#------------------------------------------------------------------------------
#$Date: 2023-08-31 05:01:11 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022848.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_2022848
loop_
_publ_author_name
'Razzoqova, Surayyo'
'Ibragimov, Aziz'
'Torambetov, Batirbay'
'Kadirova, Shakhnoza'
'Holczbauer, Tamas'
'Ashurov, Jamshid'
'Ibragimov, Bakhtiyar'
_publ_section_title
;
Synthesis, structure and Hirshfeld surface analysis of a coordination
compound of cadmium acetate with 2-aminobenzoxazole
;
_journal_coeditor_code JY2035
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 862
_journal_page_last 866
_journal_paper_doi 10.1107/S2056989023007399
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '[Cd (C2 H3 O2)2 (C7 H6 N2 O1)2]'
_chemical_formula_moiety 'C18 H18 Cd N4 O6'
_chemical_formula_sum 'C18 H18 Cd N4 O6'
_chemical_formula_weight 498.76
_chemical_name_systematic
Bis(2-aminobenzoxazole-\kN^3^)bis(acetato-\k^2^O,O')cadmium(II)
_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
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 90
_cell_angle_beta 94.5340(10)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 25.0497(3)
_cell_length_b 9.84280(10)
_cell_length_c 16.7577(2)
_cell_measurement_reflns_used 6254
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 70.8220
_cell_measurement_theta_min 3.5270
_cell_volume 4118.83(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_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 0.993
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy diffractometer with a HyPix3000 detector'
_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 0.0299
_diffrn_reflns_av_unetI/netI 0.0313
_diffrn_reflns_limit_h_max 30
_diffrn_reflns_limit_h_min -30
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 11316
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.215
_diffrn_reflns_theta_min 3.540
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 8.866
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.79307
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.609
_exptl_crystal_description block
_exptl_crystal_F_000 2000
_exptl_crystal_size_max 0.17
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.12
_refine_diff_density_max 0.259
_refine_diff_density_min -0.591
_refine_ls_extinction_coef 0.000082(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 265
_refine_ls_number_reflns 3971
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.047
_refine_ls_R_factor_all 0.0347
_refine_ls_R_factor_gt 0.0297
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.4924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0748
_refine_ls_wR_factor_ref 0.0784
_reflns_number_gt 3434
_reflns_number_total 3971
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jy2035sup1.cif
_cod_data_source_block I
_cod_database_code 2022848
_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 0.314
_shelx_estimated_absorpt_t_max 0.416
_shelx_hkl_file
;
0 0 1 0.05 0.09
0 0 1 0.15 0.09
0 0 2 4383.38 98.36
0 0 2 4351.18 98.06
0 0 2 4354.83 98.09
0 0 3 -0.30 0.41
0 0 3 0.11 0.20
0 0 3 -0.12 0.23
0 0 4 55.88 2.74
0 0 4 60.13 2.55
0 0 4 52.81 2.39
0 0 -4 52.09 2.49
0 0 5 -0.13 0.56
0 0 5 0.10 0.33
0 0 -5 0.22 0.31
0 0 6 186.96 7.01
0 0 6 201.43 6.64
0 0 -6 191.53 6.78
0 0 7 -0.19 0.62
0 0 -7 0.17 0.47
0 0 8 667.05 19.66
0 0 8 678.90 18.95
0 0 -8 719.98 19.56
0 0 9 0.26 0.76
0 0 9 0.42 0.71
0 0 -9 0.48 0.71
0 0 -10 132.88 6.90
0 0 10 135.84 7.05
0 0 -11 -0.32 0.85
0 0 -12 8.06 1.97
0 0 13 0.40 1.12
0 0 14 1.70 1.34
0 0 15 0.44 1.06
0 0 16 37.63 4.45
0 0 16 38.80 4.36
0 0 17 0.41 1.07
0 0 17 0.39 0.78
0 0 18 24.97 3.29
0 0 18 26.21 3.27
0 0 19 -0.28 0.68
0 0 20 7.60 1.44
0 -2 0 795.04 18.70
0 -2 1 547.35 13.52
0 -2 1 569.20 13.74
0 -2 -1 549.09 13.20
0 2 1 537.53 14.22
0 2 1 573.18 13.68
0 2 2 83.94 3.48
0 -2 2 91.87 2.86
0 2 2 90.55 2.82
0 2 2 88.23 3.42
0 -2 2 82.65 3.15
0 -2 2 88.12 3.03
0 2 2 87.07 2.97
0 2 3 2.95 0.65
0 -2 3 3.16 0.60
0 -2 3 5.01 0.64
0 2 3 3.92 0.76
0 -2 3 3.02 0.60
0 2 4 4.10 0.72
0 -2 4 3.72 0.74
0 -2 4 3.39 0.61
0 -2 4 4.29 0.75
0 -2 4 3.71 0.70
0 2 5 396.19 11.69
0 -2 5 436.34 11.94
0 -2 5 419.65 11.79
0 -2 5 411.93 11.75
0 -2 6 94.68 4.30
0 2 6 82.19 4.09
0 -2 6 87.44 4.11
0 -2 6 87.24 4.09
0 -2 6 79.69 3.69
0 -2 7 370.97 11.63
0 2 7 346.99 11.62
0 -2 8 1.62 0.80
0 2 -8 2.30 0.83
0 2 8 0.44 0.69
0 -2 8 1.93 0.91
0 -2 9 531.58 16.45
0 2 -9 524.76 16.56
0 -2 9 549.14 16.76
0 2 -10 14.60 2.15
0 -2 10 6.46 1.48
0 -2 11 326.13 12.97
0 -2 11 332.33 12.47
0 2 -11 314.83 12.56
0 -2 12 9.94 2.18
0 2 12 9.86 2.13
0 -2 12 13.75 2.44
0 -2 12 14.43 2.37
0 2 -12 14.85 2.51
0 2 13 272.02 12.23
0 -2 13 262.83 11.95
0 -2 13 277.76 11.96
0 -2 13 297.69 12.66
0 2 -13 287.23 12.65
0 2 14 5.46 1.86
0 2 14 0.83 1.09
0 -2 14 2.41 1.38
0 -2 14 4.48 1.71
0 2 15 73.30 6.04
0 2 15 70.27 6.19
0 -2 15 88.25 6.42
0 -2 15 81.55 6.11
0 2 15 68.29 5.81
0 2 16 1.20 1.26
0 -2 16 1.56 1.16
0 -2 16 1.63 1.14
0 2 16 1.65 1.08
0 2 16 1.74 1.14
0 2 17 52.11 4.72
0 -2 17 56.30 4.79
0 2 17 54.22 4.97
0 2 17 52.68 4.78
0 -2 17 59.18 4.99
0 2 18 2.13 1.00
0 -2 18 2.37 1.10
0 2 18 1.63 1.02
0 2 18 2.17 1.06
0 -2 18 0.31 0.68
0 -2 19 16.60 2.17
0 2 19 15.04 2.10
0 2 19 13.41 2.00
0 -2 20 0.16 0.57
0 2 20 0.33 0.43
0 4 0 1381.88 34.77
0 4 0 1425.36 34.47
0 4 1 107.72 5.12
0 4 -1 111.20 4.89
0 4 1 121.11 4.80
0 4 1 118.47 5.42
0 -4 1 116.61 4.62
0 4 2 1565.98 38.43
0 -4 2 1561.45 37.27
0 4 2 1486.59 38.29
0 4 3 127.48 5.65
0 -4 3 119.46 5.00
0 -4 4 1048.85 27.04
0 4 4 1065.61 27.60
0 -4 5 279.92 9.40
0 -4 5 264.95 9.26
0 -4 6 520.19 15.58
0 -4 6 521.33 15.63
0 -4 7 239.49 9.21
0 -4 7 242.00 9.30
0 -4 8 261.77 10.15
0 -4 9 114.40 6.80
0 -4 9 108.57 6.22
0 -4 10 56.06 4.51
0 -4 10 45.44 4.38
0 -4 11 12.17 2.24
0 -4 11 16.06 2.82
0 -4 12 2.29 1.14
0 -4 12 5.01 1.60
0 4 13 12.77 2.69
0 -4 13 11.66 2.55
0 4 14 0.92 1.29
0 -4 14 0.86 1.42
0 4 15 11.86 2.56
0 -4 15 15.21 2.78
0 4 16 13.15 2.58
0 -4 16 11.12 2.40
0 4 17 8.15 1.89
0 -4 17 8.15 1.85
0 4 18 6.19 1.52
0 -4 18 9.27 1.79
0 4 19 2.87 0.89
0 -4 19 2.80 0.80
0 6 0 17.81 2.61
0 6 -1 1.67 1.00
0 6 1 3.61 1.30
0 6 -2 81.37 5.23
0 6 2 93.60 5.97
0 6 -2 97.53 6.16
0 -6 3 48.37 3.66
0 6 3 54.08 4.41
0 -6 4 59.06 4.49
0 -6 4 57.06 4.06
0 6 4 49.09 4.28
0 6 4 57.03 4.58
0 6 5 45.85 4.20
0 -6 5 48.46 3.87
0 -6 5 54.68 4.44
0 -6 5 51.39 3.99
0 6 6 32.03 3.60
0 -6 6 37.13 3.50
0 -6 6 38.92 3.90
0 -6 6 38.27 3.55
0 -6 7 219.14 9.77
0 6 7 217.42 10.33
0 -6 7 229.43 10.34
0 -6 7 222.01 9.88
0 -6 8 53.29 4.55
0 6 8 52.47 4.78
0 -6 8 52.59 4.72
0 -6 8 56.08 4.67
0 6 9 258.61 11.82
0 -6 9 245.52 11.28
0 -6 9 258.51 11.33
0 6 10 0.41 1.00
0 -6 10 0.39 0.66
0 -6 11 190.64 9.96
0 -6 12 -0.41 1.40
0 -6 13 117.18 7.53
0 -6 14 0.37 1.03
0 -6 15 52.70 4.49
0 6 15 45.31 4.44
0 -6 16 1.64 1.05
0 -6 -16 1.37 0.90
0 6 16 1.47 0.87
0 -6 -17 13.79 1.86
0 -6 17 14.14 1.92
0 8 0 197.57 10.16
0 8 0 197.62 10.83
0 8 1 0.48 0.94
0 8 -1 -0.48 0.96
0 8 -1 1.63 1.14
0 8 1 0.42 0.92
0 8 -2 239.93 11.35
0 8 2 253.58 12.29
0 8 -2 248.83 12.36
0 8 2 247.57 11.72
0 -8 2 234.61 10.83
0 8 -3 0.49 0.96
0 8 3 0.86 1.13
0 8 3 0.47 0.92
0 -8 3 0.75 0.83
0 8 4 146.38 8.92
0 8 -4 164.15 9.69
0 -8 4 152.39 8.59
0 8 5 34.76 4.25
0 -8 5 29.29 3.72
0 8 6 30.19 4.02
0 -8 6 26.99 3.61
0 8 6 26.96 3.64
0 8 7 58.72 5.51
0 -8 7 62.48 5.42
0 8 7 59.80 5.57
0 8 8 10.70 2.43
0 -8 8 9.33 2.22
0 8 8 12.82 2.62
0 8 9 29.39 3.89
0 -8 9 28.94 3.64
0 8 9 31.53 4.08
0 8 10 35.88 4.11
0 -8 10 46.39 4.38
0 -8 11 61.35 4.84
0 8 11 62.62 5.55
0 8 12 -0.38 0.76
0 8 13 27.34 3.23
0 8 14 6.30 1.47
0 8 15 5.57 1.18
0 10 0 63.77 5.43
0 10 -1 1.18 1.24
0 10 1 0.41 0.91
0 10 2 70.25 5.78
0 10 3 3.29 1.53
0 -10 -3 3.92 1.46
0 -10 3 4.34 1.52
0 10 4 32.38 3.93
0 -10 4 39.12 3.88
0 -10 -4 34.81 3.70
0 10 5 12.60 2.39
0 -10 5 13.36 2.38
0 10 6 26.25 3.35
0 -10 6 21.69 2.90
0 10 7 27.35 3.35
0 -10 7 32.15 3.35
0 10 8 6.38 1.62
0 -10 8 9.27 1.81
0 -10 9 31.07 2.99
0 -10 10 2.09 0.83
0 10 10 3.26 1.04
0 -10 11 10.50 1.40
0 10 11 13.74 1.75
0 -12 0 28.96 2.41
0 -12 -1 -0.17 0.44
0 -12 1 -0.17 0.41
0 -12 2 13.20 1.57
-1 -1 20 -0.19 0.64
-1 1 20 0.19 0.57
-1 1 19 27.97 2.98
-1 -1 19 25.86 2.93
-1 -1 19 22.91 2.71
-1 1 19 25.84 2.88
-1 -1 18 0.34 1.02
-1 1 18 -0.32 1.01
-1 1 18 -0.34 1.08
-1 1 18 -0.33 1.05
-1 -1 18 -0.33 0.98
-1 1 17 60.08 5.16
-1 -1 17 62.72 5.36
-1 1 17 57.88 5.24
-1 1 17 64.63 5.37
-1 -1 17 62.53 5.29
-1 1 16 1.69 1.33
-1 1 16 1.69 1.51
-1 -1 16 0.83 1.43
-1 1 15 108.28 7.50
-1 1 15 113.15 7.61
-1 -1 15 106.56 7.35
-1 -1 14 5.02 1.71
-1 1 14 4.26 1.58
-1 -1 13 72.44 5.80
-1 -1 12 44.58 4.30
1 1 -12 40.23 4.12
-1 -1 11 24.06 3.03
-1 -1 11 20.07 2.58
1 1 -11 17.55 2.58
-1 -1 11 26.16 3.18
-1 1 11 16.75 2.57
-1 -1 10 243.72 9.66
1 1 -10 257.58 10.25
-1 -1 10 246.07 10.20
-1 1 10 243.91 10.23
1 -1 -9 100.89 5.54
-1 -1 9 100.37 5.27
1 1 -9 94.46 5.36
-1 -1 9 101.28 5.61
-1 1 9 99.57 5.61
1 -1 -8 790.64 21.81
-1 -1 8 794.89 21.36
1 1 -8 791.85 21.67
-1 1 8 745.92 21.78
-1 -1 8 786.30 22.10
1 -1 -7 41.40 2.97
-1 1 7 40.70 3.05
-1 -1 7 44.55 3.16
1 1 -7 39.39 2.80
-1 -1 7 47.69 3.01
-1 -1 7 43.35 2.64
-1 -1 6 1155.30 29.35
-1 1 6 1097.07 29.23
1 1 -6 1207.36 29.09
1 -1 -6 1177.35 29.13
-1 -1 6 1164.84 28.36
-1 -1 6 1165.41 28.81
-1 -1 5 49.05 2.84
-1 1 5 43.86 2.71
-1 -1 5 48.90 2.57
-1 -1 5 48.99 2.39
1 1 -5 51.21 2.67
1 -1 -5 47.93 2.68
-1 1 4 1262.72 32.31
-1 -1 4 1399.79 32.50
1 -1 -4 1339.31 31.30
-1 -1 4 1365.73 31.63
-1 -1 4 1372.07 32.03
1 -1 -4 1357.20 32.24
-1 -1 3 4.40 0.74
-1 1 3 4.40 0.73
-1 -1 3 4.88 0.63
-1 -1 3 3.25 0.44
-1 -1 3 3.19 0.55
1 -1 -3 2.53 0.29
-1 -1 2 693.46 16.19
-1 -1 2 716.05 16.57
-1 1 2 653.10 16.76
-1 -1 2 710.65 16.57
-1 1 2 693.11 16.40
1 1 -1 521.72 12.26
1 -1 -1 522.59 12.55
-1 -1 1 537.38 12.24
-1 1 1 532.62 12.24
-1 -1 1 525.65 12.51
1 1 0 666.16 14.90
1 1 0 617.63 14.93
-1 -1 0 631.10 14.44
1 1 0 618.24 15.03
1 -1 1 3102.93 69.76
1 1 1 3182.08 69.99
1 -1 1 3011.02 69.74
1 -1 1 3198.11 69.78
1 -1 1 3149.25 69.30
1 1 1 3263.66 69.79
1 -1 2 1131.98 26.91
1 -1 2 1162.81 26.90
-1 -1 -2 1125.49 26.71
1 1 2 1184.69 26.84
1 -1 2 1183.03 26.87
1 -1 3 727.93 18.25
1 -1 3 760.00 18.24
-1 -1 -3 768.21 18.24
1 1 3 739.02 18.38
1 -1 3 774.34 18.43
1 -1 4 117.13 4.21
1 1 4 124.71 4.45
1 -1 4 128.61 4.52
-1 -1 -4 123.14 4.32
1 -1 4 120.52 4.26
1 -1 4 123.87 4.25
1 -1 5 148.15 5.38
1 1 5 136.30 5.26
-1 -1 -5 147.38 5.24
1 -1 5 143.06 5.06
1 -1 5 143.28 5.06
1 1 6 247.21 8.45
1 -1 6 271.22 8.69
-1 -1 -6 262.80 8.37
1 -1 6 244.16 8.02
1 -1 6 260.54 8.19
1 -1 7 434.85 12.97
1 1 7 404.10 12.82
-1 -1 -7 413.32 12.71
1 -1 7 431.21 12.56
1 -1 7 425.97 12.47
1 1 8 15.47 1.96
1 -1 8 20.27 2.17
1 -1 8 20.72 2.09
1 -1 8 14.28 1.73
-1 -1 -8 17.60 2.03
-1 1 -8 18.09 2.08
1 -1 9 937.73 25.51
-1 1 -9 974.80 26.14
-1 -1 -9 915.80 25.89
1 -1 10 53.05 3.88
-1 -1 -10 45.47 3.86
-1 1 -10 51.63 4.03
1 -1 11 282.04 10.83
1 -1 11 260.41 11.09
-1 -1 -11 254.96 11.03
-1 1 -11 275.72 11.32
1 -1 12 120.25 7.26
1 1 12 107.04 6.94
-1 1 -12 126.53 7.41
1 1 13 151.66 8.77
1 1 13 168.33 9.11
1 -1 13 145.18 8.48
-1 1 -13 160.73 8.93
1 -1 14 73.18 5.88
1 1 14 69.81 5.78
-1 1 -14 72.61 6.10
1 1 14 54.08 5.27
1 1 15 13.01 2.68
1 1 15 11.79 2.61
1 -1 15 10.21 2.46
1 -1 15 6.81 1.99
1 1 15 12.56 2.59
1 1 16 16.77 2.81
1 1 16 20.00 3.22
1 -1 16 12.51 2.52
1 -1 16 13.66 2.62
1 1 16 13.46 2.66
1 1 17 4.76 1.76
1 -1 17 1.58 1.18
1 1 17 3.40 1.35
1 1 17 1.15 1.32
1 -1 17 4.17 1.72
1 1 18 10.80 2.11
1 1 18 10.72 2.04
1 -1 18 13.10 2.30
1 1 18 11.53 2.23
1 -1 18 13.64 2.38
1 1 19 0.53 0.83
1 -1 19 0.53 0.79
1 -1 20 8.51 1.40
1 1 20 10.06 1.49
-1 3 19 5.62 1.32
-1 3 18 -0.31 1.02
-1 3 17 7.60 1.93
-1 -3 17 12.71 2.31
-1 3 16 5.18 1.82
-1 -3 16 6.17 1.96
-1 3 15 24.38 3.60
-1 -3 15 22.93 3.48
-1 -3 14 47.75 4.86
-1 -3 13 16.08 2.71
-1 -3 13 17.95 3.07
-1 -3 12 65.20 5.19
-1 -3 12 71.64 5.80
-1 -3 11 28.54 3.54
-1 -3 11 30.53 3.35
1 3 -10 136.20 7.24
-1 -3 10 154.93 8.05
-1 -3 10 151.75 7.52
1 3 -9 12.57 1.97
-1 -3 9 18.42 2.28
-1 -3 8 850.13 23.50
1 3 -8 851.39 23.39
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24 2 -9 96.36 6.46
24 -2 -9 105.07 6.56
-24 -2 9 106.81 6.82
24 2 -8 3.07 1.32
24 -2 -8 2.55 1.25
24 2 -8 3.18 1.18
-24 -2 8 4.67 1.89
24 2 -7 157.60 8.18
24 2 -7 129.82 8.06
24 -2 -7 148.05 8.31
24 2 -6 1.48 1.10
24 2 -6 0.42 1.10
24 -2 -6 0.40 0.88
24 -2 -5 189.48 9.53
24 2 -5 200.79 9.88
24 2 -5 167.92 9.64
24 -2 -5 188.28 9.89
24 2 -4 -0.39 0.96
24 -2 -4 1.16 1.16
24 2 -4 1.30 1.14
24 -2 -4 1.24 1.16
24 -2 -3 66.20 5.46
24 2 -3 62.29 5.38
24 2 -3 60.64 5.65
24 -2 -3 76.07 6.00
24 2 -2 25.70 3.42
24 -2 -2 26.52 3.52
24 2 -1 0.39 0.86
24 -2 -1 2.03 1.27
24 -2 -1 0.38 0.92
24 -2 0 16.13 2.62
24 -2 0 25.98 3.47
24 -2 0 21.99 3.14
24 -2 1 -0.40 1.14
24 -2 1 -0.39 0.78
24 -2 2 0.80 1.05
24 -2 2 3.54 1.51
24 -2 3 0.39 0.96
24 -2 3 1.18 1.03
24 2 3 3.17 1.36
24 -2 4 3.82 1.47
24 -2 4 0.39 1.02
24 2 4 2.79 1.37
24 -2 5 8.42 2.03
24 -2 5 6.37 1.79
24 2 5 11.31 2.27
24 2 5 7.44 1.87
24 -2 5 4.61 1.58
24 -2 6 2.40 1.13
24 -2 6 6.07 1.70
24 -2 6 2.01 1.33
24 2 6 2.76 1.33
24 -2 7 46.41 4.19
24 -2 7 50.30 4.31
24 2 7 51.04 4.38
24 -2 8 2.39 1.03
24 -2 8 2.79 1.14
24 2 8 2.87 1.24
24 -2 9 30.11 3.02
24 -2 9 40.06 3.36
24 2 9 34.34 3.19
24 -2 10 1.04 0.69
24 -2 10 2.61 0.95
24 2 10 3.08 1.02
-24 -4 12 -0.34 0.57
-24 -4 11 8.44 1.50
-24 -4 10 4.09 1.37
24 4 -9 2.18 0.93
-24 -4 9 1.74 1.15
24 4 -8 17.59 2.42
-24 -4 8 22.86 2.99
24 4 -7 12.36 2.14
-24 -4 7 14.29 2.47
24 4 -6 66.38 5.02
-24 -4 6 61.63 5.20
24 4 -5 20.53 2.96
-24 -4 5 17.96 2.94
24 4 -4 44.32 4.29
24 4 -3 -0.36 0.88
24 4 -2 26.75 3.32
24 -4 -1 3.11 1.33
24 4 -1 3.81 1.38
24 -4 -1 4.03 1.50
24 -4 0 116.06 6.96
24 -4 0 94.50 6.49
24 -4 1 0.71 1.11
24 -4 1 0.36 1.01
24 -4 2 149.23 8.06
24 -4 2 148.24 8.11
24 4 2 149.55 8.24
24 -4 3 3.44 1.41
24 -4 3 1.70 1.17
24 -4 3 2.85 1.13
24 4 3 2.92 1.31
24 -4 4 66.45 4.94
24 -4 4 67.68 5.10
24 -4 4 74.04 5.38
24 4 4 72.10 5.56
24 -4 5 1.52 0.90
24 -4 5 0.90 0.79
24 4 5 1.03 1.02
24 -4 6 22.65 2.72
24 4 6 16.41 2.54
24 -4 6 15.64 2.30
24 4 7 2.33 1.04
24 -4 7 4.66 1.26
24 -4 8 9.37 1.62
24 -4 9 0.38 0.50
24 6 -8 0.74 0.52
-24 -6 8 -0.72 0.57
-24 6 7 32.19 2.85
24 6 -7 29.42 2.73
-24 6 6 0.71 0.74
24 6 -6 0.47 0.62
-24 6 5 17.40 2.25
24 6 -5 13.06 1.96
24 -6 -5 15.38 2.06
-24 6 4 2.10 1.01
24 6 -4 3.90 1.15
24 -6 -4 2.51 1.00
-24 6 3 5.64 1.41
24 6 -3 4.95 1.32
24 -6 -3 6.78 1.56
-24 6 2 21.58 2.60
24 -6 -2 14.71 2.19
24 -6 -1 0.27 0.66
24 -6 0 27.16 2.90
24 -6 1 1.05 0.69
24 -6 2 17.56 2.32
24 6 2 16.70 2.35
24 -6 3 2.90 0.99
24 6 3 3.74 1.19
24 -6 4 13.94 1.91
24 6 4 10.90 1.87
24 6 5 4.64 1.16
24 6 6 10.57 1.61
25 1 -13 17.78 1.90
25 -1 -13 16.45 1.81
25 1 -12 18.71 2.27
25 -1 -12 18.59 2.21
25 1 -11 17.48 2.37
25 -1 -11 15.67 2.23
-25 -1 11 16.44 2.27
25 1 -10 52.25 4.33
25 -1 -10 42.94 3.93
-25 -1 10 49.45 4.15
25 1 -9 14.58 2.48
25 -1 -9 13.86 2.32
-25 -1 9 13.83 2.49
25 1 -8 25.50 3.36
25 -1 -8 35.45 3.81
-25 -1 8 32.52 3.80
25 1 -7 11.53 2.38
25 -1 -7 12.78 2.44
25 1 -6 11.59 2.38
25 -1 -6 18.58 2.93
25 1 -5 2.13 1.20
25 -1 -5 6.24 1.80
25 -1 -4 68.02 5.56
25 1 -4 71.98 5.92
25 -1 -4 66.11 5.66
25 -1 -3 1.58 1.18
25 1 -3 0.88 1.23
25 -1 -3 3.00 1.53
25 1 -2 53.93 4.89
25 -1 -2 59.81 5.22
25 1 -1 74.34 5.72
25 -1 -1 75.89 5.89
25 1 0 25.15 3.29
25 -1 0 22.64 3.20
25 -1 1 64.72 5.39
25 -1 1 69.15 5.53
25 -1 2 15.14 2.59
25 -1 2 7.68 1.96
25 -1 3 19.48 2.99
25 -1 3 21.58 3.10
25 -1 4 15.21 2.54
25 -1 4 13.17 2.42
25 1 5 19.40 2.95
25 -1 5 25.84 3.23
25 -1 5 25.83 3.32
25 -1 5 28.78 3.35
25 -1 6 3.98 1.48
25 1 6 3.71 1.42
25 -1 6 5.83 1.61
25 -1 6 5.61 1.54
25 -1 7 27.24 3.05
25 -1 7 22.50 2.92
25 1 7 28.39 3.23
25 -1 8 0.81 0.85
25 1 8 1.10 0.77
25 -1 8 1.57 0.82
25 -1 9 28.35 2.82
25 1 9 28.04 2.84
25 -1 9 25.57 2.55
25 -1 10 1.32 0.84
25 1 10 0.76 0.71
-25 -3 12 13.13 1.65
-25 -3 11 3.04 1.12
-25 -3 10 29.23 3.03
-25 -3 9 2.07 1.31
25 3 -8 60.11 4.37
-25 -3 8 59.96 4.86
25 3 -7 4.25 1.32
-25 -3 7 1.75 1.63
25 3 -6 89.80 5.91
-25 -3 6 82.65 6.07
25 3 -5 7.93 1.85
25 3 -4 109.49 6.91
25 -3 -4 127.68 7.16
25 3 -3 2.16 1.18
25 -3 -3 2.08 1.19
25 3 -2 56.17 4.88
25 -3 -2 54.45 4.76
25 -3 -1 12.66 2.39
25 3 -1 10.48 2.09
25 -3 -1 11.05 2.22
25 -3 0 66.61 5.26
25 -3 0 57.61 4.94
25 -3 0 60.91 4.86
25 -3 1 41.72 4.13
25 -3 1 42.69 4.12
25 -3 1 42.28 4.01
25 -3 2 29.70 3.58
25 -3 2 39.46 3.89
25 -3 2 37.31 3.82
25 -3 3 40.29 3.93
25 -3 3 38.34 3.90
25 -3 3 36.58 3.77
25 -3 4 15.04 2.44
25 -3 4 13.46 2.21
25 -3 4 14.59 2.37
25 3 4 18.33 2.70
25 -3 5 10.68 2.13
25 -3 5 11.37 1.97
25 -3 5 8.66 1.88
25 3 5 9.00 1.97
25 -3 6 8.67 1.78
25 -3 7 4.97 1.30
25 -3 8 1.36 0.75
25 -3 9 6.72 1.24
25 5 -9 5.76 1.10
25 5 -8 17.52 2.03
25 5 -7 5.78 1.30
25 5 -6 14.75 2.12
25 5 -5 1.89 0.93
25 5 -4 12.05 2.04
25 5 -3 0.28 0.63
25 -5 -3 0.29 0.70
25 5 -2 3.05 1.07
25 -5 -2 3.23 1.17
25 -5 -1 12.98 2.17
25 -5 0 0.59 0.71
25 -5 1 32.97 3.30
25 -5 2 4.62 1.28
25 -5 2 5.81 1.43
25 5 3 34.53 3.41
25 -5 3 38.04 3.37
25 5 4 2.94 1.19
25 -5 4 7.08 1.46
25 5 5 32.10 3.13
25 -5 5 41.07 3.26
25 5 6 -0.22 0.54
26 0 -12 41.35 3.04
26 0 -11 0.24 0.52
26 0 -10 37.72 3.47
-26 0 9 0.28 0.95
26 0 -9 0.31 0.69
-26 0 8 61.76 4.80
26 0 -8 65.71 5.15
26 0 -7 0.36 0.81
26 0 -6 66.06 5.48
26 0 -5 -0.40 0.88
26 0 -4 67.07 5.65
26 0 -4 65.06 5.26
26 0 -3 0.38 0.91
26 0 -2 7.91 1.91
26 0 -1 -0.37 0.98
26 0 0 0.37 0.82
26 0 1 0.36 0.71
26 0 2 -0.69 0.91
26 0 3 -0.33 0.57
26 0 4 4.03 1.38
26 0 5 -0.31 0.69
26 0 6 5.94 1.46
26 0 6 6.69 1.63
26 0 7 0.55 0.94
26 0 8 13.57 2.01
26 0 9 0.40 0.65
26 2 -11 0.19 0.77
-26 -2 11 0.20 0.62
26 2 -10 1.42 0.81
-26 -2 10 1.20 0.89
26 2 -9 12.79 2.07
26 -2 -9 18.00 2.34
-26 -2 9 16.77 2.43
26 2 -8 7.27 1.68
26 -2 -8 8.05 1.69
-26 -2 8 5.31 1.76
26 2 -7 46.70 4.25
26 -2 -7 48.38 4.16
-26 -2 7 47.15 4.36
26 -2 -7 47.72 3.96
26 -2 -6 4.29 1.30
26 2 -6 6.98 1.77
26 -2 -6 6.98 1.75
26 -2 -5 33.56 3.55
26 2 -5 34.31 3.82
26 -2 -4 24.54 3.15
26 2 -3 82.16 5.72
26 -2 -3 91.08 6.10
26 -2 -2 2.87 1.51
26 -2 -1 162.30 8.60
26 -2 0 1.08 1.24
26 -2 1 206.69 9.88
26 -2 1 204.23 9.63
26 -2 2 5.57 1.66
26 -2 2 4.40 1.51
26 -2 3 78.51 5.52
26 -2 3 82.14 5.70
26 -2 4 0.30 0.80
26 2 4 0.31 0.88
26 -2 4 -0.32 0.77
26 -2 4 0.64 0.71
26 -2 5 40.17 3.78
26 -2 5 45.50 3.85
26 2 5 39.86 3.72
26 -2 5 40.61 3.75
26 -2 6 2.48 1.02
26 -2 6 3.10 1.15
26 2 6 2.40 1.21
26 -2 7 13.41 1.96
26 -2 7 14.33 2.04
26 2 7 15.21 2.10
26 -2 8 1.24 0.68
26 -2 8 1.34 0.87
26 2 8 0.20 0.70
-26 -4 9 0.80 0.72
-26 -4 8 28.16 2.82
-26 -4 7 -0.25 0.79
26 4 -7 0.71 0.62
-26 -4 6 42.69 3.76
26 4 -6 51.76 3.93
26 4 -5 -0.28 0.67
26 4 -4 24.48 2.85
26 4 -3 0.58 0.71
26 -4 -3 -0.59 0.83
26 -4 -2 5.98 1.49
26 -4 -1 8.47 1.71
26 -4 -1 6.58 1.58
26 -4 0 0.57 0.80
26 -4 0 1.18 0.88
26 -4 1 25.65 2.93
26 -4 1 25.40 2.93
26 -4 2 0.28 0.68
26 -4 2 0.55 0.67
26 -4 3 0.52 0.73
26 -4 3 1.35 0.89
26 -4 4 0.97 0.76
26 -4 4 3.24 1.03
26 4 4 3.44 1.15
26 -4 5 0.43 0.57
26 -4 6 10.70 1.57
26 -4 7 3.17 0.83
26 6 -5 32.68 2.54
26 -6 -5 32.79 2.51
26 6 -4 15.08 1.77
26 -6 -4 17.70 1.90
26 -6 -3 36.16 2.79
26 -6 -2 12.69 1.72
26 -6 -1 30.56 2.62
26 -6 0 4.15 1.06
26 -6 1 28.60 2.48
26 -6 2 -0.17 0.51
27 1 -11 3.72 0.93
27 -1 -11 4.62 1.02
27 1 -10 4.59 1.15
27 -1 -10 3.39 1.03
27 1 -9 20.43 2.47
27 -1 -9 26.28 2.75
-27 -1 9 24.38 2.68
27 -1 -9 23.85 2.45
27 1 -8 2.29 1.03
27 -1 -8 1.67 0.92
-27 -1 8 0.28 1.03
27 -1 -8 1.24 0.78
27 1 -7 73.30 5.26
27 -1 -7 73.24 5.19
-27 -1 7 73.30 5.21
27 -1 -7 78.95 5.04
27 -1 -6 -0.30 0.72
27 1 -6 0.33 0.66
27 -1 -6 0.33 0.65
27 1 -5 50.46 4.26
27 -1 -5 44.16 4.06
27 1 -4 0.33 0.79
27 -1 -4 0.66 0.86
27 1 -3 68.59 5.19
27 -1 -3 85.73 5.75
27 1 -2 0.33 0.65
27 -1 -2 0.68 0.90
27 1 -1 32.08 3.48
27 -1 -1 26.36 3.25
27 1 0 16.06 2.43
27 -1 0 18.63 2.76
27 -1 1 37.71 3.81
27 -1 2 40.48 3.87
27 -1 3 16.92 2.46
27 -1 4 19.22 2.59
27 1 4 25.56 2.98
27 -1 4 25.22 2.88
27 -1 5 0.82 0.86
27 1 5 1.39 0.91
27 -1 5 0.76 0.71
27 -1 6 17.43 2.25
27 1 6 15.46 2.20
27 -1 7 0.43 0.73
27 1 7 0.22 0.68
27 -1 8 5.99 1.18
27 1 8 5.01 1.13
-27 -3 9 11.51 1.69
-27 -3 8 6.08 1.42
-27 -3 7 21.89 2.63
-27 -3 6 2.25 1.22
-27 -3 5 41.28 3.89
27 -3 -4 1.59 0.87
27 -3 -3 28.96 3.02
27 -3 -3 23.16 2.76
27 -3 -2 0.58 0.76
27 -3 -2 0.85 0.84
27 -3 -1 17.90 2.51
27 -3 -1 13.19 2.09
27 -3 0 31.78 3.30
27 -3 0 26.47 2.91
27 -3 1 4.07 1.35
27 -3 1 2.93 1.12
27 -3 2 61.87 4.58
27 -3 3 -0.27 0.60
27 -3 4 20.15 2.38
27 -3 4 21.80 2.54
27 -3 5 -0.44 0.58
27 -3 6 17.27 1.97
27 -5 -6 0.50 0.52
27 -5 -5 50.38 3.33
27 -5 -4 10.23 1.59
27 -5 -3 44.19 3.29
27 -5 -2 14.71 1.92
27 -5 -1 33.71 2.88
27 -5 0 6.83 1.34
27 -5 1 20.12 2.17
27 -5 2 4.12 1.04
27 -5 3 18.99 1.96
28 0 -9 -0.38 0.56
-28 0 8 13.34 1.97
28 0 -8 16.27 2.05
-28 0 7 -0.50 0.90
28 0 -7 -0.49 0.64
28 0 -6 41.89 3.61
28 0 -5 -0.28 0.63
28 0 -4 27.09 3.01
28 0 -3 0.30 0.73
28 0 -2 38.82 3.69
28 0 -1 -0.30 0.67
28 0 0 58.23 4.51
28 0 1 -0.28 0.69
28 0 2 67.15 4.62
28 0 3 0.28 0.83
28 0 4 37.12 3.33
28 0 5 -0.47 0.94
28 0 6 28.31 2.66
28 0 7 -0.35 0.57
-28 -2 9 23.37 2.25
28 2 -9 24.00 2.18
-28 -2 8 -0.43 0.71
28 2 -8 -0.20 0.44
-28 -2 7 38.60 3.35
28 2 -7 37.96 3.12
28 -2 -7 40.67 3.09
-28 -2 6 -0.27 0.84
28 2 -6 0.23 0.62
28 -2 -6 0.23 0.67
28 2 -5 41.94 3.50
28 -2 -5 49.48 3.75
28 -2 -4 2.90 1.05
28 2 -4 3.29 1.07
28 -2 -3 12.94 2.08
28 -2 -2 -0.28 0.74
28 -2 -1 10.53 1.93
28 -2 0 2.83 1.12
28 -2 1 0.28 0.78
28 -2 2 4.23 1.29
28 2 2 3.86 1.28
28 -2 2 4.51 1.29
28 -2 3 8.90 1.62
28 2 3 8.93 1.67
28 -2 3 10.44 1.79
28 -2 4 1.71 0.85
28 2 4 1.54 0.93
28 -2 4 2.27 0.98
28 -2 5 25.74 2.40
28 2 5 19.10 2.15
28 -4 -6 24.21 2.19
28 -4 -5 6.30 1.20
28 -4 -4 23.83 2.36
28 -4 -3 8.59 1.48
28 -4 -2 55.95 3.76
28 -4 -1 10.77 1.64
28 -4 0 46.08 3.33
28 -4 0 43.29 3.23
28 -4 1 1.35 0.69
28 -4 1 1.18 0.75
28 -4 2 25.95 2.37
29 1 -8 13.31 1.63
-29 -1 7 -0.21 0.79
29 1 -7 0.77 0.63
29 -1 -7 1.11 0.64
-29 -1 6 27.07 2.80
29 1 -6 28.84 2.68
29 -1 -6 31.96 2.82
29 1 -5 0.91 0.71
29 -1 -5 2.05 0.96
29 -1 -4 13.04 1.92
29 1 -4 12.02 1.86
29 -1 -3 4.01 1.22
29 1 -3 5.52 1.26
29 1 -2 6.22 1.39
29 -1 -2 5.36 1.30
29 1 -1 4.44 1.19
29 -1 -1 4.59 1.34
29 -1 0 24.51 2.69
29 -1 1 9.14 1.65
29 -1 2 16.10 2.16
29 1 2 22.56 2.50
29 -1 2 22.13 2.44
29 -1 3 21.10 2.35
29 1 3 15.93 2.07
29 -1 3 19.72 2.21
29 -1 4 0.79 0.68
29 1 4 1.80 0.86
29 -1 5 15.17 1.77
29 1 5 15.40 1.80
-29 -3 5 -0.19 0.56
29 -3 -5 0.16 0.36
-29 -3 4 25.17 2.48
29 -3 -3 1.70 0.79
29 -3 -2 41.14 3.11
29 -3 -1 19.43 2.15
29 -3 0 48.67 3.42
29 -3 1 17.68 2.03
29 -3 2 20.80 2.17
30 0 -6 40.40 2.87
-30 0 5 1.75 0.90
30 0 -5 0.19 0.55
30 0 -4 33.04 2.77
30 0 -3 -0.20 0.45
30 0 -2 0.21 0.50
30 0 -1 0.20 0.57
30 0 0 6.77 1.28
30 0 1 -0.82 0.70
30 0 2 5.18 1.13
30 0 3 -0.17 0.60
30 -2 -4 0.67 0.52
-30 -2 4 0.37 0.67
30 -2 -3 21.91 2.13
-30 -2 3 17.02 2.02
30 -2 -2 -0.37 0.52
30 -2 -1 41.41 3.02
30 -2 0 2.38 0.83
30 -2 1 51.48 3.32
0 0 0 0.00 0.00
TITL exp_863+L2CdAST in C2/c
REM C2/c (#15 in standard setting)
CELL 1.54184 25.049694 9.842753 16.757686 90.0000 94.5341 90.0000
ZERR 18.00 0.000291 0.000119 0.000230 0.0000 0.0011 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H N O
UNIT 198.00 180.00 18.00 18.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 35027
_shelx_res_file
;
TITL exp_863+l2cdast_a.res in C2/c
exp_863+l2cdast.res
created by SHELXL-2016/6 at 12:10:51 on 10-Jul-2023
REM Old TITL exp_863+l2cdast_a.res in C2/c
REM SHELXT solution in C2/c: R1 0.127, Rweak 0.016, Alpha 0.037
REM 0.485 for 247 systematic absences, Orientation as input
REM Formula found by SHELXT: C21 O5 N2 Cd
CELL 1.54184 25.0497 9.8428 16.7577 90 94.534 90
ZERR 18 0.0003 0.0001 0.0002 0 0.001 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cd N O
UNIT 144 144 8 32 48
EQIV $1 1-X,1-Y,1-Z
EQIV $2 1.5-X,0.5-Y,1-Z
L.S. 4 0 0
PLAN 50
SIZE 0.17 0.12 0.14
HTAB N4 O6_$1
HTAB N2 O4_$2
HTAB N4 O3
HTAB N2 O5
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.038400 0.492400
EXTI 0.000082
FVAR 0.15172
CD1 3 0.624099 0.362156 0.519803 11.00000 0.04847 0.04693 =
0.06296 -0.00134 0.01144 0.00942
O1 5 0.733713 0.059814 0.646625 11.00000 0.05849 0.06264 =
0.08368 0.01576 0.00567 0.01463
O2 5 0.473495 0.294487 0.639586 11.00000 0.05777 0.07229 =
0.10457 0.00260 0.03207 0.00075
N1 4 0.678015 0.225207 0.601127 11.00000 0.05016 0.05128 =
0.06039 0.00174 0.00938 0.01012
O6 5 0.593624 0.383373 0.384707 11.00000 0.05986 0.09369 =
0.08443 -0.01116 0.00958 0.02076
O4 5 0.683738 0.544662 0.526811 11.00000 0.06081 0.05844 =
0.11885 -0.01882 0.01631 0.01110
N3 4 0.549666 0.294166 0.577639 11.00000 0.04551 0.04873 =
0.07878 0.00239 0.01310 0.00614
N2 4 0.722281 0.087726 0.511894 11.00000 0.05860 0.05926 =
0.07600 -0.00366 0.01295 0.01782
AFIX 93
H2A 2 0.707645 0.126500 0.469675 11.00000 -1.20000
H2B 2 0.744585 0.022233 0.507514 11.00000 -1.20000
AFIX 0
O3 5 0.604536 0.591389 0.556527 11.00000 0.07523 0.06105 =
0.17026 -0.02581 0.05821 -0.00794
O5 5 0.661388 0.254822 0.408241 11.00000 0.10681 0.10510 =
0.07102 -0.00743 -0.00180 0.05165
C15 1 0.651039 0.628011 0.547225 11.00000 0.06807 0.04679 =
0.06083 0.00192 0.02005 0.00665
C1 1 0.710568 0.128537 0.583070 11.00000 0.04177 0.04713 =
0.06974 0.00494 0.00686 0.00160
N4 4 0.508255 0.500552 0.610567 11.00000 0.05989 0.05778 =
0.13312 -0.00059 0.03559 0.01451
AFIX 93
H4A 2 0.532476 0.550805 0.591987 11.00000 -1.20000
H4B 2 0.481505 0.537324 0.631454 11.00000 -1.20000
AFIX 0
C17 1 0.628213 0.308735 0.360704 11.00000 0.05468 0.06396 =
0.06208 0.00022 0.00922 0.00202
C7 1 0.678583 0.221894 0.685075 11.00000 0.04829 0.06179 =
0.06295 0.00312 0.00872 -0.00139
C9 1 0.535185 0.159166 0.592139 11.00000 0.05234 0.05250 =
0.07890 0.00438 0.00490 0.00053
C2 1 0.713051 0.120278 0.712679 11.00000 0.05669 0.07704 =
0.06962 0.01334 0.00544 0.00269
C8 1 0.512152 0.366454 0.607013 11.00000 0.05086 0.06187 =
0.07977 0.00535 0.01510 0.00737
C14 1 0.488336 0.159064 0.630249 11.00000 0.06022 0.06612 =
0.09044 0.00171 0.01448 0.00000
C16 1 0.666890 0.773001 0.560014 11.00000 0.09487 0.05219 =
0.11088 -0.00527 0.04202 -0.00503
AFIX 137
H16A 2 0.704972 0.781517 0.558471 11.00000 -1.50000
H16B 2 0.656663 0.802761 0.611189 11.00000 -1.50000
H16C 2 0.649232 0.828000 0.518610 11.00000 -1.50000
AFIX 0
C6 1 0.652783 0.299989 0.738333 11.00000 0.07082 0.09075 =
0.07222 -0.00651 0.00917 0.00871
AFIX 43
H6 2 0.629353 0.369251 0.721214 11.00000 -1.20000
AFIX 0
C10 1 0.558660 0.037104 0.575506 11.00000 0.06250 0.05834 =
0.12235 -0.00113 0.00913 0.00358
AFIX 43
H10 2 0.590396 0.033844 0.550275 11.00000 -1.20000
AFIX 0
C11 1 0.533524 -0.080450 0.597529 11.00000 0.07890 0.05533 =
0.14444 0.00450 0.00511 -0.00586
AFIX 43
H11 2 0.548254 -0.164167 0.585847 11.00000 -1.20000
AFIX 0
C13 1 0.462506 0.045504 0.652823 11.00000 0.07693 0.09180 =
0.12726 0.01073 0.02673 -0.02081
AFIX 43
H13 2 0.430576 0.049423 0.677524 11.00000 -1.20000
AFIX 0
C18 1 0.630978 0.282720 0.272895 11.00000 0.10540 0.12204 =
0.06124 -0.00565 0.01569 -0.00185
AFIX 137
H18A 2 0.647214 0.195777 0.265397 11.00000 -1.50000
H18B 2 0.652023 0.352341 0.250357 11.00000 -1.50000
H18C 2 0.595468 0.283398 0.246754 11.00000 -1.50000
AFIX 0
C3 1 0.724115 0.088904 0.791153 11.00000 0.08903 0.13244 =
0.08795 0.03654 0.00115 0.01824
AFIX 43
H3 2 0.747541 0.019434 0.807937 11.00000 -1.20000
AFIX 0
C5 1 0.663598 0.269857 0.818987 11.00000 0.09210 0.14285 =
0.06652 -0.01011 0.01310 0.00706
AFIX 43
H5 2 0.646981 0.320491 0.856801 11.00000 -1.20000
AFIX 0
C12 1 0.487034 -0.076367 0.636487 11.00000 0.09088 0.06811 =
0.14941 0.01587 0.01565 -0.02027
AFIX 43
H12 2 0.471821 -0.157333 0.652136 11.00000 -1.20000
AFIX 0
C4 1 0.697998 0.167823 0.844463 11.00000 0.09364 0.18468 =
0.06194 0.01671 0.00823 0.01223
AFIX 43
H4 2 0.704006 0.151002 0.899045 11.00000 -1.20000
AFIX 0
HKLF 4
REM exp_863+l2cdast_a.res in C2/c
REM R1 = 0.0297 for 3434 Fo > 4sig(Fo) and 0.0347 for all 3971 data
REM 265 parameters refined using 0 restraints
END
WGHT 0.0384 0.4924
REM Highest difference peak 0.259, deepest hole -0.591, 1-sigma level 0.056
Q1 1 0.5982 0.3967 0.5801 11.00000 0.05 0.26
Q2 1 0.6008 0.2782 0.5627 11.00000 0.05 0.23
Q3 1 0.6423 0.2909 0.4632 11.00000 0.05 0.23
Q4 1 0.6427 0.2526 0.5598 11.00000 0.05 0.23
Q5 1 0.5392 0.5431 0.6205 11.00000 0.05 0.23
Q6 1 0.6405 0.4314 0.4619 11.00000 0.05 0.23
Q7 1 0.5185 0.1465 0.6348 11.00000 0.05 0.23
Q8 1 0.6195 0.6113 0.5193 11.00000 0.05 0.22
Q9 1 0.7048 0.5747 0.5211 11.00000 0.05 0.20
Q10 1 0.5200 0.5159 0.5667 11.00000 0.05 0.20
Q11 1 0.6639 0.1811 0.5722 11.00000 0.05 0.20
Q12 1 0.6682 0.5525 0.5582 11.00000 0.05 0.19
Q13 1 0.6372 0.8187 0.5884 11.00000 0.05 0.19
Q14 1 0.6658 0.3741 0.5400 11.00000 0.05 0.19
Q15 1 0.5630 0.3336 0.5906 11.00000 0.05 0.19
Q16 1 0.6136 0.3588 0.2410 11.00000 0.05 0.18
Q17 1 0.6040 0.6398 0.5744 11.00000 0.05 0.18
Q18 1 0.6241 0.0010 0.5186 11.00000 0.05 0.18
Q19 1 0.5401 0.2291 0.5655 11.00000 0.05 0.18
Q20 1 0.6366 0.1960 0.4255 11.00000 0.05 0.18
Q21 1 0.6652 0.4818 0.5529 11.00000 0.05 0.17
Q22 1 0.5027 -0.0770 0.5935 11.00000 0.05 0.17
Q23 1 0.5003 0.1451 0.5844 11.00000 0.05 0.17
Q24 1 0.4626 -0.1733 0.6059 11.00000 0.05 0.17
Q25 1 0.5824 0.3644 0.5012 11.00000 0.05 0.17
Q26 1 0.6003 0.5875 0.5065 11.00000 0.05 0.16
Q27 1 0.5410 0.0923 0.5646 11.00000 0.05 0.16
Q28 1 0.6011 0.0517 0.5594 11.00000 0.05 0.16
Q29 1 0.6491 0.2031 0.7998 11.00000 0.05 0.16
Q30 1 0.6269 0.4762 0.5551 11.00000 0.05 0.16
Q31 1 0.6816 0.8004 0.5212 11.00000 0.05 0.16
Q32 1 0.7160 0.1977 0.7097 11.00000 0.05 0.15
Q33 1 0.6048 0.1751 0.2557 11.00000 0.05 0.15
Q34 1 0.5569 0.3601 0.4165 11.00000 0.05 0.15
Q35 1 0.5831 0.5668 0.5470 11.00000 0.05 0.15
Q36 1 0.4746 0.5437 0.6037 11.00000 0.05 0.15
Q37 1 0.5544 0.1169 0.5991 11.00000 0.05 0.15
Q38 1 0.6609 0.3083 0.4065 11.00000 0.05 0.15
Q39 1 0.6022 0.2551 0.5007 11.00000 0.05 0.15
Q40 1 0.6544 0.3667 0.4665 11.00000 0.05 0.14
Q41 1 0.5157 0.4312 0.6287 11.00000 0.05 0.14
Q42 1 0.7236 0.1675 0.5083 11.00000 0.05 0.14
Q43 1 0.6824 0.4780 0.4996 11.00000 0.05 0.14
Q44 1 0.6620 0.1067 0.8207 11.00000 0.05 0.14
Q45 1 0.7000 0.4385 0.4788 11.00000 0.05 0.14
Q46 1 0.5797 0.0068 0.5587 11.00000 0.05 0.14
Q47 1 0.7253 0.1750 0.7927 11.00000 0.05 0.14
Q48 1 0.6533 0.0189 0.6045 11.00000 0.05 0.14
Q49 1 0.6785 0.3260 0.7527 11.00000 0.05 0.14
Q50 1 0.6013 0.8039 0.5373 11.00000 0.05 0.13
;
_shelx_res_checksum 20034
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
Cd Cd1 0.62410(2) 0.36216(2) 0.51980(2) 0.05241(10) Uani d 1 . .
O O1 0.73371(8) 0.0598(2) 0.64662(14) 0.0683(6) Uani d 1 . .
O O2 0.47350(9) 0.2945(3) 0.63959(16) 0.0769(7) Uani d 1 . .
N N1 0.67802(9) 0.2252(2) 0.60113(14) 0.0537(6) Uani d 1 . .
O O6 0.59362(9) 0.3834(3) 0.38471(16) 0.0791(7) Uani d 1 . .
O O4 0.68374(9) 0.5447(2) 0.52681(17) 0.0789(7) Uani d 1 . .
N N3 0.54967(9) 0.2942(3) 0.57764(16) 0.0572(6) Uani d 1 . .
N N2 0.72228(10) 0.0877(3) 0.51189(17) 0.0642(7) Uani d 1 . .
H H2A 0.707645 0.126500 0.469675 0.077 Uiso calc 1 . .
H H2B 0.744585 0.022233 0.507514 0.077 Uiso calc 1 . .
O O3 0.60454(10) 0.5914(3) 0.5565(2) 0.0996(10) Uani d 1 . .
O O5 0.66139(11) 0.2548(3) 0.40824(15) 0.0948(9) Uani d 1 . .
C C15 0.65104(13) 0.6280(3) 0.5472(2) 0.0578(7) Uani d 1 . .
C C1 0.71057(11) 0.1285(3) 0.5831(2) 0.0528(7) Uani d 1 . .
N N4 0.50825(10) 0.5006(3) 0.6106(2) 0.0821(9) Uani d 1 . .
H H4A 0.532476 0.550805 0.591987 0.099 Uiso calc 1 . .
H H4B 0.481505 0.537324 0.631454 0.099 Uiso calc 1 . .
C C17 0.62821(12) 0.3087(3) 0.36070(19) 0.0600(7) Uani d 1 . .
C C7 0.67858(11) 0.2219(3) 0.68508(18) 0.0574(7) Uani d 1 . .
C C9 0.53519(12) 0.1592(3) 0.5921(2) 0.0613(8) Uani d 1 . .
C C2 0.71305(13) 0.1203(4) 0.7127(2) 0.0678(9) Uani d 1 . .
C C8 0.51215(13) 0.3665(3) 0.6070(2) 0.0636(8) Uani d 1 . .
C C14 0.48834(14) 0.1591(4) 0.6302(2) 0.0718(9) Uani d 1 . .
C C16 0.66689(16) 0.7730(3) 0.5600(2) 0.0842(11) Uani d 1 . .
H H16A 0.704972 0.781517 0.558471 0.126 Uiso calc 1 . .
H H16B 0.656663 0.802761 0.611189 0.126 Uiso calc 1 . .
H H16C 0.649232 0.828000 0.518610 0.126 Uiso calc 1 . .
C C6 0.65278(14) 0.3000(4) 0.7383(2) 0.0777(10) Uani d 1 . .
H H6 0.629353 0.369251 0.721214 0.093 Uiso calc 1 . .
C C10 0.55866(14) 0.0371(4) 0.5755(3) 0.0810(11) Uani d 1 . .
H H10 0.590396 0.033844 0.550275 0.097 Uiso calc 1 . .
C C11 0.53352(16) -0.0804(4) 0.5975(3) 0.0931(13) Uani d 1 . .
H H11 0.548254 -0.164167 0.585847 0.112 Uiso calc 1 . .
C C13 0.46251(17) 0.0455(5) 0.6528(3) 0.0977(13) Uani d 1 . .
H H13 0.430576 0.049423 0.677524 0.117 Uiso calc 1 . .
C C18 0.63098(17) 0.2827(5) 0.2729(2) 0.0957(13) Uani d 1 . .
H H18A 0.647214 0.195777 0.265397 0.144 Uiso calc 1 . .
H H18B 0.652023 0.352341 0.250357 0.144 Uiso calc 1 . .
H H18C 0.595468 0.283398 0.246754 0.144 Uiso calc 1 . .
C C3 0.72412(17) 0.0889(6) 0.7912(3) 0.1035(15) Uani d 1 . .
H H3 0.747541 0.019434 0.807937 0.124 Uiso calc 1 . .
C C5 0.66360(17) 0.2699(6) 0.8190(2) 0.1001(14) Uani d 1 . .
H H5 0.646981 0.320491 0.856801 0.120 Uiso calc 1 . .
C C12 0.48703(18) -0.0764(5) 0.6365(3) 0.1025(15) Uani d 1 . .
H H12 0.471821 -0.157333 0.652136 0.123 Uiso calc 1 . .
C C4 0.6980(2) 0.1678(6) 0.8445(3) 0.1133(18) Uani d 1 . .
H H4 0.704006 0.151002 0.899045 0.136 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 0.04847(14) 0.04693(14) 0.06296(15) 0.00942(8) 0.01144(9) -0.00134(9)
O1 0.0585(12) 0.0626(14) 0.0837(16) 0.0146(10) 0.0057(11) 0.0158(12)
O2 0.0578(13) 0.0723(16) 0.1046(19) 0.0008(11) 0.0321(12) 0.0026(14)
N1 0.0502(12) 0.0513(14) 0.0604(14) 0.0101(11) 0.0094(10) 0.0017(12)
O6 0.0599(13) 0.0937(18) 0.0844(17) 0.0208(12) 0.0096(12) -0.0112(14)
O4 0.0608(13) 0.0584(13) 0.119(2) 0.0111(11) 0.0163(12) -0.0188(14)
N3 0.0455(12) 0.0487(13) 0.0788(17) 0.0061(11) 0.0131(11) 0.0024(13)
N2 0.0586(14) 0.0593(15) 0.0760(18) 0.0178(13) 0.0130(12) -0.0037(14)
O3 0.0752(16) 0.0610(14) 0.170(3) -0.0079(13) 0.0582(17) -0.0258(17)
O5 0.1068(19) 0.105(2) 0.0710(16) 0.0516(17) -0.0018(14) -0.0074(15)
C15 0.0681(19) 0.0468(16) 0.0608(18) 0.0067(14) 0.0200(15) 0.0019(13)
C1 0.0418(14) 0.0471(15) 0.0697(19) 0.0016(12) 0.0069(13) 0.0049(14)
N4 0.0599(16) 0.0578(16) 0.133(3) 0.0145(13) 0.0356(16) -0.0006(18)
C17 0.0547(16) 0.0640(19) 0.0621(18) 0.0020(15) 0.0092(14) 0.0002(16)
C7 0.0483(15) 0.0618(18) 0.0629(18) -0.0014(14) 0.0087(13) 0.0031(16)
C9 0.0523(17) 0.0525(18) 0.079(2) 0.0005(13) 0.0049(15) 0.0044(16)
C2 0.0567(18) 0.077(2) 0.070(2) 0.0027(16) 0.0054(15) 0.0133(18)
C8 0.0509(17) 0.062(2) 0.080(2) 0.0074(14) 0.0151(15) 0.0054(16)
C14 0.0602(19) 0.066(2) 0.090(3) 0.0000(16) 0.0145(17) 0.0017(19)
C16 0.095(3) 0.052(2) 0.111(3) -0.0050(18) 0.042(2) -0.005(2)
C6 0.071(2) 0.091(3) 0.072(2) 0.009(2) 0.0092(17) -0.007(2)
C10 0.062(2) 0.058(2) 0.122(3) 0.0036(16) 0.0091(19) -0.001(2)
C11 0.079(3) 0.055(2) 0.144(4) -0.0059(19) 0.005(3) 0.004(2)
C13 0.077(2) 0.092(3) 0.127(4) -0.021(2) 0.027(2) 0.011(3)
C18 0.105(3) 0.122(4) 0.061(2) -0.002(3) 0.016(2) -0.006(2)
C3 0.089(3) 0.132(4) 0.088(3) 0.018(3) 0.001(2) 0.037(3)
C5 0.092(3) 0.143(4) 0.067(2) 0.007(3) 0.013(2) -0.010(3)
C12 0.091(3) 0.068(3) 0.149(5) -0.020(2) 0.016(3) 0.016(3)
C4 0.094(3) 0.185(6) 0.062(2) 0.012(3) 0.008(2) 0.017(3)
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cd1 O6 . . 139.71(8) ?
N1 Cd1 O4 . . 94.49(8) ?
N1 Cd1 O3 . . 121.70(11) ?
N1 Cd1 O5 . . 87.52(8) ?
N1 Cd1 C15 . . 109.79(9) ?
N1 Cd1 C17 . . 113.80(9) ?
O6 Cd1 O3 . . 96.12(10) ?
O6 Cd1 O5 . . 53.35(8) ?
O6 Cd1 C15 . . 97.73(9) ?
O6 Cd1 C17 . . 26.66(8) ?
O4 Cd1 O6 . . 97.96(10) ?
O4 Cd1 O3 . . 53.57(8) ?
O4 Cd1 O5 . . 95.22(10) ?
O4 Cd1 C15 . . 26.57(8) ?
O4 Cd1 C17 . . 97.13(10) ?
N3 Cd1 N1 . . 92.19(9) ?
N3 Cd1 O6 . . 102.90(9) ?
N3 Cd1 O4 . . 138.59(9) ?
N3 Cd1 O3 . . 88.65(9) ?
N3 Cd1 O5 . . 125.90(11) ?
N3 Cd1 C15 . . 114.27(9) ?
N3 Cd1 C17 . . 117.16(9) ?
O3 Cd1 O5 . . 135.54(11) ?
O3 Cd1 C15 . . 27.00(9) ?
O3 Cd1 C17 . . 117.15(11) ?
O5 Cd1 C15 . . 116.52(11) ?
O5 Cd1 C17 . . 26.69(8) ?
C17 Cd1 C15 . . 108.73(10) ?
C1 O1 C2 . . 104.4(2) ?
C8 O2 C14 . . 104.5(2) ?
C1 N1 Cd1 . . 130.1(2) ?
C1 N1 C7 . . 105.0(2) ?
C7 N1 Cd1 . . 124.74(18) ?
C17 O6 Cd1 . . 94.5(2) ?
C15 O4 Cd1 . . 95.2(2) ?
C9 N3 Cd1 . . 125.8(2) ?
C8 N3 Cd1 . . 129.8(2) ?
C8 N3 C9 . . 104.3(3) ?
H2A N2 H2B . . 120.0 ?
C1 N2 H2A . . 120.0 ?
C1 N2 H2B . . 120.0 ?
C15 O3 Cd1 . . 91.61(19) ?
C17 O5 Cd1 . . 91.7(2) ?
O4 C15 Cd1 . . 58.28(16) ?
O4 C15 O3 . . 119.7(3) ?
O4 C15 C16 . . 120.2(3) ?
O3 C15 Cd1 . . 61.39(17) ?
O3 C15 C16 . . 120.1(3) ?
C16 C15 Cd1 . . 178.1(3) ?
N1 C1 O1 . . 114.8(3) ?
N1 C1 N2 . . 128.5(3) ?
N2 C1 O1 . . 116.7(3) ?
H4A N4 H4B . . 120.0 ?
C8 N4 H4A . . 120.0 ?
C8 N4 H4B . . 120.0 ?
O6 C17 Cd1 . . 58.82(18) ?
O6 C17 C18 . . 120.8(3) ?
O5 C17 Cd1 . . 61.59(18) ?
O5 C17 O6 . . 120.4(3) ?
O5 C17 C18 . . 118.8(3) ?
C18 C17 Cd1 . . 178.6(3) ?
C2 C7 N1 . . 108.0(3) ?
C6 C7 N1 . . 131.9(3) ?
C6 C7 C2 . . 120.1(3) ?
C14 C9 N3 . . 108.8(3) ?
C10 C9 N3 . . 132.2(3) ?
C10 C9 C14 . . 119.1(3) ?
C7 C2 O1 . . 107.8(3) ?
C3 C2 O1 . . 127.8(3) ?
C3 C2 C7 . . 124.4(4) ?
N3 C8 O2 . . 115.3(3) ?
N3 C8 N4 . . 128.1(3) ?
N4 C8 O2 . . 116.5(3) ?
C9 C14 O2 . . 107.2(3) ?
C13 C14 O2 . . 128.1(4) ?
C13 C14 C9 . . 124.8(4) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C7 C6 H6 . . 121.8 ?
C7 C6 C5 . . 116.5(4) ?
C5 C6 H6 . . 121.8 ?
C9 C10 H10 . . 121.1 ?
C9 C10 C11 . . 117.8(4) ?
C11 C10 H10 . . 121.1 ?
C10 C11 H11 . . 119.3 ?
C12 C11 C10 . . 121.4(4) ?
C12 C11 H11 . . 119.3 ?
C14 C13 H13 . . 122.3 ?
C14 C13 C12 . . 115.4(4) ?
C12 C13 H13 . . 122.3 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C2 C3 H3 . . 122.4 ?
C2 C3 C4 . . 115.2(4) ?
C4 C3 H3 . . 122.4 ?
C6 C5 H5 . . 119.0 ?
C4 C5 C6 . . 122.0(4) ?
C4 C5 H5 . . 119.0 ?
C11 C12 C13 . . 121.5(4) ?
C11 C12 H12 . . 119.2 ?
C13 C12 H12 . . 119.2 ?
C3 C4 H4 . . 119.1 ?
C5 C4 C3 . . 121.8(4) ?
C5 C4 H4 . . 119.1 ?
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 N1 . 2.282(2) ?
Cd1 O6 . 2.341(3) ?
Cd1 O4 . 2.333(2) ?
Cd1 N3 . 2.269(2) ?
Cd1 O3 . 2.399(3) ?
Cd1 O5 . 2.400(2) ?
Cd1 C15 . 2.732(3) ?
Cd1 C17 . 2.727(3) ?
O1 C1 . 1.353(4) ?
O1 C2 . 1.392(4) ?
O2 C8 . 1.349(4) ?
O2 C14 . 1.396(4) ?
N1 C1 . 1.304(4) ?
N1 C7 . 1.406(4) ?
O6 C17 . 1.228(4) ?
O4 C15 . 1.227(4) ?
N3 C9 . 1.404(4) ?
N3 C8 . 1.306(4) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
N2 C1 . 1.314(4) ?
O3 C15 . 1.241(4) ?
O5 C17 . 1.226(4) ?
C15 C16 . 1.492(4) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
N4 C8 . 1.325(4) ?
C17 C18 . 1.501(5) ?
C7 C2 . 1.377(4) ?
C7 C6 . 1.377(4) ?
C9 C14 . 1.380(5) ?
C9 C10 . 1.376(5) ?
C2 C3 . 1.358(5) ?
C14 C13 . 1.360(5) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C6 H6 . 0.9300 ?
C6 C5 . 1.389(5) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.381(5) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.380(6) ?
C13 H13 . 0.9300 ?
C13 C12 . 1.385(6) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C3 H3 . 0.9300 ?
C3 C4 . 1.386(7) ?
C5 H5 . 0.9300 ?
C5 C4 . 1.369(7) ?
C12 H12 . 0.9300 ?
C4 H4 . 0.9300 ?
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
N2 H2A O5 . 0.86 1.95 2.762(4) 156.6
N2 H2B O4 7_656 0.86 2.04 2.811(3) 149.2
N4 H4A O3 . 0.86 1.99 2.790(4) 155.3
N4 H4B O6 5_666 0.86 2.04 2.803(3) 148.1
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
Cd1 N1 C1 O1 . . . . -175.14(18) ?
Cd1 N1 C1 N2 . . . . 2.7(5) ?
Cd1 N1 C7 C2 . . . . 175.5(2) ?
Cd1 N1 C7 C6 . . . . -5.7(5) ?
Cd1 O6 C17 O5 . . . . 1.0(4) ?
Cd1 O6 C17 C18 . . . . -178.5(3) ?
Cd1 O4 C15 O3 . . . . 0.7(4) ?
Cd1 O4 C15 C16 . . . . -178.7(3) ?
Cd1 N3 C9 C14 . . . . 178.2(2) ?
Cd1 N3 C9 C10 . . . . -1.8(6) ?
Cd1 N3 C8 O2 . . . . -178.2(2) ?
Cd1 N3 C8 N4 . . . . -0.2(6) ?
Cd1 O3 C15 O4 . . . . -0.6(4) ?
Cd1 O3 C15 C16 . . . . 178.7(3) ?
Cd1 O5 C17 O6 . . . . -1.0(4) ?
Cd1 O5 C17 C18 . . . . 178.5(3) ?
O1 C2 C3 C4 . . . . 179.2(4) ?
O2 C14 C13 C12 . . . . -179.4(4) ?
N1 C7 C2 O1 . . . . -0.3(4) ?
N1 C7 C2 C3 . . . . 179.1(4) ?
N1 C7 C6 C5 . . . . -178.7(4) ?
N3 C9 C14 O2 . . . . 0.0(4) ?
N3 C9 C14 C13 . . . . 179.5(4) ?
N3 C9 C10 C11 . . . . -179.5(4) ?
C1 O1 C2 C7 . . . . 0.1(3) ?
C1 O1 C2 C3 . . . . -179.4(4) ?
C1 N1 C7 C2 . . . . 0.5(3) ?
C1 N1 C7 C6 . . . . 179.2(3) ?
C7 N1 C1 O1 . . . . -0.4(3) ?
C7 N1 C1 N2 . . . . 177.4(3) ?
C7 C2 C3 C4 . . . . -0.2(7) ?
C7 C6 C5 C4 . . . . -0.1(7) ?
C9 N3 C8 O2 . . . . -0.4(4) ?
C9 N3 C8 N4 . . . . 177.7(4) ?
C9 C14 C13 C12 . . . . 1.3(7) ?
C9 C10 C11 C12 . . . . -1.4(7) ?
C2 O1 C1 N1 . . . . 0.2(3) ?
C2 O1 C1 N2 . . . . -177.9(3) ?
C2 C7 C6 C5 . . . . -0.1(5) ?
C2 C3 C4 C5 . . . . 0.0(8) ?
C8 O2 C14 C9 . . . . -0.2(4) ?
C8 O2 C14 C13 . . . . -179.6(4) ?
C8 N3 C9 C14 . . . . 0.2(4) ?
C8 N3 C9 C10 . . . . -179.8(4) ?
C14 O2 C8 N3 . . . . 0.4(4) ?
C14 O2 C8 N4 . . . . -177.9(4) ?
C14 C9 C10 C11 . . . . 0.5(6) ?
C14 C13 C12 C11 . . . . -2.1(8) ?
C6 C7 C2 O1 . . . . -179.2(3) ?
C6 C7 C2 C3 . . . . 0.2(6) ?
C6 C5 C4 C3 . . . . 0.2(8) ?
C10 C9 C14 O2 . . . . 180.0(3) ?
C10 C9 C14 C13 . . . . -0.5(6) ?
C10 C11 C12 C13 . . . . 2.2(8) ?
_cod_database_fobs_code 2022848