#------------------------------------------------------------------------------
#$Date: 2024-12-07 18:12:56 +0100 (Sat, 07 Dec 2024) $
#$Revision: 296789 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023288.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_2023288
loop_
_publ_author_name
'Vassilyeva, Olga Yu.'
'Buvaylo, Elena A.'
'Kokozay, Vladimir N.'
'Goreshnik, Evgeny A.'
_publ_section_title
;
Triclinic polymorph of
bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium]
tetrachloridocadmium(II)
;
_journal_coeditor_code EJ2007
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1125
_journal_page_last 1129
_journal_paper_doi 10.1107/S2056989024009654
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '(C13 H12 N3)2 [Cd Cl4]'
_chemical_formula_moiety '2(C13 H12 N3 +), Cd Cl4 2-'
_chemical_formula_sum 'C26 H24 Cd Cl4 N6'
_chemical_formula_weight 674.71
_chemical_name_systematic
;
Bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium]
tetrachloridocadmium(II)
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 78.734(3)
_cell_angle_beta 81.153(3)
_cell_angle_gamma 77.708(3)
_cell_formula_units_Z 2
_cell_length_a 9.6288(3)
_cell_length_b 11.5103(4)
_cell_length_c 13.0302(5)
_cell_measurement_reflns_used 12802
_cell_measurement_temperature 149.99(10)
_cell_measurement_theta_max 28.4600
_cell_measurement_theta_min 2.5240
_cell_volume 1374.33(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 149.99(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0498
_diffrn_reflns_av_unetI/netI 0.0482
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 23842
_diffrn_reflns_theta_full 26.000
_diffrn_reflns_theta_max 28.865
_diffrn_reflns_theta_min 2.226
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.211
_exptl_absorpt_correction_T_max 0.852
_exptl_absorpt_correction_T_min 0.713
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.630
_exptl_crystal_description irregular
_exptl_crystal_F_000 676
_exptl_crystal_size_max 0.435
_exptl_crystal_size_mid 0.268
_exptl_crystal_size_min 0.201
_refine_diff_density_max 0.667
_refine_diff_density_min -0.541
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.092
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 336
_refine_ls_number_reflns 6206
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.092
_refine_ls_R_factor_all 0.0438
_refine_ls_R_factor_gt 0.0313
_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^)+(0.0175P)^2^+0.5190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0589
_refine_ls_wR_factor_ref 0.0649
_reflns_number_gt 5235
_reflns_number_total 6206
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ej2007.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023288.cif.'
_cod_database_code 2023288
_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 0.618
_shelx_estimated_absorpt_t_max 0.794
_shelx_hkl_file
;
-13 -5 -3 49.86 15.96
-12 -7 -7 186.00 25.96
-12 -7 -6 35.53 10.95
-12 -7 -5 325.17 32.86
-12 -6 -7 -7.01 7.40
-12 -6 -6 156.62 23.92
-12 -6 -5 9.99 6.71
-12 -6 -4 186.11 25.14
-12 -6 -3 89.99 17.82
-12 -6 -2 47.31 12.85
-12 -5 -7 18.87 10.13
-12 -5 -6 0.08 3.57
-12 -5 -5 88.48 18.46
-12 -5 -4 8.01 6.64
-12 -5 -3 124.33 21.41
-12 -5 -2 59.56 13.55
-12 -5 -1 53.88 13.46
-12 -5 0 52.38 14.25
-12 -5 1 113.17 19.18
-12 -4 -6 125.17 22.89
-12 -4 -5 -2.55 5.68
-12 -4 -4 85.50 18.20
-12 -4 -3 38.52 12.89
-12 -4 -2 10.88 7.75
-12 -4 -1 -13.45 7.72
-12 -4 0 78.69 17.40
-12 -4 1 -28.99 10.72
-12 -4 2 133.12 23.40
-12 -4 3 64.21 15.14
-12 -3 -5 88.17 18.93
-12 -3 -4 -0.04 4.24
-12 -3 -3 1.96 5.89
-12 -3 -2 -3.25 6.05
-12 -3 -1 11.04 9.48
-12 -3 0 0.08 6.71
-12 -3 1 107.48 20.19
-12 -3 2 -1.11 3.10
-12 -3 3 27.02 10.88
-12 -3 4 29.86 13.20
-12 -2 -4 31.16 12.32
-12 -2 -3 -5.68 7.83
-12 -2 -2 51.29 14.58
-12 -2 -1 17.29 9.76
-12 -2 0 58.58 15.97
-12 -2 1 10.24 7.71
-12 -2 2 93.30 20.53
-12 -2 3 8.02 7.39
-11 -8 -5 64.36 14.05
-11 -7 -7 26.47 10.20
-11 -7 -6 161.73 22.33
-11 -7 -5 5.79 4.91
-11 -7 -4 71.56 13.55
-11 -7 -3 34.97 11.04
-11 -7 -2 169.49 21.17
-11 -6 -8 32.54 11.88
-11 -6 -7 -2.04 5.49
-11 -6 -6 96.15 16.97
-11 -6 -5 -9.06 6.11
-11 -6 -4 237.45 26.94
-11 -6 -3 180.65 22.93
-11 -6 -2 -1.51 5.42
-11 -6 -1 306.01 29.58
-11 -6 0 4.97 5.43
-11 -6 1 16.44 7.40
-11 -5 -9 25.09 10.02
-11 -5 -8 7.73 8.84
-11 -5 -7 14.51 9.55
-11 -5 -6 43.39 13.06
-11 -5 -5 126.38 20.15
-11 -5 -4 6.30 6.87
-11 -5 -3 77.75 16.37
-11 -5 -2 199.09 24.59
-11 -5 -1 15.94 7.54
-11 -5 0 185.88 24.23
-11 -5 1 14.32 7.78
-11 -5 2 5.85 6.24
-11 -5 3 12.47 8.93
-11 -4 -9 -1.44 4.65
-11 -4 -8 58.54 14.99
-11 -4 -7 7.15 7.57
-11 -4 -6 61.57 15.71
-11 -4 -5 29.85 11.20
-11 -4 -4 61.85 14.68
-11 -4 -3 13.40 6.94
-11 -4 -2 124.11 20.75
-11 -4 -1 -6.10 5.96
-11 -4 0 111.07 20.02
-11 -4 1 36.50 11.75
-11 -4 2 15.58 8.91
-11 -4 3 141.68 22.26
-11 -4 4 17.74 8.60
-11 -4 5 49.70 13.87
-11 -3 -8 109.36 21.94
-11 -3 -7 277.24 33.03
-11 -3 -6 85.49 17.87
-11 -3 -5 212.74 28.32
-11 -3 -4 0.40 5.10
-11 -3 -3 21.55 8.77
-11 -3 -2 0.21 4.99
-11 -3 -1 25.81 10.50
-11 -3 0 33.49 11.69
-11 -3 1 189.66 26.47
-11 -3 2 16.54 8.12
-11 -3 3 95.42 18.79
-11 -3 4 190.29 26.48
-11 -3 5 15.78 8.22
-11 -3 6 58.52 15.51
-11 -2 -7 220.73 29.92
-11 -2 -6 472.47 44.32
-11 -2 -5 1.15 6.41
-11 -2 -4 185.57 27.07
-11 -2 -3 -0.30 3.45
-11 -2 -2 28.59 11.29
-11 -2 -1 16.92 10.21
-11 -2 0 132.47 22.68
-11 -2 1 8.92 7.17
-11 -2 2 26.87 11.03
-11 -2 3 -3.12 6.46
-11 -2 4 79.10 17.60
-11 -2 5 -4.93 6.95
-11 -2 6 116.19 21.95
-11 -1 -7 104.76 20.79
-11 -1 -6 402.05 41.46
-11 -1 -5 86.99 19.05
-11 -1 -4 84.93 18.62
-11 -1 -3 185.70 27.53
-11 -1 -2 13.49 8.68
-11 -1 -1 177.24 26.77
-11 -1 0 80.34 19.10
-11 -1 1 232.62 30.47
-11 -1 2 7.95 8.04
-11 -1 3 23.29 10.92
-11 -1 4 -4.68 7.27
-11 -1 5 -5.80 6.32
-11 0 -5 59.02 17.23
-11 0 -4 58.82 16.35
-11 0 -3 98.39 20.32
-11 0 -2 94.14 21.02
-11 0 -1 150.62 25.24
-11 0 0 433.40 43.55
-11 0 1 7.02 7.55
-11 0 2 212.14 30.52
-11 0 3 4.00 5.33
-11 0 4 101.58 22.07
-11 1 -4 4.40 7.55
-11 1 -3 3.34 7.32
-11 1 -2 133.56 24.66
-11 1 -1 164.41 27.04
-11 1 0 145.17 25.04
-11 1 1 273.44 35.57
-11 1 2 23.70 11.78
-10 -11 -3 79.99 15.54
-10 -11 -2 16.61 7.98
-10 -11 -1 2.19 4.68
-10 -11 0 125.74 20.15
-10 -11 1 -3.23 6.10
-10 -10 -4 -9.25 6.61
-10 -10 -3 113.70 17.74
-10 -10 -2 80.33 15.18
-10 -10 -1 207.50 24.82
-10 -10 0 26.60 8.96
-10 -10 1 130.80 19.39
-10 -10 2 72.90 15.10
-10 -10 3 29.36 9.95
-10 -9 -4 119.65 17.10
-10 -9 -3 42.87 11.02
-10 -9 -2 304.06 27.12
-10 -9 -1 11.76 6.97
-10 -9 0 315.11 28.70
-10 -9 1 88.99 15.65
-10 -9 2 80.36 14.82
-10 -9 3 194.42 23.87
-10 -9 4 67.78 14.01
-10 -8 -5 10.60 5.19
-10 -8 -4 0.44 2.88
-10 -8 -3 59.80 11.15
-10 -8 -3 44.16 9.27
-10 -8 -2 0.41 3.73
-10 -8 -2 -15.91 6.17
-10 -8 -1 252.11 23.41
-10 -8 0 -3.48 3.99
-10 -8 1 291.69 26.26
-10 -8 2 48.22 10.47
-10 -8 3 130.50 18.39
-10 -8 4 138.50 19.39
-10 -8 5 10.93 7.52
-10 -7 -6 207.57 23.63
-10 -7 -5 6.90 5.44
-10 -7 -4 9.84 5.82
-10 -7 -3 27.61 8.71
-10 -7 -3 -7.24 4.01
-10 -7 -2 168.65 19.14
-10 -7 -2 146.31 15.47
-10 -7 -1 12.03 6.37
-10 -7 -1 -9.49 4.44
-10 -7 0 353.42 26.38
-10 -7 0 326.73 27.07
-10 -7 1 25.63 7.96
-10 -7 1 34.10 8.72
-10 -7 2 17.17 5.93
-10 -7 3 -2.57 2.94
-10 -7 4 52.89 11.47
-10 -7 5 40.28 10.32
-10 -6 -8 228.14 26.91
-10 -6 -7 84.91 15.96
-10 -6 -6 54.38 12.89
-10 -6 -5 2.54 4.56
-10 -6 -4 67.40 13.12
-10 -6 -3 140.66 19.04
-10 -6 -2 40.42 10.19
-10 -6 -1 89.93 14.47
-10 -6 0 22.11 7.75
-10 -6 0 2.43 2.83
-10 -6 1 10.64 5.74
-10 -6 1 9.51 4.27
-10 -6 2 33.78 9.01
-10 -6 2 28.29 7.28
-10 -6 3 110.99 15.15
-10 -6 3 102.82 15.73
-10 -6 4 1.78 2.87
-10 -6 5 137.60 18.42
-10 -5 -9 105.73 19.69
-10 -5 -8 -5.00 6.23
-10 -5 -7 219.99 26.32
-10 -5 -6 1.01 5.25
-10 -5 -5 253.44 27.04
-10 -5 -4 5.49 7.46
-10 -5 -3 54.00 12.52
-10 -5 -2 166.64 21.01
-10 -5 -1 86.99 15.21
-10 -5 0 369.28 22.08
-10 -5 0 326.98 30.42
-10 -5 1 7.77 5.91
-10 -5 2 -1.16 4.12
-10 -5 2 4.26 2.52
-10 -5 3 10.58 6.72
-10 -5 3 17.38 5.96
-10 -5 4 27.88 9.26
-10 -5 4 21.98 6.76
-10 -5 5 -3.02 4.07
-10 -5 5 -7.64 5.07
-10 -4 -13 67.86 13.67
-10 -4 -12 238.14 23.62
-10 -4 -11 30.23 8.78
-10 -4 -10 212.51 29.46
-10 -4 -9 27.50 10.12
-10 -4 -8 128.43 21.76
-10 -4 -7 4.34 5.29
-10 -4 -6 217.39 26.39
-10 -4 -5 91.88 17.08
-10 -4 -4 287.24 29.53
-10 -4 -3 33.37 10.54
-10 -4 -2 228.92 25.83
-10 -4 -1 58.72 12.92
-10 -4 0 56.51 13.78
-10 -4 1 14.03 7.21
-10 -4 2 108.38 17.56
-10 -4 3 65.25 13.91
-10 -4 4 1.24 3.00
-10 -4 5 36.89 11.21
-10 -4 6 11.39 6.43
-10 -4 7 29.25 11.47
-10 -3 -12 77.50 13.65
-10 -3 -11 362.67 30.30
-10 -3 -10 -7.52 4.82
-10 -3 -10 -5.34 6.34
-10 -3 -9 113.40 22.00
-10 -3 -9 122.35 16.74
-10 -3 -8 9.47 7.97
-10 -3 -7 218.91 27.76
-10 -3 -6 30.53 11.34
-10 -3 -5 124.82 20.46
-10 -3 -4 1.38 6.35
-10 -3 -4 4.96 2.62
-10 -3 -3 244.16 27.83
-10 -3 -3 279.88 23.86
-10 -3 -2 8.89 7.11
-10 -3 -1 323.37 32.24
-10 -3 0 11.64 7.06
-10 -3 1 153.16 21.73
-10 -3 2 28.32 9.56
-10 -3 3 103.51 18.68
-10 -3 4 255.80 29.58
-10 -3 5 18.63 7.25
-10 -3 6 129.10 21.41
-10 -3 7 10.17 6.37
-10 -3 8 -0.97 7.07
-10 -2 -11 125.98 17.76
-10 -2 -10 82.47 13.90
-10 -2 -9 0.50 4.46
-10 -2 -9 -10.51 8.56
-10 -2 -8 216.98 28.90
-10 -2 -8 232.12 23.26
-10 -2 -7 23.69 10.73
-10 -2 -6 560.91 45.86
-10 -2 -5 3.98 6.36
-10 -2 -4 297.85 32.09
-10 -2 -3 134.28 21.22
-10 -2 -3 151.29 16.28
-10 -2 -2 48.76 13.23
-10 -2 -2 56.71 10.43
-10 -2 -1 20.89 9.90
-10 -2 -1 21.05 7.10
-10 -2 0 249.33 29.19
-10 -2 1 2.24 5.78
-10 -2 2 435.61 39.53
-10 -2 3 44.01 13.23
-10 -2 4 193.88 26.60
-10 -2 5 51.13 13.54
-10 -2 6 7.20 7.10
-10 -2 7 1.85 7.96
-10 -2 8 0.52 2.83
-10 -2 9 29.52 12.03
-10 -1 -10 9.30 7.14
-10 -1 -9 32.70 9.19
-10 -1 -9 43.29 14.62
-10 -1 -8 90.10 14.38
-10 -1 -8 112.62 21.06
-10 -1 -7 160.82 25.43
-10 -1 -7 196.67 21.30
-10 -1 -6 162.02 24.15
-10 -1 -6 146.81 18.49
-10 -1 -5 321.45 34.52
-10 -1 -4 -3.89 6.67
-10 -1 -3 391.40 37.96
-10 -1 -3 445.46 27.50
-10 -1 -2 163.10 24.39
-10 -1 -2 213.50 18.52
-10 -1 -1 80.92 16.99
-10 -1 -1 93.17 12.96
-10 -1 0 18.17 8.90
-10 -1 0 38.40 8.36
-10 -1 1 75.31 16.44
-10 -1 2 26.46 11.03
-10 -1 3 192.96 26.97
-10 -1 4 201.87 27.92
-10 -1 5 103.60 20.32
-10 -1 6 175.59 26.87
-10 -1 7 121.22 23.34
-10 -1 8 9.23 9.39
-10 0 -9 -1.23 3.48
-10 0 -8 30.36 12.79
-10 0 -8 10.17 5.86
-10 0 -7 86.12 19.28
-10 0 -7 77.38 13.86
-10 0 -6 83.56 18.29
-10 0 -6 93.02 14.62
-10 0 -5 74.06 18.01
-10 0 -5 79.04 13.81
-10 0 -4 103.91 19.87
-10 0 -3 -6.17 7.10
-10 0 -2 284.91 33.07
-10 0 -1 2.53 3.74
-10 0 -1 3.16 6.19
-10 0 0 374.81 27.32
-10 0 0 351.48 36.74
-10 0 1 95.58 19.11
-10 0 2 237.11 30.36
-10 0 3 50.08 14.80
-10 0 4 152.22 24.88
-10 0 5 0.59 6.03
-10 0 6 136.84 23.96
-10 0 7 20.37 10.07
-10 1 -8 159.60 20.64
-10 1 -7 -2.85 8.01
-10 1 -7 -3.60 4.78
-10 1 -6 133.22 23.75
-10 1 -6 133.07 18.01
-10 1 -5 25.15 11.03
-10 1 -5 41.32 10.27
-10 1 -4 0.92 8.79
-10 1 -3 7.43 7.70
-10 1 -2 37.85 13.61
-10 1 -1 192.83 27.55
-10 1 0 62.16 16.40
-10 1 1 282.42 34.12
-10 1 2 18.35 9.16
-10 1 3 34.07 12.36
-10 1 4 92.49 20.32
-10 1 5 52.88 16.01
-10 1 6 5.54 10.48
-10 2 -6 61.16 16.37
-10 2 -6 69.03 13.62
-10 2 -5 37.69 12.61
-10 2 -5 26.91 8.80
-10 2 -4 6.98 6.77
-10 2 -4 4.94 5.84
-10 2 -3 16.74 9.50
-10 2 -2 -7.50 7.70
-10 2 -1 137.92 24.28
-10 2 0 63.72 17.29
-10 2 1 75.34 17.74
-10 2 2 266.63 33.81
-10 2 3 22.01 11.00
-10 2 4 94.17 20.15
-10 2 5 1.36 6.50
-10 3 -5 7.34 7.48
-10 3 -5 -3.82 4.59
-10 3 -4 53.40 15.53
-10 3 -4 51.53 12.14
-10 3 -3 5.58 6.39
-10 3 -3 2.88 5.68
-10 3 -2 150.73 25.36
-10 3 -1 53.29 16.67
-10 3 0 21.19 10.74
-10 3 1 28.47 12.20
-10 3 2 -0.73 7.10
-10 3 3 -3.48 7.73
-10 4 -3 272.84 27.75
-10 4 -2 30.87 13.15
-10 4 -1 174.19 27.74
-10 4 0 40.93 16.79
-10 4 1 65.45 18.54
-9 -13 -6 8.25 7.75
-9 -13 -5 -36.54 12.30
-9 -13 -4 132.59 22.43
-9 -12 -8 129.38 21.97
-9 -12 -7 93.79 19.28
-9 -12 -6 94.57 18.51
-9 -12 -5 22.64 9.95
-9 -12 -4 69.11 17.65
-9 -12 -3 1.83 4.35
-9 -12 -2 59.32 15.71
-9 -12 -1 52.73 13.24
-9 -12 0 50.02 13.78
-9 -12 1 60.90 14.87
-9 -11 -7 9.22 5.86
-9 -11 -6 237.57 28.07
-9 -11 -5 186.05 24.31
-9 -11 -4 94.67 17.32
-9 -11 -3 448.78 38.45
-9 -11 -2 2.00 3.47
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10 2 -4 157.73 20.55
10 2 -4 191.06 19.54
10 2 -3 35.21 9.02
10 2 -3 35.85 10.80
10 2 -2 509.11 37.41
10 2 -2 518.03 33.28
10 2 -1 -6.06 4.78
10 2 -1 -1.61 5.86
10 2 0 302.85 28.38
10 2 0 278.36 30.51
10 2 0 287.61 24.17
10 2 1 23.02 10.54
10 2 1 21.92 8.17
10 2 2 59.11 13.97
10 2 3 131.46 20.90
10 2 4 345.69 35.01
10 2 5 -3.92 7.37
10 2 6 594.94 48.19
10 2 7 20.64 9.31
10 2 8 191.10 27.18
10 2 9 0.04 5.49
10 3 -8 22.42 7.63
10 3 -7 6.74 5.68
10 3 -6 128.09 17.81
10 3 -5 15.82 7.48
10 3 -4 285.47 22.57
10 3 -4 252.73 26.03
10 3 -3 107.66 17.16
10 3 -3 118.33 14.09
10 3 -2 29.70 7.21
10 3 -2 37.59 10.82
10 3 -1 149.60 19.80
10 3 -1 140.45 15.16
10 3 0 8.74 5.37
10 3 0 3.19 3.25
10 3 1 359.95 34.53
10 3 1 339.26 30.25
10 3 2 26.63 10.80
10 3 2 34.85 9.99
10 3 3 260.43 29.56
10 3 3 210.87 24.06
10 3 4 0.73 5.32
10 3 4 -4.28 7.30
10 3 4 1.09 2.99
10 3 5 170.97 24.25
10 3 5 174.68 22.21
10 3 6 26.33 11.38
10 3 7 271.98 31.80
10 3 8 -5.20 6.60
10 3 9 135.29 24.43
10 3 10 -1.00 7.39
10 3 11 375.47 34.14
10 3 12 92.19 17.30
10 3 13 145.45 20.91
10 4 -8 -17.75 7.67
10 4 -7 67.48 12.92
10 4 -6 16.45 7.17
10 4 -5 41.29 9.97
10 4 -4 0.99 4.06
10 4 -3 71.49 13.75
10 4 -2 75.33 14.02
10 4 -1 19.32 7.72
10 4 -1 11.14 4.67
10 4 0 57.42 12.47
10 4 0 51.39 8.42
10 4 1 42.30 12.25
10 4 1 70.92 14.03
10 4 1 49.07 8.85
10 4 2 259.78 28.47
10 4 2 243.74 25.93
10 4 3 39.36 11.47
10 4 3 37.28 10.62
10 4 4 293.97 29.33
10 4 4 304.67 31.83
10 4 4 342.83 23.66
10 4 5 116.58 20.52
10 4 5 111.25 18.09
10 4 6 179.24 25.09
10 4 6 228.02 25.13
10 4 7 0.97 6.40
10 4 7 9.16 7.24
10 4 8 141.83 23.00
10 4 8 153.45 20.94
10 4 9 50.07 14.33
10 4 9 44.52 11.86
10 4 10 159.76 25.67
10 4 10 207.04 24.76
10 4 11 22.15 9.30
10 4 12 219.18 26.05
10 4 13 62.00 14.94
10 5 -8 9.26 5.93
10 5 -7 -9.19 4.81
10 5 -6 81.72 14.96
10 5 -5 -14.62 7.09
10 5 -4 29.26 9.31
10 5 -3 -1.22 5.03
10 5 -2 2.65 5.04
10 5 -1 4.22 5.50
10 5 0 369.19 31.93
10 5 1 86.83 15.63
10 5 1 92.39 17.27
10 5 2 207.83 16.38
10 5 2 178.90 21.95
10 5 2 205.20 25.16
10 5 3 51.87 12.85
10 5 3 62.81 13.30
10 5 4 -4.04 7.18
10 5 4 5.05 6.32
10 5 5 282.13 27.74
10 5 5 236.34 27.86
10 5 6 -6.69 7.02
10 5 6 -0.52 4.51
10 5 7 221.50 25.33
10 5 7 249.71 29.72
10 5 8 -0.08 4.98
10 5 8 -6.50 5.89
10 5 9 70.88 13.91
10 5 9 60.90 15.39
10 5 10 -18.47 8.34
10 5 10 21.84 10.80
10 5 11 118.14 19.09
10 5 12 31.16 10.22
10 6 -6 18.97 9.09
10 6 -5 135.09 19.45
10 6 -4 3.35 5.72
10 6 -3 110.90 17.70
10 6 -2 28.26 9.17
10 6 -1 14.09 7.02
10 6 0 36.75 10.97
10 6 1 73.48 14.41
10 6 2 44.32 11.64
10 6 2 45.36 12.02
10 6 3 182.42 22.36
10 6 3 149.40 21.48
10 6 4 50.81 13.08
10 6 4 57.59 12.69
10 6 5 -2.19 4.58
10 6 5 0.88 6.14
10 6 6 54.29 13.94
10 6 6 62.76 13.61
10 6 7 78.94 16.04
10 6 7 78.53 15.22
10 6 8 199.98 23.91
10 6 8 224.60 27.97
10 6 9 3.89 5.68
10 6 9 -3.39 7.21
10 6 10 176.68 22.62
10 6 10 176.47 26.72
10 6 10 181.70 19.99
10 6 11 51.44 12.55
10 6 11 58.46 15.10
10 6 12 45.38 11.95
10 7 -4 79.60 15.27
10 7 -3 7.38 5.52
10 7 -2 28.57 9.41
10 7 -1 30.55 9.87
10 7 0 323.76 30.33
10 7 1 1.81 4.31
10 7 2 171.31 21.98
10 7 2 142.51 20.04
10 7 3 36.90 10.47
10 7 3 40.74 10.86
10 7 4 0.70 3.71
10 7 4 0.84 4.81
10 7 5 2.68 5.33
10 7 5 4.92 5.82
10 7 6 204.17 24.37
10 7 6 178.38 24.38
10 7 7 38.51 12.26
10 7 7 53.00 12.56
10 7 8 105.99 19.01
10 7 8 95.13 16.40
10 7 9 65.44 15.42
10 7 9 57.83 13.46
10 7 9 51.77 12.30
10 7 10 -4.67 5.38
10 7 10 -1.05 4.25
10 7 10 1.24 3.48
10 7 11 77.60 14.70
10 7 11 89.96 19.77
10 7 11 75.95 13.64
10 7 12 12.15 6.24
10 8 -2 53.83 12.44
10 8 -1 319.34 30.83
10 8 0 5.01 5.45
10 8 1 247.91 27.00
10 8 2 15.53 8.08
10 8 3 55.90 13.14
10 8 3 43.37 11.61
10 8 4 2.18 5.62
10 8 4 -0.20 3.86
10 8 5 5.61 5.76
10 8 5 25.09 10.08
10 8 6 7.39 5.78
10 8 6 14.31 7.13
10 8 7 379.75 33.76
10 8 7 336.48 32.93
10 8 8 11.77 6.46
10 8 8 18.33 7.09
10 8 9 169.37 22.23
10 8 9 130.59 21.04
10 8 9 164.17 21.20
10 8 10 86.01 15.80
10 8 10 76.14 16.85
10 8 10 75.58 14.12
10 8 11 12.44 6.75
10 8 11 11.72 8.46
10 8 11 4.69 4.04
10 8 12 77.04 14.35
10 9 2 245.49 26.71
10 9 3 65.07 14.08
10 9 4 162.71 21.44
10 9 4 105.79 16.91
10 9 5 4.31 5.94
10 9 5 13.36 7.77
10 9 6 256.83 28.19
10 9 6 236.72 26.29
10 9 7 -5.61 5.70
10 9 7 5.56 5.34
10 9 8 68.21 14.38
10 9 8 59.91 13.57
10 9 9 0.56 4.42
10 9 9 7.18 4.89
10 9 10 19.13 9.41
10 9 10 30.55 9.50
10 9 10 40.44 11.23
10 9 11 30.94 9.48
10 9 11 13.63 9.36
11 -3 -2 -5.37 7.39
11 -3 -1 -0.15 5.47
11 -3 0 2.20 6.64
11 -2 -5 77.16 14.84
11 -2 -5 58.67 15.35
11 -2 -4 55.08 13.75
11 -2 -3 51.94 13.05
11 -2 -2 61.62 14.30
11 -2 -1 20.82 9.45
11 -2 0 75.00 14.71
11 -1 -6 5.02 5.52
11 -1 -6 24.22 8.88
11 -1 -5 142.21 20.62
11 -1 -5 99.10 16.95
11 -1 -4 -11.97 8.52
11 -1 -4 -3.37 6.12
11 -1 -3 161.79 22.27
11 -1 -2 14.42 7.84
11 -1 -1 196.17 24.13
11 -1 0 163.54 25.84
11 -1 0 190.91 23.91
11 -1 1 193.49 27.72
11 -1 2 108.58 21.75
11 -1 3 16.51 10.43
11 0 -7 65.74 13.63
11 0 -6 46.77 11.79
11 0 -6 31.56 10.16
11 0 -5 -13.01 6.41
11 0 -5 -10.75 6.33
11 0 -4 81.27 14.92
11 0 -4 71.83 14.31
11 0 -3 6.29 5.05
11 0 -3 38.28 10.95
11 0 -2 241.49 26.89
11 0 -2 193.30 23.14
11 0 -1 5.81 6.11
11 0 0 491.67 44.41
11 0 0 450.36 36.68
11 0 1 135.77 23.53
11 0 2 153.84 24.87
11 0 3 96.78 20.40
11 0 4 47.90 15.19
11 0 5 63.18 17.41
11 1 -7 159.89 21.51
11 1 -6 3.96 4.61
11 1 -5 4.15 4.91
11 1 -4 -7.17 4.91
11 1 -4 4.44 5.79
11 1 -3 30.88 8.14
11 1 -3 25.86 8.92
11 1 -2 0.91 4.21
11 1 -2 9.78 6.53
11 1 -1 242.29 27.05
11 1 -1 254.19 25.38
11 1 0 68.71 14.91
11 1 0 48.46 12.27
11 1 0 71.61 17.40
11 1 1 198.24 28.33
11 1 2 18.83 11.41
11 1 3 233.90 31.08
11 1 4 103.44 20.50
11 1 5 106.62 21.03
11 1 6 434.07 43.27
11 2 -7 9.78 6.22
11 2 -6 105.89 16.95
11 2 -5 -4.96 5.32
11 2 -4 101.56 17.02
11 2 -3 1.85 5.67
11 2 -2 58.69 11.21
11 2 -2 50.81 12.09
11 2 -1 18.74 7.01
11 2 -1 28.85 9.55
11 2 0 149.39 21.28
11 2 0 149.45 18.10
11 2 1 6.22 7.48
11 2 1 -4.01 7.37
11 2 1 12.54 6.11
11 2 2 43.32 13.45
11 2 2 36.37 11.04
11 2 3 -10.41 8.91
11 2 4 210.86 29.09
11 2 5 2.06 5.87
11 2 6 549.55 48.92
11 3 -6 59.39 13.32
11 3 -5 2.81 6.10
11 3 -4 214.81 25.01
11 3 -3 89.94 16.24
11 3 -2 2.27 5.89
11 3 -1 198.73 24.15
11 3 0 40.25 11.28
11 3 0 43.98 9.24
11 3 1 -9.73 6.02
11 3 1 8.76 9.59
11 3 1 6.43 4.20
11 3 2 3.25 6.75
11 3 2 4.77 6.82
11 3 3 32.43 9.98
11 3 3 19.62 8.59
11 3 4 21.42 10.63
11 3 4 4.96 5.87
11 3 5 186.98 27.12
11 3 5 190.44 24.26
11 3 6 86.01 19.20
11 3 6 64.77 14.95
11 3 7 273.41 33.99
11 3 7 285.77 30.40
11 3 8 126.78 20.66
11 4 -4 16.43 7.87
11 4 -3 141.22 20.44
11 4 -2 18.66 7.67
11 4 -1 41.70 11.33
11 4 0 155.32 21.73
11 4 1 -24.21 10.76
11 4 1 1.36 4.42
11 4 2 97.58 17.33
11 4 2 114.24 20.55
11 4 3 21.22 9.49
11 4 3 8.13 8.22
11 4 4 48.69 13.72
11 4 4 41.84 12.16
11 4 5 57.84 14.03
11 4 5 53.58 15.17
11 4 6 64.13 14.91
11 4 6 48.88 13.95
11 4 7 7.46 7.94
11 4 7 0.85 5.85
11 4 8 44.89 14.37
11 4 8 52.95 12.86
11 4 9 11.50 8.48
11 5 -3 32.20 9.67
11 5 -2 16.97 7.54
11 5 -1 4.45 4.97
11 5 0 195.00 23.99
11 5 1 -4.67 4.90
11 5 2 187.99 25.61
11 5 2 220.47 25.72
11 5 3 103.50 19.06
11 5 3 111.20 18.21
11 5 4 -7.84 8.06
11 5 4 -1.73 3.89
11 5 5 93.91 18.73
11 5 5 139.68 20.98
11 5 6 57.97 14.03
11 5 6 29.77 10.64
11 5 7 26.03 11.43
11 5 7 14.01 8.06
11 5 8 -9.67 8.03
11 5 8 -3.05 5.67
11 5 9 -11.18 7.05
11 6 0 -25.38 10.35
11 6 1 371.61 33.93
11 6 2 -6.14 7.18
11 6 2 7.20 6.11
11 6 3 153.86 23.04
11 6 3 172.81 22.93
11 6 4 260.77 30.35
11 6 4 251.57 27.96
11 6 5 -7.07 8.52
11 6 5 0.22 7.40
11 6 6 126.97 20.13
11 6 6 101.02 19.48
11 6 7 9.42 8.38
11 6 7 9.72 7.35
11 6 8 8.67 5.72
11 6 8 37.43 11.13
11 6 9 2.60 5.01
11 7 3 34.23 11.29
11 7 3 27.54 10.21
11 7 4 99.91 18.25
11 7 4 71.26 16.19
11 7 5 -12.43 7.71
11 7 5 1.73 6.01
11 7 6 152.80 23.20
11 7 6 157.43 22.23
11 7 7 26.69 10.59
11 7 8 180.25 26.00
11 7 9 93.43 19.58
11 8 3 57.17 14.32
11 8 4 43.73 12.60
11 8 5 49.03 13.14
11 8 6 44.83 12.64
11 8 7 185.77 25.64
11 8 8 17.99 9.17
11 8 9 107.28 20.38
11 9 4 36.74 11.17
11 9 5 28.96 9.70
11 9 6 72.66 15.62
11 9 7 16.19 8.72
11 9 8 142.80 22.01
11 9 9 27.95 11.43
12 -1 -3 13.25 7.50
12 -1 -2 62.99 14.38
12 -1 -1 62.51 14.48
12 -1 0 131.70 21.10
12 -1 1 35.10 11.53
12 0 -2 27.36 9.68
12 0 -1 97.11 16.99
12 0 0 109.30 19.70
12 0 1 187.01 24.65
12 1 0 22.71 8.64
12 1 1 110.39 18.17
12 7 3 109.12 20.37
12 7 4 49.71 14.21
12 8 4 60.85 15.18
12 8 5 43.65 14.11
TITL LV721F in P1
REM P1 (#1 in standard setting)
CELL 0.71073 9.628828 11.510307 13.030231 78.7342 81.1527 77.7084
ZERR 1.00 0.000339 0.000416 0.000463 0.0030 0.0029 0.0030
LATT -1
SFAC C H N Cl Cd
UNIT 48.00 50.00 16.00 8.00 2.00
REM CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
SIZE 0.20 0.27 0.44
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 52262
_shelx_res_file
;
TITL lv721f_a.res in P-1
lv721f.res
created by SHELXL-2016/6 at 12:58:49 on 05-Jul-2024
REM Old TITL LV721F in P1
REM SHELXT solution in P-1
REM R1 0.080, Rweak 0.005, Alpha 0.040, Orientation as input
REM Formula found by SHELXT: C27 N5 Cl4 Cd
CELL 0.71073 9.6288 11.5103 13.0302 78.734 81.153 77.708
ZERR 2 0.0003 0.0004 0.0005 0.003 0.003 0.003
LATT 1
SFAC C H Cd Cl N
UNIT 52 48 2 8 12
EQIV $1 -1+X,+Y,+Z
EQIV $2 1-X,1-Y,1-Z
EQIV $3 1-X,1-Y,2-Z
EQIV $4 -1+X,-1+Y,+Z
EQIV $5 -X,1-Y,1-Z
EQIV $6 +X,-1+Y,+Z
L.S. 14
PLAN 4
SIZE 0.2 0.27 0.44
TEMP -123
CONF
HTAB C3 Cl3_$3
HTAB C4 Cl3_$3
HTAB C5 Cl3
HTAB C7 Cl4_$1
HTAB C8 Cl2_$1
HTAB C12 Cl4_$4
HTAB C17 Cl1_$6
HTAB C17 Cl4_$2
HTAB C18 Cl4_$6
HTAB C19 Cl2
HTAB C20 Cl2
HTAB C23 Cl4_$2
HTAB C24 Cl1_$5
HTAB C26 Cl2_$1
BOND $H
list 4
fmap 2 53
acta 52
MORE -1
REM
REM
REM
WGHT 0.017500 0.519000
FVAR 0.43001
CD1 3 0.551709 0.712307 0.767026 11.00000 0.01851 0.01593 =
0.02228 -0.00489 -0.00489 -0.00275
CL1 4 0.464282 0.716149 0.599765 11.00000 0.04633 0.03217 =
0.02450 -0.00347 -0.01527 -0.00915
CL2 4 0.635223 0.501967 0.843570 11.00000 0.02041 0.01557 =
0.02869 -0.00444 -0.00566 -0.00119
CL3 4 0.374423 0.813590 0.892872 11.00000 0.01885 0.02096 =
0.03503 -0.01223 -0.00182 0.00018
CL4 4 0.733423 0.844247 0.733993 11.00000 0.02275 0.01891 =
0.03935 -0.00403 -0.00478 -0.00747
N1 5 0.281834 0.237328 0.940711 11.00000 0.01562 0.01384 =
0.02162 -0.00372 -0.00456 -0.00199
N2 5 0.122583 0.392785 0.889974 11.00000 0.01416 0.01679 =
0.02546 -0.00794 -0.00585 -0.00085
N3 5 0.146072 0.099365 0.832803 11.00000 0.02219 0.01314 =
0.02135 -0.00364 -0.00265 -0.00418
C1 1 0.154261 0.270362 0.903979 11.00000 0.01530 0.01654 =
0.02029 -0.00626 -0.00191 -0.00310
C2 1 0.234528 0.435388 0.918420 11.00000 0.01758 0.01951 =
0.02551 -0.00974 -0.00534 -0.00413
C3 1 0.332436 0.336096 0.950901 11.00000 0.01753 0.01573 =
0.02602 -0.00401 -0.00753 -0.00529
AFIX 43
H3 2 0.420091 0.335580 0.976096 11.00000 -1.20000
AFIX 0
C4 1 0.359213 0.113491 0.969396 11.00000 0.02477 0.01295 =
0.03306 -0.00114 -0.01011 0.00002
AFIX 137
H4A 2 0.404112 0.081565 0.905313 11.00000 -1.50000
H4B 2 0.292051 0.062933 1.008614 11.00000 -1.50000
H4C 2 0.433169 0.113245 1.013424 11.00000 -1.50000
AFIX 0
C5 1 0.228568 0.561817 0.905254 11.00000 0.02645 0.01808 =
0.02530 -0.00507 -0.00302 -0.00933
AFIX 43
H5 2 0.303810 0.592783 0.923318 11.00000 -1.20000
AFIX 0
C6 1 0.113751 0.636745 0.866565 11.00000 0.03416 0.01435 =
0.03036 -0.00680 -0.00641 -0.00032
AFIX 43
H6 2 0.108142 0.721477 0.857448 11.00000 -1.20000
AFIX 0
C7 1 0.000914 0.591092 0.839177 11.00000 0.02403 0.02203 =
0.02850 -0.00584 -0.00780 0.00533
AFIX 43
H7 2 -0.079016 0.645928 0.812363 11.00000 -1.20000
AFIX 0
C8 1 0.005034 0.472739 0.850383 11.00000 0.01992 0.02550 =
0.03209 -0.00766 -0.01029 -0.00157
AFIX 43
H8 2 -0.071002 0.443354 0.831666 11.00000 -1.20000
AFIX 0
C9 1 0.067922 0.189688 0.879868 11.00000 0.01916 0.01717 =
0.01520 -0.00026 -0.00366 -0.00770
C10 1 -0.078577 0.206079 0.906226 11.00000 0.01942 0.02785 =
0.02499 -0.00914 -0.00126 -0.00698
AFIX 43
H10 2 -0.128823 0.270389 0.941296 11.00000 -1.20000
AFIX 0
C11 1 -0.149858 0.125221 0.879650 11.00000 0.01966 0.03699 =
0.03219 -0.00440 -0.00215 -0.01560
AFIX 43
H11 2 -0.250913 0.134240 0.894811 11.00000 -1.20000
AFIX 0
C12 1 -0.072105 0.031802 0.831031 11.00000 0.03577 0.03012 =
0.03135 -0.00502 -0.00828 -0.02135
AFIX 43
H12 2 -0.118633 -0.024474 0.811981 11.00000 -1.20000
AFIX 0
C13 1 0.074163 0.021325 0.810495 11.00000 0.03556 0.01608 =
0.02423 -0.00587 -0.00542 -0.00821
AFIX 43
H13 2 0.127099 -0.044787 0.778788 11.00000 -1.20000
AFIX 0
N4 5 0.272617 0.084224 0.580311 11.00000 0.02795 0.01673 =
0.02351 -0.00511 -0.00353 -0.00372
N5 5 0.317250 0.238724 0.631739 11.00000 0.02166 0.01527 =
0.01677 -0.00206 0.00084 -0.00335
N6 5 0.012952 0.342484 0.633883 11.00000 0.02573 0.03065 =
0.02414 -0.00259 -0.00056 0.00186
C14 1 0.219719 0.200174 0.588709 11.00000 0.02371 0.02062 =
0.01816 -0.00290 -0.00228 -0.00351
C15 1 0.402162 0.047940 0.617688 11.00000 0.02534 0.01876 =
0.02465 -0.00306 -0.00194 0.00170
AFIX 43
H15 2 0.460532 -0.030079 0.620321 11.00000 -1.20000
AFIX 0
C16 1 0.432907 0.144290 0.650742 11.00000 0.02361 0.01599 =
0.01836 -0.00120 0.00066 -0.00074
C17 1 0.202693 0.002195 0.541045 11.00000 0.04635 0.02324 =
0.03311 -0.00897 -0.01026 -0.00913
AFIX 137
H17A 2 0.214666 0.017799 0.463828 11.00000 -1.50000
H17B 2 0.100473 0.015804 0.567009 11.00000 -1.50000
H17C 2 0.246445 -0.081565 0.566185 11.00000 -1.50000
AFIX 0
C18 1 0.549352 0.164653 0.694578 11.00000 0.02333 0.02661 =
0.02660 -0.00528 -0.00220 -0.00014
AFIX 43
H18 2 0.628307 0.101148 0.709293 11.00000 -1.20000
AFIX 0
C19 1 0.546748 0.275570 0.715217 11.00000 0.02573 0.03180 =
0.02669 -0.00387 -0.00177 -0.01094
AFIX 43
H19 2 0.624016 0.289983 0.745308 11.00000 -1.20000
AFIX 0
C20 1 0.429180 0.371151 0.692272 11.00000 0.03005 0.02112 =
0.02711 -0.00661 0.00312 -0.00897
AFIX 43
H20 2 0.430482 0.449280 0.705267 11.00000 -1.20000
AFIX 0
C21 1 0.316135 0.352721 0.652457 11.00000 0.02585 0.01334 =
0.02357 -0.00283 0.00172 -0.00190
AFIX 43
H21 2 0.237135 0.416540 0.638813 11.00000 -1.20000
AFIX 0
C22 1 0.078422 0.270280 0.564282 11.00000 0.02319 0.01922 =
0.02187 0.00104 -0.00196 -0.00378
C23 1 0.018011 0.260653 0.477013 11.00000 0.03656 0.02997 =
0.02798 -0.00328 -0.00809 -0.00359
AFIX 43
H23 2 0.069903 0.212218 0.427328 11.00000 -1.20000
AFIX 0
C24 1 -0.119252 0.323016 0.463892 11.00000 0.03595 0.04199 =
0.03392 0.00416 -0.01327 -0.00846
AFIX 43
H24 2 -0.164382 0.316423 0.405925 11.00000 -1.20000
AFIX 0
C25 1 -0.189069 0.394200 0.535358 11.00000 0.02297 0.04531 =
0.03311 0.00955 -0.00302 -0.00198
AFIX 43
H25 2 -0.284419 0.436304 0.529123 11.00000 -1.20000
AFIX 0
C26 1 -0.117911 0.403860 0.617415 11.00000 0.02882 0.04289 =
0.02964 -0.00179 0.00334 0.00525
AFIX 43
H26 2 -0.165158 0.457220 0.664470 11.00000 -1.20000
AFIX 0
HKLF 4
REM lv721f_a.res in P-1
REM R1 = 0.0313 for 5235 Fo > 4sig(Fo) and 0.0438 for all 6206 data
REM 336 parameters refined using 0 restraints
END
WGHT 0.0175 0.5190
REM Highest difference peak 0.667, deepest hole -0.541, 1-sigma level 0.090
Q1 1 0.1523 0.5387 0.9807 11.00000 0.05 0.67
Q2 1 -0.0531 0.4452 0.9192 11.00000 0.05 0.60
Q3 1 0.0793 0.3550 0.9470 11.00000 0.05 0.47
Q4 1 0.3469 -0.1379 0.6997 11.00000 0.05 0.43
;
_shelx_res_checksum 91367
_shelxl_version_number 2016/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.55171(2) 0.71231(2) 0.76703(2) 0.01848(6) Uani d 1 . .
Cl Cl1 0.46428(8) 0.71615(6) 0.59977(5) 0.03304(17) Uani d 1 . .
Cl Cl2 0.63522(6) 0.50197(5) 0.84357(5) 0.02149(13) Uani d 1 . .
Cl Cl3 0.37442(6) 0.81359(5) 0.89287(5) 0.02465(14) Uani d 1 . .
Cl Cl4 0.73342(7) 0.84425(5) 0.73399(5) 0.02646(15) Uani d 1 . .
N N1 0.2818(2) 0.23733(16) 0.94071(16) 0.0168(4) Uani d 1 . .
N N2 0.1226(2) 0.39279(17) 0.88997(16) 0.0181(4) Uani d 1 . .
N N3 0.1461(2) 0.09936(16) 0.83280(16) 0.0187(4) Uani d 1 . .
C C1 0.1543(2) 0.2704(2) 0.90398(19) 0.0169(5) Uani d 1 . .
C C2 0.2345(3) 0.4354(2) 0.9184(2) 0.0196(5) Uani d 1 . .
C C3 0.3324(3) 0.3361(2) 0.95090(19) 0.0188(5) Uani d 1 . .
H H3 0.420091 0.335580 0.976096 0.023 Uiso calc 1 . .
C C4 0.3592(3) 0.1135(2) 0.9694(2) 0.0238(6) Uani d 1 . .
H H4A 0.404112 0.081565 0.905313 0.036 Uiso calc 1 . .
H H4B 0.292051 0.062933 1.008614 0.036 Uiso calc 1 . .
H H4C 0.433169 0.113245 1.013424 0.036 Uiso calc 1 . .
C C5 0.2286(3) 0.5618(2) 0.9053(2) 0.0223(6) Uani d 1 . .
H H5 0.303810 0.592783 0.923318 0.027 Uiso calc 1 . .
C C6 0.1138(3) 0.6367(2) 0.8666(2) 0.0262(6) Uani d 1 . .
H H6 0.108142 0.721477 0.857448 0.031 Uiso calc 1 . .
C C7 0.0009(3) 0.5911(2) 0.8392(2) 0.0256(6) Uani d 1 . .
H H7 -0.079016 0.645928 0.812363 0.031 Uiso calc 1 . .
C C8 0.0050(3) 0.4727(2) 0.8504(2) 0.0251(6) Uani d 1 . .
H H8 -0.071002 0.443354 0.831666 0.030 Uiso calc 1 . .
C C9 0.0679(2) 0.1897(2) 0.87987(19) 0.0167(5) Uani d 1 . .
C C10 -0.0786(3) 0.2061(2) 0.9062(2) 0.0232(6) Uani d 1 . .
H H10 -0.128823 0.270389 0.941296 0.028 Uiso calc 1 . .
C C11 -0.1499(3) 0.1252(2) 0.8796(2) 0.0284(6) Uani d 1 . .
H H11 -0.250913 0.134240 0.894811 0.034 Uiso calc 1 . .
C C12 -0.0721(3) 0.0318(2) 0.8310(2) 0.0297(6) Uani d 1 . .
H H12 -0.118633 -0.024474 0.811981 0.036 Uiso calc 1 . .
C C13 0.0742(3) 0.0213(2) 0.8105(2) 0.0242(6) Uani d 1 . .
H H13 0.127099 -0.044787 0.778788 0.029 Uiso calc 1 . .
N N4 0.2726(2) 0.08422(17) 0.58031(17) 0.0225(5) Uani d 1 . .
N N5 0.3173(2) 0.23872(17) 0.63174(16) 0.0183(4) Uani d 1 . .
N N6 0.0130(2) 0.34248(19) 0.63388(17) 0.0285(5) Uani d 1 . .
C C14 0.2197(3) 0.2002(2) 0.5887(2) 0.0210(5) Uani d 1 . .
C C15 0.4022(3) 0.0479(2) 0.6177(2) 0.0240(6) Uani d 1 . .
H H15 0.460532 -0.030079 0.620321 0.029 Uiso calc 1 . .
C C16 0.4329(3) 0.1443(2) 0.65074(19) 0.0203(5) Uani d 1 . .
C C17 0.2027(3) 0.0022(2) 0.5410(2) 0.0327(7) Uani d 1 . .
H H17A 0.214666 0.017799 0.463828 0.049 Uiso calc 1 . .
H H17B 0.100473 0.015804 0.567009 0.049 Uiso calc 1 . .
H H17C 0.246445 -0.081565 0.566185 0.049 Uiso calc 1 . .
C C18 0.5494(3) 0.1647(2) 0.6946(2) 0.0262(6) Uani d 1 . .
H H18 0.628307 0.101148 0.709293 0.031 Uiso calc 1 . .
C C19 0.5467(3) 0.2756(2) 0.7152(2) 0.0275(6) Uani d 1 . .
H H19 0.624016 0.289983 0.745308 0.033 Uiso calc 1 . .
C C20 0.4292(3) 0.3712(2) 0.6923(2) 0.0258(6) Uani d 1 . .
H H20 0.430482 0.449280 0.705267 0.031 Uiso calc 1 . .
C C21 0.3161(3) 0.3527(2) 0.6525(2) 0.0217(5) Uani d 1 . .
H H21 0.237135 0.416540 0.638813 0.026 Uiso calc 1 . .
C C22 0.0784(3) 0.2703(2) 0.5643(2) 0.0222(5) Uani d 1 . .
C C23 0.0180(3) 0.2607(2) 0.4770(2) 0.0317(6) Uani d 1 . .
H H23 0.069903 0.212218 0.427328 0.038 Uiso calc 1 . .
C C24 -0.1193(3) 0.3230(3) 0.4639(2) 0.0376(7) Uani d 1 . .
H H24 -0.164382 0.316423 0.405925 0.045 Uiso calc 1 . .
C C25 -0.1891(3) 0.3942(3) 0.5354(2) 0.0367(7) Uani d 1 . .
H H25 -0.284419 0.436304 0.529123 0.044 Uiso calc 1 . .
C C26 -0.1179(3) 0.4039(3) 0.6174(2) 0.0369(7) Uani d 1 . .
H H26 -0.165158 0.457220 0.664470 0.044 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
Cd1 0.01851(10) 0.01593(10) 0.02228(11) -0.00275(7) -0.00489(7) -0.00489(7)
Cl1 0.0463(4) 0.0322(4) 0.0245(4) -0.0092(3) -0.0153(3) -0.0035(3)
Cl2 0.0204(3) 0.0156(3) 0.0287(4) -0.0012(2) -0.0057(3) -0.0044(3)
Cl3 0.0189(3) 0.0210(3) 0.0350(4) 0.0002(2) -0.0018(3) -0.0122(3)
Cl4 0.0227(3) 0.0189(3) 0.0393(4) -0.0075(2) -0.0048(3) -0.0040(3)
N1 0.0156(11) 0.0138(9) 0.0216(11) -0.0020(8) -0.0046(8) -0.0037(8)
N2 0.0142(10) 0.0168(10) 0.0255(12) -0.0008(8) -0.0058(9) -0.0079(9)
N3 0.0222(11) 0.0131(10) 0.0214(12) -0.0042(8) -0.0026(9) -0.0036(9)
C1 0.0153(13) 0.0165(11) 0.0203(13) -0.0031(9) -0.0019(10) -0.0063(10)
C2 0.0176(13) 0.0195(12) 0.0255(14) -0.0041(10) -0.0053(10) -0.0097(11)
C3 0.0175(13) 0.0157(12) 0.0260(14) -0.0053(10) -0.0075(10) -0.0040(11)
C4 0.0248(14) 0.0130(11) 0.0331(16) 0.0000(10) -0.0101(12) -0.0011(11)
C5 0.0265(14) 0.0181(12) 0.0253(15) -0.0093(11) -0.0030(11) -0.0051(11)
C6 0.0342(16) 0.0144(12) 0.0304(16) -0.0003(11) -0.0064(12) -0.0068(11)
C7 0.0240(14) 0.0220(13) 0.0285(15) 0.0053(11) -0.0078(11) -0.0058(11)
C8 0.0199(14) 0.0255(14) 0.0321(16) -0.0016(11) -0.0103(11) -0.0077(12)
C9 0.0192(13) 0.0172(12) 0.0152(13) -0.0077(10) -0.0037(10) -0.0003(10)
C10 0.0194(14) 0.0278(14) 0.0250(15) -0.0070(11) -0.0013(11) -0.0091(12)
C11 0.0197(14) 0.0370(16) 0.0322(16) -0.0156(12) -0.0021(12) -0.0044(13)
C12 0.0358(17) 0.0301(15) 0.0313(16) -0.0214(13) -0.0083(13) -0.0050(13)
C13 0.0356(16) 0.0161(12) 0.0242(15) -0.0082(11) -0.0054(12) -0.0059(11)
N4 0.0279(12) 0.0167(10) 0.0235(12) -0.0037(9) -0.0035(9) -0.0051(9)
N5 0.0217(11) 0.0153(10) 0.0168(11) -0.0033(8) 0.0008(8) -0.0021(8)
N6 0.0257(13) 0.0306(12) 0.0241(13) 0.0019(10) -0.0006(10) -0.0026(10)
C14 0.0237(14) 0.0206(12) 0.0182(14) -0.0035(10) -0.0023(10) -0.0029(11)
C15 0.0253(15) 0.0188(12) 0.0246(15) 0.0017(10) -0.0019(11) -0.0031(11)
C16 0.0236(14) 0.0160(12) 0.0184(13) -0.0007(10) 0.0007(10) -0.0012(10)
C17 0.0463(18) 0.0232(14) 0.0331(17) -0.0091(12) -0.0103(14) -0.0090(12)
C18 0.0233(14) 0.0266(14) 0.0266(15) -0.0001(11) -0.0022(11) -0.0053(12)
C19 0.0257(15) 0.0318(15) 0.0267(15) -0.0109(12) -0.0018(11) -0.0039(12)
C20 0.0300(15) 0.0211(13) 0.0271(15) -0.0090(11) 0.0031(12) -0.0066(11)
C21 0.0259(14) 0.0133(12) 0.0236(14) -0.0019(10) 0.0017(11) -0.0028(10)
C22 0.0232(14) 0.0192(12) 0.0219(14) -0.0038(10) -0.0020(11) 0.0010(11)
C23 0.0366(17) 0.0300(15) 0.0280(16) -0.0036(12) -0.0081(13) -0.0033(13)
C24 0.0360(18) 0.0420(17) 0.0339(18) -0.0085(14) -0.0133(14) 0.0042(14)
C25 0.0230(15) 0.0453(18) 0.0331(18) -0.0020(13) -0.0030(13) 0.0095(14)
C26 0.0288(16) 0.0429(17) 0.0296(17) 0.0052(13) 0.0033(13) -0.0018(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -16 1 0.0636
-2 13 -7 0.1260
9 -3 13 0.1439
11 7 13 0.1716
-9 3 12 0.1746
13 5 1 0.0982
0 -8 -17 0.2081
10 -2 -10 0.1352
-13 -8 -7 0.1907
7 -11 2 0.0527
-10 6 -6 0.1834
1 11 -10 0.1044
-8 -15 0 0.1006
0 -10 12 0.1173
7 -1 16 0.1706
-5 1 16 0.1610
-13 -8 -2 0.1388
2 16 4 0.1374
2 -15 0 0.0371
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
Cl1 Cd1 Cl2 . . 108.30(2) y
Cl1 Cd1 Cl3 . . 113.98(2) y
Cl1 Cd1 Cl4 . . 108.24(2) y
Cl2 Cd1 Cl3 . . 110.40(2) y
Cl2 Cd1 Cl4 . . 115.56(2) y
Cl3 Cd1 Cl4 . . 100.36(2) y
C1 N1 C3 . . 110.67(19) ?
C1 N1 C4 . . 126.46(19) ?
C3 N1 C4 . . 122.86(19) ?
C1 N2 C2 . . 109.13(19) ?
C1 N2 C8 . . 130.01(19) ?
C8 N2 C2 . . 120.81(19) ?
C9 N3 C13 . . 116.4(2) ?
N1 C1 N2 . . 106.48(18) ?
N1 C1 C9 . . 126.6(2) ?
N2 C1 C9 . . 126.9(2) ?
N2 C2 C5 . . 119.3(2) ?
C3 C2 N2 . . 106.19(19) ?
C3 C2 C5 . . 134.5(2) ?
N1 C3 H3 . . 126.2 ?
C2 C3 N1 . . 107.5(2) ?
C2 C3 H3 . . 126.2 ?
N1 C4 H4A . . 109.5 ?
N1 C4 H4B . . 109.5 ?
N1 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C2 C5 H5 . . 120.8 ?
C6 C5 C2 . . 118.5(2) ?
C6 C5 H5 . . 120.8 ?
C5 C6 H6 . . 119.5 ?
C5 C6 C7 . . 121.1(2) ?
C7 C6 H6 . . 119.5 ?
C6 C7 H7 . . 119.4 ?
C8 C7 C6 . . 121.3(2) ?
C8 C7 H7 . . 119.4 ?
N2 C8 H8 . . 120.5 ?
C7 C8 N2 . . 119.0(2) ?
C7 C8 H8 . . 120.5 ?
N3 C9 C1 . . 113.4(2) ?
N3 C9 C10 . . 124.4(2) ?
C10 C9 C1 . . 122.2(2) ?
C9 C10 H10 . . 121.2 ?
C9 C10 C11 . . 117.6(2) ?
C11 C10 H10 . . 121.2 ?
C10 C11 H11 . . 120.4 ?
C12 C11 C10 . . 119.1(2) ?
C12 C11 H11 . . 120.4 ?
C11 C12 H12 . . 120.6 ?
C13 C12 C11 . . 118.9(2) ?
C13 C12 H12 . . 120.6 ?
N3 C13 C12 . . 123.6(2) ?
N3 C13 H13 . . 118.2 ?
C12 C13 H13 . . 118.2 ?
C14 N4 C15 . . 110.5(2) ?
C14 N4 C17 . . 126.9(2) ?
C15 N4 C17 . . 122.6(2) ?
C14 N5 C16 . . 109.32(19) ?
C14 N5 C21 . . 129.3(2) ?
C21 N5 C16 . . 121.3(2) ?
C26 N6 C22 . . 116.7(2) ?
N4 C14 N5 . . 106.7(2) ?
N4 C14 C22 . . 127.3(2) ?
N5 C14 C22 . . 125.9(2) ?
N4 C15 H15 . . 126.3 ?
N4 C15 C16 . . 107.5(2) ?
C16 C15 H15 . . 126.3 ?
N5 C16 C18 . . 119.2(2) ?
C15 C16 N5 . . 106.1(2) ?
C15 C16 C18 . . 134.8(2) ?
N4 C17 H17A . . 109.5 ?
N4 C17 H17B . . 109.5 ?
N4 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18 . . 120.5 ?
C19 C18 C16 . . 119.1(2) ?
C19 C18 H18 . . 120.5 ?
C18 C19 H19 . . 119.7 ?
C18 C19 C20 . . 120.6(2) ?
C20 C19 H19 . . 119.7 ?
C19 C20 H20 . . 119.4 ?
C21 C20 C19 . . 121.1(2) ?
C21 C20 H20 . . 119.4 ?
N5 C21 H21 . . 120.6 ?
C20 C21 N5 . . 118.7(2) ?
C20 C21 H21 . . 120.6 ?
N6 C22 C14 . . 114.6(2) ?
N6 C22 C23 . . 123.2(2) ?
C23 C22 C14 . . 122.3(2) ?
C22 C23 H23 . . 120.7 ?
C24 C23 C22 . . 118.6(3) ?
C24 C23 H23 . . 120.7 ?
C23 C24 H24 . . 120.5 ?
C25 C24 C23 . . 119.1(3) ?
C25 C24 H24 . . 120.5 ?
C24 C25 H25 . . 120.7 ?
C24 C25 C26 . . 118.7(3) ?
C26 C25 H25 . . 120.7 ?
N6 C26 C25 . . 123.7(3) ?
N6 C26 H26 . . 118.1 ?
C25 C26 H26 . . 118.1 ?
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
Cd1 Cl1 . 2.4436(7) y
Cd1 Cl2 . 2.4448(6) y
Cd1 Cl3 . 2.4496(7) y
Cd1 Cl4 . 2.4895(6) y
N1 C1 . 1.339(3) ?
N1 C3 . 1.365(3) ?
N1 C4 . 1.467(3) ?
N2 C1 . 1.359(3) ?
N2 C2 . 1.400(3) ?
N2 C8 . 1.395(3) ?
N3 C9 . 1.341(3) ?
N3 C13 . 1.341(3) ?
C1 C9 . 1.475(3) ?
C2 C3 . 1.360(3) ?
C2 C5 . 1.421(3) ?
C3 H3 . 0.9500 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5 . 0.9500 ?
C5 C6 . 1.348(3) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.421(4) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.334(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.381(3) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.389(3) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.377(4) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.376(4) ?
C13 H13 . 0.9500 ?
N4 C14 . 1.343(3) ?
N4 C15 . 1.361(3) ?
N4 C17 . 1.474(3) ?
N5 C14 . 1.353(3) ?
N5 C16 . 1.395(3) ?
N5 C21 . 1.388(3) ?
N6 C22 . 1.344(3) ?
N6 C26 . 1.333(3) ?
C14 C22 . 1.473(3) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.367(3) ?
C16 C18 . 1.414(3) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18 . 0.9500 ?
C18 C19 . 1.350(4) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.424(4) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.347(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.387(4) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.382(4) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.364(4) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.389(4) ?
C26 H26 . 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
C4 H4C Cl3 2_667 0.98 2.72 3.664(3) 162
C5 H5 Cl3 . 0.95 2.71 3.446(2) 135
C7 H7 Cl4 1_455 0.95 2.72 3.651(3) 166
C8 H8 Cl2 1_455 0.95 2.75 3.518(3) 138
C12 H12 Cl4 1_445 0.95 2.70 3.644(2) 171
C17 H17A Cl4 2_666 0.98 2.79 3.695(3) 155
C17 H17C Cl1 1_545 0.98 2.80 3.721(3) 158
C23 H23 Cl4 2_666 0.95 2.69 3.576(3) 156
C26 H26 Cl2 1_455 0.95 2.84 3.689(3) 149
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 C9 N3 . . . . -40.5(3) ?
N1 C1 C9 C10 . . . . 138.2(3) ?
N2 C1 C9 N3 . . . . 137.1(2) ?
N2 C1 C9 C10 . . . . -44.3(4) ?
N2 C2 C3 N1 . . . . 0.9(3) ?
N2 C2 C5 C6 . . . . 0.7(4) ?
N3 C9 C10 C11 . . . . -1.7(4) ?
C1 N1 C3 C2 . . . . -0.7(3) ?
C1 N2 C2 C3 . . . . -0.8(3) ?
C1 N2 C2 C5 . . . . 176.8(2) ?
C1 N2 C8 C7 . . . . -176.7(3) ?
C1 C9 C10 C11 . . . . 179.8(2) ?
C2 N2 C1 N1 . . . . 0.4(3) ?
C2 N2 C1 C9 . . . . -177.6(2) ?
C2 N2 C8 C7 . . . . 0.5(4) ?
C2 C5 C6 C7 . . . . -0.1(4) ?
C3 N1 C1 N2 . . . . 0.2(3) ?
C3 N1 C1 C9 . . . . 178.2(2) ?
C3 C2 C5 C6 . . . . 177.5(3) ?
C4 N1 C1 N2 . . . . 178.9(2) ?
C4 N1 C1 C9 . . . . -3.1(4) ?
C4 N1 C3 C2 . . . . -179.5(2) ?
C5 C2 C3 N1 . . . . -176.2(3) ?
C5 C6 C7 C8 . . . . -0.3(4) ?
C6 C7 C8 N2 . . . . 0.1(4) ?
C8 N2 C1 N1 . . . . 177.8(2) ?
C8 N2 C1 C9 . . . . -0.2(4) ?
C8 N2 C2 C3 . . . . -178.5(2) ?
C8 N2 C2 C5 . . . . -0.9(4) ?
C9 N3 C13 C12 . . . . 1.6(4) ?
C9 C10 C11 C12 . . . . 1.5(4) ?
C10 C11 C12 C13 . . . . 0.2(4) ?
C11 C12 C13 N3 . . . . -1.8(4) ?
C13 N3 C9 C1 . . . . 178.8(2) ?
C13 N3 C9 C10 . . . . 0.2(4) ?
N4 C14 C22 N6 . . . . 138.5(3) ?
N4 C14 C22 C23 . . . . -40.7(4) ?
N4 C15 C16 N5 . . . . 0.0(3) ?
N4 C15 C16 C18 . . . . -178.8(3) ?
N5 C14 C22 N6 . . . . -36.2(4) ?
N5 C14 C22 C23 . . . . 144.6(3) ?
N5 C16 C18 C19 . . . . -1.1(4) ?
N6 C22 C23 C24 . . . . -3.7(4) ?
C14 N4 C15 C16 . . . . -0.2(3) ?
C14 N5 C16 C15 . . . . 0.1(3) ?
C14 N5 C16 C18 . . . . 179.2(2) ?
C14 N5 C21 C20 . . . . -177.3(2) ?
C14 C22 C23 C24 . . . . 175.4(2) ?
C15 N4 C14 N5 . . . . 0.2(3) ?
C15 N4 C14 C22 . . . . -175.3(2) ?
C15 C16 C18 C19 . . . . 177.6(3) ?
C16 N5 C14 N4 . . . . -0.2(3) ?
C16 N5 C14 C22 . . . . 175.4(2) ?
C16 N5 C21 C20 . . . . -0.4(4) ?
C16 C18 C19 C20 . . . . -0.6(4) ?
C17 N4 C14 N5 . . . . 177.9(2) ?
C17 N4 C14 C22 . . . . 2.3(4) ?
C17 N4 C15 C16 . . . . -177.9(2) ?
C18 C19 C20 C21 . . . . 2.0(4) ?
C19 C20 C21 N5 . . . . -1.4(4) ?
C21 N5 C14 N4 . . . . 177.0(2) ?
C21 N5 C14 C22 . . . . -7.4(4) ?
C21 N5 C16 C15 . . . . -177.4(2) ?
C21 N5 C16 C18 . . . . 1.7(3) ?
C22 N6 C26 C25 . . . . 1.8(4) ?
C22 C23 C24 C25 . . . . 1.7(4) ?
C23 C24 C25 C26 . . . . 1.7(4) ?
C24 C25 C26 N6 . . . . -3.6(5) ?
C26 N6 C22 C14 . . . . -177.2(2) ?
C26 N6 C22 C23 . . . . 1.9(4) ?