#------------------------------------------------------------------------------
#$Date: 2024-06-22 04:50:28 +0300 (Sat, 22 Jun 2024) $
#$Revision: 292527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023176.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_2023176
loop_
_publ_author_name
'Risken, Robin'
'Schrimpf, Tobias'
'Klotz, Franziska Dorothea'
'Strohmann, Carsten'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of a halogen bond
between 2-(allylthio)pyridine and 1,2,4,5-tetrafluoro-3,6-diiodobenzene
;
_journal_coeditor_code VM2304
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024005693
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '2C8 H9 N S, C6 F4 I2'
_chemical_formula_moiety '2C8 H9 N S, C6 F4 I2'
_chemical_formula_sum 'C11 H9 F2 I N S'
_chemical_formula_weight 704.30
_chemical_name_common
;
2-(Allylthio)pyridine
1,2,4,5-tetrafluoro-3,6-diiodobenzene
;
_chemical_name_systematic
;
Bis[2-(prop-2-en-1-ylsulfanyl)pyridine]
1,2,4,5-tetrafluoro-3,6-diiodobenzene
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 90
_cell_angle_beta 96.137(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.184(2)
_cell_length_b 5.2951(6)
_cell_length_c 20.544(3)
_cell_measurement_reflns_used 9219
_cell_measurement_temperature 100.00
_cell_measurement_theta_max 28.01
_cell_measurement_theta_min 3.98
_cell_volume 1209.7(3)
_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 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00
_diffrn_detector 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_monochromator 'mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0358
_diffrn_reflns_av_unetI/netI 0.0118
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_number 91740
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 36.002
_diffrn_reflns_theta_min 1.831
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_current 1.0
_diffrn_source_power 0.05
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 2.816
_exptl_absorpt_correction_T_max 0.5674
_exptl_absorpt_correction_T_min 0.4681
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.934
_exptl_crystal_description plate
_exptl_crystal_F_000 676
_exptl_crystal_size_max 0.254
_exptl_crystal_size_mid 0.228
_exptl_crystal_size_min 0.068
_refine_diff_density_max 0.905
_refine_diff_density_min -0.729
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.120
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 181
_refine_ls_number_reflns 5719
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.120
_refine_ls_R_factor_all 0.0218
_refine_ls_R_factor_gt 0.0194
_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^)+(0.0187P)^2^+0.9301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0455
_refine_ls_wR_factor_ref 0.0469
_reflns_number_gt 5342
_reflns_number_total 5719
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2304.cif
_cod_data_source_block I
_cod_database_code 2023176
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
-1 0 0 1432.03 57.0853 4
-1 0 0 1555.33 53.4208 6
2 0 0 65.9759 5.23132 1
-2 0 0 67.3089 5.20524 1
-2 0 0 67.9758 8.55653 4
-2 0 0 66.1443 2.54429 20
2 0 0 67.5410 2.12233 17
-2 0 0 68.3064 2.47837 23
-2 0 0 59.2439 9.62325 5
2 0 0 66.8376 9.92134 5
-2 0 0 69.0462 2.58501 9
-2 0 0 73.3336 2.91439 2
2 0 0 73.1851 2.85532 2
2 0 0 65.1893 8.60266 4
-2 0 0 71.4205 7.22961 8
2 0 0 69.9146 7.08802 8
-2 0 0 62.4170 2.61820 13
2 0 0 62.8258 2.64022 13
-2 0 0 75.1048 8.11503 6
2 0 0 68.8727 2.00011 12
2 0 0 68.0211 2.51695 23
-2 0 0 66.9513 2.08906 15
2 0 0 70.6663 2.15294 15
2 0 0 70.3796 7.85091 6
2 0 0 70.3450 2.59802 9
2 0 0 68.8223 2.63377 18
-3 0 0 3590.47 78.4400 15
3 0 0 3555.48 78.4849 17
3 0 0 3872.50 108.893 4
3 0 0 3557.93 78.1895 12
3 0 0 3824.69 98.5475 8
-3 0 0 3764.42 89.3932 1
3 0 0 3619.18 89.3102 1
-3 0 0 3460.30 79.2712 23
3 0 0 3620.28 79.4302 23
3 0 0 3617.99 79.9310 13
3 0 0 3607.12 79.6988 18
3 0 0 3864.14 104.769 6
-3 0 0 3787.84 117.100 5
-3 0 0 3764.78 99.5981 8
-3 0 0 3687.21 115.127 4
-3 0 0 3836.86 103.289 6
3 0 0 3636.61 78.5679 15
3 0 0 3799.38 117.017 5
4 0 0 5520.22 146.210 6
4 0 0 5056.16 110.883 17
-4 0 0 5311.38 124.995 1
4 0 0 5319.71 136.762 8
4 0 0 5145.17 111.054 15
4 0 0 5283.30 125.601 1
-4 0 0 5049.03 110.800 15
4 0 0 5104.32 112.591 18
-4 0 0 5464.43 164.060 5
4 0 0 5462.72 152.282 4
4 0 0 5093.38 110.455 12
-4 0 0 5204.90 113.058 2
4 0 0 5071.74 112.133 23
4 0 0 5027.49 112.751 13
5 0 0 114.082 14.1070 8
5 0 0 131.441 5.15857 9
-5 0 0 126.244 20.5292 4
-5 0 0 116.358 4.00241 15
-5 0 0 142.392 23.8852 5
5 0 0 123.606 4.56548 22
5 0 0 129.530 5.77341 2
5 0 0 142.051 11.6255 1
5 0 0 129.444 5.20476 23
5 0 0 133.312 4.15123 17
5 0 0 128.837 3.75538 12
5 0 0 122.003 4.26815 15
-5 0 0 131.247 10.9183 1
-5 0 0 131.776 5.26998 9
5 0 0 134.225 19.1097 4
5 0 0 130.437 5.72642 13
-5 0 0 129.821 5.75584 2
5 0 0 125.208 17.3170 6
6 0 0 591.991 16.9666 18
6 0 0 669.527 29.7654 1
6 0 0 594.343 35.8012 8
-6 0 0 698.861 53.5625 5
6 0 0 596.355 17.4072 13
6 0 0 629.377 16.3917 9
6 0 0 602.966 13.9766 12
6 0 0 592.140 14.9677 15
-6 0 0 615.750 16.5292 9
-6 0 0 633.762 17.4993 2
6 0 0 601.092 17.3270 2
6 0 0 563.370 43.0520 4
6 0 0 577.173 14.4033 17
6 0 0 606.597 42.2581 6
6 0 0 598.134 16.4485 23
-6 0 0 579.377 49.4453 4
6 0 0 595.740 16.7330 16
6 0 0 609.794 15.5515 22
-6 0 0 607.771 27.5862 1
-7 0 0 1264.94 30.8328 9
7 0 0 1256.41 31.3311 16
-7 0 0 1294.16 31.8742 2
-7 0 0 1180.74 79.7086 4
7 0 0 1227.78 31.5015 18
7 0 0 1177.04 27.9255 17
7 0 0 1280.52 30.5579 9
-7 0 0 1287.75 46.6877 1
7 0 0 1205.57 65.7950 6
7 0 0 1264.52 30.9377 23
7 0 0 1200.93 29.5404 22
7 0 0 1224.37 31.9186 13
7 0 0 1258.33 31.8532 2
7 0 0 1260.13 47.4596 1
7 0 0 1242.73 28.9025 15
-7 0 0 1390.84 82.3551 5
7 0 0 1302.54 58.9423 8
7 0 0 1194.20 27.4510 12
7 0 0 1243.07 69.3321 4
-8 0 0 452.722 48.6356 5
-8 0 0 476.029 26.5678 1
8 0 0 444.289 12.6627 14
8 0 0 451.404 15.2247 13
8 0 0 448.479 13.0069 22
8 0 0 458.478 13.7029 9
-8 0 0 370.533 48.2244 4
8 0 0 440.953 14.0890 23
8 0 0 410.787 14.3642 18
8 0 0 413.216 39.8125 6
8 0 0 438.167 11.0091 17
8 0 0 415.160 10.4342 12
8 0 0 390.085 39.0393 4
-8 0 0 481.409 15.2219 2
8 0 0 429.733 14.3128 16
-8 0 0 458.264 14.0782 9
8 0 0 450.991 12.0898 15
8 0 0 435.601 14.7481 2
8 0 0 474.471 35.7398 8
8 0 0 479.221 27.9905 1
9 0 0 232.209 10.2346 2
-9 0 0 273.546 20.5234 1
9 0 0 235.113 9.72377 23
-9 0 0 232.151 39.3032 5
9 0 0 234.063 34.9433 4
9 0 0 188.118 39.8820 7
-9 0 0 259.576 10.6244 2
9 0 0 232.653 7.68479 15
9 0 0 242.186 9.23509 9
9 0 0 259.096 33.2118 6
9 0 0 235.960 10.2531 18
9 0 0 228.883 9.87649 16
-9 0 0 248.850 9.72201 9
9 0 0 220.844 6.33505 17
9 0 0 237.875 8.28718 14
9 0 0 229.925 10.4242 13
-9 0 0 155.914 36.3861 4
9 0 0 225.147 28.2837 8
9 0 0 263.903 21.0724 1
9 0 0 252.775 8.84211 22
10 0 0 546.238 56.4365 4
-10 0 0 638.506 19.8607 2
-10 0 0 599.115 33.2478 1
10 0 0 588.205 18.8793 23
10 0 0 607.317 17.5371 22
10 0 0 622.351 20.5472 13
10 0 0 619.783 19.9316 18
10 0 0 619.582 19.6489 16
10 0 0 606.843 35.4310 1
10 0 0 617.271 17.0352 14
10 0 0 620.586 20.0206 2
10 0 0 555.661 55.1796 6
10 0 0 535.797 46.7658 8
-10 0 0 611.386 18.8363 9
10 0 0 627.199 18.3075 9
-10 0 0 610.445 61.6446 5
10 0 0 599.351 15.6185 19
-10 0 0 545.060 68.7240 4
10 0 0 609.614 15.9111 15
11 0 0 1057.94 30.7259 2
11 0 0 1107.13 27.3733 14
-11 0 0 1137.74 49.5786 1
-11 0 0 932.885 82.6258 5
11 0 0 1071.36 82.9838 6
11 0 0 1040.97 25.5674 15
-11 0 0 994.454 104.259 4
-11 0 0 1111.42 30.7060 2
11 0 0 1044.15 25.4113 19
11 0 0 1064.92 31.5908 13
11 0 0 1041.31 30.2323 16
-11 0 0 1116.19 29.9720 9
11 0 0 1066.44 30.9909 18
11 0 0 1021.65 50.8542 1
11 0 0 1065.00 28.7633 9
11 0 0 1073.60 29.8908 23
11 0 0 1084.52 28.0555 22
12 0 0 19.1087 3.77933 18
12 0 0 21.5949 2.61527 14
12 0 0 26.7087 3.15688 22
12 0 0 24.6056 1.98964 19
12 0 0 15.9838 5.75186 1
-12 0 0 19.1423 6.82171 1
12 0 0 19.5518 3.77601 2
12 0 0 18.3061 3.52340 16
12 0 0 23.6214 4.41486 13
-12 0 0 29.5690 3.69352 9
-12 0 0 20.4149 3.63841 2
-13 0 0 90.2554 6.70573 2
13 0 0 90.0651 5.13230 14
13 0 0 92.1315 3.78443 19
13 0 0 90.7368 7.14109 16
-13 0 0 76.3493 6.22470 9
13 0 0 87.4941 5.81180 22
13 0 0 93.5831 7.84295 13
13 0 0 94.0404 7.51022 18
13 0 0 78.8321 6.78476 2
14 0 0 302.466 14.1240 16
14 0 0 256.447 14.1820 13
14 0 0 283.956 14.2258 18
-14 0 0 270.718 12.9966 2
-14 0 0 270.243 12.7433 9
14 0 0 273.768 11.4667 22
14 0 0 267.642 10.1652 14
-15 0 0 310.619 14.3070 9
15 0 0 301.890 11.0786 14
15 0 0 314.153 12.8313 22
-15 0 0 297.760 14.1034 2
15 0 0 306.123 15.6597 18
15 0 0 325.777 15.4369 16
15 0 0 324.848 16.5458 13
16 0 0 14.3717 4.04676 16
16 0 0 23.6434 5.53330 18
16 0 0 11.1214 2.53600 22
16 0 0 7.00098 2.33705 14
16 0 0 16.8948 4.40340 13
17 0 0 65.1645 7.62843 13
17 0 0 47.6204 8.12410 18
17 0 0 45.8357 4.99066 22
17 0 0 56.4785 6.67906 16
18 0 0 136.500 8.56954 22
18 0 0 133.467 10.9440 18
18 0 0 135.393 11.5330 13
18 0 0 146.384 10.5569 16
0 -1 0 0.20081 0.39831 2
0 -1 0 -0.1552 0.25723 18
0 -1 0 0.35417 0.52472 1
0 -1 0 -1.9694 1.67103 8
0 -1 0 0.15304 0.34645 13
0 -1 0 0.19384 0.21920 16
0 -1 0 -0.0438 0.19606 22
0 -1 0 -0.0521 0.32251 15
0 -1 0 -0.3184 1.15797 7
0 -1 0 -0.4896 2.86991 4
0 1 0 0.51234 0.32369 15
0 1 0 -0.2775 2.93912 4
0 1 0 1.34833 2.43920 8
0 1 0 1.67967 2.46189 6
0 1 0 0.37622 0.62615 1
0 1 0 -0.7364 1.43886 8
0 1 0 0.08115 0.20400 18
0 1 0 0.19957 0.18538 16
0 1 0 0.14506 3.70177 6
0 1 0 -1.7908 2.38006 5
0 1 0 0.16236 0.26716 13
0 1 0 0.55186 0.21681 22
-1 -1 0 316.221 7.04238 22
1 -1 0 314.241 25.1074 4
-1 -1 0 313.042 13.1676 1
-1 -1 0 321.845 21.4704 4
1 -1 0 317.959 8.05697 13
-1 -1 0 302.846 19.4907 8
1 -1 0 310.020 20.3164 6
-1 -1 0 317.906 8.35962 9
1 -1 0 325.649 14.8771 1
1 -1 0 301.814 7.62270 24
1 -1 0 330.901 8.68085 9
1 -1 0 332.734 15.5173 7
1 -1 0 322.215 7.75859 22
-1 -1 0 313.693 26.1980 6
-1 -1 0 319.603 8.55154 2
1 -1 0 318.320 7.95406 18
-1 -1 0 296.767 22.5225 5
1 -1 0 326.501 19.8980 5
1 -1 0 314.180 7.93585 16
1 -1 0 324.284 8.76117 15
1 -1 0 310.730 19.5008 8
-1 -1 0 325.644 8.10424 15
-1 1 0 320.523 8.68116 15
-1 1 0 309.831 7.67487 24
-1 1 0 311.458 7.68403 22
1 1 0 316.375 25.5368 6
1 1 0 312.057 20.5684 4
-1 1 0 324.176 14.8594 1
1 1 0 328.814 8.56870 2
-1 1 0 316.366 8.03501 23
-1 1 0 316.431 7.90629 18
1 1 0 309.368 8.04141 15
-1 1 0 334.534 21.2241 6
1 1 0 322.795 13.1501 1
-1 1 0 310.018 7.96056 13
1 1 0 361.984 24.7406 5
-1 1 0 324.743 19.3494 5
-1 1 0 278.727 23.7648 4
1 1 0 313.214 6.99820 22
1 1 0 334.527 19.8737 8
-2 -1 0 1280.15 46.8819 8
-2 -1 0 1260.44 27.5051 15
2 -1 0 1240.13 46.9391 7
-2 -1 0 1313.90 58.1527 5
2 -1 0 1243.20 27.9727 22
2 -1 0 1253.83 43.7005 5
-2 -1 0 1260.85 27.1737 19
-2 -1 0 1277.95 29.0806 2
2 -1 0 1253.78 28.4090 18
-2 -1 0 1192.64 27.0724 23
-2 -1 0 1302.58 47.9289 4
2 -1 0 1264.09 28.4216 13
2 -1 0 1240.34 28.4241 16
-2 -1 0 1238.32 35.3285 1
2 -1 0 1206.83 28.9195 15
-2 -1 0 1283.53 28.3238 9
2 -1 0 1243.46 28.4757 23
2 -1 0 1294.42 38.9092 1
-2 -1 0 1292.52 57.5772 6
2 -1 0 1242.20 45.1300 5
2 -1 0 1322.54 48.5366 8
2 -1 0 1292.40 51.2446 6
-2 -1 0 1248.70 26.9338 14
2 1 0 1246.80 28.3369 9
2 1 0 1298.46 44.9357 8
2 1 0 1271.65 45.9165 4
-2 1 0 1147.67 28.1398 13
-2 1 0 1208.97 28.2686 18
2 1 0 1306.48 56.1071 6
-2 1 0 1268.54 62.3010 4
2 1 0 1274.89 29.0196 2
2 1 0 1297.15 35.1403 1
2 1 0 1212.71 27.0837 23
2 1 0 1259.73 27.5390 15
-2 1 0 1252.40 43.0490 5
3 -1 0 16.7931 1.63935 18
-3 -1 0 16.4389 3.43554 1
3 -1 0 19.3841 1.73848 16
3 -1 0 10.9423 5.91797 6
-3 -1 0 14.6295 7.72091 5
3 -1 0 17.5990 1.58138 9
3 -1 0 20.1356 6.89447 7
3 -1 0 19.0444 4.89896 1
3 -1 0 20.9867 5.96048 5
-3 -1 0 19.8041 1.06266 17
3 -1 0 16.4024 6.33801 8
-3 -1 0 21.2962 1.34247 12
-3 -1 0 19.3113 0.76731 19
3 -1 0 18.0925 1.67895 13
3 -1 0 20.8656 5.33403 5
3 -1 0 16.4083 1.64601 23
3 -1 0 16.6531 1.44577 22
-3 -1 0 17.6757 6.04602 4
-3 -1 0 19.4550 10.5730 6
3 -1 0 17.0934 1.75200 15
-3 1 0 9.31182 4.90713 5
3 1 0 18.0576 3.51954 1
3 1 0 21.3328 1.66279 9
3 1 0 25.7558 6.30833 8
-3 1 0 15.1394 1.64352 9
3 1 0 21.1304 2.01551 2
-3 1 0 13.7070 8.60572 4
3 1 0 13.0401 5.22836 4
3 1 0 11.0457 5.61117 6
-4 -1 0 3.64731 1.72266 1
-4 -1 0 3.55607 0.58991 12
-4 -1 0 1.94786 0.66874 23
4 -1 0 2.21986 0.92071 15
4 -1 0 3.13952 0.82379 22
4 -1 0 1.07037 2.00436 1
4 -1 0 2.74676 0.84743 9
-4 -1 0 -3.4017 5.14138 5
4 -1 0 2.96095 0.93057 18
4 -1 0 11.8505 5.63250 8
4 -1 0 2.20037 0.89351 23
-4 -1 0 1.91018 0.70580 9
4 -1 0 2.65179 0.83652 2
4 -1 0 3.87483 1.24164 16
4 -1 0 7.67599 5.44938 6
4 -1 0 4.31618 1.29048 13
-4 1 0 1.83769 1.51928 1
4 1 0 3.41285 0.82177 23
4 1 0 2.32803 3.22256 8
4 1 0 4.14612 1.19544 13
-4 1 0 2.14193 0.86286 9
4 1 0 4.40668 4.96623 6
4 1 0 2.46781 0.77020 20
4 1 0 10.9645 5.47877 4
-4 1 0 -1.3900 3.53117 5
4 1 0 2.31168 0.84016 9
4 1 0 2.14134 1.48879 1
-5 -1 0 262.963 8.61207 9
5 -1 0 284.634 8.83412 22
5 -1 0 309.603 31.2376 7
5 -1 0 296.392 30.1208 6
5 -1 0 292.240 9.05180 9
-5 -1 0 282.265 35.0731 5
-5 -1 0 294.420 10.4127 2
5 -1 0 297.123 9.82672 18
5 -1 0 303.339 25.2271 8
-5 -1 0 282.705 7.14342 12
5 -1 0 292.967 9.86049 13
5 -1 0 288.794 9.67850 23
5 -1 0 295.154 9.46361 15
-5 -1 0 307.595 16.8057 1
5 -1 0 281.673 18.7118 1
5 -1 0 292.302 9.23408 2
5 1 0 287.283 25.7035 4
5 1 0 297.007 9.05823 9
-5 1 0 301.687 38.1454 4
-5 1 0 288.319 17.8110 1
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0 -1 -9 1900.55 49.7394 1
0 -1 -9 1893.06 58.0225 8
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-1 -3 31 5.21523 2.90607 21
1 -3 -31 3.88177 2.81013 23
-1 -3 31 10.0970 4.83263 17
-1 -3 31 7.46004 3.75639 19
-1 3 31 3.92645 3.96240 21
1 3 -31 6.41240 3.33294 23
0 -3 31 39.5448 7.99057 14
0 -3 -31 42.9452 8.33924 15
0 -3 31 36.2414 7.65389 19
0 -3 -31 49.9631 5.46637 23
0 -3 31 46.6695 8.90892 17
0 -3 31 42.8254 7.36642 21
0 -3 31 41.9083 8.11903 12
0 3 -31 48.1436 8.09843 23
0 3 31 44.8107 8.07704 21
1 -3 31 79.9590 8.79401 12
-1 -3 -31 65.7826 8.24807 15
1 -3 31 85.2575 9.64128 17
1 -3 31 73.9002 8.13545 21
1 -3 31 93.8675 9.08347 22
-1 -3 -31 79.6565 6.71490 23
1 -3 31 81.2778 9.79271 19
1 -3 31 83.3983 12.2893 14
1 3 31 74.8184 8.91713 21
-1 3 -31 67.5029 8.17648 23
-2 -3 -31 91.5796 7.07482 23
2 -3 31 88.3233 13.6049 16
2 -3 31 101.283 9.83421 22
-2 -3 -31 102.763 9.59768 15
2 -3 31 92.8599 9.45204 12
2 -3 31 85.2471 9.73322 17
2 -3 31 110.204 11.9457 14
2 -3 31 111.037 10.0519 21
2 -3 31 110.238 11.1314 19
2 3 31 98.4109 10.1352 21
-2 3 -31 108.699 10.2176 23
-7 0 32 194.017 15.9621 12
7 0 -32 198.924 14.4273 15
7 0 -32 205.520 13.5143 23
-7 0 32 183.345 12.8354 21
-7 0 32 229.222 17.5545 17
-6 0 32 45.0986 9.46961 17
-6 0 32 41.4521 8.76141 19
-6 0 32 57.0373 10.4645 12
-6 0 32 52.9836 8.46542 21
6 0 -32 55.4844 7.12956 23
-5 0 32 -0.9034 2.22195 17
-5 0 32 3.19582 2.31497 21
5 0 -32 8.87378 3.74494 23
-5 0 32 -1.7756 2.57718 12
-5 0 32 -4.5865 2.26199 19
-4 0 32 112.811 11.7999 12
4 0 -32 104.662 9.43492 23
-4 0 32 105.176 11.3242 19
-4 0 32 108.197 11.7593 17
-4 0 32 112.034 10.0505 21
-4 0 32 122.666 13.0770 14
-3 0 32 372.235 22.9963 14
-3 0 32 376.260 21.7897 12
3 0 -32 363.497 18.0488 23
-3 0 32 373.016 19.1188 21
-3 0 32 346.760 21.5440 19
-2 0 32 90.0624 10.6255 17
-2 0 32 91.6483 10.7292 19
-2 0 32 88.2055 10.5425 12
2 0 -32 85.8608 8.08061 23
-2 0 32 82.2093 8.75469 21
-2 0 32 85.4807 10.6432 14
1 0 -32 7.02760 3.11537 23
-1 0 32 10.6501 4.03522 17
-1 0 32 3.67417 3.57552 14
-1 0 32 2.05315 2.24679 21
-1 0 32 5.95709 3.27465 19
-1 0 32 7.18920 3.85806 12
0 0 32 191.382 15.3746 19
0 0 32 169.217 15.0295 14
0 0 -32 183.216 11.8990 23
0 0 32 190.746 13.3283 21
0 0 32 186.292 14.3128 12
0 0 32 165.543 14.3682 17
-1 0 -32 228.718 13.5083 23
1 0 32 219.692 17.2740 14
1 0 32 253.382 15.2872 21
1 0 32 241.134 17.0119 17
1 0 32 236.878 16.1937 12
1 0 32 230.885 16.6599 19
2 0 32 1.80463 3.44073 14
2 0 32 11.5860 3.75247 19
-2 0 -32 9.71294 3.35726 23
2 0 32 4.58114 3.55648 12
2 0 32 10.6534 5.22817 17
2 0 32 9.55667 3.63933 21
3 0 32 12.0189 5.66714 14
3 0 32 12.5305 5.06512 17
3 0 32 16.6660 5.09164 12
-3 0 -32 10.5172 3.68008 23
3 0 32 14.9486 4.38673 21
3 0 32 12.0379 4.84334 19
4 0 32 135.113 13.5535 14
4 0 32 120.251 11.6984 19
-4 0 -32 135.991 9.93388 23
4 0 32 118.436 10.5825 12
4 0 32 126.487 11.6896 17
4 0 32 121.015 10.0431 21
7 -1 -32 -0.5908 2.23329 15
7 -1 -32 2.52142 2.11383 13
-7 -1 32 1.54646 2.49816 19
-7 -1 32 2.19148 2.70104 12
-7 -1 32 6.87352 3.60223 17
-7 -1 32 1.78308 2.47643 21
7 -1 -32 4.42986 2.60498 23
7 1 -32 -0.6286 2.05251 23
-7 1 32 1.57498 2.48548 17
-7 1 32 4.71740 3.11673 21
-6 -1 32 9.48199 4.36409 19
-6 -1 32 13.1720 5.70263 17
6 -1 -32 10.6804 4.39908 15
-6 -1 32 8.24115 3.55486 21
6 -1 -32 3.94063 3.06543 23
-6 -1 32 15.7850 5.65408 12
-6 1 32 2.80362 3.12378 12
-6 1 32 17.6335 4.86020 21
6 1 -32 10.3708 4.24252 23
-6 1 32 10.6795 5.14102 17
-5 -1 32 22.2718 5.82073 19
-5 -1 32 12.3846 4.64244 14
-5 -1 32 20.4677 6.12687 12
5 -1 -32 28.7348 5.66136 23
5 -1 -32 25.4723 6.59015 15
-5 -1 32 33.5685 6.87537 21
-5 -1 32 28.8156 7.83680 17
-5 1 32 11.4910 5.50629 17
-5 1 32 25.2942 7.25542 12
-5 1 32 18.2644 4.65714 21
5 1 -32 23.5355 5.38928 23
-4 -1 32 1.26388 2.49048 17
-4 -1 32 -3.0179 2.55862 19
4 -1 -32 -1.5536 2.53441 15
-4 -1 32 5.58476 3.28049 12
-4 -1 32 2.32264 3.78197 14
-4 1 32 1.13704 2.94313 12
-4 1 32 2.82054 2.48987 21
4 1 -32 7.07029 3.35277 23
3 -1 -32 3.66460 2.89385 23
3 -1 -32 5.43337 3.31361 15
-3 -1 32 -1.1505 2.22926 21
-3 -1 32 6.60635 3.33249 17
-3 -1 32 2.71973 3.31805 12
-3 -1 32 3.34137 3.45204 14
-3 -1 32 2.23491 2.84609 19
3 1 -32 4.75501 3.07995 23
-3 1 32 4.73928 3.41599 17
-3 1 32 7.10530 4.17959 12
-3 1 32 0.23478 2.35436 21
-2 -1 32 61.3162 7.27686 21
2 -1 -32 55.8279 6.63589 23
-2 -1 32 51.7586 9.29897 14
-2 -1 32 72.3167 11.5301 19
-2 -1 32 44.0515 7.93953 12
2 -1 -32 72.8169 8.80055 15
-2 -1 32 55.7527 10.2693 17
-2 1 32 52.4171 10.3458 17
-2 1 32 55.0136 9.60518 21
-2 1 32 50.8412 9.01968 19
2 1 -32 55.8254 6.93411 23
-2 1 32 41.6202 8.54884 12
-1 -1 32 25.2617 6.06759 17
-1 -1 32 23.4758 6.20542 14
-1 -1 32 22.4592 6.03760 12
-1 -1 32 24.3758 5.42356 21
-1 -1 32 31.3280 7.34306 19
1 -1 -32 26.4103 5.18740 23
-1 1 32 34.0695 8.74188 19
-1 1 32 27.0747 6.78642 14
-1 1 32 15.9495 5.23731 12
-1 1 32 24.4903 6.56467 17
-1 1 32 29.5738 6.60824 21
0 -1 32 -1.6190 2.05787 19
0 -1 -32 -1.7014 2.63852 2
0 -1 32 3.15837 2.97613 17
0 -1 32 -4.6398 2.45920 12
0 -1 32 1.00723 2.87273 14
0 -1 -32 6.47193 3.14453 23
0 1 -32 1.65528 2.44029 23
0 1 32 3.10777 2.25853 17
0 1 32 2.56149 2.36088 19
0 1 32 3.12728 3.30013 14
0 1 32 2.33277 2.86731 21
0 1 32 4.13309 3.01304 12
1 -1 32 6.75130 2.40282 12
1 -1 32 5.56863 2.94399 21
-1 -1 -32 6.31900 2.62084 23
1 -1 32 5.24598 3.41515 19
1 -1 32 4.23462 3.42161 14
1 1 32 2.89714 2.36331 21
-1 1 -32 3.36737 3.42953 23
1 1 32 4.70534 3.44605 12
1 1 32 3.80038 2.95388 17
1 1 32 4.43410 2.87291 14
1 1 32 7.13831 4.24995 19
2 -1 32 10.4228 4.49115 19
-2 -1 -32 13.0785 3.96618 23
2 -1 32 17.8421 5.75501 17
2 -1 32 20.4840 5.89667 12
2 -1 32 17.6077 4.30734 21
2 -1 32 15.7002 4.83815 14
2 1 32 9.92077 4.48058 12
2 1 32 27.4425 8.24016 14
2 1 32 18.7627 5.61844 17
-2 1 -32 9.97916 3.39587 23
2 1 32 8.30586 4.06718 19
2 1 32 12.4569 4.14421 21
3 -1 32 26.6637 6.28649 17
3 -1 32 35.3810 7.94249 19
3 -1 32 25.7949 6.19878 16
3 -1 32 26.9363 6.07705 12
-3 -1 -32 30.3841 5.29333 23
3 -1 32 28.9921 5.52234 21
3 1 32 15.3531 5.55051 19
3 1 32 34.1166 6.18707 21
3 1 32 11.9223 5.91854 14
3 1 32 24.1361 5.59862 12
3 1 32 24.7264 5.65443 17
-3 1 -32 21.8847 4.84030 23
-6 -2 32 141.376 13.0020 19
-6 -2 32 112.310 11.4536 12
-6 -2 32 143.136 12.9791 14
6 -2 -32 134.895 12.4434 15
-6 -2 32 121.468 10.1974 21
6 -2 -32 124.410 9.93111 23
-6 -2 32 126.254 11.7350 17
-6 2 32 115.062 12.8125 12
6 2 -32 114.321 10.4096 23
-6 2 32 137.032 11.5150 21
-5 -2 32 2.08612 2.66377 14
5 -2 -32 2.58178 2.18420 23
5 -2 -32 -1.8338 1.92256 15
-5 -2 32 3.98096 3.41162 17
-5 -2 32 -0.1311 2.95892 19
-5 -2 32 1.82558 2.26621 12
-5 -2 32 2.45106 1.71689 21
5 2 -32 2.07322 2.65381 23
-5 2 32 6.32017 3.93545 12
-5 2 32 4.12280 2.33867 21
4 -2 -32 42.8154 5.48738 23
-4 -2 32 55.1781 10.0895 19
4 -2 -32 45.6116 8.10003 15
-4 -2 32 41.1230 8.15471 12
-4 -2 32 39.8975 8.52695 14
-4 -2 32 39.5490 8.01574 17
-4 -2 32 33.6959 6.21910 21
4 2 -32 43.3526 7.26819 23
-4 2 32 36.5490 7.75978 12
-4 2 32 48.2460 8.36726 21
3 -2 -32 227.668 15.4251 15
-3 -2 32 201.545 15.5020 14
-3 -2 32 186.974 13.2869 21
-3 -2 32 217.123 15.9950 17
-3 -2 32 204.002 15.7897 19
-3 -2 32 209.369 15.7150 12
3 -2 -32 211.528 12.3838 23
-3 2 32 187.646 16.0266 12
3 2 -32 219.164 13.9346 23
-3 2 32 187.418 14.0574 21
2 -2 -32 49.1065 9.24404 15
2 -2 -32 35.1439 5.70392 23
-2 -2 32 32.2532 7.71976 14
-2 -2 32 24.0302 6.07596 17
-2 -2 32 31.5642 7.91460 19
-2 -2 32 33.1163 7.03215 12
-2 -2 32 45.9298 8.23544 21
-2 2 32 32.3256 7.43043 12
-2 2 32 28.7230 6.83074 21
2 2 -32 24.7471 5.39445 23
-1 -2 32 -0.1923 2.56816 14
-1 -2 32 4.49627 2.90634 21
-1 -2 32 -3.7322 2.73936 19
1 -2 -32 5.40849 2.63567 15
1 -2 -32 -0.7551 2.09330 23
-1 -2 32 3.94908 2.81197 12
-1 -2 32 -1.4924 1.98366 17
-1 2 32 3.94239 3.38481 21
1 2 -32 0.50109 2.44473 23
-1 2 32 1.24548 2.13138 12
0 -2 32 80.1993 8.48705 21
0 -2 32 83.1696 10.1732 19
0 -2 32 69.7746 10.7059 14
0 -2 32 71.4954 8.88020 12
0 -2 -32 75.4686 8.49992 15
0 -2 -32 76.8895 7.11926 23
0 -2 32 77.4660 9.21016 17
0 2 -32 75.0273 8.21713 23
0 2 32 65.1255 10.8472 12
0 2 32 81.9116 9.25491 21
1 -2 32 88.6756 10.0291 17
-1 -2 -32 79.8647 8.66728 15
1 -2 32 81.6660 9.96081 19
1 -2 32 87.0790 10.0739 12
1 -2 32 89.5770 8.61344 21
-1 -2 -32 92.2936 7.72104 23
1 -2 32 92.4021 10.8200 14
1 2 32 102.685 10.9390 12
-1 2 -32 91.8293 8.83892 23
1 2 32 82.1079 9.19196 21
2 -2 32 1.29005 2.65172 21
2 -2 32 -0.6967 2.87460 14
2 -2 32 2.69125 2.43654 17
2 -2 32 -2.8356 2.00257 22
-2 -2 -32 -1.2836 2.08450 23
-2 -2 -32 -2.5579 1.70090 15
2 -2 32 -1.3706 2.72975 19
2 -2 32 -2.4533 3.01227 12
-2 2 -32 1.95459 2.75688 23
2 2 32 3.16220 2.27778 21
-6 0 33 -2.5218 2.30666 17
-6 0 33 2.11720 2.51284 19
6 0 -33 2.70247 3.01681 23
-6 0 33 0.07216 2.29954 21
-6 0 33 -1.0520 3.04465 12
-5 0 33 -1.0080 2.08168 12
5 0 -33 2.72421 2.47827 23
-5 0 33 9.23828 3.39927 21
-5 0 33 0.04237 2.49294 19
-5 0 33 -5.0664 2.34281 17
-4 0 33 1.95788 2.29900 21
-4 0 33 0.24334 2.59653 12
-4 0 33 -1.8595 2.75532 19
4 0 -33 -3.8596 1.81729 23
-4 0 33 -2.1680 1.69234 17
-3 0 33 1.33087 2.79848 17
-3 0 33 2.27970 3.38830 19
-3 0 33 0.24125 2.60258 21
3 0 -33 4.91674 2.98391 23
-3 0 33 2.03589 2.62780 12
-2 0 33 3.68573 4.01724 12
-2 0 33 -2.7122 2.29405 19
-2 0 33 1.82158 2.97895 17
-2 0 33 0.21283 2.18852 21
-2 0 33 1.11692 3.39527 14
2 0 -33 3.11148 2.43938 23
1 0 -33 -3.3619 1.75115 23
-1 0 33 -0.8770 2.06256 14
-1 0 33 -2.2253 2.28631 21
-1 0 33 -2.3972 2.54392 12
-1 0 33 1.66966 2.80570 17
-1 0 33 1.05610 2.38507 19
0 0 33 -3.8850 2.50368 12
0 0 33 0.79492 2.63784 19
0 0 33 1.49439 2.54734 21
0 0 -33 0.91993 2.51546 23
0 0 33 1.94057 3.30671 14
1 0 33 8.36558 3.19200 19
-1 0 -33 5.28271 2.93083 23
1 0 33 1.30417 3.25525 14
1 0 33 -0.8514 2.59590 12
1 0 33 1.36097 2.52692 17
1 0 33 -3.4901 2.23822 21
2 0 33 7.11625 3.45738 12
2 0 33 -2.5663 2.91234 17
2 0 33 1.56034 2.60128 21
2 0 33 4.40443 3.41802 19
2 0 33 -6.1162 2.92387 14
5 -1 -33 55.2262 9.02836 15
-5 -1 33 60.5665 11.3642 14
-5 -1 33 61.5190 11.0680 17
-5 -1 33 62.7374 10.9887 19
-5 -1 33 66.6010 7.75850 21
5 -1 -33 45.7361 7.28448 23
-5 -1 33 50.2920 8.93029 12
-5 1 33 42.0981 7.25843 21
-5 1 33 39.8018 8.39669 12
5 1 -33 48.0219 8.07601 23
-5 1 33 53.2206 11.4925 17
-4 -1 33 157.576 13.5542 17
-4 -1 33 118.970 12.2262 19
-4 -1 33 135.223 11.0208 21
-4 -1 33 138.407 13.3259 12
4 -1 -33 133.304 10.1656 23
4 -1 -33 109.513 10.7929 15
-4 -1 33 125.712 13.0490 14
4 1 -33 130.031 10.6606 23
-4 1 33 126.550 13.1802 12
-4 1 33 149.056 11.9705 21
-4 1 33 130.152 13.9827 17
-3 -1 33 40.2781 8.44971 19
3 -1 -33 43.8303 7.47679 15
-3 -1 33 47.5397 9.16456 12
-3 -1 33 36.0178 8.18721 14
-3 -1 33 22.5858 6.28724 17
3 -1 -33 40.8321 6.73170 23
-3 -1 33 34.7271 6.41807 21
-3 1 33 32.3146 7.71160 12
-3 1 33 41.2224 8.30625 21
3 1 -33 50.2556 6.45267 23
-3 1 33 30.6029 8.38611 17
-2 -1 33 -4.7479 2.05096 14
-2 -1 33 0.23621 2.50231 19
2 -1 -33 0.40458 2.39560 15
-2 -1 33 -5.4199 1.97638 17
-2 -1 33 8.84041 3.68582 21
-2 -1 33 0.50107 2.98612 12
2 -1 -33 0.16260 2.13717 23
2 1 -33 2.37026 2.35459 23
-2 1 33 2.22817 2.05858 21
-2 1 33 0.41407 3.58044 12
-2 1 33 0.55054 3.42622 17
-2 1 33 -2.1233 3.30588 19
-1 -1 33 177.659 12.8532 21
1 -1 -33 191.434 12.0254 23
1 -1 -33 192.826 14.4531 15
-1 -1 33 198.871 16.0559 14
-1 -1 33 197.488 15.5534 17
-1 -1 33 175.399 15.0827 19
-1 -1 33 181.314 14.8712 12
1 1 -33 185.551 12.6937 23
-1 1 33 179.433 13.3435 21
-1 1 33 162.083 15.2423 17
-1 1 33 168.655 15.3666 19
-1 1 33 178.783 15.1843 12
-1 1 33 190.440 16.7637 14
0 -1 33 146.901 13.1433 12
0 -1 33 129.736 12.8081 14
0 -1 -33 139.547 10.0546 23
0 -1 33 143.009 11.5214 21
0 -1 33 162.326 13.7299 17
0 -1 33 130.725 13.0562 19
0 1 -33 117.223 10.0773 23
0 1 33 166.601 14.1878 12
0 1 33 160.967 12.5490 21
0 1 33 144.459 14.5050 19
0 1 33 160.532 14.8204 14
0 1 33 151.913 14.0984 17
1 -1 33 42.4207 7.37386 21
-1 -1 -33 61.6732 6.50094 23
1 -1 33 53.9549 10.4906 14
1 -1 33 41.4053 8.03917 12
1 -1 33 45.7028 8.31204 17
1 -1 33 45.3730 9.21942 19
1 1 33 43.0855 8.23480 17
1 1 33 40.3981 7.70093 12
1 1 33 55.8902 11.2823 14
1 1 33 60.8392 8.15377 21
1 1 33 55.0385 11.0355 19
3 -2 -33 7.61212 3.96404 15
-2 -2 33 18.0825 5.25889 12
-2 -2 33 18.1904 5.33494 17
-2 -2 33 21.0912 6.14410 14
-2 -2 33 13.9256 5.66513 19
2 -2 -33 12.4580 3.95336 23
-2 -2 33 16.2274 4.26106 21
2 -2 -33 17.5321 5.46769 15
2 2 -33 15.3228 4.76288 23
-2 2 33 15.0587 5.14364 21
-2 2 33 11.5986 4.96798 12
1 -2 -33 17.0896 4.91986 15
-1 -2 33 10.7382 3.77875 21
-1 -2 33 14.1810 5.65387 12
1 -2 -33 16.7971 3.77616 23
-1 2 33 23.9656 6.29206 12
1 2 -33 18.4898 4.82969 23
-1 2 33 13.7013 5.03407 21
0 0 0 0.00 0.00 0
_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 0.5674
_exptl_absorpt_correction_T_min 0.4681
_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 0.71070 11.167 5.299 20.540 90.013 96.048 89.988
)
;
_shelx_hkl_checksum 91843
_shelx_res_file
;
TITL mo_b3105_0m_a.res in P2(1)/c
mo_b3105_0m.res
created by SHELXL-2018/3 at 10:10:55 on 04-Jul-2023
REM Old TITL mo_b3105_0m_a.res in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.102, Rweak 0.003, Alpha 0.031
REM 0.765 for 22 systematic absences, Orientation as input
REM Formula found by SHELXT: C9 N4 I S F2
CELL 0.71073 11.1839 5.2951 20.5442 90 96.137 90
ZERR 4 0.0022 0.0006 0.0027 0 0.006 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H F I N S
UNIT 44 36 8 4 4 4
L.S. 20 0 0
PLAN 5
TEMP -173.15
CONF
BIND I1 N1
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT -30 85
REM
REM
REM
WGHT 0.018700 0.930100
FVAR 0.37978
I1 4 0.139651 0.454572 0.607140 11.00000 0.01687 0.01338 =
0.01582 -0.00098 -0.00106 0.00101
S1 6 0.402589 0.940399 0.631847 11.00000 0.02284 0.01741 =
0.02085 -0.00131 0.00504 0.00025
F1 3 -0.071022 0.051354 0.621683 11.00000 0.03127 0.02870 =
0.01596 -0.00512 0.00873 -0.00725
F2 3 0.179621 0.287587 0.459932 11.00000 0.02922 0.02815 =
0.02345 -0.00364 0.00949 -0.01313
N1 5 0.229691 0.824112 0.701658 11.00000 0.02438 0.01717 =
0.01824 -0.00145 0.00270 -0.00397
C10 1 -0.035252 0.031457 0.561328 11.00000 0.01916 0.01711 =
0.01389 -0.00156 0.00305 -0.00020
C5 1 0.349598 1.169442 0.748018 11.00000 0.02200 0.01907 =
0.02168 -0.00392 -0.00045 -0.00240
C7 1 0.177828 1.029935 0.799106 11.00000 0.02848 0.02647 =
0.01924 -0.00268 0.00558 -0.00136
C11 1 0.091925 0.145493 0.481155 11.00000 0.01847 0.01617 =
0.01631 -0.00029 0.00278 -0.00212
C9 1 0.057726 0.181865 0.543520 11.00000 0.01660 0.01375 =
0.01477 -0.00054 -0.00014 0.00088
C6 1 0.275429 1.190962 0.797953 11.00000 0.02977 0.02338 =
0.02101 -0.00658 0.00193 -0.00177
C4 1 0.321944 0.985302 0.700029 11.00000 0.01804 0.01483 =
0.01649 0.00016 -0.00010 0.00079
C8 1 0.159802 0.847888 0.750698 11.00000 0.02692 0.02397 =
0.02022 -0.00168 0.00467 -0.00677
C1 1 0.491912 1.226523 0.631062 11.00000 0.02755 0.02321 =
0.02812 -0.00141 0.00818 -0.00570
C2 1 0.533566 1.251001 0.564758 11.00000 0.03456 0.03555 =
0.02739 0.00658 0.00472 -0.00667
C3 1 0.646833 1.246856 0.552868 11.00000 0.03359 0.05414 =
0.02629 -0.00440 0.00900 -0.01083
H3A 2 0.665704 1.270539 0.508435 11.00000 0.05746
H8 2 0.091092 0.735303 0.750574 11.00000 0.03692
H5 2 0.418203 1.272611 0.747496 11.00000 0.03507
H7 2 0.125769 1.039532 0.831743 11.00000 0.04244
H1A 2 0.440836 1.371857 0.636562 11.00000 0.04203
H2 2 0.462505 1.259056 0.524459 11.00000 0.04965
H6 2 0.290956 1.312755 0.829938 11.00000 0.03330
H1B 2 0.564273 1.214704 0.666114 11.00000 0.03154
H3B 2 0.714355 1.232167 0.589147 11.00000 0.03858
HKLF 4
REM mo_b3105_0m_a.res in P2(1)/c
REM wR2 = 0.046873, GooF = S = 1.12011, Restrained GooF = 1.12011 for all data
REM R1 = 0.019415 for 5342 Fo > 4sig(Fo) and 0.021827 for all 5719 data
REM 181 parameters refined using 0 restraints
END
WGHT 0.0187 0.9301
REM Highest difference peak 0.905, deepest hole -0.729, 1-sigma level 0.088
Q1 1 0.5818 1.1377 0.5784 11.00000 0.05 0.91
Q2 1 0.3665 0.8612 0.6135 11.00000 0.05 0.87
Q3 1 0.5667 1.3574 0.5843 11.00000 0.05 0.81
Q4 1 0.1707 0.4625 0.5851 11.00000 0.05 0.78
Q5 1 0.0805 0.4293 0.6170 11.00000 0.05 0.63
;
_shelx_res_checksum 2657
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I I1 0.13965(2) 0.45457(2) 0.60714(2) 0.01556(2) Uani d 1 . .
S S1 0.40259(3) 0.94040(6) 0.63185(2) 0.02017(6) Uani d 1 . .
F F1 -0.07102(9) 0.05135(19) 0.62168(4) 0.02486(17) Uani d 1 . .
F F2 0.17962(9) 0.28759(19) 0.45993(5) 0.02646(18) Uani d 1 . .
N N1 0.22969(11) 0.8241(2) 0.70166(6) 0.01990(19) Uani d 1 . .
C C10 -0.03525(12) 0.0315(2) 0.56133(6) 0.01663(19) Uani d 1 . .
C C5 0.34960(12) 1.1694(3) 0.74802(7) 0.0211(2) Uani d 1 . .
C C7 0.17783(15) 1.0299(3) 0.79911(7) 0.0245(3) Uani d 1 . .
C C11 0.09192(11) 0.1455(2) 0.48116(6) 0.01691(19) Uani d 1 . .
C C9 0.05773(11) 0.1819(2) 0.54352(6) 0.01517(18) Uani d 1 . .
C C6 0.27543(14) 1.1910(3) 0.79795(7) 0.0248(3) Uani d 1 . .
C C4 0.32194(11) 0.9853(2) 0.70003(6) 0.01659(19) Uani d 1 . .
C C8 0.15980(14) 0.8479(3) 0.75070(7) 0.0236(2) Uani d 1 . .
C C1 0.49191(14) 1.2265(3) 0.63106(8) 0.0259(3) Uani d 1 . .
C C2 0.53357(17) 1.2510(4) 0.56476(9) 0.0324(3) Uani d 1 . .
C C3 0.64683(17) 1.2469(5) 0.55287(9) 0.0376(4) Uani d 1 . .
H H3A 0.666(3) 1.271(6) 0.5084(14) 0.057(8) Uiso d 1 . .
H H8 0.091(2) 0.735(5) 0.7506(12) 0.037(6) Uiso d 1 . .
H H5 0.418(2) 1.273(5) 0.7475(11) 0.035(6) Uiso d 1 . .
H H7 0.126(2) 1.040(5) 0.8317(14) 0.042(7) Uiso d 1 . .
H H1A 0.441(2) 1.372(6) 0.6366(13) 0.042(7) Uiso d 1 . .
H H2 0.463(2) 1.259(6) 0.5245(13) 0.050(8) Uiso d 1 . .
H H6 0.291(2) 1.313(5) 0.8299(11) 0.033(6) Uiso d 1 . .
H H1B 0.564(2) 1.215(5) 0.6661(11) 0.032(6) Uiso d 1 . .
H H3B 0.714(2) 1.232(5) 0.5891(12) 0.039(7) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.01687(4) 0.01338(3) 0.01582(3) 0.00101(2) -0.00106(2) -0.00098(2)
S1 0.02284(14) 0.01741(13) 0.02085(13) 0.00025(11) 0.00504(11) -0.00131(11)
F1 0.0313(4) 0.0287(5) 0.0160(3) -0.0073(4) 0.0087(3) -0.0051(3)
F2 0.0292(4) 0.0281(4) 0.0235(4) -0.0131(4) 0.0095(3) -0.0036(3)
N1 0.0244(5) 0.0172(5) 0.0182(4) -0.0040(4) 0.0027(4) -0.0015(4)
C10 0.0192(5) 0.0171(5) 0.0139(4) -0.0002(4) 0.0031(4) -0.0016(4)
C5 0.0220(5) 0.0191(5) 0.0217(5) -0.0024(4) -0.0004(4) -0.0039(4)
C7 0.0285(6) 0.0265(6) 0.0192(5) -0.0014(5) 0.0056(5) -0.0027(5)
C11 0.0185(5) 0.0162(5) 0.0163(5) -0.0021(4) 0.0028(4) -0.0003(4)
C9 0.0166(4) 0.0137(4) 0.0148(4) 0.0009(4) -0.0001(3) -0.0005(4)
C6 0.0298(6) 0.0234(6) 0.0210(6) -0.0018(5) 0.0019(5) -0.0066(5)
C4 0.0180(5) 0.0148(5) 0.0165(5) 0.0008(4) -0.0001(4) 0.0002(4)
C8 0.0269(6) 0.0240(6) 0.0202(5) -0.0068(5) 0.0047(4) -0.0017(5)
C1 0.0276(6) 0.0232(6) 0.0281(7) -0.0057(5) 0.0082(5) -0.0014(5)
C2 0.0346(8) 0.0356(9) 0.0274(7) -0.0067(7) 0.0047(6) 0.0066(6)
C3 0.0336(8) 0.0541(12) 0.0263(7) -0.0108(8) 0.0090(6) -0.0044(8)
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C9 I1 N1 . . 173.90(4) ?
C4 S1 C1 . . 102.91(7) ?
C4 N1 I1 . . 129.30(9) ?
C4 N1 C8 . . 117.96(12) ?
C8 N1 I1 . . 112.43(9) ?
F1 C10 C11 . 3_556 118.13(11) ?
F1 C10 C9 . . 120.12(11) ?
C11 C10 C9 3_556 . 121.74(11) ?
C6 C5 C4 . . 118.22(13) ?
C6 C5 H5 . . 120.7(15) ?
C4 C5 H5 . . 121.0(15) ?
C6 C7 H7 . . 122.0(17) ?
C8 C7 C6 . . 118.05(14) ?
C8 C7 H7 . . 119.9(17) ?
F2 C11 C10 . 3_556 118.29(11) ?
F2 C11 C9 . . 120.24(11) ?
C10 C11 C9 3_556 . 121.45(11) ?
C10 C9 I1 . . 121.41(9) ?
C11 C9 I1 . . 121.77(9) ?
C11 C9 C10 . . 116.81(11) ?
C5 C6 H6 . . 120.0(15) ?
C7 C6 C5 . . 119.64(13) ?
C7 C6 H6 . . 120.4(15) ?
N1 C4 S1 . . 113.22(10) ?
N1 C4 C5 . . 122.60(12) ?
C5 C4 S1 . . 124.17(10) ?
N1 C8 C7 . . 123.47(14) ?
N1 C8 H8 . . 117.6(15) ?
C7 C8 H8 . . 118.9(15) ?
S1 C1 H1A . . 109.2(16) ?
S1 C1 H1B . . 109.7(14) ?
C2 C1 S1 . . 107.84(12) ?
C2 C1 H1A . . 106.4(16) ?
C2 C1 H1B . . 110.3(13) ?
H1A C1 H1B . . 113(2) ?
C1 C2 H2 . . 115.2(15) ?
C3 C2 C1 . . 124.68(17) ?
C3 C2 H2 . . 120.0(15) ?
C2 C3 H3A . . 119.0(17) ?
C2 C3 H3B . . 121.7(14) ?
H3A C3 H3B . . 119(2) ?
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
I1 N1 . 2.8628(12) ?
I1 C9 . 2.0921(12) ?
S1 C4 . 1.7613(14) ?
S1 C1 . 1.8158(16) ?
F1 C10 . 1.3471(15) ?
F2 C11 . 1.3452(15) ?
N1 C4 . 1.3422(17) ?
N1 C8 . 1.3454(18) ?
C10 C11 3_556 1.3867(18) ?
C10 C9 . 1.3895(18) ?
C5 C6 . 1.391(2) ?
C5 C4 . 1.3976(18) ?
C5 H5 . 0.94(3) ?
C7 C6 . 1.387(2) ?
C7 C8 . 1.384(2) ?
C7 H7 . 0.94(3) ?
C11 C9 . 1.3891(17) ?
C6 H6 . 0.92(2) ?
C8 H8 . 0.97(3) ?
C1 C2 . 1.492(2) ?
C1 H1A . 0.97(3) ?
C1 H1B . 1.03(2) ?
C2 C3 . 1.316(3) ?
C2 H2 . 1.09(3) ?
C3 H3A . 0.97(3) ?
C3 H3B . 1.01(2) ?
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
I1 N1 C4 S1 . . . . -4.91(15) ?
I1 N1 C4 C5 . . . . 174.94(10) ?
I1 N1 C8 C7 . . . . -173.81(13) ?
S1 C1 C2 C3 . . . . -117.0(2) ?
F1 C10 C9 I1 . . . . -2.97(17) ?
F1 C10 C9 C11 . . . . 178.18(12) ?
F2 C11 C9 I1 . . . . -0.19(17) ?
F2 C11 C9 C10 . . . . 178.65(12) ?
C10 C11 C9 I1 3_556 . . . -178.42(10) ?
C10 C11 C9 C10 3_556 . . . 0.4(2) ?
C11 C10 C9 I1 3_556 . . . 178.43(10) ?
C11 C10 C9 C11 3_556 . . . -0.4(2) ?
C6 C5 C4 S1 . . . . 177.45(11) ?
C6 C5 C4 N1 . . . . -2.4(2) ?
C6 C7 C8 N1 . . . . -2.1(2) ?
C4 S1 C1 C2 . . . . -162.02(12) ?
C4 N1 C8 C7 . . . . 0.3(2) ?
C4 C5 C6 C7 . . . . 0.5(2) ?
C8 N1 C4 S1 . . . . -177.88(11) ?
C8 N1 C4 C5 . . . . 2.0(2) ?
C8 C7 C6 C5 . . . . 1.6(2) ?
C1 S1 C4 N1 . . . . 165.66(10) ?
C1 S1 C4 C5 . . . . -14.19(14) ?