#------------------------------------------------------------------------------
#$Date: 2023-06-29 17:48:39 +0200 (Thu, 29 Jun 2023) $
#$Revision: 284694 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022792.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_2022792
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 'C19 H20 Cl2 N2 O'
_chemical_formula_moiety 'C19 H20 Cl2 N2 O'
_chemical_formula_sum 'C19 H20 Cl2 N2 O'
_chemical_formula_weight 363.27
_chemical_name_systematic
(E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-(4-methoxyphenyl)diazene
_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
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 112.5050(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.8738(2)
_cell_length_b 12.5946(2)
_cell_length_c 11.30130(10)
_cell_measurement_reflns_used 17727
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 77.55
_cell_measurement_theta_min 3.43
_cell_volume 1824.35(4)
_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 0.986
_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 0.0758
_diffrn_reflns_av_unetI/netI 0.0388
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 25894
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.878
_diffrn_reflns_theta_min 3.448
_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 3.256
_exptl_absorpt_correction_T_max 0.550
_exptl_absorpt_correction_T_min 0.431
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.323
_exptl_crystal_description prism
_exptl_crystal_F_000 760
_exptl_crystal_size_max 0.240
_exptl_crystal_size_mid 0.200
_exptl_crystal_size_min 0.180
_refine_diff_density_max 0.531
_refine_diff_density_min -0.327
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.058
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 221
_refine_ls_number_reflns 3843
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.058
_refine_ls_R_factor_all 0.0447
_refine_ls_R_factor_gt 0.0429
_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^)+(0.0831P)^2^+0.4008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1155
_refine_ls_wR_factor_ref 0.1179
_reflns_number_gt 3603
_reflns_number_total 3843
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5684sup1.cif
_cod_data_source_block III
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2022792
_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 0.509
_shelx_estimated_absorpt_t_max 0.592
_shelx_hkl_file
;
0 0 -1 0.04 0.28
0 0 1 0.18 0.18
0 0 2 391.03 12.18
0 0 -2 354.89 13.20
0 0 3 0.12 0.44
0 0 -3 0.43 0.54
0 0 -3 0.14 0.39
0 0 -4 300.45 11.20
0 0 -4 251.37 10.51
0 0 -5 0.13 0.48
0 0 5 0.09 0.21
0 0 -6 1.94 0.94
0 0 6 1.93 0.46
0 0 7 0.05 0.39
0 0 7 0.15 0.28
0 0 7 0.15 0.24
0 0 7 0.33 0.35
0 0 -7 -0.41 1.37
0 0 7 0.05 0.26
0 0 8 1.05 0.51
0 0 8 1.28 0.46
0 0 8 1.45 0.52
0 0 8 0.83 0.42
0 0 8 -0.65 1.53
0 0 8 1.21 0.55
0 0 8 0.96 0.43
0 0 9 -0.24 0.54
0 0 9 0.26 0.44
0 0 9 0.06 0.47
0 0 9 0.52 1.03
0 0 10 104.33 4.62
0 0 10 103.28 4.90
0 0 10 108.30 4.96
0 0 10 112.51 4.94
0 0 11 0.39 0.47
0 0 -11 0.18 0.64
0 0 -11 -0.05 0.44
0 0 11 0.05 0.43
0 0 11 0.10 0.38
0 0 -12 93.49 3.64
0 0 -12 93.02 3.73
0 0 12 97.37 3.90
0 0 12 95.48 3.85
0 0 13 0.20 0.22
0 0 -13 -0.15 0.32
0 1 0 0.02 0.12
0 -1 1 29.73 1.41
0 -1 -1 40.23 2.02
0 -1 -2 1371.32 45.72
0 -1 -2 1880.44 49.32
0 -1 -3 605.93 20.08
0 1 3 547.26 19.47
0 -1 -4 0.72 0.56
0 1 4 0.36 0.59
0 -1 -4 -0.17 0.83
0 -1 -5 13.68 2.20
0 -1 -5 14.10 2.00
0 1 -5 13.55 1.89
0 -1 5 11.74 0.90
0 1 5 10.94 0.88
0 1 5 10.19 1.63
0 -1 -6 199.80 9.36
0 1 6 151.95 5.77
0 -1 6 152.11 5.77
0 -1 -6 189.65 9.37
0 1 -6 166.00 8.49
0 1 6 172.16 9.61
0 -1 7 71.80 3.19
0 1 -7 74.86 5.67
0 1 7 67.59 2.95
0 -1 7 70.54 3.05
0 1 7 71.37 3.05
0 1 7 74.41 3.29
0 -1 7 65.51 3.16
0 1 7 70.36 3.28
0 -1 7 68.13 3.25
0 1 7 69.59 3.21
0 1 8 303.74 10.95
0 -1 8 309.29 10.88
0 1 8 305.62 10.70
0 1 8 305.78 12.76
0 1 8 289.90 10.56
0 1 8 295.71 10.64
0 1 8 321.53 11.07
0 1 8 320.54 15.40
0 -1 8 308.25 10.81
0 1 8 312.84 11.06
0 -1 8 312.07 11.07
0 1 9 311.35 10.98
0 1 9 221.45 12.55
0 -1 9 231.79 11.51
0 1 9 329.12 10.68
0 -1 9 331.22 10.91
0 1 9 331.42 10.70
0 1 9 318.80 11.08
0 -1 9 330.15 11.15
0 -1 9 318.00 10.73
0 1 9 345.82 11.14
0 1 9 321.54 15.81
0 -1 9 316.63 15.22
0 -1 9 193.42 15.48
0 1 9 189.29 15.34
0 1 10 1.03 0.53
0 1 10 0.36 1.35
0 -1 10 0.07 0.61
0 -1 10 0.94 0.57
0 1 -10 1.90 0.70
0 1 10 0.44 0.49
0 -1 10 0.64 0.54
0 1 10 2.16 1.24
0 1 10 -0.40 1.41
0 -1 10 0.80 1.50
0 -1 10 0.33 2.04
0 -1 10 1.01 0.51
0 1 10 1.11 0.42
0 1 11 46.35 2.60
0 -1 11 50.63 2.68
0 1 -11 51.07 2.53
0 1 -11 51.32 2.58
0 1 11 53.96 2.68
0 -1 11 49.81 2.60
0 -1 11 49.57 2.67
0 -1 -12 1.82 0.51
0 1 -12 1.27 0.47
0 -1 12 1.80 0.48
0 -1 12 2.01 0.46
0 1 12 1.91 0.47
0 1 12 2.02 0.51
0 -1 12 1.61 0.47
0 -1 -12 2.09 0.54
0 1 -12 1.79 0.44
0 1 -12 1.95 0.49
0 -1 -12 2.44 0.53
0 1 13 4.99 0.49
0 -1 13 4.99 0.49
0 1 -13 4.85 0.48
0 1 13 3.90 0.49
0 -1 13 3.48 0.47
0 2 0 1377.62 42.43
0 2 1 602.38 19.00
0 -2 1 580.98 18.62
0 -2 -2 128.18 6.64
0 2 3 9.49 1.42
0 -2 -3 10.96 2.65
0 -2 -3 10.93 1.71
0 2 4 79.10 4.78
0 -2 -4 69.13 5.39
0 2 5 63.13 2.65
0 -2 5 66.81 2.67
0 2 5 72.31 4.73
0 -2 -5 40.63 4.71
0 -2 -5 37.79 5.04
0 2 6 20.78 3.16
0 -2 6 20.90 3.17
0 2 -6 16.06 2.36
0 -2 -6 27.86 3.69
0 2 6 17.28 1.25
0 -2 6 16.71 1.23
0 2 6 13.01 2.17
0 -2 -6 22.02 3.28
0 -2 7 29.70 1.83
0 2 7 26.95 1.76
0 2 7 26.37 1.55
0 -2 7 21.60 2.37
0 2 7 27.73 1.64
0 2 7 31.42 3.83
0 2 7 29.92 1.81
0 -2 7 28.54 1.81
0 -2 -7 26.77 3.57
0 2 7 28.65 1.84
0 -2 7 27.41 1.82
0 -2 7 26.37 1.77
0 2 -7 30.89 3.63
0 -2 -7 19.21 3.93
0 2 7 14.79 3.34
0 -2 7 18.45 3.49
0 -2 8 9.45 1.08
0 2 8 8.74 1.05
0 2 8 8.37 0.88
0 2 8 8.00 0.90
0 -2 8 14.63 1.64
0 -2 -8 8.45 0.94
0 2 8 8.63 1.01
0 2 8 8.77 2.70
0 -2 8 9.67 2.85
0 2 8 8.23 2.16
0 2 -8 9.06 2.15
0 -2 8 8.17 1.02
0 2 8 7.41 1.01
0 -2 8 7.75 1.04
0 2 8 7.87 0.89
0 -2 8 8.28 1.04
0 -2 9 2.63 0.70
0 2 9 3.19 0.74
0 2 9 1.40 1.22
0 -2 9 1.14 0.82
0 2 9 3.94 0.68
0 -2 9 4.93 0.88
0 2 9 3.83 0.84
0 2 -9 3.15 0.76
0 2 9 1.57 1.95
0 2 9 3.76 1.63
0 -2 9 1.16 1.71
0 -2 9 4.32 0.78
0 -2 9 3.34 0.76
0 2 9 4.00 0.84
0 2 9 3.20 0.62
0 2 9 3.60 0.74
0 -2 9 1.97 0.69
0 -2 10 0.06 0.39
0 2 10 0.29 0.41
0 -2 10 0.15 0.50
0 2 10 0.11 0.93
0 2 10 0.18 0.42
0 -2 10 0.12 0.41
0 2 -10 -0.10 0.52
0 2 -10 0.05 0.43
0 -2 10 0.32 1.74
0 2 10 0.32 1.94
0 2 10 0.39 1.47
0 -2 10 0.38 1.35
0 2 10 0.06 0.42
0 -2 10 0.31 0.36
0 -2 10 0.25 0.45
0 -2 10 0.28 0.44
0 -2 11 36.86 2.15
0 2 11 35.78 2.20
0 -2 11 40.14 2.32
0 2 11 35.64 2.18
0 -2 11 37.84 2.21
0 2 -11 37.03 2.07
0 2 -11 38.49 2.10
0 2 11 34.75 2.18
0 -2 11 34.82 2.21
0 2 12 13.24 1.08
0 -2 12 13.67 1.09
0 2 -12 13.35 0.93
0 2 -12 12.15 1.08
0 -2 -12 14.18 1.13
0 -2 -12 13.94 1.05
0 -2 12 14.19 1.12
0 2 12 11.05 1.03
0 2 -12 10.73 1.03
0 -2 -12 10.72 1.03
0 -2 12 13.29 1.05
0 2 12 13.62 1.06
0 -2 13 38.53 1.59
0 2 13 37.89 1.56
0 -2 13 38.40 1.56
0 3 0 0.07 0.38
0 3 1 34.29 1.69
0 -3 1 30.73 1.63
0 -3 2 72.42 3.51
0 3 2 70.56 3.90
0 3 3 100.70 5.36
0 3 4 39.39 3.46
0 -3 -4 90.87 7.86
0 -3 5 666.57 20.81
0 3 5 661.55 20.81
0 3 5 529.72 23.22
0 -3 5 755.18 25.04
0 -3 -5 558.12 26.76
0 3 5 778.76 25.32
0 -3 -6 206.92 13.08
0 3 6 228.50 11.17
0 3 6 155.72 10.41
0 -3 6 166.90 10.56
0 3 6 210.32 10.30
0 3 6 218.20 7.40
0 -3 6 218.19 7.37
0 -3 -7 212.05 7.09
0 -3 7 162.75 11.08
0 3 7 215.14 12.14
0 3 -7 223.81 11.00
0 -3 7 203.31 7.08
0 3 7 208.33 7.11
0 3 7 186.45 6.64
0 3 7 192.58 6.84
0 3 7 206.08 11.21
0 -3 -7 259.36 12.83
0 -3 7 203.43 7.14
0 -3 7 190.82 7.13
0 3 7 200.88 7.11
0 -3 7 204.09 7.16
0 3 -7 200.15 7.02
0 3 -8 107.45 4.47
0 3 8 106.99 4.58
0 -3 8 98.41 4.51
0 -3 8 99.41 4.53
0 -3 8 55.27 7.03
0 3 -8 118.88 8.04
0 3 8 80.21 8.12
0 3 8 110.37 4.58
0 -3 8 109.52 4.55
0 3 8 101.67 4.28
0 3 8 97.46 4.09
0 -3 8 156.52 5.31
0 3 8 110.88 8.29
0 -3 -8 100.48 4.36
0 -3 8 101.17 4.54
0 -3 -9 123.42 5.14
0 -3 9 117.65 9.55
0 3 9 124.00 9.83
0 3 -9 126.96 5.21
0 3 -9 131.48 5.30
0 3 9 131.74 5.44
0 -3 9 127.87 5.43
0 -3 9 127.60 5.40
0 -3 9 133.05 5.41
0 3 9 131.98 5.41
0 3 9 131.14 5.13
0 -3 9 172.46 5.74
0 3 9 133.32 9.60
0 3 9 125.27 5.39
0 -3 9 127.47 5.41
0 -3 9 131.09 5.47
0 -3 9 81.92 8.85
0 3 9 87.97 9.20
0 3 9 116.21 5.27
0 3 10 55.67 4.31
0 3 10 54.44 2.70
0 -3 10 53.77 2.99
0 3 10 55.91 2.98
0 -3 10 54.64 2.99
0 3 10 55.81 2.98
0 -3 10 56.31 3.02
0 -3 10 52.89 2.90
0 3 10 57.18 3.02
0 3 -10 53.30 2.75
0 3 -10 60.60 2.92
0 3 10 60.13 3.01
0 -3 10 56.71 2.96
0 3 11 26.34 1.74
0 -3 11 27.89 1.76
0 3 11 25.42 1.74
0 -3 11 26.75 1.79
0 -3 11 26.94 1.78
0 3 11 29.05 1.81
0 3 -11 27.02 1.64
0 3 12 18.53 1.22
0 -3 12 19.32 1.24
0 -3 -12 19.30 1.24
0 3 -12 19.60 1.24
0 -3 -12 21.74 1.37
0 -3 12 20.09 1.27
0 3 12 17.38 1.18
0 -3 12 18.20 1.19
0 3 12 17.98 1.20
0 3 -12 17.89 1.23
0 -3 -12 16.29 1.18
0 4 0 1940.18 60.68
0 -4 1 3.07 0.46
0 4 1 2.79 0.46
0 -4 2 784.96 18.13
0 4 2 743.38 19.67
0 4 3 65.08 4.42
0 4 3 75.81 4.22
0 -4 3 74.36 4.14
0 -4 -4 36.83 6.04
0 4 4 31.21 2.96
0 -4 4 27.36 2.78
0 4 4 21.15 2.79
0 4 4 26.51 2.93
0 -4 -5 59.00 7.31
0 -4 5 24.28 3.41
0 4 5 27.20 3.50
0 4 5 39.32 4.27
0 -4 5 44.45 1.99
0 4 5 43.47 1.99
0 4 6 1.08 1.40
0 -4 6 1.42 0.50
0 4 6 2.54 0.49
0 -4 6 1.89 0.44
0 4 6 2.95 1.39
0 -4 6 1.10 1.17
0 -4 -6 0.41 1.43
0 4 -7 16.76 1.35
0 4 7 12.61 2.67
0 -4 7 24.54 1.70
0 -4 7 19.07 1.41
0 4 7 16.15 1.33
0 -4 7 18.16 3.36
0 4 7 18.63 3.44
0 4 7 15.44 2.90
0 -4 -7 18.90 1.44
0 4 7 16.25 1.36
0 -4 7 15.33 1.36
0 -4 7 16.21 1.46
0 4 8 57.50 6.11
0 4 8 55.81 2.88
0 -4 8 50.64 2.82
0 -4 8 50.57 2.92
0 4 -8 63.05 5.73
0 -4 8 42.19 5.74
0 -4 8 69.81 3.15
0 4 8 55.38 2.70
0 4 8 48.42 2.42
0 -4 8 56.34 2.83
0 4 8 55.91 2.85
0 4 8 50.53 2.81
0 -4 8 53.45 2.86
0 4 -8 52.96 2.78
0 -4 8 49.00 5.85
0 -4 -8 55.37 2.86
0 -4 9 19.31 3.88
0 4 9 16.79 3.72
0 4 -9 21.89 1.64
0 -4 9 20.98 1.76
0 4 9 21.00 1.67
0 -4 9 20.80 1.68
0 4 9 17.47 3.86
0 -4 9 11.59 3.19
0 -4 9 22.79 1.82
0 4 9 26.14 4.17
0 -4 9 20.53 1.65
0 4 9 19.85 1.62
0 4 9 21.04 1.50
0 -4 9 11.15 1.45
0 -4 -9 20.53 1.58
0 -4 9 21.45 1.62
0 4 9 21.08 1.63
0 -4 10 21.60 1.69
0 4 10 23.60 1.71
0 -4 10 21.52 1.73
0 -4 10 24.54 1.84
0 -4 -10 20.52 1.49
0 4 -10 23.61 1.64
0 4 10 22.28 1.68
0 -4 10 22.76 1.71
0 4 10 23.62 1.52
0 4 10 24.31 1.69
0 -4 10 23.20 1.65
0 -4 11 7.88 0.92
0 4 11 7.76 0.89
0 4 -11 8.86 0.85
0 4 -11 8.18 0.99
0 4 11 7.95 0.89
0 -4 11 7.63 0.89
0 -4 11 7.08 0.86
0 4 11 7.79 0.87
0 -4 11 8.32 0.88
0 4 -12 15.74 1.02
0 -4 -12 15.42 1.05
0 -4 -12 17.18 1.16
0 -4 12 14.01 0.98
0 -4 12 14.17 0.95
0 5 0 0.23 0.53
0 5 1 537.17 19.64
0 5 2 416.48 13.54
0 -5 2 381.69 13.43
0 5 2 373.34 13.82
0 5 2 417.72 16.07
0 -5 2 411.29 14.97
0 5 3 33.77 2.70
0 5 3 33.20 3.20
0 -5 3 36.21 2.97
0 -5 4 219.48 9.95
0 5 4 249.22 10.47
0 5 4 224.82 10.93
0 5 4 215.01 10.78
0 -5 5 6.93 1.70
0 5 5 6.80 1.71
0 5 5 7.90 1.90
0 5 5 6.44 2.05
0 -5 5 7.26 0.69
0 5 5 6.27 0.66
0 5 6 3.63 1.71
0 -5 6 5.23 0.81
0 -5 -6 5.11 0.75
0 5 6 1.63 1.32
0 -5 6 1.77 1.19
0 5 -6 5.65 0.76
0 -5 -6 6.02 0.74
0 -5 -6 3.81 3.30
0 -5 6 3.40 0.76
0 5 6 5.23 0.69
0 -5 6 6.09 0.81
0 5 6 6.00 0.72
0 -5 6 5.75 0.69
0 -5 -7 12.24 1.18
0 5 7 9.86 1.02
0 -5 7 9.30 1.03
0 -5 7 8.82 2.45
0 5 7 7.47 2.31
0 5 7 5.77 2.32
0 -5 7 10.03 2.59
0 5 -7 9.75 1.04
0 5 7 9.85 1.02
0 -5 7 11.16 1.07
0 -5 -7 9.98 1.00
0 -5 -7 10.59 3.48
0 -5 7 3.38 0.95
0 -5 7 8.26 1.06
0 -5 7 10.22 1.01
0 5 7 10.04 1.00
0 5 7 9.96 2.61
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10 -2 -5 295.14 14.95
10 -2 -5 234.13 14.07
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10 -2 -4 70.49 3.45
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10 -2 -4 69.61 3.40
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10 -2 -3 213.54 7.50
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10 -2 -3 225.62 7.66
10 -2 -3 238.38 7.66
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10 -2 -3 210.18 7.69
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10 -4 -1 70.78 3.36
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10 4 -1 67.81 6.26
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10 -4 -1 65.75 3.55
10 -4 -1 75.64 3.40
10 4 -1 73.81 3.36
10 4 -1 68.00 3.33
10 -4 -1 67.58 3.32
10 4 -1 72.77 3.43
10 -4 -1 68.10 3.41
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10 4 0 11.39 1.13
10 -4 0 10.22 1.03
10 -4 0 10.28 1.05
10 -4 0 9.93 1.27
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10 -4 0 10.09 1.16
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10 -4 2 7.85 0.88
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10 -5 -9 91.54 4.24
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10 -5 -8 28.06 2.19
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10 -5 -8 26.13 1.89
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10 -5 -8 19.05 3.77
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10 -5 -7 21.08 1.89
10 -5 -7 38.00 5.42
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10 -5 -7 25.88 1.83
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10 5 -7 30.25 1.87
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10 5 -7 28.08 2.11
10 -5 -7 27.33 2.13
10 5 -6 70.10 3.25
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10 -5 -6 68.75 3.49
10 5 -6 83.73 6.95
10 -5 -6 69.10 3.39
10 5 -6 63.97 6.23
10 -5 -6 71.49 6.62
10 -5 -6 47.65 5.72
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10 -5 -6 75.42 3.79
10 -5 -6 98.06 8.35
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10 -5 -6 66.38 3.56
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10 -7 -8 32.15 1.96
10 -7 -8 31.74 2.17
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10 -8 -8 54.33 2.83
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10 -8 -8 57.15 3.01
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10 -8 -6 27.70 1.92
10 -8 -6 30.35 2.07
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10 8 -2 0.09 0.34
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10 -8 -1 146.02 5.91
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10 8 0 10.62 1.11
10 -8 0 11.19 1.18
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10 -8 1 42.96 2.47
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10 -8 1 47.32 2.67
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10 8 1 48.66 2.58
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10 -8 2 26.39 1.81
10 -8 2 28.87 1.96
10 8 2 31.29 1.85
10 8 2 26.94 1.61
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10 8 3 7.36 0.78
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10 8 3 7.28 1.53
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-10 -9 10 9.53 0.85
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16 3 -3 0.34 0.34
16 3 -2 6.49 0.60
16 3 -1 0.09 0.19
16 -4 -9 34.93 1.47
16 4 -8 1.74 0.33
16 -4 -8 1.74 0.31
16 4 -7 -0.44 0.53
16 4 -7 0.53 0.34
16 -4 -7 0.44 0.27
16 4 -7 0.49 0.28
16 -4 -7 0.44 0.26
16 -4 -6 13.48 0.95
16 4 -6 13.02 0.95
16 -4 -6 13.57 0.96
16 4 -6 11.88 0.84
16 4 -5 4.22 0.68
16 -4 -5 5.36 0.62
16 -4 -5 5.19 0.59
16 4 -5 5.64 0.66
16 -4 -4 1.29 0.36
16 -4 -4 1.30 0.37
16 4 -3 12.68 0.90
16 4 -3 11.08 0.79
16 4 -2 1.51 0.32
16 4 -1 0.67 0.22
16 -5 -8 0.08 0.26
16 -5 -7 32.02 1.52
16 -5 -7 31.65 1.47
16 -5 -7 34.28 1.51
16 5 -7 33.35 1.42
16 -5 -6 0.04 0.26
16 5 -6 -0.15 0.31
16 -5 -6 0.14 0.23
16 -5 -5 2.88 0.42
16 5 -5 3.54 0.50
16 5 -4 54.58 2.17
16 -5 -4 54.78 2.25
16 5 -4 56.43 2.28
16 5 -3 5.88 0.53
16 5 -2 40.27 1.63
16 -6 -7 20.56 0.99
16 -6 -6 0.52 0.23
16 -6 -5 7.94 0.60
16 -6 -5 6.94 0.55
16 -6 -4 23.72 1.15
16 6 -4 24.58 1.12
16 6 -3 34.06 1.39
17 0 -8 11.84 0.73
17 0 -8 12.54 0.79
17 0 -7 -0.33 0.46
17 0 -7 -0.11 0.27
17 0 -7 0.12 0.23
17 0 -6 0.28 0.48
17 0 -6 0.41 0.31
17 0 -6 0.20 0.28
17 0 -5 -0.02 0.27
17 0 -5 -0.10 0.50
17 0 -5 -0.20 0.32
17 0 -5 -0.13 0.30
17 0 -4 0.60 0.49
17 0 -4 0.08 0.29
17 0 -3 0.07 0.25
17 -1 -8 3.63 0.40
17 1 -8 3.09 0.39
17 1 -8 2.77 0.41
17 -1 -8 3.39 0.43
17 1 -7 0.17 0.26
17 1 -7 -0.61 0.51
17 1 -7 0.02 0.28
17 -1 -7 0.11 0.28
17 -1 -7 0.02 0.24
17 -1 -6 1.20 0.35
17 1 -6 0.74 0.34
17 -1 -6 1.16 0.38
17 1 -6 1.35 0.33
17 -1 -6 1.46 0.36
17 1 -5 12.20 1.00
17 1 -5 11.68 0.82
17 1 -5 13.16 0.84
17 -1 -5 13.60 0.88
17 1 -4 27.79 1.64
17 1 -4 44.18 1.68
17 1 -3 16.32 1.04
17 1 -3 18.74 0.98
17 -2 -8 9.23 0.59
17 2 -7 14.97 0.85
17 -2 -7 14.24 0.83
17 2 -7 10.52 0.87
17 -2 -7 10.16 0.85
17 2 -7 14.96 0.86
17 -2 -7 15.33 0.87
17 -2 -7 15.65 0.87
17 2 -6 0.06 0.43
17 -2 -6 0.04 0.44
17 2 -6 0.12 0.26
17 -2 -6 0.10 0.25
17 -2 -6 0.22 0.29
17 2 -5 0.04 0.45
17 -2 -5 0.52 0.45
17 2 -5 0.90 0.27
17 -2 -4 4.14 0.61
17 2 -4 3.77 0.58
17 2 -4 5.21 0.49
17 2 -4 5.61 0.50
17 -2 -3 5.59 0.47
17 3 -7 55.10 1.90
17 -3 -7 43.62 1.81
17 3 -6 0.43 0.26
17 -3 -5 16.70 0.94
17 -3 -5 17.81 0.94
17 -3 -4 3.08 0.36
17 3 -4 2.97 0.38
17 -4 -6 1.18 0.22
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 311
_shelx_res_file
;
TITL rev-(III) in P2(1)/c
shelx.res
created by SHELXL-2018/3 at 14:58:24 on 31-May-2023
CELL 1.54184 13.8738 12.5946 11.3013 90.000 112.505 90.000
ZERR 4.00 0.0002 0.0002 0.0001 0.000 0.001 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H CL N O
UNIT 76 80 8 8 4
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 0.180 0.200 0.240
ACTA
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.083100 0.400800
FVAR 0.35080
C1 1 0.203239 0.348823 0.226929 11.00000 0.02115 0.01797 =
0.01753 0.00083 0.00809 0.00141
C2 1 0.149016 0.303518 0.112455 11.00000 0.02273 0.01777 =
0.01908 0.00015 0.00701 -0.00033
C3 1 0.199344 0.465199 0.248588 11.00000 0.02019 0.01677 =
0.01387 0.00022 0.00416 0.00118
C4 1 0.134117 0.505009 0.306197 11.00000 0.02002 0.01929 =
0.01684 0.00085 0.00637 -0.00188
AFIX 43
H4 2 0.093607 0.457391 0.333412 11.00000 -1.20000
AFIX 0
C5 1 0.127696 0.613490 0.324249 11.00000 0.01921 0.02065 =
0.01682 -0.00023 0.00722 0.00038
AFIX 43
H5 2 0.081387 0.638876 0.361713 11.00000 -1.20000
AFIX 0
C6 1 0.187721 0.685983 0.288598 11.00000 0.01884 0.01667 =
0.01293 0.00024 0.00337 0.00017
C7 1 0.255136 0.644526 0.234540 11.00000 0.02373 0.01999 =
0.02267 0.00085 0.01158 -0.00279
AFIX 43
H7 2 0.298483 0.691647 0.211415 11.00000 -1.20000
AFIX 0
C8 1 0.260401 0.536612 0.213813 11.00000 0.02400 0.02171 =
0.02193 0.00078 0.01257 0.00167
AFIX 43
H8 2 0.306116 0.511166 0.175511 11.00000 -1.20000
AFIX 0
C9 1 0.181183 0.806546 0.304983 11.00000 0.02532 0.01560 =
0.01926 -0.00066 0.00706 -0.00086
C10 1 0.099744 0.835688 0.359698 11.00000 0.03182 0.01846 =
0.03155 -0.00150 0.01371 0.00417
AFIX 137
H10A 2 0.030833 0.811599 0.301035 11.00000 -1.50000
H10B 2 0.098759 0.912885 0.370051 11.00000 -1.50000
H10C 2 0.117338 0.801296 0.443148 11.00000 -1.50000
AFIX 0
C11 1 0.287729 0.848916 0.396140 11.00000 0.02927 0.02249 =
0.03010 -0.00639 0.00835 -0.00555
AFIX 137
H11A 2 0.305696 0.817148 0.481074 11.00000 -1.50000
H11B 2 0.284263 0.926299 0.402705 11.00000 -1.50000
H11C 2 0.341121 0.830301 0.362727 11.00000 -1.50000
AFIX 0
C12 1 0.151391 0.860563 0.173592 11.00000 0.04567 0.01922 =
0.02304 0.00308 0.01140 0.00050
AFIX 137
H12A 2 0.205161 0.845923 0.139406 11.00000 -1.50000
H12B 2 0.145827 0.937393 0.183169 11.00000 -1.50000
H12C 2 0.084214 0.832769 0.114538 11.00000 -1.50000
AFIX 0
C13 1 0.374383 0.249145 0.525615 11.00000 0.02042 0.01716 =
0.01708 0.00102 0.00648 -0.00024
C14 1 0.390416 0.142606 0.501818 11.00000 0.02194 0.01823 =
0.01792 -0.00200 0.00788 -0.00177
AFIX 43
H14 2 0.360543 0.115106 0.417218 11.00000 -1.20000
AFIX 0
C15 1 0.449609 0.077994 0.601498 11.00000 0.02271 0.01573 =
0.02019 -0.00049 0.00732 -0.00008
AFIX 43
H15 2 0.461097 0.006053 0.585247 11.00000 -1.20000
AFIX 0
C16 1 0.493110 0.117852 0.727094 11.00000 0.01806 0.01799 =
0.01849 0.00300 0.00561 0.00027
C17 1 0.478383 0.223860 0.751093 11.00000 0.02179 0.01929 =
0.01693 -0.00123 0.00539 -0.00103
AFIX 43
H17 2 0.508107 0.251380 0.835695 11.00000 -1.20000
AFIX 0
C18 1 0.419642 0.288906 0.649703 11.00000 0.02415 0.01647 =
0.01976 -0.00092 0.00689 -0.00006
AFIX 43
H18 2 0.410262 0.361533 0.665345 11.00000 -1.20000
AFIX 0
C19 1 0.592494 0.081546 0.947804 11.00000 0.03257 0.02378 =
0.01832 0.00184 0.00091 0.00411
AFIX 137
H19A 2 0.641917 0.139312 0.955751 11.00000 -1.50000
H19B 2 0.629032 0.022336 1.003028 11.00000 -1.50000
H19C 2 0.536817 0.107057 0.973833 11.00000 -1.50000
AFIX 0
CL1 3 0.074885 0.375104 -0.019988 11.00000 0.03074 0.02394 =
0.01655 0.00222 0.00291 0.00034
CL2 3 0.145904 0.168755 0.086793 11.00000 0.03061 0.01732 =
0.02249 -0.00440 0.00626 -0.00119
N1 4 0.261510 0.277609 0.324406 11.00000 0.02190 0.01787 =
0.01684 0.00035 0.00588 0.00099
N2 4 0.314341 0.322006 0.429892 11.00000 0.02252 0.01783 =
0.01701 0.00042 0.00642 0.00101
O1 5 0.548290 0.046417 0.817601 11.00000 0.03007 0.01869 =
0.01904 0.00189 0.00272 0.00388
HKLF 4
REM rev-(III) in P2(1)/c
REM wR2 = 0.1179, GooF = S = 1.058, Restrained GooF = 1.058 for all data
REM R1 = 0.0429 for 3603 Fo > 4sig(Fo) and 0.0447 for all 3843 data
REM 221 parameters refined using 0 restraints
END
WGHT 0.0831 0.4008
REM Highest difference peak 0.531, deepest hole -0.327, 1-sigma level 0.087
Q1 1 0.1549 0.2379 0.1011 11.00000 0.05 0.53
Q2 1 0.0638 0.1654 0.0264 11.00000 0.05 0.52
Q3 1 0.2222 0.1619 0.1356 11.00000 0.05 0.52
;
_shelx_res_checksum 3167
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
C C1 0.20324(11) 0.34882(11) 0.22693(13) 0.0187(3) Uani d 1 . .
C C2 0.14902(11) 0.30352(11) 0.11245(13) 0.0202(3) Uani d 1 . .
C C3 0.19934(10) 0.46520(11) 0.24859(12) 0.0176(3) Uani d 1 . .
C C4 0.13412(10) 0.50501(11) 0.30620(13) 0.0189(3) Uani d 1 . .
H H4 0.093607 0.457391 0.333412 0.023 Uiso calc 1 . .
C C5 0.12770(10) 0.61349(11) 0.32425(13) 0.0188(3) Uani d 1 . .
H H5 0.081387 0.638876 0.361713 0.023 Uiso calc 1 . .
C C6 0.18772(10) 0.68598(11) 0.28860(12) 0.0170(3) Uani d 1 . .
C C7 0.25514(11) 0.64453(12) 0.23454(14) 0.0213(3) Uani d 1 . .
H H7 0.298483 0.691647 0.211415 0.026 Uiso calc 1 . .
C C8 0.26040(11) 0.53661(12) 0.21381(13) 0.0214(3) Uani d 1 . .
H H8 0.306116 0.511166 0.175511 0.026 Uiso calc 1 . .
C C9 0.18118(11) 0.80655(11) 0.30498(13) 0.0205(3) Uani d 1 . .
C C10 0.09974(13) 0.83569(12) 0.35970(16) 0.0268(3) Uani d 1 . .
H H10A 0.030833 0.811599 0.301035 0.040 Uiso calc 1 . .
H H10B 0.098759 0.912885 0.370051 0.040 Uiso calc 1 . .
H H10C 0.117338 0.801296 0.443148 0.040 Uiso calc 1 . .
C C11 0.28773(13) 0.84892(13) 0.39614(16) 0.0282(3) Uani d 1 . .
H H11A 0.305696 0.817148 0.481074 0.042 Uiso calc 1 . .
H H11B 0.284263 0.926299 0.402705 0.042 Uiso calc 1 . .
H H11C 0.341121 0.830301 0.362727 0.042 Uiso calc 1 . .
C C12 0.15139(14) 0.86056(13) 0.17359(15) 0.0298(3) Uani d 1 . .
H H12A 0.205161 0.845923 0.139406 0.045 Uiso calc 1 . .
H H12B 0.145827 0.937393 0.183169 0.045 Uiso calc 1 . .
H H12C 0.084214 0.832769 0.114538 0.045 Uiso calc 1 . .
C C13 0.37438(10) 0.24915(11) 0.52562(13) 0.0184(3) Uani d 1 . .
C C14 0.39042(11) 0.14261(11) 0.50182(13) 0.0193(3) Uani d 1 . .
H H14 0.360543 0.115106 0.417218 0.023 Uiso calc 1 . .
C C15 0.44961(11) 0.07799(11) 0.60150(13) 0.0198(3) Uani d 1 . .
H H15 0.461097 0.006053 0.585247 0.024 Uiso calc 1 . .
C C16 0.49311(10) 0.11785(11) 0.72709(13) 0.0186(3) Uani d 1 . .
C C17 0.47838(11) 0.22386(11) 0.75109(13) 0.0199(3) Uani d 1 . .
H H17 0.508107 0.251380 0.835695 0.024 Uiso calc 1 . .
C C18 0.41964(11) 0.28891(11) 0.64970(13) 0.0206(3) Uani d 1 . .
H H18 0.410262 0.361533 0.665345 0.025 Uiso calc 1 . .
C C19 0.59249(13) 0.08155(13) 0.94780(14) 0.0275(3) Uani d 1 . .
H H19A 0.641917 0.139312 0.955751 0.041 Uiso calc 1 . .
H H19B 0.629032 0.022336 1.003028 0.041 Uiso calc 1 . .
H H19C 0.536817 0.107057 0.973833 0.041 Uiso calc 1 . .
Cl Cl1 0.07489(3) 0.37510(3) -0.01999(3) 0.02558(13) Uani d 1 . .
Cl Cl2 0.14590(3) 0.16875(3) 0.08679(3) 0.02464(13) Uani d 1 . .
N N1 0.26151(9) 0.27761(9) 0.32441(11) 0.0193(2) Uani d 1 . .
N N2 0.31434(9) 0.32201(9) 0.42989(11) 0.0195(2) Uani d 1 . .
O O1 0.54829(8) 0.04642(8) 0.81760(10) 0.0246(2) 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 0.0212(6) 0.0180(6) 0.0175(6) 0.0014(5) 0.0081(5) 0.0008(5)
C2 0.0227(7) 0.0178(6) 0.0191(6) -0.0003(5) 0.0070(5) 0.0001(5)
C3 0.0202(6) 0.0168(6) 0.0139(6) 0.0012(5) 0.0042(5) 0.0002(5)
C4 0.0200(6) 0.0193(7) 0.0168(6) -0.0019(5) 0.0064(5) 0.0009(5)
C5 0.0192(6) 0.0207(7) 0.0168(6) 0.0004(5) 0.0072(5) -0.0002(5)
C6 0.0188(6) 0.0167(6) 0.0129(6) 0.0002(5) 0.0034(5) 0.0002(5)
C7 0.0237(7) 0.0200(7) 0.0227(7) -0.0028(5) 0.0116(6) 0.0008(5)
C8 0.0240(7) 0.0217(7) 0.0219(6) 0.0017(5) 0.0126(5) 0.0008(5)
C9 0.0253(7) 0.0156(6) 0.0193(6) -0.0009(5) 0.0071(5) -0.0007(5)
C10 0.0318(8) 0.0185(7) 0.0316(8) 0.0042(6) 0.0137(6) -0.0015(6)
C11 0.0293(8) 0.0225(7) 0.0301(8) -0.0055(6) 0.0084(6) -0.0064(6)
C12 0.0457(9) 0.0192(7) 0.0230(7) 0.0005(6) 0.0114(7) 0.0031(6)
C13 0.0204(6) 0.0172(6) 0.0171(6) -0.0002(5) 0.0065(5) 0.0010(5)
C14 0.0219(7) 0.0182(6) 0.0179(6) -0.0018(5) 0.0079(5) -0.0020(5)
C15 0.0227(6) 0.0157(6) 0.0202(6) -0.0001(5) 0.0073(5) -0.0005(5)
C16 0.0181(6) 0.0180(7) 0.0185(6) 0.0003(5) 0.0056(5) 0.0030(5)
C17 0.0218(6) 0.0193(7) 0.0169(6) -0.0010(5) 0.0054(5) -0.0012(5)
C18 0.0242(7) 0.0165(6) 0.0198(6) -0.0001(5) 0.0069(5) -0.0009(5)
C19 0.0326(8) 0.0238(7) 0.0183(7) 0.0041(6) 0.0009(6) 0.0018(5)
Cl1 0.0307(2) 0.0239(2) 0.01655(19) 0.00034(12) 0.00291(15) 0.00222(11)
Cl2 0.0306(2) 0.0173(2) 0.0225(2) -0.00119(12) 0.00626(15) -0.00440(11)
N1 0.0219(6) 0.0179(6) 0.0168(5) 0.0010(4) 0.0059(4) 0.0004(4)
N2 0.0225(6) 0.0178(6) 0.0170(5) 0.0010(4) 0.0064(5) 0.0004(4)
O1 0.0301(5) 0.0187(5) 0.0190(5) 0.0039(4) 0.0027(4) 0.0019(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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 . . 114.99(12) ?
C2 C1 C3 . . 122.10(13) ?
N1 C1 C3 . . 122.89(12) ?
C1 C2 Cl1 . . 122.91(11) ?
C1 C2 Cl2 . . 123.23(11) ?
Cl1 C2 Cl2 . . 113.85(8) ?
C8 C3 C4 . . 118.26(13) ?
C8 C3 C1 . . 121.67(12) ?
C4 C3 C1 . . 120.07(12) ?
C5 C4 C3 . . 120.77(12) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C6 . . 121.48(12) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C5 C6 C7 . . 117.03(13) ?
C5 C6 C9 . . 122.86(12) ?
C7 C6 C9 . . 120.10(12) ?
C8 C7 C6 . . 121.80(13) ?
C8 C7 H7 . . 119.1 ?
C6 C7 H7 . . 119.1 ?
C7 C8 C3 . . 120.60(13) ?
C7 C8 H8 . . 119.7 ?
C3 C8 H8 . . 119.7 ?
C10 C9 C6 . . 111.93(12) ?
C10 C9 C11 . . 108.42(12) ?
C6 C9 C11 . . 109.73(12) ?
C10 C9 C12 . . 108.52(13) ?
C6 C9 C12 . . 109.09(11) ?
C11 C9 C12 . . 109.10(13) ?
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 . . 119.59(13) ?
C18 C13 N2 . . 116.23(12) ?
C14 C13 N2 . . 124.19(12) ?
C15 C14 C13 . . 119.80(13) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.40(13) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
O1 C16 C17 . . 124.82(13) ?
O1 C16 C15 . . 115.13(12) ?
C17 C16 C15 . . 120.05(12) ?
C18 C17 C16 . . 119.19(12) ?
C18 C17 H17 . . 120.4 ?
C16 C17 H17 . . 120.4 ?
C17 C18 C13 . . 120.95(13) ?
C17 C18 H18 . . 119.5 ?
C13 C18 H18 . . 119.5 ?
O1 C19 H19A . . 109.5 ?
O1 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
O1 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N2 N1 C1 . . 114.00(12) ?
N1 N2 C13 . . 113.04(11) ?
C16 O1 C19 . . 117.79(11) ?
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 . 1.349(2) ?
C1 N1 . 1.4106(18) ?
C1 C3 . 1.4904(19) ?
C2 Cl1 . 1.7125(14) ?
C2 Cl2 . 1.7196(15) ?
C3 C8 . 1.3913(19) ?
C3 C4 . 1.3947(19) ?
C4 C5 . 1.389(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.3951(19) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.3993(19) ?
C6 C9 . 1.5366(19) ?
C7 C8 . 1.386(2) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C9 C10 . 1.526(2) ?
C9 C11 . 1.538(2) ?
C9 C12 . 1.539(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 . 1.3920(19) ?
C13 C14 . 1.4029(19) ?
C13 N2 . 1.4200(18) ?
C14 C15 . 1.377(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.405(2) ?
C15 H15 . 0.9500 ?
C16 O1 . 1.3573(17) ?
C16 C17 . 1.393(2) ?
C17 C18 . 1.3905(19) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 O1 . 1.4305(18) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
N1 N2 . 1.2658(17) ?
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
C18 H18 O1 2_656 0.95 2.39 3.2753(17) 155 yes
C19 H19B Cg1 2_646 0.98 2.87 3.4276(17) 117 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 . . . . -178.80(10) ?
C3 C1 C2 Cl1 . . . . 2.57(19) ?
N1 C1 C2 Cl2 . . . . 2.48(18) ?
C3 C1 C2 Cl2 . . . . -176.14(10) ?
C2 C1 C3 C8 . . . . -82.01(18) ?
N1 C1 C3 C8 . . . . 99.47(16) ?
C2 C1 C3 C4 . . . . 98.64(16) ?
N1 C1 C3 C4 . . . . -79.88(17) ?
C8 C3 C4 C5 . . . . 2.2(2) ?
C1 C3 C4 C5 . . . . -178.43(12) ?
C3 C4 C5 C6 . . . . -1.6(2) ?
C4 C5 C6 C7 . . . . -0.37(19) ?
C4 C5 C6 C9 . . . . 178.89(12) ?
C5 C6 C7 C8 . . . . 1.7(2) ?
C9 C6 C7 C8 . . . . -177.56(13) ?
C6 C7 C8 C3 . . . . -1.1(2) ?
C4 C3 C8 C7 . . . . -0.9(2) ?
C1 C3 C8 C7 . . . . 179.78(13) ?
C5 C6 C9 C10 . . . . -1.92(18) ?
C7 C6 C9 C10 . . . . 177.32(13) ?
C5 C6 C9 C11 . . . . 118.51(14) ?
C7 C6 C9 C11 . . . . -62.26(17) ?
C5 C6 C9 C12 . . . . -122.02(15) ?
C7 C6 C9 C12 . . . . 57.21(17) ?
C18 C13 C14 C15 . . . . 0.8(2) ?
N2 C13 C14 C15 . . . . -179.66(12) ?
C13 C14 C15 C16 . . . . 0.7(2) ?
C14 C15 C16 O1 . . . . 178.87(12) ?
C14 C15 C16 C17 . . . . -1.4(2) ?
O1 C16 C17 C18 . . . . -179.72(13) ?
C15 C16 C17 C18 . . . . 0.5(2) ?
C16 C17 C18 C13 . . . . 1.0(2) ?
C14 C13 C18 C17 . . . . -1.7(2) ?
N2 C13 C18 C17 . . . . 178.79(12) ?
C2 C1 N1 N2 . . . . 177.92(12) ?
C3 C1 N1 N2 . . . . -3.46(18) ?
C1 N1 N2 C13 . . . . -178.51(11) ?
C18 C13 N2 N1 . . . . -168.92(12) ?
C14 C13 N2 N1 . . . . 11.54(18) ?
C17 C16 O1 C19 . . . . 1.7(2) ?
C15 C16 O1 C19 . . . . -178.58(13) ?
_cod_database_fobs_code 2022792