0 -2 0 454.71 43.20
0 -2 0 437.02 43.20
0 2 0 446.92 43.20
0 2 0 397.96 43.10
0 2 0 434.98 43.20
0 2 0 433.48 44.60
-1 -2 0 22.64 3.90
-1 -2 0 21.22 3.00
1 2 0 21.90 2.90
1 2 0 22.46 3.10
1 2 0 21.86 3.90
-2 -2 0 4.46 1.30
-2 -2 0 4.46 1.40
-2 -2 0 4.50 1.40
-2 -2 0 4.36 1.60
-2 -2 0 4.66 1.80
2 2 0 4.40 1.60
2 2 0 4.04 1.80
2 2 0 4.90 1.40
2 2 0 4.06 1.50
2 2 0 4.32 1.30
2 2 0 4.48 1.40
-3 -2 0 2.54 1.70
-3 -2 0 2.52 1.40
-3 -2 0 2.80 1.40
-3 -2 0 3.00 1.50
-3 -2 0 3.18 1.30
3 2 0 2.88 1.40
3 2 0 2.18 1.40
3 2 0 2.94 1.40
3 2 0 2.04 1.50
3 2 0 2.30 1.70
3 2 0 2.82 1.40
3 2 0 2.50 1.70
3 2 0 3.16 1.40
-4 -2 0 92.55 10.20
-4 -2 0 89.59 10.20
-4 -2 0 92.71 10.00
-4 -2 0 90.79 10.00
-4 -2 0 92.35 10.00
4 2 0 91.99 10.20
4 2 0 90.57 10.40
4 2 0 90.79 10.00
4 2 0 89.15 10.30
4 2 0 89.07 9.90
4 2 0 90.45 10.00
4 2 0 84.73 10.00
4 2 0 89.33 11.00
4 2 0 91.71 10.10
4 2 0 90.97 10.00
-5 -2 0 7.42 2.70
-5 -2 0 6.68 2.60
-5 -2 0 7.12 2.40
-5 -2 0 9.04 2.40
-5 -2 0 7.50 2.70
5 2 0 8.40 2.30
5 2 0 7.38 2.60
5 2 0 6.90 2.40
5 2 0 6.36 2.50
5 2 0 8.04 2.60
-6 -2 0 146.07 15.60
-6 -2 0 143.89 16.10
-6 -2 0 139.09 15.40
-6 -2 0 137.09 15.90
6 2 0 146.13 16.00
6 2 0 127.85 17.40
6 2 0 139.63 16.60
6 2 0 147.49 15.60
-7 -2 0 175.68 19.50
-7 -2 0 176.18 19.60
-7 -2 0 178.28 19.80
-7 -2 0 178.68 19.40
-7 -2 0 179.68 19.30
7 2 0 177.26 19.40
7 2 0 180.42 19.80
7 2 0 180.28 19.60
7 2 0 175.24 19.60
-8 -2 0 42.62 6.50
-8 -2 0 41.96 7.10
-8 -2 0 42.46 6.60
-8 -2 0 40.96 6.90
-8 -2 0 43.98 6.90
8 2 0 42.54 7.10
8 2 0 42.38 6.90
8 2 0 42.38 6.80
8 2 0 40.38 6.90
-9 -2 0 4.28 3.30
-9 -2 0 6.58 3.90
-9 -2 0 6.36 3.70
-9 -2 0 5.70 4.10
-9 -2 0 5.48 3.30
9 2 0 5.44 3.20
9 2 0 6.56 4.40
9 2 0 6.34 4.60
9 2 0 6.50 4.60
-10 -2 0 31.32 7.30
-10 -2 0 33.28 7.10
-10 -2 0 32.04 6.70
10 2 0 34.78 7.40
10 2 0 34.28 6.60
10 2 0 34.32 7.60
10 2 0 34.74 7.70
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11 2 0 134.49 17.50
11 2 0 128.93 19.30
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-12 -2 0 62.17 11.00
-12 -2 0 61.33 11.10
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12 2 0 63.07 11.60
12 2 0 65.99 11.70
12 2 0 64.69 11.20
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13 2 0 6.12 5.10
13 2 0 4.46 6.00
13 2 0 3.42 5.60
13 2 0 4.58 5.70
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-14 -2 0 14.22 8.50
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14 2 0 12.24 7.40
14 2 0 13.18 9.40
14 2 0 15.12 8.20
14 2 0 15.32 10.20
13 -3 0 3.46 6.90
13 -3 0 3.10 7.00
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12 -3 0 2.64 5.70
12 -3 0 -.12 5.40
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11 -3 0 55.21 10.90
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10 -3 0 41.46 13.60
10 -3 0 42.36 9.60
10 -3 0 43.02 14.00
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9 -3 0 6.54 6.10
9 -3 0 6.48 4.40
9 -3 0 4.84 4.00
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8 -3 0 26.68 10.20
8 -3 0 25.14 6.10
8 -3 0 22.02 9.40
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7 -3 0 99.11 12.90
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6 -3 0 46.58 7.00
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3 -3 0 198.40 21.10
3 -3 0 200.18 20.60
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2 -3 0 150.16 15.70
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0 3 0 16.06 2.60
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3 3 0 260.17 27.10
3 3 0 273.27 27.20
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4 3 0 807.56 79.79
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4 3 0 779.64 80.09
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4 3 0 811.12 79.89
4 3 0 767.80 79.79
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8 3 0 26.08 5.70
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9 3 0 -.14 2.80
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9 3 0 .32 2.90
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7 -4 0 .74 3.10
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3 -4 0 129.55 18.50
3 -4 0 128.51 14.10
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2 -4 0 646.90 66.29
2 -4 0 662.89 66.39
2 -4 0 685.01 67.19
2 -4 0 674.59 66.49
2 -4 0 674.77 70.89
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3 4 0 303.27 33.90
3 4 0 321.65 33.30
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4 4 0 14.90 6.00
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8 4 0 .50 2.20
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14 4 0 36.96 11.20
14 4 0 42.70 14.30
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14 4 0 41.30 11.40
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10 -5 0 31.10 9.50
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7 -5 0 91.45 13.00
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4 -5 0 37.78 11.00
4 -5 0 38.14 6.60
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3 -5 0 328.65 33.70
3 -5 0 332.61 34.90
3 -5 0 343.21 39.80
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2 -5 0 382.26 43.70
2 -5 0 378.14 39.10
2 -5 0 370.34 38.40
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2 5 0 196.12 24.20
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3 5 0 117.55 13.90
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4 5 0 25.68 5.40
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5 5 0 196.50 22.30
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9 5 0 79.09 11.30
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12 5 0 .42 4.70
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13 5 0 7.40 5.90
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13 5 0 6.12 5.90
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11 -6 0 11.76 7.60
11 -6 0 10.28 6.70
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9 -6 0 .54 4.90
9 -6 0 .60 7.50
9 -6 0 .02 4.60
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8 -6 0 38.28 14.90
8 -6 0 41.80 9.30
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8 -6 0 34.54 14.80
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7 -6 0 141.89 17.50
7 -6 0 134.31 21.20
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6 -6 0 145.47 18.10
6 -6 0 141.45 23.90
6 -6 0 141.03 16.80
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5 -6 0 1.02 3.20
5 -6 0 .00 5.70
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4 -6 0 52.27 7.60
4 -6 0 52.45 13.70
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3 -6 0 355.40 42.80
3 -6 0 348.43 36.00
3 -6 0 351.96 37.20
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-3 6 0 351.48 36.30
-3 6 0 360.44 42.90
2 -6 0 192.74 21.20
2 -6 0 199.48 22.00
2 -6 0 199.48 27.10
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1 -6 0 10.14 3.70
1 -6 0 9.00 4.20
1 -6 0 11.24 7.70
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0 -6 0 281.27 30.60
0 -6 0 293.39 35.30
0 -6 0 292.05 30.80
0 6 0 297.63 31.00
0 6 0 294.99 30.70
0 6 0 288.81 35.10
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3 6 0 28.50 5.10
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3 -8 0 .30 3.50
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5 5 -2 90.87 11.10
5 5 -2 92.97 11.70
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4 5 -2 65.89 8.90
4 5 -2 66.15 8.40
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-4 -5 2 64.95 9.60
3 5 -2 23.24 4.80
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2 5 -2 36.46 5.90
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-2 -5 2 34.36 6.40
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1 5 -2 20.18 4.00
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0 -5 2 3.32 4.60
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1 -5 2 25.24 9.10
1 -5 2 25.70 5.20
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2 -5 2 63.39 13.70
2 -5 2 60.21 13.40
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3 -5 2 231.52 24.80
3 -5 2 232.10 31.20
3 -5 2 236.42 31.50
3 -5 2 226.00 25.40
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4 -5 2 3.98 5.90
4 -5 2 6.74 4.40
4 -5 2 6.56 7.10
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5 -5 2 2.12 2.60
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6 -5 2 3.34 3.80
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7 -5 2 78.77 11.40
7 -5 2 83.25 19.00
7 -5 2 79.57 18.70
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8 -5 2 202.36 31.20
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4 4 -2 3.56 2.40
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3 4 -2 17.54 3.90
3 4 -2 17.52 3.60
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-3 -4 2 16.62 4.30
-3 -4 2 18.62 5.90
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2 4 -2 82.87 10.10
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1 4 -2 24.48 4.40
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0 -4 2 9.12 2.90
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1 -4 2 143.25 15.90
1 -4 2 133.47 19.80
1 -4 2 140.19 15.70
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2 -4 2 104.67 12.00
2 -4 2 102.73 16.60
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3 -4 2 28.46 9.30
3 -4 2 26.74 4.70
3 -4 2 29.00 9.50
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4 -4 2 4.68 2.60
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5 -4 2 90.65 17.20
5 -4 2 94.55 11.40
5 -4 2 91.75 12.10
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6 -4 2 1.10 5.10
6 -4 2 1.58 3.10
6 -4 2 1.12 6.00
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7 -4 2 128.77 21.90
7 -4 2 128.45 15.60
7 -4 2 125.95 16.50
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-8 4 -2 70.75 10.60
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8 -4 2 68.01 12.50
8 -4 2 66.95 10.60
8 -4 2 71.77 16.90
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9 -4 2 .76 4.50
9 -4 2 1.70 7.50
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12 -4 2 4.58 7.50
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13 3 -2 1.86 5.30
13 3 -2 .26 5.70
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12 3 -2 24.90 8.50
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11 3 -2 154.72 19.40
11 3 -2 149.65 18.40
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-11 -3 2 142.67 19.00
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10 3 -2 173.88 20.90
10 3 -2 177.40 20.80
10 3 -2 180.24 21.20
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8 3 -2 96.37 11.90
8 3 -2 96.41 12.70
8 3 -2 96.43 12.20
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-8 -3 2 91.91 12.00
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7 3 -2 109.61 13.20
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7 3 -2 110.11 13.20
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-7 -3 2 107.51 12.70
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-7 -3 2 102.77 14.70
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6 3 -2 198.20 21.40
6 3 -2 198.72 21.50
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-6 -3 2 198.26 21.50
-6 -3 2 195.88 21.40
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5 3 -2 503.51 53.19
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-5 -3 2 531.31 53.09
-5 -3 2 492.15 53.09
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4 3 -2 563.58 56.19
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-4 -3 2 571.80 57.49
-4 -3 2 550.40 57.69
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3 3 -2 6.68 2.70
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2 3 -2 255.41 26.50
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-2 -3 2 261.71 29.10
1 3 -2 98.15 11.20
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-1 -3 2 96.33 11.40
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0 3 -2 4.16 2.10
0 3 -2 4.08 2.10
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0 -3 2 3.74 2.10
0 -3 2 4.08 3.50
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2 -3 2 96.67 15.00
2 -3 2 91.75 10.80
2 -3 2 95.49 11.00
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3 -3 2 10.18 2.70
3 -3 2 10.68 4.20
3 -3 2 11.98 6.70
3 -3 2 11.50 6.70
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-4 3 -2 167.20 17.90
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4 -3 2 163.04 22.90
4 -3 2 164.98 17.90
4 -3 2 168.14 22.80
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-5 3 -2 163.12 18.10
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5 -3 2 164.56 23.00
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-6 3 -2 121.23 14.20
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6 -3 2 120.93 19.40
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7 -3 2 3.36 3.50
7 -3 2 3.86 5.60
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8 -3 2 145.73 23.60
8 -3 2 145.51 23.30
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9 -3 2 2.86 7.00
9 -3 2 2.66 4.60
9 -3 2 1.14 5.60
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10 -3 2 61.23 10.70
10 -3 2 61.79 11.40
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12 -3 2 10.96 6.50
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14 2 -2 15.64 9.70
14 2 -2 9.80 7.50
14 2 -2 10.10 7.80
-14 -2 2 10.18 7.00
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13 2 -2 7.90 5.50
13 2 -2 6.48 5.70
13 2 -2 8.80 6.10
-13 -2 2 8.82 5.90
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11 2 -2 144.87 17.90
11 2 -2 145.39 17.90
-11 -2 2 148.47 18.10
-11 -2 2 132.25 21.60
-11 -2 2 130.23 21.60
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10 2 -2 168.82 19.60
10 2 -2 165.04 20.10
10 2 -2 161.84 19.20
10 2 -2 165.34 19.60
-10 -2 2 162.74 19.60
-10 -2 2 165.12 19.70
-10 -2 2 164.78 19.20
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9 2 -2 8.30 5.10
9 2 -2 9.00 4.60
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-9 -2 2 8.00 4.70
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8 2 -2 139.59 16.00
8 2 -2 140.13 16.20
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8 2 -2 141.67 16.10
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-8 -2 2 133.05 16.00
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-7 -2 2 255.97 27.30
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-7 -2 2 247.26 27.90
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6 2 -2 4.18 3.10
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-6 -2 2 4.50 3.00
-6 -2 2 4.84 4.30
-6 -2 2 5.12 2.80
-6 -2 2 4.10 3.10
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5 2 -2 .80 1.60
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4 2 -2 301.49 31.70
4 2 -2 319.41 32.90
4 2 -2 312.91 32.20
-4 -2 2 312.99 32.60
-4 -2 2 314.71 32.20
-4 -2 2 318.35 32.40
-4 -2 2 312.63 32.80
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3 2 -2 1439.96 138.89
3 2 -2 1352.30 139.89
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-3 -2 2 1430.02 138.89
-3 -2 2 1426.84 139.09
2 2 -2 728.75 70.59
2 2 -2 731.15 70.39
2 2 -2 710.45 72.19
-2 -2 2 665.73 72.09
-2 -2 2 700.17 70.69
1 2 -2 114.77 12.60
1 2 -2 117.75 12.50
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-1 -2 2 115.81 12.40
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0 2 -2 1792.70 175.88
0 2 -2 1776.76 178.68
0 2 -2 1747.97 176.08
0 -2 2 1767.54 178.68
0 -2 2 1765.50 176.08
0 -2 2 1843.74 175.78
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-1 2 -2 487.47 49.20
-1 2 -2 496.01 49.40
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1 -2 2 490.77 49.50
1 -2 2 495.91 52.59
1 -2 2 495.85 49.60
1 -2 2 500.51 49.30
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2 -2 2 490.97 48.60
2 -2 2 492.29 49.00
2 -2 2 488.43 48.50
2 -2 2 482.07 52.49
2 -2 2 492.83 52.49
2 -2 2 483.19 48.80
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-3 2 -2 22.14 3.80
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-3 2 -2 21.70 4.00
3 -2 2 24.02 3.70
3 -2 2 21.90 7.00
3 -2 2 23.04 3.60
3 -2 2 23.94 4.10
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4 -2 2 5.38 3.70
4 -2 2 6.00 2.60
4 -2 2 4.26 3.80
4 -2 2 5.70 5.80
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5 -2 2 132.29 14.80
5 -2 2 129.07 19.00
5 -2 2 134.05 15.30
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6 -2 2 143.25 20.60
6 -2 2 143.11 16.80
6 -2 2 142.59 16.30
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-7 2 -2 3.34 2.50
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8 -2 2 12.86 9.10
8 -2 2 10.46 4.90
8 -2 2 10.32 8.90
8 -2 2 11.28 5.30
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-9 2 -2 2.06 4.20
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9 -2 2 3.94 3.80
9 -2 2 3.00 4.80
9 -2 2 2.16 5.80
9 -2 2 1.32 5.90
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-10 2 -2 39.28 8.80
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10 -2 2 41.96 13.80
10 -2 2 39.50 9.40
10 -2 2 38.16 13.30
10 -2 2 41.76 9.00
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-11 2 -2 31.06 8.50
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11 -2 2 31.08 9.30
11 -2 2 29.86 8.60
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12 -2 2 4.90 6.10
12 -2 2 5.32 5.80
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13 -2 2 30.90 12.10
13 -2 2 35.46 11.70
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14 1 -2 2.62 6.50
14 1 -2 4.30 6.30
14 1 -2 3.42 7.10
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13 1 -2 -.06 5.60
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12 1 -2 22.42 8.70
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1 1 -3 996.72 94.89
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2 3 -5 14.46 4.20
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6 -4 6 21.12 15.80
6 -4 6 15.58 9.80
6 -4 6 15.60 10.10
6 -4 6 17.60 6.30
6 -4 6 19.90 15.40
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7 -4 6 30.38 9.00
7 -4 6 25.04 17.50
7 -4 6 26.40 7.60
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8 -4 6 6.52 5.90
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9 -4 6 9.44 6.90
9 -4 6 9.44 6.20
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11 3 -6 3.04 5.50
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5 3 -6 33.66 10.30
5 3 -6 35.32 7.30
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4 3 -6 .56 2.80
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3 3 -6 54.99 8.50
3 3 -6 52.39 8.50
3 3 -6 50.63 12.80
-3 -3 6 51.77 13.10
-3 -3 6 49.86 9.10
2 3 -6 167.72 19.80
2 3 -6 175.90 25.40
2 3 -6 173.60 20.00
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-2 -3 6 166.84 20.50
1 3 -6 4.66 5.20
1 3 -6 5.38 3.20
1 3 -6 5.08 3.40
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1 -3 6 49.44 14.30
1 -3 6 52.53 9.00
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2 -3 6 281.29 30.80
2 -3 6 284.91 37.90
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3 -3 6 81.01 11.80
3 -3 6 84.43 18.60
3 -3 6 81.55 10.90
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4 -3 6 -1.20 5.40
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5 -3 6 14.20 6.10
5 -3 6 16.08 13.80
5 -3 6 14.12 5.20
5 -3 6 15.62 6.00
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6 -3 6 193.14 22.30
6 -3 6 195.86 23.10
6 -3 6 204.34 31.80
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7 -3 6 47.44 14.40
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7 -3 6 51.95 17.70
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-8 -2 6 74.91 16.10
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-7 -2 6 .24 3.80
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3 2 -6 86.89 15.50
3 2 -6 84.45 11.20
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2 2 -6 119.85 19.10
2 2 -6 118.95 14.20
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-2 -2 6 111.71 21.90
1 2 -6 12.52 8.10
1 2 -6 13.98 4.40
1 2 -6 13.06 4.00
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-1 2 -6 52.27 8.00
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1 -2 6 51.69 13.20
1 -2 6 52.03 8.50
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2 -2 6 294.65 32.10
2 -2 6 284.11 38.30
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3 -2 6 20.72 5.80
3 -2 6 16.90 10.40
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4 -2 6 24.04 6.10
4 -2 6 30.64 16.90
4 -2 6 26.78 5.80
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5 -2 6 139.43 16.80
5 -2 6 144.65 28.30
5 -2 6 134.67 16.70
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6 -2 6 5.32 6.90
6 -2 6 6.68 5.10
6 -2 6 8.70 5.50
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7 -2 6 78.75 19.20
7 -2 6 75.45 11.30
7 -2 6 76.95 12.00
7 -2 6 75.37 10.80
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8 -2 6 12.34 7.20
8 -2 6 11.52 7.80
8 -2 6 11.72 8.80
8 -2 6 9.72 9.50
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9 -2 6 48.82 10.20
9 -2 6 53.63 21.90
9 -2 6 47.88 10.80
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11 1 -6 23.58 8.30
11 1 -6 27.14 9.60
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10 1 -6 67.23 11.40
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9 1 -6 15.58 7.10
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8 1 -6 3.28 3.80
8 1 -6 2.64 6.00
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-8 -1 6 3.34 4.10
-8 -1 6 3.80 4.70
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7 1 -6 180.12 21.10
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7 1 -6 182.80 23.60
-7 -1 6 163.22 22.90
-7 -1 6 180.48 21.50
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6 1 -6 68.43 10.20
6 1 -6 67.09 9.20
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-6 -1 6 66.51 10.40
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5 1 -6 14.34 4.90
5 1 -6 13.30 4.20
5 1 -6 12.88 4.40
-5 -1 6 11.80 7.20
-5 -1 6 11.90 4.70
-5 -1 6 12.52 5.20
4 1 -6 2.90 2.70
4 1 -6 4.74 2.80
4 1 -6 3.36 4.30
-4 -1 6 3.22 2.70
-4 -1 6 3.96 3.10
-4 -1 6 4.16 4.60
3 1 -6 260.45 27.70
3 1 -6 261.23 27.90
3 1 -6 258.27 31.90
-3 -1 6 259.25 27.80
-3 -1 6 249.30 31.90
-3 -1 6 255.45 28.40
2 1 -6 .84 2.20
2 1 -6 .22 3.90
2 1 -6 1.50 2.00
-2 -1 6 .90 2.60
-2 -1 6 .10 4.30
1 1 -6 92.41 16.20
1 1 -6 100.73 12.00
1 1 -6 94.57 11.60
-1 -1 6 95.83 16.80
-1 -1 6 93.95 12.30
0 1 -6 3.80 4.80
0 1 -6 3.12 2.50
0 1 -6 3.50 2.30
0 -1 6 3.62 5.30
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1 -1 6 13.38 4.50
1 -1 6 13.20 8.50
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3 -1 6 4.74 5.00
3 -1 6 7.28 4.20
3 -1 6 6.32 4.30
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4 -1 6 90.77 12.00
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5 -1 6 25.04 13.00
5 -1 6 29.02 6.00
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6 -1 6 210.18 24.10
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6 -1 6 211.60 23.70
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7 -1 6 62.67 10.30
7 -1 6 64.29 9.60
7 -1 6 65.65 17.10
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-8 1 -6 9.32 5.30
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8 -1 6 8.36 5.60
8 -1 6 8.78 6.50
8 -1 6 6.40 7.30
8 -1 6 8.02 7.80
8 -1 6 8.48 4.90
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-9 1 -6 199.18 23.00
-9 1 -6 200.62 24.40
9 -1 6 202.38 24.70
9 -1 6 205.92 32.70
9 -1 6 196.50 24.10
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10 -1 6 122.39 17.80
10 -1 6 119.33 16.90
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-11 1 -6 1.32 5.40
11 -1 6 .50 5.70
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12 -1 6 14.22 10.40
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12 0 -6 59.13 12.00
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10 0 -6 25.42 8.40
10 0 -6 23.06 8.30
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-10 0 6 26.10 9.10
-10 0 6 22.80 7.70
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9 0 -6 1.92 4.50
9 0 -6 1.52 4.30
9 0 -6 2.58 3.80
-9 0 6 1.86 4.40
-9 0 6 1.88 8.20
-9 0 6 2.26 4.20
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8 0 -6 107.77 13.70
8 0 -6 100.75 15.90
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-8 0 6 98.71 13.70
7 0 -6 21.08 5.50
7 0 -6 19.34 6.00
7 0 -6 20.54 5.70
7 0 -6 19.46 7.70
-7 0 6 19.66 5.70
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6 0 -6 99.29 12.20
6 0 -6 97.73 12.80
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-6 0 6 95.67 12.80
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5 0 -6 11.10 6.60
5 0 -6 12.88 4.10
5 0 -6 13.08 4.60
-5 0 6 14.10 7.00
-5 0 6 10.58 4.70
-5 0 6 11.78 4.20
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4 0 -6 9.54 3.70
4 0 -6 8.72 3.90
4 0 -6 8.56 6.20
-4 0 6 7.70 6.40
-4 0 6 9.00 3.70
-4 0 6 7.50 4.20
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3 0 -6 34.60 5.60
3 0 -6 34.46 5.40
3 0 -6 32.20 5.90
-3 0 6 32.46 6.20
-3 0 6 33.66 5.70
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2 0 -6 327.89 36.20
2 0 -6 355.36 35.80
2 0 -6 350.48 40.80
-2 0 6 353.98 37.10
-2 0 6 354.02 36.30
-2 0 6 348.13 40.90
1 0 -6 182.74 19.90
1 0 -6 183.90 19.40
1 0 -6 183.38 20.30
1 0 -6 191.38 24.80
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-1 0 6 183.70 20.70
0 0 -6 23.92 4.90
0 0 -6 24.72 4.20
0 0 -6 24.32 8.60
0 0 -6 21.18 4.90
0 0 6 25.36 5.30
0 0 6 24.72 8.90
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-1 0 -6 13.00 3.70
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1 0 6 12.88 7.80
1 0 6 13.10 4.20
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3 0 6 81.31 16.00
3 0 6 84.25 10.20
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-4 0 -6 32.80 10.70
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4 0 6 33.60 11.20
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4 0 6 32.90 6.40
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-5 0 -6 255.77 27.60
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5 0 6 248.06 27.30
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11 -1 -6 30.36 9.50
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8 -1 -6 192.04 23.20
8 -1 -6 198.24 25.60
8 -1 -6 198.68 22.70
8 -1 -6 193.76 23.40
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7 -1 -6 26.88 6.30
7 -1 -6 25.48 6.40
7 -1 -6 25.34 5.80
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5 -1 -6 6.70 3.40
5 -1 -6 6.60 3.90
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4 -1 -6 4.32 2.70
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3 -1 -6 6.98 3.00
3 -1 -6 7.48 3.40
3 -1 -6 7.88 6.40
3 -1 -6 7.68 3.30
-3 1 6 7.38 3.20
-3 1 6 6.52 3.70
2 -1 -6 46.56 6.50
2 -1 -6 46.00 6.90
2 -1 -6 47.66 10.30
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6 8 13 24.10 11.10
-7 -8 -13 34.36 10.20
-7 -8 -13 38.68 10.80
7 8 13 37.74 11.10
7 8 13 31.54 12.50
-8 -8 -13 26.90 10.60
8 8 13 27.52 13.30
8 8 13 30.80 11.00
5 -9 -13 13.76 9.60
-5 9 13 13.76 9.80
4 -9 -13 37.04 11.10
4 -9 -13 38.50 10.70
-4 9 13 43.46 12.20
3 -9 -13 48.86 11.50
3 -9 -13 52.13 11.10
-3 9 13 51.31 12.80
2 -9 -13 11.30 8.20
2 -9 -13 16.56 8.40
-2 9 13 11.40 9.50
1 -9 -13 92.21 14.50
1 -9 -13 83.81 15.90
-1 9 13 98.47 15.90
0 -9 -13 46.96 26.20
0 -9 -13 34.34 11.40
0 -9 -13 31.66 9.20
0 -9 -13 31.08 10.80
0 9 13 29.40 20.50
0 9 13 31.46 10.60
-1 -9 -13 16.76 12.20
-1 -9 -13 21.40 8.40
-1 -9 -13 17.52 12.20
-1 -9 -13 23.48 12.60
1 9 13 22.12 15.50
1 9 13 18.90 9.70
-2 -9 -13 82.69 13.20
-2 -9 -13 90.19 24.00
-2 -9 -13 89.89 14.10
2 9 13 91.07 16.00
2 9 13 85.69 25.80
-3 -9 -13 90.05 13.60
-3 -9 -13 89.97 24.90
-3 -9 -13 89.59 14.10
3 9 13 87.79 15.80
3 9 13 91.31 25.90
-4 -9 -13 60.91 11.50
-4 -9 -13 69.11 12.40
4 9 13 74.81 37.70
4 9 13 66.43 14.20
-5 -9 -13 -.40 5.00
-5 -9 -13 1.78 5.50
5 9 13 2.84 7.30
-6 -9 -13 77.69 13.30
-6 -9 -13 78.79 14.30
6 9 13 78.09 14.30
6 9 13 84.21 16.10
-7 -9 -13 61.17 12.70
-7 -9 -13 58.95 13.00
7 9 13 57.51 13.00
7 9 13 65.15 15.00
4 -10 -13 2.54 11.40
3 -10 -13 19.98 9.70
-3 10 13 20.28 10.70
2 -10 -13 28.04 9.80
-2 10 13 30.42 11.00
1 -10 -13 10.00 6.50
1 -10 -13 12.16 7.70
-1 10 13 12.08 9.50
0 -10 -13 21.26 8.80
0 -10 -13 24.40 8.20
0 -10 -13 27.36 19.80
0 10 13 26.32 10.60
0 10 13 26.70 18.20
-1 -10 -13 10.72 6.00
-1 -10 -13 10.50 12.60
-1 -10 -13 10.44 7.20
1 10 13 6.44 12.00
1 10 13 12.24 9.50
-2 -10 -13 56.63 30.00
-2 -10 -13 46.24 10.10
-2 -10 -13 48.38 10.80
2 10 13 45.42 12.30
2 10 13 44.18 23.00
-3 -10 -13 26.72 8.90
-3 -10 -13 29.54 9.30
3 10 13 29.64 10.80
3 10 13 25.84 22.80
-4 -10 -13 12.74 8.40
-4 -10 -13 11.80 7.80
4 10 13 8.86 7.40
-5 -10 -13 57.25 12.10
-5 -10 -13 54.35 11.50
5 10 13 57.51 14.00
-6 -10 -13 95.47 16.10
-6 -10 -13 104.27 15.80
6 10 13 96.95 18.10
-7 -10 -13 18.52 9.90
-7 -10 -13 21.34 12.30
7 10 13 19.42 13.90
7 10 13 21.94 10.90
2 -11 -13 1.30 6.00
2 -11 -13 2.00 6.40
-2 11 13 .94 7.10
1 -11 -13 -.26 5.10
1 -11 -13 -.54 5.80
-1 11 13 .80 7.00
0 -11 -13 1.10 5.10
0 -11 -13 1.82 5.70
0 11 13 2.34 6.70
-1 -11 -13 11.48 8.30
-1 -11 -13 9.64 6.00
-1 -11 -13 8.52 12.20
1 11 13 8.84 7.50
1 11 13 6.30 12.60
-2 -11 -13 84.87 13.60
-2 -11 -13 77.25 14.10
2 11 13 82.51 15.40
-3 -11 -13 21.78 9.30
-3 -11 -13 23.12 9.00
3 11 13 24.46 11.00
-4 -11 -13 1.42 5.80
-4 -11 -13 .66 5.40
4 11 13 1.50 7.20
-5 -11 -13 4.10 6.40
-5 -11 -13 5.50 6.10
5 11 13 3.44 7.60
-6 -11 -13 60.89 13.40
-6 -11 -13 69.23 14.20
6 11 13 71.05 24.30
0 -12 -13 .80 6.10
0 -12 -13 1.94 5.70
0 12 13 1.18 7.20
-1 -12 -13 38.60 10.40
-1 -12 -13 38.42 10.80
1 12 13 32.90 12.30
-2 -12 -13 8.76 6.80
-2 -12 -13 8.60 6.50
2 12 13 9.64 7.80
-3 -12 -13 18.10 9.20
-3 -12 -13 13.88 9.30
3 12 13 13.14 8.70
-4 -12 -13 31.54 10.70
-4 -12 -13 32.66 10.80
4 12 13 32.18 13.30
2 -2 -14 11.50 6.50
2 -2 -14 8.86 8.10
-2 2 14 11.86 10.30
1 -2 -14 20.80 11.00
-1 2 14 18.00 13.40
0 -2 -14 9.46 7.20
0 2 14 13.06 9.80
-1 -2 -14 43.52 12.40
1 2 14 49.54 15.30
-2 -2 -14 .14 6.50
2 2 14 1.72 8.50
-3 -2 -14 1.32 10.70
3 2 14 -.34 8.80
3 -3 -14 20.56 9.00
3 -3 -14 17.74 8.60
3 -3 -14 15.80 10.90
-3 3 14 15.88 12.80
2 -3 -14 7.22 6.10
2 -3 -14 8.76 7.10
2 -3 -14 6.96 5.90
-2 3 14 5.96 9.00
1 -3 -14 11.46 7.10
1 -3 -14 11.82 8.00
-1 3 14 16.74 12.10
0 -3 -14 35.90 11.20
0 -3 -14 35.64 9.50
0 3 14 34.36 13.20
-1 -3 -14 1.18 5.30
-1 -3 -14 .28 5.70
1 3 14 .80 7.90
-2 -3 -14 2.50 6.00
-2 -3 -14 2.80 5.40
2 3 14 2.36 8.20
-3 -3 -14 32.98 11.00
-3 -3 -14 34.90 9.60
3 3 14 34.60 13.60
-4 -3 -14 27.06 11.10
-4 -3 -14 29.92 9.80
4 3 14 29.98 13.70
4 -4 -14 1.36 5.50
4 -4 -14 2.88 5.90
4 -4 -14 1.24 6.40
-4 4 14 3.64 8.30
3 -4 -14 5.02 5.70
3 -4 -14 8.88 6.30
3 -4 -14 8.46 7.20
-3 4 14 4.68 8.40
2 -4 -14 8.36 6.50
2 -4 -14 8.72 6.50
-2 4 14 11.44 8.40
1 -4 -14 78.57 14.10
1 -4 -14 79.25 13.00
-1 4 14 76.39 16.20
0 -4 -14 5.08 5.40
0 -4 -14 4.86 5.60
0 4 14 3.94 7.60
-1 -4 -14 1.20 5.10
-1 -4 -14 2.48 5.70
1 4 14 .96 7.10
-2 -4 -14 3.82 5.30
-2 -4 -14 6.86 6.10
2 4 14 7.36 8.10
-3 -4 -14 28.00 9.10
-3 -4 -14 28.52 10.10
3 4 14 28.92 12.70
-4 -4 -14 6.24 6.70
-4 -4 -14 12.36 8.60
4 4 14 6.92 8.40
-5 -4 -14 21.08 9.60
-5 -4 -14 17.12 10.50
5 4 14 23.40 13.30
4 -5 -14 3.68 6.70
4 -5 -14 6.06 5.80
4 -5 -14 4.20 6.20
-4 5 14 5.08 8.10
-4 5 14 5.94 6.40
3 -5 -14 19.24 9.90
3 -5 -14 18.96 9.10
-3 5 14 16.20 11.80
2 -5 -14 79.79 14.40
2 -5 -14 82.97 13.70
-2 5 14 85.31 16.30
1 -5 -14 13.36 9.20
1 -5 -14 14.74 8.30
-1 5 14 17.88 11.20
0 -5 -14 30.72 9.80
0 -5 -14 29.58 9.10
0 5 14 28.02 11.60
-1 -5 -14 2.48 5.30
-1 -5 -14 1.16 5.00
1 5 14 2.72 7.00
-2 -5 -14 3.88 5.30
-2 -5 -14 7.06 6.10
2 5 14 3.92 7.50
-3 -5 -14 1.66 5.50
-3 -5 -14 1.56 5.30
3 5 14 1.32 7.30
-4 -5 -14 29.08 9.40
-4 -5 -14 32.40 24.40
-4 -5 -14 29.82 10.00
4 5 14 25.68 12.30
-5 -5 -14 17.22 9.50
-5 -5 -14 12.26 6.90
5 5 14 15.10 12.30
-6 -5 -14 2.90 6.40
-6 -5 -14 1.52 6.30
6 5 14 .96 8.50
4 -6 -14 3.52 6.30
4 -6 -14 2.94 7.90
4 -6 -14 6.14 6.30
-4 6 14 5.24 8.00
-4 6 14 2.78 7.90
3 -6 -14 37.94 10.40
3 -6 -14 37.36 10.90
-3 6 14 34.62 12.80
2 -6 -14 98.71 15.40
2 -6 -14 102.83 16.20
-2 6 14 97.47 17.50
1 -6 -14 16.80 9.00
1 -6 -14 12.04 8.30
-1 6 14 17.06 10.80
0 -6 -14 8.38 6.20
0 -6 -14 6.56 5.80
0 6 14 4.02 7.30
-1 -6 -14 10.32 6.00
-1 -6 -14 11.94 8.50
1 6 14 10.82 7.60
-2 -6 -14 20.04 8.60
-2 -6 -14 23.42 9.10
2 6 14 16.96 10.70
-3 -6 -14 86.79 14.30
-3 -6 -14 93.79 27.10
-3 -6 -14 84.09 14.10
3 6 14 82.85 16.50
3 6 14 80.51 28.40
-4 -6 -14 7.88 6.10
-4 -6 -14 6.22 5.90
-4 -6 -14 5.04 18.80
4 6 14 7.28 15.00
4 6 14 9.18 8.40
-5 -6 -14 .44 5.90
-5 -6 -14 .54 5.70
5 6 14 .28 7.80
-6 -6 -14 49.88 12.30
-6 -6 -14 48.30 11.90
6 6 14 45.84 14.90
4 -7 -14 2.32 6.40
4 -7 -14 3.14 6.50
-4 7 14 1.86 7.70
3 -7 -14 89.19 15.20
3 -7 -14 86.79 15.00
-3 7 14 90.33 16.50
2 -7 -14 36.92 10.70
2 -7 -14 38.52 10.40
-2 7 14 42.92 12.40
1 -7 -14 14.82 8.50
1 -7 -14 12.70 8.80
-1 7 14 16.36 10.90
0 -7 -14 1.86 5.30
0 -7 -14 -1.08 5.20
0 7 14 1.40 7.00
-1 -7 -14 3.34 5.20
-1 -7 -14 2.40 5.40
1 7 14 1.26 6.90
-2 -7 -14 15.18 12.70
-2 -7 -14 16.28 8.80
-2 -7 -14 18.52 8.40
2 7 14 23.80 11.30
2 7 14 20.48 18.10
-3 -7 -14 11.40 13.70
-3 -7 -14 12.42 8.70
-3 -7 -14 16.40 8.50
3 7 14 14.94 10.80
3 7 14 15.62 15.30
-4 -7 -14 1.62 5.60
-4 -7 -14 1.88 5.60
4 7 14 -.88 21.20
4 7 14 .08 7.40
-5 -7 -14 21.52 9.40
-5 -7 -14 18.66 9.50
5 7 14 15.62 12.10
-6 -7 -14 34.32 10.80
-6 -7 -14 38.12 11.20
6 7 14 37.30 13.90
4 -8 -14 22.12 11.80
4 -8 -14 17.50 10.40
-4 8 14 25.78 12.20
3 -8 -14 36.68 11.10
3 -8 -14 39.34 11.30
-3 8 14 43.38 12.70
2 -8 -14 23.40 9.70
2 -8 -14 26.62 9.90
-2 8 14 29.44 11.70
1 -8 -14 -.52 5.30
1 -8 -14 1.74 5.50
-1 8 14 1.98 7.30
0 -8 -14 50.65 11.20
0 -8 -14 50.21 11.20
0 8 14 54.65 13.20
-1 -8 -14 86.37 13.90
-1 -8 -14 80.79 14.00
1 8 14 86.55 16.20
-2 -8 -14 25.76 9.00
-2 -8 -14 26.74 20.30
-2 -8 -14 27.30 9.30
2 8 14 25.64 22.30
2 8 14 25.12 11.50
-3 -8 -14 5.66 6.00
-3 -8 -14 6.58 5.50
-3 -8 -14 6.48 14.10
3 8 14 5.08 14.70
3 8 14 7.06 7.70
-4 -8 -14 8.28 6.60
-4 -8 -14 12.84 8.50
4 8 14 9.46 8.40
-5 -8 -14 29.06 10.30
-5 -8 -14 30.74 12.20
-5 -8 -14 30.44 10.70
5 8 14 26.88 13.40
5 8 14 23.26 12.40
-6 -8 -14 32.42 10.00
-6 -8 -14 33.32 11.40
6 8 14 29.96 10.70
6 8 14 31.46 13.10
3 -9 -14 5.54 8.40
3 -9 -14 4.68 6.30
-3 9 14 7.44 8.00
2 -9 -14 22.28 9.90
2 -9 -14 20.48 9.50
-2 9 14 24.64 11.90
1 -9 -14 4.84 5.90
1 -9 -14 1.98 6.00
-1 9 14 4.50 7.30
0 -9 -14 26.70 9.80
0 9 14 28.78 11.10
-1 -9 -14 5.74 6.20
1 9 14 6.60 7.60
-2 -9 -14 7.86 6.20
-2 -9 -14 10.00 12.40
2 9 14 7.56 7.80
2 9 14 2.76 13.50
-3 -9 -14 8.62 6.80
3 9 14 9.70 7.90
-4 -9 -14 28.50 9.20
-4 -9 -14 29.04 10.30
4 9 14 27.18 9.80
4 9 14 25.24 12.30
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5 9 14 7.54 9.00
5 9 14 12.56 9.30
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1 -10 -14 3.02 6.30
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-2 -11 -14 1.94 7.10
2 11 14 2.28 8.00
-3 -11 -14 27.90 16.30
-3 -11 -14 24.50 9.80
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0 -5 -15 11.36 7.50
0 -5 -15 11.32 6.80
-1 -5 -15 21.76 10.40
-1 -5 -15 17.86 9.50
1 -6 -15 -1.76 6.10
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0 -7 -15 18.16 9.90
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0 -8 -15 15.96 10.20
0 -8 -15 23.94 10.10
0 8 15 18.94 12.60
-1 -8 -15 6.90 6.70
-1 -8 -15 4.20 6.20
1 8 15 6.94 9.10
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2 8 15 36.74 18.40
0 0 0 .00 .00
0 0 0 .00 .00
;
_shelx_hkl_checksum 86220
_shelx_res_file
;
TITL 4_a.res in P-1
4.res
created by SHELXL-2018/3 at 10:41:19 on 13-Sep-2020
REM Old TITL 4 in P-1
REM SHELXT solution in P-1: R1 0.085, Rweak 0.008, Alpha 0.034
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C30 N2 O6 Cu
CELL 0.71073 11.0642 11.1234 11.6697 61.912 86.182 80.602
ZERR 2 0.0004 0.0004 0.0004 0.001 0.001 0.001
LATT 1
SFAC C H Cu N O
UNIT 60 44 2 4 12
DFIX 2.23 0.01 O5 C27A
DFIX 1.48 0.01 C27A C25 C27 C25
ISOR 0.01 0.02 C26A C27A C28A C29A C30A
ISOR 0.01 0.02 C30A C28A C27A
ISOR 0.005 0.01 C27A C28A C30A
L.S. 32
PLAN 2
SIZE 0.1 0.11 0.12
TEMP -123.21
BOND $H
fmap 2
acta
OMIT -1 0 1
REM
REM
REM
WGHT 0.001400
FVAR 0.38249 0.89681
CU1 3 0.623159 0.564832 0.737671 11.00000 0.01635 0.01852 =
0.02194 -0.01429 -0.00001 -0.00282
O1 5 0.709655 0.376571 0.926610 11.00000 0.02650 0.02406 =
0.02481 -0.01056 -0.00168 0.00317
O2 5 0.872861 0.456395 0.954080 11.00000 0.03027 0.03102 =
0.04344 -0.02638 -0.01298 0.01122
AFIX 147
H2 2 0.820968 0.526349 0.939250 11.00000 -1.50000
AFIX 0
O3 5 0.567877 0.698782 0.798782 11.00000 0.02433 0.02540 =
0.03100 -0.02205 -0.00245 -0.00051
O4 5 0.727504 0.666673 0.925737 11.00000 0.03382 0.03474 =
0.04407 -0.03139 -0.01650 0.01349
O5 5 0.779435 0.634676 0.678031 11.00000 0.01909 0.02209 =
0.02775 -0.01412 -0.00084 -0.00590
O6 5 0.683817 0.757594 0.486270 11.00000 0.03410 0.03004 =
0.03111 -0.01155 -0.00781 -0.01488
N1 4 0.449483 0.530055 0.739738 11.00000 0.01707 0.01838 =
0.02056 -0.01285 0.00189 -0.00097
N2 4 0.652495 0.427754 0.670046 11.00000 0.01533 0.01551 =
0.01683 -0.00867 0.00101 -0.00303
C1 1 0.349771 0.588823 0.776084 11.00000 0.02309 0.02870 =
0.02722 -0.01956 0.00243 -0.00102
AFIX 43
H1 2 0.359592 0.645438 0.814411 11.00000 -1.20000
AFIX 0
C2 1 0.232474 0.569966 0.759749 11.00000 0.01816 0.03198 =
0.02885 -0.01818 0.00449 0.00158
AFIX 43
H2A 2 0.163572 0.613114 0.786818 11.00000 -1.20000
AFIX 0
C3 1 0.216098 0.487865 0.703738 11.00000 0.01620 0.02206 =
0.02112 -0.00633 0.00076 -0.00240
C4 1 0.320091 0.425703 0.667306 11.00000 0.01860 0.01614 =
0.01918 -0.00840 0.00033 -0.00365
AFIX 43
H4 2 0.312626 0.368305 0.629152 11.00000 -1.20000
AFIX 0
C5 1 0.435087 0.448260 0.687188 11.00000 0.01600 0.01437 =
0.01489 -0.00641 0.00064 -0.00164
C6 1 0.550839 0.382794 0.655187 11.00000 0.01511 0.01387 =
0.01446 -0.00617 0.00071 -0.00265
C7 1 0.557438 0.282491 0.616297 11.00000 0.01769 0.01681 =
0.02458 -0.01200 0.00161 -0.00375
AFIX 43
H7 2 0.484334 0.255266 0.604051 11.00000 -1.20000
AFIX 0
C8 1 0.670302 0.221023 0.594921 11.00000 0.02425 0.01687 =
0.02256 -0.01055 0.00320 -0.00191
C9 1 0.774335 0.266414 0.612876 11.00000 0.01650 0.02119 =
0.02705 -0.01324 0.00322 0.00104
AFIX 43
H9 2 0.853562 0.226487 0.600557 11.00000 -1.20000
AFIX 0
C10 1 0.761490 0.369454 0.648569 11.00000 0.01383 0.02291 =
0.02281 -0.01142 0.00087 -0.00233
AFIX 43
H10 2 0.833195 0.400638 0.658418 11.00000 -1.20000
AFIX 0
C11 1 0.089934 0.465803 0.682283 11.00000 0.01669 0.03909 =
0.03817 -0.01886 0.00221 -0.00523
AFIX 137
H11A 2 0.066068 0.523573 0.590697 11.00000 -1.50000
H11B 2 0.030814 0.490863 0.736685 11.00000 -1.50000
H11C 2 0.091176 0.368680 0.705567 11.00000 -1.50000
AFIX 0
C12 1 0.677520 0.109591 0.555380 11.00000 0.03162 0.02941 =
0.05290 -0.03066 0.01021 -0.00496
AFIX 137
H12A 2 0.745635 0.117181 0.495366 11.00000 -1.50000
H12B 2 0.600670 0.119646 0.512364 11.00000 -1.50000
H12C 2 0.690964 0.019257 0.632617 11.00000 -1.50000
AFIX 0
C13 1 0.819203 0.362468 0.949942 11.00000 0.02819 0.02764 =
0.01541 -0.01120 -0.00136 0.00397
C14 1 0.903960 0.232822 0.975040 11.00000 0.02530 0.02278 =
0.01556 -0.00697 -0.00006 0.00233
C15 1 0.860752 0.133221 0.960171 11.00000 0.01986 0.02661 =
0.01934 -0.00701 -0.00089 0.00068
AFIX 43
H15 2 0.777411 0.146616 0.935955 11.00000 -1.20000
AFIX 0
C16 1 1.027688 0.214478 1.013451 11.00000 0.02718 0.02516 =
0.02481 -0.01150 -0.00229 -0.00126
AFIX 43
H16 2 1.057683 0.284584 1.023048 11.00000 -1.20000
AFIX 0
C17 1 1.103551 0.094045 1.036585 11.00000 0.02101 0.02835 =
0.02819 -0.01075 -0.00357 -0.00190
AFIX 43
H17 2 1.185646 0.080641 1.064455 11.00000 -1.20000
AFIX 0
C18 1 1.061895 -0.009474 1.019770 11.00000 0.02071 0.02419 =
0.01784 -0.00733 0.00059 -0.00154
C19 1 0.624177 0.723924 0.875068 11.00000 0.02572 0.01901 =
0.02453 -0.01398 -0.00072 -0.00235
C20 1 0.559441 0.834890 0.906306 11.00000 0.02055 0.01689 =
0.02164 -0.01199 0.00234 -0.00455
C21 1 0.600566 0.844662 1.009531 11.00000 0.01943 0.01606 =
0.01994 -0.00918 -0.00192 -0.00035
AFIX 43
H21 2 0.665587 0.777868 1.062317 11.00000 -1.20000
AFIX 0
C22 1 0.549240 0.950742 1.039494 11.00000 0.01817 0.01544 =
0.01642 -0.00834 0.00097 -0.00378
C23 1 0.460122 0.931633 0.829160 11.00000 0.02345 0.02293 =
0.02000 -0.01371 -0.00277 -0.00396
AFIX 43
H23 2 0.429902 0.923993 0.758908 11.00000 -1.20000
AFIX 0
C24 1 0.407829 1.035616 0.855465 11.00000 0.02091 0.01952 =
0.02114 -0.01125 -0.00547 0.00164
AFIX 43
H24 2 0.341592 1.100091 0.802792 11.00000 -1.20000
AFIX 0
C25 1 0.766583 0.734662 0.562987 11.00000 0.01828 0.01924 =
0.03031 -0.01820 0.00485 -0.00548
PART 1
C26 1 0.926220 0.844241 0.605148 21.00000 0.01629 0.01685 =
0.01494 -0.00636 -0.00006 -0.00094
AFIX 43
H26 2 0.926074 0.777032 0.693891 21.00000 -1.20000
AFIX 0
C27 1 0.856440 0.837156 0.516960 21.00000 0.01543 0.01741 =
0.02597 -0.01452 0.00291 -0.00372
C28 1 0.859072 0.934884 0.384488 21.00000 0.02133 0.02517 =
0.01885 -0.01399 -0.00188 -0.00767
AFIX 43
H28 2 0.811275 0.929124 0.323058 21.00000 -1.20000
AFIX 0
C29 1 0.929355 1.037489 0.343530 21.00000 0.02103 0.02632 =
0.01594 -0.00993 -0.00128 -0.00768
AFIX 43
H29 2 0.930656 1.101763 0.253904 21.00000 -1.20000
AFIX 0
C30 1 1.000886 1.049006 0.434217 21.00000 0.01251 0.01970 =
0.02085 -0.01337 -0.00035 -0.00355
PART 0
PART 2
C27A 1 0.863516 0.820176 0.555449 -21.00000 0.01965 0.01451 =
0.02268 -0.01173 0.00789 -0.00156
C26A 1 0.887425 0.907998 0.454316 -21.00000 0.02158 0.01992 =
0.01346 -0.01336 -0.00492 0.00690
AFIX 43
H26A 2 0.852826 0.914378 0.378940 -21.00000 -1.20000
AFIX 0
C30A 1 1.026568 0.983309 0.565242 -21.00000 0.00774 0.00923 =
0.01715 -0.00866 -0.00104 -0.00379
C29A 1 1.007213 0.880014 0.677759 -21.00000 0.02847 0.02959 =
0.03435 -0.02261 -0.00264 -0.00510
AFIX 43
H29A 2 1.046909 0.862421 0.755014 -21.00000 -1.20000
AFIX 0
C28A 1 0.926729 0.798824 0.678005 -21.00000 0.01576 0.01549 =
0.02387 -0.00996 -0.00407 -0.00848
AFIX 43
H28A 2 0.908931 0.724870 0.758818 -21.00000 -1.20000
AFIX 0
HKLF 4
REM 4_a.res in P-1
REM wR2 = 0.0646, GooF = S = 0.789, Restrained GooF = 0.790 for all data
REM R1 = 0.0262 for 4537 Fo > 4sig(Fo) and 0.0352 for all 5778 data
REM 401 parameters refined using 33 restraints
END
WGHT 0.0000 0.0000
REM Highest difference peak 0.316, deepest hole -0.315, 1-sigma level 0.050
Q1 1 0.4950 0.4248 0.6626 11.00000 0.05 0.32
Q2 1 0.0250 0.5618 0.6446 11.00000 0.05 0.26
;
_shelx_res_checksum 40752
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.62316(2) 0.56483(2) 0.73767(2) 0.01693(7) Uani d 1 . .
O O1 0.70966(10) 0.37657(13) 0.92661(12) 0.0263(3) Uani d 1 . .
O O2 0.87286(11) 0.45640(14) 0.95408(14) 0.0326(3) Uani d 1 . .
H H2 0.820968 0.526349 0.939250 0.049 Uiso calc 1 . .
O O3 0.56788(10) 0.69878(13) 0.79878(12) 0.0236(3) Uani d 1 . .
O O4 0.72750(11) 0.66667(14) 0.92574(13) 0.0337(3) Uani d 1 . .
O O5 0.77943(9) 0.63468(12) 0.67803(12) 0.0216(3) Uani d 1 . .
O O6 0.68382(11) 0.75759(13) 0.48627(13) 0.0312(3) Uani d 1 . .
N N1 0.44948(11) 0.53005(14) 0.73974(14) 0.0174(3) Uani d 1 . .
N N2 0.65250(11) 0.42775(14) 0.67005(13) 0.0154(3) Uani d 1 . .
C C1 0.34977(14) 0.58882(19) 0.77608(18) 0.0242(4) Uani d 1 . .
H H1 0.359592 0.645438 0.814411 0.029 Uiso calc 1 . .
C C2 0.23247(15) 0.5700(2) 0.75975(18) 0.0256(4) Uani d 1 . .
H H2A 0.163572 0.613114 0.786818 0.031 Uiso calc 1 . .
C C3 0.21610(14) 0.48787(18) 0.70374(17) 0.0214(4) Uani d 1 . .
C C4 0.32009(13) 0.42570(17) 0.66731(16) 0.0178(4) Uani d 1 . .
H H4 0.312626 0.368305 0.629152 0.021 Uiso calc 1 . .
C C5 0.43509(13) 0.44826(17) 0.68719(16) 0.0154(3) Uani d 1 . .
C C6 0.55084(13) 0.38279(16) 0.65519(15) 0.0146(3) Uani d 1 . .
C C7 0.55744(14) 0.28249(17) 0.61630(17) 0.0187(4) Uani d 1 . .
H H7 0.484334 0.255266 0.604051 0.022 Uiso calc 1 . .
C C8 0.67030(14) 0.22102(18) 0.59492(17) 0.0210(4) Uani d 1 . .
C C9 0.77433(14) 0.26641(18) 0.61288(17) 0.0214(4) Uani d 1 . .
H H9 0.853562 0.226487 0.600557 0.026 Uiso calc 1 . .
C C10 0.76149(13) 0.36945(18) 0.64857(17) 0.0196(4) Uani d 1 . .
H H10 0.833195 0.400638 0.658418 0.024 Uiso calc 1 . .
C C11 0.08993(14) 0.4658(2) 0.68228(19) 0.0309(5) Uani d 1 . .
H H11A 0.066068 0.523573 0.590697 0.046 Uiso calc 1 . .
H H11B 0.030814 0.490863 0.736685 0.046 Uiso calc 1 . .
H H11C 0.091176 0.368680 0.705567 0.046 Uiso calc 1 . .
C C12 0.67752(16) 0.1096(2) 0.5554(2) 0.0338(5) Uani d 1 . .
H H12A 0.745635 0.117181 0.495366 0.051 Uiso calc 1 . .
H H12B 0.600670 0.119646 0.512364 0.051 Uiso calc 1 . .
H H12C 0.690964 0.019257 0.632617 0.051 Uiso calc 1 . .
C C13 0.81920(15) 0.36247(19) 0.94994(17) 0.0242(4) Uani d 1 . .
C C14 0.90396(15) 0.23282(19) 0.97504(17) 0.0228(4) Uani d 1 . .
C C15 0.86075(15) 0.13322(19) 0.96017(17) 0.0239(4) Uani d 1 . .
H H15 0.777411 0.146616 0.935955 0.029 Uiso calc 1 . .
C C16 1.02769(15) 0.21448(19) 1.01345(18) 0.0260(4) Uani d 1 . .
H H16 1.057683 0.284584 1.023048 0.031 Uiso calc 1 . .
C C17 1.10355(15) 0.09404(19) 1.03659(18) 0.0269(4) Uani d 1 . .
H H17 1.185646 0.080641 1.064455 0.032 Uiso calc 1 . .
C C18 1.06189(14) -0.00947(19) 1.01977(17) 0.0222(4) Uani d 1 . .
C C19 0.62418(15) 0.72392(18) 0.87507(17) 0.0216(4) Uani d 1 . .
C C20 0.55944(14) 0.83489(17) 0.90631(17) 0.0184(4) Uani d 1 . .
C C21 0.60057(14) 0.84466(17) 1.00953(16) 0.0183(4) Uani d 1 . .
H H21 0.665587 0.777868 1.062317 0.022 Uiso calc 1 . .
C C22 0.54924(13) 0.95074(17) 1.03949(16) 0.0162(3) Uani d 1 . .
C C23 0.46012(14) 0.93163(18) 0.82916(17) 0.0204(4) Uani d 1 . .
H H23 0.429902 0.923993 0.758908 0.024 Uiso calc 1 . .
C C24 0.40783(14) 1.03562(18) 0.85546(17) 0.0201(4) Uani d 1 . .
H H24 0.341592 1.100091 0.802792 0.024 Uiso calc 1 . .
C C25 0.76658(14) 0.73466(18) 0.56299(18) 0.0198(4) Uani d 1 . .
C C26 0.92622(16) 0.8442(2) 0.6051(2) 0.0166(5) Uani d 0.897(4) A 1
H H26 0.926074 0.777032 0.693891 0.020 Uiso calc 0.897(4) A 1
C C27 0.8564(3) 0.8372(3) 0.5170(4) 0.0178(6) Uani d 0.897(4) A 1
C C28 0.85907(18) 0.9349(2) 0.3845(2) 0.0196(5) Uani d 0.897(4) A 1
H H28 0.811275 0.929124 0.323058 0.024 Uiso calc 0.897(4) A 1
C C29 0.92936(16) 1.0375(2) 0.34353(19) 0.0205(5) Uani d 0.897(4) A 1
H H29 0.930656 1.101763 0.253904 0.025 Uiso calc 0.897(4) A 1
C C30 1.0009(2) 1.0490(3) 0.4342(3) 0.0159(6) Uani d 0.897(4) A 1
C C27A 0.864(2) 0.820(2) 0.555(2) 0.018(8) Uani d 0.103(4) A 2
C C26A 0.8874(17) 0.908(2) 0.454(2) 0.017(4) Uani d 0.103(4) A 2
H H26A 0.852826 0.914378 0.378940 0.020 Uiso calc 0.103(4) A 2
C C30A 1.0266(19) 0.983(2) 0.565(2) 0.010(6) Uani d 0.103(4) A 2
C C29A 1.0072(15) 0.8800(19) 0.678(2) 0.027(5) Uani d 0.103(4) A 2
H H29A 1.046909 0.862421 0.755014 0.033 Uiso calc 0.103(4) A 2
C C28A 0.9267(15) 0.799(2) 0.678(2) 0.017(4) Uani d 0.103(4) A 2
H H28A 0.908931 0.724870 0.758818 0.020 Uiso calc 0.103(4) A 2
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
Cu1 0.01635(10) 0.01852(12) 0.02194(12) -0.00282(8) -0.00001(8) -0.01429(10)
O1 0.0265(6) 0.0241(7) 0.0248(7) 0.0032(5) -0.0017(5) -0.0106(6)
O2 0.0303(7) 0.0310(8) 0.0434(9) 0.0112(6) -0.0130(6) -0.0264(8)
O3 0.0243(6) 0.0254(7) 0.0310(8) -0.0005(5) -0.0025(5) -0.0220(6)
O4 0.0338(7) 0.0347(8) 0.0441(9) 0.0135(6) -0.0165(6) -0.0314(8)
O5 0.0191(6) 0.0221(7) 0.0277(8) -0.0059(5) -0.0008(5) -0.0141(6)
O6 0.0341(7) 0.0300(8) 0.0311(8) -0.0149(6) -0.0078(6) -0.0115(7)
N1 0.0171(6) 0.0184(8) 0.0206(8) -0.0010(6) 0.0019(6) -0.0129(7)
N2 0.0153(6) 0.0155(7) 0.0168(8) -0.0030(5) 0.0010(5) -0.0087(6)
C1 0.0231(9) 0.0287(11) 0.0272(11) -0.0010(8) 0.0024(7) -0.0196(9)
C2 0.0182(8) 0.0320(11) 0.0289(11) 0.0016(7) 0.0045(7) -0.0182(10)
C3 0.0162(8) 0.0221(10) 0.0211(10) -0.0024(7) 0.0008(7) -0.0063(8)
C4 0.0186(8) 0.0161(9) 0.0192(9) -0.0036(7) 0.0003(7) -0.0084(8)
C5 0.0160(7) 0.0144(9) 0.0149(9) -0.0016(6) 0.0006(6) -0.0064(7)
C6 0.0151(7) 0.0139(9) 0.0145(9) -0.0026(6) 0.0007(6) -0.0062(7)
C7 0.0177(8) 0.0168(9) 0.0246(10) -0.0037(7) 0.0016(7) -0.0120(8)
C8 0.0243(9) 0.0169(9) 0.0226(10) -0.0019(7) 0.0032(7) -0.0106(8)
C9 0.0165(8) 0.0212(10) 0.0271(10) 0.0010(7) 0.0032(7) -0.0132(9)
C10 0.0138(7) 0.0229(10) 0.0228(10) -0.0023(7) 0.0009(7) -0.0114(8)
C11 0.0167(8) 0.0391(12) 0.0382(12) -0.0052(8) 0.0022(8) -0.0189(11)
C12 0.0316(10) 0.0294(12) 0.0529(14) -0.0050(9) 0.0102(9) -0.0307(11)
C13 0.0282(9) 0.0276(11) 0.0154(10) 0.0040(8) -0.0014(7) -0.0112(9)
C14 0.0253(9) 0.0228(10) 0.0156(9) 0.0023(7) -0.0001(7) -0.0070(8)
C15 0.0199(8) 0.0266(11) 0.0193(10) 0.0007(7) -0.0009(7) -0.0070(9)
C16 0.0272(9) 0.0252(11) 0.0248(11) -0.0013(8) -0.0023(8) -0.0115(9)
C17 0.0210(9) 0.0284(11) 0.0282(11) -0.0019(8) -0.0036(7) -0.0107(9)
C18 0.0207(8) 0.0242(10) 0.0178(9) -0.0015(7) 0.0006(7) -0.0073(8)
C19 0.0257(9) 0.0190(10) 0.0245(10) -0.0023(7) -0.0007(7) -0.0140(9)
C20 0.0206(8) 0.0169(9) 0.0216(10) -0.0045(7) 0.0023(7) -0.0120(8)
C21 0.0194(8) 0.0161(9) 0.0199(9) -0.0003(7) -0.0019(7) -0.0092(8)
C22 0.0182(8) 0.0154(9) 0.0164(9) -0.0038(7) 0.0010(6) -0.0083(8)
C23 0.0235(8) 0.0229(10) 0.0200(10) -0.0040(7) -0.0028(7) -0.0137(8)
C24 0.0209(8) 0.0195(9) 0.0211(10) 0.0016(7) -0.0055(7) -0.0112(8)
C25 0.0183(8) 0.0192(10) 0.0303(11) -0.0055(7) 0.0049(7) -0.0182(9)
C26 0.0163(9) 0.0168(11) 0.0149(13) -0.0009(8) -0.0001(8) -0.0064(10)
C27 0.0154(12) 0.0174(15) 0.0260(19) -0.0037(10) 0.0029(12) -0.0145(13)
C28 0.0213(10) 0.0252(12) 0.0189(13) -0.0077(9) -0.0019(9) -0.0140(11)
C29 0.0210(10) 0.0263(12) 0.0159(11) -0.0077(8) -0.0013(8) -0.0099(9)
C30 0.0125(11) 0.0197(14) 0.0208(13) -0.0036(10) -0.0003(9) -0.0134(11)
C27A 0.020(9) 0.015(9) 0.023(10) -0.002(4) 0.008(5) -0.012(6)
C26A 0.022(7) 0.020(8) 0.013(8) 0.007(6) -0.005(6) -0.013(7)
C30A 0.008(7) 0.009(7) 0.017(7) -0.004(4) -0.001(4) -0.009(5)
C29A 0.028(8) 0.030(9) 0.034(9) -0.005(6) -0.003(6) -0.023(7)
C28A 0.016(5) 0.015(6) 0.024(6) -0.008(4) -0.004(4) -0.010(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'
Cu Cu 0.3201 1.2651 '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'
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
O3 Cu1 O1 . . 101.39(5) y
O3 Cu1 O5 . . 92.57(5) y
O3 Cu1 N1 . . 90.26(5) y
O3 Cu1 N2 . . 171.05(5) y
O5 Cu1 O1 . . 93.44(5) y
O5 Cu1 N1 . . 162.09(5) y
O5 Cu1 N2 . . 95.25(5) y
N1 Cu1 O1 . . 103.33(5) y
N2 Cu1 O1 . . 82.52(5) y
N2 Cu1 N1 . . 80.96(5) y
C13 O1 Cu1 . . 119.56(12) y
C13 O2 H2 . . 109.5 ?
C19 O3 Cu1 . . 127.62(11) y
C25 O5 Cu1 . . 109.74(10) y
C1 N1 Cu1 . . 126.80(12) y
C1 N1 C5 . . 118.60(13) ?
C5 N1 Cu1 . . 114.30(10) y
C6 N2 Cu1 . . 115.22(10) y
C10 N2 Cu1 . . 126.59(11) y
C10 N2 C6 . . 117.96(14) ?
N1 C1 H1 . . 118.9 ?
N1 C1 C2 . . 122.26(16) ?
C2 C1 H1 . . 118.9 ?
C1 C2 H2A . . 120.1 ?
C1 C2 C3 . . 119.79(15) ?
C3 C2 H2A . . 120.1 ?
C2 C3 C4 . . 117.81(14) ?
C2 C3 C11 . . 121.70(15) ?
C4 C3 C11 . . 120.49(16) ?
C3 C4 H4 . . 120.3 ?
C5 C4 C3 . . 119.46(16) ?
C5 C4 H4 . . 120.3 ?
N1 C5 C4 . . 122.08(14) ?
N1 C5 C6 . . 114.81(13) ?
C4 C5 C6 . . 123.10(15) ?
N2 C6 C5 . . 114.15(14) ?
N2 C6 C7 . . 121.79(14) ?
C7 C6 C5 . . 124.05(14) ?
C6 C7 H7 . . 119.8 ?
C6 C7 C8 . . 120.41(15) ?
C8 C7 H7 . . 119.8 ?
C7 C8 C9 . . 117.21(16) ?
C7 C8 C12 . . 120.37(15) ?
C9 C8 C12 . . 122.41(15) ?
C8 C9 H9 . . 120.2 ?
C10 C9 C8 . . 119.59(15) ?
C10 C9 H9 . . 120.2 ?
N2 C10 C9 . . 123.01(15) ?
N2 C10 H10 . . 118.5 ?
C9 C10 H10 . . 118.5 ?
C3 C11 H11A . . 109.5 ?
C3 C11 H11B . . 109.5 ?
C3 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C8 C12 H12A . . 109.5 ?
C8 C12 H12B . . 109.5 ?
C8 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O1 C13 O2 . . 124.41(16) ?
O1 C13 C14 . . 121.72(17) ?
O2 C13 C14 . . 113.86(15) ?
C15 C14 C13 . . 118.96(15) ?
C15 C14 C16 . . 120.62(16) ?
C16 C14 C13 . . 120.42(17) ?
C14 C15 H15 . . 119.4 ?
C14 C15 C18 . 2_757 121.16(16) ?
C18 C15 H15 2_757 . 119.4 ?
C14 C16 H16 . . 120.4 ?
C17 C16 C14 . . 119.28(17) ?
C17 C16 H16 . . 120.4 ?
C16 C17 H17 . . 119.4 ?
C16 C17 C18 . . 121.26(16) ?
C18 C17 H17 . . 119.4 ?
C15 C18 C18 2_757 2_757 118.2(2) ?
C17 C18 C15 . 2_757 122.36(15) ?
C17 C18 C18 . 2_757 119.4(2) ?
O3 C19 C20 . . 116.43(14) ?
O4 C19 O3 . . 126.70(16) ?
O4 C19 C20 . . 116.88(15) ?
C21 C20 C19 . . 118.89(15) ?
C21 C20 C23 . . 119.52(15) ?
C23 C20 C19 . . 121.56(15) ?
C20 C21 H21 . . 119.0 ?
C20 C21 C22 . . 121.92(15) ?
C22 C21 H21 . . 119.0 ?
C21 C22 C22 . 2_677 118.47(18) ?
C21 C22 C24 . 2_677 122.82(15) ?
C24 C22 C22 2_677 2_677 118.71(18) ?
C20 C23 H23 . . 119.9 ?
C24 C23 C20 . . 120.21(15) ?
C24 C23 H23 . . 119.9 ?
C22 C24 H24 2_677 . 119.4 ?
C23 C24 C22 . 2_677 121.15(15) ?
C23 C24 H24 . . 119.4 ?
O5 C25 C27 . . 118.3(2) ?
O5 C25 C27A . . 103.6(7) ?
O6 C25 O5 . . 125.04(15) ?
O6 C25 C27 . . 116.7(2) ?
O6 C25 C27A . . 131.0(8) ?
C27 C26 H26 . . 119.6 ?
C27 C26 C30 . 2_776 120.8(2) ?
C30 C26 H26 2_776 . 119.6 ?
C26 C27 C25 . . 120.0(3) ?
C26 C27 C28 . . 119.6(2) ?
C28 C27 C25 . . 120.1(2) ?
C27 C28 H28 . . 119.6 ?
C29 C28 C27 . . 120.9(2) ?
C29 C28 H28 . . 119.6 ?
C28 C29 H29 . . 119.7 ?
C28 C29 C30 . . 120.5(2) ?
C30 C29 H29 . . 119.7 ?
C26 C30 C29 2_776 . 121.9(2) ?
C30 C30 C26 2_776 2_776 119.6(3) ?
C30 C30 C29 2_776 . 118.5(3) ?
C25 C27A C28A . . 121.4(12) ?
C26A C27A C25 . . 119.4(18) ?
C26A C27A C28A . . 119.1(14) ?
C27A C26A H26A . . 117.8 ?
C27A C26A C30A . 2_776 124(2) ?
C30A C26A H26A 2_776 . 117.8 ?
C29A C30A C30A . 2_776 126(2) ?
C30A C29A H29A . . 121.8 ?
C30A C29A C28A . . 116(2) ?
C28A C29A H29A . . 121.8 ?
C27A C28A H28A . . 118.1 ?
C29A C28A C27A . . 123.8(18) ?
C29A C28A H28A . . 118.1 ?
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
Cu1 O1 . 2.3327(12) y
Cu1 O3 . 1.9359(11) y
Cu1 O5 . 1.9614(11) y
Cu1 N1 . 2.0176(12) y
Cu1 N2 . 1.9976(13) y
O1 C13 . 1.2286(19) y
O2 H2 . 0.8400 ?
O2 C13 . 1.304(2) ?
O3 C19 . 1.2743(19) ?
O4 C19 . 1.249(2) ?
O5 C25 . 1.276(2) ?
O6 C25 . 1.234(2) ?
N1 C1 . 1.3370(19) ?
N1 C5 . 1.347(2) ?
N2 C6 . 1.3552(19) ?
N2 C10 . 1.3398(19) ?
C1 H1 . 0.9500 ?
C1 C2 . 1.387(2) ?
C2 H2A . 0.9500 ?
C2 C3 . 1.388(2) ?
C3 C4 . 1.391(2) ?
C3 C11 . 1.513(2) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.391(2) ?
C5 C6 . 1.482(2) ?
C6 C7 . 1.379(2) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.389(2) ?
C8 C9 . 1.395(2) ?
C8 C12 . 1.502(2) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.377(2) ?
C10 H10 . 0.9500 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.497(2) ?
C14 C15 . 1.361(2) ?
C14 C16 . 1.422(2) ?
C15 H15 . 0.9500 ?
C15 C18 2_757 1.421(2) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.376(2) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.405(2) ?
C18 C18 2_757 1.425(3) ?
C19 C20 . 1.507(2) ?
C20 C21 . 1.372(2) ?
C20 C23 . 1.418(2) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.407(2) ?
C22 C22 2_677 1.425(3) ?
C22 C24 2_677 1.424(2) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.363(2) ?
C24 H24 . 0.9500 ?
C25 C27 . 1.516(3) ?
C25 C27A . 1.518(9) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.365(3) ?
C26 C30 2_776 1.422(3) ?
C27 C28 . 1.412(4) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.365(3) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.427(3) ?
C30 C30 2_776 1.405(5) ?
C27A C26A . 1.17(3) ?
C27A C28A . 1.53(3) ?
C26A H26A . 0.9500 ?
C26A C30A 2_776 1.58(3) ?
C30A C30A 2_776 1.52(5) ?
C30A C29A . 1.31(3) ?
C29A H29A . 0.9500 ?
C29A C28A . 1.37(2) ?
C28A H28A . 0.9500 ?
_cod_database_fobs_code 2022276