#------------------------------------------------------------------------------ #$Date: 2019-05-16 15:29:39 +0300 (Thu, 16 May 2019) $ #$Revision: 215199 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551063.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1551063 loop_ _publ_author_name 'Yaguchi, Reiko' 'Furutachi, Hideki' 'Shirotsuki, Sanae' 'Zhang, Xi' 'Ishikawa, Takanao' 'Akine, Shigehisa' 'Tosha, Takehiko' 'Fujinami, Shuhei' 'Suzuki, Masatatsu' 'Kitagawa, Teizo' _publ_section_title ; Synthesis and Crystal Structure of the Bis(\m-hydroxo)diiron(II) Complex with Tridentate Ligands Having a Sterically Bulky Imidazolyl Group ; _journal_issue 0 _journal_name_full 'X-ray Structure Analysis Online' _journal_page_first 27 _journal_paper_doi 10.2116/xraystruct.35.27 _journal_volume 35 _journal_year 2019 _chemical_formula_moiety C58H60Cl2Fe2N10O10 _chemical_formula_sum 'C58 H60 Cl2 Fe2 N10 O10' _chemical_formula_weight 1239.76 _chemical_name_common (C29H29N5)2Fe2(OH)2(ClO4)2 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 63.254(12) _cell_angle_beta 86.458(19) _cell_angle_gamma 79.581(17) _cell_formula_units_Z 1 _cell_length_a 11.007(2) _cell_length_b 11.5591(12) _cell_length_c 12.534(2) _cell_measurement_reflns_used 15351 _cell_measurement_temperature 123 _cell_measurement_theta_max 30.519 _cell_measurement_theta_min 2.647 _cell_volume 1400.3(4) _computing_cell_refinement 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_data_reduction 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_molecular_graphics ORTEP-3 _computing_publication_material ORTEP-3 _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 123 _diffrn_detector_area_resol_mean 14.4613 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.788 _diffrn_measurement_device_type 'Rigaku Mercury (2x2 bin mode)' _diffrn_measurement_method dtprofit.ref _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0214 _diffrn_reflns_av_unetI/netI 0.0211 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.788 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 15351 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.788 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.519 _diffrn_reflns_theta_min 2.647 _diffrn_source 'rotating anode' _exptl_absorpt_coefficient_mu 0.683 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.8668 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear (Rigaku/MSC Inc., 2006)' _exptl_crystal_colour 'pale yellow green' _exptl_crystal_density_diffrn 1.470 _exptl_crystal_description prismatic _exptl_crystal_F_000 644 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.339 _refine_diff_density_min -0.481 _refine_diff_density_rms 0.058 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 375 _refine_ls_number_reflns 6735 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0328 _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^)+(0.0447P)^2^+0.8254P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0847 _refine_ls_wR_factor_ref 0.0862 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6236 _reflns_number_total 6735 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 35_27_1.txt _cod_data_source_block yaguti5 _cod_depositor_comments 'Fixing author names.' _cod_original_cell_volume 1400.4(4) _cod_database_code 1551063 _shelx_shelxl_version_number 2014/7 _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 0.848 _shelx_estimated_absorpt_t_max 0.947 _shelx_res_file ; yaguti5.res created by SHELXL-2014/7 TITL yaguti5_(C29H29N5)2Fe2(OH)2(ClO4)2 REM Yadorkari-X generated CELL 0.71073 11.0074 11.5591 12.5343 63.2544 86.4578 79.5806 ZERR 1.0 0.0022 0.0012 0.0020 0.0117 0.0192 0.0166 LATT 1 REM SPGR P-1 triclinic SFAC C H N Fe O Cl UNIT 58 60 10 2 10 2 SIZE 0.25 0.20 0.08 TEMP -150.0 L.S. 10 FMAP 2 PLAN -20 ACTA CONF WPDB -1 BOND$H MERG 2 OMIT -2 -2 2 OMIT -3 0 1 OMIT -2 2 0 OMIT 2 5 7 OMIT -2 -4 2 DFIX 0.84 O1 H1 WGHT 0.044700 0.825400 FVAR 9.14119 FE1 4 0.123528 0.430429 0.565940 11.00000 0.01300 0.01442 = 0.01447 -0.00688 -0.00087 0.00019 O1 5 -0.017343 0.387040 0.508328 11.00000 0.02205 0.01580 = 0.03020 -0.01182 -0.01037 0.00101 H1 2 -0.022872 0.330388 0.491771 11.00000 -1.20000 N1 3 0.211982 0.213397 0.670958 11.00000 0.01471 0.01399 = 0.01558 -0.00758 0.00093 -0.00185 C1 1 0.314306 0.215101 0.742202 11.00000 0.01428 0.01476 = 0.01848 -0.00714 -0.00140 0.00031 AFIX 23 H2 2 0.387476 0.237078 0.691709 11.00000 -1.20000 H3 2 0.337785 0.127092 0.810225 11.00000 -1.20000 AFIX 0 N2 3 0.195414 0.429868 0.716818 11.00000 0.01426 0.01548 = 0.01623 -0.00752 -0.00120 -0.00054 C2 1 0.273353 0.315047 0.787722 11.00000 0.01245 0.01490 = 0.01641 -0.00552 -0.00014 -0.00213 C3 1 0.298031 0.316827 0.891355 11.00000 0.01750 0.01539 = 0.01740 -0.00540 -0.00207 -0.00307 AFIX 43 H4 2 0.349149 0.250469 0.956014 11.00000 -1.20000 AFIX 0 N3 3 0.234013 0.434411 0.884217 11.00000 0.01917 0.01764 = 0.01491 -0.00776 0.00039 -0.00414 C4 1 0.172857 0.499766 0.777937 11.00000 0.01433 0.01622 = 0.01556 -0.00742 0.00126 -0.00336 C5 1 0.230192 0.477794 0.977094 11.00000 0.03485 0.02958 = 0.01988 -0.01532 -0.00177 -0.00333 AFIX 137 H5 2 0.267855 0.556958 0.948014 11.00000 -1.50000 H6 2 0.276017 0.408005 1.048171 11.00000 -1.50000 H7 2 0.144131 0.497619 0.997605 11.00000 -1.50000 AFIX 0 C6 1 0.089349 0.628127 0.738659 11.00000 0.01844 0.01888 = 0.01526 -0.00980 0.00019 -0.00042 C7 1 -0.037745 0.632570 0.749105 11.00000 0.01959 0.02495 = 0.02716 -0.01109 0.00352 -0.00316 AFIX 43 H8 2 -0.070674 0.553317 0.781646 11.00000 -1.20000 AFIX 0 C8 1 -0.116751 0.752784 0.712017 11.00000 0.02108 0.03732 = 0.02953 -0.01710 -0.00096 0.00508 AFIX 43 H9 2 -0.203432 0.755501 0.720628 11.00000 -1.20000 AFIX 0 C9 1 -0.068953 0.868590 0.662498 11.00000 0.03675 0.02504 = 0.02277 -0.01324 -0.00591 0.01167 AFIX 43 H10 2 -0.122984 0.950728 0.636451 11.00000 -1.20000 AFIX 0 C10 1 0.056864 0.864767 0.650986 11.00000 0.04091 0.01766 = 0.03030 -0.01030 -0.00151 -0.00232 AFIX 43 H11 2 0.089244 0.944391 0.616257 11.00000 -1.20000 AFIX 0 C11 1 0.136320 0.745290 0.689847 11.00000 0.02306 0.02096 = 0.03019 -0.01206 0.00060 -0.00483 AFIX 43 H12 2 0.223048 0.743191 0.683215 11.00000 -1.20000 AFIX 0 C12 1 0.261623 0.174313 0.577366 11.00000 0.02070 0.01514 = 0.01884 -0.00887 0.00408 -0.00260 AFIX 23 H13 2 0.194107 0.156649 0.541148 11.00000 -1.20000 H14 2 0.323900 0.092974 0.612972 11.00000 -1.20000 AFIX 0 N4 3 0.281883 0.410236 0.468129 11.00000 0.01653 0.01461 = 0.01729 -0.00682 0.00241 -0.00192 C13 1 0.319668 0.283044 0.483642 11.00000 0.01696 0.01652 = 0.01822 -0.00846 0.00118 -0.00203 C14 1 0.408171 0.282566 0.403282 11.00000 0.01775 0.01826 = 0.02155 -0.01046 0.00255 -0.00225 AFIX 43 H15 2 0.450069 0.208333 0.394008 11.00000 -1.20000 AFIX 0 N5 3 0.425126 0.410987 0.337928 11.00000 0.01601 0.01990 = 0.01934 -0.00980 0.00427 -0.00346 C15 1 0.348582 0.486063 0.380099 11.00000 0.01460 0.01903 = 0.01719 -0.00873 0.00090 -0.00229 C16 1 0.518756 0.451501 0.246736 11.00000 0.02072 0.02527 = 0.02735 -0.01215 0.01120 -0.00666 AFIX 137 H16 2 0.479171 0.492949 0.167256 11.00000 -1.50000 H17 2 0.579450 0.374274 0.255497 11.00000 -1.50000 H18 2 0.560440 0.514451 0.256297 11.00000 -1.50000 AFIX 0 C17 1 0.347254 0.626170 0.344132 11.00000 0.01367 0.01683 = 0.02094 -0.00707 0.00074 -0.00193 C18 1 0.326771 0.670272 0.432024 11.00000 0.02397 0.02093 = 0.02220 -0.00884 0.00352 -0.00529 AFIX 43 H19 2 0.312751 0.610364 0.511972 11.00000 -1.20000 AFIX 0 C19 1 0.326849 0.800893 0.402955 11.00000 0.02910 0.02294 = 0.03231 -0.01512 0.00500 -0.00502 AFIX 43 H20 2 0.312262 0.830040 0.463135 11.00000 -1.20000 AFIX 0 C20 1 0.348060 0.889857 0.286578 11.00000 0.02149 0.01714 = 0.03765 -0.00850 0.00134 -0.00235 AFIX 43 H21 2 0.349144 0.979087 0.267367 11.00000 -1.20000 AFIX 0 C21 1 0.367549 0.847113 0.199152 11.00000 0.01737 0.01994 = 0.02631 -0.00273 0.00072 -0.00262 AFIX 43 H22 2 0.381713 0.907480 0.119416 11.00000 -1.20000 AFIX 0 C22 1 0.366587 0.716624 0.226950 11.00000 0.01489 0.02226 = 0.02130 -0.00705 0.00007 -0.00178 AFIX 43 H23 2 0.379151 0.688621 0.165928 11.00000 -1.20000 AFIX 0 C23 1 0.129082 0.119803 0.747576 11.00000 0.01820 0.01461 = 0.01889 -0.00751 0.00274 -0.00400 AFIX 23 H24 2 0.177269 0.029480 0.783117 11.00000 -1.20000 H25 2 0.062364 0.122363 0.696687 11.00000 -1.20000 AFIX 0 C24 1 0.071998 0.150010 0.846324 11.00000 0.01817 0.01657 = 0.01833 -0.00786 0.00399 -0.00692 C25 1 -0.034833 0.243295 0.824826 11.00000 0.02083 0.02049 = 0.02036 -0.00839 0.00284 -0.00447 AFIX 43 H26 2 -0.072038 0.288545 0.747158 11.00000 -1.20000 AFIX 0 C26 1 -0.087226 0.270471 0.916413 11.00000 0.02560 0.02304 = 0.02972 -0.01375 0.00754 -0.00372 AFIX 43 H27 2 -0.160494 0.333753 0.901452 11.00000 -1.20000 AFIX 0 C27 1 -0.032772 0.205377 1.029722 11.00000 0.03622 0.02801 = 0.02430 -0.01573 0.01127 -0.01258 AFIX 43 H28 2 -0.067734 0.225301 1.091971 11.00000 -1.20000 AFIX 0 C28 1 0.072526 0.111396 1.051980 11.00000 0.03341 0.02798 = 0.01791 -0.00886 0.00281 -0.01291 AFIX 43 H29 2 0.109696 0.066416 1.129666 11.00000 -1.20000 AFIX 0 C29 1 0.123866 0.082803 0.960916 11.00000 0.02012 0.02043 = 0.02067 -0.00658 0.00132 -0.00671 AFIX 43 H30 2 0.195066 0.016731 0.977048 11.00000 -1.20000 AFIX 0 CL1 6 0.451909 -0.198497 0.864937 11.00000 0.02453 0.01579 = 0.02153 -0.00763 -0.00391 0.00003 O2 5 0.436402 -0.105710 0.913097 11.00000 0.05750 0.02448 = 0.03753 -0.02001 -0.00432 0.00177 O3 5 0.369249 -0.153140 0.764708 11.00000 0.04308 0.03811 = 0.04641 -0.01948 -0.02650 0.00970 O4 5 0.430428 -0.323704 0.955479 11.00000 0.06449 0.02559 = 0.03220 -0.00777 0.00766 -0.01904 O5 5 0.576238 -0.212335 0.825056 11.00000 0.02773 0.04746 = 0.04019 -0.02117 0.00362 -0.00346 HKLF 4 REM yaguti5_(C29H29N5)2Fe2(OH)2(ClO4)2 REM R1 = 0.0328 for 6236 Fo > 4sig(Fo) and 0.0349 for all 6735 data REM 375 parameters refined using 1 restraints END WGHT 0.0447 0.8254 REM Highest difference peak 0.339, deepest hole -0.481, 1-sigma level 0.058 Q1 1 0.2933 0.2311 0.5229 11.00000 0.05 0.34 Q2 1 0.3586 0.6753 0.2802 11.00000 0.05 0.34 Q3 1 0.2072 -0.0604 0.7330 11.00000 0.05 0.32 Q4 1 0.1257 0.5582 0.7598 11.00000 0.05 0.32 Q5 1 0.0968 0.1346 0.8027 11.00000 0.05 0.31 Q6 1 0.3379 0.6457 0.3830 11.00000 0.05 0.31 Q7 1 0.5635 -0.2796 0.8605 11.00000 0.05 0.30 Q8 1 0.1045 0.1256 0.9028 11.00000 0.05 0.30 Q9 1 0.1343 0.4355 0.6609 11.00000 0.05 0.30 Q10 1 0.3646 -0.2873 0.9222 11.00000 0.05 0.29 Q11 1 0.2938 0.3401 0.4781 11.00000 0.05 0.29 Q12 1 0.1858 0.4614 0.8384 11.00000 0.05 0.28 Q13 1 0.3650 0.7781 0.2203 11.00000 0.05 0.28 Q14 1 0.3472 0.5641 0.3573 11.00000 0.05 0.28 Q15 1 0.0236 0.6354 0.7486 11.00000 0.05 0.28 Q16 1 0.3020 0.3389 1.0031 11.00000 0.05 0.28 Q17 1 0.3792 0.2740 0.4679 11.00000 0.05 0.28 Q18 1 0.2785 0.3037 0.8471 11.00000 0.05 0.28 Q19 1 0.2072 0.4091 1.0560 11.00000 0.05 0.27 Q20 1 0.2435 0.4179 0.5281 11.00000 0.05 0.27 ; _shelx_res_checksum 57312 _shelx_hkl_file ; 0 0 -298907.37 2070.67 0 0 -2102647.9 2145.48 0 0 297262.36 2039.14 0 0 2100504.6 2110.47 0 0 -327880.20 2461.30 0 0 -330904.40 2385.08 0 0 324336.60 4186.42 0 0 326893.39 1969.51 0 0 -435322.34 922.55 0 0 -435278.57 1281.61 0 0 436067.60 1251.22 0 0 435090.73 994.66 0 0 -5 2563.51 291.16 0 0 -5 1971.47 347.86 0 0 5 2240.41 255.42 0 0 5 1875.36 329.86 0 0 -681642.61 1289.73 0 0 -683313.61 1410.65 0 0 682133.21 1341.84 0 0 683151.14 1362.33 0 0 -754008.15 1033.29 0 0 -754101.66 1099.15 0 0 753575.72 1014.57 0 0 754189.75 1067.62 0 0 -8 3608.16 295.73 0 0 -8 3660.30 313.58 0 0 8 3395.83 280.28 0 0 8 3368.00 259.27 0 0 -936279.66 832.71 0 0 -937048.37 906.09 0 0 938293.70 885.52 0 0 935700.24 838.91 0 0 -1057925.48 1226.12 0 0 1055423.97 1161.20 0 0 -1121775.28 788.00 0 0 1121855.94 820.51 0 0 -12 2921.26 343.28 0 0 12 3111.64 333.24 0 0 -1341611.38 1124.32 0 0 1343294.42 1108.31 0 0 -14 5157.65 438.28 0 0 14 4820.56 433.70 0 0 15 3703.18 399.84 0 -1 1419681.58 789.67 0 1 -1419116.24 837.85 0 -1 13 5298.44 442.48 0 1 -13 5352.89 572.58 0 -1 1233373.84 920.22 0 1 -1232162.98 942.23 0 -1 11 851.51 238.88 0 1 -11 660.14 222.52 0 -1 10 774.66 223.48 0 1 -10 957.95 302.78 0 -1 9 4162.29 325.95 0 -1 9 4042.62 330.30 0 1 -9 3893.50 277.16 0 1 -9 4109.08 347.08 0 -1 818356.73 545.52 0 -1 818669.27 528.59 0 1 -818264.66 509.54 0 1 -818504.66 527.26 0 -1 7 8149.72 393.39 0 -1 7 7974.23 340.31 0 1 -7 8357.44 388.31 0 1 -7 8571.54 375.78 0 -1 654340.82 879.47 0 -1 655089.78 884.28 0 1 -655557.30 858.06 0 1 -660230.79 948.56 0 -1 552058.10 1791.75 0 -1 553062.13 1041.94 0 1 -552824.86 1030.92 0 1 -553514.54 1034.25 0 -1 427404.77 1145.17 0 -1 427123.90 667.00 0 1 -427276.77 1208.63 0 1 -427680.85 699.50 0 -1 312914.81 1158.58 0 -1 311682.72 1594.09 0 1 -311825.21 948.23 0 1 -312592.23 1721.30 0 -1 211100.52 916.85 0 1 -210831.54 663.38 0 1 -211532.75 743.66 0 -1 -2295970.7 2907.75 0 1 2297453.3 2927.06 0 -1 -346061.36 880.44 0 -1 -347707.97 1991.00 0 1 345563.59 1072.83 0 1 347133.57 755.61 0 -1 -4632362.3 6547.28 0 -1 -4644411.0 6564.82 0 1 4644789.2 6472.96 0 -1 -515868.62 448.10 0 -1 -515876.76 575.93 0 1 515958.46 447.91 0 1 515622.12 955.25 0 -1 -636896.74 685.03 0 -1 -638201.14 754.79 0 1 636229.01 684.72 0 1 637585.35 707.92 0 -1 -757854.41 921.29 0 -1 -757838.72 1018.62 0 1 758129.94 918.68 0 1 759670.83 956.63 0 -1 -8 941.98 195.99 0 -1 -8 934.17 369.62 0 1 8 14.84 761.45 0 1 8 729.36 186.02 0 -1 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370.88 -13 -8 -3 2278.67 335.70 -13 -8 -4 248.45 192.30 -13 -8 -4 110.20 156.31 -13 -8 -5 197.40 315.14 -13 -8 -5 88.00 116.15 -13 -8 -6 9560.73 580.10 -13 -8 -6 9543.09 593.64 -13 -8 -710516.31 560.29 -13 -8 -710102.84 590.39 -13 -8 -817921.50 750.65 -13 -9 -1 4831.75 412.39 -13 -9 -2 1000.64 275.67 -13 -9 -2 686.80 231.24 -13 -9 -3 1035.25 302.28 -13 -9 -3 810.14 228.41 -13 -9 -4 9497.22 582.02 -13 -9 -4 8790.98 527.89 -13 -9 -5 1216.53 255.30 -13 -9 -5 1124.45 292.99 -13 -9 -6 119.27 135.40 -13 -9 -6 180.17 259.50 -13 -9 -7 5860.21 496.08 -13 -9 -7 5271.09 459.25 -13 -9 -8101262.5 2271.71 -13 -9 -9 691.65 223.99 -13 -10 -4 1682.74 269.84 -13 -10 -5 210.38 179.42 -13 -10 -6 3123.07 385.13 -13 -10 -726630.52 1128.75 -13 -11 -710785.77 650.65 -14 -1 6 189.83 152.67 -14 -1 5 152.95 162.11 -14 -2 5 2196.21 320.82 -14 -2 4 9891.21 512.37 -14 -2 3 795.12 230.24 -14 -2 2 362.98 231.76 -14 -2 0 644.61 268.44 -14 -3 4 9342.02 555.85 -14 -3 3 1226.68 300.05 -14 -3 220784.32 751.33 -14 -3 1 9510.96 512.36 -14 -3 1 9351.32 595.65 -14 -3 0 5763.08 540.20 -14 -3 -113400.92 837.75 -14 -3 -2 621.04 332.85 -14 -4 3 4213.97 387.79 -14 -4 2 67.63 92.65 -14 -4 1 2302.69 303.95 -14 -4 1 1800.40 308.06 -14 -4 051294.29 1292.20 -14 -4 049103.29 1387.89 -14 -4 -123109.89 810.01 -14 -4 -123136.68 920.89 -14 -4 -215632.81 762.63 -14 -5 2 128.00 124.16 -14 -5 2 159.12 199.27 -14 -5 117797.51 758.19 -14 -5 116325.64 758.53 -14 -5 0 171.87 136.60 -14 -5 0 406.00 218.54 -14 -5 -133739.79 1005.81 -14 -5 -133575.60 1109.06 -14 -5 -239688.22 1099.33 -14 -5 -241319.85 1270.24 -14 -5 -3 1610.12 382.96 -14 -6 1 2438.38 320.95 -14 -6 1 2181.43 359.08 -14 -6 0 777.81 252.08 -14 -6 0 553.62 340.16 -14 -6 -132105.70 1031.23 -14 -6 -128896.66 1002.19 -14 -6 -2 4401.47 444.96 -14 -6 -2 4239.33 464.24 -14 -6 -3 4813.43 416.04 -14 -6 -3 5373.58 507.80 -14 -6 -4 354.89 150.12 -14 -6 -4 374.24 308.71 -14 -7 122294.19 867.27 -14 -7 0 3156.64 368.88 -14 -7 0 3651.45 435.77 -14 -7 -1 6243.44 508.38 -14 -7 -1 5759.66 482.96 -14 -7 -2 813.02 225.59 -14 -7 -2 470.64 341.70 -14 -7 -3 3311.71 383.77 -14 -7 -3 3221.19 536.50 -14 -7 -4 7722.62 520.28 -14 -7 -4 7045.26 509.84 -14 -7 -5 5102.23 395.00 -14 -8 117958.10 762.35 -14 -8 014156.65 662.97 -14 -8 -1 1619.72 316.68 -14 -8 -2 1409.62 376.80 -14 -8 -2 1506.13 300.37 -14 -8 -3 347.59 194.85 -14 -8 -3 325.47 219.74 -14 -8 -417950.30 781.90 -14 -8 -417297.47 829.97 -14 -8 -537015.53 1173.14 -14 -8 -6 241.77 238.09 -14 -9 -2 85.22 128.44 -14 -9 -3 142.75 154.23 -14 -9 -6 149.55 183.33 -15 -5 1 219.90 204.09 -15 -7 -214189.12 691.79 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 21932 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.12353(2) 0.43043(2) 0.56594(2) 0.01410(6) Uani 1 1 d . . . . . O1 O -0.01734(10) 0.38704(10) 0.50833(10) 0.0222(2) Uani 1 1 d D . . . . H1 H -0.0229(19) 0.3304(18) 0.4918(18) 0.027 Uiso 1 1 d D U . . . N1 N 0.21198(10) 0.21340(11) 0.67096(10) 0.0145(2) Uani 1 1 d . . . . . C1 C 0.31431(12) 0.21510(13) 0.74220(12) 0.0163(2) Uani 1 1 d . . . . . H2 H 0.3875 0.2371 0.6917 0.020 Uiso 1 1 calc R U . . . H3 H 0.3378 0.1271 0.8102 0.020 Uiso 1 1 calc R U . . . N2 N 0.19541(10) 0.42987(11) 0.71682(10) 0.0154(2) Uani 1 1 d . . . . . C2 C 0.27335(12) 0.31505(13) 0.78772(12) 0.0152(2) Uani 1 1 d . . . . . C3 C 0.29803(13) 0.31683(13) 0.89135(12) 0.0173(3) Uani 1 1 d . . . . . H4 H 0.3491 0.2505 0.9560 0.021 Uiso 1 1 calc R U . . . N3 N 0.23401(11) 0.43441(12) 0.88422(10) 0.0169(2) Uani 1 1 d . . . . . C4 C 0.17286(12) 0.49977(13) 0.77794(12) 0.0152(2) Uani 1 1 d . . . . . C5 C 0.23019(16) 0.47779(17) 0.97709(14) 0.0267(3) Uani 1 1 d . . . . . H5 H 0.2679 0.5570 0.9480 0.040 Uiso 1 1 calc R U . . . H6 H 0.2760 0.4080 1.0482 0.040 Uiso 1 1 calc R U . . . H7 H 0.1441 0.4976 0.9976 0.040 Uiso 1 1 calc R U . . . C6 C 0.08935(13) 0.62813(14) 0.73866(12) 0.0171(3) Uani 1 1 d . . . . . C7 C -0.03774(14) 0.63257(16) 0.74911(14) 0.0243(3) Uani 1 1 d . . . . . H8 H -0.0707 0.5533 0.7816 0.029 Uiso 1 1 calc R U . . . C8 C -0.11675(15) 0.75278(18) 0.71202(15) 0.0298(3) Uani 1 1 d . . . . . H9 H -0.2034 0.7555 0.7206 0.036 Uiso 1 1 calc R U . . . C9 C -0.06895(17) 0.86859(17) 0.66250(14) 0.0293(3) Uani 1 1 d . . . . . H10 H -0.1230 0.9507 0.6365 0.035 Uiso 1 1 calc R U . . . C10 C 0.05686(18) 0.86477(16) 0.65099(15) 0.0301(3) Uani 1 1 d . . . . . H11 H 0.0892 0.9444 0.6163 0.036 Uiso 1 1 calc R U . . . C11 C 0.13632(15) 0.74529(15) 0.68985(15) 0.0243(3) Uani 1 1 d . . . . . H12 H 0.2230 0.7432 0.6832 0.029 Uiso 1 1 calc R U . . . C12 C 0.26162(13) 0.17431(13) 0.57737(12) 0.0180(3) Uani 1 1 d . . . . . H13 H 0.1941 0.1566 0.5411 0.022 Uiso 1 1 calc R U . . . H14 H 0.3239 0.0930 0.6130 0.022 Uiso 1 1 calc R U . . . N4 N 0.28188(11) 0.41024(11) 0.46813(10) 0.0165(2) Uani 1 1 d . . . . . C13 C 0.31967(13) 0.28304(14) 0.48364(12) 0.0171(3) Uani 1 1 d . . . . . C14 C 0.40817(13) 0.28257(14) 0.40328(13) 0.0188(3) Uani 1 1 d . . . . . H15 H 0.4501 0.2083 0.3940 0.023 Uiso 1 1 calc R U . . . N5 N 0.42513(11) 0.41099(12) 0.33793(11) 0.0182(2) Uani 1 1 d . . . . . C15 C 0.34858(12) 0.48606(14) 0.38010(12) 0.0168(3) Uani 1 1 d . . . . . C16 C 0.51876(14) 0.45150(16) 0.24674(14) 0.0244(3) Uani 1 1 d . . . . . H16 H 0.4792 0.4929 0.1673 0.037 Uiso 1 1 calc R U . . . H17 H 0.5795 0.3743 0.2555 0.037 Uiso 1 1 calc R U . . . H18 H 0.5604 0.5145 0.2563 0.037 Uiso 1 1 calc R U . . . C17 C 0.34725(12) 0.62617(14) 0.34413(13) 0.0178(3) Uani 1 1 d . . . . . C18 C 0.32677(14) 0.67027(15) 0.43202(14) 0.0226(3) Uani 1 1 d . . . . . H19 H 0.3128 0.6104 0.5120 0.027 Uiso 1 1 calc R U . . . C19 C 0.32685(16) 0.80089(16) 0.40295(15) 0.0272(3) Uani 1 1 d . . . . . H20 H 0.3123 0.8300 0.4631 0.033 Uiso 1 1 calc R U . . . C20 C 0.34806(15) 0.88986(15) 0.28658(16) 0.0270(3) Uani 1 1 d . . . . . H21 H 0.3491 0.9791 0.2674 0.032 Uiso 1 1 calc R U . . . C21 C 0.36755(14) 0.84711(15) 0.19915(14) 0.0242(3) Uani 1 1 d . . . . . H22 H 0.3817 0.9075 0.1194 0.029 Uiso 1 1 calc R U . . . C22 C 0.36659(13) 0.71662(15) 0.22695(13) 0.0207(3) Uani 1 1 d . . . . . H23 H 0.3792 0.6886 0.1659 0.025 Uiso 1 1 calc R U . . . C23 C 0.12908(13) 0.11980(13) 0.74758(12) 0.0172(3) Uani 1 1 d . . . . . H24 H 0.1773 0.0295 0.7831 0.021 Uiso 1 1 calc R U . . . H25 H 0.0624 0.1224 0.6967 0.021 Uiso 1 1 calc R U . . . C24 C 0.07200(13) 0.15001(14) 0.84632(12) 0.0173(3) Uani 1 1 d . . . . . C25 C -0.03483(14) 0.24329(15) 0.82483(13) 0.0208(3) Uani 1 1 d . . . . . H26 H -0.0720 0.2885 0.7472 0.025 Uiso 1 1 calc R U . . . C26 C -0.08723(15) 0.27047(16) 0.91641(15) 0.0258(3) Uani 1 1 d . . . . . H27 H -0.1605 0.3338 0.9015 0.031 Uiso 1 1 calc R U . . . C27 C -0.03277(16) 0.20538(16) 1.02972(14) 0.0275(3) Uani 1 1 d . . . . . H28 H -0.0677 0.2253 1.0920 0.033 Uiso 1 1 calc R U . . . C28 C 0.07253(16) 0.11140(16) 1.05198(14) 0.0260(3) Uani 1 1 d . . . . . H29 H 0.1097 0.0664 1.1297 0.031 Uiso 1 1 calc R U . . . C29 C 0.12387(14) 0.08280(15) 0.96092(13) 0.0210(3) Uani 1 1 d . . . . . H30 H 0.1951 0.0167 0.9770 0.025 Uiso 1 1 calc R U . . . Cl1 Cl 0.45191(3) -0.19850(3) 0.86494(3) 0.02117(8) Uani 1 1 d . . . . . O2 O 0.43640(14) -0.10571(12) 0.91310(12) 0.0385(3) Uani 1 1 d . . . . . O3 O 0.36925(14) -0.15314(14) 0.76471(13) 0.0433(3) Uani 1 1 d . . . . . O4 O 0.43043(15) -0.32370(13) 0.95548(12) 0.0415(3) Uani 1 1 d . . . . . O5 O 0.57624(12) -0.21233(15) 0.82506(13) 0.0384(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01300(10) 0.01442(11) 0.01447(10) -0.00688(8) -0.00087(7) 0.00019(7) O1 0.0221(5) 0.0158(5) 0.0302(5) -0.0118(4) -0.0104(4) 0.0010(4) N1 0.0147(5) 0.0140(5) 0.0156(5) -0.0076(4) 0.0009(4) -0.0018(4) C1 0.0143(6) 0.0148(6) 0.0185(6) -0.0071(5) -0.0014(5) 0.0003(5) N2 0.0143(5) 0.0155(5) 0.0162(5) -0.0075(4) -0.0012(4) -0.0005(4) C2 0.0124(6) 0.0149(6) 0.0164(6) -0.0055(5) -0.0001(5) -0.0021(5) C3 0.0175(6) 0.0154(6) 0.0174(6) -0.0054(5) -0.0021(5) -0.0031(5) N3 0.0192(6) 0.0176(6) 0.0149(5) -0.0078(4) 0.0004(4) -0.0041(4) C4 0.0143(6) 0.0162(6) 0.0156(6) -0.0074(5) 0.0013(5) -0.0034(5) C5 0.0348(9) 0.0296(8) 0.0199(7) -0.0153(6) -0.0018(6) -0.0033(7) C6 0.0184(6) 0.0189(7) 0.0153(6) -0.0098(5) 0.0002(5) -0.0004(5) C7 0.0196(7) 0.0250(8) 0.0272(7) -0.0111(6) 0.0035(6) -0.0032(6) C8 0.0211(7) 0.0373(9) 0.0295(8) -0.0171(7) -0.0010(6) 0.0051(6) C9 0.0367(9) 0.0250(8) 0.0228(7) -0.0132(6) -0.0059(6) 0.0117(7) C10 0.0409(9) 0.0177(7) 0.0303(8) -0.0103(6) -0.0015(7) -0.0023(7) C11 0.0231(7) 0.0210(7) 0.0302(8) -0.0121(6) 0.0006(6) -0.0048(6) C12 0.0207(7) 0.0151(6) 0.0188(6) -0.0089(5) 0.0041(5) -0.0026(5) N4 0.0165(5) 0.0146(5) 0.0173(5) -0.0068(4) 0.0024(4) -0.0019(4) C13 0.0170(6) 0.0165(6) 0.0182(6) -0.0085(5) 0.0012(5) -0.0020(5) C14 0.0178(6) 0.0183(7) 0.0216(6) -0.0105(5) 0.0025(5) -0.0022(5) N5 0.0160(5) 0.0199(6) 0.0193(5) -0.0098(5) 0.0043(4) -0.0035(4) C15 0.0146(6) 0.0190(7) 0.0172(6) -0.0087(5) 0.0009(5) -0.0023(5) C16 0.0207(7) 0.0253(7) 0.0273(7) -0.0121(6) 0.0112(6) -0.0067(6) C17 0.0137(6) 0.0168(6) 0.0209(6) -0.0071(5) 0.0007(5) -0.0019(5) C18 0.0240(7) 0.0209(7) 0.0222(7) -0.0088(6) 0.0035(5) -0.0053(6) C19 0.0291(8) 0.0229(8) 0.0323(8) -0.0151(6) 0.0050(6) -0.0050(6) C20 0.0215(7) 0.0171(7) 0.0377(9) -0.0085(6) 0.0013(6) -0.0024(6) C21 0.0174(7) 0.0199(7) 0.0263(7) -0.0027(6) 0.0007(5) -0.0026(5) C22 0.0149(6) 0.0223(7) 0.0213(6) -0.0070(5) 0.0001(5) -0.0018(5) C23 0.0182(6) 0.0146(6) 0.0189(6) -0.0075(5) 0.0027(5) -0.0040(5) C24 0.0182(6) 0.0166(6) 0.0183(6) -0.0079(5) 0.0040(5) -0.0069(5) C25 0.0208(7) 0.0205(7) 0.0204(6) -0.0084(5) 0.0028(5) -0.0045(5) C26 0.0256(7) 0.0230(7) 0.0297(8) -0.0137(6) 0.0075(6) -0.0037(6) C27 0.0362(9) 0.0280(8) 0.0243(7) -0.0157(6) 0.0113(6) -0.0126(7) C28 0.0334(8) 0.0280(8) 0.0179(6) -0.0089(6) 0.0028(6) -0.0129(7) C29 0.0201(7) 0.0204(7) 0.0207(6) -0.0066(5) 0.0013(5) -0.0067(5) Cl1 0.02453(17) 0.01579(16) 0.02153(16) -0.00763(13) -0.00391(13) 0.00003(13) O2 0.0575(9) 0.0245(6) 0.0375(7) -0.0200(5) -0.0043(6) 0.0018(6) O3 0.0431(8) 0.0381(7) 0.0464(8) -0.0195(6) -0.0265(6) 0.0097(6) O4 0.0645(10) 0.0256(6) 0.0322(7) -0.0078(5) 0.0077(6) -0.0190(6) O5 0.0277(6) 0.0475(8) 0.0402(7) -0.0212(6) 0.0036(5) -0.0035(6) 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' N N 0.0061 0.0033 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Fe1 O1 81.36(5) . 2_566 O1 Fe1 N2 142.82(5) . . O1 Fe1 N2 100.53(5) 2_566 . O1 Fe1 N4 109.61(5) . . O1 Fe1 N4 114.06(5) 2_566 . N2 Fe1 N4 103.44(5) . . O1 Fe1 N1 93.00(5) . . O1 Fe1 N1 169.40(4) 2_566 . N2 Fe1 N1 78.53(5) . . N4 Fe1 N1 76.25(5) . . Fe1 O1 Fe1 98.64(5) . 2_566 Fe1 O1 H1 132.3(16) . . Fe1 O1 H1 124.6(15) 2_566 . C12 N1 C1 110.60(11) . . C12 N1 C23 108.29(10) . . C1 N1 C23 111.74(10) . . C12 N1 Fe1 104.04(8) . . C1 N1 Fe1 104.64(8) . . C23 N1 Fe1 117.21(8) . . N1 C1 C2 109.49(11) . . N1 C1 H2 109.8 . . C2 C1 H2 109.8 . . N1 C1 H3 109.8 . . C2 C1 H3 109.8 . . H2 C1 H3 108.2 . . C4 N2 C2 106.70(11) . . C4 N2 Fe1 137.80(10) . . C2 N2 Fe1 114.30(9) . . C3 C2 N2 109.19(12) . . C3 C2 C1 131.90(13) . . N2 C2 C1 118.91(12) . . C2 C3 N3 106.17(12) . . C2 C3 H4 126.9 . . N3 C3 H4 126.9 . . C4 N3 C3 108.00(11) . . C4 N3 C5 126.21(12) . . C3 N3 C5 125.76(12) . . N2 C4 N3 109.94(12) . . N2 C4 C6 125.63(12) . . N3 C4 C6 124.39(12) . . N3 C5 H5 109.5 . . N3 C5 H6 109.5 . . H5 C5 H6 109.5 . . N3 C5 H7 109.5 . . H5 C5 H7 109.5 . . H6 C5 H7 109.5 . . C7 C6 C11 119.30(14) . . C7 C6 C4 119.84(13) . . C11 C6 C4 120.86(13) . . C6 C7 C8 120.15(15) . . C6 C7 H8 119.9 . . C8 C7 H8 119.9 . . C9 C8 C7 119.97(15) . . C9 C8 H9 120.0 . . C7 C8 H9 120.0 . . C10 C9 C8 120.09(15) . . C10 C9 H10 120.0 . . C8 C9 H10 120.0 . . C9 C10 C11 120.28(16) . . C9 C10 H11 119.9 . . C11 C10 H11 119.9 . . C10 C11 C6 120.19(15) . . C10 C11 H12 119.9 . . C6 C11 H12 119.9 . . N1 C12 C13 109.02(11) . . N1 C12 H13 109.9 . . C13 C12 H13 109.9 . . N1 C12 H14 109.9 . . C13 C12 H14 109.9 . . H13 C12 H14 108.3 . . C15 N4 C13 107.02(11) . . C15 N4 Fe1 139.15(10) . . C13 N4 Fe1 112.84(9) . . C14 C13 N4 108.98(12) . . C14 C13 C12 131.35(13) . . N4 C13 C12 119.66(12) . . C13 C14 N5 106.40(12) . . C13 C14 H15 126.8 . . N5 C14 H15 126.8 . . C15 N5 C14 108.21(11) . . C15 N5 C16 127.95(13) . . C14 N5 C16 123.64(12) . . N4 C15 N5 109.36(12) . . N4 C15 C17 124.65(12) . . N5 C15 C17 125.71(12) . . N5 C16 H16 109.5 . . N5 C16 H17 109.5 . . H16 C16 H17 109.5 . . N5 C16 H18 109.5 . . H16 C16 H18 109.5 . . H17 C16 H18 109.5 . . C22 C17 C18 118.71(13) . . C22 C17 C15 123.17(13) . . C18 C17 C15 118.12(13) . . C19 C18 C17 120.27(14) . . C19 C18 H19 119.9 . . C17 C18 H19 119.9 . . C18 C19 C20 120.69(15) . . C18 C19 H20 119.7 . . C20 C19 H20 119.7 . . C21 C20 C19 119.32(14) . . C21 C20 H21 120.3 . . C19 C20 H21 120.3 . . C20 C21 C22 120.53(14) . . C20 C21 H22 119.7 . . C22 C21 H22 119.7 . . C21 C22 C17 120.46(14) . . C21 C22 H23 119.8 . . C17 C22 H23 119.8 . . N1 C23 C24 113.32(11) . . N1 C23 H24 108.9 . . C24 C23 H24 108.9 . . N1 C23 H25 108.9 . . C24 C23 H25 108.9 . . H24 C23 H25 107.7 . . C29 C24 C25 119.17(13) . . C29 C24 C23 120.27(13) . . C25 C24 C23 120.55(13) . . C26 C25 C24 120.26(14) . . C26 C25 H26 119.9 . . C24 C25 H26 119.9 . . C27 C26 C25 120.09(15) . . C27 C26 H27 120.0 . . C25 C26 H27 120.0 . . C28 C27 C26 119.90(14) . . C28 C27 H28 120.0 . . C26 C27 H28 120.0 . . C27 C28 C29 120.02(15) . . C27 C28 H29 120.0 . . C29 C28 H29 120.0 . . C28 C29 C24 120.52(14) . . C28 C29 H30 119.7 . . C24 C29 H30 119.7 . . O2 Cl1 O4 109.80(8) . . O2 Cl1 O5 108.91(9) . . O4 Cl1 O5 108.85(9) . . O2 Cl1 O3 110.48(8) . . O4 Cl1 O3 110.32(9) . . O5 Cl1 O3 108.44(9) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 O1 1.9807(11) . Fe1 O1 2.0394(12) 2_566 Fe1 N2 2.0916(12) . Fe1 N4 2.1076(12) . Fe1 N1 2.2971(12) . O1 Fe1 2.0394(12) 2_566 O1 H1 0.784(15) . N1 C12 1.4790(17) . N1 C1 1.4881(18) . N1 C23 1.4963(17) . C1 C2 1.4955(19) . C1 H2 0.9900 . C1 H3 0.9900 . N2 C4 1.3275(17) . N2 C2 1.3813(18) . C2 C3 1.3532(19) . C3 N3 1.3798(18) . C3 H4 0.9500 . N3 C4 1.3489(18) . N3 C5 1.4561(18) . C4 C6 1.4812(19) . C5 H5 0.9800 . C5 H6 0.9800 . C5 H7 0.9800 . C6 C7 1.391(2) . C6 C11 1.394(2) . C7 C8 1.391(2) . C7 H8 0.9500 . C8 C9 1.386(3) . C8 H9 0.9500 . C9 C10 1.378(3) . C9 H10 0.9500 . C10 C11 1.386(2) . C10 H11 0.9500 . C11 H12 0.9500 . C12 C13 1.4956(19) . C12 H13 0.9900 . C12 H14 0.9900 . N4 C15 1.3368(17) . N4 C13 1.3798(18) . C13 C14 1.3585(19) . C14 N5 1.3770(19) . C14 H15 0.9500 . N5 C15 1.3549(18) . N5 C16 1.4612(18) . C15 C17 1.470(2) . C16 H16 0.9800 . C16 H17 0.9800 . C16 H18 0.9800 . C17 C22 1.398(2) . C17 C18 1.399(2) . C18 C19 1.385(2) . C18 H19 0.9500 . C19 C20 1.391(2) . C19 H20 0.9500 . C20 C21 1.382(2) . C20 H21 0.9500 . C21 C22 1.389(2) . C21 H22 0.9500 . C22 H23 0.9500 . C23 C24 1.5041(19) . C23 H24 0.9900 . C23 H25 0.9900 . C24 C29 1.389(2) . C24 C25 1.392(2) . C25 C26 1.388(2) . C25 H26 0.9500 . C26 C27 1.387(2) . C26 H27 0.9500 . C27 C28 1.383(3) . C27 H28 0.9500 . C28 C29 1.387(2) . C28 H29 0.9500 . C29 H30 0.9500 . Cl1 O2 1.4310(12) . Cl1 O4 1.4320(13) . Cl1 O5 1.4341(14) . Cl1 O3 1.4342(14) . 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C12 N1 C1 C2 150.63(11) . . . . C23 N1 C1 C2 -88.65(13) . . . . Fe1 N1 C1 C2 39.15(11) . . . . C4 N2 C2 C3 -0.38(15) . . . . Fe1 N2 C2 C3 -170.12(9) . . . . C4 N2 C2 C1 179.46(12) . . . . Fe1 N2 C2 C1 9.72(15) . . . . N1 C1 C2 C3 144.34(15) . . . . N1 C1 C2 N2 -35.46(16) . . . . N2 C2 C3 N3 0.16(15) . . . . C1 C2 C3 N3 -179.65(13) . . . . C2 C3 N3 C4 0.12(15) . . . . C2 C3 N3 C5 178.24(14) . . . . C2 N2 C4 N3 0.46(15) . . . . Fe1 N2 C4 N3 166.47(10) . . . . C2 N2 C4 C6 -177.31(12) . . . . Fe1 N2 C4 C6 -11.3(2) . . . . C3 N3 C4 N2 -0.37(15) . . . . C5 N3 C4 N2 -178.48(13) . . . . C3 N3 C4 C6 177.43(12) . . . . C5 N3 C4 C6 -0.7(2) . . . . N2 C4 C6 C7 78.68(18) . . . . N3 C4 C6 C7 -98.78(17) . . . . N2 C4 C6 C11 -100.58(17) . . . . N3 C4 C6 C11 81.97(18) . . . . C11 C6 C7 C8 -0.5(2) . . . . C4 C6 C7 C8 -179.77(14) . . . . C6 C7 C8 C9 1.2(2) . . . . C7 C8 C9 C10 -0.6(2) . . . . C8 C9 C10 C11 -0.6(2) . . . . C9 C10 C11 C6 1.3(2) . . . . C7 C6 C11 C10 -0.7(2) . . . . C4 C6 C11 C10 178.52(14) . . . . C1 N1 C12 C13 -70.51(14) . . . . C23 N1 C12 C13 166.73(11) . . . . Fe1 N1 C12 C13 41.35(12) . . . . C15 N4 C13 C14 -0.96(16) . . . . Fe1 N4 C13 C14 169.89(10) . . . . C15 N4 C13 C12 179.72(12) . . . . Fe1 N4 C13 C12 -9.42(16) . . . . N1 C12 C13 C14 156.42(15) . . . . N1 C12 C13 N4 -24.45(18) . . . . N4 C13 C14 N5 0.18(16) . . . . C12 C13 C14 N5 179.38(14) . . . . C13 C14 N5 C15 0.67(16) . . . . C13 C14 N5 C16 175.91(13) . . . . C13 N4 C15 N5 1.39(16) . . . . Fe1 N4 C15 N5 -165.68(11) . . . . C13 N4 C15 C17 -172.85(13) . . . . Fe1 N4 C15 C17 20.1(2) . . . . C14 N5 C15 N4 -1.30(16) . . . . C16 N5 C15 N4 -176.28(14) . . . . C14 N5 C15 C17 172.87(14) . . . . C16 N5 C15 C17 -2.1(2) . . . . N4 C15 C17 C22 -149.12(14) . . . . N5 C15 C17 C22 37.6(2) . . . . N4 C15 C17 C18 31.5(2) . . . . N5 C15 C17 C18 -141.80(15) . . . . C22 C17 C18 C19 -0.5(2) . . . . C15 C17 C18 C19 178.86(14) . . . . C17 C18 C19 C20 -0.5(2) . . . . C18 C19 C20 C21 0.9(2) . . . . C19 C20 C21 C22 -0.3(2) . . . . C20 C21 C22 C17 -0.7(2) . . . . C18 C17 C22 C21 1.1(2) . . . . C15 C17 C22 C21 -178.24(14) . . . . C12 N1 C23 C24 -179.68(12) . . . . C1 N1 C23 C24 58.26(15) . . . . Fe1 N1 C23 C24 -62.47(13) . . . . N1 C23 C24 C29 -97.62(15) . . . . N1 C23 C24 C25 83.85(16) . . . . C29 C24 C25 C26 1.3(2) . . . . C23 C24 C25 C26 179.83(13) . . . . C24 C25 C26 C27 0.5(2) . . . . C25 C26 C27 C28 -1.3(2) . . . . C26 C27 C28 C29 0.3(2) . . . . C27 C28 C29 C24 1.5(2) . . . . C25 C24 C29 C28 -2.3(2) . . . . C23 C24 C29 C28 179.19(13) . . . .