#------------------------------------------------------------------------------
#$Date: 2022-01-07 01:33:34 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243917.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_2243917
loop_
_publ_author_name
'Ward, Cassandra L.'
'Allen, Matthew J.'
'Lutter, Jacob C.'
_publ_section_title
;
Hexa-\m-acetato-chlorido(\m-N,2-dioxodobenzene-1-carboximidato)-\m~3~-oxido-tetrairon(III)--water
(1/1) and
hexa-\m-acetato-(\m-N,2-dioxodobenzene-1-carboximidato)fluorido-\m~3~-oxido-tripyridinetetrairon(III)--pyridine--water
(1/1/0.24)
;
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1003
_journal_page_last 1009
_journal_paper_doi 10.1107/S2056989021009208
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac
'[Fe4 (C2 H3 O2)6 (C7 H4 O3) Cl O (C5 H5 N)3], H2 O'
_chemical_formula_moiety 'C34 H37 Cl Fe4 N4 O16, (H2 O)'
_chemical_formula_sum 'C34 H39 Cl Fe4 N4 O17'
_chemical_formula_weight 1034.54
_chemical_melting_point 238
_chemical_name_systematic
'Hexa-\m-acetato-chlorido(\m-N,2-dioxodobenzene-1-carboximidato)-\m~3~-oxido-tetrairon(III)--water (1/1)'
_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 mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 115.4490(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.8460(6)
_cell_length_b 15.5041(7)
_cell_length_c 12.6425(6)
_cell_measurement_reflns_used 9996
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 24.86
_cell_measurement_theta_min 2.31
_cell_volume 2096.64(17)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/3 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0483
_diffrn_reflns_av_unetI/netI 0.0406
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 52843
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.445
_diffrn_reflns_theta_min 1.904
_exptl_absorpt_coefficient_mu 1.496
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.6875
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'dark brown'
_exptl_crystal_density_diffrn 1.639
_exptl_crystal_description block
_exptl_crystal_F_000 1056
_exptl_crystal_size_max 0.28
_exptl_crystal_size_mid 0.28
_exptl_crystal_size_min 0.14
_refine_diff_density_max 0.426
_refine_diff_density_min -0.341
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.014(16)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.059
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 570
_refine_ls_number_reflns 8621
_refine_ls_number_restraints 7
_refine_ls_restrained_S_all 1.059
_refine_ls_R_factor_all 0.0397
_refine_ls_R_factor_gt 0.0327
_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^)+(0.0296P)^2^+1.4211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0688
_refine_ls_wR_factor_ref 0.0713
_reflns_number_gt 7877
_reflns_number_total 8621
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl5012sup1.cif
_cod_data_source_block 1-Cl
_cod_depositor_comments
'Adding full bibliography for 2243916--2243917.cif.'
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 2243917
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
1 0 0 275.96 9.85
1 0 0 265.74 9.89
-1 0 0 273.21 9.88
1 0 0 268.16 9.82
1 0 0 268.74 9.90
1 0 0 279.09 9.87
-1 0 0 273.98 9.84
-1 0 0 268.74 9.90
-1 0 0 277.08 9.87
-1 0 0 267.99 9.86
-2 0 0 202.73 7.68
-2 0 0 205.06 7.71
2 0 0 208.04 7.57
2 0 0 207.65 7.73
2 0 0 201.84 7.64
2 0 0 206.11 7.65
2 0 0 209.63 7.61
2 0 0 204.36 7.68
2 0 0 205.30 7.71
-2 0 0 210.06 7.61
-2 0 0 205.77 7.72
-2 0 0 210.23 7.65
-2 0 0 204.36 7.65
-2 0 0 208.69 7.57
3 0 0 372.68 13.95
3 0 0 376.69 13.89
3 0 0 372.89 13.92
3 0 0 380.34 13.71
-3 0 0 365.58 13.93
-3 0 0 378.01 13.84
3 0 0 379.84 13.83
3 0 0 388.17 13.85
3 0 0 377.28 13.77
-3 0 0 377.26 13.89
-3 0 0 377.59 13.93
-3 0 0 369.68 13.71
-3 0 0 371.51 13.84
-3 0 0 371.91 13.76
4 0 0 7.28 0.83
4 0 0 7.64 0.85
4 0 0 9.12 0.86
-4 0 0 6.86 0.75
-4 0 0 8.36 0.76
-4 0 0 7.49 0.92
4 0 0 9.53 0.78
4 0 0 6.80 0.94
-4 0 0 7.83 0.93
-4 0 0 6.51 0.89
-4 0 0 7.39 0.98
4 0 0 8.90 1.02
-5 0 0 71.36 3.20
5 0 0 68.05 3.35
5 0 0 66.42 3.01
5 0 0 69.68 3.28
-5 0 0 71.74 3.34
-5 0 0 69.07 2.91
5 0 0 68.44 3.11
-5 0 0 68.69 3.29
5 0 0 68.33 2.91
5 0 0 68.31 3.10
-5 0 0 69.56 3.24
6 0 0 140.08 6.20
6 0 0 141.80 5.68
6 0 0 151.21 5.86
-6 0 0 144.95 6.13
6 0 0 146.96 5.96
-6 0 0 146.79 5.70
6 0 0 140.55 5.84
-6 0 0 146.01 6.00
-7 0 0 0.49 0.71
7 0 0 1.37 0.72
7 0 0 0.28 0.54
7 0 0 1.07 0.70
-7 0 0 1.58 0.84
-7 0 0 0.89 0.81
7 0 0 0.21 0.92
-7 0 0 1.58 0.88
7 0 0 -0.26 0.65
-8 0 0 -0.18 1.01
-8 0 0 -0.83 0.84
-8 0 0 0.62 0.79
-8 0 0 -1.21 0.80
8 0 0 0.92 0.76
8 0 0 0.54 1.09
8 0 0 0.63 0.64
8 0 0 1.68 0.86
-9 0 0 13.06 1.83
9 0 0 13.43 1.71
9 0 0 15.85 1.68
-9 0 0 11.86 1.71
-9 0 0 12.51 1.41
9 0 0 12.61 2.07
-9 0 0 13.82 1.95
-10 0 0 4.18 1.17
10 0 0 5.45 1.85
-10 0 0 4.06 1.44
10 0 0 7.04 1.44
10 0 0 5.55 1.36
-10 0 0 6.47 1.67
-10 0 0 4.94 1.55
11 0 0 20.34 2.98
-11 0 0 16.07 2.30
-11 0 0 20.76 2.56
-11 0 0 15.67 2.46
11 0 0 17.83 2.04
11 0 0 21.52 2.32
-11 0 0 18.04 1.90
-12 0 0 6.03 1.85
-12 0 0 6.57 2.03
-12 0 0 2.42 1.72
12 0 0 1.08 2.14
12 0 0 5.13 1.63
-13 0 0 1.30 1.87
-13 0 0 -0.35 1.67
13 0 0 -3.47 1.99
0 -1 0 1.51 0.19
0 1 0 1.79 0.21
0 1 0 1.77 0.20
0 1 0 1.76 0.21
1 -1 0 108.33 4.16
1 -1 0 112.57 4.20
1 -1 0 114.29 4.22
-1 -1 0 110.23 4.16
-1 -1 0 107.35 4.10
-1 -1 0 110.05 4.19
-1 -1 0 112.05 4.07
-1 -1 0 107.85 4.10
1 -1 0 113.42 4.15
-1 -1 0 111.79 4.20
-1 -1 0 109.56 4.17
1 -1 0 111.73 4.19
1 -1 0 110.51 4.16
-1 1 0 111.77 4.17
1 1 0 112.52 4.18
-1 1 0 115.38 4.15
-1 1 0 118.64 4.17
1 1 0 115.22 4.20
-1 1 0 115.90 4.21
-1 1 0 107.45 4.15
1 1 0 113.18 4.19
1 1 0 111.50 4.09
1 1 0 110.92 4.16
-2 -1 0 31.22 1.34
2 -1 0 32.28 1.40
-2 -1 0 32.64 1.31
-2 -1 0 31.91 1.51
-2 -1 0 33.09 1.55
-2 -1 0 32.27 1.49
-2 -1 0 32.34 1.45
2 -1 0 31.50 1.42
2 -1 0 33.62 1.43
2 -1 0 34.28 1.30
2 -1 0 32.49 1.50
-2 -1 0 30.34 1.40
-2 -1 0 33.75 1.46
2 -1 0 31.13 1.50
2 -1 0 33.64 1.53
2 -1 0 32.89 1.30
2 -1 0 34.21 1.52
-2 1 0 28.56 1.52
2 1 0 29.90 1.42
-2 1 0 28.27 1.46
-2 1 0 29.70 1.42
2 1 0 27.66 1.31
2 1 0 28.82 1.38
-2 1 0 29.21 1.41
2 1 0 28.09 1.43
-2 1 0 27.74 1.39
2 1 0 31.56 1.54
2 1 0 26.60 1.47
2 1 0 30.33 1.46
-2 1 0 28.83 1.28
-3 -1 0 330.56 12.61
3 -1 0 330.83 12.57
3 -1 0 339.89 12.67
-3 -1 0 339.83 12.60
3 -1 0 339.57 12.45
3 -1 0 343.42 12.68
3 -1 0 329.84 12.43
-3 -1 0 333.08 12.69
-3 -1 0 327.95 12.51
3 -1 0 341.12 12.70
3 -1 0 339.94 12.56
-3 -1 0 326.08 12.45
3 -1 0 337.79 12.69
-3 -1 0 327.03 12.59
-3 -1 0 334.24 12.71
-3 -1 0 337.21 12.62
-3 1 0 343.75 12.70
3 1 0 343.16 12.74
-3 1 0 350.46 12.57
-3 1 0 355.99 12.71
3 1 0 350.51 12.53
-3 1 0 351.13 12.60
3 1 0 343.52 12.68
3 1 0 353.05 12.62
-3 1 0 345.33 12.44
3 1 0 351.91 12.62
3 1 0 349.55 12.52
-3 1 0 354.96 12.69
4 -1 0 57.12 2.63
4 -1 0 58.17 2.48
-4 -1 0 57.35 2.83
4 -1 0 59.95 2.86
-4 -1 0 61.62 2.78
4 -1 0 56.37 2.75
-4 -1 0 55.40 2.80
-4 -1 0 56.32 2.65
-4 -1 0 56.95 2.71
4 -1 0 55.76 2.78
-4 -1 0 55.59 2.50
-4 -1 0 53.06 2.59
-4 -1 0 59.87 2.73
4 -1 0 58.65 2.53
4 -1 0 58.62 2.65
4 1 0 63.12 2.61
-4 1 0 65.45 2.68
-4 1 0 65.98 2.75
-4 1 0 64.28 2.85
4 1 0 67.65 2.73
-4 1 0 64.07 2.88
-4 1 0 63.40 2.83
4 1 0 63.17 2.59
4 1 0 61.76 2.71
4 1 0 64.95 2.82
-4 1 0 62.40 2.49
4 1 0 64.88 2.94
5 -1 0 75.06 3.43
-5 -1 0 83.91 3.72
-5 -1 0 79.58 3.31
-5 -1 0 80.57 3.79
5 -1 0 83.42 3.35
5 -1 0 80.79 3.48
-5 -1 0 76.11 3.44
5 -1 0 80.38 3.67
-5 -1 0 79.49 3.56
-5 -1 0 81.48 3.62
5 -1 0 82.63 3.76
5 -1 0 80.10 3.26
-5 -1 0 73.51 3.53
5 -1 0 82.95 3.61
-5 1 0 79.70 3.26
5 1 0 78.12 3.51
5 1 0 78.50 3.34
-5 1 0 78.98 3.44
5 1 0 79.10 3.41
-5 1 0 83.14 3.56
5 1 0 84.76 3.54
5 1 0 78.73 3.65
-5 1 0 78.08 3.65
-5 1 0 78.52 3.68
5 1 0 79.68 3.76
-5 1 0 80.52 3.66
-6 -1 0 16.93 1.47
-6 -1 0 19.60 1.62
6 -1 0 15.32 1.62
-6 -1 0 16.80 1.35
6 -1 0 17.53 1.62
6 -1 0 16.42 1.18
6 -1 0 20.65 1.56
6 -1 0 18.29 1.33
-6 -1 0 18.23 1.31
-6 -1 0 14.84 1.62
-6 -1 0 19.34 1.67
6 -1 0 17.83 1.41
6 1 0 19.84 1.52
-6 1 0 18.74 1.45
-6 1 0 15.76 1.66
6 1 0 19.04 1.88
6 1 0 19.56 1.30
-6 1 0 20.21 1.22
-6 1 0 21.70 1.67
6 1 0 15.56 1.34
-7 -1 0 16.46 1.70
7 -1 0 16.09 1.65
-7 -1 0 15.12 1.32
-7 -1 0 13.91 1.56
7 -1 0 13.69 1.17
7 -1 0 13.88 1.74
7 -1 0 16.04 1.38
7 -1 0 14.54 1.42
-7 -1 0 13.58 1.69
-7 1 0 16.13 1.65
7 1 0 15.62 1.50
-7 1 0 14.08 1.20
-7 1 0 16.82 1.82
7 1 0 16.12 1.30
7 1 0 20.66 2.13
-7 1 0 12.55 1.37
7 1 0 14.47 1.48
8 -1 0 13.76 1.85
-8 -1 0 13.59 1.32
8 -1 0 13.81 1.34
-8 -1 0 8.59 1.46
8 -1 0 11.40 1.18
-8 -1 0 15.38 1.73
-8 -1 0 13.32 1.68
8 -1 0 16.36 1.74
8 1 0 10.32 1.34
8 1 0 12.11 1.47
8 1 0 11.88 1.41
8 1 0 9.49 1.84
-8 1 0 9.68 1.55
-8 1 0 12.61 1.69
-9 -1 0 37.28 2.77
-9 -1 0 32.88 2.74
9 -1 0 28.51 2.84
9 -1 0 37.25 2.61
9 -1 0 34.14 2.32
-9 -1 0 34.15 2.57
-9 -1 0 30.65 2.13
9 -1 0 28.99 1.96
9 1 0 34.35 2.34
9 1 0 33.39 2.54
-9 1 0 37.53 2.64
-9 1 0 34.93 2.73
-9 1 0 32.22 2.79
9 1 0 35.42 3.24
-10 -1 0 4.87 1.18
10 -1 0 5.71 1.90
10 -1 0 8.30 1.60
-10 -1 0 8.78 1.73
-10 -1 0 9.80 1.79
-10 -1 0 10.08 1.85
10 -1 0 6.49 1.37
10 1 0 6.37 2.11
-10 1 0 8.94 1.76
-10 1 0 8.43 1.39
-10 1 0 5.34 1.65
10 1 0 7.91 1.56
-10 1 0 7.14 1.64
10 1 0 5.90 1.32
11 -1 0 28.64 2.51
11 -1 0 33.71 3.49
-11 -1 0 32.50 3.06
11 -1 0 31.88 2.93
-11 -1 0 29.95 2.90
11 1 0 31.46 2.61
-11 1 0 29.07 2.95
-11 1 0 34.56 3.18
11 1 0 32.57 3.55
-11 1 0 33.64 2.56
-11 1 0 32.62 3.30
11 1 0 28.17 2.64
12 -1 0 0.95 2.07
-12 -1 0 6.00 1.96
12 -1 0 2.30 1.47
-12 -1 0 4.24 1.69
-12 1 0 -1.02 1.63
-12 1 0 4.46 1.92
-12 1 0 1.87 1.56
12 1 0 2.21 2.06
12 1 0 1.46 1.50
-13 -1 0 9.70 2.26
-13 -1 0 7.16 2.19
13 -1 0 8.21 2.78
-13 1 0 10.59 2.31
-13 1 0 8.98 2.30
-13 1 0 5.77 2.10
13 1 0 5.71 2.61
0 -2 0 984.35 35.39
0 -2 0 973.57 35.32
0 -2 0 994.56 35.57
0 -2 0 949.80 35.56
0 -2 0 992.79 35.36
0 2 0 988.79 35.35
0 2 0 984.50 35.74
0 2 0 1000.00 35.45
0 2 0 993.16 35.52
0 2 0 959.29 35.37
0 2 0 963.57 35.35
1 -2 0 168.36 6.28
1 -2 0 172.29 6.30
-1 -2 0 164.11 6.31
1 -2 0 173.05 6.30
-1 -2 0 163.93 6.24
1 -2 0 172.05 6.30
-1 -2 0 169.53 6.31
1 -2 0 174.46 6.15
-1 -2 0 163.59 6.26
-1 -2 0 164.25 6.20
1 2 0 165.14 6.30
1 2 0 168.68 6.29
-1 2 0 166.38 6.29
1 2 0 170.20 6.28
-1 2 0 172.39 6.30
1 2 0 167.46 6.25
1 2 0 166.67 6.31
-1 2 0 173.78 6.30
-1 2 0 169.09 6.14
-1 2 0 172.87 6.28
1 2 0 164.40 6.26
1 2 0 163.05 6.20
-2 -2 0 70.19 2.92
-2 -2 0 68.88 2.84
2 -2 0 71.19 2.84
2 -2 0 69.78 2.86
-2 -2 0 66.39 2.87
-2 -2 0 68.43 2.64
-2 -2 0 68.32 2.89
-2 -2 0 65.19 2.71
2 -2 0 67.61 2.84
-2 -2 0 70.12 2.72
2 -2 0 71.72 2.94
2 -2 0 68.28 2.88
2 -2 0 68.08 2.95
-2 2 0 73.61 2.83
-2 2 0 72.40 2.87
-2 2 0 70.61 2.84
2 2 0 71.00 2.84
-2 2 0 75.71 2.97
2 2 0 75.19 2.94
2 2 0 68.01 2.70
2 2 0 71.61 2.92
2 2 0 68.52 2.87
-2 2 0 69.25 2.90
-2 2 0 72.98 2.86
-3 -2 0 66.53 2.87
-3 -2 0 66.84 2.81
3 -2 0 66.19 2.80
-3 -2 0 62.20 2.54
3 -2 0 70.37 2.83
-3 -2 0 64.57 2.78
3 -2 0 66.14 2.71
-3 -2 0 64.75 2.55
3 -2 0 66.60 2.73
3 -2 0 67.04 2.88
-3 -2 0 65.83 2.75
3 -2 0 66.28 2.73
3 -2 0 68.94 2.91
-3 -2 0 65.16 2.66
-3 2 0 64.59 2.85
-3 2 0 60.40 2.53
3 2 0 62.26 2.80
3 2 0 62.05 2.53
-3 2 0 59.04 2.70
-3 2 0 62.71 2.71
-3 2 0 61.17 2.83
3 2 0 58.89 2.77
3 2 0 62.81 2.72
-3 2 0 60.12 2.70
-3 2 0 64.98 2.76
3 2 0 57.56 2.51
3 2 0 62.19 2.76
3 2 0 62.98 2.69
3 2 0 66.35 2.90
-4 -2 0 17.06 1.24
4 -2 0 16.32 1.12
4 -2 0 14.89 1.27
4 -2 0 15.33 1.31
-4 -2 0 15.77 1.34
-4 -2 0 15.73 1.16
-4 -2 0 16.16 0.99
-4 -2 0 15.97 1.32
4 -2 0 15.95 1.30
4 -2 0 14.43 1.23
4 -2 0 15.92 1.15
-4 -2 0 15.74 1.02
4 -2 0 15.32 0.93
-4 -2 0 15.24 1.21
-4 2 0 14.91 1.26
4 2 0 14.95 1.11
-4 2 0 13.58 1.27
4 2 0 13.89 1.23
-4 2 0 16.13 0.93
4 2 0 14.54 1.20
4 2 0 14.61 1.32
4 2 0 15.15 0.98
4 2 0 15.01 1.26
-4 2 0 16.87 1.19
-4 2 0 15.42 1.30
-4 2 0 12.93 1.09
-4 2 0 14.75 1.16
-5 -2 0 169.91 6.86
-5 -2 0 170.88 6.83
5 -2 0 177.56 6.58
5 -2 0 174.31 7.00
5 -2 0 170.23 6.78
5 -2 0 175.18 6.82
-5 -2 0 178.73 6.90
-5 -2 0 176.48 6.60
-5 -2 0 175.42 6.94
5 -2 0 170.26 6.56
5 -2 0 171.38 7.02
5 2 0 172.42 6.66
-5 2 0 171.59 6.80
-5 2 0 171.97 6.85
-5 2 0 176.09 6.57
-5 2 0 178.27 7.30
5 2 0 156.01 7.10
5 2 0 171.27 6.90
-5 2 0 174.18 7.03
-5 2 0 174.69 6.96
5 2 0 172.07 7.09
5 2 0 180.11 6.90
5 2 0 170.84 6.73
-6 -2 0 67.03 3.00
6 -2 0 67.94 3.43
6 -2 0 66.46 3.53
6 -2 0 64.99 3.18
-6 -2 0 67.19 3.45
-6 -2 0 65.00 3.28
6 -2 0 67.88 3.00
-6 -2 0 68.63 3.33
-6 -2 0 63.49 3.24
6 -2 0 67.58 2.95
-6 -2 0 69.47 3.40
6 2 0 73.67 3.13
6 2 0 71.53 3.15
-6 2 0 74.88 3.29
6 2 0 72.27 3.64
6 2 0 76.63 3.41
-6 2 0 76.08 3.59
-6 2 0 74.03 2.98
-6 2 0 74.60 3.37
7 -2 0 4.00 1.23
7 -2 0 4.05 0.72
-7 -2 0 5.36 1.15
-7 -2 0 3.33 1.06
7 -2 0 3.02 0.93
-7 -2 0 3.07 0.89
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7 -2 0 5.10 0.80
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7 2 0 4.64 1.01
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-7 2 0 2.41 0.93
-7 2 0 4.21 1.11
7 2 0 5.02 0.86
7 2 0 5.07 0.89
7 2 0 6.66 1.37
8 -2 0 16.74 1.89
-8 -2 0 18.20 1.46
8 -2 0 16.72 1.44
-8 -2 0 16.76 1.85
-8 -2 0 18.70 1.89
8 -2 0 17.32 2.16
8 -2 0 14.64 1.27
-8 2 0 14.08 1.26
-8 2 0 14.58 1.91
8 2 0 17.09 1.80
8 2 0 15.64 1.53
8 2 0 15.69 2.11
-8 2 0 14.10 1.75
-9 -2 0 29.38 2.00
9 -2 0 33.12 3.13
9 -2 0 35.52 2.17
-9 -2 0 32.32 2.71
-9 -2 0 33.72 2.49
9 -2 0 30.72 2.52
9 2 0 28.31 2.12
-9 2 0 25.80 2.67
9 2 0 32.25 3.13
9 2 0 29.29 2.51
-9 2 0 29.68 2.61
-10 -2 0 24.66 2.54
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10 -2 0 24.57 2.06
10 -2 0 27.07 3.02
10 -2 0 32.65 2.74
-10 -2 0 29.31 2.71
10 2 0 25.59 2.45
10 2 0 23.81 2.11
-10 2 0 22.71 2.60
10 2 0 30.86 3.30
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11 -2 0 8.96 1.89
11 -2 0 7.70 2.25
-11 -2 0 8.98 1.78
-11 -2 0 4.72 1.77
11 2 0 6.25 1.34
-11 2 0 4.11 1.41
11 2 0 11.25 2.45
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-11 2 0 4.42 1.71
11 2 0 4.86 1.58
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-12 -2 0 15.57 2.28
-12 -2 0 18.27 2.62
12 -2 0 15.57 2.39
12 -2 0 14.42 2.78
12 2 0 16.69 2.90
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12 2 0 12.71 2.13
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13 -2 0 0.25 2.10
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13 -2 0 0.93 1.67
-13 -2 0 1.42 1.70
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13 2 0 1.64 2.35
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-13 2 0 4.23 2.16
0 -3 0 -0.13 0.36
0 -3 0 1.01 0.32
0 -3 0 0.45 0.35
0 -3 0 0.26 0.37
0 -3 0 0.55 0.37
0 3 0 1.28 0.39
0 3 0 0.31 0.35
0 3 0 -0.03 0.36
0 3 0 -0.11 0.35
0 3 0 0.03 0.27
0 3 0 0.37 0.34
-1 -3 0 132.01 5.35
1 -3 0 140.64 5.22
1 -3 0 138.20 5.35
1 -3 0 136.23 5.36
-1 -3 0 135.42 5.40
1 -3 0 138.22 5.38
-1 -3 0 132.01 5.28
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1 -3 0 137.18 5.34
-1 -3 0 139.86 5.39
-1 -3 0 132.34 5.24
1 3 0 142.24 5.37
1 3 0 140.41 5.28
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1 3 0 142.16 5.34
1 3 0 144.67 5.27
-1 3 0 144.83 5.34
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1 3 0 141.95 5.40
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2 -3 0 37.94 1.67
-2 -3 0 37.04 1.86
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2 -3 0 35.91 1.50
2 -3 0 35.71 1.88
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2 -3 0 36.65 1.76
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2 -3 0 37.13 1.80
-2 -3 0 35.30 1.76
-2 -3 0 33.60 1.80
2 -3 0 36.28 1.78
2 3 0 36.16 1.61
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-2 3 0 36.76 1.81
-2 3 0 38.07 1.63
2 3 0 37.19 1.77
2 3 0 38.13 1.75
2 3 0 38.25 1.84
-2 3 0 39.79 1.79
-2 3 0 39.48 1.85
2 3 0 38.16 1.80
3 -3 0 49.89 2.32
-3 -3 0 45.93 1.97
-3 -3 0 44.63 2.21
-3 -3 0 43.90 2.20
3 -3 0 48.48 2.19
3 -3 0 45.64 2.19
3 -3 0 48.47 2.18
3 -3 0 45.84 2.32
-3 -3 0 47.94 2.26
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3 -3 0 46.94 2.16
-3 -3 0 45.19 2.16
3 3 0 46.20 2.17
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3 3 0 44.75 2.26
3 3 0 40.20 1.91
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-3 3 0 45.19 2.15
-3 3 0 45.75 2.16
-3 3 0 47.86 2.30
3 3 0 43.08 2.11
3 3 0 44.39 2.27
-3 3 0 46.49 2.26
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4 -3 0 26.28 1.73
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4 -3 0 26.23 1.59
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4 -3 0 26.19 1.71
4 -3 0 24.63 1.50
4 -3 0 23.09 1.48
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4 -3 0 23.28 1.16
4 -3 0 23.83 1.64
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4 3 0 24.76 1.61
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4 3 0 25.23 1.21
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4 3 0 23.55 1.47
4 3 0 24.05 1.65
4 3 0 24.70 1.24
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4 3 0 24.31 1.50
4 3 0 24.37 1.55
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4 3 0 24.63 1.73
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5 -3 0 83.23 3.64
-5 -3 0 81.24 3.38
5 -3 0 82.58 3.63
5 -3 0 85.91 3.88
5 -3 0 84.02 3.82
-5 -3 0 86.63 3.70
-5 -3 0 79.08 3.73
5 -3 0 79.89 3.28
-5 -3 0 80.22 3.72
-5 -3 0 79.36 3.55
5 3 0 85.70 3.37
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5 3 0 81.75 3.77
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-5 3 0 84.77 3.74
5 3 0 81.88 3.65
5 3 0 83.72 3.93
5 3 0 79.21 3.68
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-5 3 0 83.68 3.63
5 3 0 82.50 3.60
6 -3 0 40.43 1.96
6 -3 0 38.84 2.31
6 -3 0 41.35 2.61
-6 -3 0 40.24 2.33
6 -3 0 40.15 2.51
-6 -3 0 38.64 2.43
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-6 -3 0 41.83 2.36
6 3 0 44.50 2.32
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6 3 0 47.17 2.09
-6 3 0 42.33 1.99
-6 3 0 42.19 2.60
-6 3 0 42.53 2.37
6 3 0 45.74 2.51
6 3 0 44.82 2.74
-7 -3 0 10.02 1.44
7 -3 0 10.48 1.58
7 -3 0 12.61 1.61
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7 -3 0 11.75 1.05
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7 3 0 12.40 1.50
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7 3 0 9.54 1.54
-7 3 0 12.10 1.48
7 3 0 13.07 1.18
-8 -3 0 52.70 3.07
8 -3 0 55.96 2.66
8 -3 0 57.52 3.58
-8 -3 0 57.00 2.65
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8 -3 0 57.94 3.26
8 3 0 55.76 3.24
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8 3 0 55.43 3.60
8 3 0 51.81 2.69
-8 3 0 52.10 3.10
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9 -3 0 5.96 1.76
-9 -3 0 3.39 1.47
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9 -3 0 4.20 1.36
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9 -3 0 4.07 0.97
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9 3 0 2.30 1.29
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-9 3 0 5.73 1.42
9 3 0 2.35 0.90
9 3 0 5.34 1.71
10 -3 0 32.69 2.19
-10 -3 0 36.74 3.02
10 -3 0 34.15 3.33
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-10 -3 0 33.00 2.12
10 -3 0 35.23 3.00
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10 3 0 35.26 2.34
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10 3 0 30.90 2.79
10 3 0 36.61 3.52
11 -3 0 19.47 2.78
-11 -3 0 16.11 2.22
11 -3 0 18.39 2.45
-11 -3 0 16.25 2.36
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11 3 0 14.46 2.19
11 3 0 15.78 2.78
-12 -3 0 0.27 1.69
12 -3 0 -0.07 1.92
-12 -3 0 1.29 1.49
12 -3 0 0.53 1.62
-12 3 0 -0.22 1.65
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12 3 0 0.53 2.11
12 3 0 -0.68 1.61
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13 -3 0 1.80 2.21
13 -3 0 3.93 2.03
-13 -3 0 4.64 2.00
-13 -3 0 0.83 1.73
-13 3 0 2.88 2.22
13 3 0 1.45 2.23
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0 -4 0 282.89 10.92
0 -4 0 294.81 10.85
0 -4 0 288.36 10.71
0 -4 0 279.80 10.89
0 -4 0 288.86 10.92
0 4 0 302.69 10.93
0 4 0 304.62 10.71
0 4 0 288.88 10.91
0 4 0 292.98 10.87
0 4 0 301.56 10.86
-1 -4 0 32.03 1.53
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1 -4 0 33.12 1.71
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1 -4 0 36.15 1.59
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1 -4 0 36.51 1.77
1 -4 0 34.58 1.75
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1 -4 0 33.55 1.70
1 -4 0 35.70 1.69
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1 4 0 35.63 1.56
1 4 0 34.53 1.75
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1 4 0 33.52 1.76
1 4 0 34.57 1.76
1 4 0 32.20 1.65
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1 4 0 32.40 1.63
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2 -4 0 10.99 0.76
2 -4 0 11.74 1.01
2 -4 0 9.05 0.92
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-2 -4 0 9.41 0.99
2 -4 0 11.57 1.11
2 -4 0 11.50 1.02
2 -4 0 11.48 1.06
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2 4 0 12.26 1.06
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2 4 0 11.57 1.08
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2 4 0 11.39 1.01
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2 4 0 9.76 0.79
2 4 0 11.92 1.01
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3 -4 0 42.88 2.21
3 -4 0 41.87 2.06
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3 -4 0 43.26 2.06
3 -4 0 42.45 2.16
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3 -4 0 40.73 2.03
3 -4 0 39.89 1.93
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3 4 0 36.61 2.09
3 4 0 39.96 2.02
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3 4 0 37.43 1.78
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3 4 0 35.40 2.05
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4 -4 0 24.45 1.83
4 -4 0 27.51 1.69
4 -4 0 26.26 1.71
4 -4 0 28.42 1.71
4 -4 0 29.01 1.87
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4 -4 0 28.32 1.76
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4 4 0 30.60 1.89
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4 4 0 27.87 1.65
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4 4 0 29.11 1.82
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5 -4 0 3.90 1.01
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5 -4 0 3.11 0.82
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5 -4 0 4.65 0.98
5 -4 0 4.75 0.88
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5 4 0 5.53 1.09
5 4 0 5.41 0.90
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5 4 0 5.64 0.64
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5 4 0 4.06 0.90
5 4 0 4.05 0.83
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6 -4 0 47.01 2.73
6 -4 0 46.05 2.73
6 -4 0 41.91 2.43
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6 4 0 45.16 2.83
6 4 0 46.56 2.05
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6 4 0 46.52 2.66
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7 -4 0 84.83 3.43
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7 -4 0 85.55 4.26
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7 -4 0 80.95 4.24
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7 4 0 84.33 4.38
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7 4 0 86.41 3.54
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7 4 0 78.92 4.09
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8 -4 0 0.54 0.58
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8 -4 0 0.92 1.28
8 -4 0 0.22 0.98
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8 4 0 0.33 1.06
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8 4 0 1.39 0.65
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9 -4 0 17.83 2.12
9 -4 0 12.54 1.22
9 -4 0 15.98 2.17
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9 4 0 10.41 1.24
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9 4 0 11.34 2.20
9 4 0 11.04 1.82
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10 -4 0 25.57 2.66
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10 -4 0 19.63 2.57
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10 4 0 17.39 2.19
10 4 0 17.69 2.63
10 4 0 16.28 2.12
11 -4 0 10.47 2.43
11 -4 0 7.10 1.91
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11 4 0 5.08 2.16
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12 -4 0 18.90 2.99
12 -4 0 16.36 2.64
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12 4 0 14.74 2.50
12 4 0 14.80 2.96
13 -4 0 2.29 2.41
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13 -4 0 1.28 1.96
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13 4 0 2.91 2.54
13 4 0 -1.00 2.05
0 -5 0 -0.05 0.50
0 -5 0 0.48 0.38
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0 -5 0 0.09 0.45
0 -5 0 0.35 0.45
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1 -5 0 123.92 5.05
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1 -5 0 125.92 4.89
1 -5 0 122.40 4.94
1 -5 0 121.68 5.07
1 -5 0 123.36 5.08
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1 5 0 127.85 5.09
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1 5 0 132.55 5.11
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1 5 0 130.14 4.81
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1 5 0 125.91 5.02
1 5 0 127.46 4.97
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2 -5 0 55.88 2.55
2 -5 0 57.09 2.56
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2 -5 0 60.43 2.64
2 -5 0 56.33 2.67
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2 -5 0 56.43 2.55
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2 -5 0 58.59 2.29
2 5 0 49.60 2.45
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2 5 0 53.13 2.61
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2 5 0 53.28 2.43
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2 5 0 48.96 2.34
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2 5 0 53.61 2.55
2 5 0 54.13 2.60
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2 5 0 53.06 2.51
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3 -5 0 87.34 3.85
3 -5 0 81.79 3.43
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3 -5 0 86.15 3.68
3 -5 0 78.59 3.66
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3 -5 0 84.25 3.28
3 -5 0 80.94 3.74
3 -5 0 80.04 3.67
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3 5 0 89.76 3.70
3 5 0 88.48 3.82
3 5 0 84.88 3.64
3 5 0 85.13 3.45
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3 5 0 88.47 3.69
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3 5 0 86.92 3.71
4 -5 0 65.10 3.01
4 -5 0 66.62 3.23
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4 -5 0 66.19 2.99
4 -5 0 67.79 2.94
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4 -5 0 62.35 2.45
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4 5 0 59.89 2.65
4 5 0 64.71 3.13
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4 5 0 62.89 3.10
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4 5 0 59.62 2.89
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4 5 0 61.16 2.97
5 -5 0 89.78 3.89
5 -5 0 88.75 4.16
-5 -5 0 83.77 3.53
-5 -5 0 85.18 3.94
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5 -5 0 86.76 3.90
5 -5 0 87.13 3.90
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5 5 0 84.47 4.04
-5 5 0 84.26 4.00
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5 5 0 82.64 4.06
5 5 0 82.92 3.48
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-5 5 0 83.81 3.82
-5 5 0 87.93 3.54
-6 -5 0 16.64 1.38
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6 -5 0 15.42 1.66
6 -5 0 20.13 1.79
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6 -5 0 16.94 1.83
6 5 0 18.28 1.14
6 5 0 15.83 1.77
6 5 0 18.12 1.76
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7 -5 0 1.31 0.95
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7 -5 0 0.96 1.08
7 5 0 3.83 1.14
7 5 0 2.12 1.23
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8 -5 0 21.51 2.23
8 -5 0 18.64 2.16
-8 -5 0 19.54 1.49
-8 5 0 18.26 1.37
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-8 5 0 18.49 2.17
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5 2 -8 56.31 3.05
5 2 -8 53.46 2.86
-5 2 8 56.51 3.13
-5 2 8 54.56 2.41
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4 -2 -8 29.00 1.93
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4 -2 -8 32.41 2.09
4 -2 -8 30.71 1.65
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4 -2 -8 29.90 2.16
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-4 2 8 24.64 1.72
4 2 -8 25.88 1.91
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4 2 -8 25.11 1.70
-4 2 8 28.29 1.56
4 2 -8 29.05 2.10
4 2 -8 26.53 1.42
-4 2 8 28.62 1.67
-4 2 8 27.13 1.56
4 2 -8 26.40 2.06
3 -2 -8 57.18 2.97
-3 -2 8 60.63 3.29
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3 -2 -8 57.99 2.75
3 -2 -8 58.68 3.10
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3 2 -8 61.74 3.06
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3 2 -8 57.13 3.13
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3 2 -8 58.44 2.61
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2 -2 -8 58.60 2.88
2 -2 -8 51.77 3.05
-2 -2 8 56.61 3.10
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-2 2 8 60.67 2.65
2 2 -8 61.08 3.18
-2 2 8 60.27 3.26
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2 2 -8 63.10 2.87
2 2 -8 54.10 3.04
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1 -2 -8 68.33 3.48
1 -2 -8 60.55 2.89
1 -2 -8 62.62 3.37
1 -2 -8 65.72 3.25
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1 2 -8 67.88 3.23
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0 -2 -8 35.25 2.41
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0 -2 -8 33.28 1.94
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2 -2 8 28.04 2.67
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3 -2 8 48.97 3.30
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3 -2 8 42.38 2.57
3 -2 8 42.31 3.28
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14 -3 -8 3.95 1.72
14 -3 -8 6.87 2.17
14 -3 -8 4.81 2.03
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13 -3 -8 17.40 2.68
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12 -3 -8 38.43 3.61
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11 -3 -8 22.81 2.35
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11 -3 -8 20.87 2.62
11 -3 -8 21.93 2.70
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9 -3 -8 31.56 2.92
9 -3 -8 30.15 2.30
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-2 -1 -9 0.25 1.15
2 1 9 0.19 1.19
2 1 9 0.38 0.68
2 1 9 -1.41 1.06
-2 1 -9 1.08 0.77
-2 1 -9 0.75 1.10
-2 1 -9 0.79 1.17
3 -1 9 10.40 1.95
3 -1 9 14.52 1.49
3 -1 9 16.63 2.29
-3 -1 -9 12.98 1.96
-3 -1 -9 13.27 1.62
-3 -1 -9 15.67 2.16
-3 1 -9 14.94 2.17
3 1 9 12.89 2.18
-3 1 -9 14.53 1.54
3 1 9 17.23 2.24
-3 1 -9 11.28 1.95
-4 -1 -9 1.01 1.51
-4 -1 -9 -0.40 1.12
-4 -1 -9 -1.60 1.26
4 -1 9 -0.08 1.43
4 -1 9 0.30 1.45
4 1 9 1.97 1.64
-4 1 -9 0.77 1.16
-4 1 -9 -0.25 1.28
-4 1 -9 2.84 1.68
4 1 9 0.27 1.35
-5 -1 -9 7.43 1.70
5 -1 9 7.24 2.02
5 -1 9 8.14 2.05
-5 -1 -9 5.99 1.93
-5 -1 -9 8.45 2.12
-5 1 -9 9.18 2.05
5 1 9 7.77 2.12
5 1 9 10.20 2.02
-5 1 -9 7.40 2.18
6 -1 9 2.80 1.80
-6 -1 -9 2.00 1.85
-6 -1 -9 2.74 2.02
6 -1 9 3.60 2.09
6 1 9 5.37 2.02
6 1 9 6.49 2.16
6 1 9 6.37 2.30
-6 1 -9 4.45 1.99
-6 1 -9 3.79 1.98
-7 -1 -9 0.73 1.93
7 -1 9 1.33 1.96
-7 -1 -9 3.92 2.29
7 -1 9 4.37 2.13
7 -1 9 6.58 2.54
7 1 9 3.15 2.43
-7 1 -9 2.16 2.20
-7 1 -9 -0.82 1.82
7 1 9 5.58 2.14
7 1 9 1.53 1.91
-14 -2 9 18.63 2.88
14 -2 -9 19.55 3.08
-14 -2 9 18.44 2.83
14 -2 -9 20.49 2.78
-14 2 9 19.44 3.15
14 2 -9 17.82 2.72
-14 2 9 14.83 2.68
14 2 -9 18.47 2.88
-14 2 9 20.07 2.57
13 -2 -9 5.51 1.93
-13 -2 9 2.44 1.83
-13 -2 9 4.12 1.89
13 -2 -9 5.18 1.72
-13 2 9 3.46 1.98
-13 2 9 4.25 1.95
-13 2 9 2.43 1.45
13 2 -9 3.39 1.69
13 2 -9 3.41 1.70
12 -2 -9 9.11 1.87
-12 -2 9 7.58 2.03
-12 -2 9 4.30 1.84
12 -2 -9 6.53 1.96
-12 2 9 6.93 1.59
12 2 -9 5.45 1.75
-12 2 9 6.88 1.97
12 2 -9 4.76 1.76
-12 2 9 7.00 1.97
11 -2 -9 30.44 2.85
11 -2 -9 30.91 3.17
-11 -2 9 31.27 3.13
-11 -2 9 27.77 2.95
-11 2 9 25.47 2.83
11 2 -9 33.08 3.06
11 2 -9 26.86 2.87
-11 2 9 30.18 2.58
-11 2 9 36.03 3.26
-10 -2 9 4.70 1.58
10 -2 -9 6.89 1.51
10 -2 -9 5.75 1.51
-10 -2 9 5.83 1.74
10 2 -9 4.55 1.44
10 2 -9 3.34 0.96
-10 2 9 4.86 1.25
-10 2 9 5.96 1.71
10 2 -9 5.32 1.43
-10 2 9 6.56 1.62
9 -2 -9 31.72 2.42
-9 -2 9 30.83 2.87
9 -2 -9 28.22 1.62
-9 -2 9 33.51 2.89
9 -2 -9 35.62 2.76
9 2 -9 25.68 2.60
-9 2 9 24.91 2.66
-9 2 9 26.45 2.07
-9 2 9 28.35 2.61
9 2 -9 26.42 1.97
9 2 -9 25.58 2.57
8 -2 -9 11.34 1.71
-8 -2 9 11.75 1.66
-8 -2 9 8.78 1.65
8 -2 -9 12.34 1.63
8 -2 -9 10.86 1.12
-8 2 9 9.38 1.60
-8 2 9 6.92 1.14
-8 2 9 6.27 1.55
8 2 -9 6.10 1.48
8 2 -9 7.33 1.20
8 2 -9 9.37 1.64
7 -2 -9 20.63 1.98
-7 -2 9 15.07 1.17
7 -2 -9 15.04 1.91
-7 -2 9 18.08 1.91
-7 -2 9 13.87 1.89
7 -2 -9 16.16 1.47
-7 -2 9 14.96 1.89
-7 2 9 15.91 1.07
-7 2 9 16.73 1.31
7 2 -9 16.87 1.96
7 2 -9 15.64 1.90
-7 2 9 16.13 1.94
-7 2 9 18.48 1.90
7 2 -9 15.47 1.61
-6 -2 9 75.84 3.95
-6 -2 9 68.99 3.49
-6 -2 9 67.84 3.86
-6 -2 9 64.85 3.08
6 -2 -9 74.22 3.88
6 -2 -9 73.52 3.34
6 -2 -9 72.16 3.68
6 2 -9 73.93 3.83
-6 2 9 71.39 3.83
6 2 -9 66.49 3.72
-6 2 9 65.56 3.03
-6 2 9 72.22 3.52
-6 2 9 69.06 3.05
6 2 -9 61.18 3.39
-6 2 9 66.87 2.87
5 -2 -9 69.06 3.31
-5 -2 9 65.06 3.66
-5 -2 9 63.68 3.10
5 -2 -9 65.05 3.62
-5 -2 9 68.91 3.25
-5 -2 9 64.76 3.67
5 -2 -9 64.47 3.50
-5 2 9 68.89 3.25
5 2 -9 61.22 3.53
-5 2 9 66.76 3.12
5 2 -9 67.45 3.63
-5 2 9 66.28 3.59
-5 2 9 64.19 2.88
-5 2 9 66.07 3.63
5 2 -9 67.18 3.39
-5 2 9 64.43 2.87
-4 -2 9 9.14 1.57
4 -2 -9 6.71 1.24
-4 -2 9 9.07 1.07
4 -2 -9 6.06 0.96
4 -2 -9 9.46 1.49
-4 -2 9 8.17 1.42
4 -2 -9 11.48 1.37
-4 2 9 8.39 0.99
-4 2 9 8.97 1.50
4 2 -9 9.12 0.92
4 2 -9 7.32 0.98
-4 2 9 8.38 1.07
4 2 -9 8.09 1.30
-4 2 9 8.76 0.92
-4 2 9 6.67 1.24
4 2 -9 8.54 1.33
-3 -2 9 20.04 2.12
-3 -2 9 18.19 1.83
3 -2 -9 12.76 1.67
3 -2 -9 18.07 1.56
-3 -2 9 15.12 1.21
3 -2 -9 20.11 1.93
3 2 -9 18.19 1.84
-3 2 9 19.15 2.06
-3 2 9 15.02 1.23
-3 2 9 19.47 1.85
-3 2 9 16.29 1.29
3 2 -9 19.48 1.97
3 2 -9 17.45 1.48
3 2 -9 16.34 1.24
2 -2 -9 0.11 0.76
2 -2 -9 1.19 0.86
-2 -2 9 1.11 1.04
2 -2 -9 0.76 0.84
-2 -2 9 -0.25 0.86
-2 2 9 0.98 0.69
-2 2 9 -0.14 0.94
-2 2 9 -0.14 0.48
2 2 -9 0.20 0.84
2 2 -9 1.69 0.92
-2 2 9 0.50 0.52
2 2 -9 -0.24 0.70
-2 2 9 0.69 0.71
1 -2 -9 35.04 2.51
-1 -2 9 37.56 2.44
-1 -2 9 40.04 2.79
1 -2 -9 33.99 1.92
-1 -2 9 34.01 1.86
1 -2 -9 30.14 2.39
-1 -2 9 38.39 2.78
1 -2 -9 36.97 2.40
-1 2 9 39.26 2.28
-1 2 9 36.65 2.29
1 2 -9 35.80 2.53
-1 2 9 39.22 2.79
1 2 -9 40.72 2.45
-1 2 9 40.21 2.71
-1 2 9 34.58 1.71
-1 2 9 31.74 1.92
1 2 -9 36.16 2.51
0 -2 9 139.91 6.35
0 -2 9 138.18 5.92
0 -2 9 144.99 6.45
0 -2 -9 139.04 6.08
0 -2 -9 137.99 5.53
0 -2 -9 141.83 6.22
0 -2 9 128.92 5.55
0 2 -9 126.67 6.08
0 2 9 135.68 5.71
0 2 9 133.96 6.21
0 2 -9 136.96 6.19
0 2 9 125.75 5.29
0 2 -9 144.40 6.11
0 2 9 134.05 6.34
-1 -2 -9 0.21 1.04
-1 -2 -9 1.94 0.86
1 -2 9 2.30 1.31
-1 -2 -9 2.02 1.25
1 -2 9 2.13 0.90
1 -2 9 1.26 1.20
-1 2 -9 1.03 1.11
1 2 9 2.15 1.12
1 2 9 2.87 1.28
1 2 9 0.79 0.70
-1 2 -9 1.89 1.21
-1 2 -9 0.39 1.06
2 -2 9 9.82 1.38
-2 -2 -9 11.11 1.39
2 -2 9 6.62 1.71
-2 -2 -9 12.34 1.86
2 -2 9 9.54 1.79
-2 -2 -9 11.95 1.86
2 2 9 10.49 1.70
-2 2 -9 10.97 1.77
2 2 9 11.01 1.90
-2 2 -9 10.12 1.12
2 2 9 9.57 1.09
-2 2 -9 8.44 1.70
-3 -2 -9 7.22 1.69
3 -2 9 3.41 1.08
3 -2 9 2.85 1.47
-3 -2 -9 1.39 1.35
3 -2 9 3.31 1.47
-3 -2 -9 3.11 1.16
3 2 9 2.73 1.38
-3 2 -9 4.95 1.47
-3 2 -9 4.96 1.61
3 2 9 1.51 1.38
-3 2 -9 4.57 1.07
4 -2 9 9.23 2.06
-4 -2 -9 10.03 1.96
-4 -2 -9 7.38 1.58
4 -2 9 9.76 1.99
-4 -2 -9 9.95 2.04
4 2 9 8.84 1.81
4 2 9 8.02 2.00
-4 2 -9 7.58 1.81
-4 2 -9 8.76 1.95
-4 2 -9 11.43 2.15
-5 -2 -9 13.04 2.51
-5 -2 -9 12.93 2.12
5 -2 9 14.23 2.55
-5 -2 -9 12.15 2.33
5 -2 9 15.18 2.60
5 2 9 13.69 2.58
5 2 9 16.15 2.63
-5 2 -9 16.63 2.47
-5 2 -9 15.17 2.59
5 2 9 16.54 2.43
-6 -2 -9 3.77 1.89
6 -2 9 4.92 2.06
-6 -2 -9 5.87 2.20
6 -2 9 1.37 1.98
-6 -2 -9 3.41 1.86
6 2 9 4.04 2.19
6 2 9 6.65 2.22
6 2 9 2.82 1.74
-6 2 -9 1.57 1.84
-6 2 -9 4.20 1.88
7 -2 9 13.67 2.83
-7 -2 -9 8.87 2.45
7 -2 9 14.30 2.94
7 -2 9 13.41 2.70
-7 -2 -9 14.82 2.86
7 2 9 20.21 2.93
7 2 9 17.78 3.16
-7 2 -9 16.35 3.05
7 2 9 15.96 2.90
-7 2 -9 21.74 2.94
14 -3 -9 6.23 1.85
14 -3 -9 2.05 1.84
-14 -3 9 3.36 1.95
14 -3 -9 3.61 1.91
-14 -3 9 2.95 2.07
-14 3 9 -0.26 2.01
14 3 -9 2.59 1.77
-14 3 9 1.04 1.63
14 3 -9 3.74 1.88
-14 3 9 2.90 2.02
13 -3 -9 6.06 1.99
-13 -3 9 3.84 1.85
13 -3 -9 7.78 2.10
13 -3 -9 4.75 1.69
-13 -3 9 8.46 2.13
-13 3 9 10.04 1.97
13 3 -9 13.07 2.31
-13 3 9 7.17 2.20
-13 3 9 6.56 2.18
13 3 -9 7.68 1.95
12 -3 -9 13.31 2.35
12 -3 -9 5.33 1.78
-12 -3 9 6.96 1.96
12 -3 -9 10.32 1.96
-12 -3 9 6.38 1.94
-12 3 9 9.05 1.79
-12 3 9 4.90 1.92
12 3 -9 7.65 1.87
12 3 -9 6.48 1.84
-12 3 9 11.31 2.31
11 -3 -9 30.06 2.71
-11 -3 9 26.82 2.89
11 -3 -9 27.14 3.05
11 -3 -9 33.07 3.27
-11 -3 9 26.35 2.94
-11 3 9 29.97 2.57
-11 3 9 24.94 2.95
-11 3 9 18.59 2.58
11 3 -9 26.28 2.77
11 3 -9 26.93 2.88
-10 -3 9 36.80 3.15
10 -3 -9 33.89 2.66
-10 -3 9 40.33 3.09
10 -3 -9 34.01 3.25
10 3 -9 41.93 3.13
-10 3 9 37.66 2.63
-10 3 9 34.49 2.92
10 3 -9 38.47 3.02
-10 3 9 34.89 3.25
-9 -3 9 13.31 1.91
9 -3 -9 18.29 1.97
9 -3 -9 19.66 2.34
-9 -3 9 11.61 1.88
9 -3 -9 15.76 1.14
-9 3 9 13.91 1.98
-9 3 9 13.96 1.63
9 3 -9 12.35 1.93
-9 3 9 10.75 1.87
9 3 -9 14.53 1.99
8 -3 -9 29.90 2.31
-8 -3 9 29.90 2.86
8 -3 -9 31.38 2.84
-8 -3 9 28.98 2.47
8 -3 -9 27.82 1.75
-8 3 9 29.10 1.95
8 3 -9 32.37 2.76
8 3 -9 29.53 2.46
8 3 -9 27.81 2.08
-8 3 9 30.97 2.80
-8 3 9 31.38 2.53
-7 -3 9 23.46 2.40
-7 -3 9 29.94 2.65
7 -3 -9 29.50 2.43
7 -3 -9 27.08 1.78
-7 -3 9 26.44 1.64
-7 -3 9 27.90 2.25
7 -3 -9 27.73 2.24
-7 3 9 29.73 1.56
-7 3 9 27.86 1.81
7 3 -9 29.91 2.44
-7 3 9 30.04 1.53
7 3 -9 30.96 2.41
-7 3 9 26.44 2.22
7 3 -9 28.59 2.10
-7 3 9 30.82 2.55
-6 -3 9 6.05 1.18
6 -3 -9 5.18 1.00
-6 -3 9 2.33 1.13
6 -3 -9 3.12 1.14
-6 -3 9 5.54 1.32
-6 -3 9 6.84 0.96
6 -3 -9 5.90 1.28
-6 3 9 6.67 1.41
-6 3 9 6.19 0.78
-6 3 9 4.31 1.02
6 3 -9 7.56 1.30
-6 3 9 5.36 0.89
6 3 -9 5.07 1.20
6 3 -9 4.67 1.23
-5 -3 9 51.38 2.86
5 -3 -9 48.40 2.73
-5 -3 9 50.58 3.13
-5 -3 9 60.32 3.34
5 -3 -9 48.26 3.07
-5 -3 9 50.76 2.73
5 -3 -9 49.94 2.98
-5 3 9 53.90 3.15
-5 3 9 49.80 2.49
5 3 -9 50.54 3.07
-5 3 9 49.34 2.45
-5 3 9 54.36 3.12
5 3 -9 53.77 2.96
-5 3 9 53.83 2.72
5 3 -9 50.30 3.03
-5 3 9 50.29 2.74
4 -3 -9 10.55 1.47
4 -3 -9 14.92 1.35
-4 -3 9 9.94 1.11
-4 -3 9 13.62 1.80
4 -3 -9 13.50 1.74
4 -3 -9 12.12 1.45
-4 -3 9 9.50 1.53
-4 3 9 9.93 1.09
4 3 -9 11.25 1.50
-4 3 9 9.85 1.23
-4 3 9 9.84 1.43
-4 3 9 10.56 1.57
-4 3 9 8.67 1.12
4 3 -9 10.22 1.48
4 3 -9 8.54 1.08
-4 3 9 9.93 1.15
4 3 -9 12.45 1.08
-3 -3 9 43.73 2.92
3 -3 -9 45.68 2.43
3 -3 -9 45.72 2.68
-3 -3 9 44.34 2.12
-3 -3 9 50.52 2.89
3 -3 -9 42.88 2.73
-3 3 9 43.13 2.27
-3 3 9 38.47 2.20
-3 3 9 39.00 2.74
3 3 -9 40.94 2.28
-3 3 9 43.05 2.56
3 3 -9 45.10 2.73
3 3 -9 36.78 2.06
3 3 -9 42.17 2.75
-2 -3 9 21.09 2.06
2 -3 -9 22.62 2.09
2 -3 -9 22.96 2.19
-2 -3 9 20.60 2.21
2 -3 -9 21.75 1.91
2 3 -9 24.88 1.80
2 3 -9 20.64 2.03
-2 3 9 24.55 2.31
-2 3 9 24.17 1.82
2 3 -9 21.29 1.25
-2 3 9 20.40 1.52
-2 3 9 23.97 1.68
-2 3 9 22.12 2.13
2 3 -9 22.12 2.09
-2 3 9 22.81 1.48
1 -3 -9 61.44 3.50
-1 -3 9 64.64 3.69
1 -3 -9 64.65 3.37
-1 -3 9 55.07 3.52
-1 -3 9 55.71 2.71
1 -3 -9 61.31 2.98
-1 -3 9 67.79 3.47
1 -3 -9 60.80 3.45
-1 3 9 61.54 3.12
-1 3 9 61.12 2.89
-1 3 9 61.92 2.73
1 3 -9 63.96 3.48
-1 3 9 64.00 3.56
-1 3 9 60.93 3.67
1 3 -9 66.39 3.31
1 3 -9 62.66 3.45
0 -3 -9 19.20 2.04
0 -3 9 21.55 2.25
0 -3 -9 16.98 1.93
0 -3 -9 19.01 1.64
0 -3 9 18.80 1.87
0 -3 9 18.76 1.49
0 -3 9 19.35 2.26
0 3 9 18.49 2.02
0 3 -9 19.33 2.05
0 3 9 16.45 1.26
0 3 -9 17.11 1.98
0 3 9 17.55 1.13
0 3 9 20.32 1.57
0 3 -9 17.44 1.94
0 3 9 18.62 2.16
1 -3 9 41.52 2.18
1 -3 9 47.76 2.74
1 -3 9 40.40 3.13
1 -3 9 40.35 3.10
-1 -3 -9 39.96 2.46
-1 -3 -9 46.28 3.03
-1 -3 -9 48.10 3.11
-1 3 -9 39.30 2.89
1 3 9 38.90 2.23
1 3 9 45.52 3.04
-1 3 -9 41.36 2.83
1 3 9 41.79 3.21
-1 3 -9 39.78 2.87
2 -3 9 6.83 1.34
2 -3 9 5.53 1.71
-2 -3 -9 10.19 1.44
2 -3 9 6.88 1.66
-2 -3 -9 9.60 1.77
-2 -3 -9 7.89 1.74
2 3 9 7.29 1.76
2 3 9 6.94 0.92
2 3 9 8.90 1.65
-2 3 -9 7.36 1.67
-2 3 -9 6.41 0.92
-2 3 -9 6.28 1.57
-3 -3 -9 35.34 2.56
-3 -3 -9 34.08 3.05
3 -3 9 31.67 3.17
3 -3 9 30.18 3.04
-3 -3 -9 29.93 3.02
3 3 9 30.88 2.74
3 3 9 29.80 3.14
-3 3 -9 29.44 3.01
-3 3 -9 32.02 2.29
-3 3 -9 35.93 2.92
-4 -3 -9 21.02 2.69
4 -3 9 17.74 2.54
-4 -3 -9 19.62 2.60
4 -3 9 18.05 2.55
-4 -3 -9 21.16 2.29
4 3 9 21.49 2.65
4 3 9 15.11 2.24
-4 3 -9 18.37 2.38
4 3 9 14.16 2.43
-4 3 -9 17.93 2.54
-5 -3 -9 42.74 3.94
5 -3 9 36.04 3.61
5 -3 9 39.41 3.83
-5 -3 -9 41.77 3.31
-5 -3 -9 35.58 3.53
5 3 9 37.76 3.45
5 3 9 46.18 3.97
5 3 9 38.11 3.69
-5 3 -9 42.46 3.47
-5 3 -9 42.61 3.79
6 -3 9 21.01 3.07
-6 -3 -9 23.70 3.02
-6 -3 -9 20.65 2.80
-6 -3 -9 21.47 3.11
6 -3 9 20.74 3.11
6 3 9 23.77 2.95
6 3 9 24.34 3.28
6 3 9 29.79 3.36
-6 3 -9 30.38 3.21
-6 3 -9 22.16 3.11
-7 -3 -9 3.85 2.33
7 -3 9 3.75 2.09
7 -3 9 2.22 2.22
-7 -3 -9 5.90 2.30
7 -3 9 3.32 2.37
7 3 9 3.82 2.36
7 3 9 5.87 2.22
-7 3 -9 5.01 2.10
-7 3 -9 4.86 2.37
7 3 9 5.36 2.41
14 -4 -9 38.33 4.45
-14 -4 9 37.02 3.78
-14 -4 9 38.74 3.80
14 -4 -9 42.58 4.25
14 -4 -9 39.34 4.07
14 4 -9 31.59 3.70
14 4 -9 39.64 3.97
-14 4 9 42.58 3.68
-14 4 9 33.73 3.87
-14 4 9 29.25 3.65
-13 -4 9 -0.56 1.55
13 -4 -9 0.50 1.72
13 -4 -9 2.38 1.79
-13 -4 9 -1.67 1.53
13 -4 -9 -0.78 1.26
13 4 -9 -0.15 1.41
-13 4 9 -0.67 1.40
13 4 -9 1.33 1.63
-13 4 9 0.00 1.75
-13 4 9 -2.46 1.50
-12 -4 9 35.62 3.48
12 -4 -9 24.90 3.20
-12 -4 9 38.42 3.51
12 -4 -9 34.56 2.88
12 -4 -9 34.14 3.60
12 4 -9 36.52 3.57
-12 4 9 35.80 2.99
12 4 -9 34.34 3.43
-12 4 9 33.52 3.46
-12 4 9 33.45 3.40
11 -4 -9 1.57 1.52
11 -4 -9 5.44 1.76
-11 -4 9 3.33 1.63
11 -4 -9 5.08 1.38
-11 -4 9 5.30 1.80
-11 4 9 5.95 1.55
11 4 -9 4.25 1.70
-11 4 9 5.39 1.76
11 4 -9 3.49 1.54
-11 4 9 5.20 1.86
-10 -4 9 8.24 1.81
-10 -4 9 6.91 1.79
10 -4 -9 8.30 1.83
10 -4 -9 6.84 1.74
10 -4 -9 7.25 1.48
10 4 -9 10.07 1.93
-10 4 9 9.12 1.90
10 4 -9 7.46 1.70
-10 4 9 9.95 1.65
-10 4 9 8.26 1.91
9 -4 -9 22.85 2.49
-9 -4 9 25.13 2.69
9 -4 -9 16.53 2.38
9 -4 -9 20.97 2.12
-9 -4 9 19.11 2.27
-9 4 9 18.38 2.18
9 4 -9 17.66 2.27
-9 4 9 15.25 2.18
-9 4 9 17.50 1.84
9 4 -9 14.57 2.11
8 -4 -9 15.80 1.77
-8 -4 9 14.46 1.99
-8 -4 9 16.27 2.08
8 -4 -9 16.05 1.29
-8 -4 9 17.63 2.03
8 -4 -9 14.70 1.97
8 4 -9 13.21 1.85
-8 4 9 12.38 1.76
-8 4 9 11.87 1.94
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7 -4 -9 27.42 2.20
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7 -4 -9 26.18 2.52
7 -4 -9 26.77 1.80
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6 -4 -9 29.86 2.33
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6 -4 -9 33.67 2.11
6 -4 -9 36.88 2.64
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6 4 -9 33.95 2.46
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5 -4 -9 1.33 0.91
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4 -4 -9 8.76 1.48
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4 4 -9 7.69 1.08
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3 -4 -9 39.74 2.60
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3 -4 -9 35.70 2.35
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3 4 -9 45.63 2.76
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3 -4 9 18.22 2.44
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3 -4 9 22.13 2.57
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7 -4 9 6.49 2.48
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14 -5 -9 8.70 2.41
14 -5 -9 9.95 2.52
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14 5 -9 7.82 2.00
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13 -5 -9 8.54 2.28
13 -5 -9 7.51 2.24
13 -5 -9 6.72 1.67
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13 5 -9 8.45 2.20
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13 5 -9 7.91 2.20
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12 -5 -9 4.59 1.86
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12 -5 -9 4.94 1.48
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12 -5 -9 5.57 1.85
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12 5 -9 7.52 1.93
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11 -5 -9 10.85 2.21
11 -5 -9 14.19 1.91
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11 -5 -9 12.18 2.35
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10 -5 -9 30.18 2.96
10 -5 -9 24.92 2.94
10 -5 -9 23.04 2.29
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9 -5 -9 23.18 2.58
9 -5 -9 22.71 2.76
9 -5 -9 24.09 2.22
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8 -5 -9 8.89 1.71
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8 -5 -9 8.54 1.76
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8 -5 -9 11.39 1.57
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7 -5 -9 12.60 1.64
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6 -5 -9 52.19 2.77
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5 -5 -9 50.40 2.98
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5 -5 -9 50.96 2.79
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3 -5 -9 38.22 2.40
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3 -5 -9 37.08 2.55
3 -5 -9 34.17 2.45
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2 -5 -9 7.77 1.42
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1 -5 -9 76.91 3.93
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TITL jl275 in P2(1)
jl275.res
created by SHELXL-2018/3 at 16:50:55 on 22-Jun-2021
CELL 0.71073 11.8460 15.5041 12.6425 90.000 115.449 90.000
ZERR 2.00 0.0006 0.0007 0.0006 0.000 0.001 0.000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C H N O Cl Fe
UNIT 68 78 8 34 2 8
L.S. 10
LIST 4
ACTA
BOND $H
EQIV $1 x, y, z+1
HTAB C6 O17A_$1
EQIV $2 -x, y+1/2, -z+1
HTAB C15 O15_$2
EQIV $3 -x, y-1/2, -z+1
HTAB C19 O11_$3
HTAB C20 N1
HTAB C20 O1
EQIV $4 -x, y-1/2, -z+2
HTAB C21 O4_$4
EQIV $5 -x-1, y-1/2, -z+1
HTAB C23 Cl1_$5
HTAB C24 Cl1
HTAB C25 O2
HTAB C26 O17_$2
HTAB C26 O17A_$2
HTAB C29 O14
EQIV $6 x+1, y, z
HTAB O17 Cl1_$6
EQIV $7 x, y, z-1
HTAB O17 O3_$7
DFIX 0.84 O17 H17D O17 H17E O17A H17F O17A H17G
DANG 1.35 H17D H17E H17F H17G
FMAP 2
PLAN 5
TEMP -173.000
TWIN -1 0 0 0 -1 0 0 0 -1 2
WGHT 0.029600 1.421100
BASF 0.01407
FVAR 0.13342 0.71452
MOLE 1
CL1 5 -0.468456 0.725840 0.490624 11.00000 0.02171 0.04012 =
0.02205 0.00742 0.00438 -0.00202
FE2 6 0.122834 0.758269 0.962792 11.00000 0.01665 0.01217 =
0.01199 -0.00214 0.00836 -0.00071
FE4 6 0.084432 0.690438 0.704714 11.00000 0.01660 0.01322 =
0.01438 -0.00460 0.00872 -0.00234
FE1 6 -0.257273 0.712179 0.603632 11.00000 0.01650 0.02426 =
0.01222 0.00180 0.00582 -0.00191
FE3 6 0.286189 0.844032 0.831411 11.00000 0.01630 0.01355 =
0.01281 -0.00214 0.00780 -0.00238
C1 1 -0.164091 0.744105 0.843302 11.00000 0.01711 0.00981 =
0.01552 0.00047 0.00927 0.00078
C2 1 -0.168015 0.758488 0.957775 11.00000 0.02117 0.00794 =
0.01478 0.00080 0.01169 -0.00019
C3 1 -0.286938 0.766912 0.954993 11.00000 0.02071 0.01748 =
0.02755 -0.00549 0.01451 -0.00367
AFIX 43
H3 2 -0.358389 0.767725 0.881605 11.00000 -1.20000
AFIX 0
C4 1 -0.302251 0.774005 1.056057 11.00000 0.02381 0.02877 =
0.03322 -0.01114 0.02124 -0.00599
AFIX 43
H4 2 -0.383326 0.780059 1.053180 11.00000 -1.20000
AFIX 0
C5 1 -0.196885 0.772182 1.163014 11.00000 0.03396 0.02410 =
0.02378 -0.00447 0.02021 -0.00247
AFIX 43
H5 2 -0.206497 0.775901 1.233706 11.00000 -1.20000
AFIX 0
C6 1 -0.079318 0.765089 1.167830 11.00000 0.03137 0.01724 =
0.01495 -0.00127 0.01464 -0.00464
AFIX 43
H6 2 -0.008649 0.764313 1.241787 11.00000 -1.20000
AFIX 0
C7 1 -0.061883 0.758920 1.064248 11.00000 0.02627 0.00575 =
0.01932 -0.00073 0.01434 0.00119
C16 1 0.148768 0.570915 0.909403 11.00000 0.01673 0.01516 =
0.02411 -0.00225 0.00850 0.00033
C17 1 0.169666 0.479161 0.952527 11.00000 0.05379 0.01801 =
0.02750 0.00168 0.01315 0.00483
AFIX 137
H17A 2 0.187704 0.477933 1.035774 11.00000 -1.50000
H17B 2 0.240496 0.454736 0.942055 11.00000 -1.50000
H17C 2 0.094403 0.445083 0.907825 11.00000 -1.50000
AFIX 0
C10 1 0.390766 0.811669 1.093717 11.00000 0.01991 0.02282 =
0.02058 -0.00011 0.01238 0.00671
C11 1 0.504173 0.819688 1.208954 11.00000 0.02241 0.06564 =
0.01653 -0.00205 0.01034 -0.00111
AFIX 137
H11A 2 0.575040 0.840336 1.195386 11.00000 -1.50000
H11B 2 0.524424 0.763221 1.247435 11.00000 -1.50000
H11C 2 0.486972 0.860736 1.259151 11.00000 -1.50000
AFIX 0
C8 1 0.125558 0.951435 0.908588 11.00000 0.02084 0.01482 =
0.01388 -0.00246 0.00588 0.00133
C9 1 0.081116 1.040148 0.920253 11.00000 0.04214 0.01508 =
0.03804 0.00075 0.02381 0.00565
AFIX 137
H9A 2 -0.005582 1.037004 0.910108 11.00000 -1.50000
H9B 2 0.085787 1.078003 0.860182 11.00000 -1.50000
H9C 2 0.134156 1.063301 0.998078 11.00000 -1.50000
AFIX 0
C14 1 0.109519 0.843182 0.573047 11.00000 0.02084 0.01856 =
0.01690 -0.00206 0.01375 -0.00236
C15 1 0.072845 0.887101 0.456943 11.00000 0.03138 0.03669 =
0.01211 0.00117 0.00682 -0.01209
AFIX 137
H15A 2 -0.001668 0.859109 0.397687 11.00000 -1.50000
H15B 2 0.141664 0.882858 0.433746 11.00000 -1.50000
H15C 2 0.054627 0.947974 0.463693 11.00000 -1.50000
AFIX 0
C12 1 0.355391 0.684830 0.742087 11.00000 0.02103 0.02152 =
0.02037 -0.00368 0.01237 -0.00299
C13 1 0.454831 0.628391 0.734253 11.00000 0.02793 0.02479 =
0.04538 -0.01008 0.02208 -0.00080
AFIX 137
H13A 2 0.502815 0.661681 0.701670 11.00000 -1.50000
H13B 2 0.415516 0.578984 0.683336 11.00000 -1.50000
H13C 2 0.510937 0.607745 0.812649 11.00000 -1.50000
AFIX 0
C18 1 -0.121305 0.629221 0.477380 11.00000 0.02678 0.01522 =
0.01604 -0.00108 0.00949 -0.00853
C19 1 -0.145102 0.586578 0.363866 11.00000 0.05155 0.02577 =
0.01516 -0.00540 0.00904 0.00600
AFIX 137
H19A 2 -0.202946 0.538237 0.350530 11.00000 -1.50000
H19B 2 -0.066066 0.565132 0.366613 11.00000 -1.50000
H19C 2 -0.181915 0.628372 0.299934 11.00000 -1.50000
AFIX 0
C30 1 0.447536 1.011296 0.899507 11.00000 0.02885 0.02651 =
0.02937 -0.00720 0.01154 -0.00938
AFIX 43
H30 2 0.412411 1.015750 0.954165 11.00000 -1.20000
AFIX 0
C31 1 0.522283 1.077632 0.892765 11.00000 0.03093 0.02374 =
0.04090 -0.00440 0.00715 -0.01336
AFIX 43
H31 2 0.537259 1.126859 0.941708 11.00000 -1.20000
AFIX 0
C32 1 0.575052 1.071935 0.814489 11.00000 0.03014 0.04152 =
0.03299 0.00715 0.00322 -0.01583
AFIX 43
H32 2 0.625285 1.117159 0.807069 11.00000 -1.20000
AFIX 0
C33 1 0.552218 0.998678 0.748051 11.00000 0.02551 0.04434 =
0.02163 0.00654 0.00501 -0.01118
AFIX 43
H33 2 0.589537 0.991713 0.695426 11.00000 -1.20000
AFIX 0
C34 1 0.475623 0.934956 0.756788 11.00000 0.02541 0.03182 =
0.01752 0.00459 0.00972 -0.00466
AFIX 43
H34 2 0.459736 0.885358 0.708364 11.00000 -1.20000
AFIX 0
C20 1 -0.192033 0.537026 0.735302 11.00000 0.03101 0.02260 =
0.01621 0.00109 0.00785 -0.00441
AFIX 43
H20 2 -0.125234 0.570544 0.789816 11.00000 -1.20000
AFIX 0
C21 1 -0.201824 0.451699 0.762154 11.00000 0.03605 0.02808 =
0.02378 0.00590 0.01481 -0.00295
AFIX 43
H21 2 -0.143450 0.427567 0.833943 11.00000 -1.20000
AFIX 0
C22 1 -0.296961 0.402550 0.683654 11.00000 0.03807 0.02383 =
0.02946 0.00250 0.01839 -0.00403
AFIX 43
H22 2 -0.305480 0.343694 0.699843 11.00000 -1.20000
AFIX 0
C23 1 -0.380863 0.440318 0.579845 11.00000 0.04024 0.02939 =
0.03454 -0.00448 0.01002 -0.01457
AFIX 43
H23 2 -0.447467 0.407585 0.523709 11.00000 -1.20000
AFIX 0
C24 1 -0.365892 0.526298 0.559525 11.00000 0.03073 0.03111 =
0.02047 -0.00293 0.00316 -0.01020
AFIX 43
H24 2 -0.423884 0.552129 0.488893 11.00000 -1.20000
AFIX 0
C25 1 -0.207961 0.906980 0.645329 11.00000 0.07870 0.03766 =
0.02568 0.01406 0.01076 -0.01608
AFIX 43
H25 2 -0.203735 0.891707 0.719715 11.00000 -1.20000
AFIX 0
C26 1 -0.190440 0.992823 0.625116 11.00000 0.10128 0.04315 =
0.04632 0.01311 0.00433 -0.03056
AFIX 43
H26 2 -0.175730 1.035107 0.683979 11.00000 -1.20000
AFIX 0
C27 1 -0.194736 1.015425 0.518934 11.00000 0.06030 0.06008 =
0.06559 0.04106 0.01297 -0.01251
AFIX 43
H27 2 -0.181755 1.073511 0.502907 11.00000 -1.20000
AFIX 0
C28 1 -0.218479 0.951624 0.435119 11.00000 0.03389 0.08034 =
0.05085 0.04723 0.02604 0.02062
AFIX 43
H28 2 -0.223206 0.965351 0.360092 11.00000 -1.20000
AFIX 0
C29 1 -0.234993 0.868483 0.462389 11.00000 0.03571 0.04544 =
0.03337 0.02338 0.02142 0.01752
AFIX 43
H29 2 -0.250573 0.825214 0.404569 11.00000 -1.20000
AFIX 0
N1 3 -0.057420 0.733862 0.837519 11.00000 0.01845 0.01528 =
0.01016 -0.00077 0.00809 -0.00017
N4 3 0.422859 0.940650 0.831287 11.00000 0.01706 0.02244 =
0.01724 -0.00043 0.00533 -0.00363
N2 3 -0.272274 0.574569 0.636107 11.00000 0.02358 0.02418 =
0.01421 -0.00246 0.00815 -0.00509
N3 3 -0.230388 0.844825 0.566067 11.00000 0.02379 0.02955 =
0.02248 0.01037 0.00948 -0.00143
O1 4 -0.075748 0.713512 0.722023 11.00000 0.01716 0.02096 =
0.00714 -0.00200 0.00620 -0.00088
O2 4 -0.268806 0.740056 0.749636 11.00000 0.01541 0.02392 =
0.01633 0.00145 0.00784 -0.00091
O3 4 0.053672 0.751558 1.074711 11.00000 0.02021 0.01751 =
0.01384 -0.00077 0.00969 0.00083
O16 4 0.169398 0.764085 0.833394 11.00000 0.01658 0.01286 =
0.01495 0.00009 0.00825 0.00171
O12 4 0.161731 0.628874 0.982892 11.00000 0.02693 0.01529 =
0.02179 0.00235 0.01295 0.00311
O13 4 0.115921 0.582546 0.801555 11.00000 0.02681 0.01509 =
0.02106 -0.00163 0.01095 -0.00100
O6 4 0.294448 0.777067 1.093538 11.00000 0.02172 0.02798 =
0.01660 -0.00206 0.00972 -0.00344
O7 4 0.401094 0.840554 1.005415 11.00000 0.01959 0.02686 =
0.01478 -0.00328 0.00749 -0.00442
O4 4 0.090817 0.889917 0.952584 11.00000 0.02884 0.01377 =
0.01866 -0.00112 0.01405 -0.00102
O5 4 0.196260 0.945786 0.858102 11.00000 0.02377 0.01359 =
0.02415 0.00037 0.01278 -0.00079
O10 4 0.042023 0.782538 0.578768 11.00000 0.01862 0.02016 =
0.01431 -0.00206 0.00689 -0.00484
O11 4 0.207669 0.870027 0.658389 11.00000 0.02264 0.01989 =
0.01130 -0.00365 0.00661 -0.00670
O8 4 0.242936 0.662630 0.685753 11.00000 0.02067 0.02132 =
0.02418 -0.01080 0.01348 -0.00280
O9 4 0.392647 0.752962 0.803363 11.00000 0.01972 0.01847 =
0.02251 -0.00636 0.01198 -0.00169
O15 4 -0.018003 0.614924 0.563874 11.00000 0.02755 0.01774 =
0.01640 -0.00697 0.00733 -0.00345
O14 4 -0.207529 0.675549 0.479495 11.00000 0.02244 0.03124 =
0.01528 -0.00011 0.00763 -0.00584
PART 1
O17 4 0.212566 0.669782 0.286971 21.00000 0.06150 0.10579 =
0.07633 0.06767 0.04339 0.04151
H17D 2 0.289457 0.679824 0.331547 21.00000 -1.50000
H17E 2 0.180572 0.703518 0.229703 21.00000 -1.50000
PART 2
O17A 4 0.210210 0.696530 0.379006 -21.00000 0.04698 0.09356 =
0.04780 0.01646 0.02681 -0.00237
H17F 2 0.269310 0.669742 0.434476 -21.00000 -1.50000
H17G 2 0.162440 0.713356 0.409368 -21.00000 -1.50000
PART 0
HKLF 4
REM jl275 in P2(1)
REM wR2 = 0.0713, GooF = S = 1.059, Restrained GooF = 1.059 for all data
REM R1 = 0.0327 for 7877 Fo > 4sig(Fo) and 0.0397 for all 8621 data
REM 570 parameters refined using 7 restraints
END
WGHT 0.0296 1.4211
REM Highest difference peak 0.426, deepest hole -0.341, 1-sigma level 0.070
Q1 1 0.2332 0.6940 0.8047 11.00000 0.05 0.43
Q2 1 -0.3553 0.7197 0.5705 11.00000 0.05 0.34
Q3 1 -0.5536 0.7589 0.4545 11.00000 0.05 0.34
Q4 1 0.3807 0.8395 0.8418 11.00000 0.05 0.33
Q5 1 0.0407 0.7676 0.9650 11.00000 0.05 0.30
;
_shelx_res_checksum 28936
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
Cl Cl1 -0.46846(12) 0.72584(9) 0.49062(11) 0.0297(3) Uani d 1 . .
Fe Fe2 0.12283(6) 0.75827(4) 0.96279(6) 0.01283(15) Uani d 1 . .
Fe Fe4 0.08443(6) 0.69044(4) 0.70471(6) 0.01401(15) Uani d 1 . .
Fe Fe1 -0.25727(6) 0.71218(4) 0.60363(6) 0.01778(16) Uani d 1 . .
Fe Fe3 0.28619(6) 0.84403(4) 0.83141(6) 0.01368(15) Uani d 1 . .
C C1 -0.1641(4) 0.7441(3) 0.8433(4) 0.0134(10) Uani d 1 . .
C C2 -0.1680(4) 0.7585(3) 0.9578(4) 0.0132(9) Uani d 1 . .
C C3 -0.2869(5) 0.7669(3) 0.9550(5) 0.0205(11) Uani d 1 . .
H H3 -0.358389 0.767725 0.881605 0.025 Uiso calc 1 . .
C C4 -0.3023(5) 0.7740(4) 1.0561(5) 0.0254(12) Uani d 1 . .
H H4 -0.383326 0.780059 1.053180 0.031 Uiso calc 1 . .
C C5 -0.1969(5) 0.7722(3) 1.1630(5) 0.0245(12) Uani d 1 . .
H H5 -0.206497 0.775901 1.233706 0.029 Uiso calc 1 . .
C C6 -0.0793(5) 0.7651(3) 1.1678(4) 0.0195(11) Uani d 1 . .
H H6 -0.008649 0.764313 1.241787 0.023 Uiso calc 1 . .
C C7 -0.0619(5) 0.7589(3) 1.0642(4) 0.0155(9) Uani d 1 . .
C C16 0.1488(5) 0.5709(3) 0.9094(4) 0.0188(11) Uani d 1 . .
C C17 0.1697(6) 0.4792(4) 0.9525(5) 0.0346(14) Uani d 1 . .
H H17A 0.187704 0.477933 1.035774 0.052 Uiso calc 1 . .
H H17B 0.240496 0.454736 0.942055 0.052 Uiso calc 1 . .
H H17C 0.094403 0.445083 0.907825 0.052 Uiso calc 1 . .
C C10 0.3908(5) 0.8117(3) 1.0937(4) 0.0198(11) Uani d 1 . .
C C11 0.5042(5) 0.8197(4) 1.2090(5) 0.0342(15) Uani d 1 . .
H H11A 0.575040 0.840336 1.195386 0.051 Uiso calc 1 . .
H H11B 0.524424 0.763221 1.247435 0.051 Uiso calc 1 . .
H H11C 0.486972 0.860736 1.259151 0.051 Uiso calc 1 . .
C C8 0.1256(5) 0.9514(3) 0.9086(4) 0.0171(10) Uani d 1 . .
C C9 0.0811(6) 1.0401(3) 0.9203(5) 0.0294(13) Uani d 1 . .
H H9A -0.005582 1.037004 0.910108 0.044 Uiso calc 1 . .
H H9B 0.085787 1.078003 0.860182 0.044 Uiso calc 1 . .
H H9C 0.134156 1.063301 0.998078 0.044 Uiso calc 1 . .
C C14 0.1095(4) 0.8432(3) 0.5730(4) 0.0168(10) Uani d 1 . .
C C15 0.0728(5) 0.8871(4) 0.4569(4) 0.0276(13) Uani d 1 . .
H H15A -0.001668 0.859109 0.397687 0.041 Uiso calc 1 . .
H H15B 0.141664 0.882858 0.433746 0.041 Uiso calc 1 . .
H H15C 0.054627 0.947974 0.463693 0.041 Uiso calc 1 . .
C C12 0.3554(5) 0.6848(3) 0.7421(4) 0.0198(10) Uani d 1 . .
C C13 0.4548(5) 0.6284(4) 0.7343(5) 0.0305(13) Uani d 1 . .
H H13A 0.502815 0.661681 0.701670 0.046 Uiso calc 1 . .
H H13B 0.415516 0.578984 0.683336 0.046 Uiso calc 1 . .
H H13C 0.510937 0.607745 0.812649 0.046 Uiso calc 1 . .
C C18 -0.1213(5) 0.6292(3) 0.4774(4) 0.0192(11) Uani d 1 . .
C C19 -0.1451(6) 0.5866(4) 0.3639(4) 0.0327(14) Uani d 1 . .
H H19A -0.202946 0.538237 0.350530 0.049 Uiso calc 1 . .
H H19B -0.066066 0.565132 0.366613 0.049 Uiso calc 1 . .
H H19C -0.181915 0.628372 0.299934 0.049 Uiso calc 1 . .
C C30 0.4475(5) 1.0113(4) 0.8995(5) 0.0286(13) Uani d 1 . .
H H30 0.412411 1.015750 0.954165 0.034 Uiso calc 1 . .
C C31 0.5223(5) 1.0776(4) 0.8928(5) 0.0348(14) Uani d 1 . .
H H31 0.537259 1.126859 0.941708 0.042 Uiso calc 1 . .
C C32 0.5751(6) 1.0719(4) 0.8145(5) 0.0385(16) Uani d 1 . .
H H32 0.625285 1.117159 0.807069 0.046 Uiso calc 1 . .
C C33 0.5522(5) 0.9987(4) 0.7481(5) 0.0323(14) Uani d 1 . .
H H33 0.589537 0.991713 0.695426 0.039 Uiso calc 1 . .
C C34 0.4756(5) 0.9350(4) 0.7568(4) 0.0247(12) Uani d 1 . .
H H34 0.459736 0.885358 0.708364 0.030 Uiso calc 1 . .
C C20 -0.1920(5) 0.5370(3) 0.7353(4) 0.0241(12) Uani d 1 . .
H H20 -0.125234 0.570544 0.789816 0.029 Uiso calc 1 . .
C C21 -0.2018(5) 0.4517(4) 0.7622(5) 0.0286(13) Uani d 1 . .
H H21 -0.143450 0.427567 0.833943 0.034 Uiso calc 1 . .
C C22 -0.2970(5) 0.4025(4) 0.6837(5) 0.0291(13) Uani d 1 . .
H H22 -0.305480 0.343694 0.699843 0.035 Uiso calc 1 . .
C C23 -0.3809(6) 0.4403(4) 0.5798(5) 0.0368(15) Uani d 1 . .
H H23 -0.447467 0.407585 0.523709 0.044 Uiso calc 1 . .
C C24 -0.3659(5) 0.5263(4) 0.5595(5) 0.0302(13) Uani d 1 . .
H H24 -0.423884 0.552129 0.488893 0.036 Uiso calc 1 . .
C C25 -0.2080(8) 0.9070(4) 0.6453(6) 0.051(2) Uani d 1 . .
H H25 -0.203735 0.891707 0.719715 0.062 Uiso calc 1 . .
C C26 -0.1904(9) 0.9928(5) 0.6251(7) 0.073(3) Uani d 1 . .
H H26 -0.175730 1.035107 0.683979 0.088 Uiso calc 1 . .
C C27 -0.1947(8) 1.0154(6) 0.5189(8) 0.067(3) Uani d 1 . .
H H27 -0.181755 1.073511 0.502907 0.080 Uiso calc 1 . .
C C28 -0.2185(6) 0.9516(6) 0.4351(7) 0.052(2) Uani d 1 . .
H H28 -0.223206 0.965351 0.360092 0.063 Uiso calc 1 . .
C C29 -0.2350(6) 0.8685(4) 0.4624(5) 0.0359(15) Uani d 1 . .
H H29 -0.250573 0.825214 0.404569 0.043 Uiso calc 1 . .
N N1 -0.0574(4) 0.7339(2) 0.8375(3) 0.0140(8) Uani d 1 . .
N N4 0.4229(4) 0.9407(3) 0.8313(4) 0.0196(9) Uani d 1 . .
N N2 -0.2723(4) 0.5746(3) 0.6361(4) 0.0206(9) Uani d 1 . .
N N3 -0.2304(4) 0.8448(3) 0.5661(4) 0.0254(10) Uani d 1 . .
O O1 -0.0757(3) 0.7135(2) 0.7220(2) 0.0147(7) Uani d 1 . .
O O2 -0.2688(3) 0.7401(2) 0.7496(3) 0.0182(8) Uani d 1 . .
O O3 0.0537(3) 0.7516(2) 1.0747(3) 0.0164(7) Uani d 1 . .
O O16 0.1694(3) 0.7641(2) 0.8334(3) 0.0143(7) Uani d 1 . .
O O12 0.1617(3) 0.6289(2) 0.9829(3) 0.0205(8) Uani d 1 . .
O O13 0.1159(3) 0.5825(2) 0.8016(3) 0.0208(8) Uani d 1 . .
O O6 0.2944(3) 0.7771(2) 1.0935(3) 0.0216(8) Uani d 1 . .
O O7 0.4011(3) 0.8406(2) 1.0054(3) 0.0204(7) Uani d 1 . .
O O4 0.0908(3) 0.8899(2) 0.9526(3) 0.0191(8) Uani d 1 . .
O O5 0.1963(3) 0.9458(2) 0.8581(3) 0.0196(7) Uani d 1 . .
O O10 0.0420(3) 0.7825(2) 0.5788(3) 0.0178(7) Uani d 1 . .
O O11 0.2077(3) 0.8700(2) 0.6584(3) 0.0182(8) Uani d 1 . .
O O8 0.2429(3) 0.6626(2) 0.6858(3) 0.0207(8) Uani d 1 . .
O O9 0.3926(3) 0.7530(2) 0.8034(3) 0.0192(7) Uani d 1 . .
O O15 -0.0180(3) 0.6149(2) 0.5639(3) 0.0213(8) Uani d 1 . .
O O14 -0.2075(3) 0.6755(2) 0.4795(3) 0.0232(8) Uani d 1 . .
O O17 0.2126(7) 0.6698(6) 0.2870(8) 0.076(4) Uani d 0.715(13) A 1
H H17D 0.289(5) 0.680(9) 0.332(10) 0.115 Uiso d 0.715(13) A 1
H H17E 0.181(10) 0.704(7) 0.230(8) 0.115 Uiso d 0.715(13) A 1
O O17A 0.2102(17) 0.6965(16) 0.3790(16) 0.061(7) Uani d 0.285(13) A 2
H H17F 0.269(19) 0.670(18) 0.434(16) 0.091 Uiso d 0.285(13) A 2
H H17G 0.16(2) 0.71(2) 0.41(2) 0.091 Uiso d 0.285(13) A 2
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
Cl1 0.0217(6) 0.0401(8) 0.0221(6) -0.0020(6) 0.0044(5) 0.0074(6)
Fe2 0.0166(3) 0.0122(3) 0.0120(3) -0.0007(3) 0.0084(3) -0.0021(3)
Fe4 0.0166(3) 0.0132(3) 0.0144(3) -0.0023(3) 0.0087(3) -0.0046(3)
Fe1 0.0165(3) 0.0243(4) 0.0122(3) -0.0019(3) 0.0058(3) 0.0018(3)
Fe3 0.0163(3) 0.0135(3) 0.0128(3) -0.0024(3) 0.0078(3) -0.0021(3)
C1 0.017(2) 0.010(2) 0.016(2) 0.0008(19) 0.009(2) 0.0005(17)
C2 0.021(2) 0.008(2) 0.015(2) 0.000(2) 0.012(2) 0.0008(19)
C3 0.021(3) 0.017(3) 0.028(3) -0.004(2) 0.015(2) -0.005(2)
C4 0.024(3) 0.029(3) 0.033(3) -0.006(2) 0.021(3) -0.011(2)
C5 0.034(3) 0.024(3) 0.024(3) -0.002(2) 0.020(3) -0.004(2)
C6 0.031(3) 0.017(3) 0.015(2) -0.005(2) 0.015(2) -0.001(2)
C7 0.026(3) 0.006(2) 0.019(2) 0.001(2) 0.014(2) -0.0007(19)
C16 0.017(3) 0.015(3) 0.024(3) 0.000(2) 0.009(2) -0.002(2)
C17 0.054(4) 0.018(3) 0.028(3) 0.005(3) 0.013(3) 0.002(2)
C10 0.020(3) 0.023(3) 0.021(3) 0.007(2) 0.012(2) 0.000(2)
C11 0.022(3) 0.066(5) 0.017(3) -0.001(3) 0.010(2) -0.002(3)
C8 0.021(3) 0.015(2) 0.014(2) 0.001(2) 0.006(2) -0.0025(19)
C9 0.042(3) 0.015(3) 0.038(3) 0.006(3) 0.024(3) 0.001(2)
C14 0.021(3) 0.019(2) 0.017(2) -0.002(2) 0.014(2) -0.002(2)
C15 0.031(3) 0.037(3) 0.012(3) -0.012(3) 0.007(2) 0.001(2)
C12 0.021(3) 0.022(3) 0.020(2) -0.003(2) 0.012(2) -0.004(2)
C13 0.028(3) 0.025(3) 0.045(4) -0.001(2) 0.022(3) -0.010(3)
C18 0.027(3) 0.015(3) 0.016(3) -0.009(2) 0.009(2) -0.001(2)
C19 0.052(4) 0.026(3) 0.015(3) 0.006(3) 0.009(3) -0.005(2)
C30 0.029(3) 0.027(3) 0.029(3) -0.009(2) 0.012(3) -0.007(2)
C31 0.031(3) 0.024(3) 0.041(4) -0.013(3) 0.007(3) -0.004(3)
C32 0.030(3) 0.042(4) 0.033(3) -0.016(3) 0.003(3) 0.007(3)
C33 0.026(3) 0.044(4) 0.022(3) -0.011(3) 0.005(3) 0.007(3)
C34 0.025(3) 0.032(3) 0.018(3) -0.005(2) 0.010(2) 0.005(2)
C20 0.031(3) 0.023(3) 0.016(3) -0.004(2) 0.008(2) 0.001(2)
C21 0.036(3) 0.028(3) 0.024(3) -0.003(3) 0.015(3) 0.006(2)
C22 0.038(3) 0.024(3) 0.029(3) -0.004(3) 0.018(3) 0.002(2)
C23 0.040(4) 0.029(3) 0.035(3) -0.015(3) 0.010(3) -0.004(3)
C24 0.031(3) 0.031(3) 0.020(3) -0.010(3) 0.003(3) -0.003(2)
C25 0.079(5) 0.038(4) 0.026(3) -0.016(4) 0.011(4) 0.014(3)
C26 0.101(7) 0.043(5) 0.046(5) -0.031(5) 0.004(5) 0.013(4)
C27 0.060(5) 0.060(5) 0.066(5) -0.013(4) 0.013(4) 0.041(5)
C28 0.034(4) 0.080(6) 0.051(4) 0.021(4) 0.026(3) 0.047(4)
C29 0.036(3) 0.045(4) 0.033(3) 0.018(3) 0.021(3) 0.023(3)
N1 0.018(2) 0.015(2) 0.0102(18) -0.0002(16) 0.0081(16) -0.0008(15)
N4 0.017(2) 0.022(2) 0.017(2) -0.0036(18) 0.0053(18) -0.0004(18)
N2 0.024(2) 0.024(2) 0.014(2) -0.0051(19) 0.0081(19) -0.0025(17)
N3 0.024(2) 0.030(3) 0.022(2) -0.001(2) 0.0095(19) 0.010(2)
O1 0.0172(16) 0.0210(18) 0.0071(14) -0.0009(14) 0.0062(13) -0.0020(13)
O2 0.0154(17) 0.024(2) 0.0163(17) -0.0009(14) 0.0078(14) 0.0014(14)
O3 0.0202(17) 0.0175(17) 0.0138(16) 0.0008(15) 0.0097(14) -0.0008(14)
O16 0.0166(17) 0.0129(17) 0.0150(16) 0.0017(14) 0.0083(14) 0.0001(14)
O12 0.027(2) 0.0153(18) 0.0218(19) 0.0031(15) 0.0130(16) 0.0024(15)
O13 0.027(2) 0.0151(18) 0.0211(19) -0.0010(15) 0.0110(16) -0.0016(14)
O6 0.0217(19) 0.028(2) 0.0166(18) -0.0034(16) 0.0097(16) -0.0021(15)
O7 0.0196(18) 0.0269(19) 0.0148(17) -0.0044(16) 0.0075(14) -0.0033(15)
O4 0.029(2) 0.0138(18) 0.0187(18) -0.0010(15) 0.0140(16) -0.0011(14)
O5 0.0238(19) 0.0136(17) 0.0241(19) -0.0008(15) 0.0128(16) 0.0004(14)
O10 0.0186(18) 0.0202(18) 0.0143(17) -0.0048(14) 0.0069(15) -0.0021(13)
O11 0.0226(19) 0.0199(19) 0.0113(17) -0.0067(15) 0.0066(15) -0.0037(14)
O8 0.0207(19) 0.0213(19) 0.0242(19) -0.0028(15) 0.0135(16) -0.0108(15)
O9 0.0197(17) 0.0185(18) 0.0225(18) -0.0017(15) 0.0120(15) -0.0064(15)
O15 0.028(2) 0.0177(19) 0.0164(18) -0.0035(15) 0.0073(16) -0.0070(14)
O14 0.0224(19) 0.031(2) 0.0153(17) -0.0058(17) 0.0076(15) -0.0001(15)
O17 0.062(5) 0.106(8) 0.076(7) 0.042(5) 0.043(5) 0.068(6)
O17A 0.047(11) 0.094(16) 0.048(12) -0.002(11) 0.027(9) 0.016(11)
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
O3 Fe2 O16 . . 172.17(14) y
O3 Fe2 O6 . . 90.17(14) y
O16 Fe2 O6 . . 97.63(13) y
O3 Fe2 O12 . . 90.00(14) y
O16 Fe2 O12 . . 91.14(14) y
O6 Fe2 O12 . . 86.91(14) y
O3 Fe2 O4 . . 88.54(14) y
O16 Fe2 O4 . . 90.71(13) y
O6 Fe2 O4 . . 90.10(14) y
O12 Fe2 O4 . . 176.67(15) y
O3 Fe2 N1 . . 85.84(14) y
O16 Fe2 N1 . . 86.39(14) y
O6 Fe2 N1 . . 175.53(15) y
O12 Fe2 N1 . . 91.08(15) y
O4 Fe2 N1 . . 91.80(15) y
O16 Fe4 O13 . . 95.04(14) y
O16 Fe4 O1 . . 88.71(13) y
O13 Fe4 O1 . . 91.05(14) y
O16 Fe4 O10 . . 96.37(13) y
O13 Fe4 O10 . . 168.28(14) y
O1 Fe4 O10 . . 91.88(13) y
O16 Fe4 O8 . . 93.00(13) y
O13 Fe4 O8 . . 87.50(14) y
O1 Fe4 O8 . . 177.85(14) y
O10 Fe4 O8 . . 89.23(14) y
O16 Fe4 O15 . . 176.24(14) y
O13 Fe4 O15 . . 86.51(14) y
O1 Fe4 O15 . . 87.84(14) y
O10 Fe4 O15 . . 82.26(13) y
O8 Fe4 O15 . . 90.48(14) y
O2 Fe1 O14 . . 167.24(14) y
O2 Fe1 O1 . . 77.46(12) y
O14 Fe1 O1 . . 90.32(13) y
O2 Fe1 N3 . . 94.22(15) y
O14 Fe1 N3 . . 88.66(16) y
O1 Fe1 N3 . . 86.72(15) y
O2 Fe1 N2 . . 89.67(15) y
O14 Fe1 N2 . . 86.85(16) y
O1 Fe1 N2 . . 90.99(15) y
N3 Fe1 N2 . . 174.96(17) y
O2 Fe1 Cl1 . . 93.87(10) y
O14 Fe1 Cl1 . . 98.56(11) y
O1 Fe1 Cl1 . . 170.45(10) y
N3 Fe1 Cl1 . . 89.97(12) y
N2 Fe1 Cl1 . . 92.98(12) y
O16 Fe3 O5 . . 93.99(14) y
O16 Fe3 O11 . . 98.53(13) y
O5 Fe3 O11 . . 89.69(14) y
O16 Fe3 O9 . . 93.46(14) y
O5 Fe3 O9 . . 172.54(14) y
O11 Fe3 O9 . . 88.91(14) y
O16 Fe3 O7 . . 97.10(14) y
O5 Fe3 O7 . . 89.76(14) y
O11 Fe3 O7 . . 164.36(14) y
O9 Fe3 O7 . . 89.61(14) y
O16 Fe3 N4 . . 178.69(15) y
O5 Fe3 N4 . . 84.80(15) y
O11 Fe3 N4 . . 81.96(14) y
O9 Fe3 N4 . . 87.76(15) y
O7 Fe3 N4 . . 82.43(15) y
O2 C1 N1 . . 120.8(4) ?
O2 C1 C2 . . 118.6(4) ?
N1 C1 C2 . . 120.6(4) ?
C7 C2 C3 . . 120.3(4) ?
C7 C2 C1 . . 123.3(4) ?
C3 C2 C1 . . 116.2(4) ?
C4 C3 C2 . . 121.3(5) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C3 C4 C5 . . 118.8(5) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
C6 C5 C4 . . 120.9(5) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C7 . . 120.9(5) ?
C5 C6 H6 . . 119.5 ?
C7 C6 H6 . . 119.5 ?
O3 C7 C2 . . 124.2(4) ?
O3 C7 C6 . . 118.0(4) ?
C2 C7 C6 . . 117.7(4) ?
O12 C16 O13 . . 125.6(4) ?
O12 C16 C17 . . 117.4(5) ?
O13 C16 C17 . . 117.0(4) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O7 C10 O6 . . 125.7(5) ?
O7 C10 C11 . . 116.3(5) ?
O6 C10 C11 . . 117.9(5) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O5 C8 O4 . . 126.0(4) ?
O5 C8 C9 . . 116.9(5) ?
O4 C8 C9 . . 117.1(4) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O10 C14 O11 . . 124.7(4) ?
O10 C14 C15 . . 118.1(4) ?
O11 C14 C15 . . 117.2(4) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O8 C12 O9 . . 125.3(5) ?
O8 C12 C13 . . 118.2(5) ?
O9 C12 C13 . . 116.5(4) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O14 C18 O15 . . 125.1(5) ?
O14 C18 C19 . . 117.0(5) ?
O15 C18 C19 . . 117.9(5) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N4 C30 C31 . . 122.3(5) ?
N4 C30 H30 . . 118.9 ?
C31 C30 H30 . . 118.9 ?
C32 C31 C30 . . 119.7(6) ?
C32 C31 H31 . . 120.2 ?
C30 C31 H31 . . 120.2 ?
C33 C32 C31 . . 117.5(6) ?
C33 C32 H32 . . 121.3 ?
C31 C32 H32 . . 121.3 ?
C32 C33 C34 . . 120.6(6) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
N4 C34 C33 . . 122.1(5) ?
N4 C34 H34 . . 118.9 ?
C33 C34 H34 . . 118.9 ?
N2 C20 C21 . . 123.1(5) ?
N2 C20 H20 . . 118.5 ?
C21 C20 H20 . . 118.5 ?
C22 C21 C20 . . 119.0(5) ?
C22 C21 H21 . . 120.5 ?
C20 C21 H21 . . 120.5 ?
C21 C22 C23 . . 118.8(5) ?
C21 C22 H22 . . 120.6 ?
C23 C22 H22 . . 120.6 ?
C24 C23 C22 . . 119.0(5) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
N2 C24 C23 . . 122.3(5) ?
N2 C24 H24 . . 118.8 ?
C23 C24 H24 . . 118.8 ?
N3 C25 C26 . . 123.5(7) ?
N3 C25 H25 . . 118.2 ?
C26 C25 H25 . . 118.2 ?
C27 C26 C25 . . 118.8(8) ?
C27 C26 H26 . . 120.6 ?
C25 C26 H26 . . 120.6 ?
C26 C27 C28 . . 118.5(7) ?
C26 C27 H27 . . 120.8 ?
C28 C27 H27 . . 120.8 ?
C29 C28 C27 . . 118.9(6) ?
C29 C28 H28 . . 120.6 ?
C27 C28 H28 . . 120.6 ?
N3 C29 C28 . . 123.6(7) ?
N3 C29 H29 . . 118.2 ?
C28 C29 H29 . . 118.2 ?
C1 N1 O1 . . 111.2(4) ?
C1 N1 Fe2 . . 129.6(3) ?
O1 N1 Fe2 . . 118.6(2) ?
C34 N4 C30 . . 117.8(5) ?
C34 N4 Fe3 . . 121.4(4) ?
C30 N4 Fe3 . . 120.6(4) ?
C20 N2 C24 . . 117.8(5) ?
C20 N2 Fe1 . . 121.1(3) ?
C24 N2 Fe1 . . 121.0(4) ?
C25 N3 C29 . . 116.7(5) ?
C25 N3 Fe1 . . 121.5(4) ?
C29 N3 Fe1 . . 121.8(4) ?
N1 O1 Fe1 . . 114.1(2) ?
N1 O1 Fe4 . . 114.4(2) ?
Fe1 O1 Fe4 . . 131.50(15) ?
C1 O2 Fe1 . . 116.4(3) ?
C7 O3 Fe2 . . 132.3(3) ?
Fe3 O16 Fe4 . . 120.97(16) ?
Fe3 O16 Fe2 . . 121.56(17) ?
Fe4 O16 Fe2 . . 117.36(16) ?
C16 O12 Fe2 . . 131.3(3) ?
C16 O13 Fe4 . . 131.9(3) ?
C10 O6 Fe2 . . 131.0(3) ?
C10 O7 Fe3 . . 134.1(3) ?
C8 O4 Fe2 . . 133.5(3) ?
C8 O5 Fe3 . . 131.1(3) ?
C14 O10 Fe4 . . 128.4(3) ?
C14 O11 Fe3 . . 133.1(3) ?
C12 O8 Fe4 . . 132.8(3) ?
C12 O9 Fe3 . . 127.4(3) ?
C18 O15 Fe4 . . 130.4(3) ?
C18 O14 Fe1 . . 134.5(3) ?
H17D O17 H17E . . 114(7) ?
H17F O17A H17G . . 104(7) ?
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
Cl1 Fe1 . 2.2963(14) y
Fe2 O3 . 1.918(3) y
Fe2 O16 . 1.940(3) y
Fe2 O6 . 2.015(4) y
Fe2 O12 . 2.050(3) y
Fe2 O4 . 2.070(3) y
Fe2 N1 . 2.075(4) y
Fe4 O16 . 1.886(3) y
Fe4 O13 . 2.011(3) y
Fe4 O1 . 2.033(3) y
Fe4 O10 . 2.035(3) y
Fe4 O8 . 2.039(3) y
Fe4 O15 . 2.039(3) y
Fe1 O2 . 1.957(3) y
Fe1 O14 . 1.982(3) y
Fe1 O1 . 2.025(3) y
Fe1 N3 . 2.165(5) y
Fe1 N2 . 2.194(4) y
Fe3 O16 . 1.866(3) y
Fe3 O5 . 2.012(3) y
Fe3 O11 . 2.016(3) y
Fe3 O9 . 2.023(3) y
Fe3 O7 . 2.030(3) y
Fe3 N4 . 2.206(4) y
C1 O2 . 1.297(6) ?
C1 N1 . 1.306(6) ?
C1 C2 . 1.485(6) ?
C2 C7 . 1.392(7) ?
C2 C3 . 1.400(6) ?
C3 C4 . 1.370(7) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.392(8) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.372(7) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.414(6) ?
C6 H6 . 0.9500 ?
C7 O3 . 1.322(6) ?
C16 O12 . 1.254(6) ?
C16 O13 . 1.260(6) ?
C16 C17 . 1.505(7) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C10 O7 . 1.257(6) ?
C10 O6 . 1.260(6) ?
C10 C11 . 1.504(8) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C8 O5 . 1.255(6) ?
C8 O4 . 1.259(6) ?
C8 C9 . 1.502(7) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C14 O10 . 1.256(6) ?
C14 O11 . 1.269(6) ?
C14 C15 . 1.503(7) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C12 O8 . 1.259(6) ?
C12 O9 . 1.272(6) ?
C12 C13 . 1.504(7) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C18 O14 . 1.258(6) ?
C18 O15 . 1.262(6) ?
C18 C19 . 1.493(7) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C30 N4 . 1.346(7) ?
C30 C31 . 1.383(8) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.382(9) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.369(9) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.378(8) ?
C33 H33 . 0.9500 ?
C34 N4 . 1.338(6) ?
C34 H34 . 0.9500 ?
C20 N2 . 1.338(7) ?
C20 C21 . 1.383(8) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.369(8) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.390(8) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.383(8) ?
C23 H23 . 0.9500 ?
C24 N2 . 1.343(7) ?
C24 H24 . 0.9500 ?
C25 N3 . 1.332(8) ?
C25 C26 . 1.388(9) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.367(11) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.387(12) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.370(10) ?
C28 H28 . 0.9500 ?
C29 N3 . 1.339(7) ?
C29 H29 . 0.9500 ?
N1 O1 . 1.416(4) ?
O17 H17D . 0.85(3) ?
O17 H17E . 0.84(3) ?
O17A H17F . 0.86(3) ?
O17A H17G . 0.85(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6 O17A 1_556 0.95 2.64 3.486(19) 148.5 yes
C15 H15C O15 2_556 0.98 2.62 3.581(7) 165.7 yes
C19 H19A O11 2_546 0.98 2.61 3.424(7) 140.5 yes
C20 H20 N1 . 0.95 2.65 3.429(7) 139.9 yes
C20 H20 O1 . 0.95 2.53 3.100(6) 118.3 yes
C21 H21 O4 2_547 0.95 2.56 3.403(6) 147.5 yes
C23 H23 Cl1 2_446 0.95 2.97 3.697(6) 134.6 yes
C24 H24 Cl1 . 0.95 2.75 3.301(6) 118.0 yes
C25 H25 O2 . 0.95 2.55 3.126(7) 119.0 yes
C26 H26 O17 2_556 0.95 2.20 3.014(12) 143.6 yes
C26 H26 O17A 2_556 0.95 2.60 3.17(3) 118.1 yes
C29 H29 O14 . 0.95 2.48 3.007(7) 115.3 yes
O17 H17D Cl1 1_655 0.85(3) 2.80(3) 3.647(9) 174(15) yes
O17 H17E O3 1_554 0.84(3) 2.03(5) 2.830(8) 159(12) yes