#------------------------------------------------------------------------------
#$Date: 2022-10-14 03:46:53 +0200 (Fri, 14 Oct 2022) $
#$Revision: 278580 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/26/2022684.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_2022684
loop_
_publ_author_name
'Blockhaus, Tobias'
'S\"unkel, Karlheinz'
_publ_section_title
;
 Isolation and crystal and molecular structures of [(C5H2Br3)2Fe],
 [(C5HBr4)2Fe] and [(C5Br5)(C5Br4HgBr)Fe]
;
_journal_coeditor_code           QW3001
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S205322962200955X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Fe (C5 H2 Br3)2]'
_chemical_formula_moiety         'C10 H4.04 Br5.96 Fe'
_chemical_formula_sum            'C10 H4.04 Br5.96 Fe'
_chemical_formula_weight         656.69
_chemical_name_systematic
;
Bis(1,2,3-tribromocyclopentadienyl)iron(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                88.745(4)
_cell_angle_beta                 84.993(3)
_cell_angle_gamma                77.728(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0903(3)
_cell_length_b                   7.4318(5)
_cell_length_c                   13.8071(5)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.0790
_cell_measurement_theta_min      4.3510
_cell_volume                     708.21(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent XCalibur 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9297
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         4.356
_exptl_absorpt_coefficient_mu    17.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.048
_refine_diff_density_max         2.305
_refine_diff_density_min         -0.967
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0263P)^2^+2.1323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                2496
_reflns_number_total             3234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qw3001sup1.cif
_cod_data_source_block           compd_3
_cod_database_code               2022684
_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   0.042
_shelx_estimated_absorpt_t_max   0.481
_shelx_hkl_file
;
   0   0   3 6091.36 254.474   6
   0   0  -3 6137.20 235.082   8
   0   0  -3 7011.98 275.405   6
   0   0  -3 6283.84 315.880   3
   0   0   3 6103.30 237.001   1
   0   0   3 6013.37 315.412   3
   0   0  -3 6699.50 242.878   1
   0   0  -4 287346. 3523.45   1
   0   0   4 273657. 3517.03   1
   0   0   4 275355. 3595.01   6
   0   0   4 266933. 3861.05   3
   0   0  -4 278420. 3626.45   2
   0   0  -4 271662. 3504.59   8
   0   0  -5 3196.63 255.304   2
   0   0   5 2874.61 215.009   1
   0   0   5 3214.68 244.100   6
   0   0  -5 3008.21 208.289   8
   0   0   5 3035.23 314.119   3
   0   0   6 5493.68 324.719   1
   0   0  -6 6243.90 387.505   2
   0   0  -6 5364.26 310.024   8
   0   0   6 5130.67 422.009   3
   0   0   6 5595.74 346.770   6
   0   0  -7 7964.72 398.205   8
   0   0   7 7509.91 411.002   1
   0   0   7 7487.44 435.439   6
   0   0   7 8046.95 572.463   3
   0   0  -7 8517.53 492.066   2
   0   0  -8 340.791 106.280   4
   0   0   8 456.804 128.587   1
   0   0  -8 341.290 100.881   8
   0   0   8 295.223 171.601   3
   0   0  -8 344.500 139.758   2
   0   0   8 318.196 130.774   6
   0   0   9 67.1774 157.291   3
   0   0   9 70.5686 114.823   6
   0   0   9 164.571 121.323   1
   0   0  -9 126.212 83.8249   8
   0   0  -9 41.0818 101.887   4
   0   0  -9 366.987 175.817   2
   0   0 -10 14280.3 657.663   4
   0   0  10 14146.1 732.335   6
   0   0  10 13559.7 678.212   1
   0   0  10 12067.4 851.010   3
   0   0 -10 13207.3 617.614   8
   0   0 -10 13696.2 776.070   2
   0   0 -11 13314.2 645.573   8
   0   0  11 12261.0 684.009   1
   0   0 -11 12680.8 787.764   2
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   0   0  11 12307.1 726.005   6
   0   0 -11 13420.0 672.274   4
   0   0 -12 55048.8 1799.96   2
   0   0 -12 56363.9 1463.29   8
   0   0 -12 55862.3 1539.85   4
   0   0  12 53592.7 2059.91   3
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   0   0  13 323.823 244.925   3
   0   0  13 178.181 126.420   1
   0   0 -13 801.549 225.034   4
   0   0 -13 670.402 267.276   2
   0   0  13 481.514 209.655   6
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   0   0  14 1581.26 307.529   1
   0   0  14 1743.78 341.480   6
   0   0 -14 1341.12 319.386   2
   0   0 -14 1318.71 252.271   4
   0   0 -15 886.947 335.781   2
   0   0  15 956.050 291.252   6
   0   0  15 952.632 364.329   3
   0   0 -16 480.150 242.352   2
   0   0  16 835.605 412.410   3
   0   0  17 325.568 352.429   3
   0   0 -17 1049.41 353.329   2
   0  -1  17 2102.93 490.051   3
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   0   1 -17 1200.48 318.515   7
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   0  -1  11 6561.22 620.193   3
   0   1 -11 6883.64 379.512   8
   0   1 -11 7464.23 600.156   2
   0   1 -10 7133.83 369.668   8
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   0  -1  10 6998.74 591.766   3
   0   1  -9 1704.43 166.513   8
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   0   1  -7 70922.1 1190.01   8
   0  -1   7 70947.4 1579.74   1
   0  -1   7 71603.4 1613.40   6
   0  -1   7 72561.6 1729.60   3
   0  -1   6 6752.79 416.506   6
   0   1  -6 5989.07 242.279   8
   0  -1   6 5826.89 408.038   3
   0  -1   6 5989.91 385.746   1
   0  -1   5 22890.7 753.660   6
   0  -1   5 23351.7 755.541   3
   0  -1   5 24509.7 533.721   8
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   0  -1   4 11523.3 287.502   8
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   0  -1   4 10843.4 440.313   3
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   0   1  -3 76199.4 1203.77   3
   0  -1   3 73408.5 1222.26   3
   0   1  -3 76436.4 1311.88   7
   0  -1   3 76026.4 1358.11   6
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   0   1   3 1604.51 123.058   4
   0  -1  -3 1463.67 120.733   4
   0  -1  -4 99432.8 1800.11   8
   0  -1  -4 100424. 1488.59   1
   0  -1  -4 100407. 1679.85   2
   0   1   4 100221. 1503.47   4
   0   1   4 96292.9 1927.25   3
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   0  -1  -4 94645.9 1474.41   4
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   0   1   6 2833.28 374.088   3
   0  -1  -6 2729.95 263.486   2
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   0  -1  -6 2779.39 206.832   4
   0   1   6 2914.77 228.688   1
   0  -1  -7 617.980 118.397   4
   0  -1  -7 442.484 140.965   8
   0   1   7 389.516 208.415   3
   0   1   7 761.803 141.824   1
   0  -1  -7 438.297 131.037   2
   0   1   8 977.655 273.783   3
   0  -1  -8 971.731 154.450   4
   0  -1  -8 1004.28 205.905   8
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   0   1   9 4618.82 353.466   1
   0  -1  -9 5037.49 435.814   2
   0   1   9 4117.17 507.506   3
   0  -1  -9 4542.43 324.500   4
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   0   1  10 772.443 175.787   1
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   0  -1 -10 1186.25 228.385   8
   0   1  10 721.631 293.937   3
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   0  -1 -11 1610.84 233.482   4
   0   1  11 1129.37 308.107   3
   0   1  11 1538.85 237.151   1
   0  -1 -12 20905.7 857.139   4
   0  -1 -12 21034.5 974.975   8
   0   1  12 19567.9 1259.66   3
   0   1  12 20345.1 896.247   1
   0  -1 -12 21404.2 1087.60   2
   0  -1 -13 1101.03 265.675   8
   0   1  13 1266.24 393.924   3
   0   1  13 1047.15 221.368   1
   0  -1 -13 1031.91 297.301   2
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   0  -1 -14 5963.45 643.494   2
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   0  -1 -14 6443.19 561.977   8
   0  -1 -15 10265.5 883.115   2
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   0   1  16 29837.0 1864.44   3
   0  -1 -16 31526.1 1640.74   2
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   0  -1 -17 1974.93 448.301   2
   0   2 -17-225.155 272.597   2
   0   2 -17 148.830 273.903   7
   0  -2  17 226.288 226.596   6
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   0  -2  10 37.7221 138.443   6
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   0   2  -9 46.9589 32.0832   8
   0   2  -9 99.8609 150.394   7
   0   2  -8 5544.45 470.103   7
   0  -2   8 5451.30 477.980   6
   0   2  -8 4744.22 195.480   8
   0  -2   8 5310.81 417.276   3
   0  -2   7 65920.6 1675.01   6
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   0  -2   7 69180.5 1489.35   3
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   0  -2   6 2921.58 256.001   3
   0  -2   6 2181.59 125.536   8
   0   2  -6 2257.82 271.590   7
   0   2  -5 30533.0 728.824   3
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   0  -2   4 34149.8 584.100   8
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   0  -2   4 34606.4 712.459   3
   0  -2   4 33979.8 1028.62   6
   0   2  -3 331253. 4626.55   7
   0  -2   3 336101. 4505.09   5
   0  -2   3 341986. 4749.03   6
   0  -2   2 30925.2 833.255   5
   0   2  -2 31232.5 879.975   7
   0  -2   2 32218.4 966.210   6
   0  -2   1 45270.6 1202.20   6
   0   2  -1 45590.4 1158.36   7
   0  -2   1 45448.7 1135.83   5
   0  -2   0 16580.3 428.187   3
   0   2   0 18182.6 465.497   3
   0  -2   0 16469.4 674.716   4
   0   2   0 17032.8 706.777   7
   0  -2  -1 65568.7 1377.77   4
   0  -2  -1 66158.6 1201.71   3
   0   2   1 65609.2 1237.29   3
   0   2   1 62658.7 1446.24   7
   0  -2  -2 193.926 116.384   4
   0   2   2 122.051 102.246   7
   0   2   2 84.0817 93.4899   3
   0   2   3 4290.81 301.120   7
   0  -2  -3 4748.33 288.168   4
   0   2   3 4542.31 362.349   3
   0   2   3 4845.81 286.769   1
   0   2   4 60481.0 1534.77   3
   0   2   4 59083.0 1151.29   1
   0  -2  -4 59363.9 1185.54   4
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   0   2   5 17251.2 836.669   3
   0   2   5 16213.3 550.142   1
   0  -2  -5 17423.2 704.091   2
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   0   2   6 6467.57 355.004   1
   0  -2  -6 6872.24 457.656   2
   0  -2  -6 7004.31 532.060   8
   0   2   6 7480.72 584.654   3
   0   2   7 66227.5 1952.92   3
   0  -2  -7 63207.4 1315.92   4
   0  -2  -7 64208.4 1592.80   2
   0   2   7 62431.5 1324.71   1
   0  -2  -7 67559.8 1799.63   8
   0  -2  -8 1751.88 313.777   2
   0   2   8 1168.20 188.141   1
   0   2   8 1551.62 349.943   3
   0  -2  -8 1300.47 194.414   4
   0  -2  -8 1205.86 266.237   8
   0  -2  -9 80153.3 1642.99   4
   0   2   9 82420.9 1708.27   1
   0  -2  -9 83047.2 2120.11   8
   0   2   9 80752.7 2418.79   3
   0  -2  -9 79830.7 1987.12   2
   0  -2 -10 898.038 181.084   4
   0  -2 -10 830.717 239.468   8
   0   2  10 1118.10 331.454   3
   0  -2 -10 931.938 261.557   2
   0   2  10 1010.06 184.345   1
   0  -2 -11 27466.0 1206.69   8
   0   2  11 25570.9 948.865   1
   0   2  11 25542.8 1437.70   3
   0  -2 -11 24907.1 894.042   4
   0  -2 -11 24952.6 1144.55   2
   0  -2 -12 2717.19 303.136   4
   0  -2 -12 3053.89 429.375   8
   0   2  12 1903.33 451.645   3
   0  -2 -12 2357.22 391.666   2
   0   2  12 2467.46 314.161   1
   0  -2 -13 1118.80 298.531   8
   0   2  13 772.817 197.399   1
   0  -2 -13 748.264 236.570   2
   0   2  13 937.861 426.295   3
   0   2  14 328.010 305.851   3
   0  -2 -14 532.423 252.556   8
   0  -2 -14 438.102 245.263   2
   0  -2 -15 4964.93 635.401   2
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   3   1  -4 1627.46 219.728   2
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   3   3   4 134102. 2649.45   1
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   3   4 -10 19.0052 166.973   2
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   3   4  -5 4835.56 482.050   7
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   3   4   3 561.082 180.513   7
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   3   4   4 21878.1 1007.48   1
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   3   4   6 11563.1 749.408   1
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   3   4   7 2575.17 374.500   1
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   3   4   8 18694.8 987.706   1
   3   4   9 180.860 205.029   1
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   4  -4   3 11449.2 666.223   6
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   5  -2   6 27556.6 1168.19   6
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   6  -3   7 1283.79 506.811   5
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   7  -1   4 443.725 274.541   5
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   7  -1   9 7408.87 762.661   1
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   7   0  -8 386.091 293.140   8
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   7   0  -7 2375.32 456.935   8
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   7   0  -6 23033.8 1381.10   8
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   7   0  -3 15381.6 1060.98   8
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   7   0  -2 18397.7 1150.18   8
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   7   0  -1 7171.84 698.846   8
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   7   0   0 72.4383 205.330   8
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   7   0   1 2280.71 323.266   1
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   7   0   1 2252.77 415.455   8
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   7   0   2 5087.47 587.672   8
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   7   0   2 4947.08 487.043   1
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   7   0   3 209.295 157.353   1
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   7   0   4 1061.93 271.000   1
   7   0   4 752.153 261.800   8
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   7   0   5 360.640 202.544   1
   7   0   5 678.291 252.222   8
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   7   0   6 9660.99 771.588   1
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   7   0   7 195.013 188.568   1
   7   0   8 12139.4 940.573   1
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   7   0   9 208.733 237.818   1
   7   0  10 7383.25 772.410   1
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   7   0  11 347.810 271.312   1
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   7   0  12 526.912 246.822   1
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   7   1 -10 5383.49 726.003   8
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   7   3  -2 148.005 202.250   8
   7   3  -2 185.073 133.674   1
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   7   3   3 2437.84 388.927   1
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   7   3   4 884.582 282.287   1
   7   3   5 5728.87 613.206   1
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   7   3   6 616.871 274.662   1
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   7   3   7 5791.48 659.535   1
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   7   3   9 5272.12 658.211   1
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   7   3  10 3453.26 575.399   1
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   7   3  12 45.7970 219.147   1
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   7   4  -9 4319.66 634.925   8
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   7   4  -8 984.012 340.598   8
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   7   4  -7-34.2900 206.026   8
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   7   4  -6 144.466 237.167   8
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   7   4  -5 1762.48 429.963   8
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   7   4  -4 37.8339 224.957   8
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   7   4  -3 1214.41 277.571   1
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   7   4  -2 20148.0 1041.04   1
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   7   4  -1 2072.23 355.525   1
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   7   4   0 3347.34 450.681   1
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   7   4   1 4025.13 516.945   1
   7   4   2 12176.5 884.393   1
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   7   4   3 5745.13 622.954   1
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   7   4   5 948.597 288.329   1
   7   4   6 7367.27 739.357   1
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   7   4   9 317.787 202.345   1
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   7   4  10 1549.46 399.062   1
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   7   4  11 215.184 213.842   1
   7   5  -8 271.166 213.363   7
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   7   5  -7 363.419 244.895   7
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   7   5  -6 313.728 222.935   7
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   7   5  -3 1746.73 338.046   1
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   7   5  -2 1045.02 279.558   1
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   7   5   2 3028.04 481.641   1
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   7   5   3 983.266 315.343   1
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   7   5   5 2924.03 496.017   1
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   7   5   6 711.480 304.372   1
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   7   5   8 297.937 223.482   1
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   7   5   9-81.1416 220.910   1
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   7   5  10-11.1597 207.098   1
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   7   6  -4 1148.36 316.999   1
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   7   6  -3-98.1685 186.036   1
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   7   6  -1 3909.80 569.780   1
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   7   6   3 1232.13 384.856   1
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   7   6   4 2352.27 479.434   1
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   7   6   5 221.684 230.463   1
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   7   6   6 183.020 222.487   1
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   7   6   8-252.550 269.367   1
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   7   7  -4-166.233 215.018   1
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   7   7  -3-294.849 230.242   1
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   7   7  -2 2828.81 539.307   1
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   7   7   0 580.138 284.030   1
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   7   7   1 64.0207 264.710   1
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   7   7   2-131.234 277.868   1
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   7   7   3 324.685 263.539   1
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   7   7   4-84.0902 244.328   1
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   7   7   5 25.8024 258.916   1
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   7   7   6 224.871 272.760   1
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   8  -2  -2 723.285 306.495   8
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   8  -2   1 6787.16 967.508   5
   8  -2   1 7228.15 805.459   8
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   8  -2   2 1941.66 441.396   8
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   8  -2   6-144.417 206.636   1
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   8  -1  -5 67.1302 317.692   8
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   8  -1  -4 246.980 309.621   8
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   8  -1  -1-437.297 290.995   8
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   8  -1   0 4838.10 643.412   8
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   8  -1   1 640.968 315.044   8
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   8  -1   2 822.943 318.769   8
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   8  -1   3 2743.05 491.130   8
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   8  -1   4 215.132 239.500   8
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   8  -1   5 4146.92 542.833   1
   8  -1   5 4283.53 590.225   8
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   8  -1   6 2327.92 422.345   1
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   8  -1   7 302.149 218.370   1
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   8  -1   8-129.983 203.401   1
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   8   0  -6 1639.40 458.729   8
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   8   0  -5 2382.39 493.792   8
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   8   0  -4 1539.21 421.246   8
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   8   0  -3 658.526 318.789   8
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   8   0  -2 6781.61 771.237   8
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   8   0  -1-34.5655 225.756   8
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   8   0   0 6792.75 760.064   8
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   8   0   1 593.536 289.646   8
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   8   0   2 10571.7 923.972   8
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   8   0   3 430.204 205.607   1
   8   0   3 274.088 272.740   8
   8   0   4 15841.7 988.694   1
  -8   0  -4 13947.0 1139.96   3
   8   0   4 15926.0 1130.06   8
  -8   0  -4 18118.4 1105.02   4
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   8   0   5 2307.34 415.511   1
   8   0   5 2204.05 441.638   8
   8   0   6 7014.80 711.386   1
  -8   0  -6 8538.83 815.908   4
  -8   0  -7 847.059 306.850   4
   8   0   7 865.757 302.309   1
  -8   0  -8 265.299 239.699   4
   8   0   8 126.457 189.430   1
  -8   0  -9-65.9203 218.594   4
   8   0   9 257.061 226.793   1
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   8   1  -7 3308.86 600.300   8
  -8  -1   6-355.809 413.761   3
   8   1  -6 705.286 323.613   8
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   8   1  -5 3158.60 568.475   8
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   8   1  -4 426.735 346.434   8
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   8   1  -3 6696.09 765.282   8
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   8   1  -2 2366.13 496.965   8
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   8   1  -1 306.049 220.758   8
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   8   1   0 2108.73 443.025   8
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   8   1   1 6453.78 712.851   8
   8   1   2 1060.59 270.818   1
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   8   1   2 1291.76 387.562   8
   8   1   3 275.624 174.967   1
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   8   1   3 800.894 285.038   8
   8   1   4 380.549 210.056   1
  -8  -1  -4 264.259 192.110   4
  -8  -1  -5 11.0253 182.054   4
   8   1   5 595.884 267.090   1
  -8  -1  -6 958.760 344.376   4
   8   1   6 1364.88 341.983   1
  -8  -1  -7 944.742 310.627   4
   8   1   7 2226.02 411.087   1
  -8  -1  -8 1347.33 398.999   4
   8   1   8 1655.55 400.560   1
  -8  -1  -9 28.7054 218.711   4
   8   1   9 53.9708 188.384   1
  -8  -1 -10 3331.27 586.387   4
   8   1  10 3464.83 582.939   1
  -8  -2   7 323.958 389.567   3
   8   2  -7-279.622 282.714   8
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   8   2  -6 75.8313 247.270   8
  -8  -2   5 618.568 466.983   3
   8   2  -5-30.9552 248.479   8
  -8  -2   4 484.776 389.112   3
   8   2  -4 558.480 317.828   8
  -8  -2   3 13836.1 1343.90   3
   8   2  -3 13091.3 1064.29   8
  -8  -2   2 923.712 407.814   3
   8   2  -2 608.357 296.604   8
  -8  -2   1 4075.26 732.381   3
   8   2  -1 4424.42 639.685   8
  -8  -2   0 4259.25 723.977   3
   8   2   0 3546.41 559.431   8
  -8  -2  -1 12673.9 1178.89   3
  -8  -2  -1 12987.4 910.086   4
   8   2   1 11249.7 955.490   8
   8   2   2 6831.26 771.432   8
  -8  -2  -2 7913.17 748.528   4
   8   2   2 6925.03 628.967   1
  -8  -2  -3 926.036 326.148   4
   8   2   3 812.871 261.104   1
  -8  -2  -4 283.939 276.393   4
   8   2   4 33.5675 153.493   1
  -8  -2  -5 1095.40 373.585   4
   8   2   5 735.453 263.251   1
  -8  -2  -6 740.563 282.551   4
   8   2   6 777.945 281.331   1
  -8  -2  -7 488.650 298.863   4
   8   2   7 53.6176 197.296   1
  -8  -2  -8 634.224 296.908   4
   8   2   8 738.547 281.235   1
   8   2   9 3491.95 562.097   1
  -8  -2  -9 3532.01 588.804   4
   8   2  10 1311.69 387.774   1
  -8  -2 -10 1606.08 449.612   4
  -8  -3   7-957.590 617.673   3
   8   3  -7-194.113 293.065   8
  -8  -3   6 3523.45 830.888   3
   8   3  -6 4435.29 667.131   8
  -8  -3   5-229.655 369.077   3
   8   3  -5 253.104 275.589   8
  -8  -3   4 1559.77 545.811   3
   8   3  -4 2535.49 559.224   8
  -8  -3   3 518.810 349.442   3
   8   3  -3 151.968 236.515   8
  -8  -3   2 5340.08 855.024   3
   8   3  -2 5817.02 741.450   8
  -8  -3   1 640.114 431.860   3
   8   3  -1 441.822 296.342   8
  -8  -3   0-54.8659 219.720   4
  -8  -3   0 183.555 310.833   3
  -8  -3  -1 256.217 220.670   4
   8   3   1 290.963 171.779   1
  -8  -3  -2 649.091 255.517   4
   8   3   2 784.461 264.084   1
  -8  -3  -3 161.944 240.285   4
   8   3   3 450.186 233.208   1
  -8  -3  -4 676.677 299.674   4
   8   3   4 586.683 253.554   1
  -8  -3  -5 205.365 233.766   4
   8   3   5 44.3060 179.137   1
  -8  -3  -6-6.15927 264.995   4
   8   3   6 663.884 294.492   1
  -8  -3  -7 162.366 225.794   4
   8   3   7 363.948 204.731   1
  -8  -3  -8 2019.21 501.393   4
   8   3   8 1864.76 438.387   1
  -8  -3  -9 1766.82 470.669   4
   8   3   9 1602.82 423.094   1
  -8  -4   6 5111.94 1006.56   3
   8   4  -6 7783.39 915.384   8
  -8  -4   5 278.043 381.449   3
   8   4  -5 1262.83 410.129   8
  -8  -4   4 850.349 489.246   3
   8   4  -4 456.190 305.442   8
  -8  -4   3 3350.72 738.462   3
  -8  -4   2 2403.55 673.560   3
  -8  -4   1 3114.11 702.885   3
  -8  -4   0 739.631 289.772   4
   8   4   0 436.093 202.600   1
  -8  -4   0 520.689 404.371   3
  -8  -4  -1 601.424 288.906   4
   8   4   1 456.427 236.588   1
  -8  -4  -2 3.33237 213.547   4
   8   4   2-81.1623 156.826   1
  -8  -4  -3 1542.99 445.537   4
   8   4   3 1661.34 368.577   1
  -8  -4  -4 1187.00 372.569   4
   8   4   4 1693.92 376.511   1
  -8  -4  -5-338.951 282.299   4
   8   4   5 669.107 286.569   1
  -8  -4  -6 9301.19 958.132   4
   8   4   6 10899.7 938.372   1
  -8  -4  -7 859.511 385.265   4
   8   4   7 533.465 300.556   1
  -8  -4  -8 641.904 393.089   4
   8   4   8 437.755 292.841   1
  -8  -4  -9 26.1985 261.690   4
   8   4   9 726.096 301.778   1
  -8  -5   5 197.549 352.916   3
  -8  -5   4 907.137 439.427   3
  -8  -5   3 1841.78 645.796   3
  -8  -5   2 61.6732 346.238   3
  -8  -5   1 1040.98 466.858   3
   8   5  -1-5.36666 165.702   1
  -8  -5   1 524.013 292.255   4
   8   5   0 64.4297 161.113   1
  -8  -5   0 906.453 371.363   4
  -8  -5  -1 167.047 227.515   4
   8   5   1-158.210 200.061   1
   8   5   2 307.040 219.902   1
  -8  -5  -2 450.979 311.060   4
  -8  -5  -3-288.030 244.600   4
   8   5   3 64.2592 181.324   1
  -8  -5  -4 458.797 333.766   4
   8   5   4 360.873 256.200   1
  -8  -5  -5 2287.90 540.051   4
   8   5   5 2035.73 449.003   1
  -8  -5  -6 250.553 258.513   4
   8   5   6 495.571 290.823   1
  -8  -5  -7 365.164 327.047   4
   8   5   7 295.661 275.402   1
  -8  -6   2 1899.41 590.546   3
  -8  -6   2 2393.36 584.214   4
  -8  -6   1 782.499 463.517   3
   8   6  -1 653.089 289.053   1
  -8  -6   1 271.723 273.648   4
   8   6   0 1811.14 396.313   1
  -8  -6   0 1999.59 488.582   4
   8   6   1 1086.16 355.624   1
  -8  -6  -1 1110.28 446.385   4
  -8  -6  -2 1317.21 449.489   4
   8   6   2 1134.25 381.095   1
  -8  -6  -3 5802.29 813.718   4
   8   6   3 4912.88 676.041   1
  -8  -6  -4-97.7787 285.244   4
   8   6   4-211.487 249.475   1
  -8  -6  -5 1696.03 479.671   4
   8   6   5 1223.10 383.745   1
  -9  -1   1 442.445 312.749   3
   9   1  -1-234.517 281.487   8
  -9  -1   0 507.978 338.373   3
   9   1   0 105.099 261.901   8
  -9  -1  -1 3663.99 703.292   3
   9   1   1 3210.16 582.738   8
  -9  -1  -2 166.036 273.341   3
   9   1   2 562.328 302.993   8
  -9  -1  -3 940.683 464.810   3
   9   1   3 349.179 344.192   8
  -9  -1  -4 277.124 341.216   3
  -9  -2   2 1401.11 499.001   3
   9   2  -2 1390.82 435.254   8
  -9  -2   1 348.746 329.569   3
   9   2  -1-86.6404 255.928   8
  -9  -2   0 718.186 366.336   3
   9   2   0 188.330 229.352   8
  -9  -2  -1 478.560 408.371   3
   9   2   1-138.301 244.817   8
  -9  -2  -2 407.395 372.750   3
  -9  -2  -3 1598.36 512.090   3
  -9  -2  -4 876.577 346.024   4
   9   2   4-64.8601 163.358   1
  -9  -2  -5 8647.04 878.626   4
   9   2   5 6838.87 728.457   1
  -9  -3   1 918.001 452.740   3
   9   3  -1 57.9214 241.102   8
  -9  -3   0 469.417 350.574   3
  -9  -3  -1 846.575 475.680   3
  -9  -3  -2 1260.87 535.585   3
  -9  -3  -3 282.935 230.737   4
   9   3   3 301.718 220.482   1
  -9  -3  -4 3549.80 601.002   4
   9   3   4 3223.66 510.905   1
   0   0   0    0.00    0.00   0
TITL uo080 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073   7.090321   7.431835  13.807122  88.7451  84.9930  77.7279
ZERR   10.00   0.000308   0.000465   0.000460   0.0037   0.0031   0.0044
LATT  1
SFAC C H O F P
UNIT 10.00 10.00 10.00 10.00 10.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              2464
_shelx_res_file
;
TITL shelx            P -1         R = 0.04
    shelx.res
    created by SHELXL-2018/3 at 11:54:02 on 14-May-2022
CELL  0.71073   7.0903   7.4318  13.8071   88.745   84.993   77.728
ZERR     2.00   0.0003   0.0005   0.0005    0.004    0.003    0.004
LATT   1
SFAC  C    H    BR   FE
UNIT  20 8.08 11.93 2
MERG   2
FMAP   2
SIZE     0.048   0.147   0.486
SADI C13 BR14 C15 BR14
SADI C23 BR24 C25 BR24
BOND   $H
CONF
ACTA
L.S.   65
TEMP  -120.00
WGHT    0.026300    2.132300
FVAR       2.11165
PART  1
BR11  3    0.187912    0.937818    0.663852    10.96400    0.03072    0.03582 =
         0.02531    0.00374   -0.00121    0.00763
BR12  3    0.704668    0.826120    0.598012    10.96400    0.03396    0.04322 =
         0.03278    0.00786    0.00710   -0.00844
PART  0
BR13  3    0.850277    0.330222    0.576253    11.00000    0.03713    0.05079 =
         0.01998   -0.00412   -0.00033    0.01215
PART  1
BR21  3    0.284428    0.903680    0.921007    10.96200    0.03234    0.03592 =
         0.02322   -0.00415    0.00140    0.00669
PART  0
BR22  3    0.803176    0.771384    0.861371    11.00000    0.03129    0.04082 =
         0.03751   -0.00797   -0.00171   -0.01068
BR23  3    0.926496    0.276089    0.834658    11.00000    0.02944    0.03801 =
         0.02773    0.00202   -0.00449    0.00634
PART  2
BR14  3    0.434044    0.195384    0.636895    10.03600    0.03475
BR24  3    0.468121    0.153954    0.863409    10.03800    0.03416
PART  0
FE1   4    0.483017    0.534191    0.756943    11.00000    0.02400    0.03138 =
         0.01428    0.00156   -0.00291   -0.00220
C11   1    0.342317    0.700106    0.653644    11.00000    0.02773    0.03124 =
         0.01578    0.00318   -0.00317    0.00166
PART 2
AFIX  43
H11   2    0.264311    0.820193    0.663236    10.03600   -1.20000
AFIX   0
PART 0
C12   1    0.546699    0.658205    0.627284    11.00000    0.03096    0.03138 =
         0.01567   -0.00075   -0.00062    0.00048
PART 2
AFIX  43
H12   2    0.628980    0.743553    0.616656    10.03600   -1.20000
AFIX   0
PART 0
C13   1    0.601834    0.462826    0.620202    11.00000    0.03217    0.03625 =
         0.01489   -0.00342   -0.00444   -0.00183
C14   1    0.434537    0.385129    0.640664    11.00000    0.04049    0.03803 =
         0.02121   -0.00445   -0.00780   -0.01012
PART  1
AFIX  43
H14   2    0.430543    0.258235    0.639497    10.96400   -1.20000
PART  0
AFIX   0
C15   1    0.275455    0.534273    0.663074    11.00000    0.03049    0.04699 =
         0.02083    0.00714   -0.00929   -0.01352
AFIX  43
H15   2    0.145828    0.524053    0.681342    11.00000   -1.20000
AFIX   0
C21   1    0.423074    0.667834    0.887851    11.00000    0.01930    0.03342 =
         0.02100    0.00396    0.00073    0.00209
PART 2
AFIX  43
H21   2    0.351021    0.789982    0.898573    10.03800   -1.20000
AFIX   0
PART 0
C22   1    0.627382    0.615425    0.864671    11.00000    0.02331    0.03255 =
         0.01512   -0.00097   -0.00252   -0.00525
C23   1    0.674349    0.420804    0.854763    11.00000    0.01782    0.03704 =
         0.01321    0.00083   -0.00285   -0.00109
C24   1    0.503196    0.351491    0.871254    11.00000    0.04368    0.03728 =
         0.01842    0.00555   -0.00553   -0.00728
PART  1
AFIX  43
H24   2    0.493556    0.226119    0.868992    10.96200   -1.20000
PART  0
AFIX   0
C25   1    0.346509    0.507431    0.892115    11.00000    0.02425    0.04464 =
         0.01734    0.00206   -0.00313   -0.00303
AFIX  43
H25   2    0.214046    0.502975    0.906335    11.00000   -1.20000
AFIX   0
HKLF 4
REM  shelx            P -1         R = 0.04
REM wR2 = 0.0899, GooF = S = 1.088, Restrained GooF = 1.091 for all data
REM R1 = 0.0431 for 2496 Fo > 4sig(Fo) and 0.0622 for all 3234 data
REM 162 parameters refined using 2 restraints
END
WGHT      0.0263      2.1286
REM Highest difference peak  2.305,  deepest hole -0.967,  1-sigma level  0.164
Q1    1   0.2462  0.7938  0.9359  11.00000  0.05    2.30
Q2    1   0.6742  0.7104  0.5777  11.00000  0.05    1.27
Q3    1   0.1765  0.8234  0.6528  11.00000  0.05    1.13
Q4    1   0.7817  0.6699  0.8768  11.00000  0.05    1.04
Q5    1   0.8778  0.4453  0.5762  11.00000  0.05    0.88
Q6    1   0.5045  0.1818  0.6214  11.00000  0.05    0.77
Q7    1   0.7144  0.9387  0.6014  11.00000  0.05    0.74
Q8    1   0.4155  0.5186  0.9894  11.00000  0.05    0.73
Q9    1   0.3078  0.8994  0.8941  11.00000  0.05    0.69
Q10   1   0.2824  0.9158  0.6639  11.00000  0.05    0.68
Q11   1   0.2801  1.0349  0.9223  11.00000  0.05    0.65
Q12   1   0.6440  0.8408  0.6267  11.00000  0.05    0.63
Q13   1   0.9141  0.4151  0.8276  11.00000  0.05    0.62
Q14   1   0.2197  1.0466  0.6786  11.00000  0.05    0.62
Q15   1   0.8141  0.9044  0.8640  11.00000  0.05    0.59
Q16   1   0.4104  0.1627  0.8812  11.00000  0.05    0.58
Q17   1   0.5070  0.6547  0.7566  11.00000  0.05    0.57
Q18   1   0.4766  0.4054  0.7607  11.00000  0.05    0.56
Q19   1   0.6825  0.8206  0.8790  11.00000  0.05    0.56
Q20   1   0.4110  0.4146  0.8990  11.00000  0.05    0.55
;
_shelx_res_checksum              63550
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
Br Br11 0.18791(10) 0.93782(10) 0.66385(5) 0.03293(18) Uani d 0.964 A 1
Br Br12 0.70467(10) 0.82612(11) 0.59801(5) 0.0373(2) Uani d 0.964 B 1
Br Br13 0.85028(10) 0.33022(11) 0.57625(4) 0.0392(2) Uani d 1 . .
Br Br21 0.28443(10) 0.90368(10) 0.92101(5) 0.03273(18) Uani d 0.962 C 1
Br Br22 0.80318(10) 0.77138(11) 0.86137(5) 0.03604(18) Uani d 1 . .
Br Br23 0.92650(9) 0.27609(10) 0.83466(5) 0.03364(18) Uani d 1 . .
Br Br14 0.434(2) 0.195(3) 0.6369(13) 0.035(4) Uiso d 0.036 D 2
Br Br24 0.468(2) 0.154(3) 0.8634(13) 0.034(4) Uiso d 0.038 E 2
Fe Fe1 0.48302(12) 0.53419(13) 0.75694(6) 0.0237(2) Uani d 1 . .
C C11 0.3423(9) 0.7001(9) 0.6536(4) 0.0261(14) Uani d 1 . .
H H11 0.264311 0.820193 0.663236 0.031 Uiso calc 0.036 A 2
C C12 0.5467(9) 0.6582(9) 0.6273(4) 0.0271(15) Uani d 1 . .
H H12 0.628980 0.743553 0.616656 0.033 Uiso calc 0.036 B 2
C C13 0.6018(9) 0.4628(9) 0.6202(4) 0.0284(15) Uani d 1 . .
C C14 0.4345(10) 0.3851(10) 0.6407(4) 0.0326(16) Uani d 1 . .
H H14 0.430543 0.258235 0.639497 0.039 Uiso calc 0.964 D 1
C C15 0.2755(10) 0.5343(10) 0.6631(4) 0.0317(16) Uani d 1 . .
H H15 0.145828 0.524053 0.681342 0.038 Uiso calc 1 . .
C C21 0.4231(8) 0.6678(9) 0.8879(4) 0.0259(14) Uani d 1 . .
H H21 0.351021 0.789982 0.898573 0.031 Uiso calc 0.038 C 2
C C22 0.6274(9) 0.6154(9) 0.8647(4) 0.0237(13) Uani d 1 . .
C C23 0.6743(8) 0.4208(9) 0.8548(4) 0.0233(14) Uani d 1 . .
C C24 0.5032(10) 0.3515(10) 0.8713(4) 0.0332(16) Uani d 1 . .
H H24 0.493556 0.226119 0.868992 0.040 Uiso calc 0.962 E 1
C C25 0.3465(9) 0.5074(10) 0.8921(4) 0.0293(15) Uani d 1 . .
H H25 0.214046 0.502975 0.906335 0.035 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
Br11 0.0307(4) 0.0358(4) 0.0253(3) 0.0076(3) -0.0012(3) 0.0037(3)
Br12 0.0340(4) 0.0432(5) 0.0328(4) -0.0084(3) 0.0071(3) 0.0079(3)
Br13 0.0371(4) 0.0508(5) 0.0200(3) 0.0122(3) -0.0003(3) -0.0041(3)
Br21 0.0323(4) 0.0359(4) 0.0232(3) 0.0067(3) 0.0014(3) -0.0041(3)
Br22 0.0313(4) 0.0408(4) 0.0375(4) -0.0107(3) -0.0017(3) -0.0080(3)
Br23 0.0294(4) 0.0380(4) 0.0277(3) 0.0063(3) -0.0045(3) 0.0020(3)
Fe1 0.0240(5) 0.0314(5) 0.0143(4) -0.0022(4) -0.0029(3) 0.0016(4)
C11 0.028(3) 0.031(4) 0.016(3) 0.002(3) -0.003(2) 0.003(3)
C12 0.031(3) 0.031(4) 0.016(3) 0.000(3) -0.001(3) -0.001(3)
C13 0.032(3) 0.036(4) 0.015(3) -0.002(3) -0.004(3) -0.003(3)
C14 0.040(4) 0.038(4) 0.021(3) -0.010(3) -0.008(3) -0.004(3)
C15 0.030(4) 0.047(5) 0.021(3) -0.014(3) -0.009(3) 0.007(3)
C21 0.019(3) 0.033(4) 0.021(3) 0.002(3) 0.001(2) 0.004(3)
C22 0.023(3) 0.033(4) 0.015(3) -0.005(3) -0.003(2) -0.001(3)
C23 0.018(3) 0.037(4) 0.013(3) -0.001(3) -0.003(2) 0.001(3)
C24 0.044(4) 0.037(4) 0.018(3) -0.007(3) -0.006(3) 0.006(3)
C25 0.024(3) 0.045(4) 0.017(3) -0.003(3) -0.003(2) 0.002(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 Fe1 C23 . . 109.3(2) ?
C13 Fe1 C15 . . 68.3(3) ?
C23 Fe1 C15 . . 155.3(3) ?
C13 Fe1 C22 . . 124.8(3) ?
C23 Fe1 C22 . . 40.7(2) ?
C15 Fe1 C22 . . 160.6(3) ?
C13 Fe1 C11 . . 68.1(2) ?
C23 Fe1 C11 . . 163.6(3) ?
C15 Fe1 C11 . . 40.3(3) ?
C22 Fe1 C11 . . 126.5(3) ?
C13 Fe1 C21 . . 160.7(3) ?
C23 Fe1 C21 . . 68.2(2) ?
C15 Fe1 C21 . . 122.3(3) ?
C22 Fe1 C21 . . 40.8(2) ?
C11 Fe1 C21 . . 108.6(2) ?
C13 Fe1 C25 . . 158.4(3) ?
C23 Fe1 C25 . . 68.1(2) ?
C15 Fe1 C25 . . 104.6(3) ?
C22 Fe1 C25 . . 68.2(2) ?
C11 Fe1 C25 . . 120.6(2) ?
C21 Fe1 C25 . . 40.2(3) ?
C13 Fe1 C24 . . 122.9(3) ?
C23 Fe1 C24 . . 40.4(3) ?
C15 Fe1 C24 . . 118.6(3) ?
C22 Fe1 C24 . . 68.6(3) ?
C11 Fe1 C24 . . 155.0(3) ?
C21 Fe1 C24 . . 68.5(3) ?
C25 Fe1 C24 . . 41.0(3) ?
C13 Fe1 C12 . . 40.8(2) ?
C23 Fe1 C12 . . 126.6(2) ?
C15 Fe1 C12 . . 68.8(3) ?
C22 Fe1 C12 . . 110.6(3) ?
C11 Fe1 C12 . . 40.8(2) ?
C21 Fe1 C12 . . 124.2(3) ?
C25 Fe1 C12 . . 157.7(3) ?
C24 Fe1 C12 . . 161.0(3) ?
C13 Fe1 C14 . . 40.9(3) ?
C23 Fe1 C14 . . 121.4(3) ?
C15 Fe1 C14 . . 40.5(3) ?
C22 Fe1 C14 . . 158.8(3) ?
C11 Fe1 C14 . . 68.0(3) ?
C21 Fe1 C14 . . 157.3(3) ?
C25 Fe1 C14 . . 120.7(3) ?
C24 Fe1 C14 . . 104.6(3) ?
C12 Fe1 C14 . . 68.9(3) ?
C15 C11 C12 . . 109.0(6) ?
C15 C11 Br11 . . 125.9(5) ?
C12 C11 Br11 . . 124.9(5) ?
C15 C11 Fe1 . . 69.6(3) ?
C12 C11 Fe1 . . 69.8(3) ?
Br11 C11 Fe1 . . 130.3(3) ?
C15 C11 H11 . . 125.5 ?
C12 C11 H11 . . 125.5 ?
Fe1 C11 H11 . . 126.7 ?
C13 C12 C11 . . 106.2(6) ?
C13 C12 Br12 . . 126.8(5) ?
C11 C12 Br12 . . 126.8(5) ?
C13 C12 Fe1 . . 68.8(3) ?
C11 C12 Fe1 . . 69.4(3) ?
Br12 C12 Fe1 . . 130.2(3) ?
C13 C12 H12 . . 126.9 ?
C11 C12 H12 . . 126.9 ?
Fe1 C12 H12 . . 126.5 ?
C12 C13 C14 . . 109.4(6) ?
C12 C13 Br13 . . 125.0(5) ?
C14 C13 Br13 . . 125.2(5) ?
C12 C13 Fe1 . . 70.4(3) ?
C14 C13 Fe1 . . 70.7(4) ?
Br13 C13 Fe1 . . 130.6(3) ?
Br14 C14 C15 . . 128.3(8) ?
Br14 C14 C13 . . 124.9(8) ?
C15 C14 C13 . . 106.8(6) ?
Br14 C14 Fe1 . . 128.2(9) ?
C15 C14 Fe1 . . 69.0(4) ?
C13 C14 Fe1 . . 68.4(4) ?
C15 C14 H14 . . 126.6 ?
C13 C14 H14 . . 126.6 ?
Fe1 C14 H14 . . 127.5 ?
C11 C15 C14 . . 108.6(6) ?
C11 C15 Fe1 . . 70.0(4) ?
C14 C15 Fe1 . . 70.5(4) ?
C11 C15 H15 . . 125.7 ?
C14 C15 H15 . . 125.7 ?
Fe1 C15 H15 . . 125.3 ?
C25 C21 C22 . . 108.3(5) ?
C25 C21 Br21 . . 125.3(4) ?
C22 C21 Br21 . . 126.0(5) ?
C25 C21 Fe1 . . 70.0(4) ?
C22 C21 Fe1 . . 69.5(3) ?
Br21 C21 Fe1 . . 131.4(3) ?
C25 C21 H21 . . 125.8 ?
C22 C21 H21 . . 125.8 ?
Fe1 C21 H21 . . 126.2 ?
C23 C22 C21 . . 107.3(6) ?
C23 C22 Br22 . . 126.3(4) ?
C21 C22 Br22 . . 126.1(5) ?
C23 C22 Fe1 . . 69.3(3) ?
C21 C22 Fe1 . . 69.7(4) ?
Br22 C22 Fe1 . . 131.0(3) ?
C24 C23 C22 . . 109.2(5) ?
C24 C23 Br23 . . 125.2(5) ?
C22 C23 Br23 . . 125.3(5) ?
C24 C23 Fe1 . . 70.3(3) ?
C22 C23 Fe1 . . 70.0(3) ?
Br23 C23 Fe1 . . 130.2(3) ?
C23 C24 C25 . . 106.8(6) ?
C23 C24 Br24 . . 131.1(8) ?
C25 C24 Br24 . . 121.9(8) ?
C23 C24 Fe1 . . 69.2(4) ?
C25 C24 Fe1 . . 69.4(4) ?
Br24 C24 Fe1 . . 123.0(7) ?
C23 C24 H24 . . 126.6 ?
C25 C24 H24 . . 126.6 ?
Fe1 C24 H24 . . 126.3 ?
C21 C25 C24 . . 108.4(6) ?
C21 C25 Fe1 . . 69.8(4) ?
C24 C25 Fe1 . . 69.6(3) ?
C21 C25 H25 . . 125.8 ?
C24 C25 H25 . . 125.8 ?
Fe1 C25 H25 . . 126.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br11 C11 . 1.871(6) ?
Br12 C12 . 1.862(7) ?
Br13 C13 . 1.883(6) ?
Br21 C21 . 1.863(6) ?
Br22 C22 . 1.871(7) ?
Br23 C23 . 1.881(6) ?
Br14 C14 . 1.41(2) ?
Br24 C24 . 1.55(2) ?
Fe1 C13 . 2.033(6) ?
Fe1 C23 . 2.039(6) ?
Fe1 C15 . 2.044(6) ?
Fe1 C22 . 2.048(6) ?
Fe1 C11 . 2.049(6) ?
Fe1 C21 . 2.049(6) ?
Fe1 C25 . 2.052(6) ?
Fe1 C24 . 2.054(6) ?
Fe1 C12 . 2.055(6) ?
Fe1 C14 . 2.064(6) ?
C11 C15 . 1.411(9) ?
C11 C12 . 1.432(9) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.424(9) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.430(9) ?
C14 C15 . 1.421(9) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C21 C25 . 1.409(9) ?
C21 C22 . 1.427(8) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.420(9) ?
C23 C24 . 1.415(9) ?
C24 C25 . 1.439(9) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
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
C15 C11 C12 C13 . . . . 0.5(6) ?
Br11 C11 C12 C13 . . . . -175.1(4) ?
Fe1 C11 C12 C13 . . . . 59.2(4) ?
C15 C11 C12 Br12 . . . . 175.8(4) ?
Br11 C11 C12 Br12 . . . . 0.3(8) ?
Fe1 C11 C12 Br12 . . . . -125.4(5) ?
C15 C11 C12 Fe1 . . . . -58.7(4) ?
Br11 C11 C12 Fe1 . . . . 125.7(4) ?
C11 C12 C13 C14 . . . . 0.7(6) ?
Br12 C12 C13 C14 . . . . -174.7(4) ?
Fe1 C12 C13 C14 . . . . 60.2(4) ?
C11 C12 C13 Br13 . . . . 174.0(4) ?
Br12 C12 C13 Br13 . . . . -1.4(8) ?
Fe1 C12 C13 Br13 . . . . -126.5(4) ?
C11 C12 C13 Fe1 . . . . -59.6(4) ?
Br12 C12 C13 Fe1 . . . . 125.1(5) ?
C12 C13 C14 Br14 . . . . 177.6(11) ?
Br13 C13 C14 Br14 . . . . 4.3(13) ?
Fe1 C13 C14 Br14 . . . . -122.3(11) ?
C12 C13 C14 C15 . . . . -1.5(7) ?
Br13 C13 C14 C15 . . . . -174.8(4) ?
Fe1 C13 C14 C15 . . . . 58.5(4) ?
C12 C13 C14 Fe1 . . . . -60.0(4) ?
Br13 C13 C14 Fe1 . . . . 126.7(5) ?
C12 C11 C15 C14 . . . . -1.4(7) ?
Br11 C11 C15 C14 . . . . 174.1(4) ?
Fe1 C11 C15 C14 . . . . -60.2(4) ?
C12 C11 C15 Fe1 . . . . 58.8(4) ?
Br11 C11 C15 Fe1 . . . . -125.7(4) ?
Br14 C14 C15 C11 . . . . -177.3(11) ?
C13 C14 C15 C11 . . . . 1.8(7) ?
Fe1 C14 C15 C11 . . . . 59.9(4) ?
Br14 C14 C15 Fe1 . . . . 122.8(12) ?
C13 C14 C15 Fe1 . . . . -58.2(4) ?
C25 C21 C22 C23 . . . . 0.1(6) ?
Br21 C21 C22 C23 . . . . 173.6(4) ?
Fe1 C21 C22 C23 . . . . -59.4(4) ?
C25 C21 C22 Br22 . . . . -173.9(4) ?
Br21 C21 C22 Br22 . . . . -0.4(8) ?
Fe1 C21 C22 Br22 . . . . 126.6(5) ?
C25 C21 C22 Fe1 . . . . 59.5(4) ?
Br21 C21 C22 Fe1 . . . . -127.0(5) ?
C21 C22 C23 C24 . . . . 0.1(6) ?
Br22 C22 C23 C24 . . . . 174.0(4) ?
Fe1 C22 C23 C24 . . . . -59.6(4) ?
C21 C22 C23 Br23 . . . . -174.6(4) ?
Br22 C22 C23 Br23 . . . . -0.7(7) ?
Fe1 C22 C23 Br23 . . . . 125.7(4) ?
C21 C22 C23 Fe1 . . . . 59.6(4) ?
Br22 C22 C23 Fe1 . . . . -126.4(4) ?
C22 C23 C24 C25 . . . . -0.1(6) ?
Br23 C23 C24 C25 . . . . 174.6(4) ?
Fe1 C23 C24 C25 . . . . -59.5(4) ?
C22 C23 C24 Br24 . . . . 175.6(10) ?
Br23 C23 C24 Br24 . . . . -9.7(12) ?
Fe1 C23 C24 Br24 . . . . 116.2(10) ?
C22 C23 C24 Fe1 . . . . 59.3(4) ?
Br23 C23 C24 Fe1 . . . . -126.0(4) ?
C22 C21 C25 C24 . . . . -0.1(7) ?
Br21 C21 C25 C24 . . . . -173.7(4) ?
Fe1 C21 C25 C24 . . . . 59.0(4) ?
C22 C21 C25 Fe1 . . . . -59.2(4) ?
Br21 C21 C25 Fe1 . . . . 127.3(5) ?
C23 C24 C25 C21 . . . . 0.2(6) ?
Br24 C24 C25 C21 . . . . -176.0(9) ?
Fe1 C24 C25 C21 . . . . -59.2(4) ?
C23 C24 C25 Fe1 . . . . 59.4(4) ?
Br24 C24 C25 Fe1 . . . . -116.8(9) ?

_cod_database_fobs_code 2022684