#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:07:00 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312657.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_2312657
loop_
_publ_author_name
'Blockhaus, Tobias'
'Sünkel, Karlheinz'
_publ_section_title
;
Molecular and crystal structures of six poly(arylsulfinyl)- and
poly(arylsulfanyl)ferrocenes.
;
_journal_coeditor_code UX3008
_journal_issue 'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first 716
_journal_page_last 727
_journal_paper_doi 10.1107/S2053229624009318
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Fe (C5 H5) (C17 H13 S2)]'
_chemical_formula_moiety 'C22 H18 Fe S2'
_chemical_formula_sum 'C22 H18 Fe S2'
_chemical_formula_weight 402.33
_chemical_name_systematic
;
1,2-Bis(phenylsulfanyl)ferrocene
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 31
_space_group_name_Hall 'P 2ac -2'
_space_group_name_H-M_alt 'P m n 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.0977(11)
_cell_length_b 7.1607(5)
_cell_length_c 8.8504(5)
_cell_measurement_reflns_used 3015
_cell_measurement_temperature 110(2)
_cell_measurement_theta_max 29.5768
_cell_measurement_theta_min 2.8446
_cell_volume 893.44(11)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 110(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker D8 VENTURE'
_diffrn_measurement_method 'mix of omega and phi scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0405
_diffrn_reflns_av_unetI/netI 0.0429
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 9831
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.577
_diffrn_reflns_theta_min 3.660
_diffrn_source 'rotating anode generator'
_exptl_absorpt_coefficient_mu 1.079
_exptl_absorpt_correction_T_max 0.7459
_exptl_absorpt_correction_T_min 0.6820
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.496
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 416
_exptl_crystal_size_max 0.100
_exptl_crystal_size_mid 0.080
_exptl_crystal_size_min 0.050
_refine_diff_density_max 0.300
_refine_diff_density_min -0.310
_refine_ls_abs_structure_details
;
Flack x determined using 1069 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.018(9)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.053
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 118
_refine_ls_number_reflns 2561
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.053
_refine_ls_R_factor_all 0.0276
_refine_ls_R_factor_gt 0.0250
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.1142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0580
_refine_ls_wR_factor_ref 0.0598
_reflns_number_gt 2426
_reflns_number_total 2561
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ux3008.cif
_cod_data_source_block comp_5
_cod_depositor_comments
'Adding full bibliography for 2312653--2312658.cif.'
_cod_database_code 2312657
_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 0.900
_shelx_estimated_absorpt_t_max 0.948
_shelx_hkl_file
;
0 -1 0 1131.84 62.62
0 2 0 576.17 30.96
0 -2 0 539.10 30.86
0 -2 0 530.16 32.64
0 2 0 563.22 33.11
0 3 0 374.53 26.81
0 3 0 354.67 23.68
0 -3 0 397.14 27.07
0 -3 0 382.25 24.40
0 4 0 117.09 12.36
0 4 0 125.93 15.28
0 -4 0 149.84 13.57
0 -4 0 133.38 15.05
0 -5 0 2802.91 139.67
0 5 0 2436.37 143.41
0 6 0 2415.55 137.23
0 -6 0 2367.85 130.03
0 7 0 2050.41 123.38
0 -7 0 2015.05 114.95
0 8 0 1467.66 99.49
0 -8 0 1498.05 90.55
0 -9 0 39.76 15.66
0 -9 0 39.21 15.87
0 0 -1 0.51 0.79
0 0 1 0.01 0.43
0 0 -1 -0.17 0.29
0 1 1 2744.53 140.49
0 1 -1 3039.87 152.48
0 -1 1 2739.88 151.40
0 -2 -1 4654.96 238.91
0 -2 1 4536.43 249.78
0 2 -1 4812.47 250.95
0 2 1 4830.18 239.79
0 -3 -1 4198.84 220.45
0 -3 1 4190.40 219.23
0 3 1 4222.38 216.06
0 3 -1 4722.20 220.71
0 -3 1 4253.71 217.54
0 3 -1 4548.29 217.78
0 3 1 4127.38 220.48
0 -4 -1 1716.68 89.86
0 -4 1 1494.75 86.93
0 -4 1 1521.93 84.55
0 4 -1 1550.83 87.90
0 -4 -1 1566.14 83.64
0 4 -1 1560.74 84.32
0 4 1 1502.77 83.13
0 4 1 1484.90 88.36
0 5 -1 900.72 54.86
0 -5 -1 882.35 49.33
0 5 1 653.18 51.61
0 -5 1 724.28 48.48
0 -6 1 16.05 7.64
0 -6 -1 15.98 6.72
0 6 -1 25.31 10.18
0 6 1 10.56 8.60
0 -7 -1 202.00 21.06
0 7 -1 175.60 24.31
0 -7 1 181.48 20.68
0 7 1 156.82 24.01
0 8 1 273.25 35.03
0 -8 1 350.68 32.79
0 -8 -1 412.86 33.43
0 8 -1 400.99 39.67
0 -8 -1 368.97 39.37
0 9 -1 360.78 39.80
0 -9 -1 311.65 30.35
0 -9 -1 256.75 35.38
0 -9 1 256.64 29.71
0 -9 1 257.19 34.44
0 0 -2 3314.08 171.46
0 0 2 3249.70 171.35
0 -1 2 3849.13 208.71
0 -1 -2 3773.58 193.28
0 1 -2 3932.05 211.25
0 1 2 3983.64 193.88
0 -2 -2 2579.61 134.19
0 -2 2 2777.52 135.72
0 2 2 2744.05 134.44
0 -2 2 2831.47 136.71
0 2 2 2700.62 138.04
0 -2 -2 2578.49 137.63
0 2 -2 2645.92 136.16
0 2 -2 2578.65 135.59
0 -2 -2 2630.15 134.22
0 -3 -2 41.57 8.98
0 -3 -2 52.48 6.65
0 -3 2 63.27 8.35
0 3 2 49.62 9.85
0 -3 -2 44.82 6.02
0 -3 2 53.53 7.88
0 3 -2 51.88 7.98
0 -4 2 794.22 48.08
0 -4 -2 698.87 46.26
0 -4 -2 813.37 44.82
0 4 -2 689.34 47.50
0 4 2 779.54 50.48
0 -4 2 758.40 46.51
0 -5 -2 677.50 46.47
0 -5 2 851.40 50.55
0 5 2 845.14 55.24
0 5 -2 754.94 51.83
0 6 2 1486.01 95.62
0 6 -2 1514.48 93.91
0 -6 2 1581.30 90.31
0 -6 -2 1595.15 88.07
0 -7 2 130.84 17.70
0 7 -2 82.91 18.51
0 7 2 135.79 22.05
0 -7 -2 99.36 20.43
0 -7 -2 80.26 16.04
0 -8 -2 324.62 29.62
0 -8 -2 326.60 36.37
0 8 -2 353.60 36.63
0 -8 2 266.99 29.29
0 -9 2 22.05 12.32
0 -9 2 15.24 11.81
0 9 -2 49.40 17.25
0 -9 -2 15.32 12.36
0 -9 -2 41.18 12.15
0 0 3 -0.22 1.11
0 0 -3 -1.08 1.59
0 0 3 1.69 2.06
0 0 -3 1.55 1.41
0 1 3 1648.00 85.48
0 1 -3 1613.14 83.82
0 1 -3 1593.48 86.72
0 -1 -3 1673.95 86.26
0 -1 -3 1728.92 85.66
0 -1 -3 1746.71 86.91
0 -1 3 1691.21 83.99
0 -1 3 1643.76 86.95
0 2 -3 4548.01 226.23
0 2 -3 4728.53 228.43
0 -2 3 4725.19 226.08
0 -2 -3 4349.77 225.53
0 -2 -3 4356.95 229.14
0 -2 -3 4507.03 229.10
0 3 -3 9702.32 488.75
0 -3 -3 9999.00 491.58
0 -4 3 8389.59 424.21
0 4 3 8335.91 428.53
0 -4 -3 8725.12 421.31
0 -5 -3 503.86 32.98
0 -5 3 438.60 35.51
0 5 -3 511.23 37.24
0 5 3 478.26 39.41
0 -6 -3 668.55 44.24
0 6 3 707.77 53.33
0 -6 3 690.06 47.90
0 -6 -3 624.74 50.73
0 -7 -3 425.93 41.75
0 -7 3 450.18 37.38
0 -7 -3 449.51 34.77
0 7 -3 462.71 40.67
0 -8 3 816.64 59.04
0 -8 -3 784.82 65.92
0 8 -3 790.34 62.35
0 -8 -3 831.62 55.93
0 -9 3 755.18 64.33
0 -9 -3 825.84 57.80
0 -9 3 849.12 62.63
0 9 -3 815.57 66.94
0 -9 -3 843.62 70.19
0 0 -4 3957.35 188.27
0 0 -4 3989.30 191.42
0 0 4 3537.23 188.08
0 0 4 3706.09 191.03
0 1 4 3406.39 182.22
0 -1 4 3236.13 183.42
0 1 -4 3799.50 179.83
0 1 -4 3592.39 184.00
0 -1 -4 3817.48 182.79
0 -1 -4 3875.44 182.89
0 -1 -4 3665.53 183.14
0 2 -4 457.54 25.96
0 2 4 386.52 26.11
0 2 -4 478.98 29.30
0 -2 -4 441.32 29.30
0 -2 4 388.88 25.02
0 -2 -4 459.25 29.26
0 -2 -4 434.02 26.36
0 -2 4 369.08 27.75
0 3 -4 251.57 19.12
0 3 4 247.65 18.37
0 -3 -4 305.16 23.40
0 -3 -4 234.48 17.79
0 -3 -4 226.81 21.12
0 -3 4 219.04 19.92
0 -3 4 255.07 18.70
0 -4 4 631.42 42.14
0 -4 -4 679.72 41.01
0 4 -4 699.09 43.78
0 -4 -4 697.25 41.22
0 -4 4 600.16 43.48
0 -4 -4 742.56 48.18
0 -5 -4 569.89 37.49
0 -5 4 506.62 39.71
0 -5 -4 627.74 45.30
0 5 -4 578.36 41.13
0 -6 -4 949.93 57.31
0 -6 4 789.21 59.54
0 -6 -4 1067.69 68.73
0 6 -4 922.57 68.36
0 -7 -4 292.79 25.10
0 -7 4 204.84 25.13
0 7 -4 253.99 28.11
0 -7 -4 212.94 28.96
0 -8 -4 376.62 40.84
0 -8 -4 410.57 33.27
0 -8 4 299.54 33.78
0 8 -4 361.07 37.28
0 9 -4 44.57 15.30
0 -9 -4 29.84 15.83
0 -9 -4 28.53 10.92
0 -9 4 39.69 14.81
0 -9 4 36.74 15.91
0 0 5 5.64 3.50
0 0 -5 11.28 5.12
0 0 -5 5.00 2.29
0 -1 -5 23.71 5.34
0 -1 5 15.71 3.17
0 1 5 13.93 4.44
0 -1 -5 24.94 5.92
0 -1 5 19.54 5.97
0 1 -5 19.57 5.85
0 1 -5 25.12 3.52
0 -2 -5 1922.51 102.37
0 -2 5 2013.35 99.63
0 -2 -5 1964.81 104.34
0 -2 -5 1880.84 104.63
0 2 -5 1875.96 99.60
0 2 5 2041.59 102.71
0 -2 5 1932.77 105.26
0 -3 5 303.38 19.83
0 3 -5 250.01 19.20
0 3 5 298.81 20.48
0 -3 5 278.72 22.81
0 -3 -5 231.86 21.93
0 -3 -5 240.78 22.24
0 -3 -5 220.09 18.50
0 -4 5 238.70 21.18
0 -4 -5 201.68 16.98
0 4 -5 179.55 17.26
0 -4 -5 176.11 20.36
0 -4 -5 158.05 15.84
0 5 -5 101.25 14.38
0 -5 5 62.31 13.94
0 -5 -5 122.72 13.44
0 -5 -5 115.71 17.63
0 6 -5 413.66 34.95
0 -6 -5 430.22 39.67
0 -6 5 424.80 36.18
0 -6 -5 408.93 31.92
0 7 -5 92.18 19.48
0 -7 -5 96.36 14.40
0 -7 5 124.16 22.39
0 -7 -5 95.44 21.77
0 -8 -5 324.92 30.24
0 8 -5 309.69 34.51
0 -8 -5 446.47 44.00
0 -8 5 358.37 36.18
0 -9 -5 62.29 21.37
0 -9 5 79.50 21.26
0 -9 5 66.90 19.75
0 -9 -5 57.75 13.90
0 0 -6 3368.75 166.16
0 0 -6 3347.10 166.57
0 0 -6 3335.33 171.17
0 0 6 3202.93 170.89
0 -1 6 3049.75 154.54
0 -1 6 3180.91 161.59
0 1 6 3190.58 159.92
0 1 -6 3089.32 153.65
0 -1 -6 3227.04 158.65
0 -1 -6 2756.09 158.60
0 -1 -6 3136.44 157.72
0 -2 -6 664.30 40.08
0 -2 6 629.89 35.51
0 -2 -6 651.91 41.01
0 -2 6 658.64 42.84
0 -2 -6 603.11 43.77
0 2 -6 620.88 35.78
0 2 6 722.67 40.91
0 -3 6 10.53 4.41
0 3 -6 23.68 8.15
0 3 6 14.16 5.56
0 -3 -6 9.76 5.06
0 -3 -6 19.05 7.56
0 4 -6 417.51 29.97
0 -4 6 439.54 34.71
0 -4 6 439.93 30.01
0 -4 -6 422.01 34.80
0 -4 -6 436.77 30.48
0 5 -6 1091.39 63.74
0 -5 -6 932.94 67.71
0 -5 -6 1133.29 62.37
0 -5 6 934.45 65.68
0 -6 -6 1222.65 74.19
0 -6 6 1304.88 81.64
0 -6 -6 1286.34 84.60
0 6 -6 1235.90 77.50
0 -7 6 1628.12 100.62
0 7 -6 1736.20 99.66
0 -7 -6 1440.16 102.66
0 -7 -6 1576.94 92.65
0 -8 -6 213.13 30.27
0 -8 6 175.73 30.22
0 8 -6 222.31 26.58
0 -8 -6 245.75 23.88
0 -8 6 165.45 24.18
0 0 7 5.83 5.04
0 0 -7 5.36 2.90
0 0 -7 8.01 3.03
0 -1 -7 1106.86 61.68
0 1 7 1046.10 64.23
0 1 -7 1129.35 57.03
0 -1 -7 1084.20 62.17
0 -1 7 1214.58 67.37
0 2 -7 940.99 47.56
0 -2 -7 884.19 54.73
0 -2 7 797.59 56.48
0 -2 -7 1006.25 55.11
0 2 7 872.78 53.97
0 3 7 857.74 54.48
0 3 -7 915.09 50.62
0 -3 7 861.44 49.73
0 -3 7 918.82 59.26
0 -3 -7 1059.35 59.59
0 -4 7 727.91 43.63
0 4 7 754.00 46.17
0 4 -7 686.00 43.40
0 -4 7 712.32 50.92
0 -5 -7 647.67 45.98
0 -5 -7 665.41 49.52
0 -5 7 545.36 45.61
0 5 -7 649.10 41.88
0 -5 7 565.74 40.13
0 -6 7 18.26 9.31
0 -6 -7 11.39 7.14
0 6 -7 10.54 7.40
0 -6 -7 3.70 7.97
0 -7 -7 59.20 21.69
0 7 -7 72.12 16.32
0 -7 7 55.67 16.34
0 -7 -7 73.55 14.00
0 -8 7 284.25 34.36
0 -8 -7 288.85 36.08
0 -8 -7 268.96 27.07
0 0 -8 1303.22 66.89
0 0 -8 1255.63 67.05
0 1 8 366.82 28.73
0 -1 8 389.87 30.73
0 -1 -8 370.09 25.26
0 -1 -8 373.46 25.77
0 -2 -8 42.54 9.21
0 -2 8 39.20 11.50
0 2 8 37.63 9.69
0 -2 -8 37.75 8.59
0 3 8 31.86 9.01
0 3 -8 39.17 4.48
0 -3 8 35.54 10.80
0 -3 -8 43.37 10.94
0 -4 8 63.98 8.89
0 -4 -8 65.32 14.37
0 -4 8 63.12 14.38
0 4 8 96.36 17.52
0 -5 8 31.44 10.71
0 -5 -8 28.51 9.30
0 -5 8 34.99 12.90
0 -5 -8 38.28 13.68
0 5 -8 34.26 8.79
0 -6 8 38.17 13.69
0 -6 -8 6.68 8.40
0 -6 -8 26.68 11.06
0 -7 -8 77.57 20.32
0 -7 -8 77.78 15.46
0 -7 8 129.04 19.68
0 -7 8 86.77 20.29
0 0 -9 4.15 2.82
0 0 9 0.29 4.40
0 0 -9 1.29 1.63
0 1 9 43.79 10.85
0 -1 -9 20.32 5.69
0 -1 -9 17.37 6.01
0 -1 9 18.94 8.12
0 2 9 636.83 42.55
0 -2 -9 606.98 39.75
0 -2 9 569.13 44.30
0 -2 -9 589.80 40.10
0 3 9 1235.30 71.32
0 -3 9 1186.88 75.58
0 -3 -9 1103.12 70.82
0 4 9 456.21 36.11
0 -4 -9 568.79 41.30
0 -4 9 466.80 41.15
0 -5 9 364.20 34.93
0 -5 -9 317.62 28.80
0 -5 -9 335.96 33.57
0 -6 -9 7.20 7.67
0 -6 9 -4.16 8.06
0 -6 9 15.24 10.45
0 -6 -9 12.71 8.45
0 0 10 1004.70 64.93
0 1 10 902.12 58.43
0 -1 10 949.18 60.75
0 -1 -10 833.56 49.01
0 2 10 207.29 22.15
0 -2 -10 202.08 18.99
0 -2 10 204.32 24.35
0 -2 -10 269.78 27.95
0 -3 10 145.85 20.50
0 -3 -10 69.55 14.16
0 3 10 92.22 16.55
0 4 10 157.88 19.35
0 -4 -10 158.58 21.29
0 -4 10 174.04 23.76
0 -5 -10 323.09 31.99
0 -5 -10 318.45 28.83
0 -5 10 305.55 33.68
0 0 11 10.58 8.70
0 1 11 2.00 6.05
0 -1 11 1.53 6.57
0 -2 -11 274.77 21.70
0 -2 11 232.43 28.40
0 2 11 264.39 26.55
0 -3 -11 1.39 7.58
0 -3 11 25.71 11.53
0 3 11 11.38 9.22
0 4 11 3.70 8.94
0 -4 11 10.09 9.31
0 0 12 77.09 16.37
0 -1 12 383.98 36.68
0 2 12 56.22 17.58
0 -2 12 59.85 15.21
-1 -2 0 1020.32 58.61
-1 2 0 994.42 58.61
-1 -2 0 1132.03 56.55
1 -2 0 1087.26 58.89
1 -2 0 995.45 56.74
1 2 0 1142.76 59.31
-1 2 0 1092.63 57.10
1 2 0 1156.11 56.50
1 -3 0 1780.43 91.62
1 3 0 1815.59 90.57
1 -3 0 1884.82 94.80
-1 -3 0 1767.55 90.74
1 3 0 1586.91 93.55
-1 -3 0 1724.43 94.05
-1 3 0 1608.83 93.73
-1 3 0 1724.97 91.17
1 4 0 2698.72 150.73
-1 -4 0 2863.33 151.13
-1 4 0 2650.26 146.39
-1 4 0 2786.53 151.32
1 -4 0 3042.13 147.84
1 4 0 3061.23 146.74
-1 -4 0 2792.08 146.26
1 -4 0 2781.92 150.61
1 -5 0 618.48 40.09
-1 -5 0 625.65 39.04
1 5 0 603.50 43.79
-1 5 0 516.22 42.17
-1 6 0 2.75 5.94
-1 -6 0 -2.40 3.89
1 6 0 2.63 5.87
1 -6 0 -1.74 4.27
1 7 0 193.50 25.50
-1 -7 0 205.89 21.40
1 -7 0 192.38 21.94
-1 7 0 228.41 27.67
-1 -7 0 189.76 25.21
-1 -8 0 787.13 52.49
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10 -6 -1 29.62 10.64
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11 -8 -2 257.17 34.98
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12 -4 -6 58.56 16.35
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12 -6 -6 169.22 29.58
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13 -2 -1 478.34 36.81
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13 -3 1 39.54 11.24
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13 -5 1 487.42 40.91
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13 -6 -1 342.78 35.84
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13 -5 -6 -1.48 9.04
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13 -4 -7 172.42 30.32
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14 -3 -1 656.96 46.89
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14 -4 -1 79.00 16.78
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14 -5 1 57.29 15.98
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14 -6 -1 19.59 10.98
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14 -1 2 127.64 14.61
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14 -3 -2 17.87 9.65
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14 -5 -2 164.35 23.99
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14 -6 2 216.82 27.99
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14 -6 -2 243.29 29.71
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14 0 3 -2.40 4.64
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14 -1 3 315.72 25.11
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14 1 3 303.64 19.45
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14 1 3 273.83 19.83
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14 -2 3 116.68 16.39
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-16 -2 5 51.32 15.02
-16 3 5 -16.64 8.73
16 -3 5 -10.23 7.53
-16 -3 -5 -3.52 7.65
-16 3 -5 4.09 11.24
16 -3 -5 10.70 10.20
-16 -3 5 7.88 9.64
-16 -3 5 -2.84 7.75
-16 4 5 60.35 19.42
-16 -4 -5 27.45 17.66
16 -4 -5 24.68 13.87
-16 4 -5 41.64 18.36
-16 -4 5 75.27 16.06
-16 -4 5 53.87 15.06
-16 0 6 632.80 51.45
-16 0 6 669.47 49.90
-16 0 -6 634.16 58.43
-16 -1 -6 373.90 43.55
-16 1 6 402.66 38.58
16 -1 6 420.49 30.64
-16 -1 6 436.45 38.86
-16 1 -6 382.03 43.47
-16 2 6 141.79 25.92
16 -2 6 126.77 18.39
-16 2 6 106.78 21.69
-16 -2 -6 72.88 23.72
-16 -2 6 102.83 20.18
-16 -2 6 117.98 22.03
-16 2 -6 85.80 24.82
-16 3 6 73.86 18.82
16 -3 6 28.10 12.44
-16 -3 -6 47.19 20.46
-16 3 6 44.55 14.12
-16 -3 6 17.31 12.65
-16 -3 6 23.51 10.90
16 -3 -6 45.25 16.83
-16 3 -6 34.37 18.93
-16 0 -7 -5.81 9.95
-16 0 7 -0.75 8.54
-16 0 7 -4.93 11.60
-17 0 0 2.13 9.35
17 0 0 7.37 7.33
17 -1 0 35.92 11.26
-17 1 0 30.99 16.87
17 1 0 32.28 9.98
-17 -1 0 27.63 13.00
-17 2 0 332.05 39.12
17 -2 0 358.63 32.88
-17 -2 0 397.19 41.58
17 -3 0 1174.52 77.56
-17 3 0 1296.07 90.41
-17 -3 0 1097.85 83.12
17 -4 0 187.28 25.05
-17 -4 0 147.62 15.82
-17 -4 0 188.79 28.50
-17 4 0 203.09 31.51
-17 0 -1 378.71 40.11
17 0 -1 374.57 32.43
17 0 1 337.87 28.94
-17 0 1 370.90 39.05
17 -1 1 207.41 22.46
-17 -1 -1 194.36 28.72
17 1 -1 226.49 22.65
-17 1 1 197.25 29.22
17 1 1 190.66 20.01
-17 1 -1 247.18 31.96
-17 -1 1 217.38 21.96
-17 -1 1 186.91 27.27
17 -1 -1 210.94 23.22
-17 -2 -1 12.74 11.68
-17 2 1 19.33 12.95
17 -2 1 12.61 9.22
17 -2 -1 24.62 10.58
-17 -2 1 19.09 11.60
17 2 1 1.78 6.38
-17 2 -1 6.58 11.84
-17 -2 1 4.96 6.36
-17 3 1 5.93 9.69
17 -3 1 11.83 7.77
-17 -3 -1 9.59 12.67
17 3 1 9.52 6.78
-17 3 -1 6.86 7.66
-17 -3 1 11.36 11.25
17 -3 -1 10.70 11.42
-17 -3 1 11.10 7.13
17 -4 1 27.79 12.91
-17 -4 -1 49.89 18.92
-17 4 1 39.27 17.03
-17 -4 1 40.51 10.06
-17 -4 1 47.37 17.05
-17 4 -1 50.64 17.60
17 -4 -1 59.15 17.17
17 0 2 -10.53 5.45
-17 0 2 4.67 9.31
-17 0 -2 0.57 8.52
-17 0 2 -0.83 6.23
-17 1 2 61.31 17.55
17 -1 2 42.48 11.43
-17 -1 -2 40.65 16.84
17 1 2 35.05 8.71
-17 -1 2 57.58 17.45
17 -1 -2 45.57 12.76
-17 1 -2 56.26 19.45
-17 -1 2 41.83 11.18
-17 2 2 37.12 20.26
17 -2 2 34.64 11.57
-17 -2 -2 10.27 12.53
-17 -2 2 44.40 10.76
-17 2 -2 13.32 12.03
-17 -2 2 33.21 13.59
17 -2 -2 19.73 10.22
17 2 2 28.32 6.96
17 -3 2 465.76 39.35
-17 -3 -2 458.45 47.29
-17 3 2 508.66 48.27
-17 -3 2 460.43 50.72
-17 3 -2 439.52 47.56
17 -3 -2 468.30 42.04
-17 -3 2 459.95 35.87
-17 4 2 147.05 29.25
-17 -4 -2 106.30 26.88
17 -4 2 126.14 22.00
17 -4 -2 81.37 19.85
-17 4 -2 106.11 25.43
-17 -4 2 99.85 23.19
-17 0 3 663.73 53.11
17 0 3 616.37 39.68
-17 0 3 551.55 44.33
-17 0 -3 544.05 52.65
-17 1 3 398.69 40.37
-17 -1 -3 390.06 43.02
-17 1 3 445.78 37.14
17 -1 3 436.74 32.99
-17 -1 3 407.11 40.37
-17 -1 3 411.76 35.06
17 1 3 391.15 26.39
17 -1 -3 367.50 35.97
-17 1 -3 408.93 43.76
-17 -2 -3 251.70 33.25
17 -2 3 208.08 23.59
-17 2 -3 260.18 33.63
-17 -2 3 197.09 22.57
17 -2 -3 224.90 26.70
-17 -2 3 204.74 27.27
-17 3 3 26.93 14.31
-17 -3 -3 40.12 17.33
17 -3 3 43.17 12.61
-17 3 -3 22.84 12.98
17 -3 -3 26.72 10.64
-17 -3 3 40.38 9.76
-17 -3 3 23.35 12.09
17 -4 3 63.84 17.91
-17 4 3 87.41 23.99
-17 -4 -3 76.13 23.33
-17 -4 3 106.58 22.89
-17 -4 3 95.47 13.71
17 -4 -3 80.73 20.81
-17 4 -3 79.19 22.61
-17 0 4 1.65 10.33
17 0 4 -2.49 6.21
-17 0 4 -7.15 5.04
-17 0 -4 4.51 10.34
-17 1 4 2.96 9.43
-17 1 4 -2.10 6.13
-17 -1 -4 -1.82 8.84
-17 1 -4 -3.97 8.87
-17 -1 4 16.94 10.65
-17 -2 -4 67.14 20.66
-17 2 4 66.79 19.99
17 -2 4 41.84 12.89
-17 2 4 44.13 13.26
-17 -2 4 52.14 15.09
17 -2 -4 74.82 18.37
-17 2 -4 67.44 20.72
-17 -2 4 59.56 16.80
17 -3 4 170.64 22.94
-17 -3 -4 153.57 31.96
-17 3 4 125.87 25.50
-17 -3 4 171.50 24.77
17 -3 -4 194.31 26.64
-17 3 -4 112.82 29.00
-17 0 5 280.00 29.43
-17 0 5 300.51 31.78
-17 0 -5 183.63 30.00
-17 -1 -5 142.39 29.52
17 -1 5 169.51 19.41
-17 1 5 172.21 22.20
-17 1 5 184.16 24.88
-17 -1 5 146.22 22.58
-17 1 -5 151.98 31.77
-17 -1 5 149.28 21.96
17 -2 5 14.39 11.70
-17 -2 -5 18.57 14.89
-17 2 5 5.45 8.58
-17 2 5 12.49 12.79
-17 -2 5 34.42 14.18
-17 2 -5 44.08 17.53
-17 -2 5 26.47 12.32
-17 0 6 3.22 10.54
-17 0 6 -5.18 7.64
-17 0 -6 -1.35 10.99
18 0 0 70.89 14.60
-18 0 0 72.13 20.55
18 -1 0 134.93 20.36
-18 1 0 182.16 27.25
-18 -1 0 167.80 27.46
18 1 0 145.36 18.39
18 -2 0 32.88 13.50
-18 2 0 26.91 12.87
-18 -2 0 23.36 13.78
18 2 0 8.44 7.91
-18 3 0 0.82 10.47
18 -3 0 15.71 11.18
18 3 0 8.86 13.78
-18 -3 0 13.44 12.47
18 0 1 -8.32 6.18
-18 0 1 3.65 8.23
18 0 -1 0.74 8.35
-18 0 -1 -10.67 7.50
-18 -1 -1 39.45 16.60
18 1 -1 33.10 10.60
-18 1 1 44.65 16.48
18 -1 1 32.70 10.96
-18 -1 1 47.58 16.14
-18 1 -1 63.21 19.83
18 -1 -1 25.96 10.78
-18 2 1 320.28 38.09
18 -2 1 231.91 27.01
-18 -2 -1 302.84 37.03
-18 2 -1 279.94 37.94
18 2 1 294.68 24.12
-18 -2 1 325.33 27.18
-18 -2 1 318.77 36.25
-18 -3 -1 46.05 17.69
18 -3 1 73.03 19.16
-18 3 1 65.69 20.04
-18 -3 1 73.31 20.36
18 -3 -1 91.05 19.56
-18 -3 1 65.85 14.01
-18 3 -1 89.53 24.06
18 0 2 51.17 12.54
-18 0 -2 41.24 16.05
-18 0 2 95.46 23.42
18 0 -2 33.94 12.58
-18 1 2 130.46 27.09
-18 -1 -2 136.81 28.12
18 -1 -2 143.67 21.01
-18 -1 2 124.33 25.30
-18 -1 2 87.80 16.58
-18 1 -2 141.72 29.36
18 1 2 107.69 14.45
-18 -2 -2 180.89 29.18
-18 2 2 168.71 32.11
18 -2 2 190.86 23.72
-18 -2 2 221.53 28.72
-18 -2 2 187.08 20.33
-18 2 -2 179.26 34.74
18 -2 -2 194.03 25.48
18 -3 2 21.88 11.78
-18 -3 -2 22.50 14.72
-18 3 2 12.52 10.98
-18 -3 2 24.63 8.88
-18 -3 2 -1.34 11.60
-18 3 -2 19.99 15.92
18 -3 -2 25.94 12.25
-18 0 -3 4.03 9.57
18 0 3 0.93 8.61
-18 -1 -3 4.56 8.41
18 -1 3 15.55 10.40
-18 1 3 16.44 12.01
-18 -1 3 11.83 8.90
18 -1 -3 -8.37 9.24
-18 1 -3 6.90 8.67
18 -2 3 15.10 10.96
-18 -2 -3 21.47 12.97
-18 2 3 28.30 13.25
-18 -2 3 1.38 11.63
-18 2 -3 31.71 17.50
-18 -2 3 25.96 9.36
18 -2 -3 28.52 12.91
18 -3 3 65.46 16.83
-18 3 3 77.40 21.78
-18 -3 -3 92.19 24.32
-18 3 -3 79.42 25.22
18 -3 -3 65.49 18.92
-18 -3 3 87.98 15.09
-18 -3 3 84.17 19.18
-18 0 4 568.33 45.10
-18 0 4 545.45 49.62
-18 0 -4 486.73 52.17
-18 1 4 155.50 22.50
-18 1 4 170.06 27.40
-18 -1 -4 186.81 28.72
18 -1 4 148.17 20.71
-18 -1 4 170.16 26.86
-18 1 -4 160.07 33.24
-18 -1 4 161.61 21.41
18 -2 4 56.09 15.19
-18 2 4 63.91 20.26
-18 -2 -4 60.88 19.28
-18 -2 4 60.83 17.10
18 -2 -4 54.78 17.18
-18 -2 4 57.95 15.58
-18 2 -4 102.81 27.92
-19 0 0 1.30 9.83
19 0 0 -7.79 8.06
-19 1 0 21.76 16.14
-19 -1 0 25.35 15.16
19 1 0 5.13 9.81
19 -1 0 20.07 10.76
19 2 0 -12.42 8.28
-19 2 0 -18.97 9.23
-19 -2 0 5.06 11.09
19 -2 0 9.17 9.66
19 0 1 291.11 27.05
19 0 -1 266.26 28.67
-19 0 -1 290.09 37.46
-19 0 1 329.68 37.91
-19 1 1 175.25 28.69
-19 -1 -1 167.19 27.51
19 1 -1 149.70 20.92
19 -1 1 170.12 21.88
-19 1 -1 152.98 30.43
19 -1 -1 159.18 28.94
-19 -1 1 180.71 28.70
19 1 1 163.70 20.21
19 -2 1 70.88 16.11
-19 2 1 75.95 21.80
19 2 -1 64.06 14.29
-19 -2 -1 61.84 21.61
-19 2 -1 78.79 25.31
19 -2 -1 58.95 17.38
-19 -2 1 68.01 20.08
-19 0 2 -8.77 9.83
19 0 2 -14.83 7.91
-19 0 -2 -16.03 7.61
19 -1 2 -6.72 8.91
19 1 -2 23.40 12.01
-19 1 2 17.45 12.51
-19 -1 -2 36.13 17.11
-19 -1 2 8.63 9.72
19 -1 -2 22.08 11.71
-19 -1 2 13.51 8.32
-19 1 -2 18.99 13.64
0 0 0 0.00 0.00
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7459
_exptl_absorpt_correction_T_min 0.6820
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71073 7.158 8.852 14.103 89.987 90.000 90.004
)
_computing_structure_solution 'SHELXT2014 (Sheldrick, 2015a)'
;
_shelx_hkl_checksum 21305
_shelx_res_file
;
TITL shelxt_a.res in Pmn2(1)
shelx.res
created by SHELXL-2019/3 at 08:46:14 on 02-May-2024
CELL 0.71073 14.0977 7.1607 8.8504 90.000 90.000 90.000
ZERR 2.00 0.0011 0.0005 0.0005 0.000 0.000 0.000
LATT -1
SYMM 1/2 - X, - Y, 1/2 + Z
SYMM 1/2 + X, - Y, 1/2 + Z
SYMM - X, Y, Z
SFAC C H S FE
UNIT 44 36 4 2
OMIT 2 0 0
OMIT 1 0 -1
OMIT 1 0 1
OMIT 0 1 0
MERG 2
FMAP 2
PLAN 5
SIZE 0.050 0.080 0.100
ACTA
BOND $H
CONF
LIST 4
L.S. 64
TEMP -163.00
WGHT 0.020200 0.114200
FVAR 1.06452
C1 1 0.448640 0.296999 0.554511 11.00000 0.01772 0.01184 =
0.01504 -0.00303 -0.00063 -0.00001
C2 1 0.418093 0.196254 0.685547 11.00000 0.02100 0.01368 =
0.01671 -0.00412 0.00288 -0.00401
AFIX 43
H2 2 0.354150 0.173175 0.713812 11.00000 -1.20000
AFIX 0
C3 1 0.500000 0.136703 0.766077 10.50000 0.02726 0.00939 =
0.01626 -0.00218 0.00000 0.00000
AFIX 43
H3 2 0.500000 0.068589 0.858189 10.50000 -1.20000
AFIX 0
C4 1 0.500000 0.528892 0.956237 10.50000 0.02884 0.02011 =
0.01582 -0.00830 0.00000 0.00000
AFIX 43
H4 2 0.499999 0.459166 1.047557 10.50000 -1.20000
AFIX 0
C5 1 0.581963 0.591092 0.874770 11.00000 0.02108 0.01669 =
0.02203 -0.00861 -0.00348 -0.00082
AFIX 43
H5 2 0.646125 0.569846 0.902712 11.00000 -1.20000
AFIX 0
C6 1 0.550620 0.689910 0.745143 11.00000 0.02124 0.01182 =
0.02464 -0.00338 0.00056 -0.00168
AFIX 43
H6 2 0.590158 0.746306 0.671160 11.00000 -1.20000
AFIX 0
C11 1 0.352748 0.242509 0.284239 11.00000 0.01509 0.01699 =
0.01363 -0.00291 0.00187 -0.00054
C12 1 0.381647 0.057071 0.294151 11.00000 0.01794 0.01982 =
0.01824 -0.00131 -0.00195 0.00100
AFIX 43
H12 2 0.414275 0.014123 0.381404 11.00000 -1.20000
AFIX 0
C13 1 0.362614 -0.064925 0.176050 11.00000 0.02053 0.01655 =
0.02519 -0.00538 0.00026 0.00062
AFIX 43
H13 2 0.383471 -0.190849 0.182213 11.00000 -1.20000
AFIX 0
C14 1 0.313652 -0.005271 0.049559 11.00000 0.02015 0.02302 =
0.02052 -0.00725 0.00048 -0.00178
AFIX 43
H14 2 0.300928 -0.089439 -0.030900 11.00000 -1.20000
AFIX 0
C15 1 0.283137 0.179752 0.041308 11.00000 0.02003 0.02700 =
0.01492 -0.00081 -0.00324 0.00052
AFIX 43
H15 2 0.248600 0.220974 -0.044617 11.00000 -1.20000
AFIX 0
C16 1 0.302725 0.304141 0.157328 11.00000 0.02087 0.01701 =
0.01914 -0.00141 0.00099 0.00171
AFIX 43
H16 2 0.282293 0.430289 0.150583 11.00000 -1.20000
AFIX 0
S1 3 0.374566 0.413131 0.426251 11.00000 0.02214 0.01519 =
0.01845 -0.00424 -0.00518 0.00402
FE1 4 0.500000 0.421746 0.741495 10.50000 0.01570 0.00993 =
0.01300 -0.00291 0.00000 0.00000
HKLF 4
REM shelxt_a.res in Pmn2(1)
REM wR2 = 0.0598, GooF = S = 1.053, Restrained GooF = 1.053 for all data
REM R1 = 0.0250 for 2426 Fo > 4sig(Fo) and 0.0276 for all 2561 data
REM 118 parameters refined using 1 restraints
END
WGHT 0.0201 0.1142
REM Highest difference peak 0.300, deepest hole -0.310, 1-sigma level 0.051
Q1 1 0.5000 0.5276 0.7816 10.50000 0.05 0.30
Q2 1 0.5000 0.3205 0.6742 10.50000 0.05 0.27
Q3 1 0.3012 0.0822 0.0600 11.00000 0.05 0.27
Q4 1 0.4353 0.2444 0.6165 11.00000 0.05 0.24
Q5 1 0.5000 0.3296 0.8130 10.50000 0.05 0.24
;
_shelx_res_checksum 91165
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-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
C C1 0.44864(16) 0.2970(3) 0.5545(2) 0.0149(4) Uani d 1 . .
C C2 0.41809(17) 0.1963(3) 0.6855(3) 0.0171(4) Uani d 1 . .
H H2 0.354150 0.173175 0.713812 0.021 Uiso calc 1 . .
C C3 0.500000 0.1367(4) 0.7661(4) 0.0176(7) Uani d 1 . .
H H3 0.500000 0.068589 0.858189 0.021 Uiso calc 1 . .
C C4 0.500000 0.5289(5) 0.9562(4) 0.0216(7) Uani d 1 . .
H H4 0.499999 0.459166 1.047557 0.026 Uiso calc 1 . .
C C5 0.58196(19) 0.5911(3) 0.8748(3) 0.0199(5) Uani d 1 . .
H H5 0.646125 0.569846 0.902712 0.024 Uiso calc 1 . .
C C6 0.55062(15) 0.6899(3) 0.7451(4) 0.0192(4) Uani d 1 . .
H H6 0.590158 0.746306 0.671160 0.023 Uiso calc 1 . .
C C11 0.35275(16) 0.2425(3) 0.2842(2) 0.0152(4) Uani d 1 . .
C C12 0.38165(17) 0.0571(3) 0.2942(3) 0.0187(5) Uani d 1 . .
H H12 0.414275 0.014123 0.381404 0.022 Uiso calc 1 . .
C C13 0.36261(17) -0.0649(3) 0.1761(3) 0.0208(5) Uani d 1 . .
H H13 0.383471 -0.190849 0.182213 0.025 Uiso calc 1 . .
C C14 0.31365(17) -0.0053(4) 0.0496(3) 0.0212(5) Uani d 1 . .
H H14 0.300928 -0.089439 -0.030900 0.025 Uiso calc 1 . .
C C15 0.28314(18) 0.1798(4) 0.0413(3) 0.0206(5) Uani d 1 . .
H H15 0.248600 0.220974 -0.044617 0.025 Uiso calc 1 . .
C C16 0.30272(17) 0.3041(3) 0.1573(3) 0.0190(5) Uani d 1 . .
H H16 0.282293 0.430289 0.150583 0.023 Uiso calc 1 . .
S S1 0.37457(4) 0.41313(8) 0.42625(7) 0.01859(14) Uani d 1 . .
Fe Fe1 0.500000 0.42175(6) 0.74149(4) 0.01288(11) 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
C1 0.0177(11) 0.0118(9) 0.0150(10) 0.0000(8) -0.0006(9) -0.0030(8)
C2 0.0210(11) 0.0137(10) 0.0167(10) -0.0040(9) 0.0029(9) -0.0041(9)
C3 0.0273(16) 0.0094(13) 0.0163(17) 0.000 0.000 -0.0022(12)
C4 0.0288(18) 0.0201(16) 0.0158(16) 0.000 0.000 -0.0083(13)
C5 0.0211(11) 0.0167(11) 0.0220(11) -0.0008(9) -0.0035(10) -0.0086(9)
C6 0.0212(11) 0.0118(9) 0.0246(10) -0.0017(8) 0.0006(11) -0.0034(11)
C11 0.0151(10) 0.0170(11) 0.0136(10) -0.0005(8) 0.0019(8) -0.0029(8)
C12 0.0179(11) 0.0198(12) 0.0182(11) 0.0010(9) -0.0019(9) -0.0013(9)
C13 0.0205(11) 0.0165(12) 0.0252(12) 0.0006(9) 0.0003(10) -0.0054(10)
C14 0.0202(11) 0.0230(12) 0.0205(11) -0.0018(10) 0.0005(9) -0.0073(10)
C15 0.0200(11) 0.0270(13) 0.0149(10) 0.0005(9) -0.0032(9) -0.0008(10)
C16 0.0209(12) 0.0170(11) 0.0191(11) 0.0017(9) 0.0010(9) -0.0014(9)
S1 0.0221(3) 0.0152(3) 0.0184(3) 0.0040(2) -0.0052(2) -0.0042(2)
Fe1 0.0157(2) 0.0099(2) 0.0130(2) 0.000 0.000 -0.00291(19)
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'
S S 0.1246 0.1234 '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'
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
C2 C1 C1 . 4_655 107.50(13) ?
C2 C1 S1 . . 125.76(18) ?
C1 C1 S1 4_655 . 126.58(7) ?
C2 C1 Fe1 . . 70.51(12) ?
C1 C1 Fe1 4_655 . 68.94(6) ?
S1 C1 Fe1 . . 122.39(11) ?
C3 C2 C1 . . 108.2(2) ?
C3 C2 Fe1 . . 69.95(15) ?
C1 C2 Fe1 . . 68.20(12) ?
C3 C2 H2 . . 125.9 ?
C1 C2 H2 . . 125.9 ?
Fe1 C2 H2 . . 127.5 ?
C2 C3 C2 4_655 . 108.5(3) ?
C2 C3 Fe1 4_655 . 69.44(15) ?
C2 C3 Fe1 . . 69.44(15) ?
C2 C3 H3 4_655 . 125.7 ?
C2 C3 H3 . . 125.7 ?
Fe1 C3 H3 . . 127.0 ?
C5 C4 C5 4_655 . 107.5(3) ?
C5 C4 Fe1 4_655 . 69.50(16) ?
C5 C4 Fe1 . . 69.50(16) ?
C5 C4 H4 4_655 . 126.3 ?
C5 C4 H4 . . 126.3 ?
Fe1 C4 H4 . . 126.3 ?
C6 C5 C4 . . 108.1(2) ?
C6 C5 Fe1 . . 69.75(13) ?
C4 C5 Fe1 . . 69.57(16) ?
C6 C5 H5 . . 125.9 ?
C4 C5 H5 . . 125.9 ?
Fe1 C5 H5 . . 126.3 ?
C5 C6 C6 . 4_655 108.15(14) ?
C5 C6 Fe1 . . 69.74(13) ?
C6 C6 Fe1 4_655 . 69.62(6) ?
C5 C6 H6 . . 125.9 ?
C6 C6 H6 4_655 . 125.9 ?
Fe1 C6 H6 . . 126.3 ?
C12 C11 C16 . . 120.0(2) ?
C12 C11 S1 . . 124.05(18) ?
C16 C11 S1 . . 115.97(18) ?
C13 C12 C11 . . 119.8(2) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C14 C13 C12 . . 120.8(2) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
C13 C14 C15 . . 119.3(2) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C16 C15 C14 . . 120.6(2) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C15 C16 C11 . . 119.5(2) ?
C15 C16 H16 . . 120.2 ?
C11 C16 H16 . . 120.2 ?
C1 S1 C11 . . 103.57(11) ?
C1 Fe1 C1 . 4_655 42.11(13) ?
C1 Fe1 C2 . 4_655 69.77(9) ?
C1 Fe1 C2 4_655 4_655 41.29(9) ?
C1 Fe1 C2 . . 41.29(9) ?
C1 Fe1 C2 4_655 . 69.77(9) ?
C2 Fe1 C2 4_655 . 68.72(13) ?
C1 Fe1 C5 . 4_655 122.18(10) ?
C1 Fe1 C5 4_655 4_655 159.70(10) ?
C2 Fe1 C5 4_655 4_655 157.64(10) ?
C2 Fe1 C5 . 4_655 106.75(10) ?
C1 Fe1 C5 . . 159.70(10) ?
C1 Fe1 C5 4_655 . 122.18(10) ?
C2 Fe1 C5 4_655 . 106.75(10) ?
C2 Fe1 C5 . . 157.65(10) ?
C5 Fe1 C5 4_655 . 68.67(15) ?
C1 Fe1 C6 . . 123.61(11) ?
C1 Fe1 C6 4_655 . 107.65(11) ?
C2 Fe1 C6 4_655 . 123.16(9) ?
C2 Fe1 C6 . . 160.07(10) ?
C5 Fe1 C6 4_655 . 68.44(10) ?
C5 Fe1 C6 . . 40.51(11) ?
C1 Fe1 C6 . 4_655 107.65(11) ?
C1 Fe1 C6 4_655 4_655 123.61(11) ?
C2 Fe1 C6 4_655 4_655 160.07(10) ?
C2 Fe1 C6 . 4_655 123.16(9) ?
C5 Fe1 C6 4_655 4_655 40.51(11) ?
C5 Fe1 C6 . 4_655 68.44(10) ?
C6 Fe1 C6 . 4_655 40.77(12) ?
C1 Fe1 C4 . . 158.04(7) ?
C1 Fe1 C4 4_655 . 158.04(7) ?
C2 Fe1 C4 4_655 . 121.32(11) ?
C2 Fe1 C4 . . 121.32(11) ?
C5 Fe1 C4 4_655 . 40.93(9) ?
C5 Fe1 C4 . . 40.93(9) ?
C6 Fe1 C4 . . 68.56(13) ?
C6 Fe1 C4 4_655 . 68.56(13) ?
C1 Fe1 C3 . . 69.28(10) ?
C1 Fe1 C3 4_655 . 69.28(10) ?
C2 Fe1 C3 4_655 . 40.61(8) ?
C2 Fe1 C3 . . 40.61(8) ?
C5 Fe1 C3 4_655 . 121.84(10) ?
C5 Fe1 C3 . . 121.84(10) ?
C6 Fe1 C3 . . 158.48(7) ?
C6 Fe1 C3 4_655 . 158.48(7) ?
C4 Fe1 C3 . . 105.90(14) ?
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
C1 C2 . 1.432(3) ?
C1 C1 4_655 1.448(5) ?
C1 S1 . 1.752(2) ?
C1 Fe1 . 2.015(2) ?
C2 C3 . 1.422(3) ?
C2 Fe1 . 2.046(2) ?
C2 H2 . 0.9500 ?
C3 Fe1 . 2.053(3) ?
C3 H3 . 0.9500 ?
C4 C5 4_655 1.433(3) ?
C4 C5 . 1.433(3) ?
C4 Fe1 . 2.050(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.418(4) ?
C5 Fe1 . 2.049(2) ?
C5 H5 . 0.9500 ?
C6 C6 4_655 1.427(4) ?
C6 Fe1 . 2.049(2) ?
C6 H6 . 0.9500 ?
C11 C12 . 1.392(3) ?
C11 C16 . 1.398(3) ?
C11 S1 . 1.780(2) ?
C12 C13 . 1.388(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.383(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.395(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.387(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
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 C1 C2 C3 4_655 . . . 0.6(2) ?
S1 C1 C2 C3 . . . . -175.09(18) ?
Fe1 C1 C2 C3 . . . . -58.64(18) ?
C1 C1 C2 Fe1 4_655 . . . 59.25(6) ?
S1 C1 C2 Fe1 . . . . -116.45(17) ?
C1 C2 C3 C2 . . . 4_655 -1.0(3) ?
Fe1 C2 C3 C2 . . . 4_655 -58.6(2) ?
C1 C2 C3 Fe1 . . . . 57.57(15) ?
C5 C4 C5 C6 4_655 . . . 0.0(4) ?
Fe1 C4 C5 C6 . . . . 59.31(17) ?
C5 C4 C5 Fe1 4_655 . . . -59.4(2) ?
C4 C5 C6 C6 . . . 4_655 0.0(2) ?
Fe1 C5 C6 C6 . . . 4_655 59.22(7) ?
C4 C5 C6 Fe1 . . . . -59.20(19) ?
C16 C11 C12 C13 . . . . 1.6(3) ?
S1 C11 C12 C13 . . . . -178.91(18) ?
C11 C12 C13 C14 . . . . -1.2(4) ?
C12 C13 C14 C15 . . . . -0.1(4) ?
C13 C14 C15 C16 . . . . 1.0(4) ?
C14 C15 C16 C11 . . . . -0.6(4) ?
C12 C11 C16 C15 . . . . -0.7(3) ?
S1 C11 C16 C15 . . . . 179.78(18) ?
C2 C1 S1 C11 . . . . -92.7(2) ?
C1 C1 S1 C11 4_655 . . . 92.42(10) ?
Fe1 C1 S1 C11 . . . . 179.04(12) ?
C12 C11 S1 C1 . . . . 6.9(2) ?
C16 C11 S1 C1 . . . . -173.51(17) ?