#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:07:00 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312656.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_2312656
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) (C33 H29 O4 S4)], 0.75C4 H8 O2'
_chemical_formula_moiety 'C38 H34 Fe1 O4 S4, 0.75C4 H8 O2'
_chemical_formula_sum 'C41 H40 Fe O5.5 S4'
_chemical_formula_weight 804.82
_chemical_name_systematic
;
1,2,3,4-Tetrakis[(4-methylbenzene)sulfinyl]ferrocene
ethyl acetate 0.75-solvate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 97.106(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.8893(7)
_cell_length_b 8.2225(4)
_cell_length_c 36.500(2)
_cell_measurement_reflns_used 9909
_cell_measurement_temperature 107(2)
_cell_measurement_theta_max 26.2155
_cell_measurement_theta_min 2.7206
_cell_volume 3838.6(4)
_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
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 107(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker D8 VENTURE'
_diffrn_measurement_method 'mix of omega and phi scans'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0742
_diffrn_reflns_av_unetI/netI 0.0738
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 45
_diffrn_reflns_limit_l_min -45
_diffrn_reflns_number 59999
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.386
_diffrn_reflns_theta_min 2.172
_diffrn_source 'rotating anode generator'
_exptl_absorpt_coefficient_mu 0.656
_exptl_absorpt_correction_T_max 0.8620
_exptl_absorpt_correction_T_min 0.8106
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 1.393
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description rod
_exptl_crystal_F_000 1680
_exptl_crystal_size_max 0.070
_exptl_crystal_size_mid 0.020
_exptl_crystal_size_min 0.020
_refine_diff_density_max 0.692
_refine_diff_density_min -0.558
_refine_ls_abs_structure_details
;
Flack x determined using 4943 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.053(8)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.118
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 936
_refine_ls_number_reflns 15634
_refine_ls_number_restraints 77
_refine_ls_restrained_S_all 1.116
_refine_ls_R_factor_all 0.0771
_refine_ls_R_factor_gt 0.0645
_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^)+(0.0420P)^2^+8.7247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1363
_refine_ls_wR_factor_ref 0.1413
_reflns_number_gt 13598
_reflns_number_total 15634
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ux3008.cif
_cod_data_source_block comp_4
_cod_depositor_comments
'Adding full bibliography for 2312653--2312658.cif.'
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C41 H40 Fe1 O5.5 S4'
_cod_database_code 2312656
_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 0.956
_shelx_estimated_absorpt_t_max 0.987
_shelx_hkl_file
;
2 0 0 40.41 4.00
-2 0 0 36.11 4.07
2 0 0 33.60 4.15
-2 0 0 37.09 3.85
-2 0 0 37.14 3.26
2 0 0 36.59 2.91
-3 0 0 1435.96 59.00
3 0 0 1391.92 57.55
3 0 0 1418.18 58.38
-3 0 0 1457.30 58.49
-3 0 0 1412.95 57.55
3 0 0 1394.22 58.80
-4 0 0 2355.52 96.03
-4 0 0 2336.56 97.13
-4 0 0 2461.70 98.06
4 0 0 2383.58 97.17
4 0 0 2376.11 96.15
-5 0 0 1140.98 48.14
5 0 0 1071.33 46.66
-5 0 0 1187.74 49.34
5 0 0 1100.93 48.00
-5 0 0 1078.16 46.55
6 0 0 29.64 6.71
-6 0 0 13.07 6.54
6 0 0 23.07 4.86
-6 0 0 24.34 5.01
-6 0 0 15.28 5.58
7 0 0 24.53 5.00
-7 0 0 24.42 7.61
-7 0 0 18.12 4.55
7 0 0 8.13 5.69
-7 0 0 26.93 6.53
8 0 0 222.17 15.67
8 0 0 225.10 13.75
-8 0 0 226.90 13.27
-8 0 0 235.15 17.41
-8 0 0 222.96 15.51
-9 0 0 726.39 33.56
-9 0 0 790.87 38.68
9 0 0 719.91 33.88
9 0 0 685.00 35.92
-9 0 0 738.25 36.35
-10 0 0 50.17 11.58
-10 0 0 52.23 9.94
10 0 0 48.51 10.01
-10 0 0 46.43 7.70
10 0 0 58.29 8.33
-11 0 0 20.30 6.25
11 0 0 12.19 7.86
11 0 0 17.38 6.40
-11 0 0 28.88 10.92
-11 0 0 15.91 7.94
12 0 0 27.14 10.36
-12 0 0 37.97 12.23
12 0 0 36.25 8.45
-12 0 0 53.94 8.42
13 0 0 9.54 9.39
-13 0 0 3.49 5.74
13 0 0 24.31 7.42
-13 0 0 18.32 10.91
-14 0 0 218.43 22.61
-14 0 0 177.99 14.28
14 0 0 175.17 21.12
14 0 0 163.00 15.40
15 0 0 13.69 10.29
15 0 0 28.27 8.52
-15 0 0 8.95 6.14
-15 0 0 23.95 13.23
0 -1 0 0.28 1.11
0 -1 0 -0.87 1.04
0 1 0 -0.03 1.35
0 1 0 0.33 1.14
-2 -1 0 163.55 8.49
2 -1 0 153.75 8.82
2 -1 0 165.09 8.79
-2 -1 0 165.64 7.43
-2 -1 0 160.62 8.88
-2 1 0 160.52 8.92
-2 1 0 170.02 9.07
-2 1 0 160.00 8.58
2 1 0 150.19 7.35
2 1 0 163.51 8.83
3 -1 0 804.10 34.57
-3 -1 0 758.74 34.56
-3 -1 0 851.36 33.02
3 -1 0 839.88 35.28
3 -1 0 796.97 34.50
-3 -1 0 834.82 34.76
-3 1 0 831.80 35.30
3 1 0 760.00 32.90
-3 1 0 812.75 34.42
-3 1 0 777.67 34.44
3 1 0 816.45 34.72
-4 -1 0 825.55 35.44
-4 -1 0 835.60 33.29
4 -1 0 811.63 35.12
-4 -1 0 826.44 35.68
4 -1 0 799.65 34.91
-4 1 0 810.91 36.13
-4 1 0 791.62 35.02
4 1 0 765.87 35.15
-4 1 0 801.36 34.83
4 1 0 772.08 33.25
5 -1 0 425.86 20.85
-5 -1 0 460.06 22.25
-5 -1 0 436.08 21.57
-5 -1 0 397.77 18.82
5 -1 0 415.15 21.15
5 1 0 439.38 21.47
-5 1 0 446.52 21.23
-5 1 0 445.94 22.58
5 1 0 421.99 19.06
-5 1 0 397.62 20.40
-6 -1 0 21.84 7.14
6 -1 0 40.43 6.56
-6 -1 0 44.47 7.85
-6 -1 0 47.29 5.15
6 -1 0 41.37 7.85
-6 1 0 50.89 6.85
-6 1 0 28.87 7.78
6 1 0 43.69 5.33
-6 1 0 44.98 7.28
7 -1 0 22.75 5.65
-7 -1 0 29.60 4.79
7 -1 0 33.03 7.13
-7 -1 0 40.99 8.35
-7 -1 0 27.97 7.00
7 1 0 34.62 5.20
-7 1 0 30.10 6.49
7 1 0 39.57 7.37
-7 1 0 36.42 7.41
-7 1 0 48.36 9.05
-8 -1 0 241.35 13.84
8 -1 0 254.73 17.08
-8 -1 0 310.33 19.39
-8 -1 0 252.88 17.02
8 -1 0 250.89 17.68
-8 1 0 303.21 19.42
-8 1 0 260.55 15.52
8 1 0 284.21 17.67
8 1 0 256.80 14.32
-8 1 0 274.61 17.20
9 -1 0 4.70 4.91
-9 -1 0 9.00 4.58
-9 -1 0 17.18 7.97
9 -1 0 13.05 6.99
-9 -1 0 17.75 7.48
9 1 0 4.43 4.15
-9 1 0 5.50 5.71
-9 1 0 1.14 4.94
9 1 0 22.26 7.53
-9 1 0 13.44 7.77
-10 -1 0 66.84 8.25
-10 -1 0 63.44 11.21
-10 -1 0 76.50 12.96
10 -1 0 70.42 11.58
10 -1 0 67.45 9.47
10 1 0 72.41 8.57
-10 1 0 92.75 11.02
10 1 0 82.09 12.37
-10 1 0 83.18 14.35
-10 1 0 69.69 11.29
-11 -1 0 94.30 9.30
11 -1 0 109.86 12.74
11 -1 0 87.17 13.97
-11 -1 0 126.97 16.81
-11 -1 0 137.02 16.12
-11 1 0 102.05 13.96
11 1 0 111.75 15.06
-11 1 0 106.58 16.47
-11 1 0 84.97 10.84
11 1 0 105.33 12.17
-12 -1 0 13.01 8.88
12 -1 0 6.46 6.52
12 -1 0 -0.17 7.97
-12 -1 0 9.42 5.29
12 1 0 11.55 8.67
-12 1 0 17.63 9.54
-12 1 0 10.89 6.34
12 1 0 2.17 5.03
13 -1 0 74.14 14.41
-13 -1 0 89.98 9.31
-13 -1 0 79.01 15.74
13 -1 0 92.27 12.35
13 1 0 90.96 14.81
-13 1 0 77.43 15.68
-13 1 0 113.57 15.73
13 1 0 95.05 9.95
-14 -1 0 20.08 6.36
-14 -1 0 29.68 12.01
14 -1 0 16.07 7.93
14 -1 0 5.04 10.51
14 1 0 39.96 7.51
-14 1 0 15.17 11.04
-14 1 0 33.04 8.28
14 1 0 32.24 12.06
-15 -1 0 36.86 14.17
-15 -1 0 8.16 6.41
15 -1 0 14.91 8.34
15 -1 0 16.20 11.14
15 1 0 10.86 6.42
-15 1 0 46.12 14.35
15 1 0 18.19 10.94
0 -2 0 193.68 10.21
0 -2 0 200.69 10.63
0 2 0 224.62 11.00
0 2 0 199.89 10.25
-1 -2 0 107.79 4.86
-1 -2 0 95.69 6.33
1 -2 0 102.14 6.81
1 -2 0 108.48 6.09
1 -2 0 93.85 7.32
-1 2 0 98.31 6.57
1 2 0 113.38 7.17
-1 2 0 97.08 7.36
-1 2 0 110.51 5.89
1 2 0 104.26 6.71
1 2 0 97.17 6.34
-2 -2 0 173.07 10.10
2 -2 0 169.31 10.50
2 -2 0 177.12 9.70
-2 -2 0 163.52 8.60
2 -2 0 169.22 9.50
-2 2 0 164.94 9.61
-2 2 0 177.55 10.51
2 2 0 177.66 10.24
-2 2 0 188.72 9.85
2 2 0 166.75 8.85
2 2 0 177.07 8.98
-3 -2 0 183.47 9.42
3 -2 0 202.67 11.31
-3 -2 0 186.24 11.24
-3 -2 0 201.95 10.55
3 -2 0 189.88 11.62
3 2 0 201.06 11.80
-3 2 0 180.08 11.44
-3 2 0 199.56 11.09
3 2 0 185.68 9.33
-3 2 0 197.85 11.37
-4 -2 0 256.43 13.95
4 -2 0 243.68 13.91
-4 -2 0 251.37 11.93
4 -2 0 248.59 14.49
-4 -2 0 236.39 14.22
4 2 0 267.54 14.54
4 2 0 255.82 11.76
-4 2 0 261.82 14.46
-4 2 0 261.79 14.86
-4 2 0 249.66 13.79
5 -2 0 40.97 7.16
5 -2 0 37.29 6.70
-5 -2 0 32.35 6.72
-5 -2 0 51.88 7.78
-5 -2 0 28.40 3.93
5 2 0 39.21 4.23
5 2 0 34.24 6.97
-5 2 0 31.99 6.23
-5 2 0 24.46 6.58
-6 -2 0 182.04 13.41
6 -2 0 179.52 12.58
-6 -2 0 174.63 9.37
6 -2 0 177.71 12.66
-6 -2 0 181.47 13.21
-6 2 0 182.65 12.42
-6 2 0 157.29 12.05
-6 2 0 175.05 13.92
6 2 0 170.03 12.78
6 2 0 170.88 9.36
-7 -2 0 116.27 11.29
7 -2 0 118.12 10.13
7 -2 0 106.59 10.44
-7 -2 0 101.64 10.41
-7 -2 0 110.96 7.26
-7 2 0 90.78 9.47
-7 2 0 114.52 12.15
7 2 0 101.59 7.31
-7 2 0 99.61 9.99
7 2 0 95.71 10.48
-8 -2 0 14.50 7.05
8 -2 0 19.86 7.36
-8 -2 0 22.56 4.21
-8 -2 0 30.45 7.85
8 -2 0 20.95 6.16
8 2 0 23.18 4.40
-8 2 0 16.87 7.78
-8 2 0 33.04 7.65
-8 2 0 18.49 6.77
8 2 0 29.19 7.85
9 -2 0 368.98 22.64
-9 -2 0 411.65 24.75
-9 -2 0 389.43 18.65
9 -2 0 388.88 22.10
-9 -2 0 345.82 22.81
-9 2 0 424.03 22.31
9 2 0 404.21 23.50
9 2 0 374.83 18.85
-9 2 0 390.65 24.85
-9 2 0 354.95 22.24
-10 -2 0 79.50 12.25
10 -2 0 74.13 11.74
-10 -2 0 69.73 7.21
10 -2 0 84.65 11.22
-10 -2 0 66.92 12.04
10 2 0 64.67 7.32
10 2 0 62.32 11.39
-10 2 0 71.38 11.63
-10 2 0 82.77 11.15
-10 2 0 113.33 15.45
-11 -2 0 121.08 10.05
11 -2 0 107.22 14.57
-11 -2 0 135.70 17.09
11 -2 0 115.76 13.96
-11 2 0 125.86 16.94
-11 2 0 140.38 13.27
-11 2 0 104.21 14.47
11 2 0 109.08 18.11
11 2 0 137.88 10.07
12 -2 0 150.63 14.88
-12 -2 0 156.11 11.05
-12 -2 0 164.04 20.23
12 -2 0 136.78 17.02
-12 2 0 145.30 13.64
12 2 0 145.77 18.06
-12 2 0 158.92 20.09
12 2 0 158.26 11.38
13 -2 0 35.00 9.38
13 -2 0 7.87 8.61
-13 -2 0 36.71 11.84
-13 -2 0 30.94 5.93
13 2 0 24.17 9.32
13 2 0 37.71 7.30
-13 2 0 21.61 8.08
-13 2 0 25.11 10.79
14 -2 0 15.54 8.34
-14 -2 0 10.97 5.39
-14 -2 0 29.13 12.68
14 -2 0 32.21 11.46
-14 2 0 26.54 12.67
14 2 0 19.53 11.01
-15 -2 0 38.45 7.58
-15 -2 0 75.51 16.47
15 -2 0 53.15 11.16
15 -2 0 64.11 14.19
-15 2 0 57.53 15.44
0 -3 0 -3.01 3.11
0 -3 0 -1.80 3.60
0 3 0 0.52 2.98
0 3 0 -2.47 3.25
-1 -3 0 57.66 6.24
1 -3 0 50.99 5.66
-1 -3 0 45.04 2.67
1 -3 0 67.79 7.49
-1 3 0 49.25 6.74
-1 3 0 36.55 3.38
1 3 0 45.55 5.12
1 3 0 45.57 5.67
-1 3 0 63.20 6.31
1 3 0 43.70 5.73
2 -3 0 271.06 14.48
-2 -3 0 231.49 13.13
2 -3 0 257.85 12.94
-2 -3 0 237.44 10.93
2 3 0 246.56 13.33
2 3 0 234.51 13.03
2 3 0 211.91 12.12
-2 3 0 238.87 14.04
-2 3 0 229.10 11.98
2 3 0 240.13 12.52
-2 3 0 235.64 12.79
3 -3 0 119.62 8.88
-3 -3 0 106.18 7.57
-3 -3 0 112.50 9.94
3 -3 0 134.66 10.48
3 3 0 132.44 9.60
-3 3 0 123.26 9.17
-3 3 0 117.81 8.88
3 3 0 116.64 7.87
3 3 0 119.41 7.64
4 -3 0 69.08 9.64
4 -3 0 76.90 8.82
-4 -3 0 56.27 7.13
4 3 0 83.79 6.37
-4 3 0 73.17 9.25
4 3 0 79.36 6.26
-4 3 0 87.25 8.89
-4 3 0 85.95 8.52
4 3 0 89.73 8.83
5 -3 0 398.77 22.16
-5 -3 0 417.78 22.03
-5 -3 0 413.02 18.80
5 -3 0 387.19 21.03
-5 -3 0 423.21 21.01
-5 3 0 416.39 21.44
5 3 0 389.19 18.49
-5 3 0 421.71 22.24
5 3 0 443.33 22.13
-5 3 0 415.96 22.08
6 -3 0 459.03 22.66
6 -3 0 396.36 22.79
-6 -3 0 409.81 22.66
-6 -3 0 408.32 22.19
-6 -3 0 445.86 19.39
6 3 0 434.13 19.11
-6 3 0 397.10 21.77
-6 3 0 451.49 23.16
6 3 0 409.95 22.73
-6 3 0 408.20 23.28
-7 -3 0 798.82 39.25
-7 -3 0 849.40 35.53
-7 -3 0 787.29 39.46
7 -3 0 783.77 38.80
7 -3 0 835.34 39.76
-7 3 0 842.92 40.65
7 3 0 871.69 39.97
-7 3 0 827.80 38.91
7 3 0 835.60 35.32
-7 3 0 879.62 39.74
-8 -3 0 99.61 7.27
8 -3 0 83.60 11.49
-8 -3 0 109.20 12.89
-8 -3 0 105.17 12.77
8 -3 0 110.62 13.16
-8 3 0 110.44 13.81
8 3 0 108.65 7.49
8 3 0 106.04 12.85
-8 3 0 110.26 11.69
-8 3 0 107.97 11.17
9 -3 0 82.68 11.48
-9 -3 0 65.12 6.06
-9 -3 0 44.71 9.74
-9 -3 0 46.27 10.09
9 -3 0 50.90 10.19
9 3 0 64.34 6.22
-9 3 0 66.95 12.66
9 3 0 69.43 11.27
-9 3 0 68.95 10.95
-9 3 0 60.21 9.88
10 -3 0 114.67 15.06
-10 -3 0 103.00 14.78
10 -3 0 121.59 13.13
-10 -3 0 128.25 8.73
-10 -3 0 112.58 15.40
-10 3 0 132.35 13.52
-10 3 0 153.47 14.38
10 3 0 145.29 15.02
-10 3 0 147.06 17.89
10 3 0 142.51 9.18
11 -3 0 65.78 11.33
-11 -3 0 59.72 12.67
-11 -3 0 48.80 6.28
11 -3 0 41.20 10.96
-11 3 0 59.41 13.46
11 3 0 69.26 13.81
-11 3 0 50.47 12.15
11 3 0 54.43 7.26
-11 3 0 61.82 11.06
12 -3 0 49.96 11.25
-12 -3 0 60.44 6.88
-12 -3 0 53.09 12.58
12 -3 0 58.49 11.69
-12 3 0 47.80 12.60
12 3 0 71.75 9.20
12 3 0 47.68 12.71
-13 -3 0 41.88 12.99
13 -3 0 23.43 8.60
-13 -3 0 22.13 4.86
13 -3 0 8.67 9.11
13 3 0 13.49 10.47
-13 3 0 40.34 12.94
13 3 0 28.08 6.68
14 -3 0 14.08 8.58
-14 -3 0 2.92 9.44
14 -3 0 14.77 9.50
14 3 0 16.05 6.04
14 3 0 -2.23 9.87
-14 3 0 16.40 11.43
15 -3 0 55.15 14.36
-15 -3 0 30.57 12.65
15 -3 0 48.53 11.31
-15 3 0 14.70 12.49
15 3 0 33.01 13.34
0 -4 0 769.86 35.22
0 -4 0 751.67 34.41
0 4 0 754.51 35.30
0 4 0 816.44 34.70
-1 -4 0 261.97 14.74
-1 -4 0 256.76 11.03
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6 -3 -8 190.51 14.33
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15 -1 9 72.16 16.11
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12 -2 -9 82.61 15.06
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10 -2 -9 63.72 15.00
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8 -2 -9 599.91 29.90
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6 -2 -9 21.35 6.72
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6 -2 -9 15.21 5.52
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6 -2 -9 32.84 7.66
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6 2 -9 15.15 5.73
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5 -2 -9 432.78 23.60
-5 -2 9 436.88 23.21
5 -2 -9 433.98 22.53
-5 -2 9 455.24 22.41
5 -2 -9 466.02 23.92
-5 2 9 452.80 23.58
5 2 -9 448.73 22.21
-5 2 9 459.90 23.28
5 2 -9 444.53 22.92
4 -2 -9 39.26 6.69
-4 -2 9 50.84 7.78
4 -2 -9 43.79 7.36
4 -2 -9 49.19 7.81
-4 -2 9 48.37 6.48
-4 2 9 32.75 6.23
-4 2 9 41.87 6.91
4 2 -9 42.53 2.59
4 2 -9 45.14 6.49
-4 2 9 42.49 7.67
-4 2 9 47.94 7.13
-3 -2 9 1099.96 47.15
-3 -2 9 1091.67 44.31
3 -2 -9 1117.37 47.60
-3 -2 9 1014.62 45.42
-3 2 9 1078.92 47.27
-3 2 9 1074.96 47.16
3 2 -9 1083.74 46.81
3 2 -9 1055.78 44.15
3 2 -9 1107.33 45.62
-3 2 9 1092.76 47.04
-3 2 9 1169.09 47.27
-2 -2 9 325.96 14.32
-2 -2 9 325.41 14.22
-2 -2 9 285.87 15.76
2 -2 -9 294.94 16.26
2 2 -9 302.03 14.04
-2 2 9 276.62 15.31
-2 2 9 301.11 16.08
-2 2 9 300.59 16.29
2 2 -9 319.66 14.07
2 2 -9 294.71 15.69
-2 2 9 324.07 16.39
-1 -2 9 225.14 10.34
-1 -2 9 243.14 13.13
1 -2 -9 232.37 13.17
1 -2 -9 236.19 12.48
-1 -2 9 249.33 12.19
1 -2 -9 228.22 13.37
1 2 -9 233.64 10.31
1 2 -9 242.18 12.85
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-1 2 9 226.75 13.33
-1 2 9 241.38 12.33
1 2 -9 228.34 11.76
0 -2 9 92.29 7.47
0 -2 -9 95.69 7.59
0 -2 9 69.17 7.01
0 -2 -9 67.35 7.45
0 -2 -9 75.91 6.40
0 2 -9 91.59 6.78
0 2 -9 85.65 7.18
0 2 9 96.11 7.62
0 2 9 75.34 7.66
-1 -2 -9 221.53 12.34
1 -2 9 232.49 12.49
-1 -2 -9 202.12 12.80
1 2 9 209.40 12.70
1 2 9 224.35 12.31
-1 2 -9 206.05 11.95
-1 2 -9 198.23 8.79
-1 2 -9 196.88 12.09
-2 -2 -9 9.35 4.16
2 -2 9 11.47 2.62
2 -2 9 9.24 5.05
2 2 9 15.04 4.42
2 2 9 15.66 5.44
2 2 9 16.54 5.22
-2 2 -9 10.50 2.51
-2 2 -9 7.36 4.19
3 -2 9 16.72 4.02
-3 -2 -9 21.70 5.36
3 -2 9 18.94 5.83
3 2 9 25.96 5.23
-3 2 -9 27.01 6.95
3 2 9 25.50 6.37
-3 2 -9 29.16 4.25
4 -2 9 116.10 8.51
-4 -2 -9 86.32 9.48
-4 -2 -9 109.71 8.69
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-4 2 -9 100.08 7.91
4 2 9 103.00 9.03
-5 -2 -9 236.69 15.64
5 -2 9 253.32 14.30
5 -2 9 239.17 15.52
5 2 9 253.16 16.00
5 2 9 244.98 14.29
-5 2 -9 239.06 13.81
-5 2 -9 229.95 15.07
6 -2 9 682.47 31.02
-6 -2 -9 631.79 32.46
-6 -2 -9 679.08 30.80
6 -2 9 723.67 32.93
-6 2 -9 670.21 32.02
6 2 9 637.69 32.50
-6 2 -9 611.49 30.57
6 2 9 629.87 30.39
7 -2 9 52.20 8.21
7 -2 9 45.00 8.67
-7 -2 -9 35.61 8.16
-7 -2 -9 57.79 7.91
7 2 9 34.34 8.04
-7 2 -9 43.59 7.92
-7 2 -9 61.08 8.45
7 2 9 49.48 7.28
8 -2 9 97.63 11.89
8 -2 9 109.77 13.32
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-8 -2 -9 114.33 13.72
-8 2 -9 108.80 14.66
8 2 9 115.08 10.26
8 2 9 120.05 13.74
-8 2 -9 102.13 10.99
-8 2 -9 114.13 11.17
-9 -2 -9 2.83 7.18
9 -2 9 18.67 7.97
-9 -2 -9 21.86 5.95
9 -2 9 7.92 6.68
-9 -2 -9 6.16 7.02
9 2 9 6.93 5.77
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-9 2 -9 11.74 6.41
-9 2 -9 6.75 8.84
9 2 9 -4.16 6.77
10 -2 9 27.01 8.98
10 -2 9 28.85 8.84
-10 -2 -9 36.10 10.70
-10 -2 -9 35.31 7.80
-10 2 -9 44.06 9.42
10 2 9 26.78 9.82
10 2 9 32.19 8.01
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11 -2 9 59.46 10.91
11 -2 9 61.87 11.67
-11 -2 -9 51.30 12.16
-11 -2 -9 67.36 9.48
11 2 9 62.77 9.91
11 2 9 40.85 11.74
-11 2 -9 41.98 10.32
-11 2 -9 59.11 14.13
-11 2 -9 68.49 11.38
-12 -2 -9 30.70 11.98
12 -2 9 4.23 8.52
12 -2 9 13.64 9.19
-12 -2 -9 15.93 6.59
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12 2 9 32.69 11.12
12 2 9 21.39 7.48
13 -2 9 6.89 8.79
13 -2 9 23.80 9.92
-13 -2 -9 33.88 13.14
-13 -2 -9 28.02 8.35
-13 2 -9 50.55 13.72
13 2 9 38.15 9.23
13 2 9 25.46 11.65
-14 -2 -9 4.21 10.89
-14 -2 -9 -10.02 5.96
14 -2 9 18.15 9.65
14 -2 9 0.11 8.65
14 2 9 9.25 7.38
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14 2 9 -7.57 8.75
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15 -3 -9 40.22 13.22
15 -3 -9 33.48 9.40
15 3 -9 17.43 11.39
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-14 -3 9 38.06 13.00
14 -3 -9 64.09 14.99
14 -3 -9 69.37 12.29
14 3 -9 45.87 12.81
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13 -3 -9 1.92 6.91
-13 -3 9 6.35 9.11
13 -3 -9 3.26 9.96
13 3 -9 -0.23 9.07
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12 -3 -9 20.49 8.25
12 -3 -9 26.69 10.28
-12 -3 9 9.30 9.14
-12 3 9 18.01 10.09
-12 3 9 24.78 7.41
12 3 -9 11.67 9.03
11 -3 -9 144.81 16.21
11 -3 -9 149.17 14.20
11 -3 -9 124.17 27.19
-11 -3 9 182.85 17.73
-11 3 9 188.66 15.26
-11 3 9 179.92 17.88
10 -3 -9 221.72 16.64
10 -3 -9 228.95 18.58
-10 -3 9 246.64 19.42
10 -3 -9 227.05 19.43
-10 -3 9 215.61 18.19
-10 3 9 248.91 20.10
10 3 -9 243.69 19.04
-10 3 9 251.05 19.58
-10 3 9 209.36 16.47
10 3 -9 220.37 17.45
9 -3 -9 89.70 11.76
9 -3 -9 62.35 11.85
9 -3 -9 91.42 13.75
-9 -3 9 97.37 12.70
-9 -3 9 115.88 14.19
-9 3 9 90.79 12.80
-9 3 9 101.85 13.90
-9 3 9 99.66 12.48
9 3 -9 98.73 12.60
9 3 -9 77.42 11.61
8 -3 -9 252.07 18.00
-8 -3 9 203.01 16.05
8 -3 -9 242.43 16.66
-8 -3 9 253.75 17.92
8 -3 -9 245.13 18.47
8 3 -9 257.68 17.05
-8 3 9 263.10 17.40
8 3 -9 257.14 17.15
-8 3 9 280.63 18.65
-8 3 9 250.62 18.33
7 -3 -9 719.95 34.41
7 -3 -9 750.71 35.69
-7 -3 9 658.27 33.45
-7 -3 9 688.71 34.71
7 -3 -9 741.48 36.08
-7 3 9 669.07 34.44
-7 3 9 727.62 35.32
7 3 -9 673.32 33.41
7 3 -9 648.24 33.55
-7 3 9 694.28 34.18
-6 -3 9 96.27 9.30
6 -3 -9 102.19 10.27
6 -3 -9 116.15 11.33
6 -3 -9 103.65 11.01
-6 -3 9 110.03 10.80
6 3 -9 126.11 10.22
-6 3 9 115.23 11.09
6 3 -9 122.51 10.03
-6 3 9 95.42 11.35
-6 3 9 96.40 10.22
-5 -3 9 546.72 26.17
5 -3 -9 520.21 26.67
5 -3 -9 545.23 26.75
-5 3 9 508.41 26.35
-5 3 9 493.61 26.34
5 3 -9 518.69 25.11
-5 3 9 506.15 26.04
5 3 -9 509.80 25.33
-4 -3 9 253.88 11.44
4 -3 -9 256.29 15.69
-4 -3 9 241.37 14.76
-4 -3 9 237.77 13.92
4 -3 -9 276.15 16.32
4 3 -9 232.35 14.12
-4 3 9 244.57 15.64
4 3 -9 249.07 14.05
-4 3 9 262.21 15.90
-4 3 9 260.60 15.72
-4 3 9 242.96 14.77
4 3 -9 246.20 11.28
-3 -3 9 88.11 10.19
-3 -3 9 115.63 8.19
-3 -3 9 118.54 7.26
3 -3 -9 109.08 10.17
3 -3 -9 112.46 9.20
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3 3 -9 121.04 7.92
3 3 -9 113.65 6.87
3 3 -9 102.33 8.44
-3 3 9 104.97 8.57
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-2 -3 9 144.62 9.91
2 -3 -9 151.03 11.39
-2 -3 9 160.80 8.63
2 -3 -9 151.80 9.86
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-2 3 9 150.38 11.32
-2 3 9 138.98 10.99
-2 3 9 136.60 9.11
2 3 -9 127.00 9.13
2 3 -9 137.16 8.14
2 3 -9 142.91 8.74
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1 -3 -9 132.82 10.88
-1 -3 9 129.01 9.52
1 -3 -9 114.26 8.67
1 3 -9 153.26 9.44
1 3 -9 128.89 8.93
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1 3 -9 131.94 7.20
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1 3 -9 137.93 7.08
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0 -3 9 124.13 8.89
0 -3 -9 102.11 9.88
0 -3 -9 107.86 7.48
0 3 9 106.62 11.55
0 3 9 118.92 9.53
0 3 -9 93.61 5.13
0 3 -9 104.06 8.13
0 3 -9 96.29 5.13
0 3 -9 122.20 9.12
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1 -3 9 79.04 4.41
-1 -3 -9 95.20 10.70
1 -3 9 85.38 8.47
-1 3 -9 76.66 4.42
1 3 9 96.85 8.53
1 3 9 82.70 9.76
-1 3 -9 76.42 7.71
-1 3 -9 97.92 8.45
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2 -3 9 429.41 17.73
2 -3 9 436.14 21.62
2 3 9 367.27 21.43
-2 3 -9 408.72 17.58
2 3 9 388.48 21.45
-2 3 -9 393.14 20.92
2 3 9 391.50 20.42
3 -3 9 455.95 23.74
3 -3 9 455.11 20.55
3 3 9 453.19 23.83
3 3 9 438.49 23.99
-3 3 -9 476.26 23.73
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3 3 9 464.17 22.50
4 -3 9 654.37 34.07
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-4 -3 -9 685.78 34.33
4 -3 9 710.96 31.56
-4 3 -9 726.33 31.44
4 3 9 767.95 33.24
4 3 9 690.82 34.41
4 3 9 816.88 35.53
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5 -3 9 255.72 16.08
-5 -3 -9 225.26 15.59
5 -3 9 232.84 13.37
5 3 9 211.08 13.18
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5 3 9 242.89 16.14
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6 -3 9 71.53 10.28
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6 -3 9 65.31 8.34
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7 -3 9 100.00 12.70
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7 -3 9 102.14 10.38
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7 3 9 123.47 9.92
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8 -3 9 67.89 10.23
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8 -3 9 39.51 9.45
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8 3 9 70.63 11.46
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-9 -3 -9 195.32 17.71
-9 -3 -9 193.43 13.97
9 -3 9 199.15 17.00
9 -3 9 188.77 15.95
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9 3 9 237.08 18.40
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10 -3 9 47.53 10.74
10 -3 9 36.73 9.05
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-10 -3 -9 46.95 11.41
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10 3 9 36.64 8.21
10 3 9 24.18 10.58
11 -3 9 4.53 7.64
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-11 -3 -9 10.85 5.86
11 -3 9 8.90 8.61
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11 3 9 11.34 6.02
11 3 9 15.39 9.37
-12 -3 -9 62.65 13.53
-12 -3 -9 44.01 8.36
12 -3 9 44.29 11.14
12 -3 9 43.35 11.55
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12 3 9 50.98 9.39
12 3 9 51.02 13.36
13 -3 9 19.72 9.34
-13 -3 -9 -5.04 4.96
-13 -3 -9 9.71 10.97
13 -3 9 7.29 9.44
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-14 -3 -9 54.97 15.36
14 -3 9 65.54 14.19
14 -3 9 52.07 12.93
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14 3 9 47.07 14.42
14 3 9 48.92 10.56
14 -4 -9 50.06 12.34
14 -4 -9 27.80 9.53
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14 4 -9 44.36 13.26
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13 -4 -9 -0.86 9.37
13 -4 -9 1.22 6.91
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12 -4 -9 123.53 16.12
12 -4 -9 105.62 15.53
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11 -4 -9 21.40 9.67
11 -4 -9 29.67 9.84
11 -4 -9 14.23 8.62
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10 -4 -9 13.32 7.86
10 -4 -9 8.80 7.58
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9 -4 -9 61.09 10.86
9 -4 -9 42.65 10.67
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8 -4 -9 55.94 10.79
8 -4 -9 44.68 9.60
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8 -4 -9 54.79 10.67
8 4 -9 77.89 10.99
8 4 -9 45.05 8.47
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7 -4 -9 268.50 19.11
7 -4 -9 308.75 19.72
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7 -4 -9 294.22 19.76
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6 -4 -9 -0.89 5.73
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6 -4 -9 9.57 6.01
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5 -4 -9 82.61 9.26
5 -4 -9 81.24 10.98
5 -4 -9 76.94 10.87
5 4 -9 99.85 9.05
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5 4 -9 95.73 5.65
5 4 -9 96.94 5.51
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-4 -4 9 287.81 16.73
4 -4 -9 292.07 18.58
4 -4 -9 309.20 19.00
4 -4 -9 310.89 17.61
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4 4 -9 316.43 14.62
4 4 -9 299.65 15.93
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4 4 -9 309.67 16.45
3 -4 -9 92.06 8.59
3 -4 -9 110.07 10.56
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3 4 -9 112.55 7.54
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3 4 -9 89.94 7.51
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2 -4 -9 11.60 3.98
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2 -4 -9 14.80 6.54
2 4 -9 20.35 4.13
2 4 -9 16.11 3.71
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2 4 -9 15.09 3.84
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2 4 -9 18.15 4.46
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1 -4 -9 440.77 23.63
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1 -4 -9 404.97 20.24
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1 4 -9 447.96 21.58
1 4 -9 444.41 19.64
1 4 -9 410.20 20.29
1 4 -9 466.23 19.61
0 -4 -9 62.89 5.72
0 -4 -9 68.34 9.62
0 4 -9 43.79 5.15
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0 4 -9 88.33 8.44
0 4 -9 53.37 5.03
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1 -4 9 580.86 30.53
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1 4 9 570.06 28.98
1 4 9 566.45 28.41
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2 -4 9 85.55 6.21
2 -4 9 99.13 11.12
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3 -4 9 17.15 6.42
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4 -4 9 153.66 12.86
4 -4 9 147.29 9.45
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5 -4 9 432.81 24.11
5 -4 9 432.34 20.88
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6 -4 9 167.94 12.05
6 -4 9 144.31 13.24
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8 -4 9 38.72 8.75
8 -4 9 41.25 10.29
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9 -4 9 23.05 7.93
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-10 -4 -9 65.88 12.91
10 -4 9 48.21 10.53
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11 -4 9 24.69 9.42
11 -4 9 19.45 9.18
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12 -4 9 -0.75 7.89
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13 -4 9 110.25 16.69
-13 -4 -9 103.91 10.52
-13 -4 -9 62.95 14.29
13 -4 9 93.00 15.66
13 4 9 107.46 11.34
13 4 9 111.31 17.98
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14 -4 9 3.03 9.84
14 -5 -9 11.43 10.89
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13 -5 -9 19.91 11.39
13 -5 -9 13.32 9.42
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12 -5 -9 14.97 9.74
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11 -5 -9 33.11 11.83
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10 -5 -9 42.80 10.00
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10 -5 -9 34.74 9.87
10 -5 -9 43.51 10.80
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9 -5 -9 80.11 12.82
9 -5 -9 43.56 11.14
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7 -5 -9 84.62 12.93
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6 -5 -9 64.53 10.91
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4 -5 -9 185.64 13.82
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4 -5 -9 189.73 15.49
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4 -5 -9 219.73 16.47
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4 5 -9 247.92 12.58
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3 -5 -9 36.31 6.25
3 -5 -9 44.73 8.88
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2 -5 -9 92.40 11.28
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1 -5 -9 562.76 26.72
1 -5 -9 652.17 31.13
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1 5 -9 600.90 26.88
1 5 -9 563.36 26.19
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2 5 9 82.98 8.78
2 5 9 87.51 11.42
3 -5 9 106.70 12.90
3 -5 9 91.21 7.41
3 5 9 101.32 10.79
3 5 9 89.25 9.45
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3 5 9 96.21 9.25
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4 -5 9 337.70 17.25
4 -5 9 322.23 20.97
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6 -5 9 18.55 8.18
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7 -5 9 31.16 9.43
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8 -5 9 98.69 14.25
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9 -5 9 56.77 10.70
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9 -5 9 60.38 12.43
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10 -5 9 53.85 12.18
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10 -5 9 53.53 11.22
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10 5 9 38.88 11.94
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11 -5 9 21.52 9.37
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11 -5 9 2.88 9.06
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6 -6 -9 6.29 7.54
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4 -6 -9 83.50 10.10
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4 6 -9 93.72 8.24
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3 -6 -9 376.50 22.30
3 -6 -9 352.13 19.28
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2 -6 -9 60.46 6.74
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1 -6 -9 103.79 7.73
1 -6 -9 89.42 12.13
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11 -6 9 73.70 14.79
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2 -7 9 64.35 11.09
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9 -2 -10 38.87 9.83
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8 -2 -10 40.83 9.52
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7 -4 -15 37.30 9.16
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1 -1 22 692.55 31.15
1 -1 22 667.62 33.19
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1 1 22 665.42 32.80
1 1 22 722.26 33.50
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2 -1 22 160.77 10.84
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5 -1 22 78.30 9.47
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8 -1 22 198.92 16.93
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10 -1 22 48.13 12.54
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11 -1 22 26.26 10.94
11 1 22 20.76 10.06
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13 -2 -22 49.99 13.57
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6 -2 -22 414.93 25.53
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3 -2 -22 226.30 17.12
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3 2 -22 282.75 18.33
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2 -2 -22 276.20 17.84
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1 -2 -22 317.39 18.89
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1 -2 -22 317.10 19.65
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-1 -2 22 336.30 20.67
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1 2 -22 310.74 15.16
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1 2 -22 288.79 19.44
1 2 -22 294.53 17.53
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0 -2 -22 193.85 14.04
0 -2 -22 205.75 14.82
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1 2 22 101.09 11.01
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2 2 22 278.54 17.84
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5 -2 22 147.47 14.46
5 -2 22 166.16 12.01
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9 -2 22 77.51 11.91
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10 -2 22 43.58 11.78
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10 -3 -22 18.42 10.15
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3 -3 -22 31.02 7.70
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3 3 -22 45.18 5.45
3 3 -22 34.42 8.45
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1 -3 -22 41.64 9.17
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1 3 22 239.64 17.16
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2 -3 22 87.81 4.95
2 -3 22 88.89 4.94
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3 -3 22 159.11 8.34
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5 -1 -44 48.13 15.46
5 -1 -44 10.83 9.00
-5 -1 44 17.58 12.23
-5 -1 44 29.79 10.43
5 1 -44 28.58 9.70
-5 1 44 31.81 11.74
-5 1 44 52.12 13.22
4 -1 -44 59.12 12.58
4 -1 -44 86.52 20.43
-4 -1 44 90.75 13.38
-4 -1 44 87.66 15.01
-4 1 44 107.66 15.92
4 1 -44 98.85 13.19
3 -1 -44 32.22 12.98
3 -1 -44 41.65 10.40
-3 -1 44 31.75 10.98
-3 -1 44 29.58 9.10
-3 1 44 41.49 12.46
3 1 -44 18.30 8.00
2 -1 -44 31.11 9.59
2 -1 -44 43.73 13.54
-2 -1 44 25.99 8.74
-2 -1 44 28.93 8.96
-2 -1 44 37.64 11.24
-2 1 44 41.13 10.91
-2 1 44 18.35 10.56
-1 -1 44 16.09 7.87
-1 -1 44 27.58 9.57
-1 -1 44 40.38 13.20
1 -1 -44 18.83 11.34
-1 1 44 14.45 9.26
-1 1 44 25.99 11.25
0 -1 44 12.55 9.63
0 -1 44 -0.70 6.41
0 -1 -44 21.47 11.67
0 1 44 21.93 10.06
1 -1 44 -2.08 7.02
-1 -1 -44 -9.12 8.89
1 -1 44 6.12 9.14
1 1 44 10.77 10.07
1 1 44 6.65 9.22
2 -1 44 19.20 8.30
2 -1 44 10.16 9.94
2 1 44 28.68 12.26
-4 -2 44 23.03 10.25
4 -2 -44 25.39 9.77
4 -2 -44 22.72 12.74
-4 -2 44 -0.11 7.82
-4 2 44 20.78 10.76
4 2 -44 16.10 6.20
-3 -2 44 -16.72 7.47
-3 -2 44 -0.72 5.77
3 -2 -44 -1.93 7.51
3 -2 -44 -0.15 11.26
-3 -2 44 -0.54 6.75
-3 2 44 4.64 9.00
2 -2 -44 13.54 9.74
-2 -2 44 4.22 6.74
-2 -2 44 29.57 7.64
-2 -2 44 30.84 11.21
2 -2 -44 36.99 11.77
-2 2 44 34.22 13.21
-2 2 44 17.60 10.02
-1 -2 44 6.82 6.45
-1 -2 44 29.75 10.37
1 -2 -44 3.65 10.76
-1 -2 44 3.20 6.64
-1 2 44 31.71 14.03
-1 2 44 30.81 11.42
0 -2 44 6.89 5.81
0 -2 44 2.42 9.39
0 -2 44 11.04 6.88
0 -2 -44 -1.69 12.16
0 2 44 11.52 9.90
0 2 44 9.83 9.65
-4 0 45 31.00 11.66
4 0 -45 17.03 7.87
-3 0 45 37.18 11.33
3 0 -45 23.74 12.65
3 0 -45 23.73 9.24
2 0 -45 18.24 13.43
-2 0 45 55.52 11.87
-2 0 45 53.23 14.09
1 0 -45 18.29 11.85
-1 0 45 39.68 11.84
-1 0 45 33.49 10.28
0 0 45 1.30 7.87
0 0 -45 3.06 10.96
-4 -1 45 36.89 11.58
-4 -1 45 53.17 13.04
4 -1 -45 39.06 15.71
4 -1 -45 36.29 11.20
-4 1 45 58.55 13.46
4 1 -45 44.43 10.27
-3 -1 45 19.24 9.07
-3 -1 45 15.29 11.68
3 -1 -45 10.13 8.51
-3 -1 45 13.01 7.99
-3 1 45 30.27 12.45
2 -1 -45 19.47 12.89
-2 -1 45 6.51 7.74
-2 -1 45 14.76 9.46
-2 -1 45 14.41 8.05
-2 1 45 12.35 8.82
-2 1 45 45.55 13.77
-1 -1 45 64.42 13.43
1 -1 -45 41.67 15.02
-1 -1 45 48.55 11.37
-1 -1 45 50.02 10.15
-1 1 45 33.30 11.14
0 -1 45 95.21 12.69
0 -1 45 85.74 11.88
0 -1 -45 92.01 18.85
0 1 45 138.52 20.24
0 1 45 84.91 13.95
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 0.8620
_exptl_absorpt_correction_T_min 0.8106
_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 0.71076 12.886 8.224 36.501 89.997 97.132 90.017
)
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 14612
_shelx_res_file
;
TITL shelxt_a.res in P2(1)
shelx.res
created by SHELXL-2019/3 at 08:58:09 on 19-Sep-2024
CELL 0.71073 12.8893 8.2225 36.4997 90.000 97.106 90.000
ZERR 2.00 0.0007 0.0004 0.0020 0.000 0.002 0.000
LATT -1
SYMM - X, 1/2 + Y, - Z
SFAC C H O S FE
UNIT 164 160 22 16 4
MERG 2
OMIT 0 0 4
OMIT 0 -1 1
OMIT -1 0 4
OMIT 0 1 1
OMIT 2 0 3
SADI C301 C302 C401 C402
SADI C302 O301 C402 O401
SADI C302 O302 C402 O402
SADI O302 C303 O402 C403
SADI C303 C304 C403 C404
SADI O302 C304 O402 C404
FMAP 2
TEMP -166
SIZE 0.07 0.02 0.02
PLAN 10
ISOR C106 > C110 C206 > C210
DELU 0.005 C106 C107 C108 C109 C110
CONF
ACTA
BOND $H
LIST 4
L.S. 64
WGHT 0.042000 8.724700
FVAR 0.25532 0.06779
MOLE 1
O302 3 0.201937 0.880002 0.067237 11.00000 0.03250 0.05808 =
0.03122 0.01806 0.00602 0.01074
O301 3 0.332765 1.044100 0.087071 11.00000 0.11375 0.04267 =
0.08264 0.02752 -0.01547 -0.02685
C302 1 0.289313 0.917178 0.089365 11.00000 0.03059 0.04534 =
0.04296 0.00701 0.00868 -0.00094
C301 1 0.322019 0.788751 0.117001 11.00000 0.03793 0.04066 =
0.04787 0.01026 0.00406 0.00163
AFIX 137
H31A 2 0.394050 0.809118 0.128069 11.00000 -1.50000
H31B 2 0.318020 0.682261 0.104850 11.00000 -1.50000
H31C 2 0.275572 0.790119 0.136324 11.00000 -1.50000
AFIX 0
C303 1 0.161636 1.003706 0.041020 11.00000 0.05920 0.06785 =
0.03485 0.02028 0.01672 0.02471
AFIX 23
H33A 2 0.218106 1.043681 0.027269 11.00000 -1.20000
H33B 2 0.134494 1.096791 0.054169 11.00000 -1.20000
AFIX 0
C304 1 0.075051 0.930052 0.014639 11.00000 0.02963 0.13289 =
0.04672 0.04463 0.00649 0.00505
AFIX 137
H34A 2 0.103034 0.840200 0.001197 11.00000 -1.50000
H34B 2 0.045733 1.013067 -0.002940 11.00000 -1.50000
H34C 2 0.020113 0.889019 0.028512 11.00000 -1.50000
AFIX 0
MOLE 2
PART -1 10.5
C401 1 0.018568 0.619723 0.460987 10.50000 0.12239
AFIX 33
H41A 2 0.073944 0.678074 0.450308 10.50000 -1.50000
H41B 2 0.044979 0.513789 0.470248 10.50000 -1.50000
H41C 2 -0.041286 0.603631 0.442006 10.50000 -1.50000
AFIX 0
C402 1 -0.014361 0.715316 0.491610 10.50000 0.13159
C403 1 -0.029560 0.937987 0.528870 10.50000 0.10094
AFIX 23
H43A 2 -0.007999 0.870434 0.550955 10.50000 -1.20000
H43B 2 -0.106811 0.945374 0.525171 10.50000 -1.20000
AFIX 0
C404 1 0.019495 1.108092 0.533423 10.50000 0.47741
AFIX 33
H44A 2 -0.003684 1.161578 0.554988 10.50000 -1.50000
H44B 2 0.095859 1.098378 0.536910 10.50000 -1.50000
H44C 2 -0.002382 1.172886 0.511276 10.50000 -1.50000
AFIX 0
O401 3 -0.079938 0.619334 0.499248 10.50000 0.29600
O402 3 0.009119 0.868639 0.496411 10.50000 0.19525
MOLE 3
PART 0
C101 1 0.678512 0.715388 0.151011 11.00000 0.01974 0.01312 =
0.01747 -0.00339 0.00000 0.00122
C102 1 0.785959 0.738556 0.144669 11.00000 0.01516 0.01018 =
0.01913 -0.00542 0.00359 -0.00357
C103 1 0.791705 0.706485 0.106420 11.00000 0.01752 0.00708 =
0.01769 0.00296 0.00665 0.00040
C104 1 0.689799 0.661676 0.089449 11.00000 0.02234 0.00884 =
0.01884 0.00150 0.00588 0.00182
C105 1 0.619080 0.669073 0.117061 11.00000 0.01202 0.02203 =
0.01652 -0.00198 0.00171 -0.00166
AFIX 43
H105 2 0.546178 0.647098 0.113320 11.00000 -1.20000
AFIX 0
C106 1 0.674017 1.111559 0.136279 11.00000 0.08712 0.00875 =
0.05669 0.00035 0.04271 0.00563
AFIX 43
H106 2 0.676195 1.130635 0.162033 11.00000 -1.20000
AFIX 0
C107 1 0.757837 1.116485 0.116647 11.00000 0.05593 0.00973 =
0.04262 0.00479 0.01057 -0.01182
AFIX 43
H107 2 0.827240 1.141860 0.126978 11.00000 -1.20000
AFIX 0
C108 1 0.728392 1.079617 0.079676 11.00000 0.05812 0.01812 =
0.03387 0.01149 0.01854 0.00062
AFIX 43
H108 2 0.772492 1.075304 0.060682 11.00000 -1.20000
AFIX 0
C109 1 0.619320 1.049743 0.076008 11.00000 0.05971 0.01568 =
0.07306 0.01879 -0.02114 0.00693
AFIX 43
H109 2 0.576682 1.019493 0.053953 11.00000 -1.20000
AFIX 0
C110 1 0.584289 1.073554 0.111925 11.00000 0.04321 0.02274 =
0.12330 0.03458 0.04144 0.01434
AFIX 43
H110 2 0.514688 1.065122 0.117771 11.00000 -1.20000
AFIX 0
C111 1 0.562338 0.569156 0.198912 11.00000 0.02234 0.02834 =
0.00587 -0.00019 0.00699 -0.00096
C112 1 0.456762 0.575860 0.202464 11.00000 0.02717 0.02408 =
0.02556 0.01173 0.00450 0.00862
AFIX 43
H112 2 0.420108 0.676118 0.199333 11.00000 -1.20000
AFIX 0
C113 1 0.405337 0.436558 0.210547 11.00000 0.02076 0.03372 =
0.03710 0.00923 0.01284 0.00601
AFIX 43
H113 2 0.332850 0.441734 0.212936 11.00000 -1.20000
AFIX 0
C114 1 0.456613 0.289101 0.215282 11.00000 0.03133 0.02873 =
0.02520 0.00125 0.01265 -0.00307
C115 1 0.564027 0.284194 0.212668 11.00000 0.02823 0.02709 =
0.02804 -0.00210 0.01244 0.00420
AFIX 43
H115 2 0.601207 0.184750 0.216704 11.00000 -1.20000
AFIX 0
C116 1 0.616378 0.424164 0.204198 11.00000 0.02115 0.02386 =
0.02784 -0.00168 0.01020 0.00142
AFIX 43
H116 2 0.689038 0.420314 0.202045 11.00000 -1.20000
AFIX 0
C117 1 0.400457 0.138871 0.224237 11.00000 0.04738 0.02048 =
0.05199 -0.00292 0.03301 -0.00773
AFIX 137
H11A 2 0.324963 0.159234 0.220905 11.00000 -1.50000
H11B 2 0.422818 0.107744 0.249918 11.00000 -1.50000
H11C 2 0.416613 0.050714 0.207783 11.00000 -1.50000
AFIX 0
C121 1 0.887747 0.613898 0.205638 11.00000 0.01906 0.01224 =
0.02083 0.00206 0.00071 -0.00473
C122 1 0.900238 0.458945 0.191125 11.00000 0.01808 0.02784 =
0.02301 -0.00779 0.00525 -0.01022
AFIX 43
H122 2 0.908717 0.446872 0.165782 11.00000 -1.20000
AFIX 0
C123 1 0.900332 0.323009 0.213437 11.00000 0.01559 0.02132 =
0.02477 -0.00512 0.00009 -0.00271
AFIX 43
H123 2 0.908866 0.217976 0.203387 11.00000 -1.20000
AFIX 0
C124 1 0.887980 0.339755 0.250483 11.00000 0.01838 0.01893 =
0.03044 0.00179 -0.00129 -0.00291
C125 1 0.875824 0.494140 0.264738 11.00000 0.03441 0.03067 =
0.01485 -0.00814 0.00050 -0.00394
AFIX 43
H125 2 0.866093 0.506131 0.289974 11.00000 -1.20000
AFIX 0
C126 1 0.877698 0.632404 0.242456 11.00000 0.02141 0.02467 =
0.02819 -0.00555 0.00607 -0.00243
AFIX 43
H126 2 0.872088 0.737845 0.252668 11.00000 -1.20000
AFIX 0
C127 1 0.885907 0.191731 0.274608 11.00000 0.05199 0.03304 =
0.03111 0.00503 0.00542 -0.00122
AFIX 137
H12A 2 0.850430 0.102623 0.260276 11.00000 -1.50000
H12B 2 0.848268 0.217017 0.295646 11.00000 -1.50000
H12C 2 0.957674 0.159130 0.283617 11.00000 -1.50000
AFIX 0
C131 1 0.977619 0.564070 0.099594 11.00000 0.01506 0.01774 =
0.02857 -0.00444 0.01167 -0.00747
C132 1 0.946599 0.407028 0.090069 11.00000 0.02465 0.01922 =
0.02923 -0.00464 0.00619 -0.00162
AFIX 43
H132 2 0.885212 0.387619 0.073402 11.00000 -1.20000
AFIX 0
C133 1 1.006532 0.279150 0.105240 11.00000 0.03522 0.01496 =
0.04252 -0.00176 0.01065 -0.00276
AFIX 43
H133 2 0.986432 0.171149 0.098372 11.00000 -1.20000
AFIX 0
C134 1 1.095399 0.303773 0.130263 11.00000 0.03258 0.02577 =
0.04485 0.00582 0.01539 0.01227
C135 1 1.124715 0.461993 0.138749 11.00000 0.01719 0.03610 =
0.05236 0.00410 -0.00063 -0.00459
AFIX 43
H135 2 1.185795 0.481630 0.155551 11.00000 -1.20000
AFIX 0
C136 1 1.066789 0.594234 0.123244 11.00000 0.01843 0.01980 =
0.03863 -0.00245 0.01026 -0.00174
AFIX 43
H136 2 1.088703 0.702586 0.128963 11.00000 -1.20000
AFIX 0
C137 1 1.152337 0.162908 0.149338 11.00000 0.04411 0.03511 =
0.08346 0.00855 0.00187 0.01647
AFIX 137
H13A 2 1.118087 0.061268 0.140591 11.00000 -1.50000
H13B 2 1.151337 0.172696 0.176051 11.00000 -1.50000
H13C 2 1.224881 0.162491 0.143867 11.00000 -1.50000
AFIX 0
C141 1 0.525829 0.578047 0.039751 11.00000 0.02392 0.02441 =
0.01125 -0.00572 -0.00098 -0.00669
C142 1 0.454628 0.685888 0.021524 11.00000 0.02958 0.03192 =
0.02230 0.00334 0.00424 -0.00167
AFIX 43
H142 2 0.478353 0.782038 0.010764 11.00000 -1.20000
AFIX 0
C143 1 0.348823 0.652687 0.019093 11.00000 0.02746 0.04581 =
0.02285 0.00894 -0.00604 0.00276
AFIX 43
H143 2 0.300445 0.728624 0.007112 11.00000 -1.20000
AFIX 0
C144 1 0.311236 0.511368 0.033682 11.00000 0.02834 0.03715 =
0.02347 -0.00411 0.00119 -0.00002
C145 1 0.385914 0.402026 0.051638 11.00000 0.03380 0.02097 =
0.03375 -0.00038 0.00942 -0.00565
AFIX 43
H145 2 0.362839 0.304189 0.061867 11.00000 -1.20000
AFIX 0
C146 1 0.492181 0.435373 0.054542 11.00000 0.02981 0.01839 =
0.01832 0.00001 -0.00031 0.00187
AFIX 43
H146 2 0.541403 0.360830 0.066588 11.00000 -1.20000
AFIX 0
C147 1 0.198997 0.470704 0.030161 11.00000 0.03576 0.05471 =
0.06778 -0.00678 0.00352 -0.01343
AFIX 137
H14A 2 0.157576 0.570024 0.025253 11.00000 -1.50000
H14B 2 0.182573 0.421036 0.053162 11.00000 -1.50000
H14C 2 0.182263 0.394032 0.009727 11.00000 -1.50000
AFIX 0
O101 3 0.547061 0.882518 0.186553 11.00000 0.03913 0.02088 =
0.04069 -0.00371 0.02390 0.00293
O102 3 0.864621 0.930920 0.199890 11.00000 0.04355 0.01808 =
0.02669 -0.00672 0.00149 -0.00388
O103 3 0.957435 0.881002 0.094732 11.00000 0.03196 0.00972 =
0.04302 -0.00149 0.01175 -0.00670
O104 3 0.715622 0.460189 0.036556 11.00000 0.03487 0.04598 =
0.02659 -0.01924 0.00729 0.00566
S101 4 0.630278 0.757747 0.193923 11.00000 0.02699 0.02399 =
0.01923 -0.00610 0.00996 -0.00330
S102 4 0.894787 0.792173 0.177602 11.00000 0.02351 0.01531 =
0.02259 -0.00257 0.00116 -0.00611
S103 4 0.900166 0.732421 0.080632 11.00000 0.01927 0.01504 =
0.02465 0.00028 0.01030 -0.00064
S104 4 0.662253 0.617804 0.041313 11.00000 0.02451 0.02999 =
0.01533 -0.00175 0.00481 -0.00307
FE1 5 0.692632 0.889083 0.112377 11.00000 0.02174 0.01453 =
0.02342 0.00032 0.00630 0.00145
MOLE 4
C201 1 0.374510 0.349956 0.423682 11.00000 0.02130 0.00742 =
0.02479 0.00072 -0.00143 0.00065
C202 1 0.414790 0.299261 0.390463 11.00000 0.02454 0.00683 =
0.02072 0.00035 0.00163 -0.00498
C203 1 0.327047 0.273054 0.362861 11.00000 0.02862 0.00865 =
0.01864 0.00115 -0.00295 0.00195
C204 1 0.233877 0.300907 0.379290 11.00000 0.03067 0.01618 =
0.01947 0.00605 -0.00617 0.00425
C205 1 0.261998 0.350002 0.416521 11.00000 0.02245 0.01103 =
0.01744 -0.00190 0.00172 0.00064
AFIX 43
H205 2 0.215040 0.377873 0.433633 11.00000 -1.20000
AFIX 0
C206 1 0.339432 -0.113727 0.392017 11.00000 0.07117 0.01138 =
0.04160 -0.00060 0.00246 0.00268
AFIX 43
H206 2 0.355231 -0.152206 0.368798 11.00000 -1.20000
AFIX 0
C207 1 0.239876 -0.088293 0.401916 11.00000 0.05302 0.01220 =
0.05901 0.01068 -0.01337 -0.00838
AFIX 43
H207 2 0.175703 -0.105685 0.386607 11.00000 -1.20000
AFIX 0
C208 1 0.251122 -0.031985 0.438789 11.00000 0.04581 0.02477 =
0.04303 0.01745 0.01221 0.00183
AFIX 43
H208 2 0.195430 -0.004158 0.452395 11.00000 -1.20000
AFIX 0
C209 1 0.357038 -0.023962 0.451904 11.00000 0.06005 0.01292 =
0.02747 0.01180 -0.00343 -0.00329
AFIX 43
H209 2 0.387117 0.007772 0.475917 11.00000 -1.20000
AFIX 0
C210 1 0.411355 -0.073112 0.421941 11.00000 0.04164 0.01628 =
0.03835 0.00850 -0.00061 0.00187
AFIX 43
H210 2 0.485183 -0.077261 0.422473 11.00000 -1.20000
AFIX 0
C211 1 0.365990 0.446321 0.494530 11.00000 0.03087 0.02015 =
0.01602 -0.00026 -0.00014 -0.00349
C212 1 0.340033 0.350289 0.522545 11.00000 0.04403 0.03291 =
0.03667 0.01268 0.00753 0.00902
AFIX 43
H212 2 0.363088 0.240605 0.524826 11.00000 -1.20000
AFIX 0
C213 1 0.278946 0.416915 0.547707 11.00000 0.05540 0.07917 =
0.03012 0.02736 0.02253 0.02735
AFIX 43
H213 2 0.259883 0.350910 0.567165 11.00000 -1.20000
AFIX 0
C214 1 0.244917 0.578972 0.545019 11.00000 0.03810 0.06779 =
0.02815 -0.00202 0.00986 0.01207
C215 1 0.272195 0.667581 0.516338 11.00000 0.04845 0.03180 =
0.04949 -0.00410 0.01365 0.01401
AFIX 43
H215 2 0.248836 0.777076 0.513905 11.00000 -1.20000
AFIX 0
C216 1 0.331613 0.607994 0.490646 11.00000 0.05302 0.02115 =
0.02322 -0.00198 0.00833 0.00667
AFIX 43
H216 2 0.348872 0.673973 0.470908 11.00000 -1.20000
AFIX 0
C217 1 0.181291 0.650723 0.572585 11.00000 0.06360 0.11353 =
0.04337 0.01389 0.02608 0.04272
AFIX 137
H21A 2 0.164808 0.764253 0.566084 11.00000 -1.50000
H21B 2 0.221131 0.645999 0.597236 11.00000 -1.50000
H21C 2 0.116247 0.588928 0.572498 11.00000 -1.50000
AFIX 0
C221 1 0.574727 0.439217 0.360718 11.00000 0.01217 0.01728 =
0.02243 0.00168 0.00112 0.00569
C222 1 0.564788 0.595839 0.374184 11.00000 0.02176 0.01718 =
0.01606 -0.00176 0.00102 -0.00137
AFIX 43
H222 2 0.549024 0.612267 0.398659 11.00000 -1.20000
AFIX 0
C223 1 0.578117 0.728374 0.351525 11.00000 0.02721 0.01573 =
0.02910 -0.00081 0.00636 -0.00078
AFIX 43
H223 2 0.570910 0.835536 0.360606 11.00000 -1.20000
AFIX 0
C224 1 0.601955 0.705628 0.315606 11.00000 0.02143 0.02556 =
0.01787 -0.00099 0.00098 0.00196
C225 1 0.615284 0.548132 0.303427 11.00000 0.03236 0.03354 =
0.02583 -0.00269 0.00904 0.00561
AFIX 43
H225 2 0.634158 0.531351 0.279364 11.00000 -1.20000
AFIX 0
C226 1 0.601769 0.415025 0.325456 11.00000 0.02717 0.02289 =
0.02442 -0.00314 0.00712 0.00937
AFIX 43
H226 2 0.610885 0.308029 0.316567 11.00000 -1.20000
AFIX 0
C227 1 0.610126 0.846773 0.290251 11.00000 0.05203 0.02849 =
0.02467 0.00733 0.00564 -0.00300
AFIX 137
H22A 2 0.550007 0.846661 0.270979 11.00000 -1.50000
H22B 2 0.674810 0.837783 0.278828 11.00000 -1.50000
H22C 2 0.610914 0.948323 0.304338 11.00000 -1.50000
AFIX 0
C231 1 0.283603 0.386239 0.294237 11.00000 0.03248 0.01598 =
0.01446 -0.00183 -0.00066 0.00318
C232 1 0.332451 0.537562 0.300349 11.00000 0.02374 0.02217 =
0.01715 -0.00192 0.00267 -0.00317
AFIX 43
H232 2 0.393805 0.546765 0.317552 11.00000 -1.20000
AFIX 0
C233 1 0.292113 0.672897 0.281594 11.00000 0.02441 0.01911 =
0.02858 0.00052 0.00293 -0.00154
AFIX 43
H233 2 0.326192 0.774844 0.285798 11.00000 -1.20000
AFIX 0
C234 1 0.202336 0.662110 0.256644 11.00000 0.02031 0.02119 =
0.02515 0.00549 0.00202 0.00340
C235 1 0.155170 0.512798 0.250579 11.00000 0.01381 0.02213 =
0.02673 0.00550 -0.00183 0.00091
AFIX 43
H235 2 0.094025 0.504442 0.233252 11.00000 -1.20000
AFIX 0
C236 1 0.194286 0.374073 0.269025 11.00000 0.02947 0.02226 =
0.02003 -0.00273 0.00475 -0.00263
AFIX 43
H236 2 0.160336 0.272239 0.264440 11.00000 -1.20000
AFIX 0
C237 1 0.156093 0.813327 0.235474 11.00000 0.03496 0.02470 =
0.04315 0.01018 -0.00837 -0.00381
AFIX 137
H23A 2 0.139064 0.786503 0.209259 11.00000 -1.50000
H23B 2 0.207381 0.901845 0.238207 11.00000 -1.50000
H23C 2 0.092486 0.847602 0.245520 11.00000 -1.50000
AFIX 0
C241 1 0.043853 0.450871 0.357552 11.00000 0.03068 0.01925 =
0.02256 -0.00055 -0.00047 -0.00140
C242 1 0.084899 0.588010 0.342585 11.00000 0.01875 0.02440 =
0.02640 0.00077 0.00178 0.00232
AFIX 43
H242 2 0.152781 0.584398 0.335017 11.00000 -1.20000
AFIX 0
C243 1 0.027579 0.729073 0.338681 11.00000 0.03567 0.02283 =
0.02089 -0.00199 0.00289 -0.00655
AFIX 43
H243 2 0.055685 0.822251 0.328084 11.00000 -1.20000
AFIX 0
C244 1 -0.071189 0.736594 0.350106 11.00000 0.02274 0.02880 =
0.02505 -0.00689 -0.00425 -0.00404
C245 1 -0.111063 0.600817 0.365453 11.00000 0.02824 0.03181 =
0.02985 -0.00259 0.00852 -0.00526
AFIX 43
H245 2 -0.178254 0.605451 0.373562 11.00000 -1.20000
AFIX 0
C246 1 -0.054066 0.457122 0.369203 11.00000 0.03619 0.03023 =
0.02124 0.00721 0.00069 -0.00840
AFIX 43
H246 2 -0.082224 0.363761 0.379709 11.00000 -1.20000
AFIX 0
C247 1 -0.134962 0.892319 0.345622 11.00000 0.03515 0.03215 =
0.05423 -0.00254 0.00514 0.00234
AFIX 137
H24A 2 -0.155199 0.913946 0.319305 11.00000 -1.50000
H24B 2 -0.092931 0.983100 0.356717 11.00000 -1.50000
H24C 2 -0.197887 0.880348 0.357953 11.00000 -1.50000
AFIX 0
O201 3 0.524862 0.520853 0.458903 11.00000 0.03231 0.03553 =
0.02248 -0.00896 0.00085 -0.01110
O202 3 0.565759 0.121662 0.366486 11.00000 0.03973 0.01603 =
0.03096 -0.00629 0.00762 0.01015
O203 3 0.266481 0.072393 0.306598 11.00000 0.05333 0.01592 =
0.02747 -0.00202 -0.00755 -0.00593
O204 3 0.052048 0.157188 0.385078 11.00000 0.02895 0.02287 =
0.09674 0.02076 -0.00376 -0.00806
S201 4 0.458817 0.378127 0.465785 11.00000 0.02517 0.02036 =
0.01698 -0.00167 -0.00097 0.00015
S202 4 0.552326 0.268523 0.389157 11.00000 0.02305 0.01477 =
0.02370 -0.00088 -0.00151 0.00379
S203 4 0.340283 0.207719 0.316555 11.00000 0.03461 0.01662 =
0.01906 -0.00226 -0.00379 0.00292
S204 4 0.103998 0.253354 0.357814 11.00000 0.02728 0.02280 =
0.03863 -0.00150 -0.01024 -0.00240
FE2 5 0.321040 0.125313 0.406877 11.00000 0.02934 0.01410 =
0.02128 0.00037 -0.00217 -0.00207
HKLF 4
REM shelxt_a.res in P2(1)
REM wR2 = 0.1413, GooF = S = 1.118, Restrained GooF = 1.116 for all data
REM R1 = 0.0645 for 13598 Fo > 4sig(Fo) and 0.0771 for all 15634 data
REM 936 parameters refined using 77 restraints
END
WGHT 0.0421 8.7198
REM Highest difference peak 0.692, deepest hole -0.558, 1-sigma level 0.092
Q1 1 0.6728 1.0108 0.1586 11.00000 0.05 0.69
Q2 1 0.2185 0.0163 0.3759 11.00000 0.05 0.55
Q3 1 0.1234 0.2815 0.3295 11.00000 0.05 0.52
Q4 1 0.5777 0.2451 0.3668 11.00000 0.05 0.41
Q5 1 -0.0607 0.7947 0.5182 11.00000 0.05 0.41
Q6 1 0.6954 0.8953 0.1461 11.00000 0.05 0.41
Q7 1 0.3886 0.3908 0.4516 11.00000 0.05 0.40
Q8 1 0.6096 0.8907 0.1046 11.00000 0.05 0.40
Q9 1 0.0152 0.8049 0.4985 11.00000 0.05 0.39
Q10 1 0.0195 1.3467 0.5527 11.00000 0.05 0.38
;
_shelx_res_checksum 85245
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O O302 0.2019(5) 0.8800(9) 0.06724(16) 0.0404(16) Uani d 1 . .
O O301 0.3328(8) 1.0441(10) 0.0871(3) 0.082(3) Uani d 1 . .
C C302 0.2893(7) 0.9172(12) 0.0894(3) 0.039(2) Uani d 1 . .
C C301 0.3220(7) 0.7888(12) 0.1170(3) 0.042(2) Uani d 1 . .
H H31A 0.394050 0.809118 0.128069 0.063 Uiso calc 1 . .
H H31B 0.318020 0.682261 0.104850 0.063 Uiso calc 1 . .
H H31C 0.275572 0.790119 0.136324 0.063 Uiso calc 1 . .
C C303 0.1616(9) 1.0037(15) 0.0410(3) 0.053(3) Uani d 1 . .
H H33A 0.218106 1.043681 0.027269 0.064 Uiso calc 1 . .
H H33B 0.134494 1.096791 0.054169 0.064 Uiso calc 1 . .
C C304 0.0751(8) 0.9301(18) 0.0146(3) 0.070(4) Uani d 1 . .
H H34A 0.103034 0.840200 0.001197 0.104 Uiso calc 1 . .
H H34B 0.045733 1.013067 -0.002940 0.104 Uiso calc 1 . .
H H34C 0.020113 0.889019 0.028512 0.104 Uiso calc 1 . .
C C401 0.019(4) 0.620(5) 0.4610(11) 0.122(14) Uiso d 0.5 A -1
H H41A 0.073944 0.678074 0.450308 0.184 Uiso calc 0.5 A -1
H H41B 0.044979 0.513789 0.470248 0.184 Uiso calc 0.5 A -1
H H41C -0.041286 0.603631 0.442006 0.184 Uiso calc 0.5 A -1
C C402 -0.014(4) 0.715(5) 0.4916(12) 0.132(15) Uiso d 0.5 A -1
C C403 -0.030(3) 0.938(4) 0.5289(9) 0.101(11) Uiso d 0.5 A -1
H H43A -0.007999 0.870434 0.550955 0.121 Uiso calc 0.5 A -1
H H43B -0.106811 0.945374 0.525171 0.121 Uiso calc 0.5 A -1
C C404 0.019(11) 1.108(8) 0.533(3) 0.48(11) Uiso d 0.5 A -1
H H44A -0.003684 1.161578 0.554988 0.716 Uiso calc 0.5 A -1
H H44B 0.095859 1.098378 0.536910 0.716 Uiso calc 0.5 A -1
H H44C -0.002382 1.172886 0.511276 0.716 Uiso calc 0.5 A -1
O O401 -0.080(4) 0.619(7) 0.4992(17) 0.30(3) Uiso d 0.5 A -1
O O402 0.009(3) 0.869(5) 0.4964(10) 0.195(14) Uiso d 0.5 A -1
C C101 0.6785(6) 0.7154(8) 0.15101(19) 0.0170(15) Uani d 1 . .
C C102 0.7860(5) 0.7386(8) 0.14467(18) 0.0147(14) Uani d 1 . .
C C103 0.7917(5) 0.7065(8) 0.10642(19) 0.0137(14) Uani d 1 . .
C C104 0.6898(6) 0.6617(8) 0.0894(2) 0.0164(15) Uani d 1 . .
C C105 0.6191(6) 0.6691(9) 0.11706(19) 0.0169(15) Uani d 1 . .
H H105 0.546178 0.647098 0.113320 0.020 Uiso calc 1 . .
C C106 0.6740(9) 1.1116(10) 0.1363(3) 0.048(2) Uani d 1 . .
H H106 0.676195 1.130635 0.162033 0.058 Uiso calc 1 . .
C C107 0.7578(8) 1.1165(10) 0.1166(2) 0.0357(18) Uani d 1 . .
H H107 0.827240 1.141860 0.126978 0.043 Uiso calc 1 . .
C C108 0.7284(8) 1.0796(10) 0.0797(2) 0.036(2) Uani d 1 . .
H H108 0.772492 1.075304 0.060682 0.043 Uiso calc 1 . .
C C109 0.6193(9) 1.0497(11) 0.0760(3) 0.052(2) Uani d 1 . .
H H109 0.576682 1.019493 0.053953 0.062 Uiso calc 1 . .
C C110 0.5843(9) 1.0736(12) 0.1119(4) 0.060(3) Uani d 1 . .
H H110 0.514688 1.065122 0.117771 0.073 Uiso calc 1 . .
C C111 0.5623(6) 0.5692(9) 0.19891(18) 0.0184(16) Uani d 1 . .
C C112 0.4568(6) 0.5759(10) 0.2025(2) 0.0255(18) Uani d 1 . .
H H112 0.420108 0.676118 0.199333 0.031 Uiso calc 1 . .
C C113 0.4053(6) 0.4366(10) 0.2105(2) 0.030(2) Uani d 1 . .
H H113 0.332850 0.441734 0.212936 0.036 Uiso calc 1 . .
C C114 0.4566(6) 0.2891(10) 0.2153(2) 0.0277(18) Uani d 1 . .
C C115 0.5640(6) 0.2842(10) 0.2127(2) 0.0270(18) Uani d 1 . .
H H115 0.601207 0.184750 0.216704 0.032 Uiso calc 1 . .
C C116 0.6164(6) 0.4242(9) 0.2042(2) 0.0237(17) Uani d 1 . .
H H116 0.689038 0.420314 0.202045 0.028 Uiso calc 1 . .
C C117 0.4005(7) 0.1389(11) 0.2242(3) 0.038(2) Uani d 1 . .
H H11A 0.324963 0.159234 0.220905 0.057 Uiso calc 1 . .
H H11B 0.422818 0.107744 0.249918 0.057 Uiso calc 1 . .
H H11C 0.416613 0.050714 0.207783 0.057 Uiso calc 1 . .
C C121 0.8877(5) 0.6139(9) 0.20564(19) 0.0175(14) Uani d 1 . .
C C122 0.9002(6) 0.4589(10) 0.1911(2) 0.0227(17) Uani d 1 . .
H H122 0.908717 0.446872 0.165782 0.027 Uiso calc 1 . .
C C123 0.9003(6) 0.3230(9) 0.2134(2) 0.0208(16) Uani d 1 . .
H H123 0.908866 0.217976 0.203387 0.025 Uiso calc 1 . .
C C124 0.8880(6) 0.3398(9) 0.2505(2) 0.0229(17) Uani d 1 . .
C C125 0.8758(7) 0.4941(10) 0.2647(2) 0.0269(19) Uani d 1 . .
H H125 0.866093 0.506131 0.289974 0.032 Uiso calc 1 . .
C C126 0.8777(6) 0.6324(11) 0.2425(2) 0.0245(17) Uani d 1 . .
H H126 0.872088 0.737845 0.252668 0.029 Uiso calc 1 . .
C C127 0.8859(8) 0.1917(11) 0.2746(3) 0.039(2) Uani d 1 . .
H H12A 0.850430 0.102623 0.260276 0.058 Uiso calc 1 . .
H H12B 0.848268 0.217017 0.295646 0.058 Uiso calc 1 . .
H H12C 0.957674 0.159130 0.283617 0.058 Uiso calc 1 . .
C C131 0.9776(6) 0.5641(9) 0.0996(2) 0.0197(16) Uani d 1 . .
C C132 0.9466(6) 0.4070(10) 0.0901(2) 0.0241(17) Uani d 1 . .
H H132 0.885212 0.387619 0.073402 0.029 Uiso calc 1 . .
C C133 1.0065(7) 0.2791(10) 0.1052(2) 0.0304(19) Uani d 1 . .
H H133 0.986432 0.171149 0.098372 0.036 Uiso calc 1 . .
C C134 1.0954(7) 0.3038(10) 0.1303(3) 0.034(2) Uani d 1 . .
C C135 1.1247(7) 0.4620(11) 0.1387(3) 0.036(2) Uani d 1 . .
H H135 1.185795 0.481630 0.155551 0.043 Uiso calc 1 . .
C C136 1.0668(6) 0.5942(10) 0.1232(2) 0.0251(17) Uani d 1 . .
H H136 1.088703 0.702586 0.128963 0.030 Uiso calc 1 . .
C C137 1.1523(8) 0.1629(12) 0.1493(3) 0.055(3) Uani d 1 . .
H H13A 1.118087 0.061268 0.140591 0.082 Uiso calc 1 . .
H H13B 1.151337 0.172696 0.176051 0.082 Uiso calc 1 . .
H H13C 1.224881 0.162491 0.143867 0.082 Uiso calc 1 . .
C C141 0.5258(6) 0.5780(9) 0.03975(19) 0.0201(16) Uani d 1 . .
C C142 0.4546(6) 0.6859(10) 0.0215(2) 0.0278(18) Uani d 1 . .
H H142 0.478353 0.782038 0.010764 0.033 Uiso calc 1 . .
C C143 0.3488(7) 0.6527(12) 0.0191(2) 0.033(2) Uani d 1 . .
H H143 0.300445 0.728624 0.007112 0.039 Uiso calc 1 . .
C C144 0.3112(7) 0.5114(11) 0.0337(2) 0.0298(19) Uani d 1 . .
C C145 0.3859(6) 0.4020(10) 0.0516(2) 0.0291(18) Uani d 1 . .
H H145 0.362839 0.304189 0.061867 0.035 Uiso calc 1 . .
C C146 0.4922(6) 0.4354(9) 0.0545(2) 0.0224(17) Uani d 1 . .
H H146 0.541403 0.360830 0.066588 0.027 Uiso calc 1 . .
C C147 0.1990(8) 0.4707(14) 0.0302(3) 0.053(3) Uani d 1 . .
H H14A 0.157576 0.570024 0.025253 0.079 Uiso calc 1 . .
H H14B 0.182573 0.421036 0.053162 0.079 Uiso calc 1 . .
H H14C 0.182263 0.394032 0.009727 0.079 Uiso calc 1 . .
O O101 0.5471(4) 0.8825(7) 0.18655(16) 0.0320(13) Uani d 1 . .
O O102 0.8646(5) 0.9309(6) 0.19989(15) 0.0297(13) Uani d 1 . .
O O103 0.9574(4) 0.8810(7) 0.09473(16) 0.0276(12) Uani d 1 . .
O O104 0.7156(5) 0.4602(8) 0.03656(16) 0.0355(15) Uani d 1 . .
S S101 0.63028(15) 0.7577(2) 0.19392(5) 0.0228(4) Uani d 1 . .
S S102 0.89479(15) 0.7922(2) 0.17760(5) 0.0206(4) Uani d 1 . .
S S103 0.90017(14) 0.7324(2) 0.08063(5) 0.0190(4) Uani d 1 . .
S S104 0.66225(15) 0.6178(3) 0.04131(5) 0.0231(4) Uani d 1 . .
Fe Fe1 0.69263(8) 0.88908(13) 0.11238(3) 0.0196(2) Uani d 1 . .
C C201 0.3745(6) 0.3500(8) 0.4237(2) 0.0182(15) Uani d 1 . .
C C202 0.4148(6) 0.2993(8) 0.3905(2) 0.0175(15) Uani d 1 . .
C C203 0.3270(6) 0.2731(9) 0.36286(19) 0.0191(15) Uani d 1 . .
C C204 0.2339(6) 0.3009(9) 0.3793(2) 0.0229(17) Uani d 1 . .
C C205 0.2620(6) 0.3500(8) 0.4165(2) 0.0170(15) Uani d 1 . .
H H205 0.215040 0.377873 0.433633 0.020 Uiso calc 1 . .
C C206 0.3394(8) -0.1137(11) 0.3920(3) 0.042(2) Uani d 1 . .
H H206 0.355231 -0.152206 0.368798 0.050 Uiso calc 1 . .
C C207 0.2399(8) -0.0883(10) 0.4019(3) 0.043(2) Uani d 1 . .
H H207 0.175703 -0.105685 0.386607 0.052 Uiso calc 1 . .
C C208 0.2511(8) -0.0320(11) 0.4388(3) 0.037(2) Uani d 1 . .
H H208 0.195430 -0.004158 0.452395 0.045 Uiso calc 1 . .
C C209 0.3570(8) -0.0240(10) 0.4519(2) 0.034(2) Uani d 1 . .
H H209 0.387117 0.007772 0.475917 0.041 Uiso calc 1 . .
C C210 0.4114(7) -0.0731(10) 0.4219(2) 0.033(2) Uani d 1 . .
H H210 0.485183 -0.077261 0.422473 0.039 Uiso calc 1 . .
C C211 0.3660(6) 0.4463(9) 0.4945(2) 0.0226(17) Uani d 1 . .
C C212 0.3400(7) 0.3503(11) 0.5225(2) 0.038(2) Uani d 1 . .
H H212 0.363088 0.240605 0.524826 0.045 Uiso calc 1 . .
C C213 0.2789(8) 0.4169(15) 0.5477(3) 0.053(3) Uani d 1 . .
H H213 0.259883 0.350910 0.567165 0.064 Uiso calc 1 . .
C C214 0.2449(8) 0.5790(14) 0.5450(3) 0.044(3) Uani d 1 . .
C C215 0.2722(8) 0.6676(11) 0.5163(3) 0.043(2) Uani d 1 . .
H H215 0.248836 0.777076 0.513905 0.051 Uiso calc 1 . .
C C216 0.3316(7) 0.6080(10) 0.4906(2) 0.0322(19) Uani d 1 . .
H H216 0.348872 0.673973 0.470908 0.039 Uiso calc 1 . .
C C217 0.1813(9) 0.6507(19) 0.5726(3) 0.072(4) Uani d 1 . .
H H21A 0.164808 0.764253 0.566084 0.108 Uiso calc 1 . .
H H21B 0.221131 0.645999 0.597236 0.108 Uiso calc 1 . .
H H21C 0.116247 0.588928 0.572498 0.108 Uiso calc 1 . .
C C221 0.5747(5) 0.4392(9) 0.3607(2) 0.0174(15) Uani d 1 . .
C C222 0.5648(6) 0.5958(9) 0.3742(2) 0.0184(16) Uani d 1 . .
H H222 0.549024 0.612267 0.398659 0.022 Uiso calc 1 . .
C C223 0.5781(6) 0.7284(9) 0.3515(2) 0.0238(17) Uani d 1 . .
H H223 0.570910 0.835536 0.360606 0.029 Uiso calc 1 . .
C C224 0.6020(6) 0.7056(10) 0.3156(2) 0.0217(16) Uani d 1 . .
C C225 0.6153(7) 0.5481(11) 0.3034(2) 0.0301(19) Uani d 1 . .
H H225 0.634158 0.531351 0.279364 0.036 Uiso calc 1 . .
C C226 0.6018(6) 0.4150(10) 0.3255(2) 0.0245(17) Uani d 1 . .
H H226 0.610885 0.308029 0.316567 0.029 Uiso calc 1 . .
C C227 0.6101(8) 0.8468(11) 0.2903(2) 0.035(2) Uani d 1 . .
H H22A 0.550007 0.846661 0.270979 0.052 Uiso calc 1 . .
H H22B 0.674810 0.837783 0.278828 0.052 Uiso calc 1 . .
H H22C 0.610914 0.948323 0.304338 0.052 Uiso calc 1 . .
C C231 0.2836(6) 0.3862(10) 0.29424(19) 0.0213(15) Uani d 1 . .
C C232 0.3325(6) 0.5376(9) 0.3003(2) 0.0210(16) Uani d 1 . .
H H232 0.393805 0.546765 0.317552 0.025 Uiso calc 1 . .
C C233 0.2921(6) 0.6729(9) 0.2816(2) 0.0241(17) Uani d 1 . .
H H233 0.326192 0.774844 0.285798 0.029 Uiso calc 1 . .
C C234 0.2023(6) 0.6621(9) 0.2566(2) 0.0223(17) Uani d 1 . .
C C235 0.1552(6) 0.5128(9) 0.2506(2) 0.0213(16) Uani d 1 . .
H H235 0.094025 0.504442 0.233252 0.026 Uiso calc 1 . .
C C236 0.1943(6) 0.3741(10) 0.2690(2) 0.0238(16) Uani d 1 . .
H H236 0.160336 0.272239 0.264440 0.029 Uiso calc 1 . .
C C237 0.1561(7) 0.8133(10) 0.2355(3) 0.035(2) Uani d 1 . .
H H23A 0.139064 0.786503 0.209259 0.053 Uiso calc 1 . .
H H23B 0.207381 0.901845 0.238207 0.053 Uiso calc 1 . .
H H23C 0.092486 0.847602 0.245520 0.053 Uiso calc 1 . .
C C241 0.0439(6) 0.4509(9) 0.3576(2) 0.0245(17) Uani d 1 . .
C C242 0.0849(6) 0.5880(9) 0.3426(2) 0.0233(17) Uani d 1 . .
H H242 0.152781 0.584398 0.335017 0.028 Uiso calc 1 . .
C C243 0.0276(6) 0.7291(10) 0.3387(2) 0.0265(17) Uani d 1 . .
H H243 0.055685 0.822251 0.328084 0.032 Uiso calc 1 . .
C C244 -0.0712(6) 0.7366(10) 0.3501(2) 0.0261(17) Uani d 1 . .
C C245 -0.1111(6) 0.6008(10) 0.3655(2) 0.0296(19) Uani d 1 . .
H H245 -0.178254 0.605451 0.373562 0.035 Uiso calc 1 . .
C C246 -0.0541(7) 0.4571(10) 0.3692(2) 0.0295(19) Uani d 1 . .
H H246 -0.082224 0.363761 0.379709 0.035 Uiso calc 1 . .
C C247 -0.1350(7) 0.8923(12) 0.3456(3) 0.041(2) Uani d 1 . .
H H24A -0.155199 0.913946 0.319305 0.061 Uiso calc 1 . .
H H24B -0.092931 0.983100 0.356717 0.061 Uiso calc 1 . .
H H24C -0.197887 0.880348 0.357953 0.061 Uiso calc 1 . .
O O201 0.5249(5) 0.5209(7) 0.45890(15) 0.0303(14) Uani d 1 . .
O O202 0.5658(4) 0.1217(7) 0.36649(15) 0.0286(13) Uani d 1 . .
O O203 0.2665(5) 0.0724(7) 0.30660(16) 0.0333(14) Uani d 1 . .
O O204 0.0520(5) 0.1572(7) 0.3851(2) 0.0505(19) Uani d 1 . .
S S201 0.45882(14) 0.3781(2) 0.46578(5) 0.0211(4) Uani d 1 . .
S S202 0.55233(14) 0.2685(2) 0.38916(5) 0.0209(4) Uani d 1 . .
S S203 0.34028(16) 0.2077(2) 0.31656(5) 0.0240(4) Uani d 1 . .
S S204 0.10400(16) 0.2534(3) 0.35781(6) 0.0308(5) Uani d 1 . .
Fe Fe2 0.32104(9) 0.12531(13) 0.40688(3) 0.0220(2) 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
O302 0.032(3) 0.058(4) 0.031(3) 0.011(3) 0.006(3) 0.018(3)
O301 0.114(8) 0.043(5) 0.083(6) -0.027(5) -0.015(6) 0.028(5)
C302 0.031(5) 0.045(6) 0.043(5) -0.001(4) 0.009(4) 0.007(5)
C301 0.038(5) 0.041(6) 0.048(6) 0.002(4) 0.004(4) 0.010(5)
C303 0.059(7) 0.068(7) 0.035(6) 0.025(6) 0.017(5) 0.020(5)
C304 0.030(5) 0.133(13) 0.047(6) 0.005(7) 0.006(5) 0.045(7)
C101 0.020(4) 0.013(4) 0.017(4) 0.001(3) 0.000(3) -0.003(3)
C102 0.015(3) 0.010(3) 0.019(3) -0.004(3) 0.004(3) -0.005(3)
C103 0.018(3) 0.007(3) 0.018(4) 0.000(3) 0.007(3) 0.003(3)
C104 0.022(4) 0.009(3) 0.019(4) 0.002(3) 0.006(3) 0.001(3)
C105 0.012(3) 0.022(4) 0.017(4) -0.002(3) 0.002(3) -0.002(3)
C106 0.087(6) 0.009(4) 0.057(5) 0.006(5) 0.043(4) 0.000(4)
C107 0.056(5) 0.010(4) 0.043(4) -0.012(4) 0.011(4) 0.005(4)
C108 0.058(5) 0.018(4) 0.034(4) 0.001(4) 0.019(4) 0.011(4)
C109 0.060(5) 0.016(4) 0.073(6) 0.007(4) -0.021(5) 0.019(5)
C110 0.043(5) 0.023(5) 0.123(8) 0.014(4) 0.041(5) 0.035(6)
C111 0.022(4) 0.028(4) 0.006(3) -0.001(3) 0.007(3) 0.000(3)
C112 0.027(4) 0.024(4) 0.026(4) 0.009(3) 0.005(3) 0.012(3)
C113 0.021(4) 0.034(5) 0.037(5) 0.006(3) 0.013(4) 0.009(4)
C114 0.031(4) 0.029(4) 0.025(4) -0.003(4) 0.013(3) 0.001(4)
C115 0.028(4) 0.027(4) 0.028(4) 0.004(4) 0.012(3) -0.002(4)
C116 0.021(4) 0.024(4) 0.028(4) 0.001(3) 0.010(3) -0.002(3)
C117 0.047(5) 0.020(4) 0.052(6) -0.008(4) 0.033(5) -0.003(4)
C121 0.019(4) 0.012(3) 0.021(4) -0.005(3) 0.001(3) 0.002(3)
C122 0.018(4) 0.028(4) 0.023(4) -0.010(3) 0.005(3) -0.008(3)
C123 0.016(4) 0.021(4) 0.025(4) -0.003(3) 0.000(3) -0.005(3)
C124 0.018(4) 0.019(4) 0.030(4) -0.003(3) -0.001(3) 0.002(3)
C125 0.034(5) 0.031(5) 0.015(4) -0.004(4) 0.000(3) -0.008(3)
C126 0.021(4) 0.025(4) 0.028(4) -0.002(3) 0.006(3) -0.006(4)
C127 0.052(6) 0.033(5) 0.031(5) -0.001(4) 0.005(4) 0.005(4)
C131 0.015(4) 0.018(4) 0.029(4) -0.007(3) 0.012(3) -0.004(3)
C132 0.025(4) 0.019(4) 0.029(4) -0.002(3) 0.006(3) -0.005(3)
C133 0.035(5) 0.015(4) 0.043(5) -0.003(4) 0.011(4) -0.002(4)
C134 0.033(5) 0.026(5) 0.045(5) 0.012(4) 0.015(4) 0.006(4)
C135 0.017(4) 0.036(5) 0.052(6) -0.005(4) -0.001(4) 0.004(4)
C136 0.018(4) 0.020(4) 0.039(5) -0.002(3) 0.010(3) -0.002(3)
C137 0.044(6) 0.035(6) 0.083(9) 0.016(5) 0.002(6) 0.009(6)
C141 0.024(4) 0.024(4) 0.011(3) -0.007(3) -0.001(3) -0.006(3)
C142 0.030(4) 0.032(5) 0.022(4) -0.002(4) 0.004(3) 0.003(3)
C143 0.027(4) 0.046(6) 0.023(4) 0.003(4) -0.006(3) 0.009(4)
C144 0.028(5) 0.037(5) 0.023(4) 0.000(4) 0.001(4) -0.004(4)
C145 0.034(4) 0.021(4) 0.034(4) -0.006(4) 0.009(4) 0.000(4)
C146 0.030(4) 0.018(4) 0.018(4) 0.002(3) 0.000(3) 0.000(3)
C147 0.036(6) 0.055(7) 0.068(8) -0.013(5) 0.004(5) -0.007(6)
O101 0.039(3) 0.021(3) 0.041(3) 0.003(3) 0.024(3) -0.004(3)
O102 0.044(4) 0.018(3) 0.027(3) -0.004(2) 0.001(3) -0.007(2)
O103 0.032(3) 0.010(2) 0.043(3) -0.007(2) 0.012(3) -0.001(3)
O104 0.035(3) 0.046(4) 0.027(3) 0.006(3) 0.007(3) -0.019(3)
S101 0.0270(10) 0.0240(10) 0.0192(9) -0.0033(8) 0.0100(8) -0.0061(8)
S102 0.0235(10) 0.0153(9) 0.0226(9) -0.0061(7) 0.0012(8) -0.0026(8)
S103 0.0193(9) 0.0150(9) 0.0246(9) -0.0006(7) 0.0103(7) 0.0003(7)
S104 0.0245(10) 0.0300(10) 0.0153(9) -0.0031(9) 0.0048(7) -0.0017(8)
Fe1 0.0217(5) 0.0145(5) 0.0234(6) 0.0014(5) 0.0063(4) 0.0003(5)
C201 0.021(4) 0.007(3) 0.025(4) 0.001(3) -0.001(3) 0.001(3)
C202 0.025(4) 0.007(3) 0.021(4) -0.005(3) 0.002(3) 0.000(3)
C203 0.029(4) 0.009(3) 0.019(4) 0.002(3) -0.003(3) 0.001(3)
C204 0.031(4) 0.016(4) 0.019(4) 0.004(3) -0.006(3) 0.006(3)
C205 0.022(4) 0.011(3) 0.017(4) 0.001(3) 0.002(3) -0.002(3)
C206 0.071(7) 0.011(4) 0.042(5) 0.003(5) 0.002(5) -0.001(4)
C207 0.053(6) 0.012(4) 0.059(7) -0.008(4) -0.013(5) 0.011(4)
C208 0.046(6) 0.025(5) 0.043(6) 0.002(4) 0.012(5) 0.017(4)
C209 0.060(6) 0.013(4) 0.027(5) -0.003(4) -0.003(4) 0.012(3)
C210 0.042(5) 0.016(4) 0.038(5) 0.002(4) -0.001(4) 0.009(4)
C211 0.031(4) 0.020(4) 0.016(4) -0.003(3) 0.000(3) 0.000(3)
C212 0.044(5) 0.033(5) 0.037(5) 0.009(4) 0.008(4) 0.013(4)
C213 0.055(6) 0.079(8) 0.030(5) 0.027(6) 0.023(5) 0.027(5)
C214 0.038(5) 0.068(8) 0.028(5) 0.012(5) 0.010(4) -0.002(5)
C215 0.048(6) 0.032(5) 0.049(6) 0.014(4) 0.014(5) -0.004(4)
C216 0.053(6) 0.021(4) 0.023(4) 0.007(4) 0.008(4) -0.002(4)
C217 0.064(8) 0.114(11) 0.043(6) 0.043(8) 0.026(6) 0.014(7)
C221 0.012(3) 0.017(4) 0.022(4) 0.006(3) 0.001(3) 0.002(3)
C222 0.022(4) 0.017(4) 0.016(3) -0.001(3) 0.001(3) -0.002(3)
C223 0.027(4) 0.016(4) 0.029(4) -0.001(3) 0.006(3) -0.001(3)
C224 0.021(4) 0.026(4) 0.018(4) 0.002(3) 0.001(3) -0.001(3)
C225 0.032(5) 0.034(5) 0.026(4) 0.006(4) 0.009(4) -0.003(4)
C226 0.027(4) 0.023(4) 0.024(4) 0.009(3) 0.007(3) -0.003(3)
C227 0.052(6) 0.028(5) 0.025(4) -0.003(4) 0.006(4) 0.007(4)
C231 0.032(4) 0.016(4) 0.014(3) 0.003(3) -0.001(3) -0.002(3)
C232 0.024(4) 0.022(4) 0.017(4) -0.003(3) 0.003(3) -0.002(3)
C233 0.024(4) 0.019(4) 0.029(4) -0.002(3) 0.003(3) 0.001(3)
C234 0.020(4) 0.021(4) 0.025(4) 0.003(3) 0.002(3) 0.005(3)
C235 0.014(4) 0.022(4) 0.027(4) 0.001(3) -0.002(3) 0.006(3)
C236 0.029(4) 0.022(4) 0.020(4) -0.003(4) 0.005(3) -0.003(3)
C237 0.035(5) 0.025(5) 0.043(5) -0.004(4) -0.008(4) 0.010(4)
C241 0.031(4) 0.019(4) 0.023(4) -0.001(3) 0.000(3) -0.001(3)
C242 0.019(4) 0.024(4) 0.026(4) 0.002(3) 0.002(3) 0.001(3)
C243 0.036(5) 0.023(4) 0.021(4) -0.007(3) 0.003(3) -0.002(3)
C244 0.023(4) 0.029(4) 0.025(4) -0.004(3) -0.004(3) -0.007(4)
C245 0.028(4) 0.032(5) 0.030(4) -0.005(4) 0.009(3) -0.003(4)
C246 0.036(5) 0.030(5) 0.021(4) -0.008(4) 0.001(4) 0.007(4)
C247 0.035(5) 0.032(5) 0.054(6) 0.002(4) 0.005(4) -0.003(5)
O201 0.032(3) 0.036(3) 0.022(3) -0.011(3) 0.001(2) -0.009(3)
O202 0.040(3) 0.016(3) 0.031(3) 0.010(3) 0.008(3) -0.006(3)
O203 0.053(4) 0.016(3) 0.027(3) -0.006(3) -0.008(3) -0.002(2)
O204 0.029(3) 0.023(3) 0.097(6) -0.008(3) -0.004(4) 0.021(4)
S201 0.0252(10) 0.0204(9) 0.0170(9) 0.0001(8) -0.0010(7) -0.0017(8)
S202 0.0230(9) 0.0148(9) 0.0237(9) 0.0038(7) -0.0015(7) -0.0009(8)
S203 0.0346(11) 0.0166(9) 0.0191(9) 0.0029(8) -0.0038(8) -0.0023(8)
S204 0.0273(11) 0.0228(10) 0.0386(12) -0.0024(9) -0.0102(9) -0.0015(9)
Fe2 0.0293(6) 0.0141(5) 0.0213(5) -0.0021(5) -0.0022(5) 0.0004(5)
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'
O O 0.0106 0.0060 '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
C302 O302 C303 . . 116.4(8) ?
O301 C302 O302 . . 121.7(10) ?
O301 C302 C301 . . 125.0(10) ?
O302 C302 C301 . . 113.2(8) ?
C302 C301 H31A . . 109.5 ?
C302 C301 H31B . . 109.5 ?
H31A C301 H31B . . 109.5 ?
C302 C301 H31C . . 109.5 ?
H31A C301 H31C . . 109.5 ?
H31B C301 H31C . . 109.5 ?
O302 C303 C304 . . 108.5(10) ?
O302 C303 H33A . . 110.0 ?
C304 C303 H33A . . 110.0 ?
O302 C303 H33B . . 110.0 ?
C304 C303 H33B . . 110.0 ?
H33A C303 H33B . . 108.4 ?
C303 C304 H34A . . 109.5 ?
C303 C304 H34B . . 109.5 ?
H34A C304 H34B . . 109.5 ?
C303 C304 H34C . . 109.5 ?
H34A C304 H34C . . 109.5 ?
H34B C304 H34C . . 109.5 ?
C402 C401 H41A . . 109.5 ?
C402 C401 H41B . . 109.5 ?
H41A C401 H41B . . 109.5 ?
C402 C401 H41C . . 109.5 ?
H41A C401 H41C . . 109.5 ?
H41B C401 H41C . . 109.5 ?
O401 C402 O402 . . 139(5) ?
O401 C402 C401 . . 96(5) ?
O402 C402 C401 . . 122(4) ?
O402 C403 C404 . . 105(3) ?
O402 C403 H43A . . 110.6 ?
C404 C403 H43A . . 110.6 ?
O402 C403 H43B . . 110.6 ?
C404 C403 H43B . . 110.6 ?
H43A C403 H43B . . 108.8 ?
C403 C404 H44A . . 109.5 ?
C403 C404 H44B . . 109.5 ?
H44A C404 H44B . . 109.5 ?
C403 C404 H44C . . 109.5 ?
H44A C404 H44C . . 109.5 ?
H44B C404 H44C . . 109.5 ?
C402 O402 C403 . . 113(4) ?
C105 C101 C102 . . 108.6(6) ?
C105 C101 S101 . . 127.2(5) ?
C102 C101 S101 . . 123.9(5) ?
C105 C101 Fe1 . . 70.7(4) ?
C102 C101 Fe1 . . 68.0(4) ?
S101 C101 Fe1 . . 122.8(4) ?
C103 C102 C101 . . 107.4(6) ?
C103 C102 S102 . . 124.8(5) ?
C101 C102 S102 . . 127.8(5) ?
C103 C102 Fe1 . . 68.9(4) ?
C101 C102 Fe1 . . 70.0(4) ?
S102 C102 Fe1 . . 127.4(4) ?
C104 C103 C102 . . 108.3(6) ?
C104 C103 S103 . . 122.5(5) ?
C102 C103 S103 . . 128.9(5) ?
C104 C103 Fe1 . . 71.1(4) ?
C102 C103 Fe1 . . 69.2(4) ?
S103 C103 Fe1 . . 121.2(3) ?
C103 C104 C105 . . 108.2(6) ?
C103 C104 S104 . . 122.6(5) ?
C105 C104 S104 . . 129.1(6) ?
C103 C104 Fe1 . . 67.6(4) ?
C105 C104 Fe1 . . 69.9(4) ?
S104 C104 Fe1 . . 125.3(4) ?
C101 C105 C104 . . 107.5(6) ?
C101 C105 Fe1 . . 68.5(4) ?
C104 C105 Fe1 . . 69.0(4) ?
C101 C105 H105 . . 126.2 ?
C104 C105 H105 . . 126.2 ?
Fe1 C105 H105 . . 127.8 ?
C107 C106 C110 . . 108.5(9) ?
C107 C106 Fe1 . . 70.3(5) ?
C110 C106 Fe1 . . 70.3(6) ?
C107 C106 H106 . . 125.8 ?
C110 C106 H106 . . 125.8 ?
Fe1 C106 H106 . . 125.2 ?
C106 C107 C108 . . 111.3(9) ?
C106 C107 Fe1 . . 70.7(5) ?
C108 C107 Fe1 . . 70.5(5) ?
C106 C107 H107 . . 124.3 ?
C108 C107 H107 . . 124.3 ?
Fe1 C107 H107 . . 126.0 ?
C107 C108 C109 . . 106.2(9) ?
C107 C108 Fe1 . . 69.9(5) ?
C109 C108 Fe1 . . 68.4(5) ?
C107 C108 H108 . . 126.9 ?
C109 C108 H108 . . 126.9 ?
Fe1 C108 H108 . . 126.3 ?
C108 C109 C110 . . 107.9(10) ?
C108 C109 Fe1 . . 71.0(5) ?
C110 C109 Fe1 . . 70.6(6) ?
C108 C109 H109 . . 126.1 ?
C110 C109 H109 . . 126.1 ?
Fe1 C109 H109 . . 124.0 ?
C106 C110 C109 . . 106.1(9) ?
C106 C110 Fe1 . . 69.8(5) ?
C109 C110 Fe1 . . 67.8(5) ?
C106 C110 H110 . . 126.9 ?
C109 C110 H110 . . 126.9 ?
Fe1 C110 H110 . . 127.0 ?
C116 C111 C112 . . 120.4(7) ?
C116 C111 S101 . . 120.9(6) ?
C112 C111 S101 . . 118.1(6) ?
C113 C112 C111 . . 119.5(7) ?
C113 C112 H112 . . 120.2 ?
C111 C112 H112 . . 120.2 ?
C112 C113 C114 . . 121.5(7) ?
C112 C113 H113 . . 119.2 ?
C114 C113 H113 . . 119.2 ?
C113 C114 C115 . . 118.6(7) ?
C113 C114 C117 . . 121.2(7) ?
C115 C114 C117 . . 120.2(8) ?
C116 C115 C114 . . 120.2(7) ?
C116 C115 H115 . . 119.9 ?
C114 C115 H115 . . 119.9 ?
C111 C116 C115 . . 119.7(7) ?
C111 C116 H116 . . 120.1 ?
C115 C116 H116 . . 120.1 ?
C114 C117 H11A . . 109.5 ?
C114 C117 H11B . . 109.5 ?
H11A C117 H11B . . 109.5 ?
C114 C117 H11C . . 109.5 ?
H11A C117 H11C . . 109.5 ?
H11B C117 H11C . . 109.5 ?
C126 C121 C122 . . 120.1(7) ?
C126 C121 S102 . . 119.0(6) ?
C122 C121 S102 . . 120.8(6) ?
C123 C122 C121 . . 120.4(7) ?
C123 C122 H122 . . 119.8 ?
C121 C122 H122 . . 119.8 ?
C122 C123 C124 . . 120.1(7) ?
C122 C123 H123 . . 119.9 ?
C124 C123 H123 . . 119.9 ?
C123 C124 C125 . . 119.2(7) ?
C123 C124 C127 . . 120.2(7) ?
C125 C124 C127 . . 120.6(7) ?
C124 C125 C126 . . 120.9(7) ?
C124 C125 H125 . . 119.5 ?
C126 C125 H125 . . 119.5 ?
C121 C126 C125 . . 119.3(7) ?
C121 C126 H126 . . 120.4 ?
C125 C126 H126 . . 120.4 ?
C124 C127 H12A . . 109.5 ?
C124 C127 H12B . . 109.5 ?
H12A C127 H12B . . 109.5 ?
C124 C127 H12C . . 109.5 ?
H12A C127 H12C . . 109.5 ?
H12B C127 H12C . . 109.5 ?
C136 C131 C132 . . 121.4(8) ?
C136 C131 S103 . . 119.1(6) ?
C132 C131 S103 . . 119.6(6) ?
C133 C132 C131 . . 118.7(8) ?
C133 C132 H132 . . 120.6 ?
C131 C132 H132 . . 120.6 ?
C132 C133 C134 . . 121.9(8) ?
C132 C133 H133 . . 119.1 ?
C134 C133 H133 . . 119.1 ?
C135 C134 C133 . . 117.8(8) ?
C135 C134 C137 . . 121.4(9) ?
C133 C134 C137 . . 120.7(8) ?
C134 C135 C136 . . 121.7(8) ?
C134 C135 H135 . . 119.2 ?
C136 C135 H135 . . 119.2 ?
C131 C136 C135 . . 118.5(8) ?
C131 C136 H136 . . 120.7 ?
C135 C136 H136 . . 120.7 ?
C134 C137 H13A . . 109.5 ?
C134 C137 H13B . . 109.5 ?
H13A C137 H13B . . 109.5 ?
C134 C137 H13C . . 109.5 ?
H13A C137 H13C . . 109.5 ?
H13B C137 H13C . . 109.5 ?
C146 C141 C142 . . 120.6(7) ?
C146 C141 S104 . . 119.9(6) ?
C142 C141 S104 . . 119.4(6) ?
C143 C142 C141 . . 119.6(8) ?
C143 C142 H142 . . 120.2 ?
C141 C142 H142 . . 120.2 ?
C142 C143 C144 . . 121.9(8) ?
C142 C143 H143 . . 119.1 ?
C144 C143 H143 . . 119.1 ?
C143 C144 C145 . . 117.3(8) ?
C143 C144 C147 . . 122.7(9) ?
C145 C144 C147 . . 120.0(8) ?
C146 C145 C144 . . 121.2(8) ?
C146 C145 H145 . . 119.4 ?
C144 C145 H145 . . 119.4 ?
C141 C146 C145 . . 119.5(7) ?
C141 C146 H146 . . 120.3 ?
C145 C146 H146 . . 120.3 ?
C144 C147 H14A . . 109.5 ?
C144 C147 H14B . . 109.5 ?
H14A C147 H14B . . 109.5 ?
C144 C147 H14C . . 109.5 ?
H14A C147 H14C . . 109.5 ?
H14B C147 H14C . . 109.5 ?
O101 S101 C101 . . 107.3(3) ?
O101 S101 C111 . . 105.3(3) ?
C101 S101 C111 . . 98.4(3) ?
O102 S102 C102 . . 108.8(3) ?
O102 S102 C121 . . 106.3(3) ?
C102 S102 C121 . . 95.2(3) ?
O103 S103 C103 . . 107.6(3) ?
O103 S103 C131 . . 105.8(3) ?
C103 S103 C131 . . 98.0(3) ?
O104 S104 C141 . . 107.8(4) ?
O104 S104 C104 . . 104.6(3) ?
C141 S104 C104 . . 98.3(3) ?
C103 Fe1 C102 . . 41.9(3) ?
C103 Fe1 C109 . . 132.2(4) ?
C102 Fe1 C109 . . 170.8(4) ?
C103 Fe1 C101 . . 70.2(3) ?
C102 Fe1 C101 . . 42.0(3) ?
C109 Fe1 C101 . . 147.2(4) ?
C103 Fe1 C104 . . 41.3(3) ?
C102 Fe1 C104 . . 69.8(3) ?
C109 Fe1 C104 . . 110.2(4) ?
C101 Fe1 C104 . . 69.1(3) ?
C103 Fe1 C107 . . 115.6(3) ?
C102 Fe1 C107 . . 108.0(3) ?
C109 Fe1 C107 . . 66.9(4) ?
C101 Fe1 C107 . . 131.3(3) ?
C104 Fe1 C107 . . 148.4(3) ?
C103 Fe1 C106 . . 145.5(4) ?
C102 Fe1 C106 . . 113.2(4) ?
C109 Fe1 C106 . . 68.1(5) ?
C101 Fe1 C106 . . 107.8(3) ?
C104 Fe1 C106 . . 172.0(4) ?
C107 Fe1 C106 . . 39.0(4) ?
C103 Fe1 C108 . . 108.5(3) ?
C102 Fe1 C108 . . 130.6(3) ?
C109 Fe1 C108 . . 40.7(4) ?
C101 Fe1 C108 . . 169.9(4) ?
C104 Fe1 C108 . . 116.9(3) ?
C107 Fe1 C108 . . 39.6(4) ?
C106 Fe1 C108 . . 67.3(4) ?
C103 Fe1 C105 . . 69.9(3) ?
C102 Fe1 C105 . . 70.0(3) ?
C109 Fe1 C105 . . 116.5(4) ?
C101 Fe1 C105 . . 40.8(3) ?
C104 Fe1 C105 . . 41.1(3) ?
C107 Fe1 C105 . . 169.9(3) ?
C106 Fe1 C105 . . 131.9(3) ?
C108 Fe1 C105 . . 148.9(3) ?
C103 Fe1 C110 . . 173.2(5) ?
C102 Fe1 C110 . . 144.7(4) ?
C109 Fe1 C110 . . 41.6(5) ?
C101 Fe1 C110 . . 113.9(4) ?
C104 Fe1 C110 . . 133.7(4) ?
C107 Fe1 C110 . . 66.4(4) ?
C106 Fe1 C110 . . 39.9(5) ?
C108 Fe1 C110 . . 68.6(4) ?
C105 Fe1 C110 . . 109.2(4) ?
C202 C201 C205 . . 107.9(6) ?
C202 C201 S201 . . 121.3(5) ?
C205 C201 S201 . . 130.4(6) ?
C202 C201 Fe2 . . 68.1(4) ?
C205 C201 Fe2 . . 69.6(4) ?
S201 C201 Fe2 . . 121.6(4) ?
C203 C202 C201 . . 107.5(6) ?
C203 C202 S202 . . 130.9(6) ?
C201 C202 S202 . . 121.5(5) ?
C203 C202 Fe2 . . 69.6(4) ?
C201 C202 Fe2 . . 70.3(4) ?
S202 C202 Fe2 . . 122.6(4) ?
C204 C203 C202 . . 108.2(6) ?
C204 C203 S203 . . 128.7(6) ?
C202 C203 S203 . . 123.1(6) ?
C204 C203 Fe2 . . 69.2(4) ?
C202 C203 Fe2 . . 68.7(4) ?
S203 C203 Fe2 . . 125.7(4) ?
C205 C204 C203 . . 108.6(7) ?
C205 C204 S204 . . 126.2(6) ?
C203 C204 S204 . . 124.6(6) ?
C205 C204 Fe2 . . 70.5(4) ?
C203 C204 Fe2 . . 69.5(4) ?
S204 C204 Fe2 . . 119.4(4) ?
C204 C205 C201 . . 107.8(6) ?
C204 C205 Fe2 . . 68.6(4) ?
C201 C205 Fe2 . . 69.1(4) ?
C204 C205 H205 . . 126.1 ?
C201 C205 H205 . . 126.1 ?
Fe2 C205 H205 . . 127.7 ?
C210 C206 C207 . . 108.0(9) ?
C210 C206 Fe2 . . 69.5(5) ?
C207 C206 Fe2 . . 69.4(5) ?
C210 C206 H206 . . 126.0 ?
C207 C206 H206 . . 126.0 ?
Fe2 C206 H206 . . 126.6 ?
C206 C207 C208 . . 107.9(9) ?
C206 C207 Fe2 . . 70.9(5) ?
C208 C207 Fe2 . . 69.1(5) ?
C206 C207 H207 . . 126.1 ?
C208 C207 H207 . . 126.1 ?
Fe2 C207 H207 . . 125.5 ?
C209 C208 C207 . . 108.9(9) ?
C209 C208 Fe2 . . 71.3(5) ?
C207 C208 Fe2 . . 70.3(5) ?
C209 C208 H208 . . 125.6 ?
C207 C208 H208 . . 125.6 ?
Fe2 C208 H208 . . 124.4 ?
C208 C209 C210 . . 106.0(8) ?
C208 C209 Fe2 . . 68.8(5) ?
C210 C209 Fe2 . . 68.9(5) ?
C208 C209 H209 . . 127.0 ?
C210 C209 H209 . . 127.0 ?
Fe2 C209 H209 . . 126.8 ?
C206 C210 C209 . . 109.2(9) ?
C206 C210 Fe2 . . 71.1(5) ?
C209 C210 Fe2 . . 70.3(5) ?
C206 C210 H210 . . 125.4 ?
C209 C210 H210 . . 125.4 ?
Fe2 C210 H210 . . 124.8 ?
C212 C211 C216 . . 121.3(8) ?
C212 C211 S201 . . 120.3(6) ?
C216 C211 S201 . . 117.8(6) ?
C211 C212 C213 . . 118.5(9) ?
C211 C212 H212 . . 120.8 ?
C213 C212 H212 . . 120.8 ?
C212 C213 C214 . . 121.6(9) ?
C212 C213 H213 . . 119.2 ?
C214 C213 H213 . . 119.2 ?
C215 C214 C213 . . 117.1(8) ?
C215 C214 C217 . . 121.5(10) ?
C213 C214 C217 . . 121.4(10) ?
C214 C215 C216 . . 123.7(9) ?
C214 C215 H215 . . 118.1 ?
C216 C215 H215 . . 118.1 ?
C215 C216 C211 . . 117.7(8) ?
C215 C216 H216 . . 121.1 ?
C211 C216 H216 . . 121.1 ?
C214 C217 H21A . . 109.5 ?
C214 C217 H21B . . 109.5 ?
H21A C217 H21B . . 109.5 ?
C214 C217 H21C . . 109.5 ?
H21A C217 H21C . . 109.5 ?
H21B C217 H21C . . 109.5 ?
C226 C221 C222 . . 120.3(7) ?
C226 C221 S202 . . 120.1(6) ?
C222 C221 S202 . . 119.5(6) ?
C221 C222 C223 . . 119.5(7) ?
C221 C222 H222 . . 120.3 ?
C223 C222 H222 . . 120.3 ?
C222 C223 C224 . . 120.7(7) ?
C222 C223 H223 . . 119.6 ?
C224 C223 H223 . . 119.6 ?
C225 C224 C223 . . 118.5(7) ?
C225 C224 C227 . . 120.3(7) ?
C223 C224 C227 . . 121.2(7) ?
C226 C225 C224 . . 121.6(7) ?
C226 C225 H225 . . 119.2 ?
C224 C225 H225 . . 119.2 ?
C225 C226 C221 . . 119.3(7) ?
C225 C226 H226 . . 120.3 ?
C221 C226 H226 . . 120.3 ?
C224 C227 H22A . . 109.5 ?
C224 C227 H22B . . 109.5 ?
H22A C227 H22B . . 109.5 ?
C224 C227 H22C . . 109.5 ?
H22A C227 H22C . . 109.5 ?
H22B C227 H22C . . 109.5 ?
C236 C231 C232 . . 119.4(7) ?
C236 C231 S203 . . 120.1(6) ?
C232 C231 S203 . . 120.4(6) ?
C233 C232 C231 . . 120.3(7) ?
C233 C232 H232 . . 119.8 ?
C231 C232 H232 . . 119.8 ?
C232 C233 C234 . . 120.7(7) ?
C232 C233 H233 . . 119.7 ?
C234 C233 H233 . . 119.7 ?
C235 C234 C233 . . 118.7(7) ?
C235 C234 C237 . . 120.2(7) ?
C233 C234 C237 . . 121.1(7) ?
C234 C235 C236 . . 121.9(7) ?
C234 C235 H235 . . 119.0 ?
C236 C235 H235 . . 119.0 ?
C231 C236 C235 . . 119.0(7) ?
C231 C236 H236 . . 120.5 ?
C235 C236 H236 . . 120.5 ?
C234 C237 H23A . . 109.5 ?
C234 C237 H23B . . 109.5 ?
H23A C237 H23B . . 109.5 ?
C234 C237 H23C . . 109.5 ?
H23A C237 H23C . . 109.5 ?
H23B C237 H23C . . 109.5 ?
C246 C241 C242 . . 119.9(7) ?
C246 C241 S204 . . 116.2(6) ?
C242 C241 S204 . . 123.5(6) ?
C243 C242 C241 . . 120.1(7) ?
C243 C242 H242 . . 120.0 ?
C241 C242 H242 . . 120.0 ?
C242 C243 C244 . . 120.5(7) ?
C242 C243 H243 . . 119.7 ?
C244 C243 H243 . . 119.7 ?
C245 C244 C243 . . 119.2(8) ?
C245 C244 C247 . . 120.2(7) ?
C243 C244 C247 . . 120.6(8) ?
C244 C245 C246 . . 120.7(8) ?
C244 C245 H245 . . 119.7 ?
C246 C245 H245 . . 119.7 ?
C241 C246 C245 . . 119.6(7) ?
C241 C246 H246 . . 120.2 ?
C245 C246 H246 . . 120.2 ?
C244 C247 H24A . . 109.5 ?
C244 C247 H24B . . 109.5 ?
H24A C247 H24B . . 109.5 ?
C244 C247 H24C . . 109.5 ?
H24A C247 H24C . . 109.5 ?
H24B C247 H24C . . 109.5 ?
O201 S201 C211 . . 107.0(3) ?
O201 S201 C201 . . 104.9(3) ?
C211 S201 C201 . . 99.6(4) ?
O202 S202 C221 . . 106.0(3) ?
O202 S202 C202 . . 108.2(3) ?
C221 S202 C202 . . 97.8(3) ?
O203 S203 C231 . . 106.9(3) ?
O203 S203 C203 . . 108.8(4) ?
C231 S203 C203 . . 95.8(3) ?
O204 S204 C241 . . 104.7(4) ?
O204 S204 C204 . . 107.1(4) ?
C241 S204 C204 . . 100.5(4) ?
C202 Fe2 C204 . . 70.2(3) ?
C202 Fe2 C203 . . 41.7(3) ?
C204 Fe2 C203 . . 41.3(3) ?
C202 Fe2 C208 . . 162.2(4) ?
C204 Fe2 C208 . . 118.9(4) ?
C203 Fe2 C208 . . 154.6(4) ?
C202 Fe2 C201 . . 41.6(3) ?
C204 Fe2 C201 . . 69.4(3) ?
C203 Fe2 C201 . . 69.5(3) ?
C208 Fe2 C201 . . 124.3(4) ?
C202 Fe2 C210 . . 107.8(3) ?
C204 Fe2 C210 . . 165.9(3) ?
C203 Fe2 C210 . . 128.1(3) ?
C208 Fe2 C210 . . 67.3(4) ?
C201 Fe2 C210 . . 118.9(3) ?
C202 Fe2 C207 . . 155.0(4) ?
C204 Fe2 C207 . . 108.9(4) ?
C203 Fe2 C207 . . 121.1(4) ?
C208 Fe2 C207 . . 40.7(4) ?
C201 Fe2 C207 . . 163.1(4) ?
C210 Fe2 C207 . . 66.7(4) ?
C202 Fe2 C205 . . 70.1(3) ?
C204 Fe2 C205 . . 40.9(3) ?
C203 Fe2 C205 . . 69.3(3) ?
C208 Fe2 C205 . . 106.0(3) ?
C201 Fe2 C205 . . 41.3(3) ?
C210 Fe2 C205 . . 152.7(3) ?
C207 Fe2 C205 . . 126.5(4) ?
C202 Fe2 C209 . . 125.3(3) ?
C204 Fe2 C209 . . 151.8(4) ?
C203 Fe2 C209 . . 164.9(4) ?
C208 Fe2 C209 . . 39.8(4) ?
C201 Fe2 C209 . . 105.4(3) ?
C210 Fe2 C209 . . 40.8(4) ?
C207 Fe2 C209 . . 67.7(4) ?
C205 Fe2 C209 . . 117.0(3) ?
C202 Fe2 C206 . . 120.5(4) ?
C204 Fe2 C206 . . 128.7(4) ?
C203 Fe2 C206 . . 110.3(3) ?
C208 Fe2 C206 . . 67.4(4) ?
C201 Fe2 C206 . . 153.8(4) ?
C210 Fe2 C206 . . 39.4(4) ?
C207 Fe2 C206 . . 39.7(4) ?
C205 Fe2 C206 . . 164.7(4) ?
C209 Fe2 C206 . . 67.6(4) ?
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
O302 C302 . 1.338(11) ?
O302 C303 . 1.448(11) ?
O301 C302 . 1.192(12) ?
C302 C301 . 1.485(13) ?
C301 H31A . 0.9800 ?
C301 H31B . 0.9800 ?
C301 H31C . 0.9800 ?
C303 C304 . 1.508(16) ?
C303 H33A . 0.9900 ?
C303 H33B . 0.9900 ?
C304 H34A . 0.9800 ?
C304 H34B . 0.9800 ?
C304 H34C . 0.9800 ?
C401 C402 . 1.47(3) ?
C401 H41A . 0.9800 ?
C401 H41B . 0.9800 ?
C401 H41C . 0.9800 ?
C402 O401 . 1.21(3) ?
C402 O402 . 1.30(3) ?
C403 O402 . 1.46(3) ?
C403 C404 . 1.54(3) ?
C403 H43A . 0.9900 ?
C403 H43B . 0.9900 ?
C404 H44A . 0.9800 ?
C404 H44B . 0.9800 ?
C404 H44C . 0.9800 ?
C101 C105 . 1.426(10) ?
C101 C102 . 1.445(9) ?
C101 S101 . 1.789(7) ?
C101 Fe1 . 2.031(7) ?
C102 C103 . 1.432(9) ?
C102 S102 . 1.786(7) ?
C102 Fe1 . 2.004(7) ?
C103 C104 . 1.429(10) ?
C103 S103 . 1.792(7) ?
C103 Fe1 . 2.000(7) ?
C104 C105 . 1.441(9) ?
C104 S104 . 1.786(7) ?
C104 Fe1 . 2.047(7) ?
C105 Fe1 . 2.059(7) ?
C105 H105 . 0.9500 ?
C106 C107 . 1.369(13) ?
C106 C110 . 1.404(17) ?
C106 Fe1 . 2.054(9) ?
C106 H106 . 0.9500 ?
C107 C108 . 1.389(13) ?
C107 Fe1 . 2.048(8) ?
C107 H107 . 0.9500 ?
C108 C109 . 1.417(14) ?
C108 Fe1 . 2.056(8) ?
C108 H108 . 0.9500 ?
C109 C110 . 1.452(17) ?
C109 Fe1 . 2.022(9) ?
C109 H109 . 0.9500 ?
C110 Fe1 . 2.060(9) ?
C110 H110 . 0.9500 ?
C111 C116 . 1.382(11) ?
C111 C112 . 1.384(11) ?
C111 S101 . 1.801(8) ?
C112 C113 . 1.374(11) ?
C112 H112 . 0.9500 ?
C113 C114 . 1.381(11) ?
C113 H113 . 0.9500 ?
C114 C115 . 1.400(11) ?
C114 C117 . 1.488(11) ?
C115 C116 . 1.388(11) ?
C115 H115 . 0.9500 ?
C116 H116 . 0.9500 ?
C117 H11A . 0.9800 ?
C117 H11B . 0.9800 ?
C117 H11C . 0.9800 ?
C121 C126 . 1.374(10) ?
C121 C122 . 1.397(11) ?
C121 S102 . 1.796(7) ?
C122 C123 . 1.383(11) ?
C122 H122 . 0.9500 ?
C123 C124 . 1.388(11) ?
C123 H123 . 0.9500 ?
C124 C125 . 1.388(11) ?
C124 C127 . 1.504(11) ?
C125 C126 . 1.400(12) ?
C125 H125 . 0.9500 ?
C126 H126 . 0.9500 ?
C127 H12A . 0.9800 ?
C127 H12B . 0.9800 ?
C127 H12C . 0.9800 ?
C131 C136 . 1.372(11) ?
C131 C132 . 1.383(10) ?
C131 S103 . 1.795(8) ?
C132 C133 . 1.380(11) ?
C132 H132 . 0.9500 ?
C133 C134 . 1.389(13) ?
C133 H133 . 0.9500 ?
C134 C135 . 1.379(12) ?
C134 C137 . 1.496(12) ?
C135 C136 . 1.398(12) ?
C135 H135 . 0.9500 ?
C136 H136 . 0.9500 ?
C137 H13A . 0.9800 ?
C137 H13B . 0.9800 ?
C137 H13C . 0.9800 ?
C141 C146 . 1.383(10) ?
C141 C142 . 1.386(11) ?
C141 S104 . 1.783(8) ?
C142 C143 . 1.383(11) ?
C142 H142 . 0.9500 ?
C143 C144 . 1.390(12) ?
C143 H143 . 0.9500 ?
C144 C145 . 1.417(12) ?
C144 C147 . 1.475(12) ?
C145 C146 . 1.388(11) ?
C145 H145 . 0.9500 ?
C146 H146 . 0.9500 ?
C147 H14A . 0.9800 ?
C147 H14B . 0.9800 ?
C147 H14C . 0.9800 ?
O101 S101 . 1.485(6) ?
O102 S102 . 1.481(6) ?
O103 S103 . 1.486(6) ?
O104 S104 . 1.487(6) ?
C201 C202 . 1.438(10) ?
C201 C205 . 1.441(10) ?
C201 S201 . 1.784(8) ?
C201 Fe2 . 2.039(7) ?
C202 C203 . 1.435(10) ?
C202 S202 . 1.797(8) ?
C202 Fe2 . 2.011(7) ?
C203 C204 . 1.426(11) ?
C203 S203 . 1.802(7) ?
C203 Fe2 . 2.023(7) ?
C204 C205 . 1.421(10) ?
C204 S204 . 1.801(8) ?
C204 Fe2 . 2.020(7) ?
C205 Fe2 . 2.045(7) ?
C205 H205 . 0.9500 ?
C206 C210 . 1.383(13) ?
C206 C207 . 1.391(14) ?
C206 Fe2 . 2.060(9) ?
C206 H206 . 0.9500 ?
C207 C208 . 1.414(14) ?
C207 Fe2 . 2.041(9) ?
C207 H207 . 0.9500 ?
C208 C209 . 1.391(13) ?
C208 Fe2 . 2.025(8) ?
C208 H208 . 0.9500 ?
C209 C210 . 1.428(13) ?
C209 Fe2 . 2.058(8) ?
C209 H209 . 0.9500 ?
C210 Fe2 . 2.040(8) ?
C210 H210 . 0.9500 ?
C211 C212 . 1.366(11) ?
C211 C216 . 1.403(11) ?
C211 S201 . 1.777(8) ?
C212 C213 . 1.394(13) ?
C212 H212 . 0.9500 ?
C213 C214 . 1.402(15) ?
C213 H213 . 0.9500 ?
C214 C215 . 1.357(13) ?
C214 C217 . 1.496(13) ?
C215 C216 . 1.372(12) ?
C215 H215 . 0.9500 ?
C216 H216 . 0.9500 ?
C217 H21A . 0.9800 ?
C217 H21B . 0.9800 ?
C217 H21C . 0.9800 ?
C221 C226 . 1.389(10) ?
C221 C222 . 1.390(10) ?
C221 S202 . 1.790(7) ?
C222 C223 . 1.392(10) ?
C222 H222 . 0.9500 ?
C223 C224 . 1.396(10) ?
C223 H223 . 0.9500 ?
C224 C225 . 1.387(11) ?
C224 C227 . 1.496(11) ?
C225 C226 . 1.382(12) ?
C225 H225 . 0.9500 ?
C226 H226 . 0.9500 ?
C227 H22A . 0.9800 ?
C227 H22B . 0.9800 ?
C227 H22C . 0.9800 ?
C231 C236 . 1.386(10) ?
C231 C232 . 1.400(11) ?
C231 S203 . 1.790(8) ?
C232 C233 . 1.374(11) ?
C232 H232 . 0.9500 ?
C233 C234 . 1.384(11) ?
C233 H233 . 0.9500 ?
C234 C235 . 1.376(11) ?
C234 C237 . 1.544(11) ?
C235 C236 . 1.387(11) ?
C235 H235 . 0.9500 ?
C236 H236 . 0.9500 ?
C237 H23A . 0.9800 ?
C237 H23B . 0.9800 ?
C237 H23C . 0.9800 ?
C241 C246 . 1.382(12) ?
C241 C242 . 1.386(11) ?
C241 S204 . 1.799(8) ?
C242 C243 . 1.373(11) ?
C242 H242 . 0.9500 ?
C243 C244 . 1.389(11) ?
C243 H243 . 0.9500 ?
C244 C245 . 1.377(11) ?
C244 C247 . 1.519(12) ?
C245 C246 . 1.389(12) ?
C245 H245 . 0.9500 ?
C246 H246 . 0.9500 ?
C247 H24A . 0.9800 ?
C247 H24B . 0.9800 ?
C247 H24C . 0.9800 ?
O201 S201 . 1.489(6) ?
O202 S202 . 1.486(6) ?
O203 S203 . 1.480(6) ?
O204 S204 . 1.493(7) ?
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
C303 O302 C302 O301 . . . . -1.5(14) ?
C303 O302 C302 C301 . . . . 176.4(8) ?
C302 O302 C303 C304 . . . . 170.5(8) ?
O401 C402 O402 C403 . . . . 25(11) ?
C401 C402 O402 C403 . . . . -179(4) ?
C404 C403 O402 C402 . . . . 171(8) ?
C105 C101 C102 C103 . . . . 0.2(8) ?
S101 C101 C102 C103 . . . . -174.6(5) ?
Fe1 C101 C102 C103 . . . . -59.0(5) ?
C105 C101 C102 S102 . . . . -178.4(5) ?
S101 C101 C102 S102 . . . . 6.8(10) ?
Fe1 C101 C102 S102 . . . . 122.4(6) ?
C105 C101 C102 Fe1 . . . . 59.2(5) ?
S101 C101 C102 Fe1 . . . . -115.6(5) ?
C101 C102 C103 C104 . . . . -0.9(8) ?
S102 C102 C103 C104 . . . . 177.7(5) ?
Fe1 C102 C103 C104 . . . . -60.6(5) ?
C101 C102 C103 S103 . . . . 173.6(5) ?
S102 C102 C103 S103 . . . . -7.8(10) ?
Fe1 C102 C103 S103 . . . . 113.9(6) ?
C101 C102 C103 Fe1 . . . . 59.7(5) ?
S102 C102 C103 Fe1 . . . . -121.7(5) ?
C102 C103 C104 C105 . . . . 1.2(8) ?
S103 C103 C104 C105 . . . . -173.7(5) ?
Fe1 C103 C104 C105 . . . . -58.2(5) ?
C102 C103 C104 S104 . . . . 178.0(5) ?
S103 C103 C104 S104 . . . . 3.1(8) ?
Fe1 C103 C104 S104 . . . . 118.6(5) ?
C102 C103 C104 Fe1 . . . . 59.4(5) ?
S103 C103 C104 Fe1 . . . . -115.5(5) ?
C102 C101 C105 C104 . . . . 0.6(8) ?
S101 C101 C105 C104 . . . . 175.2(5) ?
Fe1 C101 C105 C104 . . . . 58.1(5) ?
C102 C101 C105 Fe1 . . . . -57.6(5) ?
S101 C101 C105 Fe1 . . . . 117.0(6) ?
C103 C104 C105 C101 . . . . -1.1(8) ?
S104 C104 C105 C101 . . . . -177.6(5) ?
Fe1 C104 C105 C101 . . . . -57.9(5) ?
C103 C104 C105 Fe1 . . . . 56.8(5) ?
S104 C104 C105 Fe1 . . . . -119.7(6) ?
C110 C106 C107 C108 . . . . -1.2(11) ?
Fe1 C106 C107 C108 . . . . 59.0(6) ?
C110 C106 C107 Fe1 . . . . -60.2(6) ?
C106 C107 C108 C109 . . . . 0.0(10) ?
Fe1 C107 C108 C109 . . . . 59.1(6) ?
C106 C107 C108 Fe1 . . . . -59.1(6) ?
C107 C108 C109 C110 . . . . 1.2(9) ?
Fe1 C108 C109 C110 . . . . 61.3(6) ?
C107 C108 C109 Fe1 . . . . -60.0(6) ?
C107 C106 C110 C109 . . . . 1.9(10) ?
Fe1 C106 C110 C109 . . . . -58.2(6) ?
C107 C106 C110 Fe1 . . . . 60.2(6) ?
C108 C109 C110 C106 . . . . -2.0(10) ?
Fe1 C109 C110 C106 . . . . 59.5(6) ?
C108 C109 C110 Fe1 . . . . -61.5(6) ?
C116 C111 C112 C113 . . . . -1.3(12) ?
S101 C111 C112 C113 . . . . -172.6(6) ?
C111 C112 C113 C114 . . . . 0.1(13) ?
C112 C113 C114 C115 . . . . 1.7(13) ?
C112 C113 C114 C117 . . . . 179.7(8) ?
C113 C114 C115 C116 . . . . -2.2(12) ?
C117 C114 C115 C116 . . . . 179.8(8) ?
C112 C111 C116 C115 . . . . 0.8(11) ?
S101 C111 C116 C115 . . . . 171.8(6) ?
C114 C115 C116 C111 . . . . 1.0(12) ?
C126 C121 C122 C123 . . . . 1.4(11) ?
S102 C121 C122 C123 . . . . 176.5(6) ?
C121 C122 C123 C124 . . . . 0.0(11) ?
C122 C123 C124 C125 . . . . -0.1(11) ?
C122 C123 C124 C127 . . . . 178.8(8) ?
C123 C124 C125 C126 . . . . -1.1(12) ?
C127 C124 C125 C126 . . . . 180.0(8) ?
C122 C121 C126 C125 . . . . -2.6(11) ?
S102 C121 C126 C125 . . . . -177.8(6) ?
C124 C125 C126 C121 . . . . 2.5(12) ?
C136 C131 C132 C133 . . . . 0.9(11) ?
S103 C131 C132 C133 . . . . -179.3(6) ?
C131 C132 C133 C134 . . . . 1.4(12) ?
C132 C133 C134 C135 . . . . -2.2(13) ?
C132 C133 C134 C137 . . . . 173.4(8) ?
C133 C134 C135 C136 . . . . 0.8(14) ?
C137 C134 C135 C136 . . . . -174.7(9) ?
C132 C131 C136 C135 . . . . -2.1(12) ?
S103 C131 C136 C135 . . . . 178.0(6) ?
C134 C135 C136 C131 . . . . 1.3(13) ?
C146 C141 C142 C143 . . . . 1.9(12) ?
S104 C141 C142 C143 . . . . 177.7(6) ?
C141 C142 C143 C144 . . . . -1.6(13) ?
C142 C143 C144 C145 . . . . 0.6(12) ?
C142 C143 C144 C147 . . . . -177.6(9) ?
C143 C144 C145 C146 . . . . 0.1(12) ?
C147 C144 C145 C146 . . . . 178.4(8) ?
C142 C141 C146 C145 . . . . -1.2(11) ?
S104 C141 C146 C145 . . . . -177.0(6) ?
C144 C145 C146 C141 . . . . 0.2(12) ?
C105 C101 S101 O101 . . . . -53.6(7) ?
C102 C101 S101 O101 . . . . 120.3(6) ?
Fe1 C101 S101 O101 . . . . 36.2(5) ?
C105 C101 S101 C111 . . . . 55.4(7) ?
C102 C101 S101 C111 . . . . -130.7(6) ?
Fe1 C101 S101 C111 . . . . 145.2(4) ?
C116 C111 S101 O101 . . . . 176.7(6) ?
C112 C111 S101 O101 . . . . -12.2(7) ?
C116 C111 S101 C101 . . . . 66.0(6) ?
C112 C111 S101 C101 . . . . -122.8(6) ?
C103 C102 S102 O102 . . . . 134.3(6) ?
C101 C102 S102 O102 . . . . -47.4(7) ?
Fe1 C102 S102 O102 . . . . 45.4(5) ?
C103 C102 S102 C121 . . . . -116.5(6) ?
C101 C102 S102 C121 . . . . 61.8(7) ?
Fe1 C102 S102 C121 . . . . 154.6(4) ?
C126 C121 S102 O102 . . . . -12.1(7) ?
C122 C121 S102 O102 . . . . 172.7(6) ?
C126 C121 S102 C102 . . . . -123.4(6) ?
C122 C121 S102 C102 . . . . 61.4(6) ?
C104 C103 S103 O103 . . . . 137.2(6) ?
C102 C103 S103 O103 . . . . -36.6(7) ?
Fe1 C103 S103 O103 . . . . 50.9(5) ?
C104 C103 S103 C131 . . . . -113.4(6) ?
C102 C103 S103 C131 . . . . 72.8(7) ?
Fe1 C103 S103 C131 . . . . 160.3(4) ?
C136 C131 S103 O103 . . . . 2.7(7) ?
C132 C131 S103 O103 . . . . -177.2(6) ?
C136 C131 S103 C103 . . . . -108.2(6) ?
C132 C131 S103 C103 . . . . 71.9(6) ?
C146 C141 S104 O104 . . . . 35.3(7) ?
C142 C141 S104 O104 . . . . -140.5(6) ?
C146 C141 S104 C104 . . . . -73.0(6) ?
C142 C141 S104 C104 . . . . 111.2(6) ?
C103 C104 S104 O104 . . . . 70.3(6) ?
C105 C104 S104 O104 . . . . -113.6(7) ?
Fe1 C104 S104 O104 . . . . 154.5(4) ?
C103 C104 S104 C141 . . . . -178.8(6) ?
C105 C104 S104 C141 . . . . -2.7(7) ?
Fe1 C104 S104 C141 . . . . -94.6(5) ?
C205 C201 C202 C203 . . . . 1.6(8) ?
S201 C201 C202 C203 . . . . 174.6(5) ?
Fe2 C201 C202 C203 . . . . 60.0(5) ?
C205 C201 C202 S202 . . . . -175.2(5) ?
S201 C201 C202 S202 . . . . -2.2(8) ?
Fe2 C201 C202 S202 . . . . -116.8(5) ?
C205 C201 C202 Fe2 . . . . -58.3(5) ?
S201 C201 C202 Fe2 . . . . 114.6(5) ?
C201 C202 C203 C204 . . . . -2.3(8) ?
S202 C202 C203 C204 . . . . 174.1(6) ?
Fe2 C202 C203 C204 . . . . 58.1(5) ?
C201 C202 C203 S203 . . . . -179.9(5) ?
S202 C202 C203 S203 . . . . -3.5(10) ?
Fe2 C202 C203 S203 . . . . -119.6(6) ?
C201 C202 C203 Fe2 . . . . -60.4(5) ?
S202 C202 C203 Fe2 . . . . 116.0(6) ?
C202 C203 C204 C205 . . . . 2.1(8) ?
S203 C203 C204 C205 . . . . 179.5(6) ?
Fe2 C203 C204 C205 . . . . 59.8(5) ?
C202 C203 C204 S204 . . . . -170.0(5) ?
S203 C203 C204 S204 . . . . 7.4(10) ?
Fe2 C203 C204 S204 . . . . -112.3(6) ?
C202 C203 C204 Fe2 . . . . -57.8(5) ?
S203 C203 C204 Fe2 . . . . 119.7(6) ?
C203 C204 C205 C201 . . . . -1.1(8) ?
S204 C204 C205 C201 . . . . 170.9(5) ?
Fe2 C204 C205 C201 . . . . 58.1(5) ?
C203 C204 C205 Fe2 . . . . -59.2(5) ?
S204 C204 C205 Fe2 . . . . 112.7(6) ?
C202 C201 C205 C204 . . . . -0.4(8) ?
S201 C201 C205 C204 . . . . -172.5(6) ?
Fe2 C201 C205 C204 . . . . -57.8(5) ?
C202 C201 C205 Fe2 . . . . 57.5(5) ?
S201 C201 C205 Fe2 . . . . -114.6(6) ?
C210 C206 C207 C208 . . . . -0.4(10) ?
Fe2 C206 C207 C208 . . . . -59.4(6) ?
C210 C206 C207 Fe2 . . . . 59.0(6) ?
C206 C207 C208 C209 . . . . -0.6(10) ?
Fe2 C207 C208 C209 . . . . -61.2(6) ?
C206 C207 C208 Fe2 . . . . 60.6(6) ?
C207 C208 C209 C210 . . . . 1.3(9) ?
Fe2 C208 C209 C210 . . . . -59.2(5) ?
C207 C208 C209 Fe2 . . . . 60.5(6) ?
C207 C206 C210 C209 . . . . 1.3(10) ?
Fe2 C206 C210 C209 . . . . 60.2(6) ?
C207 C206 C210 Fe2 . . . . -58.9(6) ?
C208 C209 C210 C206 . . . . -1.6(9) ?
Fe2 C209 C210 C206 . . . . -60.7(6) ?
C208 C209 C210 Fe2 . . . . 59.1(6) ?
C216 C211 C212 C213 . . . . -0.6(14) ?
S201 C211 C212 C213 . . . . 170.8(8) ?
C211 C212 C213 C214 . . . . -0.6(16) ?
C212 C213 C214 C215 . . . . 1.4(16) ?
C212 C213 C214 C217 . . . . -178.7(11) ?
C213 C214 C215 C216 . . . . -1.0(16) ?
C217 C214 C215 C216 . . . . 179.1(11) ?
C214 C215 C216 C211 . . . . -0.2(15) ?
C212 C211 C216 C215 . . . . 1.0(13) ?
S201 C211 C216 C215 . . . . -170.6(7) ?
C226 C221 C222 C223 . . . . 2.5(11) ?
S202 C221 C222 C223 . . . . -177.4(6) ?
C221 C222 C223 C224 . . . . -0.4(11) ?
C222 C223 C224 C225 . . . . -2.0(12) ?
C222 C223 C224 C227 . . . . 176.3(7) ?
C223 C224 C225 C226 . . . . 2.4(13) ?
C227 C224 C225 C226 . . . . -175.9(8) ?
C224 C225 C226 C221 . . . . -0.3(13) ?
C222 C221 C226 C225 . . . . -2.1(11) ?
S202 C221 C226 C225 . . . . 177.8(6) ?
C236 C231 C232 C233 . . . . 0.1(11) ?
S203 C231 C232 C233 . . . . 176.3(6) ?
C231 C232 C233 C234 . . . . 0.5(12) ?
C232 C233 C234 C235 . . . . -1.0(12) ?
C232 C233 C234 C237 . . . . 179.8(7) ?
C233 C234 C235 C236 . . . . 0.8(12) ?
C237 C234 C235 C236 . . . . 180.0(8) ?
C232 C231 C236 C235 . . . . -0.3(11) ?
S203 C231 C236 C235 . . . . -176.5(6) ?
C234 C235 C236 C231 . . . . -0.1(12) ?
C246 C241 C242 C243 . . . . -1.2(12) ?
S204 C241 C242 C243 . . . . 170.8(6) ?
C241 C242 C243 C244 . . . . 0.9(12) ?
C242 C243 C244 C245 . . . . 0.1(12) ?
C242 C243 C244 C247 . . . . -179.7(8) ?
C243 C244 C245 C246 . . . . -0.7(12) ?
C247 C244 C245 C246 . . . . 179.1(8) ?
C242 C241 C246 C245 . . . . 0.6(12) ?
S204 C241 C246 C245 . . . . -172.0(6) ?
C244 C245 C246 C241 . . . . 0.3(13) ?
C212 C211 S201 O201 . . . . -140.0(7) ?
C216 C211 S201 O201 . . . . 31.7(7) ?
C212 C211 S201 C201 . . . . 111.1(7) ?
C216 C211 S201 C201 . . . . -77.2(7) ?
C202 C201 S201 O201 . . . . 67.2(6) ?
C205 C201 S201 O201 . . . . -121.6(7) ?
Fe2 C201 S201 O201 . . . . 149.2(4) ?
C202 C201 S201 C211 . . . . 177.7(6) ?
C205 C201 S201 C211 . . . . -11.1(7) ?
Fe2 C201 S201 C211 . . . . -100.2(5) ?
C226 C221 S202 O202 . . . . -1.7(7) ?
C222 C221 S202 O202 . . . . 178.3(6) ?
C226 C221 S202 C202 . . . . -113.2(6) ?
C222 C221 S202 C202 . . . . 66.7(6) ?
C203 C202 S202 O202 . . . . -35.9(8) ?
C201 C202 S202 O202 . . . . 140.0(6) ?
Fe2 C202 S202 O202 . . . . 54.5(5) ?
C203 C202 S202 C221 . . . . 73.8(7) ?
C201 C202 S202 C221 . . . . -110.2(6) ?
Fe2 C202 S202 C221 . . . . 164.3(4) ?
C236 C231 S203 O203 . . . . -8.0(7) ?
C232 C231 S203 O203 . . . . 175.9(6) ?
C236 C231 S203 C203 . . . . -119.7(6) ?
C232 C231 S203 C203 . . . . 64.2(6) ?
C204 C203 S203 O203 . . . . -44.6(8) ?
C202 C203 S203 O203 . . . . 132.6(6) ?
Fe2 C203 S203 O203 . . . . 46.3(6) ?
C204 C203 S203 C231 . . . . 65.5(7) ?
C202 C203 S203 C231 . . . . -117.3(6) ?
Fe2 C203 S203 C231 . . . . 156.5(5) ?
C246 C241 S204 O204 . . . . -23.0(7) ?
C242 C241 S204 O204 . . . . 164.7(7) ?
C246 C241 S204 C204 . . . . -134.0(6) ?
C242 C241 S204 C204 . . . . 53.7(8) ?
C205 C204 S204 O204 . . . . -41.4(8) ?
C203 C204 S204 O204 . . . . 129.4(7) ?
Fe2 C204 S204 O204 . . . . 45.1(6) ?
C205 C204 S204 C241 . . . . 67.7(7) ?
C203 C204 S204 C241 . . . . -121.6(7) ?
Fe2 C204 S204 C241 . . . . 154.2(4) ?