#------------------------------------------------------------------------------
#$Date: 2025-04-05 13:35:41 +0200 (Sat, 05 Apr 2025) $
#$Revision: 299176 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023410.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_2023410
loop_
_publ_author_name
'Guseinov, Firudin I.'
'Afanaseva, Ksenia A.'
'A Vil, Vera'
'Ugrak, Bogdan I.'
'Samigullina, Aida I.'
'Zangrando, Ennio'
'Belay, Alebel N.'
_publ_section_title
;
Crystal structure of
1-[(4-chloro-phen-yl)di-phenylyl-meth-yl]-3-(tri-fluoro-meth-yl)-1H-pyrazole.
;
_journal_coeditor_code ZV2037
_journal_issue 'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 235
_journal_page_last 238
_journal_paper_doi 10.1107/S2056989025001185
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C23 H16 Cl F3 N2'
_chemical_formula_moiety 'C23 H16 Cl F3 N2'
_chemical_formula_sum 'C23 H16 Cl F3 N2'
_chemical_formula_weight 412.83
_chemical_name_systematic
;
1-[(4-Chlorophenyl)diphenylmethyl]-3-(trifluoromethyl)-1H-pyrazole
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/2
_cell_angle_alpha 90
_cell_angle_beta 90.4278(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.12054(10)
_cell_length_b 8.93314(6)
_cell_length_c 17.75198(15)
_cell_measurement_reflns_used 19127
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 79.53
_cell_measurement_theta_min 2.49
_cell_volume 1922.03(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0261
_diffrn_reflns_av_unetI/netI 0.0195
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 25542
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 79.806
_diffrn_reflns_theta_min 3.647
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 2.114
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.688
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.427
_exptl_crystal_description prism
_exptl_crystal_F_000 848
_exptl_crystal_size_max 0.180
_exptl_crystal_size_mid 0.110
_exptl_crystal_size_min 0.060
_refine_diff_density_max 0.435
_refine_diff_density_min -0.460
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.073
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 270
_refine_ls_number_reflns 4102
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.073
_refine_ls_R_factor_all 0.0395
_refine_ls_R_factor_gt 0.0382
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.9694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1064
_refine_ls_wR_factor_ref 0.1076
_reflns_number_gt 3917
_reflns_number_total 4102
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zv2037.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023410.cif.'
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023410
_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 0.702
_shelx_estimated_absorpt_t_max 0.884
_shelx_hkl_file
;
0 0 -1 0.88 0.11
0 0 2 1124.62 26.91
0 0 -2 1082.29 26.73
0 0 3 0.20 0.26
0 0 -3 -0.09 0.18
0 0 -4 9944.63 239.41
0 0 4 9999.00 239.76
0 0 5 0.28 0.37
0 0 -5 -0.05 0.26
0 0 -6 461.68 12.43
0 0 6 469.47 12.93
0 0 7 0.10 0.41
0 0 -7 -0.29 0.34
0 0 -8 1954.41 48.82
0 0 8 1980.58 49.78
0 0 9 0.15 0.57
0 0 9 -0.15 0.26
0 0 -9 0.38 0.35
0 0 -10 217.16 7.30
0 0 10 228.51 8.38
0 0 10 221.16 6.21
0 0 11 0.05 0.33
0 0 11 -0.20 0.57
0 0 12 198.77 8.46
0 0 12 197.35 5.89
0 0 13 0.38 0.37
0 0 13 0.26 0.77
0 0 13 -0.18 0.31
0 0 -13 0.44 0.38
0 0 13 0.06 0.30
0 0 14 87.68 3.25
0 0 14 88.35 5.62
0 0 -14 83.15 3.28
0 0 14 89.90 3.27
0 0 -15 -0.30 0.51
0 0 15 0.07 0.37
0 0 15 0.31 0.69
0 0 15 0.28 0.42
0 0 15 -0.20 0.39
0 0 -15 0.08 0.47
0 0 16 23.13 2.97
0 0 -16 21.60 1.61
0 0 16 21.44 1.45
0 0 -16 21.15 1.51
0 0 16 23.00 1.50
0 0 -17 0.17 0.52
0 0 17 -0.21 0.43
0 0 -17 -0.08 0.49
0 0 17 -0.22 0.49
0 0 -18 31.59 1.88
0 0 18 30.59 1.72
0 0 -18 31.14 1.78
0 0 18 32.68 1.81
0 0 -19 0.28 0.54
0 0 19 0.06 0.43
0 0 19 0.13 0.45
0 0 -19 -0.13 0.43
0 0 20 20.56 1.24
0 0 -20 21.25 1.33
0 0 21 0.24 0.31
0 0 -21 -0.27 0.39
0 0 -22 7.82 0.62
0 0 -22 7.14 0.53
0 1 0 0.15 0.12
0 1 1 130.11 3.33
0 1 1 126.86 3.39
0 1 -1 133.50 3.69
0 -1 1 134.77 3.42
0 1 2 1190.76 30.11
0 1 2 1252.71 30.13
0 1 -2 1250.68 30.14
0 -1 2 1244.65 30.14
0 1 -3 1808.82 44.74
0 1 -3 1821.57 44.23
0 -1 3 1898.63 44.58
0 1 3 1836.83 44.55
0 1 3 1778.57 44.21
0 1 -4 258.19 7.38
0 1 -4 256.41 6.69
0 1 4 247.83 6.68
0 -1 4 269.88 7.34
0 1 4 268.34 7.32
0 1 -5 748.17 18.36
0 1 5 671.33 17.25
0 -1 5 756.55 18.39
0 1 -5 692.08 17.26
0 1 5 752.62 18.42
0 1 -6 61.66 2.75
0 1 6 62.91 2.91
0 -1 6 60.59 2.82
0 1 -7 172.56 5.95
0 1 7 175.70 6.13
0 -1 7 179.36 6.15
0 1 -8 1.17 0.54
0 1 8 1.00 0.61
0 -1 8 0.50 0.58
0 1 -9 161.22 5.99
0 -1 9 162.08 6.36
0 1 9 159.69 6.37
0 -1 9 159.71 4.64
0 1 9 161.50 4.64
0 1 -10 112.60 4.91
0 -1 10 110.13 3.55
0 -1 10 116.83 5.41
0 1 10 113.80 3.58
0 1 10 115.85 5.44
0 1 -11 278.03 9.50
0 1 11 283.52 7.83
0 1 11 288.52 10.35
0 -1 11 282.41 7.82
0 -1 11 273.31 10.19
0 1 -12 0.98 0.60
0 -1 12 1.81 0.86
0 1 12 1.37 0.73
0 1 12 2.31 0.49
0 -1 12 1.37 0.41
0 -1 13 6.29 0.68
0 1 13 8.03 0.80
0 1 13 5.39 1.38
0 -1 13 6.13 1.40
0 1 13 5.37 0.70
0 -1 13 6.35 0.71
0 -1 13 6.97 0.80
0 1 13 6.97 0.80
0 -1 -13 6.49 0.75
0 1 13 6.69 0.75
0 1 -13 5.23 0.72
0 -1 -14 40.87 2.11
0 1 14 41.86 2.03
0 -1 14 39.94 1.91
0 1 14 42.88 2.07
0 -1 14 39.91 3.74
0 1 14 36.39 3.50
0 1 14 40.48 2.03
0 -1 14 39.92 1.93
0 -1 -14 42.12 2.04
0 1 -14 40.43 2.07
0 -1 -15 48.63 2.34
0 1 -15 48.36 2.41
0 1 15 42.64 2.16
0 -1 15 45.83 2.12
0 -1 15 53.09 4.35
0 1 15 47.17 4.13
0 1 15 42.34 2.20
0 -1 15 45.20 2.13
0 -1 -15 40.77 2.13
0 1 -15 47.25 2.30
0 1 -16 15.80 1.38
0 -1 -16 17.17 1.36
0 1 16 16.38 1.29
0 -1 16 18.33 1.26
0 1 -16 14.46 1.27
0 -1 -16 17.56 1.32
0 1 16 14.14 1.22
0 -1 16 14.84 1.18
0 -1 16 14.95 2.37
0 1 16 12.76 2.27
0 1 17 34.27 1.88
0 -1 17 34.16 1.81
0 1 -17 34.39 2.03
0 -1 -17 35.47 2.01
0 1 -17 34.75 1.99
0 -1 -17 34.12 1.86
0 1 17 31.83 1.87
0 -1 17 32.77 1.82
0 1 18 8.52 0.94
0 -1 18 6.90 0.83
0 -1 -18 8.00 0.96
0 1 -18 8.11 1.02
0 -1 -18 7.66 0.85
0 1 -18 7.19 0.95
0 1 18 7.53 0.92
0 -1 18 8.41 0.88
0 1 19 5.35 0.77
0 -1 19 5.73 0.74
0 -1 -19 5.77 0.80
0 1 -19 7.42 0.93
0 -1 19 8.04 0.83
0 1 -19 5.00 0.78
0 -1 -20 21.03 1.29
0 1 -20 23.41 1.44
0 -1 20 24.53 1.34
0 -1 20 24.73 1.33
0 1 20 23.30 1.33
0 -1 -21 0.29 0.29
0 1 -21 0.18 0.37
0 -1 21 0.38 0.32
0 1 -21 0.14 0.36
0 1 21 0.20 0.30
0 -1 -21 0.23 0.35
0 1 22 2.40 0.35
0 1 -22 2.28 0.37
0 1 22 2.72 0.34
0 -1 22 2.65 0.33
0 -1 -22 2.64 0.37
0 1 -22 2.94 0.38
0 2 0 144.85 4.25
0 2 -1 1355.15 32.69
0 2 1 1333.03 32.22
0 2 -1 1351.34 32.84
0 2 1 1300.68 31.80
0 -2 1 1325.46 31.85
0 2 -2 673.59 17.66
0 2 2 688.20 16.80
0 -2 2 708.95 17.04
0 2 2 678.27 16.99
0 2 -2 680.25 17.62
0 2 2 675.40 17.65
0 -2 3 81.57 2.76
0 2 -3 81.43 2.96
0 2 3 83.28 2.76
0 2 3 86.30 3.02
0 2 -4 194.40 6.19
0 2 -4 190.28 5.74
0 2 4 194.19 5.76
0 2 4 198.40 5.81
0 -2 4 199.52 5.84
0 2 -5 102.14 3.97
0 2 5 97.10 3.65
0 2 -5 99.48 3.36
0 -2 5 103.55 3.71
0 2 5 97.08 3.36
0 2 -6 55.54 2.84
0 2 6 50.62 2.07
0 -2 6 49.34 2.57
0 2 6 52.22 2.59
0 2 -6 50.97 2.06
0 2 -7 468.80 13.26
0 -2 7 480.49 13.12
0 2 -7 439.26 11.69
0 2 7 479.80 13.13
0 2 7 436.67 11.71
0 2 -8 765.38 20.91
0 2 8 769.76 20.94
0 -2 8 746.52 20.85
0 2 -9 1.91 0.75
0 2 9 2.20 0.39
0 -2 9 2.06 0.38
0 -2 9 2.89 0.84
0 2 9 2.12 0.72
0 2 -10 64.37 3.69
0 -2 10 66.67 3.87
0 2 10 61.15 2.31
0 2 10 64.64 3.86
0 -2 10 62.96 2.33
0 2 -11 1.79 0.79
0 -2 11 3.85 1.03
0 2 11 3.66 1.07
0 -2 11 2.66 0.49
0 2 11 2.84 0.49
0 -2 12 397.95 10.63
0 2 12 392.63 10.63
0 2 -12 404.27 13.11
0 2 12 369.82 10.62
0 -2 12 410.96 13.70
0 2 12 416.28 13.80
0 2 13 4.56 0.60
0 -2 13 4.85 0.62
0 2 13 5.69 1.39
0 -2 13 3.60 1.17
0 -2 13 3.75 0.54
0 2 13 3.96 0.66
0 -2 -13 4.58 0.67
0 2 14 95.01 3.37
0 -2 14 98.34 3.44
0 -2 14 105.49 6.16
0 2 14 107.09 6.18
0 -2 14 94.83 3.36
0 2 14 93.47 3.62
0 2 -14 98.35 3.69
0 -2 -14 99.92 3.64
0 2 15 55.21 2.30
0 -2 15 55.62 2.39
0 -2 15 54.04 4.44
0 2 15 49.11 4.27
0 -2 -15 54.50 2.52
0 2 15 56.59 2.57
0 -2 15 55.46 2.32
0 2 -15 57.51 2.64
0 -2 16 6.37 0.73
0 -2 16 7.10 1.74
0 2 16 5.57 1.51
0 -2 -16 6.78 0.86
0 -2 16 7.33 0.80
0 2 16 5.90 0.82
0 2 -16 6.67 0.93
0 2 17 7.76 0.94
0 -2 -17 6.55 0.86
0 2 -17 7.33 0.98
0 -2 17 8.67 0.90
0 2 18 117.11 4.16
0 -2 18 120.55 3.98
0 2 -18 119.67 4.24
0 -2 18 122.19 4.04
0 -2 -18 114.29 4.04
0 2 19 30.36 1.66
0 -2 19 30.58 1.56
0 -2 -19 28.33 1.51
0 -2 19 32.24 1.60
0 2 -19 29.57 1.70
0 -2 20 0.62 0.37
0 2 20 0.35 0.36
0 -2 -20 0.64 0.32
0 -2 20 1.11 0.39
0 -2 -21 6.66 0.63
0 2 -21 8.30 0.67
0 2 -21 7.75 0.71
0 2 21 7.38 0.65
0 -2 21 8.38 0.63
0 2 21 6.83 0.62
0 2 -22 2.99 0.36
0 2 22 3.25 0.33
0 2 22 3.35 0.34
0 -2 22 3.54 0.33
0 3 0 0.18 0.42
0 3 0 1.12 0.39
0 3 -1 517.95 14.00
0 3 1 502.19 13.18
0 3 -1 510.82 13.67
0 3 -2 79.60 3.38
0 3 2 85.91 3.45
0 3 -2 88.68 3.40
0 3 2 86.81 2.63
0 3 2 75.41 2.24
0 -3 2 83.19 2.36
0 3 -3 332.22 10.18
0 3 3 363.58 10.30
0 3 -3 366.37 10.41
0 3 3 353.72 9.27
0 -3 3 357.15 9.36
0 3 -4 573.47 15.90
0 3 4 578.82 15.93
0 -3 4 598.73 15.38
0 3 4 600.93 15.31
0 3 -5 62.46 2.84
0 3 5 68.42 2.96
0 3 5 61.64 2.68
0 -3 5 62.66 2.75
0 3 -6 43.11 2.23
0 -3 6 45.39 2.44
0 3 6 48.05 2.45
0 3 6 43.68 2.28
0 3 -6 46.37 2.81
0 3 7 9.27 1.13
0 3 7 9.80 0.98
0 -3 7 9.98 1.21
0 3 -7 10.27 0.99
0 3 -7 9.02 1.31
0 3 8 213.97 7.20
0 -3 8 210.88 7.25
0 3 -8 193.74 6.01
0 3 8 188.68 6.00
0 3 -8 182.41 5.71
0 3 -8 214.01 7.64
0 3 -9 269.47 7.98
0 3 -9 306.17 10.16
0 3 9 292.99 9.70
0 -3 9 285.83 7.62
0 3 9 274.62 7.61
0 -3 9 304.41 9.85
0 3 -10 21.02 2.24
0 3 10 18.81 2.04
0 -3 10 22.14 2.19
0 -3 10 20.53 1.15
0 3 10 20.30 1.15
0 3 -11 337.52 11.71
0 -3 11 318.19 11.56
0 3 11 326.27 11.52
0 3 12 65.84 2.81
0 3 -12 64.07 2.94
0 -3 12 69.25 2.55
0 3 12 69.74 2.70
0 3 -12 71.04 2.81
0 3 -12 67.56 4.41
0 -3 12 74.99 4.66
0 3 12 60.47 4.26
0 3 13 276.82 8.05
0 3 13 277.31 7.78
0 3 -13 244.09 8.08
0 -3 13 269.03 7.59
0 3 -13 271.95 7.95
0 3 -13 274.85 10.61
0 -3 13 257.20 10.66
0 3 13 285.18 10.98
0 3 -14 17.63 1.41
0 3 14 16.00 1.33
0 -3 14 15.49 1.13
0 3 -14 15.09 1.31
0 3 14 18.08 1.24
0 -3 14 20.44 2.54
0 3 14 15.96 2.31
0 3 -15 12.48 1.24
0 3 15 13.14 1.19
0 -3 15 13.83 1.08
0 3 -15 13.41 1.24
0 3 15 13.25 1.07
0 -3 15 13.84 2.22
0 3 15 11.18 1.99
0 3 16 10.10 1.08
0 3 -16 10.33 1.11
0 -3 16 9.78 0.92
0 3 17 40.22 2.08
0 3 -17 35.32 2.04
0 -3 17 37.66 1.82
0 3 18 0.14 0.46
0 -3 18 0.38 0.41
0 3 -18 0.29 0.55
0 -3 19 7.38 0.72
0 3 19 7.22 0.81
0 3 19 6.08 0.80
0 -3 19 7.33 0.71
0 3 -19 6.75 0.82
0 3 20 -0.13 0.35
0 -3 -20 0.12 0.27
0 -3 20 0.08 0.31
0 3 20 0.09 0.34
0 -3 20 -0.07 0.28
0 3 -20 -0.10 0.39
0 3 21 59.95 2.03
0 3 -21 60.51 2.08
0 -3 21 64.56 2.00
0 3 21 64.81 2.05
0 4 0 46.95 2.79
0 4 0 46.48 2.33
0 4 -1 150.97 5.65
0 4 -1 146.16 5.17
0 4 1 140.27 4.70
0 4 2 52.07 2.93
0 4 -2 50.28 2.86
0 4 -2 51.89 2.75
0 4 2 49.61 2.05
0 4 -3 142.66 5.51
0 4 3 141.56 5.56
0 4 -3 140.69 5.47
0 4 -4 94.62 4.31
0 4 4 83.76 2.82
0 4 -4 87.97 4.02
0 4 -4 91.08 3.04
0 4 -5 361.15 11.29
0 4 -5 342.54 9.39
0 -4 5 346.90 9.79
0 4 5 347.57 9.63
0 4 5 354.29 10.75
0 4 -5 350.88 10.68
0 4 -6 199.74 6.11
0 -4 6 207.25 6.81
0 4 6 211.43 6.67
0 4 -6 221.23 7.25
0 4 6 221.74 7.31
0 4 -7 282.19 8.15
0 4 7 293.91 9.16
0 4 -7 290.83 9.06
0 4 7 292.58 9.02
0 -4 7 285.92 9.12
0 4 -8 0.20 0.62
0 4 -8 0.14 0.44
0 4 8 0.75 0.45
0 4 -8 0.21 0.39
0 -4 8 0.14 0.43
0 4 8 0.27 0.38
0 4 -9 0.67 0.46
0 4 -9 0.43 0.68
0 -4 9 1.14 0.62
0 4 9 1.09 0.59
0 4 -10 25.30 1.68
0 4 10 26.20 1.47
0 4 10 26.08 1.48
0 4 10 26.92 1.60
0 4 10 20.88 2.13
0 -4 10 21.39 2.19
0 4 -10 22.50 2.51
0 4 11 200.47 6.44
0 4 -11 208.78 6.69
0 4 -11 204.93 8.88
0 4 -11 205.40 5.95
0 4 11 208.84 6.26
0 -4 11 206.55 8.41
0 4 11 202.27 8.25
0 4 -11 210.48 6.28
0 4 -12 366.19 9.93
0 4 12 347.13 10.04
0 4 -12 337.60 9.37
0 4 -12 355.16 12.98
0 4 12 361.89 9.83
0 4 12 354.96 12.43
0 -4 12 354.29 12.53
0 4 -12 328.00 10.16
0 4 -12 351.99 9.86
0 4 -13 2.37 0.66
0 4 -13 2.43 0.62
0 -4 13 2.55 0.50
0 4 -13 1.94 0.72
0 4 -13 4.29 1.24
0 4 13 2.71 0.72
0 4 13 3.36 1.00
0 4 13 2.39 0.58
0 4 -14 92.53 3.56
0 4 14 87.70 3.62
0 -4 14 92.29 3.22
0 4 -14 91.59 3.58
0 4 14 91.97 3.41
0 4 -15 26.48 1.71
0 4 15 25.89 1.74
0 4 -15 27.27 1.74
0 -4 15 26.40 1.50
0 4 15 23.84 1.68
0 4 -16 54.09 2.54
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-10 3 11 80.29 3.04
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10 3 -8 134.41 4.22
10 3 -7 70.31 2.67
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-10 3 7 69.14 2.71
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10 3 -6 21.58 2.73
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10 3 -6 23.15 1.33
10 3 -6 25.44 1.43
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10 3 -5 18.22 2.51
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10 3 -5 19.40 1.26
10 3 -5 22.16 1.38
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10 3 -4 8.22 1.72
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10 -3 -4 11.08 2.28
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10 -3 -3 17.30 2.82
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-10 3 2 168.94 5.31
10 -3 -2 167.07 9.09
10 3 -2 161.41 9.06
10 3 -2 176.63 5.47
10 -3 -2 168.89 5.75
10 3 -2 168.22 5.74
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10 3 1 161.14 5.21
10 3 1 163.43 5.10
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-10 -3 -2 22.32 1.48
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14 -1 -1 2.78 0.40
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14 2 -2 248.36 6.42
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14 4 -2 31.00 1.18
14 4 -2 31.89 1.21
14 4 -1 32.99 1.20
14 4 -1 34.63 1.24
14 4 0 4.48 0.40
14 4 0 4.59 0.43
14 4 1 15.04 0.72
-14 4 -1 11.17 0.53
14 4 2 33.22 1.16
14 4 2 29.80 1.11
-14 4 -3 32.84 1.09
14 4 3 30.76 1.15
14 4 3 32.24 1.10
-14 4 -4 11.23 0.52
-14 4 -4 13.61 0.60
14 4 5 24.40 0.88
-14 4 -5 25.26 0.88
15 0 -3 0.30 0.19
15 0 -2 45.98 1.54
15 0 -1 0.02 0.21
15 0 0 143.42 3.96
15 0 1 0.11 0.16
15 0 2 4.54 0.37
15 0 2 5.97 0.43
15 0 3 0.12 0.16
15 0 3 0.13 0.16
15 0 4 29.48 1.04
15 0 5 0.11 0.13
15 1 -3 13.98 0.65
15 -1 -3 16.05 0.68
15 1 -2 23.30 0.94
15 -1 -2 23.65 0.94
15 1 -1 64.63 2.00
15 -1 -1 63.43 1.99
15 1 0 48.94 1.52
15 -1 0 51.79 1.52
15 1 1 7.56 0.46
15 -1 2 2.85 0.30
15 1 2 2.70 0.31
15 1 2 2.47 0.28
15 1 3 38.04 1.29
15 -1 3 42.14 1.31
15 1 3 39.98 1.34
15 -1 3 40.34 1.29
15 1 4 0.44 0.17
15 -1 4 0.16 0.14
15 1 5 1.18 0.18
15 2 -3 0.09 0.14
15 2 -2 46.37 1.45
15 2 -2 45.42 1.44
15 2 -1 1.50 0.25
15 2 0 0.10 0.17
15 2 1 14.10 0.60
15 2 2 0.43 0.16
15 2 2 0.24 0.15
15 2 3 29.63 1.01
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 59352
_shelx_res_file
;
TITL g-39_g_a.res in P2(1)/c
i.res
created by SHELXL-2018/3 at 21:39:49 on 10-Jan-2025
CELL 1.54184 12.12054 8.93314 17.75198 90 90.4278 90
ZERR 4 0.0001 0.00006 0.00015 0 0.0008 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl F N
UNIT 92 64 4 12 8
EQIV $1 2-X,1-Y,1-Z
L.S. 10
PLAN 10
SIZE 0.06 0.11 0.18
TEMP -173
CONF
HTAB C17 N1
HTAB C22 F2_$1
BOND $H
fmap 2
acta
MORE -1
REM
REM
REM
WGHT 0.056000 0.969400
FVAR 0.47260
CL1 3 0.367743 0.040334 0.332216 11.00000 0.02764 0.04080 =
0.04168 -0.01070 -0.00535 -0.00851
F1 4 0.939957 -0.016544 0.320899 11.00000 0.03532 0.03482 =
0.04286 -0.01016 -0.00639 0.00671
F2 4 1.041523 0.007468 0.417798 11.00000 0.06713 0.04180 =
0.04042 -0.00606 -0.02121 0.02787
F3 4 1.094928 0.095193 0.310672 11.00000 0.04127 0.04474 =
0.08940 -0.00650 0.03698 0.00680
N1 5 0.860431 0.232373 0.408163 11.00000 0.02089 0.02012 =
0.02697 -0.00067 0.00144 0.00294
N2 5 0.839920 0.380395 0.415387 11.00000 0.01945 0.01884 =
0.02190 0.00175 0.00086 0.00135
C1 1 0.921347 0.464473 0.384713 11.00000 0.02638 0.02455 =
0.03625 0.00661 0.00810 -0.00014
AFIX 43
H1 2 0.924180 0.570700 0.383099 11.00000 -1.20000
AFIX 0
C2 1 0.998880 0.367921 0.356441 11.00000 0.02560 0.03171 =
0.03900 0.00696 0.01072 0.00169
AFIX 43
H2 2 1.065849 0.391975 0.331748 11.00000 -1.20000
AFIX 0
C3 1 0.956592 0.226651 0.372354 11.00000 0.02099 0.02966 =
0.02242 0.00114 -0.00057 0.00373
C4 1 1.008041 0.079225 0.355355 11.00000 0.02273 0.03224 =
0.02899 -0.00129 0.00074 0.00525
C5 1 0.737846 0.429502 0.455534 11.00000 0.01840 0.01763 =
0.02112 0.00114 0.00117 0.00130
C6 1 0.643420 0.329905 0.425770 11.00000 0.01855 0.01486 =
0.02410 0.00088 -0.00030 0.00286
C7 1 0.569946 0.257845 0.473455 11.00000 0.02101 0.02026 =
0.02278 0.00061 0.00096 0.00171
AFIX 43
H7 2 0.577978 0.269227 0.526420 11.00000 -1.20000
AFIX 0
C8 1 0.484721 0.169206 0.444853 11.00000 0.02054 0.02188 =
0.02942 0.00112 0.00349 0.00041
AFIX 43
H8 2 0.434854 0.120859 0.477957 11.00000 -1.20000
AFIX 0
C9 1 0.473639 0.152494 0.367659 11.00000 0.01983 0.02132 =
0.03219 -0.00352 -0.00308 0.00239
C10 1 0.546076 0.221832 0.318463 11.00000 0.02558 0.02294 =
0.02300 -0.00182 -0.00297 0.00530
AFIX 43
H10 2 0.537938 0.209519 0.265557 11.00000 -1.20000
AFIX 0
C11 1 0.630594 0.309458 0.347930 11.00000 0.02254 0.01793 =
0.02255 0.00204 0.00062 0.00326
AFIX 43
H11 2 0.680799 0.356557 0.314612 11.00000 -1.20000
AFIX 0
C12 1 0.752510 0.411335 0.541472 11.00000 0.01969 0.01804 =
0.02170 0.00198 -0.00055 -0.00217
C13 1 0.682733 0.491564 0.588849 11.00000 0.02462 0.02381 =
0.02418 0.00216 0.00030 0.00263
AFIX 43
H13 2 0.629103 0.556908 0.567554 11.00000 -1.20000
AFIX 0
C14 1 0.690393 0.477463 0.666616 11.00000 0.02777 0.02782 =
0.02461 -0.00072 0.00301 0.00114
AFIX 43
H14 2 0.642528 0.533415 0.698044 11.00000 -1.20000
AFIX 0
C15 1 0.767942 0.381667 0.698483 11.00000 0.02952 0.02717 =
0.02157 0.00337 -0.00161 -0.00584
AFIX 43
H15 2 0.773672 0.371902 0.751657 11.00000 -1.20000
AFIX 0
C16 1 0.836779 0.300591 0.651916 11.00000 0.02863 0.02469 =
0.02703 0.00554 -0.00437 0.00175
AFIX 43
H16 2 0.889550 0.234290 0.673460 11.00000 -1.20000
AFIX 0
C17 1 0.829768 0.314864 0.573646 11.00000 0.02502 0.02181 =
0.02488 0.00128 -0.00118 0.00189
H17 2 0.879352 0.256974 0.541238 11.00000 0.02765
C18 1 0.720228 0.597399 0.436694 11.00000 0.02071 0.01738 =
0.02101 0.00135 0.00168 0.00102
C19 1 0.641015 0.647772 0.385575 11.00000 0.02454 0.01974 =
0.02311 -0.00039 -0.00125 0.00125
AFIX 43
H19 2 0.591919 0.578336 0.362534 11.00000 -1.20000
AFIX 0
C20 1 0.633174 0.800024 0.367869 11.00000 0.02880 0.02109 =
0.02449 0.00269 -0.00238 0.00365
AFIX 43
H20 2 0.578844 0.833085 0.332791 11.00000 -1.20000
AFIX 0
C21 1 0.703724 0.902854 0.400923 11.00000 0.02961 0.01771 =
0.02693 0.00298 0.00378 0.00124
AFIX 43
H21 2 0.699169 1.005792 0.387826 11.00000 -1.20000
AFIX 0
C22 1 0.781315 0.854269 0.453453 11.00000 0.02724 0.02113 =
0.02843 -0.00061 0.00048 -0.00422
H22 2 0.830648 0.923565 0.478090 11.00000 0.03095
C23 1 0.789002 0.703275 0.471615 11.00000 0.02371 0.02183 =
0.02546 0.00210 -0.00191 -0.00126
AFIX 43
H23 2 0.841568 0.671365 0.508187 11.00000 -1.20000
AFIX 0
HKLF 4
REM g-39_g_a.res in P2(1)/c
REM wR2 = 0.1076, GooF = S = 1.073, Restrained GooF = 1.073 for all data
REM R1 = 0.0382 for 3917 Fo > 4sig(Fo) and 0.0395 for all 4102 data
REM 270 parameters refined using 0 restraints
END
WGHT 0.0562 0.9634
REM Highest difference peak 0.435, deepest hole -0.460, 1-sigma level 0.049
Q1 1 1.0983 0.0624 0.3947 11.00000 0.05 0.43
Q2 1 1.1220 0.1252 0.3571 11.00000 0.05 0.33
Q3 1 0.7311 0.5178 0.4413 11.00000 0.05 0.27
Q4 1 0.7475 0.4176 0.4977 11.00000 0.05 0.26
Q5 1 0.9910 0.0445 0.2950 11.00000 0.05 0.25
Q6 1 0.6146 0.2985 0.4468 11.00000 0.05 0.24
Q7 1 1.1226 0.1789 0.2905 11.00000 0.05 0.24
Q8 1 0.7997 0.7783 0.4500 11.00000 0.05 0.24
Q9 1 0.9777 0.1637 0.3604 11.00000 0.05 0.23
Q10 1 0.6378 0.7271 0.3786 11.00000 0.05 0.23
;
_shelx_res_checksum 54501
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.36774(3) 0.04033(5) 0.33222(2) 0.03673(13) Uani d 1 . .
F F1 0.93996(8) -0.01654(11) 0.32090(6) 0.0377(2) Uani d 1 . .
F F2 1.04152(11) 0.00747(12) 0.41780(6) 0.0499(3) Uani d 1 . .
F F3 1.09493(10) 0.09519(13) 0.31067(8) 0.0583(4) Uani d 1 . .
N N1 0.86043(10) 0.23237(13) 0.40816(7) 0.0227(2) Uani d 1 . .
N N2 0.83992(9) 0.38039(12) 0.41539(6) 0.0201(2) Uani d 1 . .
C C1 0.92135(13) 0.46447(17) 0.38471(9) 0.0290(3) Uani d 1 . .
H H1 0.924180 0.570700 0.383099 0.035 Uiso calc 1 . .
C C2 0.99888(13) 0.36792(18) 0.35644(9) 0.0320(3) Uani d 1 . .
H H2 1.065849 0.391975 0.331748 0.038 Uiso calc 1 . .
C C3 0.95659(12) 0.22665(17) 0.37235(8) 0.0244(3) Uani d 1 . .
C C4 1.00804(12) 0.07923(18) 0.35536(9) 0.0280(3) Uani d 1 . .
C C5 0.73785(11) 0.42950(14) 0.45553(7) 0.0190(3) Uani d 1 . .
C C6 0.64342(11) 0.32991(14) 0.42577(8) 0.0192(3) Uani d 1 . .
C C7 0.56995(11) 0.25784(15) 0.47346(8) 0.0213(3) Uani d 1 . .
H H7 0.577978 0.269227 0.526420 0.026 Uiso calc 1 . .
C C8 0.48472(12) 0.16921(16) 0.44485(8) 0.0239(3) Uani d 1 . .
H H8 0.434854 0.120859 0.477957 0.029 Uiso calc 1 . .
C C9 0.47364(12) 0.15249(16) 0.36766(8) 0.0245(3) Uani d 1 . .
C C10 0.54608(12) 0.22183(15) 0.31846(8) 0.0239(3) Uani d 1 . .
H H10 0.537938 0.209519 0.265557 0.029 Uiso calc 1 . .
C C11 0.63059(11) 0.30946(14) 0.34793(8) 0.0210(3) Uani d 1 . .
H H11 0.680799 0.356557 0.314612 0.025 Uiso calc 1 . .
C C12 0.75251(11) 0.41134(14) 0.54147(7) 0.0198(3) Uani d 1 . .
C C13 0.68273(12) 0.49156(16) 0.58885(8) 0.0242(3) Uani d 1 . .
H H13 0.629103 0.556908 0.567554 0.029 Uiso calc 1 . .
C C14 0.69039(13) 0.47746(17) 0.66662(8) 0.0267(3) Uani d 1 . .
H H14 0.642528 0.533415 0.698044 0.032 Uiso calc 1 . .
C C15 0.76794(13) 0.38167(16) 0.69848(8) 0.0261(3) Uani d 1 . .
H H15 0.773672 0.371902 0.751657 0.031 Uiso calc 1 . .
C C16 0.83678(13) 0.30059(16) 0.65192(8) 0.0268(3) Uani d 1 . .
H H16 0.889550 0.234290 0.673460 0.032 Uiso calc 1 . .
C C17 0.82977(12) 0.31486(16) 0.57365(8) 0.0239(3) Uani d 1 . .
H H17 0.8794(16) 0.257(2) 0.5412(11) 0.028(4) Uiso d 1 . .
C C18 0.72023(11) 0.59740(14) 0.43669(7) 0.0197(3) Uani d 1 . .
C C19 0.64102(12) 0.64777(15) 0.38557(8) 0.0225(3) Uani d 1 . .
H H19 0.591919 0.578336 0.362534 0.027 Uiso calc 1 . .
C C20 0.63317(12) 0.80002(16) 0.36787(8) 0.0248(3) Uani d 1 . .
H H20 0.578844 0.833085 0.332791 0.030 Uiso calc 1 . .
C C21 0.70372(13) 0.90285(15) 0.40092(8) 0.0247(3) Uani d 1 . .
H H21 0.699169 1.005792 0.387826 0.030 Uiso calc 1 . .
C C22 0.78131(12) 0.85427(16) 0.45345(8) 0.0256(3) Uani d 1 . .
H H22 0.8306(17) 0.924(2) 0.4781(11) 0.031(5) Uiso d 1 . .
C C23 0.78900(12) 0.70327(16) 0.47162(8) 0.0237(3) Uani d 1 . .
H H23 0.841568 0.671365 0.508187 0.028 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
Cl1 0.0276(2) 0.0408(2) 0.0417(2) -0.00851(14) -0.00535(16) -0.01070(16)
F1 0.0353(5) 0.0348(5) 0.0429(5) 0.0067(4) -0.0064(4) -0.0102(4)
F2 0.0671(8) 0.0418(6) 0.0404(6) 0.0279(5) -0.0212(5) -0.0061(5)
F3 0.0413(6) 0.0447(6) 0.0894(9) 0.0068(5) 0.0370(6) -0.0065(6)
N1 0.0209(6) 0.0201(5) 0.0270(6) 0.0029(4) 0.0014(4) -0.0007(4)
N2 0.0195(5) 0.0188(5) 0.0219(5) 0.0014(4) 0.0009(4) 0.0017(4)
C1 0.0264(7) 0.0245(7) 0.0363(8) -0.0001(5) 0.0081(6) 0.0066(6)
C2 0.0256(7) 0.0317(8) 0.0390(8) 0.0017(6) 0.0107(6) 0.0070(6)
C3 0.0210(6) 0.0297(7) 0.0224(6) 0.0037(5) -0.0006(5) 0.0011(5)
C4 0.0227(7) 0.0322(8) 0.0290(7) 0.0053(6) 0.0007(6) -0.0013(6)
C5 0.0184(6) 0.0176(6) 0.0211(6) 0.0013(5) 0.0012(5) 0.0011(5)
C6 0.0185(6) 0.0149(5) 0.0241(6) 0.0029(4) -0.0003(5) 0.0009(5)
C7 0.0210(6) 0.0203(6) 0.0228(6) 0.0017(5) 0.0010(5) 0.0006(5)
C8 0.0205(6) 0.0219(6) 0.0294(7) 0.0004(5) 0.0035(5) 0.0011(5)
C9 0.0198(6) 0.0213(6) 0.0322(7) 0.0024(5) -0.0031(5) -0.0035(5)
C10 0.0256(7) 0.0229(6) 0.0230(6) 0.0053(5) -0.0030(5) -0.0018(5)
C11 0.0225(6) 0.0179(6) 0.0225(6) 0.0033(5) 0.0006(5) 0.0020(5)
C12 0.0197(6) 0.0180(6) 0.0217(6) -0.0022(5) -0.0006(5) 0.0020(5)
C13 0.0246(7) 0.0238(6) 0.0242(7) 0.0026(5) 0.0003(5) 0.0022(5)
C14 0.0278(7) 0.0278(7) 0.0246(7) 0.0011(6) 0.0030(6) -0.0007(5)
C15 0.0295(7) 0.0272(7) 0.0216(6) -0.0058(6) -0.0016(5) 0.0034(5)
C16 0.0286(7) 0.0247(7) 0.0270(7) 0.0017(5) -0.0044(6) 0.0055(5)
C17 0.0250(7) 0.0218(6) 0.0249(7) 0.0019(5) -0.0012(5) 0.0013(5)
C18 0.0207(6) 0.0174(6) 0.0210(6) 0.0010(5) 0.0017(5) 0.0014(5)
C19 0.0245(6) 0.0197(6) 0.0231(6) 0.0012(5) -0.0013(5) -0.0004(5)
C20 0.0288(7) 0.0211(6) 0.0245(6) 0.0037(5) -0.0024(5) 0.0027(5)
C21 0.0296(7) 0.0177(6) 0.0269(7) 0.0012(5) 0.0038(6) 0.0030(5)
C22 0.0272(7) 0.0211(6) 0.0284(7) -0.0042(5) 0.0005(6) -0.0006(5)
C23 0.0237(7) 0.0218(6) 0.0255(6) -0.0013(5) -0.0019(5) 0.0021(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C3 N1 N2 . . 104.17(11) ?
N1 N2 C1 . . 111.62(12) ?
N1 N2 C5 . . 118.99(11) ?
C1 N2 C5 . . 129.37(12) ?
N2 C1 H1 . . 126.3 ?
N2 C1 C2 . . 107.50(13) ?
C2 C1 H1 . . 126.3 ?
C1 C2 H2 . . 128.0 ?
C1 C2 C3 . . 103.96(13) ?
C3 C2 H2 . . 128.0 ?
N1 C3 C2 . . 112.75(13) ?
N1 C3 C4 . . 119.98(13) ?
C2 C3 C4 . . 127.26(14) ?
F1 C4 F2 . . 104.77(13) ?
F1 C4 C3 . . 113.68(12) ?
F2 C4 C3 . . 112.33(12) ?
F3 C4 F1 . . 106.56(13) ?
F3 C4 F2 . . 107.94(13) ?
F3 C4 C3 . . 111.13(13) ?
N2 C5 C6 . . 106.37(10) yes
N2 C5 C12 . . 110.49(10) yes
N2 C5 C18 . . 107.06(10) yes
C6 C5 C12 . . 110.99(11) yes
C6 C5 C18 . . 112.58(10) yes
C12 C5 C18 . . 109.24(10) yes
C7 C6 C5 . . 122.41(12) ?
C7 C6 C11 . . 118.22(12) ?
C11 C6 C5 . . 119.36(12) ?
C6 C7 H7 . . 119.4 ?
C6 C7 C8 . . 121.14(13) ?
C8 C7 H7 . . 119.4 ?
C7 C8 H8 . . 120.4 ?
C9 C8 C7 . . 119.21(13) ?
C9 C8 H8 . . 120.4 ?
C8 C9 Cl1 . . 119.04(12) ?
C8 C9 C10 . . 121.16(13) ?
C10 C9 Cl1 . . 119.80(11) ?
C9 C10 H10 . . 120.6 ?
C11 C10 C9 . . 118.86(13) ?
C11 C10 H10 . . 120.6 ?
C6 C11 H11 . . 119.3 ?
C10 C11 C6 . . 121.41(13) ?
C10 C11 H11 . . 119.3 ?
C13 C12 C5 . . 118.43(12) ?
C17 C12 C5 . . 122.88(12) ?
C17 C12 C13 . . 118.66(12) ?
C12 C13 H13 . . 119.5 ?
C14 C13 C12 . . 121.08(13) ?
C14 C13 H13 . . 119.5 ?
C13 C14 H14 . . 120.0 ?
C15 C14 C13 . . 120.06(14) ?
C15 C14 H14 . . 120.0 ?
C14 C15 H15 . . 120.4 ?
C16 C15 C14 . . 119.25(13) ?
C16 C15 H15 . . 120.4 ?
C15 C16 H16 . . 119.5 ?
C15 C16 C17 . . 120.92(13) ?
C17 C16 H16 . . 119.5 ?
C12 C17 C16 . . 120.02(14) ?
C12 C17 H17 . . 119.9(11) ?
C16 C17 H17 . . 120.1(11) ?
C19 C18 C5 . . 123.14(12) ?
C19 C18 C23 . . 118.39(12) ?
C23 C18 C5 . . 118.46(11) ?
C18 C19 H19 . . 119.8 ?
C18 C19 C20 . . 120.43(13) ?
C20 C19 H19 . . 119.8 ?
C19 C20 H20 . . 119.7 ?
C21 C20 C19 . . 120.65(13) ?
C21 C20 H20 . . 119.7 ?
C20 C21 H21 . . 120.3 ?
C20 C21 C22 . . 119.39(13) ?
C22 C21 H21 . . 120.3 ?
C21 C22 H22 . . 121.3(12) ?
C21 C22 C23 . . 120.19(13) ?
C23 C22 H22 . . 118.6(12) ?
C18 C23 H23 . . 119.6 ?
C22 C23 C18 . . 120.90(13) ?
C22 C23 H23 . . 119.6 ?
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
Cl1 C9 . 1.7422(14) ?
F1 C4 . 1.3340(18) ?
F2 C4 . 1.3408(18) ?
F3 C4 . 1.3308(19) ?
N1 N2 . 1.3517(16) yes
N1 C3 . 1.3328(19) yes
N2 C1 . 1.3575(19) yes
N2 C5 . 1.4981(17) yes
C1 H1 . 0.9500 ?
C1 C2 . 1.373(2) yes
C2 H2 . 0.9500 ?
C2 C3 . 1.392(2) ?
C3 C4 . 1.489(2) ?
C5 C6 . 1.5400(18) yes
C5 C12 . 1.5431(18) yes
C5 C18 . 1.5511(17) yes
C6 C7 . 1.3911(19) ?
C6 C11 . 1.4013(18) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.394(2) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.384(2) ?
C9 C10 . 1.389(2) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.388(2) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.395(2) ?
C12 C17 . 1.3920(19) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.389(2) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.388(2) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.384(2) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.397(2) ?
C17 H17 . 0.98(2) ?
C18 C19 . 1.3910(19) ?
C18 C23 . 1.4021(19) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.3990(19) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.383(2) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.389(2) ?
C22 H22 . 0.96(2) ?
C22 C23 . 1.390(2) ?
C23 H23 . 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
C17 H17 N1 . 0.98(2) 2.382(19) 3.0541(19) 125.1(14) yes
C22 H22 F2 3_766 0.96(2) 2.48(2) 3.3596(18) 151.6(16) yes
C2 H2 Cg1 3_766 0.95 2.96 3.6237(17) 128 y
C7 H7 Cg1 . 0.95 2.98 3.6784(15) 132 y
C8 H8 Cg2 3_666 0.95 2.80 3.4721(15) 129 y
C13 H13 Cg3 3_666 0.95 2.98 3.7873(15) 144 y
C21 H21 Cg3 1_565 0.95 2.71 3.4928(15) 140 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
Cl1 C9 C10 C11 . . . . -179.33(10) ?
N1 N2 C1 C2 . . . . -0.28(18) ?
N1 N2 C5 C6 . . . . -44.59(14) ?
N1 N2 C5 C12 . . . . 75.97(14) ?
N1 N2 C5 C18 . . . . -165.17(11) ?
N1 C3 C4 F1 . . . . 51.16(19) ?
N1 C3 C4 F2 . . . . -67.59(18) ?
N1 C3 C4 F3 . . . . 171.36(14) ?
N2 N1 C3 C2 . . . . 0.17(16) ?
N2 N1 C3 C4 . . . . 178.79(12) ?
N2 C1 C2 C3 . . . . 0.35(18) ?
N2 C5 C6 C7 . . . . 131.58(12) ?
N2 C5 C6 C11 . . . . -48.00(15) ?
N2 C5 C12 C13 . . . . 160.59(12) ?
N2 C5 C12 C17 . . . . -21.57(17) ?
N2 C5 C18 C19 . . . . 103.91(14) ?
N2 C5 C18 C23 . . . . -74.66(14) ?
C1 N2 C5 C6 . . . . 137.16(14) ?
C1 N2 C5 C12 . . . . -102.28(16) ?
C1 N2 C5 C18 . . . . 16.58(18) ?
C1 C2 C3 N1 . . . . -0.33(18) ?
C1 C2 C3 C4 . . . . -178.83(14) ?
C2 C3 C4 F1 . . . . -130.44(16) ?
C2 C3 C4 F2 . . . . 110.81(18) ?
C2 C3 C4 F3 . . . . -10.2(2) ?
C3 N1 N2 C1 . . . . 0.07(15) ?
C3 N1 N2 C5 . . . . -178.47(11) ?
C5 N2 C1 C2 . . . . 178.07(13) ?
C5 C6 C7 C8 . . . . 179.53(12) ?
C5 C6 C11 C10 . . . . -179.39(12) ?
C5 C12 C13 C14 . . . . 178.64(13) ?
C5 C12 C17 C16 . . . . -178.24(13) ?
C5 C18 C19 C20 . . . . -176.47(13) ?
C5 C18 C23 C22 . . . . 176.11(13) ?
C6 C5 C12 C13 . . . . -81.65(15) ?
C6 C5 C12 C17 . . . . 96.19(15) ?
C6 C5 C18 C19 . . . . -12.64(18) ?
C6 C5 C18 C23 . . . . 168.79(12) ?
C6 C7 C8 C9 . . . . 0.3(2) ?
C7 C6 C11 C10 . . . . 1.02(19) ?
C7 C8 C9 Cl1 . . . . 179.45(10) ?
C7 C8 C9 C10 . . . . 0.3(2) ?
C8 C9 C10 C11 . . . . -0.2(2) ?
C9 C10 C11 C6 . . . . -0.5(2) ?
C11 C6 C7 C8 . . . . -0.89(19) ?
C12 C5 C6 C7 . . . . 11.35(17) ?
C12 C5 C6 C11 . . . . -168.23(11) ?
C12 C5 C18 C19 . . . . -136.42(13) ?
C12 C5 C18 C23 . . . . 45.01(16) ?
C12 C13 C14 C15 . . . . -0.4(2) ?
C13 C12 C17 C16 . . . . -0.4(2) ?
C13 C14 C15 C16 . . . . -0.2(2) ?
C14 C15 C16 C17 . . . . 0.5(2) ?
C15 C16 C17 C12 . . . . -0.2(2) ?
C17 C12 C13 C14 . . . . 0.7(2) ?
C18 C5 C6 C7 . . . . -111.46(14) ?
C18 C5 C6 C11 . . . . 68.96(15) ?
C18 C5 C12 C13 . . . . 43.06(16) ?
C18 C5 C12 C17 . . . . -139.10(13) ?
C18 C19 C20 C21 . . . . -0.1(2) ?
C19 C18 C23 C22 . . . . -2.5(2) ?
C19 C20 C21 C22 . . . . -1.5(2) ?
C20 C21 C22 C23 . . . . 1.0(2) ?
C21 C22 C23 C18 . . . . 1.0(2) ?
C23 C18 C19 C20 . . . . 2.1(2) ?