#------------------------------------------------------------------------------
#$Date: 2024-12-07 18:11:38 +0100 (Sat, 07 Dec 2024) $
#$Revision: 296782 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023295.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_2023295
loop_
_publ_author_name
'Harish Kumar, Mahadevaiah'
'Santhosh Kumar, Shivakumar'
'Devarajegowda, Hirehalli Chikkegowda'
'Srinivasa, Hosapalya Thimmaiah'
'Palakshamurthy, Bandrehalli Siddagangaiah'
_publ_section_title
;
Crystal structure, Hirshfeld surface analysis, and DFT and molecular
docking studies of 6-cyanonaphthalen-2-yl 4-(benzyloxy)benzoate
;
_journal_coeditor_code WM5736
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1180
_journal_page_last 1185
_journal_paper_doi 10.1107/S2056989024009964
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C25 H17 N O3'
_chemical_formula_moiety 'C25 H17 N O3'
_chemical_formula_sum 'C25 H17 N O3'
_chemical_formula_weight 379.39
_chemical_melting_point 386
_chemical_name_systematic
;
6-Cyanonaphthalen-2-yl 4-(benzyloxy)benzoate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_symmetry_space_group_name_Hall 'P 2yb'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 105.1630(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.3141(3)
_cell_length_b 6.7593(2)
_cell_length_c 15.3574(5)
_cell_measurement_reflns_used 2709
_cell_measurement_temperature 285(2)
_cell_measurement_theta_max 29.0
_cell_measurement_theta_min 2.9
_cell_volume 933.19(5)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
MERCURY (Macrae et al., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 285(2)
_diffrn_detector_area_resol_mean 0.012
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type 'Bruker SMART APEXII CCD'
_diffrn_measurement_method '\f and \W scans'
_diffrn_radiation_monochromator Graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0369
_diffrn_reflns_av_unetI/netI 0.0264
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 26288
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.107
_diffrn_reflns_theta_min 2.941
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 0.089
_exptl_absorpt_correction_T_max 0.975
_exptl_absorpt_correction_T_min 0.966
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.350
_exptl_crystal_description prism
_exptl_crystal_F_000 396
_exptl_crystal_size_max 0.420
_exptl_crystal_size_mid 0.310
_exptl_crystal_size_min 0.270
_refine_diff_density_max 0.184
_refine_diff_density_min -0.263
_refine_ls_abs_structure_details
;
Flack x determined using 1567 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.0(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.113
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 0.012
_refine_ls_number_parameters 262
_refine_ls_number_reflns 4790
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.113
_refine_ls_R_factor_all 0.0557
_refine_ls_R_factor_gt 0.0486
_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^)+(0.0503P)^2^+0.1406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1085
_refine_ls_wR_factor_ref 0.1119
_reflns_number_gt 4314
_reflns_number_total 4790
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5736.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023295.cif.'
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 2023295
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.964
_shelx_estimated_absorpt_t_max 0.976
_shelx_hkl_file
;
3 0 0 4633.14 68.99
-3 0 0 4545.55 69.89
-3 0 0 4567.44 68.89
3 0 0 4481.75 69.79
3 0 0 4674.13 70.49
-3 0 0 4486.95 69.49
-3 0 0 4605.24 69.79
4 0 0 1025.40 25.90
-4 0 0 1070.09 26.00
-4 0 0 1001.10 25.70
-4 0 0 1064.49 25.30
4 0 0 997.20 25.70
4 0 0 1009.70 26.00
-4 0 0 989.90 25.70
4 0 0 1014.60 24.70
5 0 0 197.38 12.30
5 0 0 190.68 12.10
5 0 0 184.48 11.90
-5 0 0 194.18 12.30
-5 0 0 159.68 11.20
-5 0 0 195.38 11.70
5 0 0 204.48 11.50
-6 0 0 331.37 16.30
6 0 0 303.37 16.30
6 0 0 318.47 16.80
6 0 0 311.27 15.50
-6 0 0 299.67 16.60
6 0 0 329.77 16.80
-6 0 0 294.07 16.30
-6 0 0 312.77 16.40
7 0 0 82.19 9.90
7 0 0 76.29 11.90
-7 0 0 80.89 10.40
7 0 0 81.79 11.30
-7 0 0 68.59 11.00
-7 0 0 105.59 14.70
-7 0 0 99.29 14.00
7 0 0 63.99 10.80
8 0 0 14.50 7.80
-8 0 0 5.10 5.80
-8 0 0 19.80 8.50
8 0 0 10.00 7.00
8 0 0 7.50 6.00
-8 0 0 10.60 7.30
-8 0 0 7.10 7.50
8 0 0 10.40 6.40
-9 0 0 2.40 7.40
-9 0 0 1.90 5.40
-9 0 0 4.90 7.30
9 0 0 7.70 7.60
-9 0 0 1.30 5.50
9 0 0 3.70 6.20
-10 0 0 17.60 13.20
-10 0 0 27.90 10.80
10 0 0 16.30 7.60
10 0 0 11.40 8.10
-10 0 0 1.60 6.80
-11 0 0 0.20 7.10
-11 0 0 21.40 9.70
11 0 0 2.20 6.80
11 0 0 -1.60 6.20
-11 0 0 -2.40 6.10
12 0 0 13.20 11.20
12 0 0 12.20 8.00
-12 0 0 -7.70 6.30
-12 0 0 -0.40 9.60
0 -1 0 2.80 1.70
0 1 0 -0.60 1.10
0 1 0 1.10 1.20
-1 -1 0 3637.84 53.59
-2 -1 0 1253.47 22.40
2 -1 0 1209.28 24.80
-2 -1 0 1172.18 23.40
2 -1 0 1229.38 21.90
2 -1 0 1189.98 25.20
2 -1 0 1210.28 21.80
-2 -1 0 1216.78 23.40
-2 -1 0 1237.78 20.40
-2 1 0 1211.78 22.10
2 1 0 1223.08 23.80
2 1 0 1236.38 20.40
2 1 0 1225.58 22.30
2 1 0 1232.08 23.80
-2 1 0 1224.48 25.30
-2 1 0 1185.88 24.90
-2 1 0 1175.38 21.90
3 -1 0 366.46 12.30
3 -1 0 366.16 13.70
3 -1 0 367.66 14.30
-3 -1 0 365.86 10.90
-3 -1 0 370.16 13.50
-3 -1 0 341.57 12.90
-3 -1 0 367.06 12.50
-3 1 0 377.36 14.60
3 1 0 379.36 12.40
3 1 0 370.06 13.50
3 1 0 385.96 11.10
-3 1 0 376.96 14.40
3 1 0 352.26 13.20
-3 1 0 344.97 13.60
-3 1 0 388.96 12.90
4 -1 0 468.75 18.10
4 -1 0 494.55 17.70
4 -1 0 426.16 15.40
-4 -1 0 474.05 17.00
-4 -1 0 483.75 14.80
4 -1 0 467.95 16.00
-4 -1 0 492.45 16.50
-4 -1 0 480.75 17.30
4 1 0 495.15 17.70
4 1 0 474.05 16.00
4 1 0 478.05 17.40
-4 1 0 506.65 18.20
-4 1 0 471.35 16.50
4 1 0 472.65 14.60
-4 1 0 457.95 16.10
-4 1 0 495.45 18.50
-5 -1 0 1952.40 41.30
-5 -1 0 2065.59 44.00
5 -1 0 1930.01 41.00
-5 -1 0 1931.31 42.70
5 -1 0 1951.90 41.60
5 -1 0 1973.80 44.90
-5 -1 0 1979.60 39.20
-5 1 0 1968.00 44.00
5 1 0 1983.10 39.10
-5 1 0 2080.19 43.70
5 1 0 2023.40 43.90
5 1 0 2015.50 41.80
-5 1 0 1945.71 44.20
-5 1 0 1948.71 41.60
-6 -1 0 101.19 9.20
6 -1 0 97.49 11.10
6 -1 0 100.59 10.50
6 -1 0 91.79 9.60
-6 -1 0 92.69 10.50
-6 -1 0 95.49 10.20
-6 -1 0 111.09 10.90
6 -1 0 100.29 10.20
6 1 0 114.89 10.80
-6 1 0 102.59 10.50
6 1 0 104.09 11.10
-6 1 0 103.79 10.70
-6 1 0 105.09 11.10
6 1 0 114.69 11.50
6 1 0 106.89 10.20
-6 1 0 95.19 10.60
7 -1 0 231.88 17.00
-7 -1 0 275.87 15.30
-7 -1 0 251.07 16.60
-7 -1 0 264.97 16.60
7 -1 0 246.48 16.40
7 -1 0 264.67 16.40
7 -1 0 254.77 16.30
7 1 0 261.97 17.10
7 1 0 263.07 16.30
-7 1 0 251.37 17.10
-7 1 0 279.07 17.50
7 1 0 251.77 14.40
-7 1 0 238.78 15.90
7 1 0 279.87 17.80
-7 1 0 248.18 16.50
8 -1 0 241.28 17.10
-8 -1 0 222.28 17.60
-8 -1 0 206.88 15.20
-8 -1 0 220.68 17.00
8 -1 0 227.08 17.90
8 -1 0 224.48 20.90
-8 -1 0 221.18 17.20
8 1 0 234.88 17.60
-8 1 0 225.28 16.60
-8 1 0 229.38 18.00
8 1 0 249.58 22.20
-8 1 0 227.58 17.40
8 1 0 219.48 14.70
8 1 0 233.88 16.60
-8 1 0 217.88 17.10
-9 -1 0 35.70 11.20
9 -1 0 29.90 9.20
9 -1 0 32.50 10.20
-9 -1 0 28.80 9.10
-9 -1 0 42.00 10.50
-9 -1 0 31.70 10.10
9 -1 0 33.20 10.20
-9 1 0 50.39 11.30
9 1 0 23.70 8.40
9 1 0 32.50 8.80
9 1 0 44.90 12.00
-9 1 0 24.90 8.60
9 1 0 44.10 11.30
-9 1 0 28.60 9.60
-10 -1 0 42.30 13.00
-10 -1 0 20.10 6.90
10 -1 0 16.70 8.90
-10 -1 0 25.40 9.40
10 -1 0 18.90 7.80
10 1 0 28.10 11.90
10 1 0 24.10 8.40
-10 1 0 30.60 9.60
10 1 0 26.50 10.20
-10 1 0 39.60 16.90
-11 -1 0 72.09 17.60
-11 -1 0 54.39 12.00
11 -1 0 48.10 12.30
-11 -1 0 62.49 16.10
11 -1 0 47.90 10.60
11 1 0 57.19 14.20
-11 1 0 38.10 10.70
-11 1 0 64.69 15.80
-11 1 0 53.89 12.50
11 1 0 43.10 12.10
12 -1 0 20.90 10.10
-12 -1 0 16.20 10.40
12 -1 0 11.40 8.30
-12 -1 0 15.60 10.10
-12 1 0 10.00 9.00
-12 1 0 33.40 12.70
12 1 0 39.30 11.30
12 1 0 23.80 9.90
0 2 0 3125.79 49.50
0 2 0 3189.18 42.20
0 2 0 3204.28 49.90
0 2 0 3228.88 48.50
0 2 0 3135.29 42.10
-1 -2 0 6965.80 94.09
-1 -2 0 6888.61 96.79
1 2 0 6999.00 94.09
1 2 0 7066.09 96.89
-1 2 0 7071.29 90.09
2 -2 0 552.44 18.00
-2 -2 0 558.54 11.90
2 -2 0 541.25 11.40
-2 -2 0 569.34 14.20
-2 -2 0 561.54 14.60
2 -2 0 548.65 11.40
-2 -2 0 537.55 14.40
2 2 0 528.05 14.70
2 2 0 527.65 14.80
2 2 0 550.64 11.70
-2 2 0 560.94 12.50
-2 2 0 563.74 12.50
-2 2 0 547.15 17.10
-2 2 0 534.85 17.40
2 2 0 562.74 14.50
3 -2 0 1462.25 27.40
3 -2 0 1483.35 27.20
-3 -2 0 1487.95 30.70
-3 -2 0 1537.25 29.20
3 -2 0 1445.26 34.20
-3 -2 0 1479.35 25.50
3 2 0 1531.05 31.60
3 2 0 1437.16 31.10
-3 2 0 1454.95 28.20
-3 2 0 1441.56 33.90
-3 2 0 1452.85 28.10
3 2 0 1501.95 25.60
3 2 0 1501.25 29.40
-3 2 0 1499.15 34.20
-4 -2 0 3567.34 62.59
4 -2 0 3641.94 67.39
4 -2 0 3533.25 58.39
-4 -2 0 3633.44 55.39
-4 -2 0 3587.74 62.59
-4 -2 0 3627.34 59.59
4 -2 0 3543.55 65.79
4 -2 0 3547.25 58.39
4 2 0 3718.63 63.89
-4 2 0 3537.55 60.29
-4 2 0 3614.64 59.89
4 2 0 3574.24 63.39
4 2 0 3620.04 59.59
4 2 0 3687.13 55.59
-4 2 0 3682.73 67.29
-4 2 0 3637.74 66.19
-5 -2 0 200.18 13.00
5 -2 0 180.68 10.70
5 -2 0 208.78 14.50
-5 -2 0 198.68 12.00
-5 -2 0 195.88 9.90
-5 -2 0 189.38 12.50
5 -2 0 204.08 11.50
-5 2 0 199.78 13.90
-5 2 0 183.88 11.60
5 2 0 204.78 13.70
-5 2 0 200.38 13.80
5 2 0 191.38 12.90
-5 2 0 186.08 11.40
5 2 0 208.28 11.80
5 2 0 178.78 9.40
6 -2 0 77.69 12.60
-6 -2 0 88.99 13.30
6 -2 0 72.19 8.90
-6 -2 0 83.99 9.80
-6 -2 0 89.09 10.10
-6 -2 0 70.19 7.80
6 -2 0 68.69 8.70
-6 2 0 84.59 13.00
6 2 0 61.89 10.10
6 2 0 76.09 7.50
6 2 0 89.39 10.60
-6 2 0 81.49 11.10
-6 2 0 93.19 13.90
-6 2 0 83.59 10.90
7 -2 0 40.00 8.80
7 -2 0 33.30 8.20
-7 -2 0 47.10 10.50
-7 -2 0 33.30 7.70
-7 -2 0 23.90 8.80
-7 -2 0 39.50 9.40
7 -2 0 48.70 12.20
7 2 0 36.20 8.20
-7 2 0 52.49 11.50
-7 2 0 28.50 7.40
-7 2 0 25.20 7.80
7 2 0 36.70 10.80
-7 2 0 41.90 9.30
7 2 0 62.59 12.50
7 2 0 38.00 7.40
-8 -2 0 78.49 13.80
-8 -2 0 57.59 10.00
8 -2 0 40.60 10.50
-8 -2 0 51.99 11.70
-8 -2 0 55.49 10.60
8 -2 0 47.40 9.30
-8 2 0 61.39 12.00
8 2 0 52.59 10.10
8 2 0 93.89 14.90
-8 2 0 49.30 10.30
8 2 0 60.69 9.40
-8 2 0 63.59 13.60
8 2 0 62.39 13.70
-8 2 0 56.89 11.60
9 -2 0 27.80 9.50
-9 -2 0 35.40 9.30
-9 -2 0 23.30 11.60
9 -2 0 28.00 11.10
-9 -2 0 30.90 9.90
-9 -2 0 38.00 12.20
-9 2 0 17.60 8.90
9 2 0 42.40 16.40
9 2 0 19.90 7.60
-9 2 0 38.60 10.70
9 2 0 26.50 7.70
-9 2 0 25.60 9.10
9 2 0 36.20 10.00
-10 -2 0 20.70 7.90
10 -2 0 23.90 8.80
-10 -2 0 44.10 10.80
-10 -2 0 41.20 11.10
10 -2 0 38.40 12.40
10 2 0 32.10 10.50
-10 2 0 24.30 10.40
-10 2 0 34.60 11.70
10 2 0 31.40 12.70
-10 2 0 36.00 9.80
10 2 0 16.90 8.10
11 -2 0 31.00 11.90
11 -2 0 30.90 12.10
-11 -2 0 26.00 10.50
-11 -2 0 23.80 9.70
-11 2 0 19.80 9.50
-11 2 0 2.20 8.40
-11 2 0 23.70 10.90
11 2 0 23.90 11.90
11 2 0 28.30 9.90
-12 -2 0 -1.20 9.90
12 -2 0 14.80 9.30
12 2 0 23.70 8.80
-12 2 0 -1.00 9.10
-12 2 0 1.00 7.60
0 3 0 3.60 3.00
0 3 0 -0.80 2.80
0 3 0 -1.20 1.60
0 3 0 1.20 3.10
0 3 0 1.80 1.70
-1 -3 0 430.56 9.80
-1 -3 0 433.26 14.40
-1 -3 0 435.16 9.80
-1 -3 0 429.26 12.70
1 3 0 439.36 12.70
1 3 0 428.76 11.40
-1 3 0 456.85 16.20
-1 3 0 394.56 14.80
1 3 0 447.26 14.50
-1 3 0 419.96 15.30
1 3 0 407.46 11.00
2 -3 0 330.77 15.40
-2 -3 0 298.47 10.70
-2 -3 0 325.67 12.10
-2 -3 0 303.97 9.70
-2 -3 0 313.87 11.00
2 3 0 336.07 12.00
-2 3 0 306.07 8.40
-2 3 0 308.47 14.30
2 3 0 312.97 9.90
-2 3 0 292.17 13.80
2 3 0 322.17 12.20
-2 3 0 312.57 8.40
-2 3 0 310.87 14.90
2 3 0 311.27 11.70
-3 -3 0 954.70 22.80
3 -3 0 969.90 17.70
-3 -3 0 939.41 23.30
3 -3 0 955.20 17.60
-3 -3 0 942.21 23.20
3 -3 0 937.51 28.90
-3 -3 0 966.30 18.90
3 3 0 915.71 24.10
-3 3 0 942.11 28.30
-3 3 0 877.21 27.20
3 3 0 944.51 18.70
-3 3 0 959.70 20.40
3 3 0 928.21 24.30
-3 3 0 926.41 20.10
3 3 0 973.60 23.50
-3 3 0 940.01 27.70
-4 -3 0 250.87 9.20
4 -3 0 263.47 16.10
4 -3 0 261.67 10.20
-4 -3 0 255.57 11.70
4 -3 0 245.38 9.90
-4 -3 0 250.07 12.80
-4 -3 0 242.08 12.80
4 3 0 278.17 14.10
-4 3 0 262.37 15.60
-4 3 0 267.77 15.70
-4 3 0 257.07 11.50
-4 3 0 247.98 11.10
4 3 0 258.67 12.50
4 3 0 262.77 9.20
4 3 0 253.07 13.50
-5 -3 0 88.39 9.30
5 -3 0 69.99 7.20
-5 -3 0 85.29 6.70
-5 -3 0 89.39 8.60
-5 -3 0 70.59 8.90
5 -3 0 63.99 10.30
5 -3 0 79.59 7.30
-5 3 0 87.59 10.90
5 3 0 79.39 9.90
-5 3 0 76.69 11.40
5 3 0 87.59 8.90
5 3 0 88.69 6.20
-5 3 0 65.09 7.80
-5 3 0 73.49 8.20
5 3 0 82.69 9.60
6 -3 0 59.09 12.50
6 -3 0 59.39 7.50
-6 -3 0 64.29 11.30
-6 -3 0 66.89 9.90
-6 -3 0 58.49 7.70
6 -3 0 71.39 9.90
-6 -3 0 68.29 11.40
6 3 0 56.79 7.30
-6 3 0 51.49 9.80
-6 3 0 91.49 15.00
-6 3 0 51.19 8.80
6 3 0 75.49 13.10
6 3 0 65.09 11.80
-6 3 0 70.39 9.80
-7 -3 0 23.50 8.00
-7 -3 0 20.80 7.60
-7 -3 0 31.50 7.20
7 -3 0 15.50 7.50
7 -3 0 27.00 7.90
-7 -3 0 17.40 7.00
7 -3 0 25.70 6.70
7 3 0 21.80 5.70
-7 3 0 21.70 7.30
7 3 0 30.80 7.90
-7 3 0 14.50 6.40
7 3 0 20.70 7.80
-7 3 0 38.40 11.20
-7 3 0 19.20 9.10
7 3 0 34.00 9.40
-8 -3 0 28.20 9.60
8 -3 0 22.30 10.10
-8 -3 0 37.60 9.30
8 -3 0 20.80 6.90
-8 -3 0 21.00 8.70
-8 3 0 24.40 11.20
8 3 0 32.00 9.80
-8 3 0 20.70 6.70
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7 2 -8 191.18 15.40
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3 -2 -8 1304.17 33.60
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3 -2 8 103.09 11.70
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8 2 8 119.89 19.40
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9 -2 8 9.10 8.10
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2 3 -8 788.12 28.00
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-6 0 -9 8.40 6.40
6 0 9 1.30 6.70
-6 0 -9 8.90 6.00
-6 0 -9 0.10 6.70
-6 0 -9 6.50 5.60
6 0 9 14.20 6.60
-7 0 -9 37.70 15.20
-7 0 -9 15.10 7.60
-7 0 -9 22.10 8.70
7 0 9 14.00 7.80
7 0 9 20.80 9.90
-7 0 -9 31.60 7.40
8 0 9 6.00 6.50
-8 0 -9 -4.80 7.10
-8 0 -9 12.30 7.50
8 0 9 5.40 7.20
-8 0 -9 13.00 6.50
9 0 9 -2.70 6.50
9 0 9 4.80 7.60
-9 0 -9 3.70 6.00
-9 0 -9 9.60 9.20
-9 0 -9 -2.10 8.50
-12 -1 9 -7.70 8.50
-12 -1 9 2.20 5.80
-12 -1 9 -2.80 7.80
-12 -1 9 22.70 9.30
12 -1 -9 13.80 9.10
-12 1 9 -2.40 9.70
12 1 -9 12.40 10.30
-12 1 9 16.10 9.90
-12 1 9 13.90 8.70
-11 -1 9 58.69 16.40
11 -1 -9 59.69 12.90
-11 -1 9 47.00 12.20
-11 -1 9 57.59 10.80
-11 1 9 52.19 12.80
-11 1 9 77.19 15.60
11 1 -9 47.90 10.90
-11 1 9 56.49 11.50
-11 1 9 44.70 13.30
-10 -1 9 63.59 10.80
10 -1 -9 77.19 13.90
-10 -1 9 83.99 15.80
-10 -1 9 68.99 13.50
-10 -1 9 92.39 9.80
-10 -1 9 74.49 17.00
-10 1 9 49.70 13.10
-10 1 9 87.99 11.10
10 1 -9 116.29 20.60
10 1 -9 87.39 17.10
-10 1 9 57.99 11.20
-10 1 9 64.69 13.30
-10 1 9 54.09 12.60
-9 -1 9 37.90 13.10
-9 -1 9 33.50 7.30
9 -1 -9 35.50 10.50
-9 -1 9 50.19 12.00
-9 -1 9 29.30 9.30
9 -1 -9 31.20 10.00
-9 1 9 36.80 13.00
-9 1 9 42.20 10.00
-9 1 9 29.60 8.70
-9 1 9 24.80 8.10
9 1 -9 35.70 11.30
9 1 -9 38.50 10.40
-8 -1 9 158.18 15.60
-8 -1 9 196.78 12.00
-8 -1 9 158.28 17.20
-8 -1 9 172.08 19.30
8 -1 -9 156.88 15.20
-8 -1 9 199.28 17.00
8 1 -9 154.88 15.20
-8 1 9 171.28 14.80
-8 1 9 152.38 15.40
-8 1 9 181.28 16.20
8 1 -9 142.19 15.00
-8 1 9 189.78 18.50
8 1 -9 204.08 18.00
-8 1 9 177.48 14.40
-7 -1 9 731.13 30.80
-7 -1 9 698.53 21.10
7 -1 -9 707.93 28.60
-7 -1 9 752.82 21.80
7 -1 -9 676.63 29.70
7 -1 -9 748.73 29.60
-7 -1 9 699.93 28.40
7 1 -9 741.13 29.70
-7 1 9 712.43 26.90
-7 1 9 693.93 30.70
7 1 -9 711.93 29.70
-7 1 9 761.22 29.60
-7 1 9 688.83 28.60
-7 1 9 723.03 27.60
6 -1 -9 351.56 19.40
6 -1 -9 345.77 18.70
-6 -1 9 312.47 12.80
-6 -1 9 328.77 18.90
6 -1 -9 333.77 19.50
-6 -1 9 299.97 19.70
-6 -1 9 294.17 12.70
-6 1 9 329.67 17.30
-6 1 9 303.37 18.00
6 1 -9 336.57 19.40
6 1 -9 329.67 19.50
-6 1 9 322.47 17.70
-6 1 9 321.07 20.20
6 1 -9 329.37 18.70
-6 1 9 297.37 18.10
5 -1 -9 775.82 27.20
-5 -1 9 754.52 19.90
-5 -1 9 722.23 27.90
-5 -1 9 714.43 19.40
5 -1 -9 735.23 26.10
-5 -1 9 724.53 26.60
-5 -1 9 750.62 26.70
5 -1 -9 757.92 27.90
5 1 -9 720.13 26.40
-5 1 9 780.62 25.80
-5 1 9 736.73 26.40
-5 1 9 700.63 25.20
-5 1 9 725.93 28.00
-5 1 9 749.53 26.80
5 1 -9 749.23 32.20
5 1 -9 687.23 27.00
-4 -1 9 204.28 13.30
-4 -1 9 182.98 13.00
4 -1 -9 204.38 13.00
-4 -1 9 198.98 10.20
4 -1 -9 194.38 13.50
4 -1 -9 203.58 13.40
-4 -1 9 209.38 15.30
4 1 -9 198.58 9.80
4 1 -9 221.88 14.30
-4 1 9 201.78 13.30
4 1 -9 205.98 14.70
-4 1 9 203.28 14.80
4 1 -9 191.78 13.30
-4 1 9 196.08 13.90
-4 1 9 207.78 13.90
-3 -1 9 81.29 12.20
-3 -1 9 85.99 12.30
3 -1 -9 64.39 10.40
3 -1 -9 71.79 10.30
3 -1 -9 97.79 16.50
3 -1 -9 80.09 11.00
-3 -1 9 57.49 9.10
-3 -1 9 61.69 7.30
3 1 -9 49.80 7.90
-3 1 9 56.09 9.50
-3 1 9 52.49 9.40
3 1 -9 57.09 9.20
3 1 -9 44.80 5.60
-3 1 9 35.70 7.70
3 1 -9 69.49 11.30
2 -1 -9 96.79 9.60
-2 -1 9 112.29 9.90
-2 -1 9 90.59 8.70
-2 -1 9 82.19 8.90
-2 -1 9 96.79 10.50
2 -1 -9 82.69 9.20
2 -1 -9 105.19 9.40
2 -1 -9 95.59 9.40
2 1 -9 92.79 9.70
2 1 -9 103.59 8.20
2 1 -9 99.79 10.80
-2 1 9 82.59 9.30
-2 1 9 86.69 9.30
-2 1 9 95.29 9.90
-2 1 9 95.89 10.10
2 1 -9 106.19 9.60
1 -1 -9 361.26 17.40
1 -1 -9 376.16 16.60
1 -1 -9 366.66 17.30
-1 -1 9 385.76 16.80
-1 -1 9 358.26 17.70
1 -1 -9 362.86 16.80
-1 -1 9 368.36 16.50
-1 -1 9 384.86 16.40
1 1 -9 377.36 18.20
-1 1 9 400.06 17.00
-1 1 9 373.66 17.40
1 1 -9 384.76 16.20
1 1 -9 374.06 16.80
1 1 -9 371.56 16.90
-1 1 9 378.06 17.30
-1 1 9 407.16 19.00
0 -1 -9 206.48 12.40
0 -1 -9 170.88 12.90
0 -1 9 184.68 13.00
0 -1 9 176.88 12.00
0 -1 -9 204.98 12.90
0 -1 -9 202.48 13.00
0 -1 9 191.98 12.30
0 -1 9 197.88 14.60
0 1 -9 208.28 13.50
0 1 9 183.68 12.80
0 1 9 206.38 13.30
0 1 -9 173.18 12.00
0 1 9 182.98 11.70
0 1 -9 204.78 13.80
0 1 -9 199.58 13.20
0 1 9 200.88 14.60
1 -1 9 107.49 10.00
-1 -1 -9 112.39 11.70
1 -1 9 121.79 11.30
1 -1 9 118.29 11.80
-1 -1 -9 128.79 10.10
-1 -1 -9 137.29 11.60
-1 -1 -9 126.49 11.20
1 -1 9 118.69 10.30
1 1 9 136.29 13.50
1 1 9 126.99 11.20
-1 1 -9 138.49 11.70
-1 1 -9 138.79 12.50
-1 1 -9 120.19 10.70
1 1 9 123.99 11.20
1 1 9 121.99 9.60
-1 1 -9 140.09 11.50
2 -1 9 163.28 13.00
-2 -1 -9 140.89 12.70
-2 -1 -9 126.89 13.10
2 -1 9 142.99 11.70
-2 -1 -9 127.49 10.20
2 -1 9 118.09 12.50
2 -1 9 146.89 11.80
2 1 9 128.39 14.10
2 1 9 127.19 9.90
2 1 9 129.19 12.00
-2 1 -9 152.78 12.10
2 1 9 128.09 12.10
-2 1 -9 155.08 12.80
-2 1 -9 121.09 11.50
-2 1 -9 128.19 13.20
-3 -1 -9 223.38 17.50
3 -1 9 211.98 16.60
3 -1 9 192.48 14.30
-3 -1 -9 230.48 16.20
-3 -1 -9 206.18 14.30
3 -1 9 192.28 14.40
-3 -1 -9 204.08 14.90
3 -1 9 203.58 14.30
-3 1 -9 230.18 15.30
3 1 9 214.48 17.40
-3 1 -9 216.98 15.10
-3 1 -9 186.48 14.50
3 1 9 216.48 15.20
3 1 9 192.58 15.00
3 1 9 196.08 12.00
-3 1 -9 186.58 16.60
-4 -1 -9 64.49 12.80
4 -1 9 49.00 9.00
4 -1 9 39.10 9.80
4 -1 9 51.99 9.90
4 -1 9 64.19 12.00
-4 -1 -9 62.09 9.20
-4 -1 -9 63.69 13.10
-4 -1 -9 64.59 12.60
4 1 9 51.69 9.90
-4 1 -9 54.49 10.90
-4 1 -9 54.29 9.90
4 1 9 47.60 10.40
-4 1 -9 76.19 15.10
-4 1 -9 48.00 9.10
4 1 9 51.89 11.60
-5 -1 -9 41.90 8.50
-5 -1 -9 45.60 8.90
5 -1 9 53.69 12.90
-5 -1 -9 44.30 10.20
-5 -1 -9 37.50 10.10
5 -1 9 61.09 12.50
5 -1 9 21.50 8.10
5 1 9 38.00 11.70
5 1 9 45.80 12.10
-5 1 -9 30.40 8.50
-5 1 -9 35.50 8.50
5 1 9 54.39 11.90
-5 1 -9 26.40 8.30
-6 -1 -9 38.20 10.00
-6 -1 -9 9.40 8.80
-6 -1 -9 43.70 8.60
-6 -1 -9 27.60 8.10
6 -1 9 37.30 10.50
-6 1 -9 22.50 6.80
-6 1 -9 43.70 12.40
-6 1 -9 28.90 8.60
-6 1 -9 40.40 9.90
6 1 9 38.30 11.90
6 1 9 14.60 7.60
-7 -1 -9 55.69 10.50
7 -1 9 92.89 17.20
-7 -1 -9 60.59 13.00
-7 -1 -9 69.59 8.70
7 -1 9 39.20 11.30
-7 -1 -9 67.49 15.20
-7 1 -9 64.29 12.90
7 1 9 58.59 18.80
-7 1 -9 59.69 13.20
7 1 9 53.89 13.00
7 1 9 49.30 13.20
-8 -1 -9 19.60 9.80
8 -1 9 13.90 7.00
-8 -1 -9 13.40 6.60
-8 -1 -9 11.40 8.40
8 -1 9 7.70 7.40
8 1 9 18.40 9.00
8 1 9 30.80 9.40
-8 1 -9 -3.30 7.70
-8 1 -9 17.20 8.80
-8 1 -9 15.60 7.80
-9 -1 -9 21.70 12.00
9 -1 9 3.80 6.90
9 -1 9 13.00 9.50
-9 -1 -9 8.00 8.10
9 1 9 10.90 11.20
-9 1 -9 5.30 8.70
-9 1 -9 9.70 7.70
9 1 9 8.50 8.50
-12 -2 9 26.30 12.00
12 -2 -9 3.70 10.00
-12 -2 9 9.90 6.00
-12 -2 9 3.90 10.30
-12 2 9 19.30 7.90
12 2 -9 14.60 9.40
-12 2 9 17.30 11.00
-12 2 9 23.30 10.80
11 -2 -9 25.20 8.80
-11 -2 9 12.70 7.20
-11 -2 9 15.00 11.80
-11 -2 9 29.10 10.80
11 2 -9 55.39 15.70
-11 2 9 26.80 9.40
-11 2 9 29.80 10.40
11 2 -9 31.40 12.90
-11 2 9 11.30 9.20
-11 2 9 5.50 8.00
10 -2 -9 59.49 13.20
-10 -2 9 85.29 16.40
-10 -2 9 57.49 7.20
-10 -2 9 53.49 13.60
-10 -2 9 71.39 8.30
10 2 -9 79.39 16.80
-10 2 9 83.29 15.50
-10 2 9 79.79 18.40
-10 2 9 78.19 14.80
-10 2 9 70.69 14.10
10 2 -9 96.09 16.60
-9 -2 9 20.70 7.20
-9 -2 9 31.50 5.40
-9 -2 9 43.70 12.80
-9 -2 9 30.70 10.50
9 -2 -9 30.10 9.70
-9 -2 9 45.70 6.10
9 2 -9 68.39 13.80
-9 2 9 38.70 10.40
-9 2 9 28.30 8.70
-9 2 9 26.40 9.80
-9 2 9 27.90 10.10
9 2 -9 42.40 15.30
-8 -2 9 27.80 5.10
-8 -2 9 20.90 7.30
8 -2 -9 18.70 8.50
8 -2 -9 20.20 7.90
-8 -2 9 27.80 10.90
-8 -2 9 33.70 11.80
8 2 -9 18.90 8.30
8 2 -9 23.90 9.00
-8 2 9 26.20 8.80
-8 2 9 35.50 8.80
8 2 -9 11.50 7.10
-8 2 9 12.90 6.90
-8 2 9 29.90 9.40
-8 2 9 28.60 9.00
-7 -2 9 74.29 10.80
7 -2 -9 106.69 12.50
-7 -2 9 91.89 14.80
7 -2 -9 107.99 15.20
7 -2 -9 111.29 13.70
-7 2 9 107.09 12.40
-7 2 9 113.69 14.30
-7 2 9 79.49 11.80
-7 2 9 101.39 12.90
7 2 -9 92.09 14.50
7 2 -9 128.39 18.00
7 2 -9 102.59 14.50
-7 2 9 94.89 14.60
-6 -2 9 161.68 14.30
-6 -2 9 198.08 15.10
6 -2 -9 208.68 15.10
6 -2 -9 192.58 14.70
-6 -2 9 168.78 15.90
6 2 -9 182.38 15.00
-6 2 9 195.38 16.70
6 2 -9 194.48 15.80
-6 2 9 182.68 14.70
-6 2 9 166.38 14.80
-6 2 9 169.28 14.40
6 2 -9 169.88 15.10
-6 2 9 176.08 14.70
5 -2 -9 132.99 12.50
-5 -2 9 139.59 13.60
-5 -2 9 121.79 11.80
5 -2 -9 150.18 12.30
5 -2 -9 140.29 12.20
-5 -2 9 123.29 11.70
5 2 -9 127.29 12.80
5 2 -9 140.99 13.10
-5 2 9 131.19 12.50
5 2 -9 119.39 11.90
-5 2 9 128.39 12.00
-5 2 9 110.69 12.10
-5 2 9 134.49 12.30
-5 2 9 128.49 13.50
-4 -2 9 182.18 7.50
-4 -2 9 181.88 12.60
4 -2 -9 180.08 13.50
-4 -2 9 193.68 15.10
-4 -2 9 202.28 13.20
4 -2 -9 211.78 13.90
-4 2 9 203.88 15.10
4 2 -9 211.88 15.60
-4 2 9 192.08 13.30
-4 2 9 192.48 14.50
-4 2 9 178.08 13.10
4 2 -9 190.48 13.80
3 -2 -9 242.08 14.10
3 -2 -9 235.68 15.30
-3 -2 9 231.18 13.60
3 -2 -9 237.18 14.40
-3 -2 9 220.38 15.50
3 -2 -9 250.17 14.10
-3 -2 9 237.78 9.90
-3 -2 9 249.48 14.00
3 2 -9 241.28 14.50
3 2 -9 236.98 15.90
-3 2 9 236.58 14.40
-3 2 9 276.67 16.10
-3 2 9 252.27 14.70
-3 2 9 250.57 15.80
3 2 -9 238.68 9.60
3 2 -9 227.18 13.70
-2 -2 9 96.59 7.80
2 -2 -9 76.89 9.00
-2 -2 9 101.09 14.70
2 -2 -9 79.69 8.70
2 -2 -9 88.89 9.10
-2 -2 9 102.29 9.50
2 -2 -9 87.29 9.80
-2 -2 9 85.69 10.80
2 2 -9 93.29 12.00
2 2 -9 85.49 8.80
2 2 -9 85.09 7.40
2 2 -9 90.19 11.00
-2 2 9 82.49 9.30
-2 2 9 115.19 10.90
-2 2 9 81.29 9.50
-2 2 9 98.69 11.00
1 -2 -9 563.04 21.60
-1 -2 9 633.64 21.20
-1 -2 9 588.34 23.70
1 -2 -9 589.44 20.10
1 -2 -9 582.14 21.40
-1 -2 9 551.94 19.10
1 -2 -9 578.64 23.50
-1 2 9 595.84 20.50
1 2 -9 554.04 20.60
1 2 -9 581.94 19.80
-1 2 9 593.74 22.20
1 2 -9 561.14 20.90
-1 2 9 549.85 21.50
1 2 -9 556.94 23.20
-1 2 9 591.54 24.40
0 -2 -9 115.59 9.00
0 -2 -9 130.79 11.90
0 -2 -9 113.09 10.50
0 -2 -9 129.49 11.00
0 -2 9 135.39 10.30
0 -2 9 87.79 11.10
0 -2 9 129.99 12.00
0 2 9 127.49 13.30
0 2 -9 103.49 11.30
0 2 -9 117.29 10.50
0 2 -9 138.79 11.40
0 2 9 121.39 10.90
0 2 -9 114.29 9.90
0 2 9 113.09 10.80
0 2 9 122.89 9.30
1 -2 9 135.19 12.10
-1 -2 -9 156.08 13.60
1 -2 9 150.88 10.90
-1 -2 -9 153.78 9.70
1 -2 9 157.18 13.40
-1 -2 -9 154.18 12.10
1 -2 9 149.59 11.10
-1 -2 -9 139.39 12.30
1 2 9 164.58 12.80
-1 2 -9 164.08 13.60
-1 2 -9 179.08 12.60
-1 2 -9 128.69 12.50
1 2 9 144.89 12.40
1 2 9 139.39 14.30
1 2 9 152.58 9.60
-1 2 -9 143.59 11.10
-2 -2 -9 260.77 16.20
2 -2 9 232.78 16.30
2 -2 9 249.48 14.70
-2 -2 -9 219.78 16.70
2 -2 9 267.87 14.90
-2 -2 -9 261.97 16.20
-2 -2 -9 246.48 12.00
2 -2 9 249.08 16.80
-2 2 -9 233.28 16.30
2 2 9 229.58 18.10
2 2 9 255.77 16.40
2 2 9 257.27 11.70
-2 2 -9 259.77 15.30
-2 2 -9 244.88 15.30
-2 2 -9 238.68 16.90
2 2 9 266.67 16.70
-3 -2 -9 229.38 16.00
-3 -2 -9 211.08 15.80
-3 -2 -9 207.68 11.20
3 -2 9 182.08 16.00
3 -2 9 207.48 16.30
-3 -2 -9 221.88 20.30
3 -2 9 211.18 14.30
3 -2 9 173.08 14.40
3 2 9 215.48 18.60
-3 2 -9 203.38 15.00
3 2 9 208.28 10.70
-3 2 -9 219.78 14.80
3 2 9 187.88 15.40
-3 2 -9 195.08 16.90
-3 2 -9 224.58 16.10
3 2 9 187.98 15.30
4 -2 9 61.39 11.00
-4 -2 -9 47.70 7.70
-4 -2 -9 43.20 9.50
4 -2 9 47.30 11.50
-4 -2 -9 57.69 12.00
-4 -2 -9 33.80 10.30
-4 -2 -9 48.30 7.40
4 -2 9 51.49 11.50
-4 2 -9 46.10 10.80
-4 2 -9 32.40 9.00
-4 2 -9 23.80 9.40
4 2 9 23.60 9.30
4 2 9 52.29 13.70
-4 2 -9 62.79 11.20
5 -2 9 40.30 16.20
-5 -2 -9 38.30 11.00
-5 -2 -9 34.30 6.90
-5 -2 -9 31.10 9.80
-5 -2 -9 37.50 6.60
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-5 2 -9 38.20 10.10
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5 2 9 21.70 8.00
-6 -2 -9 40.70 10.80
6 -2 9 59.19 14.10
-6 -2 -9 40.10 12.60
-6 -2 -9 47.30 7.60
-6 2 -9 39.20 10.40
-6 2 -9 47.80 12.40
6 2 9 24.10 8.40
6 2 9 33.20 11.00
6 2 9 28.50 8.40
-7 -2 -9 33.00 11.70
7 -2 9 20.80 9.80
-7 -2 -9 24.60 6.60
-7 -2 -9 19.00 8.60
-7 -2 -9 39.80 7.10
-7 2 -9 28.40 10.20
7 2 9 39.10 16.40
-7 2 -9 24.40 9.60
-7 2 -9 18.20 8.90
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7 2 9 20.20 9.30
-8 -2 -9 60.49 9.00
8 -2 9 71.09 16.40
8 -2 9 61.79 15.40
-8 -2 -9 96.09 18.60
8 2 9 61.49 15.20
-8 2 -9 54.29 13.60
-8 2 -9 80.89 17.00
8 2 9 79.19 16.80
-8 2 -9 57.99 11.80
8 2 9 68.89 16.40
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9 -2 9 25.20 12.00
-9 -2 -9 7.20 9.10
9 -2 9 6.10 11.70
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11 -3 -9 3.60 7.70
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-11 3 9 21.90 10.50
-11 3 9 28.30 12.00
-11 3 9 13.40 12.50
11 3 -9 36.70 11.50
11 3 -9 24.60 11.10
10 -3 -9 4.80 5.70
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-10 -3 9 -6.50 6.00
10 3 -9 2.00 7.50
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-9 -3 9 55.59 12.60
9 -3 -9 85.49 13.20
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-9 3 9 72.79 14.20
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-9 3 9 32.50 10.60
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8 -3 -9 268.77 18.10
-8 -3 9 286.97 19.70
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-8 3 9 245.58 22.20
8 3 -9 255.27 19.10
8 3 -9 261.47 20.40
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7 -3 -9 634.54 26.60
-7 -3 9 621.94 27.30
-7 -3 9 656.13 28.00
-7 3 9 614.54 26.70
7 3 -9 620.84 28.90
-7 3 9 682.23 28.40
-7 3 9 578.94 28.30
-7 3 9 630.24 30.40
7 3 -9 630.84 27.90
-7 3 9 667.03 31.50
7 3 -9 630.64 28.20
6 -3 -9 1323.67 42.80
6 -3 -9 1392.06 38.90
-6 -3 9 1405.36 42.80
-6 -3 9 1463.15 41.10
-6 -3 9 1423.56 40.50
6 -3 -9 1421.56 39.50
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6 3 -9 1368.36 47.30
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5 -3 -9 193.68 15.50
5 -3 -9 185.38 13.80
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5 -3 -9 229.08 17.10
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4 -3 -9 214.18 14.00
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3 -3 -9 277.47 14.90
3 -3 -9 273.87 17.90
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3 -3 -9 276.47 15.00
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3 -3 -9 262.97 15.30
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3 3 -9 251.87 14.60
3 3 -9 283.97 15.80
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3 3 -9 273.47 17.90
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2 -3 -9 343.37 16.50
2 -3 -9 344.37 16.20
2 -3 -9 347.57 19.70
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2 -3 -9 345.57 17.30
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1 -3 -9 33.00 9.20
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1 -3 -9 22.90 5.80
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1 3 9 117.69 11.80
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7 -3 9 134.89 21.80
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-1 1 19 12.80 11.00
-1 1 19 22.20 11.40
1 1 -19 8.70 8.30
-1 1 19 13.90 7.00
1 1 -19 -0.30 6.90
0 -1 -19 2.70 7.80
0 -1 19 9.70 8.50
0 -1 19 25.50 10.80
0 -1 19 23.00 8.90
0 1 -19 28.30 11.80
0 1 19 9.20 9.20
0 1 19 27.00 9.50
0 1 -19 -0.40 8.80
0 1 19 7.80 8.90
-1 -1 -19 25.10 11.00
1 -1 19 36.70 13.00
1 -1 19 24.40 10.10
1 -1 19 32.90 10.80
-1 1 -19 39.70 12.50
1 1 19 13.70 9.70
1 1 19 26.80 9.10
1 1 19 24.20 11.70
-2 -1 -19 26.40 10.20
2 -1 19 17.80 8.00
2 -1 19 15.30 8.50
2 1 19 22.90 7.60
2 1 19 26.30 12.90
-2 1 -19 23.40 12.00
-7 -2 19 88.29 17.90
7 -2 -19 103.19 19.30
-7 -2 19 112.89 9.10
7 2 -19 87.29 16.80
-7 2 19 74.59 16.80
-7 2 19 66.39 17.10
-7 2 19 76.79 18.90
-6 -2 19 89.39 17.80
-6 -2 19 81.69 15.50
6 -2 -19 65.59 13.90
-6 2 19 60.89 15.30
-6 2 19 95.19 17.90
6 2 -19 71.89 16.50
-6 2 19 73.59 18.00
-5 -2 19 17.00 6.50
-5 -2 19 5.10 8.70
-5 -2 19 5.70 7.20
5 -2 -19 9.90 8.60
-5 2 19 19.20 9.00
5 2 -19 18.90 7.10
5 2 -19 1.80 8.60
-5 2 19 9.90 7.10
-5 2 19 31.00 14.90
-5 2 19 3.40 11.80
5 2 -19 16.30 8.70
4 -2 -19 52.39 12.50
-4 -2 19 77.59 13.50
-4 -2 19 60.69 21.00
-4 -2 19 40.80 11.40
-4 2 19 60.69 15.50
-4 2 19 51.29 16.30
4 2 -19 37.90 9.20
-4 2 19 44.70 12.30
4 2 -19 24.60 9.60
4 2 -19 21.00 9.10
-4 2 19 46.80 12.70
-3 -2 19 40.50 12.20
3 -2 -19 46.00 13.10
-3 -2 19 38.10 10.10
-3 -2 19 44.20 10.30
-3 2 19 51.89 12.80
-3 2 19 17.60 12.70
-3 2 19 28.10 10.10
-3 2 19 32.90 11.00
3 2 -19 24.10 10.50
2 -2 -19 11.80 8.30
-2 -2 19 13.30 6.90
-2 -2 19 12.60 7.50
-2 -2 19 11.50 9.90
-2 2 19 13.00 7.50
-2 2 19 -5.80 7.20
-2 2 19 17.80 9.20
-2 2 19 11.40 12.70
2 2 -19 18.30 8.70
2 2 -19 7.60 8.00
-1 -2 19 14.30 7.60
-1 -2 19 24.00 8.70
-1 -2 19 16.70 9.20
-1 2 19 4.00 6.70
1 2 -19 21.30 9.10
-1 2 19 1.40 9.90
-1 2 19 8.70 8.70
-1 2 19 7.00 7.50
1 2 -19 38.20 14.30
0 -2 -19 14.90 8.60
0 -2 19 10.80 9.20
0 2 19 3.90 8.60
0 2 19 -2.70 10.10
0 2 19 26.90 7.60
0 2 -19 4.90 9.60
1 -2 19 27.40 8.70
1 -2 19 8.00 7.50
-1 -2 -19 19.90 11.80
1 -2 19 22.60 13.50
1 2 19 6.30 10.00
1 2 19 21.50 8.20
-1 2 -19 11.90 7.90
1 2 19 18.00 12.50
-6 -3 19 4.70 7.10
6 -3 -19 -0.80 7.80
6 3 -19 -2.90 6.60
-6 3 19 8.50 8.50
-6 3 19 -9.60 11.00
5 -3 -19 1.40 6.70
-5 -3 19 17.90 9.80
-5 -3 19 9.00 9.00
-5 3 19 1.40 6.20
-5 3 19 -18.60 10.00
-5 3 19 6.30 8.50
5 3 -19 -0.40 8.20
4 -3 -19 25.90 9.30
-4 -3 19 49.60 14.20
-4 -3 19 39.10 11.90
-4 3 19 46.00 13.10
-4 3 19 52.69 16.50
-4 3 19 36.20 10.90
4 3 -19 58.29 13.80
3 -3 -19 34.00 12.30
-3 -3 19 47.60 9.70
-3 -3 19 19.70 10.70
-3 -3 19 15.00 8.50
-3 3 19 55.19 12.60
3 3 -19 24.90 10.70
3 3 -19 24.00 14.50
-3 3 19 24.70 8.70
-3 3 19 49.10 20.60
-2 -3 19 48.00 11.10
2 -3 -19 32.50 11.30
-2 -3 19 35.80 11.10
-2 3 19 32.10 9.30
-2 3 19 3.70 11.80
-2 3 19 42.20 13.60
2 3 -19 24.70 9.20
-1 -3 19 65.39 12.40
-1 -3 19 39.30 13.90
1 3 -19 24.70 10.80
-1 3 19 8.20 12.10
-1 3 19 39.90 9.70
-1 3 19 34.10 10.00
0 -3 19 51.29 11.80
0 -3 -19 49.30 14.30
0 -3 19 47.20 13.90
0 3 19 63.19 12.10
0 3 19 56.19 18.20
0 3 19 25.60 12.10
-6 0 20 2.80 6.70
6 0 -20 5.80 8.80
-6 0 20 14.90 11.00
-6 0 20 21.80 9.50
5 0 -20 38.10 13.50
-5 0 20 81.89 17.80
-5 0 20 44.90 14.70
-5 0 20 58.59 12.90
-4 0 20 61.49 16.50
4 0 -20 64.69 19.80
-4 0 20 52.49 15.20
-4 0 20 34.10 10.60
3 0 -20 46.90 15.70
-3 0 20 45.90 12.30
-3 0 20 52.89 12.40
-3 0 20 53.69 11.80
-2 0 20 6.60 8.60
-2 0 20 5.00 6.50
2 0 -20 0.60 7.70
-2 0 20 11.80 7.40
-1 0 20 4.30 8.40
-1 0 20 6.40 6.90
1 0 -20 -2.70 8.80
-1 0 20 -0.30 8.50
0 0 20 14.10 14.50
0 0 20 13.90 10.10
0 0 20 8.80 6.00
0 0 -20 9.50 8.50
6 -1 -20 49.20 13.20
-6 -1 20 79.69 16.00
-6 -1 20 67.39 12.70
-6 -1 20 42.60 11.80
-6 1 20 77.19 14.60
-6 1 20 44.60 15.70
-6 1 20 94.29 19.40
6 1 -20 63.69 16.10
-5 -1 20 93.29 18.60
-5 -1 20 58.29 12.40
5 -1 -20 70.59 16.80
-5 -1 20 73.69 14.60
-5 1 20 58.99 16.60
5 1 -20 56.59 12.40
-4 -1 20 71.09 12.90
4 -1 -20 67.59 16.20
-4 -1 20 87.49 15.40
-4 -1 20 94.69 18.00
-4 1 20 58.49 16.40
4 1 -20 80.69 17.80
-4 1 20 81.59 15.70
-4 1 20 80.29 16.60
-3 -1 20 13.40 15.20
3 -1 -20 19.90 10.80
-3 -1 20 21.20 9.40
-3 1 20 15.70 10.20
-3 1 20 0.50 9.40
-3 1 20 23.10 10.40
3 1 -20 10.50 8.50
-2 -1 20 59.69 17.70
-2 -1 20 61.79 14.30
-2 -1 20 53.89 12.60
2 -1 -20 30.90 9.90
-2 1 20 73.69 15.50
2 1 -20 38.30 13.10
-2 1 20 50.69 12.50
1 -1 -20 -0.50 10.10
-1 -1 20 16.30 7.20
-1 -1 20 1.10 8.40
1 1 -20 18.90 8.70
-1 1 20 26.20 8.70
-1 1 20 16.50 10.70
-1 1 20 29.00 12.10
0 -1 -20 23.50 10.80
0 -1 20 27.80 11.00
0 -1 20 22.40 11.50
0 1 20 2.60 9.50
0 1 -20 23.00 9.20
0 1 20 32.40 9.90
0 1 20 11.00 9.40
-5 -2 20 65.19 15.80
-5 -2 20 15.90 11.90
5 -2 -20 46.30 13.90
-5 2 20 61.09 15.80
5 2 -20 40.10 12.20
-5 2 20 25.50 14.20
-4 -2 20 21.20 9.30
-4 -2 20 1.20 8.40
-4 -2 20 21.40 6.70
4 -2 -20 12.00 10.40
-4 2 20 7.70 9.30
-4 2 20 19.10 8.20
4 2 -20 8.20 7.50
-4 2 20 0.40 12.10
-3 -2 20 28.70 10.60
-3 -2 20 6.60 7.30
-3 -2 20 42.00 10.90
3 -2 -20 18.60 10.60
3 2 -20 14.60 10.70
-3 2 20 15.90 8.60
-3 2 20 30.40 10.50
-3 2 20 11.00 11.90
2 -2 -20 35.20 13.40
-2 -2 20 45.90 16.00
-2 -2 20 38.20 9.30
-2 -2 20 19.50 9.40
-2 2 20 31.80 9.20
-2 2 20 18.70 9.30
-2 2 20 10.90 13.40
2 2 -20 22.00 8.60
-1 -2 20 8.60 13.70
-1 -2 20 35.80 8.30
1 -2 -20 20.60 11.00
-1 -2 20 16.90 9.80
1 2 -20 11.10 9.80
-1 2 20 31.20 10.10
-1 2 20 22.90 13.10
-1 2 20 13.90 10.00
-3 0 21 18.50 10.00
-3 0 21 16.40 7.70
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 7195
_shelx_res_file
;
TITL HAR3_RT_0m_a.res in P2(1)
shelx.res
created by SHELXL-2019/3 at 22:30:20 on 05-Oct-2024
CELL 0.71073 9.3141 6.7593 15.3574 90.000 105.163 90.000
ZERR 2.00 0.0003 0.0002 0.0005 0.000 0.001 0.000
LATT -1
SYMM - X, 1/2 + Y, - Z
SFAC C H N O
UNIT 50 34 2 6
MERG 2
FMAP 2
PLAN 20
SIZE 0.270 0.310 0.420
ACTA
BOND $H
EQIV $1 x,y,z
HTAB C14 O2_$1
EQIV $2 -x+2,+y-1/2,-z+1
HTAB C10 O2_$2
CONF
LIST 4
L.S. 20
TEMP 11.65
WGHT 0.050300 0.140600
FVAR 1.97361
O1 4 0.619953 0.485759 0.731669 11.00000 0.06425 0.03657 =
0.05150 -0.00868 0.03412 -0.01137
O2 4 0.844085 0.373790 0.480871 11.00000 0.05740 0.03960 =
0.03743 -0.00565 0.02241 -0.00670
O3 4 0.744856 0.090429 0.414471 11.00000 0.07126 0.05354 =
0.05193 -0.01913 0.03054 -0.01641
N1 3 1.096557 0.815123 -0.004093 11.00000 0.09689 0.06997 =
0.05910 0.02279 0.03807 0.01555
C20 1 0.531443 0.669224 0.840870 11.00000 0.05127 0.03897 =
0.03840 -0.00146 0.02510 -0.00671
C25 1 0.401221 0.774379 0.829835 11.00000 0.04637 0.05268 =
0.04517 -0.00160 0.01043 -0.00262
AFIX 43
H25 2 0.314701 0.729814 0.789327 11.00000 -1.20000
AFIX 0
C24 1 0.398147 0.946612 0.878791 11.00000 0.06015 0.04830 =
0.06032 0.00539 0.02496 0.01321
AFIX 43
H24 2 0.309367 1.015313 0.871917 11.00000 -1.20000
AFIX 0
C23 1 0.525876 1.015045 0.937127 11.00000 0.08175 0.03970 =
0.04159 -0.00553 0.02897 -0.00512
AFIX 43
H23 2 0.524380 1.130395 0.969887 11.00000 -1.20000
AFIX 0
C22 1 0.656207 0.912063 0.946894 11.00000 0.05839 0.05827 =
0.04830 -0.00554 0.00927 -0.01516
AFIX 43
H22 2 0.743250 0.959386 0.985945 11.00000 -1.20000
AFIX 0
C21 1 0.659892 0.740151 0.899822 11.00000 0.04289 0.05254 =
0.06083 -0.00121 0.01928 -0.00147
AFIX 43
H21 2 0.748828 0.671363 0.907589 11.00000 -1.20000
AFIX 0
C19 1 0.531548 0.473374 0.794649 11.00000 0.06941 0.04142 =
0.05866 -0.00782 0.03963 -0.01039
AFIX 23
H19A 2 0.571340 0.372032 0.839136 11.00000 -1.20000
H19B 2 0.430467 0.436973 0.763393 11.00000 -1.20000
AFIX 0
C15 1 0.620418 0.322016 0.678836 11.00000 0.04165 0.03318 =
0.03757 -0.00290 0.01351 -0.00220
C14 1 0.689445 0.344406 0.609724 11.00000 0.04108 0.03204 =
0.03698 0.00096 0.01302 -0.00257
AFIX 43
H14 2 0.733653 0.464269 0.602097 11.00000 -1.20000
AFIX 0
C13 1 0.692476 0.187408 0.551842 11.00000 0.03600 0.03747 =
0.03100 0.00004 0.00864 0.00044
C18 1 0.626738 0.007603 0.562944 11.00000 0.04661 0.03587 =
0.04133 -0.00702 0.01131 -0.00424
AFIX 43
H18 2 0.627027 -0.096681 0.523488 11.00000 -1.20000
AFIX 0
C17 1 0.561320 -0.014105 0.632956 11.00000 0.05450 0.03639 =
0.05323 -0.00167 0.01813 -0.01256
AFIX 43
H17 2 0.519366 -0.135115 0.641378 11.00000 -1.20000
AFIX 0
C16 1 0.556770 0.140756 0.691092 11.00000 0.05166 0.04329 =
0.04223 -0.00094 0.02099 -0.00912
AFIX 43
H16 2 0.511664 0.124155 0.737942 11.00000 -1.20000
AFIX 0
C12 1 0.761082 0.205101 0.475431 11.00000 0.04159 0.03942 =
0.03548 -0.00251 0.01101 -0.00099
C1 1 0.903329 0.419821 0.408163 11.00000 0.04224 0.03797 =
0.03285 -0.00537 0.01379 -0.00496
C10 1 0.996840 0.283954 0.379675 11.00000 0.04698 0.03399 =
0.03948 0.00348 0.01231 0.00202
AFIX 43
H10 2 1.020892 0.163273 0.408940 11.00000 -1.20000
AFIX 0
C9 1 1.051112 0.333545 0.308319 11.00000 0.04246 0.03416 =
0.03856 -0.00374 0.01449 0.00374
AFIX 43
H9 2 1.112080 0.244941 0.288451 11.00000 -1.20000
AFIX 0
C8 1 1.016173 0.517623 0.264015 11.00000 0.03384 0.03468 =
0.03219 -0.00334 0.00760 -0.00087
C3 1 0.928432 0.656325 0.297381 11.00000 0.03716 0.03035 =
0.03394 -0.00631 0.00722 -0.00002
C2 1 0.872187 0.600645 0.371010 11.00000 0.04364 0.03620 =
0.03794 -0.00795 0.01398 0.00068
AFIX 43
H2 2 0.814018 0.688432 0.393638 11.00000 -1.20000
AFIX 0
C7 1 1.064124 0.566414 0.186744 11.00000 0.04230 0.03847 =
0.03818 -0.00324 0.01322 0.00165
AFIX 43
H7 2 1.121836 0.477536 0.164345 11.00000 -1.20000
AFIX 0
C4 1 0.897801 0.842263 0.254463 11.00000 0.05040 0.03189 =
0.04457 -0.00434 0.01430 0.00426
AFIX 43
H4 2 0.845363 0.936274 0.277969 11.00000 -1.20000
AFIX 0
C5 1 0.943332 0.886721 0.179539 11.00000 0.05418 0.03162 =
0.04232 0.00404 0.00820 0.00224
AFIX 43
H5 2 0.920636 1.008990 0.151554 11.00000 -1.20000
AFIX 0
C6 1 1.025340 0.745791 0.144566 11.00000 0.04497 0.04114 =
0.03440 0.00121 0.00964 -0.00490
C11 1 1.066781 0.786139 0.061988 11.00000 0.05826 0.04432 =
0.04687 0.00829 0.01486 0.00273
HKLF 4
REM HAR3_RT_0m_a.res in P2(1)
REM wR2 = 0.1119, GooF = S = 1.113, Restrained GooF = 1.113 for all data
REM R1 = 0.0486 for 4314 Fo > 4sig(Fo) and 0.0557 for all 4790 data
REM 262 parameters refined using 1 restraints
END
WGHT 0.0503 0.1408
REM Highest difference peak 0.184, deepest hole -0.263, 1-sigma level 0.038
Q1 1 0.8740 0.7220 0.2521 11.00000 0.05 0.18
Q2 1 0.9486 0.5785 0.2676 11.00000 0.05 0.17
Q3 1 0.6355 -0.0124 0.6194 11.00000 0.05 0.16
Q4 1 0.6383 0.7826 0.9481 11.00000 0.05 0.16
Q5 1 0.5858 0.6869 0.8908 11.00000 0.05 0.16
Q6 1 0.9481 0.7569 0.2865 11.00000 0.05 0.16
Q7 1 0.9750 0.8718 0.2338 11.00000 0.05 0.15
Q8 1 0.9929 0.5275 0.2141 11.00000 0.05 0.15
Q9 1 1.0008 0.6326 0.1489 11.00000 0.05 0.14
Q10 1 0.9067 0.8350 0.2077 11.00000 0.05 0.14
Q11 1 0.9949 0.2946 0.3319 11.00000 0.05 0.14
Q12 1 0.9834 0.8073 0.1581 11.00000 0.05 0.14
Q13 1 0.5821 0.7483 0.8476 11.00000 0.05 0.14
Q14 1 0.8942 0.6264 0.3330 11.00000 0.05 0.14
Q15 1 0.6197 0.3444 0.6289 11.00000 0.05 0.14
Q16 1 0.7058 0.2236 0.5068 11.00000 0.05 0.14
Q17 1 0.9347 0.6498 0.3490 11.00000 0.05 0.14
Q18 1 0.9443 0.5307 0.4102 11.00000 0.05 0.14
Q19 1 1.0694 0.4484 0.3026 11.00000 0.05 0.14
Q20 1 1.0311 0.7658 0.1019 11.00000 0.05 0.13
;
_shelx_res_checksum 64586
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.6200(2) 0.4858(3) 0.73167(12) 0.0472(5) Uani d 1 . .
O O2 0.8441(2) 0.3738(3) 0.48087(11) 0.0429(4) Uani d 1 . .
O O3 0.7449(2) 0.0904(3) 0.41447(13) 0.0562(5) Uani d 1 . .
N N1 1.0966(4) 0.8151(5) -0.00409(19) 0.0720(8) Uani d 1 . .
C C20 0.5314(3) 0.6692(4) 0.84087(16) 0.0404(5) Uani d 1 . .
C C25 0.4012(3) 0.7744(5) 0.82984(18) 0.0484(6) Uani d 1 . .
H H25 0.314701 0.729814 0.789327 0.058 Uiso calc 1 . .
C C24 0.3981(3) 0.9466(5) 0.8788(2) 0.0545(7) Uani d 1 . .
H H24 0.309367 1.015313 0.871917 0.065 Uiso calc 1 . .
C C23 0.5259(4) 1.0150(5) 0.93713(17) 0.0519(7) Uani d 1 . .
H H23 0.524380 1.130395 0.969887 0.062 Uiso calc 1 . .
C C22 0.6562(3) 0.9121(5) 0.94689(19) 0.0559(7) Uani d 1 . .
H H22 0.743250 0.959386 0.985945 0.067 Uiso calc 1 . .
C C21 0.6599(3) 0.7402(5) 0.8998(2) 0.0510(7) Uani d 1 . .
H H21 0.748828 0.671363 0.907589 0.061 Uiso calc 1 . .
C C19 0.5315(3) 0.4734(4) 0.7946(2) 0.0522(7) Uani d 1 . .
H H19A 0.571340 0.372032 0.839136 0.063 Uiso calc 1 . .
H H19B 0.430467 0.436973 0.763393 0.063 Uiso calc 1 . .
C C15 0.6204(3) 0.3220(4) 0.67884(16) 0.0369(5) Uani d 1 . .
C C14 0.6894(3) 0.3444(4) 0.60972(16) 0.0362(5) Uani d 1 . .
H H14 0.733653 0.464269 0.602097 0.043 Uiso calc 1 . .
C C13 0.6925(2) 0.1874(4) 0.55184(15) 0.0348(5) Uani d 1 . .
C C18 0.6267(3) 0.0076(4) 0.56294(16) 0.0413(5) Uani d 1 . .
H H18 0.627027 -0.096681 0.523488 0.050 Uiso calc 1 . .
C C17 0.5613(3) -0.0141(4) 0.63296(18) 0.0473(6) Uani d 1 . .
H H17 0.519366 -0.135115 0.641378 0.057 Uiso calc 1 . .
C C16 0.5568(3) 0.1408(4) 0.69109(18) 0.0441(6) Uani d 1 . .
H H16 0.511664 0.124155 0.737942 0.053 Uiso calc 1 . .
C C12 0.7611(3) 0.2051(4) 0.47543(16) 0.0387(5) Uani d 1 . .
C C1 0.9033(3) 0.4198(4) 0.40816(15) 0.0369(5) Uani d 1 . .
C C10 0.9968(3) 0.2840(4) 0.37968(16) 0.0400(5) Uani d 1 . .
H H10 1.020892 0.163273 0.408940 0.048 Uiso calc 1 . .
C C9 1.0511(3) 0.3335(4) 0.30832(16) 0.0377(5) Uani d 1 . .
H H9 1.112080 0.244941 0.288451 0.045 Uiso calc 1 . .
C C8 1.0162(2) 0.5176(4) 0.26402(14) 0.0338(5) Uani d 1 . .
C C3 0.9284(2) 0.6563(3) 0.29738(15) 0.0342(5) Uani d 1 . .
C C2 0.8722(3) 0.6006(4) 0.37101(16) 0.0386(5) Uani d 1 . .
H H2 0.814018 0.688432 0.393638 0.046 Uiso calc 1 . .
C C7 1.0641(3) 0.5664(4) 0.18674(16) 0.0391(5) Uani d 1 . .
H H7 1.121836 0.477536 0.164345 0.047 Uiso calc 1 . .
C C4 0.8978(3) 0.8423(4) 0.25446(17) 0.0419(5) Uani d 1 . .
H H4 0.845363 0.936274 0.277969 0.050 Uiso calc 1 . .
C C5 0.9433(3) 0.8867(4) 0.17954(17) 0.0435(6) Uani d 1 . .
H H5 0.920636 1.008990 0.151554 0.052 Uiso calc 1 . .
C C6 1.0253(3) 0.7458(4) 0.14457(16) 0.0403(5) Uani d 1 . .
C C11 1.0668(3) 0.7861(4) 0.06199(19) 0.0496(6) 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
O1 0.0643(11) 0.0366(10) 0.0515(10) -0.0114(8) 0.0341(9) -0.0087(8)
O2 0.0574(10) 0.0396(10) 0.0374(9) -0.0067(8) 0.0224(8) -0.0056(7)
O3 0.0713(13) 0.0535(12) 0.0519(11) -0.0164(10) 0.0305(10) -0.0191(10)
N1 0.097(2) 0.070(2) 0.0591(15) 0.0155(17) 0.0381(15) 0.0228(14)
C20 0.0513(14) 0.0390(13) 0.0384(12) -0.0067(11) 0.0251(10) -0.0015(10)
C25 0.0464(14) 0.0527(17) 0.0452(14) -0.0026(12) 0.0104(11) -0.0016(12)
C24 0.0602(17) 0.0483(17) 0.0603(17) 0.0132(13) 0.0250(14) 0.0054(13)
C23 0.082(2) 0.0397(14) 0.0416(13) -0.0051(14) 0.0290(13) -0.0055(11)
C22 0.0584(17) 0.0583(18) 0.0483(15) -0.0152(15) 0.0093(13) -0.0055(13)
C21 0.0429(13) 0.0525(17) 0.0608(16) -0.0015(12) 0.0193(12) -0.0012(13)
C19 0.0694(18) 0.0414(16) 0.0587(16) -0.0104(13) 0.0396(14) -0.0078(12)
C15 0.0416(12) 0.0332(12) 0.0376(11) -0.0022(9) 0.0135(10) -0.0029(9)
C14 0.0411(12) 0.0320(12) 0.0370(11) -0.0026(9) 0.0130(9) 0.0010(9)
C13 0.0360(11) 0.0375(13) 0.0310(10) 0.0004(9) 0.0086(8) 0.0000(9)
C18 0.0466(13) 0.0359(13) 0.0413(12) -0.0042(11) 0.0113(10) -0.0070(10)
C17 0.0545(14) 0.0364(14) 0.0532(14) -0.0126(12) 0.0181(12) -0.0017(11)
C16 0.0517(14) 0.0433(15) 0.0422(13) -0.0091(11) 0.0210(11) -0.0009(10)
C12 0.0416(12) 0.0394(13) 0.0355(11) -0.0010(10) 0.0110(9) -0.0025(10)
C1 0.0422(12) 0.0380(13) 0.0329(11) -0.0050(10) 0.0138(9) -0.0054(9)
C10 0.0470(13) 0.0340(12) 0.0395(12) 0.0020(10) 0.0123(10) 0.0035(10)
C9 0.0425(12) 0.0342(12) 0.0386(11) 0.0037(10) 0.0145(10) -0.0037(9)
C8 0.0338(10) 0.0347(12) 0.0322(10) -0.0009(9) 0.0076(8) -0.0033(9)
C3 0.0372(11) 0.0304(11) 0.0339(11) 0.0000(9) 0.0072(9) -0.0063(9)
C2 0.0436(13) 0.0362(13) 0.0379(11) 0.0007(10) 0.0140(10) -0.0079(10)
C7 0.0423(12) 0.0385(13) 0.0382(11) 0.0017(10) 0.0132(10) -0.0032(10)
C4 0.0504(13) 0.0319(13) 0.0446(13) 0.0043(10) 0.0143(11) -0.0043(10)
C5 0.0542(14) 0.0316(13) 0.0423(12) 0.0022(11) 0.0082(11) 0.0040(10)
C6 0.0450(13) 0.0411(14) 0.0344(11) -0.0049(11) 0.0096(10) 0.0012(10)
C11 0.0583(16) 0.0443(15) 0.0469(14) 0.0027(12) 0.0149(12) 0.0083(12)
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
C15 O1 C19 . . 116.41(19) ?
C12 O2 C1 . . 118.01(18) ?
C25 C20 C21 . . 119.0(3) ?
C25 C20 C19 . . 120.4(3) ?
C21 C20 C19 . . 120.5(3) ?
C20 C25 C24 . . 120.5(3) ?
C20 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C23 C24 C25 . . 120.0(3) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C23 C22 . . 119.5(3) ?
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
C23 C22 C21 . . 121.0(3) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
C22 C21 C20 . . 120.1(3) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
O1 C19 C20 . . 109.9(2) ?
O1 C19 H19A . . 109.7 ?
C20 C19 H19A . . 109.7 ?
O1 C19 H19B . . 109.7 ?
C20 C19 H19B . . 109.7 ?
H19A C19 H19B . . 108.2 ?
O1 C15 C14 . . 116.0(2) ?
O1 C15 C16 . . 124.1(2) ?
C14 C15 C16 . . 119.9(2) ?
C15 C14 C13 . . 119.9(2) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C13 C18 . . 120.4(2) ?
C14 C13 C12 . . 122.0(2) ?
C18 C13 C12 . . 117.6(2) ?
C17 C18 C13 . . 119.2(2) ?
C17 C18 H18 . . 120.4 ?
C13 C18 H18 . . 120.4 ?
C18 C17 C16 . . 121.2(2) ?
C18 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
C17 C16 C15 . . 119.4(2) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
O3 C12 O2 . 1 122.9(2) ?
O3 C12 O2 . . 122.9(2) ?
O3 C12 C13 . . 125.2(2) ?
O2 C12 C13 1 . 111.91(19) ?
O2 C12 C13 . . 111.91(19) ?
C2 C1 O2 . 1 116.9(2) ?
C2 C1 O2 . . 116.9(2) ?
C2 C1 C10 . . 122.7(2) ?
O2 C1 C10 1 . 120.3(2) ?
O2 C1 C10 . . 120.3(2) ?
C9 C10 C1 . . 118.5(2) ?
C9 C10 H10 . . 120.7 ?
C1 C10 H10 . . 120.7 ?
C10 C9 C8 . . 121.1(2) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C7 C8 C9 . . 121.7(2) ?
C7 C8 C3 . . 119.1(2) ?
C9 C8 C3 . . 119.2(2) ?
C4 C3 C2 . . 122.5(2) ?
C4 C3 C8 . . 118.8(2) ?
C2 C3 C8 . . 118.6(2) ?
C1 C2 C3 . . 119.7(2) ?
C1 C2 H2 . . 120.1 ?
C3 C2 H2 . . 120.1 ?
C6 C7 C8 . . 119.9(2) ?
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C5 C4 C3 . . 121.4(2) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 119.5(2) ?
C4 C5 H5 . . 120.3 ?
C6 C5 H5 . . 120.3 ?
C7 C6 C5 . . 121.1(2) ?
C7 C6 C11 . . 118.8(2) ?
C5 C6 C11 . . 120.1(2) ?
N1 C11 C6 . . 178.3(3) ?
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 C15 . 1.373(3) ?
O1 C19 . 1.427(3) ?
O2 C12 . 1.368(3) ?
O2 C1 . 1.404(3) ?
O3 C12 . 1.194(3) ?
N1 C11 . 1.137(4) ?
C20 C25 . 1.378(4) ?
C20 C21 . 1.384(4) ?
C20 C19 . 1.502(4) ?
C25 C24 . 1.390(4) ?
C25 H25 . 0.9300 ?
C24 C23 . 1.369(4) ?
C24 H24 . 0.9300 ?
C23 C22 . 1.373(4) ?
C23 H23 . 0.9300 ?
C22 C21 . 1.374(4) ?
C22 H22 . 0.9300 ?
C21 H21 . 0.9300 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C15 C14 . 1.386(3) ?
C15 C16 . 1.395(4) ?
C14 C13 . 1.389(3) ?
C14 H14 . 0.9300 ?
C13 C18 . 1.391(4) ?
C13 C12 . 1.481(3) ?
C18 C17 . 1.375(3) ?
C18 H18 . 0.9300 ?
C17 C16 . 1.384(4) ?
C17 H17 . 0.9300 ?
C16 H16 . 0.9300 ?
C1 C2 . 1.348(4) ?
C1 C10 . 1.412(3) ?
C10 C9 . 1.363(3) ?
C10 H10 . 0.9300 ?
C9 C8 . 1.415(3) ?
C9 H9 . 0.9300 ?
C8 C7 . 1.412(3) ?
C8 C3 . 1.424(3) ?
C3 C4 . 1.413(3) ?
C3 C2 . 1.416(3) ?
C2 H2 . 0.9300 ?
C7 C6 . 1.378(4) ?
C7 H7 . 0.9300 ?
C4 C5 . 1.360(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.412(4) ?
C5 H5 . 0.9300 ?
C6 C11 . 1.445(4) ?
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
C10 H10 O2 2_746 0.93 2.68 3.579(3) 163.9 yes
C16 H16 Cg4 1_545 0.93 2.97 3.711(3) 138 y
C23 H23 Cg4 2_655 0.93 2.76 3.611(3) 153 y
C24 H24 Cg2 2_656 0.93 2.98 3.858(3) 159 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C21 C20 C25 C24 . . . . -1.5(4) ?
C19 C20 C25 C24 . . . . 174.2(2) ?
C20 C25 C24 C23 . . . . 1.3(4) ?
C25 C24 C23 C22 . . . . -0.2(4) ?
C24 C23 C22 C21 . . . . -0.8(4) ?
C23 C22 C21 C20 . . . . 0.6(4) ?
C25 C20 C21 C22 . . . . 0.5(4) ?
C19 C20 C21 C22 . . . . -175.1(2) ?
C15 O1 C19 C20 . . . . -174.8(2) ?
C25 C20 C19 O1 . . . . 116.3(3) ?
C21 C20 C19 O1 . . . . -68.1(3) ?
C19 O1 C15 C14 . . . . 171.5(2) ?
C19 O1 C15 C16 . . . . -8.5(4) ?
O1 C15 C14 C13 . . . . -178.7(2) ?
C16 C15 C14 C13 . . . . 1.2(3) ?
C15 C14 C13 C18 . . . . -0.1(3) ?
C15 C14 C13 C12 . . . . 178.3(2) ?
C14 C13 C18 C17 . . . . -1.3(4) ?
C12 C13 C18 C17 . . . . -179.7(2) ?
C13 C18 C17 C16 . . . . 1.5(4) ?
C18 C17 C16 C15 . . . . -0.4(4) ?
O1 C15 C16 C17 . . . . 178.9(2) ?
C14 C15 C16 C17 . . . . -1.0(4) ?
O2 O2 C12 O3 1 . . . 0.00(4) ?
C1 O2 C12 O3 . . . . 4.7(4) ?
C1 O2 C12 O2 . . . 1 0E1(10) ?
O2 O2 C12 C13 1 . . . 0.00(7) ?
C1 O2 C12 C13 . . . . -173.7(2) ?
C14 C13 C12 O3 . . . . -166.0(3) ?
C18 C13 C12 O3 . . . . 12.5(4) ?
C14 C13 C12 O2 . . . 1 12.4(3) ?
C18 C13 C12 O2 . . . 1 -169.2(2) ?
C14 C13 C12 O2 . . . . 12.4(3) ?
C18 C13 C12 O2 . . . . -169.2(2) ?
O2 O2 C1 C2 1 . . . 0.0(4) ?
C12 O2 C1 C2 . . . . 125.9(2) ?
C12 O2 C1 O2 . . . 1 0E1(10) ?
O2 O2 C1 C10 1 . . . 0.0(4) ?
C12 O2 C1 C10 . . . . -57.1(3) ?
C2 C1 C10 C9 . . . . -3.8(4) ?
O2 C1 C10 C9 1 . . . 179.5(2) ?
O2 C1 C10 C9 . . . . 179.5(2) ?
C1 C10 C9 C8 . . . . 0.6(4) ?
C10 C9 C8 C7 . . . . -176.2(2) ?
C10 C9 C8 C3 . . . . 2.9(3) ?
C7 C8 C3 C4 . . . . -2.8(3) ?
C9 C8 C3 C4 . . . . 178.1(2) ?
C7 C8 C3 C2 . . . . 175.6(2) ?
C9 C8 C3 C2 . . . . -3.4(3) ?
O2 C1 C2 C3 1 . . . -179.9(2) ?
O2 C1 C2 C3 . . . . -179.9(2) ?
C10 C1 C2 C3 . . . . 3.2(4) ?
C4 C3 C2 C1 . . . . 178.9(2) ?
C8 C3 C2 C1 . . . . 0.5(3) ?
C9 C8 C7 C6 . . . . 178.8(2) ?
C3 C8 C7 C6 . . . . -0.3(3) ?
C2 C3 C4 C5 . . . . -174.8(2) ?
C8 C3 C4 C5 . . . . 3.6(3) ?
C3 C4 C5 C6 . . . . -1.2(4) ?
C8 C7 C6 C5 . . . . 2.8(4) ?
C8 C7 C6 C11 . . . . -175.6(2) ?
C4 C5 C6 C7 . . . . -2.1(4) ?
C4 C5 C6 C11 . . . . 176.3(2) ?