#------------------------------------------------------------------------------
#$Date: 2022-09-23 03:06:10 +0100 (Fri, 23 Sep 2022) $
#$Revision: 278103 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244174.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_2244174
loop_
_publ_author_name
'Naeem, Marilyn'
'Bauer, Barbara E.'
'Chadeayne, Andrew R.'
'Golen, James A.'
'Manke, David R.'
_publ_section_title
;
The methanol and ethanol solvates of
4-glutarato-N,N-diisopropyltryptamine
;
_journal_coeditor_code ZN2023
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989022009094
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac 'C21 H30 N2 O4, C H4 O'
_chemical_formula_moiety 'C21 H30 N2 O4, C H4 O'
_chemical_formula_sum 'C22 H34 N2 O5'
_chemical_formula_weight 406.51
_chemical_name_systematic
'5-[(3-{2-[Bis(propan-2-yl)azaniumyl]ethyl}-1H-indol-4-yl)oxy]-5-oxopentanoate methanol monosolvate'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha 90
_cell_angle_beta 92.484(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.9531(5)
_cell_length_b 13.4224(7)
_cell_length_c 21.2015(11)
_cell_measurement_reflns_used 9859
_cell_measurement_temperature 297(2)
_cell_measurement_theta_max 25.58
_cell_measurement_theta_min 2.98
_cell_volume 2261.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 297.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker D8 Venture CMOS'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0386
_diffrn_reflns_av_unetI/netI 0.0144
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 61210
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.705
_diffrn_reflns_theta_min 2.979
_diffrn_source_current 30.0
_diffrn_source_power 1.5
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.084
_exptl_absorpt_correction_T_max 0.7453
_exptl_absorpt_correction_T_min 0.7178
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.194
_exptl_crystal_description block
_exptl_crystal_F_000 880
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.20
_refine_diff_density_max 0.463
_refine_diff_density_min -0.393
_refine_ls_extinction_coef 0.0049(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.034
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 279
_refine_ls_number_reflns 4304
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.034
_refine_ls_R_factor_all 0.0616
_refine_ls_R_factor_gt 0.0498
_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^)+(0.0677P)^2^+1.0658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1318
_refine_ls_wR_factor_ref 0.1433
_reflns_number_gt 3531
_reflns_number_total 4304
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zn2023sup1.cif
_cod_data_source_block I
_cod_database_code 2244174
_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 0.982
_shelx_estimated_absorpt_t_max 0.983
_shelx_hkl_file
;
2 0 0 3125.79 80.19
2 0 0 3093.59 79.59
-3 0 0 827.52 15.90
3 0 0 841.12 15.80
3 0 0 841.32 15.90
-3 0 0 825.82 15.70
-3 0 0 836.32 15.40
3 0 0 842.42 15.60
3 0 0 820.72 15.90
-3 0 0 842.62 15.60
-3 0 0 842.22 16.50
-4 0 0 441.26 9.40
4 0 0 443.26 9.70
-4 0 0 447.16 9.40
-4 0 0 450.55 9.60
-4 0 0 448.66 9.90
4 0 0 455.35 9.70
4 0 0 427.46 9.30
4 0 0 433.96 9.90
-4 0 0 436.06 9.60
5 0 0 5.80 2.10
5 0 0 7.00 2.00
-5 0 0 9.10 1.70
-5 0 0 6.80 1.90
5 0 0 7.50 2.10
5 0 0 7.40 2.10
-5 0 0 9.60 1.90
-5 0 0 7.30 2.00
-5 0 0 7.90 2.20
6 0 0 130.99 5.50
6 0 0 145.39 6.30
6 0 0 132.79 5.20
-6 0 0 119.39 6.60
6 0 0 127.69 5.60
-6 0 0 120.29 5.40
-6 0 0 136.59 4.80
-6 0 0 126.39 5.40
-6 0 0 127.69 4.40
-7 0 0 51.59 4.60
7 0 0 53.39 5.00
7 0 0 53.29 4.30
7 0 0 48.20 4.60
-7 0 0 53.99 4.60
-7 0 0 49.30 3.80
-7 0 0 55.89 3.50
7 0 0 53.59 4.70
8 0 0 4.50 2.90
-8 0 0 3.60 2.90
8 0 0 1.10 2.70
8 0 0 5.90 2.80
-8 0 0 3.80 2.90
-8 0 0 4.50 2.00
8 0 0 4.20 2.80
-8 0 0 3.50 2.70
-8 0 0 5.10 2.80
9 0 0 16.30 3.60
9 0 0 13.50 3.40
-9 0 0 16.20 3.70
9 0 0 9.20 3.40
-9 0 0 16.70 3.20
9 0 0 23.60 4.10
-9 0 0 17.70 3.70
-9 0 0 9.70 3.00
-9 0 0 21.20 3.70
1 1 0 46.70 1.50
-1 1 0 47.60 1.50
-2 -1 0 1054.39 18.90
-2 -1 0 1071.39 19.00
2 -1 0 1064.79 18.80
2 -1 0 1039.80 19.10
2 -1 0 1064.79 18.90
2 -1 0 1017.60 19.20
-2 -1 0 1063.59 18.70
2 -1 0 1043.50 18.90
-2 -1 0 1005.90 18.80
2 1 0 1072.79 20.30
2 1 0 1046.90 18.70
-2 1 0 1053.39 18.70
-2 1 0 1049.70 19.50
-2 1 0 1048.60 19.10
2 1 0 1010.20 18.80
-2 1 0 1056.09 18.90
-2 1 0 1058.49 18.80
2 1 0 1052.49 18.90
3 -1 0 347.87 7.50
-3 -1 0 333.97 7.40
3 -1 0 344.87 7.20
-3 -1 0 337.47 7.20
-3 -1 0 329.07 6.80
-3 -1 0 341.77 7.60
3 -1 0 343.17 7.20
-3 -1 0 329.67 7.60
3 -1 0 332.37 7.60
-3 1 0 346.47 7.50
3 1 0 351.06 7.50
3 1 0 343.77 7.40
3 1 0 327.47 7.40
-3 1 0 343.87 7.20
-3 1 0 343.17 7.70
3 1 0 336.57 7.20
-3 1 0 347.47 7.30
-3 1 0 349.96 7.40
-4 -1 0 34.70 2.20
-4 -1 0 31.20 2.30
-4 -1 0 29.30 2.70
4 -1 0 27.60 2.40
4 -1 0 32.20 2.90
4 -1 0 35.50 3.20
-4 -1 0 34.60 3.00
-4 -1 0 30.40 2.80
-4 1 0 32.10 2.80
4 1 0 30.10 2.90
-4 1 0 30.00 2.60
4 1 0 30.80 2.40
-4 1 0 33.70 2.50
4 1 0 37.30 3.10
-4 1 0 36.40 2.70
4 1 0 31.00 2.90
-4 1 0 35.70 3.20
5 -1 0 62.09 3.80
-5 -1 0 63.19 3.70
-5 -1 0 54.99 3.10
-5 -1 0 60.09 3.60
5 -1 0 62.39 3.70
5 -1 0 57.19 3.20
-5 -1 0 59.89 3.70
-5 -1 0 63.49 2.80
5 -1 0 59.79 3.60
-5 1 0 56.49 3.00
5 1 0 55.09 3.70
-5 1 0 58.29 3.10
-5 1 0 62.99 3.70
5 1 0 60.39 3.30
-5 1 0 59.19 3.70
-5 1 0 59.89 3.50
5 1 0 57.59 3.50
5 1 0 59.99 3.80
6 -1 0 -0.60 2.00
6 -1 0 4.30 2.20
-6 -1 0 2.60 2.20
6 -1 0 -1.50 2.10
-6 -1 0 -0.10 1.70
-6 -1 0 3.10 2.10
6 -1 0 1.20 2.00
-6 -1 0 0.20 2.20
-6 -1 0 0.30 1.40
6 1 0 0.10 2.00
-6 1 0 -0.80 2.00
-6 1 0 2.60 2.10
-6 1 0 -0.40 1.70
-6 1 0 -0.50 2.40
-6 1 0 -1.10 1.60
6 1 0 2.10 2.20
6 1 0 -1.10 2.00
6 1 0 0.20 2.00
-7 -1 0 106.19 4.70
7 -1 0 92.79 5.80
7 -1 0 99.09 4.80
-7 -1 0 106.59 5.60
-7 -1 0 107.89 5.40
-7 -1 0 96.19 4.20
-7 -1 0 94.69 5.30
7 -1 0 77.49 7.80
7 -1 0 95.99 5.30
7 1 0 98.59 5.70
7 1 0 94.09 5.40
-7 1 0 97.09 5.60
7 1 0 97.19 5.40
-7 1 0 98.59 5.30
7 1 0 94.79 5.10
-7 1 0 98.79 5.30
-7 1 0 90.69 4.40
8 -1 0 16.60 3.50
-8 -1 0 17.20 3.20
-8 -1 0 12.30 2.20
8 -1 0 13.00 3.30
8 -1 0 15.80 3.30
8 -1 0 19.10 3.40
-8 -1 0 12.60 3.10
-8 -1 0 15.00 5.00
-8 -1 0 12.20 3.30
-8 1 0 15.40 3.30
8 1 0 15.70 3.50
-8 1 0 20.70 3.60
8 1 0 15.00 3.10
-8 1 0 16.50 2.70
-8 1 0 17.30 3.40
8 1 0 17.50 3.30
8 1 0 15.50 3.10
9 -1 0 2.50 3.10
-9 -1 0 -1.30 2.70
-9 -1 0 2.90 2.60
9 -1 0 3.20 2.80
-9 -1 0 1.40 2.00
9 -1 0 5.20 3.40
-9 -1 0 4.60 3.20
-9 -1 0 0.10 2.60
9 -1 0 -0.80 2.90
-9 1 0 4.10 3.10
-9 1 0 1.20 2.90
-9 1 0 2.40 2.30
9 1 0 -0.20 2.90
9 1 0 6.30 3.20
9 1 0 3.80 3.00
-9 1 0 4.80 3.10
9 1 0 0.90 2.90
-9 1 0 4.10 2.90
0 -2 0 0.50 0.50
0 -2 0 0.30 0.40
0 -2 0 0.00 0.40
1 -2 0 3798.32 82.59
-1 -2 0 3641.64 81.09
1 2 0 3716.93 81.49
-1 2 0 3662.83 81.49
-2 -2 0 4528.95 106.49
2 -2 0 4476.75 106.39
2 2 0 4462.55 105.69
-2 2 0 4429.56 106.09
3 -2 0 783.62 14.80
-3 -2 0 796.82 14.70
3 -2 0 766.62 15.00
3 -2 0 802.12 15.40
-3 -2 0 802.32 16.80
3 -2 0 784.02 15.00
-3 -2 0 785.02 15.00
-3 -2 0 807.12 15.00
3 -2 0 779.72 15.20
-3 2 0 784.02 15.00
3 2 0 779.12 15.00
-3 2 0 781.32 15.00
-3 2 0 765.32 15.00
-3 2 0 792.22 15.30
3 2 0 803.72 15.00
3 2 0 794.52 14.80
3 2 0 788.42 15.00
-3 2 0 785.72 14.80
-4 -2 0 284.17 6.50
4 -2 0 270.87 7.10
4 -2 0 274.17 6.90
-4 -2 0 264.07 6.80
4 -2 0 291.27 6.80
4 -2 0 277.37 6.90
4 -2 0 277.27 6.70
-4 -2 0 274.97 6.00
-4 -2 0 281.07 7.00
-4 -2 0 279.37 7.00
4 2 0 273.67 6.60
4 2 0 274.27 6.90
4 2 0 285.97 7.10
-4 2 0 267.67 6.60
-4 2 0 277.17 7.20
-4 2 0 269.07 6.80
4 2 0 280.27 6.90
-4 2 0 276.27 6.90
-4 2 0 280.37 6.70
-5 -2 0 287.67 7.60
5 -2 0 288.97 7.20
-5 -2 0 287.57 7.70
-5 -2 0 293.97 7.20
-5 -2 0 279.67 6.50
5 -2 0 311.27 7.70
5 -2 0 297.17 8.00
-5 -2 0 279.17 7.50
5 2 0 282.17 7.60
-5 2 0 286.87 7.20
-5 2 0 289.57 7.60
5 2 0 296.37 7.70
-5 2 0 295.37 7.60
5 2 0 295.27 7.30
-5 2 0 283.97 7.90
-5 2 0 308.17 7.40
5 2 0 284.07 7.60
6 -2 0 129.29 5.40
6 -2 0 132.29 5.50
-6 -2 0 125.69 5.40
-6 -2 0 122.99 4.60
-6 -2 0 126.89 5.30
-6 -2 0 124.49 4.10
6 -2 0 108.19 5.10
-6 -2 0 119.69 5.30
6 -2 0 122.59 4.80
-6 2 0 123.39 5.20
6 2 0 125.79 4.90
-6 2 0 128.79 5.60
6 2 0 142.59 8.60
6 2 0 122.39 5.30
6 2 0 124.29 5.60
-6 2 0 129.99 4.90
-6 2 0 124.29 4.80
-6 2 0 128.49 5.30
-7 -2 0 67.09 5.00
-7 -2 0 60.39 4.70
7 -2 0 63.59 5.90
7 -2 0 65.49 4.20
7 -2 0 65.19 4.80
-7 -2 0 69.09 4.80
-7 -2 0 60.09 3.40
-7 -2 0 65.19 4.30
7 2 0 55.79 4.90
-7 2 0 65.99 4.10
7 2 0 60.69 4.60
-7 2 0 58.19 4.60
-7 2 0 66.19 4.90
-7 2 0 68.29 5.10
7 2 0 67.69 5.00
7 2 0 65.89 4.90
8 -2 0 25.20 3.70
8 -2 0 33.90 4.10
8 -2 0 34.20 3.60
-8 -2 0 25.10 2.50
-8 -2 0 34.90 3.90
-8 -2 0 32.80 4.00
-8 -2 0 33.00 3.80
8 2 0 34.20 3.90
-8 2 0 36.90 4.10
-8 2 0 34.10 3.90
-8 2 0 34.60 4.20
8 2 0 19.90 3.50
-8 2 0 30.40 4.00
8 2 0 29.40 3.70
8 2 0 40.90 4.20
-9 -2 0 2.10 2.70
-9 -2 0 6.70 2.90
9 -2 0 2.70 2.80
-9 -2 0 3.40 1.90
-9 -2 0 4.00 2.90
9 -2 0 0.70 3.00
9 -2 0 0.40 4.70
9 -2 0 2.20 2.70
-9 -2 0 13.50 3.40
-9 2 0 0.20 2.80
-9 2 0 -1.40 2.50
-9 2 0 4.70 3.20
9 2 0 12.00 4.30
9 2 0 2.90 3.00
-9 2 0 0.40 2.20
9 2 0 3.50 3.10
9 2 0 0.10 3.20
0 -3 0 -0.10 0.10
-1 -3 0 811.72 14.10
1 -3 0 805.12 14.40
-1 -3 0 807.12 14.60
-1 -3 0 909.01 14.50
1 -3 0 793.62 14.60
1 -3 0 819.92 15.00
1 -3 0 812.92 14.60
1 -3 0 812.52 14.60
-1 -3 0 800.82 14.40
-1 -3 0 814.12 14.60
-1 3 0 808.52 14.90
-1 3 0 814.72 14.60
1 3 0 829.82 14.40
-1 3 0 787.72 14.50
1 3 0 798.22 14.60
1 3 0 783.52 14.60
-1 3 0 787.02 14.60
-1 3 0 815.92 14.50
1 3 0 797.62 14.10
1 3 0 819.92 14.50
-1 3 0 797.82 14.60
2 -3 0 319.57 6.70
2 -3 0 319.77 6.50
-2 -3 0 326.87 6.70
-2 -3 0 314.77 6.10
2 -3 0 312.37 6.90
2 -3 0 325.57 6.90
-2 -3 0 318.07 6.40
-2 -3 0 326.57 6.50
2 -3 0 320.17 6.70
-2 -3 0 308.37 6.60
2 3 0 319.97 6.40
2 3 0 315.47 6.70
-2 3 0 315.87 6.90
-2 3 0 319.77 6.80
2 3 0 312.37 6.50
-2 3 0 312.77 7.30
-2 3 0 323.87 6.60
2 3 0 320.17 6.80
-2 3 0 310.57 7.00
-3 -3 0 55.09 2.70
-3 -3 0 57.99 3.00
3 -3 0 51.89 3.00
3 -3 0 61.79 2.60
-3 -3 0 57.39 2.60
3 -3 0 53.39 2.90
3 -3 0 48.60 3.10
3 -3 0 53.09 3.00
-3 -3 0 51.89 2.80
-3 3 0 51.59 2.80
3 3 0 51.69 2.80
-3 3 0 59.09 3.20
3 3 0 56.19 2.80
3 3 0 57.19 2.90
3 3 0 55.69 2.60
-3 3 0 51.49 2.80
-3 3 0 50.49 3.00
-3 3 0 57.89 2.60
-4 -3 0 14.50 2.00
4 -3 0 8.60 1.70
-4 -3 0 10.70 1.80
4 -3 0 11.10 2.00
4 -3 0 11.50 1.90
4 -3 0 10.50 2.00
4 -3 0 10.60 1.90
-4 -3 0 11.40 1.80
-4 3 0 7.50 1.80
-4 3 0 10.60 1.90
4 3 0 13.80 1.90
4 3 0 11.80 2.00
4 3 0 12.20 1.90
-4 3 0 10.60 2.10
4 3 0 11.30 1.80
-4 3 0 9.90 1.80
-4 3 0 10.60 1.80
-5 -3 0 4.00 1.90
5 -3 0 2.90 2.00
-5 -3 0 2.90 1.70
5 -3 0 4.80 2.00
5 -3 0 7.00 2.10
5 -3 0 3.80 2.00
-5 -3 0 4.50 1.80
-5 -3 0 6.70 2.10
-5 -3 0 5.80 2.10
5 -3 0 8.30 2.00
-5 3 0 3.20 1.80
-5 3 0 5.30 1.80
-5 3 0 6.90 1.90
-5 3 0 5.60 2.30
5 3 0 5.20 2.00
5 3 0 3.20 1.90
-5 3 0 5.60 2.00
5 3 0 5.00 2.00
5 3 0 4.30 2.10
-6 -3 0 44.30 3.20
-6 -3 0 42.80 2.70
-6 -3 0 40.00 3.80
-6 -3 0 41.70 3.80
6 -3 0 48.50 4.10
6 -3 0 45.00 3.40
-6 -3 0 42.60 4.00
6 -3 0 53.19 4.30
6 3 0 43.00 4.20
-6 3 0 50.09 4.00
-6 3 0 49.40 3.40
-6 3 0 44.90 3.90
6 3 0 47.10 3.50
6 3 0 40.20 4.20
6 3 0 49.10 4.20
-6 3 0 51.79 3.70
-6 3 0 47.10 3.90
-7 -3 0 12.90 4.50
-7 -3 0 8.10 2.60
-7 -3 0 9.70 2.80
7 -3 0 8.80 3.00
-7 -3 0 10.60 2.70
7 -3 0 9.90 3.00
7 -3 0 10.80 2.80
-7 -3 0 6.60 1.70
7 3 0 9.30 2.70
7 3 0 12.60 3.20
-7 3 0 16.00 3.10
7 3 0 5.70 2.80
-7 3 0 10.60 2.70
7 3 0 11.30 2.90
-7 3 0 11.20 2.60
-7 3 0 6.00 2.70
-8 -3 0 4.90 1.80
-8 -3 0 1.10 2.60
8 -3 0 3.30 2.80
8 -3 0 5.40 2.90
-8 -3 0 1.00 2.60
8 -3 0 1.90 2.70
-8 -3 0 4.80 2.90
8 3 0 6.10 3.20
-8 3 0 4.20 2.70
-8 3 0 5.10 3.00
8 3 0 3.20 2.90
-8 3 0 2.40 2.90
8 3 0 -2.20 2.70
-8 3 0 2.30 2.40
8 3 0 8.00 2.90
9 -3 0 3.30 2.90
-9 -3 0 7.00 3.20
9 -3 0 -2.60 2.80
-9 -3 0 5.80 2.80
-9 -3 0 0.70 2.70
9 -3 0 5.00 3.40
-9 -3 0 5.10 4.20
-9 -3 0 3.10 1.80
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9 3 0 0.60 2.90
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0 -4 0 155.08 3.60
0 -4 0 157.58 3.30
0 -4 0 150.08 3.50
0 -4 0 156.18 3.90
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1 -4 0 2684.83 72.79
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2 -4 0 27.00 2.10
2 -4 0 30.70 2.20
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2 -4 0 27.40 2.20
2 -4 0 29.00 1.90
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2 -5 0 635.14 12.80
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3 -5 0 34.20 2.70
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4 -5 0 84.89 4.00
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5 -5 0 90.19 4.70
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6 -5 0 2.60 2.40
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0 -6 0 1737.23 30.80
0 -6 0 1763.32 31.40
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3 -6 0 433.16 9.90
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3 -6 0 432.36 9.00
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4 -6 0 43.30 2.70
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0 -7 0 -2.20 0.90
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0 -8 0 141.89 4.20
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2 -8 0 664.13 13.00
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5 -2 -8 22.10 2.30
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-5 -2 8 21.60 2.40
-5 -2 8 20.50 2.10
-5 -2 8 21.50 2.20
5 -2 -8 20.00 2.50
-5 -2 8 19.20 2.30
5 2 -8 19.70 2.80
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5 2 -8 17.60 2.40
5 2 -8 23.60 2.60
-5 2 8 17.90 2.40
-5 2 8 20.00 2.10
-5 2 8 17.80 2.50
5 2 -8 20.80 1.50
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5 2 -8 21.20 2.30
-4 -2 8 269.97 6.70
4 -2 -8 270.17 6.80
-4 -2 8 268.97 6.20
4 -2 -8 275.47 7.20
4 -2 -8 269.07 7.50
4 -2 -8 271.17 7.20
4 -2 -8 271.87 6.70
-4 -2 8 271.27 6.20
-4 2 8 275.67 7.20
-4 2 8 267.57 6.80
4 2 -8 269.77 7.40
-4 2 8 270.97 6.70
4 2 -8 264.57 5.40
-4 2 8 268.07 7.10
4 2 -8 274.87 6.80
-4 2 8 262.07 6.60
4 2 -8 274.27 6.60
4 2 -8 280.67 6.80
3 -2 -8 57.89 3.00
-3 -2 8 57.79 2.70
3 -2 -8 60.59 3.10
3 -2 -8 60.19 3.20
-3 -2 8 57.99 2.30
3 -2 -8 62.79 3.40
-3 -2 8 67.29 2.80
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3 -2 -8 61.19 2.90
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-3 2 8 64.29 2.80
-3 2 8 59.69 2.90
-3 2 8 61.19 3.20
3 2 -8 56.19 2.80
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3 2 -8 58.59 2.60
3 2 -8 57.89 2.00
-2 -2 8 53.49 1.70
2 -2 -8 51.19 2.80
2 -2 -8 55.19 3.00
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2 -2 -8 53.89 2.90
2 -2 -8 51.79 2.60
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2 -2 -8 57.39 3.00
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2 2 -8 54.39 2.20
2 2 -8 50.69 2.30
2 2 -8 51.19 2.30
2 2 -8 51.69 2.10
-1 -2 8 1736.63 29.70
1 -2 -8 1636.14 30.50
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1 -2 -8 1662.33 30.50
1 -2 -8 1669.73 30.30
1 -2 -8 1695.03 30.50
1 -2 -8 1673.33 30.30
1 2 -8 1758.62 29.70
1 2 -8 1732.73 29.60
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1 2 -8 1713.03 29.60
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0 -2 8 120.09 2.90
0 -2 -8 115.19 3.80
0 -2 -8 111.79 3.80
0 -2 -8 116.39 3.60
0 -2 8 123.19 3.10
0 -2 -8 108.99 3.70
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0 2 -8 125.39 2.90
0 2 -8 121.89 2.90
0 2 -8 123.49 2.80
0 2 -8 122.69 2.80
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0 2 8 117.79 3.80
0 2 8 123.59 3.50
1 -2 8 2661.03 46.80
-1 -2 -8 2627.84 46.40
1 2 8 2556.24 46.40
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2 -2 8 173.98 3.90
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2 -2 8 167.18 5.30
-2 -2 -8 161.18 4.80
-2 -2 -8 173.98 5.10
2 -2 8 172.38 4.40
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2 -2 8 172.88 4.40
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2 2 8 170.58 5.00
2 2 8 171.48 4.60
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2 2 8 168.68 5.00
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-3 -2 -8 48.50 3.10
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3 -2 8 53.69 3.40
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3 -2 8 55.29 2.50
3 -2 8 49.60 2.80
3 -2 8 51.89 2.80
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3 2 8 53.29 2.80
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3 2 8 57.69 3.30
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3 2 8 50.39 3.30
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3 2 8 51.49 3.30
4 -2 8 372.26 8.70
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4 -2 8 367.86 9.40
4 -2 8 362.36 8.60
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4 -2 8 371.66 8.10
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-5 -2 -8 62.39 4.30
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5 -2 8 59.69 4.20
5 -2 8 54.29 3.30
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5 -2 8 54.09 3.60
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-6 -2 -8 8.40 4.60
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6 -2 8 9.90 2.60
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6 2 8 11.30 2.70
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7 -2 8 24.10 3.00
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8 -2 8 1.50 2.80
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8 -2 8 1.90 2.60
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8 -2 8 2.20 2.60
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8 -3 -8 0.50 2.80
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8 -3 -8 2.10 3.10
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5 -3 -8 112.19 5.20
5 -3 -8 105.29 4.50
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4 -3 -8 36.30 3.50
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4 -3 -8 33.30 2.90
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4 3 -8 33.10 3.20
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3 -3 -8 190.78 5.40
3 -3 -8 190.68 5.60
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3 -3 -8 189.88 5.60
3 -3 -8 189.38 5.30
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3 -3 -8 192.28 5.30
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3 3 -8 188.78 4.70
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2 -3 -8 22.90 2.20
2 -3 -8 22.10 2.20
2 -3 -8 19.20 2.10
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2 -3 -8 19.70 2.00
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1 -3 -8 92.69 3.70
1 -3 -8 90.29 3.20
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1 -3 -8 91.59 3.70
1 -3 -8 88.19 3.50
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0 -3 -8 218.78 5.60
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1 -4 8 40.80 2.80
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6 -1 9 7.70 2.80
6 -1 9 9.30 2.50
6 -1 9 9.00 2.90
-6 -1 -9 8.60 2.60
-6 -1 -9 4.20 2.70
-6 -1 -9 7.70 2.60
-6 1 -9 5.50 3.20
6 1 9 4.20 2.50
6 1 9 7.30 2.80
-6 1 -9 5.30 2.70
-6 1 -9 6.70 2.60
-6 1 -9 6.10 2.50
6 1 9 6.60 2.70
-6 1 -9 5.30 2.30
-7 -1 -9 5.30 3.00
7 -1 9 6.70 2.70
-7 -1 -9 6.90 2.70
-7 -1 -9 4.40 2.70
-7 -1 -9 6.10 2.40
-7 -1 -9 7.10 3.20
7 -1 9 2.80 2.80
7 -1 9 3.70 3.30
7 1 9 2.30 2.90
-7 1 -9 7.20 3.30
7 1 9 6.50 2.90
7 1 9 7.80 2.90
-7 1 -9 6.10 2.70
7 1 9 8.40 2.90
-7 1 -9 4.30 2.60
-7 1 -9 9.60 3.00
-7 1 -9 5.80 2.70
-8 -1 -9 3.70 2.60
8 -1 9 -1.90 2.50
-8 -1 -9 1.70 2.70
8 -1 9 2.50 2.90
-8 -1 -9 -3.10 2.30
8 -1 9 -0.80 2.80
-8 -1 -9 -2.30 2.90
-8 -1 -9 -1.20 2.90
8 -1 9 1.80 3.00
-8 1 -9 10.60 3.00
8 1 9 0.00 2.70
-8 1 -9 -4.30 2.40
8 1 9 2.80 2.90
8 1 9 -3.40 2.80
8 1 9 2.40 2.80
-8 1 -9 0.60 2.50
-8 1 -9 2.10 3.00
-8 1 -9 -0.80 2.50
9 -2 -9 3.40 3.10
9 -2 -9 -2.60 2.90
-9 -2 9 2.60 2.50
-9 -2 9 3.40 3.00
-9 -2 9 4.90 2.70
-9 -2 9 0.50 1.20
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9 2 -9 6.50 3.10
-9 2 9 0.10 2.80
9 2 -9 -2.00 3.00
-9 2 9 1.10 2.80
9 2 -9 -0.40 3.10
-8 -2 9 -3.60 2.20
-8 -2 9 -1.10 2.20
8 -2 -9 -0.30 3.00
-8 -2 9 0.50 1.10
8 -2 -9 7.00 2.90
-8 -2 9 -1.40 1.60
8 -2 -9 0.50 2.20
8 -2 -9 2.40 3.00
-8 -2 9 1.80 2.60
8 -2 -9 0.20 3.10
-8 2 9 -3.20 2.40
-8 2 9 0.40 2.70
-8 2 9 0.20 1.90
8 2 -9 -1.60 3.50
8 2 -9 1.10 2.50
8 2 -9 3.30 2.60
8 2 -9 -0.20 2.80
7 -2 -9 2.00 2.00
7 -2 -9 7.30 2.90
-7 -2 9 2.30 1.00
7 -2 -9 1.80 2.70
-7 -2 9 2.20 2.20
-7 -2 9 2.90 2.10
7 -2 -9 0.60 2.60
-7 -2 9 3.10 2.30
7 2 -9 -0.10 2.70
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-7 2 9 1.60 1.80
-7 2 9 8.20 2.60
7 2 -9 -2.20 3.00
-7 2 9 3.10 2.50
7 2 -9 3.40 2.60
-7 2 9 -0.80 2.10
-7 2 9 2.50 1.90
-6 -2 9 114.89 5.10
-6 -2 9 104.89 3.00
-6 -2 9 101.29 4.80
6 -2 -9 109.19 4.60
6 -2 -9 111.49 5.40
-6 -2 9 104.49 4.40
6 -2 -9 109.49 4.90
6 -2 -9 103.79 5.20
-6 -2 9 103.29 4.40
6 2 -9 105.99 4.60
-6 2 9 103.39 4.80
-6 2 9 107.69 4.70
-6 2 9 109.09 4.30
-6 2 9 110.89 5.30
6 2 -9 96.19 5.50
-6 2 9 106.79 5.30
6 2 -9 112.49 5.20
-5 -2 9 173.08 4.90
5 -2 -9 179.38 5.60
-5 -2 9 178.68 5.00
5 -2 -9 177.18 6.00
-5 -2 9 163.58 5.40
5 -2 -9 168.98 6.00
5 -2 -9 169.68 5.30
-5 -2 9 162.38 5.50
5 -2 -9 170.18 6.30
5 2 -9 180.58 5.30
-5 2 9 166.28 5.20
5 2 -9 162.28 7.20
-5 2 9 172.08 5.80
-5 2 9 172.38 6.00
5 2 -9 173.48 5.70
5 2 -9 155.18 4.30
-5 2 9 164.68 5.30
5 2 -9 168.68 5.60
4 -2 -9 22.90 2.70
-4 -2 9 28.20 2.60
-4 -2 9 29.20 3.70
-4 -2 9 30.90 2.20
4 -2 -9 32.80 3.20
4 -2 -9 33.40 3.00
4 -2 -9 26.30 2.70
4 -2 -9 30.60 3.10
-4 -2 9 31.80 2.30
4 2 -9 30.80 2.80
-4 2 9 32.00 2.90
-4 2 9 31.50 2.80
-4 2 9 29.00 2.50
4 2 -9 29.60 2.60
4 2 -9 26.60 1.50
4 2 -9 28.10 2.70
-4 2 9 32.30 3.20
-4 2 9 34.20 2.60
-3 -2 9 53.19 2.60
-3 -2 9 49.40 2.60
3 -2 -9 52.09 3.10
3 -2 -9 51.89 3.00
-3 -2 9 50.39 2.20
3 -2 -9 48.50 3.20
3 -2 -9 53.89 3.00
3 -2 -9 51.59 3.20
-3 -2 9 51.89 2.10
3 2 -9 51.29 2.50
-3 2 9 50.39 2.80
-3 2 9 51.59 2.90
-3 2 9 53.09 3.20
-3 2 9 51.19 3.00
-3 2 9 50.99 2.80
3 2 -9 51.49 2.70
3 2 -9 52.99 2.50
-2 -2 9 81.89 2.20
2 -2 -9 88.79 3.60
-2 -2 9 84.29 2.80
2 -2 -9 77.29 3.30
-2 -2 9 83.09 2.80
2 -2 -9 79.69 3.50
2 -2 -9 82.39 3.20
2 -2 -9 87.19 3.50
-2 -2 9 79.49 2.20
-2 2 9 88.69 3.10
2 2 -9 82.09 2.70
2 2 -9 77.79 2.90
2 2 -9 81.69 2.80
-2 2 9 83.89 3.40
-2 2 9 86.29 3.20
2 2 -9 86.69 2.90
-2 2 9 79.29 3.40
2 2 -9 78.99 2.70
-2 2 9 82.69 3.40
1 -2 -9 417.36 8.80
-1 -2 9 416.46 8.00
1 -2 -9 409.76 8.60
1 -2 -9 409.26 8.90
1 -2 -9 397.66 8.50
1 -2 -9 400.96 8.80
-1 -2 9 412.16 8.00
1 2 -9 421.16 8.30
-1 2 9 388.06 9.50
-1 2 9 397.16 8.70
-1 2 9 413.16 8.50
-1 2 9 413.16 8.50
1 2 -9 418.16 8.00
1 2 -9 423.16 8.00
1 2 -9 421.96 7.90
0 -2 -9 180.98 4.70
0 -2 -9 172.78 4.90
0 -2 -9 187.88 5.20
0 -2 -9 170.38 4.80
0 -2 9 184.88 4.10
0 -2 9 183.48 4.20
0 2 9 177.28 4.90
0 2 -9 184.38 3.90
0 2 -9 188.18 4.10
0 2 9 177.78 4.90
0 2 -9 181.08 5.30
0 2 9 172.38 4.50
0 2 9 175.38 4.60
0 2 -9 189.78 5.10
0 2 -9 183.48 3.90
-1 -2 -9 12.60 1.70
-1 -2 -9 8.50 1.80
1 -2 9 12.00 1.30
1 -2 9 11.80 2.00
-1 -2 -9 12.40 1.80
1 -2 9 12.20 1.30
1 -2 9 14.60 1.00
-1 -2 -9 13.30 1.70
1 -2 9 14.60 1.00
-1 2 -9 12.80 1.30
-1 2 -9 14.70 2.00
1 2 9 14.60 1.80
1 2 9 13.30 1.80
-1 2 -9 12.00 1.30
-1 2 -9 13.90 1.40
1 2 9 11.50 1.80
-2 -2 -9 649.64 13.00
2 -2 9 644.24 13.60
2 -2 9 649.14 12.60
-2 -2 -9 664.83 13.30
2 -2 9 664.43 12.10
-2 -2 -9 652.63 13.50
-2 -2 -9 649.43 13.20
2 -2 9 644.44 12.60
2 2 9 687.13 13.30
2 2 9 648.74 13.20
2 2 9 648.94 12.90
-2 2 -9 654.63 12.60
-2 2 -9 673.93 12.50
-2 2 -9 650.93 12.60
2 2 9 647.14 13.40
-2 2 -9 673.43 13.80
3 -2 9 6.90 1.60
-3 -2 -9 9.40 1.90
3 -2 9 8.50 1.40
-3 -2 -9 6.10 1.90
3 -2 9 6.10 2.00
3 -2 9 12.20 1.80
-3 -2 -9 9.00 1.90
-3 -2 -9 6.70 1.70
3 2 9 8.20 1.90
-3 2 -9 5.70 1.60
-3 2 -9 9.80 1.70
-3 2 -9 5.30 2.10
3 2 9 7.60 1.90
3 2 9 13.10 2.20
3 2 9 7.40 1.70
-3 2 -9 9.10 1.70
-4 -2 -9 32.10 2.90
-4 -2 -9 32.20 3.10
-4 -2 -9 33.10 3.40
4 -2 9 34.60 2.50
4 -2 9 31.50 3.40
4 -2 9 36.00 3.10
4 -2 9 31.40 2.90
-4 -2 -9 37.20 2.90
4 2 9 37.00 3.30
4 2 9 34.50 3.30
4 2 9 41.20 3.20
-4 2 -9 28.40 2.80
-4 2 -9 29.20 2.90
-4 2 -9 30.40 3.30
4 2 9 37.80 3.40
-5 -2 -9 25.20 2.80
5 -2 9 25.50 2.80
5 -2 9 25.70 3.10
-5 -2 -9 25.00 3.10
5 -2 9 24.00 2.80
-5 -2 -9 23.50 3.00
5 -2 9 25.30 2.50
-5 -2 -9 18.90 2.80
5 2 9 19.20 2.80
5 2 9 21.70 3.00
-5 2 -9 24.70 2.80
5 2 9 26.90 3.20
-5 2 -9 22.70 2.90
-5 2 -9 30.20 3.40
-5 2 -9 19.90 2.50
5 2 9 24.20 2.80
-5 2 -9 23.90 3.00
-6 -2 -9 41.20 3.80
6 -2 9 37.40 3.70
6 -2 9 44.40 4.40
-6 -2 -9 36.60 3.50
-6 -2 -9 43.10 4.30
-6 2 -9 40.40 3.90
-6 2 -9 39.60 3.50
6 2 9 33.30 3.30
6 2 9 49.99 4.60
-6 2 -9 41.20 4.20
-6 2 -9 34.40 3.80
-6 2 -9 36.20 3.40
6 2 9 44.60 4.00
6 2 9 42.30 4.50
-7 -2 -9 15.00 3.10
-7 -2 -9 13.30 3.20
7 -2 9 15.80 3.10
7 -2 9 16.40 2.80
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-7 2 -9 17.10 3.10
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-7 2 -9 15.30 3.00
-7 2 -9 18.10 3.10
-7 2 -9 15.30 3.50
7 2 9 21.10 3.60
7 2 9 17.50 3.30
-7 2 -9 17.60 3.00
-8 -2 -9 4.50 3.10
-8 -2 -9 2.20 2.90
8 -2 9 0.60 2.60
-8 -2 -9 -0.60 3.20
-8 -2 -9 -1.50 2.30
8 -2 9 2.40 2.90
8 -2 9 0.30 2.90
8 -2 9 1.00 2.70
-8 -2 -9 2.90 2.50
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-8 2 -9 0.10 2.50
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-8 2 -9 -1.10 2.90
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-8 2 -9 2.70 2.90
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9 -3 -9 7.00 3.30
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9 -3 -9 -0.80 3.10
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9 3 -9 4.20 3.20
9 3 -9 6.70 2.80
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9 3 -9 6.90 3.10
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-8 -3 9 9.40 2.50
-8 -3 9 13.40 3.50
8 -3 -9 12.80 3.40
8 -3 -9 8.50 3.50
-8 -3 9 4.70 2.60
-8 -3 9 6.90 2.40
8 -3 -9 6.80 3.30
8 -3 -9 3.80 2.90
8 -3 -9 5.20 2.70
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8 3 -9 7.70 3.10
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8 3 -9 10.50 3.20
8 3 -9 8.80 7.10
8 3 -9 2.80 2.80
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-8 3 9 9.40 3.00
7 -3 -9 26.30 3.00
-7 -3 9 14.80 2.70
7 -3 -9 26.70 3.70
7 -3 -9 33.10 3.70
-7 -3 9 21.90 2.60
7 -3 -9 19.30 3.20
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-7 3 9 23.40 3.40
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7 3 -9 23.50 3.30
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7 3 -9 26.30 3.90
-6 -3 9 38.20 3.60
6 -3 -9 34.30 3.50
6 -3 -9 36.80 4.00
-6 -3 9 35.70 3.00
6 -3 -9 40.40 3.70
-6 -3 9 43.40 3.30
-6 -3 9 41.90 3.60
6 -3 -9 41.10 4.00
6 -3 -9 42.70 3.70
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-6 3 9 43.80 3.70
6 3 -9 41.20 3.90
6 3 -9 37.40 3.70
6 3 -9 37.70 3.40
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-6 3 9 35.40 3.50
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5 -3 -9 0.90 2.00
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5 -3 -9 -2.50 1.70
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5 -3 -9 0.90 2.20
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5 -3 -9 -3.90 1.90
5 -3 -9 -3.20 2.00
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5 3 -9 -1.20 1.70
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4 -3 -9 152.58 5.00
-4 -3 9 150.08 4.00
4 -3 -9 142.39 5.60
-4 -3 9 158.88 5.00
4 -3 -9 154.18 5.40
4 -3 -9 145.29 5.30
4 -3 -9 145.09 4.90
-4 -3 9 154.58 4.60
-4 -3 9 142.89 4.60
4 -3 -9 152.18 5.00
4 3 -9 149.09 4.70
4 3 -9 143.69 3.00
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4 3 -9 140.19 4.60
-4 3 9 149.79 5.20
-4 3 9 145.19 5.20
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4 3 -9 150.68 4.50
-4 3 9 136.29 4.80
-3 -3 9 0.20 1.40
-3 -3 9 2.30 1.20
3 -3 -9 2.50 1.70
3 -3 -9 2.80 1.80
-3 -3 9 1.40 1.20
3 -3 -9 1.10 1.70
3 -3 -9 3.60 1.70
-3 -3 9 5.00 0.90
3 -3 -9 -0.20 1.60
3 3 -9 3.60 1.30
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3 3 -9 3.70 1.30
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3 3 -9 1.80 0.80
3 3 -9 2.80 1.20
-3 3 9 1.60 1.60
-3 3 9 1.60 1.50
-3 3 9 4.40 1.70
2 -3 -9 598.74 12.10
-2 -3 9 588.24 11.30
-2 -3 9 594.34 11.30
2 -3 -9 606.14 12.30
2 -3 -9 602.94 12.20
2 -3 -9 597.44 12.30
2 -3 -9 604.74 12.30
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-2 3 9 596.44 12.30
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2 3 -9 601.64 11.30
-2 3 9 588.24 12.30
2 3 -9 592.44 11.20
2 3 -9 609.24 11.20
-2 3 9 589.64 12.00
2 3 -9 604.04 11.30
1 -3 -9 335.67 7.50
1 -3 -9 327.67 7.70
-1 -3 9 344.27 6.50
1 -3 -9 325.97 7.70
1 -3 -9 329.77 7.70
1 3 -9 332.57 7.00
-1 3 9 327.87 7.40
-1 3 9 334.97 7.80
-1 3 9 318.17 7.60
1 3 -9 334.57 6.30
1 3 -9 341.17 6.30
-1 3 9 331.37 7.40
1 3 -9 339.07 6.40
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0 -3 -9 244.98 6.20
0 -3 -9 247.68 6.30
0 -3 9 250.87 4.90
0 -3 -9 248.68 6.20
0 -3 -9 247.38 5.90
0 3 -9 248.68 4.80
0 3 9 244.28 5.90
0 3 9 245.78 6.20
0 3 9 244.28 5.90
0 3 -9 252.17 5.70
0 3 -9 255.07 6.40
0 3 -9 255.47 4.80
0 3 9 246.78 6.30
0 3 -9 252.57 4.90
1 -3 9 101.39 2.80
1 -3 9 103.59 4.10
-1 -3 -9 103.49 3.80
-1 -3 -9 103.79 3.90
1 -3 9 117.19 4.00
-1 -3 -9 101.39 4.00
-1 -3 -9 97.29 3.90
-1 -3 -9 101.89 3.50
1 3 9 94.79 3.80
1 3 9 97.09 3.50
-1 3 -9 96.49 4.10
1 3 9 95.49 3.80
-1 3 -9 103.19 2.80
-1 3 -9 102.79 2.70
-1 3 -9 102.19 2.80
2 -3 9 2.30 1.70
2 -3 9 2.70 1.10
2 -3 9 1.20 0.70
-2 -3 -9 1.70 1.60
-2 -3 -9 1.00 1.60
-2 -3 -9 0.30 1.50
2 -3 9 1.60 1.10
-2 -3 -9 -0.40 1.60
2 3 9 2.70 1.70
-2 3 -9 2.90 1.80
2 3 9 0.70 1.50
2 3 9 2.50 1.60
-2 3 -9 2.30 1.20
2 3 9 1.50 1.50
-2 3 -9 1.30 1.10
-2 3 -9 1.80 1.10
-3 -3 -9 11.60 2.20
-3 -3 -9 15.40 2.30
3 -3 9 10.90 2.20
3 -3 9 13.80 1.80
-3 -3 -9 8.50 1.90
3 -3 9 11.10 1.40
-3 -3 -9 15.40 2.00
3 -3 9 10.80 1.60
-3 3 -9 15.70 2.40
3 3 9 10.40 2.10
-3 3 -9 9.70 1.70
-3 3 -9 10.10 1.60
3 3 9 9.50 1.90
3 3 9 13.10 2.10
3 3 9 12.10 2.10
-4 -3 -9 12.50 2.50
4 -3 9 11.10 2.10
-4 -3 -9 5.80 2.10
4 -3 9 10.70 2.50
4 -3 9 8.50 1.90
4 -3 9 9.70 1.70
-4 -3 -9 7.80 2.20
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4 3 9 7.90 2.20
4 3 9 11.70 2.30
-4 3 -9 7.00 1.90
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-4 3 -9 9.00 2.00
4 3 9 8.30 2.20
4 3 9 8.20 2.20
-4 3 -9 9.60 2.20
-5 -3 -9 22.80 3.20
5 -3 9 18.60 3.00
-5 -3 -9 18.10 2.90
-5 -3 -9 21.60 2.90
-5 -3 -9 19.70 2.60
5 -3 9 23.70 2.40
5 -3 9 18.80 2.60
5 -3 9 25.90 2.80
5 3 9 25.70 3.10
-5 3 -9 18.10 2.50
-5 3 -9 21.60 3.30
5 3 9 22.80 2.70
5 3 9 23.20 3.00
-5 3 -9 23.30 2.80
-5 3 -9 24.10 3.10
5 3 9 20.60 2.90
-6 -3 -9 3.80 2.90
-6 -3 -9 5.60 2.60
6 -3 9 7.80 2.50
-6 -3 -9 6.80 2.70
6 -3 9 5.50 2.20
6 -3 9 8.10 2.30
-6 3 -9 7.50 2.50
-6 3 -9 5.20 2.70
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6 3 9 2.30 3.90
6 3 9 6.80 2.80
-6 3 -9 8.80 2.80
-6 3 -9 4.10 2.40
6 3 9 5.20 2.70
6 3 9 8.80 2.90
7 -3 9 24.00 3.60
-7 -3 -9 21.20 3.50
7 -3 9 19.80 3.40
-7 -3 -9 23.60 3.60
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-7 3 -9 24.40 3.50
7 3 9 21.30 3.30
7 3 9 22.10 3.50
7 3 9 23.40 3.90
-8 -3 -9 19.60 3.20
8 -3 9 19.50 3.80
-8 -3 -9 23.70 3.50
8 -3 9 16.70 3.00
-8 -3 -9 20.40 3.60
8 -3 9 19.80 3.60
8 -3 9 19.40 3.60
-8 -3 -9 25.80 3.90
-8 -3 -9 19.00 3.80
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8 3 9 20.40 3.70
8 3 9 22.70 3.80
-8 3 -9 16.40 3.40
-8 3 -9 16.30 3.40
8 3 9 19.20 3.60
8 3 9 21.80 3.60
-8 -4 9 1.00 3.30
8 -4 -9 3.90 3.40
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8 -4 -9 2.40 2.80
8 -4 -9 2.20 2.50
8 -4 -9 2.90 2.80
8 -4 -9 3.10 5.50
-8 -4 9 0.20 2.30
8 4 -9 0.20 2.70
8 4 -9 0.70 2.50
8 4 -9 2.60 2.70
8 4 -9 -2.40 6.00
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-8 4 9 8.50 3.20
-8 4 9 1.50 2.60
-8 4 9 -0.10 2.70
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7 -4 -9 34.10 4.40
7 -4 -9 43.70 4.20
7 -4 -9 35.50 3.50
-7 -4 9 36.70 3.40
-7 -4 9 29.10 2.80
7 -4 -9 44.90 4.40
-7 -4 9 32.90 3.30
7 -4 -9 37.00 3.70
7 4 -9 36.40 3.60
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6 -4 -9 48.50 4.50
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4 -4 -9 99.69 4.60
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4 -4 -9 95.09 4.30
4 -4 -9 99.79 4.70
4 -4 -9 91.79 6.30
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4 -4 -9 100.09 4.90
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4 -4 -9 101.99 4.40
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2 -4 -9 -1.40 1.60
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1 -4 9 28.90 2.70
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2 4 9 87.89 3.90
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6 -4 9 32.90 3.50
6 -4 9 31.50 2.80
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6 -4 9 22.70 2.90
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6 4 9 31.70 3.70
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8 -5 -9 10.30 3.10
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8 -5 -9 11.80 3.70
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7 -5 -9 10.70 3.50
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7 -5 -9 10.00 3.10
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6 -5 -9 40.80 3.80
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6 -5 -9 48.40 4.60
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6 5 -9 45.00 4.70
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5 -5 -9 50.19 4.30
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5 -5 -9 54.69 4.10
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5 -5 -9 52.09 4.30
5 -5 -9 55.59 4.40
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5 5 -9 53.19 3.50
-5 5 9 55.99 5.80
5 5 -9 49.90 3.30
5 5 -9 52.29 4.20
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4 -5 -9 9.80 2.10
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4 -5 -9 16.30 2.60
4 -5 -9 9.80 2.30
4 -5 -9 9.10 2.50
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4 -5 -9 10.40 2.60
4 -5 -9 11.30 2.40
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3 -5 -9 43.90 3.30
3 -5 -9 39.40 2.80
3 -5 -9 38.70 3.00
3 -5 -9 44.40 3.50
3 -5 -9 45.60 3.50
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2 -5 -9 4.90 1.60
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2 -5 -9 2.20 1.70
2 -5 -9 -0.10 1.80
2 -5 -9 2.50 1.80
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1 -5 -9 25.20 2.50
1 -5 -9 32.80 3.00
1 -5 -9 33.70 2.90
1 -5 -9 32.50 2.70
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0 -5 -9 57.69 3.30
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1 -5 9 6.70 0.70
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2 -5 9 249.78 6.20
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2 -5 9 271.97 7.20
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3 -5 9 122.09 3.90
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3 -5 9 125.19 2.70
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4 -5 9 62.79 3.40
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5 -5 9 12.90 1.90
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3 -6 -9 7.00 2.10
3 -6 -9 4.20 2.10
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3 -6 -9 2.00 1.80
3 -6 -9 1.40 3.00
3 -6 -9 0.80 2.00
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2 -6 -9 34.70 3.10
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2 -6 -9 24.90 2.50
2 -6 -9 26.20 2.80
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1 -6 -9 53.09 3.30
1 -6 -9 46.30 2.90
1 -6 -9 47.50 3.60
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1 -6 9 553.44 9.90
1 -6 9 543.35 9.90
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2 -6 9 259.67 7.00
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2 6 9 258.47 7.20
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2 6 9 256.87 6.70
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3 -6 9 15.10 1.70
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3 -6 9 17.30 1.80
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3 6 9 15.40 2.10
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3 6 9 18.70 2.70
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3 6 9 14.70 2.60
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4 -6 9 27.20 3.10
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5 -6 9 68.09 4.90
5 -6 9 63.29 3.00
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5 -6 9 69.59 4.00
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4 -7 -9 54.89 4.40
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3 -7 -9 63.99 4.00
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1 -7 -9 102.19 4.00
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1 1 25 24.50 3.30
1 1 25 16.30 2.20
-2 -1 -25 4.30 3.50
-2 -1 -25 -0.40 4.10
-2 -1 -25 6.20 2.60
2 -1 25 4.00 2.40
-2 1 -25 -2.30 2.00
2 1 25 3.60 2.60
-2 1 -25 1.00 3.30
-2 1 -25 1.80 2.60
2 1 25 3.30 1.90
2 -2 -25 14.80 3.30
-2 -2 25 19.60 2.70
2 -2 -25 23.10 3.50
2 -2 -25 18.10 3.20
2 -2 -25 21.80 4.40
2 -2 -25 24.40 3.90
-2 -2 25 18.20 2.70
-2 2 25 17.70 3.10
2 2 -25 19.50 2.60
-2 2 25 18.80 2.40
2 2 -25 16.80 2.60
2 2 -25 17.10 4.10
2 2 -25 21.00 3.00
-2 2 25 15.20 2.40
2 2 -25 26.30 3.80
1 -2 -25 -3.20 2.50
1 -2 -25 1.00 3.00
1 -2 -25 2.10 3.30
-1 -2 25 0.70 1.90
1 -2 -25 0.90 3.00
1 -2 -25 -1.70 2.40
-1 2 25 1.00 1.80
1 2 -25 1.60 2.00
-1 2 25 1.10 2.50
1 2 -25 -2.00 1.80
-1 2 25 1.50 1.90
1 2 -25 2.40 3.50
1 2 -25 -0.10 2.10
1 2 -25 -1.90 2.90
0 -2 -25 9.40 3.50
0 -2 25 5.10 3.40
0 -2 -25 6.50 3.50
0 -2 -25 4.20 2.70
0 -2 -25 9.00 3.00
0 -2 25 6.30 2.10
0 2 -25 6.90 2.40
0 2 -25 5.30 3.30
0 2 -25 3.60 3.10
0 2 25 8.00 2.10
0 2 25 2.30 1.90
0 2 -25 7.10 2.20
0 2 -25 7.70 2.10
0 2 25 7.10 2.90
-1 -2 -25 8.20 3.70
1 -2 25 6.40 2.20
1 -2 25 5.60 2.20
-1 -2 -25 5.10 2.90
-1 -2 -25 5.80 2.80
-1 -2 -25 5.70 2.70
1 2 25 5.20 2.10
-1 2 -25 7.10 2.20
1 2 25 7.50 2.10
-1 2 -25 5.30 2.10
-1 2 -25 8.20 2.50
1 2 25 11.60 2.90
-1 2 -25 4.00 3.30
2 -3 -25 -0.20 2.50
-2 -3 25 5.30 2.00
-2 -3 25 2.00 1.80
2 -3 -25 -2.40 3.10
2 -3 -25 0.00 3.40
2 -3 -25 -1.40 2.60
2 3 -25 5.00 2.30
-2 3 25 2.70 2.10
2 3 -25 4.30 2.80
2 3 -25 1.40 1.80
2 3 -25 2.80 1.90
-2 3 25 -1.30 3.30
2 3 -25 6.30 3.40
-1 -3 25 10.00 2.50
1 -3 -25 3.90 2.80
1 -3 -25 7.20 3.10
1 -3 -25 3.50 2.60
-1 -3 25 4.20 1.90
1 -3 -25 3.30 3.30
1 3 -25 6.40 1.90
1 3 -25 6.10 2.30
-1 3 25 2.80 2.10
1 3 -25 3.90 1.90
-1 3 25 2.90 3.10
1 3 -25 8.10 3.80
0 -3 -25 -1.10 3.10
0 -3 -25 4.50 2.90
0 -3 -25 -0.50 2.70
0 -3 -25 -5.40 2.40
0 -3 25 -1.10 1.60
0 3 -25 1.00 1.80
0 3 -25 2.40 2.10
0 3 -25 0.40 3.10
0 3 25 3.60 2.30
0 3 25 -1.70 4.30
0 3 -25 3.20 3.30
0 3 -25 -1.50 1.70
-1 -3 -25 7.40 3.00
-1 -3 -25 9.50 3.00
1 -3 25 9.10 2.20
-1 -3 -25 11.00 3.70
1 -3 25 6.40 2.00
1 3 25 8.60 3.10
-1 3 -25 8.90 2.50
-1 3 -25 10.20 3.70
1 3 25 8.80 2.50
1 3 25 7.20 2.40
-1 3 -25 8.70 2.10
1 -4 -25 9.60 3.10
1 -4 -25 9.90 3.70
-1 -4 25 14.10 2.50
1 -4 -25 10.00 3.20
-1 -4 25 13.20 2.50
1 4 -25 8.60 3.60
-1 4 25 12.80 2.90
1 4 -25 9.50 1.90
1 4 -25 12.60 2.60
1 4 -25 8.10 1.80
-1 4 25 8.50 3.20
0 -4 -25 30.30 4.40
0 -4 -25 27.30 3.80
0 -4 25 26.90 2.50
0 -4 -25 37.30 4.00
0 -4 25 37.60 3.30
0 4 -25 41.30 5.20
0 4 -25 32.30 2.90
0 4 -25 28.20 2.50
0 4 25 29.80 4.00
0 4 -25 38.20 3.60
0 4 25 27.90 3.30
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 96801
_shelx_res_file
;
TITL umd2538h_a.res in P2(1)/c
umd2538h_a.res
created by SHELXL-2018/3 at 20:12:38 on 23-May-2022
REM Old TITL umd2538h in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.211, Rweak 0.011, Alpha 0.029
REM 0.665 for 204 systematic absences, Orientation as input
REM Formula found by SHELXT: C23 N2 O4
CELL 0.71073 7.9531 13.4224 21.2015 90 92.484 90
ZERR 4 0.0005 0.0007 0.0011 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 88 136 8 20
EQIV $1 1-X,-0.5+Y,0.5-Z
EQIV $2 1-X,1-Y,1-Z
DFIX 0.87 0.01 N1 H1
DFIX 0.9 0.01 N2 H2
DFIX 0.99 0.01 O5 H5a
L.S. 10
PLAN 5
SIZE 0.2 0.21 0.22
TEMP 24
CONF
HTAB N2 O4_$2
HTAB N1 O3_$1
HTAB O5 O4
BOND $H
LIST 6
htab 2
MORE -1
fmap 2
acta
OMIT -2 13 6
OMIT -2 12 6
OMIT -1 1 1
OMIT 1 1 1
OMIT 0 2 0
OMIT 1 1 2
OMIT -1 2 2
REM
REM
REM
WGHT 0.067700 1.065800
EXTI 0.004874
FVAR 0.61020
O1 4 0.175522 0.353821 0.298456 11.00000 0.06126 0.03784 =
0.02785 -0.00590 0.01037 -0.00457
O2 4 0.238489 0.514434 0.286212 11.00000 0.11718 0.04826 =
0.03747 0.00108 0.00735 -0.02785
O3 4 0.352102 0.724035 0.483615 11.00000 0.11272 0.06474 =
0.04364 -0.01346 0.02747 -0.04003
O4 4 0.293076 0.664043 0.576478 11.00000 0.10332 0.05258 =
0.03111 -0.00997 0.01105 -0.02671
N1 3 0.448149 0.261146 0.117755 11.00000 0.06069 0.04774 =
0.02885 -0.00449 0.01326 0.00346
N2 3 0.617397 0.154609 0.376282 11.00000 0.04271 0.03358 =
0.03211 -0.00236 -0.00093 -0.00301
C1 1 0.557336 0.257784 0.168927 11.00000 0.04837 0.04361 =
0.04211 -0.00175 0.00683 0.00402
AFIX 43
H1A 2 0.669647 0.238884 0.167694 11.00000 -1.20000
AFIX 0
C2 1 0.294049 0.291477 0.136445 11.00000 0.05369 0.03385 =
0.02857 -0.00254 0.00575 -0.00268
C3 1 0.142647 0.304106 0.102246 11.00000 0.06240 0.05381 =
0.02777 -0.00258 -0.00278 -0.00408
AFIX 43
H3 2 0.134321 0.291932 0.059041 11.00000 -1.20000
AFIX 0
C4 1 0.005816 0.335096 0.134211 11.00000 0.05016 0.06554 =
0.04524 0.00165 -0.00744 -0.00226
AFIX 43
H4 2 -0.096839 0.343720 0.112189 11.00000 -1.20000
AFIX 0
C5 1 0.016930 0.354121 0.199363 11.00000 0.04552 0.05582 =
0.04597 -0.00297 0.00752 0.00097
AFIX 43
H5 2 -0.077222 0.375904 0.219944 11.00000 -1.20000
AFIX 0
C6 1 0.166215 0.340574 0.232423 11.00000 0.04998 0.03468 =
0.02829 -0.00325 0.00726 -0.00439
C7 1 0.309937 0.308496 0.202521 11.00000 0.04762 0.03013 =
0.02663 -0.00171 0.00262 -0.00301
C8 1 0.480091 0.285801 0.222169 11.00000 0.04797 0.03331 =
0.03310 -0.00022 0.00277 -0.00058
C9 1 0.558313 0.278570 0.287720 11.00000 0.04767 0.03794 =
0.03701 -0.00324 -0.00273 -0.00151
AFIX 23
H9A 2 0.501378 0.323224 0.315755 11.00000 -1.20000
H9B 2 0.675960 0.297597 0.287599 11.00000 -1.20000
AFIX 0
C10 1 0.542637 0.171729 0.310471 11.00000 0.04403 0.03978 =
0.03178 -0.00330 -0.00272 -0.00420
AFIX 23
H10A 2 0.424472 0.153645 0.309562 11.00000 -1.20000
H10B 2 0.598183 0.128085 0.281434 11.00000 -1.20000
AFIX 0
C11 1 0.490624 0.108519 0.419294 11.00000 0.05310 0.04227 =
0.04040 0.00461 0.00537 -0.00600
AFIX 13
H11 2 0.547211 0.100130 0.460941 11.00000 -1.20000
AFIX 0
C13 1 0.344370 0.178465 0.427253 11.00000 0.05229 0.06378 =
0.05917 -0.00349 0.01209 -0.00516
AFIX 137
H13A 2 0.385521 0.241480 0.442784 11.00000 -1.50000
H13B 2 0.269327 0.150484 0.456783 11.00000 -1.50000
H13C 2 0.285274 0.187901 0.387253 11.00000 -1.50000
AFIX 0
C12 1 0.434697 0.006157 0.396792 11.00000 0.09054 0.04343 =
0.08450 0.00127 0.02072 -0.01854
AFIX 137
H12A 2 0.530499 -0.037275 0.396077 11.00000 -1.50000
H12B 2 0.383512 0.011193 0.355068 11.00000 -1.50000
H12C 2 0.354637 -0.020317 0.424972 11.00000 -1.50000
AFIX 0
C14 1 0.782344 0.096748 0.374596 11.00000 0.04632 0.04723 =
0.04747 -0.00414 -0.00295 0.00638
AFIX 13
H14 2 0.759363 0.032539 0.353974 11.00000 -1.20000
AFIX 0
C15 1 0.854644 0.076908 0.440712 11.00000 0.06546 0.08593 =
0.06089 0.00642 -0.01310 0.01853
AFIX 137
H15A 2 0.783385 0.030922 0.461678 11.00000 -1.50000
H15B 2 0.861037 0.138280 0.463944 11.00000 -1.50000
H15C 2 0.965311 0.048954 0.438396 11.00000 -1.50000
AFIX 0
C16 1 0.907838 0.153214 0.336195 11.00000 0.04481 0.07724 =
0.06779 -0.00268 0.00582 0.00222
AFIX 137
H16A 2 0.862701 0.161671 0.293803 11.00000 -1.50000
H16B 2 1.011172 0.116333 0.335554 11.00000 -1.50000
H16C 2 0.929013 0.217350 0.354941 11.00000 -1.50000
AFIX 0
C17 1 0.211368 0.446939 0.320122 11.00000 0.05027 0.03815 =
0.03488 -0.00451 0.00750 -0.00523
C18 1 0.217733 0.449431 0.390836 11.00000 0.07188 0.04138 =
0.03190 -0.00594 0.00538 -0.00563
AFIX 23
H18A 2 0.306025 0.404959 0.406611 11.00000 -1.20000
H18B 2 0.111785 0.424768 0.405632 11.00000 -1.20000
AFIX 0
C19 1 0.249664 0.551918 0.417721 11.00000 0.07469 0.04537 =
0.03672 -0.01018 0.00357 -0.00822
AFIX 23
H19A 2 0.162315 0.596552 0.401363 11.00000 -1.20000
H19B 2 0.356367 0.576115 0.403349 11.00000 -1.20000
AFIX 0
C20 1 0.253783 0.555459 0.488988 11.00000 0.07308 0.05052 =
0.03798 -0.01051 0.01043 -0.01694
AFIX 23
H20A 2 0.332027 0.505235 0.505171 11.00000 -1.20000
H20B 2 0.143059 0.538020 0.502980 11.00000 -1.20000
AFIX 0
C21 1 0.304136 0.655294 0.517673 11.00000 0.05727 0.05091 =
0.03488 -0.00996 0.01071 -0.01591
O5 4 0.157688 0.537418 0.662602 11.00000 0.08491 0.08644 =
0.10896 0.03044 0.02447 0.00417
H5A 2 0.224175 0.562778 0.627128 11.00000 -1.20000
C22 1 0.252916 0.461076 0.682832 11.00000 0.15164 0.07306 =
0.15932 0.03816 0.03594 0.04516
AFIX 137
H22A 2 0.184260 0.413329 0.703499 11.00000 -1.50000
H22B 2 0.339437 0.484832 0.712036 11.00000 -1.50000
H22C 2 0.303585 0.430125 0.647521 11.00000 -1.50000
AFIX 0
H2 2 0.643641 0.215280 0.392308 11.00000 0.04531
H1 2 0.475300 0.248829 0.079617 11.00000 0.05729
HKLF 4
REM umd2538h_a.res in P2(1)/c
REM wR2 = 0.1433, GooF = S = 1.034, Restrained GooF = 1.034 for all data
REM R1 = 0.0498 for 3531 Fo > 4sig(Fo) and 0.0616 for all 4304 data
REM 279 parameters refined using 3 restraints
END
WGHT 0.0677 1.0658
REM Instructions for potential hydrogen bonds
HTAB C9 O1
HTAB C10 O2_$1
HTAB C13 O3_$2
EQIV $3 -x, -y+1, -z+1
HTAB C18 O5_$3
HTAB O5 O4
HTAB N2 O4_$2
HTAB N1 O3_$1
REM Highest difference peak 0.463, deepest hole -0.393, 1-sigma level 0.038
Q1 1 0.2100 0.4807 0.6291 11.00000 0.05 0.46
Q2 1 0.4532 0.6784 0.4974 11.00000 0.05 0.45
Q3 1 0.3602 0.4970 0.6336 11.00000 0.05 0.21
Q4 1 0.2534 0.3367 0.2154 11.00000 0.05 0.19
Q5 1 0.1909 0.3916 0.4118 11.00000 0.05 0.19
;
_shelx_res_checksum 68915
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.17552(17) 0.35382(9) 0.29846(5) 0.0421(3) Uani d 1 . .
O O2 0.2385(2) 0.51443(11) 0.28621(6) 0.0675(5) Uani d 1 . .
O O3 0.3521(2) 0.72404(12) 0.48361(7) 0.0730(5) Uani d 1 . .
O O4 0.2931(2) 0.66404(11) 0.57648(6) 0.0621(4) Uani d 1 . .
N N1 0.4481(2) 0.26115(12) 0.11776(7) 0.0454(4) Uani d 1 . .
N N2 0.61740(18) 0.15461(10) 0.37628(6) 0.0362(3) Uani d 1 . .
C C1 0.5573(2) 0.25778(14) 0.16893(9) 0.0446(4) Uani d 1 . .
H H1A 0.669647 0.238884 0.167694 0.053 Uiso calc 1 . .
C C2 0.2940(2) 0.29148(13) 0.13645(8) 0.0386(4) Uani d 1 . .
C C3 0.1426(3) 0.30411(15) 0.10225(8) 0.0481(5) Uani d 1 . .
H H3 0.134321 0.291932 0.059041 0.058 Uiso calc 1 . .
C C4 0.0058(3) 0.33510(17) 0.13421(9) 0.0539(5) Uani d 1 . .
H H4 -0.096839 0.343720 0.112189 0.065 Uiso calc 1 . .
C C5 0.0169(2) 0.35412(15) 0.19936(9) 0.0489(5) Uani d 1 . .
H H5 -0.077222 0.375904 0.219944 0.059 Uiso calc 1 . .
C C6 0.1662(2) 0.34057(12) 0.23242(8) 0.0375(4) Uani d 1 . .
C C7 0.3099(2) 0.30850(12) 0.20252(7) 0.0348(4) Uani d 1 . .
C C8 0.4801(2) 0.28580(12) 0.22217(8) 0.0381(4) Uani d 1 . .
C C9 0.5583(2) 0.27857(13) 0.28772(8) 0.0410(4) Uani d 1 . .
H H9A 0.501378 0.323224 0.315755 0.049 Uiso calc 1 . .
H H9B 0.675960 0.297597 0.287599 0.049 Uiso calc 1 . .
C C10 0.5426(2) 0.17173(13) 0.31047(8) 0.0387(4) Uani d 1 . .
H H10A 0.424472 0.153645 0.309562 0.046 Uiso calc 1 . .
H H10B 0.598183 0.128085 0.281434 0.046 Uiso calc 1 . .
C C11 0.4906(2) 0.10852(14) 0.41929(9) 0.0452(4) Uani d 1 . .
H H11 0.547211 0.100130 0.460941 0.054 Uiso calc 1 . .
C C13 0.3444(3) 0.17846(17) 0.42725(11) 0.0581(5) Uani d 1 . .
H H13A 0.385521 0.241480 0.442784 0.087 Uiso calc 1 . .
H H13B 0.269327 0.150484 0.456783 0.087 Uiso calc 1 . .
H H13C 0.285274 0.187901 0.387253 0.087 Uiso calc 1 . .
C C12 0.4347(4) 0.00616(17) 0.39679(13) 0.0723(7) Uani d 1 . .
H H12A 0.530499 -0.037275 0.396077 0.108 Uiso calc 1 . .
H H12B 0.383512 0.011193 0.355068 0.108 Uiso calc 1 . .
H H12C 0.354637 -0.020317 0.424972 0.108 Uiso calc 1 . .
C C14 0.7823(2) 0.09675(15) 0.37460(9) 0.0471(5) Uani d 1 . .
H H14 0.759363 0.032539 0.353974 0.057 Uiso calc 1 . .
C C15 0.8546(3) 0.0769(2) 0.44071(11) 0.0712(7) Uani d 1 . .
H H15A 0.783385 0.030922 0.461678 0.107 Uiso calc 1 . .
H H15B 0.861037 0.138280 0.463944 0.107 Uiso calc 1 . .
H H15C 0.965311 0.048954 0.438396 0.107 Uiso calc 1 . .
C C16 0.9078(3) 0.15321(19) 0.33620(12) 0.0632(6) Uani d 1 . .
H H16A 0.862701 0.161671 0.293803 0.095 Uiso calc 1 . .
H H16B 1.011172 0.116333 0.335554 0.095 Uiso calc 1 . .
H H16C 0.929013 0.217350 0.354941 0.095 Uiso calc 1 . .
C C17 0.2114(2) 0.44694(13) 0.32012(8) 0.0409(4) Uani d 1 . .
C C18 0.2177(3) 0.44943(14) 0.39084(8) 0.0483(5) Uani d 1 . .
H H18A 0.306025 0.404959 0.406611 0.058 Uiso calc 1 . .
H H18B 0.111785 0.424768 0.405632 0.058 Uiso calc 1 . .
C C19 0.2497(3) 0.55192(15) 0.41772(9) 0.0522(5) Uani d 1 . .
H H19A 0.162315 0.596552 0.401363 0.063 Uiso calc 1 . .
H H19B 0.356367 0.576115 0.403349 0.063 Uiso calc 1 . .
C C20 0.2538(3) 0.55546(15) 0.48899(9) 0.0536(5) Uani d 1 . .
H H20A 0.332027 0.505235 0.505171 0.064 Uiso calc 1 . .
H H20B 0.143059 0.538020 0.502980 0.064 Uiso calc 1 . .
C C21 0.3041(3) 0.65529(15) 0.51767(9) 0.0474(5) Uani d 1 . .
O O5 0.1577(3) 0.53742(16) 0.66260(11) 0.0928(6) Uani d 1 . .
H H5A 0.224(4) 0.563(2) 0.6271(11) 0.111 Uiso d 1 . .
C C22 0.2529(6) 0.4611(3) 0.6828(2) 0.1272(15) Uani d 1 . .
H H22A 0.184260 0.413329 0.703499 0.191 Uiso calc 1 . .
H H22B 0.339437 0.484832 0.712036 0.191 Uiso calc 1 . .
H H22C 0.303585 0.430125 0.647521 0.191 Uiso calc 1 . .
H H2 0.644(2) 0.2153(9) 0.3923(9) 0.045(5) Uiso d 1 . .
H H1 0.475(3) 0.2488(16) 0.0796(6) 0.057(6) Uiso 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 0.0613(8) 0.0378(6) 0.0278(6) -0.0046(6) 0.0104(5) -0.0059(5)
O2 0.1172(14) 0.0483(8) 0.0375(7) -0.0279(9) 0.0073(8) 0.0011(6)
O3 0.1127(14) 0.0647(10) 0.0436(8) -0.0400(9) 0.0275(8) -0.0135(7)
O4 0.1033(12) 0.0526(8) 0.0311(7) -0.0267(8) 0.0110(7) -0.0100(6)
N1 0.0607(10) 0.0477(9) 0.0289(7) 0.0035(7) 0.0133(7) -0.0045(6)
N2 0.0427(8) 0.0336(7) 0.0321(7) -0.0030(6) -0.0009(6) -0.0024(6)
C1 0.0484(10) 0.0436(10) 0.0421(10) 0.0040(8) 0.0068(8) -0.0017(8)
C2 0.0537(10) 0.0338(8) 0.0286(8) -0.0027(7) 0.0058(7) -0.0025(6)
C3 0.0624(12) 0.0538(11) 0.0278(8) -0.0041(9) -0.0028(8) -0.0026(8)
C4 0.0502(11) 0.0655(13) 0.0452(11) -0.0023(10) -0.0074(9) 0.0017(9)
C5 0.0455(10) 0.0558(11) 0.0460(11) 0.0010(9) 0.0075(8) -0.0030(9)
C6 0.0500(10) 0.0347(8) 0.0283(8) -0.0044(7) 0.0073(7) -0.0033(6)
C7 0.0476(9) 0.0301(8) 0.0266(8) -0.0030(7) 0.0026(7) -0.0017(6)
C8 0.0480(10) 0.0333(8) 0.0331(8) -0.0006(7) 0.0028(7) -0.0002(7)
C9 0.0477(10) 0.0379(9) 0.0370(9) -0.0015(7) -0.0027(7) -0.0032(7)
C10 0.0440(9) 0.0398(9) 0.0318(8) -0.0042(7) -0.0027(7) -0.0033(7)
C11 0.0531(11) 0.0423(10) 0.0404(9) -0.0060(8) 0.0054(8) 0.0046(8)
C13 0.0523(12) 0.0638(13) 0.0592(13) -0.0052(10) 0.0121(10) -0.0035(10)
C12 0.0905(18) 0.0434(12) 0.0845(17) -0.0185(12) 0.0207(14) 0.0013(11)
C14 0.0463(10) 0.0472(10) 0.0475(10) 0.0064(8) -0.0030(8) -0.0041(8)
C15 0.0655(15) 0.0859(17) 0.0609(14) 0.0185(13) -0.0131(11) 0.0064(12)
C16 0.0448(11) 0.0772(16) 0.0678(14) 0.0022(10) 0.0058(10) -0.0027(12)
C17 0.0503(10) 0.0382(9) 0.0349(9) -0.0052(8) 0.0075(7) -0.0045(7)
C18 0.0719(13) 0.0414(10) 0.0319(9) -0.0056(9) 0.0054(8) -0.0059(7)
C19 0.0747(14) 0.0454(11) 0.0367(10) -0.0082(9) 0.0036(9) -0.0102(8)
C20 0.0731(14) 0.0505(11) 0.0380(10) -0.0169(10) 0.0104(9) -0.0105(8)
C21 0.0573(11) 0.0509(11) 0.0349(9) -0.0159(9) 0.0107(8) -0.0100(8)
O5 0.0849(13) 0.0864(14) 0.1090(16) 0.0042(11) 0.0245(11) 0.0304(12)
C22 0.152(4) 0.073(2) 0.159(4) 0.045(2) 0.036(3) 0.038(2)
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
C17 O1 C6 . . 116.95(13) ?
C1 N1 C2 . . 109.15(14) ?
C1 N1 H1 . . 124.4(15) ?
C2 N1 H1 . . 126.4(15) ?
C10 N2 C11 . . 111.80(14) ?
C10 N2 C14 . . 111.11(13) ?
C10 N2 H2 . . 106.6(13) ?
C11 N2 C14 . . 113.58(14) ?
C11 N2 H2 . . 106.8(13) ?
C14 N2 H2 . . 106.4(13) ?
N1 C1 H1A . . 124.6 ?
N1 C1 C8 . . 110.89(17) ?
C8 C1 H1A . . 124.6 ?
N1 C2 C3 . . 130.79(16) ?
N1 C2 C7 . . 106.95(15) ?
C3 C2 C7 . . 122.25(17) ?
C2 C3 H3 . . 121.1 ?
C4 C3 C2 . . 117.88(17) ?
C4 C3 H3 . . 121.1 ?
C3 C4 H4 . . 119.2 ?
C3 C4 C5 . . 121.60(18) ?
C5 C4 H4 . . 119.2 ?
C4 C5 H5 . . 120.1 ?
C6 C5 C4 . . 119.84(18) ?
C6 C5 H5 . . 120.1 ?
C5 C6 O1 . . 120.02(16) ?
C5 C6 C7 . . 121.21(16) ?
C7 C6 O1 . . 118.69(15) ?
C2 C7 C8 . . 107.19(15) ?
C6 C7 C2 . . 117.21(16) ?
C6 C7 C8 . . 135.60(15) ?
C1 C8 C7 . . 105.81(15) ?
C1 C8 C9 . . 124.48(17) ?
C7 C8 C9 . . 129.19(15) ?
C8 C9 H9A . . 110.0 ?
C8 C9 H9B . . 110.0 ?
C8 C9 C10 . . 108.57(14) ?
H9A C9 H9B . . 108.4 ?
C10 C9 H9A . . 110.0 ?
C10 C9 H9B . . 110.0 ?
N2 C10 C9 . . 113.72(13) ?
N2 C10 H10A . . 108.8 ?
N2 C10 H10B . . 108.8 ?
C9 C10 H10A . . 108.8 ?
C9 C10 H10B . . 108.8 ?
H10A C10 H10B . . 107.7 ?
N2 C11 H11 . . 107.3 ?
C13 C11 N2 . . 110.38(15) ?
C13 C11 H11 . . 107.3 ?
C13 C11 C12 . . 112.46(19) ?
C12 C11 N2 . . 111.93(16) ?
C12 C11 H11 . . 107.3 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C14 H14 . . 108.3 ?
C15 C14 N2 . . 111.09(16) ?
C15 C14 H14 . . 108.3 ?
C15 C14 C16 . . 110.61(19) ?
C16 C14 N2 . . 110.14(16) ?
C16 C14 H14 . . 108.3 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O1 C17 C18 . . 110.89(14) ?
O2 C17 O1 . . 122.74(16) ?
O2 C17 C18 . . 126.32(17) ?
C17 C18 H18A . . 108.9 ?
C17 C18 H18B . . 108.9 ?
C17 C18 C19 . . 113.38(16) ?
H18A C18 H18B . . 107.7 ?
C19 C18 H18A . . 108.9 ?
C19 C18 H18B . . 108.9 ?
C18 C19 H19A . . 108.8 ?
C18 C19 H19B . . 108.8 ?
C18 C19 C20 . . 113.78(16) ?
H19A C19 H19B . . 107.7 ?
C20 C19 H19A . . 108.8 ?
C20 C19 H19B . . 108.8 ?
C19 C20 H20A . . 108.5 ?
C19 C20 H20B . . 108.5 ?
C19 C20 C21 . . 114.98(16) ?
H20A C20 H20B . . 107.5 ?
C21 C20 H20A . . 108.5 ?
C21 C20 H20B . . 108.5 ?
O3 C21 O4 . . 122.88(17) ?
O3 C21 C20 . . 120.35(16) ?
O4 C21 C20 . . 116.77(17) ?
C22 O5 H5A . . 101(2) ?
O5 C22 H22A . . 109.5 ?
O5 C22 H22B . . 109.5 ?
O5 C22 H22C . . 109.5 ?
H22A C22 H22B . . 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 C6 . 1.4100(19) ?
O1 C17 . 1.358(2) ?
O2 C17 . 1.182(2) ?
O3 C21 . 1.242(2) ?
O4 C21 . 1.259(2) ?
N1 C1 . 1.361(2) ?
N1 C2 . 1.366(2) ?
N1 H1 . 0.862(9) ?
N2 C10 . 1.510(2) ?
N2 C11 . 1.520(2) ?
N2 C14 . 1.526(2) ?
N2 H2 . 0.903(9) ?
C1 H1A . 0.9300 ?
C1 C8 . 1.361(2) ?
C2 C3 . 1.389(3) ?
C2 C7 . 1.420(2) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.371(3) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.404(3) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.364(3) ?
C6 C7 . 1.399(2) ?
C7 C8 . 1.431(3) ?
C8 C9 . 1.501(2) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 C10 . 1.520(2) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11 . 0.9800 ?
C11 C13 . 1.510(3) ?
C11 C12 . 1.515(3) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C14 H14 . 0.9800 ?
C14 C15 . 1.515(3) ?
C14 C16 . 1.518(3) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.498(2) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C18 C19 . 1.506(3) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C19 C20 . 1.511(3) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C20 C21 . 1.518(3) ?
O5 H5A . 0.998(10) ?
O5 C22 . 1.334(4) ?
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
O5 H5A O4 . 0.998(10) 1.831(18) 2.748(2) 151(3) yes
N2 H2 O4 3_666 0.903(9) 1.813(10) 2.7154(19) 177.2(19) yes
N1 H1 O3 2_645 0.862(9) 1.988(14) 2.773(2) 151(2) 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
O1 C6 C7 C2 . . . . 177.15(14) ?
O1 C6 C7 C8 . . . . -2.1(3) ?
O1 C17 C18 C19 . . . . -177.50(17) ?
O2 C17 C18 C19 . . . . 4.8(3) ?
N1 C1 C8 C7 . . . . -0.1(2) ?
N1 C1 C8 C9 . . . . 172.23(16) ?
N1 C2 C3 C4 . . . . 179.42(19) ?
N1 C2 C7 C6 . . . . 179.94(15) ?
N1 C2 C7 C8 . . . . -0.61(19) ?
C1 N1 C2 C3 . . . . -178.34(19) ?
C1 N1 C2 C7 . . . . 0.5(2) ?
C1 C8 C9 C10 . . . . -80.3(2) ?
C2 N1 C1 C8 . . . . -0.3(2) ?
C2 C3 C4 C5 . . . . 0.3(3) ?
C2 C7 C8 C1 . . . . 0.45(19) ?
C2 C7 C8 C9 . . . . -171.42(16) ?
C3 C2 C7 C6 . . . . -1.1(2) ?
C3 C2 C7 C8 . . . . 178.39(16) ?
C3 C4 C5 C6 . . . . -0.8(3) ?
C4 C5 C6 O1 . . . . -176.20(17) ?
C4 C5 C6 C7 . . . . 0.4(3) ?
C5 C6 C7 C2 . . . . 0.5(2) ?
C5 C6 C7 C8 . . . . -178.76(19) ?
C6 O1 C17 O2 . . . . -2.0(3) ?
C6 O1 C17 C18 . . . . -179.77(15) ?
C6 C7 C8 C1 . . . . 179.74(19) ?
C6 C7 C8 C9 . . . . 7.9(3) ?
C7 C2 C3 C4 . . . . 0.7(3) ?
C7 C8 C9 C10 . . . . 90.2(2) ?
C8 C9 C10 N2 . . . . 179.92(14) ?
C10 N2 C11 C13 . . . . -63.01(19) ?
C10 N2 C11 C12 . . . . 63.1(2) ?
C10 N2 C14 C15 . . . . -178.31(17) ?
C10 N2 C14 C16 . . . . 58.79(19) ?
C11 N2 C10 C9 . . . . 125.26(16) ?
C11 N2 C14 C15 . . . . -51.2(2) ?
C11 N2 C14 C16 . . . . -174.13(16) ?
C14 N2 C10 C9 . . . . -106.70(17) ?
C14 N2 C11 C13 . . . . 170.27(16) ?
C14 N2 C11 C12 . . . . -63.6(2) ?
C17 O1 C6 C5 . . . . -89.2(2) ?
C17 O1 C6 C7 . . . . 94.06(19) ?
C17 C18 C19 C20 . . . . 179.16(18) ?
C18 C19 C20 C21 . . . . 173.75(19) ?
C19 C20 C21 O3 . . . . -6.2(3) ?
C19 C20 C21 O4 . . . . 173.2(2) ?
_cod_database_fobs_code 2244174