#------------------------------------------------------------------------------
#$Date: 2024-07-09 05:02:26 +0300 (Tue, 09 Jul 2024) $
#$Revision: 293324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312540.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_2312540
loop_
_publ_author_name
'Klein-Hessling, Christian'
'Blockhaus, Tobias'
'Sünkel, Karlheinz'
_publ_section_title
;
Synthesis, spectroscopic and crystallographic characterization of various
cymantrenyl thioethers
[Mn{C5HxBry(SMe)z}(PPh3)(CO)2].
;
_journal_coeditor_code QF3063
_journal_issue 8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S205322962400603X
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac
'[Mn (C6 H6 S Br) (C18 H15 P) (C O)2], 0.75C6 H12'
_chemical_formula_moiety '2(C26 H21 Br Mn O2 P S), 0.75(C6 H12)'
_chemical_formula_sum 'C56.5 H51 Br2 Mn2 O4 P2 S2'
_chemical_formula_weight 1189.73
_chemical_name_systematic
'Dicarbonyl[\h^5^-1-bromo-2-(methylsulfanyl)cyclopentadienyl](triphenylphosphane-\kP)manganese cyclohexane 0.75-solvate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 87.692(2)
_cell_angle_beta 82.138(2)
_cell_angle_gamma 62.507(2)
_cell_formula_units_Z 1
_cell_length_a 10.3309(5)
_cell_length_b 10.7727(5)
_cell_length_c 13.0821(6)
_cell_measurement_reflns_used 9912
_cell_measurement_temperature 108
_cell_measurement_theta_max 28.2881
_cell_measurement_theta_min 2.5614
_cell_volume 1278.93(11)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_publication_material
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 108(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker D8 VENTURE'
_diffrn_measurement_method 'mix of omega and phi scans'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0299
_diffrn_reflns_av_unetI/netI 0.0328
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 21220
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.309
_diffrn_reflns_theta_min 2.900
_diffrn_source 'rotating anode generator'
_exptl_absorpt_coefficient_mu 2.247
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.6912
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS2016; Krause et al., 2015)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.545
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 604
_exptl_crystal_size_max 0.050
_exptl_crystal_size_mid 0.030
_exptl_crystal_size_min 0.020
_refine_diff_density_max 5.858
_refine_diff_density_min -1.710
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.031
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 328
_refine_ls_number_reflns 6351
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.031
_refine_ls_R_factor_all 0.0765
_refine_ls_R_factor_gt 0.0662
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+9.2055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1635
_refine_ls_wR_factor_ref 0.1701
_reflns_number_gt 5421
_reflns_number_total 6351
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file qf3063.cif
_cod_data_source_block comp_2
_cod_original_formula_sum 'C56.50 H51 Br2 Mn2 O4 P2 S2'
_cod_database_code 2312540
_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 0.896
_shelx_estimated_absorpt_t_max 0.956
_shelx_hkl_file
;
-1 0 0 0.27 0.46
-1 0 0 0.04 0.40
1 0 0 -0.27 0.34
-2 0 0 2394.60 64.94
-3 0 0 1036.38 29.66
-3 0 0 1016.70 28.61
-3 0 0 1086.75 29.97
3 0 0 1056.68 29.55
3 0 0 1003.26 28.61
3 0 0 1021.02 29.90
-4 0 0 408.00 14.11
-4 0 0 445.92 14.12
4 0 0 435.59 14.55
4 0 0 400.33 13.68
4 0 0 411.74 12.62
-5 0 0 34.86 4.37
-5 0 0 30.61 2.77
-5 0 0 33.22 4.82
5 0 0 21.71 3.55
5 0 0 33.02 3.36
5 0 0 27.22 3.97
-6 0 0 620.80 21.43
-6 0 0 608.56 21.16
6 0 0 660.98 19.16
6 0 0 680.67 22.34
6 0 0 609.80 20.82
6 0 0 650.13 19.17
-7 0 0 239.16 16.57
7 0 0 289.79 9.92
7 0 0 283.82 13.13
7 0 0 282.19 9.92
-8 0 0 -2.95 4.15
8 0 0 6.12 5.25
8 0 0 4.49 2.33
8 0 0 5.60 2.65
-9 0 0 9.42 5.78
9 0 0 12.64 2.87
9 0 0 9.69 2.82
9 0 0 6.85 6.27
-10 0 0 338.10 17.31
10 0 0 340.84 18.69
10 0 0 342.72 11.79
10 0 0 337.16 11.79
-11 0 0 245.24 15.84
11 0 0 240.27 8.92
11 0 0 246.58 16.46
-12 0 0 0.24 6.41
12 0 0 1.13 8.31
11 -1 0 110.22 6.03
11 -1 0 93.71 12.41
-11 1 0 109.13 11.72
10 -1 0 28.84 4.18
10 -1 0 29.98 3.91
-10 1 0 34.59 7.55
9 -1 0 75.40 5.47
9 -1 0 81.96 10.25
9 -1 0 73.88 5.42
-9 1 0 89.64 9.50
8 -1 0 242.63 9.57
8 -1 0 250.72 14.22
8 -1 0 231.37 9.37
-8 1 0 230.52 12.49
7 -1 0 4.39 2.56
7 -1 0 2.94 4.76
7 -1 0 7.58 2.65
6 -1 0 97.13 6.30
6 -1 0 117.03 7.94
6 -1 0 111.09 5.44
6 -1 0 122.67 5.92
-6 1 0 114.55 7.52
5 -1 0 70.11 5.20
5 -1 0 71.42 5.92
5 -1 0 75.84 4.49
5 -1 0 74.22 4.19
-5 1 0 78.81 5.74
-5 1 0 71.46 5.48
4 -1 0 28.09 3.96
4 -1 0 31.57 2.99
4 -1 0 24.62 3.17
4 -1 0 27.59 2.74
-4 1 0 35.45 3.70
-4 1 0 39.42 4.36
3 -1 0 369.87 11.30
3 -1 0 364.62 12.55
3 -1 0 367.48 11.77
3 -1 0 369.01 11.36
-3 1 0 347.84 11.73
-3 1 0 374.63 12.52
2 -1 0 2240.47 59.72
2 -1 0 2118.90 59.79
2 -1 0 2151.16 58.99
2 -1 0 2130.13 59.04
-2 1 0 2137.59 59.74
-2 1 0 2281.58 59.29
1 -1 0 107.93 3.55
1 -1 0 103.88 3.69
1 -1 0 107.16 4.15
-1 1 0 101.18 3.72
-1 1 0 102.89 4.11
-1 1 0 96.29 3.52
-1 -1 0 0.22 0.29
1 1 0 -0.05 0.34
-2 -1 0 8.49 1.48
-2 -1 0 4.65 1.44
-2 -1 0 5.83 0.99
2 1 0 6.85 1.05
2 1 0 7.14 1.59
2 1 0 7.91 1.51
-3 -1 0 41.40 2.24
-3 -1 0 47.43 3.43
-3 -1 0 43.51 3.17
3 1 0 42.63 3.17
3 1 0 40.56 2.27
3 1 0 44.37 3.03
-4 -1 0 397.24 13.64
-4 -1 0 404.56 13.77
-4 -1 0 427.87 12.29
4 1 0 410.49 12.25
4 1 0 410.24 13.92
4 1 0 412.49 13.49
-5 -1 0 851.35 25.01
-5 -1 0 761.96 24.73
-5 -1 0 814.19 22.96
5 1 0 791.60 24.54
5 1 0 791.77 22.90
5 1 0 804.56 25.12
-6 -1 0 30.36 2.88
-6 -1 0 34.39 4.64
-6 -1 0 23.35 3.86
6 1 0 29.49 2.85
6 1 0 34.02 4.55
6 1 0 30.12 4.73
-7 -1 0 455.40 14.39
-7 -1 0 475.68 17.66
7 1 0 451.83 14.34
7 1 0 449.48 19.18
-8 -1 0 1.44 4.10
8 1 0 -2.16 3.98
8 1 0 0.81 2.22
-9 -1 0 38.48 7.20
9 1 0 33.61 3.61
9 1 0 34.37 7.17
9 1 0 31.32 3.45
-10 -1 0 9.63 5.84
10 1 0 4.22 2.52
10 1 0 0.98 2.58
10 1 0 6.63 6.62
11 1 0 3.61 2.50
11 1 0 5.06 7.51
11 1 0 1.80 2.36
-12 -1 0 34.43 9.09
12 1 0 49.72 11.18
11 -2 0 6.28 8.48
-11 2 0 -3.08 6.59
10 -2 0 82.88 11.29
10 -2 0 75.33 6.14
-10 2 0 82.74 9.70
9 -2 0 226.02 15.59
9 -2 0 202.56 12.32
9 -2 0 201.09 9.60
-9 2 0 217.05 13.08
8 -2 0 552.13 18.15
8 -2 0 554.39 22.56
8 -2 0 531.22 17.89
-8 2 0 529.49 20.64
7 -2 0 85.19 8.66
7 -2 0 74.59 5.25
7 -2 0 70.07 5.81
-7 2 0 81.32 7.74
6 -2 0 271.35 10.39
6 -2 0 276.73 10.15
6 -2 0 246.72 10.95
6 -2 0 248.67 12.46
-6 2 0 272.23 11.76
5 -2 0 150.14 6.93
5 -2 0 147.13 6.62
5 -2 0 131.86 7.02
5 -2 0 161.06 8.69
-5 2 0 139.62 8.48
-5 2 0 145.32 7.53
4 -2 0 340.94 12.09
4 -2 0 364.50 11.81
4 -2 0 328.28 13.37
4 -2 0 361.46 12.04
-4 2 0 360.73 14.11
-4 2 0 347.14 12.24
3 -2 0 690.50 20.31
3 -2 0 698.29 20.26
3 -2 0 673.87 20.40
3 -2 0 712.58 21.63
-3 2 0 676.95 20.35
-3 2 0 643.90 21.18
2 -2 0 1463.75 40.45
2 -2 0 1396.67 39.51
2 -2 0 1376.55 39.11
-2 2 0 1430.03 39.61
-2 2 0 1373.75 40.21
-2 2 0 1477.67 39.22
1 -2 0 1487.56 40.71
1 -2 0 1508.90 41.16
1 -2 0 1423.74 39.80
-1 2 0 1361.42 40.94
-1 2 0 1532.17 40.83
-1 2 0 1521.21 39.86
0 -2 0 1453.04 39.94
0 2 0 1439.83 39.80
-1 -2 0 3776.98 116.63
1 2 0 3747.55 116.26
-2 -2 0 8935.66 251.99
2 2 0 8361.63 250.15
-3 -2 0 402.71 12.03
-3 -2 0 380.32 12.36
-3 -2 0 391.76 12.25
3 2 0 383.17 12.07
3 2 0 365.72 11.53
3 2 0 375.01 12.28
-4 -2 0 779.77 22.30
-4 -2 0 791.64 23.60
-4 -2 0 756.24 23.53
4 2 0 809.42 23.72
4 2 0 813.23 23.46
4 2 0 754.67 22.34
-5 -2 0 956.47 26.65
-5 -2 0 782.41 24.35
-5 -2 0 896.55 26.52
5 2 0 843.33 26.00
5 2 0 825.31 26.33
-6 -2 0 595.05 19.81
-6 -2 0 584.86 17.38
-6 -2 0 576.03 19.63
6 2 0 595.59 20.04
6 2 0 575.34 17.41
6 2 0 558.22 19.16
-7 -2 0 2089.33 62.43
-7 -2 0 2164.76 59.64
7 2 0 2227.93 59.69
7 2 0 2165.35 62.84
-8 -2 0 501.56 15.65
-8 -2 0 503.40 19.30
8 2 0 487.68 19.25
8 2 0 493.76 15.66
-9 -2 0 6.90 2.53
-9 -2 0 2.06 4.83
9 2 0 7.40 2.64
9 2 0 3.20 4.74
-10 -2 0 250.81 14.64
10 2 0 239.79 14.36
10 2 0 228.19 8.84
10 2 0 221.85 8.68
-11 -2 0 3.43 6.33
11 2 0 4.64 2.44
11 2 0 4.79 8.08
11 2 0 3.68 2.48
-12 -2 0 85.59 11.47
12 2 0 73.83 11.07
10 -3 0 3.81 3.96
10 -3 0 -5.72 7.96
-10 3 0 0.92 6.09
9 -3 0 149.83 8.49
9 -3 0 123.40 13.06
9 -3 0 128.30 8.55
-9 3 0 148.06 11.41
8 -3 0 129.13 8.39
8 -3 0 144.28 12.90
8 -3 0 130.46 7.81
-8 3 0 132.86 9.88
7 -3 0 530.24 18.86
7 -3 0 579.37 19.44
7 -3 0 599.05 23.25
-7 3 0 574.19 20.78
6 -3 0 125.65 7.10
6 -3 0 143.33 7.95
6 -3 0 129.55 9.61
6 -3 0 123.80 7.44
-6 3 0 151.35 8.38
5 -3 0 165.20 7.99
5 -3 0 172.67 8.15
5 -3 0 185.84 8.06
-5 3 0 170.79 8.52
4 -3 0 7.79 3.64
4 -3 0 4.41 2.35
4 -3 0 2.29 2.24
4 -3 0 5.84 2.95
-4 3 0 6.55 2.75
-4 3 0 7.40 3.24
3 -3 0 18.05 3.99
3 -3 0 25.07 2.84
3 -3 0 28.51 3.37
3 -3 0 20.21 3.21
-3 3 0 25.54 4.06
-3 3 0 21.86 2.88
2 -3 0 671.16 20.98
2 -3 0 668.98 19.13
2 -3 0 647.54 20.14
-2 3 0 677.37 20.98
-2 3 0 662.50 19.15
-2 3 0 658.88 20.22
1 -3 0 3063.76 84.97
1 -3 0 3207.81 85.55
1 -3 0 3114.78 83.40
-1 3 0 3116.53 85.44
-1 3 0 3068.24 85.01
-1 3 0 3119.15 83.44
0 -3 0 4531.62 121.18
0 -3 0 4478.23 120.96
0 3 0 4420.49 121.15
-1 -3 0 93.63 3.17
-1 -3 0 100.00 4.58
-1 -3 0 94.39 4.69
1 3 0 97.55 4.56
1 3 0 95.11 4.49
1 3 0 91.08 3.11
-2 -3 0 93.84 4.49
-2 -3 0 94.87 4.66
-2 -3 0 97.06 3.89
-2 -3 0 96.68 4.60
2 3 0 97.38 4.46
2 3 0 90.57 3.85
-3 -3 0 374.49 11.96
-3 -3 0 388.64 11.94
-3 -3 0 372.40 12.34
3 3 0 373.36 11.94
3 3 0 365.73 11.83
3 3 0 369.98 12.36
-4 -3 0 328.43 10.72
-4 -3 0 333.86 11.47
4 3 0 334.38 11.35
4 3 0 315.02 11.57
4 3 0 329.42 10.77
-5 -3 0 2765.54 75.32
-5 -3 0 2759.21 76.87
-5 -3 0 2594.62 76.53
5 3 0 2836.67 75.44
5 3 0 2780.91 76.90
5 3 0 2809.10 76.54
-6 -3 0 1575.27 44.17
-6 -3 0 1580.70 46.35
-6 -3 0 1571.70 46.16
6 3 0 1563.70 45.87
6 3 0 1609.28 44.32
-7 -3 0 335.94 14.01
-7 -3 0 370.93 11.77
7 3 0 347.00 11.75
7 3 0 331.81 14.14
-8 -3 0 9.68 2.64
-8 -3 0 9.34 4.50
8 3 0 9.95 2.71
8 3 0 6.27 4.38
-9 -3 0 293.27 10.83
-9 -3 0 279.55 14.18
9 3 0 304.60 14.83
9 3 0 322.66 11.00
-10 -3 0 7.12 5.79
-10 -3 0 3.19 2.54
10 3 0 3.49 2.71
10 3 0 3.97 5.60
-11 -3 0 51.21 8.76
-11 -3 0 49.28 4.49
11 3 0 47.23 4.28
11 3 0 33.66 7.82
-12 -3 0 152.45 14.31
12 3 0 146.68 14.84
-13 -3 0 46.23 9.76
13 3 0 48.04 10.91
9 -4 0 84.86 12.07
-9 4 0 74.94 9.23
8 -4 0 35.39 9.44
8 -4 0 35.37 5.76
-8 4 0 37.79 6.95
7 -4 0 4.22 5.89
7 -4 0 13.20 4.55
-7 4 0 8.42 4.87
6 -4 0 654.26 24.55
6 -4 0 654.94 21.95
6 -4 0 633.19 21.53
6 -4 0 617.86 21.24
-6 4 0 679.92 22.04
5 -4 0 524.16 19.01
5 -4 0 518.16 18.36
5 -4 0 552.67 21.05
5 -4 0 552.40 18.92
-5 4 0 553.53 18.25
4 -4 0 385.31 14.11
4 -4 0 348.22 12.52
4 -4 0 361.23 16.32
-4 4 0 393.05 13.01
3 -4 0 1773.28 51.96
3 -4 0 1815.68 53.35
3 -4 0 1790.81 50.52
-3 4 0 1863.24 50.73
-3 4 0 1877.27 52.27
-3 4 0 1840.93 53.17
2 -4 0 3024.84 85.34
2 -4 0 3061.39 86.22
2 -4 0 3196.17 85.35
-2 4 0 3095.36 83.55
-2 4 0 3085.73 85.45
1 -4 0 665.17 20.90
1 -4 0 634.07 20.19
-1 4 0 632.51 17.89
-1 4 0 656.23 20.69
-1 4 0 667.52 17.95
-1 4 0 645.55 20.30
0 -4 0 32.91 3.58
0 -4 0 29.22 3.49
0 4 0 33.95 3.62
0 4 0 36.15 3.78
-1 -4 0 643.25 17.05
-1 -4 0 619.48 19.25
-1 -4 0 605.88 17.02
-1 -4 0 648.94 19.52
1 4 0 615.34 19.31
1 4 0 616.93 19.37
-2 -4 0 135.58 6.17
-2 -4 0 150.71 6.54
-2 -4 0 139.19 5.05
-2 -4 0 144.50 6.64
2 4 0 130.39 4.90
2 4 0 135.10 6.25
2 4 0 143.17 6.27
-3 -4 0 78.24 4.23
-3 -4 0 81.43 4.46
-3 -4 0 74.70 4.67
-3 -4 0 73.69 5.10
3 4 0 80.97 4.58
3 4 0 80.36 4.11
3 4 0 70.66 4.70
-4 -4 0 115.95 5.89
-4 -4 0 112.32 5.98
-4 -4 0 118.51 5.66
4 4 0 101.11 5.42
4 4 0 112.50 5.74
4 4 0 113.20 6.13
-5 -4 0 260.43 10.71
-5 -4 0 252.91 10.48
-5 -4 0 261.53 9.65
5 4 0 265.49 9.75
5 4 0 272.14 10.82
5 4 0 272.65 10.31
-6 -4 0 530.60 17.07
-6 -4 0 540.60 18.50
-6 -4 0 541.74 18.71
6 4 0 558.82 17.31
6 4 0 526.60 18.09
6 4 0 551.29 18.86
-7 -4 0 271.97 10.24
-7 -4 0 286.39 12.35
7 4 0 291.47 10.51
7 4 0 279.77 12.69
-8 -4 0 867.41 26.65
-8 -4 0 874.14 29.51
8 4 0 949.06 30.20
8 4 0 895.24 26.83
-9 -4 0 1154.19 38.38
-9 -4 0 1185.50 35.08
9 4 0 1242.12 39.14
9 4 0 1233.77 35.22
-10 -4 0 63.65 5.14
-10 -4 0 79.75 9.51
10 4 0 83.83 9.89
10 4 0 81.82 5.46
-11 -4 0 63.18 5.07
-11 -4 0 56.11 8.94
11 4 0 54.38 8.83
11 4 0 59.30 5.25
-12 -4 0 21.56 3.72
-12 -4 0 26.78 8.01
12 4 0 33.76 9.16
12 4 0 25.55 3.65
-13 -4 0 -0.18 7.34
13 4 0 9.67 8.86
9 -5 0 18.66 5.72
9 -5 0 18.52 9.13
-9 5 0 23.20 6.52
8 -5 0 38.19 6.40
8 -5 0 35.13 9.76
-8 5 0 49.79 7.34
7 -5 0 8.77 5.09
7 -5 0 14.37 7.34
-7 5 0 19.97 5.17
6 -5 0 39.04 7.64
-6 5 0 54.57 5.26
-6 5 0 48.51 5.95
5 -5 0 5.85 5.54
5 -5 0 3.92 4.16
-5 5 0 2.93 2.35
-5 5 0 8.62 3.48
4 -5 0 16.18 5.48
4 -5 0 20.57 3.89
4 -5 0 11.70 4.40
-4 5 0 14.98 3.20
-4 5 0 10.11 2.49
3 -5 0 51.80 4.80
3 -5 0 65.87 8.14
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1 4 -2 1060.06 31.07
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1 3 -2 791.96 23.60
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1 -3 2 2742.22 72.09
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2 -3 2 44.07 4.22
2 -3 2 35.55 2.94
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3 -3 2 404.05 13.95
3 -3 2 401.46 13.03
3 -3 2 398.12 14.18
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4 -3 2 1042.67 32.18
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5 -3 2 147.43 8.08
5 -3 2 165.17 8.74
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6 -3 2 165.33 10.38
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1 2 -2 572.95 17.14
1 2 -2 582.17 16.96
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0 -11 9 55.22 11.87
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-9 -10 9 123.14 11.32
-8 -10 9 5.82 6.27
-8 -10 9 4.48 7.73
-8 -10 9 8.60 7.84
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-7 -10 9 15.36 7.48
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-5 -10 9 45.95 8.06
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-4 -10 9 23.31 6.55
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-3 -10 9 129.40 10.57
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2 10 -9 49.97 6.63
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1 10 -9 13.97 4.62
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1 -10 9 -7.16 8.45
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-9 -9 9 17.59 5.77
-8 -9 9 40.78 7.09
-8 -9 9 36.67 8.42
-7 -9 9 1.50 6.54
-7 -9 9 8.34 7.15
-7 -9 9 7.55 5.79
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-6 -9 9 6.32 6.24
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-5 -9 9 109.41 11.13
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-4 -9 9 64.20 8.10
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1 -9 9 263.97 13.56
1 -9 9 260.47 18.61
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2 -9 9 119.59 10.33
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3 -9 9 98.75 13.79
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-8 -8 9 154.68 10.24
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-7 -8 9 58.77 9.02
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0 8 -9 2.81 4.20
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1 -8 9 2.66 8.15
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3 -8 9 0.29 4.77
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4 -8 9 235.71 12.94
5 -8 9 64.60 11.85
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7 7 -9 192.64 12.50
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6 7 -9 390.08 16.99
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5 7 -9 189.82 11.06
5 7 -9 184.55 11.46
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-5 -7 9 212.35 11.92
-5 -7 9 194.65 11.74
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3 7 -9 799.38 26.95
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2 7 -9 57.70 6.95
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1 7 -9 9.90 4.64
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1 -7 9 95.52 6.99
1 -7 9 93.81 11.14
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2 -7 9 3.63 3.77
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4 -7 9 36.46 9.06
4 -7 9 27.05 5.76
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5 -7 9 52.69 10.90
5 -7 9 49.30 7.21
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6 -7 9 113.84 10.55
6 -7 9 83.90 12.58
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5 6 -9 216.55 12.62
5 6 -9 187.38 11.17
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4 6 -9 5.77 4.85
4 6 -9 7.45 4.11
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3 6 -9 17.95 4.86
-3 -6 9 19.45 4.63
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1 6 -9 23.55 5.50
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0 6 -9 17.74 5.02
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0 -6 9 14.26 6.10
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-1 6 -9 4.63 4.43
1 -6 9 6.53 3.09
1 -6 9 9.72 3.09
1 -6 9 5.58 5.72
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3 -6 9 65.31 9.60
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4 -6 9 6.85 3.87
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5 -6 9 138.97 11.06
5 -6 9 130.78 12.96
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6 -6 9 218.89 12.41
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7 -6 9 18.72 6.06
7 -6 9 10.33 9.97
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5 5 -9 133.30 9.19
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4 5 -9 178.30 11.25
4 5 -9 173.25 9.76
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-4 -5 9 199.27 10.89
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3 5 -9 1202.96 35.45
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2 5 -9 1324.50 40.25
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1 5 -9 358.94 14.79
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-1 -5 9 375.96 12.92
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0 -5 9 138.75 6.69
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0 -5 9 128.07 6.39
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1 -5 9 130.31 6.20
1 -5 9 131.08 10.74
1 -5 9 114.45 6.04
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2 -5 9 76.58 4.94
2 -5 9 67.44 8.42
2 -5 9 63.65 4.84
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3 -5 9 117.26 6.54
3 -5 9 117.93 10.97
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4 -5 9 416.51 14.52
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5 -5 9 24.37 7.76
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8 -5 9 30.28 10.14
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5 4 -9 104.76 8.71
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4 4 -9 512.98 19.63
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-4 -4 9 477.13 16.95
3 4 -9 18.36 3.97
3 4 -9 22.02 5.08
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-3 -4 9 25.45 4.25
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2 4 -9 60.87 5.23
2 4 -9 70.69 6.94
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-2 -4 9 66.64 6.48
1 4 -9 35.10 5.38
-1 -4 9 33.93 3.70
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0 -4 9 6.71 2.10
0 -4 9 6.84 2.27
0 -4 9 2.91 4.67
1 -4 9 119.28 6.07
1 -4 9 125.29 9.34
1 -4 9 130.19 5.59
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2 -4 9 788.76 22.91
2 -4 9 784.02 28.00
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3 -4 9 183.37 7.30
3 -4 9 199.14 12.08
3 -4 9 196.55 7.44
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4 -4 9 50.10 8.09
4 -4 9 53.44 4.93
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7 -4 9 -1.66 4.44
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8 -4 9 8.96 8.65
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-6 -3 9 814.43 29.26
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5 3 -9 181.23 10.11
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-4 -3 9 15.60 3.62
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-2 -3 9 76.64 5.90
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1 -3 9 161.05 9.71
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3 -3 9 389.52 17.19
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5 -3 9 483.68 15.72
5 -3 9 471.46 20.62
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6 -3 9 155.34 13.17
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7 -3 9 85.60 6.96
7 -3 9 63.10 9.45
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8 -3 9 8.07 7.42
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3 2 -9 64.56 5.46
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2 2 -9 31.17 5.20
2 2 -9 33.78 3.90
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-2 -2 9 34.09 4.80
1 2 -9 54.62 5.28
1 2 -9 59.28 3.98
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0 2 -9 39.57 5.63
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1 -2 9 43.79 5.98
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4 -2 9 375.94 16.76
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-5 2 -9 228.07 8.12
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6 -2 9 159.52 7.67
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-7 2 -9 311.17 13.20
7 -2 9 326.83 17.42
7 -2 9 315.74 12.51
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8 -2 9 139.27 13.49
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10 -2 9 89.46 12.19
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-8 -1 9 260.16 15.48
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-7 -1 9 645.19 25.74
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-6 -1 9 522.59 21.45
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5 1 -9 2066.50 60.33
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4 1 -9 1375.30 41.84
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2 1 -9 187.81 10.06
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-2 -1 9 184.97 8.27
1 1 -9 232.73 8.48
1 1 -9 222.62 9.67
-1 -1 9 215.55 8.35
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0 1 -9 261.52 8.35
0 1 -9 252.88 11.63
0 -1 9 266.83 9.16
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2 -1 9 38.89 5.63
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3 -1 9 153.74 9.53
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5 -1 9 126.73 4.83
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6 -1 9 501.48 15.68
6 -1 9 530.15 21.11
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2 0 -9 113.06 6.33
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1 0 -9 366.91 12.55
-1 0 9 357.79 12.41
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4 -1 -9 207.69 12.13
4 -1 -9 223.43 8.30
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3 -1 -9 304.97 11.25
3 -1 -9 310.34 13.81
3 -1 -9 321.10 13.55
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2 -1 -9 271.86 12.44
2 -1 -9 269.38 11.32
2 -1 -9 252.86 10.18
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-2 1 9 250.17 10.85
1 -1 -9 360.87 13.14
1 -1 -9 350.31 12.77
-1 1 9 351.65 13.12
-1 1 9 328.49 12.47
0 -1 -9 500.16 15.48
0 -1 -9 463.69 17.50
0 -1 -9 470.13 16.60
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2 2 16 197.93 15.05
-3 -2 -16 2.86 7.03
3 2 16 10.21 7.51
-4 -2 -16 61.57 9.97
4 2 16 60.82 11.14
-5 -2 -16 274.06 17.19
5 2 16 299.43 19.50
-6 -2 -16 179.25 15.35
6 2 16 131.11 14.63
-7 -2 -16 226.53 16.55
7 2 16 247.26 18.26
1 -3 -16 98.75 9.01
1 -3 -16 92.96 12.00
-1 3 16 105.42 10.72
0 -3 -16 55.74 9.27
0 3 16 55.56 9.15
-1 -3 -16 -0.46 7.33
-1 -3 -16 -0.94 3.04
-2 -3 -16 23.38 8.32
2 3 16 10.07 7.67
-3 -3 -16 38.18 8.95
3 3 16 58.06 9.63
-4 -3 -16 65.78 10.85
4 3 16 48.73 10.02
-5 -3 -16 -2.80 7.33
5 3 16 -2.03 8.36
-6 -3 -16 117.76 13.29
6 3 16 121.66 14.34
-7 -3 -16 65.42 10.62
7 3 16 68.82 11.91
0 -4 -16 9.44 7.05
0 -4 -16 19.56 5.37
0 4 16 23.55 7.35
-1 -4 -16 11.24 7.95
1 4 16 7.05 7.10
-2 -4 -16 35.74 4.69
-2 -4 -16 30.73 8.21
2 4 16 20.79 8.43
-3 -4 -16 1.63 7.44
3 4 16 3.72 7.65
-4 -4 -16 45.71 10.02
4 4 16 30.15 8.91
-5 -4 -16 9.66 7.65
5 4 16 9.46 8.79
-6 -4 -16 78.44 10.94
6 4 16 87.01 11.98
-7 -4 -16 171.50 15.72
7 4 16 173.96 16.77
-1 -5 -16 19.42 8.05
-1 -5 -16 31.13 5.93
1 5 16 27.67 7.90
-2 -5 -16 6.35 6.98
2 5 16 -9.33 5.88
-3 -5 -16 25.26 4.51
-3 -5 -16 17.60 8.09
3 5 16 26.74 9.05
-4 -5 -16 10.81 7.61
-4 -5 -16 -0.46 4.17
4 5 16 4.97 7.26
-5 -5 -16 73.21 11.19
5 5 16 57.28 11.21
-6 -5 -16 10.69 7.26
6 5 16 15.62 9.04
-3 -6 -16 269.58 17.04
-3 -6 -16 268.07 12.65
3 6 16 253.40 16.94
-4 -6 -16 228.57 11.17
4 6 16 236.52 17.24
5 6 16 290.75 18.22
0 2 -17 -0.29 8.03
0 -2 17 8.58 8.35
-1 2 -17 55.15 10.08
1 -2 17 53.83 11.01
-2 2 -17 14.36 8.24
2 -2 17 22.01 8.88
1 1 -17 7.42 7.86
-1 -1 17 13.15 8.14
0 1 -17 8.90 8.20
0 -1 17 -11.70 7.16
-1 1 -17 43.63 9.61
1 -1 17 37.42 10.10
-2 1 -17 13.45 8.26
2 -1 17 -6.71 8.34
-3 1 -17 27.55 10.04
3 -1 17 34.78 10.98
1 0 -17 21.69 8.80
0 0 -17 165.21 15.28
0 0 17 208.39 14.62
-1 0 -17 275.16 17.53
1 0 17 281.59 17.71
-2 0 -17 70.18 10.94
2 0 17 54.76 10.78
-3 0 -17 19.99 9.33
3 0 17 15.03 8.94
-4 0 -17 7.91 8.49
4 0 17 -14.26 7.07
0 -1 -17 72.90 11.33
0 1 17 93.93 10.76
-1 -1 -17 16.88 8.80
1 1 17 13.63 8.30
-2 -1 -17 29.91 8.80
2 1 17 34.48 9.72
-3 -1 -17 2.76 7.70
3 1 17 -17.91 7.60
-4 -1 -17 20.74 9.10
4 1 17 -6.86 8.39
0 2 17 87.29 10.34
-1 -2 -17 83.76 11.57
1 2 17 93.98 11.29
-2 -2 -17 350.05 19.94
-3 -2 -17 186.00 15.03
3 2 17 211.98 15.63
-4 -2 -17 39.90 10.25
4 2 17 56.50 10.81
-2 -3 -17 18.94 8.94
2 3 17 22.32 8.10
-3 -3 -17 4.84 8.44
3 3 17 18.89 8.63
-4 -3 -17 10.90 8.73
4 3 17 10.96 8.15
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 0.7457
_exptl_absorpt_correction_T_min 0.6912
_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 0.71075 10.334 10.779 13.090 87.710 82.166 62.503
)
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 73765
_shelx_res_file
;
TITL shelxt_a.res in P-1
shelx.res
created by SHELXL-2019/3 at 12:58:15 on 24-Apr-2024
CELL 0.71073 10.3309 10.7727 13.0821 87.692 82.138 62.507
ZERR 1.00 0.0005 0.0005 0.0006 0.002 0.002 0.002
LATT 1
SFAC C H BR O P S MN
UNIT 56.5 51 2 4 2 2 2
MERG 2
OMIT 1 0 0
OMIT 1 1 1
OMIT 0 -1 1
OMIT 1 0 1
OMIT 0 1 1
OMIT 1 1 0
SADI 1.86 C1 BR1 C3 BR1a
SADI 3.56 BR1 S1 BR1A S1
SIZE 0.05 0.03 0.02
TEMP -165
ACTA
FMAP 2
PLAN -5
BOND $H
CONF
L.S. 64
WGHT 0.064500 9.205500
FVAR 0.59745 0.73796 0.09057
MOLE 1
MN1 7 0.547147 0.164697 0.713076 11.00000 0.01593 0.01693 =
0.01218 -0.00325 0.00185 -0.00827
P1 5 0.358160 0.285828 0.835194 11.00000 0.01504 0.01679 =
0.01209 -0.00273 0.00094 -0.00906
S1 6 0.824562 0.064498 0.511708 11.00000 0.02351 0.03924 =
0.03441 0.00137 0.01343 -0.01004
C1 1 0.510086 0.188258 0.553862 11.00000 0.02997 0.02841 =
0.01283 -0.00046 -0.00085 -0.01644
PART 2
AFIX 43
H1 2 0.491185 0.269896 0.515011 10.04500 -1.20000
PART 1
AFIX 0
BR1 3 0.475951 0.339466 0.467063 10.95500 0.03882 0.03443 =
0.02047 0.00277 -0.00119 -0.01399
PART 0
C2 1 0.651927 0.075869 0.563376 11.00000 0.03013 0.02609 =
0.01648 -0.00844 0.00679 -0.01073
C3 1 0.629300 -0.024556 0.625643 11.00000 0.03558 0.01960 =
0.02169 -0.01005 0.00377 -0.01002
PART 1
AFIX 43
H3 2 0.704560 -0.111543 0.644236 10.95500 -1.20000
PART 2
AFIX 0
BR1A 3 0.810390 -0.174848 0.613505 10.04500 0.03889 0.02399 =
0.02193 -0.00972 0.00126 -0.00471
PART 0
C4 1 0.476983 0.025317 0.655654 11.00000 0.03736 0.02825 =
0.01987 -0.00782 0.00013 -0.02204
AFIX 43
H4 2 0.432080 -0.021757 0.697919 11.00000 -1.20000
AFIX 0
C5 1 0.402315 0.158734 0.611422 11.00000 0.02816 0.03501 =
0.01639 -0.00650 -0.00117 -0.01955
AFIX 43
H5 2 0.298887 0.217106 0.619266 11.00000 -1.20000
AFIX 0
C6 1 0.609466 0.293733 0.708778 11.00000 0.01899 0.02738 =
0.01563 -0.00253 0.00166 -0.01073
C7 1 0.660189 0.069099 0.808305 11.00000 0.01747 0.01993 =
0.02309 -0.00422 0.00332 -0.00878
C8 1 0.852764 -0.006909 0.387355 11.00000 0.04399 0.05175 =
0.02729 -0.02047 0.01521 -0.02673
AFIX 137
H8A 2 0.843033 -0.093309 0.392390 11.00000 -1.50000
H8B 2 0.951684 -0.027761 0.353846 11.00000 -1.50000
H8C 2 0.779304 0.060516 0.346471 11.00000 -1.50000
AFIX 0
C11 1 0.402266 0.289625 0.965881 11.00000 0.02359 0.01713 =
0.01466 -0.00298 -0.00324 -0.01056
C12 1 0.517659 0.319848 0.978014 11.00000 0.02547 0.02558 =
0.02111 -0.00355 -0.00265 -0.01381
AFIX 43
H12 2 0.574311 0.332310 0.918705 11.00000 -1.20000
AFIX 0
C13 1 0.550191 0.331786 1.075365 11.00000 0.03682 0.02957 =
0.02909 -0.00443 -0.01575 -0.01763
AFIX 43
H13 2 0.628362 0.352716 1.082559 11.00000 -1.20000
AFIX 0
C14 1 0.468139 0.313053 1.162404 11.00000 0.05983 0.03128 =
0.01792 -0.00127 -0.01472 -0.02153
AFIX 43
H14 2 0.490055 0.321166 1.229262 11.00000 -1.20000
AFIX 0
C15 1 0.355582 0.282861 1.151545 11.00000 0.06360 0.04431 =
0.01666 0.00043 0.00007 -0.03215
AFIX 43
H15 2 0.299858 0.270087 1.211285 11.00000 -1.20000
AFIX 0
C16 1 0.321431 0.270544 1.053732 11.00000 0.04215 0.03950 =
0.01478 -0.00409 0.00215 -0.02782
AFIX 43
H16 2 0.243299 0.249221 1.047335 11.00000 -1.20000
AFIX 0
C21 1 0.248399 0.473533 0.815523 11.00000 0.01632 0.01745 =
0.01916 -0.00241 0.00004 -0.00898
C22 1 0.264150 0.528859 0.720023 11.00000 0.02468 0.01906 =
0.02209 -0.00244 0.00532 -0.00813
AFIX 43
H22 2 0.334099 0.469859 0.665733 11.00000 -1.20000
AFIX 0
C23 1 0.178106 0.670535 0.702944 11.00000 0.02988 0.02265 =
0.02935 0.00545 0.00280 -0.00770
AFIX 43
H23 2 0.189550 0.707571 0.637129 11.00000 -1.20000
AFIX 0
C24 1 0.076368 0.757116 0.781365 11.00000 0.02506 0.01764 =
0.03960 -0.00426 0.00228 -0.00630
AFIX 43
H24 2 0.017167 0.853396 0.769258 11.00000 -1.20000
AFIX 0
C25 1 0.060557 0.703952 0.877361 11.00000 0.02147 0.02342 =
0.02866 -0.00996 0.00406 -0.00946
AFIX 43
H25 2 -0.008946 0.763828 0.931452 11.00000 -1.20000
AFIX 0
C26 1 0.146155 0.562993 0.894971 11.00000 0.01927 0.02366 =
0.02067 -0.00589 0.00261 -0.01008
AFIX 43
H26 2 0.135349 0.526954 0.961299 11.00000 -1.20000
AFIX 0
C31 1 0.217783 0.224487 0.853835 11.00000 0.01982 0.02227 =
0.01242 -0.00346 0.00282 -0.01381
C32 1 0.075835 0.306285 0.830995 11.00000 0.02328 0.02626 =
0.01879 0.00043 -0.00297 -0.01424
AFIX 43
H32 2 0.047084 0.399577 0.809408 11.00000 -1.20000
AFIX 0
C33 1 -0.025652 0.252952 0.839385 11.00000 0.02158 0.04105 =
0.02495 -0.00097 -0.00263 -0.02008
AFIX 43
H33 2 -0.122260 0.309435 0.822666 11.00000 -1.20000
AFIX 0
C34 1 0.015348 0.117254 0.872219 11.00000 0.02952 0.03752 =
0.02328 -0.00631 0.00454 -0.02586
AFIX 43
H34 2 -0.053502 0.081039 0.878505 11.00000 -1.20000
AFIX 0
C35 1 0.156457 0.034777 0.895781 11.00000 0.03467 0.02590 =
0.02015 -0.00369 0.00388 -0.02060
AFIX 43
H35 2 0.183997 -0.057732 0.918830 11.00000 -1.20000
AFIX 0
C36 1 0.258445 0.086957 0.885818 11.00000 0.02115 0.02184 =
0.01853 -0.00385 0.00150 -0.01189
AFIX 43
H36 2 0.355770 0.029192 0.900736 11.00000 -1.20000
AFIX 0
O1 4 0.653820 0.375156 0.702088 11.00000 0.03613 0.03609 =
0.03735 0.00091 -0.00001 -0.02668
O2 4 0.738253 0.003994 0.867176 11.00000 0.02362 0.02749 =
0.02969 0.00381 -0.00900 -0.00752
MOLE 2
PART 1 10.75
C1S 1 1.033068 -0.406035 0.466429 10.75000 0.06902 0.08365 =
0.20561 0.07553 -0.06489 -0.03910
AFIX 23
H1S1 2 1.005659 -0.318186 0.428126 10.75000 -1.20000
H1S2 2 1.129538 -0.433667 0.490033 10.75000 -1.20000
AFIX 0
C2S 1 0.932260 -0.385724 0.547044 10.75000 0.05315 0.07845 =
0.11436 -0.05189 -0.02388 -0.00097
AFIX 23
H2S1 2 0.931956 -0.318171 0.596311 10.75000 -1.20000
H2S2 2 0.833780 -0.345250 0.523974 10.75000 -1.20000
AFIX 0
C3S 1 0.957653 -0.499301 0.591723 10.75000 0.10584 0.23799 =
0.05816 0.05499 -0.04011 -0.11538
AFIX 23
H3S1 2 1.050981 -0.533266 0.621448 10.75000 -1.20000
H3S2 2 0.877962 -0.481000 0.649513 10.75000 -1.20000
AFIX 0
HKLF 4
REM shelxt_a.res in P-1
REM wR2 = 0.1701, GooF = S = 1.031, Restrained GooF = 1.031 for all data
REM R1 = 0.0662 for 5421 Fo > 4sig(Fo) and 0.0765 for all 6351 data
REM 328 parameters refined using 2 restraints
END
WGHT 0.0644 9.2077
REM Highest difference peak 5.858, deepest hole -1.710, 1-sigma level 0.143
Q1 1 0.7953 0.0397 0.4651 11.00000 0.05 5.86
Q2 1 0.8045 0.1277 0.5011 11.00000 0.05 1.41
Q3 1 0.2578 0.4186 0.4637 11.00000 0.05 0.82
Q4 1 0.3601 0.4059 0.4482 11.00000 0.05 0.51
Q5 1 0.0980 0.6324 0.8754 11.00000 0.05 0.50
;
_shelx_res_checksum 89082
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.54715(7) 0.16470(6) 0.71308(5) 0.01502(15) Uani d 1 . .
P P1 0.35816(11) 0.28583(11) 0.83519(8) 0.0142(2) Uani d 1 . .
S S1 0.82456(14) 0.06450(15) 0.51171(11) 0.0360(3) Uani d 1 . .
C C1 0.5101(5) 0.1883(5) 0.5539(3) 0.0227(9) Uani d 1 . .
H H1 0.491185 0.269896 0.515011 0.027 Uiso calc 0.045 A 2
Br Br1 0.47595(6) 0.33947(6) 0.46706(4) 0.03273(16) Uani d 0.955 B 1
C C2 0.6519(5) 0.0759(5) 0.5634(3) 0.0259(9) Uani d 1 . .
C C3 0.6293(6) -0.0246(5) 0.6256(4) 0.0272(10) Uani d 1 . .
H H3 0.704560 -0.111543 0.644236 0.033 Uiso calc 0.955 C 1
Br Br1A 0.8104(13) -0.1748(11) 0.6135(8) 0.032(2) Uani d 0.045 D 2
C C4 0.4770(6) 0.0253(5) 0.6557(4) 0.0259(10) Uani d 1 . .
H H4 0.432080 -0.021757 0.697919 0.031 Uiso calc 1 . .
C C5 0.4023(5) 0.1587(5) 0.6114(3) 0.0245(9) Uani d 1 . .
H H5 0.298887 0.217106 0.619266 0.029 Uiso calc 1 . .
C C6 0.6095(5) 0.2937(5) 0.7088(3) 0.0210(8) Uani d 1 . .
C C7 0.6602(5) 0.0691(5) 0.8083(3) 0.0206(8) Uani d 1 . .
C C8 0.8528(7) -0.0069(7) 0.3874(4) 0.0406(14) Uani d 1 . .
H H8A 0.843033 -0.093309 0.392390 0.061 Uiso calc 1 . .
H H8B 0.951684 -0.027761 0.353846 0.061 Uiso calc 1 . .
H H8C 0.779304 0.060516 0.346471 0.061 Uiso calc 1 . .
C C11 0.4023(5) 0.2896(4) 0.9659(3) 0.0178(8) Uani d 1 . .
C C12 0.5177(5) 0.3198(5) 0.9780(4) 0.0232(9) Uani d 1 . .
H H12 0.574311 0.332310 0.918705 0.028 Uiso calc 1 . .
C C13 0.5502(6) 0.3318(5) 1.0754(4) 0.0296(10) Uani d 1 . .
H H13 0.628362 0.352716 1.082559 0.035 Uiso calc 1 . .
C C14 0.4681(7) 0.3131(6) 1.1624(4) 0.0351(12) Uani d 1 . .
H H14 0.490055 0.321166 1.229262 0.042 Uiso calc 1 . .
C C15 0.3556(7) 0.2829(6) 1.1515(4) 0.0392(13) Uani d 1 . .
H H15 0.299858 0.270087 1.211285 0.047 Uiso calc 1 . .
C C16 0.3214(6) 0.2705(6) 1.0537(3) 0.0291(10) Uani d 1 . .
H H16 0.243299 0.249221 1.047335 0.035 Uiso calc 1 . .
C C21 0.2484(4) 0.4735(4) 0.8155(3) 0.0173(8) Uani d 1 . .
C C22 0.2642(5) 0.5289(5) 0.7200(4) 0.0235(9) Uani d 1 . .
H H22 0.334099 0.469859 0.665733 0.028 Uiso calc 1 . .
C C23 0.1781(6) 0.6705(5) 0.7029(4) 0.0299(10) Uani d 1 . .
H H23 0.189550 0.707571 0.637129 0.036 Uiso calc 1 . .
C C24 0.0764(5) 0.7571(5) 0.7814(4) 0.0294(10) Uani d 1 . .
H H24 0.017167 0.853396 0.769258 0.035 Uiso calc 1 . .
C C25 0.0606(5) 0.7040(5) 0.8774(4) 0.0253(9) Uani d 1 . .
H H25 -0.008946 0.763828 0.931452 0.030 Uiso calc 1 . .
C C26 0.1462(5) 0.5630(5) 0.8950(3) 0.0215(8) Uani d 1 . .
H H26 0.135349 0.526954 0.961299 0.026 Uiso calc 1 . .
C C31 0.2178(5) 0.2245(4) 0.8538(3) 0.0169(8) Uani d 1 . .
C C32 0.0758(5) 0.3063(5) 0.8310(3) 0.0216(8) Uani d 1 . .
H H32 0.047084 0.399577 0.809408 0.026 Uiso calc 1 . .
C C33 -0.0257(5) 0.2530(6) 0.8394(4) 0.0270(10) Uani d 1 . .
H H33 -0.122260 0.309435 0.822666 0.032 Uiso calc 1 . .
C C34 0.0153(5) 0.1173(5) 0.8722(4) 0.0266(10) Uani d 1 . .
H H34 -0.053502 0.081039 0.878505 0.032 Uiso calc 1 . .
C C35 0.1565(6) 0.0348(5) 0.8958(3) 0.0249(9) Uani d 1 . .
H H35 0.183997 -0.057732 0.918830 0.030 Uiso calc 1 . .
C C36 0.2584(5) 0.0870(5) 0.8858(3) 0.0200(8) Uani d 1 . .
H H36 0.355770 0.029192 0.900736 0.024 Uiso calc 1 . .
O O1 0.6538(4) 0.3752(4) 0.7021(3) 0.0331(8) Uani d 1 . .
O O2 0.7383(4) 0.0040(4) 0.8672(3) 0.0281(7) Uani d 1 . .
C C1S 1.0331(18) -0.4060(19) 0.466(2) 0.115(7) Uani d 0.75 E 1
H H1S1 1.005659 -0.318186 0.428126 0.138 Uiso calc 0.75 E 1
H H1S2 1.129538 -0.433667 0.490033 0.138 Uiso calc 0.75 E 1
C C2S 0.9323(15) -0.3857(16) 0.5470(15) 0.091(5) Uani d 0.75 E 1
H H2S1 0.931956 -0.318171 0.596311 0.109 Uiso calc 0.75 E 1
H H2S2 0.833780 -0.345250 0.523974 0.109 Uiso calc 0.75 E 1
C C3S 0.958(2) -0.499(3) 0.5917(11) 0.118(8) Uani d 0.75 E 1
H H3S1 1.050981 -0.533266 0.621448 0.142 Uiso calc 0.75 E 1
H H3S2 0.877962 -0.481000 0.649513 0.142 Uiso calc 0.75 E 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
Mn1 0.0159(3) 0.0169(3) 0.0122(3) -0.0083(2) 0.0018(2) -0.0032(2)
P1 0.0150(5) 0.0168(5) 0.0121(4) -0.0091(4) 0.0009(3) -0.0027(3)
S1 0.0235(6) 0.0392(7) 0.0344(7) -0.0100(5) 0.0134(5) 0.0014(5)
C1 0.030(2) 0.028(2) 0.0128(18) -0.0164(19) -0.0009(16) -0.0005(16)
Br1 0.0388(3) 0.0344(3) 0.0205(2) -0.0140(2) -0.0012(2) 0.00277(19)
C2 0.030(2) 0.026(2) 0.016(2) -0.0107(19) 0.0068(17) -0.0084(17)
C3 0.036(3) 0.020(2) 0.022(2) -0.0100(19) 0.0038(19) -0.0100(17)
Br1A 0.039(6) 0.024(5) 0.022(5) -0.005(4) 0.001(4) -0.010(4)
C4 0.037(3) 0.028(2) 0.020(2) -0.022(2) 0.0001(18) -0.0078(17)
C5 0.028(2) 0.035(2) 0.016(2) -0.020(2) -0.0012(17) -0.0065(17)
C6 0.019(2) 0.027(2) 0.0156(19) -0.0107(17) 0.0017(15) -0.0025(16)
C7 0.0175(19) 0.020(2) 0.023(2) -0.0088(16) 0.0033(16) -0.0042(16)
C8 0.044(3) 0.052(3) 0.027(3) -0.027(3) 0.015(2) -0.020(2)
C11 0.024(2) 0.0171(19) 0.0147(18) -0.0106(16) -0.0032(15) -0.0030(14)
C12 0.025(2) 0.026(2) 0.021(2) -0.0138(18) -0.0026(17) -0.0035(17)
C13 0.037(3) 0.030(2) 0.029(2) -0.018(2) -0.016(2) -0.0044(19)
C14 0.060(4) 0.031(3) 0.018(2) -0.022(3) -0.015(2) -0.0013(19)
C15 0.064(4) 0.044(3) 0.017(2) -0.032(3) 0.000(2) 0.000(2)
C16 0.042(3) 0.039(3) 0.015(2) -0.028(2) 0.0022(19) -0.0041(18)
C21 0.0163(18) 0.0175(19) 0.0192(19) -0.0090(15) 0.0000(15) -0.0024(15)
C22 0.025(2) 0.019(2) 0.022(2) -0.0081(17) 0.0053(17) -0.0024(16)
C23 0.030(2) 0.023(2) 0.029(2) -0.0077(19) 0.0028(19) 0.0054(18)
C24 0.025(2) 0.018(2) 0.040(3) -0.0063(18) 0.002(2) -0.0043(19)
C25 0.021(2) 0.023(2) 0.029(2) -0.0095(18) 0.0041(18) -0.0100(18)
C26 0.019(2) 0.024(2) 0.021(2) -0.0101(17) 0.0026(16) -0.0059(16)
C31 0.0198(19) 0.022(2) 0.0124(17) -0.0138(16) 0.0028(14) -0.0035(14)
C32 0.023(2) 0.026(2) 0.019(2) -0.0142(18) -0.0030(16) 0.0004(16)
C33 0.022(2) 0.041(3) 0.025(2) -0.020(2) -0.0026(17) -0.0010(19)
C34 0.030(2) 0.038(3) 0.023(2) -0.026(2) 0.0045(18) -0.0063(19)
C35 0.035(2) 0.026(2) 0.020(2) -0.021(2) 0.0039(18) -0.0037(17)
C36 0.021(2) 0.022(2) 0.0185(19) -0.0119(17) 0.0015(16) -0.0038(15)
O1 0.036(2) 0.036(2) 0.037(2) -0.0267(17) 0.0000(16) 0.0009(16)
O2 0.0236(16) 0.0275(17) 0.0297(18) -0.0075(14) -0.0090(14) 0.0038(14)
C1S 0.069(10) 0.084(10) 0.21(2) -0.039(9) -0.065(13) 0.076(13)
C2S 0.053(7) 0.078(9) 0.114(12) -0.001(6) -0.024(8) -0.052(9)
C3S 0.106(13) 0.24(3) 0.058(8) -0.115(16) -0.040(8) 0.055(12)
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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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'
Mn Mn 0.3368 0.7283 '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
C6 Mn1 C7 . . 92.4(2) ?
C6 Mn1 C3 . . 130.5(2) ?
C7 Mn1 C3 . . 88.9(2) ?
C6 Mn1 C2 . . 96.08(19) ?
C7 Mn1 C2 . . 110.3(2) ?
C3 Mn1 C2 . . 38.83(18) ?
C6 Mn1 C4 . . 157.66(19) ?
C7 Mn1 C4 . . 105.0(2) ?
C3 Mn1 C4 . . 38.58(19) ?
C2 Mn1 C4 . . 65.07(19) ?
C6 Mn1 C1 . . 93.66(19) ?
C7 Mn1 C1 . . 149.07(19) ?
C3 Mn1 C1 . . 64.38(19) ?
C2 Mn1 C1 . . 38.84(18) ?
C4 Mn1 C1 . . 64.22(18) ?
C6 Mn1 C5 . . 123.9(2) ?
C7 Mn1 C5 . . 143.4(2) ?
C3 Mn1 C5 . . 64.7(2) ?
C2 Mn1 C5 . . 65.09(19) ?
C4 Mn1 C5 . . 38.68(19) ?
C1 Mn1 C5 . . 38.17(17) ?
C6 Mn1 P1 . . 92.24(14) ?
C7 Mn1 P1 . . 91.15(14) ?
C3 Mn1 P1 . . 137.23(14) ?
C2 Mn1 P1 . . 156.51(15) ?
C4 Mn1 P1 . . 101.06(13) ?
C1 Mn1 P1 . . 118.84(13) ?
C5 Mn1 P1 . . 92.09(13) ?
C21 P1 C11 . . 100.49(19) ?
C21 P1 C31 . . 102.39(19) ?
C11 P1 C31 . . 103.84(19) ?
C21 P1 Mn1 . . 117.10(14) ?
C11 P1 Mn1 . . 116.99(14) ?
C31 P1 Mn1 . . 113.90(13) ?
C8 S1 C2 . . 102.4(3) ?
C5 C1 C2 . . 109.0(4) ?
C5 C1 Br1 . . 126.4(4) ?
C2 C1 Br1 . . 124.3(3) ?
C5 C1 Mn1 . . 71.1(2) ?
C2 C1 Mn1 . . 69.7(3) ?
Br1 C1 Mn1 . . 130.1(2) ?
C5 C1 H1 . . 125.5 ?
C2 C1 H1 . . 125.5 ?
Mn1 C1 H1 . . 125.3 ?
C3 C2 C1 . . 106.8(4) ?
C3 C2 S1 . . 125.9(4) ?
C1 C2 S1 . . 127.3(4) ?
C3 C2 Mn1 . . 70.3(2) ?
C1 C2 Mn1 . . 71.4(2) ?
S1 C2 Mn1 . . 121.7(3) ?
C4 C3 C2 . . 108.9(4) ?
C4 C3 Br1A . . 146.5(6) ?
C2 C3 Br1A . . 103.4(5) ?
C4 C3 Mn1 . . 71.4(3) ?
C2 C3 Mn1 . . 70.8(3) ?
Br1A C3 Mn1 . . 129.5(5) ?
C4 C3 H3 . . 125.5 ?
C2 C3 H3 . . 125.5 ?
Mn1 C3 H3 . . 123.8 ?
C3 C4 C5 . . 107.9(4) ?
C3 C4 Mn1 . . 70.0(3) ?
C5 C4 Mn1 . . 71.2(3) ?
C3 C4 H4 . . 126.0 ?
C5 C4 H4 . . 126.0 ?
Mn1 C4 H4 . . 124.4 ?
C1 C5 C4 . . 107.4(4) ?
C1 C5 Mn1 . . 70.8(3) ?
C4 C5 Mn1 . . 70.1(3) ?
C1 C5 H5 . . 126.3 ?
C4 C5 H5 . . 126.3 ?
Mn1 C5 H5 . . 124.4 ?
O1 C6 Mn1 . . 177.1(4) ?
O2 C7 Mn1 . . 177.3(4) ?
S1 C8 H8A . . 109.5 ?
S1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
S1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C16 C11 C12 . . 118.6(4) ?
C16 C11 P1 . . 122.7(3) ?
C12 C11 P1 . . 118.6(3) ?
C13 C12 C11 . . 120.9(4) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C12 C13 C14 . . 119.8(5) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C15 C14 C13 . . 119.8(4) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 121.0(5) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C11 C16 C15 . . 119.8(5) ?
C11 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C22 C21 C26 . . 118.8(4) ?
C22 C21 P1 . . 119.8(3) ?
C26 C21 P1 . . 121.4(3) ?
C21 C22 C23 . . 120.5(4) ?
C21 C22 H22 . . 119.8 ?
C23 C22 H22 . . 119.8 ?
C24 C23 C22 . . 120.2(5) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.0(4) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.1(4) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C25 C26 C21 . . 120.4(4) ?
C25 C26 H26 . . 119.8 ?
C21 C26 H26 . . 119.8 ?
C32 C31 C36 . . 118.9(4) ?
C32 C31 P1 . . 122.2(3) ?
C36 C31 P1 . . 118.8(3) ?
C31 C32 C33 . . 120.7(4) ?
C31 C32 H32 . . 119.6 ?
C33 C32 H32 . . 119.6 ?
C34 C33 C32 . . 119.8(4) ?
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
C35 C34 C33 . . 120.0(4) ?
C35 C34 H34 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C34 C35 C36 . . 120.3(4) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C36 C31 . . 120.2(4) ?
C35 C36 H36 . . 119.9 ?
C31 C36 H36 . . 119.9 ?
C3S C1S C2S 2_746 . 109.4(15) ?
C3S C1S H1S1 2_746 . 109.8 ?
C2S C1S H1S1 . . 109.8 ?
C3S C1S H1S2 2_746 . 109.8 ?
C2S C1S H1S2 . . 109.8 ?
H1S1 C1S H1S2 . . 108.2 ?
C3S C2S C1S . . 111.0(14) ?
C3S C2S H2S1 . . 109.4 ?
C1S C2S H2S1 . . 109.4 ?
C3S C2S H2S2 . . 109.4 ?
C1S C2S H2S2 . . 109.4 ?
H2S1 C2S H2S2 . . 108.0 ?
C1S C3S C2S 2_746 . 113.9(14) ?
C1S C3S H3S1 2_746 . 108.8 ?
C2S C3S H3S1 . . 108.8 ?
C1S C3S H3S2 2_746 . 108.8 ?
C2S C3S H3S2 . . 108.8 ?
H3S1 C3S H3S2 . . 107.7 ?
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
Mn1 C6 . 1.778(5) ?
Mn1 C7 . 1.778(5) ?
Mn1 C3 . 2.124(4) ?
Mn1 C2 . 2.130(4) ?
Mn1 C4 . 2.142(4) ?
Mn1 C1 . 2.153(4) ?
Mn1 C5 . 2.157(4) ?
Mn1 P1 . 2.2426(11) ?
P1 C21 . 1.834(4) ?
P1 C11 . 1.835(4) ?
P1 C31 . 1.837(4) ?
S1 C8 . 1.757(5) ?
S1 C2 . 1.769(5) ?
C1 C5 . 1.409(6) ?
C1 C2 . 1.424(7) ?
C1 Br1 . 1.870(5) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.414(7) ?
C3 C4 . 1.409(7) ?
C3 Br1A . 1.814(12) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.424(7) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 O1 . 1.158(6) ?
C7 O2 . 1.157(6) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C11 C16 . 1.392(6) ?
C11 C12 . 1.402(6) ?
C12 C13 . 1.386(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.390(8) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.370(9) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.400(7) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C21 C22 . 1.384(6) ?
C21 C26 . 1.402(6) ?
C22 C23 . 1.394(6) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.380(7) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.380(7) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.389(7) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C31 C32 . 1.386(6) ?
C31 C36 . 1.404(6) ?
C32 C33 . 1.400(6) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.389(7) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.384(7) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.395(6) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C1S C3S 2_746 1.26(3) ?
C1S C2S . 1.32(2) ?
C1S H1S1 . 0.9900 ?
C1S H1S2 . 0.9900 ?
C2S C3S . 1.26(2) ?
C2S H2S1 . 0.9900 ?
C2S H2S2 . 0.9900 ?
C3S H3S1 . 0.9900 ?
C3S H3S2 . 0.9900 ?
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
C5 C1 C2 C3 . . . . 1.4(5) ?
Br1 C1 C2 C3 . . . . -172.7(3) ?
Mn1 C1 C2 C3 . . . . 61.8(3) ?
C5 C1 C2 S1 . . . . -176.7(3) ?
Br1 C1 C2 S1 . . . . 9.3(6) ?
Mn1 C1 C2 S1 . . . . -116.2(4) ?
C5 C1 C2 Mn1 . . . . -60.5(3) ?
Br1 C1 C2 Mn1 . . . . 125.4(3) ?
C8 S1 C2 C3 . . . . 95.3(5) ?
C8 S1 C2 C1 . . . . -87.1(5) ?
C8 S1 C2 Mn1 . . . . -177.1(3) ?
C1 C2 C3 C4 . . . . -1.0(5) ?
S1 C2 C3 C4 . . . . 177.1(3) ?
Mn1 C2 C3 C4 . . . . 61.6(3) ?
C1 C2 C3 Br1A . . . . 169.8(5) ?
S1 C2 C3 Br1A . . . . -12.1(6) ?
Mn1 C2 C3 Br1A . . . . -127.6(4) ?
C1 C2 C3 Mn1 . . . . -62.6(3) ?
S1 C2 C3 Mn1 . . . . 115.5(4) ?
C2 C3 C4 C5 . . . . 0.2(5) ?
Br1A C3 C4 C5 . . . . -163.5(8) ?
Mn1 C3 C4 C5 . . . . 61.5(3) ?
C2 C3 C4 Mn1 . . . . -61.2(3) ?
Br1A C3 C4 Mn1 . . . . 135.1(9) ?
C2 C1 C5 C4 . . . . -1.2(5) ?
Br1 C1 C5 C4 . . . . 172.7(3) ?
Mn1 C1 C5 C4 . . . . -60.9(3) ?
C2 C1 C5 Mn1 . . . . 59.6(3) ?
Br1 C1 C5 Mn1 . . . . -126.4(4) ?
C3 C4 C5 C1 . . . . 0.6(5) ?
Mn1 C4 C5 C1 . . . . 61.3(3) ?
C3 C4 C5 Mn1 . . . . -60.7(3) ?
C21 P1 C11 C16 . . . . 96.5(4) ?
C31 P1 C11 C16 . . . . -9.2(4) ?
Mn1 P1 C11 C16 . . . . -135.6(4) ?
C21 P1 C11 C12 . . . . -80.3(4) ?
C31 P1 C11 C12 . . . . 174.0(3) ?
Mn1 P1 C11 C12 . . . . 47.6(4) ?
C16 C11 C12 C13 . . . . -0.6(7) ?
P1 C11 C12 C13 . . . . 176.4(4) ?
C11 C12 C13 C14 . . . . 0.3(7) ?
C12 C13 C14 C15 . . . . 0.0(8) ?
C13 C14 C15 C16 . . . . 0.0(9) ?
C12 C11 C16 C15 . . . . 0.5(7) ?
P1 C11 C16 C15 . . . . -176.2(4) ?
C14 C15 C16 C11 . . . . -0.2(9) ?
C11 P1 C21 C22 . . . . 140.8(4) ?
C31 P1 C21 C22 . . . . -112.4(4) ?
Mn1 P1 C21 C22 . . . . 13.0(4) ?
C11 P1 C21 C26 . . . . -40.3(4) ?
C31 P1 C21 C26 . . . . 66.6(4) ?
Mn1 P1 C21 C26 . . . . -168.1(3) ?
C26 C21 C22 C23 . . . . -1.0(7) ?
P1 C21 C22 C23 . . . . 177.9(4) ?
C21 C22 C23 C24 . . . . 0.1(8) ?
C22 C23 C24 C25 . . . . 0.7(8) ?
C23 C24 C25 C26 . . . . -0.5(8) ?
C24 C25 C26 C21 . . . . -0.4(7) ?
C22 C21 C26 C25 . . . . 1.2(6) ?
P1 C21 C26 C25 . . . . -177.8(3) ?
C21 P1 C31 C32 . . . . 13.2(4) ?
C11 P1 C31 C32 . . . . 117.4(4) ?
Mn1 P1 C31 C32 . . . . -114.2(3) ?
C21 P1 C31 C36 . . . . -171.1(3) ?
C11 P1 C31 C36 . . . . -66.8(4) ?
Mn1 P1 C31 C36 . . . . 61.5(3) ?
C36 C31 C32 C33 . . . . -0.1(6) ?
P1 C31 C32 C33 . . . . 175.6(3) ?
C31 C32 C33 C34 . . . . 0.8(7) ?
C32 C33 C34 C35 . . . . -0.5(7) ?
C33 C34 C35 C36 . . . . -0.6(7) ?
C34 C35 C36 C31 . . . . 1.3(6) ?
C32 C31 C36 C35 . . . . -0.9(6) ?
P1 C31 C36 C35 . . . . -176.8(3) ?
C3S C1S C2S C3S 2_746 . . . 53(2) ?
C1S C2S C3S C1S . . . 2_746 -56(2) ?