#------------------------------------------------------------------------------
#$Date: 2023-12-01 04:12:16 +0100 (Fri, 01 Dec 2023) $
#$Revision: 287922 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022957.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_2022957
loop_
_publ_author_name
'Suyunov, Jabbor'
'Torambetov, Batirbay'
'Turaev, Khayit'
'Kadirova, Shakhnoza'
'Alimnazarov, Bekmurod'
'Ashurov, Jamshid'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium
complex of naphthalene-1,5-disulfonate and o-phenylenediamine
;
_journal_coeditor_code DJ2067
_journal_issue 12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1190
_journal_page_last 1193
_journal_paper_doi 10.1107/S2056989023010125
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '[Cd (C6 H8 N2)4] (C10 H6 O6 S2)'
_chemical_formula_moiety 'C24 H32 Cd N8 2+, C10 H6 O6 S2 2-'
_chemical_formula_sum 'C34 H38 Cd N8 O6 S2'
_chemical_formula_weight 831.24
_chemical_name_systematic
'Bis(benzene-1,2-diamine-\k^2^N,N')bis(benzene-1,2-diamine-\kN)cadmium(II) naphthalene-1,5-disulfonate'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha 90
_cell_angle_beta 103.8580(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 23.5743(2)
_cell_length_b 7.72860(10)
_cell_length_c 19.7260(2)
_cell_measurement_reflns_used 13387
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 71.2930
_cell_measurement_theta_min 3.8510
_cell_volume 3489.39(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.89a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0298
_diffrn_reflns_av_unetI/netI 0.0201
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 16542
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.426
_diffrn_reflns_theta_min 3.863
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 6.618
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.69753
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.582
_exptl_crystal_description block
_exptl_crystal_F_000 1704
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.26
_exptl_crystal_size_min 0.2
_refine_diff_density_max 0.293
_refine_diff_density_min -0.506
_refine_ls_extinction_coef 0.00060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.040
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 264
_refine_ls_number_reflns 3390
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.040
_refine_ls_R_factor_all 0.0230
_refine_ls_R_factor_gt 0.0225
_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^)+(0.0374P)^2^+1.6331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0602
_refine_ls_wR_factor_ref 0.0605
_reflns_number_gt 3298
_reflns_number_total 3390
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file dj2067sup1.cif
_cod_data_source_block I
_cod_database_code 2022957
_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 0.241
_shelx_estimated_absorpt_t_max 0.351
_shelx_hkl_file
;
-23 -5 8 103.05 6.60
-23 -5 9 32.00 3.57
-23 -5 10 251.26 10.57
-23 -5 11 2.64 1.18
-22 -4 10 2.54 1.69
-22 -4 11 217.14 11.38
-22 -4 12 126.94 8.26
-22 -4 13 78.12 6.15
-22 -4 14 42.95 4.24
-22 -4 15 68.78 5.07
-22 -6 6 2.82 1.37
-22 -6 7 115.39 6.51
-21 -5 2 102.97 7.80
-21 -5 3 107.40 8.14
-21 -5 4 204.18 11.53
-21 -5 5 37.50 4.92
-21 -5 6 169.52 10.41
-21 -5 7 34.94 4.67
-21 -5 8 383.72 16.44
-21 -5 9 54.84 5.65
-21 -5 10 381.61 15.90
-21 -5 11 2.96 1.98
-21 -5 12 153.95 8.68
-21 -5 13 69.29 5.47
-21 -5 14 21.59 2.82
-20 -4 4 31.64 5.01
-20 -4 5 342.79 16.97
-20 -4 6 25.66 4.65
-20 -4 7 463.21 20.38
-20 -4 8 48.03 6.05
-20 -4 9 125.68 9.61
-20 -6 -3 123.40 7.34
-20 -6 3 97.58 7.30
-20 -6 4 4.74 2.03
-20 -6 5 204.56 10.96
-20 -6 6 3.09 1.75
-20 -6 7 265.13 12.50
-20 -6 8 44.91 4.74
-20 -6 9 126.66 7.84
-20 -6 10 132.22 7.75
-20 -6 11 39.83 3.99
-20 -6 12 5.49 1.61
-19 1 -13 9.73 1.90
-19 -1 -13 7.02 1.67
-19 -1 -12 0.30 1.15
-19 1 -12 1.81 1.40
-19 1 -11 85.03 6.43
-19 -1 -11 89.57 6.55
-19 -1 -10 -0.39 1.32
-19 -3 -12 29.37 2.87
-19 -5 0 233.09 13.35
-19 -5 1 6.00 2.67
-19 -5 2 205.16 12.64
-19 -5 3 25.65 4.53
-19 -5 4 451.78 20.10
-19 -5 5 169.49 11.48
-19 -5 6 87.38 8.09
-19 -5 7 69.91 7.21
-19 -5 8 257.76 14.20
-19 -5 9 6.23 2.66
-19 -5 10 307.78 15.27
-19 -5 11 48.88 5.75
-19 -5 12 290.15 14.10
-19 -5 13 7.76 2.40
-19 -5 14 95.77 7.03
-19 -5 15 54.06 4.90
-19 -5 16 105.56 6.37
-19 -7 6 40.16 3.88
-19 -7 7 168.59 8.04
-18 0 -14 178.06 8.45
-18 0 -13 0.32 1.28
-18 0 -12 327.38 14.18
-18 0 -11 3.81 2.07
-18 0 -10 516.83 20.28
-18 0 -9 0.96 1.99
-18 2 -14 50.27 3.88
-18 2 -13 20.54 2.95
-18 -2 -12 288.72 12.65
-18 2 -12 316.36 13.16
-18 2 -11 67.87 6.10
-18 -2 -11 68.01 5.94
-18 -2 -10 72.18 6.37
-18 2 -10 64.40 6.22
-18 -2 -9 100.38 7.82
-18 -4 -11 105.74 6.02
-18 -4 -10 17.85 2.65
-18 -4 -9 98.33 6.66
-18 -4 -1 289.25 15.80
-18 -4 0 1.20 1.92
-18 -4 1 448.26 20.65
-18 -4 2 61.01 7.16
-18 -4 3 374.83 18.45
-18 -4 4 10.31 3.44
-18 -4 5 279.92 15.75
-18 -4 6 104.40 9.37
-18 -6 -6 28.31 3.68
-18 -6 -5 160.61 9.39
-18 -6 1 98.36 8.18
-18 -6 2 257.90 13.86
-18 -6 3 115.73 9.02
-18 -6 4 54.67 6.21
-18 -6 5 373.07 17.14
-18 -6 6 2.46 1.82
-18 -6 7 268.68 13.78
-18 -6 8 5.52 2.26
-18 -6 9 254.55 12.87
-18 -6 10 85.87 6.97
-18 -6 11 66.01 5.84
-18 -6 12 61.05 5.32
-18 -6 13 131.70 7.56
-18 -6 14 6.10 1.68
-17 1 -15 217.46 9.37
-17 -1 -15 219.15 9.36
-17 1 -14 0.94 1.29
-17 -1 -14 0.93 1.28
-17 -1 -13 52.23 5.17
-17 1 -13 56.57 5.48
-17 -1 -12 20.74 3.55
-17 1 -12 14.98 3.41
-17 1 -11 28.71 4.59
-17 -1 -11 26.00 4.10
-17 -1 -10 5.92 2.36
-17 1 -10 1.50 2.27
-17 1 -9 150.06 10.37
-17 -1 -9 142.51 10.03
-17 -1 -8 27.19 4.42
-17 3 -14 93.33 5.51
-17 3 -13 14.22 2.61
-17 3 -12 31.63 4.05
-17 3 -11 7.89 2.61
-17 3 -10 114.34 8.43
-17 -3 -10 116.86 8.22
-17 3 -9 119.54 8.83
-17 -3 -9 118.81 8.62
-17 -3 -8 324.98 15.42
-17 -3 3 460.81 20.46
-17 -3 4 209.10 12.99
-17 -3 5 12.66 3.27
-17 -3 6 425.82 19.69
-17 -3 7 9.37 3.07
-17 -3 8 132.11 10.30
-17 -5 -10 70.45 4.90
-17 -5 -9 0.28 0.96
-17 -5 -8 113.30 7.17
-17 -5 -8 135.90 9.12
-17 -5 -7 130.47 8.01
-17 -5 -7 140.19 9.85
-17 -5 -2 299.04 16.21
-17 -5 -1 57.10 6.96
-17 -5 0 441.93 20.56
-17 -5 1 6.26 2.92
-17 -5 2 518.94 22.81
-17 -5 3 177.42 12.38
-17 -5 4 534.39 23.20
-17 -5 5 6.23 2.83
-17 -5 6 165.52 11.92
-17 -5 7 74.24 7.81
-17 -5 8 136.66 10.60
-17 -7 -4 42.78 4.25
-17 -7 3 7.36 2.42
-17 -7 4 88.67 6.88
-17 -7 5 63.11 5.73
-17 -7 6 37.65 4.33
-17 -7 7 295.81 12.86
-17 -7 8 41.11 4.31
-17 -7 9 75.21 5.48
-17 -7 10 65.04 4.85
-16 0 -16 24.01 2.86
-16 0 -15 -0.94 1.26
-16 0 -14 55.77 5.47
-16 0 -13 0.44 1.56
-16 0 -12 340.84 16.05
-16 0 -11 1.56 2.48
-16 0 -10 366.54 17.47
-16 0 -9 -0.54 2.31
-16 0 -8 79.96 7.67
-16 0 21 -1.23 1.46
-16 0 22 81.55 5.32
-16 2 -15 21.92 3.01
-16 2 -14 18.34 3.16
-16 -2 -14 15.28 2.70
-16 -2 -13 34.15 4.40
-16 2 -13 32.59 4.55
-16 -2 -12 207.12 11.60
-16 2 -12 219.51 12.08
-16 2 -11 240.48 13.38
-16 -2 -11 267.24 13.74
-16 -2 -10 324.57 15.73
-16 2 -10 298.00 15.35
-16 -2 -9 323.19 15.87
-16 2 -9 303.20 15.62
-16 -2 -8 99.82 8.42
-16 -2 -7 202.04 12.07
-16 -2 5 623.86 23.21
-16 -2 6 434.61 18.55
-16 -2 7 190.66 11.54
-16 -2 8 1218.79 38.20
-16 -2 9 199.34 12.16
-16 -2 10 563.74 22.76
-16 -2 11 436.93 19.72
-16 -2 18 66.15 6.25
-16 -2 19 41.66 4.70
-16 -2 20 10.72 2.47
-16 -2 21 23.46 3.08
-16 -4 -13 131.47 6.88
-16 4 -13 127.71 7.11
-16 -4 -12 29.70 3.54
-16 4 -12 26.48 3.69
-16 4 -11 205.76 10.84
-16 -4 -3 599.46 25.00
-16 -4 -2 415.48 19.97
-16 -4 -1 281.34 15.94
-16 -4 0 112.02 9.62
-16 -4 1 547.73 23.42
-16 -4 2 12.26 3.94
-16 -4 3 409.69 19.83
-16 -4 4 133.01 10.59
-16 -4 17 152.44 8.81
-16 -4 18 2.13 1.49
-16 -4 19 76.41 5.23
-16 -6 -9 66.02 4.51
-16 -6 -9 77.24 5.71
-16 -6 -8 212.47 9.47
-16 -6 -8 238.59 11.60
-16 -6 -7 70.29 5.30
-16 -6 -7 82.93 6.98
-16 -6 -6 107.92 6.96
-16 -6 -6 142.42 9.68
-16 -6 0 19.91 4.31
-16 -6 1 217.68 13.38
-16 -6 2 122.26 9.94
-16 -6 3 166.97 11.63
-16 -6 4 175.02 11.94
-16 -6 5 194.05 12.54
-16 -6 6 75.12 7.65
-16 -6 7 211.71 12.92
-16 -6 8 11.25 3.19
-16 -6 9 301.73 15.18
-16 -6 10 10.19 2.80
-16 -6 11 74.72 6.85
-16 -6 12 211.27 11.36
-16 -6 13 43.13 4.68
-16 -6 14 15.19 2.76
-16 -6 15 23.89 3.04
-15 -1 -16 12.49 2.41
-15 1 -16 13.53 2.42
-15 -1 -15 277.10 12.50
-15 1 -15 267.62 12.53
-15 -1 -14 0.42 1.57
-15 1 -14 -0.86 2.10
-15 -1 -13 155.32 10.14
-15 1 -13 155.59 10.34
-15 -1 -12 168.65 11.02
-15 1 -12 170.81 11.19
-15 -1 -11 6.51 2.78
-15 1 -11 8.24 3.22
-15 -1 -10 23.21 4.37
-15 1 -10 21.25 4.50
-15 -1 -9 14.79 3.58
-15 1 -9 23.32 4.38
-15 1 -8 31.80 5.33
-15 -1 -8 37.88 5.37
-15 -1 -7 607.36 23.52
-15 -1 8 7.13 2.24
-15 -1 9 95.25 7.54
-15 -1 10 272.73 13.79
-15 -1 11 739.57 26.44
-15 -1 12 19.53 3.87
-15 -1 13 529.69 21.91
-15 -1 20 37.51 4.61
-15 -1 21 172.53 9.22
-15 -1 22 20.79 2.91
-15 3 -15 58.87 4.77
-15 3 -14 194.55 10.02
-15 3 -13 85.46 6.94
-15 -3 -12 90.23 7.33
-15 3 -12 94.42 7.81
-15 -3 -11 3.84 2.12
-15 -3 -10 122.36 9.21
-15 -3 -9 6.79 2.50
-15 -3 -8 256.94 14.08
-15 -3 -7 43.56 5.65
-15 -3 -6 230.83 12.91
-15 -3 -1 121.39 9.59
-15 -3 0 553.79 22.64
-15 -3 1 168.48 11.15
-15 -3 1 164.19 10.93
-15 -3 2 549.95 22.28
-15 -3 2 548.10 22.09
-15 -3 3 510.55 21.17
-15 -3 4 488.27 20.58
-15 -3 5 372.67 17.50
-15 -3 6 241.98 13.57
-15 -3 7 107.11 8.89
-15 -3 8 238.79 13.72
-15 -3 9 7.90 2.90
-15 -3 10 262.92 14.85
-15 -3 16 139.32 9.52
-15 -3 17 23.46 3.99
-15 -3 18 54.19 5.51
-15 -3 19 28.53 3.91
-15 -3 20 26.10 3.50
-15 -3 21 0.98 1.11
-15 -5 -12 44.10 3.87
-15 5 -12 40.61 4.07
-15 -5 -11 38.41 4.07
-15 -5 -11 40.72 4.80
-15 -5 -10 115.05 7.56
-15 -5 -10 143.10 9.64
-15 -5 -9 94.75 7.19
-15 -5 -9 112.75 9.02
-15 -5 -8 53.70 5.51
-15 -5 -8 57.39 6.89
-15 -5 -7 23.64 3.81
-15 -5 -6 190.58 11.02
-15 -5 -5 29.79 4.26
-15 -5 -3 55.24 7.20
-15 -5 -2 501.26 22.96
-15 -5 -1 243.10 14.98
-15 -5 0 400.35 19.92
-15 -5 1 73.85 8.16
-15 -5 2 216.01 14.07
-15 -5 3 217.07 14.07
-15 -5 4 287.28 16.34
-15 -5 5 22.72 4.88
-15 -5 6 452.09 21.20
-15 -5 15 0.75 1.56
-15 -5 16 63.01 5.53
-15 -5 17 75.74 5.60
-15 -5 18 136.45 7.10
-15 -7 -7 110.47 6.87
-15 -7 -6 159.05 8.95
-15 -7 -5 16.57 3.15
-15 -7 2 189.57 11.38
-15 -7 3 46.99 5.49
-15 -7 4 56.92 6.01
-15 -7 5 16.79 3.48
-15 -7 6 20.57 3.65
-15 -7 7 194.33 10.82
-15 -7 8 77.75 6.41
-15 -7 9 189.58 10.04
-14 0 -17 0.27 1.12
-14 0 -16 7.04 2.26
-14 0 -15 0.42 1.70
-14 0 -14 32.99 4.94
-14 0 -13 -0.53 2.66
-14 0 -12 220.08 13.34
-14 0 -11 -0.57 2.29
-14 0 -10 762.97 28.33
-14 0 -9 -1.65 2.12
-14 0 -8 605.76 23.71
-14 0 -7 0.99 2.11
-14 0 13 0.48 1.54
-14 0 14 822.28 28.82
-14 0 23 1.86 1.33
-14 2 -17 31.90 3.17
-14 -2 -16 70.36 5.34
-14 2 -16 64.27 5.31
-14 2 -15 57.46 5.67
-14 -2 -15 60.45 5.59
-14 -2 -14 4.37 2.04
-14 2 -14 3.14 2.40
-14 -2 -13 49.41 6.05
-14 2 -13 56.21 6.33
-14 2 -12 247.86 14.12
-14 -2 -12 277.14 14.53
-14 -2 -11 365.18 17.53
-14 -2 -10 1103.35 36.26
-14 -2 -9 297.26 15.62
-14 -2 -8 520.02 21.56
-14 -2 -7 141.70 9.95
-14 -2 -6 6.23 2.35
-14 -2 1 58.59 5.72
-14 -2 2 978.56 30.79
-14 -2 3 61.74 5.80
-14 -2 4 221.42 11.56
-14 -2 5 540.07 20.34
-14 -2 6 454.60 18.25
-14 -2 7 555.52 21.04
-14 -2 8 977.30 31.53
-14 -2 9 1147.88 35.89
-14 -2 10 1073.47 34.52
-14 -2 11 186.86 11.69
-14 -2 12 267.32 14.54
-14 -2 13 190.57 12.28
-14 -2 15 4.58 2.55
-14 -2 16 583.35 22.91
-14 -2 17 33.56 4.96
-14 -2 18 305.57 14.96
-14 -2 19 27.65 4.31
-14 -2 20 163.08 9.63
-14 -2 21 21.00 3.25
-14 -2 22 1.57 1.25
-14 -4 -15 38.06 3.42
-14 4 -15 38.15 3.64
-14 4 -14 0.31 1.49
-14 -4 -14 1.73 1.24
-14 4 -13 80.22 6.57
-14 -4 -11 220.98 13.50
-14 -4 -10 72.40 7.90
-14 -4 -9 94.20 9.27
-14 -4 -4 15.46 4.20
-14 -4 -3 390.91 17.21
-14 -4 -3 401.85 19.71
-14 -4 -2 120.80 10.08
-14 -4 -1 710.80 27.98
-14 -4 -1 708.82 27.69
-14 -4 0 412.05 20.00
-14 -4 0 438.12 20.14
-14 -4 1 376.63 18.62
-14 -4 1 381.15 18.58
-14 -4 2 72.73 7.70
-14 -4 2 70.01 7.57
-14 -4 3 468.92 21.15
-14 -4 3 490.09 21.49
-14 -4 4 1.78 1.80
-14 -4 5 186.92 12.36
-14 -4 6 5.95 2.70
-14 -4 7 460.64 20.80
-14 -4 8 228.34 13.88
-14 -4 9 283.93 15.76
-14 -4 13 165.08 10.74
-14 -4 14 24.57 4.27
-14 -4 15 168.51 10.67
-14 -4 16 40.10 5.10
-14 -4 17 105.43 7.82
-14 -4 18 63.06 5.76
-14 -4 19 44.23 4.51
-14 -4 20 4.67 1.55
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13 -5 11 1.24 1.70
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13 -5 11 1.73 1.48
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13 -5 12 34.43 4.23
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13 -5 13 23.57 3.19
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13 -5 14 169.66 7.82
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28 -2 -7 99.38 5.71
28 2 -6 52.42 3.93
28 -2 -6 53.64 4.17
28 2 -5 14.94 2.09
28 -2 -5 18.80 2.55
28 2 -4 26.62 2.69
28 -2 -4 29.05 2.99
28 2 -4 26.88 2.86
28 2 -3 119.74 6.10
0 0 0 0.00 0.00
TITL exp_421_C1_CdAs_F_autored in Cc
REM Cc (#9 in standard setting)
CELL 1.54184 23.574251 7.728573 19.726022 90.0000 103.8577 90.0000
ZERR 7.00 0.000185 0.000058 0.000166 0.0000 0.0008 0.0000
LATT -7
SYMM x,-y, z+1/2
SFAC C H N O
UNIT 77.00 70.00 7.00 7.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 12227
_shelx_res_file
;
TITL exp_421.res in C2/c
exp_421.res
created by SHELXL-2018/3 at 17:32:21 on 24-Apr-2023
REM Formula found by SHELXT: C36 N6 O6 Cd S2
CELL 1.54184 23.5743 7.7286 19.726 90 103.858 90
ZERR 4 0.0002 0.0001 0.0002 0 0.001 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cd N O S
UNIT 136 152 4 32 24 8
EQIV $1 1-X,+Y,1.5-Z
EQIV $2 +X,-1+Y,+Z
L.S. 4 0 0
PLAN 5
SIZE 0.3 0.26 0.2
HTAB N2 O2_$2
HTAB N3 O2
HTAB N3 O2_$1
HTAB N1 O1
HTAB N4 O1_$1
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.037400 1.633100
EXTI 0.000603
FVAR 0.27949
CD1 3 0.500000 0.303682 0.750000 10.50000 0.02348 0.03120 =
0.04631 0.00000 0.00697 0.00000
S1 6 0.572826 0.759398 0.640935 11.00000 0.02890 0.03891 =
0.02863 0.00811 0.00313 0.00213
O3 5 0.634337 0.759158 0.672233 11.00000 0.03050 0.07406 =
0.05027 0.02327 -0.00350 0.00271
O2 5 0.537524 0.820320 0.687671 11.00000 0.04783 0.06117 =
0.03228 0.00499 0.01526 0.00169
O1 5 0.550695 0.595154 0.609210 11.00000 0.05490 0.03228 =
0.05012 0.00886 0.00443 0.00167
N3 4 0.556879 0.542822 0.810484 11.00000 0.03117 0.03324 =
0.02833 0.00121 -0.00193 0.00071
N1 4 0.566471 0.256628 0.680885 11.00000 0.03286 0.03786 =
0.03610 -0.00093 0.00637 0.00670
N2 4 0.570341 0.087401 0.804054 11.00000 0.03494 0.03996 =
0.04579 0.00966 0.00409 -0.00002
C17 1 0.502954 0.940463 0.528144 11.00000 0.02453 0.02721 =
0.02775 0.00040 0.00698 0.00207
C7 1 0.610492 0.531390 0.864324 11.00000 0.03079 0.03188 =
0.02994 -0.00129 0.00034 0.00147
N4 4 0.558121 0.377788 0.937928 11.00000 0.04869 0.06613 =
0.04764 0.02166 0.00484 -0.00844
C15 1 0.608374 0.991071 0.557566 11.00000 0.02366 0.03910 =
0.03591 0.00264 0.00392 0.00024
AFIX 43
H15 2 0.645358 0.968869 0.585633 11.00000 -1.20000
AFIX 0
C16 1 0.560835 0.909167 0.570616 11.00000 0.02653 0.03029 =
0.02594 0.00058 0.00586 0.00307
C13 1 0.547602 1.141009 0.460090 11.00000 0.02981 0.03706 =
0.03590 0.01078 0.00910 -0.00025
AFIX 43
H13 2 0.543889 1.218105 0.423086 11.00000 -1.20000
AFIX 0
C14 1 0.601745 1.108855 0.501911 11.00000 0.02513 0.04282 =
0.04747 0.00904 0.01026 -0.00440
AFIX 43
H14 2 0.634285 1.165022 0.493536 11.00000 -1.20000
AFIX 0
C12 1 0.609841 0.450371 0.927215 11.00000 0.03841 0.03933 =
0.03509 0.00382 0.00011 0.00024
C6 1 0.624573 0.137496 0.788975 11.00000 0.02919 0.03147 =
0.04493 0.00075 0.00354 0.00425
C1 1 0.622726 0.224073 0.726705 11.00000 0.02741 0.03439 =
0.04213 -0.00384 0.00720 0.00661
C2 1 0.673547 0.286648 0.712574 11.00000 0.04043 0.05356 =
0.05800 0.00229 0.01963 0.00546
AFIX 43
H2 2 0.672048 0.345609 0.671084 11.00000 -1.20000
AFIX 0
C8 1 0.661531 0.598577 0.852783 11.00000 0.03697 0.05788 =
0.04545 0.00414 0.00964 -0.00419
AFIX 43
H8 2 0.661275 0.653233 0.810709 11.00000 -1.20000
AFIX 0
C5 1 0.678054 0.112107 0.835916 11.00000 0.03800 0.05558 =
0.05168 0.00690 -0.00219 0.00841
AFIX 43
H5 2 0.679763 0.052972 0.877417 11.00000 -1.20000
AFIX 0
C11 1 0.662472 0.437608 0.977903 11.00000 0.05115 0.06974 =
0.04040 0.01249 -0.00910 0.00329
AFIX 43
H11 2 0.663070 0.383961 1.020270 11.00000 -1.20000
AFIX 0
C3 1 0.726776 0.262052 0.759896 11.00000 0.03154 0.07208 =
0.08023 -0.00329 0.01576 -0.00027
AFIX 43
H3 2 0.760948 0.304468 0.750326 11.00000 -1.20000
AFIX 0
C4 1 0.728716 0.174214 0.821291 11.00000 0.02992 0.07202 =
0.07532 -0.00171 -0.00393 0.00780
AFIX 43
H4 2 0.764382 0.156738 0.853024 11.00000 -1.20000
AFIX 0
C9 1 0.713433 0.584763 0.903975 11.00000 0.03112 0.09347 =
0.07355 0.00211 0.00261 -0.01034
AFIX 43
H9 2 0.747926 0.630189 0.896406 11.00000 -1.20000
AFIX 0
C10 1 0.713194 0.503201 0.965909 11.00000 0.03864 0.09775 =
0.06355 0.00657 -0.01826 0.00087
AFIX 43
H10 2 0.747871 0.492453 1.000044 11.00000 -1.20000
AFIX 0
H3A 2 0.561002 0.613472 0.778192 11.00000 0.04878
H2A 2 0.556178 0.002969 0.782393 11.00000 0.06319
H1A 2 0.552966 0.161725 0.657810 11.00000 0.05134
H1B 2 0.568071 0.336880 0.653818 11.00000 0.06373
H3B 2 0.531715 0.592816 0.824396 11.00000 0.05372
H4A 2 0.526403 0.448217 0.923998 11.00000 0.06429
H2B 2 0.574630 0.072091 0.848609 11.00000 0.07057
H4B 2 0.561392 0.361228 0.979583 11.00000 0.10245
HKLF 4
REM exp_421.res in C2/c
REM wR2 = 0.0605, GooF = S = 1.040, Restrained GooF = 1.040 for all data
REM R1 = 0.0225 for 3298 Fo > 4sig(Fo) and 0.0230 for all 3390 data
REM 264 parameters refined using 0 restraints
END
WGHT 0.0374 1.6331
REM Highest difference peak 0.293, deepest hole -0.506, 1-sigma level 0.048
Q1 1 0.5000 0.1881 0.7500 10.50000 0.05 0.29
Q2 1 0.7226 0.1786 0.7788 11.00000 0.05 0.26
Q3 1 0.5637 0.8417 0.6005 11.00000 0.05 0.24
Q4 1 0.6225 0.1657 0.7541 11.00000 0.05 0.20
Q5 1 0.5000 1.0000 0.5000 10.50000 0.05 0.20
;
_shelx_res_checksum 97830
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.500000 0.30368(2) 0.750000 0.03390(8) Uani d 1 . .
S S1 0.57283(2) 0.75940(6) 0.64093(2) 0.03278(11) Uani d 1 . .
O O3 0.63434(6) 0.7592(2) 0.67223(8) 0.0538(4) Uani d 1 . .
O O2 0.53752(7) 0.82032(19) 0.68767(7) 0.0461(4) Uani d 1 . .
O O1 0.55070(7) 0.59515(18) 0.60921(8) 0.0471(3) Uani d 1 . .
N N3 0.55688(7) 0.5428(2) 0.81048(8) 0.0324(3) Uani d 1 . .
N N1 0.56647(7) 0.2566(2) 0.68088(9) 0.0359(3) Uani d 1 . .
N N2 0.57034(7) 0.0874(2) 0.80405(10) 0.0412(4) Uani d 1 . .
C C17 0.50295(7) 0.9405(2) 0.52814(8) 0.0264(3) Uani d 1 . .
C C7 0.61049(7) 0.5314(2) 0.86432(8) 0.0320(4) Uani d 1 . .
N N4 0.55812(9) 0.3778(3) 0.93793(11) 0.0553(5) Uani d 1 . .
C C15 0.60837(7) 0.9911(2) 0.55757(9) 0.0334(4) Uani d 1 . .
H H15 0.645358 0.968869 0.585633 0.040 Uiso calc 1 . .
C C16 0.56084(7) 0.9092(2) 0.57062(8) 0.0277(3) Uani d 1 . .
C C13 0.54760(8) 1.1410(3) 0.46009(9) 0.0341(4) Uani d 1 . .
H H13 0.543889 1.218105 0.423086 0.041 Uiso calc 1 . .
C C14 0.60174(8) 1.1089(3) 0.50191(10) 0.0382(4) Uani d 1 . .
H H14 0.634285 1.165022 0.493536 0.046 Uiso calc 1 . .
C C12 0.60984(8) 0.4504(3) 0.92721(9) 0.0391(4) Uani d 1 . .
C C6 0.62457(8) 0.1375(2) 0.78897(10) 0.0361(4) Uani d 1 . .
C C1 0.62273(8) 0.2241(2) 0.72671(10) 0.0348(4) Uani d 1 . .
C C2 0.67355(10) 0.2866(3) 0.71257(13) 0.0493(5) Uani d 1 . .
H H2 0.672048 0.345609 0.671084 0.059 Uiso calc 1 . .
C C8 0.66153(9) 0.5986(3) 0.85278(11) 0.0468(5) Uani d 1 . .
H H8 0.661275 0.653233 0.810709 0.056 Uiso calc 1 . .
C C5 0.67805(9) 0.1121(3) 0.83592(12) 0.0506(5) Uani d 1 . .
H H5 0.679763 0.052972 0.877417 0.061 Uiso calc 1 . .
C C11 0.66247(10) 0.4376(3) 0.97790(12) 0.0572(6) Uani d 1 . .
H H11 0.663070 0.383961 1.020270 0.069 Uiso calc 1 . .
C C3 0.72678(10) 0.2621(4) 0.75990(16) 0.0609(6) Uani d 1 . .
H H3 0.760948 0.304468 0.750326 0.073 Uiso calc 1 . .
C C4 0.72872(10) 0.1742(3) 0.82129(15) 0.0619(7) Uani d 1 . .
H H4 0.764382 0.156738 0.853024 0.074 Uiso calc 1 . .
C C9 0.71343(10) 0.5848(4) 0.90398(14) 0.0677(7) Uani d 1 . .
H H9 0.747926 0.630189 0.896406 0.081 Uiso calc 1 . .
C C10 0.71319(11) 0.5032(4) 0.96591(14) 0.0718(8) Uani d 1 . .
H H10 0.747871 0.492453 1.000044 0.086 Uiso calc 1 . .
H H3A 0.5610(10) 0.613(4) 0.7782(13) 0.049(7) Uiso d 1 . .
H H2A 0.5562(12) 0.003(4) 0.7824(14) 0.063(8) Uiso d 1 . .
H H1A 0.5530(11) 0.162(4) 0.6578(13) 0.051(7) Uiso d 1 . .
H H1B 0.5681(12) 0.337(4) 0.6538(15) 0.064(9) Uiso d 1 . .
H H3B 0.5317(11) 0.593(3) 0.8244(13) 0.054(7) Uiso d 1 . .
H H4A 0.5264(13) 0.448(4) 0.9240(14) 0.064(8) Uiso d 1 . .
H H2B 0.5746(12) 0.072(4) 0.8486(16) 0.071(9) Uiso d 1 . .
H H4B 0.5614(16) 0.361(5) 0.980(2) 0.102(13) Uiso 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 0.02348(11) 0.03120(12) 0.04631(12) 0.000 0.00697(7) 0.000
S1 0.0289(2) 0.0389(2) 0.0286(2) 0.00213(17) 0.00313(16) 0.00811(16)
O3 0.0305(7) 0.0741(10) 0.0503(9) 0.0027(7) -0.0035(6) 0.0233(8)
O2 0.0478(8) 0.0612(10) 0.0323(7) 0.0017(6) 0.0153(6) 0.0050(6)
O1 0.0549(9) 0.0323(7) 0.0501(8) 0.0017(6) 0.0044(6) 0.0089(6)
N3 0.0312(8) 0.0332(8) 0.0283(7) 0.0007(6) -0.0019(6) 0.0012(6)
N1 0.0329(8) 0.0379(9) 0.0361(8) 0.0067(7) 0.0064(6) -0.0009(7)
N2 0.0349(8) 0.0400(10) 0.0458(10) 0.0000(7) 0.0041(7) 0.0097(8)
C17 0.0245(8) 0.0272(8) 0.0277(7) 0.0021(6) 0.0070(6) 0.0004(6)
C7 0.0308(9) 0.0319(9) 0.0299(8) 0.0015(7) 0.0003(6) -0.0013(7)
N4 0.0487(11) 0.0661(13) 0.0476(11) -0.0084(10) 0.0048(8) 0.0217(10)
C15 0.0237(8) 0.0391(10) 0.0359(9) 0.0002(7) 0.0039(6) 0.0026(7)
C16 0.0265(8) 0.0303(8) 0.0259(7) 0.0031(6) 0.0059(6) 0.0006(6)
C13 0.0298(8) 0.0371(9) 0.0359(9) -0.0002(7) 0.0091(7) 0.0108(7)
C14 0.0251(8) 0.0428(11) 0.0475(10) -0.0044(7) 0.0103(7) 0.0090(8)
C12 0.0384(10) 0.0393(10) 0.0351(9) 0.0002(8) 0.0001(7) 0.0038(8)
C6 0.0292(9) 0.0315(9) 0.0449(10) 0.0043(7) 0.0035(7) 0.0007(8)
C1 0.0274(9) 0.0344(9) 0.0421(10) 0.0066(7) 0.0072(7) -0.0038(7)
C2 0.0404(11) 0.0536(13) 0.0580(13) 0.0055(9) 0.0196(10) 0.0023(10)
C8 0.0370(10) 0.0579(13) 0.0454(11) -0.0042(9) 0.0096(8) 0.0041(9)
C5 0.0380(11) 0.0556(14) 0.0517(12) 0.0084(9) -0.0022(9) 0.0069(10)
C11 0.0511(13) 0.0697(15) 0.0404(11) 0.0033(11) -0.0091(9) 0.0125(10)
C3 0.0315(11) 0.0721(16) 0.0802(18) -0.0003(11) 0.0158(11) -0.0033(14)
C4 0.0299(11) 0.0720(17) 0.0753(17) 0.0078(10) -0.0039(10) -0.0017(13)
C9 0.0311(11) 0.093(2) 0.0735(16) -0.0103(12) 0.0026(10) 0.0021(15)
C10 0.0386(12) 0.098(2) 0.0636(16) 0.0009(13) -0.0183(11) 0.0066(14)
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
N3 Cd1 N3 2_656 . 80.58(7) ?
N1 Cd1 N3 2_656 . 101.57(6) ?
N1 Cd1 N3 2_656 2_656 92.10(6) ?
N1 Cd1 N3 . 2_656 101.57(6) ?
N1 Cd1 N3 . . 92.10(6) ?
N1 Cd1 N1 2_656 . 162.11(10) ?
N1 Cd1 N2 . . 70.41(6) ?
N1 Cd1 N2 . 2_656 96.90(6) ?
N1 Cd1 N2 2_656 . 96.89(6) ?
N1 Cd1 N2 2_656 2_656 70.41(6) ?
N2 Cd1 N3 . . 94.02(6) ?
N2 Cd1 N3 . 2_656 170.30(6) ?
N2 Cd1 N3 2_656 2_656 94.02(6) ?
N2 Cd1 N3 2_656 . 170.30(6) ?
N2 Cd1 N2 . 2_656 92.41(9) ?
O3 S1 O2 . . 113.53(10) ?
O3 S1 O1 . . 113.92(10) ?
O3 S1 C16 . . 107.01(9) ?
O2 S1 C16 . . 105.95(8) ?
O1 S1 O2 . . 110.66(9) ?
O1 S1 C16 . . 105.00(8) ?
Cd1 N3 H3A . . 105.4(16) ?
Cd1 N3 H3B . . 99.6(19) ?
C7 N3 Cd1 . . 126.76(11) ?
C7 N3 H3A . . 110.4(16) ?
C7 N3 H3B . . 111.3(18) ?
H3A N3 H3B . . 100(2) ?
Cd1 N1 H1A . . 102.8(16) ?
Cd1 N1 H1B . . 114(2) ?
C1 N1 Cd1 . . 107.87(12) ?
C1 N1 H1A . . 110.1(17) ?
C1 N1 H1B . . 111(2) ?
H1A N1 H1B . . 111(3) ?
Cd1 N2 H2A . . 100(2) ?
Cd1 N2 H2B . . 116.2(19) ?
C6 N2 Cd1 . . 105.88(12) ?
C6 N2 H2A . . 113(2) ?
C6 N2 H2B . . 110.7(19) ?
H2A N2 H2B . . 111(3) ?
C17 C17 C16 5_676 . 117.68(18) ?
C13 C17 C17 5_676 5_676 119.12(18) ?
C13 C17 C16 5_676 . 123.20(15) ?
C12 C7 N3 . . 119.18(16) ?
C8 C7 N3 . . 119.98(17) ?
C8 C7 C12 . . 120.84(17) ?
C12 N4 H4A . . 113.3(18) ?
C12 N4 H4B . . 110(3) ?
H4A N4 H4B . . 106(3) ?
C16 C15 H15 . . 119.8 ?
C16 C15 C14 . . 120.34(15) ?
C14 C15 H15 . . 119.8 ?
C17 C16 S1 . . 121.00(12) ?
C15 C16 S1 . . 117.74(12) ?
C15 C16 C17 . . 121.26(15) ?
C17 C13 H13 5_676 . 119.3 ?
C14 C13 C17 . 5_676 121.44(16) ?
C14 C13 H13 . . 119.3 ?
C15 C14 H14 . . 119.9 ?
C13 C14 C15 . . 120.15(16) ?
C13 C14 H14 . . 119.9 ?
C7 C12 N4 . . 120.60(17) ?
C7 C12 C11 . . 118.13(19) ?
C11 C12 N4 . . 121.22(19) ?
C1 C6 N2 . . 118.20(16) ?
C5 C6 N2 . . 122.42(19) ?
C5 C6 C1 . . 119.26(18) ?
C6 C1 N1 . . 117.96(17) ?
C2 C1 N1 . . 121.76(19) ?
C2 C1 C6 . . 120.12(19) ?
C1 C2 H2 . . 119.8 ?
C1 C2 C3 . . 120.4(2) ?
C3 C2 H2 . . 119.8 ?
C7 C8 H8 . . 119.9 ?
C7 C8 C9 . . 120.1(2) ?
C9 C8 H8 . . 119.9 ?
C6 C5 H5 . . 119.8 ?
C4 C5 C6 . . 120.3(2) ?
C4 C5 H5 . . 119.8 ?
C12 C11 H11 . . 119.6 ?
C10 C11 C12 . . 120.8(2) ?
C10 C11 H11 . . 119.6 ?
C2 C3 H3 . . 120.2 ?
C4 C3 C2 . . 119.5(2) ?
C4 C3 H3 . . 120.2 ?
C5 C4 H4 . . 119.8 ?
C3 C4 C5 . . 120.4(2) ?
C3 C4 H4 . . 119.8 ?
C8 C9 H9 . . 120.3 ?
C10 C9 C8 . . 119.3(2) ?
C10 C9 H9 . . 120.3 ?
C11 C10 C9 . . 120.8(2) ?
C11 C10 H10 . . 119.6 ?
C9 C10 H10 . . 119.6 ?
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 N3 2_656 2.4230(15) ?
Cd1 N3 . 2.4230(15) ?
Cd1 N1 2_656 2.3388(16) ?
Cd1 N1 . 2.3388(16) ?
Cd1 N2 . 2.4153(17) ?
Cd1 N2 2_656 2.4153(17) ?
S1 O3 . 1.4335(15) ?
S1 O2 . 1.4601(15) ?
S1 O1 . 1.4556(15) ?
S1 C16 . 1.7765(16) ?
N3 C7 . 1.446(2) ?
N3 H3A . 0.86(3) ?
N3 H3B . 0.81(3) ?
N1 C1 . 1.437(2) ?
N1 H1A . 0.88(3) ?
N1 H1B . 0.83(3) ?
N2 C6 . 1.434(2) ?
N2 H2A . 0.81(3) ?
N2 H2B . 0.87(3) ?
C17 C17 5_676 1.423(3) ?
C17 C16 . 1.440(2) ?
C17 C13 5_676 1.415(2) ?
C7 C12 . 1.393(3) ?
C7 C8 . 1.379(3) ?
N4 C12 . 1.403(3) ?
N4 H4A . 0.91(3) ?
N4 H4B . 0.82(4) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.364(2) ?
C15 C14 . 1.406(3) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.366(2) ?
C14 H14 . 0.9300 ?
C12 C11 . 1.398(3) ?
C6 C1 . 1.390(3) ?
C6 C5 . 1.388(3) ?
C1 C2 . 1.381(3) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.386(3) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.392(3) ?
C5 H5 . 0.9300 ?
C5 C4 . 1.380(4) ?
C11 H11 . 0.9300 ?
C11 C10 . 1.370(4) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.380(4) ?
C4 H4 . 0.9300 ?
C9 H9 . 0.9300 ?
C9 C10 . 1.376(4) ?
C10 H10 . 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
N3 H3A O2 . 0.86(3) 2.36(3) 3.185(2) 160(2) yes
N2 H2A O2 1_545 0.81(3) 2.30(3) 3.046(3) 154(3) yes
N1 H1B O1 . 0.83(3) 2.18(3) 2.955(2) 156(3) yes
N3 H3B O2 2_656 0.81(3) 2.37(3) 3.097(2) 150(2) yes
N4 H4A O1 2_656 0.91(3) 2.11(3) 3.021(3) 176(3) 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 N3 C7 C12 . . . . -62.9(2) ?
Cd1 N3 C7 C8 . . . . 116.43(18) ?
Cd1 N1 C1 C6 . . . . 33.6(2) ?
Cd1 N1 C1 C2 . . . . -141.87(17) ?
Cd1 N2 C6 C1 . . . . -31.2(2) ?
Cd1 N2 C6 C5 . . . . 144.82(18) ?
O3 S1 C16 C17 . . . . -179.81(14) ?
O3 S1 C16 C15 . . . . 1.27(17) ?
O2 S1 C16 C17 . . . . -58.37(15) ?
O2 S1 C16 C15 . . . . 122.71(15) ?
O1 S1 C16 C17 . . . . 58.79(15) ?
O1 S1 C16 C15 . . . . -120.12(15) ?
N3 C7 C12 N4 . . . . 1.2(3) ?
N3 C7 C12 C11 . . . . 178.65(19) ?
N3 C7 C8 C9 . . . . -178.7(2) ?
N1 C1 C2 C3 . . . . 176.0(2) ?
N2 C6 C1 N1 . . . . -0.6(3) ?
N2 C6 C1 C2 . . . . 174.92(19) ?
N2 C6 C5 C4 . . . . -175.1(2) ?
C17 C17 C16 S1 5_676 . . . -178.68(15) ?
C17 C17 C16 C15 5_676 . . . 0.2(3) ?
C17 C13 C14 C15 5_676 . . . 0.8(3) ?
C7 C12 C11 C10 . . . . 0.0(4) ?
C7 C8 C9 C10 . . . . 0.2(4) ?
N4 C12 C11 C10 . . . . 177.5(3) ?
C16 C15 C14 C13 . . . . -0.6(3) ?
C13 C17 C16 S1 5_676 . . . 1.4(2) ?
C13 C17 C16 C15 5_676 . . . -179.75(17) ?
C14 C15 C16 S1 . . . . 178.96(14) ?
C14 C15 C16 C17 . . . . 0.0(3) ?
C12 C7 C8 C9 . . . . 0.6(3) ?
C12 C11 C10 C9 . . . . 0.7(5) ?
C6 C1 C2 C3 . . . . 0.7(3) ?
C6 C5 C4 C3 . . . . 0.0(4) ?
C1 C6 C5 C4 . . . . 0.9(3) ?
C1 C2 C3 C4 . . . . 0.1(4) ?
C2 C3 C4 C5 . . . . -0.5(4) ?
C8 C7 C12 N4 . . . . -178.1(2) ?
C8 C7 C12 C11 . . . . -0.7(3) ?
C8 C9 C10 C11 . . . . -0.8(5) ?
C5 C6 C1 N1 . . . . -176.70(19) ?
C5 C6 C1 C2 . . . . -1.2(3) ?
_cod_database_fobs_code 2022957