#------------------------------------------------------------------------------
#$Date: 2026-08-29 15:26:25 +0200 (Sat, 29 Aug 2026) $
#$Revision: 306769 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023544.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_2023544
loop_
_publ_author_name
'Naeem, Marilyn'
'Chadeayne, Andrew R.'
'Golen, James A.'
'Manke, David R.'
_publ_section_title
;
Syntheses and structures of two norpsilocin derivatives:
N-ethyl-4-hydroxytryptamine (4-HO-NET) and 4-hydroxy-N-propyltryptamine
(4-HO-NPT)
;
_journal_coeditor_code HB8250
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1082
_journal_page_last 1086
_journal_paper_doi 10.1107/S2056989026008571
_journal_volume 82
_journal_year 2026
_chemical_formula_iupac 'C13 H18 N2 O'
_chemical_formula_moiety 'C13 H18 N2 O'
_chemical_formula_sum 'C13 H18 N2 O'
_chemical_formula_weight 218.29
_chemical_name_common
;
4-Hydroxy-N-propyltryptamine
;
_chemical_name_systematic
;
3-[2-(Propylamino)ethyl]-1H-indol-4-ol
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha 90
_cell_angle_beta 91.523(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.0478(6)
_cell_length_b 11.6680(8)
_cell_length_c 11.3885(7)
_cell_measurement_reflns_used 8762
_cell_measurement_temperature 300(2)
_cell_measurement_theta_max 26.37
_cell_measurement_theta_min 2.84
_cell_volume 1201.86(14)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX3 (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 300.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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 0.0398
_diffrn_reflns_av_unetI/netI 0.0151
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 34791
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.428
_diffrn_reflns_theta_min 2.839
_diffrn_source_current 30.0
_diffrn_source_power 1.5
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.077
_exptl_absorpt_correction_T_max 0.745
_exptl_absorpt_correction_T_min 0.705
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.206
_exptl_crystal_description block
_exptl_crystal_F_000 472
_exptl_crystal_size_max 0.24
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.21
_refine_diff_density_max 0.136
_refine_diff_density_min -0.111
_refine_ls_extinction_coef 0.010(2)
_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 1.010
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 159
_refine_ls_number_reflns 2472
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.010
_refine_ls_R_factor_all 0.0522
_refine_ls_R_factor_gt 0.0383
_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^)+(0.0476P)^2^+0.2229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0967
_refine_ls_wR_factor_ref 0.1071
_reflns_number_gt 1941
_reflns_number_total 2472
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8250.cif
_cod_data_source_block 4-HO-NPT
_cod_database_code 2023544
_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 0.984
_shelx_hkl_file
;
-2 0 0 1035.00 16.60
-2 0 0 1098.39 17.40
-3 0 0 0.00 0.80
-3 0 0 -1.40 0.70
3 0 0 -0.60 0.60
-3 0 0 0.00 0.90
3 0 0 1.00 0.70
-3 0 0 -0.70 0.70
-3 0 0 0.80 1.00
3 0 0 -0.40 0.60
3 0 0 0.90 0.90
4 0 0 807.52 13.80
4 0 0 847.52 13.70
4 0 0 820.22 14.20
-4 0 0 841.52 13.70
-4 0 0 821.52 13.70
-4 0 0 837.52 15.10
-4 0 0 802.72 13.80
4 0 0 822.32 13.40
-4 0 0 845.32 14.30
-5 0 0 -0.70 0.90
-5 0 0 -0.20 0.90
5 0 0 -0.50 0.90
-5 0 0 1.40 1.10
5 0 0 -0.10 0.80
5 0 0 0.10 0.70
5 0 0 -0.20 1.00
-5 0 0 0.60 1.00
-5 0 0 1.90 1.30
6 0 0 197.88 5.30
-6 0 0 198.28 5.30
6 0 0 188.38 4.80
-6 0 0 191.48 5.40
-6 0 0 185.58 6.10
-6 0 0 183.88 4.60
-6 0 0 188.88 4.80
6 0 0 180.98 4.00
6 0 0 186.38 4.00
7 0 0 0.20 0.80
7 0 0 1.20 1.30
-7 0 0 2.00 1.50
7 0 0 0.00 1.10
-7 0 0 -2.00 1.40
-7 0 0 -1.00 1.20
-7 0 0 -1.20 1.20
-7 0 0 -0.20 1.20
7 0 0 -0.60 0.80
-8 0 0 32.90 3.50
-8 0 0 35.10 2.60
8 0 0 32.00 2.90
8 0 0 31.90 1.40
-8 0 0 32.00 2.50
-8 0 0 32.10 2.90
-8 0 0 33.90 2.50
-9 0 0 -3.00 1.70
9 0 0 -1.40 1.30
-9 0 0 -1.00 1.30
-9 0 0 -0.30 1.50
-9 0 0 0.00 1.70
-9 0 0 -1.80 1.50
-10 0 0 6.30 2.30
-10 0 0 0.70 2.20
-10 0 0 5.60 1.90
-10 0 0 4.60 1.70
-10 0 0 5.60 2.00
10 0 0 4.50 1.90
11 0 0 -2.30 1.60
-11 0 0 1.20 1.50
-11 0 0 -0.70 2.30
-11 0 0 1.30 1.60
-11 0 0 2.70 2.00
-11 0 0 1.40 2.10
-1 -1 0 409.96 6.60
1 -1 0 414.96 7.00
-1 -1 0 410.76 6.60
-1 -1 0 407.16 6.90
-1 -1 0 406.36 6.50
1 -1 0 386.16 6.70
1 1 0 408.86 6.80
-1 1 0 398.36 6.40
-1 1 0 378.86 6.50
-1 1 0 408.46 6.50
2 -1 0 117.99 3.60
-2 -1 0 116.89 2.80
2 -1 0 118.19 2.40
-2 -1 0 112.29 2.60
2 -1 0 118.29 2.40
2 -1 0 119.39 2.60
-2 -1 0 113.99 2.50
-2 -1 0 115.09 2.60
2 1 0 115.49 2.50
2 1 0 116.49 2.50
-2 1 0 119.39 2.60
2 1 0 113.69 3.30
-2 1 0 114.19 2.60
-2 1 0 115.19 2.50
2 1 0 114.89 2.60
-2 1 0 113.59 2.50
-2 1 0 114.99 3.10
3 -1 0 96.99 2.20
3 -1 0 97.69 2.30
3 -1 0 94.09 3.20
-3 -1 0 94.99 2.60
-3 -1 0 91.79 2.40
3 -1 0 92.99 2.60
-3 -1 0 94.79 2.80
-3 1 0 96.19 2.60
-3 1 0 92.79 2.50
3 1 0 94.29 2.30
-3 1 0 94.59 3.20
-3 1 0 93.29 2.50
-3 1 0 95.49 2.40
3 1 0 95.59 2.80
3 1 0 94.19 2.60
3 1 0 96.99 2.30
-4 -1 0 -0.20 0.90
-4 -1 0 0.20 0.90
-4 -1 0 0.20 1.10
4 -1 0 -1.10 0.90
4 -1 0 -0.70 1.20
-4 1 0 -0.30 1.10
-4 1 0 -0.30 0.90
4 1 0 0.50 0.80
-4 1 0 -1.70 0.80
4 1 0 -0.10 0.80
-4 1 0 -0.60 0.90
-4 1 0 1.10 0.90
4 1 0 -0.20 0.90
4 1 0 1.40 1.20
-5 -1 0 0.10 0.90
-5 -1 0 1.50 1.00
-5 -1 0 0.20 1.20
-5 -1 0 1.10 1.00
5 -1 0 0.60 1.00
-5 -1 0 1.20 1.20
5 -1 0 1.70 0.80
5 -1 0 0.50 0.80
5 1 0 0.50 0.80
-5 1 0 1.00 1.10
-5 1 0 0.70 1.30
-5 1 0 0.90 1.00
5 1 0 0.50 0.80
5 1 0 0.60 1.00
-5 1 0 0.40 1.00
-5 1 0 0.80 0.90
5 1 0 0.70 1.20
-6 -1 0 737.43 13.70
-6 -1 0 712.13 12.80
6 -1 0 714.23 11.80
-6 -1 0 693.63 12.70
-6 -1 0 705.93 13.80
6 -1 0 709.23 11.80
-6 -1 0 736.53 14.70
6 -1 0 726.63 13.30
6 1 0 716.33 12.90
6 1 0 709.13 12.00
-6 1 0 678.53 13.50
-6 1 0 720.33 14.60
-6 1 0 696.63 12.60
-6 1 0 723.83 13.30
-6 1 0 727.33 12.80
6 1 0 694.13 11.90
6 1 0 722.73 13.60
-7 -1 0 59.49 4.00
-7 -1 0 61.99 3.30
7 -1 0 62.69 2.00
-7 -1 0 63.99 2.90
7 -1 0 61.09 2.00
-7 -1 0 63.39 2.90
7 -1 0 66.29 3.30
-7 -1 0 65.39 3.00
-7 1 0 62.39 2.90
7 1 0 58.59 2.10
-7 1 0 61.69 3.30
-7 1 0 58.39 2.90
-7 1 0 56.99 2.90
7 1 0 60.89 2.90
-7 1 0 60.09 3.90
7 1 0 60.09 2.20
7 1 0 67.79 5.50
8 -1 0 23.90 1.20
-8 -1 0 19.70 2.90
-8 -1 0 29.10 2.60
-8 -1 0 22.40 2.60
8 -1 0 24.10 2.50
-8 -1 0 22.50 2.30
-8 -1 0 20.10 2.10
8 1 0 23.20 2.00
8 1 0 26.60 2.80
8 1 0 24.30 2.30
-8 1 0 26.00 2.40
-8 1 0 23.00 2.60
-8 1 0 19.90 2.90
-8 1 0 24.50 2.30
8 1 0 21.80 1.40
-8 1 0 15.90 1.90
9 -1 0 15.00 2.30
-9 -1 0 20.20 2.50
-9 -1 0 15.60 2.60
-9 -1 0 17.70 3.00
-9 -1 0 13.50 2.00
-9 -1 0 14.70 2.20
-9 1 0 15.70 2.20
-9 1 0 12.80 2.70
-9 1 0 14.70 2.00
9 1 0 16.10 2.40
-9 1 0 16.90 2.50
-9 1 0 15.40 2.20
-10 -1 0 -1.10 1.80
-10 -1 0 2.90 1.80
-10 -1 0 -0.50 1.80
-10 -1 0 3.90 2.40
10 -1 0 4.20 1.90
-10 1 0 3.80 2.10
-10 1 0 0.80 2.20
-10 1 0 1.40 1.60
-10 1 0 0.60 1.70
-10 1 0 2.50 1.80
10 1 0 -0.70 1.60
-11 -1 0 1.70 1.70
-11 -1 0 -0.70 2.30
11 -1 0 1.70 1.90
-11 -1 0 2.20 2.00
-11 -1 0 1.30 2.00
-11 1 0 0.20 1.50
-11 1 0 5.00 2.20
-11 1 0 0.50 1.60
-11 1 0 -1.50 2.30
-11 1 0 1.00 2.00
11 1 0 1.60 2.00
0 -2 0 1196.68 30.00
0 2 0 1235.78 30.20
-1 -2 0 47.80 1.70
1 -2 0 50.29 1.70
-1 -2 0 48.60 1.60
1 -2 0 48.60 1.90
-1 -2 0 48.40 1.90
1 -2 0 50.79 1.60
-1 -2 0 48.80 1.60
-1 -2 0 49.50 1.70
1 2 0 47.40 1.60
-1 2 0 50.39 1.70
-1 2 0 49.30 1.90
-1 2 0 47.80 2.20
1 2 0 46.10 1.70
-1 2 0 49.20 1.60
-1 2 0 48.70 1.60
1 2 0 48.50 1.70
1 2 0 49.90 1.70
1 2 0 46.00 1.80
-2 -2 0 2667.93 58.39
-2 2 0 2858.01 73.89
-3 -2 0 87.49 2.80
3 -2 0 86.99 2.50
-3 -2 0 82.29 2.50
3 -2 0 88.39 3.20
3 -2 0 83.89 2.40
-3 -2 0 82.89 2.60
-3 -2 0 85.69 2.50
-3 -2 0 83.89 3.30
3 -2 0 84.59 2.30
-3 2 0 87.79 3.30
3 2 0 85.99 2.60
-3 2 0 86.19 2.40
3 2 0 86.89 2.40
3 2 0 87.19 2.40
3 2 0 86.49 2.90
-3 2 0 86.49 2.40
-3 2 0 81.39 2.40
-4 -2 0 108.89 3.50
4 -2 0 114.49 2.80
-4 -2 0 109.39 3.10
-4 -2 0 105.59 3.50
-4 -2 0 112.29 3.20
4 -2 0 112.29 2.80
4 -2 0 104.69 3.10
4 -2 0 114.79 4.00
-4 2 0 116.29 4.00
4 2 0 109.79 2.90
-4 2 0 111.59 3.10
-4 2 0 108.09 3.40
4 2 0 112.19 3.60
4 2 0 112.99 2.90
4 2 0 113.89 3.20
-4 2 0 113.09 3.00
5 -2 0 10.20 1.40
5 -2 0 11.60 1.80
5 -2 0 12.40 1.20
-5 -2 0 12.10 1.50
-5 -2 0 8.30 1.40
-5 -2 0 9.60 1.60
5 -2 0 12.90 1.20
5 2 0 13.50 1.80
-5 2 0 12.30 1.40
-5 2 0 10.60 1.80
5 2 0 13.70 1.50
-5 2 0 10.70 1.40
5 2 0 14.00 1.30
-5 2 0 11.20 1.50
-5 2 0 11.90 1.40
5 2 0 11.80 1.20
6 -2 0 108.09 3.70
-6 -2 0 100.09 4.10
-6 -2 0 109.29 3.60
-6 -2 0 105.29 3.50
6 -2 0 114.19 4.60
-6 -2 0 105.59 3.50
6 -2 0 110.39 2.80
6 -2 0 103.09 2.80
-6 -2 0 102.79 4.70
6 2 0 103.19 3.00
-6 2 0 109.19 3.70
6 2 0 108.49 3.60
6 2 0 109.29 4.10
-6 2 0 101.29 4.10
-6 2 0 108.69 3.40
6 2 0 108.09 3.00
-6 2 0 106.59 3.40
-6 2 0 102.89 4.60
7 -2 0 3.30 0.90
7 -2 0 2.70 0.90
-7 -2 0 4.00 1.50
-7 -2 0 4.50 1.50
-7 -2 0 1.80 1.30
7 -2 0 3.90 1.50
-7 -2 0 2.80 1.70
-7 -2 0 3.50 1.60
7 2 0 4.30 1.40
-7 2 0 4.40 1.80
-7 2 0 1.60 1.30
7 2 0 2.70 1.00
7 2 0 2.70 1.50
-7 2 0 2.30 1.40
7 2 0 4.10 1.60
-7 2 0 2.90 1.40
-7 2 0 1.50 1.20
-8 -2 0 -0.70 1.50
-8 -2 0 -2.50 1.60
-8 -2 0 3.30 1.90
8 -2 0 -0.10 1.50
8 -2 0 0.60 0.70
-8 -2 0 -1.00 1.40
-8 -2 0 1.30 1.40
8 2 0 -0.10 1.50
-8 2 0 0.00 1.30
8 2 0 -2.60 1.40
-8 2 0 0.80 1.30
8 2 0 0.30 0.90
8 2 0 0.20 0.90
-8 2 0 5.10 1.60
-8 2 0 1.50 2.00
-8 2 0 1.50 1.60
-9 -2 0 1.90 2.00
-9 -2 0 2.30 1.60
-9 -2 0 1.20 1.60
9 -2 0 1.70 1.60
-9 -2 0 0.50 1.80
-9 -2 0 4.30 1.80
-9 2 0 0.40 2.00
9 2 0 1.20 0.70
-9 2 0 1.30 1.70
9 2 0 2.50 1.50
-9 2 0 0.30 1.30
-9 2 0 1.40 1.60
-9 2 0 0.30 1.60
-10 -2 0 4.30 2.00
-10 -2 0 5.40 2.20
-10 -2 0 5.40 2.90
-10 -2 0 4.80 1.70
-10 -2 0 7.30 2.00
-10 -2 0 4.10 2.30
-10 2 0 7.50 1.90
-10 2 0 6.90 2.00
10 2 0 7.90 2.90
-10 2 0 4.30 2.50
10 2 0 4.60 1.60
-10 2 0 7.50 2.20
-10 2 0 6.10 2.00
11 -2 0 2.50 2.00
-11 -2 0 1.30 2.20
-11 -2 0 3.70 1.80
-11 -2 0 1.90 2.00
-11 -2 0 3.50 1.70
-11 -2 0 1.10 3.00
-11 2 0 3.40 1.70
-11 2 0 -1.20 2.20
-11 2 0 3.30 2.00
-11 2 0 4.00 1.90
-11 2 0 3.40 2.00
0 -3 0 0.70 0.90
0 -3 0 1.70 1.10
0 -3 0 -1.70 1.00
0 -3 0 -0.80 1.10
0 3 0 -1.10 0.90
0 3 0 0.30 1.00
0 3 0 1.00 0.90
0 3 0 0.20 1.00
0 3 0 -0.50 0.90
-1 -3 0 69.99 2.30
1 -3 0 68.89 2.30
-1 -3 0 72.09 2.30
1 -3 0 72.99 2.20
1 -3 0 71.59 2.80
-1 -3 0 72.09 2.20
1 -3 0 73.39 2.60
1 -3 0 75.39 2.30
-1 -3 0 74.59 2.70
-1 -3 0 75.39 2.50
-1 3 0 71.99 2.30
-1 3 0 74.39 2.20
-1 3 0 73.59 2.90
-1 3 0 72.19 2.20
1 3 0 74.39 2.40
1 3 0 69.09 2.20
1 3 0 71.99 2.30
1 3 0 70.89 2.60
-1 3 0 75.99 2.70
-2 -3 0 7.10 1.40
-2 -3 0 5.90 1.10
2 -3 0 4.70 1.00
2 -3 0 4.70 0.70
-2 -3 0 5.10 1.20
2 -3 0 5.40 1.00
-2 -3 0 5.90 1.20
-2 -3 0 2.70 1.00
2 -3 0 2.10 1.10
-2 3 0 1.90 1.10
-2 3 0 3.80 1.00
-2 3 0 4.80 1.00
2 3 0 4.80 1.10
2 3 0 5.30 1.10
-2 3 0 4.30 1.00
-2 3 0 4.50 1.20
2 3 0 4.60 1.10
2 3 0 3.40 1.10
2 3 0 3.10 1.10
-3 -3 0 170.58 4.80
3 -3 0 171.58 4.70
-3 -3 0 167.78 4.00
3 -3 0 173.98 3.70
3 -3 0 176.38 3.70
3 -3 0 172.18 3.80
-3 -3 0 172.28 4.30
3 3 0 168.88 4.30
3 3 0 171.08 4.20
3 3 0 168.98 3.90
-3 3 0 167.78 3.70
3 3 0 167.38 3.90
-3 3 0 171.58 3.90
-3 3 0 176.18 4.80
-3 3 0 171.68 4.00
-4 -3 0 180.38 4.50
-4 -3 0 187.88 4.90
-4 -3 0 187.48 4.50
4 -3 0 181.98 4.20
-4 -3 0 179.18 4.30
4 -3 0 186.88 5.40
-4 -3 0 197.58 5.80
4 -3 0 181.28 4.00
4 -3 0 179.48 4.00
4 3 0 181.58 4.10
4 3 0 179.78 4.50
-4 3 0 180.08 4.30
-4 3 0 186.08 5.40
4 3 0 173.58 4.50
-4 3 0 182.18 4.30
4 3 0 183.98 4.80
-4 3 0 189.18 4.40
-5 -3 0 12.60 2.10
-5 -3 0 14.30 1.60
5 -3 0 14.40 1.30
5 -3 0 10.10 1.40
-5 -3 0 12.60 1.60
-5 -3 0 12.70 1.70
5 -3 0 14.50 1.30
5 -3 0 11.50 1.90
-5 -3 0 10.40 1.50
-5 3 0 12.20 1.50
5 3 0 12.90 1.40
5 3 0 12.80 1.40
5 3 0 11.00 1.50
-5 3 0 14.10 1.60
-5 3 0 10.80 1.90
5 3 0 15.30 1.90
-5 3 0 10.20 1.40
-5 3 0 9.10 1.60
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3 1 9 96.49 2.80
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-5 -1 -9 9.40 1.30
-5 -1 -9 7.60 1.50
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-5 1 -9 6.60 1.80
-6 -1 -9 2.20 2.10
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-6 -1 -9 0.50 0.80
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8 -2 -9 2.80 2.10
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8 -2 -9 3.70 2.50
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7 -2 -9 2.60 2.00
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7 2 -9 5.00 2.20
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5 -2 -9 24.20 2.90
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-5 2 9 19.20 3.50
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5 2 -9 23.70 3.00
5 2 -9 21.60 2.70
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-5 2 9 21.50 2.90
4 -2 -9 0.80 1.80
-4 -2 9 3.30 1.70
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4 -2 -9 3.00 2.00
4 -2 -9 2.20 1.90
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4 2 -9 1.30 1.80
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4 2 -9 7.10 2.10
-4 2 9 0.90 1.40
4 2 -9 2.00 1.80
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3 -2 -9 46.60 3.20
3 -2 -9 51.19 2.70
3 -2 -9 54.89 4.20
3 -2 -9 50.59 3.50
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3 2 -9 51.79 3.40
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3 2 -9 57.69 4.20
3 2 -9 56.79 4.30
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3 2 -9 55.99 3.40
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-2 -2 9 86.69 4.00
2 -2 -9 90.79 3.00
-2 -2 9 88.49 1.80
-2 -2 9 90.69 3.70
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2 -2 -9 84.69 3.90
2 -2 -9 87.59 3.90
2 -2 -9 94.39 4.30
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2 2 -9 86.99 4.10
-2 2 9 87.99 3.80
2 2 -9 94.39 4.20
2 2 -9 90.19 3.90
-2 2 9 81.99 4.40
-2 2 9 91.29 4.60
2 2 -9 90.19 5.40
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2 2 -9 94.19 3.90
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1 -2 -9 5.00 0.90
1 -2 -9 4.40 1.60
1 -2 -9 5.90 1.90
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-1 -2 9 3.40 1.40
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1 -2 -9 6.50 1.70
1 2 -9 5.20 1.50
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1 2 -9 7.30 2.30
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-1 2 9 5.60 1.50
1 2 -9 5.50 1.80
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1 2 -9 5.60 1.60
1 2 -9 3.00 1.60
0 -2 -9 1.60 0.70
0 -2 -9 1.50 1.40
0 -2 9 1.40 1.00
0 -2 -9 -1.00 1.30
0 -2 9 -0.10 1.40
0 -2 9 0.80 1.40
0 -2 9 1.20 1.00
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0 2 -9 1.20 1.30
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0 2 9 1.40 1.20
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1 -2 9 6.80 1.80
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1 -2 9 8.80 1.50
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1 2 9 9.80 1.70
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-1 2 -9 6.80 1.50
1 2 9 7.30 1.20
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-1 2 -9 6.60 1.50
1 2 9 6.90 0.90
2 -2 9 0.50 1.40
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-2 -2 -9 0.30 0.80
2 -2 9 -1.00 0.90
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2 2 9 0.30 0.80
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2 2 9 -0.20 1.00
3 -2 9 41.60 1.80
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3 -2 9 43.90 3.60
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-3 -2 -9 43.50 2.30
-3 -2 -9 42.00 2.30
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3 2 9 45.20 2.10
-3 2 -9 40.20 2.20
-3 2 -9 43.10 3.70
-4 -2 -9 174.38 4.30
-4 -2 -9 169.68 4.60
-4 -2 -9 172.68 4.30
-4 -2 -9 176.78 5.00
4 2 9 168.18 3.60
-4 2 -9 178.88 6.60
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-4 2 -9 175.38 4.10
4 2 9 171.58 3.60
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-5 -2 -9 11.20 1.80
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7 -3 -9 3.20 2.20
-7 -3 9 0.70 2.80
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7 -3 -9 4.90 2.40
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5 -3 -9 20.90 3.00
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5 -3 -9 16.70 2.20
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5 3 -9 19.40 2.60
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4 3 -9 20.80 2.50
-3 -3 9 24.70 2.50
-3 -3 9 23.20 3.30
3 -3 -9 21.60 2.70
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3 -3 -9 23.40 2.90
3 -3 -9 26.20 2.80
3 -3 -9 23.00 2.30
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3 3 -9 23.70 2.70
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2 -3 -9 -1.20 1.60
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1 -3 -9 22.90 2.60
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1 -3 -9 26.10 2.80
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1 -3 -9 27.40 3.10
1 -3 -9 18.30 1.90
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1 -3 9 0.50 0.50
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1 -3 9 1.00 1.60
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3 -3 9 14.30 1.30
3 -3 9 8.80 2.20
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3 3 9 10.40 1.40
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4 -3 9 52.89 1.40
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4 3 9 57.19 2.10
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6 4 -9 2.80 2.10
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-5 -4 9 18.40 2.70
5 -4 -9 22.20 3.00
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5 4 -9 20.00 2.80
5 4 -9 18.80 2.50
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4 -4 -9 0.80 2.70
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4 -4 -9 1.60 1.50
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4 -4 -9 4.70 2.10
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4 4 -9 1.50 2.60
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4 4 -9 -0.10 1.90
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3 -4 -9 68.29 3.80
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3 -4 -9 69.09 3.50
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3 4 -9 67.89 3.70
3 4 -9 80.79 5.90
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2 -4 -9 5.20 2.10
2 -4 -9 2.70 1.60
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2 -4 -9 2.90 1.30
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2 4 -9 4.60 1.90
2 4 -9 7.00 1.70
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2 4 -9 5.20 1.80
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1 -4 -9 155.18 5.20
1 -4 -9 168.98 5.40
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1 -4 -9 159.78 4.80
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1 4 -9 156.78 5.00
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1 4 -9 169.48 5.40
1 4 -9 167.98 6.40
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1 4 -9 160.38 4.70
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0 -4 9 7.30 1.40
0 -4 -9 6.10 1.30
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0 -4 9 7.10 1.40
0 -4 -9 8.30 1.80
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0 4 -9 8.50 1.40
0 4 -9 7.20 1.70
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0 4 9 10.10 1.80
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1 -4 9 39.10 2.60
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1 -4 9 42.90 3.90
1 -4 9 40.70 1.60
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4 -1 -13 -5.00 2.10
-4 -1 13 0.10 2.00
-4 -1 13 1.20 1.90
4 1 -13 -2.20 1.80
4 1 -13 4.90 2.70
-4 1 13 -1.60 2.50
-4 1 13 0.00 1.90
3 -1 -13 -2.40 2.10
-3 -1 13 3.00 1.80
3 -1 -13 -1.70 2.00
3 -1 -13 -0.70 2.10
-3 -1 13 -2.70 2.00
-3 -1 13 0.40 2.00
3 1 -13 2.80 2.40
-3 1 13 2.10 1.80
3 1 -13 1.00 2.20
3 1 -13 -1.30 1.80
-2 -1 13 1.80 1.50
2 -1 -13 1.40 2.20
-2 -1 13 1.10 2.30
2 -1 -13 -0.90 1.80
-2 -1 13 3.10 2.00
-2 -1 13 0.50 1.50
2 -1 -13 0.40 2.40
2 1 -13 2.50 1.90
2 1 -13 2.70 2.30
-2 1 13 0.60 2.00
-2 1 13 -2.10 1.50
-2 1 13 1.70 1.60
2 1 -13 0.80 2.50
-2 1 13 -0.10 1.50
-1 -1 13 -0.10 1.50
1 -1 -13 3.70 1.90
-1 -1 13 -0.90 1.70
-1 -1 13 0.80 1.20
1 -1 -13 0.00 1.90
-1 -1 13 -1.10 1.20
1 -1 -13 0.60 2.90
1 1 -13 2.20 1.80
-1 1 13 -1.20 1.30
-1 1 13 -0.90 1.80
-1 1 13 -0.50 1.10
1 1 -13 2.10 2.00
-1 1 13 1.80 1.40
1 1 -13 -1.60 1.60
0 -1 -13 7.00 2.10
0 -1 -13 5.70 2.10
0 -1 13 4.70 2.90
0 -1 -13 5.30 2.00
0 -1 13 3.30 1.70
0 1 13 4.20 1.60
0 1 -13 5.80 2.50
0 1 -13 4.60 2.00
0 1 -13 4.90 2.00
0 1 13 5.90 0.90
0 1 -13 5.60 2.10
-1 -1 -13 2.70 2.00
-1 -1 -13 5.40 1.90
1 -1 13 1.80 1.50
1 -1 13 4.60 1.70
-1 -1 -13 6.00 2.00
-1 1 -13 2.30 1.80
-1 1 -13 1.20 1.70
1 1 13 1.00 1.50
-1 1 -13 6.40 1.80
-1 1 -13 3.40 1.80
1 1 13 2.20 1.30
-2 -1 -13 0.70 1.60
-2 -1 -13 1.60 1.60
-2 -1 -13 -1.10 1.50
2 -1 13 -1.20 1.20
-2 1 -13 3.50 1.70
-2 1 -13 1.60 1.50
2 1 13 0.90 1.10
-2 1 -13 -0.20 1.40
3 -1 13 1.20 0.90
-3 -1 -13 1.40 1.40
-3 -1 -13 2.30 1.40
3 -1 13 0.90 1.30
-3 1 -13 1.60 1.40
-3 1 -13 4.10 1.70
3 1 13 0.60 0.90
-3 1 -13 0.40 1.40
-3 1 -13 -2.60 1.50
-4 -1 -13 10.70 1.90
-4 -1 -13 7.60 1.70
-4 1 -13 8.50 1.70
-4 1 -13 7.60 2.30
-4 -2 13 0.10 1.90
4 -2 -13 -1.20 2.00
-4 -2 13 -0.80 1.80
-4 -2 13 -1.90 2.50
4 2 -13 1.00 2.10
-4 2 13 -2.10 4.00
4 2 -13 1.60 2.20
4 2 -13 0.90 1.90
-4 2 13 -0.70 1.80
-3 -2 13 1.50 1.70
3 -2 -13 -0.50 2.20
-3 -2 13 -2.20 2.20
3 -2 -13 -4.40 2.10
3 -2 -13 -2.10 2.10
3 2 -13 -1.70 2.20
3 2 -13 4.70 2.40
3 2 -13 -0.90 1.80
-3 2 13 0.90 2.10
-3 2 13 1.90 1.80
2 -2 -13 9.90 2.60
-2 -2 13 6.20 2.30
-2 -2 13 12.60 2.10
-2 -2 13 4.50 2.80
2 -2 -13 11.60 2.60
2 -2 -13 9.20 2.40
-2 -2 13 9.60 1.80
-2 2 13 5.10 2.00
-2 2 13 10.40 1.90
2 2 -13 8.40 2.50
2 2 -13 10.80 2.30
-2 2 13 14.00 2.70
2 2 -13 8.50 2.10
2 2 -13 8.30 2.40
-2 2 13 9.80 2.10
-1 -2 13 9.10 1.60
1 -2 -13 10.70 2.60
1 -2 -13 7.70 2.40
1 -2 -13 5.70 2.10
-1 -2 13 9.40 2.40
-1 2 13 3.60 1.70
-1 2 13 8.40 1.60
-1 2 13 3.70 1.50
1 2 -13 3.20 2.20
1 2 -13 6.00 2.50
1 2 -13 5.40 2.00
1 2 -13 3.90 2.00
1 2 -13 6.60 2.10
-1 2 13 5.30 2.30
0 -2 -13 6.20 2.00
0 -2 -13 6.20 2.20
0 -2 -13 8.60 2.60
0 -2 13 5.90 2.00
0 -2 13 6.80 3.30
0 2 -13 4.70 2.10
0 2 -13 6.80 2.00
0 2 13 9.50 1.00
0 2 13 6.80 1.60
0 2 13 12.30 2.50
0 2 -13 5.90 2.10
0 2 -13 4.90 2.40
-1 -2 -13 0.50 1.80
-1 -2 -13 1.60 1.70
1 -2 13 -1.00 1.50
-1 2 -13 0.50 1.90
-1 2 -13 0.80 1.60
-1 2 -13 -0.50 1.40
-1 2 -13 0.90 1.60
1 2 13 0.60 1.00
1 2 13 2.20 1.60
2 -2 13 4.30 2.00
-2 -2 -13 6.60 1.80
-2 -2 -13 3.70 1.70
2 2 13 6.70 1.70
-2 2 -13 6.90 1.80
-2 2 -13 4.30 1.70
-2 2 -13 5.30 1.80
3 -2 13 6.20 1.10
-3 -2 -13 4.90 1.50
3 -2 13 1.90 1.70
-3 -2 -13 3.30 1.70
-3 2 -13 -1.30 1.80
-3 2 -13 1.00 1.40
-3 2 -13 4.60 1.60
3 2 13 2.50 1.50
-3 2 -13 4.30 1.90
-4 -2 -13 10.00 1.70
-4 2 -13 6.50 1.90
4 2 13 6.40 0.80
-4 2 -13 8.00 1.70
4 2 13 7.70 0.80
-4 2 -13 7.90 1.70
4 -3 -13 5.60 2.60
-4 -3 13 0.70 3.80
-4 -3 13 2.00 2.80
-4 -3 13 7.40 2.20
-4 3 13 6.40 2.50
-4 3 13 7.60 2.40
4 3 -13 3.50 2.50
-4 3 13 3.80 1.60
4 3 -13 1.70 2.10
4 3 -13 6.00 2.10
-3 -3 13 2.00 2.60
-3 -3 13 0.20 1.60
-3 3 13 -1.80 2.00
-3 3 13 3.20 1.80
3 3 -13 0.50 1.70
3 3 -13 0.70 2.00
2 -3 -13 2.50 2.20
-2 -3 13 4.10 2.60
2 -3 -13 0.90 2.00
-2 -3 13 1.10 1.50
-2 -3 13 5.60 1.50
-2 -3 13 -0.20 2.00
2 -3 -13 -1.30 2.00
-2 3 13 3.80 2.70
-2 3 13 5.50 1.80
2 3 -13 0.60 2.30
2 3 -13 3.60 2.30
2 3 -13 6.20 2.10
2 3 -13 1.60 2.00
2 3 -13 2.10 1.80
-2 3 13 4.60 3.80
1 -3 -13 8.80 2.60
1 -3 -13 8.50 2.40
-1 -3 13 7.60 1.60
-1 -3 13 10.30 2.40
-1 -3 13 7.20 2.50
-1 -3 13 11.40 1.60
-1 3 13 9.50 1.90
1 3 -13 9.60 2.10
1 3 -13 10.00 2.30
-1 3 13 9.40 1.70
1 3 -13 12.00 2.80
1 3 -13 10.00 2.20
-1 3 13 11.10 2.00
1 3 -13 4.40 2.50
-1 3 13 14.40 2.70
0 -3 -13 0.90 1.60
0 -3 -13 0.10 1.80
0 -3 -13 3.50 2.10
0 3 -13 -1.70 2.00
0 3 13 1.00 1.00
0 3 13 -0.60 0.80
0 3 -13 1.70 1.60
0 3 13 1.00 1.70
0 3 -13 0.00 1.80
0 3 -13 3.70 2.00
0 3 -13 1.70 1.60
-1 -3 -13 -3.30 1.70
1 -3 13 -1.40 1.50
-1 -3 -13 0.80 1.70
-1 -3 -13 2.00 1.80
1 3 13 -0.30 2.80
-1 3 -13 1.70 2.20
-1 3 -13 0.70 1.60
-1 3 -13 1.40 1.50
-1 3 -13 0.20 1.60
2 -3 13 13.10 2.00
-2 -3 -13 13.70 2.20
-2 3 -13 21.40 2.40
-2 3 -13 12.40 1.90
2 3 13 18.90 2.10
2 3 13 17.30 2.20
-2 3 -13 8.00 2.60
-3 -3 -13 4.10 1.70
-3 -3 -13 5.70 1.70
3 -3 13 0.30 0.80
-3 3 -13 -2.60 1.80
-3 3 -13 2.50 1.80
-3 3 -13 1.90 1.40
3 -4 -13 7.00 2.60
-3 -4 13 6.10 2.80
-3 -4 13 6.90 2.10
-3 4 13 8.20 2.10
-3 4 13 9.20 2.20
-3 4 13 4.90 2.20
3 4 -13 7.70 3.90
3 4 -13 6.80 2.20
3 4 -13 5.20 1.90
-2 -4 13 7.20 2.60
2 -4 -13 5.00 2.50
-2 -4 13 9.30 1.90
2 -4 -13 10.80 2.70
-2 4 13 10.80 2.10
2 4 -13 6.10 2.20
2 4 -13 8.60 2.00
-2 4 13 5.60 1.80
2 4 -13 7.50 3.10
2 4 -13 11.90 2.70
-2 4 13 6.60 1.90
1 -4 -13 5.10 2.10
-1 -4 13 2.90 2.60
-1 -4 13 1.80 1.30
-1 -4 13 0.50 1.80
1 -4 -13 0.40 2.90
1 -4 -13 -1.10 1.80
1 4 -13 3.20 2.00
-1 4 13 2.20 1.40
1 4 -13 4.40 1.80
-1 4 13 1.00 1.40
1 4 -13 1.80 2.50
1 4 -13 0.10 1.60
1 4 -13 -1.80 2.10
-1 4 13 1.50 1.10
-1 4 13 0.50 2.30
0 -4 -13 2.00 1.90
0 -4 13 2.20 1.80
0 -4 -13 -0.50 2.20
0 -4 13 2.30 2.00
0 -4 -13 0.50 2.10
0 4 13 1.10 0.70
0 4 -13 0.10 1.30
0 4 -13 -0.50 1.50
0 4 -13 -1.40 2.20
0 4 13 2.50 2.00
0 4 13 1.10 0.90
0 4 -13 2.90 2.00
0 4 -13 0.00 1.80
0 4 13 2.40 1.10
-1 -4 -13 -1.00 1.70
1 -4 13 3.60 1.90
1 -4 13 -0.50 1.80
-1 -4 -13 0.00 1.80
-1 4 -13 -1.10 1.20
-1 4 -13 -0.80 1.30
1 4 13 1.20 1.70
-1 4 -13 -1.10 1.50
-1 4 -13 -0.10 1.60
-1 4 -13 -3.30 1.90
-2 -4 -13 1.40 1.70
-2 -4 -13 2.10 0.60
2 -4 13 -0.10 1.80
-2 -4 -13 -1.00 1.70
2 -4 13 0.20 1.30
-2 4 -13 -0.70 1.10
-2 4 -13 3.20 1.60
2 4 13 3.50 2.30
-2 4 -13 0.90 1.70
2 4 13 2.30 1.30
-2 4 -13 1.30 1.30
-3 -4 -13 0.80 0.80
-3 -4 -13 2.10 1.70
3 -4 13 0.80 1.80
-3 -4 -13 0.30 1.50
-3 4 -13 -0.30 1.40
-3 4 -13 1.50 1.30
3 4 13 2.60 1.40
3 4 13 0.30 1.00
-3 4 -13 0.40 1.10
2 -5 -13 0.70 1.00
-2 -5 13 1.10 1.40
-2 -5 13 7.70 2.70
-2 -5 13 3.00 1.90
-2 5 13 0.90 1.30
2 5 -13 -1.70 2.60
2 5 -13 1.10 2.40
2 5 -13 -2.80 2.60
2 5 -13 3.50 1.50
2 5 -13 1.80 1.90
-2 5 13 3.10 1.80
-1 -5 13 0.70 1.30
1 -5 -13 0.00 2.10
1 -5 -13 -0.30 0.90
1 -5 -13 0.20 2.00
-1 -5 13 -0.60 2.10
-1 -5 13 -0.90 1.00
1 5 -13 -0.70 1.30
1 5 -13 -1.00 1.70
1 5 -13 -3.30 2.60
1 5 -13 1.90 1.80
-1 5 13 -1.10 0.80
-1 5 13 0.40 1.40
-1 5 13 -1.60 1.20
0 -5 -13 1.00 2.00
0 -5 13 1.90 2.20
0 -5 -13 0.00 0.90
0 -5 13 0.50 0.60
0 -5 13 2.50 1.90
0 -5 -13 -0.90 1.90
0 5 13 -0.70 1.00
0 5 -13 -1.70 1.20
0 5 -13 3.20 1.70
0 5 -13 1.90 1.90
0 5 13 6.80 3.60
0 5 13 1.90 1.10
0 5 -13 -1.90 2.30
1 -5 13 6.20 2.40
-1 -5 -13 2.50 1.00
-1 -5 -13 3.40 1.90
1 -5 13 3.70 1.80
-1 5 -13 1.80 1.80
-1 5 -13 5.40 2.00
-1 5 -13 2.90 1.50
1 5 13 3.10 1.50
1 5 13 2.70 1.80
-1 5 -13 0.40 2.30
-1 5 -13 1.60 1.70
2 -5 13 0.10 2.00
2 -5 13 2.60 2.70
-2 -5 -13 2.40 1.10
-2 -5 -13 2.00 1.70
-2 -5 -13 -4.20 1.70
2 5 13 2.00 1.60
-2 5 -13 -2.90 1.90
-2 5 -13 0.20 1.10
-2 5 -13 1.10 1.10
-2 5 -13 2.70 1.70
-2 5 -13 0.10 1.80
2 5 13 -0.90 1.60
0 -6 13 7.40 2.70
-2 0 14 6.90 1.80
-2 0 14 9.70 1.70
2 0 -14 7.40 2.40
-1 0 14 2.00 1.00
1 0 -14 1.60 1.80
1 0 -14 2.90 2.10
1 0 -14 1.90 2.10
-1 0 14 -0.50 1.70
-1 0 14 0.50 1.00
0 0 -14 2.60 1.80
0 0 -14 -0.10 1.80
0 0 14 2.50 1.60
0 0 14 2.00 1.80
-1 0 -14 -4.40 2.20
-1 0 -14 1.40 1.70
1 0 14 0.10 1.50
1 0 14 0.80 1.30
-1 0 -14 2.10 1.50
-2 -1 14 2.90 1.40
-2 -1 14 0.60 1.60
-2 -1 14 0.90 2.10
-2 1 14 0.60 1.80
2 1 -14 5.80 3.20
2 1 -14 -0.20 1.90
-2 1 14 2.30 1.60
1 -1 -14 -1.20 1.70
-1 -1 14 2.10 1.10
1 -1 -14 -0.70 1.80
1 -1 -14 -3.70 1.80
-1 -1 14 1.80 0.90
1 1 -14 -1.30 1.70
1 1 -14 1.30 1.70
-1 1 14 2.10 1.10
-1 1 14 1.70 1.50
-1 1 14 2.60 1.00
1 1 -14 1.60 1.90
0 -1 14 5.40 1.90
0 -1 14 13.10 2.40
0 -1 -14 5.90 2.40
0 -1 -14 2.30 1.80
0 1 -14 9.80 4.00
0 1 -14 0.90 2.20
0 1 14 5.30 1.80
0 1 -14 4.70 1.80
-1 -1 -14 0.20 1.90
-1 -1 -14 -2.20 1.50
1 -1 14 1.70 1.60
1 -1 14 1.70 1.60
-1 -1 -14 5.80 2.00
-1 1 -14 1.60 1.80
-1 1 -14 0.50 1.70
-1 1 -14 -1.80 1.70
1 1 14 1.40 1.20
1 1 14 3.50 1.90
-1 1 -14 3.20 1.70
1 -2 -14 4.00 2.30
-1 -2 14 1.20 0.90
-1 -2 14 1.70 1.10
-1 -2 14 -1.00 1.80
1 -2 -14 0.10 1.90
1 2 -14 -1.40 1.50
-1 2 14 -1.40 1.00
-1 2 14 0.60 1.40
1 2 -14 -0.50 3.00
-1 2 14 -1.30 1.10
1 2 -14 -0.40 2.00
0 -2 -14 5.10 2.10
0 -2 -14 -2.10 1.80
0 -2 -14 3.00 2.10
0 -2 14 4.30 2.00
0 2 -14 1.80 1.80
0 2 14 3.20 1.30
0 2 -14 1.60 1.60
0 2 -14 -1.00 2.00
0 2 14 4.00 2.30
-1 -2 -14 3.00 2.30
-1 -2 -14 -0.20 1.60
-1 -2 -14 2.30 1.80
-1 2 -14 4.00 1.90
1 2 14 2.00 1.10
1 2 14 3.40 1.80
-1 2 -14 0.10 1.60
-1 2 -14 2.00 1.50
-1 2 -14 -1.20 1.80
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 61080
_shelx_res_file
;
TITL UMD2852D_a.res in P2(1)/n
umd2852d_a.res
created by SHELXL-2018/3 at 15:53:39 on 01-Mar-2023
REM Old TITL UMD2852D in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.192, Rweak 0.012, Alpha 0.022
REM 0.403 for 131 systematic absences, Orientation as input
REM Formula found by SHELXT: C14 N O
CELL 0.71073 9.0478 11.668 11.3885 90 91.523 90
ZERR 4 0.0006 0.0008 0.0007 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 52 72 8 4
EQIV $1 -0.5+X,1.5-Y,-0.5+Z
EQIV $2 1-X,1-Y,1-Z
DFIX 0.87 0.01 N1 H1a
DFIX 0.9 0.01 N2 H2
DFIX 1 0.01 O1 H1
L.S. 10
PLAN 2
SIZE 0.21 0.22 0.24
TEMP 27
CONF
HTAB O1 N2
HTAB N1 O1_$1
HTAB N2 O1_$2
BOND $h
LIST 4
HTAB 2
fmap 2
acta
MORE -1
REM
REM
REM
WGHT 0.047600 0.222900
EXTI 0.009572
FVAR 0.82817
O1 4 0.672893 0.653186 0.466308 11.00000 0.07402 0.05416 =
0.05774 -0.00681 -0.02875 0.00536
N1 3 0.376154 0.737037 0.137022 11.00000 0.08335 0.07058 =
0.06721 0.00813 -0.03730 -0.00350
N2 3 0.653727 0.439348 0.406640 11.00000 0.05278 0.05039 =
0.07078 -0.00201 -0.00537 -0.00001
C1 1 0.462602 0.645128 0.113224 11.00000 0.09614 0.06867 =
0.05166 -0.00372 -0.02594 -0.00931
AFIX 43
H1B 2 0.459562 0.605365 0.042428 11.00000 -1.20000
AFIX 0
C2 1 0.410027 0.774754 0.248046 11.00000 0.05189 0.05572 =
0.05811 0.01045 -0.01375 -0.00982
C3 1 0.352372 0.866582 0.309445 11.00000 0.05684 0.05707 =
0.08489 0.01474 -0.00738 0.00283
AFIX 43
H3 2 0.279287 0.913394 0.276289 11.00000 -1.20000
AFIX 0
C4 1 0.407602 0.885237 0.420671 11.00000 0.07623 0.05308 =
0.07587 -0.00051 0.00566 0.00608
AFIX 43
H4 2 0.372585 0.946906 0.463557 11.00000 -1.20000
AFIX 0
C5 1 0.515428 0.813792 0.471379 11.00000 0.07823 0.05246 =
0.05186 -0.00354 -0.00442 -0.00146
AFIX 43
H5 2 0.549839 0.828481 0.547572 11.00000 -1.20000
AFIX 0
C6 1 0.571921 0.722136 0.411149 11.00000 0.04949 0.04532 =
0.04688 0.00205 -0.00821 -0.00734
C7 1 0.521035 0.701445 0.295193 11.00000 0.04342 0.04782 =
0.04599 0.00383 -0.00606 -0.01044
C8 1 0.554277 0.618538 0.206072 11.00000 0.05983 0.05816 =
0.04620 -0.00182 -0.00918 -0.01027
C9 1 0.664695 0.522720 0.206902 11.00000 0.06794 0.07822 =
0.05480 -0.01821 -0.00531 0.00171
AFIX 23
H9A 2 0.759008 0.552462 0.235646 11.00000 -1.20000
H9B 2 0.677518 0.497638 0.126609 11.00000 -1.20000
AFIX 0
C10 1 0.625562 0.419499 0.280170 11.00000 0.07369 0.05488 =
0.08100 -0.01751 -0.02345 0.00468
AFIX 23
H10A 2 0.521883 0.401214 0.266863 11.00000 -1.20000
H10B 2 0.683237 0.354207 0.255279 11.00000 -1.20000
AFIX 0
C11 1 0.791919 0.386314 0.452049 11.00000 0.05562 0.05164 =
0.07412 0.00345 -0.00534 0.00368
AFIX 23
H11A 2 0.873537 0.411109 0.404706 11.00000 -1.20000
H11B 2 0.784125 0.303640 0.445430 11.00000 -1.20000
AFIX 0
C12 1 0.823277 0.417981 0.578047 11.00000 0.06394 0.06553 =
0.06607 0.01208 -0.00097 -0.00317
AFIX 23
H12A 2 0.733916 0.407145 0.621928 11.00000 -1.20000
H12B 2 0.848746 0.498669 0.581958 11.00000 -1.20000
AFIX 0
C13 1 0.946385 0.349631 0.636072 11.00000 0.07509 0.08958 =
0.08186 0.02243 -0.01553 -0.00248
AFIX 137
H13A 2 0.960198 0.374269 0.716039 11.00000 -1.50000
H13B 2 1.036130 0.361400 0.594605 11.00000 -1.50000
H13C 2 0.921194 0.269711 0.634508 11.00000 -1.50000
AFIX 0
H1 2 0.663723 0.571531 0.438843 11.00000 0.10916
H1A 2 0.313968 0.770585 0.088231 11.00000 0.09655
H2 2 0.580731 0.406979 0.447647 11.00000 0.08939
HKLF 4
REM UMD2852D_a.res in P2(1)/n
REM wR2 = 0.1071, GooF = S = 1.010, Restrained GooF = 1.010 for all data
REM R1 = 0.0383 for 1941 Fo > 4sig(Fo) and 0.0522 for all 2472 data
REM 159 parameters refined using 3 restraints
END
WGHT 0.0476 0.2229
REM Instructions for potential hydrogen bonds
HTAB O1 N2
HTAB N1 O1_$1
HTAB N2 O1_$2
REM Highest difference peak 0.136, deepest hole -0.111, 1-sigma level 0.025
Q1 1 0.5525 0.6624 0.2557 11.00000 0.05 0.14
Q2 1 0.4708 0.7426 0.2775 11.00000 0.05 0.14
;
_shelx_res_checksum 39710
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.67289(11) 0.65319(8) 0.46631(9) 0.0625(3) Uani d 1 . .
N N1 0.37615(16) 0.73704(13) 0.13702(12) 0.0744(4) Uani d 1 . .
N N2 0.65373(13) 0.43935(10) 0.40664(11) 0.0581(3) Uani d 1 . .
C C1 0.4626(2) 0.64513(15) 0.11322(13) 0.0727(5) Uani d 1 . .
H H1B 0.459562 0.605365 0.042428 0.087 Uiso calc 1 . .
C C2 0.41003(15) 0.77475(12) 0.24805(12) 0.0555(4) Uani d 1 . .
C C3 0.35237(17) 0.86658(14) 0.30944(15) 0.0664(4) Uani d 1 . .
H H3 0.279287 0.913394 0.276289 0.080 Uiso calc 1 . .
C C4 0.40760(18) 0.88524(13) 0.42067(15) 0.0683(4) Uani d 1 . .
H H4 0.372585 0.946906 0.463557 0.082 Uiso calc 1 . .
C C5 0.51543(17) 0.81379(12) 0.47138(13) 0.0610(4) Uani d 1 . .
H H5 0.549839 0.828481 0.547572 0.073 Uiso calc 1 . .
C C6 0.57192(14) 0.72214(11) 0.41115(11) 0.0474(3) Uani d 1 . .
C C7 0.52103(13) 0.70145(11) 0.29519(11) 0.0459(3) Uani d 1 . .
C C8 0.55428(15) 0.61854(12) 0.20607(11) 0.0549(3) Uani d 1 . .
C C9 0.66469(18) 0.52272(14) 0.20690(13) 0.0671(4) Uani d 1 . .
H H9A 0.759008 0.552462 0.235646 0.081 Uiso calc 1 . .
H H9B 0.677518 0.497638 0.126609 0.081 Uiso calc 1 . .
C C10 0.62556(19) 0.41950(13) 0.28017(15) 0.0703(4) Uani d 1 . .
H H10A 0.521883 0.401214 0.266863 0.084 Uiso calc 1 . .
H H10B 0.683237 0.354207 0.255279 0.084 Uiso calc 1 . .
C C11 0.79192(15) 0.38631(13) 0.45205(14) 0.0606(4) Uani d 1 . .
H H11A 0.873537 0.411109 0.404706 0.073 Uiso calc 1 . .
H H11B 0.784125 0.303640 0.445430 0.073 Uiso calc 1 . .
C C12 0.82328(17) 0.41798(14) 0.57805(14) 0.0652(4) Uani d 1 . .
H H12A 0.733916 0.407145 0.621928 0.078 Uiso calc 1 . .
H H12B 0.848746 0.498669 0.581958 0.078 Uiso calc 1 . .
C C13 0.9464(2) 0.34963(17) 0.63607(16) 0.0825(5) Uani d 1 . .
H H13A 0.960198 0.374269 0.716039 0.124 Uiso calc 1 . .
H H13B 1.036130 0.361400 0.594605 0.124 Uiso calc 1 . .
H H13C 0.921194 0.269711 0.634508 0.124 Uiso calc 1 . .
H H1 0.664(2) 0.5715(10) 0.4388(17) 0.109(7) Uiso d 1 . .
H H1A 0.3140(18) 0.7706(16) 0.0882(14) 0.097(6) Uiso d 1 . .
H H2 0.5807(16) 0.4070(15) 0.4476(15) 0.089(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 0.0740(6) 0.0542(6) 0.0577(6) 0.0054(5) -0.0287(5) -0.0068(4)
N1 0.0834(9) 0.0706(9) 0.0672(8) -0.0035(7) -0.0373(7) 0.0081(7)
N2 0.0528(7) 0.0504(7) 0.0708(8) 0.0000(5) -0.0054(6) -0.0020(6)
C1 0.0961(12) 0.0687(10) 0.0517(8) -0.0093(9) -0.0259(8) -0.0037(7)
C2 0.0519(7) 0.0557(8) 0.0581(8) -0.0098(6) -0.0138(6) 0.0105(6)
C3 0.0568(8) 0.0571(9) 0.0849(11) 0.0028(7) -0.0074(7) 0.0147(8)
C4 0.0762(10) 0.0531(8) 0.0759(10) 0.0061(7) 0.0057(8) -0.0005(7)
C5 0.0782(10) 0.0525(8) 0.0519(8) -0.0015(7) -0.0044(7) -0.0035(6)
C6 0.0495(7) 0.0453(7) 0.0469(7) -0.0073(5) -0.0082(5) 0.0020(5)
C7 0.0434(6) 0.0478(7) 0.0460(7) -0.0104(5) -0.0061(5) 0.0038(5)
C8 0.0598(8) 0.0582(8) 0.0462(7) -0.0103(6) -0.0092(6) -0.0018(6)
C9 0.0679(9) 0.0782(11) 0.0548(8) 0.0017(8) -0.0053(7) -0.0182(7)
C10 0.0737(10) 0.0549(9) 0.0810(11) 0.0047(7) -0.0234(8) -0.0175(8)
C11 0.0556(8) 0.0516(8) 0.0741(10) 0.0037(6) -0.0053(7) 0.0035(7)
C12 0.0639(9) 0.0655(9) 0.0661(9) -0.0032(7) -0.0010(7) 0.0121(7)
C13 0.0751(11) 0.0896(13) 0.0819(11) -0.0025(9) -0.0155(9) 0.0224(10)
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
C6 O1 H1 . . 111.6(12) ?
C1 N1 C2 . . 108.83(12) ?
C1 N1 H1A . . 126.3(13) ?
C2 N1 H1A . . 124.7(13) ?
C10 N2 C11 . . 113.53(12) ?
C10 N2 H2 . . 109.3(12) ?
C11 N2 H2 . . 105.6(12) ?
N1 C1 H1B . . 124.2 ?
N1 C1 C8 . . 111.52(14) ?
C8 C1 H1B . . 124.2 ?
N1 C2 C3 . . 129.54(13) ?
N1 C2 C7 . . 107.23(13) ?
C3 C2 C7 . . 123.23(13) ?
C2 C3 H3 . . 121.4 ?
C4 C3 C2 . . 117.17(14) ?
C4 C3 H3 . . 121.4 ?
C3 C4 H4 . . 119.3 ?
C3 C4 C5 . . 121.49(15) ?
C5 C4 H4 . . 119.3 ?
C4 C5 H5 . . 119.3 ?
C6 C5 C4 . . 121.49(13) ?
C6 C5 H5 . . 119.3 ?
O1 C6 C5 . . 118.93(11) ?
O1 C6 C7 . . 122.09(12) ?
C5 C6 C7 . . 118.96(12) ?
C2 C7 C8 . . 107.36(11) ?
C6 C7 C2 . . 117.62(12) ?
C6 C7 C8 . . 135.02(12) ?
C1 C8 C7 . . 105.06(13) ?
C1 C8 C9 . . 124.52(14) ?
C7 C8 C9 . . 130.41(12) ?
C8 C9 H9A . . 108.4 ?
C8 C9 H9B . . 108.4 ?
C8 C9 C10 . . 115.57(13) ?
H9A C9 H9B . . 107.4 ?
C10 C9 H9A . . 108.4 ?
C10 C9 H9B . . 108.4 ?
N2 C10 C9 . . 112.14(12) ?
N2 C10 H10A . . 109.2 ?
N2 C10 H10B . . 109.2 ?
C9 C10 H10A . . 109.2 ?
C9 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
N2 C11 H11A . . 109.3 ?
N2 C11 H11B . . 109.3 ?
N2 C11 C12 . . 111.62(13) ?
H11A C11 H11B . . 108.0 ?
C12 C11 H11A . . 109.3 ?
C12 C11 H11B . . 109.3 ?
C11 C12 H12A . . 108.7 ?
C11 C12 H12B . . 108.7 ?
C11 C12 C13 . . 114.03(14) ?
H12A C12 H12B . . 107.6 ?
C13 C12 H12A . . 108.7 ?
C13 C12 H12B . . 108.7 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 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 . 1.3587(15) ?
O1 H1 . 1.006(9) ?
N1 C1 . 1.359(2) ?
N1 C2 . 1.3659(19) ?
N1 H1A . 0.873(9) ?
N2 C10 . 1.474(2) ?
N2 C11 . 1.4762(18) ?
N2 H2 . 0.902(9) ?
C1 H1B . 0.9300 ?
C1 C8 . 1.3623(19) ?
C2 C3 . 1.389(2) ?
C2 C7 . 1.4142(18) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.367(2) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.397(2) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.3763(19) ?
C6 C7 . 1.4078(16) ?
C7 C8 . 1.4397(19) ?
C8 C9 . 1.499(2) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 C10 . 1.513(2) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 C12 . 1.501(2) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C12 C13 . 1.508(2) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 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
O1 H1 N2 . 1.006(9) 1.587(10) 2.5905(15) 175.0(19) yes
N1 H1A O1 4_575 0.873(9) 2.063(10) 2.9347(16) 177.2(19) yes
N2 H2 O1 3_666 0.902(9) 2.615(10) 3.4957(17) 165.6(16) 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 . . . . 176.68(11) ?
O1 C6 C7 C8 . . . . -2.7(2) ?
N1 C1 C8 C7 . . . . 0.13(18) ?
N1 C1 C8 C9 . . . . -179.06(14) ?
N1 C2 C3 C4 . . . . -179.79(15) ?
N1 C2 C7 C6 . . . . -178.60(12) ?
N1 C2 C7 C8 . . . . 0.94(15) ?
N2 C11 C12 C13 . . . . 169.17(13) ?
C1 N1 C2 C3 . . . . 179.00(15) ?
C1 N1 C2 C7 . . . . -0.87(17) ?
C1 C8 C9 C10 . . . . -107.09(17) ?
C2 N1 C1 C8 . . . . 0.5(2) ?
C2 C3 C4 C5 . . . . -1.2(2) ?
C2 C7 C8 C1 . . . . -0.65(15) ?
C2 C7 C8 C9 . . . . 178.47(15) ?
C3 C2 C7 C6 . . . . 1.52(19) ?
C3 C2 C7 C8 . . . . -178.94(13) ?
C3 C4 C5 C6 . . . . 0.7(2) ?
C4 C5 C6 O1 . . . . -177.74(13) ?
C4 C5 C6 C7 . . . . 1.0(2) ?
C5 C6 C7 C2 . . . . -2.00(18) ?
C5 C6 C7 C8 . . . . 178.62(14) ?
C6 C7 C8 C1 . . . . 178.77(15) ?
C6 C7 C8 C9 . . . . -2.1(3) ?
C7 C2 C3 C4 . . . . 0.1(2) ?
C7 C8 C9 C10 . . . . 73.94(19) ?
C8 C9 C10 N2 . . . . -77.85(16) ?
C10 N2 C11 C12 . . . . 174.61(13) ?
C11 N2 C10 C9 . . . . -101.41(15) ?