#------------------------------------------------------------------------------
#$Date: 2019-02-14 05:37:23 +0200 (Thu, 14 Feb 2019) $
#$Revision: 213641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021509.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_2021509
loop_
_publ_author_name
'Shah, Syed Raza'
'Shah, Zarbad'
'Ullah, Najeeb'
'Hussain, Javid'
'Al-Harrasi, Rashid'
'Khan, Ajmal'
'Rawson, Jeremy M.'
'Al-Harrasi, Ahmed'
'Anwar, Muhammad U.'
_publ_section_title
;
Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and
Mg^II^ complexes with 1,10-phenanthroline and
2-(3,4-dichlorophenyl)acetic acid
;
_journal_coeditor_code JX3026
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619001396
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Li (C8 H5 Cl2 O2) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety 'C20 H15 Cl2 Li N2 O3'
_chemical_formula_sum 'C20 H15 Cl2 Li N2 O3'
_chemical_formula_weight 409.18
_chemical_name_systematic
Aqua[2-(3,4-dichlorophenyl)acetato-\kO](1,10-phenanthroline-\k^2^N,N')lithium(I)
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2016/6
_cell_angle_alpha 87.21(2)
_cell_angle_beta 86.978(13)
_cell_angle_gamma 76.42(2)
_cell_formula_units_Z 2
_cell_length_a 7.056(2)
_cell_length_b 10.226(5)
_cell_length_c 13.451(5)
_cell_measurement_reflns_used 8992
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 26.41
_cell_measurement_theta_min 2.98
_cell_volume 941.4(6)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_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 0.0334
_diffrn_reflns_av_unetI/netI 0.0182
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 29466
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.381
_diffrn_reflns_theta_min 2.973
_exptl_absorpt_coefficient_mu 0.368
_exptl_absorpt_correction_T_max 0.745373
_exptl_absorpt_correction_T_min 0.590733
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.443
_exptl_crystal_description prism
_exptl_crystal_F_000 420
_exptl_crystal_size_max 0.32
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.10
_refine_diff_density_max 0.437
_refine_diff_density_min -0.444
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.028
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 259
_refine_ls_number_reflns 3827
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.028
_refine_ls_R_factor_all 0.0546
_refine_ls_R_factor_gt 0.0441
_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^)+(0.0637P)^2^+0.5649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1180
_refine_ls_wR_factor_ref 0.1284
_reflns_number_gt 3197
_reflns_number_total 3827
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jx3026sup1.cif
_cod_data_source_block AN_Li_b_0m_a
_cod_original_cell_volume 941.5(7)
_cod_database_code 2021509
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
-1 0 0 123.19 4.20
1 0 0 114.99 4.90
1 0 0 122.49 4.30
-2 0 0 5289.27 138.69
-2 0 0 4940.81 139.59
-2 0 0 5092.79 139.99
2 0 0 5078.39 139.09
2 0 0 4982.80 139.99
2 0 0 5021.90 139.59
-3 0 0 155.78 6.10
-3 0 0 145.79 7.20
-3 0 0 161.88 7.10
-3 0 0 154.98 5.80
3 0 0 148.89 7.70
3 0 0 157.68 6.20
3 0 0 152.98 6.90
3 0 0 177.18 5.80
3 0 0 161.28 5.50
3 0 0 161.78 7.00
-4 0 0 183.28 7.50
-4 0 0 180.98 7.20
-4 0 0 189.98 8.80
4 0 0 185.18 7.10
4 0 0 187.28 9.60
4 0 0 175.98 8.70
4 0 0 182.28 7.70
4 0 0 201.58 6.60
-5 0 0 195.78 10.50
-5 0 0 172.68 7.70
-5 0 0 201.58 8.20
-5 0 0 183.88 10.10
5 0 0 199.58 9.90
5 0 0 170.88 11.10
5 0 0 195.08 7.60
5 0 0 180.48 7.00
5 0 0 170.38 11.30
-6 0 0 47.80 7.40
-7 0 0 -0.80 4.60
-7 0 0 8.70 5.20
-7 0 0 8.00 3.50
-7 0 0 9.40 4.10
-7 0 0 10.70 3.40
7 0 0 4.00 5.30
7 0 0 7.00 7.00
7 0 0 2.20 4.40
7 0 0 7.80 3.20
-8 0 0 6.90 4.70
-8 0 0 5.00 6.70
-8 0 0 -3.00 6.40
-8 0 0 9.70 4.40
8 0 0 7.40 4.10
8 0 0 -0.90 6.70
8 0 0 -13.00 8.10
8 0 0 -13.20 6.00
8 -1 0 -1.50 3.90
8 -1 0 12.40 5.60
8 -1 0 3.30 8.40
-8 1 0 -3.20 6.80
-8 1 0 -1.10 3.60
-8 1 0 -3.00 6.20
-8 1 0 -1.80 6.00
-8 1 0 -9.50 3.90
7 -1 0 3.30 3.30
7 -1 0 11.90 7.40
7 -1 0 6.80 5.30
-7 1 0 1.60 4.40
-7 1 0 7.10 3.40
-7 1 0 2.90 3.30
-7 1 0 2.00 4.50
6 -1 0 2.40 4.00
6 -1 0 6.00 5.40
6 -1 0 3.10 2.50
6 -1 0 0.60 2.20
-6 1 0 0.90 2.70
-6 1 0 2.00 4.00
-6 1 0 2.00 3.30
-6 1 0 4.10 2.60
5 -1 0 617.54 20.10
5 -1 0 626.24 17.90
5 -1 0 658.63 22.00
5 -1 0 535.35 17.30
5 -1 0 533.25 19.30
-5 1 0 542.85 18.00
-5 1 0 490.55 20.10
-5 1 0 575.94 19.20
-5 1 0 570.14 18.10
4 -1 0 36.00 4.50
4 -1 0 26.10 4.10
3 -1 0 59.19 3.70
3 -1 0 72.59 3.40
3 -1 0 51.59 5.20
-3 1 0 65.19 3.40
-3 1 0 58.79 4.20
-3 1 0 58.29 2.50
-3 1 0 68.59 3.40
-3 1 0 69.89 4.80
-3 1 0 54.39 4.40
2 -1 0 2622.04 69.09
2 -1 0 2502.75 69.19
2 -1 0 2509.55 68.79
2 -1 0 2424.66 69.49
2 -1 0 2423.76 69.99
2 -1 0 2510.75 68.99
-2 1 0 2519.35 68.79
-2 1 0 2406.76 68.99
-2 1 0 2479.85 68.99
-2 1 0 2575.24 70.09
-2 1 0 2530.65 69.69
1 -1 0 26.80 1.50
1 -1 0 25.10 1.40
1 -1 0 28.20 1.40
1 -1 0 25.40 2.00
1 -1 0 26.60 1.60
-1 1 0 26.00 1.40
-1 1 0 25.30 1.70
-1 1 0 26.40 1.50
-1 1 0 21.80 1.70
-1 -1 0 2151.58 55.79
-1 -1 0 1758.82 55.79
-1 -1 0 2108.49 55.49
1 1 0 1758.82 55.59
1 1 0 2104.99 55.79
1 1 0 2191.88 55.89
-3 -1 0 168.58 7.70
-3 -1 0 178.08 6.80
-3 -1 0 174.18 6.30
-3 -1 0 180.98 5.40
-3 -1 0 170.98 7.20
3 1 0 166.08 6.90
3 1 0 181.98 7.40
3 1 0 170.28 6.20
3 1 0 162.18 7.80
-4 -1 0 770.12 23.90
-4 -1 0 749.03 22.90
-4 -1 0 762.72 22.40
-4 -1 0 747.43 22.00
4 1 0 746.83 24.30
4 1 0 740.53 23.10
4 1 0 754.22 24.20
4 1 0 743.83 22.30
4 1 0 734.53 24.70
-5 -1 0 149.29 9.10
-5 -1 0 161.48 9.40
-5 -1 0 174.48 7.80
-5 -1 0 162.58 6.80
-5 -1 0 155.58 7.20
5 1 0 161.78 8.10
5 1 0 163.28 6.90
5 1 0 156.38 10.00
5 1 0 161.48 9.40
-6 -1 0 87.09 6.40
-6 -1 0 80.09 8.60
-7 -1 0 14.00 5.40
-7 -1 0 5.20 3.20
-7 -1 0 15.50 3.90
-7 -1 0 11.70 5.60
7 1 0 7.20 6.50
7 1 0 13.70 3.60
7 1 0 10.40 4.70
7 1 0 0.70 5.50
-8 -1 0 -0.40 6.40
-8 -1 0 3.80 3.70
-8 -1 0 2.60 4.50
-8 -1 0 6.20 6.70
8 1 0 -3.00 4.10
8 1 0 10.30 5.20
8 1 0 5.40 8.50
8 1 0 -5.10 6.20
8 -2 0 12.00 5.10
8 -2 0 -3.50 3.80
8 -2 0 1.00 8.70
-8 2 0 1.50 3.90
-8 2 0 -3.90 7.50
-8 2 0 -8.60 4.10
-8 2 0 9.30 6.90
-8 2 0 -8.60 5.70
7 -2 0 52.59 5.90
7 -2 0 63.09 7.50
7 -2 0 52.99 11.00
7 -2 0 43.40 5.40
-7 2 0 51.69 6.30
-7 2 0 33.30 7.00
-7 2 0 42.50 5.50
-7 2 0 47.10 5.00
6 -2 0 34.10 4.60
6 -2 0 38.10 7.10
6 -2 0 20.40 4.70
6 -2 0 42.00 4.40
-6 2 0 48.80 5.30
-6 2 0 36.00 6.50
-6 2 0 35.70 4.80
-6 2 0 27.70 4.20
5 -2 0 645.94 19.40
5 -2 0 608.84 19.30
5 -2 0 630.14 20.30
5 -2 0 617.04 22.70
-5 2 0 635.04 19.60
-5 2 0 637.24 22.50
-5 2 0 599.74 19.60
-5 2 0 646.64 20.30
4 -2 0 107.59 5.20
4 -2 0 113.09 5.60
4 -2 0 111.79 7.50
4 -2 0 104.09 5.80
-4 2 0 106.99 5.40
-4 2 0 110.39 7.40
-4 2 0 110.69 5.30
-4 2 0 119.19 5.50
-4 2 0 108.19 6.50
3 -2 0 715.43 20.60
3 -2 0 651.53 21.50
3 -2 0 708.03 21.00
3 -2 0 677.73 22.30
3 -2 0 704.83 20.50
-3 2 0 722.13 20.70
-3 2 0 738.63 21.90
-3 2 0 706.13 20.70
-3 2 0 700.23 20.70
-3 2 0 713.33 20.60
2 -2 0 340.27 10.50
2 -2 0 321.77 10.10
2 -2 0 321.77 11.00
2 -2 0 335.97 10.40
2 -2 0 313.07 10.20
-2 2 0 328.37 10.10
-2 2 0 332.47 9.70
-2 2 0 320.17 10.60
-2 2 0 311.87 10.10
-2 2 0 355.26 10.40
1 -2 0 303.97 8.90
1 -2 0 290.37 9.00
1 -2 0 290.07 9.30
1 -2 0 293.77 8.90
-1 2 0 295.87 9.30
-1 2 0 288.37 8.90
-1 2 0 278.17 8.90
0 -2 0 2056.19 56.99
0 -2 0 2095.79 57.19
0 -2 0 2044.30 57.49
0 2 0 1979.00 57.49
0 2 0 2092.69 57.09
0 2 0 2116.19 56.99
1 2 0 6324.27 173.08
-3 -2 0 1056.59 31.10
-3 -2 0 1052.49 31.70
-3 -2 0 1077.99 30.90
-3 -2 0 1041.40 29.90
3 2 0 1069.69 30.20
3 2 0 1087.89 31.20
3 2 0 981.60 31.60
3 2 0 1037.60 30.80
-4 -2 0 3546.65 96.69
-4 -2 0 3306.37 95.09
-4 -2 0 3353.16 94.49
-4 -2 0 3356.66 97.19
4 2 0 3497.15 95.99
4 2 0 3595.54 97.79
4 2 0 3460.05 96.59
4 2 0 3495.25 98.29
-5 -2 0 73.29 7.40
-5 -2 0 71.39 3.40
-5 -2 0 72.19 5.80
-5 -2 0 64.09 6.70
-5 -2 0 59.49 2.90
5 2 0 73.59 6.10
5 2 0 68.59 7.60
5 2 0 75.49 5.10
5 2 0 59.39 9.90
5 2 0 78.49 7.40
-6 -2 0 1045.50 34.10
-6 -2 0 1078.19 35.10
-6 -2 0 1048.00 29.90
-6 -2 0 1059.29 32.50
6 2 0 1056.79 32.60
6 2 0 1026.80 34.70
6 2 0 1067.79 31.60
6 2 0 1059.79 34.10
6 2 0 1024.90 35.30
-7 -2 0 16.00 4.00
-7 -2 0 23.10 6.10
-7 -2 0 16.20 4.20
-7 -2 0 22.40 3.30
7 2 0 24.40 3.90
7 2 0 29.50 7.80
7 2 0 15.70 4.80
7 2 0 23.70 6.30
7 2 0 19.90 5.90
-8 -2 0 -1.50 6.60
-8 -2 0 9.70 4.70
-8 -2 0 2.10 5.90
-8 -2 0 0.20 4.00
8 2 0 -1.50 5.20
8 2 0 11.90 7.30
8 2 0 1.40 8.10
8 2 0 8.00 4.50
7 -3 0 31.10 14.30
7 -3 0 63.19 6.60
7 -3 0 77.99 6.70
7 -3 0 74.49 8.00
-7 3 0 61.69 9.20
-7 3 0 57.39 6.90
-7 3 0 55.09 6.90
-7 3 0 51.29 6.60
6 -3 0 5.50 2.70
6 -3 0 -1.20 2.80
6 -3 0 0.80 3.40
6 -3 0 4.70 5.60
-6 3 0 0.40 2.60
-6 3 0 4.70 5.10
-6 3 0 2.10 2.70
-6 3 0 3.20 2.90
5 -3 0 7.80 4.40
5 -3 0 4.80 3.60
5 -3 0 2.00 2.90
5 -3 0 5.30 2.40
-5 3 0 3.70 2.30
-5 3 0 4.10 2.60
-5 3 0 3.90 2.40
-5 3 0 5.40 4.00
4 -3 0 520.35 18.30
4 -3 0 494.65 15.60
4 -3 0 503.05 16.30
4 -3 0 494.75 16.60
4 -3 0 504.75 15.80
-4 3 0 507.35 15.70
-4 3 0 504.05 17.30
-4 3 0 494.95 16.00
-4 3 0 524.05 15.40
-4 3 0 521.75 16.00
-4 3 0 465.15 18.10
3 -3 0 998.20 28.90
3 -3 0 1019.00 29.20
3 -3 0 982.90 28.90
3 -3 0 999.90 28.60
3 -3 0 984.50 30.10
-3 3 0 983.40 28.60
-3 3 0 977.90 27.70
-3 3 0 983.00 28.90
-3 3 0 965.70 28.60
-3 3 0 965.90 29.50
2 -3 0 1777.12 50.29
2 -3 0 1790.52 50.79
2 -3 0 1734.53 50.79
2 -3 0 1854.31 50.79
2 -3 0 1818.82 50.29
-2 3 0 1820.22 50.29
-2 3 0 1737.63 50.19
-2 3 0 1785.02 50.69
1 -3 0 3.10 1.50
1 -3 0 3.50 1.20
-1 3 0 2.40 1.10
-1 3 0 5.10 1.20
-1 3 0 3.10 1.40
-1 -3 0 897.71 26.00
-1 -3 0 956.80 26.90
-1 -3 0 898.01 26.10
-1 -3 0 925.41 26.60
1 3 0 875.61 26.60
1 3 0 895.91 26.50
1 3 0 938.11 26.20
1 3 0 902.41 26.40
-2 -3 0 106.79 5.30
-2 -3 0 123.89 5.40
-2 -3 0 110.79 5.50
-2 -3 0 114.69 5.40
-2 -3 0 113.89 4.90
2 3 0 110.19 5.30
2 3 0 121.49 4.90
2 3 0 101.39 5.30
2 3 0 112.89 5.50
2 3 0 113.99 5.20
-3 -3 0 5.60 2.10
-3 -3 0 -0.20 1.50
-3 -3 0 1.80 2.00
-3 -3 0 0.60 2.40
-3 -3 0 1.40 1.70
3 3 0 3.60 2.00
3 3 0 0.10 2.00
3 3 0 0.00 1.70
3 3 0 1.90 1.70
3 3 0 -1.80 2.50
-4 -3 0 3174.88 91.19
-4 -3 0 3257.17 97.99
-4 -3 0 3367.66 92.19
-4 -3 0 3262.67 92.39
-4 -3 0 3244.48 90.89
4 3 0 3271.07 91.89
4 3 0 3388.66 97.29
4 3 0 3183.68 93.19
4 3 0 3275.07 92.29
-5 -3 0 377.56 14.80
-5 -3 0 367.76 11.90
-5 -3 0 368.76 13.10
-5 -3 0 378.56 15.40
-5 -3 0 380.86 14.10
5 3 0 352.16 15.90
5 3 0 369.76 14.00
-6 -3 0 946.61 30.00
-6 -3 0 979.50 32.30
-6 -3 0 1017.60 33.50
-6 -3 0 990.90 31.00
-6 -3 0 908.01 27.80
6 3 0 944.71 33.30
6 3 0 993.00 30.00
6 3 0 1008.30 32.30
6 3 0 1009.50 33.40
6 3 0 994.80 31.00
-7 -3 0 27.10 4.40
-7 -3 0 25.00 5.90
-7 -3 0 26.80 6.90
-7 -3 0 32.90 5.50
7 3 0 20.70 6.30
7 3 0 22.90 7.00
7 3 0 37.60 5.60
7 3 0 19.80 4.20
7 3 0 37.00 7.90
-8 -3 0 20.20 4.70
-8 -3 0 26.90 5.50
-8 -3 0 34.00 8.70
-8 -3 0 28.30 7.50
8 3 0 23.30 7.70
8 3 0 20.30 5.00
8 3 0 15.00 5.40
8 3 0 30.70 9.10
7 -4 0 -1.10 3.90
7 -4 0 -3.80 7.40
7 -4 0 4.60 3.70
7 -4 0 -1.20 4.10
-7 4 0 0.00 6.70
-7 4 0 2.00 3.80
-7 4 0 -1.90 2.70
-7 4 0 -10.50 6.20
6 -4 0 33.20 4.50
6 -4 0 35.90 6.20
6 -4 0 36.10 7.70
6 -4 0 39.50 5.40
-6 4 0 28.50 4.30
-6 4 0 38.60 4.30
-6 4 0 29.00 3.90
5 -4 0 2.00 3.10
5 -4 0 -0.10 2.30
5 -4 0 0.80 1.90
5 -4 0 1.30 4.80
-5 4 0 4.40 2.60
-5 4 0 5.10 2.60
-5 4 0 1.00 1.50
-5 4 0 -1.00 3.50
-5 4 0 6.80 4.60
4 -4 0 252.77 9.60
4 -4 0 249.48 9.60
4 -4 0 245.88 10.40
4 -4 0 260.27 11.70
4 -4 0 254.07 10.30
-4 4 0 250.77 10.90
-4 4 0 240.38 9.60
-4 4 0 259.87 9.90
-4 4 0 238.68 9.50
3 -4 0 432.36 15.40
3 -4 0 448.26 14.30
3 -4 0 460.35 14.50
3 -4 0 446.96 15.10
3 -4 0 435.36 14.90
-3 4 0 442.76 14.90
-3 4 0 453.45 14.30
-3 4 0 452.75 15.10
-3 4 0 423.26 14.30
2 -4 0 591.94 19.10
2 -4 0 607.04 18.40
2 -4 0 596.54 18.60
2 -4 0 611.64 18.30
-2 4 0 585.14 18.30
-2 4 0 602.74 18.30
-2 4 0 598.84 19.10
1 -4 0 51.99 4.30
1 -4 0 53.99 3.70
1 -4 0 59.59 2.10
1 -4 0 56.99 3.70
-1 4 0 59.59 4.60
-1 4 0 57.39 3.50
-1 4 0 51.59 3.60
0 -4 0 307.37 10.10
0 -4 0 306.17 10.40
0 -4 0 304.57 11.00
0 4 0 312.17 10.10
0 4 0 297.17 11.00
0 4 0 312.57 10.20
-1 -4 0 2.20 1.70
-1 -4 0 1.70 1.60
-1 -4 0 0.20 1.30
-1 -4 0 3.40 1.10
1 4 0 1.40 1.60
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1 2 -5 1301.77 36.60
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6 -2 5 71.89 7.80
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-1 3 6 4.60 1.70
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-3 4 6 70.79 7.60
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-3 -4 -6 3.90 2.30
-3 -4 -6 7.70 3.30
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-4 5 6 2.10 5.30
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-3 5 6 68.09 6.00
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-2 5 6 60.59 8.50
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4 1 8 243.58 11.10
4 1 8 252.57 13.30
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-5 -1 -8 59.89 7.80
-5 -1 -8 79.89 7.40
-5 -1 -8 59.59 7.90
-5 -1 -8 62.39 8.40
5 1 8 72.59 7.50
5 1 8 65.39 7.70
5 1 8 59.09 6.00
5 1 8 66.59 8.30
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-6 -1 -8 13.20 4.40
-6 -1 -8 12.70 5.20
-6 -1 -8 6.30 4.80
-6 -1 -8 4.80 5.10
-6 -1 -8 14.60 5.70
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-7 -1 -8 -0.80 6.10
-7 -1 -8 1.70 6.00
-7 -1 -8 2.20 5.40
-7 -1 -8 0.20 4.40
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-6 2 8 274.67 13.50
-6 2 8 286.07 19.30
-6 2 8 260.97 17.20
-6 2 8 271.07 14.10
-6 2 8 279.57 14.20
-6 2 8 253.27 17.40
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-5 2 8 18.00 6.10
-5 2 8 3.30 4.40
-5 2 8 20.00 5.80
-5 2 8 1.90 3.80
-5 2 8 7.60 4.00
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-4 2 8 683.13 25.30
-4 2 8 663.03 24.60
-4 2 8 708.43 24.60
-4 2 8 665.43 22.50
-4 2 8 679.63 23.70
-4 2 8 674.13 21.90
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-3 2 8 -2.30 4.10
-3 2 8 -5.70 3.70
-3 2 8 0.50 3.20
-3 2 8 0.60 2.20
-3 2 8 1.80 4.00
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2 -2 -8 127.59 7.80
2 -2 -8 120.99 4.00
2 -2 -8 119.39 4.00
-2 2 8 116.39 7.30
-2 2 8 124.99 8.60
-2 2 8 129.99 8.10
-2 2 8 108.19 9.80
-2 2 8 122.49 5.10
-2 2 8 114.59 4.60
1 -2 -8 87.09 6.70
1 -2 -8 76.39 6.30
1 -2 -8 83.99 4.00
1 -2 -8 96.89 7.80
1 -2 -8 76.09 3.90
-1 2 8 75.99 6.50
-1 2 8 82.89 4.90
-1 2 8 80.09 6.20
-1 2 8 80.69 4.20
-1 2 8 77.59 6.70
-1 2 8 74.69 6.40
-1 2 8 78.79 4.00
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0 -2 -8 406.66 14.30
0 -2 -8 380.36 12.60
0 -2 -8 366.56 13.70
0 2 8 375.26 12.70
0 2 8 370.26 13.30
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0 2 8 357.46 14.70
0 2 8 403.56 12.10
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-1 -2 -8 263.47 9.90
-1 -2 -8 275.87 9.30
-1 -2 -8 256.47 10.10
-1 -2 -8 272.67 11.70
-1 -2 -8 266.07 10.90
1 2 8 268.17 9.20
1 2 8 259.37 10.80
1 2 8 246.08 11.10
1 2 8 266.27 9.90
1 2 8 257.67 11.40
1 2 8 255.77 11.20
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-2 -2 -8 390.96 13.60
-2 -2 -8 381.86 13.00
-2 -2 -8 378.66 13.80
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2 2 8 371.76 14.90
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2 2 8 389.46 13.50
2 2 8 377.86 13.00
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-3 -2 -8 753.22 27.00
-3 -2 -8 776.92 25.40
-3 -2 -8 821.52 26.30
-3 -2 -8 798.72 23.70
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3 2 8 771.12 28.80
3 2 8 816.32 25.70
3 2 8 769.02 26.90
3 2 8 803.12 26.50
3 2 8 815.72 25.20
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-4 -2 -8 -2.10 3.10
-4 -2 -8 -4.30 3.10
-4 -2 -8 -1.50 3.40
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-5 -2 -8 11.80 4.80
-5 -2 -8 7.00 4.40
-5 -2 -8 0.40 4.20
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-6 -2 -8 1.30 3.50
-6 -2 -8 5.30 4.70
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-7 -2 -8 95.69 12.00
-7 -2 -8 92.49 10.30
-7 -2 -8 95.09 8.10
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7 2 8 80.39 5.50
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-6 3 8 31.60 6.40
-6 3 8 64.79 8.60
-6 3 8 36.80 6.60
-6 3 8 52.59 10.50
-6 3 8 50.69 9.40
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-5 3 8 299.47 16.10
-5 3 8 336.37 17.40
-5 3 8 342.27 18.70
-5 3 8 297.97 14.30
-5 3 8 310.07 15.20
-5 3 8 315.67 13.70
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-4 3 8 844.02 29.70
-4 3 8 810.22 26.80
-4 3 8 834.52 26.80
-4 3 8 840.82 30.20
-4 3 8 809.52 28.30
-4 3 8 857.11 28.80
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-3 3 8 101.39 8.70
-3 3 8 110.39 7.40
-3 3 8 103.09 9.00
-3 3 8 109.49 8.50
-3 3 8 106.49 10.00
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2 -3 -8 133.49 4.40
2 -3 -8 133.59 4.40
-2 3 8 137.69 9.60
-2 3 8 137.79 5.60
-2 3 8 146.99 9.20
-2 3 8 158.18 12.40
-2 3 8 131.99 5.10
-2 3 8 138.69 7.70
-2 3 8 145.59 9.20
1 -3 -8 4.80 3.50
1 -3 -8 5.00 1.60
1 -3 -8 2.90 4.30
1 -3 -8 2.20 3.50
1 -3 -8 5.60 1.70
-1 3 8 5.90 3.50
-1 3 8 6.50 1.80
-1 3 8 4.30 2.30
-1 3 8 5.00 3.10
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0 -3 -8 6.50 3.00
0 -3 -8 10.30 2.80
0 -3 -8 13.90 2.30
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0 3 8 12.10 2.20
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0 3 8 8.90 2.80
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-1 -3 -8 452.35 15.20
-1 -3 -8 419.46 16.20
-1 -3 -8 444.76 14.90
-1 -3 -8 424.86 14.40
1 3 8 421.56 16.00
1 3 8 425.86 14.40
1 3 8 408.96 15.70
1 3 8 407.86 16.00
1 3 8 434.56 15.50
1 3 8 437.66 14.10
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-2 -3 -8 120.99 6.60
-2 -3 -8 135.89 7.80
-2 -3 -8 141.49 8.00
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2 3 8 119.89 8.60
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2 3 8 118.99 7.90
2 3 8 129.69 7.80
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-3 -3 -8 57.29 6.50
-3 -3 -8 55.79 5.70
-3 -3 -8 59.39 4.80
-3 -3 -8 51.69 5.90
-3 -3 -8 70.19 6.80
3 3 8 68.49 8.00
3 3 8 81.79 8.00
3 3 8 76.79 7.00
3 3 8 54.29 5.90
3 3 8 61.09 5.80
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-4 -3 -8 102.89 7.80
-4 -3 -8 112.19 8.90
-4 -3 -8 102.69 7.40
-4 -3 -8 107.39 7.80
4 3 8 124.39 8.20
4 3 8 122.79 9.80
4 3 8 108.29 7.70
4 3 8 103.69 10.50
4 3 8 115.49 7.90
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-5 -3 -8 1527.75 46.80
-5 -3 -8 1514.35 46.80
-5 -3 -8 1459.05 42.70
-5 -3 -8 1451.55 44.80
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5 3 8 1542.25 48.00
5 3 8 1544.05 46.00
5 3 8 1526.25 48.20
5 3 8 1507.25 45.20
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-6 -3 -8 -1.30 3.20
-6 -3 -8 -1.00 4.80
-6 -3 -8 -3.00 4.90
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6 3 8 1.00 3.30
6 3 8 0.50 6.80
6 3 8 2.00 4.90
-7 -3 -8 17.30 6.80
-7 -3 -8 5.10 6.40
-7 -3 -8 8.00 3.70
-7 -3 -8 5.20 6.80
-7 -3 -8 11.20 5.20
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7 3 8 12.80 3.50
7 3 8 -1.00 7.40
7 3 8 16.10 8.80
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-6 4 8 -3.90 12.40
-6 4 8 23.20 8.80
-6 4 8 20.90 7.20
-6 4 8 17.40 5.00
-6 4 8 18.30 6.00
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-5 4 8 163.68 9.60
-5 4 8 187.28 12.70
-5 4 8 153.08 12.30
-5 4 8 140.19 11.50
-5 4 8 154.88 15.20
-5 4 8 189.78 15.70
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-4 4 8 1135.79 37.00
-4 4 8 1138.49 38.50
-4 4 8 1096.29 34.50
-4 4 8 1124.99 38.70
-4 4 8 1144.49 36.60
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-3 4 8 311.07 15.70
-3 4 8 290.57 14.60
-3 4 8 316.57 13.40
-3 4 8 287.67 12.10
-3 4 8 304.97 14.30
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2 -4 -8 1516.35 42.90
-2 4 8 1590.84 48.40
-2 4 8 1617.74 48.00
-2 4 8 1540.45 43.70
-2 4 8 1587.14 45.90
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-2 4 8 1559.64 46.20
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1 -4 -8 1248.38 36.10
1 -4 -8 1120.39 33.00
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-1 4 8 1151.08 36.80
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-1 -4 -8 233.68 10.40
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1 4 8 232.78 11.30
1 4 8 238.38 11.00
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-2 -4 -8 482.15 16.80
-2 -4 -8 488.35 17.20
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2 4 8 500.05 17.50
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-3 -4 -8 15.00 4.00
-3 -4 -8 30.40 4.90
-3 -4 -8 25.20 3.60
-3 -4 -8 24.90 4.40
-3 -4 -8 27.00 4.30
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3 4 8 28.00 4.30
3 4 8 28.60 5.60
3 4 8 22.30 4.00
3 4 8 30.00 4.70
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-4 -4 -8 31.10 4.80
-4 -4 -8 30.50 3.70
-4 -4 -8 27.10 5.20
-4 -4 -8 38.80 5.80
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4 4 8 39.70 5.30
4 4 8 46.40 6.50
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-5 -4 -8 172.58 11.10
-5 -4 -8 174.68 11.20
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-6 -4 -8 187.58 11.60
-6 -4 -8 171.68 8.60
-6 -4 -8 159.68 11.80
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6 4 8 178.88 12.80
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-7 -4 -8 152.28 11.60
-7 -4 -8 126.09 12.90
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7 4 8 126.69 8.50
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7 4 8 133.19 14.30
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-5 5 8 22.30 6.70
-5 5 8 14.30 8.80
-5 5 8 24.70 4.30
-5 5 8 25.60 6.70
-5 5 8 17.10 6.70
-5 5 8 22.50 9.70
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-4 5 8 29.20 6.40
-4 5 8 31.50 5.80
-4 5 8 29.50 7.60
-4 5 8 33.90 7.70
-4 5 8 22.90 4.20
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-3 5 8 227.68 7.40
-3 5 8 245.08 14.70
-3 5 8 228.28 10.70
-3 5 8 258.77 13.80
-3 5 8 229.88 14.10
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-3 5 8 223.08 7.40
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-2 5 8 1595.74 48.40
-2 5 8 1530.75 43.80
-2 5 8 1568.34 46.00
-2 5 8 1536.25 44.00
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1 -5 -8 223.38 8.60
1 -5 -8 214.28 8.00
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0 -5 -8 4.50 2.80
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-2 -5 -8 25.10 4.40
-2 -5 -8 19.80 3.80
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-3 -5 -8 1.70 3.00
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-6 -5 -8 269.47 18.10
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-7 -5 -8 26.50 7.70
-7 -5 -8 30.90 7.90
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-5 6 8 17.80 7.20
-5 6 8 11.90 6.80
-5 6 8 14.50 3.60
-5 6 8 7.60 6.20
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-4 6 8 96.69 11.40
-4 6 8 74.49 10.80
-4 6 8 92.69 11.20
-4 6 8 89.69 10.90
-4 6 8 74.29 6.90
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-3 6 8 85.69 7.00
-3 6 8 89.19 12.40
-3 6 8 76.29 9.00
-3 6 8 90.19 10.60
-3 6 8 75.09 4.30
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2 -6 -8 185.08 11.80
-2 6 8 183.48 7.60
-2 6 8 204.18 13.30
-2 6 8 178.48 7.30
-2 6 8 188.38 12.60
-2 6 8 173.18 9.50
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1 -6 -8 599.64 22.30
1 -6 -8 622.74 19.30
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-1 6 8 612.74 23.40
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-3 -6 -8 92.89 7.50
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4 6 8 95.59 7.90
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-4 7 8 17.40 5.30
-4 7 8 23.30 7.40
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-3 7 8 81.49 5.10
-3 7 8 84.39 5.50
-3 7 8 89.59 7.30
-3 7 8 96.59 11.60
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2 -1 -9 -0.30 4.10
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0 -1 -9 35.40 4.70
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-1 -1 -9 168.78 7.70
-1 -1 -9 187.58 7.90
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-6 2 9 278.67 14.40
-6 2 9 252.67 18.10
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-5 2 9 80.39 11.80
-5 2 9 79.99 10.90
-5 2 9 88.29 13.30
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-3 2 9 -2.80 4.50
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-2 2 9 16.00 2.40
-2 2 9 13.20 4.60
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1 -2 -9 18.50 3.40
1 -2 -9 18.50 2.30
1 -2 -9 15.40 2.60
1 -2 -9 8.10 3.70
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-1 2 9 16.60 2.60
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-5 -2 -9 49.50 6.70
-5 -2 -9 66.89 8.00
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-6 3 9 101.59 10.40
-6 3 9 94.29 12.10
-6 3 9 133.29 18.00
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-5 3 9 6.10 5.40
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-4 3 9 31.50 4.80
-4 3 9 29.80 6.00
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-3 3 9 -1.80 4.00
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-3 3 9 -3.60 4.30
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-2 3 9 1665.43 50.79
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1 3 9 510.15 16.40
1 3 9 509.75 15.90
1 3 9 508.15 17.60
1 3 9 497.05 18.30
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-2 -4 -9 20.90 4.00
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-7 -4 -9 24.20 4.30
-7 -4 -9 21.50 7.50
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-5 5 9 -1.90 7.10
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-4 5 9 16.40 6.20
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-2 5 9 185.78 11.50
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-2 6 9 5.10 5.40
-2 6 9 4.40 4.10
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-2 2 10 432.36 13.80
-2 2 10 449.16 14.60
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-2 2 10 437.96 18.10
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-1 -2 -10 2.20 2.90
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-3 -2 -10 40.50 4.90
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-6 -2 -10 175.88 14.00
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-7 -2 -10 20.30 5.50
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-5 3 10 -0.40 7.40
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-5 3 10 -0.80 4.00
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-3 3 10 62.59 9.50
-3 3 10 73.19 9.30
-3 3 10 62.59 5.80
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-2 3 10 6.00 3.80
-2 3 10 3.80 5.10
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-1 3 10 412.46 14.80
-1 3 10 415.06 18.00
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-3 -3 -10 1243.48 37.90
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4 2 15 69.09 11.00
2 -3 -15 -2.60 2.40
2 -3 -15 -11.10 7.30
2 -3 -15 6.90 5.90
2 -3 -15 2.30 2.30
-2 3 15 0.40 7.10
-2 3 15 6.30 8.10
-2 3 15 2.20 3.20
-2 3 15 3.20 4.50
1 -3 -15 72.99 6.70
1 -3 -15 75.99 10.40
1 -3 -15 52.99 9.60
-1 3 15 91.79 13.10
-1 3 15 73.59 10.30
-1 3 15 79.69 7.40
-1 3 15 64.99 10.30
0 -3 -15 119.09 12.20
0 -3 -15 124.89 9.00
0 -3 -15 140.79 15.30
0 -3 -15 134.39 9.10
0 -3 -15 128.09 11.00
0 3 15 129.19 11.80
0 3 15 120.79 13.40
0 3 15 136.89 15.10
0 3 15 136.89 14.00
0 3 15 131.89 9.20
-1 -3 -15 103.89 10.10
-1 -3 -15 68.69 11.20
-1 -3 -15 111.29 9.50
-1 -3 -15 99.09 8.90
-1 -3 -15 93.29 13.80
1 3 15 104.59 11.40
1 3 15 101.49 11.90
1 3 15 92.99 13.70
1 3 15 98.99 10.10
1 3 15 105.59 14.10
-2 -3 -15 87.99 12.60
-2 -3 -15 67.49 8.80
-2 -3 -15 91.19 9.40
2 3 15 80.09 9.70
2 3 15 84.79 13.20
2 3 15 84.69 10.90
2 3 15 76.99 6.80
2 3 15 79.29 10.50
2 3 15 69.49 10.00
-3 -3 -15 -0.50 6.90
-3 -3 -15 3.10 4.50
-3 -3 -15 11.00 5.50
3 3 15 -1.90 7.50
3 3 15 -2.80 7.40
3 3 15 -1.30 7.30
3 3 15 10.80 7.10
-4 -3 -15 39.70 5.70
-4 -3 -15 41.00 8.80
-4 -3 -15 32.90 5.90
-4 -3 -15 39.30 10.90
4 3 15 41.90 9.60
4 3 15 25.40 8.30
4 3 15 19.80 10.00
4 3 15 27.80 9.80
2 -4 -15 5.00 2.10
2 -4 -15 2.50 1.90
2 -4 -15 5.40 6.40
-2 4 15 26.80 9.70
-2 4 15 7.50 8.30
-2 4 15 10.40 8.70
-2 4 15 9.40 3.70
-2 4 15 11.00 4.50
1 -4 -15 8.10 3.20
1 -4 -15 0.10 8.10
1 -4 -15 3.30 3.40
1 -4 -15 3.70 6.60
1 -4 -15 9.50 5.90
-1 4 15 13.30 8.50
-1 4 15 13.10 8.10
-1 4 15 4.60 5.40
-1 4 15 5.30 4.10
0 -4 -15 280.67 12.70
0 -4 -15 306.17 19.50
0 -4 -15 287.67 16.70
0 4 15 274.77 13.00
0 4 15 282.47 10.10
0 4 15 282.87 17.90
0 4 15 277.17 17.80
0 4 15 269.57 15.20
0 4 15 282.17 17.80
-1 -4 -15 42.40 9.70
-1 -4 -15 28.50 5.00
-1 -4 -15 35.80 6.70
-1 -4 -15 33.70 5.80
1 4 15 32.60 7.40
1 4 15 37.60 9.10
1 4 15 46.60 9.20
1 4 15 31.00 7.60
1 4 15 36.70 5.90
1 4 15 39.80 6.10
-2 -4 -15 21.60 5.60
-2 -4 -15 16.90 5.10
-2 -4 -15 34.50 8.70
2 4 15 15.70 8.00
2 4 15 17.80 4.50
2 4 15 15.70 8.00
2 4 15 21.30 6.60
2 4 15 16.00 7.90
-3 -4 -15 2.40 5.60
-3 -4 -15 3.80 4.60
-3 -4 -15 -0.70 7.70
3 4 15 -8.20 7.20
3 4 15 0.30 6.80
3 4 15 -4.00 5.10
3 4 15 -5.80 7.20
3 4 15 3.40 8.80
-4 -4 -15 -0.60 7.40
-4 -4 -15 10.00 5.20
-4 -4 -15 -2.60 4.50
4 4 15 2.00 8.10
4 4 15 4.00 9.20
4 4 15 -7.80 7.50
4 4 15 2.20 6.60
4 4 15 6.80 9.40
1 -5 -15 93.49 11.40
1 -5 -15 87.99 7.30
1 -5 -15 103.29 11.50
-1 5 15 92.19 8.40
-1 5 15 111.19 13.40
-1 5 15 91.19 8.90
-1 5 15 103.59 10.40
-1 5 15 96.49 14.60
0 -5 -15 9.30 5.90
0 -5 -15 12.70 4.10
0 -5 -15 30.40 12.80
0 -5 -15 3.50 4.70
0 5 15 17.60 6.50
0 5 15 15.90 5.50
0 5 15 18.60 8.00
0 5 15 19.40 8.80
0 5 15 17.30 4.80
-1 -5 -15 5.30 8.20
1 5 15 17.50 7.30
1 5 15 13.50 8.60
1 5 15 25.00 4.90
1 5 15 14.70 5.60
1 5 15 22.50 8.40
-2 -5 -15 -0.80 5.10
-2 -5 -15 8.90 8.00
-2 -5 -15 0.30 4.70
2 5 15 16.20 7.80
2 5 15 5.20 7.90
2 5 15 3.70 8.10
2 5 15 -2.30 6.20
2 5 15 0.50 5.60
-3 -5 -15 83.19 9.20
-3 -5 -15 94.09 14.20
-3 -5 -15 91.19 10.40
3 5 15 76.49 10.90
3 5 15 108.19 14.90
3 5 15 72.69 12.30
3 5 15 76.59 11.30
3 5 15 98.49 13.70
0 -6 -15 138.29 12.60
0 6 15 131.69 17.50
-1 -6 -15 6.60 4.80
-1 -6 -15 6.20 6.10
1 6 15 13.70 6.60
1 6 15 5.30 8.40
1 6 15 21.00 6.20
1 6 15 15.00 9.30
1 6 15 2.30 7.70
-2 -6 -15 18.90 6.00
2 6 15 25.00 9.70
2 6 15 17.00 8.50
2 6 15 17.70 7.50
2 6 15 13.20 6.60
2 6 15 17.10 9.10
1 3 -16 0.30 8.40
1 3 -16 5.90 5.50
-1 -3 16 -6.00 6.20
-1 -3 16 15.10 6.80
-1 -3 16 13.20 8.30
0 3 -16 3.70 5.30
0 3 -16 5.00 8.20
0 -3 16 5.50 6.80
0 -3 16 -1.00 7.00
0 -3 16 15.00 8.20
1 2 -16 16.30 5.10
1 2 -16 19.30 8.80
-1 -2 16 25.80 8.60
-1 -2 16 28.90 6.60
0 2 -16 68.99 11.20
0 2 -16 77.79 9.50
0 -2 16 61.69 9.70
0 -2 16 94.29 11.40
0 -2 16 73.69 9.50
-1 2 -16 2.50 7.90
-1 2 -16 -8.10 5.20
1 -2 16 7.30 7.30
1 -2 16 -10.60 6.70
1 -2 16 10.00 8.10
2 1 -16 10.30 4.00
2 1 -16 18.80 9.30
2 1 -16 11.90 5.90
2 1 -16 8.20 5.00
-2 -1 16 5.10 9.80
-2 -1 16 7.00 8.20
-2 -1 16 11.80 5.80
-2 -1 16 13.50 5.00
1 1 -16 15.60 8.90
1 1 -16 23.00 5.00
1 1 -16 19.20 6.50
-1 -1 16 24.10 8.80
-1 -1 16 10.90 6.10
-1 -1 16 10.30 5.50
-1 -1 16 22.50 8.00
0 1 -16 198.88 11.90
0 1 -16 174.88 15.70
0 1 -16 197.68 16.80
0 -1 16 201.18 12.80
0 -1 16 184.58 14.30
0 -1 16 184.48 13.30
0 -1 16 156.78 16.10
-1 1 -16 94.99 13.70
-1 1 -16 71.99 9.80
1 -1 16 57.39 9.00
1 -1 16 83.39 11.60
1 -1 16 68.59 9.90
1 -1 16 82.29 9.10
-2 1 -16 -5.10 5.60
-2 1 -16 5.20 8.00
2 -1 16 3.50 8.10
2 -1 16 13.40 7.60
2 -1 16 -5.60 8.00
2 0 -16 -4.10 8.10
2 0 -16 12.10 5.00
2 0 -16 9.80 5.90
2 0 -16 15.40 4.30
-2 0 16 10.50 8.30
-2 0 16 9.10 5.50
-2 0 16 10.80 4.60
1 0 -16 144.99 10.40
1 0 -16 160.08 12.60
1 0 -16 167.58 10.10
1 0 -16 139.59 16.80
-1 0 16 145.99 15.60
-1 0 16 169.68 15.70
-1 0 16 157.88 10.70
-1 0 16 148.29 12.40
0 0 -16 7.50 7.90
0 0 -16 1.60 5.20
0 0 -16 -1.50 4.50
0 0 16 5.60 7.20
0 0 16 1.90 6.40
0 0 16 5.70 6.60
-1 0 -16 21.50 8.60
-1 0 -16 13.60 5.70
-1 0 -16 13.00 5.40
1 0 16 9.30 7.30
1 0 16 10.60 6.60
1 0 16 7.00 6.10
1 0 16 20.80 8.90
-2 0 -16 -5.60 5.50
-2 0 -16 16.10 8.70
2 0 16 5.30 7.20
2 0 16 18.10 5.40
2 0 16 8.00 7.60
2 0 16 16.70 9.00
2 -1 -16 8.90 3.80
2 -1 -16 9.40 6.10
2 -1 -16 11.10 8.70
-2 1 16 6.40 4.40
-2 1 16 -3.90 8.90
-2 1 16 2.00 5.40
-2 1 16 4.90 7.70
1 -1 -16 14.30 8.30
1 -1 -16 25.40 4.40
1 -1 -16 19.20 5.00
1 -1 -16 19.30 6.80
-1 1 16 18.10 9.00
-1 1 16 7.80 8.10
-1 1 16 16.40 5.10
-1 1 16 17.20 9.50
-1 1 16 27.40 6.30
0 -1 -16 3.50 5.70
0 -1 -16 6.00 8.10
0 -1 -16 4.90 4.40
0 1 16 11.10 8.40
0 1 16 3.90 5.20
0 1 16 17.50 7.60
0 1 16 2.30 7.70
0 1 16 -0.60 6.20
-1 -1 -16 11.10 5.60
-1 -1 -16 10.10 4.80
-1 -1 -16 6.30 8.00
1 1 16 5.80 7.90
1 1 16 6.10 7.80
1 1 16 9.50 6.00
1 1 16 -2.50 6.30
1 1 16 4.90 6.00
-2 -1 -16 489.55 19.20
-2 -1 -16 474.55 20.10
-2 -1 -16 501.75 24.60
2 1 16 535.05 24.70
2 1 16 449.86 24.50
2 1 16 510.45 23.20
2 1 16 470.05 19.90
2 1 16 501.05 21.10
-3 -1 -16 35.10 4.60
-3 -1 -16 35.70 6.10
-3 -1 -16 34.70 9.80
-3 -1 -16 33.80 7.50
3 1 16 49.20 10.70
3 1 16 37.30 9.20
3 1 16 55.69 10.40
3 1 16 24.60 8.40
3 1 16 31.30 6.00
1 -2 -16 12.10 4.50
1 -2 -16 -1.80 4.40
1 -2 -16 10.80 8.30
1 -2 -16 3.50 5.70
-1 2 16 10.10 8.30
-1 2 16 17.10 8.50
-1 2 16 15.30 10.30
-1 2 16 11.10 6.10
-1 2 16 7.90 4.60
0 -2 -16 14.40 4.60
0 -2 -16 5.20 4.70
0 -2 -16 22.80 9.00
0 -2 -16 17.00 10.70
0 2 16 21.80 5.90
0 2 16 9.40 7.60
0 2 16 20.70 8.40
0 2 16 7.30 8.30
0 2 16 17.90 6.70
-1 -2 -16 82.99 11.70
-1 -2 -16 74.89 10.10
-1 -2 -16 83.59 9.60
1 2 16 66.59 10.40
1 2 16 73.69 10.80
1 2 16 104.19 14.90
1 2 16 90.89 12.40
1 2 16 86.59 9.90
-2 -2 -16 4.30 7.70
-2 -2 -16 1.70 4.50
-2 -2 -16 -0.80 5.30
2 2 16 -13.90 6.20
2 2 16 1.60 7.90
2 2 16 -3.00 7.40
2 2 16 5.70 6.90
2 2 16 -14.50 7.30
-3 -2 -16 89.99 11.90
-3 -2 -16 90.89 9.40
-3 -2 -16 74.09 11.20
3 2 16 85.19 12.30
3 2 16 118.89 15.30
3 2 16 81.89 10.90
3 2 16 118.69 15.50
3 2 16 75.29 10.00
1 -3 -16 96.99 13.20
1 -3 -16 89.59 8.40
1 -3 -16 99.29 11.50
-1 3 16 116.19 11.40
-1 3 16 97.89 12.70
-1 3 16 79.59 8.70
-1 3 16 109.19 15.50
0 -3 -16 6.60 4.90
0 -3 -16 -2.60 4.20
0 -3 -16 9.10 8.30
0 -3 -16 -4.00 5.40
0 3 16 -10.60 7.20
0 3 16 -7.50 7.80
0 3 16 0.80 6.30
0 3 16 4.90 8.80
0 3 16 -8.60 5.20
-1 -3 -16 1.10 8.40
-1 -3 -16 0.90 5.10
-1 -3 -16 -1.00 6.10
1 3 16 5.80 6.10
1 3 16 1.90 8.00
1 3 16 11.20 7.40
1 3 16 -13.20 7.20
1 3 16 -6.60 7.50
-2 -3 -16 38.10 6.30
-2 -3 -16 40.10 9.20
-2 -3 -16 39.20 6.90
2 3 16 36.90 10.20
2 3 16 34.20 7.80
2 3 16 46.40 9.50
2 3 16 34.50 9.20
2 3 16 35.50 8.10
0 -4 -16 21.10 6.30
0 -4 -16 30.20 9.80
0 4 16 28.20 6.20
0 4 16 19.20 7.20
0 4 16 14.30 9.20
0 4 16 38.70 10.00
-1 -4 -16 -2.30 8.20
-1 -4 -16 6.80 6.40
-1 -4 -16 -0.70 4.40
1 4 16 -5.00 8.00
1 4 16 2.80 3.20
1 4 16 4.30 7.00
1 4 16 10.50 8.40
1 4 16 -1.60 8.60
1 4 16 8.30 8.50
-2 -4 -16 15.10 8.70
-2 -4 -16 13.80 5.60
-2 -4 -16 11.80 5.90
2 4 16 7.30 8.70
2 4 16 3.30 9.10
2 4 16 9.10 7.20
2 4 16 20.60 8.30
2 4 16 9.40 8.30
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 36330
_shelx_res_file
;
TITL AN_Li_b_0m_a.res in P-1
AN_Li_b_0m_a.res
created by SHELXL-2016/6 at 16:47:13 on 06-Nov-2018
REM Old TITL AN_Li_b_0m in P-1
REM SHELXT solution in P-1
REM R1 0.192, Rweak 0.013, Alpha 0.032, Orientation as input
REM Formula found by SHELXT: C20 Cl2 Li N2 O3
CELL 0.71073 7.0563 10.2261 13.4513 87.211 86.978 76.417
ZERR 2.000 0.0023 0.0049 0.0050 0.024 0.013 0.021
LATT 1
SFAC C H CL LI N O
UNIT 40 30 4 2 4 6
ACTA
TEMP 23.000
L.S. 19
BOND $H
LIST 4
FMAP 2
PLAN 20
dfix 0.82 0.01 O3 H3A O3 H3B
WGHT 0.063700 0.564900
FVAR 1.41546
CL1 3 0.424167 0.839415 -0.044501 11.00000 0.09724 0.05565 =
0.04435 0.01292 -0.00444 -0.02999
CL2 3 -0.005342 0.803938 0.007561 11.00000 0.05813 0.09235 =
0.05395 0.00574 -0.01615 0.01516
O1 6 0.913506 0.436254 0.318862 11.00000 0.04540 0.04671 =
0.04904 0.00151 -0.01693 -0.00266
O2 6 0.598818 0.515871 0.358387 11.00000 0.05047 0.06286 =
0.03393 -0.01132 -0.00341 -0.01042
O3 6 1.249039 0.470746 0.451959 11.00000 0.06362 0.05587 =
0.04839 0.01253 -0.02398 -0.03284
H3A 2 1.277302 0.474825 0.510058 11.00000 -1.20000
H3B 2 1.335789 0.493137 0.417791 11.00000 -1.20000
N1 5 1.187675 0.161223 0.348195 11.00000 0.04737 0.03246 =
0.03816 0.00223 -0.00651 -0.01383
N2 5 1.129090 0.209645 0.544627 11.00000 0.03545 0.02848 =
0.03893 -0.00135 -0.00271 -0.00856
C1 1 1.208494 0.136303 0.251810 11.00000 0.06756 0.05542 =
0.03670 0.00191 -0.00442 -0.02604
AFIX 43
H1 2 1.176828 0.208714 0.206344 11.00000 -1.20000
AFIX 0
C2 1 1.275139 0.007750 0.214792 11.00000 0.06626 0.06809 =
0.04134 -0.01418 0.00562 -0.02800
AFIX 43
H2 2 1.285669 -0.004676 0.146514 11.00000 -1.20000
AFIX 0
C3 1 1.324702 -0.099637 0.280531 11.00000 0.04666 0.04761 =
0.06102 -0.02375 0.00819 -0.01547
AFIX 43
H3 2 1.371415 -0.185925 0.257230 11.00000 -1.20000
AFIX 0
C4 1 1.304781 -0.079140 0.383591 11.00000 0.02979 0.03066 =
0.05348 -0.00809 -0.00120 -0.01019
C5 1 1.353332 -0.186139 0.457155 11.00000 0.03835 0.02369 =
0.07472 -0.00357 -0.00550 -0.00462
AFIX 43
H5 2 1.401208 -0.273927 0.437027 11.00000 -1.20000
AFIX 0
C6 1 1.330800 -0.161725 0.554990 11.00000 0.04159 0.02818 =
0.06544 0.01312 -0.01183 -0.00753
AFIX 43
H6 2 1.365118 -0.232790 0.601357 11.00000 -1.20000
AFIX 0
C7 1 1.254879 -0.028188 0.588967 11.00000 0.02863 0.03414 =
0.04375 0.00943 -0.00691 -0.01057
C8 1 1.227546 0.002575 0.690178 11.00000 0.04902 0.05285 =
0.04262 0.01569 -0.00848 -0.01427
AFIX 43
H8 2 1.259113 -0.065244 0.739262 11.00000 -1.20000
AFIX 0
C9 1 1.154342 0.132719 0.715803 11.00000 0.05586 0.06536 =
0.03555 -0.00092 -0.00024 -0.01735
AFIX 43
H9 2 1.136576 0.154414 0.782526 11.00000 -1.20000
AFIX 0
C10 1 1.106075 0.233528 0.640931 11.00000 0.04537 0.04238 =
0.04458 -0.00678 0.00066 -0.00947
AFIX 43
H10 2 1.055349 0.321598 0.659800 11.00000 -1.20000
AFIX 0
C11 1 1.204180 0.080385 0.518545 11.00000 0.02354 0.02589 =
0.03793 0.00231 -0.00379 -0.00938
C12 1 1.232097 0.054427 0.413691 11.00000 0.02608 0.02664 =
0.03928 -0.00091 -0.00347 -0.00972
C13 1 0.737016 0.464798 0.299919 11.00000 0.04505 0.02472 =
0.03259 0.00169 -0.01010 -0.00772
C14 1 0.689469 0.431154 0.195802 11.00000 0.05623 0.04416 =
0.03606 -0.00985 -0.01289 0.00244
AFIX 23
H14A 2 0.802539 0.430821 0.151473 11.00000 -1.20000
H14B 2 0.668305 0.340659 0.198980 11.00000 -1.20000
AFIX 0
C15 1 0.514677 0.524492 0.150574 11.00000 0.04480 0.03749 =
0.02592 -0.00742 -0.00781 -0.00752
C16 1 0.324895 0.512622 0.174138 11.00000 0.05497 0.04711 =
0.03435 0.00412 -0.00278 -0.02033
AFIX 43
H16 2 0.304035 0.445914 0.220043 11.00000 -1.20000
AFIX 0
C17 1 0.166589 0.598095 0.130628 11.00000 0.04187 0.06511 =
0.03902 0.00041 -0.00160 -0.01735
AFIX 43
H17 2 0.040880 0.588283 0.147095 11.00000 -1.20000
AFIX 0
C18 1 0.195727 0.698642 0.062274 11.00000 0.04212 0.04943 =
0.02930 -0.00373 -0.00791 -0.00198
C19 1 0.382780 0.713350 0.039270 11.00000 0.05124 0.03821 =
0.02247 -0.00199 -0.00364 -0.01204
C20 1 0.541557 0.626562 0.082662 11.00000 0.04197 0.04623 =
0.02988 -0.00680 -0.00366 -0.01555
AFIX 43
H20 2 0.667061 0.636774 0.066162 11.00000 -1.20000
AFIX 0
LI1 4 1.084626 0.350482 0.421066 11.00000 0.05284 0.03389 =
0.04725 0.00846 -0.02050 -0.01436
HKLF 4
REM AN_Li_b_0m_a.res in P-1
REM R1 = 0.0441 for 3197 Fo > 4sig(Fo) and 0.0546 for all 3827 data
REM 259 parameters refined using 2 restraints
END
WGHT 0.0513 0.6051
REM Highest difference peak 0.437, deepest hole -0.444, 1-sigma level 0.051
Q1 1 0.0621 0.8350 -0.0398 11.00000 0.05 0.44
Q2 1 -0.0076 0.7177 0.0149 11.00000 0.05 0.26
Q3 1 1.2205 0.0226 0.5566 11.00000 0.05 0.22
Q4 1 0.2620 0.4456 0.3084 11.00000 0.05 0.21
Q5 1 0.7164 0.4590 0.2415 11.00000 0.05 0.21
Q6 1 1.3345 -0.0848 0.3402 11.00000 0.05 0.21
Q7 1 0.8755 0.4583 0.3755 11.00000 0.05 0.20
Q8 1 0.1929 0.6214 0.0749 11.00000 0.05 0.20
Q9 1 0.5205 0.5962 0.1407 11.00000 0.05 0.19
Q10 1 1.2840 -0.0072 0.4009 11.00000 0.05 0.18
Q11 1 0.4830 0.8582 0.0089 11.00000 0.05 0.17
Q12 1 1.3489 -0.1238 0.4175 11.00000 0.05 0.17
Q13 1 0.7862 0.3717 0.1606 11.00000 0.05 0.16
Q14 1 0.6223 0.4949 0.1688 11.00000 0.05 0.15
Q15 1 0.6613 0.4558 0.3386 11.00000 0.05 0.15
Q16 1 0.8551 0.5027 0.1635 11.00000 0.05 0.15
Q17 1 1.0822 0.1731 0.6744 11.00000 0.05 0.15
Q18 1 0.4920 0.5053 0.3468 11.00000 0.05 0.15
Q19 1 1.2547 -0.0121 0.6353 11.00000 0.05 0.15
Q20 1 1.0250 0.0182 0.7677 11.00000 0.05 0.14
;
_shelx_res_checksum 83910
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
Cl Cl1 0.42417(11) 0.83941(6) -0.04450(4) 0.0642(2) Uani d 1
Cl Cl2 -0.00534(10) 0.80394(8) 0.00756(5) 0.0734(2) Uani d 1
O O1 0.9135(2) 0.43625(15) 0.31886(11) 0.0480(4) Uani d 1
O O2 0.5988(2) 0.51587(16) 0.35839(10) 0.0492(4) Uani d 1
O O3 1.2490(3) 0.47075(17) 0.45196(12) 0.0525(4) Uani d 1
H H3A 1.277(4) 0.475(3) 0.5101(9) 0.063 Uiso d 1
H H3B 1.336(3) 0.493(3) 0.4178(18) 0.063 Uiso d 1
N N1 1.1877(2) 0.16122(16) 0.34819(12) 0.0385(4) Uani d 1
N N2 1.1291(2) 0.20964(15) 0.54463(12) 0.0341(3) Uani d 1
C C1 1.2085(4) 0.1363(2) 0.25181(16) 0.0513(5) Uani d 1
H H1 1.176828 0.208714 0.206344 0.062 Uiso calc 1
C C2 1.2751(4) 0.0077(3) 0.21479(18) 0.0564(6) Uani d 1
H H2 1.285669 -0.004676 0.146514 0.068 Uiso calc 1
C C3 1.3247(3) -0.0996(2) 0.28053(18) 0.0507(6) Uani d 1
H H3 1.371415 -0.185925 0.257230 0.061 Uiso calc 1
C C4 1.3048(3) -0.07914(19) 0.38359(16) 0.0373(4) Uani d 1
C C5 1.3533(3) -0.18614(19) 0.45715(19) 0.0458(5) Uani d 1
H H5 1.401208 -0.273927 0.437027 0.055 Uiso calc 1
C C6 1.3308(3) -0.1617(2) 0.55499(18) 0.0453(5) Uani d 1
H H6 1.365118 -0.232790 0.601357 0.054 Uiso calc 1
C C7 1.2549(3) -0.02819(19) 0.58897(15) 0.0351(4) Uani d 1
C C8 1.2275(3) 0.0026(2) 0.69018(16) 0.0481(5) Uani d 1
H H8 1.259113 -0.065244 0.739262 0.058 Uiso calc 1
C C9 1.1543(3) 0.1327(3) 0.71580(16) 0.0518(5) Uani d 1
H H9 1.136576 0.154414 0.782526 0.062 Uiso calc 1
C C10 1.1061(3) 0.2335(2) 0.64093(16) 0.0442(5) Uani d 1
H H10 1.055349 0.321598 0.659800 0.053 Uiso calc 1
C C11 1.2042(2) 0.08038(17) 0.51855(13) 0.0285(4) Uani d 1
C C12 1.2321(2) 0.05443(17) 0.41369(14) 0.0300(4) Uani d 1
C C13 0.7370(3) 0.46480(17) 0.29992(13) 0.0340(4) Uani d 1
C C14 0.6895(3) 0.4312(2) 0.19580(15) 0.0472(5) Uani d 1
H H14A 0.802539 0.430821 0.151473 0.057 Uiso calc 1
H H14B 0.668305 0.340659 0.198980 0.057 Uiso calc 1
C C15 0.5147(3) 0.52449(19) 0.15057(13) 0.0360(4) Uani d 1
C C16 0.3249(3) 0.5126(2) 0.17414(15) 0.0442(5) Uani d 1
H H16 0.304035 0.445914 0.220043 0.053 Uiso calc 1
C C17 0.1666(3) 0.5981(2) 0.13063(16) 0.0479(5) Uani d 1
H H17 0.040880 0.588283 0.147095 0.058 Uiso calc 1
C C18 0.1957(3) 0.6986(2) 0.06227(14) 0.0414(5) Uani d 1
C C19 0.3828(3) 0.71335(19) 0.03927(13) 0.0369(4) Uani d 1
C C20 0.5416(3) 0.6266(2) 0.08266(14) 0.0382(4) Uani d 1
H H20 0.667061 0.636774 0.066162 0.046 Uiso calc 1
Li Li1 1.0846(5) 0.3505(3) 0.4211(3) 0.0436(8) 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
Cl1 0.0972(5) 0.0556(4) 0.0443(3) -0.0300(3) -0.0044(3) 0.0129(3)
Cl2 0.0581(4) 0.0924(5) 0.0540(4) 0.0152(3) -0.0162(3) 0.0057(3)
O1 0.0454(8) 0.0467(8) 0.0490(9) -0.0027(6) -0.0169(7) 0.0015(7)
O2 0.0505(9) 0.0629(10) 0.0339(7) -0.0104(7) -0.0034(6) -0.0113(7)
O3 0.0636(10) 0.0559(9) 0.0484(9) -0.0328(8) -0.0240(8) 0.0125(7)
N1 0.0474(9) 0.0325(8) 0.0382(9) -0.0138(7) -0.0065(7) 0.0022(6)
N2 0.0355(8) 0.0285(8) 0.0389(8) -0.0086(6) -0.0027(6) -0.0013(6)
C1 0.0676(15) 0.0554(13) 0.0367(11) -0.0260(11) -0.0044(10) 0.0019(9)
C2 0.0663(15) 0.0681(16) 0.0413(12) -0.0280(12) 0.0056(10) -0.0142(11)
C3 0.0467(12) 0.0476(12) 0.0610(14) -0.0155(10) 0.0082(10) -0.0238(11)
C4 0.0298(9) 0.0307(9) 0.0535(12) -0.0102(7) -0.0012(8) -0.0081(8)
C5 0.0384(10) 0.0237(9) 0.0747(15) -0.0046(8) -0.0055(10) -0.0036(9)
C6 0.0416(11) 0.0282(9) 0.0654(14) -0.0075(8) -0.0118(10) 0.0131(9)
C7 0.0286(9) 0.0341(9) 0.0438(10) -0.0106(7) -0.0069(7) 0.0094(8)
C8 0.0490(12) 0.0528(13) 0.0426(11) -0.0143(10) -0.0085(9) 0.0157(9)
C9 0.0559(13) 0.0654(15) 0.0355(11) -0.0173(11) -0.0002(9) -0.0009(10)
C10 0.0454(11) 0.0424(11) 0.0446(11) -0.0095(9) 0.0007(9) -0.0068(9)
C11 0.0235(8) 0.0259(8) 0.0379(9) -0.0094(6) -0.0038(7) 0.0023(7)
C12 0.0261(8) 0.0266(8) 0.0393(9) -0.0097(6) -0.0035(7) -0.0009(7)
C13 0.0451(10) 0.0247(8) 0.0326(9) -0.0077(7) -0.0101(8) 0.0017(7)
C14 0.0562(13) 0.0442(11) 0.0361(10) 0.0024(9) -0.0129(9) -0.0098(9)
C15 0.0448(10) 0.0375(10) 0.0259(8) -0.0075(8) -0.0078(7) -0.0074(7)
C16 0.0550(12) 0.0471(11) 0.0344(10) -0.0203(10) -0.0028(9) 0.0041(8)
C17 0.0419(11) 0.0651(14) 0.0390(11) -0.0174(10) -0.0016(9) 0.0004(10)
C18 0.0421(11) 0.0494(11) 0.0293(9) -0.0020(9) -0.0079(8) -0.0037(8)
C19 0.0512(11) 0.0382(10) 0.0225(8) -0.0120(8) -0.0036(7) -0.0020(7)
C20 0.0420(10) 0.0462(11) 0.0299(9) -0.0156(8) -0.0037(8) -0.0068(8)
Li1 0.053(2) 0.0339(17) 0.0472(19) -0.0144(14) -0.0205(15) 0.0085(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
_geom_angle_publ_flag
C13 O1 Li1 140.53(18) y
C1 N1 Li1 129.77(17) y
C12 N1 Li1 112.75(15) y
C10 N2 Li1 128.55(17) y
C11 N2 Li1 113.78(16) y
C1 N1 C12 117.47(18) y
Li1 O3 H3A 119(2) ?
Li1 O3 H3B 129(2) ?
H3A O3 H3B 106(3) ?
C10 N2 C11 117.48(17) ?
N1 C1 C2 123.8(2) ?
N1 C1 H1 118.1 ?
C2 C1 H1 118.1 ?
C3 C2 C1 118.9(2) ?
C3 C2 H2 120.6 ?
C1 C2 H2 120.6 ?
C2 C3 C4 119.7(2) ?
C2 C3 H3 120.1 ?
C4 C3 H3 120.1 ?
C3 C4 C12 117.09(19) ?
C3 C4 C5 123.16(19) ?
C12 C4 C5 119.75(18) ?
C6 C5 C4 121.04(18) ?
C6 C5 H5 119.5 ?
C4 C5 H5 119.5 ?
C5 C6 C7 121.15(18) ?
C5 C6 H6 119.4 ?
C7 C6 H6 119.4 ?
C8 C7 C11 117.05(18) ?
C8 C7 C6 123.39(18) ?
C11 C7 C6 119.55(18) ?
C9 C8 C7 119.44(19) ?
C9 C8 H8 120.3 ?
C7 C8 H8 120.3 ?
C8 C9 C10 119.6(2) ?
C8 C9 H9 120.2 ?
C10 C9 H9 120.2 ?
N2 C10 C9 123.3(2) ?
N2 C10 H10 118.4 ?
C9 C10 H10 118.4 ?
N2 C11 C7 123.19(17) ?
N2 C11 C12 117.59(15) ?
C7 C11 C12 119.23(16) ?
N1 C12 C4 122.99(18) ?
N1 C12 C11 117.75(16) ?
C4 C12 C11 119.26(16) ?
O1 C13 O2 125.84(18) ?
O1 C13 C14 115.85(18) ?
O2 C13 C14 118.30(18) ?
C15 C14 C13 115.93(16) ?
C15 C14 H14A 108.3 ?
C13 C14 H14A 108.3 ?
C15 C14 H14B 108.3 ?
C13 C14 H14B 108.3 ?
H14A C14 H14B 107.4 ?
C16 C15 C20 118.15(18) ?
C16 C15 C14 122.23(19) ?
C20 C15 C14 119.62(19) ?
C17 C16 C15 121.32(19) ?
C17 C16 H16 119.3 ?
C15 C16 H16 119.3 ?
C16 C17 C18 119.9(2) ?
C16 C17 H17 120.0 ?
C18 C17 H17 120.0 ?
C19 C18 C17 119.57(19) ?
C19 C18 Cl2 121.32(17) ?
C17 C18 Cl2 119.12(17) ?
C18 C19 C20 120.31(18) ?
C18 C19 Cl1 120.77(16) ?
C20 C19 Cl1 118.92(16) ?
C19 C20 C15 120.74(18) ?
C19 C20 H20 119.6 ?
C15 C20 H20 119.6 ?
O1 Li1 O3 108.37(17) ?
O1 Li1 N2 146.7(2) ?
O3 Li1 N2 101.65(16) ?
O1 Li1 N1 95.98(16) ?
O3 Li1 N1 124.7(2) ?
N2 Li1 N1 78.02(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O1 1.918(4) y
Li1 O3 1.950(4) y
Li1 N1 2.164(4) y
Li1 N2 2.132(4) y
N1 C1 1.327(3) y
N1 C12 1.357(2) y
N2 C10 1.324(3) y
N2 C11 1.359(2) y
Cl1 C19 1.737(2) ?
Cl2 C18 1.741(2) ?
O1 C13 1.248(2) ?
O2 C13 1.250(2) ?
O3 H3A 0.822(10) ?
O3 H3B 0.815(10) ?
C1 C2 1.395(3) ?
C1 H1 0.9300 ?
C2 C3 1.367(4) ?
C2 H2 0.9300 ?
C3 C4 1.407(3) ?
C3 H3 0.9300 ?
C4 C12 1.413(3) ?
C4 C5 1.431(3) ?
C5 C6 1.346(3) ?
C5 H5 0.9300 ?
C6 C7 1.432(3) ?
C6 H6 0.9300 ?
C7 C8 1.405(3) ?
C7 C11 1.416(2) ?
C8 C9 1.364(3) ?
C8 H8 0.9300 ?
C9 C10 1.401(3) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C11 C12 1.443(3) ?
C13 C14 1.531(3) ?
C14 C15 1.507(3) ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 C16 1.392(3) ?
C15 C20 1.394(3) ?
C16 C17 1.384(3) ?
C16 H16 0.9300 ?
C17 C18 1.390(3) ?
C17 H17 0.9300 ?
C18 C19 1.381(3) ?
C19 C20 1.391(3) ?
C20 H20 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3A O2 2_766 0.822(15) 2.031(18) 2.841(3) 168(3) yes
O3 H3B O2 1_655 0.82(2) 2.04(2) 2.835(3) 165(3) yes