#------------------------------------------------------------------------------
#$Date: 2021-10-14 05:30:14 +0300 (Thu, 14 Oct 2021) $
#$Revision: 269940 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243938.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_2243938
loop_
_publ_author_name
'Domasevitch, Kostiantyn V.'
'Ponomarova, Vira V.'
_publ_section_title
;
Isostructural rubidium and caesium
4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering
with polynitro energetic species
;
_journal_coeditor_code HB7988
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021010227
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Cs (C6 H N8 O8)]'
_chemical_formula_moiety 'C6 H Cs N8 O8'
_chemical_formula_sum 'C6 H Cs N8 O8'
_chemical_formula_weight 446.06
_chemical_name_systematic
;
Poly[[\m~4~-4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazol-1-ido]caesium]
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/1
_cell_angle_alpha 90
_cell_angle_beta 113.766(8)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 19.944(2)
_cell_length_b 8.6307(7)
_cell_length_c 16.2083(17)
_cell_measurement_reflns_used 8000
_cell_measurement_temperature 213(2)
_cell_measurement_theta_max 27.795
_cell_measurement_theta_min 2.232
_cell_volume 2553.4(5)
_computing_cell_refinement
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_collection
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_reduction
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type 'Stoe IPDS'
_diffrn_measurement_method '\f oscillation scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0415
_diffrn_reflns_av_unetI/netI 0.0332
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 9014
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.795
_diffrn_reflns_theta_min 2.232
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 2.966
_exptl_absorpt_correction_T_max 0.7718
_exptl_absorpt_correction_T_min 0.6765
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 2.321
_exptl_crystal_description prism
_exptl_crystal_F_000 1696
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.160
_exptl_crystal_size_min 0.140
_refine_diff_density_max 0.669
_refine_diff_density_min -0.766
_refine_ls_extinction_coef 0.00151(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/1 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref 1.207
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 211
_refine_ls_number_reflns 2990
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.207
_refine_ls_R_factor_all 0.0327
_refine_ls_R_factor_gt 0.0268
_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^)+(0.0214P)^2^+3.9320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0579
_refine_ls_wR_factor_ref 0.0600
_reflns_number_gt 2686
_reflns_number_total 2990
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb7988sup1.cif
_cod_data_source_block 2
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2243938
_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 0.588
_shelx_estimated_absorpt_t_max 0.682
_shelx_hkl_file
;
26 0 -7 71.40 19.90
26 0 -7 49.99 21.07
26 0 -8 1459.62 25.32
26 0 -8 1528.62 28.66
26 0 -9 34.33 20.27
26 0 -9 25.50 26.84
26 0 -10 176.79 23.21
26 0 -10 185.13 20.63
25 1 -3 54.96 19.85
25 -1 -3 72.51 18.41
25 -1 -3 43.93 19.97
25 -1 -4 108.59 19.95
25 1 -4 97.16 23.92
25 1 -4 101.75 19.26
25 -1 -4 67.64 22.27
25 1 -5 151.08 20.21
25 -1 -5 179.53 20.97
25 1 -5 162.20 19.34
25 -1 -5 143.57 22.74
25 1 -6 775.79 21.97
25 -1 -6 775.50 24.16
25 -1 -6 773.86 22.54
25 1 -6 846.57 25.74
25 1 -7 287.36 20.60
25 -1 -7 269.96 21.77
25 1 -7 239.09 24.99
25 -1 -7 276.29 19.22
25 1 -8 -1.01 20.54
25 -1 -8 -12.04 26.34
25 1 -8 20.03 19.61
25 -1 -8 0.15 18.66
25 -1 -9 104.23 19.34
25 1 -9 122.44 20.06
25 -1 -9 109.64 27.58
25 1 -9 101.02 25.72
25 1 -10 886.71 26.10
25 -1 -10 900.12 25.10
25 -1 -10 887.51 21.69
25 1 -10 818.11 23.76
25 1 -11 210.15 27.62
25 -1 -11 207.32 19.35
25 -1 -11 197.41 28.97
25 -1 -12 62.37 24.32
25 1 -12 54.67 27.70
25 -1 -12 66.57 23.18
25 -1 -13 10.14 30.78
25 -1 -13 24.18 18.73
25 1 -13 22.66 22.54
25 1 -13 10.05 23.21
25 -3 -6 266.65 23.55
25 -3 -7 407.28 19.23
25 -3 -7 450.59 24.47
25 3 -7 427.08 21.88
25 -3 -8 83.11 24.14
25 -3 -8 83.90 18.76
25 3 -8 70.39 20.75
25 3 -9 718.53 27.33
25 -3 -9 759.33 31.50
25 3 -9 707.77 26.44
25 -3 -9 619.56 23.94
25 3 -10 249.42 26.57
25 -3 -10 266.00 19.58
25 -3 -10 259.46 25.75
25 3 -10 250.04 25.21
24 0 -1 -0.85 19.42
24 0 -2 -8.97 19.02
24 0 -2 15.72 22.18
24 0 -3 87.05 19.26
24 0 -3 68.19 18.41
24 0 -4 2203.88 24.45
24 0 -4 2116.03 25.55
24 0 -5 51.25 19.63
24 0 -5 56.83 18.28
24 0 -6 93.97 18.44
24 0 -6 98.74 19.93
24 0 -7 -3.59 19.85
24 0 -7 44.74 18.76
24 0 -8 766.50 22.65
24 0 -8 731.19 24.98
24 0 -9 17.92 18.65
24 0 -9 47.02 25.80
24 0 -10 88.50 27.20
24 0 -10 99.53 18.70
24 0 -11 14.67 22.47
24 0 -11 25.96 18.14
24 0 -12 1086.32 31.30
24 0 -12 1057.04 24.64
24 0 -13 17.12 17.77
24 0 -13 20.59 24.00
24 0 -14 145.34 25.20
24 0 -15 15.95 25.67
24 2 -1 150.64 20.09
24 -2 -2 22.04 17.87
24 2 -2 40.40 23.66
24 -2 -2 10.35 20.33
24 -2 -3 234.61 20.88
24 2 -3 230.65 19.65
24 -2 -3 223.09 22.20
24 -2 -4 793.17 19.53
24 -2 -4 816.25 27.18
24 2 -4 830.54 21.50
24 2 -5 485.46 24.98
24 -2 -5 441.68 18.37
24 -2 -5 479.17 21.96
24 2 -5 505.75 24.85
24 2 -6 20.83 19.50
24 2 -6 54.71 23.64
24 -2 -6 55.05 17.83
24 -2 -6 56.56 21.64
24 -2 -7 242.15 22.25
24 2 -7 253.50 20.45
24 2 -7 232.55 24.52
24 -2 -7 266.56 22.31
24 -2 -8 991.41 24.79
24 2 -8 992.29 26.54
24 2 -8 915.89 22.53
24 -2 -8 904.65 20.32
24 -2 -9 91.08 23.08
24 -2 -9 101.49 17.94
24 2 -9 82.33 25.04
24 -2 -10 15.65 17.79
24 2 -10 0.26 25.09
24 -2 -10 17.18 28.85
24 -2 -11 203.67 18.58
24 2 -11 208.38 26.38
24 2 -11 194.82 22.88
24 -2 -11 240.76 24.77
24 2 -12 746.21 28.57
24 -2 -12 735.17 20.11
24 2 -12 671.12 24.01
24 -2 -13 349.07 22.75
24 2 -13 366.91 28.18
24 2 -13 345.25 22.53
24 2 -14 22.79 33.07
24 -2 -14 14.19 17.82
24 2 -14 7.63 20.78
24 4 -5 269.78 21.49
24 -4 -5 273.28 29.29
24 4 -6 291.04 25.88
24 -4 -6 261.17 18.22
24 -4 -6 351.01 29.81
24 4 -7 93.56 24.92
24 -4 -7 91.75 30.14
24 4 -7 50.35 24.91
24 -4 -7 99.60 18.00
24 4 -8 76.88 24.46
24 -4 -8 62.42 30.79
24 4 -8 79.17 24.74
24 -4 -8 51.66 17.79
24 -4 -9 585.65 19.40
24 4 -9 592.01 27.32
24 4 -9 634.11 26.11
24 4 -10 49.59 23.22
24 4 -10 269.83 21.64
24 -4 -10 241.59 18.71
24 4 -11 227.87 26.03
23 1 -1 169.65 19.01
23 -1 -1 154.71 23.78
23 -1 -1 142.57 18.06
23 -1 -2 1508.23 22.87
23 1 -2 1515.51 22.98
23 -1 -2 1473.74 24.53
23 1 -3 151.97 18.95
23 -1 -3 158.16 19.50
23 -1 -3 128.27 17.75
23 -1 -4 33.35 17.19
23 -1 -4 56.33 19.40
23 1 -4 33.97 18.59
23 1 -4 37.79 22.21
23 -1 -5 73.28 17.43
23 -1 -5 76.19 24.36
23 1 -5 53.61 19.06
23 1 -5 54.95 18.54
23 1 -6 1514.52 26.45
23 -1 -6 1427.41 25.08
23 -1 -6 1471.63 24.16
23 1 -6 1487.43 23.70
23 -1 -7 53.67 17.73
23 1 -7 59.96 19.39
23 1 -7 69.18 22.61
23 -1 -7 56.13 20.48
23 1 -8 10.70 24.52
23 -1 -8 35.51 17.47
23 -1 -8 18.06 20.83
23 1 -8 0.99 18.69
23 1 -9 129.72 22.60
23 -1 -9 100.52 21.81
23 1 -9 80.78 24.97
23 -1 -9 139.26 22.00
23 -1 -10 1298.55 21.30
23 1 -10 1341.54 25.95
23 1 -10 1353.61 25.42
23 -1 -10 1443.16 26.61
23 -1 -11 71.52 21.48
23 -1 -11 73.02 22.87
23 1 -11 99.13 26.58
23 -1 -12 117.63 17.47
23 1 -12 100.93 27.48
23 -1 -13 140.40 17.46
23 1 -13 179.85 28.64
23 1 -13 133.77 21.05
23 1 -14 463.94 25.36
23 1 -14 396.50 21.31
23 -1 -14 394.70 18.02
23 -1 -15 60.14 20.26
23 1 -15 50.75 20.09
23 1 -15 90.00 30.48
23 1 -16 11.72 25.80
23 1 -16 14.99 20.20
23 3 -1 112.93 19.64
23 -3 -1 109.61 21.45
23 -3 -1 114.43 18.51
23 -3 -2 373.00 21.87
23 3 -2 384.91 20.62
23 -3 -2 394.80 18.47
23 -3 -3 445.60 22.24
23 -3 -3 373.78 18.24
23 3 -3 409.46 25.26
23 -3 -4 89.07 26.86
23 -3 -4 64.67 21.46
23 3 -4 58.02 19.78
23 3 -5 952.94 26.33
23 -3 -5 858.83 19.41
23 -3 -5 1002.29 24.17
23 3 -6 474.72 24.98
23 -3 -6 387.58 21.61
23 -3 -6 421.79 23.37
23 3 -6 419.45 24.94
23 3 -7 312.68 24.69
23 -3 -7 284.12 17.63
23 -3 -7 325.70 28.41
23 3 -8 130.58 20.14
23 -3 -8 122.92 21.13
23 3 -8 154.74 23.76
23 -3 -8 170.52 28.56
23 3 -9 227.17 23.51
23 -3 -9 198.06 17.42
23 3 -9 212.45 24.75
23 3 -10 183.33 24.84
23 -3 -10 139.70 17.52
23 3 -10 168.95 22.45
23 3 -11 987.23 28.92
23 3 -11 1010.63 24.71
23 -3 -11 935.97 19.77
23 -3 -12 106.37 17.28
23 3 -12 128.34 29.88
23 3 -12 -2.01 20.20
23 3 -13 398.30 27.50
23 -3 -13 390.44 18.55
23 3 -13 354.89 21.80
23 3 -14 282.35 28.17
23 -3 -14 247.96 21.99
23 3 -14 255.52 24.17
23 3 -15 137.47 28.65
23 3 -15 102.64 23.77
23 -3 -15 114.89 17.68
23 5 -5 153.37 25.82
23 -5 -5 158.84 22.34
23 -5 -5 189.19 24.92
23 -5 -6 15.00 17.70
23 5 -6 9.89 20.44
23 -5 -6 6.31 30.19
23 5 -7 517.86 26.27
23 5 -7 558.94 26.40
23 -5 -7 508.44 18.88
23 5 -8 1079.17 28.60
23 5 -8 34.10 23.69
23 -5 -8 1005.45 20.08
23 -5 -9 139.82 21.68
23 5 -9 180.13 27.70
23 5 -9 181.95 28.54
23 5 -10 15.06 26.03
23 -5 -10 31.49 17.46
23 5 -10 -1.18 24.23
22 0 -1 38.38 18.55
22 0 -2 -6.74 22.30
22 0 -3 14.70 18.37
22 0 -3 -4.83 21.14
22 0 -4 1291.30 20.63
22 0 -4 1344.41 22.12
22 0 -5 23.23 23.07
22 0 -5 17.14 17.39
22 0 -6 36.80 17.72
22 0 -6 51.94 23.34
22 0 -7 0.79 17.67
22 0 -7 23.09 19.90
22 0 -8 1373.57 24.94
22 0 -8 1371.77 24.21
22 0 -9 44.72 17.15
22 0 -9 41.67 20.58
22 0 -10 12.97 21.16
22 0 -10 -4.48 17.06
22 0 -11 80.41 20.70
22 0 -11 91.68 22.06
22 0 -12 1985.77 34.45
22 0 -12 1698.50 25.40
22 0 -15 7.40 15.61
22 0 -16 737.02 22.08
22 0 -17 25.45 19.76
22 -2 -1 307.91 19.82
22 -2 -1 282.12 17.77
22 2 -1 282.85 23.43
22 -2 -2 161.36 20.26
22 -2 -2 143.58 21.05
22 2 -2 161.49 18.93
22 2 -3 620.11 20.57
22 -2 -3 684.58 21.55
22 -2 -3 585.89 18.40
22 -2 -4 1754.46 21.23
22 -2 -4 1940.14 25.03
22 2 -4 1959.79 24.45
22 -2 -5 728.00 22.35
22 -2 -5 625.14 18.30
22 2 -5 694.02 24.22
22 2 -5 693.22 24.88
22 2 -6 24.70 22.42
22 2 -6 -5.69 22.52
22 -2 -6 -5.12 16.84
22 -2 -6 28.82 20.85
22 -2 -7 604.41 22.09
22 -2 -7 723.99 27.92
22 2 -7 674.57 21.34
22 2 -7 701.21 20.74
22 -2 -8 781.03 22.30
22 -2 -8 927.70 24.47
22 2 -8 856.69 22.14
22 -2 -9 375.17 21.11
22 2 -9 389.42 24.94
22 -2 -10 104.99 16.48
22 2 -10 84.89 21.18
22 2 -10 79.58 25.17
22 2 -11 491.75 22.24
22 -2 -11 501.71 21.38
22 2 -11 541.16 27.00
22 2 -12 821.68 28.83
22 -2 -12 734.08 18.40
22 2 -12 753.52 22.43
22 2 -13 83.44 19.50
22 -2 -13 168.60 20.18
22 2 -13 162.57 27.86
22 2 -14 -3.05 18.16
22 -2 -14 3.66 19.97
22 2 -14 -0.81 27.46
22 2 -15 56.13 19.24
22 2 -15 60.52 28.83
22 -2 -15 54.73 19.74
22 2 -16 227.32 20.61
22 2 -16 271.06 31.10
22 -2 -16 226.00 21.12
22 2 -17 121.96 20.72
22 2 -17 185.50 36.58
22 -4 -1 308.08 18.34
22 -4 -1 315.42 26.69
22 4 -1 288.56 24.92
22 -4 -2 242.46 22.30
22 -4 -2 198.24 18.22
22 4 -2 229.32 24.70
22 -4 -3 440.04 22.83
22 4 -3 392.84 25.09
22 -4 -3 375.03 22.13
22 4 -4 150.23 24.40
22 -4 -4 163.59 22.96
22 -4 -4 122.33 17.36
22 -4 -5 808.29 18.65
22 -4 -5 924.98 24.79
22 4 -5 903.29 26.53
22 -4 -6 453.68 21.36
22 -4 -6 539.48 24.53
22 4 -6 459.28 25.39
22 4 -7 878.47 26.68
22 4 -7 809.80 26.65
22 -4 -7 736.68 18.53
22 -4 -8 53.16 16.76
22 4 -8 94.86 19.99
22 4 -8 107.74 23.38
22 4 -9 259.93 24.83
22 -4 -9 239.97 16.90
22 4 -9 28.70 22.62
22 4 -10 99.14 21.40
22 -4 -10 96.36 20.44
22 4 -10 86.13 24.40
22 4 -11 140.86 24.41
22 -4 -11 162.26 20.46
22 4 -11 158.79 24.66
22 4 -12 24.29 22.90
22 4 -12 32.07 28.13
22 -4 -12 33.13 19.90
22 -4 -13 444.65 21.25
22 4 -13 443.97 30.66
22 4 -13 410.89 24.61
22 4 -14 180.47 33.40
22 4 -14 181.32 23.97
22 -4 -14 199.85 21.31
22 -4 -15 66.89 17.04
22 4 -15 85.66 33.85
22 4 -15 77.01 27.09
22 6 -7 21.40 23.10
22 6 -7 16.71 24.28
22 -6 -7 27.35 21.55
22 -6 -8 33.42 21.41
22 6 -8 28.71 27.58
22 6 -8 18.52 22.98
21 1 -1 149.73 18.41
21 -1 -1 163.30 17.31
21 -1 -1 157.04 18.90
21 -1 -2 1808.28 25.00
21 1 -2 2015.75 23.82
21 -1 -2 2021.67 24.15
21 -1 -3 44.19 23.07
21 1 -3 19.73 22.29
21 -1 -3 45.78 20.52
21 -1 -4 5.11 19.04
21 -1 -4 28.53 16.41
21 1 -4 -17.06 22.29
21 1 -5 176.54 18.69
21 -1 -5 178.02 24.10
21 -1 -5 122.51 16.87
21 1 -5 211.53 22.18
21 1 -6 4318.75 33.55
21 -1 -6 3970.20 28.56
21 1 -6 4288.71 34.47
21 -1 -6 4342.42 33.33
21 1 -7 109.36 23.50
21 -1 -7 116.49 16.87
21 1 -7 118.56 18.08
21 -1 -7 150.03 25.08
21 1 -8 105.74 17.74
21 -1 -8 122.52 21.01
21 1 -8 127.13 24.02
21 -1 -8 116.81 20.27
21 1 -9 256.56 25.13
21 -1 -9 253.91 16.85
21 -1 -9 261.97 21.74
21 1 -9 256.75 21.39
21 1 -10 1165.18 28.51
21 -1 -10 1053.14 19.07
21 1 -11 229.73 26.62
21 -1 -11 221.74 19.99
21 -1 -12 13.87 19.03
21 1 -12 13.20 19.07
21 1 -12 25.84 27.04
21 1 -13 77.57 19.15
21 -1 -13 87.00 15.36
21 1 -13 88.75 22.87
21 1 -14 1043.09 22.58
21 1 -14 1332.89 33.75
21 -1 -14 1069.81 22.03
21 -1 -15 100.14 15.74
21 1 -15 96.71 18.96
21 1 -16 3.16 15.34
21 1 -17 7.31 19.11
21 -1 -18 290.32 21.03
21 1 -18 289.76 24.84
21 -3 -1 927.46 23.03
21 -3 -1 1035.66 26.79
21 3 -1 971.42 25.24
21 3 -2 522.22 20.20
21 -3 -2 514.52 21.48
21 -3 -2 469.86 17.59
21 3 -3 428.98 24.12
21 -3 -3 443.53 21.55
21 -3 -3 370.26 17.16
21 3 -4 78.79 18.86
21 -3 -4 95.07 21.36
21 -3 -4 104.96 16.36
21 -3 -5 -4.97 16.35
21 -3 -5 -4.18 26.45
21 3 -5 10.19 23.20
21 3 -6 351.46 19.92
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11 -3 -17 4.67 14.51
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11 -3 -19 252.48 19.59
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15 -3 0 390.13 23.90
15 -3 1 332.65 16.94
15 3 1 342.24 16.73
15 -3 1 349.73 19.87
-15 -3 -1 381.41 24.29
-15 -3 -2 1143.50 26.42
15 3 2 1025.44 21.94
15 -3 2 1061.62 24.59
15 -3 3 1292.66 24.80
15 3 3 1289.48 22.27
-15 -3 -3 1424.02 23.20
15 -3 4 439.17 18.66
15 3 4 422.58 17.01
-15 -3 -4 442.74 25.09
-15 -3 -5 1120.67 26.57
15 3 5 975.88 18.48
15 -3 5 1055.74 20.51
-15 -3 -6 884.76 21.99
15 3 6 728.79 21.27
15 -3 6 781.29 23.73
15 -3 7 47.58 18.37
-15 -3 -7 64.93 25.36
15 3 7 46.26 16.39
-15 -3 -8 164.33 26.28
15 -3 8 135.69 23.43
15 3 8 112.19 16.59
-15 -3 -9 82.64 26.98
15 -3 9 66.41 19.52
15 3 9 39.51 20.92
-15 -3 -10 387.27 23.79
15 -3 10 319.86 20.85
15 3 10 270.60 18.37
15 -5 0 1791.96 24.19
15 -5 0 1961.72 30.50
15 5 0 1796.73 21.85
-15 -5 0 1891.37 28.95
15 -5 1 1119.22 22.72
-15 -5 -1 1161.97 22.34
15 -5 1 1170.98 27.67
15 5 1 1153.71 22.25
15 -5 2 192.85 21.33
15 -5 2 182.44 24.47
-15 -5 -2 194.97 19.28
15 5 2 201.50 16.31
15 -5 3 194.63 18.13
-15 -5 -3 203.25 19.42
15 -5 3 253.27 20.15
15 5 3 214.66 17.02
15 -5 4 1544.96 23.09
15 -5 4 1604.56 24.18
-15 -5 -4 1680.23 23.76
15 5 4 1591.26 23.84
15 -5 5 52.57 18.89
15 -5 5 39.82 23.66
-15 -5 -5 64.72 19.69
15 5 5 40.19 20.40
15 -5 6 29.96 23.88
15 -5 6 24.98 23.80
-15 -5 -6 28.93 20.14
15 5 6 18.48 20.69
15 5 7 317.16 18.06
15 -5 7 346.96 20.79
-15 -5 -7 362.18 21.83
15 -5 7 337.49 24.77
15 -5 8 526.86 26.00
15 5 8 568.20 18.89
15 -5 8 528.46 22.21
-15 -5 -8 580.11 22.89
15 -7 0 1145.94 25.82
15 7 0 1010.16 22.49
-15 -7 0 1027.82 23.58
15 -7 0 1011.14 23.47
15 -7 1 39.16 22.39
15 7 1 22.18 19.90
-15 -7 -1 27.66 20.33
15 -7 1 36.85 17.86
15 7 2 9.95 16.20
-15 -7 -2 22.26 24.52
15 -7 2 41.79 21.86
15 -7 2 21.47 21.86
15 7 3 47.29 16.93
15 -7 3 29.89 21.47
-15 -7 -3 40.93 25.09
15 -7 3 38.86 23.11
15 7 4 921.97 19.94
-15 -7 -4 955.41 27.48
15 -7 4 873.62 23.70
15 -7 4 870.40 26.13
15 7 5 14.82 22.08
15 -7 5 23.33 25.72
-15 -7 -5 27.99 21.26
15 -7 5 33.91 24.34
16 0 0 5010.37 33.54
16 0 1 -1.28 16.31
16 0 2 16.67 16.34
16 0 3 112.29 16.52
16 0 4 6683.60 39.14
16 0 5 58.53 16.53
16 0 6 56.80 20.46
16 0 7 12.22 17.00
16 0 8 893.62 19.95
16 0 9 26.53 18.00
16 0 10 -16.52 18.92
16 2 0 5742.60 35.21
16 -2 0 6009.28 36.58
16 -2 1 854.97 24.03
16 2 1 827.79 21.88
16 2 2 289.31 16.93
16 -2 2 319.04 18.03
-16 -2 -2 341.51 21.16
16 2 3 440.59 17.38
-16 -2 -3 515.56 22.66
16 -2 3 420.53 21.97
-16 -2 -4 1301.26 28.40
16 2 4 1095.89 19.00
16 -2 4 1134.45 20.51
16 2 5 895.12 18.32
-16 -2 -5 1084.26 28.34
16 -2 5 976.41 19.60
16 -2 6 60.09 21.67
16 2 6 70.56 20.02
-16 -2 -6 84.15 21.62
-16 -2 -7 160.48 22.49
16 -2 7 103.42 18.20
16 2 7 132.24 20.42
-16 -2 -8 1641.95 26.50
16 -2 8 1412.01 22.64
16 2 8 1366.78 23.76
-16 -2 -9 458.74 24.25
16 -2 9 427.47 20.51
16 2 9 405.47 18.02
16 -4 0 90.29 19.54
16 4 0 74.90 16.45
-16 -4 0 110.82 24.50
16 -4 0 85.72 19.75
16 -4 1 238.34 16.84
-16 -4 -1 268.40 24.82
16 -4 1 262.60 20.20
16 4 1 267.88 17.00
16 -4 2 519.69 18.06
-16 -4 -2 588.22 25.70
16 4 2 569.68 18.23
16 -4 2 594.82 20.44
16 -4 3 500.68 23.89
16 -4 3 534.23 18.90
16 4 3 517.04 21.26
-16 -4 -3 540.99 21.18
-16 -4 -4 155.18 20.39
16 -4 4 139.35 18.65
16 -4 4 155.23 23.04
16 4 4 159.16 16.96
-16 -4 -5 1138.81 23.38
16 -4 5 1058.84 21.46
16 -4 5 1020.36 21.35
16 4 5 970.02 19.10
-16 -4 -6 446.65 26.86
16 -4 6 400.97 24.07
16 4 6 447.84 21.67
-16 -4 -7 238.12 27.21
16 4 7 191.47 17.69
16 -4 7 187.24 19.67
16 -4 8 142.04 24.80
-16 -4 -8 188.59 22.50
16 4 8 156.67 17.62
16 -6 0 40.23 21.60
-16 -6 0 37.32 20.35
16 6 0 58.09 19.82
16 -6 0 37.80 17.01
-16 -6 -1 143.83 20.23
16 -6 1 184.68 21.00
16 6 1 146.08 20.39
16 -6 1 150.41 21.73
16 -6 2 1631.16 22.89
-16 -6 -2 1815.66 29.48
16 -6 2 1768.77 26.57
16 6 2 1648.63 25.17
16 6 3 121.01 17.50
16 -6 3 112.55 19.53
-16 -6 -3 117.39 20.99
16 -6 3 128.16 25.90
16 6 4 7.62 17.42
16 -6 4 14.94 19.19
16 -6 4 11.35 25.08
-16 -6 -4 17.69 20.45
16 6 5 102.57 18.18
16 -6 5 87.32 24.66
16 -6 5 86.72 25.19
-16 -6 -5 131.91 26.00
16 6 6 1206.58 25.44
16 -6 6 1117.23 24.06
-16 -6 -6 1273.15 24.94
16 -6 6 1136.53 24.23
-16 -8 0 20.21 28.02
16 8 0 11.15 20.77
16 -8 0 1.87 18.28
16 -8 0 -18.28 29.71
16 8 1 44.93 17.25
-16 -8 -1 52.53 28.07
16 -8 1 62.88 24.21
16 -8 1 71.72 23.72
17 -1 0 66.92 17.65
17 1 0 43.08 16.22
17 1 1 281.88 16.93
17 -1 1 240.83 21.24
17 1 2 1341.20 23.25
17 -1 2 1379.34 21.05
17 1 3 117.61 16.63
17 -1 3 117.62 17.17
17 -1 4 43.74 17.04
17 1 4 22.75 20.26
17 -1 5 265.14 17.75
17 1 5 266.16 17.41
17 -1 6 1438.18 24.92
17 1 6 1452.06 20.54
17 -1 7 75.13 21.92
17 1 7 56.31 20.98
17 -1 8 29.19 18.39
17 1 8 8.41 18.01
17 -1 9 16.81 19.17
17 1 9 17.39 18.42
17 -3 0 484.68 17.49
17 3 0 549.71 18.31
17 -3 0 535.37 24.56
17 -3 1 689.94 18.34
17 3 1 665.38 18.68
-17 -3 -1 776.22 23.08
17 -3 1 727.69 20.60
17 -3 2 1284.66 23.96
17 -3 2 1319.13 25.30
17 3 2 1239.03 23.69
-17 -3 -2 1462.41 24.94
-17 -3 -3 1006.74 27.96
17 -3 3 894.98 20.33
17 3 3 863.90 18.70
17 3 4 652.16 18.50
17 -3 4 681.56 19.88
-17 -3 -4 781.28 23.42
-17 -3 -5 249.54 22.16
17 3 5 189.68 21.16
17 -3 5 240.75 22.58
17 -3 6 533.32 19.78
-17 -3 -6 598.96 23.70
17 3 6 542.25 18.12
17 -3 7 364.25 20.04
-17 -3 -7 358.75 23.84
17 3 7 340.50 18.22
17 -3 8 377.77 25.18
-17 -3 -8 382.92 24.74
17 3 8 344.28 22.46
17 -5 0 958.04 22.91
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17 5 0 1099.42 23.56
17 -5 0 1132.87 23.86
17 -5 1 436.12 18.36
-17 -5 -1 540.03 26.36
17 -5 1 514.25 25.96
17 5 1 502.32 18.55
17 -5 2 328.38 22.33
-17 -5 -2 308.51 26.10
17 -5 2 311.54 20.76
17 5 2 308.54 18.11
17 -5 3 149.10 22.59
17 -5 3 150.85 19.64
-17 -5 -3 143.53 26.49
17 5 3 150.41 18.20
-17 -5 -4 1258.93 24.22
17 -5 4 1148.01 22.46
17 -5 4 1188.09 27.19
17 5 4 1107.33 24.14
-17 -5 -5 243.56 27.36
17 -5 5 255.30 19.96
17 -5 5 251.58 20.49
17 5 5 250.27 22.51
17 -5 6 72.72 20.10
-17 -5 -6 45.41 22.79
17 -5 6 51.13 25.12
17 5 6 76.76 22.50
17 7 0 1218.77 24.69
17 -7 0 1281.95 31.12
-17 -7 0 1207.76 31.21
17 -7 0 1137.17 21.19
17 7 1 42.41 21.35
-17 -7 -1 13.77 27.39
17 -7 1 15.15 23.17
17 -7 1 29.89 22.51
17 7 2 37.22 18.19
-17 -7 -2 40.17 22.44
17 -7 2 50.11 22.01
17 -7 2 37.18 23.99
17 7 3 6.64 18.99
18 0 0 7777.26 44.11
18 0 1 271.69 18.14
18 0 2 64.68 20.96
18 0 3 2.23 17.14
18 0 4 1807.23 22.19
18 0 5 30.53 21.31
18 0 6 17.14 17.65
18 0 7 18.66 17.85
18 0 8 1534.24 22.58
18 -2 0 1290.60 21.90
18 2 0 1261.89 23.67
18 -2 0 1254.02 19.98
18 2 1 170.01 16.96
18 -2 1 167.56 18.51
18 2 2 29.92 16.74
18 -2 2 56.23 21.17
18 2 3 243.55 17.43
18 -2 3 227.50 21.96
18 2 4 1970.26 22.19
18 -2 4 1983.93 26.69
18 -2 5 355.01 22.69
18 2 5 375.33 18.00
18 -2 6 43.12 22.27
-18 -2 -6 59.53 24.23
18 2 6 46.16 17.64
18 -2 7 188.07 23.43
18 2 7 178.47 18.27
-18 -2 -7 274.54 30.75
18 -4 0 222.50 17.51
18 -4 0 281.51 20.71
18 4 0 280.22 22.11
18 -4 1 505.78 18.33
-18 -4 -1 553.83 22.88
18 4 1 476.85 18.49
18 -4 1 507.69 25.13
-18 -4 -2 516.53 22.91
18 -4 2 483.91 18.65
18 -4 2 491.83 20.56
18 4 2 497.03 18.54
18 -4 3 309.96 18.75
18 -4 3 324.69 19.68
-18 -4 -3 384.87 22.65
18 4 3 327.62 22.28
18 -4 4 309.61 23.34
18 -4 4 268.04 24.24
18 4 4 255.20 22.29
-18 -4 -4 321.39 22.90
-18 -4 -5 242.93 23.28
18 -4 5 228.92 19.93
18 -4 5 210.36 20.14
18 4 5 203.57 18.59
-18 -4 -6 708.50 30.11
18 -4 6 647.91 25.60
18 4 6 590.87 19.57
18 -4 6 652.21 21.24
-18 -6 0 1.80 22.24
18 -6 0 9.11 26.88
18 6 0 17.18 21.75
18 -6 0 20.02 21.70
18 -6 1 154.41 19.15
-18 -6 -1 166.55 22.99
18 -6 1 179.45 22.09
18 6 1 147.22 18.39
18 -6 2 1210.63 22.42
-18 -6 -2 1341.61 30.98
18 -6 2 1324.83 29.88
18 6 2 1327.73 25.86
18 -6 3 32.67 19.67
18 -6 3 25.70 21.46
-18 -6 -3 12.17 28.48
18 6 3 52.11 23.30
19 -1 0 0.70 17.74
19 1 0 12.99 20.82
19 1 1 211.39 17.28
19 -1 1 181.31 18.19
19 1 2 1970.57 22.73
19 -1 2 1956.92 26.47
19 1 3 145.22 17.48
19 -1 3 179.41 17.50
19 -1 4 -0.22 17.55
19 1 4 26.27 17.37
19 -1 5 31.25 18.25
19 1 5 72.07 17.55
19 -1 6 988.74 24.56
19 1 6 970.94 20.44
19 -1 7 43.35 19.10
19 -3 0 256.45 17.22
19 3 0 272.38 18.21
19 -3 0 275.37 19.86
19 -3 1 733.46 22.65
19 -3 1 792.99 20.97
19 3 1 776.20 23.28
19 -3 2 945.14 19.86
19 -3 2 963.71 21.24
19 3 2 941.25 20.12
19 -3 3 908.23 24.02
19 3 3 953.37 20.13
19 -3 3 960.53 21.07
19 3 4 549.97 23.03
19 -3 4 524.83 24.10
-19 -3 -5 463.37 25.37
19 3 5 366.08 18.91
19 -3 5 355.21 24.14
19 -3 6 501.56 25.23
-19 -3 -6 587.15 26.33
19 3 6 493.04 23.46
19 -5 0 881.02 23.65
19 -5 0 987.89 23.90
19 5 0 941.05 25.02
19 -5 1 132.83 18.35
-19 -5 -1 121.81 23.08
19 5 1 125.29 22.98
19 -5 1 116.65 21.30
19 -5 2 18.10 23.02
19 -5 2 27.75 25.75
-19 -5 -2 33.24 28.35
19 5 2 12.78 22.89
19 -5 3 345.15 24.32
19 -5 3 347.32 25.97
-19 -5 -3 351.57 23.92
19 5 3 338.47 19.42
19 5 4 816.87 21.46
20 0 0 1482.30 21.65
20 0 1 9.70 21.55
20 0 2 3.27 17.58
20 0 3 41.33 21.71
20 0 4 2043.65 23.54
20 0 5 33.14 18.05
20 -2 0 1793.24 25.06
20 2 0 1941.76 26.11
20 -2 0 1887.61 23.65
20 2 1 71.15 17.85
20 -2 1 107.89 18.80
20 2 2 61.87 17.84
20 -2 2 62.11 18.63
20 2 3 138.71 17.98
20 -2 3 132.14 22.92
20 2 4 816.01 20.10
20 -2 4 803.22 20.74
20 -2 5 150.62 19.26
20 2 5 132.30 18.87
20 -4 0 389.06 22.11
20 4 0 392.91 19.33
20 -4 0 429.77 21.42
20 -4 1 338.66 18.71
20 -4 1 302.74 21.05
20 4 1 339.54 19.65
20 -4 2 654.18 23.90
20 -4 2 654.39 21.91
20 4 2 678.90 20.34
20 -4 3 110.25 19.21
20 -4 3 117.53 20.58
20 4 3 75.89 23.52
20 -6 0 89.23 27.76
20 6 0 83.60 19.46
20 -6 0 70.59 19.36
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21 -1 0 -7.18 18.40
21 1 1 145.36 18.09
21 -1 1 130.42 18.67
21 1 2 2005.32 27.08
21 -1 2 2102.83 27.57
21 -1 3 163.86 18.68
21 1 3 148.88 22.37
21 -1 4 40.47 23.18
21 1 4 40.86 22.81
21 -3 0 204.70 17.84
21 -3 0 203.43 20.12
21 3 0 190.89 19.07
21 -3 1 663.70 19.26
21 -3 1 651.07 21.41
21 3 1 641.41 24.25
21 -3 2 597.34 23.33
21 3 2 642.24 20.04
21 -3 2 621.61 21.22
21 -3 3 106.37 18.98
21 3 3 103.30 19.23
21 -3 3 87.97 24.57
21 -5 0 729.80 20.37
21 5 0 776.15 21.88
21 -5 0 792.09 23.84
22 0 0 2143.79 24.53
22 0 1 20.57 18.70
22 0 2 -6.22 23.00
22 0 3 6.31 19.18
22 -2 0 908.00 19.75
22 2 0 896.40 24.79
22 -2 0 893.32 21.32
22 -2 1 396.13 18.89
22 2 1 386.90 19.77
22 -2 1 395.21 24.30
22 -2 2 32.10 18.68
22 2 2 24.82 18.56
22 -2 2 42.00 19.43
22 -4 0 -4.70 22.34
22 -4 0 13.79 21.05
22 4 0 22.86 24.58
23 1 0 6.56 19.00
23 -1 0 -5.27 18.39
23 -1 0 14.45 19.04
23 1 1 73.40 19.32
23 -1 1 84.30 19.61
23 -3 0 239.23 19.02
23 3 0 244.86 21.01
;
_shelx_hkl_checksum 3182
_shelx_res_file
;
TITL ip2-2546 in C2/c
shelx.res
created by SHELXL-2018/1 at 21:26:52 on 20-Sep-2021
CELL 0.71073 19.9442 8.6307 16.2083 90.000 113.766 90.000
ZERR 8.00 0.0022 0.0007 0.0017 0.000 0.008 0.000
LATT 7
SYMM - X, Y, 1/2 - Z
SFAC C H N O CS
UNIT 48 8 64 64 8
MERG 2
OMIT -17 1 14
OMIT -3 1 2
EQIV $1 X, -1+Y, Z
EQIV $2 X, 1+Y, Z
EQIV $3 -0.5+X, 0.5+Y, Z
EQIV $4 0.5-X, 0.5-Y, -Z
EQIV $5 0.5-X, 0.5+Y, 0.5-Z
EQIV $6 -0.5+X, 0.5-Y, -0.5+Z
RTAB H..O H1A N4_$1
RTAB O..O N1 N4_$1
RTAB XHY N1 H1A N4_$1
RTAB H..O H1B N1_$2
RTAB O..O N4 N1_$2
RTAB XHY N4 H1B N1_$2
BIND CS2 O2_$3
BIND CS2 O2_$4
FREE CS2 N7_$5
FREE CS2 N7_$6
FMAP 2
PLAN 10
SIZE 0.14 0.16 0.20
ACTA
BOND
BOND $H
CONF
L.S. 5
TEMP -60.00
WGHT 0.021400 3.932000
EXTI 0.001507
FVAR 0.40281
CS1 5 0.500000 0.427030 0.250000 10.50000 0.02186 0.02958 =
0.03945 0.00000 0.01232 0.00000
CS2 5 0.000000 0.500000 0.000000 10.50000 0.02484 0.04935 =
0.03776 -0.01535 0.00175 -0.00107
O1 4 0.369063 -0.375425 0.129367 11.00000 0.04068 0.02133 =
0.09466 -0.00195 0.02303 0.01204
O2 4 0.380871 -0.127366 0.121758 11.00000 0.03656 0.02569 =
0.05245 0.00234 0.02202 0.00061
O3 4 0.042690 -0.142036 0.073486 11.00000 0.02770 0.03533 =
0.07267 0.00325 0.01769 -0.00024
O4 4 0.111682 0.048755 0.145208 11.00000 0.04561 0.02340 =
0.06042 -0.00203 0.03387 0.00401
O5 4 0.443671 0.108464 0.297057 11.00000 0.02764 0.03544 =
0.04175 0.00461 0.00469 -0.00136
O6 4 0.368569 -0.076497 0.292256 11.00000 0.04400 0.01983 =
0.03049 0.00549 0.00353 -0.00205
O7 4 0.139405 0.360988 -0.012568 11.00000 0.03948 0.02237 =
0.04876 0.01254 0.01071 0.01055
O8 4 0.121424 0.112292 -0.022822 11.00000 0.03687 0.02759 =
0.03688 0.00354 0.00484 -0.00446
N1 3 0.229442 -0.351071 0.102595 11.00000 0.03049 0.01535 =
0.03097 0.00083 0.01130 0.00287
AFIX 43
H1A 2 0.243307 -0.445633 0.099377 10.50000 -1.50000
AFIX 0
N2 3 0.162596 -0.309547 0.095203 11.00000 0.03118 0.01718 =
0.03128 0.00112 0.01211 -0.00037
N3 3 0.329720 0.285783 0.193221 11.00000 0.03053 0.01867 =
0.02823 -0.00176 0.00949 -0.00162
N4 3 0.267409 0.330874 0.125971 11.00000 0.03109 0.01271 =
0.03057 0.00136 0.01108 0.00313
AFIX 43
H1B 2 0.256042 0.426103 0.108253 10.50000 -1.50000
AFIX 0
N5 3 0.345808 -0.242728 0.123101 11.00000 0.02721 0.02066 =
0.02831 -0.00171 0.00940 0.00525
N6 3 0.102007 -0.077199 0.107358 11.00000 0.03136 0.02287 =
0.04266 0.00701 0.02080 0.00249
N7 3 0.382662 0.048204 0.266933 11.00000 0.02987 0.02110 =
0.02542 -0.00037 0.00688 0.00282
N8 3 0.157230 0.227301 0.013332 11.00000 0.02676 0.02060 =
0.02956 0.00479 0.01229 0.00450
C1 1 0.271882 -0.224920 0.115718 11.00000 0.02825 0.01434 =
0.02321 0.00181 0.00760 0.00351
C2 1 0.233983 -0.090289 0.118680 11.00000 0.02878 0.01313 =
0.02141 0.00114 0.00851 0.00128
C3 1 0.165812 -0.155289 0.105184 11.00000 0.02837 0.01633 =
0.02790 0.00234 0.01335 0.00153
C4 1 0.323855 0.131606 0.197677 11.00000 0.02736 0.01710 =
0.02271 0.00096 0.00824 0.00222
C5 1 0.258728 0.070261 0.134171 11.00000 0.02671 0.01305 =
0.02320 0.00208 0.01052 0.00199
C6 1 0.225038 0.206420 0.089956 11.00000 0.02648 0.01624 =
0.02596 0.00265 0.01009 0.00518
HKLF 4
REM ip2-2546 in C2/c
REM R1 = 0.0268 for 2686 Fo > 4sig(Fo) and 0.0327 for all 2990 data
REM 211 parameters refined using 0 restraints
END
WGHT 0.0214 3.9315
REM Highest difference peak 0.669, deepest hole -0.766, 1-sigma level 0.088
Q1 1 0.4535 0.4381 0.2085 11.00000 0.05 0.67
Q2 1 0.0488 0.5018 0.0459 11.00000 0.05 0.66
Q3 1 0.3507 0.0971 0.2315 11.00000 0.05 0.35
Q4 1 0.4904 0.5027 0.2095 11.00000 0.05 0.34
Q5 1 0.0814 0.1124 -0.0615 11.00000 0.05 0.34
Q6 1 0.5000 0.2748 0.2500 10.50000 0.05 0.32
Q7 1 0.1990 0.2190 0.0502 11.00000 0.05 0.32
Q8 1 0.1998 -0.1148 0.1224 11.00000 0.05 0.29
Q9 1 0.2278 0.1239 0.1218 11.00000 0.05 0.29
Q10 1 0.4823 0.0948 0.3193 11.00000 0.05 0.29
;
_shelx_res_checksum 45849
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs1 0.500000 0.42703(3) 0.250000 0.03031(9) Uani d 1 . .
Cs Cs2 0.000000 0.500000 0.000000 0.04080(10) Uani d 1 . .
O O1 0.36906(14) -0.3754(3) 0.1294(2) 0.0536(7) Uani d 1 . .
O O2 0.38087(12) -0.1274(2) 0.12176(15) 0.0369(5) Uani d 1 . .
O O3 0.04269(12) -0.1420(3) 0.07349(18) 0.0460(6) Uani d 1 . .
O O4 0.11168(14) 0.0488(2) 0.14521(17) 0.0391(5) Uani d 1 . .
O O5 0.44367(12) 0.1085(2) 0.29706(15) 0.0379(5) Uani d 1 . .
O O6 0.36857(13) -0.0765(2) 0.29226(14) 0.0351(5) Uani d 1 . .
O O7 0.13940(12) 0.3610(2) -0.01257(15) 0.0391(5) Uani d 1 . .
O O8 0.12142(13) 0.1123(2) -0.02282(14) 0.0370(5) Uani d 1 . .
N N1 0.22944(13) -0.3511(2) 0.10259(15) 0.0260(5) Uani d 1 . .
H H1A 0.243307 -0.445633 0.099377 0.039 Uiso calc 0.5 . .
N N2 0.16260(13) -0.3095(2) 0.09520(15) 0.0267(5) Uani d 1 . .
N N3 0.32972(13) 0.2858(2) 0.19322(15) 0.0266(5) Uani d 1 . .
N N4 0.26741(13) 0.3309(2) 0.12597(15) 0.0252(5) Uani d 1 . .
H H1B 0.256042 0.426103 0.108253 0.038 Uiso calc 0.5 . .
N N5 0.34581(13) -0.2427(2) 0.12310(15) 0.0260(5) Uani d 1 . .
N N6 0.10201(14) -0.0772(3) 0.10736(17) 0.0304(5) Uani d 1 . .
N N7 0.38266(14) 0.0482(3) 0.26693(15) 0.0268(5) Uani d 1 . .
N N8 0.15723(13) 0.2273(2) 0.01333(15) 0.0253(5) Uani d 1 . .
C C1 0.27188(15) -0.2249(3) 0.11572(17) 0.0228(5) Uani d 1 . .
C C2 0.23398(15) -0.0903(3) 0.11868(16) 0.0216(5) Uani d 1 . .
C C3 0.16581(15) -0.1553(3) 0.10518(17) 0.0236(5) Uani d 1 . .
C C4 0.32386(15) 0.1316(3) 0.19768(17) 0.0230(5) Uani d 1 . .
C C5 0.25873(14) 0.0703(3) 0.13417(16) 0.0208(5) Uani d 1 . .
C C6 0.22504(15) 0.2064(3) 0.08996(17) 0.0230(5) 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
Cs1 0.02186(13) 0.02958(13) 0.03945(15) 0.000 0.01232(10) 0.000
Cs2 0.02484(14) 0.04935(19) 0.03776(16) -0.00107(11) 0.00175(11) -0.01535(12)
O1 0.0407(13) 0.0213(10) 0.095(2) 0.0120(10) 0.0230(14) -0.0019(12)
O2 0.0366(12) 0.0257(10) 0.0524(13) 0.0006(9) 0.0220(10) 0.0023(9)
O3 0.0277(11) 0.0353(11) 0.0727(16) -0.0002(10) 0.0177(11) 0.0033(11)
O4 0.0456(13) 0.0234(10) 0.0604(14) 0.0040(9) 0.0339(12) -0.0020(9)
O5 0.0276(11) 0.0354(11) 0.0418(12) -0.0014(8) 0.0047(9) 0.0046(9)
O6 0.0440(13) 0.0198(9) 0.0305(10) -0.0020(8) 0.0035(9) 0.0055(8)
O7 0.0395(12) 0.0224(9) 0.0488(12) 0.0106(9) 0.0107(10) 0.0125(9)
O8 0.0369(12) 0.0276(10) 0.0369(11) -0.0045(9) 0.0048(9) 0.0035(8)
N1 0.0305(11) 0.0154(9) 0.0310(11) 0.0029(9) 0.0113(9) 0.0008(9)
N2 0.0312(12) 0.0172(10) 0.0313(11) -0.0004(9) 0.0121(10) 0.0011(9)
N3 0.0305(12) 0.0187(10) 0.0282(11) -0.0016(9) 0.0095(9) -0.0018(9)
N4 0.0311(12) 0.0127(9) 0.0306(11) 0.0031(8) 0.0111(9) 0.0014(8)
N5 0.0272(12) 0.0207(10) 0.0283(11) 0.0053(9) 0.0094(9) -0.0017(8)
N6 0.0314(13) 0.0229(11) 0.0427(14) 0.0025(10) 0.0208(11) 0.0070(10)
N7 0.0299(12) 0.0211(10) 0.0254(11) 0.0028(9) 0.0069(9) -0.0004(8)
N8 0.0268(12) 0.0206(10) 0.0296(11) 0.0045(9) 0.0123(9) 0.0048(9)
C1 0.0282(13) 0.0143(10) 0.0232(12) 0.0035(9) 0.0076(10) 0.0018(9)
C2 0.0288(13) 0.0131(10) 0.0214(11) 0.0013(10) 0.0085(10) 0.0011(8)
C3 0.0284(13) 0.0163(11) 0.0279(12) 0.0015(10) 0.0134(11) 0.0023(9)
C4 0.0274(13) 0.0171(11) 0.0227(11) 0.0022(10) 0.0082(10) 0.0010(9)
C5 0.0267(13) 0.0130(10) 0.0232(11) 0.0020(9) 0.0105(10) 0.0021(9)
C6 0.0265(13) 0.0162(11) 0.0260(12) 0.0052(9) 0.0101(10) 0.0026(9)
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
O1 Cs1 O1 2_665 1_565 112.57(9) ?
O1 Cs1 O5 2_665 2_655 109.94(6) ?
O1 Cs1 O5 1_565 2_655 128.30(6) ?
O1 Cs1 O5 2_665 . 128.30(6) ?
O1 Cs1 O5 1_565 . 109.94(6) ?
O5 Cs1 O5 2_655 . 60.14(9) ?
O1 Cs1 O3 2_665 3 101.47(7) ?
O1 Cs1 O3 1_565 3 89.92(7) ?
O5 Cs1 O3 2_655 3 53.49(6) ?
O5 Cs1 O3 . 3 106.69(6) ?
O1 Cs1 O3 2_665 4 89.92(7) ?
O1 Cs1 O3 1_565 4 101.47(7) ?
O5 Cs1 O3 2_655 4 106.69(6) ?
O5 Cs1 O3 . 4 53.49(6) ?
O3 Cs1 O3 3 4 159.51(8) ?
O1 Cs1 N3 2_665 . 151.61(7) ?
O1 Cs1 N3 1_565 . 61.45(6) ?
O5 Cs1 N3 2_655 . 92.08(6) ?
O5 Cs1 N3 . . 48.49(5) ?
O3 Cs1 N3 3 . 106.11(6) ?
O3 Cs1 N3 4 . 66.04(6) ?
O1 Cs1 N3 2_665 2_655 61.45(6) ?
O1 Cs1 N3 1_565 2_655 151.61(7) ?
O5 Cs1 N3 2_655 2_655 48.49(5) ?
O5 Cs1 N3 . 2_655 92.08(6) ?
O3 Cs1 N3 3 2_655 66.03(6) ?
O3 Cs1 N3 4 2_655 106.11(6) ?
N3 Cs1 N3 . 2_655 137.57(8) ?
O1 Cs1 O4 2_665 3 66.05(7) ?
O1 Cs1 O4 1_565 3 93.97(7) ?
O5 Cs1 O4 2_655 3 77.60(6) ?
O5 Cs1 O4 . 3 137.70(5) ?
O3 Cs1 O4 3 3 36.92(6) ?
O3 Cs1 O4 4 3 155.15(6) ?
N3 Cs1 O4 . 3 138.81(6) ?
N3 Cs1 O4 2_655 3 57.79(6) ?
O1 Cs1 O4 2_665 4 93.97(7) ?
O1 Cs1 O4 1_565 4 66.05(7) ?
O5 Cs1 O4 2_655 4 137.70(6) ?
O5 Cs1 O4 . 4 77.60(6) ?
O3 Cs1 O4 3 4 155.15(6) ?
O3 Cs1 O4 4 4 36.92(6) ?
N3 Cs1 O4 . 4 57.79(6) ?
N3 Cs1 O4 2_655 4 138.81(6) ?
O4 Cs1 O4 3 4 144.69(7) ?
O1 Cs1 O8 2_665 7 140.41(6) ?
O1 Cs1 O8 1_565 7 48.43(6) ?
O5 Cs1 O8 2_655 7 79.97(5) ?
O5 Cs1 O8 . 7 90.40(5) ?
O3 Cs1 O8 3 7 52.64(6) ?
O3 Cs1 O8 4 7 124.92(6) ?
N3 Cs1 O8 . 7 59.05(6) ?
N3 Cs1 O8 2_655 7 116.39(6) ?
O4 Cs1 O8 3 7 79.82(6) ?
O4 Cs1 O8 4 7 103.61(6) ?
O1 Cs1 O8 2_665 8_556 48.43(6) ?
O1 Cs1 O8 1_565 8_556 140.41(6) ?
O5 Cs1 O8 2_655 8_556 90.40(5) ?
O5 Cs1 O8 . 8_556 79.97(5) ?
O3 Cs1 O8 3 8_556 124.92(6) ?
O3 Cs1 O8 4 8_556 52.64(6) ?
N3 Cs1 O8 . 8_556 116.39(6) ?
N3 Cs1 O8 2_655 8_556 59.05(6) ?
O4 Cs1 O8 3 8_556 103.61(6) ?
O4 Cs1 O8 4 8_556 79.82(6) ?
O8 Cs1 O8 7 8_556 168.92(7) ?
O7 Cs2 O7 5_565 . 180.0 ?
O7 Cs2 O5 5_565 8_455 103.32(6) ?
O7 Cs2 O5 . 8_455 76.68(6) ?
O7 Cs2 O5 5_565 4 76.68(6) ?
O7 Cs2 O5 . 4 103.32(6) ?
O5 Cs2 O5 8_455 4 180.00(11) ?
O7 Cs2 O3 5_565 5 106.12(6) ?
O7 Cs2 O3 . 5 73.88(6) ?
O5 Cs2 O3 8_455 5 54.16(6) ?
O5 Cs2 O3 4 5 125.84(6) ?
O7 Cs2 O3 5_565 1_565 73.88(6) ?
O7 Cs2 O3 . 1_565 106.12(6) ?
O5 Cs2 O3 8_455 1_565 125.84(6) ?
O5 Cs2 O3 4 1_565 54.16(6) ?
O3 Cs2 O3 5 1_565 180.00(10) ?
O7 Cs2 O6 5_565 8_455 68.69(6) ?
O7 Cs2 O6 . 8_455 111.31(6) ?
O5 Cs2 O6 8_455 8_455 38.43(5) ?
O5 Cs2 O6 4 8_455 141.57(5) ?
O3 Cs2 O6 5 8_455 80.81(5) ?
O3 Cs2 O6 1_565 8_455 99.19(5) ?
O7 Cs2 O6 5_565 4 111.31(6) ?
O7 Cs2 O6 . 4 68.69(6) ?
O5 Cs2 O6 8_455 4 141.57(5) ?
O5 Cs2 O6 4 4 38.43(5) ?
O3 Cs2 O6 5 4 99.19(5) ?
O3 Cs2 O6 1_565 4 80.81(5) ?
O6 Cs2 O6 8_455 4 180.00(9) ?
O7 Cs2 N2 5_565 5 60.13(6) ?
O7 Cs2 N2 . 5 119.87(6) ?
O5 Cs2 N2 8_455 5 60.69(6) ?
O5 Cs2 N2 4 5 119.31(6) ?
O3 Cs2 N2 5 5 47.39(5) ?
O3 Cs2 N2 1_565 5 132.61(5) ?
O6 Cs2 N2 8_455 5 55.26(5) ?
O6 Cs2 N2 4 5 124.74(5) ?
O7 Cs2 N2 5_565 1_565 119.87(6) ?
O7 Cs2 N2 . 1_565 60.13(6) ?
O5 Cs2 N2 8_455 1_565 119.31(6) ?
O5 Cs2 N2 4 1_565 60.69(6) ?
O3 Cs2 N2 5 1_565 132.61(5) ?
O3 Cs2 N2 1_565 1_565 47.39(5) ?
O6 Cs2 N2 8_455 1_565 124.74(5) ?
O6 Cs2 N2 4 1_565 55.26(5) ?
N2 Cs2 N2 5 1_565 180.0 ?
O7 Cs2 O2 5_565 3_455 46.92(5) ?
O7 Cs2 O2 . 3_455 133.09(5) ?
O5 Cs2 O2 8_455 3_455 114.79(5) ?
O5 Cs2 O2 4 3_455 65.21(5) ?
O3 Cs2 O2 5 3_455 78.04(6) ?
O3 Cs2 O2 1_565 3_455 101.96(6) ?
O6 Cs2 O2 8_455 3_455 100.16(5) ?
O6 Cs2 O2 4 3_455 79.84(5) ?
N2 Cs2 O2 5 3_455 54.28(5) ?
N2 Cs2 O2 1_565 3_455 125.72(5) ?
O7 Cs2 O2 5_565 7 133.08(5) ?
O7 Cs2 O2 . 7 46.91(5) ?
O5 Cs2 O2 8_455 7 65.21(5) ?
O5 Cs2 O2 4 7 114.79(5) ?
O3 Cs2 O2 5 7 101.96(6) ?
O3 Cs2 O2 1_565 7 78.04(6) ?
O6 Cs2 O2 8_455 7 79.84(5) ?
O6 Cs2 O2 4 7 100.16(5) ?
N2 Cs2 O2 5 7 125.72(5) ?
N2 Cs2 O2 1_565 7 54.28(5) ?
O2 Cs2 O2 3_455 7 180.00(6) ?
N5 O1 Cs1 . 1_545 140.2(2) ?
N6 O3 Cs2 . 1_545 130.86(18) ?
N6 O3 Cs1 . 3_445 93.91(18) ?
Cs2 O3 Cs1 1_545 3_445 110.96(7) ?
N6 O4 Cs1 . 3_445 88.50(16) ?
N7 O5 Cs2 . 4_545 99.67(16) ?
N7 O5 Cs1 . . 131.31(16) ?
Cs2 O5 Cs1 4_545 . 119.65(7) ?
N7 O6 Cs2 . 4_545 88.38(14) ?
N8 O7 Cs2 . . 118.85(17) ?
N8 O8 Cs1 . 7 127.02(16) ?
N2 N1 C1 . . 109.8(2) ?
N2 N1 H1A . . 125.1 ?
C1 N1 H1A . . 125.1 ?
N1 N2 C3 . . 104.9(2) ?
N1 N2 Cs2 . 1_545 130.12(15) ?
C3 N2 Cs2 . 1_545 121.71(17) ?
N4 N3 C4 . . 105.1(2) ?
N4 N3 Cs1 . . 128.32(16) ?
C4 N3 Cs1 . . 116.41(17) ?
N3 N4 C6 . . 109.6(2) ?
N3 N4 H1B . . 125.2 ?
C6 N4 H1B . . 125.2 ?
O2 N5 O1 . . 124.3(3) ?
O2 N5 C1 . . 119.1(2) ?
O1 N5 C1 . . 116.6(2) ?
O3 N6 O4 . . 124.1(3) ?
O3 N6 C3 . . 118.4(2) ?
O4 N6 C3 . . 117.5(2) ?
O3 N6 Cs1 . 3_445 66.57(17) ?
O4 N6 Cs1 . 3_445 71.87(15) ?
C3 N6 Cs1 . 3_445 137.60(16) ?
O6 N7 O5 . . 124.3(2) ?
O6 N7 C4 . . 118.3(2) ?
O5 N7 C4 . . 117.4(2) ?
O6 N7 Cs2 . 4_545 71.61(14) ?
O5 N7 Cs2 . 4_545 60.53(14) ?
C4 N7 Cs2 . 4_545 149.11(16) ?
O8 N8 O7 . . 124.3(2) ?
O8 N8 C6 . . 118.5(2) ?
O7 N8 C6 . . 117.1(2) ?
N1 C1 C2 . . 111.4(2) ?
N1 C1 N5 . . 119.1(2) ?
C2 C1 N5 . . 129.5(2) ?
C1 C2 C3 . . 99.5(2) ?
C1 C2 C5 . . 130.2(3) ?
C3 C2 C5 . . 130.2(2) ?
N2 C3 C2 . . 114.3(2) ?
N2 C3 N6 . . 117.7(2) ?
C2 C3 N6 . . 127.8(2) ?
N3 C4 C5 . . 114.3(2) ?
N3 C4 N7 . . 118.3(2) ?
C5 C4 N7 . . 127.3(2) ?
C4 C5 C6 . . 99.9(2) ?
C4 C5 C2 . . 129.6(2) ?
C6 C5 C2 . . 130.6(2) ?
N4 C6 C5 . . 111.1(2) ?
N4 C6 N8 . . 119.0(2) ?
C5 C6 N8 . . 129.8(2) ?
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
Cs1 O1 2_665 3.071(2) n
Cs1 O1 1_565 3.071(2) y
Cs1 O5 2_655 3.177(2) n
Cs1 O5 . 3.177(2) y
Cs1 O3 3 3.351(3) n
Cs1 O3 4 3.351(3) y
Cs1 N3 . 3.369(2) y
Cs1 N3 2_655 3.369(2) n
Cs1 O4 3 3.464(2) n
Cs1 O4 4 3.464(2) y
Cs1 O8 7 3.514(2) y
Cs1 O8 8_556 3.514(2) n
Cs2 O7 5_565 3.109(2) n
Cs2 O7 . 3.109(2) y
Cs2 O5 8_455 3.159(2) n
Cs2 O5 4 3.159(2) y
Cs2 O3 5 3.297(2) n
Cs2 O3 1_565 3.297(2) y
Cs2 O6 8_455 3.396(2) n
Cs2 O6 4 3.396(2) y
Cs2 N2 5 3.401(2) n
Cs2 N2 1_565 3.401(2) y
Cs2 O2 3_455 3.811(2) y
Cs2 O2 7 3.811(2) n
O1 N5 . 1.224(3) n
O2 N5 . 1.222(3) n
O3 N6 . 1.221(3) n
O4 N6 . 1.225(3) n
O5 N7 . 1.229(3) n
O6 N7 . 1.224(3) n
O7 N8 . 1.230(3) n
O8 N8 . 1.225(3) n
N1 N2 . 1.338(3) n
N1 C1 . 1.342(3) n
N1 H1A . 0.8700 n
N2 C3 . 1.340(3) n
N3 N4 . 1.339(3) n
N3 C4 . 1.340(3) n
N4 C6 . 1.346(3) n
N4 H1B . 0.8700 n
N5 C1 . 1.439(4) n
N6 C3 . 1.453(3) n
N7 C4 . 1.447(3) n
N8 C6 . 1.432(3) n
C1 C2 . 1.398(3) n
C2 C3 . 1.404(4) n
C2 C5 . 1.458(3) n
C4 C5 . 1.396(4) n
C5 C6 . 1.399(3) n
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
N1 H1A N4 1_545 0.87 1.99 2.832(3) 162 no
N4 H1B N1 1_565 0.87 1.99 2.832(3) 163 no
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
C1 N1 N2 C3 . . . . -0.7(3) ?
C1 N1 N2 Cs2 . . . 1_545 158.78(16) ?
C4 N3 N4 C6 . . . . -0.6(3) ?
Cs1 N3 N4 C6 . . . . 142.57(18) ?
Cs1 O1 N5 O2 1_545 . . . 53.4(5) ?
Cs1 O1 N5 C1 1_545 . . . -127.5(3) ?
Cs2 O3 N6 O4 1_545 . . . -167.5(2) ?
Cs1 O3 N6 O4 3_445 . . . -45.3(3) ?
Cs2 O3 N6 C3 1_545 . . . 10.7(4) ?
Cs1 O3 N6 C3 3_445 . . . 132.9(2) ?
Cs2 O3 N6 Cs1 1_545 . . 3_445 -122.2(2) ?
Cs1 O4 N6 O3 3_445 . . . 43.4(3) ?
Cs1 O4 N6 C3 3_445 . . . -134.9(2) ?
Cs2 O6 N7 O5 4_545 . . . 31.4(3) ?
Cs2 O6 N7 C4 4_545 . . . -148.0(2) ?
Cs2 O5 N7 O6 4_545 . . . -34.6(3) ?
Cs1 O5 N7 O6 . . . . -179.42(19) ?
Cs2 O5 N7 C4 4_545 . . . 144.81(19) ?
Cs1 O5 N7 C4 . . . . 0.0(4) ?
Cs1 O5 N7 Cs2 . . . 4_545 -144.8(2) ?
Cs1 O8 N8 O7 7 . . . 26.7(4) ?
Cs1 O8 N8 C6 7 . . . -152.15(18) ?
Cs2 O7 N8 O8 . . . . 66.2(3) ?
Cs2 O7 N8 C6 . . . . -114.9(2) ?
N2 N1 C1 C2 . . . . 0.7(3) ?
N2 N1 C1 N5 . . . . -178.4(2) ?
O2 N5 C1 N1 . . . . 169.4(2) ?
O1 N5 C1 N1 . . . . -9.8(4) ?
O2 N5 C1 C2 . . . . -9.5(4) ?
O1 N5 C1 C2 . . . . 171.4(3) ?
N1 C1 C2 C3 . . . . -0.4(3) ?
N5 C1 C2 C3 . . . . 178.5(2) ?
N1 C1 C2 C5 . . . . 177.9(2) ?
N5 C1 C2 C5 . . . . -3.2(5) ?
N1 N2 C3 C2 . . . . 0.5(3) ?
Cs2 N2 C3 C2 1_545 . . . -161.16(16) ?
N1 N2 C3 N6 . . . . -175.3(2) ?
Cs2 N2 C3 N6 1_545 . . . 23.1(3) ?
C1 C2 C3 N2 . . . . -0.1(3) ?
C5 C2 C3 N2 . . . . -178.3(2) ?
C1 C2 C3 N6 . . . . 175.2(2) ?
C5 C2 C3 N6 . . . . -3.1(4) ?
O3 N6 C3 N2 . . . . -22.2(4) ?
O4 N6 C3 N2 . . . . 156.2(2) ?
Cs1 N6 C3 N2 3_445 . . . 63.3(3) ?
O3 N6 C3 C2 . . . . 162.7(3) ?
O4 N6 C3 C2 . . . . -18.9(4) ?
Cs1 N6 C3 C2 3_445 . . . -111.8(3) ?
N4 N3 C4 C5 . . . . 0.4(3) ?
Cs1 N3 C4 C5 . . . . -147.90(19) ?
N4 N3 C4 N7 . . . . -178.0(2) ?
Cs1 N3 C4 N7 . . . . 33.7(3) ?
O6 N7 C4 N3 . . . . 155.1(3) ?
O5 N7 C4 N3 . . . . -24.4(4) ?
Cs2 N7 C4 N3 4_545 . . . 53.4(4) ?
O6 N7 C4 C5 . . . . -23.1(4) ?
O5 N7 C4 C5 . . . . 157.4(3) ?
Cs2 N7 C4 C5 4_545 . . . -124.8(3) ?
N3 C4 C5 C6 . . . . -0.1(3) ?
N7 C4 C5 C6 . . . . 178.2(3) ?
N3 C4 C5 C2 . . . . 179.4(3) ?
N7 C4 C5 C2 . . . . -2.3(5) ?
C1 C2 C5 C4 . . . . -43.6(4) ?
C3 C2 C5 C4 . . . . 134.1(3) ?
C1 C2 C5 C6 . . . . 135.7(3) ?
C3 C2 C5 C6 . . . . -46.5(4) ?
N3 N4 C6 C5 . . . . 0.5(3) ?
N3 N4 C6 N8 . . . . -176.5(2) ?
C4 C5 C6 N4 . . . . -0.3(3) ?
C2 C5 C6 N4 . . . . -179.8(3) ?
C4 C5 C6 N8 . . . . 176.4(3) ?
C2 C5 C6 N8 . . . . -3.1(5) ?
O8 N8 C6 N4 . . . . 175.1(2) ?
O7 N8 C6 N4 . . . . -3.9(4) ?
O8 N8 C6 C5 . . . . -1.4(4) ?
O7 N8 C6 C5 . . . . 179.6(3) ?
_cod_database_fobs_code 2243938