#------------------------------------------------------------------------------
#$Date: 2024-06-01 05:14:54 +0300 (Sat, 01 Jun 2024) $
#$Revision: 292159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023149.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_2023149
loop_
_publ_author_name
'Li, Yue'
'Wei, Jia'
'Han, Jie'
'Chen, Xu-Dong'
_publ_section_title
;
Synthesis and crystal structure of the cluster
(Et4N)[(Tp*)MoFe3S3(\m3-NSiMe3)(N3)3]
;
_journal_coeditor_code OI2008
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 691
_journal_page_last 694
_journal_paper_doi 10.1107/S2056989024004833
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac
'(C8 H20 N) [Fe3 Mo S3 (C15 H22 B N6) (C3 H9 N Si) (N3)3]'
_chemical_formula_moiety
'C8 H20 N +, C18 H31 B Fe3 Mo N16 S3 Si -, [+ solvents]'
_chemical_formula_sum 'C26 H51 B Fe3 Mo N17 S3 Si'
_chemical_formula_weight 1000.40
_chemical_name_systematic
;Tetraethylammonium
triazidotri-\m~3~-sulfido-[\m~3~-(trimethylsilyl)azanediido][tris(3,5-dimethylpyrazol-1-yl)hydroborato]triiron(+2.33)molybdenum(VI)
;
_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
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_cell_angle_alpha 75.306(7)
_cell_angle_beta 84.362(7)
_cell_angle_gamma 86.829(7)
_cell_formula_units_Z 2
_cell_length_a 10.689(6)
_cell_length_b 11.321(6)
_cell_length_c 19.030(11)
_cell_measurement_reflns_used 9959
_cell_measurement_temperature 296.15
_cell_measurement_theta_max 27.529
_cell_measurement_theta_min 2.296
_cell_volume 2216(2)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 1.5-alpha (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5-alpha (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0216
_diffrn_reflns_av_unetI/netI 0.0248
_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 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 31083
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.680
_diffrn_reflns_theta_min 1.861
_diffrn_source 'sealed tube'
_diffrn_source_current 30.0
_diffrn_source_power 1.5
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.448
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.6151
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'dark black'
_exptl_crystal_density_diffrn 1.500
_exptl_crystal_description needle
_exptl_crystal_F_000 1026
_exptl_crystal_size_max 0.02
_exptl_crystal_size_mid 0.01
_exptl_crystal_size_min 0.01
_refine_diff_density_max 0.341
_refine_diff_density_min -0.279
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.021
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 482
_refine_ls_number_reflns 10181
_refine_ls_number_restraints 36
_refine_ls_restrained_S_all 1.028
_refine_ls_R_factor_all 0.0371
_refine_ls_R_factor_gt 0.0272
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.6048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0659
_refine_ls_wR_factor_ref 0.0709
_reflns_number_gt 8508
_reflns_number_total 10181
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file oi2008.cif
_cod_data_source_block I
_cod_database_code 2023149
_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 0.972
_shelx_estimated_absorpt_t_max 0.986
_shelx_hkl_file
;
-1 0 0 6458.65 99.29
-1 0 0 6614.44 98.79
-1 0 0 5630.54 97.79
1 0 0 6336.57 98.99
-2 0 0 1673.63 26.90
-2 0 0 1648.24 26.60
-2 0 0 1682.73 26.70
-2 0 0 1658.03 26.70
2 0 0 1706.73 26.70
-3 0 0 2670.33 42.40
-3 0 0 2670.33 42.20
-3 0 0 2642.34 42.20
-3 0 0 2633.74 42.50
3 0 0 2677.93 42.30
-4 0 0 548.05 10.60
-4 0 0 558.24 10.50
-4 0 0 542.45 10.50
-4 0 0 561.64 10.90
4 0 0 572.04 10.60
-5 0 0 723.43 13.60
-5 0 0 713.23 13.60
-5 0 0 732.43 13.90
-5 0 0 730.03 14.20
5 0 0 737.63 13.70
5 0 0 731.13 13.80
-6 0 0 2.20 1.40
-6 0 0 0.70 1.10
-6 0 0 -0.20 1.20
-6 0 0 -0.40 1.40
6 0 0 0.70 1.20
6 0 0 0.60 1.20
-7 0 0 275.27 7.50
-7 0 0 277.77 8.00
-7 0 0 269.57 7.60
-7 0 0 287.77 7.50
7 0 0 283.07 7.50
7 0 0 294.27 8.10
7 0 0 282.77 7.60
-8 0 0 437.66 10.80
-8 0 0 436.96 10.50
-8 0 0 451.65 10.60
-8 0 0 444.16 11.30
8 0 0 429.36 10.60
8 0 0 437.06 10.50
8 0 0 429.26 10.30
8 0 0 434.66 11.00
-9 0 0 375.96 10.20
-9 0 0 356.66 9.70
-9 0 0 362.46 10.60
-9 0 0 365.86 9.90
9 0 0 363.26 9.90
9 0 0 346.67 9.50
9 0 0 360.96 10.50
9 0 0 359.96 9.90
-10 0 0 4.20 2.60
-10 0 0 4.80 2.50
-10 0 0 2.00 2.30
10 0 0 4.40 2.30
10 0 0 5.70 2.40
10 0 0 -2.20 2.60
-11 0 0 0.80 3.60
-11 0 0 -0.30 2.50
11 0 0 -3.70 2.30
-12 0 0 14.40 3.70
12 0 0 13.90 3.60
-13 0 0 -0.30 3.30
13 0 0 0.50 3.10
-12 1 0 0.80 3.00
11 -1 0 -0.80 2.70
11 -1 0 0.10 2.40
-11 1 0 3.80 2.50
-11 1 0 -1.60 2.30
10 -1 0 80.19 5.20
10 -1 0 74.39 5.20
10 -1 0 70.89 5.00
10 -1 0 74.49 5.30
-10 1 0 76.89 5.20
-10 1 0 67.19 5.30
-10 1 0 67.49 5.30
-10 1 0 81.19 5.50
9 -1 0 3.80 2.10
9 -1 0 1.90 2.10
9 -1 0 4.20 2.20
9 -1 0 3.30 2.20
-9 1 0 4.70 2.30
-9 1 0 4.20 2.20
-9 1 0 5.60 2.40
-9 1 0 6.70 2.40
8 -1 0 -2.30 1.40
8 -1 0 -1.30 1.50
8 -1 0 -0.20 1.50
8 -1 0 0.30 1.60
-8 1 0 0.50 1.70
-8 1 0 3.00 1.70
-8 1 0 -0.10 1.60
-8 1 0 -0.80 1.60
7 -1 0 148.59 5.20
7 -1 0 153.78 5.50
7 -1 0 154.78 5.40
7 -1 0 146.79 5.40
-7 1 0 151.98 5.60
-7 1 0 145.79 5.50
-7 1 0 149.49 5.50
-7 1 0 154.88 5.40
6 -1 0 2264.57 38.20
6 -1 0 2273.27 38.30
6 -1 0 2230.18 37.90
6 -1 0 2294.37 38.10
-6 1 0 2271.37 38.20
-6 1 0 2243.08 38.20
-6 1 0 2286.27 38.00
-6 1 0 2268.47 38.20
5 -1 0 3604.74 57.69
5 -1 0 3629.54 58.09
5 -1 0 3582.24 57.69
-5 1 0 3526.95 57.99
-5 1 0 3624.24 57.79
-5 1 0 3583.94 57.99
-5 1 0 3627.54 57.89
4 -1 0 875.21 15.90
4 -1 0 882.21 15.60
4 -1 0 875.71 15.40
-4 1 0 875.21 15.60
-4 1 0 874.51 15.70
-4 1 0 868.11 15.80
-4 1 0 874.81 15.60
3 -1 0 252.67 5.40
3 -1 0 247.48 5.20
-3 1 0 251.37 5.30
-3 1 0 252.77 5.50
-3 1 0 251.07 5.60
-3 1 0 251.87 5.70
2 -1 0 8.00 0.80
2 -1 0 8.40 1.00
-2 1 0 8.40 0.80
-2 1 0 8.50 1.00
-2 1 0 7.10 1.00
1 -1 0 1395.76 22.20
-1 1 0 1389.16 22.30
-1 1 0 1410.86 22.20
-1 1 0 1380.36 22.20
0 -1 0 291.67 5.10
-1 -1 0 2097.29 32.70
-1 -1 0 2120.59 33.00
1 1 0 2067.09 32.80
-2 -1 0 38.90 1.60
-2 -1 0 40.50 1.70
-2 -1 0 39.10 1.30
2 1 0 39.00 1.60
-3 -1 0 18.30 1.20
-3 -1 0 18.10 1.40
-3 -1 0 18.30 1.50
-3 -1 0 16.50 1.50
3 1 0 17.20 1.40
-4 -1 0 1469.75 24.40
-4 -1 0 1441.16 24.50
-4 -1 0 1483.85 25.30
-4 -1 0 1446.06 23.90
4 1 0 1449.46 24.40
-5 -1 0 1311.67 22.40
-5 -1 0 1341.87 23.90
-5 -1 0 1350.76 22.90
-5 -1 0 1311.97 23.10
5 1 0 1335.07 23.00
-6 -1 0 131.29 4.60
-6 -1 0 132.39 4.20
-6 -1 0 136.39 4.50
-6 -1 0 121.69 4.90
6 1 0 126.29 4.10
6 1 0 122.39 4.40
-7 -1 0 72.69 3.60
-7 -1 0 63.19 4.10
-7 -1 0 79.99 3.90
-7 -1 0 69.19 3.40
7 1 0 69.39 3.40
7 1 0 75.89 3.80
-8 -1 0 92.79 5.50
-8 -1 0 113.59 4.90
-8 -1 0 108.99 4.70
-8 -1 0 107.99 5.00
8 1 0 97.19 4.40
8 1 0 99.59 4.70
-9 -1 0 582.74 13.20
-9 -1 0 553.34 13.40
-9 -1 0 567.94 14.30
9 1 0 553.34 13.10
9 1 0 544.35 13.90
-10 -1 0 590.94 15.40
-10 -1 0 598.94 14.50
10 1 0 587.34 15.10
10 1 0 571.94 14.10
-11 -1 0 31.10 4.30
11 1 0 36.50 4.40
-12 -1 0 9.70 3.40
12 1 0 5.70 3.40
-13 -1 0 101.49 7.50
13 1 0 98.49 7.70
11 -2 0 3.20 2.40
11 -2 0 0.30 2.60
11 -2 0 -1.80 2.30
-11 2 0 -2.60 2.20
-11 2 0 -1.30 2.50
-11 2 0 0.90 2.40
10 -2 0 1.20 2.10
10 -2 0 2.20 2.30
10 -2 0 4.00 2.60
10 -2 0 5.90 2.50
-10 2 0 2.00 2.50
-10 2 0 3.20 2.40
-10 2 0 2.40 2.20
-10 2 0 2.90 2.50
9 -2 0 16.40 3.00
9 -2 0 19.30 3.00
9 -2 0 16.10 2.90
9 -2 0 9.00 2.50
-9 2 0 11.00 2.80
-9 2 0 9.30 2.40
-9 2 0 10.70 2.70
-9 2 0 12.40 2.70
8 -2 0 39.10 3.60
8 -2 0 40.10 3.30
8 -2 0 43.40 3.70
8 -2 0 39.20 3.40
-8 2 0 38.60 3.30
-8 2 0 41.30 3.70
-8 2 0 40.80 3.40
-8 2 0 36.50 3.50
7 -2 0 50.79 3.20
7 -2 0 58.89 3.70
7 -2 0 56.49 3.80
-7 2 0 51.09 3.50
-7 2 0 56.19 3.80
-7 2 0 57.09 3.90
-7 2 0 55.99 3.40
6 -2 0 482.85 10.80
6 -2 0 491.75 11.20
6 -2 0 490.25 10.40
-6 2 0 479.95 11.10
-6 2 0 474.75 10.70
-6 2 0 503.65 11.10
-6 2 0 486.55 10.50
5 -2 0 63.49 3.30
5 -2 0 67.99 3.60
5 -2 0 60.29 2.90
-5 2 0 60.49 3.10
-5 2 0 59.09 3.40
-5 2 0 60.99 3.30
-5 2 0 66.39 3.00
4 -2 0 57.49 2.80
4 -2 0 56.39 2.40
4 -2 0 54.89 3.00
-4 2 0 60.19 2.50
-4 2 0 62.59 2.90
-4 2 0 55.39 2.80
-4 2 0 56.49 3.10
3 -2 0 342.27 7.40
3 -2 0 329.17 6.40
3 -2 0 322.77 7.10
-3 2 0 345.67 7.20
-3 2 0 344.87 6.50
-3 2 0 331.87 7.10
-3 2 0 333.47 7.40
2 -2 0 2422.96 40.00
2 -2 0 2529.15 38.90
2 -2 0 2424.66 39.70
-2 2 0 2482.85 40.00
-2 2 0 2502.15 39.90
-2 2 0 2538.75 38.90
-2 2 0 2507.95 39.80
1 -2 0 1437.66 23.10
1 -2 0 1419.26 22.30
1 -2 0 1439.36 23.20
-1 2 0 1431.96 23.10
-1 2 0 1395.26 23.00
-1 2 0 1376.86 23.10
0 -2 0 2061.69 33.10
0 -2 0 2093.39 32.90
0 -2 0 2084.89 33.40
0 2 0 2081.79 33.40
0 2 0 2172.68 33.10
-1 -2 0 231.38 4.80
-1 -2 0 236.98 4.30
-1 -2 0 233.08 4.80
1 2 0 223.98 4.80
-2 -2 0 1539.95 25.30
-2 -2 0 1529.95 24.80
2 2 0 1513.75 24.90
-3 -2 0 15.60 0.90
-3 -2 0 13.00 1.50
-3 -2 0 14.90 1.30
3 2 0 20.50 1.60
-4 -2 0 1397.66 24.60
-4 -2 0 1417.56 23.70
-4 -2 0 1407.66 22.60
4 2 0 1383.36 23.70
-5 -2 0 90.09 3.40
-5 -2 0 90.39 2.90
-5 -2 0 98.09 3.80
5 2 0 92.29 3.60
-6 -2 0 2.20 1.20
-6 -2 0 1.50 1.50
-6 -2 0 1.40 1.00
-6 -2 0 0.70 1.20
6 2 0 1.60 1.10
6 2 0 1.40 0.90
-7 -2 0 208.48 5.50
-7 -2 0 213.88 6.30
-7 -2 0 202.78 7.10
-7 -2 0 203.88 6.40
7 2 0 206.68 6.20
7 2 0 207.38 5.50
-8 -2 0 298.57 8.20
-8 -2 0 292.57 9.40
-8 -2 0 294.17 8.40
8 2 0 297.07 8.30
-9 -2 0 299.37 8.60
-9 -2 0 296.37 10.20
-9 -2 0 277.27 8.80
9 2 0 292.07 8.80
-10 -2 0 50.29 5.20
-10 -2 0 53.39 4.80
10 2 0 45.20 4.20
10 2 0 43.00 4.90
-11 -2 0 15.20 3.60
11 2 0 12.30 3.60
-12 -2 0 7.00 3.30
12 2 0 13.00 3.80
-13 -2 0 12.50 4.10
13 2 0 12.50 4.20
12 -3 0 39.00 5.00
11 -3 0 -1.70 2.40
11 -3 0 0.10 2.40
11 -3 0 2.90 2.40
-11 3 0 -0.20 2.50
-11 3 0 1.90 2.80
-11 3 0 0.40 2.40
10 -3 0 116.49 6.40
10 -3 0 116.89 6.30
10 -3 0 114.29 6.70
-10 3 0 121.69 6.60
-10 3 0 124.99 6.50
-10 3 0 108.19 6.70
9 -3 0 749.53 16.80
9 -3 0 761.52 17.60
9 -3 0 731.33 16.90
-9 3 0 747.43 17.40
-9 3 0 757.72 17.30
-9 3 0 761.62 16.80
8 -3 0 656.33 14.80
8 -3 0 660.33 15.40
8 -3 0 642.14 13.90
-8 3 0 674.83 15.10
-8 3 0 657.33 14.70
-8 3 0 654.23 15.30
-8 3 0 650.43 14.00
7 -3 0 105.19 5.30
7 -3 0 116.39 5.00
7 -3 0 105.69 4.20
-7 3 0 102.59 5.30
-7 3 0 114.29 5.00
-7 3 0 106.49 4.90
-7 3 0 107.49 4.40
6 -3 0 36.40 3.20
6 -3 0 39.50 3.10
6 -3 0 43.00 2.60
-6 3 0 37.20 3.10
-6 3 0 41.10 3.40
-6 3 0 39.50 3.10
-6 3 0 39.00 2.60
5 -3 0 4.10 1.10
5 -3 0 4.00 1.50
5 -3 0 0.50 1.40
-5 3 0 2.90 1.40
-5 3 0 4.00 1.60
-5 3 0 3.40 1.20
-5 3 0 0.70 1.20
4 -3 0 28.40 2.30
4 -3 0 29.30 1.90
4 -3 0 30.30 2.60
-4 3 0 24.90 2.20
-4 3 0 28.10 1.90
-4 3 0 30.70 2.60
-4 3 0 26.20 2.20
3 -3 0 365.06 8.00
3 -3 0 370.56 6.90
3 -3 0 373.06 8.30
-3 3 0 371.66 8.10
-3 3 0 366.76 8.10
-3 3 0 364.06 8.30
2 -3 0 719.43 13.20
2 -3 0 699.23 11.80
2 -3 0 710.13 13.10
-2 3 0 706.63 13.20
-2 3 0 718.23 13.10
-2 3 0 691.93 13.00
1 -3 0 8.30 0.80
1 -3 0 8.00 1.10
1 -3 0 6.20 1.10
-1 3 0 6.80 1.10
-1 3 0 7.40 1.10
0 -3 0 1434.56 22.60
0 -3 0 1364.26 23.00
0 -3 0 1375.76 22.30
0 3 0 1355.06 22.50
0 3 0 1341.97 22.90
-1 -3 0 26.10 1.60
-1 -3 0 20.70 1.60
-1 -3 0 21.50 1.20
1 3 0 19.00 1.60
-2 -3 0 65.49 1.70
-2 -3 0 64.59 2.50
-2 -3 0 64.29 2.70
2 3 0 66.49 2.60
-3 -3 0 1391.66 23.40
-3 -3 0 1379.86 24.00
3 3 0 1378.06 23.40
-4 -3 0 108.39 4.40
-4 -3 0 117.89 3.80
4 3 0 114.99 3.90
-5 -3 0 101.89 2.70
-5 -3 0 103.29 4.60
-5 -3 0 99.39 3.70
5 3 0 99.09 3.80
-6 -3 0 18.80 2.00
-6 -3 0 19.00 2.50
-6 -3 0 18.20 1.40
6 3 0 21.00 2.20
6 3 0 19.50 1.60
-7 -3 0 -1.40 1.70
-7 -3 0 2.00 1.40
7 3 0 1.60 1.50
-8 -3 0 144.69 5.60
-8 -3 0 132.69 6.60
8 3 0 137.69 5.70
-9 -3 0 309.17 10.80
-9 -3 0 310.57 10.60
9 3 0 305.37 9.20
-10 -3 0 356.86 11.90
10 3 0 343.47 10.40
-11 -3 0 41.50 5.30
11 3 0 33.10 4.70
-12 -3 0 9.40 3.60
12 3 0 10.00 3.70
-13 -3 0 30.20 5.30
13 3 0 30.50 5.30
12 -4 0 13.30 4.00
11 -4 0 8.80 3.00
11 -4 0 5.10 3.20
11 -4 0 8.90 3.10
-11 4 0 18.10 3.50
-11 4 0 7.80 3.20
10 -4 0 14.90 3.30
10 -4 0 11.80 3.30
10 -4 0 14.30 3.20
-10 4 0 12.90 3.30
-10 4 0 12.40 3.10
-10 4 0 7.90 3.10
9 -4 0 2.00 2.90
9 -4 0 4.50 2.50
-9 4 0 0.60 2.30
-9 4 0 2.50 2.80
-9 4 0 7.40 2.60
8 -4 0 155.38 6.60
8 -4 0 151.18 7.10
-8 4 0 160.08 6.80
-8 4 0 169.28 7.50
-8 4 0 157.48 6.70
7 -4 0 67.29 4.70
7 -4 0 71.39 4.50
-7 4 0 77.39 5.00
-7 4 0 68.19 4.30
-7 4 0 70.49 4.60
-7 4 0 76.79 4.20
6 -4 0 125.49 5.60
6 -4 0 122.29 5.20
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-3 -3 -21 68.99 6.60
3 3 21 54.49 5.80
-4 -3 -21 43.80 5.60
4 3 21 53.49 5.90
-5 -3 -21 7.30 3.20
-5 -3 -21 7.00 3.50
5 3 21 2.70 3.50
-6 -3 -21 24.00 4.40
-6 -3 -21 37.80 5.60
6 3 21 42.40 5.70
-7 -3 -21 118.49 7.90
-7 -3 -21 80.69 7.60
7 3 21 105.99 8.60
-8 -3 -21 32.70 5.10
-8 -3 -21 29.60 5.50
8 3 21 30.90 5.60
6 -4 -21 40.90 5.60
-6 4 21 43.30 6.10
5 -4 -21 136.89 8.40
5 -4 -21 133.29 8.60
-5 4 21 127.19 8.70
4 -4 -21 54.99 5.80
4 -4 -21 54.59 5.70
-4 4 21 50.09 7.30
3 -4 -21 19.90 4.00
2 -4 -21 3.30 2.80
1 -4 -21 -0.20 2.60
-1 4 21 0.00 2.50
0 -4 -21 6.10 3.10
0 4 21 16.60 3.70
-1 -4 -21 36.50 5.00
1 4 21 42.40 5.20
-2 -4 -21 30.50 4.90
2 4 21 28.40 4.70
-3 -4 -21 3.30 2.90
3 4 21 -1.60 3.00
-4 -4 -21 40.80 5.20
-4 -4 -21 37.10 4.70
4 4 21 42.40 5.50
-5 -4 -21 66.29 6.90
-5 -4 -21 49.90 5.30
5 4 21 63.39 6.50
-6 -4 -21 64.89 6.20
-6 -4 -21 63.89 7.00
6 4 21 62.19 6.70
-7 -4 -21 29.80 5.40
-7 -4 -21 21.60 4.40
7 4 21 29.30 5.30
-8 -4 -21 14.40 4.40
-8 -4 -21 17.70 4.20
8 4 21 12.50 4.70
5 -5 -21 0.40 3.10
5 -5 -21 -1.10 3.00
-5 5 21 2.60 4.00
4 -5 -21 21.70 4.40
3 -5 -21 40.60 5.50
2 -5 -21 5.30 3.10
1 -5 -21 1.50 2.90
0 -5 -21 -1.00 2.60
-1 -5 -21 0.30 2.80
1 5 21 -1.30 2.60
-2 -5 -21 6.40 3.20
2 5 21 6.70 3.70
-3 -5 -21 88.49 7.50
3 5 21 83.09 7.10
-4 -5 -21 164.08 9.20
-4 -5 -21 172.88 8.50
4 5 21 182.48 9.70
-5 -5 -21 141.99 8.20
-5 -5 -21 162.18 9.40
5 5 21 169.88 9.30
-6 -5 -21 72.79 7.40
-6 -5 -21 65.29 6.20
6 5 21 83.99 7.40
-7 -5 -21 1.80 2.80
-7 -5 -21 1.30 3.30
7 5 21 -3.80 3.30
-8 -5 -21 14.50 4.10
-8 -5 -21 16.40 4.60
8 5 21 16.90 4.90
5 -6 -21 56.99 6.20
5 -6 -21 47.80 6.20
-5 6 21 64.99 6.90
4 -6 -21 24.10 4.80
3 -6 -21 6.10 3.20
2 -6 -21 71.99 6.90
1 -6 -21 160.78 9.00
0 -6 -21 112.19 7.90
-1 -6 -21 2.40 3.10
-2 -6 -21 41.30 5.20
2 6 21 43.40 5.30
-3 -6 -21 146.19 9.00
3 6 21 136.39 8.30
-4 -6 -21 102.89 8.20
-4 -6 -21 86.19 6.90
4 6 21 97.39 7.50
-5 -6 -21 5.70 3.70
-5 -6 -21 6.60 3.30
5 6 21 12.80 4.20
-6 -6 -21 15.90 3.90
-6 -6 -21 11.30 4.10
6 6 21 10.50 4.20
-7 -6 -21 -0.80 2.80
-7 -6 -21 2.30 3.40
7 6 21 -1.70 3.20
-8 -6 -21 7.60 4.00
-8 -6 -21 8.50 4.00
8 6 21 2.60 3.90
5 -7 -21 9.60 4.10
5 -7 -21 11.30 3.80
4 -7 -21 75.09 7.40
3 -7 -21 159.68 9.40
2 -7 -21 100.89 7.90
1 -7 -21 4.10 3.40
0 -7 -21 25.60 4.60
-1 -7 -21 32.20 5.00
-2 -7 -21 -0.20 2.90
-3 -7 -21 69.59 6.80
-3 -7 -21 66.29 5.80
-4 -7 -21 325.97 13.20
-4 -7 -21 325.07 11.90
4 7 21 320.27 12.40
-5 -7 -21 265.97 11.10
-5 -7 -21 269.37 12.00
5 7 21 245.48 11.00
-6 -7 -21 27.80 4.80
-6 -7 -21 36.50 5.40
6 7 21 33.80 5.30
-7 -7 -21 19.30 4.70
-7 -7 -21 16.10 4.40
7 7 21 20.00 4.70
4 -8 -21 1.20 3.30
3 -8 -21 5.40 3.50
2 -8 -21 38.90 5.80
1 -8 -21 121.69 8.70
0 -8 -21 110.89 8.40
-1 -8 -21 0.80 3.00
-2 -8 -21 69.79 7.00
-3 -8 -21 247.78 11.50
-3 -8 -21 238.88 10.40
-4 -8 -21 31.40 5.20
-4 -8 -21 39.10 5.10
-5 -8 -21 11.50 3.80
-5 -8 -21 9.10 3.70
-6 -8 -21 127.29 9.10
-6 -8 -21 120.59 8.50
6 8 21 131.79 8.50
-7 -8 -21 87.29 8.40
3 -9 -21 38.20 6.30
2 -9 -21 123.49 9.00
1 -9 -21 39.40 5.80
0 -9 -21 2.90 3.40
-1 -9 -21 79.59 7.60
-2 -9 -21 76.89 7.50
-2 -9 -21 54.29 6.00
-3 -9 -21 -3.30 2.90
-3 -9 -21 2.90 3.00
-4 -9 -21 6.40 3.40
-4 -9 -21 6.00 3.60
-5 -9 -21 5.20 3.40
-5 -9 -21 -2.20 3.10
-6 -9 -21 -3.70 2.90
1 -10 -21 13.10 4.60
0 -10 -21 44.80 6.20
-1 -10 -21 69.39 7.40
-2 -10 -21 45.50 5.60
-2 -10 -21 49.90 6.40
-3 -10 -21 6.90 3.40
-3 -10 -21 3.60 3.60
-4 -10 -21 34.60 5.60
-4 -10 -21 32.80 5.20
1 -3 22 16.00 6.40
-2 3 -22 26.80 7.20
-3 3 -22 2.60 3.60
-2 -2 22 3.10 4.00
-1 -2 22 133.29 9.80
0 -2 22 197.88 11.20
-1 2 -22 76.29 8.50
1 -2 22 81.89 8.00
-2 2 -22 -0.30 3.20
2 -2 22 -2.70 3.10
-3 2 -22 25.00 4.90
3 -2 22 21.00 4.70
-4 2 -22 0.00 3.30
4 -2 22 0.70 3.70
-3 -1 22 1.80 3.80
-2 -1 22 78.59 7.80
-1 -1 22 47.80 6.30
0 1 -22 -0.90 3.10
0 -1 22 0.30 3.50
-1 1 -22 22.10 4.50
1 -1 22 30.50 5.30
-2 1 -22 86.89 7.60
2 -1 22 83.89 7.70
-3 1 -22 15.00 4.40
3 -1 22 19.80 4.90
-4 1 -22 12.50 4.30
4 -1 22 20.30 4.90
-5 1 -22 0.40 3.20
5 -1 22 3.20 4.00
4 0 -22 65.59 7.50
-4 0 22 65.49 7.60
-3 0 22 12.00 4.20
-2 0 22 14.10 4.20
1 0 -22 45.10 6.10
-1 0 22 36.70 5.60
0 0 -22 38.60 5.10
0 0 22 38.40 5.50
-1 0 -22 6.30 3.10
1 0 22 5.60 3.50
-2 0 -22 12.70 3.80
2 0 22 15.80 4.50
-3 0 -22 129.19 8.70
3 0 22 144.29 9.40
-4 0 -22 116.39 8.80
4 0 22 112.89 8.90
-5 0 -22 129.19 9.30
5 0 22 106.69 9.00
-6 0 -22 6.10 3.80
6 0 22 2.10 4.20
-4 1 22 3.40 3.60
-3 1 22 42.10 5.90
2 -1 -22 8.90 4.50
-2 1 22 6.40 3.70
1 -1 -22 2.50 2.80
-1 1 22 5.20 3.40
0 -1 -22 -0.20 2.60
0 1 22 -0.90 2.90
-1 -1 -22 -0.20 2.60
1 1 22 -3.00 2.70
-2 -1 -22 19.90 4.10
2 1 22 14.70 4.10
-3 -1 -22 12.70 3.80
3 1 22 16.00 4.30
-4 -1 -22 28.10 5.00
4 1 22 27.30 5.40
-5 -1 -22 3.50 3.40
5 1 22 -0.80 3.70
-6 -1 -22 3.90 3.60
6 1 22 6.00 4.30
-7 -1 -22 27.70 4.80
5 -2 -22 44.10 5.90
-4 2 22 9.60 4.30
-3 2 22 10.50 3.80
2 -2 -22 10.10 3.40
-2 2 22 12.00 3.80
1 -2 -22 2.50 2.90
-1 2 22 7.90 3.60
0 -2 -22 10.90 3.50
0 2 22 19.40 4.20
-1 -2 -22 42.10 5.30
1 2 22 51.39 6.00
-2 -2 -22 62.09 6.20
2 2 22 69.39 6.90
-3 -2 -22 95.49 7.60
3 2 22 104.29 8.00
-4 -2 -22 70.59 6.80
4 2 22 85.09 7.60
-5 -2 -22 35.50 5.50
5 2 22 47.10 6.30
-6 -2 -22 0.80 3.30
-6 -2 -22 8.20 3.50
6 2 22 -0.30 3.80
-7 -2 -22 53.19 5.90
-7 -2 -22 44.60 6.60
7 2 22 50.89 6.80
5 -3 -22 157.78 9.30
3 -3 -22 47.50 5.70
2 -3 -22 0.80 2.90
-2 3 22 4.50 3.30
1 -3 -22 -3.10 2.40
-1 3 22 3.00 2.90
0 -3 -22 10.20 3.40
0 3 22 12.00 3.60
-1 -3 -22 17.00 3.90
1 3 22 21.20 4.30
-2 -3 -22 12.50 3.90
2 3 22 14.80 4.10
-3 -3 -22 0.90 2.70
3 3 22 -1.10 3.30
-4 -3 -22 10.10 3.60
4 3 22 2.00 3.70
-5 -3 -22 43.10 5.90
5 3 22 43.90 6.00
-6 -3 -22 42.80 5.30
-6 -3 -22 31.30 5.20
6 3 22 51.69 6.40
-7 -3 -22 5.90 4.00
-7 -3 -22 5.10 3.50
7 3 22 8.50 4.50
5 -4 -22 4.50 3.70
4 -4 -22 9.50 3.70
3 -4 -22 15.60 4.10
2 -4 -22 -0.20 2.70
1 -4 -22 34.00 5.00
-1 4 22 32.80 5.00
0 -4 -22 40.90 5.20
0 4 22 47.00 5.50
-1 -4 -22 34.70 5.00
1 4 22 28.90 4.80
-2 -4 -22 0.50 2.70
2 4 22 -0.10 3.00
-3 -4 -22 -1.10 2.70
3 4 22 -1.10 3.20
-4 -4 -22 18.80 4.30
4 4 22 13.90 4.30
-5 -4 -22 54.49 6.60
-5 -4 -22 48.50 5.40
5 4 22 55.29 6.40
-6 -4 -22 64.49 7.00
-6 -4 -22 48.80 5.50
6 4 22 75.59 7.30
-7 -4 -22 20.80 4.40
-7 -4 -22 22.40 5.10
7 4 22 21.60 5.30
4 -5 -22 118.59 8.60
3 -5 -22 1.00 3.00
2 -5 -22 24.00 4.60
1 -5 -22 28.90 4.80
0 -5 -22 45.10 5.80
-1 -5 -22 10.60 3.70
1 5 22 6.90 3.50
-2 -5 -22 -2.70 2.50
2 5 22 0.30 3.30
-3 -5 -22 34.90 5.20
3 5 22 34.40 5.30
-4 -5 -22 88.09 7.70
4 5 22 89.89 7.60
-5 -5 -22 116.59 8.70
-5 -5 -22 96.49 7.40
5 5 22 109.69 8.40
-6 -5 -22 8.70 4.10
-6 -5 -22 16.80 4.10
6 5 22 9.70 4.20
-7 -5 -22 5.20 3.40
-7 -5 -22 5.30 3.70
7 5 22 5.60 4.10
4 -6 -22 33.40 5.40
3 -6 -22 49.10 6.20
2 -6 -22 8.60 3.70
1 -6 -22 -0.50 2.90
0 -6 -22 10.10 4.00
-1 -6 -22 11.90 4.00
-2 -6 -22 -0.80 3.00
-3 -6 -22 66.79 7.00
3 6 22 68.69 6.80
-4 -6 -22 298.17 12.80
-4 -6 -22 290.67 12.50
4 6 22 292.47 12.40
-5 -6 -22 253.67 11.00
-5 -6 -22 271.37 12.40
5 6 22 268.17 11.70
-6 -6 -22 28.00 5.20
-6 -6 -22 27.10 4.80
6 6 22 26.10 5.00
-7 -6 -22 19.40 4.90
-7 -6 -22 24.30 4.70
7 6 22 32.60 5.70
4 -7 -22 3.80 3.80
3 -7 -22 31.50 5.30
2 -7 -22 99.09 8.20
1 -7 -22 108.79 8.40
0 -7 -22 58.09 6.70
-1 -7 -22 9.30 3.80
-2 -7 -22 128.79 9.00
-3 -7 -22 337.07 13.60
-4 -7 -22 60.09 7.00
-4 -7 -22 62.59 6.10
4 7 22 70.59 7.40
-5 -7 -22 9.10 3.70
-5 -7 -22 3.50 3.50
5 7 22 9.10 4.20
-6 -7 -22 72.39 7.60
-6 -7 -22 69.89 6.80
6 7 22 63.39 6.80
3 -8 -22 54.99 8.50
2 -8 -22 84.19 8.10
1 -8 -22 59.29 6.90
0 -8 -22 -4.80 2.70
-1 -8 -22 25.30 4.90
-2 -8 -22 22.40 4.90
-3 -8 -22 10.60 4.00
-4 -8 -22 99.09 8.50
-4 -8 -22 109.39 7.90
-5 -8 -22 41.40 6.20
-5 -8 -22 57.29 6.20
1 -9 -22 5.50 4.10
0 -9 -22 0.00 3.20
-1 -9 -22 38.20 5.70
-2 -9 -22 108.79 8.90
-3 -9 -22 36.90 5.60
-3 -9 -22 29.00 4.80
-4 -9 -22 3.30 3.40
-4 -9 -22 7.00 3.40
-1 -1 23 152.28 10.10
0 -1 23 249.28 12.30
-1 1 -23 58.09 6.40
1 -1 23 78.49 7.90
-2 1 -23 0.50 3.40
2 -1 23 4.40 3.90
-3 1 -23 68.29 7.30
3 -1 23 57.69 7.60
-4 1 -23 65.79 7.20
-2 0 23 23.10 5.10
-1 0 23 22.90 4.90
0 0 -23 -1.40 2.70
0 0 23 5.10 3.70
-1 0 -23 16.00 4.20
1 0 23 9.50 4.10
-2 0 -23 17.00 4.40
2 0 23 20.90 4.90
-3 0 -23 6.80 3.90
3 0 23 11.30 4.20
-4 0 -23 6.70 3.90
4 0 23 16.90 4.80
-5 0 -23 1.60 4.30
-3 1 23 5.60 3.80
-2 1 23 16.60 4.40
1 -1 -23 2.00 3.00
-1 1 23 2.30 3.40
0 -1 -23 -1.30 2.80
0 1 23 -1.50 3.10
-1 -1 -23 34.50 5.10
1 1 23 42.10 5.80
-2 -1 -23 41.20 5.60
2 1 23 39.00 5.70
-3 -1 -23 31.30 5.20
3 1 23 39.00 5.70
-4 -1 -23 58.59 6.40
4 1 23 60.49 7.00
-5 -1 -23 40.50 5.90
5 1 23 42.70 6.60
-3 2 23 12.10 4.50
2 -2 -23 19.30 4.40
-2 2 23 15.10 4.20
1 -2 -23 0.60 2.90
-1 2 23 4.30 3.50
0 -2 -23 9.30 3.50
0 2 23 5.50 3.40
-1 -2 -23 -3.20 2.70
1 2 23 -1.20 3.10
-2 -2 -23 5.80 3.30
2 2 23 3.90 3.80
-3 -2 -23 0.90 2.90
3 2 23 10.40 4.10
-4 -2 -23 12.30 3.90
4 2 23 11.70 4.30
-5 -2 -23 2.40 3.30
5 2 23 -2.60 3.70
6 2 23 9.30 6.40
3 -3 -23 2.90 3.30
2 -3 -23 0.40 2.90
-2 3 23 -1.70 3.20
1 -3 -23 32.80 5.10
-1 3 23 31.90 5.30
0 -3 -23 87.19 7.60
0 3 23 95.79 7.80
-1 -3 -23 128.99 8.40
1 3 23 115.99 8.20
-2 -3 -23 45.20 5.80
2 3 23 59.49 6.50
-3 -3 -23 14.50 4.00
3 3 23 10.20 4.20
-4 -3 -23 4.90 3.30
4 3 23 -2.60 3.50
-5 -3 -23 4.50 3.70
5 3 23 2.80 4.20
-6 -3 -23 29.30 6.10
6 3 23 44.80 6.50
3 -4 -23 55.99 6.50
2 -4 -23 3.10 3.50
1 -4 -23 64.19 6.60
0 -4 -23 107.69 8.10
0 4 23 104.79 7.70
-1 -4 -23 16.00 4.30
1 4 23 16.40 4.10
-2 -4 -23 -1.20 2.70
2 4 23 -2.10 3.10
-3 -4 -23 19.50 4.30
3 4 23 11.90 4.30
-4 -4 -23 36.80 5.60
4 4 23 27.50 5.20
-5 -4 -23 42.50 5.80
5 4 23 56.59 6.70
-6 -4 -23 9.60 4.40
-6 -4 -23 7.60 3.70
6 4 23 15.30 4.80
3 -5 -23 28.50 5.10
2 -5 -23 -0.90 3.00
1 -5 -23 22.50 4.70
0 -5 -23 53.69 6.10
-1 -5 -23 12.30 3.80
1 5 23 12.00 4.00
-2 -5 -23 1.40 3.10
2 5 23 -2.70 3.10
-3 -5 -23 26.50 4.90
3 5 23 18.70 4.90
-4 -5 -23 99.29 8.60
4 5 23 79.79 7.50
-5 -5 -23 127.49 9.20
5 5 23 132.29 9.20
-6 -5 -23 26.80 6.60
-6 -5 -23 21.80 4.50
6 5 23 27.50 5.50
3 -6 -23 2.40 3.50
2 -6 -23 34.10 5.40
1 -6 -23 29.40 5.10
0 -6 -23 9.80 3.80
-1 -6 -23 -1.70 3.00
-2 -6 -23 51.19 6.30
-3 -6 -23 174.38 10.30
3 6 23 184.18 10.30
-4 -6 -23 76.59 7.50
4 6 23 82.49 7.50
-5 -6 -23 8.20 3.70
-5 -6 -23 2.50 3.40
5 6 23 1.20 3.80
2 -7 -23 20.10 4.80
1 -7 -23 8.10 3.80
0 -7 -23 0.80 3.10
-1 -7 -23 3.00 3.40
-2 -7 -23 1.80 3.30
-3 -7 -23 61.79 7.00
-4 -7 -23 146.09 9.90
-5 -7 -23 81.79 8.60
-5 -7 -23 101.39 7.90
5 7 23 94.39 8.10
0 -8 -23 -2.30 3.10
-1 -8 -23 35.40 5.60
-2 -8 -23 146.79 10.00
-3 -8 -23 108.39 9.00
-4 -8 -23 3.10 4.10
-1 0 -24 11.80 4.10
1 -1 -24 2.50 3.80
0 -1 -24 18.60 4.40
0 1 24 16.10 4.50
-1 -1 -24 13.60 4.20
1 1 24 15.10 4.50
-2 -1 -24 0.50 3.40
2 1 24 0.90 3.50
-3 -1 -24 0.40 3.20
3 1 24 -0.80 3.70
1 -2 -24 7.80 3.70
-1 2 24 13.40 4.40
0 -2 -24 66.19 6.80
0 2 24 59.69 6.80
-1 -2 -24 76.69 7.20
1 2 24 74.99 7.20
-2 -2 -24 20.20 4.70
2 2 24 29.70 5.30
-3 -2 -24 -3.20 2.90
3 2 24 2.30 3.40
-4 -2 -24 -0.20 3.60
4 2 24 0.50 3.80
2 -3 -24 26.50 4.90
1 -3 -24 114.69 8.50
-1 3 24 101.69 8.70
0 -3 -24 101.99 8.30
0 3 24 117.49 9.00
-1 -3 -24 18.00 4.60
1 3 24 16.30 4.30
-2 -3 -24 -0.20 3.10
2 3 24 5.80 3.80
-3 -3 -24 -1.20 3.00
3 3 24 -0.60 3.40
-4 -3 -24 1.90 3.40
4 3 24 -3.70 3.70
2 -4 -24 9.80 4.00
1 -4 -24 30.00 5.10
0 -4 -24 124.69 9.10
0 4 24 128.59 8.90
-1 -4 -24 133.59 8.90
1 4 24 137.19 9.20
-2 -4 -24 20.50 4.70
2 4 24 10.20 4.30
-3 -4 -24 7.20 3.80
3 4 24 1.80 3.70
-4 -4 -24 36.40 6.30
4 4 24 32.40 5.90
1 -5 -24 75.99 7.40
0 -5 -24 27.70 5.00
-1 -5 -24 -1.00 3.10
-2 -5 -24 20.20 4.70
2 5 24 9.90 4.00
-3 -5 -24 44.00 6.00
3 5 24 28.60 5.50
-4 -5 -24 22.70 8.40
4 5 24 25.00 5.30
1 -6 -24 8.90 4.10
0 -6 -24 11.60 4.20
-1 -6 -24 4.90 3.60
-2 -6 -24 -1.70 2.80
-3 -6 -24 18.30 5.90
3 6 24 30.60 8.00
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 9995
_shelx_res_file
;
TITL mo_S1N3202_0m_a.res in P-1
mo_s1n3202_0m_a_sq.res
created by SHELXL-2018/3 at 19:23:56 on 19-Apr-2024
REM Old TITL mo_S1N3202_0m in P-1
REM SHELXT solution in P-1: R1 0.095, Rweak 0.004, Alpha 0.052
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C67 Fe6 Mo2 N24 S6 Si2
CELL 0.71073 10.689 11.3213 19.0298 75.306 84.362 86.829
ZERR 2 0.006 0.0064 0.0107 0.007 0.007 0.007
LATT 1
SFAC C H B Fe Mo N S Si
UNIT 52 102 2 6 2 34 6 2
SIMU 0.01 0.02 2 N2 > N10
L.S. 5 0 23
PLAN 16
SIZE 0.01 0.01 0.02
TEMP 23
CONF
MORE -1
BOND $H
ABIN
fmap 2
acta
OMIT -2 2 1
OMIT 0 2 1
REM
REM
REM
WGHT 0.036100 0.604800
FVAR 0.39980
MO1 5 0.376875 0.193442 0.701872 11.00000 0.02915 0.03079 =
0.02823 -0.01069 -0.00491 0.00145
FE1 4 0.352802 0.341951 0.798442 11.00000 0.03339 0.03888 =
0.03479 -0.01577 -0.00428 0.00628
FE2 4 0.510337 0.151594 0.825866 11.00000 0.03843 0.03578 =
0.03790 -0.01174 -0.01024 0.00523
FE3 4 0.565539 0.343117 0.717987 11.00000 0.03283 0.03801 =
0.03821 -0.01491 -0.00218 -0.00029
S1 7 0.375711 0.409340 0.674545 11.00000 0.03916 0.03288 =
0.03568 -0.00851 -0.00612 0.00267
S2 7 0.296655 0.144134 0.825694 11.00000 0.03818 0.04343 =
0.03111 -0.00770 -0.00264 -0.00300
S3 7 0.594721 0.145225 0.711345 11.00000 0.03326 0.04215 =
0.04508 -0.02111 -0.00642 0.00725
SI1 8 0.596449 0.377020 0.885996 11.00000 0.04294 0.04444 =
0.04230 -0.02282 -0.01289 0.00742
N1 6 0.526347 0.321020 0.821949 11.00000 0.03536 0.04067 =
0.03886 -0.01987 -0.00802 0.00425
N2 6 0.254206 0.450454 0.847827 11.00000 0.05623 0.07721 =
0.06427 -0.04430 -0.00968 0.02339
N3 6 0.242829 0.478294 0.903284 11.00000 0.04752 0.05757 =
0.05909 -0.02966 -0.00907 0.01499
N4 6 0.226606 0.510729 0.956059 11.00000 0.09636 0.11980 =
0.07678 -0.06370 -0.02061 0.03434
N5 6 0.595014 0.040500 0.902538 11.00000 0.07326 0.05280 =
0.06345 -0.00886 -0.03383 0.01002
N6 6 0.651285 0.038341 0.952304 11.00000 0.05086 0.06034 =
0.04053 -0.00207 -0.00562 0.01389
N7 6 0.711608 0.032809 1.000510 11.00000 0.08880 0.11378 =
0.05179 -0.00730 -0.02534 0.01928
N8 6 0.702833 0.449650 0.678383 11.00000 0.05405 0.05854 =
0.07045 -0.02229 0.00611 -0.02083
N9 6 0.740253 0.539353 0.685044 11.00000 0.09820 0.06241 =
0.07728 -0.01451 -0.01512 -0.02534
N10 6 0.784401 0.625780 0.690703 11.00000 0.23877 0.10406 =
0.16529 -0.03936 -0.03247 -0.08547
N11 6 0.174545 0.210222 0.671999 11.00000 0.03120 0.04128 =
0.03459 -0.01388 -0.00532 0.00037
N12 6 0.140306 0.146052 0.624438 11.00000 0.03339 0.04147 =
0.03813 -0.01437 -0.01063 -0.00048
N13 6 0.349946 -0.008517 0.707288 11.00000 0.04467 0.03397 =
0.04009 -0.01182 -0.01236 0.00092
N14 6 0.283222 -0.037960 0.655793 11.00000 0.03897 0.03772 =
0.04103 -0.01740 -0.00812 -0.00064
N15 6 0.414624 0.207264 0.581261 11.00000 0.03831 0.04424 =
0.03000 -0.01381 -0.00347 -0.00218
N16 6 0.346043 0.137372 0.549640 11.00000 0.04179 0.04837 =
0.03271 -0.01893 -0.00578 -0.00318
C1 1 0.578341 0.546217 0.861713 11.00000 0.07213 0.05116 =
0.07701 -0.03581 -0.01464 0.00728
AFIX 137
H1A 2 0.611474 0.578126 0.812136 11.00000 -1.50000
H1B 2 0.623358 0.578596 0.893520 11.00000 -1.50000
H1C 2 0.490828 0.569406 0.866928 11.00000 -1.50000
AFIX 0
C2 1 0.766892 0.332662 0.882121 11.00000 0.04639 0.06150 =
0.08014 -0.02386 -0.01999 0.00566
AFIX 137
H2A 2 0.776677 0.245323 0.897247 11.00000 -1.50000
H2B 2 0.807741 0.368582 0.914024 11.00000 -1.50000
H2C 2 0.804121 0.361215 0.833093 11.00000 -1.50000
AFIX 0
C3 1 0.516590 0.312861 0.978323 11.00000 0.07832 0.08601 =
0.04285 -0.02613 -0.00709 0.01825
AFIX 137
H3A 2 0.431839 0.345395 0.980566 11.00000 -1.50000
H3B 2 0.561231 0.334619 1.014358 11.00000 -1.50000
H3C 2 0.515542 0.225503 0.987630 11.00000 -1.50000
AFIX 0
C4 1 0.062795 0.358788 0.737460 11.00000 0.03705 0.05981 =
0.05959 -0.02867 -0.00280 0.00973
AFIX 137
H4A 2 -0.021138 0.392982 0.740781 11.00000 -1.50000
H4B 2 0.120560 0.423202 0.717294 11.00000 -1.50000
H4C 2 0.084442 0.315666 0.785218 11.00000 -1.50000
AFIX 0
C5 1 0.069785 0.272983 0.689652 11.00000 0.03254 0.04420 =
0.04194 -0.01169 -0.00341 0.00219
C6 1 -0.029929 0.247058 0.654361 11.00000 0.03047 0.05808 =
0.05470 -0.01590 -0.00897 0.00466
AFIX 43
H6 2 -0.112202 0.277794 0.657710 11.00000 -1.20000
AFIX 0
C7 1 0.016385 0.168080 0.614063 11.00000 0.03564 0.05016 =
0.04942 -0.01214 -0.01287 -0.00290
C8 1 -0.049568 0.113893 0.564390 11.00000 0.05212 0.08059 =
0.08122 -0.03543 -0.03021 -0.00018
AFIX 137
H8A 2 -0.137189 0.137596 0.567114 11.00000 -1.50000
H8B 2 -0.040632 0.026449 0.578982 11.00000 -1.50000
H8C 2 -0.013188 0.142877 0.515209 11.00000 -1.50000
AFIX 0
C9 1 0.451536 -0.129194 0.818590 11.00000 0.09900 0.03613 =
0.06632 -0.00411 -0.04114 0.00662
AFIX 137
H9A 2 0.529813 -0.088597 0.803667 11.00000 -1.50000
H9B 2 0.467871 -0.214272 0.840157 11.00000 -1.50000
H9C 2 0.403603 -0.093153 0.853637 11.00000 -1.50000
AFIX 0
C10 1 0.378902 -0.116063 0.753715 11.00000 0.05216 0.03465 =
0.04733 -0.01138 -0.01111 0.00106
C11 1 0.330392 -0.211530 0.732031 11.00000 0.05825 0.03095 =
0.05972 -0.01107 -0.00998 0.00035
AFIX 43
H11 2 0.337355 -0.294313 0.754884 11.00000 -1.20000
AFIX 0
C12 1 0.270532 -0.160314 0.670692 11.00000 0.04213 0.03769 =
0.05494 -0.02155 -0.00238 -0.00275
C13 1 0.201694 -0.221753 0.626005 11.00000 0.06592 0.05175 =
0.08055 -0.03428 -0.01723 -0.00426
AFIX 137
H13A 2 0.208509 -0.308701 0.644984 11.00000 -1.50000
H13B 2 0.237628 -0.200302 0.576362 11.00000 -1.50000
H13C 2 0.114672 -0.195770 0.627929 11.00000 -1.50000
AFIX 0
C14 1 0.593112 0.352476 0.536594 11.00000 0.05405 0.06833 =
0.04064 -0.01230 0.00769 -0.01763
AFIX 137
H14A 2 0.653782 0.306889 0.567743 11.00000 -1.50000
H14B 2 0.553101 0.414548 0.558056 11.00000 -1.50000
H14C 2 0.634626 0.390003 0.489801 11.00000 -1.50000
AFIX 0
C15 1 0.496319 0.268388 0.527532 11.00000 0.04050 0.05475 =
0.03443 -0.01327 -0.00038 -0.00258
C16 1 0.480123 0.237181 0.463239 11.00000 0.05651 0.08055 =
0.02976 -0.01772 0.00568 -0.01065
AFIX 43
H16 2 0.524464 0.266948 0.418171 11.00000 -1.20000
AFIX 0
C17 1 0.386378 0.154119 0.478573 11.00000 0.05187 0.07042 =
0.03340 -0.02200 -0.00342 -0.00457
C18 1 0.335844 0.087832 0.429160 11.00000 0.09397 0.11182 =
0.04446 -0.03954 -0.00618 -0.02626
AFIX 137
H18A 2 0.339169 0.001538 0.451014 11.00000 -1.50000
H18B 2 0.385699 0.104993 0.383157 11.00000 -1.50000
H18C 2 0.250263 0.114463 0.421627 11.00000 -1.50000
AFIX 0
B1 3 0.235827 0.062426 0.592922 11.00000 0.04077 0.04434 =
0.03717 -0.01970 -0.00876 -0.00067
AFIX 13
H1 2 0.194700 0.024994 0.560488 11.00000 -1.20000
AFIX 0
N17 6 -0.058167 0.822751 0.861888 11.00000 0.03359 0.04201 =
0.06248 -0.01446 -0.00348 0.00031
C19 1 0.023029 0.718940 0.843639 11.00000 0.04445 0.05921 =
0.09156 -0.03150 -0.00509 0.01250
AFIX 23
H19A 2 0.058171 0.745072 0.793400 11.00000 -1.20000
H19B 2 0.092600 0.703033 0.874210 11.00000 -1.20000
AFIX 0
C20 1 -0.043626 0.600738 0.853164 11.00000 0.06785 0.05551 =
0.11682 -0.04157 -0.02032 0.01331
AFIX 137
H20A 2 -0.113210 0.615106 0.823468 11.00000 -1.50000
H20B 2 -0.073955 0.570685 0.903417 11.00000 -1.50000
H20C 2 0.013988 0.541409 0.838652 11.00000 -1.50000
AFIX 0
C21 1 -0.115074 0.788145 0.940733 11.00000 0.06641 0.05407 =
0.06039 -0.01655 0.00308 -0.00674
AFIX 23
H21A 2 -0.166352 0.856816 0.950127 11.00000 -1.20000
H21B 2 -0.170281 0.720491 0.946621 11.00000 -1.20000
AFIX 0
C22 1 -0.020292 0.752202 0.997587 11.00000 0.14451 0.10921 =
0.07821 -0.02841 -0.04722 0.00608
AFIX 137
H22A 2 0.042863 0.812729 0.987749 11.00000 -1.50000
H22B 2 0.018634 0.674436 0.995761 11.00000 -1.50000
H22C 2 -0.062494 0.746732 1.045169 11.00000 -1.50000
AFIX 0
C23 1 0.026402 0.931199 0.848885 11.00000 0.04741 0.05976 =
0.10376 -0.02864 0.01325 -0.01871
AFIX 23
H23A 2 0.093986 0.908884 0.880721 11.00000 -1.20000
H23B 2 0.064055 0.948195 0.799003 11.00000 -1.20000
AFIX 0
C24 1 -0.039102 1.046319 0.861602 11.00000 0.07730 0.05342 =
0.13833 -0.03337 0.02055 -0.02406
AFIX 137
H24A 2 -0.109205 1.066948 0.832393 11.00000 -1.50000
H24B 2 0.018762 1.111840 0.848318 11.00000 -1.50000
H24C 2 -0.068571 1.033470 0.912190 11.00000 -1.50000
AFIX 0
C25 1 -0.168600 0.852380 0.815859 11.00000 0.05625 0.05503 =
0.07697 -0.01826 -0.02200 0.01171
AFIX 23
H25A 2 -0.219688 0.917170 0.830344 11.00000 -1.20000
H25B 2 -0.219841 0.780891 0.826174 11.00000 -1.20000
AFIX 0
C26 1 -0.133710 0.891524 0.734610 11.00000 0.15520 0.08206 =
0.07365 -0.01304 -0.03359 0.01302
AFIX 137
H26A 2 -0.208837 0.907254 0.709485 11.00000 -1.50000
H26B 2 -0.083986 0.827723 0.719386 11.00000 -1.50000
H26C 2 -0.086142 0.964464 0.723342 11.00000 -1.50000
AFIX 0
HKLF 4
REM mo_S1N3202_0m_a.res in P-1
REM wR2 = 0.0709, GooF = S = 1.021, Restrained GooF = 1.028 for all data
REM R1 = 0.0272 for 8508 Fo > 4sig(Fo) and 0.0371 for all 10181 data
REM 482 parameters refined using 36 restraints
END
WGHT 0.0361 0.6049
REM Highest difference peak 0.341, deepest hole -0.279, 1-sigma level 0.056
Q1 1 0.6819 0.3464 0.8940 11.00000 0.05 0.34
Q2 1 0.3447 0.2564 0.6714 11.00000 0.05 0.32
Q3 1 0.5333 0.0891 0.8731 11.00000 0.05 0.30
Q4 1 0.2652 0.5621 0.9176 11.00000 0.05 0.30
Q5 1 0.4000 0.1258 0.7433 11.00000 0.05 0.29
Q6 1 0.3570 0.3571 0.7139 11.00000 0.05 0.29
Q7 1 0.5354 0.3955 0.6745 11.00000 0.05 0.28
Q8 1 0.5019 0.2648 0.4933 11.00000 0.05 0.28
Q9 1 0.3557 -0.1680 0.7422 11.00000 0.05 0.28
Q10 1 0.3041 0.0890 0.5687 11.00000 0.05 0.27
Q11 1 0.6032 0.2823 0.7540 11.00000 0.05 0.27
Q12 1 0.0845 0.1719 0.6037 11.00000 0.05 0.27
Q13 1 0.3808 0.1665 0.5674 11.00000 0.05 0.27
Q14 1 0.5343 0.0049 0.7307 11.00000 0.05 0.27
Q15 1 0.0006 0.2422 0.6891 11.00000 0.05 0.27
Q16 1 0.4065 0.2015 0.6290 11.00000 0.05 0.26
;
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14 0 1 0.00 0.00
-13 1 1 0.12 0.00
-12 1 1 -0.02 0.00
14 1 1 0.02 0.00
-13 2 1 -0.14 0.00
-12 2 1 -0.06 0.00
-2 2 1 -3.92 0.00
0 2 1 -14.77 0.00
-13 3 1 0.07 0.00
-13 4 1 -0.05 0.00
13 6 1 0.46 0.00
-12 7 1 0.06 0.00
12 8 1 -0.16 0.00
-3 14 1 0.17 0.00
4 14 1 -0.03 0.00
-1 -14 2 -0.28 0.00
0 -14 2 -0.33 0.00
1 -14 2 -0.26 0.00
5 -13 2 -0.23 0.00
-12 -7 2 0.28 0.00
-13 -5 2 0.11 0.00
13 -3 2 0.16 0.00
13 -2 2 -0.04 0.00
13 -1 2 0.01 0.00
-13 0 2 -0.04 0.00
14 0 2 -0.04 0.00
-13 1 2 -0.06 0.00
14 1 2 0.01 0.00
-13 2 2 0.10 0.00
14 2 2 0.06 0.00
-13 3 2 -0.10 0.00
-13 4 2 0.10 0.00
13 6 2 -0.27 0.00
-12 7 2 -0.06 0.00
12 8 2 0.08 0.00
7 12 2 0.59 0.00
-6 13 2 0.06 0.00
7 13 2 -0.38 0.00
-3 14 2 -0.02 0.00
-5 -13 3 0.27 0.00
4 -13 3 0.18 0.00
-7 -12 3 0.02 0.00
8 -11 3 -0.26 0.00
-11 -8 3 -0.07 0.00
11 -8 3 -0.24 0.00
-13 -4 3 -0.52 0.00
13 -1 3 -0.08 0.00
-13 0 3 0.13 0.00
14 0 3 0.07 0.00
-13 1 3 -0.06 0.00
14 1 3 0.00 0.00
-13 2 3 -0.03 0.00
14 2 3 -0.06 0.00
13 6 3 0.10 0.00
12 8 3 0.13 0.00
-6 13 3 -0.12 0.00
7 13 3 0.37 0.00
5 14 3 0.22 0.00
-4 -13 4 -0.06 0.00
6 -12 4 0.33 0.00
-8 -11 4 0.21 0.00
9 -10 4 -0.04 0.00
10 -9 4 -0.27 0.00
-11 -8 4 0.17 0.00
-12 -6 4 -0.15 0.00
-13 -4 4 0.49 0.00
14 0 4 -0.07 0.00
14 1 4 -0.02 0.00
14 2 4 0.08 0.00
-13 4 4 0.13 0.00
13 6 4 0.00 0.00
12 8 4 -0.39 0.00
-6 13 4 0.15 0.00
-4 14 4 0.16 0.00
5 14 4 -0.28 0.00
-3 -13 5 -0.06 0.00
-2 -13 5 -0.16 0.00
3 -13 5 0.16 0.00
-6 -12 5 -0.08 0.00
13 -4 5 0.19 0.00
-13 -3 5 0.15 0.00
14 1 5 0.04 0.00
13 6 5 -0.01 0.00
12 8 5 0.57 0.00
10 11 5 0.34 0.00
-6 13 5 -0.17 0.00
-4 14 5 -0.18 0.00
5 14 5 0.29 0.00
-1 -13 6 0.22 0.00
0 -13 6 0.04 0.00
1 -13 6 -0.20 0.00
-5 -12 6 0.08 0.00
5 -12 6 0.07 0.00
-7 -11 6 0.24 0.00
7 -11 6 0.16 0.00
-11 -7 6 -0.26 0.00
-12 -5 6 -0.19 0.00
-13 -2 6 -0.07 0.00
-13 3 6 -0.03 0.00
13 6 6 -0.01 0.00
10 11 6 -0.27 0.00
-6 13 6 0.15 0.00
-4 14 6 0.16 0.00
-4 -12 7 0.11 0.00
4 -12 7 0.20 0.00
-8 -10 7 0.42 0.00
8 -10 7 0.15 0.00
-9 -9 7 -0.17 0.00
-10 -8 7 -0.40 0.00
10 -8 7 -0.31 0.00
11 -7 7 0.16 0.00
13 -3 7 -0.16 0.00
-13 0 7 0.11 0.00
-13 1 7 -0.21 0.00
-13 2 7 0.14 0.00
-12 6 7 0.09 0.00
13 6 7 0.04 0.00
-11 8 7 0.07 0.00
10 11 7 0.18 0.00
-6 13 7 -0.12 0.00
-4 14 7 -0.13 0.00
-3 -12 8 -0.13 0.00
3 -12 8 -0.24 0.00
6 -11 8 0.31 0.00
-11 -6 8 -0.04 0.00
12 -5 8 0.47 0.00
-12 5 8 0.05 0.00
13 6 8 -0.07 0.00
12 8 8 -0.33 0.00
10 11 8 -0.08 0.00
5 14 8 -0.27 0.00
-1 -12 9 -0.12 0.00
0 -12 9 -0.39 0.00
1 -12 9 -0.41 0.00
-5 -11 9 0.35 0.00
7 -10 9 0.11 0.00
-8 -9 9 -0.17 0.00
-9 -8 9 -0.24 0.00
-10 -7 9 0.16 0.00
11 -6 9 0.37 0.00
-12 -3 9 0.16 0.00
13 -2 9 0.14 0.00
13 5 9 -0.07 0.00
12 8 9 0.17 0.00
-10 9 9 0.06 0.00
-8 11 9 -0.10 0.00
-7 12 9 0.06 0.00
5 14 9 0.29 0.00
-4 -11 10 -0.28 0.00
4 -11 10 0.07 0.00
-6 -10 10 0.10 0.00
8 -9 10 -0.19 0.00
9 -8 10 0.07 0.00
10 -7 10 0.16 0.00
12 -4 10 -0.14 0.00
-12 -1 10 -0.03 0.00
13 -1 10 0.24 0.00
-12 3 10 0.03 0.00
13 5 10 0.11 0.00
-9 10 10 -0.05 0.00
-8 11 10 0.12 0.00
7 13 10 -0.39 0.00
-3 14 10 -0.11 0.00
5 14 10 -0.30 0.00
-2 -11 11 -0.09 0.00
2 -11 11 0.52 0.00
-5 -10 11 -0.38 0.00
-8 -8 11 -0.21 0.00
-9 -7 11 0.22 0.00
11 -5 11 -0.01 0.00
13 0 11 0.27 0.00
13 1 11 -0.24 0.00
13 3 11 -0.11 0.00
13 4 11 0.09 0.00
-11 6 11 -0.05 0.00
-10 8 11 -0.31 0.00
11 9 11 -0.05 0.00
-5 13 11 0.01 0.00
7 13 11 0.30 0.00
4 14 11 0.35 0.00
-4 -10 12 0.35 0.00
-6 -9 12 -0.07 0.00
-7 -8 12 -0.03 0.00
8 -8 12 0.35 0.00
9 -7 12 -0.13 0.00
-9 -6 12 -0.13 0.00
10 -6 12 0.01 0.00
-11 -2 12 0.03 0.00
-11 5 12 -0.12 0.00
12 7 12 0.24 0.00
11 9 12 0.00 0.00
-6 12 12 0.01 0.00
8 12 12 0.26 0.00
-2 14 12 -0.08 0.00
3 14 12 -0.17 0.00
4 14 12 -0.30 0.00
-2 -10 13 -0.02 0.00
3 -10 13 -0.18 0.00
-5 -9 13 0.24 0.00
11 -4 13 -0.12 0.00
-11 0 13 0.13 0.00
-11 1 13 0.00 0.00
-11 2 13 -0.11 0.00
-11 3 13 0.15 0.00
-11 4 13 -0.15 0.00
12 6 13 0.45 0.00
-10 7 13 0.39 0.00
-8 10 13 0.08 0.00
10 10 13 -0.02 0.00
-7 11 13 0.02 0.00
9 11 13 0.17 0.00
-4 13 13 0.01 0.00
6 13 13 -0.15 0.00
-1 14 13 -0.05 0.00
2 14 13 -0.03 0.00
3 14 13 0.15 0.00
4 -9 14 -0.15 0.00
-7 -7 14 -0.05 0.00
8 -7 14 -0.25 0.00
-8 -6 14 0.08 0.00
9 -6 14 0.10 0.00
11 -3 14 -0.08 0.00
12 0 14 0.01 0.00
12 5 14 0.48 0.00
-10 6 14 0.27 0.00
-9 8 14 0.09 0.00
11 8 14 0.11 0.00
0 14 14 0.15 0.00
1 14 14 0.19 0.00
2 14 14 0.03 0.00
-2 -9 15 0.05 0.00
-1 -9 15 -0.12 0.00
2 -9 15 0.27 0.00
4 -8 15 -0.47 0.00
-6 -7 15 0.28 0.00
-7 -6 15 -0.17 0.00
-8 -5 15 0.20 0.00
10 -4 15 -0.07 0.00
11 -2 15 -0.18 0.00
-10 -1 15 0.11 0.00
-10 0 15 -0.04 0.00
12 2 15 -0.14 0.00
12 3 15 -0.02 0.00
-10 4 15 -0.12 0.00
11 7 15 0.04 0.00
-8 9 15 -0.15 0.00
10 9 15 0.15 0.00
-7 10 15 -0.05 0.00
-6 11 15 0.20 0.00
8 11 15 0.00 0.00
7 12 15 -0.12 0.00
5 13 15 -0.27 0.00
-3 -8 16 0.18 0.00
4 -8 16 0.42 0.00
-5 -7 16 -0.48 0.00
-7 -5 16 -0.35 0.00
-8 -4 16 0.37 0.00
10 -3 16 -0.22 0.00
-9 -2 16 0.18 0.00
11 -1 16 -0.15 0.00
-9 6 16 -0.07 0.00
11 6 16 -0.03 0.00
-4 12 16 -0.06 0.00
6 12 16 -0.05 0.00
-2 13 16 0.03 0.00
4 13 16 0.01 0.00
0 -8 17 -0.03 0.00
1 -8 17 -0.04 0.00
5 -7 17 0.06 0.00
-5 -6 17 -0.13 0.00
10 -2 17 -0.14 0.00
-9 0 17 -0.20 0.00
11 1 17 0.11 0.00
-9 4 17 -0.08 0.00
-9 5 17 0.02 0.00
11 5 17 -0.01 0.00
-7 9 17 -0.01 0.00
-6 10 17 -0.20 0.00
-5 11 17 0.10 0.00
7 11 17 0.35 0.00
-3 12 17 0.10 0.00
0 13 17 0.08 0.00
1 13 17 0.18 0.00
2 13 17 0.21 0.00
3 13 17 0.17 0.00
-1 -7 18 -0.21 0.00
2 -7 18 -0.15 0.00
3 -7 18 -0.19 0.00
-4 -6 18 0.08 0.00
8 -4 18 0.13 0.00
-7 -3 18 -0.43 0.00
-8 -1 18 0.02 0.00
-8 6 18 -0.01 0.00
-7 8 18 -0.04 0.00
-4 11 18 0.05 0.00
-2 12 18 0.02 0.00
-2 -6 19 -0.26 0.00
3 -6 19 -0.18 0.00
-4 -5 19 -0.09 0.00
7 -4 19 -0.14 0.00
-6 -3 19 0.23 0.00
8 -3 19 0.14 0.00
9 -1 19 -0.28 0.00
-8 2 19 0.22 0.00
10 2 19 -0.13 0.00
-8 3 19 0.00 0.00
10 4 19 0.00 0.00
10 5 19 -0.17 0.00
-7 7 19 0.02 0.00
8 9 19 0.25 0.00
7 10 19 -0.52 0.00
-3 11 19 0.03 0.00
0 12 19 -0.17 0.00
3 12 19 -0.16 0.00
-2 -5 20 -0.20 0.00
-1 -5 20 -0.15 0.00
4 -5 20 -0.21 0.00
-4 -4 20 -0.17 0.00
-5 -3 20 0.18 0.00
7 -3 20 -0.11 0.00
-7 1 20 0.28 0.00
9 1 20 -0.01 0.00
-7 4 20 0.21 0.00
-7 5 20 -0.22 0.00
9 6 20 -0.38 0.00
8 8 20 0.11 0.00
-3 10 20 0.27 0.00
6 10 20 0.26 0.00
-1 11 20 -0.30 0.00
-2 -4 21 0.03 0.00
-1 -4 21 -0.08 0.00
4 -4 21 -0.21 0.00
8 0 21 -0.08 0.00
-6 1 21 -0.11 0.00
-6 5 21 0.12 0.00
-2 10 21 -0.42 0.00
5 10 21 0.18 0.00
1 11 21 0.31 0.00
2 11 21 0.20 0.00
-1 -3 22 0.02 0.00
0 -3 22 0.02 0.00
-3 -2 22 0.07 0.00
5 -2 22 -0.07 0.00
-4 -1 22 0.16 0.00
6 -1 22 0.19 0.00
-5 1 22 0.05 0.00
-4 3 22 0.08 0.00
-5 5 22 0.13 0.00
7 7 22 -0.04 0.00
6 8 22 0.16 0.00
-2 9 22 -0.35 0.00
5 9 22 0.13 0.00
0 10 22 0.21 0.00
1 10 22 0.20 0.00
2 10 22 0.06 0.00
3 10 22 -0.14 0.00
0 -2 23 -0.04 0.00
1 -2 23 0.08 0.00
2 -2 23 0.25 0.00
-2 -1 23 0.34 0.00
-3 0 23 -0.15 0.00
6 1 23 -0.26 0.00
-4 2 23 -0.01 0.00
-4 3 23 -0.01 0.00
-4 4 23 0.12 0.00
-4 5 23 -0.19 0.00
6 6 23 -0.07 0.00
-3 7 23 0.01 0.00
-2 8 23 -0.04 0.00
-1 8 23 0.13 0.00
0 9 23 0.06 0.00
1 9 23 0.11 0.00
2 9 23 0.05 0.00
0 0 24 -0.11 0.00
2 0 24 0.31 0.00
3 0 24 0.35 0.00
4 1 24 -0.41 0.00
-2 2 24 0.09 0.00
5 3 24 -0.30 0.00
5 4 24 0.11 0.00
-2 5 24 -0.23 0.00
5 5 24 -0.07 0.00
4 6 24 0.18 0.00
0 7 24 0.20 0.00
1 7 24 0.11 0.00
2 7 24 0.00 0.00
3 7 24 -0.11 0.00
1 3 25 0.16 0.00
2 3 25 -0.15 0.00
1 4 25 -0.15 0.00
2 4 25 0.03 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 290122)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 146 40 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 1.110
-2 2 1 5.423
0 2 1 3.609
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL mo_s1n3202_0m_a P -1 R = 0.04
CELL 10.6890 11.3210 19.0300 75.31 84.36 86.83
SPGR P-1
# Solvent Accessible Volume = 146
# Electrons Found in S.A.V. = 40
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 1.000 0.500 0.500 ! 3.90 eA-3
C102 0.920 0.474 0.465 ! 2.59 eA-3
C103 0.123 0.446 0.501 ! 1.95 eA-3
C104 0.019 0.338 0.426 ! 0.86 eA-3
)
;
_shelx_fab_checksum 9511
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
Mo Mo1 0.37687(2) 0.19344(2) 0.70187(2) 0.02871(5) Uani d 1 . .
Fe Fe1 0.35280(3) 0.34195(3) 0.79844(2) 0.03469(7) Uani d 1 . .
Fe Fe2 0.51034(3) 0.15159(3) 0.82587(2) 0.03669(8) Uani d 1 . .
Fe Fe3 0.56554(3) 0.34312(3) 0.71799(2) 0.03547(8) Uani d 1 . .
S S1 0.37571(5) 0.40934(5) 0.67454(3) 0.03587(11) Uani d 1 . .
S S2 0.29666(5) 0.14413(5) 0.82569(3) 0.03783(12) Uani d 1 . .
S S3 0.59472(5) 0.14523(5) 0.71135(3) 0.03843(12) Uani d 1 . .
Si Si1 0.59645(6) 0.37702(6) 0.88600(3) 0.04076(14) Uani d 1 . .
N N1 0.52635(16) 0.32102(16) 0.82195(10) 0.0364(4) Uani d 1 . .
N N2 0.2542(2) 0.4505(2) 0.84783(13) 0.0617(6) Uani d 1 . .
N N3 0.24283(19) 0.47829(19) 0.90328(12) 0.0523(5) Uani d 1 . .
N N4 0.2266(3) 0.5107(3) 0.95606(16) 0.0911(9) Uani d 1 . .
N N5 0.5950(2) 0.0405(2) 0.90254(13) 0.0628(6) Uani d 1 . .
N N6 0.65128(19) 0.0383(2) 0.95230(11) 0.0530(5) Uani d 1 . .
N N7 0.7116(3) 0.0328(3) 1.00051(14) 0.0868(9) Uani d 1 . .
N N8 0.7028(2) 0.4497(2) 0.67838(13) 0.0599(6) Uani d 1 . .
N N9 0.7403(3) 0.5394(3) 0.68504(15) 0.0784(7) Uani d 1 . .
N N10 0.7844(5) 0.6258(4) 0.6907(3) 0.164(2) Uani d 1 . .
N N11 0.17455(15) 0.21022(16) 0.67200(9) 0.0348(4) Uani d 1 . .
N N12 0.14031(15) 0.14605(16) 0.62444(9) 0.0364(4) Uani d 1 . .
N N13 0.34995(16) -0.00852(16) 0.70729(10) 0.0386(4) Uani d 1 . .
N N14 0.28322(16) -0.03796(16) 0.65579(10) 0.0376(4) Uani d 1 . .
N N15 0.41462(16) 0.20726(16) 0.58126(9) 0.0366(4) Uani d 1 . .
N N16 0.34604(16) 0.13737(17) 0.54964(9) 0.0391(4) Uani d 1 . .
C C1 0.5783(3) 0.5462(2) 0.86171(17) 0.0630(7) Uani d 1 . .
H H1A 0.611474 0.578126 0.812136 0.094 Uiso calc 1 . .
H H1B 0.623358 0.578596 0.893520 0.094 Uiso calc 1 . .
H H1C 0.490828 0.569406 0.866928 0.094 Uiso calc 1 . .
C C2 0.7669(2) 0.3327(3) 0.88212(17) 0.0609(7) Uani d 1 . .
H H2A 0.776677 0.245323 0.897247 0.091 Uiso calc 1 . .
H H2B 0.807741 0.368582 0.914024 0.091 Uiso calc 1 . .
H H2C 0.804121 0.361215 0.833093 0.091 Uiso calc 1 . .
C C3 0.5166(3) 0.3129(3) 0.97832(14) 0.0679(8) Uani d 1 . .
H H3A 0.431839 0.345395 0.980566 0.102 Uiso calc 1 . .
H H3B 0.561231 0.334619 1.014358 0.102 Uiso calc 1 . .
H H3C 0.515542 0.225503 0.987630 0.102 Uiso calc 1 . .
C C4 0.0628(2) 0.3588(2) 0.73746(14) 0.0502(6) Uani d 1 . .
H H4A -0.021138 0.392982 0.740781 0.075 Uiso calc 1 . .
H H4B 0.120560 0.423202 0.717294 0.075 Uiso calc 1 . .
H H4C 0.084442 0.315666 0.785218 0.075 Uiso calc 1 . .
C C5 0.06979(19) 0.2730(2) 0.68965(12) 0.0395(5) Uani d 1 . .
C C6 -0.0299(2) 0.2471(2) 0.65436(13) 0.0473(6) Uani d 1 . .
H H6 -0.112202 0.277794 0.657710 0.057 Uiso calc 1 . .
C C7 0.0164(2) 0.1681(2) 0.61406(13) 0.0444(5) Uani d 1 . .
C C8 -0.0496(2) 0.1139(3) 0.56439(17) 0.0670(8) Uani d 1 . .
H H8A -0.137189 0.137596 0.567114 0.100 Uiso calc 1 . .
H H8B -0.040632 0.026449 0.578982 0.100 Uiso calc 1 . .
H H8C -0.013188 0.142877 0.515209 0.100 Uiso calc 1 . .
C C9 0.4515(3) -0.1292(2) 0.81859(16) 0.0667(8) Uani d 1 . .
H H9A 0.529813 -0.088597 0.803667 0.100 Uiso calc 1 . .
H H9B 0.467871 -0.214272 0.840157 0.100 Uiso calc 1 . .
H H9C 0.403603 -0.093153 0.853637 0.100 Uiso calc 1 . .
C C10 0.3789(2) -0.1161(2) 0.75371(13) 0.0441(5) Uani d 1 . .
C C11 0.3304(2) -0.2115(2) 0.73203(14) 0.0494(6) Uani d 1 . .
H H11 0.337355 -0.294313 0.754884 0.059 Uiso calc 1 . .
C C12 0.2705(2) -0.1603(2) 0.67069(13) 0.0432(5) Uani d 1 . .
C C13 0.2017(3) -0.2218(2) 0.62601(17) 0.0620(7) Uani d 1 . .
H H13A 0.208509 -0.308701 0.644984 0.093 Uiso calc 1 . .
H H13B 0.237628 -0.200302 0.576362 0.093 Uiso calc 1 . .
H H13C 0.114672 -0.195770 0.627929 0.093 Uiso calc 1 . .
C C14 0.5931(2) 0.3525(3) 0.53659(14) 0.0548(6) Uani d 1 . .
H H14A 0.653782 0.306889 0.567743 0.082 Uiso calc 1 . .
H H14B 0.553101 0.414548 0.558056 0.082 Uiso calc 1 . .
H H14C 0.634626 0.390003 0.489801 0.082 Uiso calc 1 . .
C C15 0.4963(2) 0.2684(2) 0.52753(12) 0.0430(5) Uani d 1 . .
C C16 0.4801(2) 0.2372(3) 0.46324(13) 0.0552(6) Uani d 1 . .
H H16 0.524464 0.266948 0.418171 0.066 Uiso calc 1 . .
C C17 0.3864(2) 0.1541(3) 0.47857(12) 0.0502(6) Uani d 1 . .
C C18 0.3358(3) 0.0878(3) 0.42916(15) 0.0789(10) Uani d 1 . .
H H18A 0.339169 0.001538 0.451014 0.118 Uiso calc 1 . .
H H18B 0.385699 0.104993 0.383157 0.118 Uiso calc 1 . .
H H18C 0.250263 0.114463 0.421627 0.118 Uiso calc 1 . .
B B1 0.2358(2) 0.0624(2) 0.59292(13) 0.0387(5) Uani d 1 . .
H H1 0.194700 0.024994 0.560488 0.046 Uiso calc 1 . .
N N17 -0.05817(17) 0.82275(17) 0.86189(12) 0.0459(5) Uani d 1 . .
C C19 0.0230(2) 0.7189(2) 0.84364(18) 0.0634(7) Uani d 1 . .
H H19A 0.058171 0.745072 0.793400 0.076 Uiso calc 1 . .
H H19B 0.092600 0.703033 0.874210 0.076 Uiso calc 1 . .
C C20 -0.0436(3) 0.6007(3) 0.8532(2) 0.0762(9) Uani d 1 . .
H H20A -0.113210 0.615106 0.823468 0.114 Uiso calc 1 . .
H H20B -0.073955 0.570685 0.903417 0.114 Uiso calc 1 . .
H H20C 0.013988 0.541409 0.838652 0.114 Uiso calc 1 . .
C C21 -0.1151(3) 0.7881(3) 0.94073(15) 0.0603(7) Uani d 1 . .
H H21A -0.166352 0.856816 0.950127 0.072 Uiso calc 1 . .
H H21B -0.170281 0.720491 0.946621 0.072 Uiso calc 1 . .
C C22 -0.0203(4) 0.7522(4) 0.9976(2) 0.1076(13) Uani d 1 . .
H H22A 0.042863 0.812729 0.987749 0.161 Uiso calc 1 . .
H H22B 0.018634 0.674436 0.995761 0.161 Uiso calc 1 . .
H H22C -0.062494 0.746732 1.045169 0.161 Uiso calc 1 . .
C C23 0.0264(2) 0.9312(3) 0.84888(19) 0.0695(8) Uani d 1 . .
H H23A 0.093986 0.908884 0.880721 0.083 Uiso calc 1 . .
H H23B 0.064055 0.948195 0.799003 0.083 Uiso calc 1 . .
C C24 -0.0391(3) 1.0463(3) 0.8616(2) 0.0892(11) Uani d 1 . .
H H24A -0.109205 1.066948 0.832393 0.134 Uiso calc 1 . .
H H24B 0.018762 1.111840 0.848318 0.134 Uiso calc 1 . .
H H24C -0.068571 1.033470 0.912190 0.134 Uiso calc 1 . .
C C25 -0.1686(2) 0.8524(3) 0.81586(16) 0.0618(7) Uani d 1 . .
H H25A -0.219688 0.917170 0.830344 0.074 Uiso calc 1 . .
H H25B -0.219841 0.780891 0.826174 0.074 Uiso calc 1 . .
C C26 -0.1337(4) 0.8915(3) 0.73461(19) 0.1038(13) Uani d 1 . .
H H26A -0.208837 0.907254 0.709485 0.156 Uiso calc 1 . .
H H26B -0.083986 0.827723 0.719386 0.156 Uiso calc 1 . .
H H26C -0.086142 0.964464 0.723342 0.156 Uiso calc 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
Mo1 0.02915(9) 0.03079(9) 0.02823(9) 0.00145(6) -0.00491(6) -0.01069(7)
Fe1 0.03339(15) 0.03888(16) 0.03479(16) 0.00628(12) -0.00428(12) -0.01577(13)
Fe2 0.03843(16) 0.03578(16) 0.03790(17) 0.00523(12) -0.01024(13) -0.01174(13)
Fe3 0.03283(15) 0.03801(16) 0.03821(17) -0.00029(12) -0.00218(12) -0.01491(13)
S1 0.0392(3) 0.0329(3) 0.0357(3) 0.0027(2) -0.0061(2) -0.0085(2)
S2 0.0382(3) 0.0434(3) 0.0311(3) -0.0030(2) -0.0026(2) -0.0077(2)
S3 0.0333(3) 0.0422(3) 0.0451(3) 0.0073(2) -0.0064(2) -0.0211(2)
Si1 0.0429(3) 0.0444(3) 0.0423(3) 0.0074(3) -0.0129(3) -0.0228(3)
N1 0.0354(9) 0.0407(10) 0.0389(10) 0.0042(7) -0.0080(7) -0.0199(8)
N2 0.0562(12) 0.0772(15) 0.0643(14) 0.0234(11) -0.0097(11) -0.0443(13)
N3 0.0475(11) 0.0576(13) 0.0591(13) 0.0150(9) -0.0091(10) -0.0297(11)
N4 0.096(2) 0.120(2) 0.0768(18) 0.0343(18) -0.0206(15) -0.0637(18)
N5 0.0733(15) 0.0528(13) 0.0634(15) 0.0100(11) -0.0338(12) -0.0089(11)
N6 0.0509(12) 0.0603(13) 0.0405(11) 0.0139(10) -0.0056(9) -0.0021(10)
N7 0.0888(19) 0.114(2) 0.0518(15) 0.0193(17) -0.0253(14) -0.0073(15)
N8 0.0541(12) 0.0585(14) 0.0704(15) -0.0208(11) 0.0061(11) -0.0223(12)
N9 0.098(2) 0.0624(16) 0.0773(18) -0.0253(15) -0.0151(15) -0.0145(14)
N10 0.239(5) 0.104(3) 0.165(4) -0.085(3) -0.032(4) -0.039(3)
N11 0.0312(8) 0.0413(10) 0.0346(9) 0.0004(7) -0.0053(7) -0.0139(8)
N12 0.0334(9) 0.0415(10) 0.0381(10) -0.0005(7) -0.0106(7) -0.0144(8)
N13 0.0447(10) 0.0340(9) 0.0401(10) 0.0009(8) -0.0124(8) -0.0118(8)
N14 0.0390(9) 0.0377(10) 0.0410(10) -0.0006(7) -0.0081(8) -0.0174(8)
N15 0.0383(9) 0.0442(10) 0.0300(9) -0.0022(8) -0.0035(7) -0.0138(8)
N16 0.0418(10) 0.0484(11) 0.0327(9) -0.0032(8) -0.0058(7) -0.0189(8)
C1 0.0721(18) 0.0512(15) 0.0770(19) 0.0073(13) -0.0146(15) -0.0358(14)
C2 0.0464(14) 0.0615(17) 0.080(2) 0.0057(12) -0.0200(13) -0.0239(15)
C3 0.0783(19) 0.086(2) 0.0428(15) 0.0183(16) -0.0071(13) -0.0261(14)
C4 0.0371(12) 0.0598(15) 0.0596(15) 0.0097(11) -0.0028(11) -0.0287(13)
C5 0.0325(10) 0.0442(12) 0.0419(12) 0.0022(9) -0.0034(9) -0.0117(10)
C6 0.0305(11) 0.0581(15) 0.0547(14) 0.0047(10) -0.0090(10) -0.0159(12)
C7 0.0356(11) 0.0502(13) 0.0494(13) -0.0029(10) -0.0129(10) -0.0121(11)
C8 0.0521(15) 0.081(2) 0.081(2) -0.0002(14) -0.0302(14) -0.0354(17)
C9 0.099(2) 0.0361(13) 0.0663(18) 0.0066(13) -0.0411(16) -0.0041(12)
C10 0.0522(13) 0.0347(11) 0.0473(13) 0.0011(10) -0.0111(10) -0.0114(10)
C11 0.0583(14) 0.0310(11) 0.0597(15) 0.0003(10) -0.0100(12) -0.0111(11)
C12 0.0421(12) 0.0377(12) 0.0549(14) -0.0028(9) -0.0024(10) -0.0216(11)
C13 0.0659(17) 0.0518(15) 0.081(2) -0.0043(13) -0.0172(15) -0.0343(14)
C14 0.0540(14) 0.0683(17) 0.0406(13) -0.0176(13) 0.0077(11) -0.0123(12)
C15 0.0405(12) 0.0547(14) 0.0344(12) -0.0026(10) -0.0004(9) -0.0133(10)
C16 0.0565(15) 0.0805(19) 0.0298(12) -0.0107(13) 0.0057(10) -0.0177(12)
C17 0.0519(14) 0.0704(17) 0.0334(12) -0.0046(12) -0.0034(10) -0.0220(12)
C18 0.094(2) 0.112(3) 0.0445(16) -0.026(2) -0.0062(15) -0.0395(17)
B1 0.0408(13) 0.0443(14) 0.0372(13) -0.0007(10) -0.0088(10) -0.0197(11)
N17 0.0336(9) 0.0420(10) 0.0625(13) 0.0003(8) -0.0035(9) -0.0145(9)
C19 0.0444(14) 0.0592(17) 0.092(2) 0.0125(12) -0.0051(14) -0.0315(15)
C20 0.0679(18) 0.0555(17) 0.117(3) 0.0133(14) -0.0203(18) -0.0416(18)
C21 0.0664(17) 0.0541(16) 0.0604(17) -0.0067(13) 0.0031(13) -0.0165(13)
C22 0.145(4) 0.109(3) 0.078(2) 0.006(3) -0.047(2) -0.028(2)
C23 0.0474(15) 0.0598(17) 0.104(2) -0.0187(13) 0.0132(15) -0.0286(17)
C24 0.077(2) 0.0534(18) 0.138(3) -0.0241(16) 0.021(2) -0.033(2)
C25 0.0562(15) 0.0550(16) 0.0770(19) 0.0117(12) -0.0220(14) -0.0183(14)
C26 0.155(4) 0.082(3) 0.074(2) 0.013(2) -0.034(2) -0.013(2)
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'
B B 0.0013 0.0007 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
Fe1 Mo1 Fe2 . . 56.45(3) ?
Fe1 Mo1 Fe3 . . 55.98(2) ?
Fe3 Mo1 Fe2 . . 56.06(2) ?
S1 Mo1 Fe1 . . 51.91(3) ?
S1 Mo1 Fe2 . . 96.584(17) ?
S1 Mo1 Fe3 . . 51.73(3) ?
S1 Mo1 S3 . . 101.05(2) ?
S2 Mo1 Fe1 . . 51.63(3) ?
S2 Mo1 Fe2 . . 51.81(4) ?
S2 Mo1 Fe3 . . 95.96(3) ?
S2 Mo1 S1 . . 101.54(2) ?
S2 Mo1 S3 . . 101.72(3) ?
S3 Mo1 Fe1 . . 96.298(18) ?
S3 Mo1 Fe2 . . 51.77(2) ?
S3 Mo1 Fe3 . . 51.56(3) ?
N11 Mo1 Fe1 . . 98.22(4) ?
N11 Mo1 Fe2 . . 139.46(4) ?
N11 Mo1 Fe3 . . 139.11(5) ?
N11 Mo1 S1 . . 87.57(5) ?
N11 Mo1 S2 . . 87.78(5) ?
N11 Mo1 S3 . . 165.47(5) ?
N11 Mo1 N13 . . 81.98(6) ?
N13 Mo1 Fe1 . . 136.92(5) ?
N13 Mo1 Fe2 . . 96.16(4) ?
N13 Mo1 Fe3 . . 138.87(5) ?
N13 Mo1 S1 . . 167.20(4) ?
N13 Mo1 S2 . . 85.49(5) ?
N13 Mo1 S3 . . 87.79(5) ?
N15 Mo1 Fe1 . . 140.00(5) ?
N15 Mo1 Fe2 . . 138.97(5) ?
N15 Mo1 Fe3 . . 99.00(5) ?
N15 Mo1 S1 . . 88.24(5) ?
N15 Mo1 S2 . . 165.03(5) ?
N15 Mo1 S3 . . 87.27(5) ?
N15 Mo1 N11 . . 81.28(6) ?
N15 Mo1 N13 . . 82.90(6) ?
Fe2 Fe1 Mo1 . . 62.29(3) ?
Fe3 Fe1 Mo1 . . 62.35(2) ?
Fe3 Fe1 Fe2 . . 60.10(3) ?
S1 Fe1 Mo1 . . 54.78(4) ?
S1 Fe1 Fe2 . . 103.55(2) ?
S1 Fe1 Fe3 . . 55.12(2) ?
S2 Fe1 Mo1 . . 54.81(3) ?
S2 Fe1 Fe2 . . 55.06(4) ?
S2 Fe1 Fe3 . . 103.60(2) ?
S2 Fe1 S1 . . 107.36(2) ?
N1 Fe1 Mo1 . . 95.61(5) ?
N1 Fe1 Fe2 . . 46.51(6) ?
N1 Fe1 Fe3 . . 47.58(6) ?
N1 Fe1 S1 . . 101.71(6) ?
N1 Fe1 S2 . . 100.35(6) ?
N2 Fe1 Mo1 . . 151.18(7) ?
N2 Fe1 Fe2 . . 140.51(8) ?
N2 Fe1 Fe3 . . 138.19(8) ?
N2 Fe1 S1 . . 114.78(8) ?
N2 Fe1 S2 . . 117.42(9) ?
N2 Fe1 N1 . . 113.18(9) ?
Fe1 Fe2 Mo1 . . 61.262(19) ?
Fe3 Fe2 Mo1 . . 61.79(3) ?
Fe3 Fe2 Fe1 . . 59.49(3) ?
S2 Fe2 Mo1 . . 54.20(2) ?
S2 Fe2 Fe1 . . 54.26(3) ?
S2 Fe2 Fe3 . . 102.45(2) ?
S2 Fe2 S3 . . 106.67(3) ?
S3 Fe2 Mo1 . . 54.50(4) ?
S3 Fe2 Fe1 . . 102.32(3) ?
S3 Fe2 Fe3 . . 54.65(3) ?
N1 Fe2 Mo1 . . 95.26(5) ?
N1 Fe2 Fe1 . . 47.19(6) ?
N1 Fe2 Fe3 . . 47.30(6) ?
N1 Fe2 S2 . . 100.22(5) ?
N1 Fe2 S3 . . 100.87(6) ?
N1 Fe2 N5 . . 114.41(9) ?
N5 Fe2 Mo1 . . 150.13(7) ?
N5 Fe2 Fe1 . . 143.49(8) ?
N5 Fe2 Fe3 . . 137.79(8) ?
N5 Fe2 S2 . . 119.35(8) ?
N5 Fe2 S3 . . 113.06(8) ?
Fe1 Fe3 Mo1 . . 61.67(3) ?
Fe1 Fe3 Fe2 . . 60.41(2) ?
Fe2 Fe3 Mo1 . . 62.14(3) ?
S1 Fe3 Mo1 . . 54.47(4) ?
S1 Fe3 Fe1 . . 55.01(4) ?
S1 Fe3 Fe2 . . 103.72(3) ?
S3 Fe3 Mo1 . . 54.75(3) ?
S3 Fe3 Fe1 . . 103.47(2) ?
S3 Fe3 Fe2 . . 55.14(4) ?
S3 Fe3 S1 . . 106.74(2) ?
N1 Fe3 Mo1 . . 95.10(6) ?
N1 Fe3 Fe1 . . 47.65(5) ?
N1 Fe3 Fe2 . . 46.68(6) ?
N1 Fe3 S1 . . 101.67(6) ?
N1 Fe3 S3 . . 100.75(6) ?
N8 Fe3 Mo1 . . 151.35(8) ?
N8 Fe3 Fe1 . . 139.18(7) ?
N8 Fe3 Fe2 . . 139.85(8) ?
N8 Fe3 S1 . . 115.52(8) ?
N8 Fe3 S3 . . 116.62(8) ?
N8 Fe3 N1 . . 113.54(9) ?
Fe1 S1 Mo1 . . 73.32(2) ?
Fe1 S1 Fe3 . . 69.87(3) ?
Fe3 S1 Mo1 . . 73.81(2) ?
Fe1 S2 Mo1 . . 73.56(2) ?
Fe1 S2 Fe2 . . 70.68(2) ?
Fe2 S2 Mo1 . . 73.98(3) ?
Fe2 S3 Mo1 . . 73.73(3) ?
Fe3 S3 Mo1 . . 73.690(18) ?
Fe3 S3 Fe2 . . 70.21(2) ?
N1 Si1 C1 . . 108.62(11) ?
N1 Si1 C2 . . 108.68(11) ?
N1 Si1 C3 . . 109.06(13) ?
C1 Si1 C2 . . 109.26(13) ?
C1 Si1 C3 . . 109.89(14) ?
C2 Si1 C3 . . 111.28(14) ?
Fe1 N1 Fe2 . . 86.29(7) y
Fe1 N1 Fe3 . . 84.78(7) y
Fe2 N1 Fe3 . . 86.02(7) y
Si1 N1 Fe1 . . 128.04(9) ?
Si1 N1 Fe2 . . 125.15(10) ?
Si1 N1 Fe3 . . 131.52(11) ?
N3 N2 Fe1 . . 141.17(19) ?
N4 N3 N2 . . 176.0(3) ?
N6 N5 Fe2 . . 142.0(2) ?
N7 N6 N5 . . 176.8(3) ?
N9 N8 Fe3 . . 138.5(2) ?
N10 N9 N8 . . 175.9(5) ?
N12 N11 Mo1 . . 119.02(12) ?
C5 N11 Mo1 . . 134.92(14) ?
C5 N11 N12 . . 106.07(16) ?
N11 N12 B1 . . 121.02(16) ?
C7 N12 N11 . . 109.76(17) ?
C7 N12 B1 . . 129.20(18) ?
N14 N13 Mo1 . . 119.09(12) ?
C10 N13 Mo1 . . 135.19(14) ?
C10 N13 N14 . . 105.60(17) ?
N13 N14 B1 . . 120.39(17) ?
C12 N14 N13 . . 110.38(17) ?
C12 N14 B1 . . 129.22(18) ?
N16 N15 Mo1 . . 118.99(13) ?
C15 N15 Mo1 . . 134.89(14) ?
C15 N15 N16 . . 106.07(17) ?
N15 N16 B1 . . 121.19(17) ?
C17 N16 N15 . . 109.92(18) ?
C17 N16 B1 . . 128.75(18) ?
Si1 C1 H1A . . 109.5 ?
Si1 C1 H1B . . 109.5 ?
Si1 C1 H1C . . 109.5 ?
H1A C1 H1B . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Si1 C2 H2A . . 109.5 ?
Si1 C2 H2B . . 109.5 ?
Si1 C2 H2C . . 109.5 ?
H2A C2 H2B . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Si1 C3 H3A . . 109.5 ?
Si1 C3 H3B . . 109.5 ?
Si1 C3 H3C . . 109.5 ?
H3A C3 H3B . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C5 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C5 C4 H4C . . 109.5 ?
N11 C5 C4 . . 125.30(19) ?
N11 C5 C6 . . 109.4(2) ?
C6 C5 C4 . . 125.25(19) ?
C5 C6 H6 . . 126.6 ?
C7 C6 C5 . . 106.85(19) ?
C7 C6 H6 . . 126.6 ?
N12 C7 C6 . . 107.88(19) ?
N12 C7 C8 . . 123.1(2) ?
C6 C7 C8 . . 129.0(2) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C10 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C10 C9 H9C . . 109.5 ?
N13 C10 C9 . . 124.7(2) ?
N13 C10 C11 . . 109.7(2) ?
C11 C10 C9 . . 125.6(2) ?
C10 C11 H11 . . 126.6 ?
C12 C11 C10 . . 106.9(2) ?
C12 C11 H11 . . 126.6 ?
N14 C12 C11 . . 107.39(19) ?
N14 C12 C13 . . 123.8(2) ?
C11 C12 C13 . . 128.8(2) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C15 C14 H14A . . 109.5 ?
C15 C14 H14B . . 109.5 ?
C15 C14 H14C . . 109.5 ?
N15 C15 C14 . . 125.3(2) ?
N15 C15 C16 . . 109.4(2) ?
C16 C15 C14 . . 125.2(2) ?
C15 C16 H16 . . 126.5 ?
C17 C16 C15 . . 107.1(2) ?
C17 C16 H16 . . 126.5 ?
N16 C17 C16 . . 107.5(2) ?
N16 C17 C18 . . 123.6(2) ?
C16 C17 C18 . . 128.8(2) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N12 B1 H1 . . 109.3 ?
N14 B1 N12 . . 108.87(18) ?
N14 B1 N16 . . 110.20(18) ?
N14 B1 H1 . . 109.3 ?
N16 B1 N12 . . 109.76(18) ?
N16 B1 H1 . . 109.3 ?
C19 N17 C21 . . 111.1(2) ?
C19 N17 C23 . . 106.64(19) ?
C23 N17 C21 . . 110.8(2) ?
C25 N17 C19 . . 111.1(2) ?
C25 N17 C21 . . 105.62(19) ?
C25 N17 C23 . . 111.6(2) ?
N17 C19 H19A . . 108.5 ?
N17 C19 H19B . . 108.5 ?
H19A C19 H19B . . 107.5 ?
C20 C19 N17 . . 115.3(2) ?
C20 C19 H19A . . 108.5 ?
C20 C19 H19B . . 108.5 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N17 C21 H21A . . 108.5 ?
N17 C21 H21B . . 108.5 ?
H21A C21 H21B . . 107.5 ?
C22 C21 N17 . . 115.0(3) ?
C22 C21 H21A . . 108.5 ?
C22 C21 H21B . . 108.5 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N17 C23 H23A . . 108.6 ?
N17 C23 H23B . . 108.6 ?
H23A C23 H23B . . 107.6 ?
C24 C23 N17 . . 114.7(2) ?
C24 C23 H23A . . 108.6 ?
C24 C23 H23B . . 108.6 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N17 C25 H25A . . 108.6 ?
N17 C25 H25B . . 108.6 ?
N17 C25 C26 . . 114.8(3) ?
H25A C25 H25B . . 107.5 ?
C26 C25 H25A . . 108.6 ?
C26 C25 H25B . . 108.6 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Fe1 2.7743(12) y
Mo1 Fe2 2.8012(13) y
Mo1 Fe3 2.7920(11) y
Mo1 S1 2.3660(15) y
Mo1 S2 2.3638(13) y
Mo1 S3 2.3758(14) y
Fe1 Fe2 2.6368(12) y
Fe1 Fe3 2.6123(12) y
Fe1 S1 2.2794(14) y
Fe1 S2 2.2678(14) y
Fe1 N1 1.9386(19) y
Fe1 N2 1.937(2) y
Fe2 Fe3 2.6286(11) y
Fe2 S2 2.2906(14) y
Fe2 S3 2.2923(13) y
Fe2 N1 1.917(2) y
Fe2 N5 1.932(2) y
Fe3 S1 2.2824(12) y
Fe3 S3 2.2784(14) y
Fe3 N1 1.936(2) y
Fe3 N8 1.922(2) y
Si1 N1 1.7530(19) y
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
Mo1 N11 N12 C7 . . . . 179.77(14) ?
Mo1 N11 N12 B1 . . . . 1.1(2) ?
Mo1 N11 C5 C4 . . . . 1.8(4) ?
Mo1 N11 C5 C6 . . . . -179.82(16) ?
Mo1 N13 N14 C12 . . . . -176.06(14) ?
Mo1 N13 N14 B1 . . . . 4.2(2) ?
Mo1 N13 C10 C9 . . . . -4.3(4) ?
Mo1 N13 C10 C11 . . . . 175.44(16) ?
Mo1 N15 N16 C17 . . . . -177.10(15) ?
Mo1 N15 N16 B1 . . . . 6.9(2) ?
Mo1 N15 C15 C14 . . . . -0.3(4) ?
Mo1 N15 C15 C16 . . . . 177.25(17) ?
N11 N12 C7 C6 . . . . 0.4(3) ?
N11 N12 C7 C8 . . . . 178.9(2) ?
N11 N12 B1 N14 . . . . 60.7(3) ?
N11 N12 B1 N16 . . . . -60.0(2) ?
N11 C5 C6 C7 . . . . -0.7(3) ?
N12 N11 C5 C4 . . . . -177.5(2) ?
N12 N11 C5 C6 . . . . 0.9(2) ?
N13 N14 C12 C11 . . . . -0.6(3) ?
N13 N14 C12 C13 . . . . 179.1(2) ?
N13 N14 B1 N12 . . . . -63.6(2) ?
N13 N14 B1 N16 . . . . 56.8(2) ?
N13 C10 C11 C12 . . . . 0.1(3) ?
N14 N13 C10 C9 . . . . 179.9(2) ?
N14 N13 C10 C11 . . . . -0.4(3) ?
N15 N16 C17 C16 . . . . -1.2(3) ?
N15 N16 C17 C18 . . . . 177.3(3) ?
N15 N16 B1 N12 . . . . 55.3(2) ?
N15 N16 B1 N14 . . . . -64.6(2) ?
N15 C15 C16 C17 . . . . -0.4(3) ?
N16 N15 C15 C14 . . . . -177.8(2) ?
N16 N15 C15 C16 . . . . -0.3(3) ?
C1 Si1 N1 Fe1 . . . . -59.18(17) ?
C1 Si1 N1 Fe2 . . . . -175.96(13) ?
C1 Si1 N1 Fe3 . . . . 63.38(16) ?
C2 Si1 N1 Fe1 . . . . -177.95(14) ?
C2 Si1 N1 Fe2 . . . . 65.27(16) ?
C2 Si1 N1 Fe3 . . . . -55.39(17) ?
C3 Si1 N1 Fe1 . . . . 60.57(17) ?
C3 Si1 N1 Fe2 . . . . -56.21(15) ?
C3 Si1 N1 Fe3 . . . . -176.87(13) ?
C4 C5 C6 C7 . . . . 177.8(2) ?
C5 N11 N12 C7 . . . . -0.8(2) ?
C5 N11 N12 B1 . . . . -179.43(19) ?
C5 C6 C7 N12 . . . . 0.1(3) ?
C5 C6 C7 C8 . . . . -178.2(3) ?
C7 N12 B1 N14 . . . . -117.7(2) ?
C7 N12 B1 N16 . . . . 121.7(2) ?
C9 C10 C11 C12 . . . . 179.8(3) ?
C10 N13 N14 C12 . . . . 0.6(2) ?
C10 N13 N14 B1 . . . . -179.13(19) ?
C10 C11 C12 N14 . . . . 0.3(3) ?
C10 C11 C12 C13 . . . . -179.4(2) ?
C12 N14 B1 N12 . . . . 116.7(2) ?
C12 N14 B1 N16 . . . . -122.8(2) ?
C14 C15 C16 C17 . . . . 177.1(2) ?
C15 N15 N16 C17 . . . . 0.9(2) ?
C15 N15 N16 B1 . . . . -175.06(19) ?
C15 C16 C17 N16 . . . . 0.9(3) ?
C15 C16 C17 C18 . . . . -177.4(3) ?
C17 N16 B1 N12 . . . . -119.9(2) ?
C17 N16 B1 N14 . . . . 120.2(2) ?
B1 N12 C7 C6 . . . . 178.9(2) ?
B1 N12 C7 C8 . . . . -2.6(4) ?
B1 N14 C12 C11 . . . . 179.1(2) ?
B1 N14 C12 C13 . . . . -1.2(4) ?
B1 N16 C17 C16 . . . . 174.4(2) ?
B1 N16 C17 C18 . . . . -7.1(4) ?
C19 N17 C21 C22 . . . . 58.4(3) ?
C19 N17 C23 C24 . . . . 177.9(3) ?
C19 N17 C25 C26 . . . . -60.3(3) ?
C21 N17 C19 C20 . . . . 59.0(3) ?
C21 N17 C23 C24 . . . . -61.0(3) ?
C21 N17 C25 C26 . . . . 179.1(2) ?
C23 N17 C19 C20 . . . . 179.9(3) ?
C23 N17 C21 C22 . . . . -60.0(3) ?
C23 N17 C25 C26 . . . . 58.6(3) ?
C25 N17 C19 C20 . . . . -58.3(3) ?
C25 N17 C21 C22 . . . . 179.0(3) ?
C25 N17 C23 C24 . . . . 56.3(4) ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 146 40 ' '