#------------------------------------------------------------------------------
#$Date: 2025-03-07 04:04:22 +0100 (Fri, 07 Mar 2025) $
#$Revision: 298317 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023418.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_2023418
loop_
_publ_author_name
'Kawasaki, Tadashi'
'Hori, Akiko'
_publ_section_title
;
Polymorphism and Hirshfeld surface analysis of
tetraoxa[2]perfluoroarene[2]triazine
;
_journal_coeditor_code TX2095
_journal_issue 4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S205698902500194X
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C20 H6 F8 N6 O6'
_chemical_formula_moiety 'C20 H6 F8 N6 O6'
_chemical_formula_sum 'C20 H6 F8 N6 O6'
_chemical_formula_weight 578.31
_chemical_name_systematic
;
Tetraoxa[2]perfluoroarene[2]triazine
;
_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
_audit_creation_method SHELXL-2019/1
_cell_angle_alpha 90.742(9)
_cell_angle_beta 101.274(9)
_cell_angle_gamma 113.887(9)
_cell_formula_units_Z 1
_cell_length_a 7.1461(19)
_cell_length_b 8.660(2)
_cell_length_c 9.280(3)
_cell_measurement_reflns_used 1960
_cell_measurement_temperature 100
_cell_measurement_theta_max 26.3310
_cell_measurement_theta_min 3.1676
_cell_volume 512.2(2)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection
;
APEX5 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics
;
ShelXle (H\"ubschle et al., 2015) and Mercury (Macrae et
al., 2020)
;
_computing_structure_refinement
;
SHELXL2019/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type 'Bruker D8 Goniometer'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0295
_diffrn_reflns_av_unetI/netI 0.0435
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 3886
_diffrn_reflns_theta_full 25.026
_diffrn_reflns_theta_max 25.026
_diffrn_reflns_theta_min 3.168
_exptl_absorpt_coefficient_mu 0.187
_exptl_absorpt_correction_T_max 0.99
_exptl_absorpt_correction_T_min 0.84
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.875
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 288
_exptl_crystal_size_max 0.180
_exptl_crystal_size_mid 0.124
_exptl_crystal_size_min 0.060
_refine_diff_density_max 0.215
_refine_diff_density_min -0.275
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.070
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 182
_refine_ls_number_reflns 1723
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.070
_refine_ls_R_factor_all 0.0575
_refine_ls_R_factor_gt 0.0381
_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^)+(0.0367P)^2^+0.2238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0833
_refine_ls_wR_factor_ref 0.0918
_reflns_number_gt 1324
_reflns_number_total 1723
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2095.cif
_cod_data_source_block I
_cod_original_cell_volume 512.3(2)
_cod_database_code 2023418
_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 0.967
_shelx_estimated_absorpt_t_max 0.989
_shelx_hkl_file
;
-1 0 0 513.75 15.10
1 0 0 509.05 15.00
-2 0 0 47.10 3.40
2 0 0 43.80 3.20
-3 0 0 52.89 4.30
3 0 0 54.79 3.90
-4 0 0 50.49 5.10
4 0 0 47.40 4.20
-5 0 0 75.79 7.30
5 0 0 74.19 5.90
-6 0 0 56.29 7.60
6 0 0 66.59 7.60
-7 0 0 1.40 5.40
-8 1 0 7.30 7.40
-7 1 0 -8.30 5.10
6 -1 0 446.26 18.20
-6 1 0 452.45 19.80
5 -1 0 82.69 6.00
-5 1 0 91.99 7.50
-4 1 0 24.80 4.00
3 -1 0 2121.79 61.39
-3 1 0 2150.08 61.79
2 -1 0 5213.58 144.59
-2 1 0 5253.07 144.79
1 -1 0 1732.93 48.50
-1 1 0 1756.62 48.60
-1 1 0 1717.23 48.20
0 1 0 0.60 0.50
1 1 0 51.19 23.70
-2 -1 0 499.45 15.90
2 1 0 492.05 15.80
-3 -1 0 1584.14 45.60
3 1 0 1493.15 45.20
-4 -1 0 1087.89 33.70
4 1 0 1011.30 32.90
-5 -1 0 1.40 3.20
5 1 0 2.00 3.00
-6 -1 0 180.88 12.10
6 1 0 177.78 12.10
-7 -1 0 0.10 6.30
7 -2 0 38.50 6.50
-7 2 0 42.80 7.20
6 -2 0 1466.15 47.00
-6 2 0 1463.45 48.50
5 -2 0 21.00 3.60
-5 2 0 27.00 4.70
4 -2 0 873.51 29.60
-4 2 0 858.71 28.60
3 -2 0 6.80 1.90
-3 2 0 7.20 2.70
2 -2 0 6602.64 179.68
2 -2 0 6368.66 179.28
-2 2 0 6556.64 179.88
-2 2 0 6538.15 179.28
1 -2 0 807.12 24.50
-1 2 0 833.72 24.40
0 -2 0 265.97 9.80
0 2 0 278.27 9.60
1 2 0 36.90 3.00
-2 -2 0 880.11 92.99
2 2 0 823.22 87.49
-3 -2 0 1072.79 32.30
3 2 0 1023.80 32.10
-4 -2 0 26.80 4.30
4 2 0 22.50 3.40
-5 -2 0 357.66 15.80
5 2 0 337.77 14.90
-6 -2 0 203.18 13.80
6 2 0 216.98 12.70
-7 -2 0 18.80 8.50
-8 3 0 8.00 6.90
7 -3 0 -6.40 3.90
-7 3 0 -0.50 4.80
6 -3 0 15.00 3.40
-6 3 0 22.90 6.80
5 -3 0 74.49 5.90
-5 3 0 72.49 6.80
4 -3 0 593.54 20.80
-4 3 0 586.04 21.10
3 -3 0 1210.48 36.40
3 -3 0 1210.78 36.80
-3 3 0 1210.38 37.20
-3 3 0 1242.48 36.40
2 -3 0 767.42 23.80
2 -3 0 771.02 24.30
-2 3 0 795.02 24.10
-2 3 0 762.02 24.00
1 -3 0 2.80 1.90
-1 3 0 1.80 1.50
0 -3 0 156.78 7.70
0 3 0 162.38 7.10
-1 -3 0 210.88 9.70
1 3 0 197.78 8.40
-2 -3 0 2098.09 161.78
2 3 0 2307.67 171.58
6 3 0 384.36 18.70
-8 4 0 28.30 7.80
7 -4 0 5.50 4.00
-7 4 0 1.40 4.90
6 -4 0 948.71 31.90
-6 4 0 904.71 40.70
5 -4 0 7.90 2.90
-5 4 0 8.70 2.80
-5 4 0 6.70 3.40
4 -4 0 133.49 8.40
4 -4 0 132.19 7.20
-4 4 0 125.89 8.10
-4 4 0 145.49 7.30
3 -4 0 924.41 29.30
3 -4 0 911.81 28.70
-3 4 0 908.71 28.90
2 -4 0 20.30 3.60
-2 4 0 21.60 3.50
1 -4 0 620.94 21.50
-1 4 0 626.34 20.90
0 -4 0 412.56 16.00
0 4 0 408.46 15.00
-1 -4 0 20.00 4.20
1 4 0 15.20 3.00
-2 -4 0 136.79 9.70
-8 5 0 3.60 6.20
7 -5 0 36.90 6.00
-7 5 0 40.10 7.30
6 -5 0 34.50 5.40
-6 5 0 42.60 7.50
5 -5 0 39.30 4.80
5 -5 0 25.70 4.40
-5 5 0 28.90 4.30
-5 5 0 34.80 6.20
4 -5 0 269.67 12.30
-4 5 0 271.87 12.00
3 -5 0 277.87 13.70
-3 5 0 297.17 12.40
-2 5 0 4.70 2.40
-1 5 0 8.50 2.50
0 5 0 876.71 28.80
-1 -5 0 10.70 4.20
1 5 0 18.80 3.30
-2 -5 0 40.50 6.80
2 5 0 61.39 5.30
-8 6 0 61.79 10.20
7 -6 0 16.20 5.40
-7 6 0 19.40 6.10
6 -6 0 16.50 4.80
6 -6 0 10.60 3.80
-6 6 0 26.40 6.40
-6 6 0 18.40 4.50
5 -6 0 69.69 6.40
5 -6 0 74.69 7.20
-5 6 0 81.49 6.80
4 -6 0 4.10 3.30
-4 6 0 1.20 2.90
3 -6 0 517.05 20.50
-3 6 0 507.35 19.40
2 -6 0 9.50 3.10
-2 6 0 4.60 2.70
1 -6 0 80.19 7.80
-1 6 0 88.49 6.40
0 -6 0 480.25 20.50
0 6 0 466.25 18.40
-1 -6 0 174.48 12.30
1 6 0 167.28 9.70
-2 -6 0 105.59 11.10
2 6 0 76.79 7.00
7 -7 0 14.40 6.50
-7 7 0 32.00 6.90
6 -7 0 183.28 12.30
6 -7 0 169.98 11.10
-6 7 0 151.18 12.10
5 -7 0 8.10 4.60
5 -7 0 -3.40 8.10
-5 7 0 8.00 3.90
4 -7 0 158.18 10.80
-4 7 0 165.18 10.20
3 -7 0 51.09 7.90
-3 7 0 52.29 6.20
2 -7 0 111.49 9.90
-2 7 0 112.19 8.20
1 -7 0 124.49 10.70
-1 7 0 127.59 8.80
0 -7 0 1.90 4.90
0 7 0 1.20 3.00
-1 -7 0 7.00 6.40
1 7 0 2.10 3.40
-2 -7 0 8.90 8.70
8 -8 0 19.70 25.50
-8 8 0 1.70 6.40
7 -8 0 72.49 16.50
-7 8 0 85.39 10.00
6 -8 0 12.30 11.70
6 -8 0 15.00 6.30
6 -8 0 11.60 6.20
-6 8 0 5.40 4.60
5 -8 0 80.29 9.90
-5 8 0 97.79 8.80
4 -8 0 1.10 4.80
-4 8 0 1.50 3.90
3 -8 0 12.80 6.00
-3 8 0 13.00 4.30
2 -8 0 24.00 6.70
-2 8 0 25.00 5.30
1 -8 0 33.60 7.80
-1 8 0 37.20 6.20
0 -8 0 148.89 14.50
0 8 0 161.88 10.80
-1 -8 0 2.80 8.40
1 8 0 4.90 4.30
-2 -8 0 -9.10 11.70
2 8 0 2.00 5.50
7 -9 0 27.50 14.90
-7 9 0 16.80 6.60
-6 9 0 17.40 5.60
-5 9 0 -0.60 4.10
-4 9 0 47.20 7.50
-3 9 0 203.78 13.00
-2 9 0 20.90 5.40
-1 9 0 39.10 6.90
0 9 0 -0.70 4.00
1 9 0 6.50 6.00
-6 10 0 -2.20 5.70
-5 10 0 23.90 8.40
-3 10 0 25.70 9.90
-1 10 0 18.10 7.90
-1 10 -1 -9.90 4.70
-5 10 -1 54.09 9.80
-6 10 -1 -4.30 5.90
1 9 -1 16.90 5.50
0 9 -1 -1.70 4.50
-1 9 -1 7.40 4.70
-2 9 -1 135.79 10.50
-3 9 -1 4.10 4.10
-4 9 -1 112.69 9.20
-5 9 -1 3.00 4.80
-6 9 -1 43.50 7.50
-7 9 -1 3.80 6.10
7 -9 1 8.40 14.40
2 8 -1 46.30 7.90
-2 -8 1 45.30 15.40
1 8 -1 26.80 5.60
-1 -8 1 39.00 10.60
0 8 -1 44.90 7.10
0 -8 1 36.20 9.70
-1 8 -1 44.00 6.20
1 -8 1 33.60 8.70
-2 8 -1 21.80 5.30
2 -8 1 20.00 6.50
-3 8 -1 2.20 3.70
3 -8 1 7.00 5.10
-4 8 -1 -1.70 3.40
4 -8 1 9.10 5.20
-5 8 -1 65.19 7.90
5 -8 1 73.19 9.60
-6 8 -1 87.69 8.90
6 -8 1 69.99 16.30
6 -8 1 116.79 12.20
-7 8 -1 52.99 7.80
7 -8 1 61.29 10.40
3 7 -1 135.59 10.90
-3 -7 1 122.89 22.60
2 7 -1 2.20 3.80
-2 -7 1 2.00 9.80
1 7 -1 -4.80 3.80
-1 -7 1 9.20 7.30
0 7 -1 68.29 7.50
0 -7 1 97.49 10.70
-1 7 -1 15.40 3.90
1 -7 1 15.80 5.70
-2 7 -1 14.70 4.30
2 -7 1 19.50 5.60
-3 7 -1 19.10 4.10
3 -7 1 19.90 4.80
-4 7 -1 102.39 7.80
4 -7 1 87.39 9.40
-5 7 -1 37.40 5.80
5 -7 1 29.40 6.40
-6 7 -1 9.00 5.40
6 -7 1 9.40 5.20
-7 7 -1 48.60 7.50
-7 7 -1 30.10 7.80
7 -7 1 64.19 9.40
-8 7 -1 -3.00 8.80
3 6 -1 6.30 4.10
-3 -6 1 -8.00 9.20
2 6 -1 138.99 9.00
-2 -6 1 132.59 13.50
1 6 -1 370.06 15.80
-1 -6 1 362.46 19.00
0 6 -1 123.19 8.30
0 -6 1 125.29 10.30
-1 6 -1 654.13 23.60
1 -6 1 642.94 26.00
-2 6 -1 112.39 7.80
2 -6 1 118.69 8.90
-3 6 -1 482.05 18.50
3 -6 1 468.85 20.00
-4 6 -1 196.38 10.40
4 -6 1 214.08 12.00
-5 6 -1 2.50 3.90
-5 6 -1 0.00 2.60
5 -6 1 2.30 4.10
5 -6 1 0.60 2.30
-6 6 -1 9.40 5.40
-6 6 -1 10.50 4.10
6 -6 1 12.90 4.20
6 -6 1 19.80 5.00
-7 6 -1 9.70 5.60
2 5 -1 76.99 6.60
-2 -5 1 77.99 9.80
1 5 -1 0.90 2.40
-1 -5 1 -0.80 3.70
0 5 -1 0.10 2.20
0 -5 1 2.00 2.80
-1 5 -1 1156.18 38.00
1 -5 1 1270.87 41.50
-2 5 -1 7.30 2.60
2 -5 1 6.90 3.50
-3 5 -1 642.84 21.80
3 -5 1 599.64 24.70
-4 5 -1 4.10 2.40
-4 5 -1 1.90 3.10
4 -5 1 11.20 3.30
4 -5 1 0.60 3.70
-5 5 -1 31.10 4.70
-5 5 -1 40.90 6.10
5 -5 1 35.70 5.50
5 -5 1 34.20 4.70
-6 5 -1 288.37 15.20
6 -5 1 283.57 13.80
-7 5 -1 -1.10 5.80
7 -5 1 -4.40 8.80
2 4 -1 152.38 8.20
-2 -4 1 127.29 10.60
1 4 -1 9.30 2.60
-1 -4 1 5.60 3.60
0 4 -1 1903.51 56.69
0 -4 1 1923.41 58.69
-1 4 -1 352.66 13.20
1 -4 1 304.87 13.70
-2 4 -1 842.42 26.30
2 -4 1 784.82 27.10
-3 4 -1 96.59 5.90
-3 4 -1 100.39 6.30
3 -4 1 107.49 6.90
3 -4 1 98.69 5.50
-4 4 -1 2427.66 70.79
-4 4 -1 2324.87 69.19
4 -4 1 2556.44 74.99
4 -4 1 2301.47 70.39
-5 4 -1 12.20 4.00
-6 4 -1 315.37 16.00
6 -4 1 319.97 14.80
-7 4 -1 7.70 5.30
-8 4 -1 1.60 8.70
2 3 -1 432.36 20.40
-2 -3 1 343.07 16.60
1 3 -1 1019.00 31.70
-1 -3 1 995.00 33.40
0 3 -1 5.90 2.60
0 -3 1 5.10 2.80
-1 3 -1 653.03 20.70
1 -3 1 608.94 21.30
-2 3 -1 809.92 26.00
2 -3 1 879.91 27.10
-3 3 -1 756.62 24.00
-3 3 -1 766.22 23.20
3 -3 1 733.53 23.20
3 -3 1 699.53 23.80
-4 3 -1 1087.69 34.90
4 -3 1 1107.09 35.00
-5 3 -1 165.28 10.00
5 -3 1 154.88 8.80
-6 3 -1 975.90 34.80
6 -3 1 997.80 33.70
-7 3 -1 17.70 5.20
-8 3 -1 5.90 6.80
-7 -2 1 3.10 8.20
-6 -2 1 2.40 5.20
5 2 -1 69.99 5.90
-5 -2 1 64.29 7.90
-4 -2 1 -8.70 2.90
3 2 -1 677.63 79.79
-3 -2 1 776.52 95.59
2 2 -1 223.48 54.69
-2 -2 1 220.28 51.09
1 2 -1 86.69 5.80
-1 -2 1 99.69 7.00
0 2 -1 7836.22 226.58
0 -2 1 8608.74 227.68
-1 2 -1 8.20 2.20
1 -2 1 3.20 2.20
-2 2 -1 8205.48 224.28
-2 2 -1 8066.29 223.88
2 -2 1 8268.37 224.68
2 -2 1 8093.19 223.98
-3 2 -1 2559.14 72.99
3 -2 1 2538.55 72.69
-4 2 -1 -1.50 2.00
4 -2 1 0.50 1.60
-5 2 -1 41.10 6.00
5 -2 1 26.70 4.30
-6 2 -1 70.49 8.40
6 -2 1 74.19 7.40
-7 2 -1 54.19 7.90
-8 2 -1 51.69 9.40
-7 -1 1 -4.20 6.40
6 1 -1 10.60 4.30
-6 -1 1 6.70 5.20
5 1 -1 11.50 3.00
-5 -1 1 4.60 4.00
-4 -1 1 32.40 4.70
3 1 -1 148.99 6.80
-3 -1 1 159.58 7.60
2 1 -1 79.99 4.10
-2 -1 1 87.69 4.60
1 1 -1 6395.96 172.88
-1 -1 1 6055.69 173.18
0 -1 1 188.58 8.40
-1 1 -1 960.40 27.50
-1 1 -1 963.50 27.90
1 -1 1 965.50 27.50
-2 1 -1 1640.64 47.00
2 -1 1 1633.84 46.90
-3 1 -1 83.99 5.30
3 -1 1 78.59 4.90
-4 1 -1 521.25 19.00
4 -1 1 533.45 18.80
-5 1 -1 79.99 7.30
5 -1 1 97.69 6.60
-6 1 -1 378.56 17.40
-7 1 -1 5.60 5.60
-8 1 -1 4.20 7.10
-8 0 1 4.40 8.50
-7 0 1 -3.40 5.70
6 0 -1 -10.70 3.60
-6 0 1 -9.90 4.40
5 0 -1 7.50 2.80
-5 0 1 9.80 3.60
4 0 -1 64.89 4.80
-4 0 1 63.49 5.90
3 0 -1 1.50 1.40
-3 0 1 1.60 1.90
2 0 -1 1954.20 56.49
-2 0 1 2022.20 56.79
1 0 -1 217.98 7.70
1 0 -1 225.78 7.90
-1 0 1 228.48 7.90
-1 0 -1 1980.20 56.19
1 0 1 2036.40 56.29
-2 0 -1 106.49 5.10
2 0 1 106.29 5.20
-3 0 -1 838.02 26.20
3 0 1 817.42 26.10
-4 0 -1 222.48 10.30
4 0 1 223.28 10.00
-5 0 -1 4.60 3.60
5 0 1 6.40 2.90
-6 0 -1 -3.30 4.10
6 0 1 -5.90 4.10
-7 0 -1 89.39 10.70
7 -1 -1 162.78 11.40
-7 1 1 139.49 12.90
6 -1 -1 8.30 3.30
5 -1 -1 114.19 7.10
-5 1 1 114.19 8.50
4 -1 -1 15.00 2.80
-4 1 1 21.30 4.10
3 -1 -1 817.22 25.90
-3 1 1 827.52 26.50
2 -1 -1 462.85 14.80
2 -1 -1 477.75 15.50
-2 1 1 467.45 15.70
-2 1 1 467.35 15.10
1 -1 -1 420.86 12.90
1 -1 -1 401.66 14.80
-1 1 1 411.76 12.90
-1 1 1 406.96 14.80
0 -1 -1 0.00 1.50
0 -1 -1 1.10 1.10
0 1 1 1.40 1.00
0 1 1 2.80 1.90
-1 -1 -1 13.10 2.10
1 1 1 13.50 2.20
-2 -1 -1 91.79 5.00
2 1 1 88.69 4.90
-3 -1 -1 49.90 4.30
3 1 1 51.39 4.20
-4 -1 -1 804.62 27.00
4 1 1 812.52 27.10
-5 -1 -1 23.40 4.70
5 1 1 17.70 4.00
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-4 -1 -8 56.59 8.50
7 -2 -8 1.90 16.20
7 -2 -8 -12.90 11.90
6 -2 -8 48.70 13.60
5 -2 -8 363.56 18.90
5 -2 -8 350.96 23.40
4 -2 -8 333.77 17.60
4 -2 -8 328.37 20.00
-4 2 8 301.07 18.00
-4 2 8 312.57 24.70
3 -2 -8 276.27 17.90
-3 2 8 292.17 22.60
-3 2 8 284.67 16.80
2 -2 -8 867.21 32.60
2 -2 -8 864.91 33.60
-2 2 8 852.11 37.70
-2 2 8 877.51 33.90
1 -2 -8 222.18 13.70
1 -2 -8 233.38 14.20
-1 2 8 216.88 23.20
-1 2 8 225.08 16.60
0 -2 -8 37.30 6.80
0 -2 -8 26.00 6.20
0 2 8 28.90 8.30
-1 -2 -8 -6.70 3.90
1 2 8 3.70 8.10
-2 -2 -8 46.80 7.40
-3 -2 -8 123.89 11.50
6 -3 -8 5.70 10.00
-6 3 8 2.70 6.60
5 -3 -8 630.04 31.00
5 -3 -8 667.03 34.00
-5 3 8 611.04 28.20
4 -3 -8 59.89 8.50
4 -3 -8 70.89 11.30
-4 3 8 73.39 15.10
3 -3 -8 971.50 39.00
3 -3 -8 1032.10 36.90
-3 3 8 967.20 43.70
-3 3 8 991.90 37.80
2 -3 -8 177.48 13.50
2 -3 -8 165.08 12.70
-2 3 8 167.38 12.90
-2 3 8 176.78 17.90
1 -3 -8 187.88 12.10
1 -3 -8 184.88 13.50
-1 3 8 165.78 12.90
-1 3 8 172.58 18.40
0 -3 -8 3.60 4.90
0 -3 -8 -0.20 5.00
0 3 8 11.80 9.50
0 3 8 3.00 6.90
-1 -3 -8 160.98 12.00
-1 -3 -8 150.48 10.60
-2 -3 -8 20.40 6.10
-3 -3 -8 1.30 5.70
7 -4 -8 26.60 12.20
-7 4 8 5.90 9.50
6 -4 -8 54.59 12.60
-6 4 8 62.49 10.30
5 -4 -8 206.68 17.80
-5 4 8 192.18 14.80
4 -4 -8 106.09 10.40
4 -4 -8 111.69 13.00
-4 4 8 110.79 11.30
-4 4 8 127.99 18.00
3 -4 -8 13.10 7.00
3 -4 -8 27.10 6.20
-3 4 8 16.80 5.70
-3 4 8 23.40 10.70
2 -4 -8 124.19 10.80
2 -4 -8 138.79 12.50
-2 4 8 119.39 17.20
-2 4 8 125.89 11.70
1 -4 -8 1.70 4.70
-1 4 8 -1.50 5.30
-1 4 8 -6.70 9.60
0 -4 -8 21.90 6.30
0 -4 -8 11.20 5.60
0 4 8 11.70 6.60
-1 -4 -8 1.60 5.20
-1 -4 -8 -5.40 5.30
1 4 8 5.90 7.50
-2 -4 -8 -0.20 5.80
7 -5 -8 -2.90 12.50
-7 5 8 2.80 7.90
6 -5 -8 12.90 11.80
-6 5 8 17.80 7.50
5 -5 -8 -1.10 7.20
-5 5 8 5.20 6.30
4 -5 -8 0.50 7.30
-4 5 8 7.90 6.10
3 -5 -8 9.70 6.00
-3 5 8 13.20 7.30
2 -5 -8 57.89 9.30
2 -5 -8 50.99 8.20
-2 5 8 51.29 9.60
1 -5 -8 37.80 6.90
1 -5 -8 28.00 8.20
-1 5 8 21.80 7.50
0 -5 -8 213.28 15.10
0 -5 -8 230.18 13.90
0 5 8 208.08 16.10
-1 -5 -8 2.60 6.90
6 -6 -8 -2.90 10.80
-6 6 8 -7.10 7.60
5 -6 -8 3.50 8.80
-5 6 8 1.50 6.90
4 -6 -8 -1.90 6.80
-4 6 8 14.40 7.00
3 -6 -8 106.09 12.60
-3 6 8 115.59 12.80
2 -6 -8 4.90 6.10
-2 6 8 5.60 6.70
1 -6 -8 17.90 7.40
-1 6 8 8.40 7.60
0 -6 -8 39.20 10.30
0 6 8 16.30 8.80
6 -7 -8 66.99 13.90
-6 7 8 58.59 11.60
5 -7 -8 34.20 10.20
-5 7 8 26.60 8.50
-4 7 8 113.99 14.70
3 -7 -8 2.40 7.40
-2 7 8 -0.80 7.40
1 6 -9 -5.10 8.80
0 6 -9 -9.90 8.20
-2 6 -9 7.50 7.50
-3 6 -9 31.60 9.00
3 5 -9 54.29 12.80
2 5 -9 4.70 9.70
1 5 -9 17.80 9.10
0 5 -9 1.40 8.40
-1 5 -9 13.60 8.00
-2 5 -9 -11.00 7.80
-3 5 -9 5.10 5.30
-3 5 -9 13.60 8.00
4 4 -9 7.50 13.30
3 4 -9 27.10 11.70
2 4 -9 -3.30 8.90
1 4 -9 159.78 18.30
0 4 -9 52.29 10.80
-1 4 -9 1.50 7.60
-2 4 -9 8.20 7.80
-2 4 -9 2.00 7.20
-2 4 -9 6.40 4.20
2 -4 9 -4.60 8.70
-3 4 -9 35.30 5.90
-3 4 -9 12.90 9.00
-3 4 -9 29.70 9.50
-4 4 -9 60.59 12.00
4 3 -9 19.80 12.00
3 3 -9 -0.50 10.10
2 3 -9 96.69 17.30
1 3 -9 17.40 9.70
0 3 -9 24.50 8.60
0 3 -9 12.10 10.30
-1 3 -9 -11.30 6.30
-1 3 -9 3.60 8.60
1 -3 9 -10.60 8.10
-2 3 -9 9.40 8.90
-2 3 -9 8.20 4.20
-2 3 -9 7.90 7.80
2 -3 9 9.40 8.80
-3 3 -9 213.18 12.30
-3 3 -9 151.78 17.10
-4 3 -9 27.30 6.70
5 2 -9 36.50 18.70
4 2 -9 -14.70 10.10
3 2 -9 221.58 22.20
2 2 -9 573.14 34.30
2 2 -9 636.74 28.90
1 2 -9 -8.90 9.20
1 2 -9 3.60 5.90
1 2 -9 6.40 4.40
-1 -2 9 17.80 9.60
0 2 -9 12.10 6.60
0 2 -9 24.90 5.00
0 2 -9 9.90 11.20
0 -2 9 16.60 8.60
-1 2 -9 8.80 4.80
-1 2 -9 -4.00 8.40
1 -2 9 4.30 8.90
-2 2 -9 5.80 6.20
-2 2 -9 9.70 9.20
-2 2 -9 2.10 3.90
2 -2 9 -12.40 9.00
-3 2 -9 218.08 13.30
-4 2 -9 -4.70 5.70
6 1 -9 32.30 15.00
5 1 -9 4.30 12.60
4 1 -9 37.30 13.30
4 1 -9 15.30 7.90
3 1 -9 39.60 7.90
3 1 -9 24.30 11.90
-3 -1 9 24.70 11.50
2 1 -9 8.20 6.50
2 1 -9 5.20 8.50
2 1 -9 9.90 11.50
-2 -1 9 19.20 10.20
1 1 -9 9.90 5.80
1 1 -9 12.80 5.30
1 1 -9 5.20 9.70
-1 -1 9 3.20 8.40
0 1 -9 21.10 5.50
0 1 -9 38.30 12.60
-1 1 -9 2663.53 87.99
-1 1 -9 2855.91 95.89
-1 1 -9 2927.21 86.19
1 -1 9 2939.81 91.79
-2 1 -9 240.58 13.90
-2 1 -9 244.78 15.70
-3 1 -9 1.80 4.90
6 0 -9 -36.10 19.70
6 0 -9 7.10 10.70
5 0 -9 153.18 22.40
5 0 -9 163.68 17.70
5 0 -9 171.08 14.50
4 0 -9 48.10 10.20
4 0 -9 60.89 14.80
3 0 -9 16.40 6.60
3 0 -9 12.50 12.30
3 0 -9 14.60 7.10
2 0 -9 331.07 18.50
2 0 -9 379.76 28.10
2 0 -9 400.26 20.30
-2 0 9 352.16 25.40
1 0 -9 147.69 11.60
1 0 -9 155.48 13.90
1 0 -9 164.58 22.20
0 0 -9 578.04 34.50
0 0 -9 588.44 25.10
0 0 -9 602.54 26.60
0 0 9 629.84 30.30
-1 0 -9 10.50 11.40
-1 0 -9 4.60 5.00
-1 0 -9 17.10 7.20
1 0 9 14.60 12.80
-2 0 -9 6.20 4.60
-3 0 -9 109.49 10.00
6 -1 -9 58.89 16.80
6 -1 -9 33.70 10.20
5 -1 -9 726.03 42.40
5 -1 -9 711.13 32.90
4 -1 -9 1.70 7.20
4 -1 -9 6.60 10.70
-4 1 9 3.60 12.20
3 -1 -9 14.40 14.50
3 -1 -9 20.10 6.60
3 -1 -9 22.60 6.00
-3 1 9 40.10 12.50
2 -1 -9 28.80 15.40
2 -1 -9 25.40 6.90
2 -1 -9 28.70 6.90
-2 1 9 25.30 12.10
1 -1 -9 508.25 22.70
1 -1 -9 523.05 26.30
1 -1 -9 493.35 32.60
-1 1 9 436.86 27.00
0 -1 -9 169.28 22.70
0 -1 -9 164.48 13.20
0 -1 -9 177.98 12.80
0 1 9 194.18 18.00
-1 -1 -9 11.60 5.90
-1 -1 -9 -2.30 12.30
-1 -1 -9 5.60 6.20
-2 -1 -9 6.70 4.80
-3 -1 -9 29.10 7.40
6 -2 -9 66.09 19.30
6 -2 -9 66.19 12.70
5 -2 -9 6.90 8.00
4 -2 -9 9.90 7.30
-4 2 9 7.40 17.50
3 -2 -9 30.80 8.00
3 -2 -9 19.40 6.70
-3 2 9 8.80 12.70
2 -2 -9 211.58 15.20
2 -2 -9 244.48 15.50
-2 2 9 265.97 22.50
1 -2 -9 78.59 10.10
1 -2 -9 86.09 11.20
-1 2 9 78.19 13.20
0 -2 -9 -9.70 7.50
0 -2 -9 2.30 5.10
-1 -2 -9 18.10 13.80
-1 -2 -9 0.90 5.90
-1 -2 -9 12.00 6.30
-2 -2 -9 13.40 6.50
6 -3 -9 23.10 13.00
5 -3 -9 319.07 22.00
-5 3 9 294.47 18.90
4 -3 -9 -3.70 6.60
-4 3 9 25.50 6.50
3 -3 -9 19.40 6.10
-3 3 9 10.20 6.00
2 -3 -9 179.58 13.50
2 -3 -9 171.48 13.50
-2 3 9 151.88 14.10
1 -3 -9 -4.00 5.70
1 -3 -9 2.10 5.40
-1 3 9 8.90 6.80
0 -3 -9 100.09 10.70
0 -3 -9 75.29 9.90
0 3 9 73.59 10.70
-1 -3 -9 9.20 8.30
-2 -3 -9 20.50 7.50
6 -4 -9 8.30 9.60
-6 4 9 5.90 8.00
5 -4 -9 27.70 9.60
-5 4 9 26.10 7.90
4 -4 -9 -1.60 7.30
-4 4 9 -0.70 6.00
3 -4 -9 10.10 7.10
-3 4 9 15.10 6.80
2 -4 -9 20.70 6.90
-2 4 9 2.50 5.90
1 -4 -9 24.00 7.50
1 -4 -9 30.00 8.10
-1 4 9 36.60 7.10
0 -4 -9 4.00 7.00
0 4 9 -0.70 8.40
-1 -4 -9 173.38 14.40
-1 -4 -9 185.98 13.60
6 -5 -9 15.90 10.80
-6 5 9 2.70 7.70
5 -5 -9 12.40 9.30
-5 5 9 27.00 8.50
4 -5 -9 58.59 11.10
-4 5 9 76.19 11.90
3 -5 -9 4.60 7.00
-3 5 9 0.00 6.50
2 -5 -9 216.08 16.00
-2 5 9 216.18 16.60
-1 5 9 12.30 7.50
0 -5 -9 8.00 7.20
0 5 9 -1.40 8.70
5 -6 -9 130.89 16.70
-5 6 9 142.89 16.00
4 -6 -9 4.10 8.10
-4 6 9 12.40 8.90
3 -6 -9 8.60 7.90
-3 6 9 14.70 14.00
2 -6 -9 24.50 8.80
-2 6 9 36.00 11.90
1 5 -10 41.60 13.00
0 5 -10 -0.70 9.40
-1 5 -10 52.49 13.90
3 4 -10 26.00 13.20
2 4 -10 36.80 12.70
0 4 -10 111.79 17.20
-1 4 -10 -2.00 8.70
-2 4 -10 18.50 11.10
-2 4 -10 14.10 5.40
4 3 -10 -14.10 13.30
3 3 -10 35.30 14.90
2 3 -10 54.59 15.50
1 3 -10 -7.60 11.30
0 3 -10 40.80 11.60
-1 3 -10 251.57 14.20
-1 3 -10 209.28 20.90
1 -3 10 262.17 21.40
-2 3 -10 11.30 4.80
-2 3 -10 1.10 8.20
4 2 -10 -31.20 12.40
3 2 -10 -11.30 12.10
2 2 -10 17.60 13.00
2 2 -10 14.60 6.60
1 2 -10 -1.40 4.90
1 2 -10 -2.30 10.90
-1 -2 10 -6.60 11.90
0 2 -10 379.06 28.20
0 2 -10 356.66 17.90
0 -2 10 369.96 25.40
-1 2 -10 28.00 12.50
-1 2 -10 61.89 7.90
-2 2 -10 84.49 9.50
-2 2 -10 64.19 13.60
-2 2 -10 55.09 10.50
5 1 -10 31.60 15.50
4 1 -10 33.80 9.20
3 1 -10 20.00 12.70
3 1 -10 -5.80 6.10
-3 -1 10 -11.90 13.00
2 1 -10 3.60 5.70
2 1 -10 9.00 12.10
-2 -1 10 -5.10 12.80
1 1 -10 9.20 5.20
1 1 -10 16.10 13.60
-1 -1 10 28.60 12.20
0 1 -10 27.80 13.20
0 1 -10 25.80 11.60
0 1 -10 29.20 6.40
-1 1 -10 9.90 8.40
-1 1 -10 5.30 5.40
-1 1 -10 13.60 11.00
-2 1 -10 276.47 18.20
5 0 -10 54.49 18.00
5 0 -10 40.10 11.00
4 0 -10 1.10 7.60
4 0 -10 17.90 13.30
3 0 -10 -4.20 6.30
3 0 -10 11.00 13.30
-3 0 10 14.90 14.20
2 0 -10 8.00 12.60
2 0 -10 15.20 6.70
-2 0 10 -6.70 12.10
1 0 -10 4.50 12.40
1 0 -10 4.80 5.60
0 0 -10 21.90 15.10
0 0 -10 35.80 7.20
0 0 -10 48.40 10.00
-1 0 -10 2.80 5.70
-1 0 -10 16.60 14.20
-1 0 -10 -4.70 7.50
-2 0 -10 1.50 5.50
-2 0 -10 3.80 11.30
5 -1 -10 408.46 24.10
5 -1 -10 446.46 36.20
4 -1 -10 1.90 7.40
4 -1 -10 -10.30 13.40
3 -1 -10 12.30 6.70
3 -1 -10 -23.20 12.10
2 -1 -10 8.40 12.60
1 -1 -10 -3.60 5.50
1 -1 -10 -2.00 14.30
0 -1 -10 5.00 14.20
0 -1 -10 2.60 7.60
0 -1 -10 -7.30 5.20
-1 -1 -10 -11.90 14.40
-1 -1 -10 2.80 7.80
-2 -1 -10 13.90 6.80
5 -2 -10 205.98 18.60
5 -2 -10 162.98 25.00
4 -2 -10 16.70 8.40
3 -2 -10 212.38 16.20
2 -2 -10 4.40 6.20
1 -2 -10 10.50 6.20
0 -2 -10 -7.70 8.70
0 -2 -10 3.60 13.40
0 -2 -10 1.70 7.70
-1 -2 -10 49.80 8.80
-1 -2 -10 50.19 9.40
-1 -2 -10 18.60 16.60
5 -3 -10 9.70 9.20
4 -3 -10 8.90 7.80
3 -3 -10 0.80 6.10
-3 3 10 4.80 7.10
2 -3 -10 31.20 8.30
-2 3 10 60.59 10.80
0 -3 -10 16.20 7.10
5 -4 -10 -13.10 7.70
-5 4 10 4.00 8.50
4 -4 -10 -5.30 8.20
-4 4 10 5.20 7.30
3 -4 -10 6.90 7.80
-3 4 10 -1.10 12.20
2 -4 -10 -5.90 6.60
-2 4 10 -1.20 7.60
1 -4 -10 14.10 7.60
-1 4 10 -20.50 7.60
4 -5 -10 33.90 10.10
-4 5 10 32.60 9.60
3 -5 -10 24.10 8.60
-3 5 10 15.10 9.30
2 -5 -10 1.10 7.20
-2 5 10 5.00 8.50
2 3 -11 4.00 14.10
1 3 -11 -13.10 12.30
0 3 -11 241.48 24.00
3 2 -11 -2.00 15.30
2 2 -11 5.80 7.30
2 2 -11 -19.90 14.80
1 2 -11 6.40 14.90
0 2 -11 33.80 14.80
0 2 -11 43.60 7.70
-1 2 -11 60.39 15.40
3 1 -11 23.40 15.70
3 1 -11 16.90 8.10
2 1 -11 17.80 16.40
1 1 -11 19.00 16.30
1 1 -11 22.00 7.10
0 1 -11 113.29 19.70
0 1 -11 121.89 11.40
-1 1 -11 3.90 6.30
-1 1 -11 -2.70 13.00
4 0 -11 23.00 9.40
4 0 -11 13.40 15.90
3 0 -11 24.80 15.90
3 0 -11 9.90 8.50
2 0 -11 -0.10 6.40
1 0 -11 59.29 19.40
1 0 -11 82.99 10.90
0 0 -11 19.00 15.90
0 0 -11 6.30 6.70
4 -1 -11 50.09 19.10
3 -1 -11 23.50 15.60
3 -1 -11 8.10 8.30
2 -1 -11 52.39 12.10
1 -1 -11 23.10 16.60
1 -1 -11 36.80 9.00
0 -1 -11 2.50 6.10
4 -2 -11 58.99 20.30
4 -2 -11 58.19 11.60
3 -2 -11 34.20 17.50
2 -2 -11 81.99 31.90
2 -2 -11 31.80 8.80
1 -2 -11 139.99 14.10
3 -3 -11 9.30 7.90
2 -3 -11 3.00 7.20
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 72269
_shelx_res_file
;
TITL tk221226aa_0m_a.res in P-1
tk221226aa_0m_a.res
created by SHELXL-2019/1 at 21:37:36 on 12-Dec-2024
CELL 0.71073 7.1461 8.6598 9.2803 90.742 101.274 113.887
ZERR 1.000 0.0019 0.0023 0.0025 0.009 0.009 0.009
LATT 1
SFAC C H F N O
UNIT 20 6 8 6 6
OMIT 0 1 0
L.S. 10
SHEL 20 0.84
ACTA
BOND
FMAP 2
PLAN 20
SIZE 0.180 0.124 0.060
CONF
TEMP -173.150
WGHT 0.036700 0.223800
FVAR 1.11935
C1 1 0.231036 0.687323 0.499121 11.00000 0.02207 0.01248 =
0.01731 0.00099 0.00929 0.00170
C2 1 0.092209 0.755870 0.519610 11.00000 0.01933 0.01530 =
0.01590 0.00447 0.00630 0.00189
C3 1 0.142040 0.872620 0.638614 11.00000 0.01875 0.01803 =
0.02147 0.00465 0.01047 0.00814
C4 1 0.332270 0.925075 0.736217 11.00000 0.02119 0.01712 =
0.01389 0.00080 0.00663 0.00471
C5 1 0.472298 0.857288 0.715832 11.00000 0.01927 0.01727 =
0.01581 0.00504 0.00477 0.00532
C6 1 0.421069 0.737533 0.598859 11.00000 0.01923 0.01616 =
0.02239 0.00562 0.01096 0.00690
C7 1 0.472839 0.798764 0.148314 11.00000 0.01697 0.01662 =
0.01922 0.00151 0.00374 0.00818
C8 1 0.280223 0.539075 0.040948 11.00000 0.01806 0.02086 =
0.01495 -0.00175 0.00037 0.01139
C9 1 0.087493 0.254806 -0.066793 11.00000 0.02280 0.01650 =
0.02135 -0.00271 0.00267 0.00681
AFIX 137
H9A 2 0.159037 0.207379 0.008882 11.00000 -1.50000
H9B 2 0.050618 0.188273 -0.162360 11.00000 -1.50000
H9C 2 -0.040371 0.250658 -0.040013 11.00000 -1.50000
AFIX 0
C10 1 0.263347 0.609771 0.265379 11.00000 0.01841 0.02040 =
0.01565 0.00195 0.00574 0.00936
F1 3 -0.093505 0.706200 0.423331 11.00000 0.02102 0.02405 =
0.01966 -0.00125 0.00081 0.00616
F2 3 0.005752 0.937684 0.656706 11.00000 0.02362 0.02496 =
0.02560 -0.00168 0.00664 0.01263
F3 3 0.662039 0.913907 0.806965 11.00000 0.02089 0.02518 =
0.01992 0.00015 0.00231 0.00890
F4 3 0.556501 0.672421 0.579927 11.00000 0.02636 0.02517 =
0.02984 -0.00119 0.00970 0.01396
N1 4 0.402597 0.767100 0.272559 11.00000 0.01806 0.01578 =
0.01597 0.00222 0.00688 0.00553
N2 4 0.418294 0.695106 0.027717 11.00000 0.01974 0.01793 =
0.01594 -0.00121 0.00460 0.00834
N3 4 0.194262 0.485952 0.156935 11.00000 0.01999 0.01708 =
0.01692 -0.00163 0.00381 0.00775
O1 5 0.381403 1.042118 0.857629 11.00000 0.02397 0.01782 =
0.01476 -0.00233 0.00778 0.00464
O2 5 0.225493 0.429693 -0.076991 11.00000 0.02360 0.01750 =
0.01707 -0.00418 0.00382 0.00745
O3 5 0.171979 0.562088 0.382951 11.00000 0.02550 0.01562 =
0.01753 -0.00251 0.00865 0.00224
HKLF 4
REM tk221226aa_0m_a.res in P-1
REM wR2 = 0.0918, GooF = S = 1.070, Restrained GooF = 1.070 for all data
REM R1 = 0.0381 for 1324 Fo > 4sig(Fo) and 0.0575 for all 1723 data
REM 182 parameters refined using 0 restraints
END
WGHT 0.0368 0.2242
REM Highest difference peak 0.215, deepest hole -0.275, 1-sigma level 0.059
Q1 1 0.2651 0.9447 0.6673 11.00000 0.05 0.22
Q2 1 -0.2402 0.6971 0.4060 11.00000 0.05 0.19
Q3 1 0.1948 0.7662 0.4840 11.00000 0.05 0.19
Q4 1 0.5363 0.5124 0.6991 11.00000 0.05 0.19
Q5 1 0.5812 0.8106 0.3292 11.00000 0.05 0.18
Q6 1 0.4613 0.6772 0.2811 11.00000 0.05 0.18
Q7 1 -0.2154 0.2283 -0.1387 11.00000 0.05 0.18
Q8 1 -0.2409 0.5383 0.3960 11.00000 0.05 0.18
Q9 1 0.3576 0.7546 0.5246 11.00000 0.05 0.17
Q10 1 -0.1537 0.1475 -0.1925 11.00000 0.05 0.17
Q11 1 0.2647 0.6938 0.6922 11.00000 0.05 0.17
Q12 1 -0.0264 0.4438 0.1552 11.00000 0.05 0.17
Q13 1 0.3781 0.4062 0.1754 11.00000 0.05 0.17
Q14 1 0.3315 0.9243 0.5388 11.00000 0.05 0.17
Q15 1 0.1786 1.0592 0.8110 11.00000 0.05 0.16
Q16 1 0.2126 0.9328 0.4729 11.00000 0.05 0.16
Q17 1 0.2825 0.6611 -0.0058 11.00000 0.05 0.16
Q18 1 0.4141 0.4549 0.6392 11.00000 0.05 0.16
Q19 1 0.6230 0.7417 0.8242 11.00000 0.05 0.16
Q20 1 0.5251 0.5868 0.0388 11.00000 0.05 0.16
;
_shelx_res_checksum 40458
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
C C1 0.2310(4) 0.6873(3) 0.4991(2) 0.0184(5) Uani d 1 . .
C C2 0.0922(4) 0.7559(3) 0.5196(2) 0.0182(5) Uani d 1 . .
C C3 0.1420(4) 0.8726(3) 0.6386(2) 0.0183(5) Uani d 1 . .
C C4 0.3323(4) 0.9251(3) 0.7362(2) 0.0181(5) Uani d 1 . .
C C5 0.4723(4) 0.8573(3) 0.7158(2) 0.0180(5) Uani d 1 . .
C C6 0.4211(4) 0.7375(3) 0.5989(2) 0.0184(5) Uani d 1 . .
C C7 0.4728(4) 0.7988(3) 0.1483(2) 0.0172(5) Uani d 1 . .
C C8 0.2802(4) 0.5391(3) 0.0409(2) 0.0174(5) Uani d 1 . .
C C9 0.0875(4) 0.2548(3) -0.0668(3) 0.0210(6) Uani d 1 . .
H H9A 0.159037 0.207379 0.008882 0.032 Uiso calc 1 . .
H H9B 0.050618 0.188273 -0.162360 0.032 Uiso calc 1 . .
H H9C -0.040371 0.250658 -0.040013 0.032 Uiso calc 1 . .
C C10 0.2633(4) 0.6098(3) 0.2654(2) 0.0174(5) Uani d 1 . .
F F1 -0.0935(2) 0.70620(17) 0.42333(14) 0.0232(4) Uani d 1 . .
F F2 0.0058(2) 0.93768(17) 0.65671(14) 0.0237(4) Uani d 1 . .
F F3 0.6620(2) 0.91391(17) 0.80696(14) 0.0226(3) Uani d 1 . .
F F4 0.5565(2) 0.67242(18) 0.57993(15) 0.0256(4) Uani d 1 . .
N N1 0.4026(3) 0.7671(2) 0.2726(2) 0.0166(4) Uani d 1 . .
N N2 0.4183(3) 0.6951(2) 0.0277(2) 0.0176(5) Uani d 1 . .
N N3 0.1943(3) 0.4860(2) 0.1569(2) 0.0181(5) Uani d 1 . .
O O1 0.3814(2) 1.0421(2) 0.85763(16) 0.0197(4) Uani d 1 . .
O O2 0.2255(2) 0.4297(2) -0.07699(16) 0.0199(4) Uani d 1 . .
O O3 0.1720(2) 0.5621(2) 0.38295(17) 0.0211(4) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0221(14) 0.0125(12) 0.0173(12) 0.0017(11) 0.0093(10) 0.0010(10)
C2 0.0193(13) 0.0153(12) 0.0159(12) 0.0019(11) 0.0063(10) 0.0045(10)
C3 0.0187(13) 0.0180(13) 0.0215(13) 0.0081(11) 0.0105(10) 0.0047(10)
C4 0.0212(14) 0.0171(13) 0.0139(12) 0.0047(11) 0.0066(10) 0.0008(10)
C5 0.0193(13) 0.0173(13) 0.0158(12) 0.0053(11) 0.0048(10) 0.0050(10)
C6 0.0192(13) 0.0162(13) 0.0224(13) 0.0069(11) 0.0110(10) 0.0056(10)
C7 0.0170(13) 0.0166(13) 0.0192(13) 0.0082(11) 0.0037(10) 0.0015(10)
C8 0.0181(13) 0.0209(13) 0.0150(12) 0.0114(11) 0.0004(10) -0.0017(10)
C9 0.0228(13) 0.0165(13) 0.0214(13) 0.0068(11) 0.0027(10) -0.0027(10)
C10 0.0184(13) 0.0204(14) 0.0156(12) 0.0094(12) 0.0057(10) 0.0019(10)
F1 0.0210(8) 0.0241(8) 0.0197(7) 0.0062(7) 0.0008(6) -0.0013(6)
F2 0.0236(8) 0.0250(8) 0.0256(7) 0.0126(7) 0.0066(6) -0.0017(6)
F3 0.0209(8) 0.0252(8) 0.0199(7) 0.0089(7) 0.0023(6) 0.0002(6)
F4 0.0264(8) 0.0252(8) 0.0298(8) 0.0140(7) 0.0097(6) -0.0012(6)
N1 0.0181(11) 0.0158(11) 0.0160(10) 0.0055(9) 0.0069(8) 0.0022(8)
N2 0.0197(11) 0.0179(11) 0.0159(10) 0.0083(9) 0.0046(8) -0.0012(8)
N3 0.0200(11) 0.0171(11) 0.0169(10) 0.0077(9) 0.0038(8) -0.0016(8)
O1 0.0240(9) 0.0178(9) 0.0148(8) 0.0046(8) 0.0078(7) -0.0023(7)
O2 0.0236(10) 0.0175(9) 0.0171(8) 0.0074(8) 0.0038(7) -0.0042(7)
O3 0.0255(10) 0.0156(9) 0.0175(8) 0.0022(8) 0.0087(7) -0.0025(7)
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'
F F 0.0171 0.0103 '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 C1 C2 . . 119.53(19) ?
C6 C1 O3 . . 120.98(19) ?
C2 C1 O3 . . 119.4(2) ?
F1 C2 C3 . . 119.9(2) ?
F1 C2 C1 . . 119.63(19) ?
C3 C2 C1 . . 120.5(2) ?
F2 C3 C4 . . 120.23(19) ?
F2 C3 C2 . . 119.7(2) ?
C4 C3 C2 . . 120.1(2) ?
C3 C4 C5 . . 119.6(2) ?
C3 C4 O1 . . 119.94(19) ?
C5 C4 O1 . . 120.39(19) ?
F3 C5 C6 . . 119.70(19) ?
F3 C5 C4 . . 119.79(19) ?
C6 C5 C4 . . 120.4(2) ?
F4 C6 C5 . . 120.2(2) ?
F4 C6 C1 . . 120.02(19) ?
C5 C6 C1 . . 119.8(2) ?
N2 C7 N1 . . 128.3(2) ?
N2 C7 O1 . 2_676 114.5(2) ?
N1 C7 O1 . 2_676 117.21(19) ?
O2 C8 N2 . . 114.0(2) ?
O2 C8 N3 . . 118.8(2) ?
N2 C8 N3 . . 127.23(19) ?
N1 C10 N3 . . 129.0(2) ?
N1 C10 O3 . . 117.82(19) ?
N3 C10 O3 . . 113.2(2) ?
C10 N1 C7 . . 111.66(19) ?
C7 N2 C8 . . 112.2(2) ?
C10 N3 C8 . . 111.6(2) ?
C7 O1 C4 2_676 . 116.00(18) ?
C8 O2 C9 . . 117.07(18) ?
C10 O3 C1 . . 116.55(18) ?
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
C1 C6 . 1.382(3) ?
C1 C2 . 1.386(3) ?
C1 O3 . 1.392(3) ?
C2 F1 . 1.345(3) ?
C2 C3 . 1.376(3) ?
C3 F2 . 1.342(2) ?
C3 C4 . 1.372(3) ?
C4 C5 . 1.389(3) ?
C4 O1 . 1.396(2) ?
C5 F3 . 1.340(3) ?
C5 C6 . 1.377(3) ?
C6 F4 . 1.338(2) ?
C7 N2 . 1.315(3) ?
C7 N1 . 1.334(3) ?
C7 O1 2_676 1.360(3) ?
C8 O2 . 1.324(2) ?
C8 N2 . 1.337(3) ?
C8 N3 . 1.338(3) ?
C9 O2 . 1.451(3) ?
C10 N1 . 1.313(3) ?
C10 N3 . 1.325(3) ?
C10 O3 . 1.364(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 F1 . . . . -179.5(2) ?
O3 C1 C2 F1 . . . . -3.0(3) ?
C6 C1 C2 C3 . . . . -0.3(4) ?
O3 C1 C2 C3 . . . . 176.2(2) ?
F1 C2 C3 F2 . . . . -0.8(3) ?
C1 C2 C3 F2 . . . . 180.0(2) ?
F1 C2 C3 C4 . . . . -179.3(2) ?
C1 C2 C3 C4 . . . . 1.5(4) ?
F2 C3 C4 C5 . . . . -179.7(2) ?
C2 C3 C4 C5 . . . . -1.2(4) ?
F2 C3 C4 O1 . . . . 2.2(3) ?
C2 C3 C4 O1 . . . . -179.3(2) ?
C3 C4 C5 F3 . . . . 176.9(2) ?
O1 C4 C5 F3 . . . . -5.0(3) ?
C3 C4 C5 C6 . . . . -0.3(4) ?
O1 C4 C5 C6 . . . . 177.8(2) ?
F3 C5 C6 F4 . . . . 2.9(3) ?
C4 C5 C6 F4 . . . . -179.9(2) ?
F3 C5 C6 C1 . . . . -175.7(2) ?
C4 C5 C6 C1 . . . . 1.5(4) ?
C2 C1 C6 F4 . . . . -179.8(2) ?
O3 C1 C6 F4 . . . . 3.7(4) ?
C2 C1 C6 C5 . . . . -1.2(4) ?
O3 C1 C6 C5 . . . . -177.7(2) ?
N3 C10 N1 C7 . . . . 2.1(3) ?
O3 C10 N1 C7 . . . . -177.36(18) ?
N2 C7 N1 C10 . . . . 0.6(3) ?
O1 C7 N1 C10 2_676 . . . -179.86(19) ?
N1 C7 N2 C8 . . . . -2.5(3) ?
O1 C7 N2 C8 2_676 . . . 177.90(18) ?
O2 C8 N2 C7 . . . . -178.34(18) ?
N3 C8 N2 C7 . . . . 2.4(3) ?
N1 C10 N3 C8 . . . . -2.2(3) ?
O3 C10 N3 C8 . . . . 177.27(18) ?
O2 C8 N3 C10 . . . . -179.58(19) ?
N2 C8 N3 C10 . . . . -0.3(3) ?
C3 C4 O1 C7 . . . 2_676 -108.0(3) ?
C5 C4 O1 C7 . . . 2_676 74.0(3) ?
N2 C8 O2 C9 . . . . 175.75(18) ?
N3 C8 O2 C9 . . . . -4.9(3) ?
N1 C10 O3 C1 . . . . 1.8(3) ?
N3 C10 O3 C1 . . . . -177.71(18) ?
C6 C1 O3 C10 . . . . -77.2(3) ?
C2 C1 O3 C10 . . . . 106.4(2) ?