#------------------------------------------------------------------------------ #$Date: 2019-05-17 03:18:35 +0300 (Fri, 17 May 2019) $ #$Revision: 215222 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551066.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_1551066 loop_ _publ_author_name 'Gomes, Pedro T.' 'Cruz, Tiago Carpinteiro' 'Pereira, Laura C. J.' 'Waerenborgh, Jo\~ao Carlos' 'Veiros, Luis F.' _publ_section_title ; Hydroboration of terminal olefins with pinacolborane catalyzed by new 2-iminopyrrolyl iron(II) complexes ; _journal_name_full 'Catalysis Science & Technology' _journal_paper_doi 10.1039/C8CY02319K _journal_year 2019 _chemical_formula_moiety 'C39 H51 Fe N2' _chemical_formula_sum 'C39 H51 Fe N2' _chemical_formula_weight 603.66 _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 geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-04-08 deposited with the CCDC. 2019-05-16 downloaded from the CCDC. ; _cell_angle_alpha 103.90(2) _cell_angle_beta 93.89(3) _cell_angle_gamma 91.43(3) _cell_formula_units_Z 2 _cell_length_a 9.606(6) _cell_length_b 10.504(6) _cell_length_c 17.317(10) _cell_measurement_reflns_used 1420 _cell_measurement_temperature 150 _cell_measurement_theta_max 21.35 _cell_measurement_theta_min 2.58 _cell_volume 1690.7(17) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics enCIFer _computing_publication_material ORTEP _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 'ACTA 50' _diffrn_measured_fraction_theta_max 0.846 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0724 _diffrn_reflns_av_unetI/netI 0.1694 _diffrn_reflns_Laue_measured_fraction_full 0.864 _diffrn_reflns_Laue_measured_fraction_max 0.846 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 9187 _diffrn_reflns_point_group_measured_fraction_full 0.864 _diffrn_reflns_point_group_measured_fraction_max 0.846 _diffrn_reflns_theta_full 'ACTA 50' _diffrn_reflns_theta_max 25.911 _diffrn_reflns_theta_min 2.430 _exptl_absorpt_coefficient_mu 0.474 _exptl_absorpt_correction_type none _exptl_crystal_colour 'dark red' _exptl_crystal_density_diffrn 1.186 _exptl_crystal_description prism _exptl_crystal_F_000 650 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.443 _refine_diff_density_min -0.770 _refine_diff_density_rms 0.256 _refine_ls_extinction_coef 0.72(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 391 _refine_ls_number_reflns 5568 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.122 _refine_ls_R_factor_all 0.1857 _refine_ls_R_factor_gt 0.1314 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3289 _refine_ls_wR_factor_ref 0.3628 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3147 _reflns_number_total 5568 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8cy02319k2.cif _cod_data_source_block shelx _cod_original_cell_volume 1690.7(18) _cod_database_code 1551066 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL SIR2014 run in space group P -1 shelx.res created by SHELXL-2018/3 at 20:55:30 on 08-Apr-2019 CELL 0.71073 9.6063 10.5038 17.3175 103.903 93.895 91.435 ZERR 2.00 0.0064 0.0062 0.0102 0.021 0.028 0.025 LATT 1 SFAC C H N FE UNIT 78 102 4 2 MERG 2 OMIT 1 -1 4 OMIT 1 -1 5 OMIT -4 -4 2 OMIT 1 5 4 OMIT -5 -5 4 OMIT 3 5 0 OMIT -2 -1 8 OMIT -5 -5 1 OMIT 0 0 1 OMIT 0 1 0 OMIT -1 5 0 OMIT 0 -1 1 OMIT 0 -1 11 OMIT -2 -5 3 OMIT -1 5 1 OMIT 5 4 0 OMIT -3 4 0 OMIT -2 -1 2 OMIT 0 1 2 OMIT -2 -1 1 OMIT 0 5 3 OMIT 3 -1 5 OMIT 3 4 1 OMIT 2 5 1 OMIT 1 4 0 OMIT 0 4 8 OMIT 0 -4 6 FMAP 2 PLAN 100 ACTA BOND $H CONF L.S. 20 TEMP 23.00 WGHT 0.200000 EXTI 0.720206 FVAR 0.27392 FE1 4 0.095388 0.173898 0.283127 11.00000 0.04482 0.04197 = 0.04480 0.01793 0.01305 0.00785 N2 3 -0.094085 0.201180 0.320450 11.00000 0.04356 0.03727 = 0.04021 0.01627 0.01446 0.00922 N1 3 0.056493 0.330008 0.242198 11.00000 0.05559 0.03758 = 0.04662 0.01529 0.00849 0.00654 C2 1 -0.071052 0.377631 0.262045 11.00000 0.02996 0.04304 = 0.04570 0.01000 0.01210 0.00263 C9 1 0.509355 0.357661 0.093367 11.00000 0.06016 0.04460 = 0.04885 0.01729 -0.00138 0.00705 C1 1 0.250335 0.388035 0.163953 11.00000 0.05440 0.03893 = 0.03437 0.01559 0.00469 -0.00200 C34 1 0.111236 -0.018113 0.296274 11.00000 0.06457 0.03750 = 0.06344 0.02787 0.02421 0.01495 AFIX 43 H34 2 0.045181 -0.079991 0.303044 11.00000 -1.20000 AFIX 0 C4 1 0.026678 0.509908 0.195384 11.00000 0.06685 0.03852 = 0.04836 0.01248 0.00027 0.00842 AFIX 43 H4 2 0.040403 0.576857 0.169629 11.00000 -1.20000 AFIX 0 C6 1 -0.148365 0.304977 0.305547 11.00000 0.06172 0.03758 = 0.04413 0.01139 0.00876 -0.00335 AFIX 43 H6 2 -0.235119 0.331290 0.322704 11.00000 -1.20000 AFIX 0 C35 1 0.177595 0.077580 0.365286 11.00000 0.05982 0.04770 = 0.04418 0.01752 0.00753 0.01542 AFIX 43 H35 2 0.150609 0.077157 0.415795 11.00000 -1.20000 AFIX 0 C7 1 0.377926 0.458661 0.204122 11.00000 0.05122 0.04155 = 0.04306 0.01046 0.01054 0.00183 C5 1 0.118654 0.410920 0.200937 11.00000 0.03333 0.04338 = 0.03732 0.01595 0.00881 0.00614 C33 1 0.147240 -0.015734 0.221710 11.00000 0.07212 0.04104 = 0.05671 0.00617 -0.00372 0.02186 AFIX 43 H33 2 0.107299 -0.077554 0.177441 11.00000 -1.20000 AFIX 0 C26 1 -0.160583 0.173253 0.450735 11.00000 0.06335 0.04330 = 0.04426 0.01549 0.01302 -0.00243 C11 1 0.259960 0.304345 0.087802 11.00000 0.04697 0.03929 = 0.04805 0.01735 0.01109 0.00551 C8 1 0.501772 0.439616 0.166957 11.00000 0.05842 0.05419 = 0.04678 0.01190 0.00733 -0.00078 AFIX 43 H8 2 0.582756 0.484473 0.193244 11.00000 -1.20000 AFIX 0 C30 1 -0.260332 -0.034947 0.235375 11.00000 0.03712 0.04555 = 0.06305 0.01657 0.02466 0.00538 AFIX 13 H30 2 -0.183600 0.006717 0.214566 11.00000 -1.20000 AFIX 0 C37 1 0.313997 0.169750 0.277222 11.00000 0.03867 0.05223 = 0.07090 0.02427 0.01546 0.00358 AFIX 43 H37 2 0.381139 0.228539 0.267949 11.00000 -1.20000 AFIX 0 C22 1 -0.253276 0.015455 0.325773 11.00000 0.04932 0.03786 = 0.04490 0.00897 0.01336 0.01439 C21 1 -0.171535 0.128604 0.365607 11.00000 0.04855 0.04384 = 0.04602 0.01805 0.01234 -0.00130 C10 1 0.384705 0.288846 0.053944 11.00000 0.04986 0.05884 = 0.03304 0.00952 0.01649 0.00818 AFIX 43 H10 2 0.388386 0.231977 0.003927 11.00000 -1.20000 AFIX 0 C12 1 0.126425 0.237807 0.041323 11.00000 0.05500 0.05052 = 0.03889 0.01422 0.01211 0.00306 AFIX 13 H12 2 0.059865 0.227680 0.080103 11.00000 -1.20000 AFIX 0 C18 1 0.370595 0.555665 0.284615 11.00000 0.04742 0.06553 = 0.04451 0.00520 0.00904 -0.00467 AFIX 13 H18 2 0.291879 0.528072 0.310811 11.00000 -1.20000 AFIX 0 C15 1 0.646779 0.338113 0.055172 11.00000 0.06742 0.05386 = 0.05239 0.02008 0.01284 0.00521 AFIX 13 H15 2 0.711997 0.408586 0.085393 11.00000 -1.20000 AFIX 0 C23 1 -0.331331 -0.044753 0.372421 11.00000 0.05085 0.04495 = 0.06040 0.01804 0.01540 -0.00392 AFIX 43 H23 2 -0.388624 -0.117808 0.347574 11.00000 -1.20000 AFIX 0 C25 1 -0.247081 0.104583 0.491800 11.00000 0.09708 0.04407 = 0.04667 0.01737 0.01722 0.00897 AFIX 43 H25 2 -0.248104 0.133629 0.546890 11.00000 -1.20000 AFIX 0 C24 1 -0.327419 -0.000984 0.453515 11.00000 0.06090 0.04969 = 0.06594 0.02580 0.02863 0.00170 AFIX 43 H24 2 -0.381076 -0.044892 0.482503 11.00000 -1.20000 AFIX 0 C13 1 0.063353 0.328530 -0.007883 11.00000 0.07849 0.06470 = 0.05732 0.01447 -0.00318 0.02106 AFIX 137 H13A 2 0.131429 0.349577 -0.041492 11.00000 -1.50000 H13B 2 0.036231 0.407778 0.027360 11.00000 -1.50000 H13C 2 -0.017097 0.285046 -0.040330 11.00000 -1.50000 AFIX 0 C36 1 0.283009 0.172259 0.357878 11.00000 0.05639 0.04756 = 0.05001 0.02038 0.00870 0.01074 C14 1 0.147492 0.101697 -0.011513 11.00000 0.07795 0.05252 = 0.04955 0.00477 0.02096 -0.00476 AFIX 137 H14A 2 0.058480 0.056045 -0.027601 11.00000 -1.50000 H14B 2 0.204778 0.053080 0.017781 11.00000 -1.50000 H14C 2 0.192458 0.110420 -0.057927 11.00000 -1.50000 AFIX 0 C31 1 -0.399602 0.000217 0.198853 11.00000 0.07571 0.06365 = 0.04806 0.01563 0.00740 0.02584 AFIX 137 H31A 2 -0.475090 -0.042852 0.217573 11.00000 -1.50000 H31B 2 -0.402119 -0.027989 0.141758 11.00000 -1.50000 H31C 2 -0.408843 0.093522 0.214350 11.00000 -1.50000 AFIX 0 C19 1 0.345682 0.689013 0.273498 11.00000 0.06635 0.06861 = 0.06200 -0.00791 0.01628 -0.00300 AFIX 137 H19A 2 0.419310 0.715761 0.245249 11.00000 -1.50000 H19B 2 0.343763 0.749543 0.324657 11.00000 -1.50000 H19C 2 0.257836 0.688115 0.243385 11.00000 -1.50000 AFIX 0 C3 1 -0.090079 0.489412 0.235879 11.00000 0.06077 0.03691 = 0.04356 0.01107 -0.00114 0.00124 AFIX 43 H3 2 -0.166656 0.542228 0.243581 11.00000 -1.20000 AFIX 0 C27 1 -0.071929 0.292363 0.494671 11.00000 0.06389 0.04460 = 0.04657 0.00898 0.01845 -0.00845 AFIX 13 H27 2 -0.005575 0.312362 0.458227 11.00000 -1.20000 AFIX 0 C32 1 -0.246527 -0.185388 0.212513 11.00000 0.08035 0.04631 = 0.06245 0.01316 0.01743 0.00878 AFIX 137 H32A 2 -0.327656 -0.227340 0.226617 11.00000 -1.50000 H32B 2 -0.164776 -0.207806 0.240625 11.00000 -1.50000 H32C 2 -0.238572 -0.214471 0.156095 11.00000 -1.50000 AFIX 0 C20 1 0.504577 0.562871 0.340531 11.00000 0.05810 0.08126 = 0.04845 -0.00598 0.01116 -0.00285 AFIX 137 H20A 2 0.584215 0.580715 0.313579 11.00000 -1.50000 H20B 2 0.514504 0.480643 0.354926 11.00000 -1.50000 H20C 2 0.498203 0.631730 0.387805 11.00000 -1.50000 AFIX 0 C16 1 0.640707 0.346752 -0.035812 11.00000 0.08030 0.09553 = 0.10155 0.04826 0.02109 0.02421 AFIX 137 H16A 2 0.733795 0.347370 -0.052718 11.00000 -1.50000 H16B 2 0.597028 0.425863 -0.040861 11.00000 -1.50000 H16C 2 0.587646 0.272216 -0.068547 11.00000 -1.50000 AFIX 0 C29 1 0.013293 0.268541 0.569353 11.00000 0.07836 0.07735 = 0.05353 0.01164 0.00267 -0.00273 AFIX 137 H29A 2 -0.049486 0.257390 0.608284 11.00000 -1.50000 H29B 2 0.076294 0.342592 0.591812 11.00000 -1.50000 H29C 2 0.065583 0.190964 0.553980 11.00000 -1.50000 AFIX 0 C28 1 -0.160851 0.411478 0.519971 11.00000 0.10302 0.04567 = 0.07162 0.00821 0.02522 -0.00908 AFIX 137 H28A 2 -0.234914 0.389956 0.549776 11.00000 -1.50000 H28B 2 -0.199870 0.436172 0.473432 11.00000 -1.50000 H28C 2 -0.103719 0.483254 0.552624 11.00000 -1.50000 AFIX 0 C38 1 0.242731 0.078212 0.211989 11.00000 0.07147 0.06641 = 0.05567 0.02451 0.01200 0.02521 AFIX 43 H38 2 0.261185 0.081701 0.160493 11.00000 -1.20000 AFIX 0 C17 1 0.709698 0.212099 0.059446 11.00000 0.06258 0.07831 = 0.11623 0.04100 0.03670 0.02250 AFIX 137 H17A 2 0.723352 0.207941 0.114204 11.00000 -1.50000 H17B 2 0.798030 0.206553 0.036297 11.00000 -1.50000 H17C 2 0.648399 0.140314 0.030602 11.00000 -1.50000 AFIX 0 C39 1 0.348714 0.269660 0.429751 11.00000 0.08831 0.06201 = 0.07274 0.02255 -0.00891 -0.00456 AFIX 137 H39A 2 0.439928 0.242469 0.443344 11.00000 -1.50000 H39B 2 0.291737 0.274543 0.473733 11.00000 -1.50000 H39C 2 0.356589 0.354400 0.418244 11.00000 -1.50000 AFIX 0 HKLF 4 REM SIR2014 run in space group P -1 REM wR2 = 0.3628, GooF = S = 1.122, Restrained GooF = 1.122 for all data REM R1 = 0.1314 for 3147 Fo > 4sig(Fo) and 0.1857 for all 5568 data REM 391 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.443, deepest hole -0.770, 1-sigma level 0.256 Q1 1 0.1143 0.0868 0.2761 11.00000 0.05 1.44 Q2 1 0.0607 0.1577 0.2348 11.00000 0.05 1.24 Q3 1 0.0247 0.1591 0.3066 11.00000 0.05 1.19 Q4 1 0.1312 0.1774 0.3313 11.00000 0.05 1.05 Q5 1 0.1560 0.1589 0.2408 11.00000 0.05 1.03 Q6 1 0.0836 0.2667 0.2885 11.00000 0.05 1.00 Q7 1 0.2295 0.1142 0.2603 11.00000 0.05 0.92 Q8 1 0.0941 0.3625 0.2915 11.00000 0.05 0.87 Q9 1 0.0793 -0.0350 0.2656 11.00000 0.05 0.85 Q10 1 0.5997 0.3316 0.0110 11.00000 0.05 0.84 Q11 1 -0.0802 0.1789 0.2778 11.00000 0.05 0.81 Q12 1 0.0174 0.3948 0.2279 11.00000 0.05 0.80 Q13 1 -0.0353 0.2202 0.3021 11.00000 0.05 0.80 Q14 1 0.6734 0.4031 0.0348 11.00000 0.05 0.77 Q15 1 -0.1017 0.1361 0.3244 11.00000 0.05 0.75 Q16 1 0.1125 0.2131 -0.0075 11.00000 0.05 0.74 Q17 1 0.5422 0.4167 0.0369 11.00000 0.05 0.69 Q18 1 0.3281 0.4163 0.2041 11.00000 0.05 0.66 Q19 1 -0.0677 0.1849 0.4952 11.00000 0.05 0.64 Q20 1 0.3191 0.4385 0.1677 11.00000 0.05 0.63 Q21 1 0.4774 0.3369 0.0456 11.00000 0.05 0.63 Q22 1 0.4067 0.3679 0.1238 11.00000 0.05 0.63 Q23 1 -0.1191 0.2162 0.5018 11.00000 0.05 0.62 Q24 1 0.4179 0.5622 0.3005 11.00000 0.05 0.62 Q25 1 0.4403 0.3091 0.0942 11.00000 0.05 0.61 Q26 1 0.3753 0.4510 0.2276 11.00000 0.05 0.61 Q27 1 -0.4614 0.0653 0.4641 11.00000 0.05 0.60 Q28 1 -0.1421 0.0229 0.3041 11.00000 0.05 0.60 Q29 1 0.4868 0.4320 0.1230 11.00000 0.05 0.60 Q30 1 0.1766 0.2661 0.0831 11.00000 0.05 0.59 Q31 1 -0.0695 0.4253 0.1970 11.00000 0.05 0.59 Q32 1 -0.3428 0.0801 0.4404 11.00000 0.05 0.59 Q33 1 -0.0790 0.4398 0.2675 11.00000 0.05 0.59 Q34 1 0.1087 0.2610 0.2371 11.00000 0.05 0.59 Q35 1 0.5807 0.5480 0.2890 11.00000 0.05 0.58 Q36 1 0.4980 0.5394 0.2620 11.00000 0.05 0.58 Q37 1 0.2408 0.3644 0.1105 11.00000 0.05 0.58 Q38 1 -0.0147 0.2792 0.5436 11.00000 0.05 0.57 Q39 1 0.1124 0.3440 0.0519 11.00000 0.05 0.56 Q40 1 -0.2619 0.2558 0.4962 11.00000 0.05 0.55 Q41 1 0.3840 0.5923 0.2684 11.00000 0.05 0.55 Q42 1 -0.2315 0.3322 0.4970 11.00000 0.05 0.53 Q43 1 -0.2989 0.1940 0.4165 11.00000 0.05 0.51 Q44 1 0.0250 0.4204 0.1697 11.00000 0.05 0.51 Q45 1 -0.1943 0.2644 0.4485 11.00000 0.05 0.51 Q46 1 -0.2543 0.0754 0.4417 11.00000 0.05 0.50 Q47 1 0.5842 0.1599 -0.0518 11.00000 0.05 0.50 Q48 1 -0.2061 0.5449 0.2402 11.00000 0.05 0.49 Q49 1 0.0882 0.0056 0.3274 11.00000 0.05 0.49 Q50 1 -0.2447 0.1779 0.4849 11.00000 0.05 0.48 Q51 1 -0.3883 0.0445 0.2475 11.00000 0.05 0.48 Q52 1 0.0388 0.2844 0.0811 11.00000 0.05 0.48 Q53 1 -0.2918 -0.0444 0.1832 11.00000 0.05 0.47 Q54 1 -0.1551 0.2002 0.3456 11.00000 0.05 0.47 Q55 1 0.0568 0.2188 0.5500 11.00000 0.05 0.47 Q56 1 -0.4285 -0.0442 0.5173 11.00000 0.05 0.47 Q57 1 0.5403 0.4592 0.2083 11.00000 0.05 0.45 Q58 1 0.1956 0.1034 0.4029 11.00000 0.05 0.44 Q59 1 0.2762 0.0819 0.3424 11.00000 0.05 0.43 Q60 1 0.1956 0.4858 0.2062 11.00000 0.05 0.42 Q61 1 -0.2543 -0.0995 0.2279 11.00000 0.05 0.42 Q62 1 -0.3640 -0.0203 0.4602 11.00000 0.05 0.41 Q63 1 -0.3078 -0.0212 0.2506 11.00000 0.05 0.40 Q64 1 0.3659 0.7597 0.2915 11.00000 0.05 0.40 Q65 1 -0.0468 0.3474 0.4924 11.00000 0.05 0.40 Q66 1 0.1475 0.3658 0.1218 11.00000 0.05 0.40 Q67 1 0.9035 0.2203 0.0083 11.00000 0.05 0.39 Q68 1 0.5273 0.1990 0.4309 11.00000 0.05 0.39 Q69 1 0.4891 0.1751 0.4357 11.00000 0.05 0.39 Q70 1 -0.3998 0.0976 0.3917 11.00000 0.05 0.39 Q71 1 0.6017 0.4980 -0.0315 11.00000 0.05 0.39 Q72 1 -0.2853 0.0467 0.2304 11.00000 0.05 0.39 Q73 1 0.0534 0.2739 -0.0487 11.00000 0.05 0.39 Q74 1 -0.0047 0.1212 0.3771 11.00000 0.05 0.38 Q75 1 -0.3805 0.0614 0.3635 11.00000 0.05 0.38 Q76 1 0.0459 0.1801 0.4599 11.00000 0.05 0.38 Q77 1 -0.0563 0.4377 0.0119 11.00000 0.05 0.37 Q78 1 0.1029 0.3413 0.1111 11.00000 0.05 0.37 Q79 1 0.1770 0.0250 0.0009 11.00000 0.05 0.37 Q80 1 -0.0457 0.4045 0.0035 11.00000 0.05 0.37 Q81 1 -0.0176 0.1314 0.4505 11.00000 0.05 0.37 Q82 1 -0.2501 0.4468 0.2075 11.00000 0.05 0.36 Q83 1 -0.3440 0.0234 0.3503 11.00000 0.05 0.36 Q84 1 -0.0223 0.0939 0.3656 11.00000 0.05 0.36 Q85 1 0.4205 0.2127 0.4599 11.00000 0.05 0.36 Q86 1 0.2905 0.0522 0.2655 11.00000 0.05 0.36 Q87 1 -0.0508 0.1049 0.4294 11.00000 0.05 0.34 Q88 1 0.1098 0.4964 0.2249 11.00000 0.05 0.33 Q89 1 -0.1821 0.1064 0.5122 11.00000 0.05 0.32 Q90 1 -0.0450 -0.0207 0.2642 11.00000 0.05 0.32 Q91 1 -0.0797 0.3369 -0.0115 11.00000 0.05 0.32 Q92 1 -0.0014 0.2755 0.0160 11.00000 0.05 0.32 Q93 1 0.7713 0.3015 0.0288 11.00000 0.05 0.32 Q94 1 0.2567 0.1381 -0.0911 11.00000 0.05 0.32 Q95 1 0.8220 0.2856 -0.0431 11.00000 0.05 0.31 Q96 1 -0.0601 0.2859 -0.0294 11.00000 0.05 0.31 Q97 1 -0.5166 -0.0565 0.4513 11.00000 0.05 0.30 Q98 1 0.4009 0.1966 0.4060 11.00000 0.05 0.30 Q99 1 0.2566 0.1786 0.3893 11.00000 0.05 0.30 Q100 1 0.3051 0.0020 0.3025 11.00000 0.05 0.30 ; _shelx_res_checksum 92605 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 Fe1 Fe 0.09539(15) 0.17390(11) 0.28313(7) 0.0420(6) Uani 1 1 d . . N2 N -0.0941(9) 0.2012(6) 0.3204(4) 0.0385(18) Uani 1 1 d . . N1 N 0.0565(9) 0.3300(6) 0.2422(4) 0.045(2) Uani 1 1 d . . C2 C -0.0711(10) 0.3776(8) 0.2620(5) 0.039(2) Uani 1 1 d . . C9 C 0.5094(12) 0.3577(9) 0.0934(5) 0.050(3) Uani 1 1 d . . C1 C 0.2503(11) 0.3880(8) 0.1640(5) 0.041(2) Uani 1 1 d . . C34 C 0.1112(12) -0.0181(8) 0.2963(6) 0.051(3) Uani 1 1 d . . H34 H 0.045181 -0.079991 0.303044 0.062 Uiso 1 1 calc R U C4 C 0.0267(12) 0.5099(8) 0.1954(5) 0.051(3) Uani 1 1 d . . H4 H 0.040403 0.576857 0.169629 0.061 Uiso 1 1 calc R U C6 C -0.1484(12) 0.3050(8) 0.3055(5) 0.047(3) Uani 1 1 d . . H6 H -0.235119 0.331290 0.322704 0.057 Uiso 1 1 calc R U C35 C 0.1776(11) 0.0776(8) 0.3653(5) 0.049(2) Uani 1 1 d . . H35 H 0.150609 0.077157 0.415795 0.059 Uiso 1 1 calc R U C7 C 0.3779(11) 0.4587(8) 0.2041(5) 0.045(2) Uani 1 1 d . . C5 C 0.1187(10) 0.4109(8) 0.2009(4) 0.037(2) Uani 1 1 d . . C33 C 0.1472(13) -0.0157(9) 0.2217(6) 0.058(3) Uani 1 1 d . . H33 H 0.107299 -0.077554 0.177441 0.069 Uiso 1 1 calc R U C26 C -0.1606(12) 0.1733(8) 0.4507(5) 0.049(3) Uani 1 1 d . . C11 C 0.2600(11) 0.3043(8) 0.0878(5) 0.043(2) Uani 1 1 d . . C8 C 0.5018(12) 0.4396(9) 0.1670(5) 0.053(3) Uani 1 1 d . . H8 H 0.582756 0.484473 0.193244 0.064 Uiso 1 1 calc R U C30 C -0.2603(11) -0.0349(8) 0.2354(5) 0.047(2) Uani 1 1 d . . H30 H -0.183600 0.006717 0.214566 0.056 Uiso 1 1 calc R U C37 C 0.3140(11) 0.1697(9) 0.2772(6) 0.052(2) Uani 1 1 d . . H37 H 0.381139 0.228539 0.267949 0.062 Uiso 1 1 calc R U C22 C -0.2533(11) 0.0155(8) 0.3258(5) 0.044(2) Uani 1 1 d . . C21 C -0.1715(11) 0.1286(8) 0.3656(5) 0.045(2) Uani 1 1 d . . C10 C 0.3847(11) 0.2888(9) 0.0539(5) 0.047(2) Uani 1 1 d . . H10 H 0.388386 0.231977 0.003927 0.056 Uiso 1 1 calc R U C12 C 0.1264(11) 0.2378(8) 0.0413(5) 0.047(2) Uani 1 1 d . . H12 H 0.059865 0.227680 0.080103 0.057 Uiso 1 1 calc R U C18 C 0.3706(12) 0.5557(10) 0.2846(5) 0.054(3) Uani 1 1 d . . H18 H 0.291879 0.528072 0.310811 0.064 Uiso 1 1 calc R U C15 C 0.6468(13) 0.3381(9) 0.0552(6) 0.056(3) Uani 1 1 d . . H15 H 0.711997 0.408586 0.085393 0.067 Uiso 1 1 calc R U C23 C -0.3313(12) -0.0448(9) 0.3724(6) 0.051(3) Uani 1 1 d . . H23 H -0.388624 -0.117808 0.347574 0.061 Uiso 1 1 calc R U C25 C -0.2471(14) 0.1046(9) 0.4918(6) 0.061(3) Uani 1 1 d . . H25 H -0.248104 0.133629 0.546890 0.073 Uiso 1 1 calc R U C24 C -0.3274(12) -0.0010(9) 0.4535(6) 0.056(3) Uani 1 1 d . . H24 H -0.381076 -0.044892 0.482503 0.067 Uiso 1 1 calc R U C13 C 0.0634(14) 0.3285(10) -0.0079(6) 0.067(3) Uani 1 1 d . . H13A H 0.131429 0.349577 -0.041492 0.100 Uiso 1 1 calc R U H13B H 0.036231 0.407778 0.027360 0.100 Uiso 1 1 calc R U H13C H -0.017097 0.285046 -0.040330 0.100 Uiso 1 1 calc R U C36 C 0.2830(12) 0.1723(9) 0.3579(5) 0.049(3) Uani 1 1 d . . C14 C 0.1475(13) 0.1017(9) -0.0115(6) 0.061(3) Uani 1 1 d . . H14A H 0.058480 0.056045 -0.027601 0.091 Uiso 1 1 calc R U H14B H 0.204778 0.053080 0.017781 0.091 Uiso 1 1 calc R U H14C H 0.192458 0.110420 -0.057927 0.091 Uiso 1 1 calc R U C31 C -0.3996(13) 0.0002(10) 0.1989(6) 0.062(3) Uani 1 1 d . . H31A H -0.475090 -0.042852 0.217573 0.092 Uiso 1 1 calc R U H31B H -0.402119 -0.027989 0.141758 0.092 Uiso 1 1 calc R U H31C H -0.408843 0.093522 0.214350 0.092 Uiso 1 1 calc R U C19 C 0.3457(14) 0.6890(11) 0.2735(6) 0.069(3) Uani 1 1 d . . H19A H 0.419310 0.715761 0.245249 0.104 Uiso 1 1 calc R U H19B H 0.343763 0.749543 0.324657 0.104 Uiso 1 1 calc R U H19C H 0.257836 0.688115 0.243385 0.104 Uiso 1 1 calc R U C3 C -0.0901(12) 0.4894(8) 0.2359(5) 0.047(3) Uani 1 1 d . . H3 H -0.166656 0.542228 0.243581 0.057 Uiso 1 1 calc R U C27 C -0.0719(12) 0.2924(8) 0.4947(5) 0.052(3) Uani 1 1 d . . H27 H -0.005575 0.312362 0.458227 0.062 Uiso 1 1 calc R U C32 C -0.2465(14) -0.1854(9) 0.2125(6) 0.062(3) Uani 1 1 d . . H32A H -0.327656 -0.227340 0.226617 0.094 Uiso 1 1 calc R U H32B H -0.164776 -0.207806 0.240625 0.094 Uiso 1 1 calc R U H32C H -0.238572 -0.214471 0.156095 0.094 Uiso 1 1 calc R U C20 C 0.5046(13) 0.5629(11) 0.3405(6) 0.066(3) Uani 1 1 d . . H20A H 0.584215 0.580715 0.313579 0.099 Uiso 1 1 calc R U H20B H 0.514504 0.480643 0.354926 0.099 Uiso 1 1 calc R U H20C H 0.498203 0.631730 0.387805 0.099 Uiso 1 1 calc R U C16 C 0.6407(16) 0.3468(13) -0.0358(8) 0.087(4) Uani 1 1 d . . H16A H 0.733795 0.347370 -0.052718 0.131 Uiso 1 1 calc R U H16B H 0.597028 0.425863 -0.040861 0.131 Uiso 1 1 calc R U H16C H 0.587646 0.272216 -0.068547 0.131 Uiso 1 1 calc R U C29 C 0.0133(14) 0.2685(11) 0.5694(6) 0.071(3) Uani 1 1 d . . H29A H -0.049486 0.257390 0.608284 0.106 Uiso 1 1 calc R U H29B H 0.076294 0.342592 0.591812 0.106 Uiso 1 1 calc R U H29C H 0.065583 0.190964 0.553980 0.106 Uiso 1 1 calc R U C28 C -0.1609(15) 0.4115(10) 0.5200(7) 0.074(4) Uani 1 1 d . . H28A H -0.234914 0.389956 0.549776 0.111 Uiso 1 1 calc R U H28B H -0.199870 0.436172 0.473432 0.111 Uiso 1 1 calc R U H28C H -0.103719 0.483254 0.552624 0.111 Uiso 1 1 calc R U C38 C 0.2427(13) 0.0782(10) 0.2120(6) 0.062(3) Uani 1 1 d . . H38 H 0.261185 0.081701 0.160493 0.075 Uiso 1 1 calc R U C17 C 0.7097(15) 0.2121(12) 0.0594(8) 0.081(4) Uani 1 1 d . . H17A H 0.723352 0.207941 0.114204 0.121 Uiso 1 1 calc R U H17B H 0.798030 0.206553 0.036297 0.121 Uiso 1 1 calc R U H17C H 0.648399 0.140314 0.030602 0.121 Uiso 1 1 calc R U C39 C 0.3487(15) 0.2697(11) 0.4298(7) 0.074(4) Uani 1 1 d . . H39A H 0.439928 0.242469 0.443344 0.111 Uiso 1 1 calc R U H39B H 0.291737 0.274543 0.473733 0.111 Uiso 1 1 calc R U H39C H 0.356589 0.354400 0.418244 0.111 Uiso 1 1 calc R U 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 0.0448(11) 0.0420(8) 0.0448(9) 0.0179(5) 0.0130(6) 0.0078(6) N2 0.044(5) 0.037(3) 0.040(4) 0.016(3) 0.014(3) 0.009(3) N1 0.056(6) 0.038(4) 0.047(4) 0.015(3) 0.008(4) 0.007(4) C2 0.030(6) 0.043(4) 0.046(5) 0.010(4) 0.012(4) 0.003(4) C9 0.060(8) 0.045(5) 0.049(5) 0.017(4) -0.001(5) 0.007(4) C1 0.054(7) 0.039(4) 0.034(4) 0.016(3) 0.005(4) -0.002(4) C34 0.065(8) 0.037(4) 0.063(6) 0.028(4) 0.024(5) 0.015(4) C4 0.067(8) 0.039(4) 0.048(5) 0.012(4) 0.000(5) 0.008(4) C6 0.062(8) 0.038(4) 0.044(5) 0.011(4) 0.009(5) -0.003(4) C35 0.060(8) 0.048(5) 0.044(5) 0.018(4) 0.008(5) 0.015(5) C7 0.051(7) 0.042(5) 0.043(5) 0.010(4) 0.011(4) 0.002(4) C5 0.033(6) 0.043(4) 0.037(4) 0.016(3) 0.009(4) 0.006(4) C33 0.072(9) 0.041(5) 0.057(6) 0.006(4) -0.004(6) 0.022(5) C26 0.063(8) 0.043(5) 0.044(5) 0.015(4) 0.013(5) -0.002(4) C11 0.047(7) 0.039(4) 0.048(5) 0.017(4) 0.011(4) 0.006(4) C8 0.058(8) 0.054(5) 0.047(5) 0.012(4) 0.007(5) -0.001(5) C30 0.037(6) 0.046(5) 0.063(6) 0.017(4) 0.025(5) 0.005(4) C37 0.039(7) 0.052(5) 0.071(6) 0.024(5) 0.015(5) 0.004(4) C22 0.049(7) 0.038(4) 0.045(5) 0.009(3) 0.013(4) 0.014(4) C21 0.049(7) 0.044(5) 0.046(5) 0.018(4) 0.012(4) -0.001(4) C10 0.050(7) 0.059(5) 0.033(4) 0.010(4) 0.016(4) 0.008(5) C12 0.055(7) 0.051(5) 0.039(4) 0.014(4) 0.012(4) 0.003(4) C18 0.047(7) 0.066(6) 0.045(5) 0.005(4) 0.009(5) -0.005(5) C15 0.067(9) 0.054(5) 0.052(5) 0.020(4) 0.013(5) 0.005(5) C23 0.051(8) 0.045(5) 0.060(6) 0.018(4) 0.015(5) -0.004(4) C25 0.097(10) 0.044(5) 0.047(5) 0.017(4) 0.017(6) 0.009(5) C24 0.061(8) 0.050(5) 0.066(6) 0.026(5) 0.029(5) 0.002(5) C13 0.078(10) 0.065(6) 0.057(6) 0.014(5) -0.003(6) 0.021(6) C36 0.056(8) 0.048(5) 0.050(5) 0.020(4) 0.009(5) 0.011(5) C14 0.078(9) 0.053(5) 0.050(5) 0.005(4) 0.021(5) -0.005(5) C31 0.076(9) 0.064(6) 0.048(5) 0.016(4) 0.007(5) 0.026(5) C19 0.066(10) 0.069(7) 0.062(6) -0.008(5) 0.016(6) -0.003(6) C3 0.061(8) 0.037(4) 0.044(5) 0.011(4) -0.001(5) 0.001(4) C27 0.064(8) 0.045(5) 0.047(5) 0.009(4) 0.018(5) -0.008(5) C32 0.080(9) 0.046(5) 0.062(6) 0.013(4) 0.017(6) 0.009(5) C20 0.058(9) 0.081(7) 0.048(6) -0.006(5) 0.011(5) -0.003(6) C16 0.080(12) 0.096(9) 0.102(9) 0.048(7) 0.021(8) 0.024(8) C29 0.078(10) 0.077(7) 0.054(6) 0.012(5) 0.003(6) -0.003(6) C28 0.103(12) 0.046(6) 0.072(7) 0.008(5) 0.025(7) -0.009(6) C38 0.071(9) 0.066(7) 0.056(6) 0.025(5) 0.012(6) 0.025(6) C17 0.063(10) 0.078(8) 0.116(10) 0.041(7) 0.037(8) 0.023(6) C39 0.088(11) 0.062(6) 0.073(7) 0.023(5) -0.009(7) -0.005(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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1 Fe1 N2 82.7(3) N1 Fe1 C38 104.6(4) N2 Fe1 C38 154.9(4) N1 Fe1 C35 154.4(3) N2 Fe1 C35 99.3(4) C38 Fe1 C35 84.4(4) N1 Fe1 C34 164.4(3) N2 Fe1 C34 96.7(4) C38 Fe1 C34 69.8(4) C35 Fe1 C34 41.2(4) N1 Fe1 C33 129.8(3) N2 Fe1 C33 119.1(4) C38 Fe1 C33 38.6(4) C35 Fe1 C33 71.5(4) C34 Fe1 C33 37.9(4) N1 Fe1 C37 100.2(4) N2 Fe1 C37 163.9(3) C38 Fe1 C37 39.7(4) C35 Fe1 C37 71.2(4) C34 Fe1 C37 84.6(4) C33 Fe1 C37 71.1(4) N1 Fe1 C36 119.5(3) N2 Fe1 C36 125.5(3) C38 Fe1 C36 72.2(4) C35 Fe1 C36 39.8(4) C34 Fe1 C36 73.4(4) C33 Fe1 C36 85.6(4) C37 Fe1 C36 39.6(4) C6 N2 C21 117.9(9) C6 N2 Fe1 112.7(7) C21 N2 Fe1 129.2(6) C2 N1 C5 108.2(7) C2 N1 Fe1 111.5(6) C5 N1 Fe1 140.3(7) C3 C2 N1 109.3(8) C3 C2 C6 135.6(10) N1 C2 C6 115.1(8) C8 C9 C10 118.2(10) C8 C9 C15 121.0(9) C10 C9 C15 120.8(8) C11 C1 C5 122.7(8) C11 C1 C7 117.3(9) C5 C1 C7 119.9(7) C33 C34 C35 119.3(10) C33 C34 Fe1 71.8(5) C35 C34 Fe1 68.3(5) C33 C34 H34 120.4 C35 C34 H34 120.4 Fe1 C34 H34 132.4 C5 C4 C3 107.2(8) C5 C4 H4 126.4 C3 C4 H4 126.4 N2 C6 C2 117.9(10) N2 C6 H6 121.1 C2 C6 H6 121.1 C36 C35 C34 122.3(8) C36 C35 Fe1 73.4(5) C34 C35 Fe1 70.5(5) C36 C35 H35 118.9 C34 C35 H35 118.9 Fe1 C35 H35 129.9 C8 C7 C1 119.4(8) C8 C7 C18 121.6(9) C1 C7 C18 119.0(9) N1 C5 C4 107.7(9) N1 C5 C1 125.2(8) C4 C5 C1 126.8(8) C34 C33 C38 120.0(9) C34 C33 Fe1 70.3(5) C38 C33 Fe1 68.8(6) C34 C33 H33 120.0 C38 C33 H33 120.0 Fe1 C33 H33 134.4 C25 C26 C21 115.9(8) C25 C26 C27 121.2(8) C21 C26 C27 122.7(8) C10 C11 C1 121.0(9) C10 C11 C12 120.3(8) C1 C11 C12 118.6(9) C9 C8 C7 122.5(10) C9 C8 H8 118.7 C7 C8 H8 118.7 C22 C30 C31 109.6(8) C22 C30 C32 110.2(7) C31 C30 C32 109.7(8) C22 C30 H30 109.1 C31 C30 H30 109.1 C32 C30 H30 109.1 C38 C37 C36 120.4(9) C38 C37 Fe1 68.2(7) C36 C37 Fe1 71.7(6) C38 C37 H37 119.8 C36 C37 H37 119.8 Fe1 C37 H37 133.6 C23 C22 C21 116.8(8) C23 C22 C30 121.5(8) C21 C22 C30 121.7(8) C22 C21 C26 121.7(8) C22 C21 N2 120.0(7) C26 C21 N2 118.3(7) C11 C10 C9 121.6(8) C11 C10 H10 119.2 C9 C10 H10 119.2 C11 C12 C14 113.7(9) C11 C12 C13 108.7(8) C14 C12 C13 111.0(8) C11 C12 H12 107.7 C14 C12 H12 107.7 C13 C12 H12 107.7 C19 C18 C7 110.3(8) C19 C18 C20 108.4(9) C7 C18 C20 113.1(9) C19 C18 H18 108.3 C7 C18 H18 108.3 C20 C18 H18 108.3 C17 C15 C9 113.1(9) C17 C15 C16 107.5(10) C9 C15 C16 114.9(9) C17 C15 H15 107.0 C9 C15 H15 107.0 C16 C15 H15 107.0 C24 C23 C22 122.6(9) C24 C23 H23 118.7 C22 C23 H23 118.7 C24 C25 C26 121.9(9) C24 C25 H25 119.0 C26 C25 H25 119.0 C25 C24 C23 120.8(9) C25 C24 H24 119.6 C23 C24 H24 119.6 C12 C13 H13A 109.5 C12 C13 H13B 109.5 H13A C13 H13B 109.5 C12 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C35 C36 C37 115.1(8) C35 C36 C39 121.1(9) C37 C36 C39 123.7(10) C35 C36 Fe1 66.8(5) C37 C36 Fe1 68.8(6) C39 C36 Fe1 132.2(8) C12 C14 H14A 109.5 C12 C14 H14B 109.5 H14A C14 H14B 109.5 C12 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C30 C31 H31A 109.5 C30 C31 H31B 109.5 H31A C31 H31B 109.5 C30 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C18 C19 H19A 109.5 C18 C19 H19B 109.5 H19A C19 H19B 109.5 C18 C19 H19C 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C2 C3 C4 107.6(9) C2 C3 H3 126.2 C4 C3 H3 126.2 C26 C27 C28 111.2(10) C26 C27 C29 112.2(8) C28 C27 C29 109.4(8) C26 C27 H27 108.0 C28 C27 H27 108.0 C29 C27 H27 108.0 C30 C32 H32A 109.5 C30 C32 H32B 109.5 H32A C32 H32B 109.5 C30 C32 H32C 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C18 C20 H20A 109.5 C18 C20 H20B 109.5 H20A C20 H20B 109.5 C18 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C15 C16 H16A 109.5 C15 C16 H16B 109.5 H16A C16 H16B 109.5 C15 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C27 C29 H29A 109.5 C27 C29 H29B 109.5 H29A C29 H29B 109.5 C27 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C27 C28 H28A 109.5 C27 C28 H28B 109.5 H28A C28 H28B 109.5 C27 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C33 C38 C37 122.7(10) C33 C38 Fe1 72.7(7) C37 C38 Fe1 72.1(6) C33 C38 H38 118.6 C37 C38 H38 118.6 Fe1 C38 H38 129.2 C15 C17 H17A 109.5 C15 C17 H17B 109.5 H17A C17 H17B 109.5 C15 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C36 C39 H39A 109.5 C36 C39 H39B 109.5 H39A C39 H39B 109.5 C36 C39 H39C 109.5 H39A C39 H39C 109.5 H39B C39 H39C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 N1 1.971(7) Fe1 N2 1.977(8) Fe1 C38 2.060(11) Fe1 C35 2.062(8) Fe1 C34 2.091(8) Fe1 C33 2.110(9) Fe1 C37 2.110(11) Fe1 C36 2.149(10) N2 C6 1.293(11) N2 C21 1.443(11) N1 C2 1.369(12) N1 C5 1.383(11) C2 C3 1.368(12) C2 C6 1.423(12) C9 C8 1.363(13) C9 C10 1.425(14) C9 C15 1.513(15) C1 C11 1.409(12) C1 C5 1.456(13) C1 C7 1.458(14) C34 C33 1.365(14) C34 C35 1.460(14) C34 H34 0.9300 C4 C5 1.398(12) C4 C3 1.401(15) C4 H4 0.9300 C6 H6 0.9300 C35 C36 1.435(14) C35 H35 0.9300 C7 C8 1.387(14) C7 C18 1.523(12) C33 C38 1.378(16) C33 H33 0.9300 C26 C25 1.419(14) C26 C21 1.431(12) C26 C27 1.507(13) C11 C10 1.366(13) C11 C12 1.525(14) C8 H8 0.9300 C30 C22 1.524(12) C30 C31 1.532(14) C30 C32 1.545(12) C30 H30 0.9800 C37 C38 1.418(15) C37 C36 1.442(13) C37 H37 0.9300 C22 C23 1.385(13) C22 C21 1.411(13) C10 H10 0.9300 C12 C14 1.527(13) C12 C13 1.533(13) C12 H12 0.9800 C18 C19 1.482(15) C18 C20 1.546(15) C18 H18 0.9800 C15 C17 1.485(14) C15 C16 1.597(15) C15 H15 0.9800 C23 C24 1.366(13) C23 H23 0.9300 C25 C24 1.341(15) C25 H25 0.9300 C24 H24 0.9300 C13 H13A 0.9600 C13 H13B 0.9600 C13 H13C 0.9600 C36 C39 1.498(14) C14 H14A 0.9600 C14 H14B 0.9600 C14 H14C 0.9600 C31 H31A 0.9600 C31 H31B 0.9600 C31 H31C 0.9600 C19 H19A 0.9600 C19 H19B 0.9600 C19 H19C 0.9600 C3 H3 0.9300 C27 C28 1.526(15) C27 C29 1.558(14) C27 H27 0.9800 C32 H32A 0.9600 C32 H32B 0.9600 C32 H32C 0.9600 C20 H20A 0.9600 C20 H20B 0.9600 C20 H20C 0.9600 C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9600 C29 H29A 0.9600 C29 H29B 0.9600 C29 H29C 0.9600 C28 H28A 0.9600 C28 H28B 0.9600 C28 H28C 0.9600 C38 H38 0.9300 C17 H17A 0.9600 C17 H17B 0.9600 C17 H17C 0.9600 C39 H39A 0.9600 C39 H39B 0.9600 C39 H39C 0.9600 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 C5 N1 C2 C3 -1.5(9) Fe1 N1 C2 C3 177.0(6) C5 N1 C2 C6 -179.6(7) Fe1 N1 C2 C6 -1.2(9) C21 N2 C6 C2 179.1(7) Fe1 N2 C6 C2 3.5(10) C3 C2 C6 N2 -179.1(9) N1 C2 C6 N2 -1.6(11) C33 C34 C35 C36 -1.9(14) Fe1 C34 C35 C36 -54.4(8) C33 C34 C35 Fe1 52.5(8) C11 C1 C7 C8 -0.9(12) C5 C1 C7 C8 -177.7(7) C11 C1 C7 C18 176.8(7) C5 C1 C7 C18 0.0(12) C2 N1 C5 C4 -0.1(9) Fe1 N1 C5 C4 -177.8(7) C2 N1 C5 C1 -174.9(7) Fe1 N1 C5 C1 7.4(14) C3 C4 C5 N1 1.6(9) C3 C4 C5 C1 176.2(8) C11 C1 C5 N1 82.7(10) C7 C1 C5 N1 -100.7(10) C11 C1 C5 C4 -91.0(11) C7 C1 C5 C4 85.6(11) C35 C34 C33 C38 -1.5(15) Fe1 C34 C33 C38 49.4(9) C35 C34 C33 Fe1 -50.9(8) C5 C1 C11 C10 177.7(7) C7 C1 C11 C10 1.1(12) C5 C1 C11 C12 1.6(11) C7 C1 C11 C12 -175.0(7) C10 C9 C8 C7 -0.4(13) C15 C9 C8 C7 -179.2(8) C1 C7 C8 C9 0.6(13) C18 C7 C8 C9 -177.0(8) C31 C30 C22 C23 73.4(11) C32 C30 C22 C23 -47.5(13) C31 C30 C22 C21 -104.0(10) C32 C30 C22 C21 135.1(10) C23 C22 C21 C26 4.9(14) C30 C22 C21 C26 -177.6(9) C23 C22 C21 N2 -176.2(9) C30 C22 C21 N2 1.2(14) C25 C26 C21 C22 -5.9(15) C27 C26 C21 C22 178.9(9) C25 C26 C21 N2 175.3(10) C27 C26 C21 N2 0.0(15) C6 N2 C21 C22 98.5(10) Fe1 N2 C21 C22 -86.7(10) C6 N2 C21 C26 -82.6(11) Fe1 N2 C21 C26 92.1(10) C1 C11 C10 C9 -0.9(13) C12 C11 C10 C9 175.1(8) C8 C9 C10 C11 0.6(13) C15 C9 C10 C11 179.4(8) C10 C11 C12 C14 36.7(11) C1 C11 C12 C14 -147.2(8) C10 C11 C12 C13 -87.6(10) C1 C11 C12 C13 88.6(9) C8 C7 C18 C19 86.4(12) C1 C7 C18 C19 -91.2(11) C8 C7 C18 C20 -35.2(13) C1 C7 C18 C20 147.2(9) C8 C9 C15 C17 102.9(12) C10 C9 C15 C17 -75.8(12) C8 C9 C15 C16 -133.1(10) C10 C9 C15 C16 48.1(12) C21 C22 C23 C24 -2.1(16) C30 C22 C23 C24 -179.6(9) C21 C26 C25 C24 4.1(16) C27 C26 C25 C24 179.5(10) C26 C25 C24 C23 -1.6(17) C22 C23 C24 C25 0.5(17) C34 C35 C36 C37 2.6(14) Fe1 C35 C36 C37 -50.5(8) C34 C35 C36 C39 179.7(9) Fe1 C35 C36 C39 126.6(10) C34 C35 C36 Fe1 53.1(8) C38 C37 C36 C35 -0.1(14) Fe1 C37 C36 C35 49.5(8) C38 C37 C36 C39 -177.1(10) Fe1 C37 C36 C39 -127.4(10) C38 C37 C36 Fe1 -49.7(8) N1 C2 C3 C4 2.5(10) C6 C2 C3 C4 -179.9(9) C5 C4 C3 C2 -2.5(10) C25 C26 C27 C28 -74.5(12) C21 C26 C27 C28 100.5(11) C25 C26 C27 C29 48.4(14) C21 C26 C27 C29 -136.6(10) C34 C33 C38 C37 4.2(16) Fe1 C33 C38 C37 54.2(9) C34 C33 C38 Fe1 -50.1(9) C36 C37 C38 C33 -3.3(16) Fe1 C37 C38 C33 -54.5(10) C36 C37 C38 Fe1 51.2(9)