#------------------------------------------------------------------------------ #$Date: 2022-10-14 03:46:53 +0200 (Fri, 14 Oct 2022) $ #$Revision: 278580 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/26/2022685.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_2022685 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 H Br4)2]' _chemical_formula_moiety 'C10 H2 Br8 Fe' _chemical_formula_sum 'C10 H2 Br8 Fe' _chemical_formula_weight 817.25 _chemical_name_systematic ; Bis(1,2,3,4-tetrabromocyclopentadienyl)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 67.5770(10) _cell_angle_beta 76.1600(10) _cell_angle_gamma 86.4610(10) _cell_formula_units_Z 1 _cell_length_a 6.9395(2) _cell_length_b 7.0548(2) _cell_length_c 8.9271(3) _cell_measurement_reflns_used 7252 _cell_measurement_temperature 103(2) _cell_measurement_theta_max 36.2236 _cell_measurement_theta_min 3.0248 _cell_volume 392.06(2) _computing_cell_refinement ; APEX2 (Bruker, 2012) ; _computing_data_collection ; APEX2 (Bruker, 2012) ; _computing_data_reduction ; SAINT (Bruker, 2011) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 103(2) _diffrn_detector_area_resol_mean 7.4074 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'D8 Venture' _diffrn_measurement_method 'mix of omega and phi scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0376 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3772 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.249 _diffrn_reflns_theta_min 3.025 _diffrn_source 'rotating anode generator' _exptl_absorpt_coefficient_mu 21.325 _exptl_absorpt_correction_T_max 0.3438 _exptl_absorpt_correction_T_min 0.1798 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (TWINABS; Bruker, 2012) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 3.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.030 _exptl_crystal_size_mid 0.010 _exptl_crystal_size_min 0.010 _refine_diff_density_max 1.315 _refine_diff_density_min -1.312 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 89 _refine_ls_number_reflns 3772 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0374 _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^)+(0.0237P)^2^+1.5954P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0713 _refine_ls_wR_factor_ref 0.0762 _reflns_number_gt 3107 _reflns_number_total 3772 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file qw3001sup1.cif _cod_data_source_block compd_5 _cod_database_code 2022685 _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 0.567 _shelx_estimated_absorpt_t_max 0.815 _shelx_hkl_file ; 1 0 0 58.3203 1.38409 -2 1 0 0 58.3203 1.38409 1 3 0 0 351.422 5.16299 -2 3 0 0 351.422 5.16299 1 4 0 0 8875.63 103.939 -2 4 0 0 8875.63 103.939 1 5 0 0 48.7746 2.45378 -2 5 0 0 48.7746 2.45378 1 6 0 0 2349.43 30.1720 -2 6 0 0 2349.43 30.1720 1 7 0 0 232.219 5.50657 -2 7 0 0 232.219 5.50657 1 8 0 0 1271.87 17.3234 -2 8 0 0 1271.87 17.3234 1 9 0 0 19.8094 3.15096 -2 9 0 0 19.8094 3.15096 1 10 0 0 172.088 8.38184 -2 10 0 0 172.088 8.38184 1 11 0 0 51.6469 6.36266 -2 11 0 0 51.6469 6.36266 1 11 1 1 52.2848 11.6787 -2 -11 1 0 52.2848 11.6787 1 10 1 1 57.3350 8.65383 -2 -10 1 0 57.3350 8.65383 1 9 1 1 222.301 8.38912 -2 -9 1 0 222.301 8.38912 1 8 1 1 71.5945 5.77346 -2 -8 1 0 71.5945 5.77346 1 7 1 1 48.8458 5.16494 -2 -7 1 0 48.8458 5.16494 1 6 1 1 126.400 5.45474 -2 -6 1 0 126.400 5.45474 1 5 1 1 293.056 6.51761 -2 -5 1 0 293.056 6.51761 1 4 1 1 127.822 3.88378 -2 -4 1 0 127.822 3.88378 1 3 1 1 61.3462 2.27998 -2 -3 1 0 61.3462 2.27998 1 2 1 1 77.3922 3.21327 -2 -2 1 0 77.3922 3.21327 1 -1 1 0 3.40084 0.46727 1 0 1 0 246.170 3.48622 1 1 1 0 1086.36 13.6192 1 -2 1 1 106.962 3.84398 -2 2 1 0 106.962 3.84398 1 -3 1 1 297.873 4.77029 -2 3 1 0 297.873 4.77029 1 -4 1 1 123.992 4.02650 -2 4 1 0 123.992 4.02650 1 -5 1 1 768.002 12.3316 -2 5 1 0 768.002 12.3316 1 -6 1 1 110.968 5.27931 -2 6 1 0 110.968 5.27931 1 -7 1 1 186.389 6.81725 -2 7 1 0 186.389 6.81725 1 -8 1 1 40.5105 6.00970 -2 8 1 0 40.5105 6.00970 1 -9 1 1 269.732 9.15451 -2 9 1 0 269.732 9.15451 1 -10 1 1 55.2971 10.2617 -2 10 1 0 55.2971 10.2617 1 11 1 0 37.1039 7.58263 1 -11 2 0 51.4878 6.53186 1 -10 2 0 2.13388 4.09958 1 9 2 2 278.423 20.3259 -2 -9 2 0 278.423 20.3259 1 -8 2 0 27.5604 3.42879 1 -7 2 0 113.465 4.69933 1 -6 2 0 16.8730 2.27564 1 -5 2 0 342.976 6.07027 1 -4 2 0 64.3850 2.29746 1 -3 2 0 20.9956 1.33065 1 -2 2 0 55.4855 1.56694 1 -1 2 0 1.03128 0.41941 1 0 2 0 185.477 3.23024 1 1 2 0 1212.93 11.4750 1 2 2 0 21.2350 0.99763 1 3 2 0 461.232 6.37794 1 4 2 0 154.460 3.20961 1 5 2 0 1080.08 13.1612 1 6 2 0 2.55721 1.76450 1 7 2 0 300.428 6.66096 1 8 2 0 71.7168 4.21399 1 9 2 0 323.531 8.35234 1 10 2 0 -3.3503 4.02787 1 -10 3 0 11.3379 4.51651 1 -9 3 0 8.86255 3.49363 1 -8 3 0 161.857 5.97565 1 -7 3 0 53.0754 3.58045 1 -6 3 0 98.8102 3.96431 1 -5 3 0 1.44726 1.52669 1 -4 3 0 623.240 8.72354 1 -3 3 0 267.080 4.44112 1 -2 3 0 139.836 2.67746 1 -1 3 0 30.7301 1.04970 1 0 3 0 646.827 9.42865 1 1 3 0 628.954 6.98486 1 2 3 0 7.25768 0.73343 1 3 3 0 87.5143 2.16807 1 4 3 0 95.2451 2.63848 1 5 3 0 368.568 6.06516 1 6 3 0 38.7216 2.68448 1 7 3 0 51.1661 3.30379 1 8 3 0 4.87910 2.61055 1 9 3 0 114.041 6.44168 1 10 3 0 38.1080 4.26728 1 -10 4 0 118.505 7.18903 1 -9 4 0 94.8045 5.63825 1 -8 4 0 624.984 11.2872 1 -7 4 0 81.0388 4.34576 1 -6 4 0 691.566 10.7200 1 -5 4 0 585.511 9.04587 1 -4 4 0 1853.60 22.0287 1 -3 4 0 402.724 6.14894 1 -2 4 0 986.169 11.9595 1 -1 4 0 1519.49 19.7470 1 0 4 0 1486.55 20.2472 1 1 4 0 591.610 9.39788 1 2 4 0 125.181 2.22771 1 3 4 0 1031.89 10.9087 1 4 4 0 107.435 2.71772 1 5 4 0 190.720 3.99239 1 6 4 0 64.9629 3.04997 1 7 4 0 212.538 5.25440 1 8 4 0 18.9373 2.57815 1 9 4 0 7.30990 2.91766 1 10 4 0 93.1400 5.55303 1 -10 5 0 32.8081 6.02666 1 -9 5 0 30.5775 4.51621 1 -8 5 0 6.31847 3.14956 1 -7 5 0 428.032 8.59800 1 -6 5 0 70.1346 3.78356 1 -5 5 0 626.104 9.73269 1 -4 5 0 18.8966 1.99010 1 -3 5 0 2313.43 26.6467 1 -2 5 0 8.01849 1.15694 1 -1 5 0 2223.05 34.5982 1 0 5 0 199.533 5.71756 1 1 5 0 3678.02 47.6244 1 2 5 0 31.7040 1.42306 1 3 5 0 1830.79 18.2633 1 4 5 0 235.330 4.15434 1 5 5 0 1665.64 17.6671 1 6 5 0 32.2623 2.27294 1 7 5 0 459.416 7.31428 1 8 5 0 75.1635 4.22236 1 9 5 0 297.101 7.97009 1 10 6 6 89.2348 19.6326 -2 -9 6 0 89.2348 19.6326 1 -8 6 0 22.4966 4.39469 1 -7 6 0 -0.4057 2.59585 1 -6 6 0 -0.6198 2.12885 1 -5 6 0 25.7797 3.13534 1 -4 6 0 58.6103 3.50264 1 -3 6 0 80.2712 3.32726 1 -2 6 0 0.37910 1.97133 1 -1 6 0 21.6620 2.87143 1 0 6 0 106.656 4.95785 1 1 6 0 330.226 7.36659 1 2 6 0 5.17305 1.99969 1 3 6 0 77.1846 4.26971 1 4 6 0 73.7920 4.40330 1 5 6 0 207.164 5.20510 1 6 6 0 -2.2226 2.67130 1 -6 6 6 -12.471 12.7566 -2 7 6 0 -12.471 12.7566 1 8 6 0 14.9172 4.61704 1 9 6 0 44.7091 5.57901 1 9 7 7 273.047 18.3781 -2 -8 7 0 273.047 18.3781 1 8 7 7 8.97824 9.79060 -2 -7 7 0 8.97824 9.79060 1 7 7 7 191.722 10.9952 -2 -6 7 0 191.722 10.9952 1 6 7 7 58.0486 11.3782 -2 -5 7 0 58.0486 11.3782 1 5 7 7 407.670 25.5140 -2 -4 7 0 407.670 25.5140 1 4 7 7 -14.156 13.1245 -2 -3 7 0 -14.156 13.1245 1 3 7 7 56.1118 14.5032 -2 -2 7 0 56.1118 14.5032 1 2 7 7 71.1838 14.8783 -2 -1 7 0 71.1838 14.8783 1 1 7 7 126.216 15.6008 -2 0 7 0 126.216 15.6008 1 0 7 7 8.58653 11.4018 -2 1 7 0 8.58653 11.4018 1 -1 7 7 83.4592 13.6715 -2 2 7 0 83.4592 13.6715 1 -2 7 7 10.1289 7.87000 -2 3 7 0 10.1289 7.87000 1 -3 7 7 44.7235 8.61809 -2 4 7 0 44.7235 8.61809 1 -4 7 7 43.5214 8.32761 -2 5 7 0 43.5214 8.32761 1 -5 7 7 163.544 10.9062 -2 6 7 0 163.544 10.9062 1 -6 7 7 -1.1744 12.1901 -2 7 7 0 -1.1744 12.1901 1 -7 7 7 29.2054 13.2825 -2 8 7 0 29.2054 13.2825 1 8 8 8 2.90698 9.09911 -2 -7 8 0 2.90698 9.09911 1 7 8 8 29.5071 10.4678 -2 -6 8 0 29.5071 10.4678 1 6 8 8 33.0665 9.48661 -2 -5 8 0 33.0665 9.48661 1 5 8 8 1.33392 8.78193 -2 -4 8 0 1.33392 8.78193 1 4 8 8 33.0175 10.7789 -2 -3 8 0 33.0175 10.7789 1 3 8 8 126.476 18.3698 -2 -2 8 0 126.476 18.3698 1 2 8 8 25.4641 10.1786 -2 -1 8 0 25.4641 10.1786 1 1 8 8 45.5444 10.3744 -2 0 8 0 45.5444 10.3744 1 0 8 8 32.7940 10.2075 -2 1 8 0 32.7940 10.2075 1 -1 8 8 261.658 19.4852 -2 2 8 0 261.658 19.4852 1 -2 8 8 17.0089 14.9644 -2 3 8 0 17.0089 14.9644 1 -3 8 8 119.993 19.2076 -2 4 8 0 119.993 19.2076 1 -4 8 8 64.8765 12.8813 -2 5 8 0 64.8765 12.8813 1 -5 8 8 175.432 22.7860 -2 6 8 0 175.432 22.7860 1 -6 8 8 -10.270 20.1828 -2 7 8 0 -10.270 20.1828 1 7 9 9 92.2163 13.0635 -2 -6 9 0 92.2163 13.0635 1 6 9 9 312.965 14.3602 -2 -5 9 0 312.965 14.3602 1 5 9 9 374.687 16.5468 -2 -4 9 0 374.687 16.5468 1 4 9 9 628.252 28.7523 -2 -3 9 0 628.252 28.7523 1 3 9 9 334.185 22.1586 -2 -2 9 0 334.185 22.1586 1 -1 9 0 250.347 9.79960 1 0 9 0 635.313 15.6688 1 1 9 0 338.633 11.2116 1 2 9 0 269.684 10.1291 1 3 9 0 44.0188 5.34647 1 4 9 0 339.109 11.7961 1 5 9 0 46.8282 5.20269 1 -4 10 0 20.5580 5.56689 1 -3 10 0 11.1922 5.19480 1 -2 10 0 113.452 8.18958 1 -1 10 0 1.52370 4.33255 1 0 10 0 43.5667 5.80290 1 1 10 0 43.7014 5.76506 1 2 10 0 133.835 8.58177 1 3 10 0 -2.6292 4.06004 1 4 10 0 9.35243 8.92779 1 -2 -10 1 65.2092 6.70436 1 -1 -10 1 -1.9361 4.28516 1 0 -10 1 23.3934 5.25933 1 1 -10 1 15.5978 4.88528 1 2 -10 1 146.662 9.28697 1 3 -10 1 11.1937 5.27729 1 -5 -9 1 37.7193 7.05472 1 -4 -9 1 10.5605 4.33830 1 -3 -9 1 140.334 8.72787 1 -2 -9 1 67.5896 6.47424 1 -1 -9 1 34.9156 5.27546 1 0 -9 1 4.27685 3.90581 1 1 -9 1 86.1150 7.06376 1 3 9 10 17.3260 20.0510 -2 2 -9 1 17.3260 20.0510 1 4 9 10 15.7388 12.7263 -2 3 -9 1 15.7388 12.7263 1 5 9 10 14.5668 18.3015 -2 4 -9 1 14.5668 18.3015 1 6 9 10 -20.697 17.4081 -2 5 -9 1 -20.697 17.4081 1 7 9 10 80.1301 26.6584 -2 6 -9 1 80.1301 26.6584 1 -5 8 9 42.5911 21.7346 -2 -6 -8 1 42.5911 21.7346 1 -4 8 9 184.903 23.3115 -2 -5 -8 1 184.903 23.3115 1 -3 8 9 125.432 13.5021 -2 -4 -8 1 125.432 13.5021 1 -2 8 9 317.804 23.6715 -2 -3 -8 1 317.804 23.6715 1 -1 8 9 156.586 16.6959 -2 -2 -8 1 156.586 16.6959 1 -1 -8 1 156.547 7.70962 1 1 8 9 86.5736 11.5215 -2 0 -8 1 86.5736 11.5215 1 2 8 9 391.022 16.5098 -2 1 -8 1 391.022 16.5098 1 3 8 9 98.8894 19.2321 -2 2 -8 1 98.8894 19.2321 1 4 8 9 135.577 12.4425 -2 3 -8 1 135.577 12.4425 1 5 8 9 8.31229 8.69666 -2 4 -8 1 8.31229 8.69666 1 6 8 9 173.061 11.4816 -2 5 -8 1 173.061 11.4816 1 7 8 9 14.2017 10.4505 -2 6 -8 1 14.2017 10.4505 1 8 8 9 62.2969 16.0700 -2 7 -8 1 62.2969 16.0700 1 -6 7 8 50.7972 13.8806 -2 -7 -7 1 50.7972 13.8806 1 -5 7 8 127.478 14.0762 -2 -6 -7 1 127.478 14.0762 1 -4 7 8 474.709 14.7430 -2 -5 -7 1 474.709 14.7430 1 -3 7 8 186.565 11.4654 -2 -4 -7 1 186.565 11.4654 1 -2 7 8 419.999 15.4517 -2 -3 -7 1 419.999 15.4517 1 -1 7 8 917.456 19.2222 -2 -2 -7 1 917.456 19.2222 1 0 7 8 1046.55 38.8027 -2 -1 -7 1 1046.55 38.8027 1 1 7 8 906.315 35.4707 -2 0 -7 1 906.315 35.4707 1 2 7 8 591.721 28.0828 -2 1 -7 1 591.721 28.0828 1 3 7 8 1630.51 55.7589 -2 2 -7 1 1630.51 55.7589 1 4 7 8 753.425 33.7771 -2 3 -7 1 753.425 33.7771 1 5 7 8 858.255 37.8485 -2 4 -7 1 858.255 37.8485 1 6 7 8 212.219 13.4531 -2 5 -7 1 212.219 13.4531 1 7 7 8 918.854 20.8021 -2 6 -7 1 918.854 20.8021 1 8 7 8 182.691 12.2121 -2 7 -7 1 182.691 12.2121 1 9 7 8 281.947 18.8752 -2 8 -7 1 281.947 18.8752 1 -8 -6 1 -0.4442 4.40907 1 -7 -6 1 134.808 7.86502 1 -6 -6 1 13.8567 3.08631 1 -5 -6 1 82.3351 4.66274 1 -4 -6 1 16.0194 3.16558 1 -3 -6 1 310.376 7.79011 1 -2 -6 1 10.8762 2.45457 1 -1 -6 1 59.6580 3.86970 1 0 -6 1 72.1804 4.09253 1 1 -6 1 152.747 6.00608 1 2 -6 1 1.51812 2.29924 1 3 -6 1 3.88779 2.57543 1 4 -6 1 87.5975 4.02635 1 5 -6 1 10.0431 2.13264 1 7 6 7 28.9518 14.8596 -2 6 -6 1 28.9518 14.8596 1 7 -6 1 29.1164 3.43768 1 8 -6 1 51.8217 5.02126 1 9 -6 1 10.9558 4.45965 1 -9 -5 1 13.2250 3.67086 1 -8 -5 1 -2.0818 3.17099 1 -7 -5 1 99.0127 5.05951 1 -6 -5 1 25.1986 2.55190 1 -5 -5 1 13.9063 2.15692 1 -4 -5 1 21.0455 2.01829 1 -3 -5 1 80.1172 2.68473 1 -2 -5 1 11.5873 1.10682 1 -1 -5 1 73.7878 3.46433 1 0 -5 1 117.086 4.09828 1 1 -5 1 32.5292 2.92652 1 2 -5 1 1.35759 0.90099 1 3 -5 1 507.301 7.43957 1 4 -5 1 139.865 3.85190 1 5 -5 1 256.514 5.66469 1 6 -5 1 3.96042 2.20453 1 7 -5 1 486.131 9.26557 1 8 -5 1 55.1898 4.31448 1 9 -5 1 132.700 7.20024 1 10 -5 1 -1.7091 4.24597 1 -9 -4 1 20.6261 3.72033 1 -8 -4 1 -1.3408 2.87926 1 -7 -4 1 -1.5124 2.21583 1 -6 -4 1 138.379 4.08083 1 -5 -4 1 94.6711 3.36485 1 -4 -4 1 42.0631 2.09333 1 -3 -4 1 2.61265 1.09477 1 -2 -4 1 388.271 5.51717 1 -1 -4 1 253.914 5.39723 1 0 -4 1 29.5500 2.11765 1 1 -4 1 11.0587 1.81468 1 2 -4 1 168.683 3.11733 1 3 -4 1 225.726 4.14995 1 4 -4 1 24.4439 1.96928 1 5 -4 1 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499.338 7.31578 1 3 -2 1 3890.30 48.2305 1 4 -2 1 869.770 12.6638 1 5 -2 1 1539.57 18.7850 1 6 -2 1 100.440 3.83865 1 7 -2 1 1439.96 18.9751 1 8 -2 1 160.445 5.64463 1 9 2 3 472.903 23.3930 -2 9 -2 1 472.903 23.3930 1 10 2 3 7.83111 15.4496 -2 10 -2 1 7.83111 15.4496 1 11 -2 1 213.842 8.89183 1 -10 1 2 72.3500 9.79050 -2 -10 -1 1 72.3500 9.79050 1 -9 1 2 1.04014 7.58432 -2 -9 -1 1 1.04014 7.58432 1 -8 1 2 34.3418 5.81524 -2 -8 -1 1 34.3418 5.81524 1 -7 1 2 102.102 5.85341 -2 -7 -1 1 102.102 5.85341 1 -6 1 2 200.415 6.44312 -2 -6 -1 1 200.415 6.44312 1 -5 1 2 33.5873 3.86733 -2 -5 -1 1 33.5873 3.86733 1 -4 1 2 19.2992 2.98631 -2 -4 -1 1 19.2992 2.98631 1 -3 1 2 64.1693 2.86552 -2 -3 -1 1 64.1693 2.86552 1 -2 1 2 396.979 7.15564 -2 -2 -1 1 396.979 7.15564 1 -1 1 2 770.914 21.1743 -2 -1 -1 1 770.914 21.1743 1 0 -1 1 26.6924 0.82411 1 1 -1 1 204.482 2.82391 1 2 1 2 422.786 14.8162 -2 2 -1 1 422.786 14.8162 1 3 1 2 1146.06 22.9735 -2 3 -1 1 1146.06 22.9735 1 4 1 2 74.9899 3.16663 -2 4 -1 1 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-7 4 94.7284 24.2426 -2 8 7 11 94.7284 24.2426 1 -4 -8 3 423.435 19.3756 -2 -3 8 11 423.435 19.3756 1 -3 -8 3 39.6744 12.7758 -2 -2 8 11 39.6744 12.7758 1 -2 -8 3 974.154 26.2412 -2 -1 8 11 974.154 26.2412 1 -1 -8 3 199.465 13.2488 -2 0 8 11 199.465 13.2488 1 0 -8 3 778.590 22.6770 -2 1 8 11 778.590 22.6770 1 1 -8 3 113.511 11.4570 -2 2 8 11 113.511 11.4570 1 2 -8 3 985.190 25.8385 -2 3 8 11 985.190 25.8385 1 3 -8 3 202.016 15.1842 -2 4 8 11 202.016 15.1842 1 4 -8 3 461.911 30.7416 -2 5 8 11 461.911 30.7416 1 5 -8 3 131.620 13.6447 -2 6 8 11 131.620 13.6447 1 6 -8 3 291.802 17.3693 -2 7 8 11 291.802 17.3693 1 -3 -9 2 10.3145 20.1445 -2 -2 9 11 10.3145 20.1445 1 -2 -9 2 86.1870 20.0696 -2 -1 9 11 86.1870 20.0696 1 0 9 11 157.473 9.94213 1 1 9 11 1.66316 3.69358 1 1 -9 2 119.925 15.9374 -2 2 9 11 119.925 15.9374 1 2 -9 2 134.670 16.2131 -2 3 9 11 134.670 16.2131 1 4 9 11 206.518 11.1894 1 5 9 11 1.59350 4.74905 1 5 -9 2 102.791 25.0396 -2 6 9 11 102.791 25.0396 1 -1 10 11 0.97002 5.50134 1 0 10 11 3.38441 5.24094 1 1 10 11 39.6351 6.56160 1 2 10 11 2.94049 4.92426 1 3 10 11 -4.1547 4.65436 1 4 10 11 42.4916 11.4780 1 0 2 14 -21.953 17.9720 -2 0 -2 12 -21.953 17.9720 1 1 2 14 -21.474 18.6601 -2 1 -2 12 -21.474 18.6601 1 2 2 14 -34.454 18.9447 -2 2 -2 12 -34.454 18.9447 1 3 -2 12 7.46151 7.14662 1 4 -2 12 -4.0863 6.44988 1 5 -2 12 50.9712 9.10021 1 -2 -1 12 17.9958 6.46377 1 -1 1 13 85.9939 9.27917 -2 -1 -1 12 85.9939 9.27917 1 0 1 13 155.886 9.72395 -2 0 -1 12 155.886 9.72395 1 1 1 13 206.158 12.6945 -2 1 -1 12 206.158 12.6945 1 2 1 13 14.8491 10.5282 -2 2 -1 12 14.8491 10.5282 1 3 1 13 53.3600 14.0679 -2 3 -1 12 53.3600 14.0679 1 4 1 13 65.4289 14.9971 -2 4 -1 12 65.4289 14.9971 1 5 1 13 117.265 13.0464 -2 5 -1 12 117.265 13.0464 1 6 1 13 6.17450 10.8777 -2 6 -1 12 6.17450 10.8777 1 -3 0 12 6.44313 5.47665 -2 -3 0 12 6.44313 5.47665 1 -2 0 12 59.1567 6.95971 -2 -2 0 12 59.1567 6.95971 1 -1 0 12 -2.4359 6.07550 -2 -1 0 12 -2.4359 6.07550 1 0 0 12 213.411 8.63361 -2 0 0 12 213.411 8.63361 1 1 0 12 27.1078 7.57348 -2 1 0 12 27.1078 7.57348 1 2 0 12 60.6896 11.0093 -2 2 0 12 60.6896 11.0093 1 3 0 12 12.8314 9.39925 -2 3 0 12 12.8314 9.39925 1 4 0 12 112.205 10.0330 -2 4 0 12 112.205 10.0330 1 5 0 12 11.6463 7.99115 -2 5 0 12 11.6463 7.99115 1 6 0 12 2.39647 16.3295 -2 6 0 12 2.39647 16.3295 1 7 0 12 45.4447 9.58840 -2 7 0 12 45.4447 9.58840 1 -3 -1 11 139.941 10.8434 -2 -3 1 12 139.941 10.8434 1 -2 -1 11 373.667 13.0508 -2 -2 1 12 373.667 13.0508 1 -1 -1 11 277.389 11.2256 -2 -1 1 12 277.389 11.2256 1 0 -1 11 309.172 13.5734 -2 0 1 12 309.172 13.5734 1 1 -1 11 724.917 19.3364 -2 1 1 12 724.917 19.3364 1 2 -1 11 672.665 28.0020 -2 2 1 12 672.665 28.0020 1 3 -1 11 684.399 28.2357 -2 3 1 12 684.399 28.2357 1 4 -1 11 302.020 14.6163 -2 4 1 12 302.020 14.6163 1 5 -1 11 893.787 25.0833 -2 5 1 12 893.787 25.0833 1 6 -1 11 412.409 17.6733 -2 6 1 12 412.409 17.6733 1 7 -1 11 388.151 17.5412 -2 7 1 12 388.151 17.5412 1 8 -1 11 84.9086 13.6460 -2 8 1 12 84.9086 13.6460 1 -4 2 12 90.3769 7.14771 1 -3 2 12 6.63289 4.22856 1 -2 2 12 14.5145 4.64318 1 -1 -2 10 59.4177 16.9916 -2 -1 2 12 59.4177 16.9916 1 0 -2 10 75.7051 11.1344 -2 0 2 12 75.7051 11.1344 1 1 -2 10 62.0749 10.0151 -2 1 2 12 62.0749 10.0151 1 2 -2 10 10.4996 14.7115 -2 2 2 12 10.4996 14.7115 1 3 -2 10 31.7573 11.3822 -2 3 2 12 31.7573 11.3822 1 4 -2 10 7.60878 13.5564 -2 4 2 12 7.60878 13.5564 1 5 -2 10 16.6546 11.2812 -2 5 2 12 16.6546 11.2812 1 6 -2 10 79.4988 12.9724 -2 6 2 12 79.4988 12.9724 1 7 -2 10 31.0658 13.6918 -2 7 2 12 31.0658 13.6918 1 8 -2 10 56.1820 13.4283 -2 8 2 12 56.1820 13.4283 1 -4 3 12 243.691 9.00436 1 -3 3 12 9.77654 4.30293 1 -2 3 12 134.728 10.1974 1 -1 3 12 3.39432 5.26887 1 0 3 12 240.230 11.1331 1 1 3 12 5.41110 4.60311 1 2 3 12 24.2376 7.35626 1 3 3 12 46.5889 6.52448 1 4 3 12 32.0776 6.12854 1 5 3 12 -3.5896 5.05187 1 6 3 12 21.5191 6.10485 1 7 3 12 39.5412 7.46957 1 8 3 12 0.58117 6.15465 1 -4 4 12 -8.8682 6.52907 1 -3 4 12 47.6889 7.88778 1 -2 4 12 75.7325 8.81680 1 -1 4 12 8.36584 5.63128 1 0 4 12 14.5506 5.62689 1 1 4 12 89.0095 7.91437 1 2 4 12 122.896 7.97298 1 3 4 12 3.16756 4.33223 1 4 4 12 18.3731 5.26228 1 5 4 12 32.1064 5.98383 1 6 4 12 96.8885 8.51508 1 7 4 12 6.15775 5.75358 1 8 4 12 5.90194 6.43334 1 -4 5 12 -1.5275 6.73106 1 -3 5 12 510.915 18.5539 1 -2 5 12 34.7938 7.34787 1 -1 5 12 488.946 16.9802 1 0 5 12 6.16939 5.54850 1 1 5 12 1001.32 24.7336 1 2 5 12 18.6046 3.74839 1 3 5 12 430.601 13.5663 1 4 5 12 29.2894 5.66563 1 5 5 12 446.710 14.4147 1 6 5 12 -3.5553 4.99115 1 7 5 12 76.4009 8.38613 1 8 5 12 40.6953 7.00977 1 -4 -6 6 20.5790 19.5106 -2 -3 6 12 20.5790 19.5106 1 -3 -6 6 234.366 21.3223 -2 -2 6 12 234.366 21.3223 1 -2 -6 6 100.493 16.7582 -2 -1 6 12 100.493 16.7582 1 -1 -6 6 223.681 19.4135 -2 0 6 12 223.681 19.4135 1 0 -6 6 27.1556 10.5255 -2 1 6 12 27.1556 10.5255 1 1 -6 6 770.591 23.0492 -2 2 6 12 770.591 23.0492 1 2 -6 6 66.8010 16.0851 -2 3 6 12 66.8010 16.0851 1 3 -6 6 453.918 28.6536 -2 4 6 12 453.918 28.6536 1 4 -6 6 71.7596 18.1563 -2 5 6 12 71.7596 18.1563 1 6 6 12 511.070 18.5935 1 6 -6 6 39.4346 22.8154 -2 7 6 12 39.4346 22.8154 1 7 -6 6 205.079 30.2337 -2 8 6 12 205.079 30.2337 1 -4 -7 5 47.2269 13.4973 -2 -3 7 12 47.2269 13.4973 1 -3 -7 5 20.1625 12.6073 -2 -2 7 12 20.1625 12.6073 1 -2 -7 5 37.8899 12.5033 -2 -1 7 12 37.8899 12.5033 1 -1 -7 5 19.5177 10.9848 -2 0 7 12 19.5177 10.9848 1 0 -7 5 27.8478 8.80735 -2 1 7 12 27.8478 8.80735 1 1 -7 5 77.4709 9.07230 -2 2 7 12 77.4709 9.07230 1 2 -7 5 40.5892 11.7186 -2 3 7 12 40.5892 11.7186 1 3 -7 5 -0.8776 16.1054 -2 4 7 12 -0.8776 16.1054 1 4 -7 5 -9.1918 10.8326 -2 5 7 12 -9.1918 10.8326 1 5 -7 5 131.137 23.4045 -2 6 7 12 131.137 23.4045 1 6 -7 5 40.9050 16.2623 -2 7 7 12 40.9050 16.2623 1 -3 -8 4 39.8681 13.5795 -2 -2 8 12 39.8681 13.5795 1 -2 -8 4 155.305 14.5829 -2 -1 8 12 155.305 14.5829 1 -1 -8 4 6.31671 16.5667 -2 0 8 12 6.31671 16.5667 1 0 -8 4 244.314 14.2420 -2 1 8 12 244.314 14.2420 1 1 -8 4 21.9631 9.23405 -2 2 8 12 21.9631 9.23405 1 2 -8 4 47.3348 13.3930 -2 3 8 12 47.3348 13.3930 1 3 -8 4 32.9168 18.7660 -2 4 8 12 32.9168 18.7660 1 4 -8 4 51.3155 21.9833 -2 5 8 12 51.3155 21.9833 1 5 -8 4 -8.6044 11.8674 -2 6 8 12 -8.6044 11.8674 1 -2 -9 3 15.4215 21.5699 -2 -1 9 12 15.4215 21.5699 1 -1 -9 3 32.7953 19.1739 -2 0 9 12 32.7953 19.1739 1 0 -9 3 28.9040 18.3176 -2 1 9 12 28.9040 18.3176 1 1 -9 3 74.6094 17.6026 -2 2 9 12 74.6094 17.6026 1 3 9 12 18.9566 5.26406 1 4 9 12 32.8507 5.54070 1 5 9 12 2.70777 5.06558 1 2 10 12 458.918 22.1403 1 2 1 14 3.91506 14.7970 -2 2 -1 13 3.91506 14.7970 1 3 1 14 30.5425 15.7433 -2 3 -1 13 30.5425 15.7433 1 4 1 14 52.2696 15.7048 -2 4 -1 13 52.2696 15.7048 1 -1 0 13 51.1299 8.12637 -2 -1 0 13 51.1299 8.12637 1 2 0 13 5.13275 10.8932 -2 2 0 13 5.13275 10.8932 1 3 0 13 23.9889 10.9354 -2 3 0 13 23.9889 10.9354 1 4 0 13 22.2396 11.3918 -2 4 0 13 22.2396 11.3918 1 5 0 13 6.38238 11.2758 -2 5 0 13 6.38238 11.2758 1 6 0 13 -6.9145 11.0702 -2 6 0 13 -6.9145 11.0702 1 -1 -1 12 216.897 13.6347 -2 -1 1 13 216.897 13.6347 1 0 -1 12 156.970 17.5501 -2 0 1 13 156.970 17.5501 1 1 -1 12 101.418 16.2271 -2 1 1 13 101.418 16.2271 1 2 -1 12 54.0149 14.9026 -2 2 1 13 54.0149 14.9026 1 3 -1 12 150.514 17.5197 -2 3 1 13 150.514 17.5197 1 4 -1 12 114.552 16.3640 -2 4 1 13 114.552 16.3640 1 5 -1 12 9.24180 12.0626 -2 5 1 13 9.24180 12.0626 1 6 -1 12 31.3144 11.9104 -2 6 1 13 31.3144 11.9104 1 7 1 13 18.0636 6.95810 1 -2 -2 11 -37.608 19.3340 -2 -2 2 13 -37.608 19.3340 1 -1 -2 11 281.663 23.6341 -2 -1 2 13 281.663 23.6341 1 0 -2 11 28.1566 11.8775 -2 0 2 13 28.1566 11.8775 1 1 -2 11 167.236 19.2681 -2 1 2 13 167.236 19.2681 1 2 -2 11 3.97883 15.6636 -2 2 2 13 3.97883 15.6636 1 3 -2 11 214.254 20.1987 -2 3 2 13 214.254 20.1987 1 4 -2 11 28.8940 17.0834 -2 4 2 13 28.8940 17.0834 1 5 -2 11 54.8580 13.4427 -2 5 2 13 54.8580 13.4427 1 6 -2 11 40.2352 13.8832 -2 6 2 13 40.2352 13.8832 1 7 -2 11 100.450 25.4572 -2 7 2 13 100.450 25.4572 1 -2 3 13 161.451 11.3950 1 -1 3 13 77.7930 8.43365 1 0 3 13 703.943 20.2080 1 1 3 13 231.765 17.0568 1 2 3 13 596.556 26.1316 1 3 3 13 60.0869 10.6279 1 4 3 13 1085.97 27.7299 1 5 3 13 145.730 11.3179 1 6 3 13 552.790 19.1526 1 7 3 13 26.3442 7.24033 1 -3 4 13 11.9662 9.24374 1 -2 4 13 0.73024 5.92756 1 -1 4 13 46.4460 7.89644 1 0 4 13 35.5025 6.58466 1 1 4 13 12.7729 5.62822 1 2 4 13 -1.2790 7.66914 1 3 4 13 0.35494 6.75034 1 4 4 13 38.9020 7.45887 1 5 4 13 52.2285 8.21109 1 6 4 13 3.34734 6.09655 1 7 4 13 12.1632 6.30585 1 -2 5 13 -2.6006 6.44724 1 -1 5 13 200.816 12.1447 1 0 5 13 20.0935 6.28797 1 1 5 13 29.6503 6.12950 1 2 5 13 11.6052 8.51453 1 3 5 13 43.9292 6.40542 1 4 5 13 3.46532 4.96655 1 5 5 13 3.59720 5.22323 1 6 5 13 26.9658 6.08423 1 7 5 13 1.15072 6.20280 1 -3 -6 7 51.9445 13.9986 -2 -2 6 13 51.9445 13.9986 1 -2 -6 7 25.4318 19.2738 -2 -1 6 13 25.4318 19.2738 1 -1 -6 7 76.6965 19.4527 -2 0 6 13 76.6965 19.4527 1 0 -6 7 107.779 12.6223 -2 1 6 13 107.779 12.6223 1 1 -6 7 11.9301 15.4593 -2 2 6 13 11.9301 15.4593 1 2 -6 7 35.6522 12.2118 -2 3 6 13 35.6522 12.2118 1 3 -6 7 39.2789 15.9122 -2 4 6 13 39.2789 15.9122 1 4 -6 7 127.260 14.7378 -2 5 6 13 127.260 14.7378 1 5 -6 7 48.8215 21.1328 -2 6 6 13 48.8215 21.1328 1 6 -6 7 66.1032 26.2306 -2 7 6 13 66.1032 26.2306 1 -3 -7 6 254.617 16.9982 -2 -2 7 13 254.617 16.9982 1 -2 -7 6 26.0995 12.2544 -2 -1 7 13 26.0995 12.2544 1 -1 -7 6 642.695 21.6415 -2 0 7 13 642.695 21.6415 1 0 -7 6 36.6004 11.4624 -2 1 7 13 36.6004 11.4624 1 1 -7 6 344.510 23.8311 -2 2 7 13 344.510 23.8311 1 2 -7 6 28.6487 12.4437 -2 3 7 13 28.6487 12.4437 1 3 -7 6 457.802 19.6930 -2 4 7 13 457.802 19.6930 1 4 -7 6 14.6705 12.6070 -2 5 7 13 14.6705 12.6070 1 5 -7 6 97.2930 14.6853 -2 6 7 13 97.2930 14.6853 1 -2 -8 5 141.995 15.1672 -2 -1 8 13 141.995 15.1672 1 -1 -8 5 21.5639 12.6264 -2 0 8 13 21.5639 12.6264 1 0 -8 5 318.793 22.7927 -2 1 8 13 318.793 22.7927 1 1 -8 5 -10.098 19.0474 -2 2 8 13 -10.098 19.0474 1 2 -8 5 342.361 26.6388 -2 3 8 13 342.361 26.6388 1 3 -8 5 -1.6712 20.2256 -2 4 8 13 -1.6712 20.2256 1 4 -8 5 384.796 30.7347 -2 5 8 13 384.796 30.7347 1 0 -9 4 75.1449 19.7258 -2 1 9 13 75.1449 19.7258 1 2 9 13 17.3957 5.31706 1 3 9 13 4.49600 5.25288 1 2 -1 13 -7.0478 16.1093 -2 2 1 14 -7.0478 16.1093 1 3 -1 13 62.1936 17.2484 -2 3 1 14 62.1936 17.2484 1 4 -1 13 53.8440 17.0221 -2 4 1 14 53.8440 17.0221 1 0 -2 12 20.2268 18.4339 -2 0 2 14 20.2268 18.4339 1 1 -2 12 45.8404 18.7327 -2 1 2 14 45.8404 18.7327 1 2 -2 12 10.3068 17.2565 -2 2 2 14 10.3068 17.2565 1 3 -2 12 59.3123 19.0465 -2 3 2 14 59.3123 19.0465 1 4 -2 12 19.6887 18.0483 -2 4 2 14 19.6887 18.0483 1 5 -2 12 41.9853 18.2261 -2 5 2 14 41.9853 18.2261 1 0 3 14 36.0053 10.4549 1 1 3 14 46.1893 10.4767 1 2 3 14 105.468 13.7343 1 3 3 14 96.2584 13.4981 1 4 3 14 -0.0256 8.79877 1 5 3 14 19.5442 9.47619 1 6 3 14 7.28586 7.48657 1 -1 4 14 13.5697 6.66222 1 0 4 14 39.9575 10.8621 1 1 4 14 2.22612 8.58152 1 2 4 14 143.629 15.6586 1 3 4 14 -0.7775 7.77236 1 4 4 14 21.4089 8.52840 1 5 4 14 -1.8732 6.76583 1 6 4 14 23.7018 7.40306 1 -1 5 14 292.951 14.3773 1 -1 -5 9 210.962 22.3961 -2 0 5 14 210.962 22.3961 1 1 5 14 307.090 19.8665 1 1 -5 9 152.705 20.0112 -2 2 5 14 152.705 20.0112 1 3 5 14 666.556 28.8950 1 4 5 14 105.455 14.2170 1 5 5 14 389.620 16.7081 1 6 5 14 8.77904 6.74901 1 -1 -6 8 -2.0240 17.9342 -2 0 6 14 -2.0240 17.9342 1 0 -6 8 43.3013 18.3241 -2 1 6 14 43.3013 18.3241 1 1 -6 8 10.5388 18.1335 -2 2 6 14 10.5388 18.1335 1 2 -6 8 26.0250 17.7454 -2 3 6 14 26.0250 17.7454 1 3 -6 8 24.6924 14.9062 -2 4 6 14 24.6924 14.9062 1 4 -6 8 -14.652 13.7284 -2 5 6 14 -14.652 13.7284 1 0 -7 7 -6.1250 17.6284 -2 1 7 14 -6.1250 17.6284 1 1 -7 7 145.558 20.6765 -2 2 7 14 145.558 20.6765 1 2 -7 7 -36.145 17.0941 -2 3 7 14 -36.145 17.0941 1 3 -7 7 19.2594 14.0558 -2 4 7 14 19.2594 14.0558 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 69153 _shelx_res_file ; TITL shelxt_a.res in P-1 shelx.res created by SHELXL-2018/3 at 12:39:11 on 10-Apr-2022 CELL 0.71073 6.9395 7.0548 8.9271 67.577 76.160 86.461 ZERR 1.00 0.0002 0.0002 0.0003 0.001 0.001 0.001 LATT 1 SFAC C H BR FE UNIT 10 2 8 1 OMIT 0 0 1 MERG 2 FMAP 2 PLAN 5 SIZE 0.03 0.01 0.01 TEMP -170 ACTA BOND $H HTAB 2.0 LIST 4 L.S. 64 CONF WGHT 0.023700 1.595400 BASF 0.17828 FVAR 0.50465 C1 1 0.263029 0.503526 0.399443 11.00000 0.01202 0.01467 = 0.00787 -0.00541 -0.00351 0.00160 C2 1 0.256805 0.670475 0.454532 11.00000 0.01123 0.01013 = 0.00882 -0.00363 -0.00301 0.00178 C3 1 0.249251 0.584593 0.628854 11.00000 0.01092 0.00978 = 0.00705 -0.00330 -0.00060 -0.00018 C4 1 0.250473 0.366872 0.680380 11.00000 0.00992 0.00952 = 0.00757 -0.00244 -0.00096 -0.00016 C5 1 0.260639 0.315048 0.538872 11.00000 0.01117 0.00919 = 0.00759 -0.00323 -0.00194 0.00064 AFIX 43 H5 2 0.264990 0.180813 0.537579 11.00000 -1.20000 AFIX 0 BR1 3 0.269381 0.526537 0.182768 11.00000 0.01640 0.01897 = 0.01080 -0.00720 -0.00560 0.00160 BR2 3 0.243502 0.947672 0.324277 11.00000 0.01950 0.00938 = 0.01115 -0.00231 -0.00569 0.00466 BR3 3 0.228925 0.734340 0.765648 11.00000 0.01718 0.01280 = 0.01024 -0.00702 -0.00345 0.00378 BR4 3 0.234348 0.178942 0.897936 11.00000 0.01921 0.01260 = 0.00856 -0.00070 -0.00061 -0.00057 FE1 4 0.500000 0.500000 0.500000 10.50000 0.00845 0.00700 = 0.00561 -0.00212 -0.00208 0.00118 HKLF 5 REM shelxt_a.res in P-1 REM wR2 = 0.0762, GooF = S = 1.063, Restrained GooF = 1.063 for all data REM R1 = 0.0374 for 3107 Fo > 4sig(Fo) and 0.0529 for all 3772 data REM 89 parameters refined using 0 restraints END WGHT 0.0237 1.5953 REM Instructions for potential hydrogen bonds EQIV $2 x, y-1, z HTAB C5 Br2_$2 HTAB C5 Br3_$2 REM Highest difference peak 1.315, deepest hole -1.312, 1-sigma level 0.245 Q1 1 0.2760 0.4170 0.1805 11.00000 0.05 1.31 Q2 1 0.2506 1.0420 0.3257 11.00000 0.05 1.25 Q3 1 0.2221 0.8531 0.7626 11.00000 0.05 1.18 Q4 1 0.1149 0.8443 0.7404 11.00000 0.05 1.09 Q5 1 0.1552 0.8508 0.6973 11.00000 0.05 1.08 ; _shelx_res_checksum 52537 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 C C1 0.2630(5) 0.5035(5) 0.3994(4) 0.0110(5) Uani d 1 . . C C2 0.2568(5) 0.6705(5) 0.4545(4) 0.0100(5) Uani d 1 . . C C3 0.2493(5) 0.5846(5) 0.6289(4) 0.0095(5) Uani d 1 . . C C4 0.2505(5) 0.3669(5) 0.6804(4) 0.0094(5) Uani d 1 . . C C5 0.2606(5) 0.3150(5) 0.5389(4) 0.0094(5) Uani d 1 . . H H5 0.264990 0.180813 0.537579 0.011 Uiso calc 1 . . Br Br1 0.26938(5) 0.52654(6) 0.18277(4) 0.01451(7) Uani d 1 . . Br Br2 0.24350(5) 0.94767(5) 0.32428(4) 0.01363(7) Uani d 1 . . Br Br3 0.22892(5) 0.73434(5) 0.76565(4) 0.01270(7) Uani d 1 . . Br Br4 0.23435(5) 0.17894(5) 0.89794(4) 0.01490(7) Uani d 1 . . Fe Fe1 0.500000 0.500000 0.500000 0.00706(11) Uani 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 C1 0.0120(12) 0.0147(14) 0.0079(12) 0.0016(10) -0.0035(10) -0.0054(11) C2 0.0112(11) 0.0101(13) 0.0088(12) 0.0018(10) -0.0030(9) -0.0036(10) C3 0.0109(12) 0.0098(13) 0.0070(12) -0.0002(10) -0.0006(9) -0.0033(10) C4 0.0099(11) 0.0095(13) 0.0076(12) -0.0002(9) -0.0010(9) -0.0024(10) C5 0.0112(12) 0.0092(13) 0.0076(12) 0.0006(10) -0.0019(10) -0.0032(10) Br1 0.01640(14) 0.01897(17) 0.01080(14) 0.00160(12) -0.00560(11) -0.00720(12) Br2 0.01950(15) 0.00938(14) 0.01115(14) 0.00466(11) -0.00569(11) -0.00231(11) Br3 0.01718(15) 0.01280(15) 0.01024(14) 0.00378(11) -0.00345(11) -0.00702(11) Br4 0.01921(15) 0.01260(15) 0.00856(14) -0.00057(11) -0.00061(11) -0.00070(11) Fe1 0.0084(2) 0.0070(3) 0.0056(2) 0.00118(19) -0.0021(2) -0.0021(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' 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 C5 C1 C2 . . 108.6(3) ? C5 C1 Br1 . . 125.4(3) ? C2 C1 Br1 . . 125.9(2) ? C5 C1 Fe1 . . 69.90(18) ? C2 C1 Fe1 . . 69.19(18) ? Br1 C1 Fe1 . . 127.49(17) ? C3 C2 C1 . . 107.5(3) ? C3 C2 Br2 . . 126.5(2) ? C1 C2 Br2 . . 125.9(2) ? C3 C2 Fe1 . . 69.33(18) ? C1 C2 Fe1 . . 69.75(18) ? Br2 C2 Fe1 . . 129.31(17) ? C4 C3 C2 . . 108.0(3) ? C4 C3 Br3 . . 126.6(2) ? C2 C3 Br3 . . 125.3(2) ? C4 C3 Fe1 . . 69.94(18) ? C2 C3 Fe1 . . 69.68(18) ? Br3 C3 Fe1 . . 128.15(17) ? C3 C4 C5 . . 108.8(3) ? C3 C4 Br4 . . 125.8(2) ? C5 C4 Br4 . . 125.4(2) ? C3 C4 Fe1 . . 69.18(17) ? C5 C4 Fe1 . . 70.00(17) ? Br4 C4 Fe1 . . 128.05(17) ? C4 C5 C1 . . 107.1(3) ? C4 C5 Fe1 . . 69.24(18) ? C1 C5 Fe1 . . 69.29(18) ? C4 C5 H5 . . 126.5 ? C1 C5 H5 . . 126.5 ? Fe1 C5 H5 . . 126.6 ? C3 Fe1 C3 2_666 . 180.0 ? C3 Fe1 C2 2_666 2_666 40.99(13) ? C3 Fe1 C2 . 2_666 139.01(13) ? C3 Fe1 C2 2_666 . 139.01(13) ? C3 Fe1 C2 . . 40.99(13) ? C2 Fe1 C2 2_666 . 180.0 ? C3 Fe1 C4 2_666 . 139.12(13) ? C3 Fe1 C4 . . 40.88(13) ? C2 Fe1 C4 2_666 . 111.21(13) ? C2 Fe1 C4 . . 68.79(13) ? C3 Fe1 C4 2_666 2_666 40.88(13) ? C3 Fe1 C4 . 2_666 139.12(13) ? C2 Fe1 C4 2_666 2_666 68.79(13) ? C2 Fe1 C4 . 2_666 111.21(13) ? C4 Fe1 C4 . 2_666 180.0 ? C3 Fe1 C1 2_666 2_666 68.80(13) ? C3 Fe1 C1 . 2_666 111.20(13) ? C2 Fe1 C1 2_666 2_666 41.06(14) ? C2 Fe1 C1 . 2_666 138.94(14) ? C4 Fe1 C1 . 2_666 111.66(13) ? C4 Fe1 C1 2_666 2_666 68.34(13) ? C3 Fe1 C1 2_666 . 111.20(13) ? C3 Fe1 C1 . . 68.80(13) ? C2 Fe1 C1 2_666 . 138.94(14) ? C2 Fe1 C1 . . 41.06(14) ? C4 Fe1 C1 . . 68.34(13) ? C4 Fe1 C1 2_666 . 111.66(13) ? C1 Fe1 C1 2_666 . 180.00(8) ? C3 Fe1 C5 2_666 . 110.92(12) ? C3 Fe1 C5 . . 69.08(13) ? C2 Fe1 C5 2_666 . 110.77(13) ? C2 Fe1 C5 . . 69.23(13) ? C4 Fe1 C5 . . 40.76(13) ? C4 Fe1 C5 2_666 . 139.24(13) ? C1 Fe1 C5 2_666 . 139.19(13) ? C1 Fe1 C5 . . 40.81(13) ? C3 Fe1 C5 2_666 2_666 69.08(13) ? C3 Fe1 C5 . 2_666 110.92(13) ? C2 Fe1 C5 2_666 2_666 69.23(13) ? C2 Fe1 C5 . 2_666 110.77(13) ? C4 Fe1 C5 . 2_666 139.24(13) ? C4 Fe1 C5 2_666 2_666 40.76(13) ? C1 Fe1 C5 2_666 2_666 40.81(13) ? C1 Fe1 C5 . 2_666 139.19(13) ? C5 Fe1 C5 . 2_666 180.0 ? 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 C1 C5 . 1.431(5) ? C1 C2 . 1.434(5) ? C1 Br1 . 1.868(3) ? C1 Fe1 . 2.048(3) ? C2 C3 . 1.427(5) ? C2 Br2 . 1.865(3) ? C2 Fe1 . 2.041(3) ? C3 C4 . 1.426(5) ? C3 Br3 . 1.874(3) ? C3 Fe1 . 2.036(3) ? C4 C5 . 1.429(5) ? C4 Br4 . 1.869(3) ? C4 Fe1 . 2.046(3) ? C5 Fe1 . 2.056(3) ? C5 H5 . 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 C5 C1 C2 C3 . . . . -0.4(4) ? Br1 C1 C2 C3 . . . . 178.8(2) ? Fe1 C1 C2 C3 . . . . -59.3(2) ? C5 C1 C2 Br2 . . . . -176.6(2) ? Br1 C1 C2 Br2 . . . . 2.6(4) ? Fe1 C1 C2 Br2 . . . . 124.5(3) ? C5 C1 C2 Fe1 . . . . 58.9(2) ? Br1 C1 C2 Fe1 . . . . -121.9(3) ? C1 C2 C3 C4 . . . . -0.1(4) ? Br2 C2 C3 C4 . . . . 176.1(2) ? Fe1 C2 C3 C4 . . . . -59.7(2) ? C1 C2 C3 Br3 . . . . -177.4(2) ? Br2 C2 C3 Br3 . . . . -1.3(4) ? Fe1 C2 C3 Br3 . . . . 123.0(2) ? C1 C2 C3 Fe1 . . . . 59.6(2) ? Br2 C2 C3 Fe1 . . . . -124.3(3) ? C2 C3 C4 C5 . . . . 0.5(4) ? Br3 C3 C4 C5 . . . . 177.8(2) ? Fe1 C3 C4 C5 . . . . -59.0(2) ? C2 C3 C4 Br4 . . . . -177.9(2) ? Br3 C3 C4 Br4 . . . . -0.6(4) ? Fe1 C3 C4 Br4 . . . . 122.6(2) ? C2 C3 C4 Fe1 . . . . 59.5(2) ? Br3 C3 C4 Fe1 . . . . -123.2(3) ? C3 C4 C5 C1 . . . . -0.8(4) ? Br4 C4 C5 C1 . . . . 177.7(2) ? Fe1 C4 C5 C1 . . . . -59.2(2) ? C3 C4 C5 Fe1 . . . . 58.5(2) ? Br4 C4 C5 Fe1 . . . . -123.1(2) ? C2 C1 C5 C4 . . . . 0.7(4) ? Br1 C1 C5 C4 . . . . -178.5(2) ? Fe1 C1 C5 C4 . . . . 59.2(2) ? C2 C1 C5 Fe1 . . . . -58.5(2) ? Br1 C1 C5 Fe1 . . . . 122.4(3) ? _cod_database_fobs_code 2022685