#------------------------------------------------------------------------------
#$Date: 2024-03-05 21:41:55 +0100 (Tue, 05 Mar 2024) $
#$Revision: 290324 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022999.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_2022999
loop_
_publ_author_name
'Popovych, Anastasiia M.'
'Tsymbal, Liudmyla V.'
'Khomenko, Dmytro M.'
'Bargan, Alexandra'
'Lampeka, Yaroslaw D.'
'Lampeka, Rostislav D.'
_publ_section_title
;
Synthesis and crystal structure of a cadmium(II) coordination polymer
based on 4,4'-(1H-1,2,4-triazole-3,5-di-yl)dibenzoate.
;
_journal_coeditor_code HB8090
_journal_issue 'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 128
_journal_page_last 132
_journal_paper_doi 10.1107/S2056989024000185
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac
'[Cd (C16 H9 N3 O4) (C5 H5 N1)2 (H2 O1)], 4.5H2 O'
_chemical_formula_moiety 'C26 H21 Cd N5 O5, 4.5(H2 O)'
_chemical_formula_sum 'C26 H30 Cd N5 O9.5'
_chemical_formula_weight 676.95
_chemical_name_systematic
'catena-Poly[[[aquabis(pyridine-\kN)cadmium(II)]-\m~2~-4,4'-(1H-1,2,4-triazole-3,5-diyl)dibenzoato-\k^4^O,O':O'',O'''] 4.5-hydrate]'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 75.226(5)
_cell_angle_beta 86.412(4)
_cell_angle_gamma 75.346(5)
_cell_formula_units_Z 2
_cell_length_a 8.1674(5)
_cell_length_b 12.3033(6)
_cell_length_c 15.4877(8)
_cell_measurement_reflns_used 4044
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 26.4390
_cell_measurement_theta_min 1.8150
_cell_volume 1455.89(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Rigaku Xcalibur Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0472
_diffrn_reflns_av_unetI/netI 0.0784
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 14750
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.372
_diffrn_reflns_theta_min 1.944
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.811
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.84951
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_density_diffrn 1.544
_exptl_crystal_description prism
_exptl_crystal_F_000 690
_exptl_crystal_size_max 0.45
_exptl_crystal_size_mid 0.03
_exptl_crystal_size_min 0.03
_refine_diff_density_max 0.797
_refine_diff_density_min -0.705
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.020
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 378
_refine_ls_number_reflns 5963
_refine_ls_number_restraints 6
_refine_ls_restrained_S_all 1.022
_refine_ls_R_factor_all 0.0758
_refine_ls_R_factor_gt 0.0519
_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^)+(0.0366P)^2^+0.0760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0899
_refine_ls_wR_factor_ref 0.0993
_reflns_number_gt 4538
_reflns_number_total 5963
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8090sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022999.cif.'
_cod_original_formula_sum 'C26 H30 Cd N5 O9.50'
_cod_database_code 2022999
_cod_database_fobs_code 2022999
_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_hkl_file
;
-10 -7 -3 46.14 13.42
-10 -7 -2 25.33 9.87
-10 -7 -1 8.46 6.02
-10 -7 0 -9.25 7.23
-10 -7 1 7.31 5.58
-10 -7 2 9.41 6.22
-10 -6 -6 -0.12 6.23
-10 -6 -5 6.17 6.88
-10 -6 -4 16.94 8.13
-10 -6 -3 5.05 6.59
-10 -6 -2 -4.88 6.19
-10 -6 -1 3.37 5.12
-10 -6 0 10.41 7.85
-10 -6 1 22.22 8.89
-10 -6 2 11.69 10.08
-10 -6 2 15.41 7.36
-10 -6 3 -0.53 3.95
-10 -5 -5 4.91 4.13
-10 -5 -4 7.28 7.39
-10 -5 -3 14.68 8.18
-10 -5 -2 26.05 10.38
-10 -5 -1 8.30 6.22
-10 -5 0 9.08 7.88
-10 -5 1 22.82 9.03
-10 -5 2 6.61 5.76
-10 -5 3 -1.43 5.06
-10 -5 4 10.27 6.39
-10 -4 -5 11.55 9.10
-10 -4 -4 3.71 4.71
-10 -4 -3 37.03 10.80
-10 -4 -2 6.69 5.56
-10 -4 -1 12.48 7.23
-10 -4 0 -3.32 4.46
-10 -4 1 9.87 6.43
-10 -4 2 11.86 7.13
-10 -4 3 22.58 8.19
-10 -4 4 4.41 4.88
-10 -4 5 6.26 5.60
-10 -3 -5 14.98 8.11
-10 -3 -4 6.46 6.05
-10 -3 -3 -1.98 4.42
-10 -3 -2 -0.91 4.35
-10 -3 -1 9.20 7.22
-10 -3 0 11.63 6.50
-10 -3 1 26.50 9.61
-10 -3 2 4.67 4.64
-10 -3 3 16.03 7.14
-10 -3 4 2.37 4.08
-10 -2 -4 -0.60 4.44
-10 -2 -3 1.52 5.06
-10 -2 -2 27.12 9.80
-10 -2 -1 29.19 10.40
-10 -2 0 14.25 7.86
-10 -2 1 9.62 6.28
-10 -2 2 -3.17 4.71
-10 -2 3 1.14 5.21
-10 -2 4 4.98 5.41
-10 -1 -4 11.83 7.13
-10 -1 -3 9.85 6.07
-10 -1 -2 7.34 6.47
-10 -1 -1 -0.17 4.11
-10 -1 0 4.44 5.31
-10 -1 1 13.14 7.37
-10 -1 2 14.32 7.35
-10 -1 3 11.61 6.98
-10 0 -3 0.93 3.52
-10 0 -2 13.61 7.73
-10 0 -1 -3.31 5.11
-10 0 0 18.60 8.23
-10 0 1 7.03 5.78
-10 0 2 5.44 4.99
-10 0 3 3.67 4.19
-10 1 -2 13.02 6.62
-10 1 -1 21.21 8.40
-10 1 0 -2.89 5.08
-10 1 1 9.74 6.96
-10 1 2 2.56 4.21
-10 2 -1 -1.88 4.62
-10 2 0 8.04 5.48
-10 2 1 -7.12 6.74
-10 3 0 9.30 6.41
-10 3 1 9.26 7.08
-9 -10 -8 19.37 9.78
-9 -10 -7 12.67 7.73
-9 -10 -6 44.18 13.03
-9 -10 -6 26.70 10.55
-9 -10 -5 15.80 8.72
-9 -10 -5 3.41 4.51
-9 -10 -4 11.11 6.64
-9 -10 -4 6.01 5.92
-9 -10 -3 16.18 9.17
-9 -10 -3 -2.39 4.39
-9 -10 -2 9.82 8.15
-9 -10 -1 -0.75 5.53
-9 -10 0 16.55 7.87
-9 -10 1 19.66 10.50
-9 -9 -12 6.21 7.81
-9 -9 -11 5.29 5.70
-9 -9 -10 5.27 6.52
-9 -9 -9 28.90 11.06
-9 -9 -8 18.22 8.80
-9 -9 -8 13.37 7.62
-9 -9 -7 29.79 10.05
-9 -9 -7 15.58 8.54
-9 -9 -6 7.48 8.17
-9 -9 -6 1.13 3.53
-9 -9 -5 8.42 9.75
-9 -9 -5 11.70 6.81
-9 -9 -4 16.16 9.10
-9 -9 -4 -0.23 5.92
-9 -9 -3 33.62 11.04
-9 -9 -3 51.26 12.89
-9 -9 -2 12.20 9.63
-9 -9 -2 2.70 5.97
-9 -9 -1 13.22 8.39
-9 -9 -1 5.59 4.87
-9 -9 0 1.21 6.56
-9 -9 1 1.33 5.59
-9 -9 2 28.80 11.67
-9 -9 3 61.30 14.17
-9 -9 4 36.93 11.70
-9 -9 4 32.67 9.17
-9 -9 5 -8.18 5.42
-9 -9 5 -4.21 5.84
-9 -9 6 0.48 3.94
-9 -8 -12 4.04 6.92
-9 -8 -11 50.72 12.74
-9 -8 -10 42.33 12.86
-9 -8 -9 5.54 6.38
-9 -8 -9 11.81 7.19
-9 -8 -8 -7.70 7.27
-9 -8 -8 3.75 6.16
-9 -8 -7 37.33 11.85
-9 -8 -7 18.86 8.37
-9 -8 -6 0.59 5.61
-9 -8 -6 -1.00 5.01
-9 -8 -5 69.68 15.70
-9 -8 -5 63.47 14.06
-9 -8 -4 51.29 13.10
-9 -8 -4 24.03 10.41
-9 -8 -3 22.58 9.31
-9 -8 -3 14.16 7.97
-9 -8 -2 4.58 5.45
-9 -8 -2 2.89 4.62
-9 -8 -1 20.20 8.90
-9 -8 -1 24.40 8.37
-9 -8 0 31.72 11.04
-9 -8 0 20.22 8.89
-9 -8 1 41.28 12.56
-9 -8 2 39.35 10.93
-9 -8 3 8.96 8.73
-9 -8 4 5.16 7.14
-9 -8 5 8.19 6.55
-9 -8 5 -0.94 3.48
-9 -8 6 17.99 8.72
-9 -8 6 17.72 8.36
-9 -8 7 19.91 8.34
-9 -8 7 18.43 8.30
-9 -8 8 18.30 9.15
-9 -7 -12 17.31 8.61
-9 -7 -11 18.94 9.38
-9 -7 -10 6.31 6.94
-9 -7 -10 0.04 4.72
-9 -7 -9 9.31 5.95
-9 -7 -9 3.95 6.05
-9 -7 -8 35.38 12.06
-9 -7 -8 29.98 10.88
-9 -7 -7 14.86 8.16
-9 -7 -7 14.84 7.68
-9 -7 -6 9.27 7.43
-9 -7 -6 3.65 6.73
-9 -7 -5 15.36 7.58
-9 -7 -5 1.55 3.48
-9 -7 -4 16.59 9.66
-9 -7 -4 -2.40 4.73
-9 -7 -3 8.91 7.45
-9 -7 -3 4.04 5.06
-9 -7 -2 60.07 14.75
-9 -7 -2 26.83 9.37
-9 -7 -1 35.70 11.41
-9 -7 -1 24.69 8.57
-9 -7 0 36.86 11.12
-9 -7 0 23.53 8.40
-9 -7 1 0.27 6.00
-9 -7 1 5.08 5.81
-9 -7 2 -1.15 4.44
-9 -7 2 10.05 8.83
-9 -7 3 24.22 9.45
-9 -7 4 43.91 12.16
-9 -7 5 19.69 8.19
-9 -7 6 0.76 4.84
-9 -7 7 1.60 4.93
-9 -7 7 6.98 6.45
-9 -7 8 4.28 4.66
-9 -6 -12 1.75 5.55
-9 -6 -11 2.18 4.98
-9 -6 -10 27.88 10.46
-9 -6 -10 30.52 10.76
-9 -6 -9 50.75 13.41
-9 -6 -9 31.67 10.66
-9 -6 -8 12.44 7.22
-9 -6 -8 2.30 4.56
-9 -6 -7 60.02 13.89
-9 -6 -7 11.80 7.47
-9 -6 -6 26.01 8.78
-9 -6 -6 12.35 6.66
-9 -6 -5 14.52 7.30
-9 -6 -4 22.92 9.52
-9 -6 -3 13.97 7.12
-9 -6 -2 45.46 11.49
-9 -6 -1 0.73 4.92
-9 -6 0 -0.23 3.32
-9 -6 1 8.26 5.80
-9 -6 2 30.13 10.48
-9 -6 2 13.81 6.40
-9 -6 3 31.06 10.08
-9 -6 3 38.58 10.29
-9 -6 4 25.23 10.11
-9 -6 5 12.56 7.08
-9 -6 6 2.32 4.88
-9 -6 7 -2.89 4.73
-9 -6 8 13.43 7.33
-9 -6 9 17.32 8.33
-9 -5 -12 7.68 7.35
-9 -5 -11 10.77 6.22
-9 -5 -10 24.68 9.78
-9 -5 -10 23.76 9.74
-9 -5 -9 3.88 4.24
-9 -5 -8 0.90 4.71
-9 -5 -7 17.69 8.48
-9 -5 -6 4.89 5.44
-9 -5 -5 21.25 9.40
-9 -5 -4 37.43 11.04
-9 -5 -3 2.63 5.24
-9 -5 -2 2.73 5.31
-9 -5 -1 3.82 5.13
-9 -5 0 46.86 10.77
-9 -5 1 61.67 12.64
-9 -5 2 7.12 5.79
-9 -5 3 17.47 7.32
-9 -5 4 3.70 4.00
-9 -5 7 19.62 9.76
-9 -5 8 7.39 6.48
-9 -5 9 2.36 5.43
-9 -4 -10 6.39 6.39
-9 -4 -9 21.74 8.97
-9 -4 -8 35.13 10.73
-9 -4 -7 81.68 15.84
-9 -4 -6 35.01 10.28
-9 -4 -5 3.50 4.76
-9 -4 -4 8.20 6.40
-9 -4 -3 10.39 6.22
-9 -4 -2 29.77 9.47
-9 -4 -1 88.18 15.89
-9 -4 0 19.22 7.64
-9 -4 1 8.61 6.34
-9 -4 2 3.52 4.60
-9 -4 3 12.59 6.45
-9 -4 4 68.01 12.87
-9 -4 5 1.26 4.29
-9 -3 -9 20.10 7.61
-9 -3 -8 13.95 8.39
-9 -3 -7 11.68 7.08
-9 -3 -6 8.03 6.64
-9 -3 -5 20.59 9.48
-9 -3 -4 35.80 10.26
-9 -3 -3 31.62 10.01
-9 -3 -2 32.20 9.50
-9 -3 -1 27.78 9.00
-9 -3 0 1.25 3.76
-9 -3 1 22.00 7.87
-9 -3 2 16.71 7.84
-9 -3 3 5.52 4.59
-9 -3 4 8.35 5.03
-9 -3 5 -0.97 4.22
-9 -3 6 -1.58 3.77
-9 -2 -9 12.41 6.93
-9 -2 -8 -1.56 5.28
-9 -2 -7 10.77 6.26
-9 -2 -6 8.21 5.17
-9 -2 -5 27.66 9.29
-9 -2 -4 0.17 3.44
-9 -2 -3 5.98 5.72
-9 -2 -2 4.76 4.78
-9 -2 -1 10.71 7.21
-9 -2 0 46.09 10.75
-9 -2 1 21.25 7.45
-9 -2 2 18.37 7.04
-9 -2 3 6.30 5.41
-9 -2 4 6.36 5.42
-9 -2 5 14.46 6.21
-9 -2 6 13.67 6.23
-9 -1 -8 16.35 7.66
-9 -1 -7 21.64 9.31
-9 -1 -6 4.97 5.79
-9 -1 -5 1.56 5.95
-9 -1 -4 5.42 6.01
-9 -1 -3 18.68 7.46
-9 -1 -2 4.07 4.03
-9 -1 -1 20.40 7.70
-9 -1 0 49.42 11.07
-9 -1 1 13.44 7.04
-9 -1 2 17.97 6.95
-9 -1 3 20.47 7.73
-9 -1 4 26.94 7.94
-9 -1 5 17.02 6.43
-9 0 -7 20.68 9.08
-9 0 -6 -0.78 5.49
-9 0 -5 18.29 8.29
-9 0 -4 17.51 6.73
-9 0 -3 16.50 7.53
-9 0 -2 15.94 7.78
-9 0 -1 3.31 4.51
-9 0 0 -0.84 3.22
-9 0 1 9.52 5.96
-9 0 2 9.74 5.41
-9 0 3 18.74 6.96
-9 0 4 17.06 7.11
-9 0 5 2.95 3.65
-9 1 -6 34.09 10.69
-9 1 -5 25.75 9.48
-9 1 -4 3.83 4.72
-9 1 -3 2.28 4.89
-9 1 -2 2.28 3.83
-9 1 -1 5.19 4.15
-9 1 0 55.56 12.16
-9 1 1 -1.47 3.66
-9 1 2 2.85 4.65
-9 1 3 1.38 3.23
-9 1 4 0.53 2.88
-9 2 -5 13.30 6.82
-9 2 -4 6.34 6.17
-9 2 -3 7.09 4.11
-9 2 -2 15.85 7.66
-9 2 -1 18.22 7.90
-9 2 0 10.78 6.18
-9 2 1 -0.61 3.97
-9 2 2 -1.36 4.21
-9 2 3 20.40 7.36
-9 3 -4 2.41 4.90
-9 3 -3 8.29 5.59
-9 3 -2 87.78 16.44
-9 3 -1 3.86 5.39
-9 3 0 -6.90 5.89
-9 3 1 10.50 5.83
-9 3 2 9.59 5.27
-9 3 3 6.24 5.37
-9 4 -3 1.00 3.68
-9 4 -2 18.13 8.27
-9 4 -1 13.83 7.30
-9 4 0 14.64 7.43
-9 4 1 11.12 5.46
-9 4 2 2.80 4.83
-9 5 -1 6.98 5.52
-9 5 0 1.54 4.02
-9 5 1 19.59 8.48
-9 6 0 15.30 7.25
-8 -11 -11 26.77 10.34
-8 -11 -10 16.37 7.79
-8 -11 -9 5.15 6.43
-8 -11 -8 17.13 8.88
-8 -11 -7 10.66 7.48
-8 -11 -7 4.44 5.34
-8 -11 -6 -1.99 4.50
-8 -11 -6 -1.74 4.50
-8 -11 -5 15.23 8.50
-8 -11 -4 24.50 10.63
-8 -11 -3 25.80 9.62
-8 -11 -2 41.06 11.56
-8 -11 -1 12.13 7.09
-8 -11 0 84.15 16.43
-8 -10 -12 30.28 10.41
-8 -10 -11 6.89 5.89
-8 -10 -11 47.89 12.77
-8 -10 -10 10.85 5.75
-8 -10 -10 0.46 4.14
-8 -10 -9 3.46 5.09
-8 -10 -9 18.60 9.00
-8 -10 -8 -1.37 5.84
-8 -10 -8 0.26 3.28
-8 -10 -7 17.73 9.85
-8 -10 -7 33.94 10.80
-8 -10 -6 83.39 16.40
-8 -10 -6 57.15 13.04
-8 -10 -5 39.65 11.58
-8 -10 -5 14.60 7.49
-8 -10 -4 23.86 9.38
-8 -10 -4 11.11 6.55
-8 -10 -3 0.53 4.36
-8 -10 -3 5.70 4.60
-8 -10 -2 1.26 5.60
-8 -10 -1 19.21 8.81
-8 -10 0 4.33 5.30
-8 -10 1 60.74 14.69
-8 -10 2 36.34 11.28
-8 -10 3 3.41 5.49
-8 -10 4 1.13 4.78
-8 -10 4 -2.12 4.85
-8 -10 5 12.63 6.76
-8 -10 6 32.74 9.43
-8 -10 7 27.72 9.49
-8 -9 -13 23.35 9.41
-8 -9 -13 23.89 9.67
-8 -9 -12 20.95 8.63
-8 -9 -12 28.36 10.46
-8 -9 -11 22.05 8.81
-8 -9 -11 16.65 7.92
-8 -9 -10 3.65 4.94
-8 -9 -10 1.73 6.29
-8 -9 -9 13.16 8.52
-8 -9 -9 -0.68 3.94
-8 -9 -8 57.29 13.38
-8 -9 -8 56.86 13.67
-8 -9 -7 85.32 15.67
-8 -9 -7 81.52 15.31
-8 -9 -6 108.20 17.30
-8 -9 -6 51.02 12.34
-8 -9 -5 34.44 11.91
-8 -9 -5 27.36 9.58
-8 -9 -4 -2.63 6.09
-8 -9 -4 10.17 6.88
-8 -9 -3 7.45 5.91
-8 -9 -3 9.30 7.23
-8 -9 -2 50.97 12.93
-8 -9 -2 45.49 11.58
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9 -1 2 5.52 5.45
9 -1 3 -5.65 6.58
9 -1 4 10.31 6.60
9 -1 5 14.34 7.13
9 -1 6 45.33 12.40
9 -1 7 13.57 9.28
9 0 -10 5.09 5.50
9 0 -9 8.01 5.16
9 0 -8 20.29 7.28
9 0 -7 4.18 4.79
9 0 -6 -1.66 4.84
9 0 -5 2.54 3.20
9 0 -4 6.82 5.88
9 0 -3 22.79 7.64
9 0 -2 7.32 4.99
9 0 -1 16.61 7.07
9 0 0 2.90 4.19
9 0 1 8.34 6.65
9 0 2 30.88 9.88
9 0 3 1.20 4.37
9 0 4 21.34 8.49
9 0 5 6.15 4.62
9 0 6 -2.18 5.65
9 0 7 0.68 4.62
9 1 -11 15.45 7.65
9 1 -10 6.13 6.03
9 1 -9 12.98 6.93
9 1 -8 2.37 4.12
9 1 -7 6.62 6.44
9 1 -6 9.09 5.83
9 1 -5 31.20 9.25
9 1 -4 3.86 4.14
9 1 -3 5.19 3.69
9 1 -2 11.44 7.13
9 1 -1 1.91 4.07
9 1 0 56.91 11.80
9 1 1 26.96 8.73
9 1 2 25.33 8.97
9 1 3 15.60 7.71
9 1 4 5.27 6.34
9 1 5 4.18 5.71
9 1 6 6.02 5.56
9 1 7 14.88 7.99
9 1 8 26.41 9.73
9 2 -10 -4.42 4.90
9 2 -9 8.66 6.28
9 2 -8 -2.22 5.26
9 2 -7 20.62 7.69
9 2 -6 -0.80 3.38
9 2 -5 8.74 4.38
9 2 -4 2.83 5.18
9 2 -3 7.51 5.67
9 2 -2 15.08 7.28
9 2 -1 31.86 9.89
9 2 0 53.25 11.90
9 2 1 -1.83 3.76
9 2 2 4.34 4.81
9 2 3 2.19 4.27
9 2 4 -0.20 3.58
9 2 5 38.53 10.91
9 2 6 19.53 9.03
9 2 7 16.45 7.74
9 2 8 4.69 6.16
9 2 9 7.64 5.63
9 3 -9 12.73 8.23
9 3 -8 16.76 7.55
9 3 -7 1.31 5.22
9 3 -6 -3.79 5.11
9 3 -5 0.51 4.34
9 3 -4 9.54 5.73
9 3 -3 6.61 5.55
9 3 -2 40.71 10.37
9 3 -1 14.36 7.23
9 3 0 3.81 6.40
9 3 1 16.49 7.67
9 3 2 21.83 8.48
9 3 3 45.83 11.11
9 3 4 28.09 9.12
9 3 5 1.62 3.57
9 3 6 3.42 4.45
9 3 7 4.56 7.82
9 3 8 20.67 9.78
9 3 9 12.44 7.09
9 4 -8 2.32 6.96
9 4 -7 3.37 4.38
9 4 -6 22.35 9.46
9 4 -5 17.81 7.74
9 4 -4 39.25 10.31
9 4 -3 8.96 7.52
9 4 -2 1.48 4.61
9 4 -1 10.35 7.22
9 4 0 23.75 8.46
9 4 1 46.76 11.70
9 4 2 35.97 10.02
9 4 3 12.03 7.14
9 4 4 8.16 6.25
9 4 5 2.49 6.58
9 4 6 23.09 8.25
9 4 7 56.73 13.26
9 4 8 31.65 10.45
9 4 9 -1.25 6.50
9 4 10 12.13 7.16
9 5 -7 21.90 9.40
9 5 -6 4.95 5.64
9 5 -5 1.92 4.62
9 5 -4 6.94 5.06
9 5 -3 14.49 7.54
9 5 -2 18.33 7.51
9 5 -1 57.28 12.36
9 5 0 50.33 12.20
9 5 1 -2.57 4.27
9 5 2 5.20 5.41
9 5 3 3.42 4.49
9 5 4 47.05 11.29
9 5 5 14.11 6.94
9 5 6 7.22 6.07
9 5 7 20.68 9.13
9 5 8 -0.63 4.92
9 5 9 3.00 4.21
9 5 10 31.90 10.43
9 6 -6 4.22 4.92
9 6 -5 0.87 3.59
9 6 -4 15.71 7.36
9 6 -3 31.17 10.20
9 6 -2 20.12 8.18
9 6 -1 6.21 4.79
9 6 0 5.38 6.46
9 6 1 13.33 7.08
9 6 2 66.02 13.31
9 6 3 19.78 8.55
9 6 4 12.06 6.08
9 6 5 2.14 3.69
9 6 6 22.41 8.60
9 6 7 29.65 9.43
9 6 8 26.18 9.45
9 6 9 38.99 10.88
9 6 10 33.60 11.25
9 6 11 10.73 7.63
9 7 -5 12.79 6.85
9 7 -4 30.87 10.11
9 7 -3 20.68 8.45
9 7 -2 9.47 5.66
9 7 -1 10.87 7.29
9 7 0 16.35 7.91
9 7 1 10.91 6.83
9 7 2 37.04 9.79
9 7 3 5.40 5.88
9 7 4 2.09 4.45
9 7 5 -1.13 4.38
9 7 6 10.00 7.50
9 7 7 20.30 7.81
9 7 8 36.81 10.70
9 7 9 14.09 7.97
9 7 10 -2.16 3.47
9 7 11 2.33 5.81
9 8 -4 3.77 5.24
9 8 -3 18.85 8.91
9 8 -2 43.29 11.92
9 8 -1 23.36 8.35
9 8 0 31.05 10.56
9 8 1 18.42 8.26
9 8 2 4.13 4.56
9 8 3 16.88 7.07
9 8 4 41.99 10.95
9 8 5 67.94 13.70
9 8 6 -6.28 5.16
9 8 7 31.44 10.82
9 8 8 0.85 4.48
9 8 9 13.88 7.84
9 8 10 56.97 13.26
9 8 11 14.04 6.82
9 9 -2 18.21 8.00
9 9 -1 5.10 6.48
9 9 0 0.60 5.06
9 9 1 3.10 4.39
9 9 2 29.44 9.65
9 9 3 27.03 9.50
9 9 4 19.06 7.46
9 9 5 4.51 4.81
9 9 6 4.83 5.43
9 9 7 35.49 10.98
9 9 8 23.56 8.70
9 9 9 40.50 11.59
9 9 10 -1.44 4.43
9 9 11 18.96 8.70
9 10 0 5.98 5.63
9 10 1 9.46 5.76
9 10 2 2.06 5.40
9 10 3 1.46 4.80
9 10 4 3.65 5.77
9 10 5 13.88 6.87
9 10 6 14.96 8.28
9 10 7 17.77 7.32
9 10 8 28.81 9.73
9 10 9 0.34 3.72
9 10 10 -3.09 5.03
9 11 2 1.09 6.14
9 11 3 1.64 5.10
9 11 4 8.96 6.00
9 11 5 23.08 8.20
9 11 6 14.06 6.37
9 11 7 5.51 5.64
9 11 8 3.62 4.88
9 11 9 4.14 4.98
9 11 10 8.01 5.75
9 12 5 0.74 5.14
9 12 6 3.44 5.74
9 12 7 27.90 9.32
9 12 8 19.95 8.28
10 -3 -3 4.91 5.24
10 -3 -2 0.68 4.61
10 -3 -1 5.79 6.07
10 -2 -5 5.64 5.58
10 -2 -4 4.33 5.17
10 -2 -3 -2.99 5.17
10 -2 -2 -0.72 5.40
10 -2 -1 13.33 7.50
10 -2 0 1.62 5.08
10 -1 -7 -4.28 4.57
10 -1 -6 16.45 7.76
10 -1 -5 10.18 5.83
10 -1 -4 -3.85 5.33
10 -1 -3 3.99 4.88
10 -1 -2 -2.21 4.63
10 -1 -1 -2.19 4.91
10 -1 0 -3.46 4.62
10 -1 1 16.70 8.63
10 0 -7 5.76 5.40
10 0 -6 12.54 6.73
10 0 -5 8.80 5.38
10 0 -4 4.73 5.90
10 0 -3 -5.28 5.67
10 0 -2 2.30 4.21
10 0 -1 0.50 5.37
10 0 0 10.32 6.59
10 0 1 0.69 4.71
10 0 2 1.07 4.30
10 1 -6 2.65 5.44
10 1 -5 1.62 4.37
10 1 -4 9.62 6.84
10 1 -3 0.55 3.47
10 1 -2 8.84 7.02
10 1 -1 -0.01 4.93
10 1 0 0.84 5.38
10 1 1 12.13 7.50
10 1 2 17.46 8.91
10 1 3 19.23 8.69
10 2 -6 19.81 8.50
10 2 -5 0.69 4.23
10 2 -4 2.23 4.87
10 2 -3 17.38 8.63
10 2 -2 -1.62 4.93
10 2 -1 9.00 5.36
10 2 0 8.05 6.18
10 2 1 30.85 9.88
10 2 2 24.84 9.15
10 2 3 0.63 5.22
10 2 4 5.60 6.08
10 3 -5 1.99 3.77
10 3 -4 -0.91 3.88
10 3 -3 12.02 5.89
10 3 -2 4.71 5.19
10 3 -1 5.37 4.82
10 3 0 16.37 7.97
10 3 1 14.73 7.05
10 3 2 -1.88 5.60
10 3 3 5.49 6.24
10 3 4 8.08 6.64
10 4 -4 -3.23 5.63
10 4 -3 15.94 8.32
10 4 -2 0.67 4.96
10 4 -1 6.51 6.29
10 4 0 -4.01 6.44
10 4 1 4.31 4.49
10 4 2 11.63 7.68
10 4 3 25.81 10.53
10 4 4 3.95 4.08
10 4 5 -1.91 4.38
10 5 -2 -2.53 4.77
10 5 -1 4.70 5.11
10 5 0 14.60 7.69
10 5 1 6.67 6.58
10 5 2 10.87 6.15
10 5 3 13.54 7.09
10 5 4 -1.06 4.88
10 5 5 6.46 7.84
10 6 -1 38.92 11.99
10 6 0 4.32 5.02
10 6 1 -3.51 4.70
10 6 2 1.65 5.76
10 6 3 -0.89 5.00
10 6 4 14.72 7.24
10 6 5 9.37 6.22
10 7 2 32.86 9.96
10 7 3 25.51 9.31
0 0 0 0.00 0.00
TITL I in P1
REM P1 (#1 in standard setting)
CELL 0.71073 8.167321 12.303620 15.488308 75.2288 86.4139 75.3502
ZERR 2.00 0.000469 0.000623 0.000810 0.0046 0.0045 0.0048
LATT -1
SFAC C H N O Cd
UNIT 50.00 50.00 24.00 12.00 2.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 57424
_shelx_res_file
;
TITL I_a.res in P-1
I.res
created by SHELXL-2018/3 at 14:43:40 on 19-Sep-2023
REM Old TITL I in P1
REM SHELXT solution in P-1: R1 0.150, Rweak 0.031, Alpha 0.067
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C26 C17 O6 Cd
CELL 0.71073 8.1674 12.3033 15.4877 75.226 86.412 75.346
ZERR 2 0.0005 0.0006 0.0008 0.005 0.004 0.005
LATT 1
SFAC C H Cd N O
UNIT 52 60 2 10 19
EQIV $1 +X,-1+Y,1+Z
EQIV $2 1+X,-1+Y,1+Z
EQIV $3 1-X,1-Y,1-Z
EQIV $4 -X,2-Y,1-Z
EQIV $5 +X,1+Y,+Z
EQIV $6 1-X,2-Y,1-Z
EQIV $7 1-X,1-Y,2-Z
EQIV $8 1+X,+Y,+Z
EQIV $9 -X,1-Y,2-Z
EADP O4B O4A
EADP O3B O3A
SADI 0.01 O4B C26 O3A C26
DFIX 1.25 0.001 O4B C26 O3A C26
SADI 0.01 O3B C26 O4A C26
DFIX 1.38 0.01 O4A C26 O3B C26
L.S. 19
PLAN 6
CONF
HTAB O2W O4W_$3
HTAB O2W O2
HTAB O3W O2W
HTAB O3W O2W_$3
HTAB O5W O3W_$4
HTAB O5W O3W_$5
HTAB O4W N4_$6
HTAB O4W N5
HTAB O1W O6WB
HTAB O1W O6WA
HTAB O1W O1_$7
HTAB C10 O6WB_$8
HTAB C10 O6WA_$8
HTAB C5 O4A_$2
HTAB O6WB O3B_$4
HTAB O6WB O6WB_$9
HTAB O6WB O3B_$1
HTAB O6WA O3A_$4
HTAB O6WA O6WA_$9
HTAB O6WA O3A_$1
HTAB N3 O5W
htab
MORE -1
BOND $H
fmap 2
acta
SHEL 999 0.8
OMIT 0 1 0
OMIT 6 -7 7
OMIT 9 5 9
OMIT -1 1 2
OMIT 0 0 2
REM
REM
REM
WGHT 0.036600 0.076000
FVAR 0.36631
CD1 3 0.640742 0.330513 0.915780 11.00000 0.04885 0.03543 =
0.02777 -0.00652 -0.00309 -0.01675
O1W 5 0.411074 0.360253 1.008299 11.00000 0.11325 0.17814 =
0.09084 -0.10179 0.06443 -0.10422
AFIX 3
H1WA 2 0.313054 0.349393 1.014089 11.00000 -1.50000
H1WB 2 0.419894 0.382793 1.055479 11.00000 -1.50000
AFIX 0
O2 5 0.468314 0.450396 0.779388 11.00000 0.06174 0.03605 =
0.03829 -0.00120 -0.00966 -0.01763
O2W 5 0.503094 0.383796 0.620178 11.00000 0.06252 0.04544 =
0.04799 -0.01259 -0.00125 -0.01312
AFIX 3
H2WA 2 0.520004 0.310406 0.633938 11.00000 -1.50000
H2WB 2 0.483954 0.402446 0.669698 11.00000 -1.50000
AFIX 0
O1 5 0.584836 0.534088 0.859688 11.00000 0.06529 0.03822 =
0.03180 -0.00809 -0.01744 -0.00159
PART 2
O4A 5 -0.158388 1.173528 0.027007 10.50000 0.04995
PART 1
O4B 5 -0.235984 1.208282 0.038628 10.50000 0.04995
PART 0
O3W 5 0.259317 0.519466 0.491208 11.00000 0.04635 0.06120 =
0.05552 -0.01036 -0.00441 -0.01688
AFIX 3
H3WA 2 0.326207 0.479856 0.534058 11.00000 -1.50000
H3WB 2 0.320787 0.553956 0.453168 11.00000 -1.50000
AFIX 0
PART 1
O3B 5 -0.189573 1.376706 0.031679 10.50000 0.05629
PART 2
O3A 5 -0.163839 1.362189 0.017138 10.50000 0.05629
PART 0
O4W 5 0.491443 0.842655 0.359394 11.00000 0.07526 0.04849 =
0.07478 -0.03100 0.01327 -0.00785
AFIX 3
H4WA 2 0.574823 0.858316 0.379584 11.00000 -1.50000
H4WB 2 0.405463 0.877186 0.384414 11.00000 -1.50000
AFIX 0
O5W 5 0.070030 1.381179 0.446187 11.00000 0.07170 0.03686 =
0.06284 -0.02094 -0.01299 -0.00276
AFIX 3
H5WA 2 -0.007980 1.408909 0.472957 11.00000 -1.50000
H5WB 2 0.141350 1.418159 0.452907 11.00000 -1.50000
AFIX 0
PART 1
O6WB 5 0.107098 0.448113 0.971066 10.25000 0.06048
AFIX 3
H6WA 2 0.113338 0.516203 0.970506 10.25000 -1.50000
H6WB 2 0.010258 0.439113 0.989916 10.25000 -1.50000
AFIX 0
PART 2
O6WA 5 0.138654 0.443336 0.953874 10.25000 0.04262
AFIX 3
H6WC 2 0.095554 0.514506 0.953184 10.25000 -1.50000
H6WD 2 0.069634 0.408256 0.985854 10.25000 -1.50000
AFIX 0
PART 0
N1 4 0.555151 0.172817 0.892815 11.00000 0.06435 0.03681 =
0.03465 -0.00097 -0.01132 -0.02290
N2 4 0.854513 0.318594 0.808216 11.00000 0.04568 0.03876 =
0.03886 -0.00567 0.00060 -0.01415
N3 4 0.192325 1.149006 0.465922 11.00000 0.05987 0.02531 =
0.03409 -0.00699 -0.01703 0.00771
H3 2 0.156935 1.220605 0.458101 11.00000 0.07450
N4 4 0.258981 1.077688 0.544289 11.00000 0.05464 0.03348 =
0.03082 -0.00826 -0.01323 0.00374
N5 4 0.225025 0.975133 0.448560 11.00000 0.04526 0.03219 =
0.03296 -0.00994 -0.00998 0.00083
C1 1 0.395770 0.184084 0.874858 11.00000 0.08030 0.04539 =
0.09342 0.00568 -0.05093 -0.02090
AFIX 43
H1 2 0.322541 0.257394 0.866349 11.00000 -1.20000
AFIX 0
C2 1 0.330975 0.094112 0.867918 11.00000 0.10213 0.07721 =
0.10723 -0.00125 -0.05672 -0.04518
AFIX 43
H2 2 0.216205 0.105768 0.857408 11.00000 -1.20000
AFIX 0
C3 1 0.438177 -0.012441 0.876738 11.00000 0.11276 0.06311 =
0.04994 -0.01570 -0.00046 -0.05121
AFIX 43
H3A 2 0.398336 -0.074680 0.870963 11.00000 -1.20000
AFIX 0
C4 1 0.602649 -0.026649 0.893928 11.00000 0.09777 0.04553 =
0.07551 -0.02368 0.03345 -0.02915
AFIX 43
H4 2 0.678469 -0.098651 0.899798 11.00000 -1.20000
AFIX 0
C5 1 0.657883 0.069079 0.902857 11.00000 0.06809 0.05183 =
0.06935 -0.02213 0.02114 -0.02792
AFIX 43
H5 2 0.771008 0.058824 0.916337 11.00000 -1.20000
AFIX 0
C6 1 0.867304 0.257943 0.747064 11.00000 0.05984 0.04758 =
0.04078 -0.01086 0.00681 -0.02287
AFIX 43
H6 2 0.792523 0.211298 0.750025 11.00000 -1.20000
AFIX 0
C7 1 0.983805 0.260711 0.680684 11.00000 0.07416 0.05814 =
0.04889 -0.01481 0.01424 -0.01936
AFIX 43
H7 2 0.987319 0.217255 0.639187 11.00000 -1.20000
AFIX 0
C8 1 1.095437 0.327551 0.675304 11.00000 0.05560 0.06482 =
0.05047 0.00648 0.01022 -0.00703
AFIX 43
H8 2 1.177391 0.329792 0.630844 11.00000 -1.20000
AFIX 0
C9 1 1.084137 0.391585 0.737094 11.00000 0.04396 0.06738 =
0.06696 0.00275 -0.00160 -0.02700
AFIX 43
H9 2 1.157265 0.439178 0.734878 11.00000 -1.20000
AFIX 0
C10 1 0.963017 0.384022 0.802105 11.00000 0.05471 0.05636 =
0.05322 -0.01105 -0.00396 -0.02341
AFIX 43
H10 2 0.956621 0.427068 0.844150 11.00000 -1.20000
AFIX 0
C11 1 0.503393 0.538478 0.792303 11.00000 0.03613 0.04077 =
0.03011 -0.00987 0.00266 -0.00285
C12 1 0.447664 0.653238 0.724690 11.00000 0.03206 0.03565 =
0.03119 -0.00959 -0.00302 -0.00281
C13 1 0.361839 0.659750 0.648990 11.00000 0.06722 0.03746 =
0.04193 -0.01254 -0.01848 -0.01031
AFIX 43
H13 2 0.338297 0.593176 0.640321 11.00000 -1.20000
AFIX 0
C14 1 0.310192 0.763503 0.585769 11.00000 0.06068 0.04125 =
0.03797 -0.00532 -0.02471 -0.00843
AFIX 43
H14 2 0.254292 0.765596 0.534647 11.00000 -1.20000
AFIX 0
C15 1 0.340661 0.864189 0.597645 11.00000 0.04098 0.03084 =
0.03265 -0.00674 -0.00641 0.00226
C16 1 0.426966 0.858054 0.673647 11.00000 0.05778 0.03472 =
0.04157 -0.01294 -0.01344 -0.00563
AFIX 43
H16 2 0.449859 0.924632 0.682696 11.00000 -1.20000
AFIX 0
C17 1 0.479311 0.753395 0.736187 11.00000 0.05015 0.03941 =
0.03481 -0.01059 -0.01424 -0.00508
AFIX 43
H17 2 0.536932 0.750681 0.786919 11.00000 -1.20000
AFIX 0
C18 1 0.277374 0.973003 0.531057 11.00000 0.03950 0.03306 =
0.03097 -0.00787 -0.00458 0.00015
C19 1 0.171268 1.086838 0.409211 11.00000 0.03657 0.03528 =
0.03003 -0.01008 -0.00532 -0.00228
C20 1 0.098702 1.134773 0.319707 11.00000 0.03667 0.03785 =
0.02598 -0.00773 -0.00773 -0.00279
C21 1 0.045130 1.061807 0.278975 11.00000 0.05785 0.04757 =
0.04250 -0.00963 -0.00856 -0.02026
AFIX 43
H21 2 0.060249 0.983834 0.308029 11.00000 -1.20000
AFIX 0
C22 1 -0.029469 1.102786 0.196855 11.00000 0.06947 0.06634 =
0.03734 -0.00852 -0.01665 -0.03665
AFIX 43
H22 2 -0.064227 1.052054 0.170832 11.00000 -1.20000
AFIX 0
C23 1 -0.054631 1.218041 0.151379 11.00000 0.04266 0.06184 =
0.02926 -0.00464 -0.00291 -0.02394
C24 1 0.002470 1.290980 0.191036 11.00000 0.06666 0.04271 =
0.03575 0.00258 -0.01924 -0.00823
AFIX 43
H24 2 -0.010726 1.368636 0.161499 11.00000 -1.20000
AFIX 0
C25 1 0.078761 1.248873 0.274101 11.00000 0.07450 0.04159 =
0.03945 -0.00790 -0.02269 -0.01086
AFIX 43
H25 2 0.117281 1.298581 0.299591 11.00000 -1.20000
AFIX 0
C26 1 -0.144731 1.261186 0.064558 11.00000 0.05623 0.09886 =
0.04216 -0.01064 -0.00242 -0.05065
HKLF 4
REM I_a.res in P-1
REM wR2 = 0.0993, GooF = S = 1.020, Restrained GooF = 1.022 for all data
REM R1 = 0.0519 for 4538 Fo > 4sig(Fo) and 0.0758 for all 5963 data
REM 378 parameters refined using 6 restraints
END
WGHT 0.0366 0.0760
REM Instructions for potential hydrogen bonds
HTAB O1W O6WB
HTAB O1W O6WA
HTAB O1W O1_$7
HTAB O2W O4W_$3
HTAB O2W O2
HTAB O3W O2W
HTAB O3W O2W_$3
HTAB O4W N4_$6
HTAB O4W N5
HTAB O5W O3W_$4
HTAB O5W O3W_$5
HTAB O6WB O3B_$4
HTAB O6WB O3B_$1
HTAB O6WB O6WB_$9
HTAB O6WA O3A_$4
HTAB O6WA O6WA_$9
HTAB O6WA O3A_$1
HTAB N3 O5W
HTAB C5 O4A_$2
HTAB C10 O6WB_$8
HTAB C10 O6WA_$8
REM Highest difference peak 0.797, deepest hole -0.705, 1-sigma level 0.088
Q1 1 -0.1995 1.3341 0.0274 11.00000 0.05 0.80
Q2 1 -0.1582 1.4200 0.0229 11.00000 0.05 0.72
Q3 1 -0.2535 1.2542 0.0413 11.00000 0.05 0.67
Q4 1 -0.2831 1.2436 0.0571 11.00000 0.05 0.64
Q5 1 0.4453 0.3160 1.0345 11.00000 0.05 0.54
Q6 1 -0.1899 1.1575 0.0417 11.00000 0.05 0.47
;
_shelx_res_checksum 3914
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.64074(4) 0.33051(3) 0.91578(2) 0.03626(11) Uani d 1 . .
O O1W 0.4111(5) 0.3603(4) 1.0083(2) 0.1047(16) Uani d 1 . .
H H1WA 0.313054 0.349393 1.014089 0.157 Uiso d 1 . .
H H1WB 0.419894 0.382793 1.055479 0.157 Uiso d 1 . .
O O2 0.4683(4) 0.4504(2) 0.77939(17) 0.0454(7) Uani d 1 . .
O O2W 0.5031(4) 0.3838(2) 0.62018(18) 0.0518(8) Uani d 1 . .
H H2WA 0.520004 0.310406 0.633938 0.078 Uiso d 1 . .
H H2WB 0.483954 0.402446 0.669698 0.078 Uiso d 1 . .
O O1 0.5848(4) 0.5341(2) 0.85969(17) 0.0465(8) Uani d 1 . .
O O4A -0.1584(8) 1.1735(5) 0.0270(4) 0.0499(11) Uiso d 0.5 A 2
O O4B -0.2360(7) 1.2083(5) 0.0386(4) 0.0499(11) Uiso d 0.5 A 1
O O3W 0.2593(4) 0.5195(3) 0.49121(19) 0.0542(8) Uani d 1 . .
H H3WA 0.326207 0.479856 0.534058 0.081 Uiso d 1 . .
H H3WB 0.320787 0.553956 0.453168 0.081 Uiso d 1 . .
O O3B -0.1896(12) 1.3767(5) 0.0317(5) 0.0563(12) Uiso d 0.5 A 1
O O3A -0.1638(12) 1.3622(4) 0.0171(5) 0.0563(12) Uiso d 0.5 A 2
O O4W 0.4914(4) 0.8427(3) 0.3594(2) 0.0652(9) Uani d 1 . .
H H4WA 0.574823 0.858316 0.379584 0.098 Uiso d 1 . .
H H4WB 0.405463 0.877186 0.384414 0.098 Uiso d 1 . .
O O5W 0.0700(4) 1.3812(2) 0.44619(18) 0.0569(9) Uani d 1 . .
H H5WA -0.007980 1.408909 0.472957 0.085 Uiso d 1 . .
H H5WB 0.141350 1.418159 0.452907 0.085 Uiso d 1 . .
O O6WB 0.107(2) 0.4481(17) 0.9711(12) 0.060(6) Uiso d 0.25 B 1
H H6WA 0.113338 0.516203 0.970506 0.091 Uiso d 0.25 B 1
H H6WB 0.010258 0.439113 0.989916 0.091 Uiso d 0.25 B 1
O O6WA 0.139(2) 0.4433(15) 0.9539(11) 0.043(5) Uiso d 0.25 C 2
H H6WC 0.095554 0.514506 0.953184 0.064 Uiso d 0.25 C 2
H H6WD 0.069634 0.408256 0.985854 0.064 Uiso d 0.25 C 2
N N1 0.5552(5) 0.1728(3) 0.8928(2) 0.0443(9) Uani d 1 . .
N N2 0.8545(4) 0.3186(3) 0.8082(2) 0.0412(8) Uani d 1 . .
N N3 0.1923(5) 1.1490(3) 0.4659(2) 0.0424(9) Uani d 1 . .
H H3 0.157(6) 1.221(4) 0.458(3) 0.074(18) Uiso d 1 . .
N N4 0.2590(4) 1.0777(3) 0.5443(2) 0.0417(9) Uani d 1 . .
N N5 0.2250(4) 0.9751(3) 0.4486(2) 0.0379(8) Uani d 1 . .
C C1 0.3958(7) 0.1841(4) 0.8749(3) 0.0740(17) Uani d 1 . .
H H1 0.322541 0.257394 0.866349 0.089 Uiso calc 1 . .
C C2 0.3310(9) 0.0941(6) 0.8679(4) 0.093(2) Uani d 1 . .
H H2 0.216205 0.105768 0.857408 0.111 Uiso calc 1 . .
C C3 0.4382(9) -0.0124(5) 0.8767(3) 0.0694(17) Uani d 1 . .
H H3A 0.398336 -0.074680 0.870963 0.083 Uiso calc 1 . .
C C4 0.6026(8) -0.0266(4) 0.8939(3) 0.0706(16) Uani d 1 . .
H H4 0.678469 -0.098651 0.899798 0.085 Uiso calc 1 . .
C C5 0.6579(7) 0.0691(4) 0.9029(3) 0.0602(14) Uani d 1 . .
H H5 0.771008 0.058824 0.916337 0.072 Uiso calc 1 . .
C C6 0.8673(6) 0.2579(4) 0.7471(3) 0.0479(11) Uani d 1 . .
H H6 0.792523 0.211298 0.750025 0.057 Uiso calc 1 . .
C C7 0.9838(7) 0.2607(4) 0.6807(3) 0.0602(14) Uani d 1 . .
H H7 0.987319 0.217255 0.639187 0.072 Uiso calc 1 . .
C C8 1.0954(6) 0.3276(4) 0.6753(3) 0.0627(14) Uani d 1 . .
H H8 1.177391 0.329792 0.630844 0.075 Uiso calc 1 . .
C C9 1.0841(6) 0.3916(4) 0.7371(3) 0.0605(13) Uani d 1 . .
H H9 1.157265 0.439178 0.734878 0.073 Uiso calc 1 . .
C C10 0.9630(6) 0.3840(4) 0.8021(3) 0.0532(12) Uani d 1 . .
H H10 0.956621 0.427068 0.844150 0.064 Uiso calc 1 . .
C C11 0.5034(5) 0.5385(4) 0.7923(2) 0.0368(10) Uani d 1 . .
C C12 0.4477(5) 0.6532(3) 0.7247(2) 0.0336(9) Uani d 1 . .
C C13 0.3618(6) 0.6598(4) 0.6490(3) 0.0480(12) Uani d 1 . .
H H13 0.338297 0.593176 0.640321 0.058 Uiso calc 1 . .
C C14 0.3102(6) 0.7635(4) 0.5858(3) 0.0471(11) Uani d 1 . .
H H14 0.254292 0.765596 0.534647 0.057 Uiso calc 1 . .
C C15 0.3407(5) 0.8642(3) 0.5976(2) 0.0368(10) Uani d 1 . .
C C16 0.4270(6) 0.8581(4) 0.6736(3) 0.0445(11) Uani d 1 . .
H H16 0.449859 0.924632 0.682696 0.053 Uiso calc 1 . .
C C17 0.4793(5) 0.7534(4) 0.7362(3) 0.0417(10) Uani d 1 . .
H H17 0.536932 0.750681 0.786919 0.050 Uiso calc 1 . .
C C18 0.2774(5) 0.9730(3) 0.5311(2) 0.0360(10) Uani d 1 . .
C C19 0.1713(5) 1.0868(3) 0.4092(2) 0.0346(9) Uani d 1 . .
C C20 0.0987(5) 1.1348(3) 0.3197(2) 0.0344(9) Uani d 1 . .
C C21 0.0451(6) 1.0618(4) 0.2790(3) 0.0478(11) Uani d 1 . .
H H21 0.060249 0.983834 0.308029 0.057 Uiso calc 1 . .
C C22 -0.0295(6) 1.1028(4) 0.1969(3) 0.0541(13) Uani d 1 . .
H H22 -0.064227 1.052054 0.170832 0.065 Uiso calc 1 . .
C C23 -0.0546(5) 1.2180(4) 0.1514(3) 0.0436(11) Uani d 1 . .
C C24 0.0025(6) 1.2910(4) 0.1910(3) 0.0508(12) Uani d 1 . .
H H24 -0.010726 1.368636 0.161499 0.061 Uiso calc 1 . .
C C25 0.0788(6) 1.2489(4) 0.2741(3) 0.0519(12) Uani d 1 . .
H H25 0.117281 1.298581 0.299591 0.062 Uiso calc 1 . .
C C26 -0.1447(6) 1.2612(3) 0.0646(3) 0.0610(14) 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
Cd1 0.0489(2) 0.03543(19) 0.02777(17) -0.01675(15) -0.00309(13) -0.00652(12)
O1W 0.113(3) 0.178(4) 0.091(3) -0.104(3) 0.064(2) -0.102(3)
O2 0.062(2) 0.0361(17) 0.0383(16) -0.0176(15) -0.0097(14) -0.0012(13)
O2W 0.063(2) 0.0454(19) 0.0480(18) -0.0131(16) -0.0013(16) -0.0126(15)
O1 0.065(2) 0.0382(17) 0.0318(15) -0.0016(15) -0.0174(15) -0.0081(13)
O3W 0.046(2) 0.061(2) 0.0555(19) -0.0169(16) -0.0044(15) -0.0104(16)
O4W 0.075(2) 0.048(2) 0.075(2) -0.0079(18) 0.0133(19) -0.0310(18)
O5W 0.072(2) 0.0369(19) 0.063(2) -0.0028(16) -0.0130(17) -0.0209(16)
N1 0.064(3) 0.037(2) 0.0347(19) -0.023(2) -0.0113(18) -0.0010(16)
N2 0.046(2) 0.039(2) 0.039(2) -0.0142(18) 0.0006(17) -0.0057(17)
N3 0.060(3) 0.025(2) 0.034(2) 0.0077(19) -0.0170(17) -0.0070(16)
N4 0.055(2) 0.033(2) 0.0308(18) 0.0037(18) -0.0132(16) -0.0083(15)
N5 0.045(2) 0.032(2) 0.0330(19) 0.0008(16) -0.0100(16) -0.0099(16)
C1 0.080(4) 0.045(3) 0.093(4) -0.021(3) -0.051(3) 0.006(3)
C2 0.102(5) 0.077(5) 0.107(5) -0.045(4) -0.057(4) -0.001(4)
C3 0.113(5) 0.063(4) 0.050(3) -0.051(4) 0.000(3) -0.016(3)
C4 0.098(5) 0.046(3) 0.076(4) -0.029(3) 0.033(3) -0.024(3)
C5 0.068(4) 0.052(3) 0.069(3) -0.028(3) 0.021(3) -0.022(3)
C6 0.060(3) 0.048(3) 0.041(3) -0.023(2) 0.007(2) -0.011(2)
C7 0.074(4) 0.058(3) 0.049(3) -0.019(3) 0.014(3) -0.015(2)
C8 0.056(3) 0.065(4) 0.050(3) -0.007(3) 0.010(3) 0.006(3)
C9 0.044(3) 0.067(4) 0.067(3) -0.027(3) -0.002(3) 0.003(3)
C10 0.055(3) 0.056(3) 0.053(3) -0.023(3) -0.004(2) -0.011(2)
C11 0.036(2) 0.041(3) 0.030(2) -0.003(2) 0.0027(18) -0.0099(19)
C12 0.032(2) 0.036(2) 0.031(2) -0.0028(19) -0.0030(17) -0.0096(18)
C13 0.067(3) 0.037(3) 0.042(3) -0.010(2) -0.018(2) -0.013(2)
C14 0.061(3) 0.041(3) 0.038(2) -0.008(2) -0.025(2) -0.005(2)
C15 0.041(3) 0.031(2) 0.033(2) 0.0023(19) -0.0064(18) -0.0067(18)
C16 0.058(3) 0.035(3) 0.042(2) -0.006(2) -0.013(2) -0.013(2)
C17 0.050(3) 0.039(3) 0.035(2) -0.005(2) -0.014(2) -0.011(2)
C18 0.039(2) 0.033(2) 0.031(2) 0.0001(19) -0.0046(18) -0.0079(18)
C19 0.037(2) 0.035(2) 0.030(2) -0.0023(19) -0.0053(18) -0.0101(18)
C20 0.037(2) 0.038(3) 0.026(2) -0.0028(19) -0.0077(17) -0.0077(18)
C21 0.058(3) 0.048(3) 0.043(3) -0.020(2) -0.009(2) -0.010(2)
C22 0.069(3) 0.066(3) 0.037(3) -0.037(3) -0.017(2) -0.009(2)
C23 0.043(3) 0.062(3) 0.029(2) -0.024(2) -0.0029(19) -0.005(2)
C24 0.067(3) 0.043(3) 0.036(2) -0.008(2) -0.019(2) 0.003(2)
C25 0.075(4) 0.042(3) 0.039(3) -0.011(3) -0.023(2) -0.008(2)
C26 0.056(3) 0.099(4) 0.042(3) -0.051(3) -0.002(2) -0.011(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1W Cd1 O2 . . 92.10(13) ?
O1W Cd1 O1 . . 87.97(13) ?
O1W Cd1 O4A . 1_646 98.35(18) ?
O1W Cd1 O3B . 1_646 86.8(2) ?
O1W Cd1 O3A . 1_646 93.9(2) ?
O1W Cd1 N1 . . 88.03(12) ?
O1W Cd1 N2 . . 172.97(14) y
O2 Cd1 O4A . 1_646 164.94(13) ?
O2 Cd1 O3B . 1_646 134.39(13) ?
O1 Cd1 O2 . . 53.22(8) y
O1 Cd1 O4A . 1_646 137.54(13) ?
O1 Cd1 O3B . 1_646 81.19(13) ?
O1 Cd1 O3A . 1_646 83.77(11) ?
O4B Cd1 O1W 1_646 . 83.36(19) ?
O4B Cd1 O2 1_646 . 171.16(12) ?
O4B Cd1 O1 1_646 . 133.80(12) ?
O4B Cd1 O4A 1_646 1_646 15.3(2) ?
O4B Cd1 O3B 1_646 1_646 53.15(14) y
O4B Cd1 O3A 1_646 1_646 51.93(13) y
O4B Cd1 N1 1_646 . 85.58(13) ?
O4B Cd1 N2 1_646 . 103.63(18) ?
O3A Cd1 O2 1_646 . 136.29(11) ?
N1 Cd1 O2 . . 86.69(10) ?
N1 Cd1 O1 . . 139.50(11) ?
N1 Cd1 O4A . 1_646 82.87(14) ?
N1 Cd1 O3B . 1_646 138.73(14) ?
N1 Cd1 O3A . 1_646 136.72(13) ?
N1 Cd1 N2 . . 93.18(12) y
N2 Cd1 O2 . . 81.06(10) ?
N2 Cd1 O1 . . 86.61(11) ?
N2 Cd1 O4A . 1_646 88.68(16) ?
N2 Cd1 O3B . 1_646 96.7(2) ?
N2 Cd1 O3A . 1_646 89.9(2) ?
Cd1 O1W H1WA . . 138.5 ?
Cd1 O1W H1WB . . 119.7 ?
H1WA O1W H1WB . . 101.4 ?
C11 O2 Cd1 . . 88.7(2) ?
H2WA O2W H2WB . . 104.5 ?
C11 O1 Cd1 . . 95.9(2) ?
C26 O4A Cd1 . 1_464 86.0(3) ?
C26 O4B Cd1 . 1_464 104.5(4) ?
H3WA O3W H3WB . . 104.5 ?
C26 O3B Cd1 . 1_464 84.7(4) ?
C26 O3A Cd1 . 1_464 91.8(5) ?
H4WA O4W H4WB . . 104.5 ?
H5WA O5W H5WB . . 101.0 ?
H6WA O6WB H6WB . . 109.5 ?
H6WC O6WA H6WD . . 103.5 ?
C1 N1 Cd1 . . 119.7(3) ?
C1 N1 C5 . . 117.4(4) ?
C5 N1 Cd1 . . 122.8(3) ?
C6 N2 Cd1 . . 124.7(3) ?
C10 N2 Cd1 . . 118.3(3) ?
C10 N2 C6 . . 116.8(4) ?
N4 N3 H3 . . 123(3) ?
C19 N3 H3 . . 126(3) ?
C19 N3 N4 . . 110.5(3) ?
C18 N4 N3 . . 103.0(3) ?
C19 N5 C18 . . 104.4(3) ?
N1 C1 H1 . . 118.1 ?
N1 C1 C2 . . 123.9(5) ?
C2 C1 H1 . . 118.1 ?
C1 C2 H2 . . 120.7 ?
C3 C2 C1 . . 118.5(6) ?
C3 C2 H2 . . 120.7 ?
C2 C3 H3A . . 120.5 ?
C4 C3 C2 . . 119.1(5) ?
C4 C3 H3A . . 120.5 ?
C3 C4 H4 . . 120.6 ?
C3 C4 C5 . . 118.8(5) ?
C5 C4 H4 . . 120.6 ?
N1 C5 C4 . . 122.3(5) ?
N1 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
N2 C6 H6 . . 118.3 ?
N2 C6 C7 . . 123.4(4) ?
C7 C6 H6 . . 118.3 ?
C6 C7 H7 . . 120.3 ?
C6 C7 C8 . . 119.5(4) ?
C8 C7 H7 . . 120.3 ?
C7 C8 H8 . . 120.8 ?
C7 C8 C9 . . 118.3(4) ?
C9 C8 H8 . . 120.8 ?
C8 C9 H9 . . 120.7 ?
C10 C9 C8 . . 118.7(4) ?
C10 C9 H9 . . 120.7 ?
N2 C10 C9 . . 123.4(4) ?
N2 C10 H10 . . 118.3 ?
C9 C10 H10 . . 118.3 ?
O2 C11 O1 . . 121.9(4) ?
O2 C11 C12 . . 119.3(3) ?
O1 C11 C12 . . 118.8(3) ?
C13 C12 C11 . . 119.9(3) ?
C17 C12 C11 . . 121.9(3) ?
C17 C12 C13 . . 118.2(4) ?
C12 C13 H13 . . 119.4 ?
C12 C13 C14 . . 121.1(4) ?
C14 C13 H13 . . 119.4 ?
C13 C14 H14 . . 119.6 ?
C13 C14 C15 . . 120.7(4) ?
C15 C14 H14 . . 119.6 ?
C14 C15 C16 . . 118.4(4) ?
C14 C15 C18 . . 119.0(3) ?
C16 C15 C18 . . 122.7(4) ?
C15 C16 H16 . . 119.8 ?
C17 C16 C15 . . 120.4(4) ?
C17 C16 H16 . . 119.8 ?
C12 C17 C16 . . 121.2(4) ?
C12 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
N4 C18 N5 . . 113.3(3) ?
N4 C18 C15 . . 124.8(3) ?
N5 C18 C15 . . 121.8(3) ?
N3 C19 C20 . . 125.6(4) ?
N5 C19 N3 . . 108.8(3) ?
N5 C19 C20 . . 125.7(3) ?
C21 C20 C19 . . 118.3(4) ?
C25 C20 C19 . . 123.5(3) ?
C25 C20 C21 . . 118.2(4) ?
C20 C21 H21 . . 119.6 ?
C22 C21 C20 . . 120.9(4) ?
C22 C21 H21 . . 119.6 ?
C21 C22 H22 . . 119.3 ?
C21 C22 C23 . . 121.5(4) ?
C23 C22 H22 . . 119.3 ?
C22 C23 C24 . . 117.9(4) ?
C22 C23 C26 . . 120.1(3) ?
C24 C23 C26 . . 122.0(4) ?
C23 C24 H24 . . 119.8 ?
C25 C24 C23 . . 120.4(4) ?
C25 C24 H24 . . 119.8 ?
C20 C25 C24 . . 121.1(4) ?
C20 C25 H25 . . 119.4 ?
C24 C25 H25 . . 119.4 ?
O4A C26 C23 . . 113.2(4) ?
O4B C26 O3B . . 114.1(6) ?
O4B C26 C23 . . 123.3(4) ?
O3B C26 C23 . . 116.7(5) ?
O3A C26 O4A . . 119.9(6) ?
O3A C26 C23 . . 123.9(5) ?
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 O1W . 2.300(3) y
Cd1 O2 . 2.521(3) y
Cd1 O1 . 2.366(3) y
Cd1 O4A 1_646 2.538(6) y
Cd1 O4B 1_646 2.216(6) y
Cd1 O3B 1_646 2.588(10) y
Cd1 O3A 1_646 2.471(10) y
Cd1 N1 . 2.334(3) y
Cd1 N2 . 2.340(3) y
O1W H1WA . 0.8401 ?
O1W H1WB . 0.8579 ?
O2 C11 . 1.254(4) ?
O2W H2WA . 0.8498 ?
O2W H2WB . 0.8496 ?
O1 C11 . 1.255(4) ?
O4A C26 . 1.379(5) ?
O4B C26 . 1.2476(10) ?
O3W H3WA . 0.8498 ?
O3W H3WB . 0.8500 ?
O3B C26 . 1.343(6) ?
O3A C26 . 1.2485(10) ?
O4W H4WA . 0.8500 ?
O4W H4WB . 0.8501 ?
O5W H5WA . 0.7895 ?
O5W H5WB . 0.8503 ?
O6WB H6WA . 0.8499 ?
O6WB H6WB . 0.8497 ?
O6WA H6WC . 0.8547 ?
O6WA H6WD . 0.8535 ?
N1 C1 . 1.314(6) ?
N1 C5 . 1.315(6) ?
N2 C6 . 1.332(5) ?
N2 C10 . 1.324(5) ?
N3 H3 . 0.83(5) ?
N3 N4 . 1.355(4) ?
N3 C19 . 1.347(5) ?
N4 C18 . 1.325(5) ?
N5 C18 . 1.364(4) ?
N5 C19 . 1.324(5) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.372(6) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.359(8) ?
C3 H3A . 0.9300 ?
C3 C4 . 1.345(7) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.403(6) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C6 C7 . 1.356(6) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.360(6) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.372(6) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.369(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.509(5) ?
C12 C13 . 1.378(5) ?
C12 C17 . 1.377(5) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.381(5) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.381(5) ?
C15 C16 . 1.386(5) ?
C15 C18 . 1.461(5) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.384(5) ?
C17 H17 . 0.9300 ?
C19 C20 . 1.459(5) ?
C20 C21 . 1.385(5) ?
C20 C25 . 1.374(5) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.363(5) ?
C22 H22 . 0.9300 ?
C22 C23 . 1.382(6) ?
C23 C24 . 1.389(5) ?
C23 C26 . 1.481(5) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.382(5) ?
C25 H25 . 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
_geom_hbond_publ_flag
O1W H1WB O1 2_667 0.86 1.85 2.694(4) 166 yes
O2W H2WA O4W 2_666 0.85 1.89 2.712(4) 164 yes
O2W H2WB O2 . 0.85 1.92 2.767(4) 173 yes
O3W H3WA O2W . 0.85 1.96 2.803(4) 172 yes
O3W H3WB O2W 2_666 0.85 1.96 2.804(4) 170 yes
O4W H4WA N4 2_676 0.85 2.25 3.079(4) 165 yes
O4W H4WB N5 . 0.85 2.03 2.877(4) 171 yes
O5W H5WA O3W 2_576 0.79 2.12 2.878(4) 161 yes
O5W H5WB O3W 1_565 0.85 1.97 2.800(4) 164 yes
N3 H3 O5W . 0.83(5) 1.89(5) 2.720(4) 177(5) 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
Cd1 O2 C11 O1 . . . . -4.7(4) ?
Cd1 O2 C11 C12 . . . . 174.7(3) ?
Cd1 O1 C11 O2 . . . . 5.1(4) ?
Cd1 O1 C11 C12 . . . . -174.4(3) ?
Cd1 O4A C26 O3A 1_464 . . . -28.7(7) ?
Cd1 O4A C26 C23 1_464 . . . 170.0(3) ?
Cd1 O4B C26 O3B 1_464 . . . 20.2(7) ?
Cd1 O4B C26 C23 1_464 . . . 172.0(4) ?
Cd1 O3B C26 O4B 1_464 . . . -16.7(6) ?
Cd1 O3B C26 C23 1_464 . . . -170.4(4) ?
Cd1 O3A C26 O4A 1_464 . . . 29.5(7) ?
Cd1 O3A C26 C23 1_464 . . . -171.3(4) ?
Cd1 N1 C1 C2 . . . . -174.2(4) ?
Cd1 N1 C5 C4 . . . . 176.2(3) ?
Cd1 N2 C6 C7 . . . . 174.0(4) ?
Cd1 N2 C10 C9 . . . . -174.4(4) ?
O2 C11 C12 C13 . . . . -1.2(6) ?
O2 C11 C12 C17 . . . . 178.6(4) ?
O1 C11 C12 C13 . . . . 178.3(4) ?
O1 C11 C12 C17 . . . . -1.9(6) ?
N1 C1 C2 C3 . . . . -2.6(9) ?
N2 C6 C7 C8 . . . . 0.5(8) ?
N3 N4 C18 N5 . . . . -0.2(5) ?
N3 N4 C18 C15 . . . . -178.0(4) ?
N3 C19 C20 C21 . . . . -163.4(4) ?
N3 C19 C20 C25 . . . . 15.7(7) ?
N4 N3 C19 N5 . . . . -0.7(5) ?
N4 N3 C19 C20 . . . . 178.4(4) ?
N5 C19 C20 C21 . . . . 15.5(6) ?
N5 C19 C20 C25 . . . . -165.3(4) ?
C1 N1 C5 C4 . . . . 0.8(7) ?
C1 C2 C3 C4 . . . . 1.5(9) ?
C2 C3 C4 C5 . . . . 0.5(8) ?
C3 C4 C5 N1 . . . . -1.7(7) ?
C5 N1 C1 C2 . . . . 1.4(8) ?
C6 N2 C10 C9 . . . . 0.1(7) ?
C6 C7 C8 C9 . . . . -1.0(8) ?
C7 C8 C9 C10 . . . . 1.0(7) ?
C8 C9 C10 N2 . . . . -0.6(7) ?
C10 N2 C6 C7 . . . . -0.1(7) ?
C11 C12 C13 C14 . . . . -179.6(4) ?
C11 C12 C17 C16 . . . . -179.8(4) ?
C12 C13 C14 C15 . . . . -1.2(7) ?
C13 C12 C17 C16 . . . . -0.1(6) ?
C13 C14 C15 C16 . . . . 1.2(7) ?
C13 C14 C15 C18 . . . . -177.3(4) ?
C14 C15 C16 C17 . . . . -0.7(6) ?
C14 C15 C18 N4 . . . . 162.0(4) ?
C14 C15 C18 N5 . . . . -15.6(6) ?
C15 C16 C17 C12 . . . . 0.1(7) ?
C16 C15 C18 N4 . . . . -16.5(6) ?
C16 C15 C18 N5 . . . . 166.0(4) ?
C17 C12 C13 C14 . . . . 0.6(7) ?
C18 N5 C19 N3 . . . . 0.6(4) ?
C18 N5 C19 C20 . . . . -178.6(4) ?
C18 C15 C16 C17 . . . . 177.8(4) ?
C19 N3 N4 C18 . . . . 0.6(4) ?
C19 N5 C18 N4 . . . . -0.2(5) ?
C19 N5 C18 C15 . . . . 177.6(4) ?
C19 C20 C21 C22 . . . . 177.5(4) ?
C19 C20 C25 C24 . . . . -177.1(4) ?
C20 C21 C22 C23 . . . . -0.1(7) ?
C21 C20 C25 C24 . . . . 2.0(7) ?
C21 C22 C23 C24 . . . . 1.6(7) ?
C21 C22 C23 C26 . . . . -176.5(4) ?
C22 C23 C24 C25 . . . . -1.2(7) ?
C22 C23 C26 O4A . . . . -15.3(7) ?
C22 C23 C26 O4B . . . . 18.0(8) ?
C22 C23 C26 O3B . . . . 169.1(6) ?
C22 C23 C26 O3A . . . . -175.7(7) ?
C23 C24 C25 C20 . . . . -0.6(7) ?
C24 C23 C26 O4A . . . . 166.7(5) ?
C24 C23 C26 O4B . . . . -160.1(5) ?
C24 C23 C26 O3B . . . . -8.9(8) ?
C24 C23 C26 O3A . . . . 6.2(9) ?
C25 C20 C21 C22 . . . . -1.7(7) ?
C26 C23 C24 C25 . . . . 176.8(4) ?