#------------------------------------------------------------------------------
#$Date: 2025-01-01 04:34:54 +0100 (Wed, 01 Jan 2025) $
#$Revision: 297028 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023340.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_2023340
loop_
_publ_author_name
'Kubono, Koji'
'Tani, Keita'
'Kashiwagi, Yukiyasu'
_publ_section_title
;
Synthesis and crystal structure of
anti-10-(4-cyanophenyl)-10,11,22,23-tetrahydro-9H,21H-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-a:5,6-a′]diindole
dichloromethane monosolvate
;
_journal_coeditor_code OX2009
_journal_issue 1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 20
_journal_page_last 23
_journal_paper_doi 10.1107/S2056989024011782
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C36 H28 N4, C H2 Cl2'
_chemical_formula_moiety 'C36 H28 N4, C H2 Cl2'
_chemical_formula_sum 'C37 H30 Cl2 N4'
_chemical_formula_weight 601.55
_chemical_name_common
;anti-4-(1^9^H,5^9^H-3-Aza-1,5(3,9)-dicarbazolacyclooctaphane-3-yl)benzonitrile (host molecule)
dichloromethane monosolvate
;
_chemical_name_systematic
;10-(4-Cyanophenyl)-10,11,22,23-tetrahydro-9H,21H-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-a:5,6-a']diindole dichloromethane
monosolvate
;
_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
;
OLEX2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 109.085(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.85270(10)
_cell_length_b 28.7160(3)
_cell_length_c 10.77540(10)
_cell_measurement_reflns_used 14622
_cell_measurement_temperature 100.0(10)
_cell_measurement_theta_max 76.9000
_cell_measurement_theta_min 3.0670
_cell_volume 2881.11(6)
_computing_cell_refinement
;
CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
OLEX2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.0(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0316
_diffrn_reflns_av_unetI/netI 0.0300
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 35
_diffrn_reflns_limit_k_min -34
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 20903
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.107
_diffrn_reflns_theta_min 3.078
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 2.293
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.72602
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.387
_exptl_crystal_description block
_exptl_crystal_F_000 1256
_exptl_crystal_size_max 0.29
_exptl_crystal_size_mid 0.263
_exptl_crystal_size_min 0.222
_refine_diff_density_max 0.251
_refine_diff_density_min -0.372
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.053
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 388
_refine_ls_number_reflns 5741
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.053
_refine_ls_R_factor_all 0.0374
_refine_ls_R_factor_gt 0.0344
_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^)+(0.0420P)^2^+1.3432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0884
_refine_ls_wR_factor_ref 0.0904
_reflns_number_gt 5247
_reflns_number_total 5741
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ox2009.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023340
_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 0.556
_shelx_estimated_absorpt_t_max 0.630
_shelx_hkl_file
;
0 0 -1 -0.03 0.10
0 0 -2 477.11 17.64
0 0 -3 -0.07 0.33
0 0 -4 558.31 20.87
0 0 4 542.45 20.87
0 0 -5 -0.14 0.46
0 0 5 0.14 0.46
0 0 -5 -0.19 0.27
0 0 -6 90.85 4.92
0 0 6 98.62 5.03
0 0 -6 95.09 3.89
0 0 -7 -0.42 0.33
0 0 -7 0.22 0.27
0 0 7 0.45 0.63
0 0 -7 0.43 0.52
0 0 -7 0.13 0.24
0 0 8 2.16 1.00
0 0 -8 2.90 0.58
0 0 -8 2.17 0.95
0 0 -8 3.49 1.01
0 0 -8 2.19 0.43
0 0 -9 -0.34 0.76
0 0 -9 -0.39 0.41
0 0 -9 0.06 0.33
0 0 -10 14.02 0.97
0 0 -11 -0.05 0.33
0 0 -12 5.24 0.51
0 1 -1 833.42 29.80
0 -1 -1 808.95 29.89
0 1 -2 1063.55 38.67
0 -1 -3 539.74 19.83
0 1 -3 519.76 19.71
0 -1 4 536.76 20.81
0 -1 -4 549.22 20.88
0 1 -4 560.32 20.75
0 -1 5 0.57 0.64
0 -1 -5 0.30 0.25
0 -1 -5 0.45 0.56
0 1 -5 -0.13 0.45
0 -1 6 0.18 0.51
0 -1 -6 0.29 0.27
0 1 -6 0.17 0.50
0 -1 -6 -0.38 0.55
0 -1 -7 6.96 0.58
0 1 -7 6.01 0.55
0 -1 -7 5.38 0.61
0 -1 -7 6.37 1.22
0 1 -7 7.63 1.27
0 -1 7 6.55 1.27
0 -1 -7 4.22 0.49
0 1 -7 5.78 0.53
0 1 -8 118.73 6.26
0 -1 -8 117.85 6.46
0 -1 8 127.51 6.64
0 1 -8 121.53 4.78
0 -1 -8 115.22 4.93
0 -1 -8 108.55 6.65
0 -1 -8 117.93 4.76
0 -1 -9 0.55 0.66
0 -1 -9 0.93 0.50
0 -1 -9 0.34 0.87
0 -1 -9 0.56 0.37
0 1 -9 0.12 0.36
0 1 -10 68.36 2.92
0 -1 -10 61.78 2.85
0 -1 -11 1.29 0.38
0 1 -11 1.17 0.39
0 -1 -12 8.35 0.63
0 -2 0 103.38 3.81
0 2 -1 91.52 3.47
0 -2 -1 97.09 3.68
0 2 -2 46.13 2.02
0 2 -3 471.54 17.43
0 -2 -3 460.04 17.62
0 -2 -4 41.94 2.53
0 2 -4 46.86 2.44
0 -2 4 45.39 2.52
0 2 -5 110.29 5.28
0 -2 -5 122.01 5.63
0 -2 5 128.13 5.59
0 -2 -5 114.45 4.56
0 2 -6 5.28 0.91
0 -2 6 5.79 1.02
0 -2 -6 4.78 0.52
0 -2 -6 3.73 0.97
0 2 -7 12.63 0.82
0 -2 -7 13.29 0.81
0 2 -7 10.87 1.46
0 -2 -7 12.58 1.65
0 -2 -7 10.45 0.87
0 -2 7 13.72 1.67
0 -2 -7 9.98 0.75
0 2 -7 11.62 0.79
0 -2 8 29.23 2.70
0 2 -8 25.47 1.36
0 2 -8 24.03 2.26
0 -2 -8 21.61 2.43
0 -2 -8 24.48 2.67
0 -2 -8 23.67 1.48
0 -2 -8 24.17 1.34
0 -2 -9 2.05 1.00
0 2 -9 1.71 1.04
0 -2 -9 1.90 0.41
0 2 -9 1.41 0.39
0 -2 -9 1.44 0.81
0 -2 -9 1.77 0.54
0 -2 -10 1.11 0.40
0 2 -10 1.28 0.44
0 -2 -11 4.48 0.53
0 2 -11 4.05 0.52
0 -2 -12 37.35 1.68
0 2 -12 38.80 1.76
0 -2 -12 38.84 1.76
0 -3 0 0.01 0.07
0 -3 -1 0.53 0.23
0 -3 -2 334.12 12.13
0 3 -2 311.94 11.78
0 3 -3 114.30 4.67
0 3 4 210.84 8.56
0 -3 4 206.94 8.55
0 3 -4 212.25 8.39
0 -3 -4 206.67 8.71
0 3 -5 12.06 0.77
0 -3 -5 11.62 0.76
0 3 5 12.31 1.29
0 -3 5 11.11 1.24
0 3 -5 11.23 0.72
0 3 -5 12.97 1.21
0 -3 -5 14.12 1.45
0 3 -6 1.38 0.37
0 -3 -6 1.16 0.32
0 3 6 1.45 0.65
0 -3 6 1.44 0.63
0 -3 -6 2.45 0.83
0 3 -6 0.90 0.51
0 -3 -7 218.84 8.33
0 -3 7 231.69 10.05
0 3 7 213.22 9.91
0 3 -7 214.55 8.50
0 -3 -7 212.74 8.48
0 -3 -7 228.28 8.34
0 3 -7 224.15 8.37
0 3 -7 211.28 9.53
0 -3 -7 207.69 10.05
0 3 -8 20.40 1.35
0 -3 -8 22.45 1.39
0 -3 -8 21.86 1.23
0 -3 -8 19.90 2.34
0 3 8 19.87 2.26
0 -3 8 21.58 2.33
0 -3 -8 20.44 2.44
0 3 -8 21.45 2.47
0 -3 -9 0.90 0.72
0 -3 -9 0.89 0.39
0 3 -9 0.34 0.27
0 3 -9 0.68 0.99
0 -3 -9 1.36 0.86
0 -3 -10 0.71 0.36
0 3 -10 2.17 0.44
0 3 -11 52.03 2.40
0 -3 -11 55.87 2.41
0 -3 -12 20.31 1.09
0 3 -12 19.83 1.08
0 -3 -12 20.82 1.04
0 4 0 161.78 5.88
0 -4 0 150.59 5.75
0 -4 -1 790.66 28.86
0 -4 -2 1034.90 36.84
0 4 -2 994.13 36.37
0 -4 3 1762.01 64.28
0 4 3 1793.30 64.30
0 4 -3 1752.29 64.02
0 -4 4 13.85 1.22
0 4 4 15.44 1.29
0 4 -4 14.59 1.10
0 -4 5 18.20 1.55
0 4 5 12.99 1.37
0 -4 -5 15.42 1.57
0 4 -5 13.97 1.27
0 4 -5 15.09 0.85
0 -4 -5 15.03 0.88
0 4 -5 15.23 0.89
0 4 6 17.50 1.76
0 -4 6 22.73 1.93
0 -4 -6 19.86 1.12
0 4 -6 18.35 1.09
0 -4 -6 16.37 1.83
0 4 -6 17.57 1.57
0 -4 7 32.62 2.68
0 4 7 31.13 2.59
0 4 -7 29.57 2.27
0 -4 -7 32.79 2.83
0 -4 -7 33.28 1.67
0 4 -7 29.40 1.63
0 -4 -7 30.49 1.51
0 4 8 6.14 1.33
0 -4 8 10.56 1.62
0 -4 -8 11.45 1.78
0 4 -8 8.06 1.62
0 -4 -8 7.95 1.54
0 -4 -8 7.80 0.85
0 4 -8 8.89 0.87
0 -4 -8 9.29 0.74
0 4 -9 78.44 3.25
0 4 -9 66.56 5.06
0 -4 -9 76.22 5.29
0 -4 -9 70.35 5.00
0 -4 -9 83.12 3.38
0 -4 -10 34.91 1.75
0 -4 -11 1.18 0.36
0 -4 -12 0.09 0.22
0 -4 -12 0.26 0.27
0 4 -12 0.33 0.28
0 5 0 0.08 0.20
0 -5 0 0.12 0.18
0 -5 -1 337.01 12.42
0 -5 1 335.17 12.15
0 5 1 325.19 12.16
0 -5 -2 452.24 17.09
0 5 -2 454.85 16.51
0 5 -3 209.23 8.03
0 -5 -3 216.86 8.62
0 5 3 209.96 8.36
0 -5 3 213.02 8.35
0 5 -4 113.92 4.88
0 -5 4 121.19 5.22
0 5 4 120.00 5.25
0 5 -5 616.28 23.04
0 -5 -5 612.51 23.82
0 -5 5 636.41 23.50
0 5 5 629.25 23.52
0 5 -5 617.79 22.41
0 5 -5 607.55 22.45
0 -5 -5 603.83 22.44
0 5 -6 259.70 10.65
0 -5 -6 263.23 11.54
0 -5 6 257.62 11.14
0 5 6 280.78 11.25
0 5 -6 264.00 9.96
0 -5 -6 259.65 9.94
0 -5 7 99.08 5.22
0 5 7 89.81 5.12
0 -5 -7 89.72 3.72
0 -5 -7 93.69 3.89
0 5 -7 89.25 3.87
0 -5 -7 97.91 5.50
0 -5 8 8.36 1.46
0 5 8 7.41 1.38
0 5 -8 9.64 0.88
0 -5 -8 9.31 0.86
0 -5 -8 5.87 1.37
0 5 -8 6.48 1.44
0 -5 -8 7.91 1.59
0 -5 -8 10.98 0.77
0 -5 -9 15.81 2.22
0 5 -9 12.03 1.92
0 -5 -9 14.75 2.11
0 -5 -9 15.54 1.00
0 5 -9 14.33 0.92
0 5 -10 16.79 0.96
0 -5 -10 17.16 1.08
0 -5 -11 27.48 1.42
0 -5 -11 28.75 1.53
0 5 -11 28.62 1.52
0 5 -12 17.93 0.92
0 -5 -12 17.73 0.90
0 -5 -12 15.84 0.93
0 5 -12 16.52 0.93
0 6 0 986.12 35.98
0 -6 0 988.42 35.81
0 -6 -1 10.38 0.83
0 6 1 12.59 0.65
0 -6 1 11.96 0.63
0 -6 -2 2.00 0.49
0 -6 2 1.69 0.34
0 6 2 1.34 0.31
0 -6 -3 400.86 15.62
0 6 -3 393.69 14.82
0 -6 3 413.46 15.26
0 6 3 418.00 15.29
0 6 -4 196.54 7.84
0 -6 4 205.74 8.29
0 6 4 208.38 8.32
0 6 -5 0.85 0.38
0 6 -5 0.95 0.28
0 6 5 0.84 0.50
0 -6 5 1.11 0.56
0 -6 -5 0.61 0.27
0 6 -5 0.86 0.28
0 6 -6 50.37 2.85
0 -6 -6 51.71 3.60
0 6 -6 56.86 2.43
0 -6 6 55.68 3.35
0 6 6 55.31 3.40
0 6 -6 55.59 2.44
0 -6 -6 51.91 2.41
0 -6 -7 17.07 1.10
0 6 -7 15.12 1.08
0 -6 -7 18.46 2.10
0 6 -7 19.46 2.16
0 6 7 15.76 1.81
0 -6 7 16.39 1.84
0 -6 -7 17.06 1.00
0 -6 -7 21.98 2.31
0 -6 -8 137.97 7.62
0 6 -8 132.30 7.47
0 6 -8 143.74 5.51
0 -6 -8 140.15 5.56
0 -6 -8 131.96 7.53
0 6 -8 143.18 5.77
0 -6 -8 137.66 5.72
0 -6 -9 5.09 0.56
0 -6 -9 5.59 1.34
0 -6 -9 3.33 1.17
0 6 -9 3.96 1.25
0 6 -9 4.28 0.50
0 6 -10 18.51 1.02
0 -6 -10 16.81 1.07
0 -6 -11 8.31 0.67
0 -6 -11 8.09 0.73
0 6 -11 9.22 0.75
0 -6 -12 1.45 0.29
0 6 -12 1.48 0.30
0 -6 -12 1.42 0.30
0 6 -12 1.52 0.29
0 7 0 0.32 0.34
0 -7 0 0.04 0.22
0 7 -1 199.37 7.72
0 -7 1 199.55 7.38
0 7 1 197.43 7.39
0 -7 -1 206.64 7.79
0 7 2 1.77 0.34
0 -7 2 2.19 0.34
0 -7 -2 2.60 0.51
0 -7 3 90.16 3.92
0 7 3 90.92 3.94
0 -7 -3 85.47 4.27
0 -7 4 30.79 1.88
0 7 4 28.51 1.85
0 -7 -4 31.66 2.21
0 7 -4 26.91 1.41
0 7 -5 277.93 10.89
0 7 -5 272.31 10.57
0 7 -5 292.82 10.63
0 -7 -5 285.26 10.62
0 -7 5 305.52 11.63
0 7 5 290.77 11.60
0 -7 -6 21.76 2.29
0 7 -6 23.65 1.28
0 7 6 23.87 2.02
0 -7 6 24.45 2.01
0 -7 -6 21.76 1.25
0 7 -6 22.01 1.25
0 -7 -7 63.61 2.88
0 7 -7 64.33 2.89
0 -7 -7 64.81 2.74
0 7 -7 59.61 4.20
0 -7 -7 73.62 4.48
0 7 -7 64.52 2.79
0 -7 7 59.49 3.90
0 7 7 62.90 3.98
0 -7 -7 62.55 4.36
0 -7 -8 7.33 0.66
0 7 -8 7.91 0.66
0 -7 -8 4.41 0.66
0 7 -8 8.01 0.79
0 -7 -8 6.77 1.48
0 7 -8 6.96 1.53
0 -7 -8 6.73 1.46
0 7 -9 2.50 0.42
0 -7 -9 1.34 0.90
0 -7 -9 -0.33 0.87
0 7 -9 0.32 0.72
0 -7 -9 2.20 0.44
0 -7 -10 40.93 1.99
0 7 -10 43.41 1.93
0 -7 -11 24.74 1.38
0 7 -11 25.09 1.37
0 -7 -11 27.05 1.34
0 -7 -12 14.51 0.79
0 7 -12 15.27 0.82
0 8 0 684.64 24.67
0 -8 0 658.21 24.43
0 8 -1 103.11 4.04
0 8 -1 93.83 3.60
0 -8 -1 92.90 3.62
0 -8 -1 94.96 4.04
0 8 2 62.19 2.79
0 -8 2 69.59 2.82
0 -8 -2 64.05 3.18
0 -8 3 574.86 21.37
0 8 3 563.99 21.38
0 -8 -3 588.19 21.90
0 8 4 84.24 4.03
0 -8 4 88.60 4.06
0 -8 -4 84.93 4.47
0 -8 -5 2.64 0.84
0 8 5 2.67 0.68
0 -8 5 1.65 0.62
0 -8 -5 2.10 0.35
0 8 -5 2.34 0.37
0 -8 -6 87.15 3.64
0 8 -6 89.22 3.65
0 -8 -6 86.64 3.54
0 8 -6 89.32 3.65
0 -8 6 90.92 4.68
0 8 6 84.01 4.63
0 8 -6 87.06 3.58
0 -8 -7 18.24 2.25
0 -8 -7 19.45 1.09
0 -8 -7 17.89 2.13
0 8 -7 17.87 2.10
0 -8 -7 18.94 1.19
0 8 -7 17.24 1.14
0 -8 7 18.58 1.96
0 8 -7 18.08 1.12
0 8 7 19.89 2.02
0 8 -8 1.12 0.35
0 8 -8 1.12 0.43
0 -8 -8 1.13 0.37
0 8 -8 0.89 0.83
0 -8 -8 1.51 0.95
0 -8 -8 1.16 0.43
0 8 -8 0.34 0.38
0 -8 -8 0.33 0.79
0 8 -9 4.18 0.51
0 -8 -9 5.82 1.42
0 -8 -9 1.92 0.90
0 8 -9 4.41 1.28
0 -8 -9 3.73 0.51
0 8 -9 4.26 0.61
0 8 -10 2.42 0.39
0 -8 -10 2.64 0.46
0 -8 -11 9.85 0.77
0 8 -11 11.98 0.82
0 -8 -11 10.60 0.73
0 -8 -12 21.08 1.03
0 8 -12 23.57 1.08
0 -9 0 0.27 0.22
0 9 0 0.28 0.29
0 9 1 5.64 0.73
0 9 -1 6.87 0.69
0 9 -1 5.66 0.34
0 -9 -1 6.31 0.38
0 -9 -1 7.18 0.71
0 -9 -2 149.84 6.23
0 -9 2 151.15 5.69
0 9 2 138.62 5.68
0 -9 -3 155.71 6.87
0 9 3 154.17 6.34
0 -9 3 158.56 6.34
0 -9 -4 0.85 0.64
0 9 -4 0.51 0.24
0 -9 4 0.21 0.37
0 9 4 1.27 0.41
0 -9 -5 14.93 0.89
0 9 -5 15.39 0.89
0 -9 5 16.08 1.45
0 9 5 13.53 1.37
0 -9 -5 17.69 1.88
0 -9 -6 27.31 1.41
0 -9 -6 29.57 2.50
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-11 -4 2 0.55 0.26
-11 4 2 0.44 0.29
11 -4 -1 18.39 1.02
11 4 -1 18.34 1.11
-11 -4 1 18.27 1.04
-11 4 1 17.78 1.02
-11 -4 0 0.22 0.24
-11 4 0 0.11 0.22
11 -4 0 0.13 0.23
11 -4 1 7.11 0.44
11 -5 -9 0.02 0.18
11 5 -8 0.40 0.27
11 -5 -8 1.18 0.29
11 5 -7 10.72 0.74
11 -5 -7 9.49 0.72
11 5 -6 3.14 0.47
11 5 -6 5.29 0.59
11 -5 -5 8.68 0.68
11 5 -5 8.18 0.75
11 5 -4 0.99 0.41
11 -5 -4 0.81 0.33
-11 -5 4 1.47 0.38
-11 5 4 0.51 0.28
11 5 -3 17.22 1.11
11 -5 -3 15.54 0.97
-11 -5 3 17.37 1.02
-11 5 3 16.40 0.97
11 -5 -2 1.29 0.33
11 5 -2 1.32 0.43
-11 -5 2 1.47 0.36
-11 5 2 1.42 0.32
11 -5 -1 3.07 0.39
11 5 -1 2.64 0.45
-11 -5 1 3.00 0.41
-11 5 1 2.53 0.36
11 -5 0 4.96 0.41
-11 -5 0 5.94 0.49
-11 5 0 5.22 0.46
11 -6 -9 35.91 1.49
11 -6 -8 27.20 1.27
11 6 -8 26.35 1.28
11 6 -7 0.44 0.29
11 -6 -7 0.73 0.30
11 6 -6 9.55 0.72
11 6 -6 9.30 0.76
-11 6 5 17.58 0.99
11 6 -5 15.86 1.02
11 -6 -5 16.63 0.97
11 6 -5 16.83 1.11
11 -6 -4 6.27 0.57
11 6 -4 8.51 0.75
-11 -6 4 7.63 0.62
-11 6 4 7.18 0.60
11 6 -3 4.11 0.58
11 -6 -3 4.28 0.48
-11 -6 3 5.85 0.54
-11 6 3 5.72 0.52
11 -6 -2 0.18 0.26
11 6 -2 -0.05 0.34
-11 -6 2 0.08 0.27
-11 6 2 0.28 0.26
-11 -6 1 25.27 1.24
-11 6 1 24.35 1.20
11 -6 -1 22.47 1.14
11 6 -1 24.03 1.31
-11 -6 0 9.55 0.63
-11 6 0 9.15 0.60
11 7 -8 0.28 0.22
11 -7 -8 0.60 0.23
11 -7 -7 10.28 0.69
11 7 -7 10.04 0.69
11 -7 -6 67.70 2.88
11 7 -6 68.45 2.85
-11 -7 5 37.90 1.75
-11 7 5 38.44 1.73
11 -7 -4 13.85 0.86
-11 7 4 15.80 0.92
11 -7 -3 20.22 1.06
-11 -7 3 22.49 1.16
-11 7 3 20.37 1.10
-11 -7 2 11.98 0.76
-11 7 2 10.06 0.70
-11 -7 1 39.54 1.72
-11 7 1 36.31 1.67
11 -8 -8 3.86 0.34
11 -8 -7 10.00 0.66
11 -8 -6 0.58 0.31
-11 -8 5 11.13 0.72
-11 -8 4 -0.23 0.28
-11 8 4 0.04 0.25
-11 -8 3 63.54 2.66
-11 -8 2 0.33 0.24
11 8 -1 44.22 1.99
-11 -8 1 42.99 1.89
11 8 0 0.50 0.27
11 8 1 0.20 0.18
11 -9 -9 -0.04 0.14
11 -9 -7 2.10 0.32
-11 -9 6 1.09 0.23
11 -9 -6 1.19 0.29
11 9 -5 26.62 1.44
-11 -9 5 29.63 1.34
-11 -9 4 -0.03 0.24
11 9 -4 -0.20 0.32
11 9 -3 9.51 0.75
-11 -9 3 8.87 0.63
11 9 -2 48.41 2.15
-11 -9 2 46.74 2.03
11 9 -1 4.12 0.46
11 9 0 0.52 0.25
11 9 1 4.30 0.34
-11 10 8 6.68 0.45
11 -10 -7 3.22 0.33
11 -10 -6 35.44 1.59
11 10 -5 21.81 1.17
-11 -10 5 20.17 1.00
11 10 -4 12.02 0.84
-11 -10 4 13.52 0.74
11 10 -3 1.73 0.39
-11 -10 3 1.59 0.30
11 10 -2 0.04 0.28
11 10 -1 30.32 1.44
11 10 0 4.86 0.42
-11 11 8 9.26 0.51
-11 11 7 8.85 0.59
11 -11 -6 1.93 0.29
11 11 -5 63.21 2.68
-11 11 4 0.41 0.26
11 11 -4 0.21 0.30
11 11 -3 27.35 1.37
11 11 -2 27.17 1.34
11 11 -1 0.13 0.22
-11 12 7 10.30 0.63
11 -12 -6 4.39 0.34
-11 12 6 5.31 0.48
11 -12 -5 2.15 0.29
11 12 -4 12.25 0.77
-11 12 4 11.54 0.74
11 12 -3 2.92 0.39
-11 13 7 1.03 0.23
-11 13 6 7.05 0.52
-11 13 4 12.09 0.73
-11 14 7 37.29 1.53
-11 14 6 5.84 0.45
-11 14 4 9.94 0.62
-11 15 6 5.77 0.41
-11 15 4 7.19 0.48
-11 16 4 2.67 0.28
12 0 -4 49.60 2.08
12 0 -3 -0.03 0.20
12 0 -2 30.60 1.34
12 -1 -7 3.29 0.33
12 1 -6 154.29 5.86
12 -1 -6 154.69 5.86
12 1 -5 35.21 1.56
12 1 -5 34.14 1.54
12 -1 -4 5.05 0.43
12 1 -4 5.07 0.45
12 -1 -3 0.99 0.25
12 1 -3 1.14 0.27
12 -1 -2 -0.07 0.17
12 1 -2 0.23 0.20
12 -2 -7 4.92 0.40
12 2 -7 5.52 0.40
12 -2 -6 30.16 1.35
12 2 -6 28.24 1.32
12 2 -5 53.72 2.23
12 -2 -5 53.19 2.24
12 2 -5 53.67 2.24
12 2 -4 18.67 0.96
12 -2 -4 17.68 0.91
12 2 -4 20.84 1.01
12 -2 -3 1.20 0.23
12 2 -3 1.50 0.27
12 2 -2 26.90 1.22
12 3 -7 0.29 0.17
12 -3 -7 0.28 0.17
12 3 -6 2.88 0.33
12 -3 -6 3.77 0.37
12 3 -5 9.24 0.61
12 -3 -5 10.20 0.65
12 3 -5 9.76 0.64
12 3 -4 1.67 0.28
12 3 -4 1.96 0.33
12 -3 -3 10.22 0.59
12 3 -3 13.45 0.72
12 3 -2 2.11 0.28
12 4 -7 15.95 0.78
12 -4 -7 16.67 0.79
12 -4 -6 6.81 0.48
12 4 -6 6.28 0.46
12 -4 -5 23.59 1.11
12 4 -5 21.45 1.10
12 4 -4 7.64 0.56
12 4 -3 0.43 0.23
12 4 -2 1.95 0.28
12 -5 -6 13.03 0.70
12 -5 -5 4.04 0.39
12 5 -4 3.00 0.37
12 5 -3 72.69 2.92
12 5 -2 1.11 0.23
12 -6 -6 40.67 1.69
12 -6 -5 5.20 0.42
12 6 -4 0.24 0.23
12 6 -3 0.03 0.20
12 6 -2 9.99 0.58
-12 7 5 0.23 0.17
12 -7 -5 -0.02 0.18
-12 8 5 2.31 0.26
12 -8 -5 1.99 0.24
12 -8 -4 1.90 0.24
0 0 0 0.00 0.00
TITL 240301_1_33PO-NC6H4CN_autored in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 9.852673 28.715975 10.775416 90.0000 109.0846 90.0000
ZERR 4.00 0.000143 0.000306 0.000144 0.0000 0.0015 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N
UNIT 144.00 112.00 16.00
REM CrysAlisPro recorded range (K): Min=98.8; max=100.7; aver:99.8
TEMP -173
SIZE 0.22 0.26 0.29
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 55521
_shelx_res_file
;
TITL 240301_1_33po-nc6h4cn_autored_a.res in P2(1)/c
240301_1_33po-nc6h4cn_autored.res
created by SHELXL-2018/3 at 16:16:50 on 03-Mar-2024
REM Old TITL 240301_1_33PO-NC6H4CN_autored in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.100, Rweak 0.004, Alpha 0.022
REM 0.322 for 137 systematic absences, Orientation as input
REM Formula found by SHELXT: C30 N6 Cl2
CELL 1.54184 9.8527 28.716 10.7754 90 109.085 90
ZERR 4 0.0001 0.0003 0.0001 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N
UNIT 148 120 8 16
L.S. 10
PLAN 5
SIZE 0.222 0.263 0.29
TEMP -173.1(10)
CONF
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.042000 1.343200
FVAR 0.24473
CL1 3 0.112683 0.711497 0.445546 11.00000 0.02377 0.03285 =
0.02753 0.00996 0.00544 0.00193
CL2 3 0.248245 0.688764 0.722620 11.00000 0.03025 0.03755 =
0.01966 -0.00085 0.00875 -0.00441
N4 4 0.431698 0.577476 0.317727 11.00000 0.01511 0.01573 =
0.01472 0.00187 0.00305 -0.00033
N3 4 0.784732 0.547419 0.424526 11.00000 0.01567 0.01802 =
0.01738 -0.00011 0.00382 -0.00030
N5 4 0.729409 0.741575 0.675783 11.00000 0.01642 0.01643 =
0.02072 0.00021 0.00352 -0.00090
N6 4 0.729649 0.960724 0.440912 11.00000 0.03235 0.02455 =
0.03359 0.00746 0.00760 0.00196
C25 1 0.355799 0.601836 0.205693 11.00000 0.01184 0.01919 =
0.01697 0.00317 0.00460 -0.00111
C19 1 0.464908 0.607708 0.423251 11.00000 0.01229 0.01625 =
0.01779 -0.00009 0.00575 -0.00198
C14 1 0.890247 0.537884 0.645807 11.00000 0.01065 0.01780 =
0.02098 -0.00006 0.00487 -0.00003
C7 1 0.813698 0.591399 0.479858 11.00000 0.01117 0.01912 =
0.01883 -0.00012 0.00503 -0.00047
C29 1 0.219396 0.616697 -0.016738 11.00000 0.01442 0.02739 =
0.01673 0.00064 0.00333 -0.00121
AFIX 43
H29 2 0.176380 0.606437 -0.104722 11.00000 -1.20000
AFIX 0
C30 1 0.292014 0.584900 0.078282 11.00000 0.01507 0.02061 =
0.01826 -0.00098 0.00468 -0.00174
AFIX 43
H30 2 0.298223 0.552962 0.057785 11.00000 -1.20000
AFIX 0
C24 1 0.530452 0.598689 0.556768 11.00000 0.01421 0.01780 =
0.01837 0.00384 0.00485 -0.00145
AFIX 43
H24 2 0.552710 0.567797 0.588433 11.00000 -1.20000
AFIX 0
C20 1 0.420290 0.653350 0.378035 11.00000 0.01252 0.01788 =
0.01693 0.00313 0.00524 -0.00027
C26 1 0.346174 0.649063 0.238423 11.00000 0.01186 0.01897 =
0.01676 0.00220 0.00480 -0.00155
C33 1 0.464858 0.527860 0.325001 11.00000 0.01673 0.01539 =
0.01859 0.00208 0.00428 -0.00025
AFIX 23
H33A 2 0.373802 0.510408 0.288448 11.00000 -1.20000
H33B 2 0.506948 0.519086 0.418650 11.00000 -1.20000
AFIX 0
C36 1 0.728869 0.783986 0.616765 11.00000 0.01667 0.01674 =
0.01333 -0.00307 0.00332 -0.00065
C39 1 0.730502 0.875374 0.517220 11.00000 0.02260 0.01818 =
0.01473 -0.00077 0.00488 0.00101
C10 1 0.856266 0.670157 0.638493 11.00000 0.01198 0.01734 =
0.02117 0.00060 0.00366 -0.00172
C13 1 0.832606 0.514637 0.523821 11.00000 0.01260 0.01858 =
0.02005 0.00161 0.00522 0.00117
C27 1 0.269759 0.680250 0.140592 11.00000 0.01433 0.01930 =
0.02096 0.00435 0.00553 0.00073
AFIX 43
H27 2 0.260666 0.712053 0.160853 11.00000 -1.20000
AFIX 0
C11 1 0.805137 0.673830 0.500914 11.00000 0.01341 0.01758 =
0.02223 0.00410 0.00447 -0.00016
AFIX 43
H11 2 0.785078 0.703834 0.462070 11.00000 -1.20000
AFIX 0
C41 1 0.855915 0.804213 0.605854 11.00000 0.01498 0.02030 =
0.01975 0.00051 0.00429 0.00265
AFIX 43
H41 2 0.942254 0.786587 0.630945 11.00000 -1.20000
AFIX 0
C9 1 0.895564 0.626838 0.696430 11.00000 0.01134 0.02012 =
0.01708 0.00076 0.00162 -0.00039
AFIX 43
H9 2 0.935278 0.624193 0.789208 11.00000 -1.20000
AFIX 0
C22 1 0.533619 0.682571 0.597130 11.00000 0.01484 0.01986 =
0.01918 -0.00010 0.00748 -0.00290
C8 1 0.876347 0.587190 0.617476 11.00000 0.00993 0.01925 =
0.01877 0.00221 0.00312 -0.00015
C21 1 0.458589 0.690868 0.465111 11.00000 0.01499 0.01638 =
0.01984 0.00198 0.00674 -0.00105
AFIX 43
H21 2 0.433677 0.721754 0.434540 11.00000 -1.20000
AFIX 0
C15 1 0.943494 0.512105 0.761646 11.00000 0.01352 0.02181 =
0.01973 0.00144 0.00382 0.00087
AFIX 43
H15 2 0.982088 0.527344 0.843975 11.00000 -1.20000
AFIX 0
C40 1 0.856456 0.848946 0.559544 11.00000 0.01610 0.02199 =
0.01893 -0.00010 0.00547 -0.00120
AFIX 43
H40 2 0.943827 0.862017 0.556349 11.00000 -1.20000
AFIX 0
C23 1 0.561802 0.636335 0.641246 11.00000 0.01407 0.02338 =
0.01473 0.00178 0.00411 -0.00265
AFIX 43
H23 2 0.604063 0.630782 0.732749 11.00000 -1.20000
AFIX 0
C18 1 0.829955 0.465861 0.516214 11.00000 0.01641 0.01860 =
0.02438 -0.00201 0.00537 0.00008
AFIX 43
H18 2 0.792858 0.450233 0.434337 11.00000 -1.20000
AFIX 0
C38 1 0.602423 0.854761 0.518197 11.00000 0.01701 0.02154 =
0.01850 -0.00140 0.00400 0.00476
AFIX 43
H38 2 0.515081 0.871706 0.485986 11.00000 -1.20000
AFIX 0
C17 1 0.883722 0.441346 0.633149 11.00000 0.01779 0.01591 =
0.03168 0.00082 0.00697 0.00088
AFIX 43
H17 2 0.882958 0.408274 0.630841 11.00000 -1.20000
AFIX 0
C32 1 0.567846 0.512291 0.253139 11.00000 0.01790 0.01897 =
0.01811 -0.00176 0.00350 0.00009
AFIX 23
H32A 2 0.517105 0.515118 0.157582 11.00000 -1.20000
H32B 2 0.589248 0.478860 0.272251 11.00000 -1.20000
AFIX 0
C16 1 0.939011 0.463963 0.754315 11.00000 0.01626 0.02167 =
0.02462 0.00684 0.00515 0.00242
AFIX 43
H16 2 0.973894 0.446068 0.832495 11.00000 -1.20000
AFIX 0
C28 1 0.207717 0.663837 0.013765 11.00000 0.01498 0.02514 =
0.01904 0.00616 0.00319 0.00306
AFIX 43
H28 2 0.156497 0.684726 -0.053655 11.00000 -1.20000
AFIX 0
C37 1 0.600954 0.810296 0.565110 11.00000 0.01498 0.02184 =
0.01984 -0.00222 0.00517 -0.00058
AFIX 43
H37 2 0.512048 0.796875 0.562854 11.00000 -1.20000
AFIX 0
C42 1 0.731110 0.922590 0.473773 11.00000 0.02194 0.02429 =
0.01815 0.00059 0.00397 0.00097
C12 1 0.783081 0.635145 0.420231 11.00000 0.01438 0.02168 =
0.01685 0.00340 0.00425 -0.00013
AFIX 43
H12 2 0.748271 0.638199 0.327350 11.00000 -1.20000
AFIX 0
C34 1 0.858264 0.712439 0.723980 11.00000 0.01858 0.01707 =
0.02062 0.00056 -0.00076 -0.00026
AFIX 23
H34A 2 0.868413 0.701739 0.813913 11.00000 -1.20000
H34B 2 0.943460 0.731629 0.729302 11.00000 -1.20000
AFIX 0
C31 1 0.711208 0.538431 0.285350 11.00000 0.01899 0.02347 =
0.01534 -0.00166 0.00544 -0.00025
AFIX 23
H31A 2 0.776169 0.520158 0.250746 11.00000 -1.20000
H31B 2 0.693366 0.568615 0.238387 11.00000 -1.20000
AFIX 0
C35 1 0.599183 0.721476 0.693675 11.00000 0.02213 0.02104 =
0.01829 -0.00066 0.00779 -0.00413
AFIX 23
H35A 2 0.526952 0.746430 0.683172 11.00000 -1.20000
H35B 2 0.623737 0.709203 0.784210 11.00000 -1.20000
AFIX 0
C43 1 0.175293 0.666293 0.561840 11.00000 0.02057 0.02156 =
0.02316 0.00138 0.00715 -0.00150
AFIX 23
H43A 2 0.094804 0.645051 0.557755 11.00000 -1.20000
H43B 2 0.249688 0.648092 0.539858 11.00000 -1.20000
AFIX 0
HKLF 4
REM 240301_1_33po-nc6h4cn_autored_a.res in P2(1)/c
REM wR2 = 0.0904, GooF = S = 1.053, Restrained GooF = 1.053 for all data
REM R1 = 0.0344 for 5247 Fo > 4sig(Fo) and 0.0374 for all 5741 data
REM 388 parameters refined using 0 restraints
END
WGHT 0.0420 1.3432
REM Highest difference peak 0.251, deepest hole -0.372, 1-sigma level 0.050
Q1 1 0.3245 0.5928 0.1437 11.00000 0.05 0.25
Q2 1 0.4438 0.6332 0.4001 11.00000 0.05 0.25
Q3 1 0.7857 0.8625 0.5403 11.00000 0.05 0.24
Q4 1 0.8628 0.5255 0.5905 11.00000 0.05 0.24
Q5 1 0.8447 0.8266 0.5734 11.00000 0.05 0.24
;
_shelx_res_checksum 38822
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.11268(4) 0.71150(2) 0.44555(4) 0.02877(10) Uani d 1 . .
Cl Cl2 0.24825(4) 0.68876(2) 0.72262(3) 0.02901(10) Uani d 1 . .
N N4 0.43170(12) 0.57748(4) 0.31773(11) 0.0156(2) Uani d 1 . .
N N3 0.78473(12) 0.54742(4) 0.42453(11) 0.0174(2) Uani d 1 . .
N N5 0.72941(13) 0.74158(4) 0.67578(11) 0.0185(2) Uani d 1 . .
N N6 0.72965(16) 0.96072(5) 0.44091(14) 0.0309(3) Uani d 1 . .
C C25 0.35580(14) 0.60184(5) 0.20569(13) 0.0160(3) Uani d 1 . .
C C19 0.46491(14) 0.60771(4) 0.42325(13) 0.0152(3) Uani d 1 . .
C C14 0.89025(14) 0.53788(5) 0.64581(13) 0.0166(3) Uani d 1 . .
C C7 0.81370(14) 0.59140(5) 0.47986(13) 0.0163(3) Uani d 1 . .
C C29 0.21940(15) 0.61670(5) -0.01674(14) 0.0199(3) Uani d 1 . .
H H29 0.176380 0.606437 -0.104722 0.024 Uiso calc 1 . .
C C30 0.29201(15) 0.58490(5) 0.07828(13) 0.0182(3) Uani d 1 . .
H H30 0.298223 0.552962 0.057785 0.022 Uiso calc 1 . .
C C24 0.53045(14) 0.59869(5) 0.55677(13) 0.0169(3) Uani d 1 . .
H H24 0.552710 0.567797 0.588433 0.020 Uiso calc 1 . .
C C20 0.42029(14) 0.65335(5) 0.37803(13) 0.0157(3) Uani d 1 . .
C C26 0.34617(14) 0.64906(5) 0.23842(13) 0.0158(3) Uani d 1 . .
C C33 0.46486(15) 0.52786(5) 0.32500(13) 0.0173(3) Uani d 1 . .
H H33A 0.373802 0.510408 0.288448 0.021 Uiso calc 1 . .
H H33B 0.506948 0.519086 0.418650 0.021 Uiso calc 1 . .
C C36 0.72887(15) 0.78399(4) 0.61676(13) 0.0160(3) Uani d 1 . .
C C39 0.73050(16) 0.87537(5) 0.51722(13) 0.0188(3) Uani d 1 . .
C C10 0.85627(14) 0.67016(5) 0.63849(13) 0.0173(3) Uani d 1 . .
C C13 0.83261(14) 0.51464(5) 0.52382(13) 0.0171(3) Uani d 1 . .
C C27 0.26976(15) 0.68025(5) 0.14059(13) 0.0183(3) Uani d 1 . .
H H27 0.260666 0.712053 0.160853 0.022 Uiso calc 1 . .
C C11 0.80514(14) 0.67383(5) 0.50091(14) 0.0181(3) Uani d 1 . .
H H11 0.785078 0.703834 0.462070 0.022 Uiso calc 1 . .
C C41 0.85592(15) 0.80421(5) 0.60585(13) 0.0187(3) Uani d 1 . .
H H41 0.942254 0.786587 0.630945 0.022 Uiso calc 1 . .
C C9 0.89556(14) 0.62684(5) 0.69643(13) 0.0169(3) Uani d 1 . .
H H9 0.935278 0.624193 0.789208 0.020 Uiso calc 1 . .
C C22 0.53362(15) 0.68257(5) 0.59713(13) 0.0175(3) Uani d 1 . .
C C8 0.87635(14) 0.58719(5) 0.61748(13) 0.0164(3) Uani d 1 . .
C C21 0.45859(15) 0.69087(4) 0.46511(13) 0.0168(3) Uani d 1 . .
H H21 0.433677 0.721754 0.434540 0.020 Uiso calc 1 . .
C C15 0.94349(15) 0.51210(5) 0.76165(14) 0.0187(3) Uani d 1 . .
H H15 0.982088 0.527344 0.843975 0.022 Uiso calc 1 . .
C C40 0.85646(15) 0.84895(5) 0.55954(13) 0.0191(3) Uani d 1 . .
H H40 0.943827 0.862017 0.556349 0.023 Uiso calc 1 . .
C C23 0.56180(14) 0.63634(5) 0.64125(13) 0.0175(3) Uani d 1 . .
H H23 0.604063 0.630782 0.732749 0.021 Uiso calc 1 . .
C C18 0.82995(15) 0.46586(5) 0.51621(14) 0.0201(3) Uani d 1 . .
H H18 0.792858 0.450233 0.434337 0.024 Uiso calc 1 . .
C C38 0.60242(15) 0.85476(5) 0.51820(13) 0.0195(3) Uani d 1 . .
H H38 0.515081 0.871706 0.485986 0.023 Uiso calc 1 . .
C C17 0.88372(15) 0.44135(5) 0.63315(15) 0.0221(3) Uani d 1 . .
H H17 0.882958 0.408274 0.630841 0.026 Uiso calc 1 . .
C C32 0.56785(15) 0.51229(5) 0.25314(14) 0.0189(3) Uani d 1 . .
H H32A 0.517105 0.515118 0.157582 0.023 Uiso calc 1 . .
H H32B 0.589248 0.478860 0.272251 0.023 Uiso calc 1 . .
C C16 0.93901(15) 0.46396(5) 0.75432(14) 0.0212(3) Uani d 1 . .
H H16 0.973894 0.446068 0.832495 0.025 Uiso calc 1 . .
C C28 0.20772(15) 0.66384(5) 0.01377(14) 0.0203(3) Uani d 1 . .
H H28 0.156497 0.684726 -0.053655 0.024 Uiso calc 1 . .
C C37 0.60095(15) 0.81030(5) 0.56511(14) 0.0190(3) Uani d 1 . .
H H37 0.512048 0.796875 0.562854 0.023 Uiso calc 1 . .
C C42 0.73111(16) 0.92259(5) 0.47377(14) 0.0221(3) Uani d 1 . .
C C12 0.78308(15) 0.63514(5) 0.42023(13) 0.0178(3) Uani d 1 . .
H H12 0.748271 0.638199 0.327350 0.021 Uiso calc 1 . .
C C34 0.85826(16) 0.71244(5) 0.72398(14) 0.0205(3) Uani d 1 . .
H H34A 0.868413 0.701739 0.813913 0.025 Uiso calc 1 . .
H H34B 0.943460 0.731629 0.729302 0.025 Uiso calc 1 . .
C C31 0.71121(15) 0.53843(5) 0.28535(13) 0.0193(3) Uani d 1 . .
H H31A 0.776169 0.520158 0.250746 0.023 Uiso calc 1 . .
H H31B 0.693366 0.568615 0.238387 0.023 Uiso calc 1 . .
C C35 0.59918(16) 0.72148(5) 0.69368(14) 0.0202(3) Uani d 1 . .
H H35A 0.526952 0.746430 0.683172 0.024 Uiso calc 1 . .
H H35B 0.623737 0.709203 0.784210 0.024 Uiso calc 1 . .
C C43 0.17529(16) 0.66629(5) 0.56184(14) 0.0218(3) Uani d 1 . .
H H43A 0.094804 0.645051 0.557755 0.026 Uiso calc 1 . .
H H43B 0.249688 0.648092 0.539858 0.026 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.02377(19) 0.0329(2) 0.02753(19) 0.00193(14) 0.00544(15) 0.00996(14)
Cl2 0.0303(2) 0.0375(2) 0.01966(18) -0.00441(15) 0.00875(15) -0.00085(14)
N4 0.0151(5) 0.0157(5) 0.0147(5) -0.0003(4) 0.0031(4) 0.0019(4)
N3 0.0157(6) 0.0180(5) 0.0174(6) -0.0003(4) 0.0038(5) -0.0001(4)
N5 0.0164(6) 0.0164(5) 0.0207(6) -0.0009(4) 0.0035(5) 0.0002(4)
N6 0.0323(8) 0.0246(7) 0.0336(7) 0.0020(5) 0.0076(6) 0.0075(6)
C25 0.0118(6) 0.0192(6) 0.0170(6) -0.0011(5) 0.0046(5) 0.0032(5)
C19 0.0123(6) 0.0163(6) 0.0178(6) -0.0020(5) 0.0057(5) -0.0001(5)
C14 0.0107(6) 0.0178(6) 0.0210(7) 0.0000(5) 0.0049(5) -0.0001(5)
C7 0.0112(6) 0.0191(6) 0.0188(6) -0.0005(5) 0.0050(5) -0.0001(5)
C29 0.0144(6) 0.0274(7) 0.0167(6) -0.0012(5) 0.0033(5) 0.0006(5)
C30 0.0151(6) 0.0206(6) 0.0183(6) -0.0017(5) 0.0047(5) -0.0010(5)
C24 0.0142(6) 0.0178(6) 0.0184(6) -0.0014(5) 0.0049(5) 0.0038(5)
C20 0.0125(6) 0.0179(6) 0.0169(6) -0.0003(5) 0.0052(5) 0.0031(5)
C26 0.0119(6) 0.0190(6) 0.0168(6) -0.0015(5) 0.0048(5) 0.0022(5)
C33 0.0167(6) 0.0154(6) 0.0186(6) -0.0003(5) 0.0043(5) 0.0021(5)
C36 0.0167(6) 0.0167(6) 0.0133(6) -0.0006(5) 0.0033(5) -0.0031(5)
C39 0.0226(7) 0.0182(6) 0.0147(6) 0.0010(5) 0.0049(5) -0.0008(5)
C10 0.0120(6) 0.0173(6) 0.0212(7) -0.0017(5) 0.0037(5) 0.0006(5)
C13 0.0126(6) 0.0186(6) 0.0200(6) 0.0012(5) 0.0052(5) 0.0016(5)
C27 0.0143(6) 0.0193(6) 0.0210(7) 0.0007(5) 0.0055(5) 0.0044(5)
C11 0.0134(6) 0.0176(6) 0.0222(7) -0.0002(5) 0.0045(5) 0.0041(5)
C41 0.0150(7) 0.0203(7) 0.0197(7) 0.0026(5) 0.0043(5) 0.0005(5)
C9 0.0113(6) 0.0201(6) 0.0171(6) -0.0004(5) 0.0016(5) 0.0008(5)
C22 0.0148(6) 0.0199(6) 0.0192(6) -0.0029(5) 0.0075(5) -0.0001(5)
C8 0.0099(6) 0.0193(6) 0.0188(6) -0.0001(5) 0.0031(5) 0.0022(5)
C21 0.0150(6) 0.0164(6) 0.0198(7) -0.0010(5) 0.0067(5) 0.0020(5)
C15 0.0135(6) 0.0218(7) 0.0197(7) 0.0009(5) 0.0038(5) 0.0014(5)
C40 0.0161(7) 0.0220(7) 0.0189(6) -0.0012(5) 0.0055(5) -0.0001(5)
C23 0.0141(6) 0.0234(7) 0.0147(6) -0.0027(5) 0.0041(5) 0.0018(5)
C18 0.0164(7) 0.0186(7) 0.0244(7) 0.0001(5) 0.0054(6) -0.0020(5)
C38 0.0170(7) 0.0215(7) 0.0185(6) 0.0048(5) 0.0040(5) -0.0014(5)
C17 0.0178(7) 0.0159(6) 0.0317(8) 0.0009(5) 0.0070(6) 0.0008(6)
C32 0.0179(7) 0.0190(6) 0.0181(6) 0.0001(5) 0.0035(5) -0.0018(5)
C16 0.0163(7) 0.0217(7) 0.0246(7) 0.0024(5) 0.0052(6) 0.0068(6)
C28 0.0150(6) 0.0251(7) 0.0190(7) 0.0031(5) 0.0032(5) 0.0062(5)
C37 0.0150(6) 0.0218(7) 0.0198(7) -0.0006(5) 0.0052(5) -0.0022(5)
C42 0.0219(7) 0.0243(7) 0.0182(7) 0.0010(6) 0.0040(6) 0.0006(6)
C12 0.0144(6) 0.0217(7) 0.0169(6) -0.0001(5) 0.0042(5) 0.0034(5)
C34 0.0186(7) 0.0171(6) 0.0206(7) -0.0003(5) -0.0008(6) 0.0006(5)
C31 0.0190(7) 0.0235(7) 0.0153(6) -0.0003(5) 0.0054(5) -0.0017(5)
C35 0.0221(7) 0.0210(7) 0.0183(6) -0.0041(5) 0.0078(6) -0.0007(5)
C43 0.0206(7) 0.0216(7) 0.0232(7) -0.0015(5) 0.0072(6) 0.0014(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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.1077
0 -1 2 0.1695
0 -2 -1 0.0888
0 2 1 0.1900
1 2 -2 0.1121
-1 -2 2 0.1432
0 1 0 0.1640
0 -1 0 0.0995
-2 0 1 0.1057
-1 2 0 0.1282
1 -2 0 0.1131
-1 0 0 0.1006
1 0 0 0.1216
2 2 -1 0.1293
-2 -2 1 0.1169
2 -1 -2 0.0805
1 2 -1 0.1227
-1 -2 1 0.1333
-1 1 1 0.1407
-1 -1 -1 0.0726
1 1 1 0.1540
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
C25 N4 C33 . . 126.04(11) ?
C19 N4 C25 . . 108.37(11) ?
C19 N4 C33 . . 125.51(11) ?
C7 N3 C13 . . 108.45(11) ?
C7 N3 C31 . . 124.50(11) ?
C13 N3 C31 . . 127.02(11) ?
C36 N5 C34 . . 122.81(12) ?
C36 N5 C35 . . 122.37(11) ?
C34 N5 C35 . . 114.81(11) ?
N4 C25 C30 . . 128.48(12) ?
N4 C25 C26 . . 109.19(11) ?
C30 C25 C26 . . 122.30(12) ?
N4 C19 C24 . . 129.57(12) ?
N4 C19 C20 . . 109.55(11) ?
C24 C19 C20 . . 120.88(12) ?
C13 C14 C8 . . 106.50(11) ?
C15 C14 C13 . . 119.90(12) ?
C15 C14 C8 . . 133.59(13) ?
N3 C7 C8 . . 109.36(11) ?
N3 C7 C12 . . 129.63(13) ?
C12 C7 C8 . . 120.91(12) ?
C30 C29 H29 . . 119.2 ?
C30 C29 C28 . . 121.61(13) ?
C28 C29 H29 . . 119.2 ?
C25 C30 H30 . . 121.5 ?
C29 C30 C25 . . 117.06(13) ?
C29 C30 H30 . . 121.5 ?
C19 C24 H24 . . 121.2 ?
C23 C24 C19 . . 117.55(12) ?
C23 C24 H24 . . 121.2 ?
C19 C20 C26 . . 105.85(11) ?
C21 C20 C19 . . 119.80(12) ?
C21 C20 C26 . . 134.23(12) ?
C25 C26 C20 . . 106.80(11) ?
C27 C26 C25 . . 119.31(12) ?
C27 C26 C20 . . 133.84(13) ?
N4 C33 H33A . . 108.4 ?
N4 C33 H33B . . 108.4 ?
N4 C33 C32 . . 115.60(11) ?
H33A C33 H33B . . 107.4 ?
C32 C33 H33A . . 108.4 ?
C32 C33 H33B . . 108.4 ?
N5 C36 C41 . . 122.10(12) ?
N5 C36 C37 . . 121.52(12) ?
C37 C36 C41 . . 116.38(12) ?
C40 C39 C42 . . 121.43(13) ?
C38 C39 C40 . . 118.38(12) ?
C38 C39 C42 . . 120.19(13) ?
C11 C10 C34 . . 120.56(12) ?
C9 C10 C11 . . 119.51(12) ?
C9 C10 C34 . . 119.77(12) ?
N3 C13 C14 . . 109.14(11) ?
N3 C13 C18 . . 129.61(13) ?
C18 C13 C14 . . 121.25(13) ?
C26 C27 H27 . . 120.6 ?
C28 C27 C26 . . 118.72(13) ?
C28 C27 H27 . . 120.6 ?
C10 C11 H11 . . 119.0 ?
C12 C11 C10 . . 122.09(12) ?
C12 C11 H11 . . 119.0 ?
C36 C41 H41 . . 119.4 ?
C40 C41 C36 . . 121.28(13) ?
C40 C41 H41 . . 119.4 ?
C10 C9 H9 . . 120.2 ?
C10 C9 C8 . . 119.60(12) ?
C8 C9 H9 . . 120.2 ?
C21 C22 C23 . . 119.13(12) ?
C21 C22 C35 . . 122.58(12) ?
C23 C22 C35 . . 118.02(12) ?
C7 C8 C14 . . 106.51(12) ?
C9 C8 C14 . . 133.26(12) ?
C9 C8 C7 . . 119.69(12) ?
C20 C21 H21 . . 120.3 ?
C22 C21 C20 . . 119.39(12) ?
C22 C21 H21 . . 120.3 ?
C14 C15 H15 . . 120.6 ?
C16 C15 C14 . . 118.83(13) ?
C16 C15 H15 . . 120.6 ?
C39 C40 H40 . . 119.5 ?
C41 C40 C39 . . 121.05(13) ?
C41 C40 H40 . . 119.5 ?
C24 C23 C22 . . 122.61(12) ?
C24 C23 H23 . . 118.7 ?
C22 C23 H23 . . 118.7 ?
C13 C18 H18 . . 121.3 ?
C17 C18 C13 . . 117.32(13) ?
C17 C18 H18 . . 121.3 ?
C39 C38 H38 . . 119.5 ?
C37 C38 C39 . . 120.95(13) ?
C37 C38 H38 . . 119.5 ?
C18 C17 H17 . . 119.1 ?
C18 C17 C16 . . 121.88(13) ?
C16 C17 H17 . . 119.1 ?
C33 C32 H32A . . 108.0 ?
C33 C32 H32B . . 108.0 ?
C33 C32 C31 . . 117.11(11) ?
H32A C32 H32B . . 107.3 ?
C31 C32 H32A . . 108.0 ?
C31 C32 H32B . . 108.0 ?
C15 C16 C17 . . 120.80(13) ?
C15 C16 H16 . . 119.6 ?
C17 C16 H16 . . 119.6 ?
C29 C28 H28 . . 119.5 ?
C27 C28 C29 . . 120.98(13) ?
C27 C28 H28 . . 119.5 ?
C36 C37 H37 . . 119.2 ?
C38 C37 C36 . . 121.62(13) ?
C38 C37 H37 . . 119.2 ?
N6 C42 C39 . . 178.31(16) ?
C7 C12 H12 . . 121.1 ?
C11 C12 C7 . . 117.82(12) ?
C11 C12 H12 . . 121.1 ?
N5 C34 C10 . . 113.76(11) ?
N5 C34 H34A . . 108.8 ?
N5 C34 H34B . . 108.8 ?
C10 C34 H34A . . 108.8 ?
C10 C34 H34B . . 108.8 ?
H34A C34 H34B . . 107.7 ?
N3 C31 C32 . . 115.44(11) ?
N3 C31 H31A . . 108.4 ?
N3 C31 H31B . . 108.4 ?
C32 C31 H31A . . 108.4 ?
C32 C31 H31B . . 108.4 ?
H31A C31 H31B . . 107.5 ?
N5 C35 C22 . . 113.03(11) ?
N5 C35 H35A . . 109.0 ?
N5 C35 H35B . . 109.0 ?
C22 C35 H35A . . 109.0 ?
C22 C35 H35B . . 109.0 ?
H35A C35 H35B . . 107.8 ?
Cl1 C43 H43A . . 109.4 ?
Cl1 C43 H43B . . 109.4 ?
Cl2 C43 Cl1 . . 111.25(8) ?
Cl2 C43 H43A . . 109.4 ?
Cl2 C43 H43B . . 109.4 ?
H43A C43 H43B . . 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C43 . 1.7693(15) ?
Cl2 C43 . 1.7664(15) ?
N4 C25 . 1.3840(17) ?
N4 C19 . 1.3821(17) ?
N4 C33 . 1.4581(17) ?
N3 C7 . 1.3859(17) ?
N3 C13 . 1.3869(17) ?
N3 C31 . 1.4594(17) ?
N5 C36 . 1.3731(17) ?
N5 C34 . 1.4664(18) ?
N5 C35 . 1.4759(18) ?
N6 C42 . 1.150(2) ?
C25 C30 . 1.3972(19) ?
C25 C26 . 1.4123(19) ?
C19 C24 . 1.3951(19) ?
C19 C20 . 1.4172(18) ?
C14 C13 . 1.4170(19) ?
C14 C8 . 1.4454(18) ?
C14 C15 . 1.3975(19) ?
C7 C8 . 1.4128(19) ?
C7 C12 . 1.3983(19) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.384(2) ?
C29 C28 . 1.407(2) ?
C30 H30 . 0.9500 ?
C24 H24 . 0.9500 ?
C24 C23 . 1.3816(19) ?
C20 C26 . 1.4468(18) ?
C20 C21 . 1.3971(19) ?
C26 C27 . 1.4004(19) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C33 C32 . 1.5307(19) ?
C36 C41 . 1.4193(19) ?
C36 C37 . 1.4178(19) ?
C39 C40 . 1.398(2) ?
C39 C38 . 1.397(2) ?
C39 C42 . 1.435(2) ?
C10 C11 . 1.4051(19) ?
C10 C9 . 1.3889(19) ?
C10 C34 . 1.5203(19) ?
C13 C18 . 1.4028(19) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.385(2) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.383(2) ?
C41 H41 . 0.9500 ?
C41 C40 . 1.3787(19) ?
C9 H9 . 0.9500 ?
C9 C8 . 1.3966(19) ?
C22 C21 . 1.3926(19) ?
C22 C23 . 1.4070(19) ?
C22 C35 . 1.5193(19) ?
C21 H21 . 0.9500 ?
C15 H15 . 0.9500 ?
C15 C16 . 1.385(2) ?
C40 H40 . 0.9500 ?
C23 H23 . 0.9500 ?
C18 H18 . 0.9500 ?
C18 C17 . 1.388(2) ?
C38 H38 . 0.9500 ?
C38 C37 . 1.375(2) ?
C17 H17 . 0.9500 ?
C17 C16 . 1.399(2) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C32 C31 . 1.5357(19) ?
C16 H16 . 0.9500 ?
C28 H28 . 0.9500 ?
C37 H37 . 0.9500 ?
C12 H12 . 0.9500 ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
C12 H12 Cg1 . . 4_564 0.95 2.93 3.8374(15) 159 yes
C33 H33A Cg2 . . 3_666 0.99 2.91 3.6402(17) 131 yes
C43 H43A Cg3 . . 1_455 0.99 2.56 3.4632(17) 151 yes
C43 H43B Cg4 . . . 0.99 2.54 3.4277(17) 149 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
N4 C25 C30 C29 . . . . 178.84(13) ?
N4 C25 C26 C20 . . . . -0.08(14) ?
N4 C25 C26 C27 . . . . -178.07(12) ?
N4 C19 C24 C23 . . . . 174.81(13) ?
N4 C19 C20 C26 . . . . 4.64(14) ?
N4 C19 C20 C21 . . . . -172.03(12) ?
N4 C33 C32 C31 . . . . 52.46(16) ?
N3 C7 C8 C14 . . . . 2.03(15) ?
N3 C7 C8 C9 . . . . -170.61(12) ?
N3 C7 C12 C11 . . . . 170.84(13) ?
N3 C13 C18 C17 . . . . -178.94(14) ?
N5 C36 C41 C40 . . . . -172.75(13) ?
N5 C36 C37 C38 . . . . 173.22(12) ?
C25 N4 C19 C24 . . . . 174.70(13) ?
C25 N4 C19 C20 . . . . -4.79(14) ?
C25 N4 C33 C32 . . . . 66.61(17) ?
C25 C26 C27 C28 . . . . -1.04(19) ?
C19 N4 C25 C30 . . . . -175.24(13) ?
C19 N4 C25 C26 . . . . 2.97(14) ?
C19 N4 C33 C32 . . . . -116.79(14) ?
C19 C24 C23 C22 . . . . -1.7(2) ?
C19 C20 C26 C25 . . . . -2.74(14) ?
C19 C20 C26 C27 . . . . 174.83(14) ?
C19 C20 C21 C22 . . . . -3.50(19) ?
C14 C13 C18 C17 . . . . 1.1(2) ?
C14 C15 C16 C17 . . . . 0.7(2) ?
C7 N3 C13 C14 . . . . 1.47(15) ?
C7 N3 C13 C18 . . . . -178.50(14) ?
C7 N3 C31 C32 . . . . -117.55(14) ?
C30 C25 C26 C20 . . . . 178.27(12) ?
C30 C25 C26 C27 . . . . 0.3(2) ?
C30 C29 C28 C27 . . . . 0.5(2) ?
C24 C19 C20 C26 . . . . -174.91(12) ?
C24 C19 C20 C21 . . . . 8.43(19) ?
C20 C19 C24 C23 . . . . -5.75(19) ?
C20 C26 C27 C28 . . . . -178.37(14) ?
C26 C25 C30 C29 . . . . 0.8(2) ?
C26 C20 C21 C22 . . . . -179.02(14) ?
C26 C27 C28 C29 . . . . 0.7(2) ?
C33 N4 C25 C30 . . . . 1.8(2) ?
C33 N4 C25 C26 . . . . -179.94(12) ?
C33 N4 C19 C24 . . . . -2.4(2) ?
C33 N4 C19 C20 . . . . 178.11(12) ?
C33 C32 C31 N3 . . . . 43.94(17) ?
C36 N5 C34 C10 . . . . -106.00(14) ?
C36 N5 C35 C22 . . . . 104.09(15) ?
C36 C41 C40 C39 . . . . -2.3(2) ?
C39 C38 C37 C36 . . . . 1.4(2) ?
C10 C11 C12 C7 . . . . -0.1(2) ?
C10 C9 C8 C14 . . . . -171.95(14) ?
C10 C9 C8 C7 . . . . -1.7(2) ?
C13 N3 C7 C8 . . . . -2.19(15) ?
C13 N3 C7 C12 . . . . -178.57(14) ?
C13 N3 C31 C32 . . . . 60.02(18) ?
C13 C14 C8 C7 . . . . -1.10(14) ?
C13 C14 C8 C9 . . . . 170.10(14) ?
C13 C14 C15 C16 . . . . 0.2(2) ?
C13 C18 C17 C16 . . . . -0.2(2) ?
C11 C10 C9 C8 . . . . -3.5(2) ?
C11 C10 C34 N5 . . . . 41.35(18) ?
C41 C36 C37 C38 . . . . -5.8(2) ?
C9 C10 C11 C12 . . . . 4.5(2) ?
C9 C10 C34 N5 . . . . -134.01(13) ?
C8 C14 C13 N3 . . . . -0.20(15) ?
C8 C14 C13 C18 . . . . 179.77(12) ?
C8 C14 C15 C16 . . . . 179.01(14) ?
C8 C7 C12 C11 . . . . -5.2(2) ?
C21 C20 C26 C25 . . . . 173.22(14) ?
C21 C20 C26 C27 . . . . -9.2(3) ?
C21 C22 C23 C24 . . . . 6.5(2) ?
C21 C22 C35 N5 . . . . -73.73(17) ?
C15 C14 C13 N3 . . . . 178.90(12) ?
C15 C14 C13 C18 . . . . -1.1(2) ?
C15 C14 C8 C7 . . . . 179.97(14) ?
C15 C14 C8 C9 . . . . -8.8(3) ?
C40 C39 C38 C37 . . . . 2.9(2) ?
C23 C22 C21 C20 . . . . -3.69(19) ?
C23 C22 C35 N5 . . . . 100.31(14) ?
C18 C17 C16 C15 . . . . -0.7(2) ?
C38 C39 C40 C41 . . . . -2.4(2) ?
C28 C29 C30 C25 . . . . -1.2(2) ?
C37 C36 C41 C40 . . . . 6.31(19) ?
C42 C39 C40 C41 . . . . 177.50(13) ?
C42 C39 C38 C37 . . . . -177.01(13) ?
C12 C7 C8 C14 . . . . 178.78(12) ?
C12 C7 C8 C9 . . . . 6.1(2) ?
C34 N5 C36 C41 . . . . -4.27(19) ?
C34 N5 C36 C37 . . . . 176.72(12) ?
C34 N5 C35 C22 . . . . -75.00(15) ?
C34 C10 C11 C12 . . . . -170.87(13) ?
C34 C10 C9 C8 . . . . 171.90(12) ?
C31 N3 C7 C8 . . . . 175.76(12) ?
C31 N3 C7 C12 . . . . -0.6(2) ?
C31 N3 C13 C14 . . . . -176.42(12) ?
C31 N3 C13 C18 . . . . 3.6(2) ?
C35 N5 C36 C41 . . . . 176.71(12) ?
C35 N5 C36 C37 . . . . -2.29(19) ?
C35 N5 C34 C10 . . . . 73.08(15) ?
C35 C22 C21 C20 . . . . 170.28(12) ?
C35 C22 C23 C24 . . . . -167.77(13) ?