#------------------------------------------------------------------------------
#$Date: 2025-05-14 02:56:35 +0100 (Wed, 14 May 2025) $
#$Revision: 299647 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023496.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_2023496
loop_
_publ_author_name
'Santhakumaria, R.'
'Ramamurthi, K.'
'Kaur, Manpreet'
'Jasinski, Jerry P.'
'Sagadevane, Suresh'
'Stoeckli-Evans, Helen'
_publ_section_title
;
Bis(\m-thiosemicarbazide-\k3 N 1,S:S;\k3 S:N
1,S)bis[(dimethylformamide-\kO)(thiosemicarbazide-\k2 N 1,S)cadmium(II)]
tetrakis(2,4,6-trinitrophenolate): synthesis, crystal structure and
Hirshfeld surface analysis
;
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025003974
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac
'[Cd2 (C3 H7 N1 O1)2 (C1 H5 N3 S)4] (C6 H2 N3 O7)4'
_chemical_formula_moiety 'C10 H34 Cd2 N14 O2 S4 4+, 4(C6 H2 N3 O7 -)'
_chemical_formula_sum 'C34 H42 Cd2 N26 O30 S4'
_chemical_formula_weight 1647.97
_chemical_name_systematic
'Bis(\m-thiosemicarbazide-\k^3^N^1^,S:S;\k^3^S:N^1^,S)bis[(dimethylformamide-\kO)(thiosemicarbazide-\k^2^N^1^,S)cadmium(II)] tetrakis(2,4,6-trinitrophenolate)'
_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
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 92.782(4)
_cell_angle_beta 109.796(4)
_cell_angle_gamma 104.077(4)
_cell_formula_units_Z 1
_cell_length_a 10.5367(4)
_cell_length_b 10.9088(5)
_cell_length_c 14.1593(7)
_cell_measurement_reflns_used 4951
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 71.40
_cell_measurement_theta_min 4.20
_cell_volume 1469.98(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015b), PLATON (Spek, 2020) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2019/3 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Eos, Gemini'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0400
_diffrn_reflns_av_unetI/netI 0.0526
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 10301
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.381
_diffrn_reflns_theta_min 3.352
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 8.135
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.3262
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.862
_exptl_crystal_description block
_exptl_crystal_F_000 828
_exptl_crystal_size_max 0.500
_exptl_crystal_size_mid 0.350
_exptl_crystal_size_min 0.250
_refine_diff_density_max 0.906
_refine_diff_density_min -0.621
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.019
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 478
_refine_ls_number_reflns 5601
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.021
_refine_ls_R_factor_all 0.0421
_refine_ls_R_factor_gt 0.0371
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0913
_refine_ls_wR_factor_ref 0.0952
_reflns_number_gt 5028
_reflns_number_total 5601
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8138.cif
_cod_data_source_block I
_cod_original_cell_volume 1469.98(12)
_cod_database_code 2023496
_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 0.106
_shelx_estimated_absorpt_t_max 0.236
_shelx_hkl_file
;
-8 4 -7 151.55 11.07
-8 4 -6 158.32 12.60
-8 4 -5 113.61 11.49
-8 4 -4 4.09 2.74
-8 4 -3 276.91 18.08
-8 5 -7 83.72 8.51
-8 5 -6 89.44 9.75
-8 5 -5 -1.45 2.96
-8 5 -4 5.81 3.45
-8 5 -3 226.35 16.71
-8 11 0 15.66 3.56
-8 11 1 19.76 4.17
-8 11 2 17.26 3.91
-8 11 3 10.65 3.26
-8 11 4 4.59 2.00
-8 11 5 157.35 11.26
-8 11 6 135.36 9.97
-7 3 -9 88.41 7.88
-7 3 -8 10.78 3.39
-7 3 -7 43.69 7.12
-7 3 -6 305.35 19.14
-7 3 -5 438.85 23.20
-7 3 -4 108.00 11.35
-7 4 -10 95.43 6.83
-7 4 -9 49.27 6.24
-7 4 -8 31.89 5.71
-7 4 -7 293.66 18.32
-7 4 -6 347.24 20.88
-7 4 -5 89.87 10.94
-7 4 -4 4.15 2.17
-7 4 -3 49.07 7.74
-7 4 -2 36.23 6.40
-7 5 -10 62.23 5.69
-7 5 -9 -0.17 1.71
-7 5 -8 79.10 8.86
-7 5 -7 169.30 14.11
-7 5 -6 108.49 11.93
-7 5 -5 1.96 2.84
-7 5 -4 300.58 20.01
-7 5 -3 52.18 8.32
-7 5 -2 214.12 15.60
-7 5 -1 77.57 8.92
-7 6 -9 77.53 7.60
-7 6 -8 47.51 6.93
-7 6 -7 181.43 14.59
-7 6 -6 34.05 6.88
-7 6 -5 43.73 7.97
-7 6 -4 389.62 22.84
-7 6 -3 232.99 17.37
-7 6 -2 178.43 14.61
-7 7 -7 3.62 3.25
-7 7 -6 142.15 13.27
-7 7 -5 506.40 25.69
-7 8 2 220.58 14.90
-7 8 3 305.18 17.70
-7 8 4 124.66 11.43
-7 8 5 184.16 14.13
-7 8 6 35.84 6.61
-7 8 7 79.64 9.92
-7 8 8 179.81 14.63
-7 8 9 -1.38 2.19
-7 8 10 21.77 5.01
-7 9 -1 99.47 10.57
-7 9 0 381.99 20.41
-7 9 1 22.06 4.91
-7 9 2 209.98 15.11
-7 9 3 342.81 19.21
-7 9 4 230.72 15.86
-7 9 5 -0.96 2.10
-7 9 6 126.23 12.02
-7 9 7 212.79 15.69
-7 9 8 255.69 16.67
-7 9 9 4.60 2.12
-7 9 10 139.75 10.85
-7 10 -6 89.82 7.59
-7 10 -5 55.38 6.74
-7 10 -4 84.78 8.93
-7 10 -3 349.30 18.65
-7 10 -2 287.68 17.33
-7 10 -1 131.52 11.89
-7 10 0 56.08 7.83
-7 10 1 4.54 2.32
-7 10 2 136.10 12.01
-7 10 3 98.99 10.22
-7 10 4 11.52 3.86
-7 10 5 11.31 4.00
-7 10 6 65.87 8.51
-7 10 7 178.99 13.48
-7 10 8 99.70 9.53
-7 10 9 1.88 2.37
-7 11 -5 62.53 6.03
-7 11 -4 19.47 3.88
-7 11 -3 160.14 11.64
-7 11 -2 218.68 14.14
-7 11 -1 34.72 5.83
-7 11 0 11.44 3.65
-7 11 1 3.78 2.75
-7 11 2 181.59 13.46
-7 11 3 78.31 8.92
-7 11 4 49.20 7.10
-7 11 5 238.31 15.00
-7 11 6 78.76 8.57
-7 11 7 59.24 6.94
-7 11 8 80.97 7.38
-7 12 -2 41.10 5.38
-7 12 -1 5.56 2.49
-7 12 0 -3.00 2.67
-7 12 1 26.16 4.96
-7 12 2 102.27 9.31
-7 12 3 69.17 7.55
-7 12 4 36.07 5.52
-7 12 5 24.60 4.37
-6 0 7 2.61 2.14
-6 0 8 231.74 18.95
-6 0 9 242.15 20.99
-6 1 6 160.01 13.06
-6 1 7 504.80 25.70
-6 1 8 668.73 32.73
-6 1 9 139.21 16.16
-6 2 -11 4.25 1.75
-6 2 -10 49.99 6.16
-6 2 -9 139.56 11.55
-6 2 -8 58.81 8.30
-6 2 -7 181.57 14.82
-6 2 -6 148.31 13.51
-6 2 -5 151.60 13.23
-6 2 7 428.73 24.52
-6 2 8 208.88 18.72
-6 2 9 4.93 3.64
-6 3 -11 11.35 2.72
-6 3 -10 66.23 7.42
-6 3 -9 116.08 10.88
-6 3 -8 26.29 5.77
-6 3 -7 681.88 29.33
-6 3 -6 174.54 15.00
-6 3 -5 82.77 10.20
-6 4 -11 34.37 4.58
-6 4 -10 57.05 7.08
-6 4 -9 48.89 7.25
-6 4 -8 48.22 7.87
-6 4 -7 393.33 22.79
-6 4 -6 305.54 20.19
-6 4 -5 249.14 17.82
-6 4 -4 86.21 10.20
-6 5 -11 156.66 9.55
-6 5 -10 144.55 10.95
-6 5 -9 57.71 8.00
-6 5 -8 99.72 11.32
-6 5 -7 550.58 27.16
-6 5 -6 51.87 8.92
-6 5 -5 43.79 7.94
-6 5 -4 189.27 15.35
-6 5 -3 36.59 6.56
-6 5 10 202.74 16.06
-6 6 -11 84.60 6.88
-6 6 -10 86.07 8.27
-6 6 -9 2.84 2.58
-6 6 -8 146.99 13.38
-6 6 -7 89.04 11.13
-6 6 -6 82.56 11.03
-6 6 -5 170.08 15.31
-6 6 -4 90.04 10.78
-6 6 -3 325.14 19.77
-6 6 -2 427.44 21.72
-6 6 7 11.41 3.98
-6 6 8 1117.38 36.63
-6 6 9 112.58 12.20
-6 6 10 259.53 18.24
-6 7 -10 10.18 2.82
-6 7 -9 45.22 6.70
-6 7 -8 170.26 14.08
-6 7 -7 281.35 19.29
-6 7 -6 32.60 6.96
-6 7 -5 373.65 22.87
-6 7 -4 389.13 22.81
-6 7 -3 343.31 20.57
-6 7 3 363.79 18.08
-6 7 4 257.76 15.51
-6 7 5 337.28 18.35
-6 7 6 148.58 12.75
-6 7 7 58.76 8.39
-6 7 8 536.71 25.86
-6 7 9 83.91 10.59
-6 7 10 5.80 4.02
-6 8 -7 19.56 5.46
-6 8 -6 69.89 9.92
-6 8 1 57.55 7.74
-6 8 2 38.70 6.35
-6 8 3 786.69 28.09
-6 8 4 269.59 16.82
-6 8 5 405.94 21.00
-6 8 6 83.02 9.92
-6 8 7 311.84 19.53
-6 8 8 102.23 11.42
-6 8 9 28.64 6.88
-6 8 10 113.84 11.35
-6 8 12 56.13 6.38
-6 9 0 506.61 23.65
-6 9 1 43.44 7.00
-6 9 2 181.10 14.08
-6 9 3 92.25 10.10
-6 9 4 140.32 12.50
-6 9 5 4.63 3.03
-6 9 6 2.33 3.31
-6 9 7 46.33 7.72
-6 9 8 104.75 11.20
-6 9 9 2.93 2.09
-6 9 10 120.36 10.71
-6 10 -2 32.45 6.44
-6 10 -1 86.03 9.99
-6 10 0 395.45 21.09
-6 10 1 -1.79 3.11
-6 10 2 138.24 12.31
-6 10 3 309.77 18.36
-6 10 4 36.01 6.52
-6 10 5 1.05 2.57
-6 10 6 244.58 16.52
-6 10 7 126.95 11.73
-6 10 8 66.45 8.46
-6 10 9 35.48 5.85
-6 11 -6 186.27 11.67
-6 11 -5 39.36 6.09
-6 11 -4 10.94 3.81
-6 11 -3 11.02 3.37
-6 11 -2 99.04 10.49
-6 11 -1 25.93 5.57
-6 11 0 12.73 4.31
-6 11 1 142.77 12.31
-6 11 2 210.46 14.83
-6 11 3 51.58 7.41
-6 11 4 15.69 4.31
-6 11 5 200.72 14.29
-6 11 6 148.85 12.16
-6 11 7 58.52 7.44
-6 11 8 106.96 8.99
-6 11 9 10.11 2.64
-6 12 -4 5.18 2.50
-6 12 -3 125.97 10.20
-6 12 -2 63.11 7.66
-6 12 -1 27.41 5.21
-6 12 0 14.32 4.12
-6 12 1 93.10 9.50
-6 12 2 162.45 12.30
-6 12 3 15.97 4.13
-6 12 4 13.77 3.70
-6 12 5 116.55 9.84
-6 12 6 10.81 2.91
-6 13 0 -1.75 2.57
-6 13 1 107.16 8.83
-5 -2 7 32.85 6.82
-5 -2 8 144.72 15.68
-5 -2 9 498.64 30.86
-5 -1 5 1187.04 30.34
-5 -1 6 2.15 1.67
-5 -1 7 90.59 11.05
-5 -1 8 108.31 13.30
-5 -1 9 539.31 31.71
-5 -1 10 118.80 15.75
-5 0 4 2117.55 35.85
-5 0 5 1314.57 32.66
-5 0 6 291.77 17.55
-5 0 7 108.49 11.82
-5 0 8 18.58 5.57
-5 0 9 39.59 8.87
-5 0 10 1.75 2.85
-5 1 -12 85.90 6.41
-5 1 -11 12.66 3.49
-5 1 -10 53.46 7.10
-5 1 -9 69.76 8.78
-5 1 -8 234.47 16.50
-5 1 -7 4.36 2.20
-5 1 -6 9.00 3.62
-5 1 5 526.28 21.33
-5 1 6 375.44 20.08
-5 1 7 158.87 14.65
-5 1 8 591.73 30.65
-5 1 9 24.95 7.03
-5 1 10 10.05 5.20
-5 2 -12 17.53 3.29
-5 2 -11 -0.56 1.73
-5 2 -10 117.99 10.90
-5 2 -9 83.77 9.95
-5 2 -8 22.72 4.97
-5 2 -7 44.05 7.55
-5 2 -6 264.62 17.45
-5 2 5 29.57 5.48
-5 2 6 764.19 29.49
-5 2 7 869.56 34.46
-5 2 8 692.07 33.89
-5 2 9 1.90 2.44
-5 3 -12 -0.77 1.59
-5 3 -11 30.88 5.37
-5 3 -10 173.95 13.38
-5 3 -9 63.90 8.73
-5 3 -8 13.88 4.38
-5 3 -7 165.92 14.62
-5 3 -6 402.06 22.24
-5 3 7 861.15 35.63
-5 3 8 69.32 11.34
-5 3 9 39.74 8.84
-5 4 -12 6.19 2.33
-5 4 -11 129.83 10.66
-5 4 -10 79.08 9.24
-5 4 -9 126.31 12.47
-5 4 -8 2.54 3.00
-5 4 -7 141.41 13.89
-5 4 -6 238.29 17.41
-5 4 4 48.87 5.84
-5 4 10 29.10 6.39
-5 5 -12 114.06 8.38
-5 5 -11 114.38 9.98
-5 5 -10 120.40 11.59
-5 5 -9 2.26 2.59
-5 5 -8 92.37 11.41
-5 5 -7 126.28 13.41
-5 5 -6 30.39 6.42
-5 5 -5 4.33 2.84
-5 5 3 76.75 8.05
-5 5 4 114.91 10.12
-5 5 5 142.92 11.67
-5 5 8 610.32 26.48
-5 5 9 57.30 8.67
-5 5 10 989.74 35.89
-5 6 -12 156.17 9.25
-5 6 -11 88.66 8.52
-5 6 -10 1.89 2.44
-5 6 -9 6.28 3.58
-5 6 -9 5.14 2.68
-5 6 -8 178.31 15.83
-5 6 -8 195.43 14.63
-5 6 -7 247.96 18.73
-5 6 -7 247.52 17.08
-5 6 -6 102.63 11.06
-5 6 -6 94.94 11.74
-5 6 -5 6.20 3.30
-5 6 -5 4.33 2.29
-5 6 -4 516.56 24.92
-5 6 -4 523.62 23.36
-5 6 3 82.13 9.40
-5 6 4 107.37 10.88
-5 6 5 422.19 22.18
-5 6 6 349.77 21.40
-5 6 7 58.76 8.15
-5 6 8 472.82 24.14
-5 6 9 472.69 25.11
-5 6 10 25.12 6.16
-5 6 11 166.99 14.87
-5 7 -11 23.43 4.25
-5 7 -10 9.58 3.41
-5 7 -10 12.89 3.19
-5 7 -9 66.16 7.89
-5 7 -9 72.31 9.50
-5 7 -8 140.64 14.20
-5 7 -8 163.45 13.48
-5 7 -7 164.24 14.23
-5 7 -7 135.68 14.22
-5 7 -6 23.39 5.85
-5 7 -6 26.37 6.48
-5 7 -5 23.58 6.06
-5 7 -5 24.19 5.73
-5 7 -4 130.21 13.16
-5 7 -4 126.44 12.11
-5 7 -3 20.97 5.05
-5 7 -3 31.42 6.35
-5 7 -2 13.89 3.82
-5 7 4 687.33 30.24
-5 7 5 385.46 19.59
-5 7 6 61.83 8.36
-5 7 7 5.05 3.15
-5 7 8 270.34 18.86
-5 7 9 248.65 18.44
-5 7 10 -0.78 2.56
-5 7 11 142.58 13.22
-5 7 14 51.13 5.24
-5 8 -10 158.31 11.21
-5 8 -9 235.81 15.63
-5 8 -8 186.09 15.41
-5 8 -8 184.50 14.04
-5 8 -7 38.97 7.67
-5 8 -7 40.02 7.11
-5 8 -6 4.33 3.28
-5 8 -6 4.10 3.25
-5 8 -5 220.35 17.55
-5 8 -5 210.46 16.34
-5 8 1 230.07 18.60
-5 8 1 208.86 14.32
-5 8 2 67.74 10.49
-5 8 2 68.22 8.21
-5 8 3 1147.10 33.64
-5 8 4 170.35 13.43
-5 8 5 71.33 8.98
-5 8 6 40.62 7.03
-5 8 7 4.27 2.88
-5 8 8 35.01 7.02
-5 8 9 11.84 4.60
-5 8 10 61.93 8.81
-5 8 12 74.18 7.71
-5 8 13 116.90 8.00
-5 9 0 91.23 10.07
-5 9 0 111.53 13.58
-5 9 1 92.49 9.95
-5 9 1 125.78 14.63
-5 9 2 95.30 10.15
-5 9 2 87.76 12.34
-5 9 3 165.03 13.40
-5 9 4 42.42 7.12
-5 9 5 4.18 3.23
-5 9 6 187.84 15.20
-5 9 7 72.13 9.80
-5 9 8 55.97 8.65
-5 9 9 1.80 2.79
-5 9 10 279.10 15.89
-5 9 10 270.24 16.54
-5 9 11 172.22 11.06
-5 10 -1 147.75 13.11
-5 10 -1 151.84 16.15
-5 10 0 143.13 15.77
-5 10 0 136.29 12.47
-5 10 1 3.97 3.15
-5 10 2 181.37 14.22
-5 10 3 112.36 11.22
-5 10 4 6.25 3.30
-5 10 5 193.28 15.12
-5 10 6 46.03 7.54
-5 10 7 146.84 13.12
-5 10 8 59.62 8.20
-5 10 9 27.32 5.51
-5 11 -8 27.35 4.14
-5 11 -4 1.52 2.71
-5 11 -3 63.74 8.92
-5 11 -2 343.21 19.78
-5 11 -1 34.13 6.38
-5 11 0 80.39 9.53
-5 11 1 66.75 8.64
-5 11 2 174.37 13.88
-5 11 3 231.73 15.98
-5 11 4 6.59 3.37
-5 11 5 200.01 14.63
-5 11 6 167.35 13.10
-5 11 7 42.64 6.52
-5 11 7 31.84 4.93
-5 11 8 77.30 8.00
-5 12 -6 60.83 6.42
-5 12 -5 1.68 1.93
-5 12 -4 9.68 3.45
-5 12 -3 92.40 9.64
-5 12 -2 42.10 6.79
-5 12 -1 12.51 4.09
-5 12 0 65.32 8.40
-5 12 1 162.55 12.86
-5 12 2 252.66 15.89
-5 12 3 97.05 9.78
-5 12 4 14.62 4.10
-5 12 5 122.37 10.47
-5 12 6 15.03 3.78
-5 12 6 11.27 2.74
-5 12 7 6.78 2.35
-5 13 -2 75.12 7.71
-5 13 -1 36.19 5.55
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10 0 -9 53.78 7.76
10 0 -9 49.22 7.48
10 0 -8 129.83 11.68
10 0 -7 11.04 3.79
10 0 -6 100.07 10.05
10 0 -5 219.13 14.79
10 0 -4 159.63 12.84
10 0 -4 173.25 12.81
10 0 -3 167.31 13.12
10 0 -3 170.46 14.65
10 0 -3 165.35 12.60
10 0 -2 10.62 3.24
10 0 -2 13.14 4.93
10 0 -1 59.19 8.47
10 0 -1 50.21 7.19
10 0 0 17.98 4.27
10 0 0 19.01 4.68
10 0 0 20.38 4.97
10 0 1 2.11 1.67
10 0 1 2.28 2.22
10 0 1 2.82 2.11
10 0 2 15.16 3.82
10 0 2 13.21 3.43
10 0 3 50.15 6.16
10 0 3 43.71 5.81
10 0 4 124.99 8.20
10 0 4 112.60 7.79
10 1 -14 99.00 7.88
10 1 -13 61.81 7.24
10 1 -13 62.41 6.32
10 1 -12 2.57 1.97
10 1 -12 4.15 2.73
10 1 -11 -0.13 1.63
10 1 -11 0.82 2.03
10 1 -10 73.64 8.78
10 1 -10 68.29 8.61
10 1 -9 146.96 12.89
10 1 -9 143.47 12.22
10 1 -9 153.59 12.72
10 1 -8 188.99 14.97
10 1 -8 198.10 14.33
10 1 -7 -0.01 2.43
10 1 -6 80.14 9.14
10 1 -5 90.82 9.60
10 1 -4 73.87 8.75
10 1 -4 82.70 10.21
10 1 -3 78.80 9.18
10 1 -3 76.07 9.74
10 1 -2 22.30 5.49
10 1 -1 179.31 14.43
10 1 0 65.39 8.49
10 1 1 16.42 4.16
10 1 1 16.29 3.89
10 1 2 36.69 5.62
10 1 2 46.71 5.97
10 1 3 50.07 5.86
10 2 -13 12.88 2.86
10 2 -13 16.95 3.75
10 2 -12 2.29 1.65
10 2 -12 5.78 2.85
10 2 -11 67.04 8.24
10 2 -11 55.72 7.42
10 2 -10 120.14 11.18
10 2 -10 136.71 12.01
10 2 -9 245.91 16.79
10 2 -9 226.43 15.18
10 2 -9 266.87 16.43
10 2 -8 188.63 15.36
10 2 -8 192.62 13.91
10 2 -8 201.07 13.70
10 2 -7 1.89 2.73
10 2 -7 0.13 2.20
10 2 -6 250.85 18.70
10 2 -6 234.49 15.34
10 2 -5 25.30 6.48
10 2 -5 20.16 4.59
10 2 -4 0.57 2.99
10 2 -4 5.91 3.49
10 2 -3 71.96 8.72
10 2 -3 82.84 10.06
10 2 -2 182.98 14.51
10 2 -1 117.82 11.39
10 2 0 33.21 6.04
10 2 1 7.43 3.00
10 2 2 11.09 2.76
10 3 -13 115.93 8.46
10 3 -12 4.47 2.44
10 3 -12 0.79 1.90
10 3 -11 53.46 7.05
10 3 -11 54.84 7.12
10 3 -10 46.92 6.86
10 3 -10 53.60 7.61
10 3 -9 181.10 13.21
10 3 -9 171.59 14.12
10 3 -8 53.88 7.27
10 3 -8 59.84 7.41
10 3 -8 58.55 8.80
10 3 -7 73.17 10.16
10 3 -7 74.39 8.53
10 3 -6 33.18 7.16
10 3 -6 27.76 5.45
10 3 -5 3.38 3.51
10 3 -5 3.18 2.55
10 3 -4 32.80 6.91
10 3 -4 30.77 5.61
10 3 -4 27.41 5.81
10 3 -3 10.02 3.41
10 3 -3 10.03 3.92
10 3 -2 141.22 11.68
10 3 -2 147.72 12.53
10 3 -1 187.62 13.12
10 3 -1 196.18 13.87
10 3 0 10.59 3.16
10 3 0 7.67 2.84
10 3 1 8.60 2.72
10 3 2 11.65 2.82
10 4 -11 38.40 5.48
10 4 -11 37.91 5.67
10 4 -10 3.61 2.53
10 4 -10 11.75 3.15
10 4 -9 3.30 3.10
10 4 -9 0.32 3.08
10 4 -8 44.07 7.69
10 4 -8 50.10 6.63
10 4 -8 46.85 6.19
10 4 -7 196.85 13.01
10 4 -7 188.88 15.95
10 4 -6 237.55 14.37
10 4 -6 225.74 17.60
10 4 -5 2.45 2.57
10 4 -5 -1.69 2.22
10 4 -4 -0.13 2.40
10 4 -3 195.87 12.89
10 4 -3 211.46 14.16
10 4 -2 60.67 7.13
10 4 -2 69.07 7.96
10 4 -1 48.60 6.08
10 4 -1 66.74 7.42
10 4 0 1.54 1.38
10 4 0 6.70 2.55
10 5 -9 0.97 2.12
10 5 -8 98.05 8.01
10 5 -8 109.65 10.74
10 5 -7 178.11 13.70
10 5 -6 96.26 8.56
10 5 -5 5.93 1.95
10 5 -4 43.86 5.86
10 5 -3 6.76 2.36
11 -9 -5 88.20 7.95
11 -9 -4 348.74 15.95
11 -9 -3 284.88 14.20
11 -9 -2 161.79 10.38
11 -8 -8 205.56 12.13
11 -8 -7 199.14 12.48
11 -8 -6 2.47 2.19
11 -8 -6 5.06 2.69
11 -8 -5 205.21 13.17
11 -8 -5 225.65 13.56
11 -8 -4 223.28 13.80
11 -8 -4 221.85 13.38
11 -8 -3 67.04 7.60
11 -8 -3 64.54 7.16
11 -8 -2 11.03 2.89
11 -8 -2 11.32 3.16
11 -8 -1 3.94 1.56
11 -8 -1 8.15 2.67
11 -8 0 28.10 4.02
11 -7 -10 81.08 7.60
11 -7 -9 161.18 11.26
11 -7 -8 297.87 15.91
11 -7 -7 152.26 11.69
11 -7 -6 5.63 2.96
11 -7 -6 6.12 2.78
11 -7 -5 47.21 6.81
11 -7 -5 49.55 6.80
11 -7 -4 188.76 13.47
11 -7 -4 189.80 12.99
11 -7 -3 0.89 1.84
11 -7 -3 -0.72 1.79
11 -7 -2 54.71 6.96
11 -7 -2 56.64 7.04
11 -7 -1 50.25 6.33
11 -7 -1 56.81 6.94
11 -7 0 97.75 8.53
11 -7 1 20.38 3.66
11 -6 -11 12.98 3.19
11 -6 -10 76.85 8.00
11 -6 -9 142.94 11.25
11 -6 -8 5.39 2.44
11 -6 -7 4.57 2.71
11 -6 -6 8.67 3.38
11 -6 -6 5.56 2.58
11 -6 -5 150.50 12.41
11 -6 -5 152.17 12.14
11 -6 -4 32.07 5.90
11 -6 -4 28.87 5.52
11 -6 -3 93.14 9.49
11 -6 -2 127.80 10.97
11 -6 -1 186.64 12.97
11 -6 0 162.70 11.74
11 -6 1 138.69 10.17
11 -6 2 7.71 2.45
11 -5 -12 180.50 10.66
11 -5 -12 177.24 10.96
11 -5 -11 2.07 2.26
11 -5 -10 218.62 13.92
11 -5 -9 41.71 6.36
11 -5 -8 28.35 5.29
11 -5 -7 39.61 6.29
11 -5 -6 165.45 12.64
11 -5 -5 251.58 15.78
11 -5 -4 119.23 10.85
11 -5 -3 274.15 16.44
11 -5 -2 106.91 10.25
11 -5 -1 85.55 9.17
11 -5 0 35.79 5.75
11 -5 0 43.21 6.20
11 -5 1 1.71 1.67
11 -5 1 1.81 1.95
11 -5 2 36.15 5.11
11 -5 2 34.36 5.13
11 -5 3 4.73 1.82
11 -5 3 10.76 2.61
11 -4 -13 155.36 9.12
11 -4 -12 17.27 3.73
11 -4 -12 20.13 4.12
11 -4 -11 81.43 8.35
11 -4 -10 71.01 8.18
11 -4 -9 0.81 2.50
11 -4 -8 14.53 4.05
11 -4 -7 90.43 9.40
11 -4 -6 555.83 23.33
11 -4 -5 644.27 24.98
11 -4 -4 21.58 5.08
11 -4 -3 9.91 3.61
11 -4 -2 83.01 9.21
11 -4 -1 27.04 5.39
11 -4 -1 28.14 5.21
11 -4 0 2.91 2.69
11 -4 0 1.58 1.69
11 -4 1 7.07 2.77
11 -4 1 7.82 2.59
11 -4 2 105.08 8.44
11 -4 2 107.52 8.96
11 -4 3 77.78 6.43
11 -4 3 69.57 6.44
11 -3 -13 5.34 2.07
11 -3 -12 13.22 3.38
11 -3 -12 12.26 3.31
11 -3 -11 251.35 14.91
11 -3 -11 249.63 14.42
11 -3 -10 260.43 15.30
11 -3 -9 4.96 2.62
11 -3 -8 315.69 17.33
11 -3 -7 176.89 12.97
11 -3 -6 95.49 9.57
11 -3 -5 76.80 8.67
11 -3 -4 12.23 3.74
11 -3 -3 55.85 7.50
11 -3 -2 6.13 2.95
11 -3 -1 10.63 3.34
11 -3 0 31.12 5.74
11 -3 1 113.51 9.00
11 -3 1 118.06 10.16
11 -3 2 166.08 10.15
11 -3 2 173.39 11.25
11 -3 3 71.88 6.57
11 -2 -13 1.43 1.11
11 -2 -12 69.28 7.27
11 -2 -12 60.50 6.48
11 -2 -11 302.10 16.46
11 -2 -11 302.98 15.62
11 -2 -10 337.42 16.17
11 -2 -10 351.66 18.94
11 -2 -10 332.72 17.12
11 -2 -9 1.86 1.78
11 -2 -9 2.63 1.86
11 -2 -8 24.48 4.88
11 -2 -7 56.15 7.44
11 -2 -7 49.65 6.83
11 -2 -6 1.12 2.20
11 -2 -6 2.69 1.70
11 -2 -5 46.48 6.68
11 -2 -5 43.72 6.62
11 -2 -4 164.49 12.32
11 -2 -4 178.93 13.07
11 -2 -3 165.17 12.19
11 -2 -3 151.43 12.16
11 -2 -2 32.02 5.86
11 -2 -1 110.55 10.36
11 -2 0 190.16 13.09
11 -2 1 62.46 7.22
11 -2 2 45.77 5.70
11 -2 3 2.47 1.42
11 -1 -12 78.78 7.17
11 -1 -11 135.61 9.90
11 -1 -10 40.61 6.02
11 -1 -9 9.87 3.48
11 -1 -8 165.70 12.67
11 -1 -8 182.88 12.65
11 -1 -7 7.40 2.81
11 -1 -7 3.70 2.62
11 -1 -6 0.74 1.67
11 -1 -6 -0.12 1.77
11 -1 -5 81.56 8.84
11 -1 -5 85.65 8.83
11 -1 -4 191.20 13.36
11 -1 -4 191.37 13.23
11 -1 -3 323.23 17.37
11 -1 -3 338.39 17.70
11 -1 -2 200.37 13.37
11 -1 -2 191.65 13.22
11 -1 -1 14.63 3.84
11 -1 -1 12.72 3.45
11 -1 0 8.20 2.87
11 -1 0 7.47 2.65
11 -1 1 99.48 7.93
11 -1 1 88.36 8.09
11 -1 2 52.45 5.59
11 0 -12 38.04 5.03
11 0 -12 32.87 4.52
11 0 -11 40.81 5.64
11 0 -10 5.13 2.81
11 0 -9 269.47 16.00
11 0 -8 110.58 10.81
11 0 -8 103.37 9.98
11 0 -7 2.62 1.68
11 0 -6 103.09 9.94
11 0 -5 112.36 10.37
11 0 -4 143.03 11.60
11 0 -3 51.93 7.12
11 0 -2 0.33 1.82
11 0 -1 75.73 8.07
11 0 0 8.63 2.89
11 0 1 20.37 3.71
11 1 -12 1.56 1.60
11 1 -12 0.74 1.42
11 1 -11 10.02 3.05
11 1 -11 14.46 2.99
11 1 -10 54.19 6.93
11 1 -9 278.23 16.45
11 1 -8 216.80 15.21
11 1 -8 215.06 13.98
11 1 -7 62.09 8.62
11 1 -7 58.13 7.42
11 1 -6 42.87 7.38
11 1 -6 36.02 5.94
11 1 -5 102.78 9.84
11 1 -4 41.59 6.32
11 1 -3 2.63 2.06
11 1 -2 22.80 4.32
11 1 -1 65.28 7.29
11 1 0 46.82 5.71
11 1 1 -3.69 1.68
11 2 -11 25.63 4.45
11 2 -10 79.95 8.34
11 2 -9 125.06 11.25
11 2 -8 96.37 10.21
11 2 -8 92.01 8.96
11 2 -7 5.08 3.19
11 2 -7 3.67 2.77
11 2 -6 137.18 13.10
11 2 -6 143.99 11.14
11 2 -5 8.11 3.49
11 2 -5 6.38 2.50
11 2 -4 10.67 4.22
11 2 -4 12.56 3.47
11 2 -3 6.65 2.41
11 2 -3 2.09 2.10
11 2 -2 59.64 6.90
11 2 -1 89.25 7.97
11 2 0 55.72 5.71
11 3 -10 6.65 2.48
11 3 -9 33.27 5.67
11 3 -8 4.42 2.34
11 3 -7 160.65 11.27
11 3 -7 128.21 11.92
11 3 -6 203.09 12.62
11 3 -6 176.11 13.84
11 3 -5 6.19 2.99
11 3 -5 3.70 2.31
11 3 -4 0.91 1.41
11 3 -3 70.68 7.18
11 3 -2 53.39 6.05
12 -7 -7 133.81 9.52
12 -7 -6 4.61 1.96
12 -7 -5 20.35 3.94
12 -7 -4 77.17 7.34
12 -7 -3 6.03 2.19
12 -6 -9 207.69 11.86
12 -6 -8 20.72 4.09
12 -6 -7 -0.52 1.58
12 -6 -6 24.52 4.47
12 -6 -5 73.75 7.76
12 -6 -4 119.02 9.59
12 -6 -3 42.29 5.64
12 -6 -2 66.17 6.87
12 -6 -1 272.72 12.98
12 -5 -10 84.63 7.51
12 -5 -9 18.89 3.95
12 -5 -8 29.34 4.99
12 -5 -7 92.60 8.66
12 -5 -6 40.45 5.84
12 -5 -5 163.04 11.61
12 -5 -4 36.09 5.54
12 -5 -3 20.54 4.26
12 -5 -2 226.74 12.89
12 -5 -1 44.30 5.60
12 -5 0 117.16 8.28
12 -4 -10 148.36 9.91
12 -4 -10 133.82 9.54
12 -4 -9 45.90 5.94
12 -4 -8 13.23 3.63
12 -4 -7 168.52 11.66
12 -4 -6 182.81 12.33
12 -4 -5 290.54 15.51
12 -4 -4 3.10 2.10
12 -4 -3 13.21 3.71
12 -4 -2 31.28 5.08
12 -4 -1 24.83 4.44
12 -4 0 12.69 2.98
12 -3 -10 135.31 9.55
12 -3 -9 7.49 2.41
12 -3 -9 8.60 2.71
12 -3 -8 107.62 9.19
12 -3 -7 96.11 8.76
12 -3 -6 55.60 6.81
12 -3 -5 70.49 7.74
12 -3 -4 2.23 2.20
12 -3 -3 57.20 6.91
12 -3 -2 37.27 5.39
12 -3 -1 4.46 2.27
12 -3 0 50.09 5.45
12 -2 -10 44.52 5.03
12 -2 -9 12.64 3.14
12 -2 -9 11.27 3.13
12 -2 -8 191.71 12.30
12 -2 -8 198.84 12.16
12 -2 -7 83.48 8.00
12 -2 -6 9.32 3.03
12 -2 -5 32.43 5.13
12 -2 -4 40.12 5.65
12 -2 -3 81.31 7.99
12 -2 -2 85.93 7.82
12 -2 -1 8.83 2.42
12 -1 -10 91.20 7.57
12 -1 -9 60.96 6.79
12 -1 -8 165.69 11.80
12 -1 -7 31.99 5.56
12 -1 -6 2.87 1.97
12 -1 -5 12.23 3.41
12 -1 -4 111.74 8.99
12 -1 -3 96.69 7.99
12 -1 -2 21.62 3.48
12 0 -10 54.13 5.89
12 0 -9 155.19 10.78
12 0 -8 18.59 4.22
12 0 -7 6.91 2.90
12 0 -6 6.56 3.35
12 0 -6 7.90 2.82
12 0 -5 58.72 7.68
12 0 -5 60.28 6.89
12 0 -4 64.52 7.87
12 0 -4 69.39 7.08
12 0 -3 125.68 10.06
12 0 -3 110.67 8.47
12 1 -9 168.24 11.04
12 1 -8 147.57 11.02
12 1 -7 18.96 4.35
12 1 -6 52.19 7.06
12 1 -6 52.83 6.29
12 1 -5 74.67 8.10
12 1 -5 89.67 8.00
12 1 -4 11.14 2.81
0 0 0 0.00 0.00
TITL SAN-TSCCdCl2PA-1 in P1
REM P1 (#1 in standard setting)
CELL 1.54184 10.536724 10.908770 14.159257 92.7818 109.7964 104.0769
ZERR 3.00 0.000412 0.000458 0.000743 0.0038 0.0041 0.0035
LATT -1
SFAC C H N O S Cl
UNIT 33.00 57.00 18.00 27.00 9.00 6.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 57711
_shelx_res_file
;
TITL I SAN-TSCCDCL2PA-1_A.RES IN P-1
D:\WORK_2~3\I.res
created by SHELXL-2019/3 at 14:39:38 on 28-Apr-2025
CELL 1.54184 10.53670 10.90880 14.15930 92.78200 109.79600 104.07700
ZERR 1 0.00040 0.00050 0.00070 0.00400 0.00400 0.00400
LATT 1
SFAC C H CD N O S
UNIT 34 42 2 26 30 4
TEMP -100
SIZE .25 .35 .50
PLAN 30
FMAP 2
L.S. 12
BOND $H
CONF
ACTA
HTAB
EQIV $2 X, Y+1, Z
HTAB N1 O12_$2
HTAB N1 O9
HTAB N1 O15
HTAB N2 O9
HTAB N2 O10
EQIV $3 -X+1, -Y+1, -Z+1
HTAB N3 O5_$3
HTAB N3 O6_$3
EQIV $4 -X, -Y+1, -Z+1
HTAB N3 O3_$4
HTAB N4 O11A_$3
EQIV $5 X+1, Y, Z
HTAB N4 O2_$5
HTAB N4 O3_$5
HTAB N5 O2_$5
HTAB N5 O8_$5
EQIV $1 -X+1, -Y+2, -Z+1
HTAB N6 O1_$1
HTAB N6 O7_$1
HTAB N6 O5_$3
EQIV $6 -X, -Y+2, -Z+1
HTAB C5 O8_$6
HTAB C10 S2
EQIV $7 X, Y-1, Z
HTAB C14 S1_$7
EQIV $8 X+1, Y, Z-1
HTAB C16 O4_$8
EQIV $9 -X+1, -Y+1, -Z
DFIX -3.0 .02 O15 O11B_$9
EADP O11A O11B
REM YELLOW BLOCK
WGHT 0.052400
FVAR 0.40900
CD1 3 0.497822 0.929803 0.377450 11.00000 0.02764 0.03138 =
0.02463 0.00976 0.01366 0.01650
S2 6 0.456063 0.818856 0.529094 11.00000 0.02170 0.02353 =
0.02988 0.01052 0.01469 0.01153
S1 6 0.571453 1.006872 0.232458 11.00000 0.04892 0.02408 =
0.03620 0.01205 0.02770 0.01686
O1 5 0.264793 0.916819 0.317882 11.00000 0.03033 0.03805 =
0.03051 0.01054 0.01271 0.01762
O2 5 -0.093727 0.702190 0.666333 11.00000 0.03052 0.03215 =
0.04220 0.01799 0.02162 0.01921
O3 5 -0.241155 0.476349 0.698363 11.00000 0.03979 0.04761 =
0.08501 0.02991 0.04149 0.01658
O4 5 -0.093471 0.388453 0.795879 11.00000 0.08106 0.04559 =
0.05404 0.03314 0.04929 0.03405
O5 5 0.213258 0.292024 0.630963 11.00000 0.05132 0.02894 =
0.05450 0.01356 0.02659 0.02492
O6 5 0.333456 0.446303 0.579853 11.00000 0.04175 0.03969 =
0.06240 0.00864 0.03352 0.01806
O7 5 0.142967 0.796393 0.489814 11.00000 0.03495 0.03604 =
0.04210 0.02272 0.02520 0.01349
O8 5 0.043495 0.871597 0.580651 11.00000 0.07057 0.02985 =
0.07078 0.02519 0.04902 0.02834
O9 5 0.646983 0.618985 0.104942 11.00000 0.14362 0.03506 =
0.12951 0.03299 0.12097 0.04218
O10 5 0.499594 0.469616 0.192216 11.00000 0.05971 0.04005 =
0.06037 0.00912 0.04454 0.01879
PART 1
O11A 5 0.551274 0.296902 0.227069 10.85000 0.07176 0.04121 =
0.04710 0.02144 0.04116 0.02627
PART 2
O11B 5 0.476822 0.261856 0.167379 10.15000 0.07176 0.04121 =
0.04710 0.02144 0.04116 0.02627
PART 0
O12 5 0.727162 0.084495 0.015443 11.00000 0.07259 0.02969 =
0.06091 0.02229 0.04242 0.02452
O13 5 0.836628 0.191662 -0.068074 11.00000 0.13109 0.03712 =
0.08665 0.01597 0.09258 0.03215
O14 5 0.879866 0.629053 -0.074970 11.00000 0.13526 0.03922 =
0.12078 0.02953 0.11247 0.02920
O15 5 0.778913 0.731281 -0.006564 11.00000 0.15235 0.03043 =
0.12490 0.02917 0.11709 0.03555
N1 4 0.628171 0.864902 0.105905 11.00000 0.03985 0.02559 =
0.03328 0.00863 0.02443 0.01287
H1AN 2 0.658045 0.936878 0.087136 11.00000 0.02554
H1BN 2 0.639290 0.800860 0.083248 11.00000 0.03439
N2 4 0.527031 0.749917 0.202291 11.00000 0.03522 0.02248 =
0.03086 0.00566 0.02050 0.00852
H2N 2 0.539382 0.673395 0.177778 11.00000 0.03174
N3 4 0.473544 0.732826 0.281245 11.00000 0.03889 0.03231 =
0.03469 0.01060 0.02618 0.01039
H3AN 2 0.519739 0.694610 0.329844 11.00000 0.05333
H3BN 2 0.374676 0.692686 0.253121 11.00000 0.06681
N4 4 0.625677 0.696954 0.641242 11.00000 0.03451 0.04801 =
0.05496 0.03793 0.03297 0.02793
H4AN 2 0.566571 0.670648 0.662859 11.00000 0.02815
H4BN 2 0.694448 0.672729 0.661227 11.00000 0.04143
N5 4 0.726102 0.831799 0.555061 11.00000 0.02416 0.02232 =
0.02879 0.01087 0.01524 0.01211
H5N 2 0.809129 0.805416 0.584732 11.00000 0.03726
N6 4 0.727716 0.925246 0.490018 11.00000 0.02786 0.02438 =
0.03452 0.01353 0.01639 0.01076
H6AN 2 0.762058 0.998460 0.526064 11.00000 0.02281
H6BN 2 0.786831 0.911585 0.455868 11.00000 0.05725
N7 4 0.086778 0.985917 0.215962 11.00000 0.03808 0.03924 =
0.02432 0.00526 0.00627 0.02187
N10 4 -0.125609 0.455663 0.730359 11.00000 0.04482 0.02513 =
0.04114 0.01119 0.02800 0.01296
N11 4 0.239729 0.402534 0.611557 11.00000 0.03194 0.02955 =
0.03043 0.00413 0.01315 0.01587
N12 4 0.090023 0.786867 0.555309 11.00000 0.02466 0.02230 =
0.03396 0.01060 0.01217 0.00743
N13 4 0.552576 0.386869 0.177954 11.00000 0.04278 0.03341 =
0.03844 0.01417 0.02648 0.01704
N14 4 0.771924 0.185056 -0.011336 11.00000 0.05018 0.02888 =
0.03198 0.00967 0.02260 0.01736
N15 4 0.808502 0.634663 -0.024233 11.00000 0.05910 0.02613 =
0.04554 0.00632 0.03520 0.00967
C2 1 0.613933 0.781126 0.578161 11.00000 0.02632 0.02207 =
0.02881 0.00766 0.01470 0.01366
C1 1 0.575720 0.864682 0.178873 11.00000 0.02214 0.02482 =
0.02504 0.00734 0.00931 0.00965
C3 1 0.216958 0.978902 0.248948 11.00000 0.03699 0.03306 =
0.02430 0.00440 0.01363 0.01424
AFIX 43
H3 2 0.278573 1.023812 0.218513 11.00000 -1.20000
AFIX 0
C4 1 0.037820 1.060503 0.135932 11.00000 0.07304 0.06162 =
0.03401 0.01540 0.00664 0.04039
AFIX 137
H4C 2 -0.002629 1.122138 0.159607 11.00000 -1.50000
H4B 2 -0.033805 1.003453 0.076192 11.00000 -1.50000
H4A 2 0.116864 1.106238 0.118002 11.00000 -1.50000
AFIX 0
C5 1 -0.016230 0.914719 0.254295 11.00000 0.02970 0.05686 =
0.04480 0.00804 0.01007 0.01684
AFIX 137
H5C 2 -0.072361 0.969362 0.265949 11.00000 -1.50000
H5B 2 0.031938 0.886843 0.318241 11.00000 -1.50000
H5A 2 -0.077833 0.839869 0.204584 11.00000 -1.50000
AFIX 0
C6 1 -0.019714 0.635066 0.652120 11.00000 0.01995 0.02524 =
0.02019 0.00787 0.00534 0.01081
C7 1 -0.022956 0.511746 0.685161 11.00000 0.02608 0.02488 =
0.02140 0.00794 0.01056 0.00902
C8 1 0.061631 0.438366 0.675174 11.00000 0.03123 0.02088 =
0.02196 0.00611 0.01044 0.01048
AFIX 43
H8 2 0.056381 0.359107 0.700753 11.00000 -1.20000
AFIX 0
C9 1 0.155045 0.482203 0.626957 11.00000 0.02462 0.02480 =
0.02524 0.00678 0.00898 0.01250
C10 1 0.165028 0.597703 0.589509 11.00000 0.02189 0.02500 =
0.02335 0.00472 0.01093 0.00517
AFIX 43
H10 2 0.229084 0.625979 0.556155 11.00000 -1.20000
AFIX 0
C11 1 0.080066 0.671047 0.601568 11.00000 0.02069 0.01993 =
0.02592 0.00804 0.00691 0.00720
C12 1 0.676551 0.521822 0.080041 11.00000 0.04599 0.02611 =
0.03793 0.00631 0.02594 0.01168
C13 1 0.634055 0.399824 0.112760 11.00000 0.03276 0.03081 =
0.02220 0.00658 0.01428 0.01296
C14 1 0.666700 0.292044 0.085789 11.00000 0.03198 0.02872 =
0.02132 0.00815 0.01086 0.00949
AFIX 43
H14 2 0.636851 0.214241 0.109585 11.00000 -1.20000
AFIX 0
C15 1 0.744176 0.299113 0.023067 11.00000 0.03696 0.02758 =
0.02140 0.00637 0.01413 0.01385
C16 1 0.790757 0.412037 -0.010891 11.00000 0.03962 0.03236 =
0.02313 0.00473 0.01800 0.01176
AFIX 43
H16 2 0.844751 0.415206 -0.052997 11.00000 -1.20000
AFIX 0
C17 1 0.758435 0.519261 0.016661 11.00000 0.04240 0.02172 =
0.02765 0.00302 0.02010 0.00602
HKLF 4
REM I SAN-TSCCDCL2PA-1_A.RES IN P-1
REM wR2 = 0.0952, GooF = S = 1.019, Restrained GooF = 1.021 for all data
REM R1 = 0.0371 for 5028 Fo > 4sig(Fo) and 0.0421 for all 5601 data
REM 478 parameters refined using 1 restraints
END
WGHT 0.0524 0.0000
REM Instructions for potential hydrogen bonds
HTAB N1 O12_$2
HTAB N1 O9
HTAB N1 O15
HTAB N2 O9
HTAB N2 O10
HTAB N3 O5_$3
HTAB N3 O6_$3
HTAB N3 O3_$4
HTAB N4 O11A_$3
HTAB N4 O2_$5
HTAB N4 O3_$5
HTAB N5 O2_$5
HTAB N5 O8_$5
HTAB N6 O1_$1
HTAB N6 O7_$1
HTAB N6 O5_$3
HTAB C5 O8_$6
HTAB C10 S2
HTAB C14 S1_$7
HTAB C16 O4_$8
REM Highest difference peak 0.906, deepest hole -0.621, 1-sigma level 0.099
Q1 1 0.5414 0.9214 0.4541 11.00000 0.05 0.91
Q2 1 0.4776 0.9841 0.3270 11.00000 0.05 0.80
Q3 1 0.4242 0.9035 0.3097 11.00000 0.05 0.78
Q4 1 0.4603 0.9578 0.3123 11.00000 0.05 0.77
Q5 1 0.5077 0.8738 0.4239 11.00000 0.05 0.75
Q6 1 0.4320 0.2625 0.1263 11.00000 0.05 0.71
Q7 1 0.4797 0.8747 0.4980 11.00000 0.05 0.57
Q8 1 0.5130 1.0023 0.2620 11.00000 0.05 0.52
Q9 1 0.5191 0.8599 0.6072 11.00000 0.05 0.50
Q10 1 0.4195 0.8234 0.4517 11.00000 0.05 0.47
Q11 1 0.4349 0.8527 0.2406 11.00000 0.05 0.46
Q12 1 0.3741 0.7531 0.3806 11.00000 0.05 0.45
Q13 1 0.5000 1.0000 0.5000 10.50000 0.05 0.43
Q14 1 0.7827 0.1029 0.0744 11.00000 0.05 0.43
Q15 1 0.5537 1.0064 0.5136 11.00000 0.05 0.42
Q16 1 0.5445 0.8161 0.5682 11.00000 0.05 0.41
Q17 1 0.3754 0.8820 0.1939 11.00000 0.05 0.40
Q18 1 0.6248 0.9989 0.5584 11.00000 0.05 0.40
Q19 1 0.7443 0.7059 -0.0337 11.00000 0.05 0.39
Q20 1 0.7979 0.6184 -0.1113 11.00000 0.05 0.39
Q21 1 0.8392 0.7135 0.0477 11.00000 0.05 0.38
Q22 1 0.2761 1.0242 0.3574 11.00000 0.05 0.37
Q23 1 0.3600 0.9841 0.4166 11.00000 0.05 0.36
Q24 1 0.3411 0.9594 0.3956 11.00000 0.05 0.36
Q25 1 0.6793 0.6096 0.1367 11.00000 0.05 0.36
Q26 1 0.6400 1.0205 0.3248 11.00000 0.05 0.35
Q27 1 0.6157 0.5783 0.0595 11.00000 0.05 0.34
Q28 1 0.9212 0.6765 -0.0259 11.00000 0.05 0.34
Q29 1 0.6159 1.0945 0.3669 11.00000 0.05 0.33
Q30 1 0.6003 0.8189 0.2301 11.00000 0.05 0.33
;
_shelx_res_checksum 86508
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 0.49782(2) 0.92980(2) 0.37745(2) 0.02499(9) Uani d 1 . .
S S2 0.45606(8) 0.81886(7) 0.52909(6) 0.02237(16) Uani d 1 . .
S S1 0.57145(10) 1.00687(8) 0.23246(7) 0.03156(19) Uani d 1 . .
O O1 0.2648(3) 0.9168(2) 0.31788(19) 0.0308(5) Uani d 1 . .
O O2 -0.0937(3) 0.7022(2) 0.6663(2) 0.0303(5) Uani d 1 . .
O O3 -0.2412(3) 0.4763(3) 0.6984(3) 0.0508(8) Uani d 1 . .
O O4 -0.0935(4) 0.3885(3) 0.7959(3) 0.0495(8) Uani d 1 . .
O O5 0.2133(3) 0.2920(3) 0.6310(2) 0.0401(6) Uani d 1 . .
O O6 0.3335(3) 0.4463(3) 0.5799(3) 0.0427(7) Uani d 1 . .
O O7 0.1430(3) 0.7964(2) 0.4898(2) 0.0334(6) Uani d 1 . .
O O8 0.0435(4) 0.8716(3) 0.5807(3) 0.0474(8) Uani d 1 . .
O O9 0.6470(5) 0.6190(3) 0.1049(4) 0.0795(15) Uani d 1 . .
O O10 0.4996(3) 0.4696(3) 0.1922(3) 0.0463(7) Uani d 1 . .
O O11A 0.5513(4) 0.2969(3) 0.2271(3) 0.0455(9) Uani d 0.85 A 1
O O11B 0.4768(19) 0.262(2) 0.1674(14) 0.0455(9) Uani d 0.15 A 2
O O12 0.7272(4) 0.0845(3) 0.0154(3) 0.0470(7) Uani d 1 . .
O O13 0.8366(5) 0.1917(3) -0.0681(3) 0.0688(12) Uani d 1 . .
O O14 0.8799(5) 0.6291(3) -0.0750(4) 0.0791(15) Uani d 1 . .
O O15 0.7789(5) 0.7313(3) -0.0066(4) 0.0820(16) Uani d 1 . .
N N1 0.6282(3) 0.8649(3) 0.1059(2) 0.0290(6) Uani d 1 . .
H H1AN 0.658(4) 0.937(4) 0.087(3) 0.026(10) Uiso d 1 . .
H H1BN 0.639(5) 0.801(4) 0.083(4) 0.034(12) Uiso d 1 . .
N N2 0.5270(3) 0.7499(3) 0.2023(2) 0.0271(6) Uani d 1 . .
H H2N 0.539(4) 0.673(4) 0.178(3) 0.032(11) Uiso d 1 . .
N N3 0.4735(4) 0.7328(3) 0.2812(2) 0.0315(6) Uani d 1 . .
H H3AN 0.520(6) 0.695(5) 0.330(4) 0.053(15) Uiso d 1 . .
H H3BN 0.375(6) 0.693(5) 0.253(5) 0.067(17) Uiso d 1 . .
N N4 0.6257(4) 0.6970(3) 0.6412(3) 0.0371(8) Uani d 1 . .
H H4AN 0.567(5) 0.671(4) 0.663(3) 0.028(11) Uiso d 1 . .
H H4BN 0.694(5) 0.673(4) 0.661(4) 0.041(13) Uiso d 1 . .
N N5 0.7261(3) 0.8318(3) 0.5551(2) 0.0222(5) Uani d 1 . .
H H5N 0.809(5) 0.805(4) 0.585(4) 0.037(12) Uiso d 1 . .
N N6 0.7277(3) 0.9252(3) 0.4900(2) 0.0266(6) Uani d 1 . .
H H6AN 0.762(4) 0.998(4) 0.526(3) 0.023(10) Uiso d 1 . .
H H6BN 0.787(6) 0.912(5) 0.456(4) 0.057(15) Uiso d 1 . .
N N7 0.0868(3) 0.9859(3) 0.2160(2) 0.0331(7) Uani d 1 . .
N N10 -0.1256(4) 0.4557(3) 0.7304(3) 0.0328(7) Uani d 1 . .
N N11 0.2397(3) 0.4025(3) 0.6116(2) 0.0288(6) Uani d 1 . .
N N12 0.0900(3) 0.7869(3) 0.5553(2) 0.0261(6) Uani d 1 . .
N N13 0.5526(3) 0.3869(3) 0.1780(2) 0.0335(7) Uani d 1 . .
N N14 0.7719(4) 0.1851(3) -0.0113(2) 0.0335(7) Uani d 1 . .
N N15 0.8085(4) 0.6347(3) -0.0242(3) 0.0396(8) Uani d 1 . .
C C2 0.6139(3) 0.7811(3) 0.5782(2) 0.0230(6) Uani d 1 . .
C C1 0.5757(3) 0.8647(3) 0.1789(2) 0.0231(6) Uani d 1 . .
C C3 0.2170(4) 0.9789(3) 0.2489(3) 0.0299(7) Uani d 1 . .
H H3 0.278573 1.023812 0.218513 0.036 Uiso calc 1 . .
C C4 0.0378(6) 1.0605(5) 0.1359(3) 0.0553(13) Uani d 1 . .
H H4C -0.002629 1.122138 0.159607 0.083 Uiso calc 1 . .
H H4B -0.033805 1.003453 0.076192 0.083 Uiso calc 1 . .
H H4A 0.116864 1.106238 0.118002 0.083 Uiso calc 1 . .
C C5 -0.0162(4) 0.9147(4) 0.2543(3) 0.0438(10) Uani d 1 . .
H H5C -0.072361 0.969362 0.265949 0.066 Uiso calc 1 . .
H H5B 0.031938 0.886843 0.318241 0.066 Uiso calc 1 . .
H H5A -0.077833 0.839869 0.204584 0.066 Uiso calc 1 . .
C C6 -0.0197(3) 0.6351(3) 0.6521(2) 0.0213(6) Uani d 1 . .
C C7 -0.0230(3) 0.5117(3) 0.6852(2) 0.0231(6) Uani d 1 . .
C C8 0.0616(4) 0.4384(3) 0.6752(2) 0.0237(6) Uani d 1 . .
H H8 0.056381 0.359107 0.700753 0.028 Uiso calc 1 . .
C C9 0.1550(3) 0.4822(3) 0.6270(2) 0.0237(6) Uani d 1 . .
C C10 0.1650(3) 0.5977(3) 0.5895(2) 0.0229(6) Uani d 1 . .
H H10 0.229084 0.625979 0.556155 0.027 Uiso calc 1 . .
C C11 0.0801(3) 0.6710(3) 0.6016(2) 0.0221(6) Uani d 1 . .
C C12 0.6766(4) 0.5218(3) 0.0800(3) 0.0334(8) Uani d 1 . .
C C13 0.6341(4) 0.3998(3) 0.1128(2) 0.0265(7) Uani d 1 . .
C C14 0.6667(4) 0.2920(3) 0.0858(2) 0.0266(7) Uani d 1 . .
H H14 0.636851 0.214241 0.109585 0.032 Uiso calc 1 . .
C C15 0.7442(4) 0.2991(3) 0.0231(2) 0.0267(7) Uani d 1 . .
C C16 0.7908(4) 0.4120(3) -0.0109(3) 0.0296(7) Uani d 1 . .
H H16 0.844751 0.415206 -0.052997 0.035 Uiso calc 1 . .
C C17 0.7584(4) 0.5193(3) 0.0167(3) 0.0291(7) 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 0.02764(13) 0.03138(14) 0.02463(12) 0.01650(10) 0.01366(9) 0.00976(9)
S2 0.0217(4) 0.0235(4) 0.0299(4) 0.0115(3) 0.0147(3) 0.0105(3)
S1 0.0489(5) 0.0241(4) 0.0362(4) 0.0169(4) 0.0277(4) 0.0120(3)
O1 0.0303(12) 0.0381(14) 0.0305(12) 0.0176(11) 0.0127(10) 0.0105(10)
O2 0.0305(12) 0.0322(13) 0.0422(14) 0.0192(10) 0.0216(11) 0.0180(11)
O3 0.0398(16) 0.0476(18) 0.085(2) 0.0166(13) 0.0415(17) 0.0299(16)
O4 0.081(2) 0.0456(17) 0.0540(18) 0.0340(16) 0.0493(18) 0.0331(15)
O5 0.0513(17) 0.0289(14) 0.0545(17) 0.0249(12) 0.0266(14) 0.0136(12)
O6 0.0418(16) 0.0397(16) 0.0624(19) 0.0181(13) 0.0335(15) 0.0086(13)
O7 0.0349(13) 0.0360(14) 0.0421(14) 0.0135(11) 0.0252(12) 0.0227(11)
O8 0.071(2) 0.0298(14) 0.071(2) 0.0283(14) 0.0490(18) 0.0252(14)
O9 0.144(4) 0.0351(17) 0.130(4) 0.042(2) 0.121(4) 0.033(2)
O10 0.0597(19) 0.0401(16) 0.0604(19) 0.0188(14) 0.0445(16) 0.0091(14)
O11A 0.072(3) 0.0412(19) 0.047(2) 0.0263(18) 0.0412(19) 0.0214(16)
O11B 0.072(3) 0.0412(19) 0.047(2) 0.0263(18) 0.0412(19) 0.0214(16)
O12 0.073(2) 0.0297(15) 0.0609(19) 0.0245(14) 0.0424(17) 0.0223(13)
O13 0.131(4) 0.0371(17) 0.087(3) 0.032(2) 0.093(3) 0.0160(17)
O14 0.135(4) 0.0392(18) 0.121(4) 0.029(2) 0.112(3) 0.030(2)
O15 0.152(4) 0.0304(17) 0.125(4) 0.036(2) 0.117(4) 0.029(2)
N1 0.0399(17) 0.0256(16) 0.0333(15) 0.0129(13) 0.0244(13) 0.0086(13)
N2 0.0352(15) 0.0225(14) 0.0309(14) 0.0085(12) 0.0205(12) 0.0057(11)
N3 0.0389(17) 0.0323(16) 0.0347(16) 0.0104(14) 0.0262(14) 0.0106(13)
N4 0.0345(17) 0.048(2) 0.055(2) 0.0279(16) 0.0330(16) 0.0379(17)
N5 0.0242(13) 0.0223(14) 0.0288(13) 0.0121(11) 0.0152(11) 0.0109(11)
N6 0.0279(14) 0.0244(15) 0.0345(15) 0.0108(12) 0.0164(12) 0.0135(13)
N7 0.0381(16) 0.0392(17) 0.0243(14) 0.0219(14) 0.0063(12) 0.0053(12)
N10 0.0448(18) 0.0251(15) 0.0411(17) 0.0130(13) 0.0280(15) 0.0112(13)
N11 0.0319(15) 0.0295(16) 0.0304(14) 0.0159(12) 0.0132(12) 0.0041(12)
N12 0.0247(13) 0.0223(14) 0.0340(14) 0.0074(11) 0.0122(12) 0.0106(11)
N13 0.0428(18) 0.0334(17) 0.0384(16) 0.0170(14) 0.0265(14) 0.0142(13)
N14 0.0502(19) 0.0289(16) 0.0320(15) 0.0174(14) 0.0226(14) 0.0097(12)
N15 0.059(2) 0.0261(16) 0.0455(18) 0.0097(15) 0.0352(17) 0.0063(14)
C2 0.0263(16) 0.0221(16) 0.0288(15) 0.0137(13) 0.0147(13) 0.0077(12)
C1 0.0221(15) 0.0248(16) 0.0250(15) 0.0096(12) 0.0093(12) 0.0073(12)
C3 0.0370(19) 0.0331(19) 0.0243(15) 0.0142(15) 0.0136(14) 0.0044(13)
C4 0.073(3) 0.062(3) 0.034(2) 0.040(3) 0.007(2) 0.015(2)
C5 0.0297(19) 0.057(3) 0.045(2) 0.0168(18) 0.0101(17) 0.0080(19)
C6 0.0199(14) 0.0252(16) 0.0202(13) 0.0108(12) 0.0053(11) 0.0079(12)
C7 0.0261(16) 0.0249(16) 0.0214(14) 0.0090(13) 0.0106(12) 0.0079(12)
C8 0.0312(16) 0.0209(16) 0.0220(14) 0.0105(13) 0.0104(13) 0.0061(12)
C9 0.0246(15) 0.0248(16) 0.0252(15) 0.0125(13) 0.0090(13) 0.0068(12)
C10 0.0219(14) 0.0250(16) 0.0233(14) 0.0052(12) 0.0109(12) 0.0047(12)
C11 0.0207(14) 0.0199(15) 0.0259(15) 0.0072(12) 0.0069(12) 0.0080(12)
C12 0.046(2) 0.0261(18) 0.0379(19) 0.0117(15) 0.0259(17) 0.0063(14)
C13 0.0328(17) 0.0308(18) 0.0222(15) 0.0130(14) 0.0143(13) 0.0066(13)
C14 0.0320(17) 0.0287(17) 0.0213(14) 0.0095(14) 0.0109(13) 0.0081(12)
C15 0.0370(18) 0.0276(17) 0.0214(14) 0.0138(14) 0.0141(13) 0.0064(12)
C16 0.0396(19) 0.0324(19) 0.0231(15) 0.0118(15) 0.0180(14) 0.0047(13)
C17 0.0424(19) 0.0217(16) 0.0277(16) 0.0060(14) 0.0201(15) 0.0030(13)
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'
S S 0.3331 0.5567 '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 Cd1 N3 . . 95.40(11) ?
O1 Cd1 N6 . . 160.89(9) ?
N3 Cd1 N6 . . 90.03(12) ?
O1 Cd1 S1 . . 102.28(7) ?
N3 Cd1 S1 . . 77.96(7) ?
N6 Cd1 S1 . . 96.77(7) ?
O1 Cd1 S2 . . 86.86(6) ?
N3 Cd1 S2 . . 93.55(7) ?
N6 Cd1 S2 . . 74.50(7) ?
S1 Cd1 S2 . . 167.97(3) ?
O1 Cd1 S2 . 2_676 87.19(7) ?
N3 Cd1 S2 . 2_676 171.43(7) ?
N6 Cd1 S2 . 2_676 90.14(8) ?
S1 Cd1 S2 . 2_676 93.51(3) ?
S2 Cd1 S2 . 2_676 94.75(2) ?
C2 S2 Cd1 . . 98.61(11) ?
C2 S2 Cd1 . 2_676 106.39(11) ?
Cd1 S2 Cd1 . 2_676 85.25(2) ?
C1 S1 Cd1 . . 98.99(11) ?
C3 O1 Cd1 . . 119.9(2) ?
C1 N1 H1AN . . 118(3) ?
C1 N1 H1BN . . 121(3) ?
H1AN N1 H1BN . . 120(4) ?
C1 N2 N3 . . 123.0(3) ?
C1 N2 H2N . . 125(3) ?
N3 N2 H2N . . 111(3) ?
N2 N3 Cd1 . . 113.3(2) ?
N2 N3 H3AN . . 114(3) ?
Cd1 N3 H3AN . . 101(3) ?
N2 N3 H3BN . . 110(4) ?
Cd1 N3 H3BN . . 105(3) ?
H3AN N3 H3BN . . 113(5) ?
C2 N4 H4AN . . 121(3) ?
C2 N4 H4BN . . 122(4) ?
H4AN N4 H4BN . . 117(5) ?
C2 N5 N6 . . 122.3(3) ?
C2 N5 H5N . . 119(3) ?
N6 N5 H5N . . 119(3) ?
N5 N6 Cd1 . . 114.5(2) ?
N5 N6 H6AN . . 108(3) ?
Cd1 N6 H6AN . . 104(3) ?
N5 N6 H6BN . . 106(3) ?
Cd1 N6 H6BN . . 114(3) ?
H6AN N6 H6BN . . 110(4) ?
C3 N7 C5 . . 121.6(3) ?
C3 N7 C4 . . 121.4(4) ?
C5 N7 C4 . . 117.0(4) ?
O4 N10 O3 . . 123.5(3) ?
O4 N10 C7 . . 118.5(3) ?
O3 N10 C7 . . 118.0(3) ?
O6 N11 O5 . . 122.8(3) ?
O6 N11 C9 . . 119.2(3) ?
O5 N11 C9 . . 117.9(3) ?
O7 N12 O8 . . 121.9(3) ?
O7 N12 C11 . . 118.1(3) ?
O8 N12 C11 . . 119.9(3) ?
O10 N13 O11A . . 120.5(3) ?
O10 N13 O11B . . 117.9(8) ?
O10 N13 C13 . . 120.9(3) ?
O11A N13 C13 . . 118.2(3) ?
O11B N13 C13 . . 110.4(9) ?
O13 N14 O12 . . 121.7(3) ?
O13 N14 C15 . . 119.0(3) ?
O12 N14 C15 . . 119.3(3) ?
O15 N15 O14 . . 122.1(3) ?
O15 N15 C17 . . 120.0(3) ?
O14 N15 C17 . . 117.9(3) ?
N4 C2 N5 . . 116.9(3) ?
N4 C2 S2 . . 119.1(3) ?
N5 C2 S2 . . 124.0(2) ?
N1 C1 N2 . . 115.6(3) ?
N1 C1 S1 . . 118.8(3) ?
N2 C1 S1 . . 125.6(3) ?
O1 C3 N7 . . 124.1(3) ?
O1 C3 H3 . . 118.0 ?
N7 C3 H3 . . 118.0 ?
N7 C4 H4C . . 109.5 ?
N7 C4 H4B . . 109.5 ?
H4C C4 H4B . . 109.5 ?
N7 C4 H4A . . 109.5 ?
H4C C4 H4A . . 109.5 ?
H4B C4 H4A . . 109.5 ?
N7 C5 H5C . . 109.5 ?
N7 C5 H5B . . 109.5 ?
H5C C5 H5B . . 109.5 ?
N7 C5 H5A . . 109.5 ?
H5C C5 H5A . . 109.5 ?
H5B C5 H5A . . 109.5 ?
O2 C6 C7 . . 123.4(3) ?
O2 C6 C11 . . 124.6(3) ?
C7 C6 C11 . . 111.9(3) ?
C8 C7 C6 . . 124.9(3) ?
C8 C7 N10 . . 115.6(3) ?
C6 C7 N10 . . 119.4(3) ?
C7 C8 C9 . . 118.6(3) ?
C7 C8 H8 . . 120.7 ?
C9 C8 H8 . . 120.7 ?
C10 C9 C8 . . 121.7(3) ?
C10 C9 N11 . . 119.2(3) ?
C8 C9 N11 . . 119.0(3) ?
C11 C10 C9 . . 118.8(3) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C10 C11 N12 . . 115.8(3) ?
C10 C11 C6 . . 124.0(3) ?
N12 C11 C6 . . 120.2(3) ?
O9 C12 C17 . . 123.5(3) ?
O9 C12 C13 . . 123.5(3) ?
C17 C12 C13 . . 113.0(3) ?
C14 C13 C12 . . 123.8(3) ?
C14 C13 N13 . . 116.4(3) ?
C12 C13 N13 . . 119.9(3) ?
C13 C14 C15 . . 118.7(3) ?
C13 C14 H14 . . 120.7 ?
C15 C14 H14 . . 120.7 ?
C16 C15 C14 . . 121.5(3) ?
C16 C15 N14 . . 118.9(3) ?
C14 C15 N14 . . 119.5(3) ?
C17 C16 C15 . . 119.5(3) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C16 C17 C12 . . 123.5(3) ?
C16 C17 N15 . . 116.4(3) ?
C12 C17 N15 . . 120.1(3) ?
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 O1 . 2.275(2) ?
Cd1 N3 . 2.398(3) ?
Cd1 N6 . 2.421(3) ?
Cd1 S1 . 2.5402(9) ?
Cd1 S2 . 2.6271(8) ?
Cd1 S2 2_676 2.8406(8) ?
S2 C2 . 1.731(3) ?
S1 C1 . 1.711(3) ?
O1 C3 . 1.250(4) ?
O2 C6 . 1.247(4) ?
O3 N10 . 1.228(5) ?
O4 N10 . 1.219(4) ?
O5 N11 . 1.236(4) ?
O6 N11 . 1.223(4) ?
O7 N12 . 1.230(4) ?
O8 N12 . 1.237(4) ?
O9 C12 . 1.242(5) ?
O10 N13 . 1.213(4) ?
O11A N13 . 1.230(5) ?
O11B N13 . 1.37(2) ?
O12 N14 . 1.216(4) ?
O13 N14 . 1.212(4) ?
O14 N15 . 1.212(5) ?
O15 N15 . 1.207(5) ?
N1 C1 . 1.326(4) ?
N1 H1AN . 0.86(4) ?
N1 H1BN . 0.81(5) ?
N2 C1 . 1.336(4) ?
N2 N3 . 1.414(4) ?
N2 H2N . 0.94(4) ?
N3 H3AN . 0.89(6) ?
N3 H3BN . 0.96(6) ?
N4 C2 . 1.310(4) ?
N4 H4AN . 0.78(5) ?
N4 H4BN . 0.80(5) ?
N5 C2 . 1.331(4) ?
N5 N6 . 1.407(4) ?
N5 H5N . 0.95(5) ?
N6 H6AN . 0.85(4) ?
N6 H6BN . 0.94(5) ?
N7 C3 . 1.314(5) ?
N7 C5 . 1.451(5) ?
N7 C4 . 1.453(5) ?
N10 C7 . 1.462(4) ?
N11 C9 . 1.446(4) ?
N12 C11 . 1.449(4) ?
N13 C13 . 1.449(4) ?
N14 C15 . 1.444(4) ?
N15 C17 . 1.467(5) ?
C3 H3 . 0.9500 ?
C4 H4C . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4A . 0.9800 ?
C5 H5C . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5A . 0.9800 ?
C6 C7 . 1.442(4) ?
C6 C11 . 1.452(5) ?
C7 C8 . 1.370(5) ?
C8 C9 . 1.386(5) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.385(5) ?
C10 C11 . 1.382(4) ?
C10 H10 . 0.9500 ?
C12 C17 . 1.444(5) ?
C12 C13 . 1.448(5) ?
C13 C14 . 1.374(5) ?
C14 C15 . 1.389(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.383(5) ?
C16 C17 . 1.370(5) ?
C16 H16 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1AN O12 1_565 0.86(4) 2.06(4) 2.908(4) 168(4) yes
N1 H1BN O9 . 0.81(5) 2.04(5) 2.737(4) 145(4) yes
N1 H1BN O15 . 0.81(5) 2.46(5) 3.130(4) 141(4) yes
N2 H2N O9 . 0.94(4) 1.94(4) 2.721(4) 139(4) yes
N2 H2N O10 . 0.94(4) 2.19(4) 2.992(4) 142(4) yes
N3 H3AN O6 2_666 0.89(6) 2.53(6) 3.379(5) 161(5) yes
N3 H3BN O3 2_566 0.96(6) 2.32(6) 3.018(4) 130(5) yes
N4 H4AN O11A 2_666 0.78(5) 2.36(5) 3.060(5) 149(4) yes
N4 H4BN O2 1_655 0.80(5) 2.15(5) 2.842(4) 145(5) yes
N4 H4BN O3 1_655 0.80(5) 2.43(5) 3.079(4) 139(4) yes
N5 H5N O2 1_655 0.95(5) 1.88(5) 2.753(4) 151(4) yes
N5 H5N O8 1_655 0.95(5) 2.42(4) 3.156(4) 134(3) yes
N6 H6AN O1 2_676 0.85(4) 2.48(4) 3.116(4) 132(3) yes
N6 H6AN O7 2_676 0.85(4) 2.27(4) 2.966(4) 139(4) yes
N6 H6BN O5 2_666 0.94(5) 2.49(5) 3.160(4) 129(4) yes
C5 H5C O8 2_576 0.98 2.60 3.351(5) 134 yes
C16 H16 O4 1_654 0.95 2.46 3.374(4) 161 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
C1 N2 N3 Cd1 . . . . -5.1(4) ?
C2 N5 N6 Cd1 . . . . -21.7(4) ?
N6 N5 C2 N4 . . . . -178.6(3) ?
N6 N5 C2 S2 . . . . 2.1(5) ?
Cd1 S2 C2 N4 . . . . -163.7(3) ?
Cd1 S2 C2 N4 2_676 . . . 108.7(3) ?
Cd1 S2 C2 N5 . . . . 15.6(3) ?
Cd1 S2 C2 N5 2_676 . . . -72.0(3) ?
N3 N2 C1 N1 . . . . 177.0(3) ?
N3 N2 C1 S1 . . . . -4.6(5) ?
Cd1 S1 C1 N1 . . . . -171.4(3) ?
Cd1 S1 C1 N2 . . . . 10.4(3) ?
Cd1 O1 C3 N7 . . . . -173.9(3) ?
C5 N7 C3 O1 . . . . -3.4(6) ?
C4 N7 C3 O1 . . . . 179.6(4) ?
O2 C6 C7 C8 . . . . -176.7(3) ?
C11 C6 C7 C8 . . . . 2.9(5) ?
O2 C6 C7 N10 . . . . 5.3(5) ?
C11 C6 C7 N10 . . . . -175.1(3) ?
O4 N10 C7 C8 . . . . 34.2(5) ?
O3 N10 C7 C8 . . . . -144.0(3) ?
O4 N10 C7 C6 . . . . -147.5(3) ?
O3 N10 C7 C6 . . . . 34.2(5) ?
C6 C7 C8 C9 . . . . -2.2(5) ?
N10 C7 C8 C9 . . . . 175.9(3) ?
C7 C8 C9 C10 . . . . 0.3(5) ?
C7 C8 C9 N11 . . . . -176.9(3) ?
O6 N11 C9 C10 . . . . 11.0(5) ?
O5 N11 C9 C10 . . . . -168.7(3) ?
O6 N11 C9 C8 . . . . -171.6(3) ?
O5 N11 C9 C8 . . . . 8.6(5) ?
C8 C9 C10 C11 . . . . 0.5(5) ?
N11 C9 C10 C11 . . . . 177.8(3) ?
C9 C10 C11 N12 . . . . -176.5(3) ?
C9 C10 C11 C6 . . . . 0.4(5) ?
O7 N12 C11 C10 . . . . 17.6(4) ?
O8 N12 C11 C10 . . . . -163.8(3) ?
O7 N12 C11 C6 . . . . -159.4(3) ?
O8 N12 C11 C6 . . . . 19.2(5) ?
O2 C6 C11 C10 . . . . 177.6(3) ?
C7 C6 C11 C10 . . . . -2.0(5) ?
O2 C6 C11 N12 . . . . -5.7(5) ?
C7 C6 C11 N12 . . . . 174.8(3) ?
O9 C12 C13 C14 . . . . -179.8(5) ?
C17 C12 C13 C14 . . . . -0.6(5) ?
O9 C12 C13 N13 . . . . 0.0(7) ?
C17 C12 C13 N13 . . . . 179.2(3) ?
O10 N13 C13 C14 . . . . -167.9(4) ?
O11A N13 C13 C14 . . . . 19.9(5) ?
O11B N13 C13 C14 . . . . -24.5(8) ?
O10 N13 C13 C12 . . . . 12.3(6) ?
O11A N13 C13 C12 . . . . -159.9(4) ?
O11B N13 C13 C12 . . . . 155.7(8) ?
C12 C13 C14 C15 . . . . -0.4(5) ?
N13 C13 C14 C15 . . . . 179.8(3) ?
C13 C14 C15 C16 . . . . 1.2(5) ?
C13 C14 C15 N14 . . . . -176.1(3) ?
O13 N14 C15 C16 . . . . 0.8(6) ?
O12 N14 C15 C16 . . . . -177.5(4) ?
O13 N14 C15 C14 . . . . 178.2(4) ?
O12 N14 C15 C14 . . . . -0.2(5) ?
C14 C15 C16 C17 . . . . -0.9(5) ?
N14 C15 C16 C17 . . . . 176.4(3) ?
C15 C16 C17 C12 . . . . -0.2(6) ?
C15 C16 C17 N15 . . . . -178.6(3) ?
O9 C12 C17 C16 . . . . -179.9(5) ?
C13 C12 C17 C16 . . . . 0.9(6) ?
O9 C12 C17 N15 . . . . -1.6(7) ?
C13 C12 C17 N15 . . . . 179.2(3) ?
O15 N15 C17 C16 . . . . 176.9(5) ?
O14 N15 C17 C16 . . . . -3.4(6) ?
O15 N15 C17 C12 . . . . -1.5(6) ?
O14 N15 C17 C12 . . . . 178.2(5) ?