#------------------------------------------------------------------------------
#$Date: 2021-05-15 08:07:59 +0300 (Sat, 15 May 2021) $
#$Revision: 265249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562564.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_1562564
loop_
_publ_author_name
'Sivapriya, S.'
'Priyanka, S.'
'Gopalakrishnan, M.'
'Manikandan, H.'
'Selvanayagam, S.'
_publ_section_title
;
Ethyl
2-cyano-2-{(Z)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate
;
_journal_issue 5
_journal_name_full IUCrData
_journal_page_first x210500
_journal_paper_doi 10.1107/S2414314621005009
_journal_volume 6
_journal_year 2021
_chemical_formula_iupac 'C22 H23 N3 O2'
_chemical_formula_moiety 'C22 H23 N3 O2'
_chemical_formula_sum 'C22 H23 N3 O2'
_chemical_formula_weight 361.43
_chemical_name_systematic
'Ethyl 2-cyano-2-{(Z)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate'
_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 direct
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 91.2400(10)
_cell_angle_beta 95.0720(10)
_cell_angle_gamma 92.1020(10)
_cell_formula_units_Z 2
_cell_length_a 8.4465(3)
_cell_length_b 10.2960(4)
_cell_length_c 12.1699(4)
_cell_measurement_reflns_used 18428
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 28.2
_cell_measurement_theta_min 2.8
_cell_volume 1053.17(7)
_computing_cell_refinement 'SAINT (Bruker, 2008)'
_computing_data_collection 'SMART (Bruker, 2008)'
_computing_data_reduction 'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2018/3 (Sheldrick, 2015) and PLATON (Spek, 2020)
;
_computing_structure_refinement 'SHELXL2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0333
_diffrn_reflns_av_unetI/netI 0.0273
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 28133
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.028
_diffrn_reflns_theta_min 2.629
_exptl_absorpt_coefficient_mu 0.074
_exptl_absorpt_correction_type none
_exptl_crystal_colour Colourless
_exptl_crystal_density_diffrn 1.140
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description Block
_exptl_crystal_F_000 384
_exptl_crystal_size_max 0.24
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.19
_refine_diff_density_max 0.375
_refine_diff_density_min -0.309
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.973
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 244
_refine_ls_number_reflns 6098
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.973
_refine_ls_R_factor_all 0.0919
_refine_ls_R_factor_gt 0.0636
_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^)+(0.1037P)^2^+0.3202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1805
_refine_ls_wR_factor_ref 0.2105
_reflns_number_gt 4212
_reflns_number_total 6098
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file bt4111sup1.cif
_cod_data_source_block I
_cod_database_code 1562564
_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
;
-2 0 0 178.48 5.70
-2 0 0 163.88 5.90
-2 0 0 174.98 5.30
-2 0 0 154.38 7.00
2 0 0 172.78 5.10
2 0 0 158.68 7.20
2 0 0 162.68 6.40
2 0 0 167.08 5.60
-3 0 0 50.59 2.90
-3 0 0 51.49 3.50
-3 0 0 54.39 3.50
-3 0 0 50.49 4.70
3 0 0 52.79 2.70
3 0 0 48.60 5.00
3 0 0 54.09 3.30
3 0 0 48.10 4.00
-4 0 0 1681.23 40.40
-4 0 0 1629.04 44.40
-4 0 0 1753.82 46.50
-4 0 0 1723.53 42.70
-4 0 0 1709.03 42.40
4 0 0 1668.43 39.50
4 0 0 1679.33 43.70
4 0 0 1736.63 46.80
4 0 0 1727.83 40.70
-5 0 0 687.13 23.40
-5 0 0 644.74 18.50
-5 0 0 649.83 24.20
-5 0 0 683.33 21.20
-5 0 0 646.54 20.90
5 0 0 663.33 17.40
5 0 0 640.14 24.70
5 0 0 661.03 22.10
5 0 0 698.03 18.40
-6 0 0 249.18 11.70
-6 0 0 202.28 12.30
-6 0 0 236.98 9.20
-6 0 0 239.28 14.10
-6 0 0 234.98 11.50
6 0 0 235.88 14.60
6 0 0 248.38 12.50
-7 0 0 35.20 5.70
-7 0 0 23.80 2.80
-7 0 0 42.90 4.90
7 0 0 29.40 5.20
7 0 0 19.50 6.20
-8 0 0 41.70 4.10
-8 0 0 46.60 5.80
-8 0 0 39.80 6.60
8 0 0 40.50 6.80
8 0 0 44.90 8.10
-9 0 0 16.30 4.00
-9 0 0 31.50 3.10
9 0 0 22.40 6.30
-10 0 0 -0.40 3.80
10 0 0 3.70 2.80
-11 0 0 6.80 4.40
11 0 0 0.20 4.40
11 -1 0 13.00 6.20
-11 1 0 6.80 3.40
10 -1 0 3.70 3.10
10 -1 0 4.50 4.00
-10 1 0 -2.60 2.00
-10 1 0 -3.80 2.10
9 -1 0 2.20 2.40
9 -1 0 -1.10 3.00
-9 1 0 6.60 2.40
-9 1 0 3.10 2.20
8 -1 0 16.60 4.40
8 -1 0 6.70 3.30
-8 1 0 15.90 4.30
-8 1 0 14.20 3.10
-8 1 0 12.40 3.60
7 -1 0 200.08 11.60
7 -1 0 178.08 13.80
-7 1 0 189.88 9.30
-7 1 0 181.08 10.50
-7 1 0 190.28 10.40
6 -1 0 44.60 5.00
6 -1 0 33.30 6.30
-6 1 0 41.90 4.40
-6 1 0 47.60 4.20
-6 1 0 44.70 4.40
-6 1 0 35.00 5.60
-6 1 0 44.70 6.10
5 -1 0 2080.19 57.29
5 -1 0 2037.60 47.50
5 -1 0 2049.59 52.39
-5 1 0 2078.79 54.89
-5 1 0 2022.50 56.09
-5 1 0 2139.89 50.89
-5 1 0 1992.70 51.19
-5 1 0 2011.30 50.59
4 -1 0 1056.19 32.30
4 -1 0 1028.00 28.70
4 -1 0 1039.10 25.90
4 -1 0 1099.29 25.60
-4 1 0 1095.29 27.20
-4 1 0 1063.29 27.90
-4 1 0 1055.09 28.00
-4 1 0 1006.70 31.40
-4 1 0 1056.09 30.70
2 -1 0 3279.57 73.49
2 -1 0 3177.68 74.09
2 -1 0 3350.26 73.29
-2 1 0 3393.46 74.39
-2 1 0 3260.77 76.69
-2 1 0 3342.37 73.99
-1 -1 0 738.13 19.40
-1 -1 0 779.62 18.40
-1 -1 0 725.23 18.80
1 1 0 796.42 19.10
1 1 0 754.22 18.80
1 1 0 750.02 19.20
1 1 0 759.62 18.20
-2 -1 0 692.83 19.20
-2 -1 0 721.93 17.30
-2 -1 0 668.73 20.10
-2 -1 0 703.33 18.90
2 1 0 704.13 18.60
2 1 0 708.23 16.00
2 1 0 689.93 18.50
2 1 0 740.93 19.60
2 1 0 714.93 17.10
-3 -1 0 835.12 23.90
-3 -1 0 864.91 20.10
-3 -1 0 897.41 23.90
-3 -1 0 866.01 20.90
3 1 0 880.11 22.90
3 1 0 845.42 22.40
3 1 0 876.91 24.60
3 1 0 877.81 20.40
-4 -1 0 6.90 2.40
-4 -1 0 6.10 1.90
-4 -1 0 7.20 2.10
-4 -1 0 6.60 1.10
-4 -1 0 5.60 1.00
4 1 0 4.30 1.30
4 1 0 7.00 2.30
4 1 0 6.30 1.70
-5 -1 0 5.80 1.20
-5 -1 0 3.40 2.20
-5 -1 0 2.90 1.70
-5 -1 0 3.90 1.60
5 1 0 5.80 1.50
5 1 0 5.10 1.60
5 1 0 4.80 2.10
-6 -1 0 386.86 16.10
-6 -1 0 364.66 18.40
-6 -1 0 390.36 11.00
-6 -1 0 376.46 18.70
6 1 0 401.56 17.10
6 1 0 395.96 12.90
6 1 0 384.66 11.80
-7 -1 0 46.10 6.00
-7 -1 0 45.70 2.70
-7 -1 0 48.70 5.90
7 1 0 46.50 7.90
-8 -1 0 -4.90 2.20
-8 -1 0 0.20 2.00
8 1 0 -2.30 1.80
-9 -1 0 9.30 3.70
9 1 0 4.80 3.10
-10 -1 0 -0.80 2.60
10 1 0 1.80 3.10
-11 -1 0 -3.90 2.80
11 1 0 -10.10 3.50
11 -2 0 0.60 3.00
11 -2 0 -1.20 3.90
-11 2 0 2.90 3.30
10 -2 0 129.39 14.40
10 -2 0 136.49 11.00
-10 2 0 146.79 11.80
-10 2 0 141.89 10.40
9 -2 0 16.50 4.30
9 -2 0 9.90 4.60
-9 2 0 18.50 3.90
-9 2 0 15.00 4.50
8 -2 0 9.70 3.10
8 -2 0 9.00 4.50
-8 2 0 11.90 2.90
-8 2 0 8.30 3.10
-8 2 0 13.30 3.80
7 -2 0 390.56 21.20
7 -2 0 399.26 16.90
-7 2 0 386.76 15.60
-7 2 0 362.56 15.50
-7 2 0 391.26 15.90
6 -2 0 7.00 3.30
-6 2 0 16.40 4.00
-6 2 0 10.20 3.60
-6 2 0 9.80 2.60
-6 2 0 17.00 3.10
-6 2 0 12.20 2.80
5 -2 0 652.63 20.20
5 -2 0 627.04 24.30
5 -2 0 635.84 16.10
-5 2 0 601.14 19.40
-5 2 0 630.64 18.70
-5 2 0 609.74 23.90
-5 2 0 640.74 20.40
-5 2 0 615.94 23.00
-5 2 0 631.64 15.30
4 -2 0 384.86 15.30
4 -2 0 401.86 11.70
4 -2 0 384.56 13.20
4 -2 0 409.76 16.90
4 -2 0 399.66 11.40
4 -2 0 394.66 11.80
-4 2 0 407.06 12.50
-4 2 0 406.56 11.20
-4 2 0 391.76 13.10
-4 2 0 413.96 16.20
-4 2 0 420.66 17.00
3 -2 0 3498.05 87.19
3 -2 0 3763.72 84.49
3 -2 0 3878.91 89.59
3 -2 0 3739.63 84.49
3 -2 0 3935.51 83.79
3 -2 0 3618.34 83.79
-3 2 0 3791.42 88.39
-3 2 0 3667.33 84.79
-3 2 0 3733.43 84.39
-3 2 0 3679.13 83.79
-3 2 0 3713.73 89.29
0 -2 0 1779.22 42.10
0 -2 0 1760.12 41.80
0 -2 0 1778.42 42.60
0 2 0 1681.33 42.50
0 2 0 1825.42 41.90
0 2 0 1812.82 42.00
-1 -2 0 3244.68 73.39
-1 -2 0 3163.98 74.99
-1 -2 0 3165.48 73.69
1 2 0 3212.28 74.69
1 2 0 3336.87 73.29
1 2 0 3288.57 73.19
1 2 0 3092.09 73.49
-2 -2 0 335.87 10.70
-2 -2 0 361.56 11.80
-2 -2 0 325.27 12.40
2 2 0 342.57 11.70
2 2 0 343.77 11.50
2 2 0 331.27 11.90
2 2 0 340.37 10.50
-3 -2 0 269.97 11.90
-3 -2 0 255.87 11.20
-3 -2 0 255.97 8.90
3 2 0 276.77 10.40
3 2 0 256.87 9.90
3 2 0 254.47 6.50
3 2 0 246.48 8.40
3 2 0 263.17 10.90
-4 -2 0 422.66 17.60
-4 -2 0 443.26 16.80
-4 -2 0 410.16 12.90
-4 -2 0 436.26 15.80
4 2 0 432.16 14.50
4 2 0 430.96 16.50
4 2 0 446.16 12.30
4 2 0 436.56 14.70
-5 -2 0 193.78 7.40
-5 -2 0 191.28 11.90
-5 -2 0 180.88 10.10
-5 -2 0 180.68 10.60
5 2 0 209.68 9.00
5 2 0 199.48 11.10
5 2 0 189.78 6.40
5 2 0 192.38 8.80
-6 -2 0 11.60 3.10
-6 -2 0 6.80 1.20
-6 -2 0 9.50 2.60
-6 -2 0 6.60 2.90
6 2 0 8.30 2.20
6 2 0 5.90 1.70
6 2 0 9.60 3.40
-7 -2 0 3.40 2.30
-7 -2 0 4.30 2.20
7 2 0 3.80 2.50
7 2 0 1.40 1.40
8 2 0 -3.00 1.90
-9 -2 0 -1.10 2.20
9 2 0 -2.80 2.00
-10 -2 0 10.50 5.10
10 2 0 10.60 4.40
-11 -2 0 3.30 4.10
11 2 0 1.80 4.00
11 -3 0 3.10 5.30
11 -3 0 2.80 4.30
-11 3 0 -4.50 3.20
10 -3 0 -6.00 2.60
-10 3 0 1.10 3.00
9 -3 0 32.30 6.80
9 -3 0 61.49 7.00
-9 3 0 46.60 5.80
-9 3 0 38.10 6.40
8 -3 0 92.69 8.00
8 -3 0 83.19 14.00
-8 3 0 104.99 7.90
-8 3 0 83.89 7.60
-8 3 0 97.09 7.80
7 -3 0 502.55 19.40
7 -3 0 522.85 25.40
-7 3 0 519.15 19.20
-7 3 0 522.55 20.10
-7 3 0 538.65 19.00
6 -3 0 2674.83 73.79
6 -3 0 2590.24 65.49
6 -3 0 2669.83 61.69
-6 3 0 2599.54 71.89
-6 3 0 2720.53 60.19
-6 3 0 2612.34 73.69
-6 3 0 2756.62 67.89
-6 3 0 2587.34 65.59
-6 3 0 2641.24 64.59
5 -3 0 1261.27 39.00
5 -3 0 1333.17 34.10
5 -3 0 1369.56 35.40
5 -3 0 1343.07 41.80
-5 3 0 1358.76 32.90
-5 3 0 1330.97 41.90
-5 3 0 1352.46 34.80
-5 3 0 1375.76 41.00
-5 3 0 1328.97 35.80
4 -3 0 1607.44 39.30
4 -3 0 1727.23 45.20
4 -3 0 1675.43 40.30
4 -3 0 1667.23 41.30
4 -3 0 1624.94 39.50
-4 3 0 1656.63 41.60
-4 3 0 1605.24 40.80
-4 3 0 1663.03 46.10
-4 3 0 1615.94 47.00
-4 3 0 1649.04 40.20
3 -3 0 44.70 3.30
3 -3 0 49.50 3.40
3 -3 0 41.10 3.60
3 -3 0 41.90 2.70
3 -3 0 43.60 5.00
3 -3 0 43.10 4.50
-3 3 0 42.40 3.50
-3 3 0 39.90 4.40
-3 3 0 45.70 3.50
-3 3 0 38.00 4.50
-3 3 0 40.50 3.50
2 -3 0 3599.14 81.09
2 -3 0 3407.86 79.29
2 -3 0 3307.37 75.19
2 -3 0 3361.76 81.99
2 -3 0 3395.66 77.89
-2 3 0 3406.76 78.49
-2 3 0 3316.07 78.89
-2 3 0 3378.56 78.69
-2 3 0 3444.26 81.99
1 -3 0 1840.42 46.90
1 -3 0 1870.41 45.90
1 -3 0 1852.61 44.90
1 -3 0 1925.91 45.60
-1 3 0 1884.11 47.50
-1 3 0 1880.61 45.60
-1 3 0 1825.72 46.10
-1 3 0 1846.62 45.10
0 -3 0 7.70 1.70
0 -3 0 10.00 2.20
0 -3 0 6.20 1.80
0 -3 0 9.50 2.00
0 3 0 8.40 1.90
0 3 0 12.90 1.30
0 3 0 10.50 2.50
-1 -3 0 219.08 9.10
-1 -3 0 227.58 9.20
-1 -3 0 232.58 10.40
1 3 0 224.48 8.90
1 3 0 225.48 8.30
1 3 0 219.88 9.90
-2 -3 0 25.60 3.00
-2 -3 0 19.00 3.40
-2 -3 0 22.50 2.70
2 3 0 31.60 5.20
2 3 0 28.50 3.10
2 3 0 26.40 2.80
2 3 0 23.90 2.90
-3 -3 0 97.79 7.40
-3 -3 0 109.49 6.00
-3 -3 0 107.29 6.70
3 3 0 98.39 6.70
3 3 0 110.89 6.60
3 3 0 105.09 5.60
3 3 0 98.79 6.70
-4 -3 0 143.99 8.70
-4 -3 0 150.08 9.80
-4 -3 0 138.99 9.60
-4 -3 0 145.39 7.20
4 3 0 151.48 9.10
4 3 0 147.99 8.00
4 3 0 149.88 6.70
4 3 0 154.08 8.50
-5 -3 0 216.18 13.10
-5 -3 0 221.48 9.40
-5 -3 0 227.58 13.30
-5 -3 0 218.18 11.80
5 3 0 225.68 8.50
5 3 0 240.68 10.80
5 3 0 224.18 10.70
5 3 0 216.58 12.20
-6 -3 0 25.50 5.20
-6 -3 0 37.40 3.50
-6 -3 0 38.80 7.10
6 3 0 36.30 4.00
6 3 0 38.30 6.20
6 3 0 39.00 4.50
6 3 0 36.40 2.90
-7 -3 0 5.00 2.10
-7 -3 0 4.10 1.30
-7 -3 0 3.10 2.30
7 3 0 1.20 1.50
7 3 0 4.30 3.00
7 3 0 6.00 2.10
-8 -3 0 2.90 2.90
8 3 0 0.40 2.50
8 3 0 2.70 1.80
8 3 0 -0.50 1.40
9 3 0 2.90 2.60
-10 -3 0 9.80 6.20
10 3 0 6.90 5.10
-11 -3 0 -2.80 4.90
11 3 0 -2.20 4.30
11 -4 0 9.90 3.90
11 -4 0 -1.80 3.70
-11 4 0 -0.20 3.50
10 -4 0 3.60 4.00
10 -4 0 1.20 3.10
9 -4 0 295.77 20.90
9 -4 0 269.97 16.80
-9 4 0 277.77 15.10
8 -4 0 9.20 2.80
8 -4 0 4.00 2.90
-8 4 0 4.30 2.20
-8 4 0 4.70 2.90
7 -4 0 9.00 3.00
7 -4 0 6.70 3.70
7 -4 0 6.10 2.00
-7 4 0 12.10 3.20
-7 4 0 7.80 1.50
-7 4 0 6.20 2.90
6 -4 0 40.10 4.50
6 -4 0 41.90 4.10
6 -4 0 46.30 6.20
6 -4 0 56.19 9.30
-6 4 0 55.49 5.00
-6 4 0 53.89 3.80
5 -4 0 162.38 6.70
5 -4 0 160.88 6.60
5 -4 0 171.88 10.90
5 -4 0 168.48 7.60
5 -4 0 156.78 11.70
-5 4 0 171.68 9.10
-5 4 0 134.79 12.80
-5 4 0 166.28 8.30
-5 4 0 178.68 7.90
-5 4 0 163.98 11.90
4 -4 0 406.76 15.10
4 -4 0 419.26 13.20
4 -4 0 405.26 18.30
4 -4 0 415.96 13.20
4 -4 0 415.16 12.30
4 -4 0 416.66 17.20
-4 4 0 430.16 19.20
-4 4 0 409.86 14.40
-4 4 0 388.76 17.80
-4 4 0 414.06 14.20
-4 4 0 423.76 15.20
3 -4 0 676.63 23.00
3 -4 0 678.23 19.90
3 -4 0 685.63 21.70
3 -4 0 820.62 25.80
3 -4 0 676.03 17.00
3 -4 0 698.63 19.70
-3 4 0 687.83 24.30
-3 4 0 674.73 20.90
-3 4 0 687.53 21.50
-3 4 0 690.63 20.70
2 -4 0 42.10 3.80
2 -4 0 42.20 4.90
2 -4 0 52.99 4.10
2 -4 0 45.80 4.30
2 -4 0 46.20 4.80
-2 4 0 47.80 5.10
-2 4 0 42.20 4.00
-2 4 0 51.39 4.30
-2 4 0 44.30 4.40
1 -4 0 656.73 21.60
1 -4 0 637.04 20.00
1 -4 0 627.04 20.20
1 -4 0 645.94 19.50
-1 4 0 646.54 20.90
-1 4 0 618.44 19.80
-1 4 0 650.83 22.90
-1 4 0 631.34 19.50
0 -4 0 420.06 15.80
0 -4 0 405.26 16.10
0 -4 0 407.96 15.10
0 -4 0 404.76 14.50
0 4 0 427.96 12.00
0 4 0 423.56 15.90
0 4 0 410.46 14.60
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-6 2 2 600.44 16.50
-6 2 2 537.85 23.90
-6 2 2 565.44 20.70
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-5 2 2 10.10 1.70
-5 2 2 8.80 2.60
-5 2 2 6.70 2.40
-5 2 2 10.60 2.00
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-4 2 2 1272.27 40.00
-4 2 2 1448.66 37.00
-4 2 2 1448.46 33.70
-4 2 2 1396.16 40.80
-4 2 2 1435.06 33.80
-4 2 2 1451.05 38.70
-4 2 2 1474.35 36.60
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3 -2 -2 115.59 7.00
3 -2 -2 109.49 7.10
3 -2 -2 104.59 5.80
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2 -2 -2 4428.86 100.79
2 -2 -2 4408.06 101.89
2 -2 -2 4157.48 99.09
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-2 2 2 4269.77 98.69
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-2 2 2 4508.05 100.89
-2 2 2 4480.85 96.89
-2 2 2 4469.35 101.69
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0 -2 -2 57.29 3.70
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-1 -2 -2 1728.83 42.10
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1 2 2 1648.83 41.90
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1 2 2 1711.73 42.10
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2 2 2 7242.28 163.38
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-3 -2 -2 844.02 25.70
-3 -2 -2 821.12 26.70
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-4 -2 -2 41.10 5.30
-4 -2 -2 40.50 4.60
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-5 -2 -2 6.10 2.60
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-6 -2 -2 30.30 5.40
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-5 3 2 104.49 5.30
-5 3 2 110.59 9.00
-5 3 2 97.89 8.80
-5 3 2 97.19 6.30
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-4 3 2 29.70 3.10
-4 3 2 30.10 5.10
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3 -3 -2 211.38 8.30
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2 -3 -2 1680.53 43.00
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-2 3 2 1699.03 40.40
-2 3 2 1692.73 39.80
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1 -3 -2 2898.31 67.99
1 -3 -2 2948.10 70.59
1 -3 -2 3016.20 71.49
1 -3 -2 2870.01 72.59
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3 6 -5 2.30 2.00
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1 -6 5 192.28 12.10
1 -6 5 210.28 12.10
1 -6 5 217.68 9.30
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2 -6 5 428.96 15.20
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2 -6 5 440.96 19.10
2 -6 5 419.26 18.30
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3 -6 5 16.90 4.00
3 -6 5 22.00 3.80
3 -6 5 20.10 4.30
3 -6 5 22.50 5.60
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4 -6 5 188.98 12.10
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6 5 -5 37.50 5.60
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5 5 -5 20.40 5.20
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3 5 -5 51.69 5.40
3 5 -5 44.30 4.20
3 5 -5 49.60 5.30
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-3 -5 5 45.00 5.20
-3 -5 5 52.09 5.50
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2 5 -5 170.68 8.70
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1 5 -5 277.37 14.30
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2 -5 5 149.49 7.40
2 -5 5 136.29 7.10
2 -5 5 150.28 10.30
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3 -5 5 14.90 4.40
3 -5 5 16.10 3.40
3 -5 5 19.80 4.10
3 -5 5 19.80 4.60
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4 -5 5 60.89 6.00
4 -5 5 66.19 6.80
4 -5 5 69.59 6.00
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5 -5 5 0.10 1.60
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6 -5 5 2.10 3.00
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7 -5 5 1.20 3.30
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8 -5 5 7.40 4.30
8 -5 5 0.90 2.60
8 -5 5 0.60 2.30
8 -5 5 3.30 3.10
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9 -5 5 6.30 5.10
9 -5 5 7.00 3.80
9 -5 5 11.40 3.70
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10 -5 5 25.60 8.00
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6 4 -5 62.99 7.50
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5 4 -5 5.40 2.90
5 4 -5 6.10 2.50
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3 4 -5 12.30 2.20
3 4 -5 14.60 3.10
3 4 -5 11.80 3.20
3 4 -5 9.30 2.90
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-3 -4 5 15.50 4.00
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2 4 -5 151.68 8.80
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1 4 -5 1745.73 44.50
1 4 -5 1630.44 41.90
1 4 -5 1604.64 45.60
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-1 -4 5 1655.93 43.20
-1 -4 5 1564.74 45.50
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0 4 -5 979.50 27.60
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0 -4 5 983.40 27.60
0 -4 5 936.91 28.50
0 -4 5 970.30 28.70
0 -4 5 1048.00 36.20
-1 4 -5 381.26 14.30
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1 -4 5 361.66 14.60
1 -4 5 381.76 14.70
1 -4 5 361.26 15.50
1 -4 5 372.46 13.50
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2 -4 5 344.87 14.00
2 -4 5 357.36 14.60
2 -4 5 378.56 16.70
2 -4 5 356.86 15.40
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3 -4 5 225.98 10.80
3 -4 5 236.68 12.60
3 -4 5 240.78 11.70
3 -4 5 253.97 13.50
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4 -4 5 26.70 4.20
4 -4 5 20.70 4.70
4 -4 5 23.50 4.50
4 -4 5 22.90 4.70
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5 -4 5 645.04 23.40
5 -4 5 678.43 26.80
5 -4 5 670.63 25.30
5 -4 5 675.33 21.80
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6 -4 5 145.39 8.30
6 -4 5 155.08 12.20
6 -4 5 148.49 9.80
6 -4 5 151.48 10.90
7 -4 5 42.40 5.30
7 -4 5 39.80 7.80
7 -4 5 27.90 4.10
7 -4 5 41.20 8.10
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8 -4 5 -2.00 2.70
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8 -4 5 8.60 3.70
8 -4 5 -0.40 1.70
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9 -4 5 5.00 3.10
9 -4 5 8.20 3.60
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10 -4 5 -1.30 3.50
10 -4 5 -3.40 2.70
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10 3 -5 -0.30 3.60
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7 3 -5 506.95 23.10
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6 3 -5 1683.93 50.49
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-6 -3 5 1664.03 48.30
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-5 -3 5 74.79 7.10
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4 3 -5 11.60 3.20
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-4 -3 5 8.90 2.40
-4 -3 5 12.10 3.40
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3 3 -5 0.90 1.10
3 3 -5 1.40 1.50
3 3 -5 4.10 1.20
3 3 -5 1.30 1.30
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-3 -3 5 0.50 1.30
-3 -3 5 0.40 0.90
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-3 -3 5 -0.40 1.10
2 3 -5 992.00 26.00
2 3 -5 1009.00 30.30
2 3 -5 1048.20 29.00
2 3 -5 1014.90 29.50
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1 3 -5 1129.59 32.20
1 3 -5 1138.99 31.90
1 3 -5 1095.39 29.10
1 3 -5 1103.29 32.00
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-1 -3 5 1059.59 30.00
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0 3 -5 3961.60 90.19
0 3 -5 3751.52 92.89
0 -3 5 3904.91 92.59
0 -3 5 3825.02 90.99
0 -3 5 3935.01 90.69
0 -3 5 3831.72 90.79
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1 -3 5 82.99 5.90
1 -3 5 88.89 5.80
1 -3 5 102.39 6.30
1 -3 5 98.39 6.90
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2 -3 5 1749.12 46.20
2 -3 5 1599.14 43.80
2 -3 5 1770.42 46.50
2 -3 5 1652.03 43.10
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3 -3 5 4.00 2.00
3 -3 5 2.20 1.50
3 -3 5 4.30 1.90
3 -3 5 1.30 1.20
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4 -3 5 308.07 14.70
4 -3 5 280.07 11.50
4 -3 5 300.07 13.20
4 -3 5 287.47 14.50
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5 -3 5 294.27 14.90
5 -3 5 288.57 15.50
5 -3 5 280.67 13.20
5 -3 5 295.47 11.60
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6 -3 5 180.18 11.70
6 -3 5 144.99 7.60
6 -3 5 165.88 12.30
6 -3 5 165.98 9.90
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7 -3 5 1.00 2.00
7 -3 5 -0.80 2.00
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7 -3 5 1.10 1.90
7 -3 5 4.00 2.10
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8 -3 5 88.49 10.40
8 -3 5 64.69 7.20
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9 -3 5 -0.90 2.00
9 -3 5 -3.30 2.80
9 -3 5 1.50 2.80
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10 -3 5 -4.60 4.30
10 -3 5 4.80 3.50
10 -3 5 6.80 3.40
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8 2 -5 72.49 6.50
8 2 -5 71.09 9.10
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7 2 -5 185.08 10.60
7 2 -5 193.88 13.60
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6 2 -5 4.00 4.10
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5 2 -5 599.14 21.40
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-5 -2 5 641.64 19.80
-5 -2 5 611.24 21.80
-5 -2 5 633.74 20.70
-5 -2 5 624.44 23.20
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-4 -2 5 172.08 11.10
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-3 -2 5 669.83 22.50
-3 -2 5 676.83 19.80
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2 2 -5 103.59 4.70
2 2 -5 109.49 7.30
2 2 -5 96.79 5.50
2 2 -5 112.99 7.10
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-2 -2 5 104.19 6.60
-2 -2 5 96.19 6.60
-2 -2 5 106.59 5.50
1 2 -5 2919.31 67.29
1 2 -5 2751.22 69.09
1 2 -5 2865.91 70.29
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-1 -2 5 3024.90 70.49
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0 2 -5 1762.22 44.00
0 2 -5 1702.13 42.00
0 2 -5 1687.43 43.70
0 -2 5 1633.54 43.40
0 -2 5 1574.64 41.30
0 -2 5 1672.33 43.20
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1 -2 5 13.30 2.50
1 -2 5 17.60 3.40
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2 -2 5 161.48 9.10
2 -2 5 173.38 8.30
2 -2 5 162.18 8.50
2 -2 5 167.68 7.70
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3 -2 5 756.12 25.40
3 -2 5 757.42 21.90
3 -2 5 754.72 23.40
3 -2 5 832.42 24.90
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-4 2 -5 32.50 4.10
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4 -2 5 40.10 3.60
4 -2 5 32.40 5.60
4 -2 5 48.60 5.50
4 -2 5 36.60 4.30
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-5 2 -5 48.90 5.70
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5 -2 5 46.90 4.00
5 -2 5 48.70 5.90
5 -2 5 55.99 6.40
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6 -2 5 83.39 5.20
6 -2 5 77.49 6.60
6 -2 5 98.59 8.80
6 -2 5 84.19 8.50
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7 -2 5 23.80 6.10
7 -2 5 23.70 2.50
7 -2 5 27.30 5.30
7 -2 5 26.10 5.40
7 -2 5 22.40 2.70
7 -2 5 16.70 3.90
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8 -2 5 104.09 10.60
8 -2 5 105.19 9.40
8 -2 5 105.89 10.30
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9 -2 5 39.00 6.60
9 -2 5 24.70 7.60
9 -2 5 31.90 5.20
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-10 2 -5 3.90 2.70
10 -2 5 8.10 3.70
10 -2 5 2.70 4.50
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9 1 -5 6.10 3.70
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-9 -1 5 2.40 2.40
-9 -1 5 -0.80 1.40
8 1 -5 6.10 4.10
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-8 -1 5 6.40 2.00
-8 -1 5 10.10 3.50
-8 -1 5 2.60 2.20
-8 -1 5 2.80 2.30
7 1 -5 342.17 17.90
7 1 -5 307.57 14.10
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-7 -1 5 292.87 13.20
-7 -1 5 290.27 13.30
-7 -1 5 304.27 11.80
-7 -1 5 280.87 11.90
6 1 -5 16.10 4.50
6 1 -5 21.40 4.20
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-6 -1 5 20.10 4.20
-6 -1 5 20.20 3.20
-6 -1 5 13.10 3.90
-6 -1 5 17.10 4.70
-6 -1 5 16.70 3.10
-6 -1 5 19.50 3.10
5 1 -5 866.21 29.30
5 1 -5 829.52 26.90
-5 -1 5 825.22 23.90
-5 -1 5 796.22 25.90
-5 -1 5 875.71 22.50
-5 -1 5 867.31 31.40
-5 -1 5 873.61 23.80
-5 -1 5 852.71 27.70
-5 -1 5 797.32 27.80
4 1 -5 25.70 4.60
4 1 -5 24.40 4.10
-4 -1 5 37.70 5.40
-4 -1 5 26.70 5.00
-4 -1 5 29.60 2.40
-4 -1 5 31.80 4.00
-4 -1 5 31.80 3.90
-4 -1 5 30.60 3.00
3 1 -5 17.20 3.70
3 1 -5 19.90 3.70
-3 -1 5 26.30 2.10
-3 -1 5 21.60 2.70
-3 -1 5 24.80 3.10
-3 -1 5 34.50 4.40
-3 -1 5 21.40 3.40
-3 -1 5 18.80 3.50
2 1 -5 2005.00 51.99
2 1 -5 2023.20 52.69
-2 -1 5 1972.00 47.20
-2 -1 5 2030.40 51.79
-2 -1 5 2019.30 51.19
-2 -1 5 2007.30 51.89
-2 -1 5 2046.20 49.20
-2 -1 5 2105.39 48.70
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2 3 -9 196.68 9.40
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-3 4 15 39.50 10.30
2 -4 -15 -0.90 4.20
2 -4 -15 1.60 3.50
-2 4 15 0.00 6.90
-2 4 15 1.60 3.20
1 -4 -15 -1.80 4.50
1 -4 -15 -2.80 3.60
-1 4 15 -4.10 5.60
-1 4 15 6.00 4.30
0 -4 -15 21.00 5.30
0 -4 -15 28.30 6.00
0 -4 -15 14.10 7.10
0 4 15 19.00 6.90
-1 -4 -15 8.50 5.10
-1 -4 -15 12.10 5.50
-1 -4 -15 12.50 4.80
1 4 15 13.80 6.30
1 4 15 12.30 10.00
-2 -4 -15 10.90 4.90
-2 -4 -15 -1.80 4.50
-2 -4 -15 10.30 4.30
2 4 15 0.00 4.30
2 4 15 -1.50 5.90
-3 -4 -15 13.60 7.40
-3 -4 -15 15.00 7.10
-3 -4 -15 22.10 6.40
3 4 15 24.40 10.00
3 4 15 16.80 7.10
4 -5 -15 -0.30 4.10
-4 5 15 -9.50 4.10
-4 5 15 -3.10 3.50
3 -5 -15 0.00 2.90
3 -5 -15 -4.10 3.10
-3 5 15 -7.40 5.10
-3 5 15 -3.10 2.70
2 -5 -15 0.10 3.60
2 -5 -15 2.30 4.30
-2 5 15 0.70 4.00
-2 5 15 -3.20 4.90
1 -5 -15 14.40 6.40
1 -5 -15 17.10 5.50
-1 5 15 0.00 5.70
-1 5 15 24.00 6.70
0 -5 -15 34.00 7.40
0 5 15 48.90 10.80
0 5 15 42.30 9.30
-1 -5 -15 23.80 6.00
-1 -5 -15 10.90 6.10
-1 -5 -15 2.40 4.50
1 5 15 7.10 6.50
1 5 15 19.20 6.80
-2 -5 -15 30.30 8.80
-2 -5 -15 8.10 6.00
-2 -5 -15 18.50 6.70
2 5 15 19.00 7.40
2 5 15 16.30 6.60
3 -6 -15 3.70 4.70
-3 6 15 -0.20 4.40
2 -6 -15 11.10 6.00
2 -6 -15 21.80 7.20
-2 6 15 16.80 7.30
1 -6 -15 2.80 5.30
1 -6 -15 0.70 4.90
-1 6 15 18.10 6.20
0 -6 -15 4.70 5.20
0 -6 -15 -0.90 4.20
0 6 15 11.90 6.50
-1 -6 -15 1.70 5.00
-1 -6 -15 7.50 5.30
1 6 15 -12.30 4.40
-2 -5 16 0.30 4.60
1 5 -16 2.20 4.10
-1 -5 16 -3.10 4.40
0 5 -16 7.80 4.40
0 -5 16 -4.30 5.20
2 4 -16 6.20 5.90
1 4 -16 3.80 4.90
1 4 -16 9.20 4.40
-1 -4 16 1.00 4.20
0 4 -16 7.90 5.30
0 4 -16 19.90 5.30
0 -4 16 20.40 7.10
-1 4 -16 10.70 6.10
-1 4 -16 8.10 6.00
1 -4 16 7.70 5.80
-2 4 -16 5.70 6.10
-4 -3 16 1.50 4.90
3 3 -16 19.30 7.10
-3 -3 16 8.20 6.10
2 3 -16 7.30 6.80
-2 -3 16 7.40 4.90
1 3 -16 60.49 11.00
1 3 -16 80.09 8.10
-1 -3 16 72.89 11.60
0 3 -16 116.49 10.90
0 3 -16 160.08 15.90
0 -3 16 129.89 14.60
-1 3 -16 29.80 8.70
-1 3 -16 43.60 7.70
1 -3 16 31.70 7.90
-2 3 -16 13.10 6.60
-2 3 -16 12.10 5.90
2 -3 16 21.80 7.60
4 2 -16 10.10 6.70
-4 -2 16 15.30 7.10
-4 -2 16 11.60 4.90
3 2 -16 9.20 6.00
-3 -2 16 -0.50 5.10
-3 -2 16 13.20 5.80
2 2 -16 35.20 8.30
-2 -2 16 19.60 5.80
1 2 -16 14.10 5.70
-1 -2 16 6.90 4.60
0 2 -16 1.10 4.00
0 2 -16 -1.80 4.10
0 -2 16 6.40 5.70
-1 2 -16 5.80 4.40
-1 2 -16 6.40 5.30
1 -2 16 4.30 4.50
1 -2 16 5.30 6.70
-2 2 -16 -10.00 3.90
-2 2 -16 -6.80 4.80
2 -2 16 2.60 4.10
-3 2 -16 22.30 7.40
-3 2 -16 21.60 6.20
3 -2 16 23.70 9.20
-5 -1 16 15.20 13.90
-5 -1 16 17.00 4.80
4 1 -16 -5.50 4.90
-4 -1 16 6.90 4.00
3 1 -16 46.70 10.00
-3 -1 16 33.70 9.70
-3 -1 16 26.60 7.00
2 1 -16 3.10 5.30
-2 -1 16 4.10 4.00
-2 -1 16 -4.90 4.70
1 1 -16 73.49 11.50
-1 -1 16 55.69 12.00
-1 -1 16 87.69 11.00
0 1 -16 -1.50 4.50
0 -1 16 8.30 5.00
0 -1 16 1.00 5.30
-1 1 -16 8.60 4.90
-1 1 -16 10.10 6.50
1 -1 16 -8.40 4.10
1 -1 16 -0.20 4.10
-2 1 -16 -4.20 4.50
-2 1 -16 3.80 4.40
2 -1 16 3.90 5.80
2 -1 16 0.80 4.60
-3 1 -16 0.10 5.30
-3 1 -16 -1.00 4.80
3 -1 16 -5.70 5.90
-5 0 16 4.50 7.00
-5 0 16 2.90 3.00
4 0 -16 84.09 14.10
-4 0 16 50.19 12.10
-4 0 16 65.69 8.40
3 0 -16 3.30 4.90
-3 0 16 -4.60 2.80
-3 0 16 -2.70 6.30
2 0 -16 19.50 7.00
-2 0 16 28.10 6.60
-2 0 16 11.40 6.50
1 0 -16 -1.00 4.30
-1 0 16 -0.20 3.90
-1 0 16 -6.40 4.50
0 0 -16 4.00 4.00
0 0 -16 1.30 4.70
0 0 16 0.60 3.80
0 0 16 -9.40 3.60
-1 0 -16 16.80 6.40
1 0 16 3.20 6.30
1 0 16 5.90 5.60
-2 0 -16 0.40 4.20
-2 0 -16 -5.20 4.00
2 0 16 4.30 5.10
2 0 16 6.30 6.50
-3 0 -16 -6.00 4.80
-3 0 -16 6.20 5.30
3 0 16 -11.00 5.70
-5 1 16 13.00 4.50
4 -1 -16 9.60 5.20
-4 1 16 -12.40 5.30
-4 1 16 -4.40 2.90
3 -1 -16 10.80 6.40
3 -1 -16 2.30 3.10
-3 1 16 4.60 5.90
-3 1 16 13.10 3.70
2 -1 -16 15.70 3.40
2 -1 -16 35.20 8.10
-2 1 16 15.30 7.20
-2 1 16 20.60 5.50
1 -1 -16 11.50 5.50
-1 1 16 8.80 5.60
-1 1 16 7.20 6.70
0 -1 -16 37.80 6.50
0 -1 -16 56.79 11.50
0 -1 -16 53.69 6.90
0 1 16 53.29 10.30
0 1 16 52.09 10.50
-1 -1 -16 1.10 4.00
-1 -1 -16 8.60 5.10
-1 -1 -16 -5.60 3.70
1 1 16 -4.70 4.00
1 1 16 -14.30 5.10
-2 -1 -16 5.30 5.50
2 1 16 5.10 5.50
2 1 16 0.80 5.60
-3 -1 -16 -3.00 4.10
-3 -1 -16 3.30 6.10
3 1 16 -2.40 6.60
4 -2 -16 6.10 3.80
-4 2 16 5.50 7.40
-4 2 16 14.10 4.90
3 -2 -16 12.30 6.00
3 -2 -16 12.90 6.80
-3 2 16 8.60 8.00
-3 2 16 15.00 5.60
2 -2 -16 -2.20 2.80
2 -2 -16 0.20 4.90
-2 2 16 -9.90 4.80
-2 2 16 0.80 4.50
1 -2 -16 -3.60 4.10
1 -2 -16 -6.60 2.80
-1 2 16 0.40 4.50
-1 2 16 -8.60 5.90
0 -2 -16 -0.10 3.90
0 -2 -16 -0.70 4.50
0 2 16 7.70 5.60
0 2 16 2.00 3.70
-1 -2 -16 8.90 4.30
-1 -2 -16 5.70 3.90
-1 -2 -16 5.00 4.80
1 2 16 9.50 7.50
1 2 16 -6.60 3.70
-2 -2 -16 3.90 4.70
-2 -2 -16 7.30 4.50
-2 -2 -16 -10.10 4.30
2 2 16 -0.60 4.80
2 2 16 -1.30 4.80
4 -3 -16 0.30 3.90
-4 3 16 1.40 3.50
3 -3 -16 -2.70 4.60
3 -3 -16 2.60 3.00
-3 3 16 -6.60 7.70
-3 3 16 3.30 4.90
2 -3 -16 -5.60 2.90
2 -3 -16 1.00 3.10
-2 3 16 0.90 4.60
-2 3 16 -5.40 4.60
1 -3 -16 -1.30 4.50
1 -3 -16 15.90 4.40
-1 3 16 -7.20 5.20
-1 3 16 4.70 4.10
0 -3 -16 -5.20 3.70
0 -3 -16 3.80 3.10
0 3 16 -7.10 4.40
-1 -3 -16 10.00 5.40
-1 -3 -16 6.70 5.30
-1 -3 -16 -0.10 4.80
1 3 16 -6.50 6.10
1 3 16 0.40 4.80
-2 -3 -16 -1.60 5.50
-2 -3 -16 12.10 4.20
-2 -3 -16 -6.40 3.80
2 3 16 2.90 6.00
3 -4 -16 3.60 3.90
-3 4 16 5.00 5.30
2 -4 -16 1.60 4.00
-2 4 16 -0.10 4.50
1 -4 -16 -0.40 4.70
1 -4 -16 11.40 4.80
-1 4 16 1.60 4.50
0 -4 -16 2.10 5.10
0 -4 -16 8.00 4.80
0 4 16 1.10 4.60
-1 -4 -16 0.70 5.10
-1 -4 -16 3.90 4.90
1 4 16 5.40 5.70
-1 -2 17 14.20 5.90
-1 -1 17 2.90 4.40
0 -1 17 21.40 7.50
-2 0 17 1.20 5.30
-1 0 17 -1.30 4.70
0 0 17 0.90 4.10
-1 1 17 -2.50 3.70
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 51597
_shelx_res_file
;
TITL
shelx.res
created by SHELXL-2018/3 at 10:08:10 on 18-Mar-2021
CELL 0.71073 8.4465 10.2960 12.1699 91.240 95.072 92.102
ZERR 2.00 0.0003 0.0004 0.0004 0.001 0.001 0.001
LATT 1
SFAC C H N O
UNIT 44 46 6 4
MERG 2
FMAP 2
BOND
L.S. 20
EQIV $1 -x,2-y,1-z
EQIV $2 -x,1-y,1-z
HTAB C1 O1
HTAB C5 N1_$1
HTAB C8 N3_$2
PLAN -5
ACTA
CONF
BOND $H
WPDB
WGHT 0.103700 0.320200
FVAR 2.03590
MOLE 1
O1 4 0.201252 0.553201 0.861320 11.00000 0.10950 0.07243 =
0.04620 0.00276 -0.00377 -0.01693
O2 4 0.018479 0.420569 0.771545 11.00000 0.09356 0.08655 =
0.06493 -0.00820 0.02204 -0.03525
N1 3 -0.122966 1.058708 0.604891 11.00000 0.08454 0.08046 =
0.09159 0.00858 -0.00664 0.02914
N2 3 -0.087046 0.760443 0.840726 11.00000 0.08283 0.12129 =
0.12227 0.03759 0.03544 0.00526
N3 3 0.119338 0.346674 0.521208 11.00000 0.06376 0.05042 =
0.06806 -0.01481 -0.00170 -0.00319
C1 1 0.304839 0.759240 0.709367 11.00000 0.04611 0.03945 =
0.04542 -0.00533 -0.00408 -0.00009
AFIX 13
H1 2 0.285441 0.734845 0.784544 11.00000 -1.20000
AFIX 0
C2 1 0.486145 0.783240 0.703924 11.00000 0.04522 0.05554 =
0.08406 -0.01480 -0.00946 0.00010
AFIX 23
H2A 2 0.521171 0.859385 0.749172 11.00000 -1.20000
H2B 2 0.541326 0.709455 0.734562 11.00000 -1.20000
AFIX 0
C3 1 0.531530 0.803284 0.587412 11.00000 0.04819 0.06614 =
0.10565 -0.01117 0.01681 -0.01059
AFIX 23
H3A 2 0.486124 0.882452 0.559229 11.00000 -1.20000
H3B 2 0.646316 0.813127 0.588507 11.00000 -1.20000
AFIX 0
C4 1 0.472622 0.689607 0.511825 11.00000 0.06116 0.06561 =
0.08581 -0.01245 0.02720 -0.00390
AFIX 23
H4A 2 0.528715 0.612669 0.534317 11.00000 -1.20000
H4B 2 0.495422 0.708172 0.436902 11.00000 -1.20000
AFIX 0
C5 1 0.292864 0.663034 0.514864 11.00000 0.05443 0.04404 =
0.04843 -0.00495 0.00866 -0.00035
AFIX 23
H5A 2 0.235573 0.735033 0.482858 11.00000 -1.20000
H5B 2 0.260103 0.585006 0.471424 11.00000 -1.20000
AFIX 0
C6 1 0.253196 0.646209 0.631363 11.00000 0.03864 0.03814 =
0.04535 -0.00441 -0.00209 0.00343
C7 1 0.214545 0.883957 0.680625 11.00000 0.04582 0.03830 =
0.03961 -0.00570 -0.00138 -0.00014
AFIX 13
H7 2 0.244434 0.910752 0.608248 11.00000 -1.20000
AFIX 0
C8 1 0.031474 0.855889 0.668436 11.00000 0.04745 0.04328 =
0.05369 -0.01122 -0.00404 0.00299
AFIX 13
H8 2 0.009240 0.789898 0.609301 11.00000 -1.20000
AFIX 0
C9 1 -0.033939 0.804152 0.766803 11.00000 0.05057 0.06117 =
0.08239 0.00611 0.00659 0.00268
C10 1 -0.055082 0.971217 0.634084 11.00000 0.05573 0.05855 =
0.05681 -0.00780 -0.00529 0.00759
C11 1 0.264926 0.995008 0.761455 11.00000 0.04749 0.03915 =
0.04389 -0.00709 -0.00200 0.00010
C12 1 0.265573 0.982552 0.874754 11.00000 0.08656 0.04757 =
0.04457 -0.00537 0.00100 -0.00806
AFIX 43
H12 2 0.231616 0.904205 0.903138 11.00000 -1.20000
AFIX 0
C13 1 0.316263 1.085545 0.946309 11.00000 0.08927 0.06083 =
0.04569 -0.01329 -0.00444 -0.00254
AFIX 43
H13 2 0.315364 1.074856 1.021940 11.00000 -1.20000
AFIX 0
C14 1 0.367660 1.202742 0.908083 11.00000 0.06353 0.05090 =
0.06214 -0.01837 -0.01107 0.00111
C15 1 0.364248 1.215908 0.795274 11.00000 0.08528 0.04309 =
0.06639 -0.00645 -0.00208 -0.01355
AFIX 43
H15 2 0.397002 1.294798 0.767239 11.00000 -1.20000
AFIX 0
C16 1 0.312887 1.113750 0.722610 11.00000 0.07393 0.04527 =
0.04801 -0.00307 0.00077 -0.00820
AFIX 43
H16 2 0.310842 1.125603 0.646965 11.00000 -1.20000
AFIX 0
C17 1 0.425226 1.313103 0.987127 11.00000 0.10152 0.06650 =
0.08061 -0.03010 -0.01924 -0.00791
AFIX 33
H17A 2 0.456292 1.387009 0.946141 11.00000 -1.50000
H17B 2 0.341186 1.335986 1.031229 11.00000 -1.50000
H17C 2 0.514778 1.286442 1.034240 11.00000 -1.50000
AFIX 0
C18 1 0.183751 0.534844 0.663839 11.00000 0.04493 0.03940 =
0.04544 -0.00436 -0.00148 0.00073
C19 1 0.145248 0.430401 0.584127 11.00000 0.04469 0.04088 =
0.05152 -0.00281 -0.00055 0.00087
C20 1 0.138233 0.507138 0.777181 11.00000 0.06538 0.04587 =
0.05281 -0.00015 0.00553 -0.00248
C21 1 -0.038533 0.377532 0.877284 11.00000 0.13327 0.12232 =
0.08234 0.00198 0.03670 -0.03746
AFIX 23
H21A 2 0.051164 0.353762 0.927149 11.00000 -1.20000
H21B 2 -0.090609 0.448219 0.911649 11.00000 -1.20000
AFIX 0
C22 1 -0.146616 0.269501 0.857824 11.00000 0.24279 0.29373 =
0.15239 -0.00417 0.09041 -0.16115
AFIX 33
H22A 2 -0.182981 0.242201 0.926523 11.00000 -1.50000
H22B 2 -0.235819 0.293629 0.809141 11.00000 -1.50000
H22C 2 -0.094368 0.199386 0.824606 11.00000 -1.50000
AFIX 0
HKLF 4
REM
REM wR2 = 0.2105, GooF = S = 0.973, Restrained GooF = 0.973 for all data
REM R1 = 0.0636 for 4212 Fo > 4sig(Fo) and 0.0919 for all 6098 data
REM 244 parameters refined using 0 restraints
END
WGHT 0.0895 0.2773
REM Highest difference peak 0.375, deepest hole -0.309, 1-sigma level 0.036
Q1 1 -0.1804 0.3820 0.9087 11.00000 0.05 0.37
Q2 1 -0.0500 0.4846 0.7359 11.00000 0.05 0.31
Q3 1 -0.0951 0.2452 0.8575 11.00000 0.05 0.28
Q4 1 -0.2179 0.2467 0.8912 11.00000 0.05 0.21
Q5 1 0.2731 1.0440 0.9097 11.00000 0.05 0.20
;
_shelx_res_checksum 73543
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
O O1 0.2013(2) 0.55320(15) 0.86132(11) 0.0772(4) Uani d 1 . .
O O2 0.0185(2) 0.42057(16) 0.77154(13) 0.0819(5) Uani d 1 . .
N N1 -0.1230(3) 1.0587(2) 0.60489(18) 0.0857(6) Uani d 1 . .
N N2 -0.0870(3) 0.7604(3) 0.8407(2) 0.1067(8) Uani d 1 . .
N N3 0.11934(19) 0.34667(15) 0.52121(14) 0.0616(4) Uani d 1 . .
C C1 0.30484(18) 0.75924(14) 0.70937(13) 0.0443(3) Uani d 1 . .
H H1 0.285441 0.734845 0.784544 0.053 Uiso calc 1 . .
C C2 0.4861(2) 0.78324(19) 0.70392(18) 0.0628(5) Uani d 1 . .
H H2A 0.521171 0.859385 0.749172 0.075 Uiso calc 1 . .
H H2B 0.541326 0.709455 0.734562 0.075 Uiso calc 1 . .
C C3 0.5315(2) 0.8033(2) 0.5874(2) 0.0732(6) Uani d 1 . .
H H3A 0.486124 0.882452 0.559229 0.088 Uiso calc 1 . .
H H3B 0.646316 0.813127 0.588507 0.088 Uiso calc 1 . .
C C4 0.4726(2) 0.6896(2) 0.5118(2) 0.0700(5) Uani d 1 . .
H H4A 0.528715 0.612669 0.534317 0.084 Uiso calc 1 . .
H H4B 0.495422 0.708172 0.436902 0.084 Uiso calc 1 . .
C C5 0.2929(2) 0.66303(15) 0.51486(13) 0.0489(4) Uani d 1 . .
H H5A 0.235573 0.735033 0.482858 0.059 Uiso calc 1 . .
H H5B 0.260103 0.585006 0.471424 0.059 Uiso calc 1 . .
C C6 0.25320(16) 0.64621(13) 0.63136(12) 0.0411(3) Uani d 1 . .
C C7 0.21454(17) 0.88396(13) 0.68062(12) 0.0417(3) Uani d 1 . .
H H7 0.244434 0.910752 0.608248 0.050 Uiso calc 1 . .
C C8 0.03147(19) 0.85589(15) 0.66844(14) 0.0488(4) Uani d 1 . .
H H8 0.009240 0.789898 0.609301 0.059 Uiso calc 1 . .
C C9 -0.0339(2) 0.8042(2) 0.76680(19) 0.0646(5) Uani d 1 . .
C C10 -0.0551(2) 0.97122(18) 0.63408(15) 0.0576(4) Uani d 1 . .
C C11 0.26493(18) 0.99501(14) 0.76145(12) 0.0440(3) Uani d 1 . .
C C12 0.2656(3) 0.98255(17) 0.87475(14) 0.0602(5) Uani d 1 . .
H H12 0.231616 0.904205 0.903138 0.072 Uiso calc 1 . .
C C13 0.3163(3) 1.08555(19) 0.94631(15) 0.0662(5) Uani d 1 . .
H H13 0.315364 1.074856 1.021940 0.079 Uiso calc 1 . .
C C14 0.3677(2) 1.20274(18) 0.90808(16) 0.0602(5) Uani d 1 . .
C C15 0.3642(3) 1.21591(18) 0.79527(17) 0.0660(5) Uani d 1 . .
H H15 0.397002 1.294798 0.767239 0.079 Uiso calc 1 . .
C C16 0.3129(2) 1.11375(16) 0.72261(15) 0.0563(4) Uani d 1 . .
H H16 0.310842 1.125603 0.646965 0.068 Uiso calc 1 . .
C C17 0.4252(3) 1.3131(2) 0.9871(2) 0.0852(7) Uani d 1 . .
H H17A 0.456292 1.387009 0.946141 0.128 Uiso calc 1 . .
H H17B 0.341186 1.335986 1.031229 0.128 Uiso calc 1 . .
H H17C 0.514778 1.286442 1.034240 0.128 Uiso calc 1 . .
C C18 0.18375(18) 0.53484(14) 0.66384(12) 0.0437(3) Uani d 1 . .
C C19 0.14525(18) 0.43040(14) 0.58413(13) 0.0461(3) Uani d 1 . .
C C20 0.1382(2) 0.50714(16) 0.77718(15) 0.0548(4) Uani d 1 . .
C C21 -0.0385(4) 0.3775(3) 0.8773(3) 0.1121(11) Uani d 1 . .
H H21A 0.051164 0.353762 0.927149 0.135 Uiso calc 1 . .
H H21B -0.090609 0.448219 0.911649 0.135 Uiso calc 1 . .
C C22 -0.1466(7) 0.2695(6) 0.8578(4) 0.230(4) Uani d 1 . .
H H22A -0.182981 0.242201 0.926523 0.345 Uiso calc 1 . .
H H22B -0.235819 0.293629 0.809141 0.345 Uiso calc 1 . .
H H22C -0.094368 0.199386 0.824606 0.345 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.1095(12) 0.0724(9) 0.0462(7) -0.0169(8) -0.0038(7) 0.0028(6)
O2 0.0936(11) 0.0866(10) 0.0649(9) -0.0352(9) 0.0220(8) -0.0082(7)
N1 0.0845(13) 0.0805(12) 0.0916(14) 0.0291(10) -0.0066(10) 0.0086(10)
N2 0.0828(14) 0.1213(19) 0.122(2) 0.0053(13) 0.0354(14) 0.0376(16)
N3 0.0638(9) 0.0504(8) 0.0681(10) -0.0032(6) -0.0017(7) -0.0148(7)
C1 0.0461(7) 0.0394(7) 0.0454(7) -0.0001(5) -0.0041(6) -0.0053(6)
C2 0.0452(8) 0.0555(9) 0.0841(13) 0.0001(7) -0.0095(8) -0.0148(9)
C3 0.0482(9) 0.0661(11) 0.1056(17) -0.0106(8) 0.0168(10) -0.0112(11)
C4 0.0612(11) 0.0656(11) 0.0858(14) -0.0039(9) 0.0272(10) -0.0125(10)
C5 0.0544(9) 0.0440(7) 0.0484(8) -0.0004(6) 0.0087(6) -0.0049(6)
C6 0.0386(7) 0.0381(6) 0.0454(7) 0.0034(5) -0.0021(5) -0.0044(5)
C7 0.0458(7) 0.0383(7) 0.0396(7) -0.0001(5) -0.0014(5) -0.0057(5)
C8 0.0475(8) 0.0433(7) 0.0537(9) 0.0030(6) -0.0040(6) -0.0112(6)
C9 0.0506(9) 0.0612(10) 0.0824(13) 0.0027(8) 0.0066(9) 0.0061(10)
C10 0.0557(9) 0.0585(10) 0.0568(10) 0.0076(8) -0.0053(7) -0.0078(8)
C11 0.0475(8) 0.0391(7) 0.0439(7) 0.0001(6) -0.0020(6) -0.0071(6)
C12 0.0866(13) 0.0476(8) 0.0446(8) -0.0081(8) 0.0010(8) -0.0054(7)
C13 0.0893(14) 0.0608(10) 0.0457(9) -0.0025(9) -0.0044(9) -0.0133(8)
C14 0.0635(10) 0.0509(9) 0.0621(10) 0.0011(7) -0.0111(8) -0.0184(8)
C15 0.0853(13) 0.0431(8) 0.0664(11) -0.0135(8) -0.0021(10) -0.0064(8)
C16 0.0739(11) 0.0453(8) 0.0480(8) -0.0082(7) 0.0008(8) -0.0031(7)
C17 0.1015(17) 0.0665(12) 0.0806(15) -0.0079(12) -0.0192(12) -0.0301(11)
C18 0.0449(7) 0.0394(7) 0.0454(7) 0.0007(5) -0.0015(6) -0.0044(6)
C19 0.0447(7) 0.0409(7) 0.0515(8) 0.0009(6) -0.0005(6) -0.0028(6)
C20 0.0654(10) 0.0459(8) 0.0528(9) -0.0025(7) 0.0055(8) -0.0002(7)
C21 0.133(3) 0.122(2) 0.0823(18) -0.037(2) 0.0367(17) 0.0020(16)
C22 0.243(6) 0.294(8) 0.152(4) -0.161(6) 0.090(4) -0.004(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'
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
C20 O2 C21 . . 117.29(18) ?
C6 C1 C7 . . 112.65(11) ?
C6 C1 C2 . . 107.22(13) ?
C7 C1 C2 . . 110.65(13) ?
C6 C1 H1 . . 108.7 ?
C7 C1 H1 . . 108.7 ?
C2 C1 H1 . . 108.7 ?
C3 C2 C1 . . 113.00(15) ?
C3 C2 H2A . . 109.0 ?
C1 C2 H2A . . 109.0 ?
C3 C2 H2B . . 109.0 ?
C1 C2 H2B . . 109.0 ?
H2A C2 H2B . . 107.8 ?
C4 C3 C2 . . 111.15(17) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 111.29(15) ?
C3 C4 H4A . . 109.4 ?
C5 C4 H4A . . 109.4 ?
C3 C4 H4B . . 109.4 ?
C5 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
C6 C5 C4 . . 110.22(15) ?
C6 C5 H5A . . 109.6 ?
C4 C5 H5A . . 109.6 ?
C6 C5 H5B . . 109.6 ?
C4 C5 H5B . . 109.6 ?
H5A C5 H5B . . 108.1 ?
C18 C6 C5 . . 121.57(13) ?
C18 C6 C1 . . 123.37(14) ?
C5 C6 C1 . . 114.98(12) ?
C11 C7 C1 . . 111.82(11) ?
C11 C7 C8 . . 112.83(12) ?
C1 C7 C8 . . 111.14(12) ?
C11 C7 H7 . . 106.9 ?
C1 C7 H7 . . 106.9 ?
C8 C7 H7 . . 106.9 ?
C10 C8 C9 . . 108.96(15) ?
C10 C8 C7 . . 111.69(14) ?
C9 C8 C7 . . 114.82(14) ?
C10 C8 H8 . . 107.0 ?
C9 C8 H8 . . 107.0 ?
C7 C8 H8 . . 107.0 ?
N2 C9 C8 . . 177.5(3) ?
N1 C10 C8 . . 178.2(2) ?
C16 C11 C12 . . 117.76(14) ?
C16 C11 C7 . . 119.73(14) ?
C12 C11 C7 . . 122.51(14) ?
C11 C12 C13 . . 120.84(17) ?
C11 C12 H12 . . 119.6 ?
C13 C12 H12 . . 119.6 ?
C14 C13 C12 . . 121.55(18) ?
C14 C13 H13 . . 119.2 ?
C12 C13 H13 . . 119.2 ?
C13 C14 C15 . . 117.60(15) ?
C13 C14 C17 . . 120.90(19) ?
C15 C14 C17 . . 121.50(19) ?
C14 C15 C16 . . 121.44(17) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C11 C16 C15 . . 120.78(16) ?
C11 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C6 C18 C19 . . 119.19(14) ?
C6 C18 C20 . . 126.34(13) ?
C19 C18 C20 . . 114.46(13) ?
N3 C19 C18 . . 177.98(17) ?
O1 C20 O2 . . 124.07(18) ?
O1 C20 C18 . . 125.98(17) ?
O2 C20 C18 . . 109.94(15) ?
C22 C21 O2 . . 109.9(3) ?
C22 C21 H21A . . 109.7 ?
O2 C21 H21A . . 109.7 ?
C22 C21 H21B . . 109.7 ?
O2 C21 H21B . . 109.7 ?
H21A C21 H21B . . 108.2 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C20 . 1.192(2) ?
O2 C20 . 1.320(2) ?
O2 C21 . 1.484(3) ?
N1 C10 . 1.132(2) ?
N2 C9 . 1.135(3) ?
N3 C19 . 1.143(2) ?
C1 C6 . 1.5125(19) ?
C1 C7 . 1.548(2) ?
C1 C2 . 1.550(2) ?
C1 H1 . 0.9800 ?
C2 C3 . 1.518(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.514(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.537(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.498(2) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C18 . 1.351(2) ?
C7 C11 . 1.5158(18) ?
C7 C8 . 1.556(2) ?
C7 H7 . 0.9800 ?
C8 C10 . 1.466(2) ?
C8 C9 . 1.465(3) ?
C8 H8 . 0.9800 ?
C11 C16 . 1.380(2) ?
C11 C12 . 1.387(2) ?
C12 C13 . 1.388(2) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.372(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.380(3) ?
C14 C17 . 1.511(2) ?
C15 C16 . 1.391(2) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 C19 . 1.441(2) ?
C18 C20 . 1.495(2) ?
C21 C22 . 1.415(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O1 . 0.98 2.23 3.001(2) 135 yes
C5 H5A N1 2_576 0.97 2.57 3.536(3) 172 yes
C8 H8 N3 2_566 0.98 2.27 3.221(2) 163 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 54.57(19) ?
C7 C1 C2 C3 . . . . -68.63(18) ?
C1 C2 C3 C4 . . . . -56.0(2) ?
C2 C3 C4 C5 . . . . 54.3(2) ?
C3 C4 C5 C6 . . . . -53.9(2) ?
C4 C5 C6 C18 . . . . -120.06(16) ?
C4 C5 C6 C1 . . . . 56.71(17) ?
C7 C1 C6 C18 . . . . -117.15(16) ?
C2 C1 C6 C18 . . . . 120.89(16) ?
C7 C1 C6 C5 . . . . 66.15(17) ?
C2 C1 C6 C5 . . . . -55.82(17) ?
C6 C1 C7 C11 . . . . 178.52(12) ?
C2 C1 C7 C11 . . . . -61.47(17) ?
C6 C1 C7 C8 . . . . 51.44(17) ?
C2 C1 C7 C8 . . . . 171.45(13) ?
C11 C7 C8 C10 . . . . 57.22(18) ?
C1 C7 C8 C10 . . . . -176.25(13) ?
C11 C7 C8 C9 . . . . -67.48(17) ?
C1 C7 C8 C9 . . . . 59.05(17) ?
C1 C7 C11 C16 . . . . 127.58(17) ?
C8 C7 C11 C16 . . . . -106.25(18) ?
C1 C7 C11 C12 . . . . -52.2(2) ?
C8 C7 C11 C12 . . . . 74.0(2) ?
C16 C11 C12 C13 . . . . -1.4(3) ?
C7 C11 C12 C13 . . . . 178.39(17) ?
C11 C12 C13 C14 . . . . -0.1(3) ?
C12 C13 C14 C15 . . . . 1.3(3) ?
C12 C13 C14 C17 . . . . -178.9(2) ?
C13 C14 C15 C16 . . . . -0.9(3) ?
C17 C14 C15 C16 . . . . 179.3(2) ?
C12 C11 C16 C15 . . . . 1.8(3) ?
C7 C11 C16 C15 . . . . -178.03(16) ?
C14 C15 C16 C11 . . . . -0.6(3) ?
C5 C6 C18 C19 . . . . -0.8(2) ?
C1 C6 C18 C19 . . . . -177.25(13) ?
C5 C6 C18 C20 . . . . -179.74(15) ?
C1 C6 C18 C20 . . . . 3.8(2) ?
C21 O2 C20 O1 . . . . -0.9(3) ?
C21 O2 C20 C18 . . . . 177.7(2) ?
C6 C18 C20 O1 . . . . -28.4(3) ?
C19 C18 C20 O1 . . . . 152.57(19) ?
C6 C18 C20 O2 . . . . 153.07(17) ?
C19 C18 C20 O2 . . . . -26.0(2) ?
C20 O2 C21 C22 . . . . -169.7(4) ?
_cod_database_fobs_code 1562564