#------------------------------------------------------------------------------
#$Date: 2021-04-28 08:03:11 +0300 (Wed, 28 Apr 2021) $
#$Revision: 264612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022369.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_2022369
loop_
_publ_author_name
'Slyvka, Yurii'
'Kinzhybalo, Vasyl'
'Shyyka, Olga'
'Mys'kiv, Marian'
_publ_section_title
;
Synthesis, structure and computational study of
5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (Pesta) and
its heterometallic \p,\s-complex [Cu~2~FeCl~2~(Pesta)~4~][FeCl~4~]
;
_journal_coeditor_code VP3015
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229621004198
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Cu2 Fe Cl2 (C5 H7 N3 S2)4] [Fe Cl4]'
_chemical_formula_moiety 'C20 H28 Cl2 Cu2 Fe N12 S8 2+, Cl4 Fe 2-'
_chemical_formula_sum 'C20 H28 Cl6 Cu2 Fe2 N12 S8'
_chemical_formula_weight 1144.50
_chemical_name_systematic
;Di-\m~2~-chlorido-1:2\k^2^Cl;2:3\k^2^Cl-tetrakis[\m~2~-5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine]-1:2\k^2^N^4^:N^3^;1(\h^2^),\kN^4^:2\kN^3^;2:3\k^2^N^3^:N^4^;2\kN^3^:3(\h^2^),\kN^4^-dicopper(I)iron(II)
tetrachloridoferrate(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 90.15(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.650(5)
_cell_length_b 10.686(4)
_cell_length_c 21.107(6)
_cell_measurement_reflns_used 10912
_cell_measurement_temperature 99.98(10)
_cell_measurement_theta_max 29.4970
_cell_measurement_theta_min 3.6060
_cell_volume 3981(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.15
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0278
_diffrn_reflns_av_unetI/netI 0.0231
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 24848
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.549
_diffrn_reflns_theta_min 2.946
_exptl_absorpt_coefficient_mu 2.627
_exptl_absorpt_correction_T_max 0.517
_exptl_absorpt_correction_T_min 0.278
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.910
_exptl_crystal_description block
_exptl_crystal_F_000 2288
_exptl_crystal_size_max 0.766
_exptl_crystal_size_mid 0.538
_exptl_crystal_size_min 0.377
_refine_diff_density_max 0.476
_refine_diff_density_min -0.464
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.069
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 253
_refine_ls_number_reflns 5036
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.069
_refine_ls_R_factor_all 0.0314
_refine_ls_R_factor_gt 0.0248
_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^)+(0.0240P)^2^+6.4630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0555
_refine_ls_wR_factor_ref 0.0591
_reflns_number_gt 4464
_reflns_number_total 5036
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vp3015sup1.cif
_cod_data_source_block Cu2FePesta4Cl2FeCl4
_cod_database_code 2022369
_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
;
0 0 3 1.26 0.40
0 0 4 1502.28 12.05
0 0 -4 1511.24 11.88
0 0 4 1495.55 10.84
0 0 5 2.07 0.98
0 0 -5 3.72 1.38
0 0 -5 1.30 1.18
0 0 -5 0.46 0.73
0 0 5 0.61 0.90
0 0 -6 1374.77 13.98
0 0 6 1343.82 12.63
0 0 -6 1360.83 11.55
0 0 6 1373.89 14.04
0 0 -7 0.45 1.02
0 0 7 0.33 0.64
0 0 -7 2.35 1.56
0 0 7 0.34 1.12
0 0 7 0.61 0.36
0 0 8 2587.19 20.27
0 0 8 2630.49 22.72
0 0 -8 2654.47 22.55
0 0 -9 1.98 1.89
0 0 -9 2.19 1.09
0 0 9 1.97 0.97
0 0 9 1.18 0.85
0 0 -10 177.50 6.82
0 0 10 192.94 6.99
0 0 10 179.61 6.06
0 0 -10 182.80 5.55
0 0 -11 0.39 1.17
0 0 11 -0.39 0.76
0 0 11 1.20 1.01
0 0 -11 0.57 0.75
0 0 -12 132.32 6.43
0 0 -12 126.28 5.14
0 0 12 130.54 5.79
0 0 12 121.05 6.13
0 0 13 -0.98 1.31
0 0 13 0.29 0.94
0 0 -13 2.22 0.88
0 0 -13 -0.92 1.61
0 0 -14 381.80 11.74
0 0 -14 381.30 9.65
0 0 14 395.51 11.97
0 0 14 368.08 10.61
0 0 -15 0.71 1.62
0 0 15 0.18 0.96
0 0 16 414.01 12.01
0 0 16 390.99 7.72
0 0 -16 399.65 13.07
0 0 -17 0.63 1.93
0 0 17 2.12 1.08
0 0 17 2.96 1.22
0 0 17 0.92 0.80
0 0 18 640.35 12.63
0 0 18 615.38 15.79
0 0 18 599.89 9.99
0 0 19 3.06 1.01
0 0 19 3.18 1.14
0 0 -19 1.67 1.84
0 0 20 15.75 1.73
0 0 -20 17.45 3.50
0 0 -21 -2.35 2.61
0 0 21 0.43 0.73
0 0 -22 5.56 2.87
0 0 -23 -4.09 2.50
0 0 -24 56.96 6.77
0 0 -25 -1.97 2.54
0 0 -26 15.03 4.41
0 -2 0 182.18 4.27
0 -2 0 186.49 4.00
0 2 0 179.03 4.62
0 -2 1 17.36 0.96
0 -2 -1 23.05 1.38
0 -2 -1 30.77 1.90
0 -2 1 32.11 1.83
0 -2 1 44.12 2.61
0 2 -1 40.06 1.38
0 2 -1 27.21 2.05
0 -2 -1 40.46 2.17
0 2 1 37.53 1.76
0 2 -2 10.97 1.01
0 -2 -2 6.47 1.00
0 2 2 8.52 0.90
0 2 -2 7.43 1.47
0 -2 2 7.27 1.07
0 -2 -2 4.20 0.75
0 -2 2 6.66 0.83
0 -2 -3 601.75 5.50
0 -2 3 647.28 7.99
0 -2 -3 632.85 8.70
0 2 -3 663.32 7.83
0 -2 -3 689.99 6.96
0 -2 -3 612.20 6.33
0 2 3 641.19 6.47
0 2 -4 39.46 2.31
0 -2 -4 38.56 1.57
0 2 4 35.38 1.66
0 -2 -4 42.39 1.70
0 2 4 40.58 1.77
0 -2 -4 31.92 2.06
0 -2 4 41.40 2.38
0 2 4 33.73 1.48
0 -2 -4 37.82 1.76
0 2 -5 76.83 3.61
0 -2 -5 63.57 2.93
0 2 5 70.16 2.40
0 -2 -5 74.48 2.24
0 2 5 76.15 2.82
0 -2 5 76.05 3.49
0 -2 -5 77.81 2.86
0 2 5 61.60 1.99
0 -2 -5 75.90 2.15
0 2 6 2736.86 18.31
0 2 -6 2730.08 21.29
0 -2 -6 2815.72 13.15
0 -2 -6 2630.29 18.09
0 2 6 2793.11 15.68
0 -2 6 2840.82 21.91
0 -2 -6 2697.19 14.71
0 2 7 4.82 1.35
0 -2 7 5.85 1.44
0 2 7 0.22 0.31
0 2 7 2.74 0.68
0 -2 -7 1.53 0.52
0 -2 -7 1.11 0.67
0 -2 7 1.56 0.50
0 -2 -7 0.80 0.55
0 2 -7 5.49 2.27
0 -2 -8 78.73 3.78
0 -2 -8 72.84 3.35
0 2 8 71.43 3.55
0 2 8 70.40 1.97
0 -2 -8 81.62 2.51
0 -2 8 70.97 2.08
0 -2 8 79.54 4.33
0 2 8 74.49 3.02
0 -2 -8 81.56 4.04
0 -2 -8 78.66 2.93
0 -2 8 78.93 2.41
0 -2 8 80.73 4.31
0 2 -8 82.76 4.31
0 -2 9 59.71 3.94
0 -2 -9 59.97 3.68
0 -2 9 59.14 2.28
0 -2 9 48.62 1.68
0 -2 -9 49.36 2.85
0 2 -9 65.00 4.16
0 2 9 59.95 3.50
0 2 9 52.35 1.69
0 -2 -9 54.16 3.64
0 -2 -9 53.77 2.68
0 -2 9 60.08 3.91
0 2 9 54.57 2.79
0 -2 10 1069.47 17.12
0 -2 -10 1044.35 12.08
0 -2 10 1048.27 17.06
0 2 -10 1055.87 16.93
0 -2 -10 1067.69 15.79
0 -2 -10 1011.23 12.91
0 2 10 1018.88 15.13
0 2 10 1013.03 12.54
0 2 10 941.23 7.21
0 -2 -10 1108.44 15.98
0 -2 11 883.23 16.23
0 -2 -11 876.92 14.86
0 2 11 854.77 14.65
0 -2 -11 902.76 15.13
0 2 11 867.00 12.28
0 -2 11 889.66 16.53
0 -2 -11 799.76 11.79
0 -2 -11 818.10 11.43
0 2 -11 874.50 16.14
0 2 -12 10.72 2.34
0 -2 12 10.66 2.26
0 -2 -12 10.85 2.28
0 2 12 10.11 0.84
0 -2 12 13.66 2.31
0 -2 -12 7.34 1.17
0 -2 -12 9.01 1.43
0 2 12 8.69 1.53
0 -2 -12 8.90 1.79
0 2 12 7.87 1.81
0 -2 13 56.64 4.68
0 2 13 55.85 4.18
0 2 13 58.69 3.66
0 -2 -13 57.18 3.43
0 2 -13 57.15 4.74
0 -2 -13 55.00 4.38
0 -2 13 53.65 3.51
0 -2 13 59.83 4.69
0 2 13 52.91 1.83
0 -2 -13 57.56 4.19
0 2 -14 546.48 14.58
0 -2 -14 565.81 14.02
0 -2 -14 539.36 13.23
0 2 14 567.37 13.78
0 -2 -14 547.39 10.51
0 2 14 545.53 11.49
0 -2 14 574.08 14.59
0 -2 14 534.01 11.13
0 -2 -15 6.53 2.18
0 -2 15 10.43 2.18
0 -2 -15 6.32 1.72
0 -2 -15 8.07 1.49
0 2 15 6.31 0.63
0 2 15 7.02 1.61
0 -2 15 6.74 1.61
0 2 -15 5.88 2.31
0 -2 -16 67.08 3.90
0 -2 -16 61.49 5.23
0 2 16 67.90 4.53
0 -2 16 65.03 4.21
0 2 -16 67.01 5.77
0 -2 -16 68.19 5.05
0 -2 -17 161.83 6.08
0 -2 17 176.37 6.88
0 2 17 171.02 7.43
0 2 -17 174.51 9.36
0 -2 -17 164.70 8.59
0 -2 18 53.60 3.99
0 -2 -18 52.78 3.54
0 -2 -18 41.72 4.73
0 2 -18 45.83 5.17
0 2 18 51.76 4.36
0 2 19 50.39 4.43
0 2 -19 46.27 5.39
0 -2 -19 42.06 5.01
0 -2 19 51.58 3.97
0 -2 -20 451.91 15.67
0 2 -20 436.63 16.07
0 2 20 447.26 13.39
0 -2 20 462.63 11.58
0 2 -21 41.29 5.54
0 -2 -21 31.22 4.77
0 -2 21 37.70 3.51
0 -2 -22 812.98 22.56
0 2 -22 790.97 23.10
0 -2 22 822.23 15.73
0 -2 -23 35.77 5.57
0 2 -23 42.81 6.05
0 -2 -24 929.12 25.71
0 2 -24 984.29 27.36
0 2 -25 51.53 6.84
0 -2 -25 57.03 6.95
0 -2 -26 27.07 5.38
0 2 -26 24.89 4.95
0 -2 -27 -2.15 2.97
0 4 0 3024.59 26.99
0 -4 0 2951.96 22.52
0 -4 0 3165.54 27.70
0 -4 0 2924.43 24.14
0 4 -1 1064.00 16.64
0 -4 -1 1052.45 14.68
0 -4 1 1031.83 14.23
0 -4 -1 1052.55 13.28
0 -4 1 1035.89 8.32
0 4 -1 959.16 8.10
0 -4 -1 1133.86 16.28
0 -4 1 1167.34 17.55
0 -4 1 1052.76 13.90
0 -4 2 380.55 5.91
0 -4 -2 433.12 10.09
0 -4 -2 400.49 8.04
0 -4 2 375.56 8.60
0 4 -2 395.29 6.06
0 -4 2 396.70 8.71
0 -4 2 426.30 11.34
0 -4 -2 399.15 9.25
0 4 -2 397.80 10.67
0 4 -3 711.39 9.19
0 -4 3 737.39 11.72
0 -4 -3 791.10 13.03
0 -4 3 723.93 12.16
0 4 -3 700.45 15.06
0 4 3 753.50 10.56
0 -4 -3 749.11 10.68
0 -4 3 694.00 9.02
0 -4 4 548.96 9.99
0 -4 -4 524.30 5.26
0 -4 4 539.19 10.72
0 -4 4 548.51 8.85
0 4 4 550.16 8.81
0 -4 -4 537.09 11.07
0 4 -4 524.22 13.92
0 -4 -4 547.80 9.27
0 -4 -4 576.72 9.15
0 4 -4 521.54 8.71
0 -4 5 26.52 2.84
0 -4 -5 27.99 2.74
0 -4 -5 24.95 2.01
0 4 -5 30.56 2.47
0 -4 5 26.08 2.27
0 4 5 28.40 2.03
0 4 5 23.81 1.30
0 -4 -5 25.28 2.00
0 -4 -5 25.71 1.46
0 4 -5 22.55 3.27
0 -4 5 28.43 2.37
0 4 6 524.01 6.99
0 4 6 539.89 8.35
0 4 -6 571.10 10.54
0 -4 -6 510.95 8.41
0 -4 -6 578.88 11.62
0 -4 -6 527.20 7.36
0 -4 6 559.40 9.78
0 -4 6 554.73 10.50
0 4 -6 558.62 15.96
0 -4 -6 584.29 8.65
0 -4 6 556.70 11.38
0 -4 -7 0.76 0.62
0 -4 7 2.47 1.42
0 4 7 2.30 0.78
0 4 -7 3.11 1.35
0 -4 -7 1.40 0.78
0 -4 7 1.47 1.07
0 -4 7 1.49 0.89
0 -4 -7 0.04 0.82
0 -4 -7 -0.42 0.67
0 4 7 1.44 0.80
0 -4 -8 48.52 2.89
0 4 8 51.67 2.60
0 -4 -8 51.95 2.49
0 -4 -8 57.50 3.93
0 4 -8 60.97 4.16
0 -4 8 51.73 3.72
0 -4 8 59.37 4.14
0 -4 -8 53.33 2.66
0 4 8 50.29 2.76
0 4 8 52.13 2.78
0 -4 8 53.06 2.99
0 -4 9 1247.87 18.57
0 -4 -9 1246.08 12.39
0 4 9 1169.25 14.03
0 -4 -9 1154.82 14.55
0 -4 9 1244.06 18.06
0 4 -9 1267.43 18.63
0 -4 -9 1221.42 12.03
0 4 9 1188.68 11.52
0 -4 -9 1196.56 17.70
0 4 9 1162.73 13.21
0 -4 9 1230.20 13.79
0 -4 -10 11.57 1.30
0 -4 10 14.62 2.43
0 4 10 15.10 1.40
0 -4 10 16.01 2.67
0 4 10 10.33 1.38
0 -4 -10 16.02 2.20
0 4 10 15.30 1.96
0 -4 -10 12.17 1.34
0 -4 -10 9.53 2.03
0 -4 10 9.67 1.34
0 4 -10 14.26 2.84
0 -4 -10 7.62 1.77
0 -4 10 9.36 0.86
0 4 11 381.56 8.16
0 -4 -11 382.96 7.21
0 -4 11 372.56 4.90
0 4 -11 402.61 11.52
0 -4 -11 414.60 9.97
0 -4 -11 412.08 10.76
0 -4 -11 407.74 7.20
0 -4 11 415.18 11.76
0 -4 11 427.96 12.64
0 -4 -11 380.68 11.47
0 4 11 356.18 5.77
0 -4 11 401.74 10.81
0 4 11 403.61 9.50
0 -4 11 403.54 7.42
0 4 12 626.11 7.19
0 -4 12 679.26 14.39
0 -4 -12 688.01 9.98
0 4 12 648.07 12.81
0 -4 12 685.49 9.29
0 -4 12 679.36 15.89
0 4 12 658.83 11.06
0 -4 -12 611.17 13.52
0 -4 -12 673.61 9.14
0 4 -12 679.50 15.61
0 -4 -12 699.08 13.57
0 -4 -13 469.03 11.88
0 -4 13 478.26 7.40
0 4 13 492.33 11.68
0 4 13 459.61 9.63
0 -4 -13 465.25 11.76
0 -4 -13 461.03 8.57
0 4 -13 508.32 13.99
0 -4 13 477.15 12.43
0 -4 -14 530.34 12.84
0 4 14 499.58 12.44
0 -4 14 515.81 13.09
0 4 -14 530.56 14.95
0 4 14 501.95 10.43
0 -4 -14 494.10 9.25
0 -4 14 476.10 6.74
0 -4 -14 540.14 13.22
0 -4 15 35.93 1.60
0 -4 -15 41.65 3.92
0 -4 -15 38.42 3.89
0 -4 -15 38.93 2.79
0 4 -15 42.66 4.63
0 4 15 39.42 3.21
0 -4 15 45.66 4.14
0 4 15 44.55 3.98
0 -4 16 214.86 8.80
0 -4 -16 233.76 9.61
0 4 -16 213.68 10.40
0 4 16 202.76 7.17
0 -4 -16 205.24 8.51
0 4 -17 1.73 1.94
0 4 17 5.17 1.30
0 -4 -17 5.60 2.31
0 -4 17 3.00 1.70
0 -4 -17 4.09 1.43
0 -4 -18 320.04 12.30
0 4 -18 324.45 13.50
0 -4 18 326.88 11.22
0 -4 -18 337.06 11.05
0 4 18 317.23 9.73
0 4 -19 197.12 10.86
0 -4 -19 189.63 8.45
0 -4 19 196.44 8.91
0 -4 -19 182.98 9.70
0 -4 -20 28.78 4.28
0 4 -20 28.76 4.51
0 -4 20 38.20 4.15
0 -4 -21 30.90 4.45
0 4 -21 33.42 5.21
0 -4 21 33.35 4.07
0 -4 22 13.27 2.68
0 4 -22 7.99 3.02
0 4 -23 6.69 3.43
0 -4 -23 -1.05 2.63
0 -4 23 9.90 3.24
0 -4 -24 20.97 4.29
0 4 -24 26.91 5.19
0 -4 -25 18.94 4.43
0 4 -25 29.98 5.45
0 -4 -26 14.47 4.23
0 -4 -27 -2.27 2.88
0 -6 0 14.15 2.25
0 -6 0 12.52 2.32
0 6 0 14.23 2.51
0 -6 0 15.01 2.68
0 6 0 11.01 0.86
0 -6 -1 938.23 18.64
0 -6 1 943.21 19.49
0 -6 1 878.25 8.56
0 6 -1 951.99 9.10
0 -6 1 926.51 16.88
0 -6 -1 869.98 16.57
0 -6 -1 876.00 15.25
0 6 -1 915.95 18.84
0 -6 1 892.37 15.77
0 -6 -2 138.13 6.12
0 -6 2 138.84 3.94
0 -6 2 135.67 7.75
0 6 -2 141.36 7.67
0 -6 -2 141.94 6.87
0 -6 2 126.39 6.24
0 -6 -2 136.68 7.12
0 -6 2 129.24 6.36
0 6 -2 130.99 3.89
0 -6 3 343.95 12.56
0 -6 3 315.62 9.82
0 -6 3 331.12 6.77
0 -6 3 330.12 9.92
0 6 -3 324.96 12.04
0 6 -3 351.77 7.06
0 -6 -3 346.08 9.26
0 -6 -3 355.47 11.40
0 -6 -3 328.63 10.55
0 6 -4 132.48 4.78
0 -6 -4 147.81 6.27
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20 2 5 2.25 1.59
20 -2 5 1.75 2.52
20 2 6 2.86 2.34
-20 2 -6 -0.10 2.72
20 2 6 -0.43 1.76
20 -2 6 -0.20 2.02
20 -2 7 5.86 2.88
-20 2 -7 4.52 2.75
20 2 7 3.89 1.72
-20 2 -8 56.23 7.27
20 2 8 46.22 5.26
20 -2 8 48.71 6.15
20 -2 9 40.19 5.60
-20 2 -9 37.49 6.05
20 -2 10 301.72 14.85
-20 2 -10 294.49 16.15
-20 2 -11 31.25 5.70
20 -2 11 40.41 5.56
-20 2 -12 6.25 3.33
20 -2 12 9.62 3.10
-20 2 -13 20.45 4.72
20 -2 13 23.97 4.65
20 -2 14 88.18 8.04
-20 -4 14 118.09 10.88
-20 -4 13 -2.98 3.46
-20 -4 12 -1.36 3.51
20 -4 -12 4.99 2.90
-20 -4 11 163.33 12.68
20 -4 -11 158.56 12.23
20 4 -10 -0.43 2.26
-20 -4 10 -2.88 3.21
20 -4 -10 -1.17 2.88
20 4 -9 43.46 6.17
-20 -4 9 44.00 6.79
20 -4 -9 45.47 6.53
-20 4 8 39.95 7.83
20 4 -8 39.29 5.89
-20 -4 8 33.62 5.97
20 -4 -8 45.75 6.81
20 4 -8 40.81 6.36
20 -4 -8 34.30 5.94
20 4 -7 144.67 10.81
20 -4 -7 154.10 11.90
-20 -4 7 151.65 12.27
20 4 -7 155.63 11.69
20 -4 -7 160.46 12.01
-20 4 7 172.26 14.48
20 4 -6 128.31 9.99
20 -4 -6 157.32 11.97
-20 -4 6 127.81 11.42
20 4 -6 128.11 10.53
20 -4 -6 131.52 10.75
-20 4 6 134.66 12.86
-20 4 5 3.52 3.51
20 4 -5 9.25 2.80
-20 -4 5 9.52 3.67
20 -4 -5 9.57 3.73
20 4 -5 1.94 2.90
20 -4 -5 4.77 2.97
-20 4 4 53.57 8.13
20 4 -4 48.91 6.17
-20 -4 4 50.67 7.52
20 4 -4 55.79 7.10
20 -4 -4 41.96 6.34
20 -4 -4 41.17 6.25
-20 4 3 11.23 4.74
20 4 -3 9.23 3.18
-20 -4 3 6.13 3.91
20 -4 -3 10.60 3.54
20 4 -3 3.51 2.35
20 -4 -3 7.75 3.28
20 4 -2 319.84 14.82
-20 -4 2 320.29 17.77
20 -4 -2 348.27 17.53
20 4 -2 352.85 17.18
20 -4 -2 326.45 16.76
-20 4 2 332.65 19.13
-20 4 1 46.63 7.46
20 4 -1 44.11 5.67
-20 -4 1 48.97 7.61
20 4 -1 40.95 6.26
20 -4 -1 37.37 5.91
20 -4 -1 35.45 5.83
-20 4 0 3.91 2.66
20 4 0 4.46 2.31
-20 -4 0 6.79 3.98
20 4 0 0.16 2.34
20 -4 0 1.73 2.30
20 -4 0 -3.43 2.97
-20 4 -1 41.72 6.99
20 4 1 43.31 5.52
-20 -4 -1 42.81 7.02
20 4 1 41.01 6.13
20 -4 1 43.01 6.53
20 -4 1 35.10 5.76
20 4 2 104.33 8.06
-20 -4 -2 116.80 11.12
20 -4 2 108.82 9.81
20 4 2 121.77 10.20
-20 4 -2 113.15 10.98
20 -4 2 98.50 9.62
20 -4 3 4.38 3.12
20 -4 3 11.43 3.52
-20 4 -3 7.90 3.50
20 4 3 7.22 2.59
-20 -4 -3 4.86 3.73
20 4 3 1.55 2.25
20 4 4 86.09 7.09
-20 -4 -4 77.89 9.15
20 -4 4 76.80 8.15
20 4 4 74.03 8.18
-20 4 -4 79.25 9.16
20 -4 4 71.36 8.30
-20 4 -5 34.50 6.15
20 -4 5 34.22 5.57
-20 -4 -5 39.32 6.94
20 4 5 44.38 6.56
-20 -4 -6 61.98 8.59
20 4 6 69.46 8.30
20 -4 6 75.90 8.20
-20 4 -6 63.85 8.01
20 4 6 70.59 8.10
20 4 7 27.91 5.39
-20 4 -7 21.36 4.80
20 -4 7 21.60 4.68
-20 -4 -7 13.29 4.57
20 4 7 21.62 5.33
-20 -4 -8 88.03 10.14
20 4 8 85.54 9.56
20 -4 8 98.16 9.14
-20 4 -8 101.39 9.92
20 4 8 104.34 10.13
20 4 9 76.24 9.00
20 -4 9 80.42 8.41
-20 4 -9 91.51 9.35
-20 4 -10 216.06 13.92
20 -4 10 218.99 13.48
-20 4 -11 3.75 2.38
20 -4 11 8.28 3.24
-20 4 -12 136.04 10.85
20 -4 12 152.42 11.25
20 -4 13 14.56 3.95
20 -6 -11 24.02 4.61
20 -6 -10 23.02 4.84
20 -6 -9 2.89 2.22
20 -6 -8 4.93 2.59
20 6 -8 7.17 2.99
20 -6 -8 -0.71 2.83
20 6 -7 97.93 9.05
20 -6 -7 84.63 8.17
20 -6 -7 74.64 8.31
20 6 -6 39.15 5.85
20 -6 -6 28.25 5.15
20 6 -6 39.75 6.16
20 -6 -6 30.47 5.55
20 6 -5 30.01 5.24
20 -6 -5 27.20 4.92
20 6 -5 28.57 5.31
20 -6 -5 22.08 5.06
20 6 -4 59.65 6.77
20 -6 -4 55.34 6.59
20 6 -4 61.31 7.35
20 6 -4 57.80 6.73
20 -6 -4 47.62 6.67
20 6 -3 50.54 6.25
20 -6 -3 31.21 5.38
20 6 -3 42.05 5.71
20 6 -3 47.40 6.55
20 -6 -3 44.41 6.40
20 6 -2 24.37 4.36
20 -6 -2 18.42 4.46
20 6 -2 15.23 3.81
20 6 -2 20.20 4.71
20 -6 -2 16.50 4.50
20 6 -1 110.74 8.77
20 6 -1 99.19 8.98
20 6 -1 108.43 9.72
20 -6 -1 107.93 9.36
20 -6 -1 98.42 9.44
-20 6 0 5.38 3.63
20 6 0 5.50 2.48
20 6 0 -0.43 2.40
20 6 0 9.60 3.64
20 -6 0 3.65 2.55
-20 6 -1 60.10 8.24
20 6 1 61.65 7.42
20 6 1 57.67 7.00
20 -6 1 51.42 7.21
20 -6 2 16.81 4.31
-20 6 -2 16.74 4.99
20 6 2 18.36 4.40
20 6 2 22.04 4.84
20 -6 3 35.08 6.24
-20 6 -3 35.24 6.47
20 6 3 26.19 5.10
20 6 3 46.08 6.54
20 -6 4 -1.98 3.16
-20 6 -4 0.38 2.74
20 6 4 2.70 2.13
20 6 4 1.51 2.39
20 -6 5 49.59 7.26
20 6 5 42.00 6.37
20 6 5 55.71 7.21
-20 6 -5 63.43 8.30
-20 6 -6 46.58 7.07
20 6 6 26.83 5.27
20 6 6 50.25 6.86
-20 6 -7 48.22 7.08
20 6 7 56.31 7.43
-20 6 -8 20.75 4.61
20 6 8 26.44 5.03
20 6 9 5.05 2.89
-20 6 -9 -2.98 3.62
-20 6 -10 2.17 2.43
20 -8 -5 -0.54 2.50
20 -8 -4 -7.73 4.48
20 -8 -3 24.50 5.57
20 -8 -2 66.04 8.26
20 8 -2 72.94 7.92
20 -8 -1 -2.11 3.48
20 8 -1 0.92 2.34
20 -8 -1 -6.22 3.20
20 8 0 -8.42 3.17
20 8 0 -0.77 2.05
20 -8 0 -0.94 3.19
20 8 1 28.73 5.31
20 8 1 31.59 5.51
20 -8 1 26.27 5.23
20 8 2 181.56 12.63
20 8 2 199.06 12.92
20 -8 2 197.23 13.75
20 8 3 -0.09 2.35
20 -8 3 -0.17 2.72
20 -8 4 27.27 5.54
20 8 4 27.54 4.72
20 -8 5 7.61 3.29
-21 -1 9 15.57 5.74
21 1 -9 6.93 3.01
21 1 -8 190.31 12.76
21 -1 -8 192.52 13.11
21 1 -8 190.46 13.34
21 -1 -8 180.33 12.81
-21 1 8 177.64 15.08
-21 -1 8 203.52 16.19
-21 1 7 0.56 2.97
-21 -1 7 2.85 4.37
21 1 -7 2.48 2.32
21 -1 -7 1.28 2.59
21 1 -7 2.17 2.78
21 -1 -7 2.47 2.57
-21 1 6 5.75 4.52
-21 -1 6 4.13 4.12
21 1 -6 5.86 3.13
21 -1 -6 -0.87 2.85
21 1 -6 1.97 3.21
21 -1 -6 3.12 3.03
-21 1 5 40.93 7.50
-21 -1 5 50.33 8.59
21 1 -5 54.01 6.89
21 -1 -5 59.25 7.42
21 1 -5 44.72 6.70
21 -1 -5 49.97 7.09
21 1 -4 144.59 10.72
21 -1 -4 124.05 10.26
21 1 -4 148.86 11.52
21 -1 -4 142.00 11.34
-21 1 4 120.52 12.15
-21 -1 4 144.13 13.49
-21 1 3 7.04 3.70
-21 -1 3 16.67 5.70
21 1 -3 14.50 3.83
21 -1 -3 14.80 4.07
21 1 -3 13.74 4.00
21 -1 -3 11.12 3.67
-21 1 2 40.50 7.21
-21 -1 2 37.89 7.13
21 1 -2 48.20 6.33
21 -1 -2 34.67 5.50
21 1 -2 48.57 6.89
21 -1 -2 38.38 6.29
-21 1 1 2.55 3.22
-21 -1 1 14.15 5.21
21 1 -1 6.16 2.62
21 -1 -1 11.07 3.59
21 1 -1 8.56 3.53
21 -1 -1 4.71 2.66
-21 1 0 4.93 3.30
-21 -1 0 8.75 4.20
21 1 0 5.50 2.76
21 -1 0 3.50 2.21
21 1 0 6.67 2.73
21 -1 0 5.61 2.98
-21 1 -1 3.89 3.47
-21 -1 -1 4.03 3.53
21 1 1 5.08 2.45
21 -1 1 2.71 2.63
21 1 1 -0.81 2.45
21 -1 1 -2.22 2.50
-21 1 -2 10.67 4.42
-21 -1 -2 12.26 4.84
21 1 2 10.35 3.03
21 -1 2 8.96 3.18
21 1 2 8.09 3.39
21 -1 2 5.87 3.14
21 1 3 172.50 10.97
21 -1 3 168.06 11.45
21 1 3 154.70 12.35
21 -1 3 167.03 12.73
-21 1 -3 172.56 13.59
-21 -1 -3 177.49 14.36
21 1 4 27.06 5.94
21 -1 4 40.93 6.71
-21 1 -4 41.42 7.17
-21 -1 -4 42.17 7.35
21 1 4 37.91 5.35
21 -1 4 34.81 5.41
21 1 5 18.83 4.66
21 -1 5 19.52 4.98
-21 1 -5 21.71 5.40
-21 -1 -5 18.96 5.38
21 1 5 15.80 3.66
21 -1 5 10.56 3.41
21 1 6 234.48 12.43
21 -1 6 232.58 13.18
-21 1 -6 237.20 15.44
21 1 6 246.47 15.48
-21 -1 -6 242.36 16.22
21 1 7 114.53 10.86
21 1 7 116.68 8.80
21 -1 7 108.26 9.04
-21 1 -7 115.12 10.90
-21 -1 -7 92.77 10.33
21 1 8 66.78 6.63
21 -1 8 67.10 7.16
-21 1 -8 69.34 8.37
-21 -1 -8 76.93 9.39
-21 1 -9 -2.89 3.48
-21 -1 -9 -3.40 3.19
21 -1 9 -2.15 2.67
-21 1 -10 4.44 2.89
-21 -1 -10 14.96 4.47
21 -1 10 9.13 3.42
21 -1 11 82.89 7.81
-21 1 -11 73.23 8.37
-21 -1 -11 83.27 9.48
-21 1 -12 1.79 2.35
-21 -1 -12 1.87 3.00
-21 1 -13 3.57 2.50
-21 -1 -13 1.76 2.54
-21 -3 13 8.58 3.78
-21 -3 12 5.96 3.90
-21 -3 11 13.13 4.70
-21 -3 10 5.11 3.89
-21 -3 9 10.87 4.25
21 3 -8 8.48 3.33
-21 -3 8 14.25 4.56
21 -3 -8 18.32 4.35
21 3 -7 19.60 4.37
-21 -3 7 28.10 6.30
21 -3 -7 14.98 4.09
21 3 -6 315.80 15.93
21 -3 -6 312.22 16.75
-21 -3 6 291.13 17.23
21 3 -6 294.05 16.58
21 -3 -6 277.62 16.00
21 3 -5 175.67 11.85
21 -3 -5 191.56 13.15
-21 -3 5 169.49 13.36
21 3 -5 178.95 12.84
21 -3 -5 157.46 12.09
-21 3 5 193.97 15.28
-21 3 4 21.95 5.88
21 3 -4 25.29 4.84
-21 -3 4 19.36 5.53
21 -3 -4 20.07 4.69
21 3 -4 11.52 3.62
21 -3 -4 14.59 3.75
21 3 -3 148.06 10.55
21 -3 -3 145.86 11.40
-21 -3 3 141.56 12.17
21 3 -3 127.85 10.70
21 -3 -3 119.60 10.58
-21 3 3 142.38 12.87
-21 3 2 11.50 4.45
21 3 -2 8.55 2.95
-21 -3 2 10.18 4.47
21 -3 -2 12.84 3.68
21 3 -2 10.16 3.72
21 -3 -2 12.45 3.90
21 3 -1 164.90 10.84
21 -3 -1 185.62 12.75
-21 -3 1 183.32 13.93
21 3 -1 193.88 13.24
21 -3 -1 149.28 12.04
-21 3 1 177.49 14.37
21 3 0 124.84 9.42
21 -3 0 119.37 10.26
-21 -3 0 118.80 11.68
21 3 0 125.64 10.69
21 -3 0 116.34 10.63
-21 3 0 110.36 11.15
-21 3 -1 21.97 5.69
21 3 1 17.81 3.92
-21 -3 -1 26.46 6.23
21 -3 1 23.00 4.84
21 3 1 17.45 4.22
21 -3 1 14.54 4.29
-21 3 -2 41.42 6.89
21 3 2 37.37 5.21
-21 -3 -2 30.85 6.20
21 -3 2 32.99 5.67
21 3 2 36.24 5.90
21 -3 2 32.09 5.85
21 -3 3 -1.37 3.16
-21 3 -3 2.95 3.33
21 3 3 -1.54 2.12
-21 -3 -3 -1.58 3.44
21 -3 3 0.09 2.22
21 3 3 -0.47 3.18
21 3 4 168.79 10.34
21 -3 4 164.10 11.86
21 3 4 166.77 12.51
-21 3 -4 164.59 13.14
21 -3 4 153.20 12.44
21 -3 5 38.53 6.79
-21 3 -5 34.10 6.31
21 3 5 33.19 4.74
21 -3 5 36.46 5.84
21 3 5 39.94 6.58
21 -3 6 81.95 8.38
-21 3 -6 88.63 9.57
21 3 6 79.58 9.10
21 3 7 9.49 3.41
21 -3 7 3.40 1.87
-21 3 -7 13.19 3.83
21 -3 8 5.14 2.33
-21 3 -8 5.63 3.33
21 -3 9 4.89 2.51
-21 3 -9 17.52 5.08
21 -3 10 75.98 7.91
-21 3 -10 69.54 8.30
-21 3 -11 2.03 2.52
21 -3 11 8.25 3.35
-21 3 -12 -3.32 3.12
21 -3 12 -2.39 2.51
21 -3 13 1.33 2.14
21 -5 -8 1.07 2.62
21 5 -7 2.14 2.00
21 -5 -7 1.53 2.82
21 5 -6 35.85 5.69
21 -5 -6 26.96 5.66
21 5 -5 80.05 8.04
21 -5 -5 75.62 8.54
21 5 -4 11.49 3.53
21 -5 -4 7.29 2.83
21 5 -3 -2.22 2.19
21 5 -3 -0.62 2.52
21 -5 -3 -0.95 2.40
21 5 -2 92.33 8.43
21 5 -2 116.84 10.28
21 -5 -2 89.43 9.22
21 5 -1 -0.49 2.27
21 5 -1 3.50 2.44
21 -5 -1 -1.06 2.96
21 5 0 81.28 7.63
21 5 0 79.21 8.55
21 -5 0 77.10 8.60
21 5 1 130.21 9.42
21 5 1 120.18 10.64
21 5 1 134.72 11.17
21 -5 1 115.16 10.84
21 5 2 45.58 6.81
21 5 2 56.89 7.46
21 -5 2 42.84 6.81
21 5 3 111.05 10.48
21 5 3 112.45 10.29
-21 5 -3 115.15 11.20
21 -5 3 93.24 9.76
21 -5 4 39.70 6.64
-21 5 -4 54.59 8.00
21 5 4 42.19 6.70
21 5 4 44.59 6.71
21 5 5 295.55 16.46
-21 5 -5 308.40 17.87
-21 5 -6 53.03 7.94
-21 5 -7 11.20 3.81
-21 5 -8 6.58 3.63
-21 5 -9 119.31 10.93
-21 5 -10 9.04 3.90
21 7 -5 17.10 4.27
21 -7 -5 15.96 4.22
21 7 -4 3.75 2.53
21 -7 -4 1.48 2.61
21 -7 -3 176.45 13.07
21 -7 -2 25.07 5.16
21 7 -1 68.90 7.72
21 -7 -1 59.39 7.83
21 7 0 126.01 10.56
21 -7 0 119.56 11.05
21 7 1 10.55 3.73
21 -7 1 9.38 3.62
22 0 -5 -0.77 2.62
22 0 -4 16.77 4.31
22 0 -3 1.79 2.04
22 0 -2 339.81 16.71
22 0 -2 329.72 17.73
-22 0 2 355.37 20.61
-22 0 1 3.09 4.15
22 0 -1 -0.90 2.05
22 0 -1 -0.56 3.11
22 0 0 76.11 7.92
22 0 0 72.76 8.58
-22 0 0 77.80 9.73
-22 0 -1 -2.05 2.87
22 0 1 1.43 1.73
22 0 1 2.09 2.45
22 0 2 224.14 13.24
22 0 2 239.08 15.19
-22 0 -3 -2.74 3.72
22 0 3 0.17 2.14
-22 0 -4 1.72 3.40
22 0 4 4.27 2.32
-22 0 -5 -6.01 4.47
22 0 5 -0.88 2.07
-22 0 -6 16.53 5.05
22 0 6 16.88 3.89
-22 0 -7 -3.11 3.37
22 0 7 2.55 2.59
22 0 8 187.35 11.58
-22 0 -8 197.57 14.62
-22 0 -9 3.86 3.11
22 0 9 4.88 2.71
-22 0 -10 539.70 23.61
-22 0 -11 6.54 4.05
-22 0 -12 190.83 13.99
-22 -2 10 161.26 13.20
-22 -2 9 23.56 6.13
-22 -2 8 58.75 8.18
-22 -2 7 158.29 13.15
22 2 -6 93.69 8.88
-22 -2 6 107.45 10.93
22 2 -5 103.24 9.29
22 2 -4 29.25 5.11
22 2 -3 16.99 3.89
22 -2 -3 23.62 5.12
22 2 -2 2.57 2.07
22 -2 -2 1.30 2.70
22 -2 -2 -0.66 2.90
22 2 -1 34.02 5.22
22 -2 -1 38.32 6.01
22 -2 -1 33.01 5.94
-22 2 0 17.64 4.90
22 2 0 4.98 2.48
22 -2 0 16.21 4.18
22 -2 0 8.42 3.72
-22 2 -1 -2.56 3.21
22 2 1 0.38 1.94
22 -2 1 -0.86 2.67
22 -2 1 -0.34 2.79
22 2 2 200.83 12.04
22 -2 2 189.48 12.70
-22 2 -2 191.38 14.71
-22 2 -3 25.84 6.07
22 2 3 17.50 4.10
22 -2 3 16.41 4.24
22 2 4 285.27 14.12
22 -2 4 304.40 15.90
-22 2 -4 271.04 17.19
-22 2 -5 11.89 4.50
22 2 5 11.18 3.38
22 -2 5 15.09 4.14
22 2 6 117.21 8.95
22 -2 6 113.46 9.67
-22 2 -6 100.15 10.36
-22 2 -7 -1.42 3.50
22 -2 7 4.46 2.94
-22 2 -8 -8.66 3.76
22 -2 8 -0.10 1.96
-22 2 -9 16.84 4.62
22 -2 9 22.34 4.70
-22 2 -10 3.75 2.91
22 -2 10 10.06 3.26
-22 2 -11 -2.00 2.88
22 -2 11 8.50 3.16
22 4 -5 1.55 2.62
22 4 -4 -2.32 2.89
22 4 -3 26.71 5.08
22 4 -2 128.20 10.04
22 4 -1 121.54 9.59
22 4 0 71.60 7.39
22 4 1 145.25 10.19
22 4 2 4.87 2.24
22 6 -4 1.76 2.30
22 6 -3 1.96 2.01
22 6 -2 34.56 5.72
22 6 -1 167.21 12.34
22 6 0 -2.59 3.21
23 1 -2 98.71 9.30
23 1 -1 0.15 2.08
23 1 0 10.53 3.22
23 -1 0 15.50 4.12
23 1 1 27.54 4.96
23 -1 1 24.83 5.04
23 1 2 11.94 3.38
23 -1 2 13.09 3.80
23 1 3 85.22 8.24
23 -1 3 89.47 8.85
23 1 4 38.63 5.67
23 -1 4 48.89 6.72
23 1 5 111.21 9.21
23 -1 5 117.80 9.96
23 1 6 9.37 2.84
23 -1 6 10.19 3.32
23 -1 7 0.36 2.35
23 -1 8 61.03 7.13
23 3 -3 16.58 4.37
23 3 -2 3.12 2.34
23 3 -1 20.04 4.18
23 3 0 28.27 4.77
23 3 1 3.67 2.17
23 3 2 22.50 4.37
24 0 5 2.66 2.69
24 2 1 31.76 5.27
24 2 2 -12.29 3.66
0 0 0 0.00 0.00
TITL Sly6212a in C2/c
REM C2/c (#15 in standard setting)
CELL 0.71073 17.650075 10.685489 21.106807 90.0000 90.1472 90.0000
ZERR 4.00 0.000556 0.000391 0.000855 0.0000 0.0032 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H N S Cl Fe Cu
UNIT 80.00 112.00 48.00 32.00 24.00 8.00 8.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2015 (Sheldrick, 2015)'
;
_shelx_hkl_checksum 31746
_shelx_res_file
;
TITL sly6212a_a.res in C2/c
sly6212a.res
created by SHELXL-2018/3 at 13:48:21 on 02-Feb-2021
REM Old TITL Sly6212a in C2/c #15
REM SHELXT solution in C2/c
REM R1 0.097, Rweak 0.006, Alpha 0.020, Orientation as input
REM Formula found by SHELXT: C27 Cl2 Cu2 Fe N8 S13
CELL 0.71073 17.65 10.686 21.107 90 90.15 90
ZERR 4 0.005 0.004 0.006 0 0.03 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cl Cu Fe N S
UNIT 80 112 24 8 8 48 32
EQIV $1 1-X,1-Y,1-Z
EQIV $2 +X,1+Y,+Z
EQIV $3 +X,1-Y,0.5+Z
EQIV $4 0.5-X,1.5-Y,1-Z
L.S. 12 0 0
PLAN 20
TEMP -173
HTAB N12 Cl4_$2
HTAB N22 Cl3_$1
HTAB N22 Cl4_$3
HTAB N12 Cl1_$4
HTAB N22 Cl1_$4
CONF
HTAB
BOND $H
list 4
fmap 2 53
acta
REM
REM
REM
WGHT 0.024000 6.463000
FVAR 0.15293
CU1 4 0.286123 0.468577 0.433094 11.00000 0.01723 0.01004 =
0.00954 0.00095 -0.00250 -0.00106
FE1 5 0.250000 0.750000 0.500000 10.50000 0.01503 0.00983 =
0.01077 0.00220 -0.00428 -0.00222
CL1 3 0.168344 0.569458 0.474775 11.00000 0.01491 0.01237 =
0.01516 -0.00157 -0.00125 -0.00204
CL3 3 0.500000 0.327456 0.250000 10.50000 0.01145 0.01369 =
0.03033 0.00000 -0.00207 0.00000
S12 7 0.323384 0.490498 0.264382 11.00000 0.02706 0.01615 =
0.01330 0.00102 0.00721 0.00689
CL4 3 0.385198 0.046336 0.237860 11.00000 0.03090 0.01704 =
0.02553 0.00316 0.00723 -0.00892
S11 7 0.325637 0.765678 0.284340 11.00000 0.02929 0.01467 =
0.01237 0.00461 0.00230 0.00004
S21 7 0.433836 0.503380 0.607568 11.00000 0.02272 0.01925 =
0.01502 -0.00082 -0.00919 0.00498
FE2 5 0.489751 0.120033 0.281831 10.50000 0.01421 0.01253 =
0.01514 -0.00214 -0.00025 -0.00041
S22 7 0.435546 0.311101 0.497608 11.00000 0.02178 0.03462 =
0.01928 -0.01118 -0.00085 0.00787
CL2 3 0.466967 0.118489 0.388219 10.50000 0.02106 0.01978 =
0.01327 -0.00443 0.00045 0.00236
N13 6 0.306321 0.615234 0.376950 11.00000 0.01353 0.01068 =
0.01390 0.00140 -0.00162 -0.00093
N23 6 0.348803 0.510565 0.509475 11.00000 0.01650 0.01306 =
0.01172 0.00235 -0.00219 -0.00225
N24 6 0.332387 0.620408 0.542550 11.00000 0.02140 0.01158 =
0.01583 -0.00015 -0.00809 -0.00127
N14 6 0.302999 0.734744 0.403965 11.00000 0.02067 0.01087 =
0.01262 0.00096 -0.00212 -0.00307
N12 6 0.312044 0.945719 0.372814 11.00000 0.04884 0.01366 =
0.01419 0.00307 0.00354 -0.00692
N22 6 0.366686 0.721229 0.637565 11.00000 0.04452 0.01718 =
0.03065 -0.00662 -0.02812 0.00913
C18 1 0.258372 0.347885 0.361740 11.00000 0.01477 0.01293 =
0.01468 -0.00426 0.00093 0.00029
AFIX 43
H18 2 0.212845 0.390748 0.351368 11.00000 -1.20000
AFIX 0
C19 1 0.261963 0.281088 0.416683 11.00000 0.02169 0.01189 =
0.01717 -0.00211 0.00028 -0.00223
AFIX 93
H19A 2 0.307121 0.237755 0.427668 11.00000 -1.20000
H19B 2 0.219307 0.277868 0.443991 11.00000 -1.20000
AFIX 0
C12 1 0.316705 0.616515 0.316005 11.00000 0.01305 0.01344 =
0.01398 0.00293 -0.00024 0.00123
C15 1 0.313209 0.823136 0.361134 11.00000 0.02342 0.01432 =
0.01325 0.00201 -0.00129 -0.00187
C22 1 0.401612 0.443074 0.536174 11.00000 0.01567 0.01781 =
0.00955 0.00266 -0.00113 -0.00190
C17 1 0.324684 0.355662 0.316923 11.00000 0.02060 0.01366 =
0.01719 0.00127 0.00385 0.00328
AFIX 23
H17A 2 0.325740 0.278716 0.290817 11.00000 -1.20000
H17B 2 0.372025 0.357827 0.342159 11.00000 -1.20000
AFIX 0
C25 1 0.372679 0.629090 0.595014 11.00000 0.02236 0.01418 =
0.01819 0.00139 -0.00909 0.00044
C27 1 0.507433 0.251918 0.552144 11.00000 0.01666 0.03031 =
0.03696 -0.00831 -0.00260 0.00926
AFIX 23
H27A 2 0.540771 0.192701 0.529327 11.00000 -1.20000
H27B 2 0.539076 0.322528 0.567109 11.00000 -1.20000
AFIX 0
C28 1 0.473709 0.187552 0.607699 11.00000 0.02579 0.01828 =
0.06146 0.01455 -0.00617 0.00405
AFIX 43
H28 2 0.444110 0.114682 0.600415 11.00000 -1.20000
AFIX 0
C29 1 0.482656 0.226157 0.666638 11.00000 0.03831 0.04291 =
0.04885 0.02926 0.00433 0.01376
AFIX 93
H29A 2 0.511977 0.298760 0.675278 11.00000 -1.20000
H29B 2 0.459775 0.181345 0.700426 11.00000 -1.20000
AFIX 0
H12A 2 0.317292 0.965929 0.410519 11.00000 0.03261
H22A 2 0.351880 0.788000 0.624075 11.00000 0.02643
H12B 2 0.327089 0.992005 0.345075 11.00000 0.03090
H22B 2 0.397168 0.723918 0.666990 11.00000 0.02309
HKLF 4
REM sly6212a_a.res in C2/c
REM wR2 = 0.0591, GooF = S = 1.069, Restrained GooF = 1.069 for all data
REM R1 = 0.0248 for 4464 Fo > 4sig(Fo) and 0.0314 for all 5036 data
REM 253 parameters refined using 0 restraints
END
WGHT 0.0240 6.4566
REM Instructions for potential hydrogen bonds
HTAB C17 Cl4
EQIV $6 x+1/2, y-1/2, z
HTAB C27 Cl1_$6
EQIV $7 -x+1, -y, -z+1
HTAB C28 Cl2_$7
HTAB N12 Cl1_$4
HTAB N22 Cl1_$4
HTAB N12 Cl4_$2
HTAB N22 Cl3_$1
HTAB N22 Cl4_$3
REM Highest difference peak 0.476, deepest hole -0.464, 1-sigma level 0.081
Q1 1 0.4071 0.0599 0.2647 11.00000 0.05 0.48
Q2 1 0.2023 0.3525 0.3369 11.00000 0.05 0.37
Q3 1 0.2040 0.2457 0.4358 11.00000 0.05 0.31
Q4 1 0.3203 0.5583 0.2998 11.00000 0.05 0.30
Q5 1 0.3206 0.5032 0.4826 11.00000 0.05 0.30
Q6 1 0.2969 0.6206 0.3398 11.00000 0.05 0.29
Q7 1 0.4039 0.0233 0.2156 11.00000 0.05 0.29
Q8 1 0.3042 0.6580 0.5231 11.00000 0.05 0.28
Q9 1 0.3600 0.5068 0.4833 11.00000 0.05 0.28
Q10 1 0.3393 0.7212 0.4387 11.00000 0.05 0.27
Q11 1 0.4190 0.4748 0.5583 11.00000 0.05 0.27
Q12 1 0.4361 0.1492 0.3844 11.00000 0.05 0.27
Q13 1 0.3835 0.4792 0.5181 11.00000 0.05 0.27
Q14 1 0.3426 0.5578 0.5250 11.00000 0.05 0.26
Q15 1 0.2445 0.2782 0.3785 11.00000 0.05 0.25
Q16 1 0.3281 0.4188 0.3964 11.00000 0.05 0.25
Q17 1 0.4010 0.5757 0.6026 11.00000 0.05 0.25
Q18 1 0.2399 1.0378 0.4004 11.00000 0.05 0.25
Q19 1 0.3986 0.7408 0.6169 11.00000 0.05 0.24
Q20 1 0.1990 0.5612 0.4231 11.00000 0.05 0.24
;
_shelx_res_checksum 4463
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
Cu Cu1 0.28612(2) 0.46858(2) 0.43309(2) 0.01228(6) Uani d 1 . .
Fe Fe1 0.250000 0.750000 0.500000 0.01189(8) Uani d 1 . .
Cl Cl1 0.16834(2) 0.56946(4) 0.47478(2) 0.01415(9) Uani d 1 . .
Cl Cl3 0.500000 0.32746(6) 0.250000 0.01849(13) Uani d 1 . .
S S12 0.32338(3) 0.49050(4) 0.26438(2) 0.01882(10) Uani d 1 . .
Cl Cl4 0.38520(3) 0.04634(4) 0.23786(2) 0.02448(11) Uani d 1 . .
S S11 0.32564(3) 0.76568(4) 0.28434(2) 0.01878(10) Uani d 1 . .
S S21 0.43384(3) 0.50338(5) 0.60757(2) 0.01901(10) Uani d 1 . .
Fe Fe2 0.48975(3) 0.12003(5) 0.28183(2) 0.01396(11) Uani d 0.5 . .
S S22 0.43555(3) 0.31110(5) 0.49761(2) 0.02523(12) Uani d 1 . .
Cl Cl2 0.46697(5) 0.11849(9) 0.38822(4) 0.01803(18) Uani d 0.5 . .
N N13 0.30632(8) 0.61523(13) 0.37695(7) 0.0127(3) Uani d 1 . .
N N23 0.34880(8) 0.51057(14) 0.50948(7) 0.0138(3) Uani d 1 . .
N N24 0.33239(9) 0.62041(14) 0.54255(7) 0.0163(3) Uani d 1 . .
N N14 0.30300(9) 0.73474(14) 0.40397(7) 0.0147(3) Uani d 1 . .
N N12 0.31204(12) 0.94572(16) 0.37281(9) 0.0256(4) Uani d 1 . .
N N22 0.36669(12) 0.72123(18) 0.63756(10) 0.0308(5) Uani d 1 . .
C C18 0.25837(10) 0.34788(17) 0.36174(8) 0.0141(3) Uani d 1 . .
H H18 0.212845 0.390748 0.351368 0.017 Uiso calc 1 . .
C C19 0.26196(11) 0.28109(17) 0.41668(9) 0.0169(4) Uani d 1 . .
H H19A 0.307121 0.237755 0.427668 0.020 Uiso calc 1 . .
H H19B 0.219307 0.277868 0.443991 0.020 Uiso calc 1 . .
C C12 0.31671(10) 0.61652(17) 0.31601(8) 0.0135(3) Uani d 1 . .
C C15 0.31321(11) 0.82314(17) 0.36113(9) 0.0170(4) Uani d 1 . .
C C22 0.40161(10) 0.44307(17) 0.53617(8) 0.0143(3) Uani d 1 . .
C C17 0.32468(11) 0.35566(17) 0.31692(9) 0.0171(4) Uani d 1 . .
H H17A 0.325740 0.278716 0.290817 0.021 Uiso calc 1 . .
H H17B 0.372025 0.357827 0.342159 0.021 Uiso calc 1 . .
C C25 0.37268(11) 0.62909(18) 0.59501(9) 0.0183(4) Uani d 1 . .
C C27 0.50743(11) 0.2519(2) 0.55214(11) 0.0280(5) Uani d 1 . .
H H27A 0.540771 0.192701 0.529327 0.034 Uiso calc 1 . .
H H27B 0.539076 0.322528 0.567109 0.034 Uiso calc 1 . .
C C28 0.47371(13) 0.1876(2) 0.60770(13) 0.0352(6) Uani d 1 . .
H H28 0.444110 0.114682 0.600415 0.042 Uiso calc 1 . .
C C29 0.48266(15) 0.2262(3) 0.66664(14) 0.0433(7) Uani d 1 . .
H H29A 0.511977 0.298760 0.675278 0.052 Uiso calc 1 . .
H H29B 0.459775 0.181345 0.700426 0.052 Uiso calc 1 . .
H H12A 0.3173(15) 0.966(2) 0.4105(13) 0.033(7) Uiso d 1 . .
H H22A 0.3519(14) 0.788(2) 0.6241(12) 0.026(7) Uiso d 1 . .
H H12B 0.3271(15) 0.992(3) 0.3451(13) 0.031(7) Uiso d 1 . .
H H22B 0.3972(14) 0.724(2) 0.6670(12) 0.023(6) 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
Cu1 0.01723(11) 0.01004(11) 0.00954(11) -0.00106(8) -0.00250(8) 0.00095(8)
Fe1 0.01503(17) 0.00983(17) 0.01077(18) -0.00222(13) -0.00428(13) 0.00220(13)
Cl1 0.01491(19) 0.0124(2) 0.0152(2) -0.00204(15) -0.00125(15) -0.00157(16)
Cl3 0.0115(3) 0.0137(3) 0.0303(4) 0.000 -0.0021(2) 0.000
S12 0.0271(2) 0.0161(2) 0.0133(2) 0.00689(18) 0.00721(18) 0.00102(17)
Cl4 0.0309(3) 0.0170(2) 0.0255(3) -0.00892(18) 0.0072(2) 0.00316(19)
S11 0.0293(2) 0.0147(2) 0.0124(2) 0.00004(18) 0.00230(18) 0.00461(17)
S21 0.0227(2) 0.0193(2) 0.0150(2) 0.00498(18) -0.00919(18) -0.00082(18)
Fe2 0.0142(2) 0.0125(2) 0.0151(3) -0.00041(18) -0.00025(19) -0.0021(2)
S22 0.0218(2) 0.0346(3) 0.0193(3) 0.0079(2) -0.00085(19) -0.0112(2)
Cl2 0.0211(4) 0.0198(4) 0.0133(4) 0.0024(3) 0.0005(3) -0.0044(3)
N13 0.0135(7) 0.0107(7) 0.0139(7) -0.0009(5) -0.0016(6) 0.0014(6)
N23 0.0165(7) 0.0131(7) 0.0117(7) -0.0023(6) -0.0022(6) 0.0023(6)
N24 0.0214(8) 0.0116(7) 0.0158(8) -0.0013(6) -0.0081(6) -0.0001(6)
N14 0.0207(8) 0.0109(7) 0.0126(7) -0.0031(6) -0.0021(6) 0.0010(6)
N12 0.0488(12) 0.0137(8) 0.0142(9) -0.0069(8) 0.0035(8) 0.0031(7)
N22 0.0445(12) 0.0172(9) 0.0307(11) 0.0091(8) -0.0281(9) -0.0066(8)
C18 0.0148(8) 0.0129(8) 0.0147(9) 0.0003(6) 0.0009(7) -0.0043(7)
C19 0.0217(9) 0.0119(8) 0.0172(9) -0.0022(7) 0.0003(7) -0.0021(7)
C12 0.0130(8) 0.0134(8) 0.0140(9) 0.0012(6) -0.0002(6) 0.0029(7)
C15 0.0234(9) 0.0143(9) 0.0133(9) -0.0019(7) -0.0013(7) 0.0020(7)
C22 0.0157(8) 0.0178(9) 0.0095(8) -0.0019(7) -0.0011(6) 0.0027(7)
C17 0.0206(9) 0.0137(9) 0.0172(9) 0.0033(7) 0.0039(7) 0.0013(7)
C25 0.0224(9) 0.0142(9) 0.0182(9) 0.0004(7) -0.0091(7) 0.0014(7)
C27 0.0167(9) 0.0303(12) 0.0370(13) 0.0093(8) -0.0026(8) -0.0083(10)
C28 0.0258(11) 0.0183(11) 0.0615(18) 0.0040(8) -0.0062(11) 0.0146(11)
C29 0.0383(14) 0.0429(15) 0.0488(17) 0.0138(11) 0.0043(12) 0.0293(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -10 18 0.2805
-8 11 18 0.3776
9 10 -18 0.2655
17 -5 19 0.1609
-7 14 9 0.3604
-17 10 -10 0.3183
17 -8 14 0.1898
-24 1 -8 0.1687
23 1 10 0.2065
21 -8 0 0.2510
-22 8 0 0.2475
-24 -3 1 0.1950
23 6 1 0.2582
22 -6 -9 0.2852
-13 11 12 0.3321
-11 -13 4 0.3383
16 10 -11 0.2560
-18 -6 16 0.2590
-2 1 -30 0.2079
4 -8 24 0.2453
-16 1 -23 0.2082
-1 -12 -18 0.3624
12 5 24 0.3522
20 -2 17 0.1592
20 -7 9 0.1887
-24 -4 -1 0.1836
-19 -8 10 0.2253
3 -14 7 0.3371
3 1 -29 0.2049
-8 13 -11 0.3489
19 -9 9 0.1882
20 -4 16 0.1337
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
N13 Cu1 Cl1 . . 91.16(5) ?
N13 Cu1 N23 . . 101.69(6) ?
N13 Cu1 C18 . . 95.79(7) ?
N13 Cu1 C19 . . 134.00(7) ?
N23 Cu1 Cl1 . . 94.48(5) ?
N23 Cu1 C18 . . 149.99(7) ?
N23 Cu1 C19 . . 117.57(7) ?
C18 Cu1 Cl1 . . 109.48(5) ?
C18 Cu1 C19 . . 38.64(7) ?
C19 Cu1 Cl1 . . 107.68(6) ?
Cl1 Fe1 Cl1 7_566 . 180.0 ?
N24 Fe1 Cl1 7_566 . 91.09(5) ?
N24 Fe1 Cl1 . 7_566 91.09(5) ?
N24 Fe1 Cl1 7_566 7_566 88.91(5) ?
N24 Fe1 Cl1 . . 88.91(5) ?
N24 Fe1 N24 . 7_566 180.0 ?
N24 Fe1 N14 7_566 . 87.34(6) ?
N24 Fe1 N14 . 7_566 87.34(6) ?
N24 Fe1 N14 7_566 7_566 92.66(6) ?
N24 Fe1 N14 . . 92.66(6) ?
N14 Fe1 Cl1 7_566 7_566 89.59(4) ?
N14 Fe1 Cl1 . 7_566 90.41(4) ?
N14 Fe1 Cl1 . . 89.59(4) ?
N14 Fe1 Cl1 7_566 . 90.41(4) ?
N14 Fe1 N14 . 7_566 180.00(10) ?
Fe1 Cl1 Cu1 . . 85.83(3) ?
Fe2 Cl3 Fe2 2_655 . 34.88(3) ?
C12 S12 C17 . . 103.45(9) ?
Fe2 Cl4 Fe2 . 2_655 35.07(3) ?
C12 S11 C15 . . 87.35(9) ?
C22 S21 C25 . . 87.29(9) ?
Cl3 Fe2 Cl4 . 2_655 101.08(3) ?
Cl4 Fe2 Cl3 . . 106.51(3) ?
Cl4 Fe2 Cl4 . 2_655 125.63(4) ?
Cl4 Fe2 Cl2 . . 105.17(4) ?
Fe2 Fe2 Cl3 2_655 . 72.560(16) ?
Fe2 Fe2 Cl4 2_655 2_655 65.68(5) ?
Fe2 Fe2 Cl4 2_655 . 79.25(5) ?
Fe2 Fe2 Cl2 2_655 . 175.07(6) ?
Cl2 Fe2 Cl3 . . 107.79(3) ?
Cl2 Fe2 Cl4 . 2_655 109.58(4) ?
C22 S22 C27 . . 103.07(10) ?
N14 N13 Cu1 . . 117.80(11) ?
C12 N13 Cu1 . . 128.41(12) ?
C12 N13 N14 . . 113.56(14) ?
N24 N23 Cu1 . . 118.40(11) ?
C22 N23 Cu1 . . 128.01(13) ?
C22 N23 N24 . . 113.42(15) ?
N23 N24 Fe1 . . 117.59(11) ?
C25 N24 Fe1 . . 130.84(13) ?
C25 N24 N23 . . 111.53(15) ?
N13 N14 Fe1 . . 116.93(10) ?
C15 N14 Fe1 . . 128.72(13) ?
C15 N14 N13 . . 111.58(15) ?
C15 N12 H12A . . 115.6(18) ?
C15 N12 H12B . . 117.4(18) ?
H12A N12 H12B . . 120(3) ?
C25 N22 H22A . . 116.0(17) ?
C25 N22 H22B . . 118.8(17) ?
H22A N22 H22B . . 116(2) ?
Cu1 C18 H18 . . 93.8 ?
C19 C18 Cu1 . . 72.10(11) ?
C19 C18 H18 . . 119.1 ?
C19 C18 C17 . . 121.85(17) ?
C17 C18 Cu1 . . 104.04(12) ?
C17 C18 H18 . . 119.1 ?
Cu1 C19 H19A . . 104.9 ?
Cu1 C19 H19B . . 95.5 ?
C18 C19 Cu1 . . 69.26(11) ?
C18 C19 H19A . . 120.0 ?
C18 C19 H19B . . 120.0 ?
H19A C19 H19B . . 120.0 ?
S11 C12 S12 . . 117.66(10) ?
N13 C12 S12 . . 128.52(14) ?
N13 C12 S11 . . 113.82(13) ?
N14 C15 S11 . . 113.67(14) ?
N14 C15 N12 . . 125.04(18) ?
N12 C15 S11 . . 121.25(15) ?
S21 C22 S22 . . 126.65(11) ?
N23 C22 S21 . . 113.71(14) ?
N23 C22 S22 . . 119.56(14) ?
S12 C17 H17A . . 108.6 ?
S12 C17 H17B . . 108.6 ?
C18 C17 S12 . . 114.67(13) ?
C18 C17 H17A . . 108.6 ?
C18 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.6 ?
N24 C25 S21 . . 113.96(14) ?
N24 C25 N22 . . 124.95(18) ?
N22 C25 S21 . . 121.03(15) ?
S22 C27 H27A . . 109.1 ?
S22 C27 H27B . . 109.1 ?
H27A C27 H27B . . 107.9 ?
C28 C27 S22 . . 112.29(15) ?
C28 C27 H27A . . 109.1 ?
C28 C27 H27B . . 109.1 ?
C27 C28 H28 . . 118.2 ?
C29 C28 C27 . . 123.5(2) ?
C29 C28 H28 . . 118.2 ?
C28 C29 H29A . . 120.0 ?
C28 C29 H29B . . 120.0 ?
H29A C29 H29B . . 120.0 ?
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
Cu1 Cl1 . 2.5034(8) ?
Cu1 N13 . 1.9974(15) ?
Cu1 N23 . 2.0037(17) ?
Cu1 C18 . 2.0415(18) ?
Cu1 C19 . 2.0773(19) ?
Fe1 Cl1 . 2.4655(8) ?
Fe1 Cl1 7_566 2.4655(8) ?
Fe1 N24 7_566 2.1982(16) ?
Fe1 N24 . 2.1982(16) ?
Fe1 N14 7_566 2.2406(16) ?
Fe1 N14 . 2.2406(16) ?
Cl3 Fe2 2_655 2.3233(11) ?
Cl3 Fe2 . 2.3233(11) ?
S12 C12 . 1.7364(19) ?
S12 C17 . 1.8183(19) ?
Cl4 Fe2 2_655 2.3811(9) ?
Cl4 Fe2 . 2.2086(10) ?
S11 C12 . 1.7357(19) ?
S11 C15 . 1.748(2) ?
S21 C22 . 1.7335(19) ?
S21 C25 . 1.743(2) ?
Fe2 Fe2 2_655 1.3925(11) ?
Fe2 Cl2 . 2.2823(12) ?
S22 C22 . 1.7357(19) ?
S22 C27 . 1.824(2) ?
N13 N14 . 1.400(2) ?
N13 C12 . 1.300(2) ?
N23 N24 . 1.396(2) ?
N23 C22 . 1.305(2) ?
N24 C25 . 1.318(2) ?
N14 C15 . 1.320(2) ?
N12 C15 . 1.333(3) ?
N12 H12A . 0.83(3) ?
N12 H12B . 0.81(3) ?
N22 C25 . 1.337(3) ?
N22 H22A . 0.81(3) ?
N22 H22B . 0.82(3) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.363(3) ?
C18 C17 . 1.509(2) ?
C19 H19A . 0.9500 ?
C19 H19B . 0.9500 ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 C28 . 1.485(3) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.320(4) ?
C29 H29A . 0.9500 ?
C29 H29B . 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
N12 H12A Cl1 7_566 0.83(3) 2.46(3) 3.239(2) 156(2) yes
N22 H22A Cl1 7_566 0.81(3) 2.61(3) 3.317(2) 147(2) yes
N12 H12B Cl4 1_565 0.81(3) 2.55(3) 3.310(2) 156(2) yes
N22 H22B Cl3 5_666 0.82(3) 2.58(3) 3.378(2) 165(2) yes
N22 H22B Cl4 6_566 0.82(3) 2.88(2) 3.279(2) 111.9(19) 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
Cu1 N13 N14 Fe1 . . . . -13.63(16) ?
Cu1 N13 N14 C15 . . . . -176.46(12) ?
Cu1 N13 C12 S12 . . . . -5.3(3) ?
Cu1 N13 C12 S11 . . . . 175.42(9) ?
Cu1 N23 N24 Fe1 . . . . -8.43(16) ?
Cu1 N23 N24 C25 . . . . 173.45(13) ?
Cu1 N23 C22 S21 . . . . -171.90(9) ?
Cu1 N23 C22 S22 . . . . 11.1(2) ?
Cu1 C18 C17 S12 . . . . -80.25(14) ?
Fe1 N24 C25 S21 . . . . -177.65(9) ?
Fe1 N24 C25 N22 . . . . 5.3(3) ?
Fe1 N14 C15 S11 . . . . -159.02(9) ?
Fe1 N14 C15 N12 . . . . 18.8(3) ?
S22 C27 C28 C29 . . . . -117.7(2) ?
N13 N14 C15 S11 . . . . 1.3(2) ?
N13 N14 C15 N12 . . . . 179.10(19) ?
N23 N24 C25 S21 . . . . 0.1(2) ?
N23 N24 C25 N22 . . . . -176.95(19) ?
N24 N23 C22 S21 . . . . 3.17(19) ?
N24 N23 C22 S22 . . . . -173.86(12) ?
N14 N13 C12 S12 . . . . -179.44(13) ?
N14 N13 C12 S11 . . . . 1.23(19) ?
C19 C18 C17 S12 . . . . -157.68(15) ?
C12 S12 C17 C18 . . . . 55.41(16) ?
C12 S11 C15 N14 . . . . -0.52(15) ?
C12 S11 C15 N12 . . . . -178.44(18) ?
C12 N13 N14 Fe1 . . . . 161.22(12) ?
C12 N13 N14 C15 . . . . -1.6(2) ?
C15 S11 C12 S12 . . . . -179.84(12) ?
C15 S11 C12 N13 . . . . -0.43(15) ?
C22 S21 C25 N24 . . . . 1.29(15) ?
C22 S21 C25 N22 . . . . 178.51(19) ?
C22 S22 C27 C28 . . . . 75.92(18) ?
C22 N23 N24 Fe1 . . . . 175.99(12) ?
C22 N23 N24 C25 . . . . -2.1(2) ?
C17 S12 C12 S11 . . . . 172.23(10) ?
C17 S12 C12 N13 . . . . -7.08(19) ?
C17 C18 C19 Cu1 . . . . 95.71(16) ?
C25 S21 C22 S22 . . . . 174.24(13) ?
C25 S21 C22 N23 . . . . -2.53(14) ?
C27 S22 C22 S21 . . . . 2.68(15) ?
C27 S22 C22 N23 . . . . 179.28(15) ?
_cod_database_fobs_code 2022369