#------------------------------------------------------------------------------
#$Date: 2024-03-23 05:09:18 +0200 (Sat, 23 Mar 2024) $
#$Revision: 290611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023065.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_2023065
loop_
_publ_author_name
'Abad, Nadeem'
'Mague, Joel T.'
'Alsubari, Abdulsalam'
'Essassi, El Mokhtar'
'Pourayoubi, Mehrdad'
'Yahya Abdullah Alzahrani, Abdullah'
'Ramli, Youssef'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of
2-phenyl-3-(prop-2-yn-1-yloxy)quinoxaline
;
_journal_coeditor_code VM2298
_journal_issue 4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024002585
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C17 H12 N2 O'
_chemical_formula_moiety 'C17 H12 N2 O'
_chemical_formula_sum 'C17 H12 N2 O'
_chemical_formula_weight 260.29
_chemical_name_systematic
;
2-Phenyl-3-(prop-2-yn-1-yloxy)quinoxaline
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/1
_cell_angle_alpha 87.739(2)
_cell_angle_beta 72.963(2)
_cell_angle_gamma 69.028(2)
_cell_formula_units_Z 2
_cell_length_a 8.4614(14)
_cell_length_b 9.0947(15)
_cell_length_c 9.5360(16)
_cell_measurement_reflns_used 6800
_cell_measurement_temperature 120(2)
_cell_measurement_theta_max 29.0877
_cell_measurement_theta_min 2.2397
_cell_volume 653.39(19)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2019/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 120(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type 'Bruker SMART APEX CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0256
_diffrn_reflns_av_unetI/netI 0.0236
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 12629
_diffrn_reflns_theta_full 28.750
_diffrn_reflns_theta_max 29.088
_diffrn_reflns_theta_min 2.240
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 0.084
_exptl_absorpt_correction_T_max 0.99
_exptl_absorpt_correction_T_min 0.91
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.323
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'thick plate'
_exptl_crystal_F_000 272
_exptl_crystal_size_max 0.337
_exptl_crystal_size_mid 0.334
_exptl_crystal_size_min 0.142
_refine_diff_density_max 0.418
_refine_diff_density_min -0.244
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.166
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 181
_refine_ls_number_reflns 3456
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.166
_refine_ls_R_factor_all 0.0501
_refine_ls_R_factor_gt 0.0437
_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^)+(0.0919P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1345
_refine_ls_wR_factor_ref 0.1387
_reflns_number_gt 2869
_reflns_number_total 3456
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2298.cif
_cod_data_source_block I
_cod_database_code 2023065
_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 0.972
_shelx_estimated_absorpt_t_max 0.988
_shelx_hkl_file
;
-1 0 0 325.17 9.70
-1 0 0 318.97 9.70
1 0 0 329.17 9.70
1 0 0 337.97 9.70
1 0 0 342.47 9.70
-2 0 0 231.18 6.80
-2 0 0 237.58 6.80
-2 0 0 223.38 6.80
2 0 0 233.68 6.80
2 0 0 221.08 6.80
2 0 0 219.88 6.80
2 0 0 228.18 6.80
-3 0 0 162.38 5.20
-3 0 0 165.28 5.20
-3 0 0 178.58 5.20
3 0 0 170.28 5.20
3 0 0 165.68 5.10
3 0 0 172.98 5.20
3 0 0 165.58 5.20
-4 0 0 386.46 11.50
-4 0 0 384.16 11.50
-4 0 0 383.86 11.60
4 0 0 360.66 11.50
4 0 0 398.46 11.50
4 0 0 380.16 11.60
4 0 0 391.06 11.60
-5 0 0 5.50 0.80
-5 0 0 3.70 0.60
-5 0 0 5.00 0.70
5 0 0 4.40 0.70
5 0 0 5.10 0.60
5 0 0 3.80 0.60
-6 0 0 32.90 1.60
-6 0 0 31.50 1.70
6 0 0 30.00 1.40
6 0 0 29.00 1.50
6 0 0 31.80 1.60
-7 0 0 42.90 2.20
-7 0 0 47.20 2.30
7 0 0 45.20 2.20
7 0 0 44.90 2.10
7 0 0 40.60 1.90
-8 0 0 35.30 2.30
8 0 0 34.40 2.90
8 0 0 38.60 2.20
8 0 0 38.30 1.90
-9 0 0 2.00 1.40
9 0 0 0.70 1.30
9 0 0 2.00 0.90
-10 0 0 31.80 2.80
10 0 0 28.20 2.10
9 -1 0 18.60 2.30
9 -1 0 21.10 1.70
-9 1 0 20.00 2.40
8 -1 0 19.30 1.40
8 -1 0 20.20 1.90
-8 1 0 18.50 1.80
7 -1 0 0.10 0.80
7 -1 0 0.00 0.60
-7 1 0 0.00 0.80
-7 1 0 0.60 0.80
6 -1 0 74.99 2.90
6 -1 0 74.19 2.70
6 -1 0 73.29 2.60
-6 1 0 72.29 2.90
-6 1 0 73.79 2.80
5 -1 0 13.40 0.90
5 -1 0 16.30 1.00
5 -1 0 13.70 1.00
-5 1 0 17.90 1.20
-5 1 0 15.40 1.10
4 -1 0 0.30 0.40
4 -1 0 4.90 0.60
4 -1 0 1.60 0.40
4 -1 0 0.30 0.40
-4 1 0 0.30 0.50
-4 1 0 0.50 0.40
-4 1 0 0.50 0.40
3 -1 0 5.50 0.50
3 -1 0 6.00 0.50
3 -1 0 4.40 0.50
3 -1 0 4.70 0.40
-3 1 0 4.60 0.50
-3 1 0 4.90 0.50
-3 1 0 4.80 0.60
2 -1 0 497.35 14.20
2 -1 0 499.25 14.40
2 -1 0 473.25 14.20
-2 1 0 489.15 14.30
-2 1 0 466.45 14.30
-2 1 0 473.75 14.30
1 -1 0 1684.93 49.20
1 -1 0 1695.13 49.30
1 -1 0 1632.74 49.30
1 -1 0 1675.53 49.30
-1 1 0 1723.23 49.40
-1 1 0 1675.53 49.20
0 -1 0 1477.95 44.30
0 -1 0 1555.44 44.20
0 -1 0 1442.26 44.10
0 1 0 1544.45 44.20
-1 -1 0 1844.12 54.09
-1 -1 0 1783.72 54.09
1 1 0 1869.21 54.19
1 1 0 1889.61 54.29
1 1 0 1821.42 54.19
-2 -1 0 572.74 17.90
-2 -1 0 610.84 17.90
-2 -1 0 615.84 17.90
2 1 0 613.84 17.90
2 1 0 625.24 17.90
2 1 0 607.74 17.90
-3 -1 0 28.50 1.20
-3 -1 0 30.90 1.10
-3 -1 0 30.90 1.10
3 1 0 29.40 1.10
3 1 0 28.10 1.10
3 1 0 30.70 1.20
-4 -1 0 17.60 0.90
-4 -1 0 18.90 1.00
-4 -1 0 19.40 0.90
4 1 0 18.70 0.90
4 1 0 18.20 0.90
4 1 0 16.00 0.80
4 1 0 20.10 0.90
-5 -1 0 16.20 1.00
-5 -1 0 15.30 0.90
-5 -1 0 16.70 1.00
5 1 0 14.40 0.90
5 1 0 15.20 0.90
5 1 0 19.50 1.10
5 1 0 16.80 1.10
-6 -1 0 8.30 1.00
-6 -1 0 8.40 0.90
-6 -1 0 8.20 1.00
6 1 0 9.20 0.90
6 1 0 9.10 1.00
6 1 0 7.90 0.80
-7 -1 0 0.10 0.70
-7 -1 0 0.20 0.70
7 1 0 0.00 0.70
7 1 0 0.00 0.70
7 1 0 0.00 0.60
-8 -1 0 17.40 1.80
8 1 0 21.80 1.70
8 1 0 20.20 1.40
8 1 0 20.20 1.60
-9 -1 0 22.70 2.10
9 1 0 20.90 1.70
9 1 0 23.90 1.90
-10 -1 0 0.90 1.80
10 1 0 1.80 1.00
9 -2 0 -0.20 1.60
9 -2 0 -0.10 1.00
-9 2 0 0.90 1.50
8 -2 0 40.20 2.60
8 -2 0 38.30 2.00
-8 2 0 42.40 2.60
7 -2 0 19.20 1.80
7 -2 0 17.40 1.30
-7 2 0 15.40 1.60
-7 2 0 15.80 1.70
6 -2 0 1.90 0.60
6 -2 0 2.60 0.80
-6 2 0 3.40 0.80
-6 2 0 3.00 0.90
5 -2 0 18.00 1.10
5 -2 0 18.90 1.30
5 -2 0 19.40 1.10
-5 2 0 18.30 1.20
-5 2 0 19.10 1.20
4 -2 0 71.79 2.50
4 -2 0 75.59 2.50
4 -2 0 67.19 2.60
-4 2 0 77.29 2.70
-4 2 0 73.99 2.60
-4 2 0 71.19 2.60
3 -2 0 3.70 0.40
3 -2 0 3.20 0.40
3 -2 0 2.60 0.50
-3 2 0 3.90 0.50
-3 2 0 4.40 0.60
-3 2 0 2.30 0.40
2 -2 0 231.78 6.80
2 -2 0 226.98 7.00
2 -2 0 231.58 7.00
2 -2 0 222.48 6.90
-2 2 0 228.28 6.90
-2 2 0 235.98 6.90
-2 2 0 232.48 7.00
1 -2 0 217.88 6.40
1 -2 0 216.18 6.50
1 -2 0 210.38 6.40
-1 2 0 208.08 6.40
0 -2 0 121.09 3.70
0 -2 0 119.89 3.60
0 -2 0 117.79 3.60
0 2 0 119.89 3.60
-1 -2 0 1387.46 40.10
-1 -2 0 1332.67 40.10
-1 -2 0 1411.66 40.20
1 2 0 1321.87 40.10
1 2 0 1392.16 40.30
-2 -2 0 1435.56 42.30
-2 -2 0 1419.36 42.20
-2 -2 0 1454.85 42.30
2 2 0 1431.56 42.30
2 2 0 1441.56 42.30
2 2 0 1461.65 42.20
2 2 0 1451.15 42.40
-3 -2 0 516.95 14.70
-3 -2 0 487.35 14.70
-3 -2 0 468.45 14.80
3 2 0 507.75 14.80
3 2 0 504.15 14.60
3 2 0 507.35 14.70
3 2 0 481.15 14.70
-4 -2 0 60.49 2.20
-4 -2 0 59.99 2.10
-4 -2 0 60.69 2.10
4 2 0 61.09 2.00
4 2 0 56.29 2.00
4 2 0 60.09 2.20
4 2 0 62.89 2.10
-5 -2 0 144.69 4.70
-5 -2 0 141.19 4.80
-5 -2 0 142.99 4.60
5 2 0 145.99 4.80
5 2 0 151.08 4.60
5 2 0 146.59 4.60
5 2 0 145.09 4.70
-6 -2 0 53.29 2.00
-6 -2 0 53.49 2.20
-6 -2 0 50.29 2.10
6 2 0 47.50 1.90
6 2 0 48.40 2.00
6 2 0 49.20 2.10
-7 -2 0 5.60 0.90
-7 -2 0 5.20 1.00
7 2 0 8.00 0.90
7 2 0 7.10 1.00
7 2 0 5.10 0.80
-8 -2 0 2.30 1.20
8 2 0 1.60 0.70
8 2 0 1.60 1.10
8 2 0 1.50 1.00
-9 -2 0 0.50 1.30
9 2 0 0.00 0.70
9 2 0 0.50 1.10
-10 -2 0 0.20 1.70
10 2 0 0.00 1.00
10 2 0 0.40 1.50
9 -3 0 20.90 2.60
-9 3 0 22.40 2.70
8 -3 0 51.99 3.10
8 -3 0 54.29 2.40
-8 3 0 54.89 3.20
7 -3 0 1.80 1.20
7 -3 0 0.80 0.60
-7 3 0 1.00 1.20
-7 3 0 0.60 1.10
6 -3 0 0.80 0.60
6 -3 0 0.70 0.80
-6 3 0 2.00 0.90
-6 3 0 1.40 0.90
5 -3 0 9.50 0.80
5 -3 0 9.60 1.10
-5 3 0 8.70 1.00
-5 3 0 9.80 1.10
4 -3 0 110.19 3.70
4 -3 0 112.29 3.90
-4 3 0 113.69 3.90
-4 3 0 116.39 3.80
3 -3 0 143.49 4.70
3 -3 0 157.08 4.60
3 -3 0 147.99 4.90
3 -3 0 146.19 4.80
-3 3 0 153.98 4.80
-3 3 0 153.88 4.90
-3 3 0 148.39 4.80
2 -3 0 10.40 0.60
2 -3 0 11.30 0.40
2 -3 0 10.10 0.70
2 -3 0 8.60 0.70
-2 3 0 10.20 0.70
-2 3 0 9.60 0.70
-2 3 0 11.80 0.80
1 -3 0 59.29 2.00
1 -3 0 57.39 2.00
1 -3 0 59.59 1.90
-1 3 0 60.19 2.00
-1 3 0 58.09 2.10
0 -3 0 285.77 8.50
0 -3 0 292.77 8.60
0 -3 0 287.77 8.70
0 3 0 300.77 8.50
0 3 0 271.67 8.60
-1 -3 0 1728.83 50.69
-1 -3 0 1741.13 50.69
-1 -3 0 1669.93 50.59
1 3 0 1744.13 50.59
1 3 0 1746.93 50.59
1 3 0 1741.03 50.89
-2 -3 0 1288.47 36.70
-2 -3 0 1208.18 36.50
-2 -3 0 1245.58 36.60
-2 -3 0 1173.68 36.50
2 3 0 1295.37 36.60
2 3 0 1266.77 36.60
2 3 0 1248.68 36.60
-3 -3 0 151.38 4.80
-3 -3 0 160.58 4.60
-3 -3 0 144.29 4.70
3 3 0 148.79 4.80
3 3 0 156.78 4.70
3 3 0 148.89 4.70
-4 -3 0 77.59 2.60
-4 -3 0 69.99 2.40
-4 -3 0 70.19 2.40
4 3 0 68.49 2.40
4 3 0 70.49 2.40
4 3 0 70.09 2.50
4 3 0 72.89 2.30
-5 -3 0 9.30 0.90
-5 -3 0 9.40 0.90
-5 -3 0 9.00 0.80
5 3 0 8.80 0.70
5 3 0 10.00 0.80
5 3 0 9.30 0.80
5 3 0 8.60 0.80
-6 -3 0 13.90 1.10
-6 -3 0 13.70 1.20
-6 -3 0 13.40 1.10
6 3 0 12.90 0.90
6 3 0 15.90 1.10
-7 -3 0 27.30 1.70
-7 -3 0 22.70 1.50
7 3 0 26.50 1.60
7 3 0 25.10 1.60
-8 -3 0 1.10 1.10
8 3 0 0.80 0.60
8 3 0 0.80 1.00
-9 -3 0 1.30 1.20
9 3 0 1.10 1.20
9 3 0 0.60 0.80
-10 -3 0 0.90 1.50
10 3 0 0.40 1.40
10 3 0 0.30 1.10
8 -4 0 13.30 2.00
8 -4 0 10.50 1.20
-8 4 0 13.10 2.00
7 -4 0 28.80 1.60
7 -4 0 26.40 2.20
-7 4 0 26.70 2.20
-7 4 0 28.50 2.30
6 -4 0 6.30 0.80
6 -4 0 7.50 1.30
-6 4 0 8.00 1.20
-6 4 0 5.30 1.10
5 -4 0 -0.30 0.70
5 -4 0 0.00 0.50
-5 4 0 -0.10 0.80
-5 4 0 0.50 0.70
4 -4 0 311.97 9.50
4 -4 0 315.87 9.90
-4 4 0 302.27 9.70
-4 4 0 324.17 9.80
3 -4 0 153.48 5.20
3 -4 0 152.38 5.10
3 -4 0 154.48 4.90
-3 4 0 158.08 5.10
-3 4 0 161.78 5.00
2 -4 0 1.40 0.50
2 -4 0 0.60 0.50
2 -4 0 0.70 0.30
-2 4 0 1.10 0.60
-2 4 0 0.60 0.50
-2 4 0 1.50 0.40
1 -4 0 1.30 0.40
1 -4 0 1.30 0.50
1 -4 0 3.80 0.40
-1 4 0 1.20 0.40
-1 4 0 1.20 0.40
0 -4 0 51.99 1.90
0 -4 0 51.89 1.80
0 -4 0 56.29 1.90
0 4 0 54.69 1.90
0 4 0 54.49 1.70
0 4 0 53.19 1.80
-1 -4 0 41.10 1.40
-1 -4 0 38.10 1.50
-1 -4 0 40.60 1.40
1 4 0 39.00 1.40
1 4 0 38.90 1.40
1 4 0 38.60 1.40
-2 -4 0 199.18 6.30
-2 -4 0 208.68 6.20
-2 -4 0 206.58 6.20
-2 -4 0 200.08 6.30
2 4 0 207.48 6.30
2 4 0 209.68 6.30
2 4 0 204.18 6.30
-3 -4 0 192.58 5.70
-3 -4 0 183.68 5.80
-3 -4 0 182.38 5.70
-3 -4 0 191.18 5.60
3 4 0 167.08 5.70
3 4 0 186.48 5.70
3 4 0 188.58 5.80
-4 -4 0 143.59 4.50
-4 -4 0 140.79 4.30
-4 -4 0 131.79 4.60
-4 -4 0 138.89 4.40
4 4 0 143.39 4.60
4 4 0 138.19 4.50
4 4 0 143.69 4.40
-5 -4 0 151.88 4.40
-5 -4 0 143.29 4.60
-5 -4 0 136.99 4.70
-5 -4 0 137.79 4.50
5 4 0 127.69 4.60
5 4 0 132.79 4.50
5 4 0 143.39 4.40
5 4 0 142.09 4.60
-6 -4 0 39.10 1.70
-6 -4 0 38.20 1.90
-6 -4 0 44.60 1.70
-6 -4 0 41.20 2.10
6 4 0 41.30 2.00
6 4 0 43.10 1.90
6 4 0 38.30 1.70
-7 -4 0 8.40 1.10
-7 -4 0 8.20 1.00
7 4 0 9.10 1.10
7 4 0 6.90 0.90
-8 -4 0 0.10 0.90
8 4 0 -0.10 0.70
8 4 0 0.30 1.00
-9 -4 0 73.09 3.40
9 4 0 72.19 3.30
9 4 0 78.79 3.10
-10 -4 0 10.40 1.80
10 4 0 12.10 1.50
10 4 0 9.00 1.60
11 4 0 8.20 2.10
11 4 0 9.00 1.70
7 -5 0 87.79 3.40
7 -5 0 94.99 4.30
-7 5 0 96.49 4.30
6 -5 0 2.30 1.20
6 -5 0 2.00 0.70
-6 5 0 2.10 1.30
-6 5 0 1.90 1.10
5 -5 0 3.30 0.70
5 -5 0 3.20 1.00
-5 5 0 4.10 1.20
-5 5 0 1.70 0.90
4 -5 0 59.59 2.40
4 -5 0 52.99 2.40
4 -5 0 55.09 2.10
-4 5 0 53.99 2.30
-4 5 0 54.79 2.40
3 -5 0 1154.08 34.60
3 -5 0 1191.68 34.30
3 -5 0 1142.49 34.60
-3 5 0 1163.48 34.60
2 -5 0 43.20 1.90
2 -5 0 43.10 1.60
2 -5 0 41.60 1.80
-2 5 0 44.20 1.80
1 -5 0 128.89 4.40
1 -5 0 139.59 4.40
1 -5 0 132.09 4.20
-1 5 0 132.59 4.30
0 -5 0 68.59 2.40
0 -5 0 62.99 2.30
0 -5 0 65.79 2.40
0 5 0 72.09 2.10
0 5 0 69.69 2.40
0 5 0 70.39 2.40
-1 -5 0 57.29 2.10
-1 -5 0 57.19 1.90
-1 -5 0 55.99 2.00
1 5 0 55.59 2.00
1 5 0 56.79 2.00
1 5 0 57.59 1.90
-2 -5 0 24.40 1.50
-2 -5 0 17.00 0.90
-2 -5 0 18.30 0.80
-2 -5 0 16.00 1.00
2 5 0 17.90 0.90
2 5 0 17.20 0.90
2 5 0 17.60 0.90
-3 -5 0 44.70 1.60
-3 -5 0 43.90 1.50
-3 -5 0 38.00 1.60
-3 -5 0 40.00 1.70
3 5 0 42.00 1.60
3 5 0 39.50 1.60
-4 -5 0 784.02 24.20
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-3 1 -11 0.70 1.20
3 -1 11 0.30 1.10
-4 1 -11 9.10 1.50
-4 1 -11 8.50 0.90
4 -1 11 6.20 1.50
-5 1 -11 -0.40 0.60
-5 1 -11 0.00 1.30
5 -1 11 0.60 1.30
-6 1 -11 0.20 1.50
-6 1 -11 0.00 0.70
6 -1 11 -0.10 1.40
6 -1 11 0.10 1.20
-7 1 -11 5.50 1.90
-7 1 -11 7.30 1.00
7 -1 11 7.20 1.80
7 -1 11 5.30 1.70
2 0 -11 0.70 1.50
2 0 -11 0.90 1.30
1 0 -11 5.40 1.60
1 0 -11 7.80 1.30
0 0 -11 1.50 1.30
0 0 -11 2.70 0.90
0 0 11 2.30 1.50
-1 0 -11 2.70 1.30
-1 0 -11 3.00 0.80
1 0 11 2.40 1.20
-2 0 -11 12.80 1.70
-2 0 -11 12.50 1.20
-2 0 -11 13.70 1.80
2 0 11 12.60 1.70
-3 0 -11 6.20 0.80
-3 0 -11 6.30 1.40
-3 0 -11 5.00 1.30
3 0 11 5.10 1.30
-4 0 -11 23.00 1.90
-4 0 -11 24.70 1.30
4 0 11 23.50 1.90
-5 0 -11 1.20 1.10
-5 0 -11 1.90 0.70
5 0 11 1.70 1.30
-6 0 -11 4.20 0.80
-6 0 -11 2.80 1.40
6 0 11 2.20 1.30
-7 0 -11 15.40 1.40
-7 0 -11 15.40 2.00
7 0 11 14.60 1.90
7 0 11 13.60 1.80
-8 0 -11 0.50 0.90
-8 0 -11 -0.50 1.80
8 0 11 0.80 1.60
8 0 11 0.40 1.70
2 -1 -11 32.00 2.50
2 -1 -11 30.50 2.90
-2 1 11 27.70 1.30
1 -1 -11 0.60 1.00
1 -1 -11 0.80 1.40
0 -1 -11 89.19 3.50
0 -1 -11 90.49 4.10
0 1 11 87.79 4.10
-1 -1 -11 382.76 12.00
-1 -1 -11 383.26 12.60
-1 -1 -11 397.16 12.60
1 1 11 388.06 12.50
-2 -1 -11 0.60 1.20
-2 -1 -11 0.20 0.70
-2 -1 -11 -0.10 1.10
2 1 11 0.30 1.20
-3 -1 -11 1.30 1.20
-3 -1 -11 2.10 0.70
3 1 11 1.10 1.20
-4 -1 -11 2.50 0.70
-4 -1 -11 2.20 1.20
4 1 11 2.40 1.30
-5 -1 -11 2.60 0.80
-5 -1 -11 1.40 1.20
5 1 11 1.90 1.20
-6 -1 -11 0.50 1.20
-6 -1 -11 0.10 0.70
6 1 11 0.30 1.20
-7 -1 -11 0.20 0.80
-7 -1 -11 0.80 1.50
7 1 11 0.40 1.40
-8 -1 -11 20.20 1.70
-8 -1 -11 21.00 2.70
8 1 11 21.80 2.50
2 -2 -11 5.90 2.00
2 -2 -11 4.50 1.70
-2 2 11 3.30 1.30
1 -2 -11 4.50 1.30
1 -2 -11 5.20 1.80
-1 2 11 3.90 0.70
0 -2 -11 203.18 7.30
0 -2 -11 201.48 6.90
0 2 11 208.48 7.40
-1 -2 -11 250.17 8.70
-1 -2 -11 262.07 8.30
-1 -2 -11 262.27 8.70
1 2 11 256.07 8.70
-2 -2 -11 22.10 1.60
-2 -2 -11 24.90 2.10
-2 -2 -11 26.10 2.20
2 2 11 24.80 2.10
-3 -2 -11 24.90 1.60
-3 -2 -11 24.90 2.10
3 2 11 22.60 2.00
-4 -2 -11 7.20 1.00
-4 -2 -11 5.40 1.40
4 2 11 6.50 1.40
-5 -2 -11 6.70 1.40
-5 -2 -11 6.30 0.90
5 2 11 7.10 1.40
-6 -2 -11 1.20 0.80
-6 -2 -11 0.40 1.20
6 2 11 1.30 1.20
-7 -2 -11 0.30 1.20
-7 -2 -11 -0.20 0.80
7 2 11 -0.20 1.40
-8 -2 -11 28.40 2.80
-8 -2 -11 30.50 2.10
8 2 11 29.10 2.50
1 -3 -11 0.30 1.50
1 -3 -11 0.70 1.40
-1 3 11 0.60 0.80
0 -3 -11 10.90 1.60
0 -3 -11 11.00 1.80
0 -3 -11 12.00 1.90
0 3 11 12.80 2.00
0 3 11 9.90 1.00
-1 -3 -11 125.19 4.80
-1 -3 -11 117.99 4.80
-1 -3 -11 109.49 4.30
1 3 11 116.29 4.80
1 3 11 114.49 3.60
-2 -3 -11 18.30 1.70
-2 -3 -11 17.80 2.00
-2 -3 -11 22.10 2.00
2 3 11 15.80 2.00
-3 -3 -11 45.00 2.30
-3 -3 -11 47.70 2.80
3 3 11 46.90 2.80
-4 -3 -11 7.70 1.10
-4 -3 -11 5.30 1.40
4 3 11 8.70 1.60
-5 -3 -11 4.10 1.50
-5 -3 -11 3.50 0.90
5 3 11 3.50 1.30
-6 -3 -11 0.70 0.90
-6 -3 -11 -0.10 1.40
6 3 11 -0.10 1.30
-7 -3 -11 19.40 1.70
-7 -3 -11 17.90 2.10
7 3 11 20.40 2.30
-8 -3 -11 1.50 1.10
-8 -3 -11 2.60 1.70
8 3 11 2.10 1.60
0 -4 -11 31.10 2.80
0 -4 -11 28.10 2.70
0 -4 -11 31.40 2.60
0 4 11 28.10 2.90
0 4 11 25.40 1.60
-1 -4 -11 10.00 1.50
-1 -4 -11 9.90 1.70
-1 -4 -11 11.10 1.80
1 4 11 9.90 1.70
1 4 11 10.00 1.10
-2 -4 -11 3.40 1.60
-2 -4 -11 3.20 1.10
-2 -4 -11 2.50 1.40
2 4 11 2.70 1.40
2 4 11 2.30 0.60
-3 -4 -11 12.90 1.50
-3 -4 -11 18.50 2.10
3 4 11 11.50 1.60
-4 -4 -11 2.20 1.30
-4 -4 -11 1.20 0.90
4 4 11 2.10 1.40
-5 -4 -11 8.20 1.60
-5 -4 -11 8.40 1.20
5 4 11 10.10 1.80
-6 -4 -11 1.00 1.00
-6 -4 -11 1.10 1.30
6 4 11 0.80 1.30
-7 -4 -11 -0.10 1.60
7 4 11 0.40 1.40
-8 -4 -11 2.30 1.20
-8 -4 -11 0.90 1.60
8 4 11 1.40 1.60
-1 -5 -11 56.89 3.50
-1 -5 -11 62.29 3.50
-1 -5 -11 53.19 3.10
1 5 11 48.20 2.30
1 5 11 58.59 3.50
-2 -5 -11 0.30 1.40
-2 -5 -11 0.00 1.40
-2 -5 -11 0.10 1.30
2 5 11 0.00 0.70
2 5 11 0.60 1.50
-3 -5 -11 5.10 1.30
-3 -5 -11 3.40 1.70
3 5 11 3.70 1.60
3 5 11 4.20 0.70
-4 -5 -11 5.10 1.60
-4 -5 -11 5.90 1.30
4 5 11 3.20 1.40
4 5 11 5.30 0.60
-5 -5 -11 1.60 1.10
-5 -5 -11 1.20 1.50
5 5 11 1.30 1.60
-6 -5 -11 0.00 1.40
-6 -5 -11 0.10 1.00
6 5 11 0.10 1.30
-7 -5 -11 1.40 1.20
-7 -5 -11 0.50 1.60
7 5 11 0.80 1.60
-8 -5 -11 3.10 1.40
-8 -5 -11 0.60 1.80
-2 -6 -11 11.30 2.10
-2 -6 -11 13.70 2.50
-3 -6 -11 0.50 1.40
-3 -6 -11 0.90 1.70
3 6 11 0.30 1.50
3 6 11 0.70 0.80
-4 -6 -11 4.90 1.70
-4 -6 -11 6.60 1.50
4 6 11 7.60 1.70
4 6 11 5.90 0.80
-5 -6 -11 70.99 3.20
-5 -6 -11 66.69 3.80
5 6 11 70.39 3.60
5 6 11 66.99 2.40
-6 -6 -11 9.80 1.90
-6 -6 -11 12.30 1.70
6 6 11 12.10 2.00
6 6 11 12.30 0.90
-7 -6 -11 23.80 2.80
-7 -6 -11 30.60 2.40
7 6 11 28.70 2.90
-5 -7 -11 45.00 2.90
5 7 11 43.70 3.20
-1 4 -12 -0.70 1.70
-1 4 -12 0.10 0.80
-2 4 -12 6.90 0.90
-2 4 -12 6.40 1.90
0 3 -12 62.19 2.70
0 3 -12 58.29 3.70
-1 3 -12 2.00 0.90
-1 3 -12 1.60 1.60
-2 3 -12 1.90 0.80
-2 3 -12 1.30 1.60
2 -3 12 0.30 1.60
-3 3 -12 20.90 1.20
-3 3 -12 20.90 2.40
3 -3 12 22.50 2.40
-4 3 -12 82.59 4.20
-4 3 -12 86.89 2.80
4 -3 12 79.89 3.90
0 2 -12 34.00 2.80
0 2 -12 32.80 2.10
-1 2 -12 4.50 1.00
-1 2 -12 4.10 1.60
1 -2 12 4.90 1.80
-2 2 -12 4.80 1.60
-2 2 -12 7.30 1.00
2 -2 12 3.90 1.60
-3 2 -12 2.40 0.70
-3 2 -12 1.80 1.60
3 -2 12 2.30 1.60
-4 2 -12 70.69 3.90
-4 2 -12 71.59 2.50
4 -2 12 73.49 3.80
-5 2 -12 1.50 1.60
-5 2 -12 1.80 0.70
5 -2 12 1.40 1.50
0 1 -12 58.79 3.50
0 1 -12 46.10 2.50
-1 1 -12 16.00 1.60
-1 1 -12 13.40 2.10
1 -1 12 15.90 2.10
-2 1 -12 2.30 0.80
-2 1 -12 2.80 1.50
2 -1 12 2.00 1.40
-3 1 -12 24.40 1.50
-3 1 -12 22.50 2.40
-4 1 -12 47.80 2.00
-4 1 -12 51.29 3.20
4 -1 12 43.40 3.10
-5 1 -12 8.50 1.80
-5 1 -12 6.90 0.90
5 -1 12 7.30 1.80
-6 1 -12 1.40 0.80
-6 1 -12 2.00 1.80
6 -1 12 1.50 1.50
0 0 -12 0.80 1.00
0 0 -12 0.20 1.60
-1 0 -12 0.30 1.40
-1 0 -12 -0.10 0.90
1 0 12 0.40 1.50
-2 0 -12 6.40 1.00
-2 0 -12 4.30 1.50
2 0 12 5.00 1.50
-3 0 -12 -0.20 0.80
-3 0 -12 -0.60 1.50
3 0 12 0.20 1.50
-4 0 -12 32.10 1.70
-4 0 -12 31.50 2.50
-4 0 -12 28.70 2.60
4 0 12 31.40 2.50
-5 0 -12 0.30 0.70
-5 0 -12 0.20 1.50
5 0 12 0.20 1.30
-6 0 -12 1.60 1.60
-6 0 -12 1.10 0.90
6 0 12 1.50 1.50
-7 0 -12 0.80 1.70
0 -1 -12 11.00 1.50
0 -1 -12 9.40 1.80
-1 -1 -12 8.60 1.30
-1 -1 -12 9.10 1.80
1 1 12 9.00 1.80
-2 -1 -12 18.70 1.70
-2 -1 -12 19.60 2.20
2 1 12 20.20 2.20
-3 -1 -12 14.50 1.90
-3 -1 -12 11.10 1.80
-3 -1 -12 12.30 1.40
3 1 12 11.30 1.70
-4 -1 -12 72.99 2.90
4 1 12 72.59 3.60
-5 -1 -12 120.89 4.20
-5 -1 -12 130.49 5.20
5 1 12 116.69 5.00
-6 -1 -12 21.90 2.60
-6 -1 -12 22.50 1.70
6 1 12 22.00 2.50
-7 -1 -12 18.00 2.40
-7 -1 -12 17.10 2.00
7 1 12 20.10 2.40
0 -2 -12 17.20 1.90
0 -2 -12 13.00 2.00
-1 -2 -12 0.90 1.10
-1 -2 -12 1.40 1.70
1 2 12 0.90 1.80
-2 -2 -12 32.20 2.70
-2 -2 -12 31.10 2.60
-2 -2 -12 26.50 2.00
2 2 12 28.30 2.50
-3 -2 -12 7.60 1.60
-3 -2 -12 7.20 1.10
-3 -2 -12 9.70 1.80
3 2 12 6.60 1.60
-4 -2 -12 11.30 1.20
-4 -2 -12 13.20 1.80
4 2 12 11.20 1.70
-5 -2 -12 14.40 1.50
-5 -2 -12 10.50 1.80
5 2 12 12.00 1.90
-6 -2 -12 5.90 1.10
-6 -2 -12 6.00 1.90
6 2 12 6.40 1.80
-7 -2 -12 3.80 1.40
-7 -2 -12 4.10 1.90
7 2 12 4.50 1.70
-1 -3 -12 0.50 1.30
-1 -3 -12 -0.10 1.80
-1 -3 -12 1.60 1.60
1 3 12 1.10 1.70
-2 -3 -12 4.90 1.70
-2 -3 -12 4.40 1.80
-2 -3 -12 4.20 1.30
2 3 12 5.60 1.90
-3 -3 -12 9.80 2.00
-3 -3 -12 9.60 1.40
-3 -3 -12 11.70 1.90
3 3 12 10.90 2.00
-4 -3 -12 20.00 2.60
-4 -3 -12 19.30 1.80
4 3 12 19.60 2.50
-5 -3 -12 0.00 1.50
-5 -3 -12 0.30 1.00
5 3 12 -0.60 1.40
-6 -3 -12 0.60 1.00
-6 -3 -12 0.50 1.50
6 3 12 0.90 1.50
-7 -3 -12 5.40 2.10
-2 -4 -12 0.30 1.80
-2 -4 -12 -0.40 1.30
-2 -4 -12 -0.40 1.80
2 4 12 0.20 1.80
-3 -4 -12 0.40 1.20
-3 -4 -12 -0.30 1.50
-3 -4 -12 -0.20 1.60
3 4 12 -0.10 1.60
-4 -4 -12 2.60 1.80
-4 -4 -12 3.30 1.20
4 4 12 3.00 1.80
-5 -4 -12 12.30 2.20
-5 -4 -12 16.00 1.80
5 4 12 13.50 2.00
-6 -4 -12 1.20 1.10
-6 -4 -12 0.80 1.50
6 4 12 1.10 1.80
-4 -5 -12 -0.30 1.30
-4 -5 -12 0.80 1.90
4 5 12 -0.40 1.70
-5 -5 -12 9.00 1.50
-5 -5 -12 5.50 2.90
5 5 12 8.00 2.20
-4 -1 -13 11.70 2.20
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 87594
_shelx_res_file
;
TITL JTM1027_0m_a.res in P-1
JTM1027_0m_a.res
created by SHELXL-2019/1 at 10:29:00 on 28-Feb-2024
REM Old TITL JTM1027_0m in P-1
REM SHELXT solution in P-1
REM R1 0.106, Rweak 0.002, Alpha 0.037, Orientation as input
REM Formula found by SHELXT: C16 N3 O
CELL 0.71073 8.4614 9.0947 9.5360 87.739 72.963 69.028
ZERR 2.000 0.0014 0.0015 0.0016 0.002 0.002 0.002
LATT 1
SFAC C H N O
UNIT 34 24 4 2
TEMP -153
SIZE 0.142 0.334 0.337
L.S. 5
BOND $H
LIST 4
FMAP 2
PLAN 5
CONF
ACTA 57.5
MPLA N1 > C8
MPLA C12 > C17
MPLA C1 > C6
MPLA C1 C6 N1 C7 C8 N2
WGHT 0.091900
FVAR 0.88870
O1 4 0.708905 0.564451 0.382569 11.00000 0.02479 0.01569 =
0.02403 0.00009 -0.01090 -0.00840
N1 3 0.461801 0.604155 0.308492 11.00000 0.02023 0.01570 =
0.01698 0.00120 -0.00506 -0.00622
N2 3 0.633969 0.299628 0.164114 11.00000 0.01710 0.01520 =
0.01648 0.00251 -0.00503 -0.00630
C1 1 0.468044 0.392654 0.157762 11.00000 0.01645 0.01574 =
0.01620 0.00381 -0.00416 -0.00622
C2 1 0.383478 0.334372 0.078390 11.00000 0.02157 0.01824 =
0.02224 0.00125 -0.00720 -0.00843
AFIX 43
H2 2 0.443192 0.233469 0.026117 11.00000 -1.20000
AFIX 0
C3 1 0.214380 0.423965 0.076856 11.00000 0.02227 0.02528 =
0.02377 0.00487 -0.01017 -0.01211
AFIX 43
H3 2 0.157226 0.384741 0.023461 11.00000 -1.20000
AFIX 0
C4 1 0.125243 0.573957 0.154226 11.00000 0.01704 0.02591 =
0.02344 0.00666 -0.00690 -0.00575
AFIX 43
H4 2 0.007481 0.633952 0.154015 11.00000 -1.20000
AFIX 0
C5 1 0.206339 0.634248 0.229695 11.00000 0.01984 0.01821 =
0.01976 0.00250 -0.00491 -0.00306
AFIX 43
H5 2 0.145802 0.736230 0.279815 11.00000 -1.20000
AFIX 0
C6 1 0.379928 0.544420 0.232714 11.00000 0.01806 0.01647 =
0.01508 0.00244 -0.00407 -0.00620
C7 1 0.619107 0.513631 0.311145 11.00000 0.01932 0.01551 =
0.01425 0.00237 -0.00439 -0.00785
C8 1 0.710377 0.355056 0.239963 11.00000 0.01714 0.01460 =
0.01444 0.00264 -0.00414 -0.00662
C9 1 0.620719 0.721736 0.455848 11.00000 0.03074 0.01837 =
0.01887 -0.00108 -0.00685 -0.01143
AFIX 23
H9A 2 0.664895 0.726667 0.540217 11.00000 -1.20000
H9B 2 0.491675 0.744261 0.494533 11.00000 -1.20000
AFIX 0
C10 1 0.651550 0.841892 0.355972 11.00000 0.02019 0.01822 =
0.02178 -0.00281 -0.00637 -0.00547
C11 1 0.676947 0.942639 0.279841 11.00000 0.02893 0.02081 =
0.02757 0.00197 -0.00740 -0.00917
AFIX 163
H11 2 0.697268 1.023246 0.218929 11.00000 -1.20000
AFIX 0
C12 1 0.886561 0.248524 0.248635 11.00000 0.01700 0.01398 =
0.02027 0.00331 -0.00663 -0.00724
C13 1 0.936389 0.242258 0.376931 11.00000 0.02297 0.02172 =
0.02017 0.00156 -0.00812 -0.00652
AFIX 43
H13 2 0.860641 0.313948 0.459583 11.00000 -1.20000
AFIX 0
C14 1 1.097169 0.130786 0.383273 11.00000 0.02766 0.02474 =
0.02861 0.00560 -0.01705 -0.00954
AFIX 43
H14 2 1.129576 0.125487 0.471192 11.00000 -1.20000
AFIX 0
C15 1 1.210157 0.027690 0.262790 11.00000 0.02038 0.02046 =
0.03850 0.00495 -0.01423 -0.00539
AFIX 43
H15 2 1.320346 -0.047128 0.267536 11.00000 -1.20000
AFIX 0
C16 1 1.161842 0.033995 0.134776 11.00000 0.02035 0.01882 =
0.02924 -0.00180 -0.00642 -0.00246
AFIX 43
H16 2 1.239339 -0.036390 0.051699 11.00000 -1.20000
AFIX 0
C17 1 1.000608 0.142911 0.128066 11.00000 0.02095 0.01737 =
0.02184 0.00121 -0.00811 -0.00651
AFIX 43
H17 2 0.967552 0.145639 0.040722 11.00000 -1.20000
AFIX 0
HKLF 4
REM JTM1027_0m_a.res in P-1
REM wR2 = 0.1387, GooF = S = 1.166, Restrained GooF = 1.166 for all data
REM R1 = 0.0437 for 2869 Fo > 4sig(Fo) and 0.0501 for all 3456 data
REM 181 parameters refined using 0 restraints
END
WGHT 0.0919 0.0000
REM Highest difference peak 0.418, deepest hole -0.244, 1-sigma level 0.055
Q1 1 0.4236 0.4650 0.1908 11.00000 0.05 0.42
Q2 1 0.8088 0.2997 0.2377 11.00000 0.05 0.40
Q3 1 0.2942 0.5825 0.2327 11.00000 0.05 0.40
Q4 1 0.3044 0.3827 0.0869 11.00000 0.05 0.38
Q5 1 0.5381 0.3515 0.1518 11.00000 0.05 0.38
;
_shelx_res_checksum 53329
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.70891(9) 0.56445(8) 0.38257(7) 0.02033(18) Uani d 1 . .
N N1 0.46180(11) 0.60416(9) 0.30849(8) 0.01784(19) Uani d 1 . .
N N2 0.63397(10) 0.29963(9) 0.16411(8) 0.01617(19) Uani d 1 . .
C C1 0.46804(12) 0.39265(11) 0.15776(10) 0.0163(2) Uani d 1 . .
C C2 0.38348(13) 0.33437(11) 0.07839(10) 0.0202(2) Uani d 1 . .
H H2 0.443192 0.233469 0.026117 0.024 Uiso calc 1 . .
C C3 0.21438(13) 0.42397(12) 0.07686(11) 0.0221(2) Uani d 1 . .
H H3 0.157226 0.384741 0.023461 0.027 Uiso calc 1 . .
C C4 0.12524(13) 0.57396(12) 0.15423(11) 0.0227(2) Uani d 1 . .
H H4 0.007481 0.633952 0.154015 0.027 Uiso calc 1 . .
C C5 0.20634(13) 0.63425(11) 0.22970(10) 0.0206(2) Uani d 1 . .
H H5 0.145802 0.736230 0.279815 0.025 Uiso calc 1 . .
C C6 0.37993(12) 0.54442(11) 0.23271(10) 0.0168(2) Uani d 1 . .
C C7 0.61911(12) 0.51363(11) 0.31114(9) 0.0161(2) Uani d 1 . .
C C8 0.71038(12) 0.35506(10) 0.23996(9) 0.0153(2) Uani d 1 . .
C C9 0.62072(14) 0.72174(11) 0.45585(10) 0.0220(2) Uani d 1 . .
H H9A 0.664895 0.726667 0.540217 0.026 Uiso calc 1 . .
H H9B 0.491675 0.744261 0.494533 0.026 Uiso calc 1 . .
C C10 0.65155(13) 0.84189(11) 0.35597(10) 0.0203(2) Uani d 1 . .
C C11 0.67695(14) 0.94264(12) 0.27984(11) 0.0260(2) Uani d 1 . .
H H11 0.697268 1.023246 0.218929 0.031 Uiso calc 1 . .
C C12 0.88656(12) 0.24852(11) 0.24864(10) 0.0164(2) Uani d 1 . .
C C13 0.93639(13) 0.24226(12) 0.37693(10) 0.0217(2) Uani d 1 . .
H H13 0.860641 0.313948 0.459583 0.026 Uiso calc 1 . .
C C14 1.09717(14) 0.13079(12) 0.38327(11) 0.0251(2) Uani d 1 . .
H H14 1.129576 0.125487 0.471192 0.030 Uiso calc 1 . .
C C15 1.21016(13) 0.02769(12) 0.26279(12) 0.0259(2) Uani d 1 . .
H H15 1.320346 -0.047128 0.267536 0.031 Uiso calc 1 . .
C C16 1.16184(13) 0.03400(12) 0.13478(11) 0.0243(2) Uani d 1 . .
H H16 1.239339 -0.036390 0.051699 0.029 Uiso calc 1 . .
C C17 1.00061(13) 0.14291(11) 0.12807(10) 0.0198(2) Uani d 1 . .
H H17 0.967552 0.145639 0.040722 0.024 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0248(4) 0.0157(3) 0.0240(4) -0.0084(3) -0.0109(3) 0.0001(3)
N1 0.0202(4) 0.0157(4) 0.0170(4) -0.0062(3) -0.0051(3) 0.0012(3)
N2 0.0171(4) 0.0152(4) 0.0165(4) -0.0063(3) -0.0050(3) 0.0025(3)
C1 0.0164(4) 0.0157(4) 0.0162(4) -0.0062(3) -0.0042(3) 0.0038(3)
C2 0.0216(5) 0.0182(5) 0.0222(5) -0.0084(4) -0.0072(4) 0.0013(4)
C3 0.0223(5) 0.0253(5) 0.0238(5) -0.0121(4) -0.0102(4) 0.0049(4)
C4 0.0170(5) 0.0259(5) 0.0234(5) -0.0058(4) -0.0069(4) 0.0067(4)
C5 0.0198(5) 0.0182(5) 0.0198(4) -0.0031(4) -0.0049(4) 0.0025(4)
C6 0.0181(4) 0.0165(4) 0.0151(4) -0.0062(4) -0.0041(3) 0.0024(3)
C7 0.0193(5) 0.0155(4) 0.0143(4) -0.0079(4) -0.0044(3) 0.0024(3)
C8 0.0171(4) 0.0146(4) 0.0144(4) -0.0066(3) -0.0041(3) 0.0026(3)
C9 0.0307(5) 0.0184(5) 0.0189(4) -0.0114(4) -0.0068(4) -0.0011(4)
C10 0.0202(5) 0.0182(5) 0.0218(4) -0.0055(4) -0.0064(4) -0.0028(4)
C11 0.0289(6) 0.0208(5) 0.0276(5) -0.0092(4) -0.0074(4) 0.0020(4)
C12 0.0170(4) 0.0140(4) 0.0203(4) -0.0072(3) -0.0066(4) 0.0033(3)
C13 0.0230(5) 0.0217(5) 0.0202(4) -0.0065(4) -0.0081(4) 0.0016(4)
C14 0.0277(5) 0.0247(5) 0.0286(5) -0.0095(4) -0.0171(4) 0.0056(4)
C15 0.0204(5) 0.0205(5) 0.0385(6) -0.0054(4) -0.0142(4) 0.0049(4)
C16 0.0203(5) 0.0188(5) 0.0292(5) -0.0025(4) -0.0064(4) -0.0018(4)
C17 0.0210(5) 0.0174(4) 0.0218(4) -0.0065(4) -0.0081(4) 0.0012(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 O1 C9 . . 117.08(7) ?
C7 N1 C6 . . 117.06(8) ?
C8 N2 C1 . . 118.73(8) ?
N2 C1 C2 . . 119.45(8) ?
N2 C1 C6 . . 120.70(8) ?
C2 C1 C6 . . 119.83(8) ?
C3 C2 C1 . . 119.79(9) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C2 C3 C4 . . 120.30(9) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 120.87(9) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C6 . . 119.81(9) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
N1 C6 C5 . . 120.06(9) ?
N1 C6 C1 . . 120.56(8) ?
C5 C6 C1 . . 119.38(9) ?
N1 C7 O1 . . 120.57(8) ?
N1 C7 C8 . . 123.68(8) ?
O1 C7 C8 . . 115.75(8) ?
N2 C8 C7 . . 119.21(8) ?
N2 C8 C12 . . 116.98(8) ?
C7 C8 C12 . . 123.80(8) ?
O1 C9 C10 . . 111.63(8) ?
O1 C9 H9A . . 109.3 ?
C10 C9 H9A . . 109.3 ?
O1 C9 H9B . . 109.3 ?
C10 C9 H9B . . 109.3 ?
H9A C9 H9B . . 108.0 ?
C11 C10 C9 . . 177.21(10) ?
C10 C11 H11 . . 180.0 ?
C17 C12 C13 . . 119.09(8) ?
C17 C12 C8 . . 118.53(8) ?
C13 C12 C8 . . 122.21(8) ?
C14 C13 C12 . . 119.89(9) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C15 C14 C13 . . 120.63(9) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C16 . . 119.73(9) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C17 C16 C15 . . 120.12(9) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C12 . . 120.54(8) ?
C16 C17 H17 . . 119.7 ?
C12 C17 H17 . . 119.7 ?
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 C7 . 1.3544(11) ?
O1 C9 . 1.4493(12) ?
N1 C7 . 1.2976(12) ?
N1 C6 . 1.3751(12) ?
N2 C8 . 1.3158(11) ?
N2 C1 . 1.3733(11) ?
C1 C2 . 1.4094(12) ?
C1 C6 . 1.4145(13) ?
C2 C3 . 1.3741(13) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.4110(15) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3709(14) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.4105(13) ?
C5 H5 . 0.9500 ?
C7 C8 . 1.4525(13) ?
C8 C12 . 1.4832(12) ?
C9 C10 . 1.4648(13) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.1874(14) ?
C11 H11 . 0.9500 ?
C12 C17 . 1.3961(13) ?
C12 C13 . 1.3991(12) ?
C13 C14 . 1.3922(14) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.3831(16) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3895(14) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.3876(13) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
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
C11 H11 N2 1_565 0.95 2.44 3.3164(14) 153 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 N2 C1 C2 . . . . -179.28(8) ?
C8 N2 C1 C6 . . . . -0.75(13) ?
N2 C1 C2 C3 . . . . 177.16(8) ?
C6 C1 C2 C3 . . . . -1.38(14) ?
C1 C2 C3 C4 . . . . 0.06(14) ?
C2 C3 C4 C5 . . . . 1.26(15) ?
C3 C4 C5 C6 . . . . -1.21(15) ?
C7 N1 C6 C5 . . . . 177.76(7) ?
C7 N1 C6 C1 . . . . -1.98(14) ?
C4 C5 C6 N1 . . . . -179.86(8) ?
C4 C5 C6 C1 . . . . -0.13(14) ?
N2 C1 C6 N1 . . . . 2.63(14) ?
C2 C1 C6 N1 . . . . -178.84(8) ?
N2 C1 C6 C5 . . . . -177.10(8) ?
C2 C1 C6 C5 . . . . 1.42(14) ?
C6 N1 C7 O1 . . . . 179.51(7) ?
C6 N1 C7 C8 . . . . -0.37(14) ?
C9 O1 C7 N1 . . . . 0.65(13) ?
C9 O1 C7 C8 . . . . -179.47(7) ?
C1 N2 C8 C7 . . . . -1.53(13) ?
C1 N2 C8 C12 . . . . 177.76(7) ?
N1 C7 C8 N2 . . . . 2.22(14) ?
O1 C7 C8 N2 . . . . -177.66(7) ?
N1 C7 C8 C12 . . . . -177.02(8) ?
O1 C7 C8 C12 . . . . 3.10(13) ?
C7 O1 C9 C10 . . . . -87.00(10) ?
N2 C8 C12 C17 . . . . 33.33(12) ?
C7 C8 C12 C17 . . . . -147.42(9) ?
N2 C8 C12 C13 . . . . -141.76(9) ?
C7 C8 C12 C13 . . . . 37.49(13) ?
C17 C12 C13 C14 . . . . -0.54(14) ?
C8 C12 C13 C14 . . . . 174.53(8) ?
C12 C13 C14 C15 . . . . 1.21(15) ?
C13 C14 C15 C16 . . . . -0.83(16) ?
C14 C15 C16 C17 . . . . -0.23(15) ?
C15 C16 C17 C12 . . . . 0.90(14) ?
C13 C12 C17 C16 . . . . -0.51(14) ?
C8 C12 C17 C16 . . . . -175.76(8) ?