#------------------------------------------------------------------------------
#$Date: 2023-06-29 17:48:39 +0200 (Thu, 29 Jun 2023) $
#$Revision: 284694 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022790.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_2022790
loop_
_publ_author_name
'Maharramov, Abel'
'Shikhaliyev, Namiq Q.'
'Qajar, Ayten'
'Atakishiyeva, Gulnar T.'
'Niyazova, Ayten'
'Khrustalev, Victor N.'
'Akkurt, Mehmet'
'Y\?ild\?ir\?im, Sema \"Ozt\"urk'
'Bhattarai, Ajaya'
_publ_section_title
;
Crystal structures and Hirshfeld surface analyses of
(E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-phenyldiazene,
(E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methylphenyl)diazene,
(E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methoxyphenyl)diazene
and
(E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(3-methylphenyl)diazene
;
_journal_coeditor_code WM5684
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S205698902300511X
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C18 H18 Cl2 N2'
_chemical_formula_moiety 'C18 H18 Cl2 N2'
_chemical_formula_sum 'C18 H18 Cl2 N2'
_chemical_formula_weight 333.24
_chemical_name_systematic
(E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-phenyldiazene
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 132.669(4)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 31.7847(8)
_cell_length_b 6.02890(10)
_cell_length_c 23.7220(6)
_cell_measurement_reflns_used 12999
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 77.25
_cell_measurement_theta_min 3.73
_cell_volume 3342.4(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016/6 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\f and \w'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0742
_diffrn_reflns_av_unetI/netI 0.0402
_diffrn_reflns_limit_h_max 33
_diffrn_reflns_limit_h_min -40
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_number 25151
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.710
_diffrn_reflns_theta_min 3.743
_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 3.460
_exptl_absorpt_correction_T_max 0.580
_exptl_absorpt_correction_T_min 0.339
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.324
_exptl_crystal_description prism
_exptl_crystal_F_000 1392
_exptl_crystal_size_max 0.230
_exptl_crystal_size_mid 0.180
_exptl_crystal_size_min 0.150
_refine_diff_density_max 0.344
_refine_diff_density_min -0.355
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.082
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 202
_refine_ls_number_reflns 3543
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.082
_refine_ls_R_factor_all 0.0406
_refine_ls_R_factor_gt 0.0381
_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^)+(0.0617P)^2^+1.5568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1021
_refine_ls_wR_factor_ref 0.1050
_reflns_number_gt 3242
_reflns_number_total 3543
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5684sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 3342.4(2)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2022790
_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 0.503
_shelx_estimated_absorpt_t_max 0.625
_shelx_hkl_file
;
0 0 -1 0.37 0.19
0 0 -1 1.11 0.24
0 0 -2 89.08 6.23
0 0 -2 97.31 6.27
0 0 -2 109.29 6.17
0 0 -3 0.10 0.62
0 0 -3 0.31 0.36
0 0 -3 0.85 0.52
0 0 -4 22.70 2.68
0 0 -4 23.92 2.14
0 0 -4 22.88 2.46
0 0 -4 23.14 2.31
0 0 -5 0.66 0.65
0 0 -5 -0.19 0.94
0 0 -5 0.13 0.33
0 0 -5 0.19 0.58
0 0 -6 110.65 8.28
0 0 -6 115.73 9.08
0 0 -6 113.97 8.92
0 0 -6 138.67 9.53
0 0 -6 139.45 8.66
0 0 -7 -0.29 0.90
0 0 -7 0.19 0.35
0 0 -7 -0.93 1.34
0 0 -8 28.26 3.71
0 0 -8 22.62 3.88
0 0 -8 25.82 3.74
0 0 -8 23.90 3.59
0 0 -9 -0.41 1.29
0 0 -9 -1.61 1.79
0 0 -9 0.44 1.91
0 0 -9 4.01 2.19
0 0 -10 842.32 52.48
0 0 -10 780.85 51.26
0 0 -10 797.13 52.10
0 0 -10 973.37 53.50
0 0 -10 847.57 52.75
0 0 -11 -0.56 2.13
0 0 -11 -0.60 2.35
0 0 -11 0.51 1.78
0 0 -11 -0.45 1.05
0 0 -12 106.10 9.24
0 0 -12 95.90 11.02
0 0 -12 114.90 11.16
0 0 -12 96.87 10.82
0 0 -12 108.78 9.68
0 0 -12 106.98 11.89
0 0 -12 74.38 10.38
0 0 -12 106.54 11.20
0 0 -12 97.38 9.19
0 0 -12 92.41 9.48
0 0 -12 89.08 9.88
0 0 -12 86.71 10.29
0 0 -12 97.23 10.40
0 0 -12 110.14 9.87
0 0 -12 98.86 9.89
0 0 -12 95.59 9.29
0 0 -13 -0.45 0.94
0 0 -13 0.98 1.54
0 0 -13 0.73 2.66
0 0 -13 1.02 1.19
0 0 -13 -2.53 3.42
0 0 -13 -1.79 3.37
0 0 -13 -0.88 4.12
0 0 -13 2.36 2.02
0 0 -13 -0.57 1.03
0 0 -13 -0.63 1.14
0 0 -13 -0.82 2.43
0 0 -13 1.98 1.54
0 0 -13 0.75 2.09
0 0 -13 -0.80 2.37
0 0 -13 0.52 1.22
0 0 -13 -0.68 1.43
0 0 -14 1389.65 82.43
0 0 -14 1277.09 86.14
0 0 -14 1324.71 85.50
0 0 -14 1392.46 83.23
0 0 -14 1312.50 82.88
0 0 -14 1302.79 86.79
0 0 -14 1514.10 86.83
0 0 -14 1516.38 84.35
0 0 -14 1273.22 83.06
0 0 -14 1532.36 85.11
0 0 -14 1255.49 84.14
0 0 -14 1373.52 86.44
0 0 -14 1364.51 87.13
0 0 -14 1470.90 86.28
0 0 -14 1021.48 85.19
0 0 -14 1647.96 86.37
0 0 -15 1.42 1.32
0 0 -15 -1.65 2.76
0 0 -15 -2.59 3.38
0 0 -15 3.93 2.06
0 0 -15 0.71 1.29
0 0 -15 2.91 2.20
0 0 -15 -3.88 4.30
0 0 -15 -0.73 1.32
0 0 -15 1.13 1.77
0 0 -15 -0.89 2.63
0 0 -15 -4.03 3.94
0 0 -15 2.07 2.86
0 0 -15 -0.76 1.59
0 0 -16 1462.61 89.31
0 0 -16 1536.15 95.15
0 0 -16 1781.79 95.48
0 0 -16 1589.66 93.78
0 0 -16 1592.53 90.89
0 0 -16 1744.49 92.87
0 0 -16 1377.78 93.62
0 0 -16 1333.11 91.18
0 0 -16 1483.09 94.18
0 0 -16 1612.42 91.77
0 0 -16 1415.10 93.21
0 0 -16 1434.56 94.55
0 0 -16 1127.87 90.47
0 0 -16 1583.24 90.72
0 0 -16 1487.23 90.34
0 0 -17 -0.84 3.63
0 0 -17 2.73 1.81
0 0 -17 1.38 1.45
0 0 -17 1.36 1.60
0 0 -17 -4.74 5.53
0 0 -17 3.20 2.01
0 0 -17 5.77 2.82
0 0 -17 -0.54 1.61
0 0 -17 1.60 1.94
0 0 -17 -0.87 2.57
0 0 -18 7.23 3.28
0 0 -18 2.62 3.77
0 0 -18 7.70 2.37
0 0 -18 0.76 1.61
0 0 -18 2.60 1.82
0 0 -18 10.24 2.85
0 0 -18 6.61 2.37
0 0 -18 1.71 2.97
0 0 -19 1.57 1.36
0 0 -19 -0.49 1.03
0 0 -19 -0.55 1.40
0 0 -19 -2.08 2.31
0 0 -19 -0.72 3.27
0 0 -20 241.44 18.57
0 0 -20 271.77 18.31
0 0 -20 264.84 18.78
0 0 -20 249.49 18.70
0 0 -20 246.59 16.03
0 0 -20 266.46 16.95
0 0 -21 -0.41 1.62
0 0 -21 0.38 0.49
0 0 -21 0.53 0.83
0 0 -21 0.39 1.52
0 0 -22 29.14 3.12
0 0 -22 22.72 2.93
0 -2 0 5.24 0.81
0 -2 -1 34.59 2.57
0 -2 -2 822.54 47.48
0 2 -2 809.81 47.51
0 2 -2 775.66 47.45
0 -2 -2 903.02 47.52
0 -2 -3 657.43 36.98
0 2 -3 650.50 36.99
0 2 -3 670.45 36.97
0 -2 -3 570.12 37.54
0 -2 -3 636.58 36.84
0 -2 -3 541.39 36.86
0 2 -3 675.05 37.00
0 2 -4 388.69 20.00
0 -2 -4 363.91 19.82
0 -2 -4 311.72 20.38
0 2 -4 365.89 20.05
0 -2 -4 362.13 20.00
0 2 -4 405.57 21.14
0 -2 -4 248.93 19.55
0 2 -4 221.92 19.48
0 -2 -5 -0.27 1.35
0 -2 -5 0.37 0.51
0 2 -5 -0.20 0.65
0 2 -5 -0.21 1.07
0 -2 -5 0.41 0.92
0 -2 -6 241.34 15.14
0 2 -6 225.33 15.02
0 -2 -6 226.35 14.80
0 -2 -6 226.20 14.71
0 2 -6 204.18 14.64
0 -2 -6 186.13 15.40
0 -2 -7 34.86 4.02
0 2 -7 33.00 4.02
0 -2 -7 32.84 4.90
0 -2 -7 40.15 4.05
0 2 -7 29.01 4.67
0 -2 -7 26.15 3.79
0 -2 -7 40.51 4.44
0 2 -7 31.79 4.17
0 2 -7 29.91 3.95
0 2 -8 119.91 9.39
0 -2 -8 115.02 9.17
0 -2 -8 110.96 10.57
0 2 -8 113.75 9.49
0 -2 -8 110.69 8.72
0 -2 -8 117.31 9.58
0 -2 -8 115.32 9.39
0 -2 -8 93.26 9.10
0 2 -8 111.67 9.32
0 2 -8 135.80 10.90
0 2 -9 0.97 1.61
0 -2 -9 -0.46 1.91
0 2 -9 -0.46 1.85
0 -2 -9 0.44 1.51
0 2 -9 1.31 1.29
0 -2 -9 -0.58 2.26
0 2 -9 1.28 1.34
0 -2 -9 1.64 1.29
0 -2 -9 0.66 0.69
0 -2 -9 2.32 1.37
0 2 -9 0.47 1.48
0 -2 -10 137.91 15.53
0 2 -10 176.34 14.53
0 -2 -10 186.20 14.89
0 2 -10 186.67 14.89
0 -2 -10 191.76 14.84
0 -2 -10 196.25 14.64
0 2 -10 235.00 15.82
0 2 -10 153.75 14.64
0 -2 -10 155.63 13.75
0 2 -10 174.05 14.71
0 -2 -10 165.20 14.48
0 -2 -10 215.94 13.97
0 2 -10 186.62 14.69
0 -2 -10 190.08 14.62
0 2 -10 179.15 13.84
0 -2 -10 170.83 14.49
0 -2 -11 248.25 17.74
0 2 -11 210.79 17.22
0 -2 -11 275.62 17.91
0 2 -11 207.57 16.09
0 -2 -11 205.71 19.46
0 2 -11 223.78 17.55
0 -2 -11 247.75 17.95
0 -2 -11 160.62 16.68
0 2 -11 143.21 16.44
0 -2 -11 195.12 17.64
0 2 -11 203.80 17.94
0 2 -11 219.00 18.53
0 -2 -11 226.07 18.51
0 2 -11 209.90 17.74
0 -2 -11 234.87 17.06
0 2 -11 212.20 16.67
0 -2 -11 247.08 17.85
0 2 -11 225.49 16.59
0 2 -11 201.87 17.46
0 -2 -11 242.45 16.34
0 -2 -11 217.12 17.74
0 2 -11 321.33 19.10
0 2 -12 404.95 33.41
0 -2 -12 467.93 33.84
0 2 -12 505.73 33.90
0 -2 -12 522.46 34.05
0 -2 -12 506.25 33.58
0 2 -12 471.45 33.37
0 -2 -12 469.25 32.69
0 2 -12 495.72 32.04
0 -2 -12 505.22 36.26
0 2 -12 438.81 33.90
0 -2 -12 399.80 33.33
0 2 -12 670.24 34.69
0 2 -12 423.84 31.83
0 -2 -12 496.07 32.46
0 -2 -12 503.99 31.65
0 2 -12 468.20 33.77
0 -2 -12 454.47 33.53
0 -2 -12 537.15 33.70
0 2 -12 508.00 32.40
0 2 -12 453.18 33.12
0 -2 -12 479.03 33.21
0 2 -13 22.38 4.07
0 2 -13 20.20 5.72
0 2 -13 18.76 4.82
0 -2 -13 9.53 4.63
0 -2 -13 36.75 6.05
0 2 -13 27.14 4.42
0 -2 -13 31.85 5.30
0 2 -13 16.55 5.47
0 -2 -13 19.20 5.46
0 -2 -13 25.93 5.74
0 -2 -13 30.30 7.93
0 2 -13 25.18 6.06
0 -2 -13 35.07 4.62
0 2 -13 34.47 5.14
0 -2 -13 30.94 4.94
0 -2 -13 21.36 5.54
0 2 -13 17.24 5.32
0 2 -13 34.24 5.08
0 -2 -13 21.66 4.57
0 2 -13 28.81 5.44
0 -2 -13 26.86 5.27
0 2 -14 159.41 13.21
0 -2 -14 153.35 15.40
0 2 -14 161.93 15.93
0 2 -14 140.32 15.81
0 -2 -14 167.76 16.09
0 2 -14 167.16 16.33
0 -2 -14 189.79 14.85
0 2 -14 207.47 16.02
0 2 -14 150.92 13.86
0 -2 -14 153.77 13.78
0 2 -14 156.47 15.74
0 -2 -14 157.72 15.61
0 -2 -14 173.21 15.19
0 2 -14 140.26 14.94
0 2 -14 159.01 15.04
0 -2 -14 186.42 16.18
0 -2 -14 151.47 16.87
0 -2 -14 179.54 15.22
0 2 -14 156.69 13.95
0 2 -14 170.14 13.95
0 2 -15 3.60 1.87
0 -2 -15 3.03 1.69
0 2 -15 5.64 2.45
0 -2 -15 -0.57 1.19
0 2 -15 1.72 2.02
0 -2 -15 0.83 1.94
0 -2 -15 1.59 2.21
0 -2 -15 2.16 2.00
0 2 -15 5.22 2.47
0 2 -15 1.65 1.93
0 2 -15 4.52 3.00
0 -2 -15 3.04 4.11
0 -2 -15 3.43 2.69
0 2 -15 6.27 3.25
0 -2 -15 1.62 2.41
0 2 -15 1.69 2.35
0 -2 -15 6.12 2.47
0 2 -15 3.44 2.00
0 2 -15 3.52 1.74
0 2 -15 5.97 2.21
0 2 -16 5.91 2.45
0 -2 -16 3.54 1.99
0 -2 -16 8.12 2.56
0 2 -16 8.14 3.12
0 2 -16 7.36 2.99
0 -2 -16 6.24 2.92
0 2 -16 5.76 2.74
0 2 -16 9.56 4.08
0 -2 -16 3.28 2.74
0 -2 -16 5.95 4.99
0 2 -16 7.80 3.53
0 -2 -16 5.45 3.28
0 2 -16 4.07 3.43
0 2 -16 9.26 2.70
0 -2 -16 14.28 3.61
0 2 -16 5.72 2.14
0 2 -17 7.89 2.49
0 2 -17 5.85 2.74
0 -2 -17 6.90 2.73
0 -2 -17 10.99 2.84
0 2 -17 9.93 3.58
0 2 -17 5.91 2.59
0 2 -17 7.01 2.27
0 -2 -17 1.47 2.20
0 2 -17 10.21 3.60
0 -2 -17 6.45 4.63
0 2 -17 10.39 3.76
0 2 -17 6.39 2.80
0 2 -17 3.41 1.80
0 -2 -17 0.70 3.60
0 2 -17 6.60 3.53
0 -2 -18 113.81 13.64
0 2 -18 126.13 11.52
0 -2 -18 128.96 11.54
0 -2 -18 106.08 11.47
0 2 -18 125.84 12.68
0 2 -18 128.55 12.43
0 2 -18 130.01 10.71
0 2 -18 143.30 11.96
0 2 -18 109.80 11.61
0 -2 -18 137.18 11.37
0 2 -18 110.91 11.70
0 -2 -18 115.81 11.65
0 2 -18 138.10 10.77
0 2 -18 124.94 10.25
0 2 -18 156.88 13.01
0 2 -19 -0.57 1.67
0 -2 -19 0.39 0.82
0 2 -19 2.52 1.58
0 2 -19 0.25 0.78
0 2 -19 -2.09 2.23
0 2 -19 0.31 0.84
0 2 -19 1.30 1.28
0 2 -19 0.98 1.45
0 2 -20 15.14 2.92
0 -2 -20 21.88 3.21
0 -2 -20 20.10 4.34
0 2 -20 17.68 2.30
0 -2 -20 17.50 2.87
0 2 -20 27.56 3.64
0 2 -21 4.86 1.24
0 2 -21 2.68 1.00
0 4 0 95.31 8.71
0 4 0 102.80 10.36
0 4 0 103.10 9.78
0 4 1 508.46 32.28
0 4 -1 461.36 32.57
0 4 -1 544.40 34.05
0 4 1 511.13 33.71
0 4 1 541.63 34.34
0 4 -2 145.80 11.50
0 4 2 119.54 11.51
0 4 -2 113.15 11.12
0 4 2 126.50 11.47
0 4 -3 22.02 4.52
0 -4 -3 30.80 4.54
0 4 -3 30.79 4.83
0 4 3 31.04 4.86
0 4 -4 45.12 6.25
0 -4 -4 30.78 4.99
0 4 4 24.62 4.67
0 4 -4 34.02 5.23
0 4 -5 12.81 3.79
0 4 -5 15.99 3.03
0 -4 -5 13.21 3.68
0 4 -5 17.09 3.79
0 4 5 22.90 4.31
0 -4 -6 140.53 13.82
0 4 -6 167.10 14.44
0 4 6 174.32 14.60
0 4 -6 123.97 14.26
0 -4 -6 169.84 12.94
0 -4 -7 16.85 3.26
0 4 -7 14.62 2.84
0 -4 -7 9.25 3.53
0 4 -7 18.31 4.21
0 4 -7 15.26 4.53
0 -4 7 15.98 3.41
0 -4 -8 18.16 3.36
0 4 -8 16.60 3.10
0 -4 -8 12.03 4.01
0 -4 8 14.96 3.45
0 4 -8 12.79 4.10
0 4 -8 12.55 3.82
0 4 -9 42.21 5.41
0 -4 -9 51.75 6.07
0 -4 9 54.76 6.36
0 4 -9 50.56 7.26
0 -4 -10 177.78 13.82
0 4 -10 164.56 13.22
0 4 -10 162.82 13.71
0 -4 -10 137.58 15.43
0 4 -10 157.67 15.31
0 -4 10 178.76 13.87
0 4 -11 16.30 4.60
0 4 -11 13.74 2.96
0 4 -11 17.26 3.63
0 -4 -11 14.87 3.18
0 -4 -11 10.76 4.20
0 -4 11 23.27 3.81
0 4 -11 7.91 3.80
0 4 -12 62.43 6.83
0 4 -12 54.63 7.76
0 -4 -12 75.09 7.55
0 4 -12 69.33 7.69
0 4 -12 64.59 8.80
0 4 -12 47.92 8.28
0 -4 -13 4.22 3.06
0 4 -13 12.41 3.12
0 4 -13 8.94 2.78
0 4 -13 4.82 2.31
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-35 -1 12 54.05 6.80
-35 1 12 64.99 7.20
-35 1 11 144.87 11.64
-35 -1 11 133.90 11.51
-35 1 11 115.09 11.03
-35 -1 11 147.43 11.59
-35 1 11 124.62 11.08
-35 1 10 27.86 4.23
-35 -1 10 26.71 4.01
-35 -1 10 31.88 4.29
-35 1 10 25.01 4.04
-35 1 10 27.47 4.07
-35 1 9 43.19 4.93
-35 -1 9 44.29 4.77
-35 1 9 37.17 4.57
-35 1 9 34.67 4.40
-35 -1 9 41.23 4.70
-35 1 8 0.51 0.79
-35 3 24 54.81 4.69
-35 3 23 36.47 4.01
-35 -3 23 36.80 3.81
-35 3 23 39.65 4.03
-35 3 22 3.67 1.30
-35 -3 22 4.34 1.11
-35 -3 22 3.64 1.29
-35 3 22 3.39 1.17
-35 3 22 1.79 1.10
-35 -3 21 4.77 1.30
-35 3 21 6.41 1.68
-35 3 21 2.36 1.44
-35 -3 20 15.60 2.57
-35 -3 20 20.22 2.94
-35 3 20 19.92 3.08
-35 3 20 19.44 3.18
-35 -3 19 24.37 3.25
-35 -3 19 24.55 3.32
-35 3 19 17.38 3.34
-35 3 19 24.78 3.62
-35 3 18 0.40 0.93
-35 -3 18 -0.31 0.80
-35 3 18 0.36 0.99
-35 -3 17 2.54 1.20
-35 3 17 -0.36 0.92
-35 3 16 132.18 10.44
-35 -3 16 137.53 10.21
-35 -3 16 117.95 9.91
-35 3 15 23.85 3.40
-35 -3 15 18.65 2.93
-35 3 14 29.62 3.83
-35 3 13 96.82 8.29
-35 3 13 106.22 8.17
-35 3 13 112.20 8.55
-35 3 12 0.71 0.74
-35 3 12 0.85 0.74
-35 3 12 1.88 0.92
-36 0 28 3.19 0.99
-36 0 28 4.38 1.11
-36 0 27 -0.60 0.94
-36 0 27 0.27 0.79
-36 0 26 654.93 40.88
-36 0 25 -0.43 1.92
-36 0 25 -0.40 1.18
-36 0 24 478.38 31.22
-36 0 24 454.85 30.74
-36 0 24 473.41 30.74
-36 0 23 1.62 1.27
-36 0 23 0.52 1.33
-36 0 23 -0.48 0.86
-36 0 23 -0.45 1.15
-36 0 22 -0.55 1.40
-36 0 22 0.34 0.93
-36 0 22 0.46 1.09
-36 0 21 1.55 1.46
-36 0 21 -0.57 2.31
-36 0 21 -0.53 2.07
-36 0 21 0.47 0.86
-36 0 20 3.40 1.94
-36 0 20 1.76 2.12
-36 0 20 -0.54 2.67
-36 0 20 0.47 1.11
-36 0 19 0.45 1.16
-36 0 18 41.38 5.91
-36 0 18 32.04 5.52
-36 0 18 52.58 6.33
-36 0 17 -1.67 2.60
-36 0 17 -0.58 2.29
-36 0 17 0.97 1.77
-36 0 16 572.93 38.32
-36 0 16 564.34 38.36
-36 0 16 608.55 38.21
-36 0 15 2.13 1.58
-36 0 15 -1.11 2.01
-36 0 15 -0.49 1.71
-36 0 14 61.53 6.94
-36 0 14 42.65 6.22
-36 0 14 65.97 7.29
-36 0 13 -0.87 1.43
-36 0 13 -0.47 1.54
-36 0 13 -0.50 1.04
-36 0 12 16.07 3.02
-36 0 12 14.34 3.35
-36 0 12 18.73 3.60
-36 0 11 0.68 1.00
-36 0 11 -0.81 1.41
-36 0 11 -0.39 1.53
-36 0 10 127.61 10.24
-36 0 9 0.26 0.97
-36 2 26 159.14 11.07
-36 2 25 11.69 2.33
-36 2 25 18.49 2.47
-36 2 24 33.20 4.43
-36 2 24 43.03 4.46
-36 2 23 0.43 0.63
-36 2 23 0.34 0.80
-36 2 22 111.14 8.77
-36 2 22 92.10 8.04
-36 -2 22 84.49 6.88
-36 2 22 94.13 7.53
-36 2 21 34.74 4.31
-36 -2 21 31.39 3.56
-36 2 21 25.79 3.50
-36 2 20 61.72 6.17
-36 2 20 44.16 5.06
-36 -2 20 58.31 5.44
-36 2 19 25.10 4.13
-36 2 19 28.65 4.06
-36 2 19 21.72 3.59
-36 -2 19 29.70 3.66
-36 2 19 16.33 3.00
-36 2 18 40.80 4.80
-36 2 18 50.84 5.91
-36 2 18 42.08 5.34
-36 2 18 46.86 5.09
-36 2 18 52.59 5.80
-36 -2 18 47.06 5.24
-36 2 17 9.50 2.26
-36 2 17 7.69 2.15
-36 2 17 3.63 1.88
-36 2 17 7.09 2.13
-36 -2 17 5.97 1.80
-36 2 17 7.76 2.00
-36 2 16 47.99 5.62
-36 -2 16 78.16 7.13
-36 2 16 63.52 6.59
-36 -2 16 66.47 6.29
-36 2 16 51.34 5.52
-36 2 15 16.07 2.72
-36 -2 15 17.02 3.18
-36 2 15 16.62 2.91
-36 2 14 0.67 1.05
-36 -2 14 2.08 1.54
-36 2 14 1.31 1.14
-36 2 14 2.30 1.04
-36 -2 13 1.52 1.35
-36 2 13 0.30 1.01
-36 2 13 0.63 0.73
-36 2 12 267.84 17.86
-36 2 11 7.87 1.77
-36 2 11 10.77 1.88
-37 1 26 0.24 0.57
-37 -1 26 0.44 0.56
-37 1 26 -0.52 0.76
-37 1 25 256.28 17.25
-37 1 25 252.08 17.09
-37 -1 25 251.42 17.24
-37 1 25 256.20 17.36
-37 1 24 8.94 2.02
-37 -1 24 6.30 1.86
-37 1 24 4.21 1.59
-37 1 23 27.01 3.84
-37 -1 23 28.14 4.01
-37 1 23 26.15 3.83
-37 1 22 134.22 10.45
-37 1 22 122.68 10.36
-37 -1 22 126.54 10.57
-37 1 22 106.15 10.01
-37 1 21 4.92 2.01
-37 -1 21 8.08 2.31
-37 1 21 8.76 2.25
-37 -1 21 9.57 2.47
-37 1 21 7.54 2.24
-37 1 21 8.99 2.35
-37 1 20 92.30 8.46
-37 -1 20 81.74 8.19
-37 1 20 91.13 8.38
-37 1 20 85.75 8.09
-37 -1 20 91.24 8.41
-37 1 20 73.32 7.85
-37 1 19 4.70 2.34
-37 -1 19 3.06 2.26
-37 1 19 9.77 2.37
-37 1 19 6.09 1.74
-37 -1 19 6.47 2.18
-37 -1 19 3.31 2.10
-37 1 19 2.50 2.02
-37 1 18 60.79 6.06
-37 -1 18 56.99 6.47
-37 1 18 58.21 6.64
-37 -1 18 55.67 6.53
-37 -1 18 59.55 6.67
-37 1 18 67.93 7.00
-37 1 17 14.84 2.70
-37 -1 17 15.36 3.13
-37 -1 17 15.09 3.27
-37 1 17 11.24 2.91
-37 1 17 9.26 2.63
-37 -1 17 11.10 2.95
-37 1 16 17.23 2.96
-37 -1 16 9.84 2.77
-37 1 16 10.66 2.60
-37 -1 16 15.22 3.04
-37 -1 16 13.52 2.79
-37 1 16 11.02 2.69
-37 1 16 11.34 2.43
-37 1 15 61.18 6.29
-37 -1 15 73.29 7.17
-37 1 15 55.26 6.41
-37 -1 15 63.05 6.63
-37 1 15 70.40 6.66
-37 1 15 71.82 6.87
-37 1 14 6.46 1.98
-37 -1 14 8.69 2.11
-37 1 14 6.17 1.97
-37 1 14 5.70 1.68
-37 1 14 5.32 1.78
-37 1 13 12.87 2.51
-37 1 13 11.95 2.47
-37 -1 13 11.95 2.50
-37 1 13 10.41 2.20
-37 1 13 9.72 2.21
-37 1 12 85.11 6.91
-37 -1 12 82.18 6.99
-37 1 12 70.64 6.59
-37 -1 12 81.03 6.82
-37 1 12 74.04 6.60
-37 1 11 147.83 10.10
-37 -1 11 159.01 10.19
-37 3 19 6.51 1.32
-37 3 18 0.57 0.60
-38 0 26 37.05 3.77
-38 0 26 39.53 4.01
-38 0 25 -0.25 0.59
-38 0 25 0.29 0.80
-38 0 24 303.20 19.91
-38 0 24 304.03 20.39
-38 0 23 -0.30 0.76
-38 0 23 -0.36 1.65
-38 0 22 1.09 0.85
-38 0 22 -0.76 1.32
-38 0 21 0.27 0.93
-38 0 21 -1.58 2.03
-38 0 20 35.05 4.77
-38 0 20 38.04 4.36
-38 0 20 28.66 4.49
-38 0 19 -0.32 1.61
-38 0 18 260.65 18.82
-38 0 18 285.78 18.72
-38 0 18 255.86 18.72
-38 0 17 -0.39 1.09
-38 0 17 -1.01 1.17
-38 0 16 5.27 1.84
-38 0 16 7.29 2.02
-38 0 15 0.31 0.85
-38 0 15 0.35 1.11
-38 0 15 -0.63 1.15
-38 0 14 53.62 5.27
-38 0 14 64.67 5.92
-38 0 14 52.83 5.49
-38 0 13 0.22 0.52
-38 0 13 0.82 0.81
-38 0 13 -1.03 1.47
-38 0 12 97.51 7.66
-38 0 12 107.67 7.80
-38 -2 23 0.18 0.67
-38 2 23 -0.42 0.62
-38 -2 22 168.99 11.60
-38 2 22 159.59 11.59
-38 -2 21 21.94 2.96
-38 2 21 21.68 2.95
-38 2 21 21.92 2.91
-38 2 20 66.45 5.56
-38 2 20 60.11 5.53
-38 -2 20 60.94 5.66
-38 2 19 2.44 1.07
-38 -2 19 5.70 1.55
-38 2 18 10.54 1.89
-38 2 18 14.01 2.18
-38 2 17 48.42 4.65
-38 -2 17 46.18 4.62
-38 2 16 13.17 2.00
-38 -2 16 5.56 1.47
-38 2 15 -0.20 0.46
-39 1 24 4.99 1.17
-39 1 23 122.46 8.34
-39 1 23 99.15 7.91
-39 -1 23 112.02 8.28
-39 1 22 60.67 5.12
-39 1 22 52.96 4.99
-39 -1 22 58.95 5.25
-39 -1 22 54.18 4.89
-39 1 21 21.48 3.05
-39 -1 21 29.46 3.43
-39 -1 21 31.41 3.46
-39 1 20 24.18 3.08
-39 -1 20 22.86 3.22
-39 1 20 20.26 2.72
-39 -1 20 19.76 2.84
-39 1 19 19.94 2.98
-39 -1 19 24.58 3.35
-39 1 19 22.60 2.92
-39 -1 19 29.04 3.43
-39 1 18 132.26 10.08
-39 -1 18 142.60 10.41
-39 1 18 130.29 10.02
-39 -1 18 161.94 10.70
-39 1 17 25.03 2.95
-39 -1 17 23.29 2.94
-39 1 17 20.66 2.74
-39 -1 17 24.87 3.15
-39 -1 16 12.31 1.90
-39 1 16 10.55 1.79
-39 -1 16 7.80 1.72
-40 0 22 49.95 4.59
-40 0 20 64.26 5.55
-40 0 18 87.27 6.79
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 18615
_shelx_res_file
;
TITL rev(I) in C2/c
shelx.res
created by SHELXL-2018/3 at 15:01:49 on 31-May-2023
CELL 1.54184 31.7847 6.0289 23.7220 90.000 132.669 90.000
ZERR 8.00 0.0008 0.0001 0.0006 0.000 0.004 0.000
LATT 7
SYMM - X, Y, 1/2 - Z
SFAC C H CL N
UNIT 144 144 16 16
MERG 2
MPLA N1 N2 C1 C2 C3 C13 CL1 CL2
MPLA C3 C4 C5 C6 C7 C8
MPLA N1 N2 C1 C2 C3 C13 CL1 CL2
MPLA C13 C14 C15 C16 C17 C18
FMAP 2
PLAN 3
SIZE 0.150 0.180 0.230
ACTA
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.061700 1.556800
FVAR 0.27852
C1 1 0.411133 0.370654 0.348059 11.00000 0.02030 0.01988 =
0.01640 -0.00104 0.01226 -0.00211
C2 1 0.446321 0.243855 0.348910 11.00000 0.02047 0.02303 =
0.01704 0.00023 0.01270 -0.00009
C3 1 0.403959 0.343582 0.403515 11.00000 0.01947 0.01900 =
0.01637 0.00062 0.01231 0.00164
C4 1 0.421745 0.513050 0.455713 11.00000 0.02505 0.01937 =
0.02077 -0.00175 0.01648 -0.00379
AFIX 43
H4 2 0.439678 0.641238 0.456824 11.00000 -1.20000
AFIX 0
C5 1 0.413490 0.496216 0.506121 11.00000 0.02455 0.01862 =
0.01839 -0.00438 0.01488 -0.00351
AFIX 43
H5 2 0.426029 0.613327 0.541285 11.00000 -1.20000
AFIX 0
C6 1 0.387186 0.311016 0.506147 11.00000 0.01925 0.01793 =
0.01614 0.00141 0.01241 0.00222
C7 1 0.370848 0.140559 0.454909 11.00000 0.02451 0.01766 =
0.02138 -0.00213 0.01675 -0.00269
AFIX 43
H7 2 0.353829 0.010531 0.454639 11.00000 -1.20000
AFIX 0
C8 1 0.378873 0.156339 0.404168 11.00000 0.02458 0.01789 =
0.01980 -0.00388 0.01572 -0.00178
AFIX 43
H8 2 0.367082 0.037981 0.369712 11.00000 -1.20000
AFIX 0
C9 1 0.377253 0.291331 0.561026 11.00000 0.02564 0.01747 =
0.01900 0.00125 0.01712 0.00178
C10 1 0.375831 0.518808 0.588529 11.00000 0.04989 0.02131 =
0.03748 -0.00218 0.03732 0.00048
AFIX 137
H10A 2 0.413067 0.591510 0.617926 11.00000 -1.50000
H10B 2 0.367473 0.499800 0.621133 11.00000 -1.50000
H10C 2 0.346043 0.610581 0.544116 11.00000 -1.50000
AFIX 0
C11 1 0.320224 0.175477 0.521444 11.00000 0.02958 0.03375 =
0.02836 -0.00270 0.02316 -0.00399
AFIX 137
H11A 2 0.289387 0.251751 0.473242 11.00000 -1.50000
H11B 2 0.312533 0.179721 0.555056 11.00000 -1.50000
H11C 2 0.322279 0.020866 0.510718 11.00000 -1.50000
AFIX 0
C12 1 0.426515 0.155370 0.631157 11.00000 0.03226 0.03661 =
0.02460 0.00988 0.02185 0.01027
AFIX 137
H12A 2 0.427998 0.009439 0.614365 11.00000 -1.50000
H12B 2 0.420195 0.136703 0.665981 11.00000 -1.50000
H12C 2 0.462777 0.233242 0.657860 11.00000 -1.50000
AFIX 0
C13 1 0.315978 0.811111 0.230276 11.00000 0.02036 0.02026 =
0.01545 -0.00248 0.01180 -0.00143
C14 1 0.339204 0.913888 0.203745 11.00000 0.02379 0.02325 =
0.02230 -0.00078 0.01665 0.00009
AFIX 43
H14 2 0.373214 0.858034 0.217910 11.00000 -1.20000
AFIX 0
C15 1 0.312155 1.097744 0.156658 11.00000 0.02950 0.02502 =
0.02612 0.00120 0.01959 -0.00280
AFIX 43
H15 2 0.327976 1.169410 0.138947 11.00000 -1.20000
AFIX 0
C16 1 0.262008 1.178485 0.135047 11.00000 0.02823 0.02174 =
0.01984 0.00169 0.01327 0.00287
AFIX 43
H16 2 0.243926 1.305662 0.103079 11.00000 -1.20000
AFIX 0
C17 1 0.238260 1.073396 0.160147 11.00000 0.02230 0.03084 =
0.02156 -0.00017 0.01358 0.00476
AFIX 43
H17 2 0.203476 1.126355 0.144314 11.00000 -1.20000
AFIX 0
C18 1 0.265531 0.890947 0.208389 11.00000 0.02184 0.02909 =
0.01966 -0.00207 0.01455 -0.00069
AFIX 43
H18 2 0.249845 0.820563 0.226471 11.00000 -1.20000
AFIX 0
CL1 3 0.484637 0.027002 0.411308 11.00000 0.02592 0.02433 =
0.02326 0.00450 0.01777 0.00553
CL2 3 0.456733 0.281330 0.287050 11.00000 0.02534 0.03125 =
0.02177 0.00240 0.01869 0.00330
N1 4 0.382412 0.541356 0.291929 11.00000 0.02101 0.02013 =
0.01740 -0.00064 0.01324 -0.00007
N2 4 0.343016 0.633045 0.284162 11.00000 0.02117 0.02167 =
0.01807 -0.00086 0.01381 -0.00032
HKLF 4
REM rev(I) in C2/c
REM wR2 = 0.1050, GooF = S = 1.082, Restrained GooF = 1.082 for all data
REM R1 = 0.0381 for 3242 Fo > 4sig(Fo) and 0.0406 for all 3543 data
REM 202 parameters refined using 0 restraints
END
WGHT 0.0617 1.5568
REM Highest difference peak 0.344, deepest hole -0.355, 1-sigma level 0.065
Q1 1 0.3828 0.2995 0.5311 11.00000 0.05 0.34
Q2 1 0.3999 0.2301 0.5894 11.00000 0.05 0.33
Q3 1 0.4080 0.4357 0.4279 11.00000 0.05 0.31
;
_shelx_res_checksum 33802
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.41113(6) 0.3707(3) 0.34806(7) 0.0190(3) Uani d 1 . .
C C2 0.44632(6) 0.2439(3) 0.34891(8) 0.0202(3) Uani d 1 . .
C C3 0.40396(6) 0.3436(2) 0.40351(8) 0.0181(3) Uani d 1 . .
C C4 0.42175(6) 0.5130(3) 0.45571(8) 0.0209(3) Uani d 1 . .
H H4 0.439678 0.641238 0.456824 0.025 Uiso calc 1 . .
C C5 0.41349(6) 0.4962(2) 0.50612(8) 0.0202(3) Uani d 1 . .
H H5 0.426029 0.613327 0.541285 0.024 Uiso calc 1 . .
C C6 0.38719(6) 0.3110(2) 0.50615(7) 0.0174(3) Uani d 1 . .
C C7 0.37085(6) 0.1406(3) 0.45491(8) 0.0202(3) Uani d 1 . .
H H7 0.353829 0.010531 0.454639 0.024 Uiso calc 1 . .
C C8 0.37887(6) 0.1563(3) 0.40417(8) 0.0202(3) Uani d 1 . .
H H8 0.367082 0.037981 0.369712 0.024 Uiso calc 1 . .
C C9 0.37725(6) 0.2913(2) 0.56103(8) 0.0190(3) Uani d 1 . .
C C10 0.37583(8) 0.5188(3) 0.58853(10) 0.0298(4) Uani d 1 . .
H H10A 0.413067 0.591510 0.617926 0.045 Uiso calc 1 . .
H H10B 0.367473 0.499800 0.621133 0.045 Uiso calc 1 . .
H H10C 0.346043 0.610581 0.544116 0.045 Uiso calc 1 . .
C C11 0.32022(7) 0.1755(3) 0.52144(9) 0.0276(3) Uani d 1 . .
H H11A 0.289387 0.251751 0.473242 0.041 Uiso calc 1 . .
H H11B 0.312533 0.179721 0.555056 0.041 Uiso calc 1 . .
H H11C 0.322279 0.020866 0.510718 0.041 Uiso calc 1 . .
C C12 0.42652(7) 0.1554(3) 0.63116(9) 0.0290(4) Uani d 1 . .
H H12A 0.427998 0.009439 0.614365 0.044 Uiso calc 1 . .
H H12B 0.420195 0.136703 0.665981 0.044 Uiso calc 1 . .
H H12C 0.462777 0.233242 0.657860 0.044 Uiso calc 1 . .
C C13 0.31598(6) 0.8111(3) 0.23028(8) 0.0190(3) Uani d 1 . .
C C14 0.33920(6) 0.9139(3) 0.20375(8) 0.0223(3) Uani d 1 . .
H H14 0.373214 0.858034 0.217910 0.027 Uiso calc 1 . .
C C15 0.31215(7) 1.0977(3) 0.15666(9) 0.0263(3) Uani d 1 . .
H H15 0.327976 1.169410 0.138947 0.032 Uiso calc 1 . .
C C16 0.26201(7) 1.1785(3) 0.13505(8) 0.0258(3) Uani d 1 . .
H H16 0.243926 1.305662 0.103079 0.031 Uiso calc 1 . .
C C17 0.23826(6) 1.0734(3) 0.16015(8) 0.0260(3) Uani d 1 . .
H H17 0.203476 1.126355 0.144314 0.031 Uiso calc 1 . .
C C18 0.26553(6) 0.8909(3) 0.20839(8) 0.0231(3) Uani d 1 . .
H H18 0.249845 0.820563 0.226471 0.028 Uiso calc 1 . .
Cl Cl1 0.48464(2) 0.02700(6) 0.41131(2) 0.02358(12) Uani d 1 . .
Cl Cl2 0.45673(2) 0.28133(7) 0.28705(2) 0.02385(12) Uani d 1 . .
N N1 0.38241(5) 0.5414(2) 0.29193(7) 0.0193(3) Uani d 1 . .
N N2 0.34302(5) 0.6330(2) 0.28416(6) 0.0199(3) 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 0.0203(6) 0.0199(7) 0.0164(6) -0.0021(5) 0.0123(5) -0.0010(5)
C2 0.0205(7) 0.0230(7) 0.0170(6) -0.0001(5) 0.0127(5) 0.0002(5)
C3 0.0195(6) 0.0190(7) 0.0164(6) 0.0016(5) 0.0123(5) 0.0006(5)
C4 0.0251(7) 0.0194(7) 0.0208(6) -0.0038(5) 0.0165(6) -0.0018(6)
C5 0.0245(7) 0.0186(7) 0.0184(6) -0.0035(5) 0.0149(6) -0.0044(5)
C6 0.0193(6) 0.0179(7) 0.0161(6) 0.0022(5) 0.0124(5) 0.0014(5)
C7 0.0245(7) 0.0177(7) 0.0214(6) -0.0027(5) 0.0168(6) -0.0021(5)
C8 0.0246(7) 0.0179(7) 0.0198(6) -0.0018(5) 0.0157(6) -0.0039(5)
C9 0.0256(7) 0.0175(7) 0.0190(6) 0.0018(5) 0.0171(6) 0.0012(5)
C10 0.0499(10) 0.0213(8) 0.0375(8) 0.0005(7) 0.0373(8) -0.0022(7)
C11 0.0296(8) 0.0337(9) 0.0284(7) -0.0040(7) 0.0232(7) -0.0027(7)
C12 0.0323(8) 0.0366(9) 0.0246(7) 0.0103(7) 0.0218(7) 0.0099(7)
C13 0.0204(6) 0.0203(7) 0.0154(6) -0.0014(5) 0.0118(5) -0.0025(5)
C14 0.0238(7) 0.0233(7) 0.0223(6) 0.0001(6) 0.0167(6) -0.0008(6)
C15 0.0295(8) 0.0250(8) 0.0261(7) -0.0028(6) 0.0196(6) 0.0012(6)
C16 0.0282(8) 0.0217(8) 0.0198(6) 0.0029(6) 0.0133(6) 0.0017(6)
C17 0.0223(7) 0.0308(8) 0.0216(7) 0.0048(6) 0.0136(6) -0.0002(6)
C18 0.0218(7) 0.0291(8) 0.0197(6) -0.0007(6) 0.0145(6) -0.0021(6)
Cl1 0.0259(2) 0.0243(2) 0.02326(19) 0.00553(13) 0.01777(16) 0.00450(13)
Cl2 0.0253(2) 0.0312(2) 0.02177(19) 0.00330(13) 0.01869(16) 0.00240(13)
N1 0.0210(6) 0.0201(6) 0.0174(5) -0.0001(5) 0.0132(5) -0.0006(5)
N2 0.0212(6) 0.0217(6) 0.0181(5) -0.0003(5) 0.0138(5) -0.0009(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'
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
C2 C1 N1 . . 115.21(13) ?
C2 C1 C3 . . 123.29(13) ?
N1 C1 C3 . . 121.45(13) ?
C1 C2 Cl1 . . 122.94(12) ?
C1 C2 Cl2 . . 123.42(12) ?
Cl1 C2 Cl2 . . 113.64(9) ?
C8 C3 C4 . . 118.41(13) ?
C8 C3 C1 . . 122.15(13) ?
C4 C3 C1 . . 119.42(13) ?
C5 C4 C3 . . 120.69(14) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 121.41(13) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C5 C6 C7 . . 117.28(13) ?
C5 C6 C9 . . 121.94(13) ?
C7 C6 C9 . . 120.78(13) ?
C8 C7 C6 . . 121.63(14) ?
C8 C7 H7 . . 119.2 ?
C6 C7 H7 . . 119.2 ?
C3 C8 C7 . . 120.55(13) ?
C3 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C11 C9 C10 . . 107.75(13) ?
C11 C9 C12 . . 109.54(13) ?
C10 C9 C12 . . 108.60(13) ?
C11 C9 C6 . . 110.65(12) ?
C10 C9 C6 . . 111.93(12) ?
C12 C9 C6 . . 108.33(12) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C18 C13 C14 . . 120.28(14) ?
C18 C13 N2 . . 115.83(13) ?
C14 C13 N2 . . 123.75(13) ?
C15 C14 C13 . . 119.32(14) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C14 C15 C16 . . 120.54(15) ?
C14 C15 H15 . . 119.7 ?
C16 C15 H15 . . 119.7 ?
C15 C16 C17 . . 120.12(15) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C18 C17 C16 . . 119.81(14) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C17 C18 C13 . . 119.91(14) ?
C17 C18 H18 . . 120.0 ?
C13 C18 H18 . . 120.0 ?
N2 N1 C1 . . 113.43(12) ?
N1 N2 C13 . . 113.31(12) ?
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 C2 . 1.344(2) ?
C1 N1 . 1.4205(19) ?
C1 C3 . 1.4886(19) ?
C2 Cl1 . 1.7146(15) ?
C2 Cl2 . 1.7240(15) ?
C3 C8 . 1.388(2) ?
C3 C4 . 1.396(2) ?
C4 C5 . 1.391(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.395(2) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.396(2) ?
C6 C9 . 1.5381(19) ?
C7 C8 . 1.393(2) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C9 C11 . 1.532(2) ?
C9 C10 . 1.532(2) ?
C9 C12 . 1.536(2) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C18 . 1.394(2) ?
C13 C14 . 1.398(2) ?
C13 N2 . 1.4269(19) ?
C14 C15 . 1.383(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.390(2) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.391(2) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.388(2) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
N1 N2 . 1.2628(18) ?
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 Cg1 4_555 0.95 2.95 3.476(2) 116 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 Cl1 . . . . -179.36(10) ?
C3 C1 C2 Cl1 . . . . 3.2(2) ?
N1 C1 C2 Cl2 . . . . -0.05(19) ?
C3 C1 C2 Cl2 . . . . -177.52(11) ?
C2 C1 C3 C8 . . . . -67.0(2) ?
N1 C1 C3 C8 . . . . 115.67(16) ?
C2 C1 C3 C4 . . . . 114.42(17) ?
N1 C1 C3 C4 . . . . -62.90(18) ?
C8 C3 C4 C5 . . . . -1.2(2) ?
C1 C3 C4 C5 . . . . 177.40(13) ?
C3 C4 C5 C6 . . . . -0.2(2) ?
C4 C5 C6 C7 . . . . 1.7(2) ?
C4 C5 C6 C9 . . . . -179.38(13) ?
C5 C6 C7 C8 . . . . -1.8(2) ?
C9 C6 C7 C8 . . . . 179.25(13) ?
C4 C3 C8 C7 . . . . 1.1(2) ?
C1 C3 C8 C7 . . . . -177.48(13) ?
C6 C7 C8 C3 . . . . 0.4(2) ?
C5 C6 C9 C11 . . . . 143.50(14) ?
C7 C6 C9 C11 . . . . -37.58(18) ?
C5 C6 C9 C10 . . . . 23.30(19) ?
C7 C6 C9 C10 . . . . -157.77(14) ?
C5 C6 C9 C12 . . . . -96.41(16) ?
C7 C6 C9 C12 . . . . 82.52(17) ?
C18 C13 C14 C15 . . . . 1.1(2) ?
N2 C13 C14 C15 . . . . -174.40(14) ?
C13 C14 C15 C16 . . . . -0.8(2) ?
C14 C15 C16 C17 . . . . -0.6(2) ?
C15 C16 C17 C18 . . . . 1.6(2) ?
C16 C17 C18 C13 . . . . -1.3(2) ?
C14 C13 C18 C17 . . . . -0.1(2) ?
N2 C13 C18 C17 . . . . 175.75(13) ?
C2 C1 N1 N2 . . . . 169.00(13) ?
C3 C1 N1 N2 . . . . -13.47(19) ?
C1 N1 N2 C13 . . . . 177.31(11) ?
C18 C13 N2 N1 . . . . 168.30(13) ?
C14 C13 N2 N1 . . . . -16.0(2) ?
_cod_database_fobs_code 2022790