Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _publ_contact_author_email PAUL.BEER@CHEM.OX.AC.UK _publ_contact_author_name 'Prof Paul Beer' _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_address ; Inorganic Chemistry Laboratory University of Oxford South Parks Road Oxford Oxfordshire OX1 3QR UNITED KINGDOM ; _publ_section_title ; Anion Binding by Calix[4]arene Ferrocene Ureas ; loop_ _publ_author_name 'Paul Beer' 'Andrew R Cowley' 'Andrew J Evans' 'Susan E Matthews' data_Receptor_7 _database_code_CSD 216792 _audit_creation_date 01-28-09 _audit_creation_method CRYSTALS_ver_12-03-99 # arc142 # Check this file using the IUCr facility at: # http://www/iucr.ac.uk/iucr-top/journals/acta/c/services/checkcif.html #========================================================================== # Diffractometer details #========================================================================== _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #========================================================================== # General computing #========================================================================== _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref #************************************************************************** _cell_length_a 14.1072(1) _cell_angle_alpha 70.9519(4) _cell_length_b 17.4974(1) _cell_angle_beta 82.2956(4) _cell_length_c 20.8413(2) _cell_angle_gamma 68.8153(4) _cell_volume 4533.4 _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'Fe ' 0.3010 0.8450 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C90 H98 Cl9 Fe4 N4 O11 ' _chemical_formula_moiety ' C90 H98 Cl9 Fe4 N4 O11 ' _chemical_compound_source ; ? ; _chemical_formula_weight 1954.26 _cell_measurement_reflns_used 85895 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _cell_formula_units_Z 2 _exptl_crystal_description ' fragment ' _exptl_crystal_colour ' orange ' _exptl_crystal_size_min 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_max 0.30 _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 2027.099 _exptl_absorpt_coefficient_mu 0.953 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.75 _exptl_absorpt_correction_T_max 0.75 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 85895 _reflns_number_total 20463 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_measured_fraction_theta_max 0.996 _reflns_number_gt 13754 _diffrn_reflns_theta_min 5.09 _diffrn_reflns_theta_max 27.45 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min -21 _reflns_limit_k_max 22 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _refine_diff_density_min -1.38 _refine_diff_density_max 1.63 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 13754 _refine_ls_number_parameters 1091 _refine_ls_R_factor_gt 0.0611 _refine_ls_wR_factor_ref 0.0704 _refine_ls_goodness_of_fit_ref 1.0504 _refine_ls_shift/su_max 0.009017 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 5.44 2.95 4.43 1.38 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Fe1 0.08648(4) 0.37791(3) 0.43135(3) 0.0270 1.0000 Uani O1 -0.0032(2) 0.26256(16) 0.34346(12) 0.0298 1.0000 Uani O2 0.27479(18) -0.10572(15) 0.32615(12) 0.0236 1.0000 Uani N1 0.0849(2) 0.16463(17) 0.43670(14) 0.0230 1.0000 Uani C1 0.2298(2) -0.0383(2) 0.35303(16) 0.0182 1.0000 Uani C2 0.2326(2) 0.0435(2) 0.31689(15) 0.0184 1.0000 Uani C3 0.1848(2) 0.1106(2) 0.34486(16) 0.0204 1.0000 Uani C4 0.1327(2) 0.0971(2) 0.40646(16) 0.0213 1.0000 Uani C5 0.1259(2) 0.0160(2) 0.44032(15) 0.0204 1.0000 Uani C6 0.1731(2) -0.0527(2) 0.41368(16) 0.0193 1.0000 Uani C7 0.1571(2) -0.1383(2) 0.44653(15) 0.0202 1.0000 Uani C8 0.0253(2) 0.2443(2) 0.40231(16) 0.0213 1.0000 Uani C9 -0.0050(2) 0.3090(2) 0.43847(16) 0.0208 1.0000 Uani C10 -0.0588(3) 0.3984(2) 0.40735(19) 0.0283 1.0000 Uani C11 -0.0617(3) 0.4427(2) 0.4544(2) 0.0309 1.0000 Uani C12 -0.0102(3) 0.3826(2) 0.51382(19) 0.0287 1.0000 Uani C13 0.0252(3) 0.2996(2) 0.50453(18) 0.0253 1.0000 Uani C14 0.2046(3) 0.3365(3) 0.3697(2) 0.0456 1.0000 Uani C15 0.1599(4) 0.4264(4) 0.3454(3) 0.0569 1.0000 Uani C16 0.1677(5) 0.4597(4) 0.3965(4) 0.0703 1.0000 Uani C17 0.2158(4) 0.3904(5) 0.4529(3) 0.0666 1.0000 Uani C18 0.2394(3) 0.3141(4) 0.4360(3) 0.0567 1.0000 Uani C19 0.3819(3) -0.1464(3) 0.3346(2) 0.0400 1.0000 Uani C20 0.4143(3) -0.1872(3) 0.4069(3) 0.0436 1.0000 Uani C21 0.5291(4) -0.2300(4) 0.4119(3) 0.0644 1.0000 Uani Fe2 -0.42966(4) 0.08902(3) 0.36270(3) 0.0277 1.0000 Uani O3 -0.21078(19) -0.09891(19) 0.45219(12) 0.0351 1.0000 Uani O4 0.24379(16) -0.27040(14) 0.38028(11) 0.0198 1.0000 Uani N2 -0.16824(19) -0.07657(17) 0.33976(13) 0.0198 1.0000 Uani C22 0.1435(2) -0.21762(19) 0.36690(15) 0.0164 1.0000 Uani C23 0.0977(2) -0.15580(19) 0.40101(15) 0.0181 1.0000 Uani C24 -0.0054(2) -0.1076(2) 0.39107(15) 0.0185 1.0000 Uani C25 -0.0616(2) -0.1208(2) 0.34806(15) 0.0188 1.0000 Uani C26 -0.0124(2) -0.1776(2) 0.31087(15) 0.0176 1.0000 Uani C27 0.0907(2) -0.22567(19) 0.31906(15) 0.0175 1.0000 Uani C28 0.1436(2) -0.2839(2) 0.27440(15) 0.0194 1.0000 Uani C29 -0.2356(2) -0.0730(2) 0.39291(17) 0.0222 1.0000 Uani C30 -0.3443(3) -0.0358(2) 0.37449(18) 0.0254 1.0000 Uani C31 -0.3889(3) 0.0033(3) 0.3090(2) 0.0338 1.0000 Uani C32 -0.4961(3) 0.0325(3) 0.3188(3) 0.0443 1.0000 Uani C33 -0.5189(3) 0.0125(3) 0.3896(3) 0.0425 1.0000 Uani C34 -0.4251(3) -0.0304(3) 0.4247(2) 0.0337 1.0000 Uani C35 -0.3448(4) 0.1676(3) 0.3314(3) 0.0566 1.0000 Uani C36 -0.4404(4) 0.2104(3) 0.3023(3) 0.0557 1.0000 Uani C37 -0.5117(4) 0.2137(3) 0.3574(4) 0.0613 1.0000 Uani C38 -0.4579(6) 0.1721(4) 0.4179(3) 0.0684 1.0000 Uani C39 -0.3538(5) 0.1439(3) 0.4000(4) 0.0632 1.0000 Uani C40 0.2509(3) -0.3541(2) 0.42648(18) 0.0274 1.0000 Uani C41 0.3601(3) -0.4074(3) 0.4392(3) 0.0562 1.0000 Uani C42 0.3714(5) -0.4970(3) 0.4868(5) 0.0904 1.0000 Uani Fe3 -0.19525(4) -0.32692(3) 0.05613(3) 0.0247 1.0000 Uani O5 -0.17733(18) -0.18019(16) 0.15074(12) 0.0259 1.0000 Uani O6 0.25891(17) -0.17858(15) 0.19837(12) 0.0221 1.0000 Uani N3 -0.0572(2) -0.18278(18) 0.06547(13) 0.0195 1.0000 Uani C43 0.1798(2) -0.17794(19) 0.16563(15) 0.0177 1.0000 Uani C44 0.1243(2) -0.23242(19) 0.20034(15) 0.0177 1.0000 Uani C45 0.0459(2) -0.23310(19) 0.16692(15) 0.0179 1.0000 Uani C46 0.0200(2) -0.1789(2) 0.10147(15) 0.0180 1.0000 Uani C47 0.0715(2) -0.1219(2) 0.06947(15) 0.0187 1.0000 Uani C48 0.1509(2) -0.11924(19) 0.10113(15) 0.0178 1.0000 Uani C49 0.1979(2) -0.0492(2) 0.06958(15) 0.0196 1.0000 Uani C50 -0.1472(2) -0.18907(19) 0.09369(16) 0.0194 1.0000 Uani C51 -0.2112(2) -0.2058(2) 0.05294(17) 0.0232 1.0000 Uani C52 -0.3030(3) -0.2238(2) 0.0786(2) 0.0302 1.0000 Uani C53 -0.3394(3) -0.2436(3) 0.0278(2) 0.0382 1.0000 Uani C54 -0.2713(4) -0.2388(3) -0.0285(2) 0.0397 1.0000 Uani C55 -0.1913(3) -0.2156(2) -0.01409(17) 0.0284 1.0000 Uani C56 -0.0772(4) -0.4073(3) 0.1189(3) 0.0466 1.0000 Uani C57 -0.1650(4) -0.4289(3) 0.1426(2) 0.0475 1.0000 Uani C58 -0.1972(4) -0.4503(3) 0.0917(3) 0.0507 1.0000 Uani C59 -0.1269(5) -0.4419(3) 0.0359(3) 0.0556 1.0000 Uani C60 -0.0543(4) -0.4145(3) 0.0532(3) 0.0543 1.0000 Uani C61 0.3595(3) -0.2208(3) 0.1747(2) 0.0311 1.0000 Uani C62 0.3957(3) -0.3172(3) 0.2054(2) 0.0419 1.0000 Uani C63 0.5036(4) -0.3564(3) 0.1794(3) 0.0581 1.0000 Uani Fe4 -0.34221(4) 0.30016(4) 0.07792(3) 0.0308 1.0000 Uani O7 -0.0693(2) 0.24448(18) 0.03372(12) 0.0343 1.0000 Uani O8 0.33878(17) -0.03258(15) 0.14832(12) 0.0235 1.0000 Uani N4 -0.0644(2) 0.18463(18) 0.14846(13) 0.0210 1.0000 Uani C64 0.2369(2) 0.0166(2) 0.15115(16) 0.0181 1.0000 Uani C65 0.1676(2) 0.0142(2) 0.11048(15) 0.0182 1.0000 Uani C66 0.0671(2) 0.0689(2) 0.11072(15) 0.0183 1.0000 Uani C67 0.0368(2) 0.1249(2) 0.14978(15) 0.0185 1.0000 Uani C68 0.1054(2) 0.1214(2) 0.19344(15) 0.0180 1.0000 Uani C69 0.2057(2) 0.0671(2) 0.19488(15) 0.0177 1.0000 Uani C70 0.2779(2) 0.0620(2) 0.24538(16) 0.0212 1.0000 Uani C71 -0.1084(3) 0.2427(2) 0.09030(17) 0.0239 1.0000 Uani C72 -0.2091(3) 0.3066(2) 0.09789(18) 0.0275 1.0000 Uani C73 -0.2597(3) 0.3805(3) 0.0438(2) 0.0365 1.0000 Uani C74 -0.3554(3) 0.4241(3) 0.0689(2) 0.0415 1.0000 Uani C75 -0.3654(3) 0.3783(3) 0.1378(2) 0.0426 1.0000 Uani C76 -0.2751(3) 0.3055(3) 0.1565(2) 0.0367 1.0000 Uani C77 -0.3064(4) 0.1951(3) 0.0450(3) 0.0486 1.0000 Uani C78 -0.3655(4) 0.1841(3) 0.1057(3) 0.0600 1.0000 Uani C79 -0.4602(4) 0.2526(4) 0.0939(4) 0.0628 1.0000 Uani C80 -0.4589(4) 0.3054(3) 0.0277(3) 0.0595 1.0000 Uani C81 -0.3613(5) 0.2689(4) -0.0040(3) 0.0617 1.0000 Uani C82 0.3982(3) 0.0181(3) 0.1062(2) 0.0335 1.0000 Uani C83 0.5081(3) -0.0384(3) 0.1093(3) 0.0544 1.0000 Uani C84 0.5786(5) 0.0094(5) 0.0772(5) 0.0856 1.0000 Uani O9 -0.10905(19) 0.19434(16) 0.28668(12) 0.0289 1.0000 Uani C85 -0.0774(3) 0.1052(3) 0.3246(2) 0.0354 1.0000 Uani O10 -0.20347(19) -0.04366(17) 0.19838(12) 0.0289 1.0000 Uani C86 -0.1293(3) -0.0049(3) 0.1658(2) 0.0352 1.0000 Uani O11 0.0897(5) 0.3494(5) 0.2280(2) 0.1255 1.0000 Uani C87 0.0366(8) 0.3580(4) 0.1710(3) 0.0937 1.0000 Uani Cl1 -0.21493(15) -0.26380(16) 0.35302(13) 0.1098 1.0000 Uani Cl2 -0.07592(11) -0.38914(9) 0.29586(7) 0.0621 1.0000 Uani Cl3 -0.28826(14) -0.36641(15) 0.30219(11) 0.0920 1.0000 Uani C88 -0.1986(4) -0.3138(3) 0.2899(3) 0.0493 1.0000 Uani Cl4 -0.44848(18) -0.58426(19) 0.33262(19) 0.1487 1.0000 Uani Cl5 -0.25669(14) -0.57788(9) 0.27206(8) 0.0725 1.0000 Uani Cl6 -0.26343(13) -0.68739(11) 0.40804(7) 0.0727 1.0000 Uani C89 -0.3220(5) -0.6406(3) 0.3303(3) 0.0606 1.0000 Uani Cl7 -0.80419(11) -0.4337(1) 0.15924(8) 0.0712 1.0000 Uani Cl8 -0.63804(15) -0.5838(2) 0.22374(12) 0.0756 0.659(5) Uani Cl9 -0.7158(2) -0.57675(13) 0.0996(1) 0.0681 0.659(5) Uani C90 -0.7481(4) -0.5477(4) 0.1760(3) 0.0447 0.659(5) Uani Cl10 -0.6264(4) -0.5367(5) 0.2468(4) 0.0950 0.341(5) Uani Cl11 -0.6296(7) -0.5349(8) 0.1099(4) 0.1843 0.341(5) Uani C91 -0.7036(7) -0.5311(7) 0.1837(5) 0.0971 0.341(5) Uani H1 0.0963 0.1523 0.4859 0.0278 1.0000 Uiso H2 -0.1948 -0.0467 0.2927 0.0232 1.0000 Uiso H3 -0.0437 -0.1807 0.0167 0.0257 1.0000 Uiso H4 -0.1039 0.1834 0.1921 0.0251 1.0000 Uiso H5 -0.0710 0.2189 0.3071 0.0347 1.0000 Uiso H6 -0.1940 -0.0930 0.1812 0.0369 1.0000 Uiso H7 0.0569 0.3187 0.2688 0.1530 1.0000 Uiso H31 0.1882 0.1691 0.3202 0.0249 1.0000 Uiso H51 0.0867 0.0069 0.4842 0.0249 1.0000 Uiso H71 0.1187 -0.1374 0.4904 0.0249 1.0000 Uiso H72 0.2248 -0.1851 0.4555 0.0249 1.0000 Uiso H101 -0.0887 0.4248 0.3611 0.0334 1.0000 Uiso H111 -0.0948 0.5060 0.4468 0.0380 1.0000 Uiso H121 -0.0003 0.3960 0.5550 0.0386 1.0000 Uiso H131 0.0641 0.2445 0.5381 0.0323 1.0000 Uiso H141 0.2108 0.2954 0.3442 0.0618 1.0000 Uiso H151 0.1283 0.4604 0.3001 0.0679 1.0000 Uiso H161 0.1433 0.5219 0.3936 0.0967 1.0000 Uiso H171 0.2304 0.3949 0.4969 0.0949 1.0000 Uiso H181 0.2745 0.2546 0.4656 0.0704 1.0000 Uiso H191 0.4150 -0.1021 0.3126 0.0482 1.0000 Uiso H192 0.4059 -0.1919 0.3113 0.0482 1.0000 Uiso H201 0.3920 -0.1420 0.4306 0.0549 1.0000 Uiso H202 0.3814 -0.2315 0.4295 0.0549 1.0000 Uiso H211 0.5483 -0.2567 0.4607 0.0772 1.0000 Uiso H212 0.5625 -0.1861 0.3896 0.0772 1.0000 Uiso H213 0.5519 -0.2756 0.3885 0.0772 1.0000 Uiso H241 -0.0392 -0.0633 0.4150 0.0224 1.0000 Uiso H261 -0.0517 -0.1841 0.2776 0.0216 1.0000 Uiso H281 0.2184 -0.3077 0.2825 0.0225 1.0000 Uiso H282 0.1162 -0.3322 0.2860 0.0225 1.0000 Uiso H311 -0.3515 0.0090 0.2644 0.0427 1.0000 Uiso H321 -0.5472 0.0623 0.2819 0.0569 1.0000 Uiso H331 -0.5884 0.0262 0.4109 0.0555 1.0000 Uiso H341 -0.4170 -0.0526 0.4751 0.0422 1.0000 Uiso H351 -0.2789 0.1560 0.3054 0.0672 1.0000 Uiso H361 -0.4558 0.2340 0.2528 0.0632 1.0000 Uiso H371 -0.5872 0.2410 0.3535 0.0710 1.0000 Uiso H381 -0.4876 0.1639 0.4649 0.0898 1.0000 Uiso H391 -0.2964 0.1119 0.4325 0.0813 1.0000 Uiso H401 0.2154 -0.3479 0.4703 0.0317 1.0000 Uiso H402 0.2182 -0.3827 0.4061 0.0317 1.0000 Uiso H411 0.3920 -0.3788 0.4601 0.0611 1.0000 Uiso H412 0.3953 -0.4122 0.3950 0.0611 1.0000 Uiso H421 0.4451 -0.5313 0.4944 0.0998 1.0000 Uiso H422 0.3365 -0.4926 0.5311 0.0998 1.0000 Uiso H423 0.3398 -0.5259 0.4660 0.0998 1.0000 Uiso H451 0.0076 -0.2731 0.1903 0.0215 1.0000 Uiso H471 0.0513 -0.0820 0.0229 0.0234 1.0000 Uiso H491 0.2736 -0.0760 0.0689 0.0251 1.0000 Uiso H492 0.1735 -0.0179 0.0221 0.0251 1.0000 Uiso H521 -0.3355 -0.2226 0.1241 0.0380 1.0000 Uiso H531 -0.4025 -0.2584 0.0313 0.0480 1.0000 Uiso H541 -0.2782 -0.2499 -0.0715 0.0517 1.0000 Uiso H551 -0.1325 -0.2077 -0.0447 0.0369 1.0000 Uiso H561 -0.0379 -0.3897 0.1445 0.0533 1.0000 Uiso H571 -0.1989 -0.4290 0.1879 0.0540 1.0000 Uiso H581 -0.2577 -0.4682 0.0942 0.0645 1.0000 Uiso H591 -0.1291 -0.4533 -0.0078 0.0658 1.0000 Uiso H601 0.0038 -0.4023 0.0236 0.0602 1.0000 Uiso H611 0.4084 -0.1983 0.1867 0.0383 1.0000 Uiso H612 0.3584 -0.2069 0.1242 0.0383 1.0000 Uiso H621 0.3957 -0.3319 0.2560 0.0452 1.0000 Uiso H622 0.3489 -0.3408 0.1923 0.0452 1.0000 Uiso H631 0.5272 -0.4203 0.1999 0.0576 1.0000 Uiso H632 0.5504 -0.3329 0.1926 0.0576 1.0000 Uiso H633 0.5036 -0.3417 0.1289 0.0576 1.0000 Uiso H661 0.0161 0.0679 0.0823 0.0231 1.0000 Uiso H681 0.0824 0.1585 0.2242 0.0225 1.0000 Uiso H701 0.2901 0.1180 0.2329 0.0280 1.0000 Uiso H702 0.3439 0.0149 0.2439 0.0280 1.0000 Uiso H731 -0.2323 0.3981 -0.0034 0.0418 1.0000 Uiso H741 -0.4071 0.4782 0.0424 0.0494 1.0000 Uiso H751 -0.4256 0.3943 0.1682 0.0530 1.0000 Uiso H761 -0.2605 0.2616 0.2022 0.0425 1.0000 Uiso H771 -0.2364 0.1560 0.0383 0.0639 1.0000 Uiso H781 -0.3443 0.1366 0.1491 0.0750 1.0000 Uiso H791 -0.5178 0.2613 0.1275 0.0818 1.0000 Uiso H801 -0.5151 0.3591 0.0056 0.0745 1.0000 Uiso H811 -0.3384 0.2924 -0.0515 0.0794 1.0000 Uiso H821 0.3901 0.0674 0.1233 0.0417 1.0000 Uiso H822 0.3749 0.0407 0.0582 0.0417 1.0000 Uiso H831 0.5265 -0.0685 0.1581 0.0673 1.0000 Uiso H832 0.5165 -0.0818 0.0856 0.0673 1.0000 Uiso H841 0.6535 -0.0221 0.0765 0.1097 1.0000 Uiso H842 0.5513 0.0732 0.0563 0.1097 1.0000 Uiso H851 -0.1122 0.0754 0.3073 0.0406 1.0000 Uiso H852 -0.0956 0.0990 0.3736 0.0406 1.0000 Uiso H853 -0.0021 0.0789 0.3194 0.0406 1.0000 Uiso H861 -0.1375 0.0448 0.1824 0.0426 1.0000 Uiso H862 -0.0596 -0.0481 0.1766 0.0426 1.0000 Uiso H863 -0.1387 0.0159 0.1156 0.0426 1.0000 Uiso H871 0.0662 0.3885 0.1283 0.1045 1.0000 Uiso H872 -0.0369 0.3919 0.1752 0.1045 1.0000 Uiso H873 0.0434 0.2997 0.1695 0.1045 1.0000 Uiso H881 -0.2085 -0.2699 0.2441 0.0590 1.0000 Uiso H891 -0.3182 -0.6899 0.3146 0.0727 1.0000 Uiso H901 -0.7986 -0.5750 0.2016 0.0497 0.6593 Uiso H911 -0.7309 -0.5795 0.2036 0.1034 0.3407 Uiso 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 0.0283(3) 0.0286(3) 0.0322(3) -0.0172(2) 0.0094(2) -0.0153(2) O1 0.0370(14) 0.0271(12) 0.0229(12) -0.010(1) -0.012(1) -0.002(1) O2 0.0283(12) 0.0235(11) 0.0247(12) -0.0146(9) 0.0015(9) -0.009(1) N1 0.0311(15) 0.0184(13) 0.0199(13) -0.0101(11) -0.0020(11) -0.0047(11) C1 0.0163(14) 0.0207(15) 0.0216(15) -0.0124(12) -0.0043(11) -0.0040(11) C2 0.0129(13) 0.0265(15) 0.0183(14) -0.0086(12) -0.0061(11) -0.0060(12) C3 0.0245(15) 0.0206(15) 0.0173(14) -0.0059(12) -0.0052(12) -0.0072(12) C4 0.0241(15) 0.0214(15) 0.0190(15) -0.0112(12) -0.0055(12) -0.0022(12) C5 0.0220(15) 0.0241(15) 0.0161(14) -0.0089(12) -0.0030(11) -0.0057(12) C6 0.0205(15) 0.0210(15) 0.0190(14) -0.0071(12) -0.0074(12) -0.0066(12) C7 0.0246(16) 0.0220(15) 0.0157(14) -0.0074(12) -0.0035(12) -0.0073(12) C8 0.0225(15) 0.0223(15) 0.0217(15) -0.0101(13) 0.0006(12) -0.0077(12) C9 0.0221(15) 0.0198(15) 0.0218(15) -0.0073(12) 0.0004(12) -0.0078(12) C10 0.0304(18) 0.0217(16) 0.0315(18) -0.0076(14) 0.0029(14) -0.0090(14) C11 0.0309(18) 0.0232(17) 0.041(2) -0.0163(15) 0.0079(16) -0.0091(14) C12 0.0313(18) 0.0319(18) 0.0333(19) -0.0205(15) 0.0101(15) -0.0168(15) C13 0.0289(17) 0.0255(16) 0.0264(17) -0.0133(14) 0.0022(13) -0.0110(14) C14 0.039(2) 0.062(3) 0.053(3) -0.040(2) 0.022(2) -0.026(2) C15 0.054(3) 0.062(3) 0.053(3) -0.018(2) 0.026(2) -0.028(2) C16 0.069(4) 0.063(3) 0.109(5) -0.054(4) 0.058(4) -0.054(3) C17 0.051(3) 0.109(5) 0.078(4) -0.058(4) 0.023(3) -0.052(3) C18 0.0199(19) 0.082(4) 0.074(3) -0.036(3) 0.008(2) -0.016(2) C19 0.0292(19) 0.036(2) 0.055(3) -0.0264(19) 0.0073(18) -0.0029(16) C20 0.0275(19) 0.047(2) 0.063(3) -0.030(2) -0.0046(19) -0.0067(18) C21 0.037(2) 0.061(3) 0.095(4) -0.041(3) -0.008(3) 0.002(2) Fe2 0.0156(2) 0.0322(3) 0.0360(3) -0.0154(2) -0.00049(19) -0.00425(19) O3 0.0264(13) 0.0531(17) 0.0180(12) -0.0107(11) -0.000(1) -0.0045(12) O4 0.016(1) 0.018(1) 0.0237(11) -0.0044(9) -0.0059(8) -0.0028(8) N2 0.0163(12) 0.0236(13) 0.0182(12) -0.0092(11) -0.003(1) -0.002(1) C22 0.0155(13) 0.0163(13) 0.0170(14) -0.0029(11) -0.0014(11) -0.0063(11) C23 0.0205(14) 0.0193(14) 0.0152(14) -0.0053(11) -0.0028(11) -0.0066(12) C24 0.0191(14) 0.0215(15) 0.0153(14) -0.0066(11) 0.0005(11) -0.0068(12) C25 0.0182(14) 0.0211(14) 0.0157(14) -0.0048(12) -0.0017(11) -0.0054(12) C26 0.0165(14) 0.0218(14) 0.0158(14) -0.0067(12) -0.0022(11) -0.0063(11) C27 0.0216(15) 0.0192(14) 0.0133(13) -0.0056(11) -0.0004(11) -0.0081(12) C28 0.0201(14) 0.0197(14) 0.0164(14) -0.0068(12) -0.0029(11) -0.0024(12) C29 0.0191(15) 0.0234(15) 0.0235(16) -0.0116(13) 0.0006(12) -0.0027(12) C30 0.0206(16) 0.0318(17) 0.0279(17) -0.0158(14) 0.0027(13) -0.0085(13) C31 0.0203(16) 0.051(2) 0.036(2) -0.0239(18) -0.0052(14) -0.0070(16) C32 0.0241(19) 0.058(3) 0.060(3) -0.033(2) -0.0117(18) -0.0077(18) C33 0.0210(18) 0.050(2) 0.068(3) -0.032(2) 0.0079(18) -0.0150(17) C34 0.0256(18) 0.037(2) 0.043(2) -0.0181(17) 0.0092(16) -0.0138(15) C35 0.036(2) 0.039(2) 0.093(4) -0.015(3) 0.001(2) -0.0152(19) C36 0.062(3) 0.042(3) 0.055(3) -0.003(2) -0.006(2) -0.015(2) C37 0.030(2) 0.040(2) 0.108(5) -0.030(3) 0.007(3) -0.0004(19) C38 0.122(6) 0.050(3) 0.052(3) -0.028(3) 0.012(3) -0.045(3) C39 0.068(4) 0.046(3) 0.088(4) -0.018(3) -0.028(3) -0.028(3) C40 0.0267(17) 0.0221(16) 0.0305(18) 0.0032(13) -0.0120(14) -0.0106(14) C41 0.033(2) 0.026(2) 0.094(4) 0.005(2) -0.029(2) -0.0031(17) C42 0.057(3) 0.033(3) 0.160(7) 0.024(3) -0.067(4) -0.014(2) Fe3 0.0314(3) 0.0225(2) 0.0254(3) -0.00975(19) 0.0007(2) -0.0133(2) O5 0.0254(12) 0.0316(13) 0.0259(12) -0.015(1) 0.0051(9) -0.012(1) O6 0.0194(11) 0.0268(12) 0.0243(11) -0.0119(9) -0.0037(9) -0.0078(9) N3 0.0209(13) 0.0274(14) 0.0159(12) -0.009(1) -0.002(1) -0.0121(11) C43 0.0185(14) 0.0200(14) 0.0188(14) -0.0116(12) 0.0000(11) -0.0062(12) C44 0.0170(14) 0.0183(14) 0.0177(14) -0.0095(11) -0.0001(11) -0.0023(11) C45 0.0188(14) 0.0170(14) 0.0180(14) -0.0070(11) 0.0003(11) -0.0048(11) C46 0.0183(14) 0.0205(14) 0.0177(14) -0.0091(12) -0.0011(11) -0.0061(12) C47 0.0229(15) 0.0210(14) 0.0145(13) -0.0077(11) -0.0003(11) -0.0080(12) C48 0.0191(14) 0.0197(14) 0.0189(14) -0.0108(12) 0.0029(11) -0.0079(12) C49 0.0231(15) 0.0247(15) 0.0149(14) -0.0081(12) 0.0034(11) -0.0120(13) C50 0.0207(15) 0.0167(14) 0.0220(15) -0.0056(12) -0.0028(12) -0.0071(12) C51 0.0222(15) 0.0196(15) 0.0287(17) -0.0077(13) -0.0039(13) -0.0066(12) C52 0.0234(17) 0.0277(17) 0.044(2) -0.0121(15) -0.0025(15) -0.0119(14) C53 0.0303(19) 0.033(2) 0.057(3) -0.0121(18) -0.0097(18) -0.0151(16) C54 0.053(3) 0.039(2) 0.037(2) -0.0067(17) -0.0184(19) -0.0252(19) C55 0.0383(19) 0.0316(18) 0.0224(16) -0.0024(14) -0.0086(14) -0.0223(16) C56 0.053(3) 0.0243(19) 0.056(3) -0.0093(18) -0.018(2) -0.0022(18) C57 0.072(3) 0.0238(19) 0.039(2) -0.0035(17) -0.003(2) -0.012(2) C58 0.072(3) 0.028(2) 0.061(3) -0.013(2) -0.003(2) -0.027(2) C59 0.087(4) 0.029(2) 0.048(3) -0.022(2) 0.001(3) -0.008(2) C60 0.045(3) 0.030(2) 0.075(3) -0.017(2) 0.014(2) -0.0030(19) C61 0.0223(17) 0.0360(19) 0.037(2) -0.0161(16) -0.0028(14) -0.0076(15) C62 0.031(2) 0.037(2) 0.045(2) -0.0046(18) -0.0016(17) -0.0033(17) C63 0.032(2) 0.050(3) 0.061(3) -0.002(2) 0.006(2) 0.006(2) Fe4 0.0238(3) 0.0328(3) 0.0365(3) -0.0175(2) -0.0093(2) -0.0009(2) O7 0.0311(13) 0.0400(15) 0.0199(12) -0.0076(11) -0.002(1) 0.0007(11) O8 0.016(1) 0.0270(12) 0.0313(12) -0.014(1) 0.0011(9) -0.0080(9) N4 0.0179(13) 0.0267(14) 0.0182(13) -0.0101(11) -0.001(1) -0.0039(11) C64 0.0157(14) 0.0206(14) 0.0195(14) -0.0082(12) 0.0028(11) -0.0072(11) C65 0.0202(14) 0.0233(15) 0.0156(14) -0.0072(12) 0.0035(11) -0.0126(12) C66 0.0196(14) 0.0245(15) 0.0137(13) -0.0050(12) -0.0019(11) -0.0109(12) C67 0.0178(14) 0.0215(15) 0.0145(14) -0.0030(12) 0.0006(11) -0.0071(12) C68 0.0181(14) 0.0210(14) 0.0170(14) -0.0079(12) 0.0014(11) -0.0077(12) C69 0.0177(14) 0.0232(15) 0.0165(14) -0.0077(12) 0.0029(11) -0.0113(12) C70 0.0183(14) 0.0286(16) 0.0230(16) -0.0121(13) -0.0011(12) -0.0113(13) C71 0.0254(16) 0.0283(17) 0.0202(15) -0.0089(13) -0.0029(13) -0.0091(13) C72 0.0236(16) 0.0298(17) 0.0263(17) -0.0101(14) -0.0042(13) -0.0030(14) C73 0.037(2) 0.0286(19) 0.039(2) -0.0076(16) -0.0079(17) -0.0051(16) C74 0.034(2) 0.031(2) 0.059(3) -0.0207(19) -0.0120(19) 0.0004(16) C75 0.0256(18) 0.055(3) 0.052(3) -0.037(2) -0.0056(17) 0.0011(18) C76 0.0244(17) 0.052(2) 0.0295(19) -0.0205(18) -0.0026(15) -0.0004(17) C77 0.045(2) 0.043(2) 0.072(3) -0.036(2) -0.004(2) -0.014(2) C78 0.052(3) 0.049(3) 0.087(4) -0.022(3) -0.009(3) -0.022(2) C79 0.039(3) 0.069(3) 0.097(5) -0.039(3) -0.006(3) -0.022(2) C80 0.050(3) 0.051(3) 0.084(4) -0.034(3) -0.033(3) -0.003(2) C81 0.080(4) 0.063(3) 0.056(3) -0.030(3) -0.022(3) -0.021(3) C82 0.0223(17) 0.037(2) 0.045(2) -0.0168(17) 0.0115(15) -0.0147(15) C83 0.025(2) 0.054(3) 0.090(4) -0.034(3) 0.015(2) -0.0139(19) C84 0.050(3) 0.090(5) 0.134(7) -0.056(5) 0.027(4) -0.034(3) O9 0.0341(13) 0.0309(13) 0.0217(12) -0.006(1) -0.006(1) -0.0110(11) C85 0.0299(19) 0.039(2) 0.032(2) -0.0011(16) -0.0051(15) -0.0133(16) O10 0.0319(13) 0.0354(13) 0.0251(12) -0.014(1) 0.002(1) -0.0143(11) C86 0.042(2) 0.0313(19) 0.033(2) -0.0090(16) 0.0065(16) -0.0165(17) O11 0.148(5) 0.192(7) 0.042(2) 0.010(3) -0.010(3) -0.102(5) C87 0.163(8) 0.042(3) 0.057(4) 0.000(3) -0.004(4) -0.025(4) Cl1 0.0888(12) 0.1502(18) 0.172(2) -0.1311(18) 0.0677(13) -0.0847(13) Cl2 0.0625(8) 0.0505(7) 0.0566(7) 0.0002(6) 0.0019(6) -0.0157(6) Cl3 0.0810(11) 0.1431(17) 0.1144(14) -0.0970(14) 0.042(1) -0.0730(12) C88 0.052(3) 0.050(3) 0.045(3) -0.012(2) 0.011(2) -0.023(2) Cl4 0.0737(13) 0.118(2) 0.198(3) 0.015(2) -0.0198(16) -0.0177(13) Cl5 0.1073(12) 0.0546(8) 0.0554(8) -0.0005(6) -0.0165(8) -0.0361(8) Cl6 0.088(1) 0.088(1) 0.0411(7) -0.0010(7) -0.0206(7) -0.0392(9) C89 0.086(4) 0.043(3) 0.053(3) 0.004(2) -0.034(3) -0.027(3) Cl7 0.0550(8) 0.0561(7) 0.0773(9) -0.0153(7) 0.0028(7) 0.0046(6) Cl8 0.0317(9) 0.105(2) 0.0505(12) 0.0034(13) -0.0034(8) -0.0013(11) Cl9 0.0945(19) 0.0491(11) 0.0465(11) -0.0186(8) 0.0171(11) -0.0108(11) C90 0.036(3) 0.0532(13) 0.035(3) -0.010(3) 0.004(2) -0.009(3) Cl10 0.075(3) 0.092(4) 0.090(4) 0.005(3) -0.000(3) -0.025(3) Cl11 0.116(7) 0.216(11) 0.097(5) -0.051(6) 0.005(4) 0.086(7) C91 0.061(12) 0.090(14) 0.11(1) -0.057(9) 0.002(5) 0.035(9) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 . C9 . 2.024(3) yes Fe1 . C10 . 2.050(4) yes Fe1 . C11 . 2.064(4) yes Fe1 . C12 . 2.050(3) yes Fe1 . C13 . 2.023(4) yes Fe1 . C14 . 2.029(4) yes Fe1 . C15 . 2.036(5) yes Fe1 . C16 . 2.042(4) yes Fe1 . C17 . 2.036(5) yes Fe1 . C18 . 2.038(4) yes O1 . C8 . 1.246(4) yes O2 . C1 . 1.380(4) yes O2 . C19 . 1.426(5) yes N1 . C4 . 1.430(4) yes N1 . C8 . 1.352(4) yes N1 . H1 . 1.000 no C1 . C2 . 1.395(5) yes C1 . C6 . 1.403(5) yes C2 . C3 . 1.393(4) yes C2 . C70 . 1.521(4) yes C3 . C4 . 1.386(5) yes C3 . H31 . 1.000 no C4 . C5 . 1.394(5) yes C5 . C6 . 1.398(4) yes C5 . H51 . 1.000 no C6 . C7 . 1.516(4) yes C7 . C23 . 1.512(4) yes C7 . H71 . 1.000 no C7 . H72 . 1.000 no C8 . C9 . 1.468(4) yes C9 . C10 . 1.433(5) yes C9 . C13 . 1.436(5) yes C10 . C11 . 1.425(5) yes C10 . H101 . 1.000 no C11 . C12 . 1.417(6) yes C11 . H111 . 1.000 no C12 . C13 . 1.425(5) yes C12 . H121 . 1.000 no C13 . H131 . 1.000 no C14 . C15 . 1.406(8) yes C14 . C18 . 1.413(8) yes C14 . H141 . 1.000 no C15 . C16 . 1.402(8) yes C15 . H151 . 1.000 no C16 . C17 . 1.41(1) yes C16 . H161 . 1.000 no C17 . C18 . 1.403(8) yes C17 . H171 . 1.000 no C18 . H181 . 1.000 no C19 . C20 . 1.496(7) yes C19 . H191 . 1.000 no C19 . H192 . 1.000 no C20 . C21 . 1.520(6) yes C20 . H201 . 1.000 no C20 . H202 . 1.000 no C21 . H211 . 1.000 no C21 . H212 . 1.000 no C21 . H213 . 1.000 no Fe2 . C30 . 2.027(3) yes Fe2 . C31 . 2.033(4) yes Fe2 . C32 . 2.045(4) yes Fe2 . C33 . 2.056(4) yes Fe2 . C34 . 2.050(4) yes Fe2 . C35 . 2.036(5) yes Fe2 . C36 . 2.047(5) yes Fe2 . C37 . 2.040(5) yes Fe2 . C38 . 2.036(5) yes Fe2 . C39 . 2.032(5) yes O3 . C29 . 1.221(4) yes O4 . C22 . 1.388(4) yes O4 . C40 . 1.443(4) yes N2 . C25 . 1.426(4) yes N2 . C29 . 1.362(4) yes N2 . H2 . 1.000 no C22 . C23 . 1.402(4) yes C22 . C27 . 1.391(4) yes C23 . C24 . 1.396(4) yes C24 . C25 . 1.393(4) yes C24 . H241 . 1.000 no C25 . C26 . 1.390(4) yes C26 . C27 . 1.392(4) yes C26 . H261 . 1.000 no C27 . C28 . 1.531(4) yes C28 . C44 . 1.515(4) yes C28 . H281 . 1.000 no C28 . H282 . 1.000 no C29 . C30 . 1.481(5) yes C30 . C31 . 1.426(5) yes C30 . C34 . 1.439(5) yes C31 . C32 . 1.420(5) yes C31 . H311 . 1.000 no C32 . C33 . 1.420(7) yes C32 . H321 . 1.000 no C33 . C34 . 1.427(6) yes C33 . H331 . 1.000 no C34 . H341 . 1.000 no C35 . C36 . 1.394(8) yes C35 . C39 . 1.354(9) yes C35 . H351 . 1.000 no C36 . C37 . 1.422(8) yes C36 . H361 . 1.000 no C37 . C38 . 1.398(9) yes C37 . H371 . 1.000 no C38 . C39 . 1.410(9) yes C38 . H381 . 1.000 no C39 . H391 . 1.000 no C40 . C41 . 1.491(5) yes C40 . H401 . 1.000 no C40 . H402 . 1.000 no C41 . C42 . 1.521(7) yes C41 . H411 . 1.000 no C41 . H412 . 1.000 no C42 . H421 . 1.000 no C42 . H422 . 1.00 no C42 . H423 . 1.000 no Fe3 . C51 . 2.029(3) yes Fe3 . C52 . 2.040(4) yes Fe3 . C53 . 2.056(4) yes Fe3 . C54 . 2.044(4) yes Fe3 . C55 . 2.033(3) yes Fe3 . C56 . 2.037(4) yes Fe3 . C57 . 2.042(4) yes Fe3 . C58 . 2.051(4) yes Fe3 . C59 . 2.048(4) yes Fe3 . C60 . 2.033(5) yes O5 . C50 . 1.247(4) yes O6 . C43 . 1.379(4) yes O6 . C61 . 1.448(4) yes N3 . C46 . 1.435(4) yes N3 . C50 . 1.352(4) yes N3 . H3 . 1.000 no C43 . C44 . 1.408(4) yes C43 . C48 . 1.404(4) yes C44 . C45 . 1.389(4) yes C45 . C46 . 1.390(4) yes C45 . H451 . 1.000 no C46 . C47 . 1.388(4) yes C47 . C48 . 1.396(4) yes C47 . H471 . 1.000 no C48 . C49 . 1.523(4) yes C49 . C65 . 1.521(4) yes C49 . H491 . 1.000 no C49 . H492 . 1.000 no C50 . C51 . 1.476(4) yes C51 . C52 . 1.436(5) yes C51 . C55 . 1.441(5) yes C52 . C53 . 1.421(6) yes C52 . H521 . 1.000 no C53 . C54 . 1.414(7) yes C53 . H531 . 1.000 no C54 . C55 . 1.425(5) yes C54 . H541 . 1.000 no C55 . H551 . 1.000 no C56 . C57 . 1.404(7) yes C56 . C60 . 1.400(8) yes C56 . H561 . 1.000 no C57 . C58 . 1.408(7) yes C57 . H571 . 1.000 no C58 . C59 . 1.429(8) yes C58 . H581 . 1.000 no C59 . C60 . 1.405(8) yes C59 . H591 . 1.000 no C60 . H601 . 1.000 no C61 . C62 . 1.509(6) yes C61 . H611 . 1.000 no C61 . H612 . 1.000 no C62 . C63 . 1.532(6) yes C62 . H621 . 1.000 no C62 . H622 . 1.000 no C63 . H631 . 1.000 no C63 . H632 . 1.000 no C63 . H633 . 1.000 no Fe4 . C72 . 2.026(4) yes Fe4 . C73 . 2.035(4) yes Fe4 . C74 . 2.056(4) yes Fe4 . C75 . 2.053(4) yes Fe4 . C76 . 2.041(4) yes Fe4 . C77 . 2.041(4) yes Fe4 . C78 . 2.057(5) yes Fe4 . C79 . 2.060(5) yes Fe4 . C80 . 2.026(5) yes Fe4 . C81 . 2.031(5) yes O7 . C71 . 1.229(4) yes O8 . C64 . 1.388(4) yes O8 . C82 . 1.447(4) yes N4 . C67 . 1.429(4) yes N4 . C71 . 1.353(4) yes N4 . H4 . 1.000 no C64 . C65 . 1.397(4) yes C64 . C69 . 1.394(4) yes C65 . C66 . 1.395(4) yes C66 . C67 . 1.388(4) yes C66 . H661 . 1.000 no C67 . C68 . 1.389(4) yes C68 . C69 . 1.388(4) yes C68 . H681 . 1.000 no C69 . C70 . 1.521(4) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C71 . C72 . 1.484(5) yes C72 . C73 . 1.431(5) yes C72 . C76 . 1.432(5) yes C73 . C74 . 1.416(6) yes C73 . H731 . 1.000 no C74 . C75 . 1.415(7) yes C74 . H741 . 1.000 no C75 . C76 . 1.427(6) yes C75 . H751 . 1.000 no C76 . H761 . 1.000 no C77 . C78 . 1.416(8) yes C77 . C81 . 1.392(8) yes C77 . H771 . 1.000 no C78 . C79 . 1.422(8) yes C78 . H781 . 1.000 no C79 . C80 . 1.389(9) yes C79 . H791 . 1.000 no C80 . C81 . 1.462(9) yes C80 . H801 . 1.000 no C81 . H811 . 1.000 no C82 . C83 . 1.504(6) yes C82 . H821 . 1.000 no C82 . H822 . 1.000 no C83 . C84 . 1.481(8) yes C83 . H831 . 1.000 no C83 . H832 . 1.000 no C84 . H841 . 1.000 no C84 . H842 . 1.000 no O9 . C85 . 1.429(5) yes O9 . H5 . 1.000 no C85 . H851 . 1.000 no C85 . H852 . 1.000 no C85 . H853 . 1.000 no O10 . C86 . 1.428(5) yes O10 . H6 . 1.000 no C86 . H861 . 1.000 no C86 . H862 . 1.000 no C86 . H863 . 1.000 no O11 . C87 . 1.43(1) yes O11 . H7 . 1.000 no C87 . H871 . 1.000 no C87 . H872 . 1.00 no C87 . H873 . 1.000 no Cl1 . C88 . 1.753(5) yes Cl2 . C88 . 1.746(5) yes Cl3 . C88 . 1.765(5) yes C88 . H881 . 1.000 no Cl4 . C89 . 1.701(7) yes Cl5 . C89 . 1.757(6) yes Cl6 . C89 . 1.727(5) yes C89 . H891 . 1.000 no Cl7 . C90 . 1.790(6) yes Cl7 . C91 . 1.749(8) yes Cl8 . C90 . 1.759(6) yes Cl9 . C90 . 1.779(6) yes C90 . H901 . 1.000 no Cl10 . C91 . 1.774(8) yes Cl11 . C91 . 1.746(8) yes C91 . H911 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C9 . Fe1 . C10 . 41.18(13) yes C9 . Fe1 . C11 . 68.60(13) yes C10 . Fe1 . C11 . 40.51(15) yes C9 . Fe1 . C12 . 69.18(13) yes C10 . Fe1 . C12 . 68.61(15) yes C11 . Fe1 . C12 . 40.28(16) yes C9 . Fe1 . C13 . 41.56(13) yes C10 . Fe1 . C13 . 69.35(14) yes C11 . Fe1 . C13 . 68.46(14) yes C12 . Fe1 . C13 . 40.96(13) yes C9 . Fe1 . C14 . 106.00(16) yes C10 . Fe1 . C14 . 119.85(17) yes C11 . Fe1 . C14 . 155.65(19) yes C12 . Fe1 . C14 . 162.06(19) yes C13 . Fe1 . C14 . 124.16(17) yes C9 . Fe1 . C15 . 125.56(19) yes C10 . Fe1 . C15 . 108.8(2) yes C11 . Fe1 . C15 . 122.2(2) yes C12 . Fe1 . C15 . 156.01(19) yes C13 . Fe1 . C15 . 162.39(19) yes C9 . Fe1 . C16 . 164.0(3) yes C10 . Fe1 . C16 . 128.0(3) yes C11 . Fe1 . C16 . 110.82(19) yes C12 . Fe1 . C16 . 121.43(18) yes C13 . Fe1 . C16 . 154.2(2) yes C9 . Fe1 . C17 . 152.4(2) yes C10 . Fe1 . C17 . 165.2(2) yes C11 . Fe1 . C17 . 127.8(2) yes C12 . Fe1 . C17 . 107.83(19) yes C13 . Fe1 . C17 . 118.0(2) yes C9 . Fe1 . C18 . 117.57(19) yes C10 . Fe1 . C18 . 153.52(19) yes C11 . Fe1 . C18 . 163.3(2) yes C12 . Fe1 . C18 . 125.0(2) yes C13 . Fe1 . C18 . 105.1(2) yes C14 . Fe1 . C15 . 40.5(2) yes C14 . Fe1 . C16 . 67.58(19) yes C15 . Fe1 . C16 . 40.2(2) yes C14 . Fe1 . C17 . 68.0(2) yes C15 . Fe1 . C17 . 68.3(3) yes C16 . Fe1 . C17 . 40.6(3) yes C14 . Fe1 . C18 . 40.7(2) yes C15 . Fe1 . C18 . 68.4(2) yes C16 . Fe1 . C18 . 67.8(3) yes C17 . Fe1 . C18 . 40.3(2) yes C1 . O2 . C19 . 115.8(3) yes C4 . N1 . C8 . 123.5(3) yes C4 . N1 . H1 . 118.2 no C8 . N1 . H1 . 118.2 no O2 . C1 . C2 . 120.2(3) yes O2 . C1 . C6 . 118.0(3) yes C2 . C1 . C6 . 121.5(3) yes C1 . C2 . C3 . 118.8(3) yes C1 . C2 . C70 . 121.1(3) yes C3 . C2 . C70 . 119.8(3) yes C2 . C3 . C4 . 120.7(3) yes C2 . C3 . H31 . 119.7 no C4 . C3 . H31 . 119.7 no N1 . C4 . C3 . 121.5(3) yes N1 . C4 . C5 . 118.6(3) yes C3 . C4 . C5 . 119.9(3) yes C4 . C5 . C6 . 120.8(3) yes C4 . C5 . H51 . 119.6 no C6 . C5 . H51 . 119.6 no C1 . C6 . C5 . 118.1(3) yes C1 . C6 . C7 . 120.9(3) yes C5 . C6 . C7 . 120.9(3) yes C6 . C7 . C23 . 111.1(2) yes C6 . C7 . H71 . 109.1 no C23 . C7 . H71 . 109.1 no C6 . C7 . H72 . 109.1 no C23 . C7 . H72 . 109.1 no H71 . C7 . H72 . 109.5 no O1 . C8 . N1 . 122.6(3) yes O1 . C8 . C9 . 121.3(3) yes N1 . C8 . C9 . 116.1(3) yes Fe1 . C9 . C8 . 118.6(2) yes Fe1 . C9 . C10 . 70.4(2) yes C8 . C9 . C10 . 123.5(3) yes Fe1 . C9 . C13 . 69.19(19) yes C8 . C9 . C13 . 128.1(3) yes C10 . C9 . C13 . 107.8(3) yes Fe1 . C10 . C9 . 68.42(19) yes Fe1 . C10 . C11 . 70.3(2) yes C9 . C10 . C11 . 107.5(3) yes Fe1 . C10 . H101 . 126.6 no C9 . C10 . H101 . 126.3 no C11 . C10 . H101 . 126.3 no Fe1 . C11 . C10 . 69.2(2) yes Fe1 . C11 . C12 . 69.3(2) yes C10 . C11 . C12 . 108.8(3) yes Fe1 . C11 . H111 . 127.5 no C10 . C11 . H111 . 125.6 no C12 . C11 . H111 . 125.6 no Fe1 . C12 . C11 . 70.4(2) yes Fe1 . C12 . C13 . 68.50(19) yes C11 . C12 . C13 . 108.0(3) yes Fe1 . C12 . H121 . 126.7 no C11 . C12 . H121 . 126.0 no C13 . C12 . H121 . 126.0 no Fe1 . C13 . C9 . 69.26(19) yes Fe1 . C13 . C12 . 70.5(2) yes C9 . C13 . C12 . 107.9(3) yes Fe1 . C13 . H131 . 125.7 no C9 . C13 . H131 . 126.1 no C12 . C13 . H131 . 126.1 no Fe1 . C14 . C15 . 70.0(3) yes Fe1 . C14 . C18 . 70.0(2) yes C15 . C14 . C18 . 108.6(4) yes Fe1 . C14 . H141 . 125.8 no C15 . C14 . H141 . 125.7 no C18 . C14 . H141 . 125.7 no Fe1 . C15 . C14 . 69.5(3) yes Fe1 . C15 . C16 . 70.1(3) yes C14 . C15 . C16 . 107.4(5) yes Fe1 . C15 . H151 . 125.7 no C14 . C15 . H151 . 126.3 no C16 . C15 . H151 . 126.3 no Fe1 . C16 . C15 . 69.7(3) yes Fe1 . C16 . C17 . 69.5(3) yes C15 . C16 . C17 . 108.5(5) yes Fe1 . C16 . H161 . 126.7 no C15 . C16 . H161 . 125.7 no C17 . C16 . H161 . 125.7 no Fe1 . C17 . C16 . 69.9(3) yes Fe1 . C17 . C18 . 69.9(3) yes C16 . C17 . C18 . 107.8(5) yes Fe1 . C17 . H171 . 125.6 no C16 . C17 . H171 . 126.1 no C18 . C17 . H171 . 126.1 no Fe1 . C18 . C14 . 69.3(3) yes Fe1 . C18 . C17 . 69.8(3) yes C14 . C18 . C17 . 107.7(5) yes Fe1 . C18 . H181 . 126.3 no C14 . C18 . H181 . 126.2 no C17 . C18 . H181 . 126.2 no O2 . C19 . C20 . 114.4(3) yes O2 . C19 . H191 . 108.2 no C20 . C19 . H191 . 108.2 no O2 . C19 . H192 . 108.2 no C20 . C19 . H192 . 108.2 no H191 . C19 . H192 . 109.5 no C19 . C20 . C21 . 111.4(4) yes C19 . C20 . H201 . 109.0 no C21 . C20 . H201 . 109.0 no C19 . C20 . H202 . 109.0 no C21 . C20 . H202 . 109.0 no H201 . C20 . H202 . 109.5 no C20 . C21 . H211 . 109.5 no C20 . C21 . H212 . 109.5 no H211 . C21 . H212 . 109.5 no C20 . C21 . H213 . 109.5 no H211 . C21 . H213 . 109.5 no H212 . C21 . H213 . 109.5 no C30 . Fe2 . C31 . 41.13(15) yes C30 . Fe2 . C32 . 68.63(16) yes C31 . Fe2 . C32 . 40.76(15) yes C30 . Fe2 . C33 . 68.94(15) yes C31 . Fe2 . C33 . 68.85(17) yes C32 . Fe2 . C33 . 40.5(2) yes C30 . Fe2 . C34 . 41.34(14) yes C31 . Fe2 . C34 . 69.26(17) yes C32 . Fe2 . C34 . 68.39(19) yes C33 . Fe2 . C34 . 40.66(17) yes C30 . Fe2 . C35 . 112.19(17) yes C31 . Fe2 . C35 . 110.1(2) yes C32 . Fe2 . C35 . 137.0(2) yes C33 . Fe2 . C35 . 177.1(2) yes C34 . Fe2 . C35 . 141.88(19) yes C30 . Fe2 . C36 . 141.05(19) yes C31 . Fe2 . C36 . 112.2(2) yes C32 . Fe2 . C36 . 111.3(2) yes C33 . Fe2 . C36 . 137.6(2) yes C34 . Fe2 . C36 . 177.52(19) yes C30 . Fe2 . C37 . 175.9(2) yes C31 . Fe2 . C37 . 143.0(2) yes C32 . Fe2 . C37 . 114.9(2) yes C33 . Fe2 . C37 . 112.08(19) yes C34 . Fe2 . C37 . 136.9(2) yes C30 . Fe2 . C38 . 135.7(2) yes C31 . Fe2 . C38 . 175.2(2) yes C32 . Fe2 . C38 . 144.0(3) yes C33 . Fe2 . C38 . 114.4(2) yes C34 . Fe2 . C38 . 110.6(2) yes C30 . Fe2 . C39 . 109.31(19) yes C31 . Fe2 . C39 . 134.8(2) yes C32 . Fe2 . C39 . 175.0(2) yes C33 . Fe2 . C39 . 143.7(2) yes C34 . Fe2 . C39 . 113.4(2) yes C35 . Fe2 . C36 . 39.9(2) yes C35 . Fe2 . C37 . 67.0(2) yes C36 . Fe2 . C37 . 40.7(2) yes C35 . Fe2 . C38 . 66.8(2) yes C36 . Fe2 . C38 . 68.0(2) yes C37 . Fe2 . C38 . 40.1(3) yes C35 . Fe2 . C39 . 38.9(3) yes C36 . Fe2 . C39 . 67.1(2) yes C37 . Fe2 . C39 . 67.4(2) yes C38 . Fe2 . C39 . 40.6(3) yes C22 . O4 . C40 . 111.8(2) yes C25 . N2 . C29 . 123.2(3) yes C25 . N2 . H2 . 118.4 no C29 . N2 . H2 . 118.4 no O4 . C22 . C23 . 119.3(3) yes O4 . C22 . C27 . 119.6(3) yes C23 . C22 . C27 . 121.1(3) yes C7 . C23 . C22 . 122.0(3) yes C7 . C23 . C24 . 119.3(3) yes C22 . C23 . C24 . 118.7(3) yes C23 . C24 . C25 . 120.6(3) yes C23 . C24 . H241 . 119.7 no C25 . C24 . H241 . 119.7 no N2 . C25 . C24 . 122.2(3) yes N2 . C25 . C26 . 118.5(3) yes C24 . C25 . C26 . 119.3(3) yes C25 . C26 . C27 . 121.2(3) yes C25 . C26 . H261 . 119.4 no C27 . C26 . H261 . 119.4 no C22 . C27 . C26 . 118.6(3) yes C22 . C27 . C28 . 121.7(3) yes C26 . C27 . C28 . 119.7(3) yes C27 . C28 . C44 . 109.6(2) yes C27 . C28 . H281 . 109.4 no C44 . C28 . H281 . 109.4 no C27 . C28 . H282 . 109.4 no C44 . C28 . H282 . 109.4 no H281 . C28 . H282 . 109.5 no O3 . C29 . N2 . 123.8(3) yes O3 . C29 . C30 . 120.8(3) yes N2 . C29 . C30 . 115.3(3) yes Fe2 . C30 . C29 . 123.5(2) yes Fe2 . C30 . C31 . 69.7(2) yes C29 . C30 . C31 . 129.5(3) yes Fe2 . C30 . C34 . 70.2(2) yes C29 . C30 . C34 . 122.3(3) yes C31 . C30 . C34 . 108.1(3) yes Fe2 . C31 . C30 . 69.2(2) yes Fe2 . C31 . C32 . 70.1(2) yes C30 . C31 . C32 . 107.5(4) yes Fe2 . C31 . H311 . 126.0 no C30 . C31 . H311 . 126.2 no C32 . C31 . H311 . 126.2 no Fe2 . C32 . C31 . 69.2(2) yes Fe2 . C32 . C33 . 70.2(2) yes C31 . C32 . C33 . 109.0(4) yes Fe2 . C32 . H321 . 126.7 no C31 . C32 . H321 . 125.5 no C33 . C32 . H321 . 125.5 no Fe2 . C33 . C32 . 69.3(2) yes Fe2 . C33 . C34 . 69.4(2) yes C32 . C33 . C34 . 107.9(3) yes Fe2 . C33 . H331 . 126.8 no C32 . C33 . H331 . 126.1 no C34 . C33 . H331 . 126.1 no Fe2 . C34 . C30 . 68.5(2) yes Fe2 . C34 . C33 . 69.9(2) yes C30 . C34 . C33 . 107.5(4) yes Fe2 . C34 . H341 . 126.9 no C30 . C34 . H341 . 126.3 no C33 . C34 . H341 . 126.3 no Fe2 . C35 . C36 . 70.5(3) yes Fe2 . C35 . C39 . 70.4(3) yes C36 . C35 . C39 . 110.3(5) yes Fe2 . C35 . H351 . 125.9 no C36 . C35 . H351 . 124.8 no C39 . C35 . H351 . 124.8 no Fe2 . C36 . C35 . 69.6(3) yes Fe2 . C36 . C37 . 69.4(3) yes C35 . C36 . C37 . 106.0(5) yes Fe2 . C36 . H361 . 125.6 no C35 . C36 . H361 . 127.0 no C37 . C36 . H361 . 127.0 no Fe2 . C37 . C36 . 69.9(3) yes Fe2 . C37 . C38 . 69.8(3) yes C36 . C37 . C38 . 108.1(5) yes Fe2 . C37 . H371 . 126.0 no C36 . C37 . H371 . 125.9 no C38 . C37 . H371 . 125.9 no Fe2 . C38 . C37 . 70.1(3) yes Fe2 . C38 . C39 . 69.6(3) yes C37 . C38 . C39 . 107.1(5) yes Fe2 . C38 . H381 . 125.5 no C37 . C38 . H381 . 126.5 no C39 . C38 . H381 . 126.5 no Fe2 . C39 . C35 . 70.7(3) yes Fe2 . C39 . C38 . 69.9(3) yes C35 . C39 . C38 . 108.4(5) yes Fe2 . C39 . H391 . 125.2 no C35 . C39 . H391 . 125.8 no C38 . C39 . H391 . 125.8 no O4 . C40 . C41 . 109.2(3) yes O4 . C40 . H401 . 109.5 no C41 . C40 . H401 . 109.5 no O4 . C40 . H402 . 109.5 no C41 . C40 . H402 . 109.5 no H401 . C40 . H402 . 109.5 no C40 . C41 . C42 . 111.1(4) yes C40 . C41 . H411 . 109.1 no C42 . C41 . H411 . 109.1 no C40 . C41 . H412 . 109.1 no C42 . C41 . H412 . 109.1 no H411 . C41 . H412 . 109.5 no C41 . C42 . H421 . 109.5 no C41 . C42 . H422 . 109.5 no H421 . C42 . H422 . 109.5 no C41 . C42 . H423 . 109.5 no H421 . C42 . H423 . 109.5 no H422 . C42 . H423 . 109.5 no C51 . Fe3 . C52 . 41.33(14) yes C51 . Fe3 . C53 . 68.85(14) yes C52 . Fe3 . C53 . 40.58(16) yes C51 . Fe3 . C54 . 68.99(15) yes C52 . Fe3 . C54 . 68.48(18) yes C53 . Fe3 . C54 . 40.34(19) yes C51 . Fe3 . C55 . 41.57(14) yes C52 . Fe3 . C55 . 69.55(16) yes C53 . Fe3 . C55 . 68.80(16) yes C54 . Fe3 . C55 . 40.92(15) yes C51 . Fe3 . C56 . 106.46(16) yes C52 . Fe3 . C56 . 122.04(17) yes C53 . Fe3 . C56 . 158.3(2) yes C54 . Fe3 . C56 . 159.6(2) yes C55 . Fe3 . C56 . 122.59(17) yes C51 . Fe3 . C57 . 123.70(16) yes C52 . Fe3 . C57 . 108.45(18) yes C53 . Fe3 . C57 . 123.6(2) yes C54 . Fe3 . C57 . 158.5(2) yes C55 . Fe3 . C57 . 159.81(17) yes C51 . Fe3 . C58 . 160.77(18) yes C52 . Fe3 . C58 . 124.77(19) yes C53 . Fe3 . C58 . 109.23(19) yes C54 . Fe3 . C58 . 122.77(18) yes C55 . Fe3 . C58 . 157.10(18) yes C51 . Fe3 . C59 . 155.9(2) yes C52 . Fe3 . C59 . 161.7(2) yes C53 . Fe3 . C59 . 125.3(2) yes C54 . Fe3 . C59 . 108.00(19) yes C55 . Fe3 . C59 . 120.40(19) yes C51 . Fe3 . C60 . 120.11(18) yes C52 . Fe3 . C60 . 156.8(2) yes C53 . Fe3 . C60 . 160.6(2) yes C54 . Fe3 . C60 . 123.5(2) yes C55 . Fe3 . C60 . 105.63(18) yes C56 . Fe3 . C57 . 40.3(2) yes C56 . Fe3 . C58 . 67.9(2) yes C57 . Fe3 . C58 . 40.3(2) yes C56 . Fe3 . C59 . 67.6(2) yes C57 . Fe3 . C59 . 67.8(2) yes C58 . Fe3 . C59 . 40.8(2) yes C56 . Fe3 . C60 . 40.3(2) yes C57 . Fe3 . C60 . 67.9(2) yes C58 . Fe3 . C60 . 68.3(2) yes C59 . Fe3 . C60 . 40.3(2) yes C43 . O6 . C61 . 115.0(2) yes C46 . N3 . C50 . 123.8(3) yes C46 . N3 . H3 . 118.1 no C50 . N3 . H3 . 118.1 no O6 . C43 . C44 . 118.6(3) yes O6 . C43 . C48 . 120.2(3) yes C44 . C43 . C48 . 121.1(3) yes C28 . C44 . C43 . 120.9(3) yes C28 . C44 . C45 . 120.3(3) yes C43 . C44 . C45 . 118.6(3) yes C44 . C45 . C46 . 120.9(3) yes C44 . C45 . H451 . 119.5 no C46 . C45 . H451 . 119.5 no N3 . C46 . C45 . 121.0(3) yes N3 . C46 . C47 . 119.3(3) yes C45 . C46 . C47 . 119.7(3) yes C46 . C47 . C48 . 121.2(3) yes C46 . C47 . H471 . 119.4 no C48 . C47 . H471 . 119.4 no C43 . C48 . C47 . 118.1(3) yes C43 . C48 . C49 . 120.9(3) yes C47 . C48 . C49 . 120.8(3) yes C48 . C49 . C65 . 110.4(2) yes C48 . C49 . H491 . 109.2 no C65 . C49 . H491 . 109.2 no C48 . C49 . H492 . 109.2 no C65 . C49 . H492 . 109.2 no H491 . C49 . H492 . 109.5 no O5 . C50 . N3 . 123.0(3) yes O5 . C50 . C51 . 120.3(3) yes N3 . C50 . C51 . 116.7(3) yes Fe3 . C51 . C50 . 121.7(2) yes Fe3 . C51 . C52 . 69.77(19) yes C50 . C51 . C52 . 123.4(3) yes Fe3 . C51 . C55 . 69.37(19) yes C50 . C51 . C55 . 128.7(3) yes C52 . C51 . C55 . 107.7(3) yes Fe3 . C52 . C51 . 68.90(19) yes Fe3 . C52 . C53 . 70.3(2) yes C51 . C52 . C53 . 107.9(3) yes Fe3 . C52 . H521 . 126.3 no C51 . C52 . H521 . 126.1 no C53 . C52 . H521 . 126.1 no Fe3 . C53 . C52 . 69.1(2) yes Fe3 . C53 . C54 . 69.4(2) yes C52 . C53 . C54 . 108.3(3) yes Fe3 . C53 . H531 . 127.3 no C52 . C53 . H531 . 125.8 no C54 . C53 . H531 . 125.8 no Fe3 . C54 . C53 . 70.3(2) yes Fe3 . C54 . C55 . 69.1(2) yes C53 . C54 . C55 . 108.9(3) yes Fe3 . C54 . H541 . 126.6 no C53 . C54 . H541 . 125.5 no C55 . C54 . H541 . 125.5 no Fe3 . C55 . C51 . 69.06(19) yes Fe3 . C55 . C54 . 70.0(2) yes C51 . C55 . C54 . 107.2(3) yes Fe3 . C55 . H551 . 126.1 no C51 . C55 . H551 . 126.4 no C54 . C55 . H551 . 126.4 no Fe3 . C56 . C57 . 70.0(3) yes Fe3 . C56 . C60 . 69.7(3) yes C57 . C56 . C60 . 108.4(4) yes Fe3 . C56 . H561 . 126.0 no C57 . C56 . H561 . 125.8 no C60 . C56 . H561 . 125.8 no Fe3 . C57 . C56 . 69.7(2) yes Fe3 . C57 . C58 . 70.2(3) yes C56 . C57 . C58 . 108.4(4) yes Fe3 . C57 . H571 . 125.9 no C56 . C57 . H571 . 125.8 no C58 . C57 . H571 . 125.8 no Fe3 . C58 . C57 . 69.5(2) yes Fe3 . C58 . C59 . 69.5(2) yes C57 . C58 . C59 . 107.1(4) yes Fe3 . C58 . H581 . 126.1 no C57 . C58 . H581 . 126.5 no C59 . C58 . H581 . 126.5 no Fe3 . C59 . C58 . 69.7(2) yes Fe3 . C59 . C60 . 69.3(2) yes C58 . C59 . C60 . 107.9(4) yes Fe3 . C59 . H591 . 126.6 no C58 . C59 . H591 . 126.0 no C60 . C59 . H591 . 126.0 no Fe3 . C60 . C56 . 70.0(3) yes Fe3 . C60 . C59 . 70.4(3) yes C56 . C60 . C59 . 108.2(4) yes Fe3 . C60 . H601 . 125.2 no C56 . C60 . H601 . 125.9 no C59 . C60 . H601 . 125.9 no O6 . C61 . C62 . 113.1(3) yes O6 . C61 . H611 . 108.6 no C62 . C61 . H611 . 108.6 no O6 . C61 . H612 . 108.6 no C62 . C61 . H612 . 108.6 no H611 . C61 . H612 . 109.5 no C61 . C62 . C63 . 109.8(4) yes C61 . C62 . H621 . 109.4 no C63 . C62 . H621 . 109.4 no C61 . C62 . H622 . 109.4 no C63 . C62 . H622 . 109.4 no H621 . C62 . H622 . 109.5 no C62 . C63 . H631 . 109.5 no C62 . C63 . H632 . 109.5 no H631 . C63 . H632 . 109.5 no C62 . C63 . H633 . 109.5 no H631 . C63 . H633 . 109.5 no H632 . C63 . H633 . 109.5 no C72 . Fe4 . C73 . 41.26(15) yes C72 . Fe4 . C74 . 68.72(15) yes C73 . Fe4 . C74 . 40.50(17) yes C72 . Fe4 . C75 . 68.84(15) yes C73 . Fe4 . C75 . 68.34(18) yes C74 . Fe4 . C75 . 40.3(2) yes C72 . Fe4 . C76 . 41.24(15) yes C73 . Fe4 . C76 . 69.10(17) yes C74 . Fe4 . C76 . 68.45(18) yes C75 . Fe4 . C76 . 40.79(16) yes C72 . Fe4 . C77 . 106.76(17) yes C73 . Fe4 . C77 . 119.85(19) yes C74 . Fe4 . C77 . 155.0(2) yes C75 . Fe4 . C77 . 163.1(2) yes C76 . Fe4 . C77 . 125.32(19) yes C72 . Fe4 . C78 . 120.63(19) yes C73 . Fe4 . C78 . 155.5(2) yes C74 . Fe4 . C78 . 163.1(2) yes C75 . Fe4 . C78 . 126.6(2) yes C76 . Fe4 . C78 . 108.4(2) yes C72 . Fe4 . C79 . 156.3(2) yes C73 . Fe4 . C79 . 161.7(2) yes C74 . Fe4 . C79 . 125.9(2) yes C75 . Fe4 . C79 . 109.1(2) yes C76 . Fe4 . C79 . 121.6(2) yes C72 . Fe4 . C80 . 162.0(2) yes C73 . Fe4 . C80 . 124.7(2) yes C74 . Fe4 . C80 . 107.78(19) yes C75 . Fe4 . C80 . 120.70(19) yes C76 . Fe4 . C80 . 155.6(2) yes C72 . Fe4 . C81 . 123.0(2) yes C73 . Fe4 . C81 . 105.9(2) yes C74 . Fe4 . C81 . 120.4(2) yes C75 . Fe4 . C81 . 156.1(2) yes C76 . Fe4 . C81 . 160.9(2) yes C77 . Fe4 . C78 . 40.4(2) yes C77 . Fe4 . C79 . 68.0(2) yes C78 . Fe4 . C79 . 40.4(2) yes C77 . Fe4 . C80 . 68.5(2) yes C78 . Fe4 . C80 . 67.8(2) yes C79 . Fe4 . C80 . 39.7(3) yes C77 . Fe4 . C81 . 40.0(2) yes C78 . Fe4 . C81 . 68.1(3) yes C79 . Fe4 . C81 . 68.7(3) yes C80 . Fe4 . C81 . 42.3(2) yes C64 . O8 . C82 . 111.9(3) yes C67 . N4 . C71 . 122.4(3) yes C67 . N4 . H4 . 118.8 no C71 . N4 . H4 . 118.8 no O8 . C64 . C65 . 119.5(3) yes O8 . C64 . C69 . 119.2(3) yes C65 . C64 . C69 . 121.3(3) yes C49 . C65 . C64 . 121.7(3) yes C49 . C65 . C66 . 120.1(3) yes C64 . C65 . C66 . 118.1(3) yes C65 . C66 . C67 . 121.1(3) yes C65 . C66 . H661 . 119.5 no C67 . C66 . H661 . 119.5 no N4 . C67 . C66 . 122.3(3) yes N4 . C67 . C68 . 118.2(3) yes C66 . C67 . C68 . 119.4(3) yes C67 . C68 . C69 . 120.7(3) yes C67 . C68 . H681 . 119.6 no C69 . C68 . H681 . 119.6 no C64 . C69 . C68 . 118.9(3) yes C64 . C69 . C70 . 121.6(3) yes C68 . C69 . C70 . 119.4(3) yes C2 . C70 . C69 . 110.4(2) yes C2 . C70 . H701 . 109.2 no C69 . C70 . H701 . 109.2 no C2 . C70 . H702 . 109.2 no C69 . C70 . H702 . 109.2 no H701 . C70 . H702 . 109.5 no O7 . C71 . N4 . 123.6(3) yes O7 . C71 . C72 . 120.3(3) yes N4 . C71 . C72 . 116.1(3) yes Fe4 . C72 . C71 . 123.4(2) yes Fe4 . C72 . C73 . 69.7(2) yes C71 . C72 . C73 . 123.9(3) yes Fe4 . C72 . C76 . 69.9(2) yes C71 . C72 . C76 . 128.4(3) yes C73 . C72 . C76 . 107.7(3) yes Fe4 . C73 . C72 . 69.0(2) yes Fe4 . C73 . C74 . 70.5(3) yes C72 . C73 . C74 . 108.0(4) yes Fe4 . C73 . H731 . 126.0 no C72 . C73 . H731 . 126.0 no C74 . C73 . H731 . 126.0 no Fe4 . C74 . C73 . 68.9(2) yes Fe4 . C74 . C75 . 69.8(2) yes C73 . C74 . C75 . 108.4(3) yes Fe4 . C74 . H741 . 127.1 no C73 . C74 . H741 . 125.8 no C75 . C74 . H741 . 125.8 no Fe4 . C75 . C74 . 70.0(2) yes Fe4 . C75 . C76 . 69.1(2) yes C74 . C75 . C76 . 108.4(4) yes Fe4 . C75 . H751 . 126.6 no C74 . C75 . H751 . 125.8 no C76 . C75 . H751 . 125.8 no Fe4 . C76 . C72 . 68.8(2) yes Fe4 . C76 . C75 . 70.1(2) yes C72 . C76 . C75 . 107.5(4) yes Fe4 . C76 . H761 . 126.4 no C72 . C76 . H761 . 126.2 no C75 . C76 . H761 . 126.2 no Fe4 . C77 . C78 . 70.4(3) yes Fe4 . C77 . C81 . 69.6(3) yes C78 . C77 . C81 . 109.2(5) yes Fe4 . C77 . H771 . 126.2 no C78 . C77 . H771 . 125.4 no C81 . C77 . H771 . 125.4 no Fe4 . C78 . C77 . 69.2(3) yes Fe4 . C78 . C79 . 69.9(3) yes C77 . C78 . C79 . 107.8(5) yes Fe4 . C78 . H781 . 126.4 no C77 . C78 . H781 . 126.1 no C79 . C78 . H781 . 126.1 no Fe4 . C79 . C78 . 69.7(3) yes Fe4 . C79 . C80 . 68.8(3) yes C78 . C79 . C80 . 108.2(5) yes Fe4 . C79 . H791 . 127.2 no C78 . C79 . H791 . 125.9 no C80 . C79 . H791 . 125.9 no Fe4 . C80 . C79 . 71.5(3) yes Fe4 . C80 . C81 . 69.1(3) yes C79 . C80 . C81 . 108.2(5) yes Fe4 . C80 . H801 . 125.1 no C79 . C80 . H801 . 125.9 no C81 . C80 . H801 . 125.9 no Fe4 . C81 . C77 . 70.4(3) yes Fe4 . C81 . C80 . 68.7(3) yes C77 . C81 . C80 . 106.6(5) yes Fe4 . C81 . H811 . 125.8 no C77 . C81 . H811 . 126.7 no C80 . C81 . H811 . 126.7 no O8 . C82 . C83 . 108.5(3) yes O8 . C82 . H821 . 109.7 no C83 . C82 . H821 . 109.7 no O8 . C82 . H822 . 109.7 no C83 . C82 . H822 . 109.7 no H821 . C82 . H822 . 109.5 no C82 . C83 . C84 . 113.5(5) yes C82 . C83 . H831 . 108.5 no C84 . C83 . H831 . 108.5 no C82 . C83 . H832 . 108.5 no C84 . C83 . H832 . 108.5 no H831 . C83 . H832 . 109.5 no C83 . C84 . H841 . 120.0 no C83 . C84 . H842 . 120.0 no H841 . C84 . H842 . 120.0 no C85 . O9 . H5 . 104.2 no O9 . C85 . H851 . 109.5 no O9 . C85 . H852 . 109.5 no H851 . C85 . H852 . 109.5 no O9 . C85 . H853 . 109.5 no H851 . C85 . H853 . 109.5 no H852 . C85 . H853 . 109.5 no C86 . O10 . H6 . 108.3 no O10 . C86 . H861 . 109.5 no O10 . C86 . H862 . 109.5 no H861 . C86 . H862 . 109.5 no O10 . C86 . H863 . 109.5 no H861 . C86 . H863 . 109.5 no H862 . C86 . H863 . 109.5 no C87 . O11 . H7 . 105.7 no O11 . C87 . H871 . 109.5 no O11 . C87 . H872 . 109.5 no H871 . C87 . H872 . 109.5 no O11 . C87 . H873 . 109.5 no H871 . C87 . H873 . 109.5 no H872 . C87 . H873 . 109.5 no Cl1 . C88 . Cl2 . 108.3(3) yes Cl1 . C88 . Cl3 . 109.9(3) yes Cl2 . C88 . Cl3 . 109.4(3) yes Cl1 . C88 . H881 . 109.9 no Cl2 . C88 . H881 . 110.4 no Cl3 . C88 . H881 . 108.8 no Cl4 . C89 . Cl5 . 111.1(3) yes Cl4 . C89 . Cl6 . 115.3(4) yes Cl5 . C89 . Cl6 . 110.8(3) yes Cl4 . C89 . H891 . 104.5 no Cl5 . C89 . H891 . 109.6 no Cl6 . C89 . H891 . 104.9 no Cl7 . C90 . Cl8 . 108.4(3) yes Cl7 . C90 . Cl9 . 111.7(3) yes Cl8 . C90 . Cl9 . 109.6(3) yes Cl7 . C90 . H901 . 108.7 no Cl8 . C90 . H901 . 110.8 no Cl9 . C90 . H901 . 107.5 no Cl7 . C91 . Cl10 . 113.5(6) yes Cl7 . C91 . Cl11 . 104.3(5) yes Cl10 . C91 . Cl11 . 108.1(6) yes Cl7 . C91 . H911 . 109.8 no Cl10 . C91 . H911 . 106.2 no Cl11 . C91 . H911 . 115.1 no #===END data_Receptor_6 _database_code_CSD 216793 _audit_creation_date 02-14-02 _audit_creation_method CRYSTALS_ver_12-03-99 #========================================================================== # Diffractometer details #========================================================================== _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #========================================================================== # General computing #========================================================================== _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed #************************************************************************** _cell_length_a 20.7844(4) _cell_angle_alpha 90 _cell_length_b 9.1206(3) _cell_angle_beta 95.1009(8) _cell_length_c 53.0777(15) _cell_angle_gamma 90 _cell_volume 10021.9 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'C 1 2/c 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Fe ' 0.3010 0.8450 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C110 H154 Fe2 N6 O10 ' _chemical_formula_moiety ' C110 H154 Fe2 N6 O10 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 1832.16 _cell_measurement_reflns_used 45147 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description ' block ' _exptl_crystal_colour ' pale orange ' _exptl_crystal_size_min 0.07 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_max 0.20 _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 3955.099 _exptl_absorpt_coefficient_mu 0.351 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.94 _exptl_absorpt_correction_T_max 0.98 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 45147 _reflns_number_total 11837 _diffrn_reflns_av_R_equivalents 0.061 _diffrn_measured_fraction_theta_max 0.978 _reflns_number_gt 6719 _diffrn_reflns_theta_min 5.15 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -68 _diffrn_reflns_limit_l_max 68 _reflns_limit_h_min -26 _reflns_limit_h_max 26 _reflns_limit_k_min 0 _reflns_limit_k_max 11 _reflns_limit_l_min 0 _reflns_limit_l_max 68 _refine_diff_density_min -0.32 _refine_diff_density_max 0.32 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 6719 _refine_ls_number_parameters 585 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.0472 _refine_ls_goodness_of_fit_ref 1.0915 _refine_ls_shift/su_max 0.005881 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 4 parameters (Carruthers & Watkin , 1979) 5.89 1.65 4.87 1.96 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type C1 0.62533(8) 0.21873(19) 0.25471(3) 0.0179 1.0000 Uani C2 0.61536(8) 0.2872(2) 0.23107(3) 0.0197 1.0000 Uani C3 0.60547(9) 0.4384(2) 0.23055(4) 0.0245 1.0000 Uani C4 0.6049(1) 0.5184(2) 0.25264(4) 0.0278 1.0000 Uani C5 0.61330(9) 0.4481(2) 0.27582(4) 0.0244 1.0000 Uani C6 0.62317(8) 0.2971(2) 0.27718(3) 0.0201 1.0000 Uani C7 0.62757(8) 0.2216(2) 0.30279(3) 0.0211 1.0000 Uani C8 0.50658(8) 0.1880(2) 0.30269(3) 0.0207 1.0000 Uani C9 0.56429(9) 0.2405(2) 0.31501(3) 0.0199 1.0000 Uani C10 0.56181(8) 0.3227(2) 0.33686(3) 0.0204 1.0000 Uani C11 0.50271(9) 0.3575(2) 0.34633(3) 0.0214 1.0000 Uani C12 0.44573(8) 0.3174(2) 0.33218(3) 0.0223 1.0000 Uani C13 0.44748(9) 0.2342(2) 0.31030(3) 0.0213 1.0000 Uani C14 0.38641(8) 0.2008(2) 0.29345(3) 0.0216 1.0000 Uani O1 0.63653(6) 0.06860(14) 0.25593(2) 0.0204 1.0000 Uani C15 0.70238(9) 0.0326(2) 0.25252(4) 0.0244 1.0000 Uani C16 0.71138(9) -0.1303(2) 0.25540(4) 0.0267 1.0000 Uani C17 0.7041(1) -0.1840(2) 0.28202(4) 0.0321 1.0000 Uani O2 0.50732(6) 0.09908(15) 0.28152(2) 0.0247 1.0000 Uani C18 0.5249(1) -0.0498(2) 0.28772(4) 0.0312 1.0000 Uani C19 0.47248(11) -0.1377(3) 0.29900(5) 0.0359 1.0000 Uani C20 0.49812(13) -0.2870(3) 0.30802(6) 0.0464 1.0000 Uani N1 0.50560(8) 0.4327(2) 0.36952(3) 0.0266 1.0000 Uani C21 0.45411(9) 0.4733(2) 0.38267(4) 0.0247 1.0000 Uani O3 0.39717(7) 0.46178(18) 0.37449(3) 0.0334 1.0000 Uani N2 0.47301(9) 0.5284(2) 0.40582(3) 0.0262 1.0000 Uani C22 0.4259(1) 0.5840(2) 0.42210(4) 0.0257 1.0000 Uani Fe1 0.433355(14) 0.30706(4) 0.459995(6) 0.0294 1.0000 Uani C23 0.39349(9) 0.4712(2) 0.43732(4) 0.0263 1.0000 Uani C24 0.37803(11) 0.4908(3) 0.46275(4) 0.0360 1.0000 Uani C25 0.34438(11) 0.3633(3) 0.47009(5) 0.0418 1.0000 Uani C26 0.33848(11) 0.2656(3) 0.44933(5) 0.0417 1.0000 Uani C27 0.3686(1) 0.3316(3) 0.42918(4) 0.0346 1.0000 Uani C28 0.52744(12) 0.2780(3) 0.45295(6) 0.0551 1.0000 Uani C29 0.52454(13) 0.3404(4) 0.47688(6) 0.0575 1.0000 Uani C30 0.49099(14) 0.2453(4) 0.49165(6) 0.0614 1.0000 Uani C31 0.47207(13) 0.1237(3) 0.47701(7) 0.0567 1.0000 Uani C32 0.49430(14) 0.1399(3) 0.45290(7) 0.0594 1.0000 Uani O4 0.63509(8) 0.3923(2) 0.39611(3) 0.0426 1.0000 Uani O5 0.60489(8) 0.57557(18) 0.42023(3) 0.0418 1.0000 Uani C33 0.6415(1) 0.4721(2) 0.41545(4) 0.0316 1.0000 Uani C34 0.6980(1) 0.4395(2) 0.43476(4) 0.0264 1.0000 Uani C35 0.75442(11) 0.3762(2) 0.42790(4) 0.0311 1.0000 Uani C36 0.80480(11) 0.3440(3) 0.44586(4) 0.0361 1.0000 Uani C37 0.79823(12) 0.3707(3) 0.47122(4) 0.0387 1.0000 Uani C38 0.74222(12) 0.4327(3) 0.47838(4) 0.0387 1.0000 Uani C39 0.69257(11) 0.4698(3) 0.46027(4) 0.0337 1.0000 Uani N3 0.67440(8) -0.07123(18) 0.38635(3) 0.0228 1.0000 Uani C40 0.6102(1) -0.0045(2) 0.37636(4) 0.0279 1.0000 Uani C41 0.55061(11) -0.0916(3) 0.38142(4) 0.0359 1.0000 Uani C42 0.49088(12) 0.0010(3) 0.37374(6) 0.0534 1.0000 Uani C43 0.42951(15) -0.0828(5) 0.3767(1) 0.0940 1.0000 Uani C44 0.67744(9) -0.0924(2) 0.41497(3) 0.0246 1.0000 Uani C45 0.65604(11) 0.0408(2) 0.42937(4) 0.0302 1.0000 Uani C46 0.67500(11) 0.0232(3) 0.45767(4) 0.0360 1.0000 Uani C47 0.64308(16) -0.1064(3) 0.46925(5) 0.0514 1.0000 Uani C48 0.68171(9) -0.2198(2) 0.37392(4) 0.0249 1.0000 Uani C49 0.7450(1) -0.2979(2) 0.38107(4) 0.0287 1.0000 Uani C50 0.74913(11) -0.4369(2) 0.36535(4) 0.0325 1.0000 Uani C51 0.7582(2) -0.4072(3) 0.33800(6) 0.0780 1.0000 Uani C52 0.7278(1) 0.0341(2) 0.38035(4) 0.0257 1.0000 Uani C53 0.7431(1) 0.0404(2) 0.35293(4) 0.0274 1.0000 Uani C54 0.7847(1) 0.1744(2) 0.34882(4) 0.0301 1.0000 Uani C55 0.81131(11) 0.1759(3) 0.32311(5) 0.0390 1.0000 Uani H1 0.5422(13) 0.435(3) 0.3778(5) 0.033(6) 1.0000 Uiso H2 0.5107(12) 0.540(2) 0.4104(4) 0.021(6) 1.0000 Uiso H31 0.5987 0.4898 0.2139 0.0293 1.0000 Uiso H41 0.5983 0.6270 0.2519 0.0332 1.0000 Uiso H51 0.6123 0.5063 0.2918 0.0293 1.0000 Uiso H71 0.6637 0.2658 0.3140 0.0252 1.0000 Uiso H72 0.6361 0.1147 0.3005 0.0252 1.0000 Uiso H101 0.6030 0.3580 0.3461 0.0243 1.0000 Uiso H121 0.4032 0.3488 0.3378 0.0268 1.0000 Uiso H141 0.3480 0.2278 0.3026 0.0259 1.0000 Uiso H142 0.3850 0.0937 0.2895 0.0259 1.0000 Uiso H151 0.7318 0.0846 0.2655 0.0292 1.0000 Uiso H152 0.7127 0.0634 0.2353 0.0292 1.0000 Uiso H161 0.7556 -0.1563 0.2509 0.0320 1.0000 Uiso H162 0.6784 -0.1807 0.2435 0.0320 1.0000 Uiso H171 0.7106 -0.2926 0.2828 0.0386 1.0000 Uiso H172 0.7371 -0.1352 0.2941 0.0386 1.0000 Uiso H173 0.6599 -0.1597 0.2868 0.0386 1.0000 Uiso H181 0.5638 -0.0483 0.3002 0.0378 1.0000 Uiso H182 0.5357 -0.1001 0.2719 0.0378 1.0000 Uiso H191 0.4574 -0.0827 0.3137 0.0433 1.0000 Uiso H192 0.4355 -0.1520 0.2859 0.0433 1.0000 Uiso H201 0.4630 -0.3432 0.3154 0.0556 1.0000 Uiso H202 0.5351 -0.2733 0.3212 0.0556 1.0000 Uiso H203 0.5132 -0.3426 0.2934 0.0556 1.0000 Uiso H221 0.4484 0.6552 0.4342 0.0309 1.0000 Uiso H222 0.3915 0.6361 0.4112 0.0309 1.0000 Uiso H241 0.3889 0.5787 0.4736 0.0437 1.0000 Uiso H251 0.3279 0.3462 0.4870 0.0512 1.0000 Uiso H261 0.3169 0.1675 0.4489 0.0499 1.0000 Uiso H271 0.3719 0.2875 0.4121 0.0410 1.0000 Uiso H281 0.5487 0.3216 0.4385 0.0667 1.0000 Uiso H291 0.5434 0.4371 0.4825 0.0678 1.0000 Uiso H301 0.4821 0.2617 0.5096 0.0729 1.0000 Uiso H311 0.4468 0.0385 0.4827 0.0681 1.0000 Uiso H321 0.4882 0.0690 0.4385 0.0717 1.0000 Uiso H351 0.7588 0.3534 0.4097 0.0371 1.0000 Uiso H361 0.8459 0.3016 0.4406 0.0431 1.0000 Uiso H371 0.8341 0.3450 0.4843 0.0455 1.0000 Uiso H381 0.7373 0.4511 0.4967 0.0462 1.0000 Uiso H391 0.6528 0.5184 0.4655 0.0404 1.0000 Uiso H401 0.6068 0.0943 0.3843 0.0332 1.0000 Uiso H402 0.6105 0.0070 0.3576 0.0332 1.0000 Uiso H411 0.5520 -0.1161 0.3998 0.0428 1.0000 Uiso H412 0.5490 -0.1843 0.3713 0.0428 1.0000 Uiso H421 0.4917 0.0905 0.3847 0.0637 1.0000 Uiso H422 0.4916 0.0308 0.3556 0.0637 1.0000 Uiso H431 0.3914 -0.0192 0.3716 0.1120 1.0000 Uiso H432 0.4282 -0.1126 0.3948 0.1120 1.0000 Uiso H433 0.4282 -0.1723 0.3658 0.1120 1.0000 Uiso H441 0.7231 -0.1158 0.4213 0.0293 1.0000 Uiso H442 0.6489 -0.1767 0.4186 0.0293 1.0000 Uiso H451 0.6772 0.1305 0.4231 0.0365 1.0000 Uiso H452 0.6081 0.0512 0.4264 0.0365 1.0000 Uiso H461 0.7229 0.0101 0.4603 0.0433 1.0000 Uiso H462 0.6624 0.1143 0.4665 0.0433 1.0000 Uiso H471 0.6574 -0.1118 0.4877 0.0621 1.0000 Uiso H472 0.6556 -0.1986 0.4608 0.0621 1.0000 Uiso H473 0.5951 -0.0944 0.4669 0.0621 1.0000 Uiso H481 0.6459 -0.2844 0.3787 0.0297 1.0000 Uiso H482 0.6776 -0.2050 0.3552 0.0297 1.0000 Uiso H491 0.7477 -0.3244 0.3994 0.0343 1.0000 Uiso H492 0.7817 -0.2314 0.3779 0.0343 1.0000 Uiso H501 0.7865 -0.4966 0.3727 0.0396 1.0000 Uiso H502 0.7083 -0.4938 0.3662 0.0396 1.0000 Uiso H511 0.7606 -0.5023 0.3287 0.0967 1.0000 Uiso H512 0.7992 -0.3511 0.3368 0.0967 1.0000 Uiso H513 0.7209 -0.3484 0.3303 0.0967 1.0000 Uiso H521 0.7681 0.0046 0.3908 0.0305 1.0000 Uiso H522 0.7147 0.1348 0.3854 0.0305 1.0000 Uiso H531 0.7670 -0.0503 0.3487 0.0329 1.0000 Uiso H532 0.7019 0.0471 0.3417 0.0329 1.0000 Uiso H541 0.8218 0.1755 0.3622 0.0361 1.0000 Uiso H542 0.7579 0.2644 0.3504 0.0361 1.0000 Uiso H551 0.8381 0.2660 0.3215 0.0475 1.0000 Uiso H552 0.8386 0.0869 0.3213 0.0475 1.0000 Uiso H553 0.7747 0.1759 0.3095 0.0475 1.0000 Uiso 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 C1 0.0134(7) 0.0175(9) 0.0227(9) 0.0018(7) 0.0011(6) -0.0006(6) C2 0.0148(8) 0.025(1) 0.0196(9) 0.0007(7) 0.0012(6) 0.0012(7) C3 0.0256(9) 0.026(1) 0.0214(9) 0.0064(8) 0.0003(7) -0.0005(7) C4 0.033(1) 0.0184(9) 0.0319(11) 0.0010(8) 0.0014(8) 0.0011(8) C5 0.0242(9) 0.026(1) 0.023(1) -0.0053(8) 0.0014(7) -0.0021(7) C6 0.0156(8) 0.0225(9) 0.0221(9) 0.0025(7) 0.0017(6) -0.0008(7) C7 0.0193(8) 0.0262(11) 0.0176(9) 0.0001(7) 0.0002(6) 0.0001(7) C8 0.0231(9) 0.0243(9) 0.0149(8) 0.0018(8) 0.0023(6) -0.0000(8) C9 0.0212(8) 0.0227(9) 0.0158(8) 0.0039(7) 0.0016(6) 0.0025(7) C10 0.0200(8) 0.0237(9) 0.0170(8) 0.0031(7) -0.0015(6) -0.0008(7) C11 0.0264(9) 0.0224(9) 0.0154(9) 0.0030(7) 0.0024(7) 0.0021(7) C12 0.0209(8) 0.028(1) 0.0184(8) 0.0014(8) 0.0025(6) 0.0035(8) C13 0.0217(9) 0.024(1) 0.0176(9) 0.0035(7) 0.0004(7) -0.0017(7) C14 0.0206(8) 0.026(1) 0.0180(8) 0.0003(8) 0.0015(6) -0.0027(7) O1 0.0176(6) 0.0199(7) 0.0240(6) 0.0002(5) 0.0035(5) 0.0028(5) C15 0.0179(9) 0.026(1) 0.029(1) 0.0032(8) 0.0019(7) 0.0027(7) C16 0.0230(9) 0.025(1) 0.0322(11) -0.0012(8) 0.0020(7) 0.0041(8) C17 0.0361(11) 0.025(1) 0.0351(11) 0.0043(9) 0.0032(8) 0.0067(9) O2 0.0252(6) 0.0300(8) 0.0193(6) -0.0050(6) 0.0034(5) -0.0002(6) C18 0.029(1) 0.0286(11) 0.0370(12) -0.0088(9) 0.0070(8) 0.0014(8) C19 0.0301(11) 0.0325(11) 0.0456(13) -0.004(1) 0.0062(9) -0.0021(9) C20 0.0434(13) 0.0274(13) 0.0682(18) -0.0009(11) 0.0039(12) -0.003(1) N1 0.0232(8) 0.037(1) 0.0190(8) -0.0047(7) 0.0005(6) 0.0031(7) C21 0.029(1) 0.026(1) 0.0190(9) 0.0003(8) 0.0022(7) 0.0045(8) O3 0.0249(7) 0.052(1) 0.0226(7) -0.0075(7) -0.0021(5) 0.0080(6) N2 0.0249(9) 0.036(1) 0.0181(8) -0.0048(7) 0.0014(6) 0.0009(7) C22 0.034(1) 0.023(1) 0.0204(9) -0.0028(8) 0.0044(7) 0.0056(8) Fe1 0.02555(15) 0.03083(17) 0.03215(17) 0.00713(13) 0.00371(11) 0.00675(12) C23 0.0254(9) 0.0288(11) 0.025(1) 0.0010(8) 0.0020(7) 0.0088(8) C24 0.0412(12) 0.0378(12) 0.0303(11) 0.0066(9) 0.0098(9) 0.017(1) C25 0.0343(12) 0.0508(14) 0.0429(13) 0.0217(11) 0.018(1) 0.016(1) C26 0.024(1) 0.0447(14) 0.0560(16) 0.0159(12) 0.0015(9) 0.0014(9) C27 0.0305(11) 0.0379(13) 0.0341(11) 0.002(1) -0.0043(8) 0.0012(9) C28 0.0278(11) 0.0649(19) 0.0740(19) 0.0347(15) 0.0126(11) 0.0181(12) C29 0.0326(13) 0.0649(19) 0.072(2) 0.0053(15) -0.0115(12) 0.0005(12) C30 0.0405(14) 0.089(2) 0.0525(17) 0.0271(17) -0.0080(12) 0.0098(15) C31 0.0382(13) 0.0488(16) 0.083(2) 0.0345(16) 0.0063(13) 0.0111(12) C32 0.0466(15) 0.0531(17) 0.080(2) 0.0013(15) 0.0118(14) 0.0261(13) O4 0.0373(9) 0.0615(11) 0.0273(8) 0.0002(8) -0.0060(6) -0.0103(8) O5 0.0315(8) 0.0352(9) 0.0563(11) 0.0079(8) -0.0097(7) -0.0032(7) C33 0.0302(11) 0.0325(12) 0.0309(11) 0.0093(9) -0.0028(8) -0.0108(9) C34 0.030(1) 0.020(1) 0.0282(11) 0.0029(8) -0.0021(8) -0.0061(8) C35 0.0385(11) 0.0285(11) 0.0258(11) -0.0025(9) 0.0010(8) -0.0014(9) C36 0.0394(12) 0.0330(12) 0.0353(12) -0.0039(9) 0.0007(9) 0.0103(9) C37 0.0425(13) 0.0389(13) 0.0323(12) 0.001(1) -0.0101(9) 0.008(1) C38 0.0452(13) 0.0467(14) 0.0234(11) -0.004(1) -0.0006(9) 0.0021(11) C39 0.0335(11) 0.0370(12) 0.0305(11) -0.0024(9) 0.0032(8) 0.0013(9) N3 0.0269(8) 0.0209(8) 0.0201(8) 0.0012(6) -0.0010(6) 0.0017(6) C40 0.029(1) 0.027(1) 0.026(1) 0.0039(8) -0.0023(7) 0.0049(8) C41 0.027(1) 0.0386(13) 0.0413(13) 0.009(1) -0.0008(9) 0.0014(9) C42 0.0289(12) 0.0615(18) 0.0689(19) 0.0291(15) -0.0003(11) 0.0050(12) C43 0.0286(15) 0.094(3) 0.157(4) 0.058(3) -0.0024(18) 0.0001(16) C44 0.030(1) 0.023(1) 0.0205(9) 0.0033(7) -0.0012(7) -0.0006(8) C45 0.0424(12) 0.023(1) 0.026(1) 0.0006(8) 0.0070(8) 0.0010(8) C46 0.0418(13) 0.0402(13) 0.0263(11) -0.0042(9) 0.0050(9) 0.003(1) C47 0.0798(19) 0.0454(16) 0.0299(12) 0.0060(11) 0.0103(12) -0.0001(14) C48 0.029(1) 0.021(1) 0.025(1) -0.0009(7) -0.0008(7) -0.0036(7) C49 0.033(1) 0.022(1) 0.031(1) -0.0015(8) 0.0008(8) 0.0005(8) C50 0.0422(12) 0.0246(11) 0.0321(11) 0.0034(9) 0.0105(9) 0.0040(9) C51 0.160(4) 0.0368(16) 0.0450(16) 0.0050(13) 0.052(2) 0.0189(19) C52 0.031(1) 0.023(1) 0.023(1) 0.0022(8) -0.0013(7) -0.0043(8) C53 0.031(1) 0.0267(11) 0.024(1) 0.0003(8) 0.0018(8) 0.0005(8) C54 0.031(1) 0.0289(11) 0.0307(11) 0.0045(9) 0.0017(8) -0.0002(8) C55 0.0354(11) 0.0427(14) 0.0405(12) 0.0043(11) 0.0119(9) -0.001(1) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C2 . 1.400(2) yes C1 . C6 . 1.395(3) yes C1 . O1 . 1.389(2) yes C2 . C3 . 1.394(3) yes C2 . C14 5_655 1.519(2) yes C3 . C4 . 1.383(3) yes C3 . H31 . 1.0000 no C4 . C5 . 1.385(3) yes C4 . H41 . 1.000 no C5 . C6 . 1.393(3) yes C5 . H51 . 1.0000 no C6 . C7 . 1.519(3) yes C7 . C9 . 1.527(2) yes C7 . H71 . 1.0000 no C7 . H72 . 1.0000 no C8 . C9 . 1.398(3) yes C8 . C13 . 1.392(3) yes C8 . O2 . 1.387(2) yes C9 . C10 . 1.386(3) yes C10 . C11 . 1.405(3) yes C10 . H101 . 1.0000 no C11 . C12 . 1.394(3) yes C11 . N1 . 1.406(3) yes C12 . C13 . 1.391(3) yes C12 . H121 . 1.0000 no C13 . C14 . 1.517(2) yes C14 . H141 . 1.0000 no C14 . H142 . 1.000 no O1 . C15 . 1.434(2) yes C15 . C16 . 1.504(3) yes C15 . H151 . 1.0000 no C15 . H152 . 1.000 no C16 . C17 . 1.516(3) yes C16 . H161 . 1.0000 no C16 . H162 . 1.000 no C17 . H171 . 1.000 no C17 . H172 . 1.000 no C17 . H173 . 1.000 no O2 . C18 . 1.437(3) yes C18 . C19 . 1.517(3) yes C18 . H181 . 1.000 no C18 . H182 . 1.000 no C19 . C20 . 1.524(3) yes C19 . H191 . 1.000 no C19 . H192 . 1.000 no C20 . H201 . 1.000 no C20 . H202 . 1.000 no C20 . H203 . 1.000 no N1 . C21 . 1.379(3) yes N1 . H1 . 0.84(3) yes C21 . O3 . 1.228(2) yes C21 . N2 . 1.353(3) yes N2 . C22 . 1.454(2) yes N2 . H2 . 0.81(2) yes C22 . C23 . 1.503(3) yes C22 . H221 . 1.000 no C22 . H222 . 1.000 no Fe1 . C23 . 2.049(2) yes Fe1 . C24 . 2.045(2) yes Fe1 . C25 . 2.036(2) yes Fe1 . C26 . 2.038(2) yes Fe1 . C27 . 2.036(2) yes Fe1 . C28 . 2.041(2) yes Fe1 . C29 . 2.046(3) yes Fe1 . C30 . 2.054(3) yes Fe1 . C31 . 2.033(3) yes Fe1 . C32 . 2.039(3) yes C23 . C24 . 1.426(3) yes C23 . C27 . 1.427(3) yes C24 . C25 . 1.429(4) yes C24 . H241 . 1.000 no C25 . C26 . 1.414(4) yes C25 . H251 . 1.000 no C26 . C27 . 1.420(3) yes C26 . H261 . 1.000 no C27 . H271 . 1.000 no C28 . C29 . 1.398(5) yes C28 . C32 . 1.436(5) yes C28 . H281 . 1.000 no C29 . C30 . 1.396(5) yes C29 . H291 . 1.000 no C30 . C31 . 1.390(5) yes C30 . H301 . 1.000 no C31 . C32 . 1.407(5) yes C31 . H311 . 1.000 no C32 . H321 . 1.000 no O4 . C33 . 1.256(3) yes O5 . C33 . 1.253(3) yes C33 . C34 . 1.518(3) yes C34 . C35 . 1.384(3) yes C34 . C39 . 1.396(3) yes C35 . C36 . 1.383(3) yes C35 . H351 . 1.000 no C36 . C37 . 1.387(3) yes C36 . H361 . 1.000 no C37 . C38 . 1.378(3) yes C37 . H371 . 1.000 no C38 . C39 . 1.388(3) yes C38 . H381 . 1.000 no C39 . H391 . 1.000 no N3 . C40 . 1.518(2) yes N3 . C44 . 1.527(2) yes N3 . C48 . 1.521(2) yes N3 . C52 . 1.522(2) yes C40 . C41 . 1.516(3) yes C40 . H401 . 1.000 no C40 . H402 . 1.000 no C41 . C42 . 1.527(3) yes C41 . H411 . 1.000 no C41 . H412 . 1.000 no C42 . C43 . 1.508(4) yes C42 . H421 . 1.000 no C42 . H422 . 1.000 no C43 . H431 . 1.000 no C43 . H432 . 1.000 no C43 . H433 . 1.000 no C44 . C45 . 1.523(3) yes C44 . H441 . 1.0000 no C44 . H442 . 1.0000 no C45 . C46 . 1.527(3) yes C45 . H451 . 1.000 no C45 . H452 . 1.000 no C46 . C47 . 1.512(4) yes C46 . H461 . 1.000 no C46 . H462 . 1.000 no C47 . H471 . 1.000 no C47 . H472 . 1.000 no C47 . H473 . 1.000 no C48 . C49 . 1.514(3) yes C48 . H481 . 1.0000 no C48 . H482 . 1.000 no C49 . C50 . 1.525(3) yes C49 . H491 . 1.000 no C49 . H492 . 1.000 no C50 . C51 . 1.505(3) yes C50 . H501 . 1.000 no C50 . H502 . 1.000 no C51 . H511 . 1.000 no C51 . H512 . 1.000 no C51 . H513 . 1.000 no C52 . C53 . 1.519(3) yes C52 . H521 . 1.0000 no C52 . H522 . 1.000 no C53 . C54 . 1.524(3) yes C53 . H531 . 1.000 no C53 . H532 . 1.000 no C54 . C55 . 1.517(3) yes C54 . H541 . 1.000 no C54 . H542 . 1.000 no C55 . H551 . 1.000 no C55 . H552 . 1.000 no C55 . H553 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 . C6 . 121.62(17) yes C2 . C1 . O1 . 119.48(16) yes C6 . C1 . O1 . 118.90(15) yes C1 . C2 . C3 . 117.96(17) yes C1 . C2 . C14 5_655 121.80(17) yes C3 . C2 . C14 5_655 120.23(16) yes C2 . C3 . C4 . 121.20(17) yes C2 . C3 . H31 . 119.40 no C4 . C3 . H31 . 119.40 no C3 . C4 . C5 . 119.93(18) yes C3 . C4 . H41 . 120.0 no C5 . C4 . H41 . 120.0 no C4 . C5 . C6 . 120.68(18) yes C4 . C5 . H51 . 119.66 no C6 . C5 . H51 . 119.66 no C1 . C6 . C5 . 118.57(17) yes C1 . C6 . C7 . 121.91(17) yes C5 . C6 . C7 . 119.43(17) yes C6 . C7 . C9 . 110.06(14) yes C6 . C7 . H71 . 109.32 no C9 . C7 . H71 . 109.32 no C6 . C7 . H72 . 109.32 no C9 . C7 . H72 . 109.32 no H71 . C7 . H72 . 109.47 no C9 . C8 . C13 . 120.24(17) yes C9 . C8 . O2 . 120.53(16) yes C13 . C8 . O2 . 119.04(16) yes C7 . C9 . C8 . 119.89(16) yes C7 . C9 . C10 . 120.93(16) yes C8 . C9 . C10 . 118.82(16) yes C9 . C10 . C11 . 121.38(16) yes C9 . C10 . H101 . 119.31 no C11 . C10 . H101 . 119.31 no C10 . C11 . C12 . 118.43(17) yes C10 . C11 . N1 . 116.94(17) yes C12 . C11 . N1 . 124.62(17) yes C11 . C12 . C13 . 120.62(16) yes C11 . C12 . H121 . 119.69 no C13 . C12 . H121 . 119.69 no C8 . C13 . C12 . 119.78(17) yes C8 . C13 . C14 . 118.83(16) yes C12 . C13 . C14 . 121.26(16) yes C2 5_655 C14 . C13 . 110.87(15) yes C2 5_655 C14 . H141 . 109.12 no C13 . C14 . H141 . 109.12 no C2 5_655 C14 . H142 . 109.12 no C13 . C14 . H142 . 109.12 no H141 . C14 . H142 . 109.47 no C1 . O1 . C15 . 112.16(13) yes O1 . C15 . C16 . 108.95(15) yes O1 . C15 . H151 . 109.60 no C16 . C15 . H151 . 109.60 no O1 . C15 . H152 . 109.60 no C16 . C15 . H152 . 109.60 no H151 . C15 . H152 . 109.47 no C15 . C16 . C17 . 113.08(17) yes C15 . C16 . H161 . 108.56 no C17 . C16 . H161 . 108.56 no C15 . C16 . H162 . 108.56 no C17 . C16 . H162 . 108.56 no H161 . C16 . H162 . 109.47 no C16 . C17 . H171 . 109.47 no C16 . C17 . H172 . 109.47 no H171 . C17 . H172 . 109.48 no C16 . C17 . H173 . 109.47 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.5 no C8 . O2 . C18 . 112.85(15) yes O2 . C18 . C19 . 114.41(17) yes O2 . C18 . H181 . 108.22 no C19 . C18 . H181 . 108.2 no O2 . C18 . H182 . 108.22 no C19 . C18 . H182 . 108.22 no H181 . C18 . H182 . 109.47 no C18 . C19 . C20 . 110.67(18) yes C18 . C19 . H191 . 109.17 no C20 . C19 . H191 . 109.2 no C18 . C19 . H192 . 109.2 no C20 . C19 . H192 . 109.2 no H191 . C19 . H192 . 109.5 no C19 . C20 . H201 . 109.5 no C19 . C20 . H202 . 109.5 no H201 . C20 . H202 . 109.5 no C19 . C20 . H203 . 109.5 no H201 . C20 . H203 . 109.5 no H202 . C20 . H203 . 109.5 no C11 . N1 . C21 . 126.82(17) yes C11 . N1 . H1 . 116.0(17) yes C21 . N1 . H1 . 115.5(17) yes N1 . C21 . O3 . 124.39(18) yes N1 . C21 . N2 . 112.55(17) yes O3 . C21 . N2 . 123.06(18) yes C21 . N2 . C22 . 120.83(17) yes C21 . N2 . H2 . 121.2(16) yes C22 . N2 . H2 . 117.6(16) yes N2 . C22 . C23 . 116.00(17) yes N2 . C22 . H221 . 107.81 no C23 . C22 . H221 . 107.82 no N2 . C22 . H222 . 107.81 no C23 . C22 . H222 . 107.82 no H221 . C22 . H222 . 109.47 no C23 . Fe1 . C24 . 40.76(8) yes C23 . Fe1 . C25 . 68.97(8) yes C24 . Fe1 . C25 . 41.0(1) yes C23 . Fe1 . C26 . 68.99(9) yes C24 . Fe1 . C26 . 68.62(11) yes C25 . Fe1 . C26 . 40.61(11) yes C23 . Fe1 . C27 . 40.88(9) yes C24 . Fe1 . C27 . 68.4(1) yes C25 . Fe1 . C27 . 68.5(1) yes C26 . Fe1 . C27 . 40.8(1) yes C23 . Fe1 . C28 . 109.35(9) yes C24 . Fe1 . C28 . 132.34(11) yes C25 . Fe1 . C28 . 171.27(13) yes C26 . Fe1 . C28 . 147.62(13) yes C27 . Fe1 . C28 . 116.29(11) yes C23 . Fe1 . C29 . 117.34(11) yes C24 . Fe1 . C29 . 110.60(12) yes C25 . Fe1 . C29 . 132.44(13) yes C26 . Fe1 . C29 . 170.07(12) yes C27 . Fe1 . C29 . 148.87(12) yes C23 . Fe1 . C30 . 148.98(13) yes C24 . Fe1 . C30 . 117.22(13) yes C25 . Fe1 . C30 . 109.35(11) yes C26 . Fe1 . C30 . 131.00(11) yes C27 . Fe1 . C30 . 169.50(12) yes C23 . Fe1 . C31 . 170.26(12) yes C24 . Fe1 . C31 . 147.73(12) yes C25 . Fe1 . C31 . 115.1(1) yes C26 . Fe1 . C31 . 107.82(11) yes C27 . Fe1 . C31 . 130.91(12) yes C23 . Fe1 . C32 . 131.56(11) yes C24 . Fe1 . C32 . 171.36(12) yes C25 . Fe1 . C32 . 146.19(12) yes C26 . Fe1 . C32 . 114.32(12) yes C27 . Fe1 . C32 . 108.12(12) yes C28 . Fe1 . C29 . 40.00(13) yes C28 . Fe1 . C30 . 67.38(12) yes C29 . Fe1 . C30 . 39.83(13) yes C28 . Fe1 . C31 . 68.08(11) yes C29 . Fe1 . C31 . 67.22(13) yes C30 . Fe1 . C31 . 39.78(14) yes C28 . Fe1 . C32 . 41.22(13) yes C29 . Fe1 . C32 . 68.00(14) yes C30 . Fe1 . C32 . 67.61(14) yes C31 . Fe1 . C32 . 40.42(13) yes C22 . C23 . Fe1 . 129.67(14) yes C22 . C23 . C24 . 124.90(19) yes Fe1 . C23 . C24 . 69.47(12) yes C22 . C23 . C27 . 127.97(18) yes Fe1 . C23 . C27 . 69.04(12) yes C24 . C23 . C27 . 107.00(19) yes Fe1 . C24 . C23 . 69.77(12) yes Fe1 . C24 . C25 . 69.17(13) yes C23 . C24 . C25 . 108.2(2) yes Fe1 . C24 . H241 . 126.75 no C23 . C24 . H241 . 125.9 no C25 . C24 . H241 . 125.9 no Fe1 . C25 . C24 . 69.85(12) yes Fe1 . C25 . C26 . 69.76(13) yes C24 . C25 . C26 . 108.1(2) yes Fe1 . C25 . H251 . 126.03 no C24 . C25 . H251 . 125.9 no C26 . C25 . H251 . 125.9 no Fe1 . C26 . C25 . 69.63(14) yes Fe1 . C26 . C27 . 69.51(12) yes C25 . C26 . C27 . 107.8(2) yes Fe1 . C26 . H261 . 126.35 no C25 . C26 . H261 . 126.1 no C27 . C26 . H261 . 126.1 no Fe1 . C27 . C23 . 70.08(11) yes Fe1 . C27 . C26 . 69.68(13) yes C23 . C27 . C26 . 108.8(2) yes Fe1 . C27 . H271 . 126.23 no C23 . C27 . H271 . 125.6 no C26 . C27 . H271 . 125.6 no Fe1 . C28 . C29 . 70.20(15) yes Fe1 . C28 . C32 . 69.32(14) yes C29 . C28 . C32 . 107.4(3) yes Fe1 . C28 . H281 . 125.77 no C29 . C28 . H281 . 126.3 no C32 . C28 . H281 . 126.3 no Fe1 . C29 . C28 . 69.79(15) yes Fe1 . C29 . C30 . 70.38(16) yes C28 . C29 . C30 . 108.7(3) yes Fe1 . C29 . H291 . 125.8 no C28 . C29 . H291 . 125.6 no C30 . C29 . H291 . 125.6 no Fe1 . C30 . C29 . 69.79(16) yes Fe1 . C30 . C31 . 69.29(16) yes C29 . C30 . C31 . 108.2(3) yes Fe1 . C30 . H301 . 126.6 no C29 . C30 . H301 . 125.9 no C31 . C30 . H301 . 125.9 no Fe1 . C31 . C30 . 70.92(16) yes Fe1 . C31 . C32 . 70.02(15) yes C30 . C31 . C32 . 109.0(3) yes Fe1 . C31 . H311 . 125.1 no C30 . C31 . H311 . 125.5 no C32 . C31 . H311 . 125.5 no Fe1 . C32 . C28 . 69.46(15) yes Fe1 . C32 . C31 . 69.55(15) yes C28 . C32 . C31 . 106.7(3) yes Fe1 . C32 . H321 . 125.9 no C28 . C32 . H321 . 126.7 no C31 . C32 . H321 . 126.7 no O4 . C33 . O5 . 125.4(2) yes O4 . C33 . C34 . 117.3(2) yes O5 . C33 . C34 . 117.28(19) yes C33 . C34 . C35 . 121.76(19) yes C33 . C34 . C39 . 119.45(19) yes C35 . C34 . C39 . 118.76(19) yes C34 . C35 . C36 . 120.95(19) yes C34 . C35 . H351 . 119.5 no C36 . C35 . H351 . 119.5 no C35 . C36 . C37 . 119.9(2) yes C35 . C36 . H361 . 120.1 no C37 . C36 . H361 . 120.1 no C36 . C37 . C38 . 119.9(2) yes C36 . C37 . H371 . 120.1 no C38 . C37 . H371 . 120.1 no C37 . C38 . C39 . 120.2(2) yes C37 . C38 . H381 . 119.9 no C39 . C38 . H381 . 119.9 no C34 . C39 . C38 . 120.3(2) yes C34 . C39 . H391 . 119.9 no C38 . C39 . H391 . 119.9 no C40 . N3 . C44 . 110.83(14) yes C40 . N3 . C48 . 108.94(15) yes C44 . N3 . C48 . 108.79(14) yes C40 . N3 . C52 . 107.91(14) yes C44 . N3 . C52 . 108.74(14) yes C48 . N3 . C52 . 111.65(14) yes N3 . C40 . C41 . 115.73(17) yes N3 . C40 . H401 . 107.88 no C41 . C40 . H401 . 107.88 no N3 . C40 . H402 . 107.88 no C41 . C40 . H402 . 107.88 no H401 . C40 . H402 . 109.47 no C40 . C41 . C42 . 108.69(19) yes C40 . C41 . H411 . 109.67 no C42 . C41 . H411 . 109.7 no C40 . C41 . H412 . 109.7 no C42 . C41 . H412 . 109.7 no H411 . C41 . H412 . 109.5 no C41 . C42 . C43 . 111.5(2) yes C41 . C42 . H421 . 109.0 no C43 . C42 . H421 . 109.0 no C41 . C42 . H422 . 109.0 no C43 . C42 . H422 . 109.0 no H421 . C42 . H422 . 109.5 no C42 . C43 . H431 . 109.5 no C42 . C43 . H432 . 109.5 no H431 . C43 . H432 . 109.5 no C42 . C43 . H433 . 109.5 no H431 . C43 . H433 . 109.5 no H432 . C43 . H433 . 109.5 no N3 . C44 . C45 . 114.23(16) yes N3 . C44 . H441 . 108.27 no C45 . C44 . H441 . 108.27 no N3 . C44 . H442 . 108.27 no C45 . C44 . H442 . 108.27 no H441 . C44 . H442 . 109.47 no C44 . C45 . C46 . 110.39(17) yes C44 . C45 . H451 . 109.24 no C46 . C45 . H451 . 109.24 no C44 . C45 . H452 . 109.24 no C46 . C45 . H452 . 109.24 no H451 . C45 . H452 . 109.5 no C45 . C46 . C47 . 113.4(2) yes C45 . C46 . H461 . 108.47 no C47 . C46 . H461 . 108.5 no C45 . C46 . H462 . 108.5 no C47 . C46 . H462 . 108.5 no H461 . C46 . H462 . 109.5 no C46 . C47 . H471 . 109.5 no C46 . C47 . H472 . 109.5 no H471 . C47 . H472 . 109.5 no C46 . C47 . H473 . 109.5 no H471 . C47 . H473 . 109.5 no H472 . C47 . H473 . 109.5 no N3 . C48 . C49 . 115.38(16) yes N3 . C48 . H481 . 107.98 no C49 . C48 . H481 . 107.98 no N3 . C48 . H482 . 107.98 no C49 . C48 . H482 . 107.98 no H481 . C48 . H482 . 109.47 no C48 . C49 . C50 . 110.13(17) yes C48 . C49 . H491 . 109.31 no C50 . C49 . H491 . 109.31 no C48 . C49 . H492 . 109.31 no C50 . C49 . H492 . 109.31 no H491 . C49 . H492 . 109.47 no C49 . C50 . C51 . 113.3(2) yes C49 . C50 . H501 . 108.5 no C51 . C50 . H501 . 108.5 no C49 . C50 . H502 . 108.50 no C51 . C50 . H502 . 108.5 no H501 . C50 . H502 . 109.5 no C50 . C51 . H511 . 109.5 no C50 . C51 . H512 . 109.5 no H511 . C51 . H512 . 109.5 no C50 . C51 . H513 . 109.5 no H511 . C51 . H513 . 109.5 no H512 . C51 . H513 . 109.5 no N3 . C52 . C53 . 116.32(15) yes N3 . C52 . H521 . 107.73 no C53 . C52 . H521 . 107.74 no N3 . C52 . H522 . 107.73 no C53 . C52 . H522 . 107.73 no H521 . C52 . H522 . 109.47 no C52 . C53 . C54 . 109.74(16) yes C52 . C53 . H531 . 109.41 no C54 . C53 . H531 . 109.41 no C52 . C53 . H532 . 109.41 no C54 . C53 . H532 . 109.41 no H531 . C53 . H532 . 109.47 no C53 . C54 . C55 . 113.11(18) yes C53 . C54 . H541 . 108.55 no C55 . C54 . H541 . 108.55 no C53 . C54 . H542 . 108.55 no C55 . C54 . H542 . 108.55 no H541 . C54 . H542 . 109.5 no C54 . C55 . H551 . 109.5 no C54 . C55 . H552 . 109.5 no H551 . C55 . H552 . 109.5 no C54 . C55 . H553 . 109.47 no H551 . C55 . H553 . 109.5 no H552 . C55 . H553 . 109.5 no loop_ _geom_hbond_atom_site_label_d _geom_hbond_atom_site_label_h _geom_hbond_atom_site_label_a _geom_hbond_site_symmetry_a _geom_hbond_distance_dh _geom_hbond_distance_ha _geom_hbond_distance_da _geom_hbond_angle_dha _geom_hbond_publ_flag N1 H1 O4 . 0.84(3) 2.12(3) 2.949(2) 167.(2) yes N2 H2 O5 . 0.81(2) 2.01(2) 2.813(2) 177.(2) yes