# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address 'Konarev, Dmitri V.' ; Institute of Problems of Chemical Physics, RAS, Chernogolovka, 142432, Russia konarev3@yandex.ru ; 'Khasanov, Salavat S.' ; Institute of Solid State Physics, RAS, Chernogolovka, 142432, Russia e-mail: khasanov@issp.ac.ru ; 'Faraonov, Makim A.' ; Institute of Problems of Chemical Physics, RAS, Chernogolovka, 142432, Russia ; 'Lyubovskaya, Rimma N.' ; Institute of Problems of Chemical Physics, RAS, Chernogolovka, 142432, Russia ; _publ_contact_author_address ; Institute of Problems of Chemical Physics, RAS, Chernogolovka, 142432, Russia ; _publ_contact_author_email konarev3@yandex.ru _publ_contact_author_name 'Konarev, Dmitri V.' _publ_requested_category FA _publ_section_title ; 'Effect of coordination of fullerene C60 and benzonitrile on the geometry of iron(II) tetraphenylporphyrin in molecular complex Fe(II)TPP_C60_(C6H4Cl2)2_(C6H14)0.5 and solvate Fe(II)TPP(C6H5CN)2' ; data_FeTPP_C60_2C6H4Cl2_0.5C6H14_150K _database_code_depnum_ccdc_archive 'CCDC 866560' _audit_creation_date ; 'Thu Nov 03 17:48:48 2011' ; _audit_creation_method ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _chemical_name_systematic ; ? ; _chemical_name_common 'synthesis as described' _chemical_melting_point ? _chemical_formula_moiety 'C60, C44 H28 N4 Fe1, (C6 H4 Cl2)2, (C6 H14)0.5' _chemical_formula_sum 'C119 H43 Cl4 Fe N4' _chemical_formula_weight 1726.22 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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.3386(7) _cell_length_b 16.8561(9) _cell_length_c 16.9461(9) _cell_angle_alpha 67.343(5) _cell_angle_beta 84.739(4) _cell_angle_gamma 77.298(4) _cell_volume 3687.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 12256 _cell_measurement_theta_min 3 _cell_measurement_theta_max 30 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.555 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1758 _exptl_absorpt_coefficient_mu 0.416 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.87 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini' _diffrn_detector_area_resol_mean 10.4752 _diffrn_measurement_method '\w scans' _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45272 _diffrn_reflns_av_R_equivalents 0.0454 _diffrn_reflns_av_sigmaI/netI 0.0680 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_max 30.55 _reflns_number_total 19378 _reflns_number_gt 12345 _reflns_threshold_expression >2\s(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics WinGX _computing_publication_material WinGx _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19378 _refine_ls_number_parameters 1478 _refine_ls_number_restraints 8702 _refine_ls_R_factor_all 0.1050 _refine_ls_R_factor_gt 0.0661 _refine_ls_wR_factor_ref 0.2142 _refine_ls_wR_factor_gt 0.1938 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.00431(6) 0.99412(5) 0.01135(5) 0.01606(14) Uiso 0.50 1 d PU . . N1 N -0.12774(11) 1.04370(11) 0.04401(10) 0.0195(3) Uani 1 1 d U . . N2 N 0.04864(12) 1.09812(10) 0.00753(10) 0.0197(3) Uani 1 1 d U . . C101 C -0.20911(14) 1.00896(13) 0.05570(12) 0.0202(4) Uani 1 1 d U . . C102 C -0.28744(15) 1.06184(15) 0.08484(14) 0.0277(5) Uani 1 1 d U A . H102 H -0.3508 1.0519 0.0975 0.033 Uiso 1 1 calc R . . C103 C -0.25373(15) 1.12741(15) 0.09055(14) 0.0276(5) Uani 1 1 d U . . H103 H -0.2889 1.1728 0.1079 0.033 Uiso 1 1 calc R A . C104 C -0.15387(14) 1.11650(13) 0.06540(12) 0.0202(4) Uani 1 1 d U A . C105 C -0.09574(14) 1.17329(13) 0.06147(12) 0.0201(4) Uani 1 1 d U . . C106 C -0.00011(14) 1.16374(13) 0.03347(13) 0.0201(4) Uani 1 1 d U A . C107 C 0.06076(15) 1.22250(14) 0.02898(15) 0.0268(4) Uani 1 1 d U . . H107 H 0.0437 1.2734 0.0428 0.032 Uiso 1 1 calc R A . C108 C 0.14753(15) 1.19115(14) 0.00110(15) 0.0271(5) Uani 1 1 d U A . H108 H 0.2029 1.2159 -0.0081 0.033 Uiso 1 1 calc R . . C109 C 0.13986(14) 1.11439(13) -0.01170(13) 0.0219(4) Uani 1 1 d U . . C110 C -0.21655(14) 0.93547(13) 0.04029(13) 0.0210(4) Uani 1 1 d U . . C111 C -0.31076(14) 0.90795(13) 0.05484(14) 0.0229(4) Uani 1 1 d U . . C112 C -0.36338(17) 0.91782(18) -0.01474(16) 0.0375(6) Uani 1 1 d U A . H112 H -0.3395 0.9429 -0.0711 0.045 Uiso 1 1 calc R . . C113 C -0.45060(18) 0.8912(2) -0.00228(19) 0.0463(6) Uani 1 1 d U . . H113 H -0.4863 0.8994 -0.0503 0.056 Uiso 1 1 calc R A . C114 C -0.48534(17) 0.85351(18) 0.07842(19) 0.0411(6) Uani 1 1 d U A . H114 H -0.5447 0.8350 0.0866 0.049 Uiso 1 1 calc R . . C115 C -0.43344(17) 0.84249(18) 0.14799(18) 0.0432(6) Uani 1 1 d U . . H115 H -0.4572 0.8162 0.2043 0.052 Uiso 1 1 calc R A . C116 C -0.34673(17) 0.86964(17) 0.13596(16) 0.0365(5) Uani 1 1 d U A . H116 H -0.3117 0.8617 0.1843 0.044 Uiso 1 1 calc R . . C117 C -0.13581(14) 1.24837(13) 0.08866(14) 0.0226(4) Uani 1 1 d U A . C118 C -0.14917(17) 1.33502(14) 0.02960(15) 0.0319(5) Uani 1 1 d U . . H118 H -0.1324 1.3463 -0.0287 0.038 Uiso 1 1 calc R A . C119 C -0.18630(19) 1.40426(15) 0.05481(18) 0.0403(6) Uani 1 1 d U A . H119 H -0.1931 1.4627 0.0141 0.048 Uiso 1 1 calc R . . C120 C -0.21383(18) 1.38935(17) 0.13924(18) 0.0392(5) Uani 1 1 d U . . H120 H -0.2409 1.4370 0.1564 0.047 Uiso 1 1 calc R A . C121 C -0.20090(18) 1.30317(17) 0.19822(16) 0.0362(5) Uani 1 1 d U A . H121 H -0.2187 1.2920 0.2563 0.043 Uiso 1 1 calc R . . C122 C -0.16250(17) 1.23388(15) 0.17309(15) 0.0305(5) Uani 1 1 d U . . H122 H -0.1542 1.1755 0.2142 0.037 Uiso 1 1 calc R A . Fe2 Fe 0.49124(7) 0.50742(6) 0.49644(7) 0.01970(15) Uiso 0.50 1 d PU . . N3 N 0.58124(12) 0.58834(11) 0.43992(11) 0.0208(3) Uani 1 1 d U . . N4 N 0.51407(12) 0.46369(11) 0.39997(11) 0.0213(3) Uani 1 1 d U . . C201 C 0.60564(14) 0.64705(13) 0.46890(13) 0.0213(4) Uani 1 1 d U . . C202 C 0.66415(16) 0.70009(14) 0.40699(14) 0.0264(4) Uani 1 1 d U . . H202 H 0.6898 0.7452 0.4122 0.032 Uiso 1 1 calc R . . C203 C 0.67616(16) 0.67436(14) 0.34009(14) 0.0263(4) Uani 1 1 d U . . H203 H 0.7115 0.6978 0.2892 0.032 Uiso 1 1 calc R . . C204 C 0.62472(14) 0.60426(13) 0.36092(13) 0.0219(4) Uani 1 1 d U . . C205 C 0.61945(15) 0.56069(13) 0.30634(13) 0.0224(4) Uani 1 1 d U . . C206 C 0.56685(15) 0.49531(13) 0.32570(12) 0.0216(4) Uani 1 1 d U . . C207 C 0.56206(16) 0.44780(14) 0.27176(14) 0.0271(4) Uani 1 1 d U . . H207 H 0.5928 0.4561 0.2179 0.033 Uiso 1 1 calc R . . C208 C 0.50546(16) 0.38904(14) 0.31231(14) 0.0271(4) Uani 1 1 d U . . H208 H 0.4878 0.3495 0.2916 0.032 Uiso 1 1 calc R . . C209 C 0.47733(14) 0.39786(13) 0.39230(13) 0.0227(4) Uani 1 1 d U . . C210 C 0.57810(14) 0.65476(13) 0.54707(13) 0.0217(4) Uani 1 1 d U . . C211 C 0.60739(15) 0.72626(14) 0.56499(13) 0.0236(4) Uani 1 1 d U . . C212 C 0.54183(18) 0.80362(15) 0.55548(15) 0.0324(5) Uani 1 1 d U . . H212 H 0.4782 0.8107 0.5386 0.039 Uiso 1 1 calc R . . C213 C 0.5694(2) 0.87066(16) 0.57072(17) 0.0404(5) Uani 1 1 d U . . H213 H 0.5245 0.9234 0.5642 0.048 Uiso 1 1 calc R . . C214 C 0.6617(2) 0.86081(18) 0.59527(16) 0.0424(6) Uani 1 1 d U . . H214 H 0.6804 0.9065 0.6059 0.051 Uiso 1 1 calc R . . C215 C 0.72665(19) 0.78434(19) 0.60428(16) 0.0400(5) Uani 1 1 d U . . H215 H 0.7904 0.7779 0.6206 0.048 Uiso 1 1 calc R . . C216 C 0.70055(16) 0.71699(16) 0.58993(15) 0.0313(5) Uani 1 1 d U . . H216 H 0.7459 0.6644 0.5970 0.038 Uiso 1 1 calc R . . C217 C 0.67648(16) 0.58281(14) 0.22580(14) 0.0270(4) Uani 1 1 d U . . C218 C 0.77598(17) 0.56752(15) 0.22702(16) 0.0345(5) Uani 1 1 d U . . H218 H 0.8081 0.5449 0.2802 0.041 Uiso 1 1 calc R . . C219 C 0.8291(2) 0.58511(17) 0.15102(18) 0.0456(6) Uani 1 1 d U . . H219 H 0.8969 0.5741 0.1529 0.055 Uiso 1 1 calc R . . C220 C 0.7842(2) 0.61795(16) 0.07415(17) 0.0469(6) Uani 1 1 d U . . H220 H 0.8207 0.6286 0.0228 0.056 Uiso 1 1 calc R . . C221 C 0.6856(2) 0.63566(17) 0.07103(16) 0.0453(6) Uani 1 1 d U . . H221 H 0.6541 0.6599 0.0175 0.054 Uiso 1 1 calc R . . C222 C 0.6324(2) 0.61794(15) 0.14652(15) 0.0347(5) Uani 1 1 d U . . H222 H 0.5646 0.6301 0.1439 0.042 Uiso 1 1 calc R . . C301 C 0.15711(14) 0.98142(15) 0.21170(18) 0.0371(8) Uani 0.537(2) 1 d PDU A 1 C302 C 0.21583(18) 0.97140(15) 0.28149(12) 0.0429(7) Uani 0.537(2) 1 d PDU A 1 C303 C 0.15457(13) 0.98747(17) 0.34893(14) 0.0464(9) Uani 0.537(2) 1 d PDU A 1 C304 C 0.05652(17) 1.00568(18) 0.32186(12) 0.0461(10) Uani 0.537(2) 1 d PDU A 1 C305 C 0.05859(18) 1.00193(16) 0.23762(15) 0.0345(7) Uani 0.537(2) 1 d PDU A 1 C306 C 0.18293(12) 0.92612(19) 0.16720(15) 0.0341(8) Uani 0.537(2) 1 d PDU A 1 C307 C 0.11045(16) 0.89118(14) 0.14377(17) 0.0365(11) Uani 0.537(2) 1 d PDU A 1 C308 C 0.15438(13) 0.80186(12) 0.15257(16) 0.0447(7) Uani 0.537(2) 1 d PDU A 1 C309 C 0.25312(16) 0.78315(14) 0.17871(14) 0.0462(7) Uani 0.537(2) 1 d PDU A 1 C310 C 0.2708(2) 0.86055(12) 0.18799(14) 0.0448(10) Uani 0.537(2) 1 d PDU A 1 C311 C 0.29934(15) 0.90858(18) 0.30164(12) 0.0472(7) Uani 0.537(2) 1 d PDU A 1 C312 C 0.32752(16) 0.85180(13) 0.25383(18) 0.0445(9) Uani 0.537(2) 1 d PDU A 1 C313 C 0.3700(2) 0.76523(14) 0.31307(12) 0.0549(8) Uani 0.537(2) 1 d PDU A 1 C314 C 0.36783(19) 0.76928(14) 0.39717(14) 0.0525(8) Uani 0.537(2) 1 d PDU A 1 C315 C 0.32530(16) 0.85812(13) 0.39050(14) 0.0539(8) Uani 0.537(2) 1 d PDU A 1 C316 C 0.17853(14) 0.93833(19) 0.43367(13) 0.0548(8) Uani 0.537(2) 1 d PDU A 1 C317 C 0.2656(2) 0.87197(13) 0.45483(12) 0.0524(8) Uani 0.537(2) 1 d PDU A 1 C318 C 0.24650(17) 0.79815(14) 0.52939(16) 0.0474(8) Uani 0.537(2) 1 d PDU A 1 C319 C 0.14777(13) 0.81822(12) 0.55471(19) 0.0496(7) Uani 0.537(2) 1 d PDU A 1 C320 C 0.10579(18) 0.90468(15) 0.49505(13) 0.0552(8) Uani 0.537(2) 1 d PDU A 1 C321 C -0.01295(15) 0.9738(2) 0.38047(12) 0.0503(8) Uani 0.537(2) 1 d PDU A 1 C322 C 0.01217(15) 0.92244(14) 0.46931(14) 0.0569(8) Uani 0.537(2) 1 d PDU A 1 C323 C -0.04389(15) 0.85450(13) 0.50197(17) 0.0559(8) Uani 0.537(2) 1 d PDU A 1 C324 C -0.1029(2) 0.86366(13) 0.43277(11) 0.0538(8) Uani 0.537(2) 1 d PDU A 1 C325 C -0.08432(19) 0.93753(15) 0.35779(14) 0.0503(7) Uani 0.537(2) 1 d PDU A 1 C326 C -0.01039(14) 0.9684(2) 0.21555(14) 0.0384(10) Uani 0.537(2) 1 d PDU A 1 C327 C -0.08192(19) 0.93326(15) 0.27760(12) 0.0433(7) Uani 0.537(2) 1 d PDU A 1 C328 C -0.1020(2) 0.85671(12) 0.26856(12) 0.0470(8) Uani 0.537(2) 1 d PDU A 1 C329 C -0.03930(15) 0.84215(13) 0.20134(15) 0.0429(17) Uani 0.537(2) 1 d PDU A 1 C330 C 0.01659(14) 0.91035(13) 0.16909(19) 0.0361(8) Uani 0.537(2) 1 d PDU A 1 C331 C 0.09253(15) 0.57383(16) 0.52454(19) 0.0371(8) Uani 0.537(2) 1 d PDU A 1 C332 C 0.03257(18) 0.58294(15) 0.45597(12) 0.0429(7) Uani 0.537(2) 1 d PDU A 1 C333 C 0.09518(14) 0.56854(17) 0.38856(14) 0.0464(9) Uani 0.537(2) 1 d PDU A 1 C334 C 0.19345(17) 0.54943(18) 0.41520(12) 0.0461(10) Uani 0.537(2) 1 d PDU A 1 C335 C 0.19144(17) 0.55327(17) 0.49928(15) 0.0345(7) Uani 0.537(2) 1 d PDU A 1 C336 C 0.06654(12) 0.62844(19) 0.56974(15) 0.0341(8) Uani 0.537(2) 1 d PDU A 1 C337 C 0.13833(17) 0.66427(14) 0.59255(18) 0.0365(11) Uani 0.537(2) 1 d PDU A 1 C338 C 0.09459(13) 0.75303(12) 0.58512(17) 0.0447(7) Uani 0.537(2) 1 d PDU A 1 C339 C -0.00343(17) 0.77167(14) 0.55830(14) 0.0462(7) Uani 0.537(2) 1 d PDU A 1 C340 C -0.0207(2) 0.69459(12) 0.54874(15) 0.0448(10) Uani 0.537(2) 1 d PDU A 1 C341 C -0.05062(15) 0.64621(18) 0.43581(12) 0.0472(7) Uani 0.537(2) 1 d PDU A 1 C342 C -0.07803(16) 0.70327(13) 0.48324(18) 0.0445(9) Uani 0.537(2) 1 d PDU A 1 C343 C -0.12053(19) 0.79004(14) 0.42426(12) 0.0549(8) Uani 0.537(2) 1 d PDU A 1 C344 C -0.11911(19) 0.78592(14) 0.34026(14) 0.0525(8) Uani 0.537(2) 1 d PDU A 1 C345 C -0.07580(16) 0.69751(13) 0.34706(14) 0.0539(8) Uani 0.537(2) 1 d PDU A 1 C346 C 0.07104(14) 0.61752(19) 0.30377(13) 0.0548(8) Uani 0.537(2) 1 d PDU A 1 C347 C -0.01650(19) 0.68341(13) 0.28267(12) 0.0524(8) Uani 0.537(2) 1 d PDU A 1 C348 C 0.00188(17) 0.75760(14) 0.20774(16) 0.0474(8) Uani 0.537(2) 1 d PDU A 1 C349 C 0.10118(13) 0.73689(12) 0.18360(19) 0.0496(7) Uani 0.537(2) 1 d PDU A 1 C350 C 0.14407(18) 0.64982(15) 0.24205(13) 0.0552(8) Uani 0.537(2) 1 d PDU A 1 C351 C 0.26310(15) 0.5808(2) 0.35645(12) 0.0503(8) Uani 0.537(2) 1 d PDU A 1 C352 C 0.23769(15) 0.63234(14) 0.26766(14) 0.0569(8) Uani 0.537(2) 1 d PDU A 1 C353 C 0.29341(15) 0.70055(13) 0.23548(18) 0.0559(8) Uani 0.537(2) 1 d PDU A 1 C354 C 0.3535(2) 0.69138(13) 0.30410(11) 0.0538(8) Uani 0.537(2) 1 d PDU A 1 C355 C 0.33439(19) 0.61747(15) 0.37912(14) 0.0503(7) Uani 0.537(2) 1 d PDU A 1 C356 C 0.26002(16) 0.5874(2) 0.52123(14) 0.0384(10) Uani 0.537(2) 1 d PDU A 1 C357 C 0.33222(19) 0.62139(15) 0.45930(12) 0.0433(7) Uani 0.537(2) 1 d PDU A 1 C358 C 0.3497(2) 0.69883(13) 0.46860(12) 0.0470(8) Uani 0.537(2) 1 d PDU A 1 C359 C 0.28834(15) 0.71347(14) 0.53642(15) 0.0429(17) Uani 0.537(2) 1 d PDU A 1 C360 C 0.23245(14) 0.64526(14) 0.5678(2) 0.0361(8) Uani 0.537(2) 1 d PDU A 1 C401 C 0.18835(18) 0.90665(18) 0.1572(2) 0.0402(9) Uani 0.463(2) 1 d PDU A 2 C402 C 0.2766(2) 0.84337(18) 0.1871(2) 0.0452(11) Uani 0.463(2) 1 d PDU A 2 C403 C 0.3210(3) 0.86445(18) 0.24803(19) 0.0502(11) Uani 0.463(2) 1 d PDU A 2 C404 C 0.2592(2) 0.9409(2) 0.25730(17) 0.0437(8) Uani 0.463(2) 1 d PDU A 2 C405 C 0.17779(19) 0.9663(2) 0.2016(2) 0.0392(9) Uani 0.463(2) 1 d PDU A 2 C406 C 0.10906(18) 0.87981(19) 0.1429(2) 0.0402(14) Uani 0.463(2) 1 d PDU A 2 C407 C 0.01485(19) 0.9139(2) 0.1698(2) 0.0377(9) Uani 0.463(2) 1 d PDU A 2 C408 C -0.0360(3) 0.84165(16) 0.2002(2) 0.042(2) Uani 0.463(2) 1 d PDU A 2 C409 C 0.02531(19) 0.76507(17) 0.1899(2) 0.0385(9) Uani 0.463(2) 1 d PDU A 2 C410 C 0.11559(18) 0.78901(16) 0.1541(2) 0.0378(8) Uani 0.463(2) 1 d PDU A 2 C411 C 0.2830(2) 0.75670(17) 0.1983(2) 0.0486(9) Uani 0.463(2) 1 d PDU A 2 C412 C 0.20041(18) 0.72897(16) 0.1816(2) 0.0460(8) Uani 0.463(2) 1 d PDU A 2 C413 C 0.19871(18) 0.64196(19) 0.24494(17) 0.0460(8) Uani 0.463(2) 1 d PDU A 2 C414 C 0.2803(2) 0.6166(2) 0.30033(16) 0.0449(8) Uani 0.463(2) 1 d PDU A 2 C415 C 0.3336(2) 0.68687(17) 0.27129(17) 0.0462(8) Uani 0.463(2) 1 d PDU A 2 C416 C 0.3678(2) 0.79798(17) 0.31827(18) 0.0480(8) Uani 0.463(2) 1 d PDU A 2 C417 C 0.3741(2) 0.70698(17) 0.33052(17) 0.0461(8) Uani 0.463(2) 1 d PDU A 2 C418 C 0.3647(2) 0.6579(2) 0.42119(16) 0.0421(7) Uani 0.463(2) 1 d PDU A 2 C419 C 0.3529(3) 0.71788(17) 0.4653(2) 0.0463(10) Uani 0.463(2) 1 d PDU A 2 C420 C 0.3540(2) 0.80458(18) 0.40141(16) 0.0471(9) Uani 0.463(2) 1 d PDU A 2 C421 C 0.2460(2) 0.9475(2) 0.33661(17) 0.0439(8) Uani 0.463(2) 1 d PDU A 2 C422 C 0.2951(2) 0.87753(18) 0.41027(15) 0.0439(8) Uani 0.463(2) 1 d PDU A 2 C423 C 0.23191(19) 0.86720(17) 0.4838(2) 0.0422(8) Uani 0.463(2) 1 d PDU A 2 C424 C 0.14321(19) 0.93004(19) 0.45502(18) 0.0445(8) Uani 0.463(2) 1 d PDU A 2 C425 C 0.15206(18) 0.9801(3) 0.36431(16) 0.0483(11) Uani 0.463(2) 1 d PDU A 2 C426 C 0.08828(19) 0.9984(2) 0.2278(2) 0.0398(9) Uani 0.463(2) 1 d PDU A 2 C427 C 0.07423(19) 1.0036(2) 0.31154(16) 0.0428(11) Uani 0.463(2) 1 d PDU A 2 C428 C -0.0165(2) 0.9814(2) 0.34770(16) 0.0410(8) Uani 0.463(2) 1 d PDU A 2 C429 C -0.0585(2) 0.9596(2) 0.28609(16) 0.0389(8) Uani 0.463(2) 1 d PDU A 2 C430 C 0.0054(2) 0.9701(2) 0.2130(2) 0.0370(10) Uani 0.463(2) 1 d PDU A 2 C431 C 0.06650(19) 0.64327(18) 0.5761(2) 0.0402(9) Uani 0.463(2) 1 d PDU A 2 C432 C -0.0221(2) 0.70650(18) 0.5481(2) 0.0452(11) Uani 0.463(2) 1 d PDU A 2 C433 C -0.0648(3) 0.68489(18) 0.48649(18) 0.0502(11) Uani 0.463(2) 1 d PDU A 2 C434 C -0.0034(2) 0.6087(2) 0.47641(17) 0.0437(8) Uani 0.463(2) 1 d PDU A 2 C435 C 0.07782(19) 0.5832(2) 0.5320(2) 0.0392(9) Uani 0.463(2) 1 d PDU A 2 C436 C 0.14562(18) 0.66963(19) 0.5911(2) 0.0402(14) Uani 0.463(2) 1 d PDU A 2 C437 C 0.2397(2) 0.6366(2) 0.5638(2) 0.0377(9) Uani 0.463(2) 1 d PDU A 2 C438 C 0.2914(2) 0.70795(17) 0.5347(2) 0.042(2) Uani 0.463(2) 1 d PDU A 2 C439 C 0.22955(19) 0.78426(17) 0.5439(2) 0.0385(9) Uani 0.463(2) 1 d PDU A 2 C440 C 0.13963(18) 0.76046(16) 0.5790(2) 0.0378(8) Uani 0.463(2) 1 d PDU A 2 C441 C -0.0277(2) 0.79313(18) 0.5365(2) 0.0486(9) Uani 0.463(2) 1 d PDU A 2 C442 C 0.05487(18) 0.82076(16) 0.5525(2) 0.0460(8) Uani 0.463(2) 1 d PDU A 2 C443 C 0.05717(18) 0.90770(19) 0.48921(18) 0.0460(8) Uani 0.463(2) 1 d PDU A 2 C444 C -0.0248(2) 0.9334(2) 0.43427(16) 0.0449(8) Uani 0.463(2) 1 d PDU A 2 C445 C -0.0766(3) 0.86258(17) 0.46259(17) 0.0462(8) Uani 0.463(2) 1 d PDU A 2 C446 C -0.1121(2) 0.75133(17) 0.41617(18) 0.0480(8) Uani 0.463(2) 1 d PDU A 2 C447 C -0.1178(2) 0.84217(17) 0.40427(17) 0.0461(8) Uani 0.463(2) 1 d PDU A 2 C448 C -0.1085(2) 0.8922(2) 0.31351(16) 0.0421(7) Uani 0.463(2) 1 d PDU A 2 C449 C -0.0963(3) 0.83142(16) 0.2702(2) 0.0463(10) Uani 0.463(2) 1 d PDU A 2 C450 C -0.0989(2) 0.74418(17) 0.33327(16) 0.0471(9) Uani 0.463(2) 1 d PDU A 2 C451 C 0.0093(2) 0.6017(2) 0.39739(17) 0.0439(8) Uani 0.463(2) 1 d PDU A 2 C452 C -0.0401(2) 0.67148(17) 0.32371(15) 0.0439(8) Uani 0.463(2) 1 d PDU A 2 C453 C 0.02382(19) 0.68213(17) 0.2506(2) 0.0422(8) Uani 0.463(2) 1 d PDU A 2 C454 C 0.11261(18) 0.61895(19) 0.27861(18) 0.0445(8) Uani 0.463(2) 1 d PDU A 2 C455 C 0.10360(18) 0.5692(2) 0.36962(16) 0.0483(11) Uani 0.463(2) 1 d PDU A 2 C456 C 0.1678(2) 0.5513(2) 0.5060(2) 0.0398(9) Uani 0.463(2) 1 d PDU A 2 C457 C 0.18129(19) 0.5455(3) 0.42244(16) 0.0428(11) Uani 0.463(2) 1 d PDU A 2 C458 C 0.2717(2) 0.5694(2) 0.38700(16) 0.0410(8) Uani 0.463(2) 1 d PDU A 2 C459 C 0.3152(2) 0.58994(19) 0.44864(16) 0.0389(8) Uani 0.463(2) 1 d PDU A 2 C460 C 0.2501(2) 0.5801(2) 0.5210(2) 0.0370(10) Uani 0.463(2) 1 d PDU A 2 Cl1 Cl 0.59069(7) 0.21711(6) 0.23749(7) 0.0532(3) Uani 0.7891(18) 1 d PDU B 1 Cl2 Cl 0.71942(8) 0.06237(8) 0.37866(8) 0.0660(4) Uani 0.7891(18) 1 d PDU B 1 C41 C 0.57713(16) 0.11053(9) 0.26515(14) 0.0351(11) Uani 0.7891(18) 1 d PGDU B 1 C42 C 0.63584(14) 0.04195(11) 0.32649(13) 0.0359(6) Uani 0.7891(18) 1 d PGDU B 1 C43 C 0.62434(15) -0.0438(1) 0.34880(14) 0.0391(8) Uani 0.7891(18) 1 d PGDU B 1 H43 H 0.6645 -0.0907 0.3907 0.047 Uiso 0.7891(18) 1 calc PR B 1 C44 C 0.55414(17) -0.0610(1) 0.30979(15) 0.0437(7) Uani 0.7891(18) 1 d PGDU B 1 H44 H 0.5463 -0.1196 0.3250 0.052 Uiso 0.7891(18) 1 calc PR B 1 C45 C 0.49543(15) 0.00759(13) 0.24845(14) 0.0441(8) Uani 0.7891(18) 1 d PGDU B 1 H45 H 0.4474 -0.0042 0.2218 0.053 Uiso 0.7891(18) 1 calc PR B 1 C46 C 0.50693(15) 0.09335(11) 0.22613(13) 0.0407(7) Uani 0.7891(18) 1 d PGDU B 1 H46 H 0.4668 0.1402 0.1842 0.049 Uiso 0.7891(18) 1 calc PR B 1 Cl5 Cl 0.4423(3) 0.0496(3) 0.2208(3) 0.0732(14) Uani 0.2109(18) 1 d PDU B 2 Cl6 Cl 0.5182(3) 0.2209(2) 0.1917(3) 0.0708(14) Uani 0.2109(18) 1 d PDU B 2 C61 C 0.5406(5) 0.0448(2) 0.2751(5) 0.047(2) Uani 0.2109(18) 1 d PGDU B 2 C62 C 0.5722(5) 0.1208(3) 0.2639(5) 0.040(4) Uani 0.2109(18) 1 d PGDU B 2 C63 C 0.6486(6) 0.1164(4) 0.3113(6) 0.057(3) Uani 0.2109(18) 1 d PGDU B 2 H63 H 0.6702 0.1684 0.3036 0.068 Uiso 0.2109(18) 1 calc PR B 2 C64 C 0.6936(6) 0.0361(4) 0.3698(6) 0.064(4) Uani 0.2109(18) 1 d PGDU B 2 H64 H 0.7458 0.0331 0.4022 0.077 Uiso 0.2109(18) 1 calc PR B 2 C66 C 0.6621(6) -0.0399(3) 0.3810(5) 0.058(3) Uani 0.2109(18) 1 d PGDU B 2 H66 H 0.6928 -0.0948 0.4210 0.069 Uiso 0.2109(18) 1 calc PR B 2 C65 C 0.5856(5) -0.0355(2) 0.3336(5) 0.044(3) Uani 0.2109(18) 1 d PGDU B 2 H65 H 0.5641 -0.0874 0.3412 0.052 Uiso 0.2109(18) 1 calc PR B 2 Cl3 Cl 0.35355(8) 0.33104(10) 0.17043(8) 0.0535(4) Uani 0.641(3) 1 d PDU C 1 Cl4 Cl 0.23953(11) 0.18619(8) 0.18739(10) 0.0678(5) Uani 0.641(3) 1 d PDU C 1 C51 C 0.23156(12) 0.34824(15) 0.1868(2) 0.0369(10) Uani 0.641(3) 1 d PGDU C 1 C52 C 0.18090(14) 0.28472(14) 0.1925(2) 0.0402(8) Uani 0.641(3) 1 d PGDU C 1 C53 C 0.08264(14) 0.29899(18) 0.2064(2) 0.0509(11) Uani 0.641(3) 1 d PGDU C 1 H53 H 0.0480 0.2556 0.2103 0.061 Uiso 0.641(3) 1 calc PR C 1 C54 C 0.03502(12) 0.3768(2) 0.2145(3) 0.0600(12) Uani 0.641(3) 1 d PGDU C 1 H54 H -0.0321 0.3865 0.2240 0.072 Uiso 0.641(3) 1 calc PR C 1 C55 C 0.08567(16) 0.44027(18) 0.2088(3) 0.0677(15) Uani 0.641(3) 1 d PGDU C 1 H55 H 0.0531 0.4934 0.2144 0.081 Uiso 0.641(3) 1 calc PR C 1 C56 C 0.18394(16) 0.42601(15) 0.1949(3) 0.0522(11) Uani 0.641(3) 1 d PGDU C 1 H56 H 0.2186 0.4694 0.1910 0.063 Uiso 0.641(3) 1 calc PR C 1 Cl7 Cl 0.1040(4) 0.4733(3) 0.2104(5) 0.138(3) Uani 0.279(3) 1 d PDU D 2 Cl8 Cl 0.3104(3) 0.3997(3) 0.1555(3) 0.117(2) Uani 0.279(3) 1 d PDU D 2 C71 C 0.1311(3) 0.3716(3) 0.2029(6) 0.057(2) Uani 0.279(3) 1 d PGDU D 2 C72 C 0.2222(3) 0.3393(3) 0.1788(6) 0.056(3) Uani 0.279(3) 1 d PGDU D 2 C73 C 0.2445(4) 0.2553(3) 0.1773(6) 0.059(2) Uani 0.279(3) 1 d PGDU D 2 H73 H 0.3068 0.2333 0.1609 0.071 Uiso 0.279(3) 1 calc PR D 2 C74 C 0.1756(5) 0.2037(3) 0.1999(6) 0.064(3) Uani 0.279(3) 1 d PGDU D 2 H74 H 0.1908 0.1463 0.1989 0.077 Uiso 0.279(3) 1 calc PR D 2 C75 C 0.0845(4) 0.2360(4) 0.2239(7) 0.063(3) Uani 0.279(3) 1 d PGDU D 2 H75 H 0.0374 0.2007 0.2394 0.076 Uiso 0.279(3) 1 calc PR D 2 C76 C 0.0622(3) 0.3200(4) 0.2254(6) 0.056(3) Uani 0.279(3) 1 d PGDU D 2 H76 H -0.0001 0.3420 0.2419 0.067 Uiso 0.279(3) 1 calc PR D 2 Cl9 Cl 0.2435(15) 0.4543(12) 0.1990(15) 0.143(9) Uiso 0.079(3) 1 d PDU E 3 Cl10 Cl 0.3413(14) 0.2824(15) 0.1683(18) 0.166(11) Uiso 0.079(3) 1 d PDU E 3 C91 C 0.1778(13) 0.3777(17) 0.205(3) 0.075(8) Uiso 0.079(3) 1 d PGDU E 3 C92 C 0.2218(14) 0.3007(15) 0.194(2) 0.075(8) Uiso 0.079(3) 1 d PGDU E 3 C93 C 0.1678(19) 0.2406(19) 0.197(3) 0.075(8) Uiso 0.079(3) 1 d PGDU E 3 H93 H 0.1978 0.1880 0.1889 0.090 Uiso 0.079(3) 1 calc PR E 3 C94 C 0.0697(19) 0.257(2) 0.211(3) 0.075(8) Uiso 0.079(3) 1 d PGDU E 3 H94 H 0.0328 0.2163 0.2131 0.090 Uiso 0.079(3) 1 calc PR E 3 C95 C 0.0257(14) 0.334(2) 0.223(3) 0.075(8) Uiso 0.079(3) 1 d PGDU E 3 H95 H -0.0413 0.3459 0.2325 0.090 Uiso 0.079(3) 1 calc PR E 3 C96 C 0.0798(13) 0.3946(19) 0.220(3) 0.075(8) Uiso 0.079(3) 1 d PGDU E 3 H96 H 0.0497 0.4472 0.2276 0.090 Uiso 0.079(3) 1 calc PR E 3 C1S C 0.6209(5) 0.3801(5) 0.9221(4) 0.093(3) Uani 0.617(9) 1 d PDU F 1 H1S1 H 0.6566 0.3196 0.9376 0.139 Uiso 0.617(9) 1 calc PR F 1 H1S2 H 0.6648 0.4207 0.8971 0.139 Uiso 0.617(9) 1 calc PR F 1 H1S3 H 0.5717 0.3918 0.8803 0.139 Uiso 0.617(9) 1 calc PR F 1 C2S C 0.5722(4) 0.3934(3) 1.0043(3) 0.078(2) Uani 0.617(9) 1 d PDU F 1 H2S1 H 0.6194 0.3838 1.0478 0.094 Uiso 0.617(9) 1 calc PR F 1 H2S2 H 0.5245 0.3559 1.0301 0.094 Uiso 0.617(9) 1 calc PR F 1 C3S C 0.5243(3) 0.4932(2) 0.9590(2) 0.110(3) Uani 0.617(9) 1 d PDU . 1 H3S1 H 0.5720 0.5305 0.9331 0.132 Uiso 0.617(9) 1 calc PR F 1 H3S2 H 0.4770 0.5026 0.9156 0.132 Uiso 0.617(9) 1 calc PR F 1 C11S C 0.3947(8) 0.6640(5) 1.0222(7) 0.096(4) Uani 0.383(9) 1 d PDU F 2 H11A H 0.3623 0.6847 1.0662 0.143 Uiso 0.383(9) 1 calc PR F 2 H11B H 0.3504 0.6797 0.9754 0.143 Uiso 0.383(9) 1 calc PR F 2 H11C H 0.4501 0.6916 1.0001 0.143 Uiso 0.383(9) 1 calc PR F 2 C12S C 0.4290(6) 0.5615(5) 1.0621(5) 0.081(3) Uani 0.383(9) 1 d PDU F 2 H12A H 0.3749 0.5304 1.0795 0.098 Uiso 0.383(9) 1 calc PR F 2 H12B H 0.4726 0.5423 1.1109 0.098 Uiso 0.383(9) 1 calc PR F 2 C13S C 0.4827(5) 0.55121(17) 0.9802(3) 0.161(7) Uani 0.383(9) 1 d PDU . 2 H13A H 0.4391 0.5703 0.9314 0.194 Uiso 0.383(9) 1 calc PR F 2 H13B H 0.5367 0.5824 0.9628 0.194 Uiso 0.383(9) 1 calc PR F 2 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 N1 0.0175(7) 0.0206(8) 0.0200(8) -0.0070(7) 0.0016(6) -0.0050(6) N2 0.0194(8) 0.0189(8) 0.0212(8) -0.0081(6) 0.0007(6) -0.0043(6) C101 0.0161(9) 0.0246(10) 0.0203(10) -0.0081(8) 0.0015(7) -0.0058(7) C102 0.0173(9) 0.0343(11) 0.0359(12) -0.0183(10) 0.0048(8) -0.0068(8) C103 0.0181(9) 0.0321(11) 0.0370(12) -0.0201(10) 0.0043(9) -0.0026(8) C104 0.0182(9) 0.0226(9) 0.0196(10) -0.0090(8) 0.0012(7) -0.0026(7) C105 0.0201(9) 0.0191(9) 0.0185(10) -0.0054(8) 0.0009(7) -0.0023(7) C106 0.0178(8) 0.0180(9) 0.0238(10) -0.0070(8) -0.0011(7) -0.0034(7) C107 0.0230(10) 0.0244(10) 0.0383(13) -0.0164(9) 0.0040(9) -0.0086(8) C108 0.0232(10) 0.0243(10) 0.0377(13) -0.0134(9) 0.0033(9) -0.0107(8) C109 0.0200(9) 0.0202(9) 0.0253(11) -0.0076(8) 0.0030(8) -0.0067(8) C110 0.0195(9) 0.0229(9) 0.0193(10) -0.0051(8) 0.0003(7) -0.0068(7) C111 0.0173(9) 0.0214(10) 0.0307(10) -0.0100(9) 0.0019(7) -0.0055(7) C112 0.0272(11) 0.0569(16) 0.0330(12) -0.0176(12) 0.0029(9) -0.0179(11) C113 0.0246(12) 0.075(2) 0.0511(13) -0.0321(14) 0.0001(10) -0.0188(12) C114 0.0213(11) 0.0481(15) 0.0632(14) -0.0276(13) 0.0084(9) -0.0170(10) C115 0.0280(12) 0.0532(16) 0.0449(13) -0.0110(13) 0.0119(10) -0.0199(11) C116 0.0270(11) 0.0486(14) 0.0331(11) -0.0097(11) 0.0034(9) -0.0177(10) C117 0.0173(9) 0.0236(9) 0.0308(10) -0.0145(8) 0.0006(8) -0.0041(8) C118 0.0351(13) 0.0248(9) 0.0339(12) -0.0117(8) 0.0021(10) -0.0020(9) C119 0.0457(15) 0.0222(10) 0.0495(13) -0.0140(10) 0.0064(12) -0.0016(10) C120 0.0336(13) 0.0389(11) 0.0594(14) -0.0352(11) 0.0109(11) -0.0093(11) C121 0.0367(13) 0.0477(12) 0.0364(12) -0.0278(9) 0.0088(10) -0.0142(11) C122 0.0341(12) 0.0307(11) 0.0309(10) -0.0154(9) 0.0030(9) -0.0093(9) N3 0.0212(9) 0.0199(8) 0.0203(8) -0.0070(7) 0.0005(6) -0.0037(6) N4 0.0199(9) 0.0226(8) 0.0212(8) -0.0075(7) 0.0015(6) -0.0059(6) C201 0.0173(10) 0.0200(9) 0.0254(10) -0.0076(8) -0.0008(7) -0.0028(7) C202 0.0298(11) 0.0228(10) 0.0279(11) -0.0090(9) 0.0026(8) -0.0100(8) C203 0.0289(11) 0.0232(10) 0.0270(11) -0.0086(9) 0.0031(8) -0.0087(8) C204 0.0222(10) 0.0198(9) 0.0218(9) -0.0055(8) 0.0002(7) -0.0047(7) C205 0.0219(10) 0.0213(9) 0.0212(9) -0.0060(8) -0.0007(7) -0.0022(7) C206 0.0244(10) 0.0227(10) 0.0155(9) -0.0047(8) -0.0013(7) -0.0045(7) C207 0.0327(12) 0.0301(11) 0.0221(10) -0.0122(9) 0.0040(8) -0.0105(9) C208 0.0317(12) 0.0280(11) 0.0250(11) -0.0124(9) 0.0008(8) -0.0089(9) C209 0.0184(10) 0.0246(10) 0.0237(10) -0.0074(8) -0.0016(7) -0.0037(8) C210 0.0183(10) 0.0221(9) 0.0251(10) -0.0088(8) -0.0011(7) -0.0046(8) C211 0.0261(10) 0.0262(10) 0.0212(10) -0.0098(8) 0.0058(8) -0.0113(8) C212 0.0350(12) 0.0286(11) 0.0355(13) -0.0138(10) 0.0043(10) -0.0089(8) C213 0.0522(13) 0.0300(12) 0.0435(15) -0.0190(11) 0.0128(11) -0.0135(10) C214 0.0592(14) 0.0475(13) 0.0385(14) -0.0269(12) 0.0179(11) -0.0343(11) C215 0.0361(12) 0.0619(15) 0.0361(13) -0.0254(13) 0.0075(10) -0.0284(10) C216 0.0282(10) 0.0396(12) 0.0310(12) -0.0169(10) 0.0030(9) -0.0109(9) C217 0.0351(10) 0.0218(10) 0.0264(9) -0.0106(9) 0.0062(8) -0.0102(9) C218 0.0344(10) 0.0293(12) 0.0389(12) -0.0123(10) 0.0115(9) -0.0102(10) C219 0.0486(14) 0.0360(14) 0.0560(14) -0.0211(12) 0.0276(10) -0.0205(12) C220 0.0779(15) 0.0299(13) 0.0403(12) -0.0188(11) 0.0335(11) -0.0286(13) C221 0.0802(15) 0.0362(14) 0.0262(11) -0.0126(11) 0.0155(11) -0.0297(13) C222 0.0488(13) 0.0313(12) 0.0268(10) -0.0114(10) 0.0041(8) -0.0145(10) C301 0.0454(14) 0.0244(18) 0.0309(17) 0.0053(15) -0.0057(11) -0.0125(14) C302 0.0514(14) 0.0307(15) 0.0451(16) -0.0007(13) -0.0076(10) -0.0274(11) C303 0.0792(17) 0.020(2) 0.0460(13) -0.0100(12) -0.0099(12) -0.0219(16) C304 0.0675(16) 0.023(3) 0.0471(16) -0.0162(17) -0.0009(12) -0.0026(16) C305 0.0464(13) 0.0134(17) 0.0294(15) 0.0049(14) -0.0064(11) 0.0010(11) C306 0.0322(16) 0.0337(15) 0.024(2) 0.0046(15) 0.0013(13) -0.0101(11) C307 0.0476(16) 0.0340(15) 0.019(4) 0.003(2) -0.0056(15) -0.0118(12) C308 0.0669(16) 0.0448(15) 0.0237(18) -0.0146(14) 0.0071(14) -0.0137(11) C309 0.0543(15) 0.0499(13) 0.0230(16) -0.0107(12) 0.0186(13) -0.0007(12) C310 0.0309(19) 0.0507(16) 0.038(3) -0.0035(17) 0.0091(19) -0.0069(13) C311 0.0410(15) 0.0453(16) 0.0461(14) 0.0059(11) -0.0056(12) -0.0307(11) C312 0.0177(19) 0.0542(15) 0.0406(17) 0.0071(12) 0.0080(14) -0.0147(14) C313 0.0231(19) 0.0593(14) 0.0521(15) 0.0066(13) 0.0099(14) -0.0029(14) C314 0.0180(16) 0.0650(15) 0.0528(15) 0.0090(11) -0.0120(13) -0.0175(13) C315 0.047(2) 0.0599(16) 0.0493(14) 0.0022(13) -0.0179(12) -0.0356(16) C316 0.099(2) 0.0314(16) 0.0433(14) -0.0126(13) -0.0149(14) -0.0280(13) C317 0.0737(19) 0.0462(16) 0.0428(17) -0.0031(13) -0.0203(13) -0.0402(13) C318 0.0698(17) 0.0453(14) 0.0304(17) -0.0022(13) -0.0233(14) -0.0312(13) C319 0.0853(18) 0.0417(14) 0.0261(16) -0.0122(12) -0.0064(13) -0.0199(12) C320 0.0999(18) 0.0339(15) 0.0375(17) -0.0217(12) -0.0017(13) -0.0095(15) C321 0.0692(19) 0.0269(18) 0.0430(15) -0.0143(12) 0.0090(11) 0.0119(13) C322 0.0869(19) 0.0340(17) 0.0418(15) -0.0191(14) 0.0083(14) 0.0092(14) C323 0.063(2) 0.0475(14) 0.0394(16) -0.0143(12) 0.0221(12) 0.0121(12) C324 0.030(2) 0.0512(15) 0.0490(16) -0.0021(12) 0.0176(13) 0.0150(13) C325 0.0368(16) 0.0405(15) 0.0487(13) -0.0045(11) 0.0095(13) 0.0156(12) C326 0.0394(19) 0.030(2) 0.030(2) 0.005(2) -0.0102(15) -0.0006(17) C327 0.0203(15) 0.0393(16) 0.0431(14) 0.0060(13) -0.0096(11) 0.0126(12) C328 0.0214(19) 0.0561(16) 0.0422(17) 0.0088(11) -0.0218(13) -0.0069(13) C329 0.045(3) 0.0478(15) 0.029(3) 0.0047(19) -0.023(3) -0.0204(17) C330 0.0390(16) 0.0364(16) 0.025(2) 0.0025(13) -0.0133(13) -0.0117(12) C331 0.0454(14) 0.0244(18) 0.0309(17) 0.0053(15) -0.0057(11) -0.0125(14) C332 0.0514(14) 0.0307(15) 0.0451(16) -0.0007(13) -0.0076(10) -0.0274(11) C333 0.0792(17) 0.020(2) 0.0460(13) -0.0100(12) -0.0099(12) -0.0219(16) C334 0.0675(16) 0.023(3) 0.0471(16) -0.0162(17) -0.0009(12) -0.0026(16) C335 0.0464(13) 0.0134(17) 0.0294(15) 0.0049(14) -0.0064(11) 0.0010(11) C336 0.0322(16) 0.0337(15) 0.024(2) 0.0046(15) 0.0013(13) -0.0101(11) C337 0.0476(16) 0.0340(15) 0.019(4) 0.003(2) -0.0056(15) -0.0118(12) C338 0.0669(16) 0.0448(15) 0.0237(18) -0.0146(14) 0.0071(14) -0.0137(11) C339 0.0543(15) 0.0499(13) 0.0230(16) -0.0107(12) 0.0186(13) -0.0007(12) C340 0.0309(19) 0.0507(16) 0.038(3) -0.0035(17) 0.0091(19) -0.0069(13) C341 0.0410(15) 0.0453(16) 0.0461(14) 0.0059(11) -0.0056(12) -0.0307(11) C342 0.0177(19) 0.0542(15) 0.0406(17) 0.0071(12) 0.0080(14) -0.0147(14) C343 0.0231(19) 0.0593(14) 0.0521(15) 0.0066(13) 0.0099(14) -0.0029(14) C344 0.0180(16) 0.0650(15) 0.0528(15) 0.0090(11) -0.0120(13) -0.0175(13) C345 0.047(2) 0.0599(16) 0.0493(14) 0.0022(13) -0.0179(12) -0.0356(16) C346 0.099(2) 0.0314(16) 0.0433(14) -0.0126(13) -0.0149(14) -0.0280(13) C347 0.0737(19) 0.0462(16) 0.0428(17) -0.0031(13) -0.0203(13) -0.0402(13) C348 0.0698(17) 0.0453(14) 0.0304(17) -0.0022(13) -0.0233(14) -0.0312(13) C349 0.0853(18) 0.0417(14) 0.0261(16) -0.0122(12) -0.0064(13) -0.0199(12) C350 0.0999(18) 0.0339(15) 0.0375(17) -0.0217(12) -0.0017(13) -0.0095(15) C351 0.0692(19) 0.0269(18) 0.0430(15) -0.0143(12) 0.0090(11) 0.0119(13) C352 0.0869(19) 0.0340(17) 0.0418(15) -0.0191(14) 0.0083(14) 0.0092(14) C353 0.063(2) 0.0475(14) 0.0394(16) -0.0143(12) 0.0221(12) 0.0121(12) C354 0.030(2) 0.0512(15) 0.0490(16) -0.0021(12) 0.0176(13) 0.0150(13) C355 0.0368(16) 0.0405(15) 0.0487(13) -0.0045(11) 0.0095(13) 0.0156(12) C356 0.0394(19) 0.030(2) 0.030(2) 0.005(2) -0.0102(15) -0.0006(17) C357 0.0203(15) 0.0393(16) 0.0431(14) 0.0060(13) -0.0096(11) 0.0126(12) C358 0.0214(19) 0.0561(16) 0.0422(17) 0.0088(11) -0.0218(13) -0.0069(13) C359 0.045(3) 0.0478(15) 0.029(3) 0.0047(19) -0.023(3) -0.0204(17) C360 0.0390(16) 0.0364(16) 0.025(2) 0.0025(13) -0.0133(13) -0.0117(12) C401 0.048(2) 0.0408(19) 0.020(2) 0.0031(18) 0.0082(15) -0.0155(12) C402 0.040(2) 0.0557(15) 0.027(3) -0.0049(18) 0.021(2) -0.0128(15) C403 0.037(3) 0.0528(19) 0.053(2) -0.0063(14) 0.010(2) -0.0225(16) C404 0.0452(18) 0.0360(17) 0.0417(16) 0.0040(15) -0.0025(13) -0.0256(13) C405 0.0466(15) 0.029(2) 0.034(2) 0.0056(18) -0.0017(12) -0.0219(14) C406 0.055(2) 0.0419(18) 0.020(4) -0.007(3) -0.0006(18) -0.0114(15) C407 0.045(2) 0.0330(17) 0.022(2) 0.0025(14) -0.0146(16) 0.0008(13) C408 0.037(3) 0.0459(19) 0.041(4) -0.012(2) -0.019(4) -0.0030(19) C409 0.0478(17) 0.0410(15) 0.029(2) -0.0118(13) -0.0162(16) -0.0093(14) C410 0.0534(15) 0.0409(16) 0.0149(18) -0.0071(15) -0.0040(13) -0.0060(11) C411 0.0448(19) 0.0598(15) 0.035(2) -0.0182(15) 0.0082(16) 0.0003(15) C412 0.0520(16) 0.0567(17) 0.0296(18) -0.0242(13) 0.0031(13) 0.0019(12) C413 0.0572(17) 0.0390(16) 0.0437(19) -0.0288(14) -0.0077(13) 0.0141(14) C414 0.0436(18) 0.0428(18) 0.0468(15) -0.0266(13) -0.0003(13) 0.0124(13) C415 0.033(2) 0.0549(18) 0.0400(19) -0.0187(13) 0.0107(13) 0.0095(13) C416 0.0114(18) 0.0600(16) 0.0665(18) -0.0160(13) 0.0050(14) -0.0112(14) C417 0.0143(18) 0.0557(16) 0.0581(15) -0.0158(13) 0.0037(14) 0.0014(16) C418 0.0183(17) 0.0502(18) 0.0532(15) -0.0185(12) -0.0111(14) 0.0051(13) C419 0.032(3) 0.0471(16) 0.057(2) -0.0162(13) -0.0113(18) -0.0050(16) C420 0.025(2) 0.0524(16) 0.0629(18) -0.0122(14) -0.0140(16) -0.0176(15) C421 0.0506(16) 0.0324(17) 0.0500(15) -0.0054(13) -0.0128(13) -0.0244(14) C422 0.044(2) 0.0431(16) 0.0470(17) -0.0078(13) -0.0138(13) -0.0242(13) C423 0.0503(17) 0.0390(16) 0.0435(17) -0.0145(13) -0.0153(13) -0.0175(13) C424 0.0643(16) 0.0310(19) 0.0480(16) -0.0251(15) -0.0189(13) -0.0027(13) C425 0.0604(17) 0.030(3) 0.0572(17) -0.0157(15) -0.0156(12) -0.0102(17) C426 0.0540(15) 0.017(2) 0.0365(18) 0.0040(18) -0.0085(14) -0.0051(14) C427 0.0565(17) 0.020(3) 0.0442(18) -0.0035(18) -0.0108(12) -0.0026(16) C428 0.0427(17) 0.0229(18) 0.0514(15) -0.0156(13) -0.0081(13) 0.0120(14) C429 0.0326(18) 0.0283(16) 0.0436(18) -0.0090(14) -0.0100(12) 0.0138(12) C430 0.0358(18) 0.023(3) 0.035(2) 0.002(2) -0.0129(16) 0.0089(18) C431 0.048(2) 0.0408(19) 0.020(2) 0.0031(18) 0.0082(15) -0.0155(12) C432 0.040(2) 0.0557(15) 0.027(3) -0.0049(18) 0.021(2) -0.0128(15) C433 0.037(3) 0.0528(19) 0.053(2) -0.0063(14) 0.010(2) -0.0225(16) C434 0.0452(18) 0.0360(17) 0.0417(16) 0.0040(15) -0.0025(13) -0.0256(13) C435 0.0466(15) 0.029(2) 0.034(2) 0.0056(18) -0.0017(12) -0.0219(14) C436 0.055(2) 0.0419(18) 0.020(4) -0.007(3) -0.0006(18) -0.0114(15) C437 0.045(2) 0.0330(17) 0.022(2) 0.0025(14) -0.0146(16) 0.0008(13) C438 0.037(3) 0.0459(19) 0.041(4) -0.012(2) -0.019(4) -0.0030(19) C439 0.0478(17) 0.0410(15) 0.029(2) -0.0118(13) -0.0162(16) -0.0093(14) C440 0.0534(15) 0.0409(16) 0.0149(18) -0.0071(15) -0.0040(13) -0.0060(11) C441 0.0448(19) 0.0598(15) 0.035(2) -0.0182(15) 0.0082(16) 0.0003(15) C442 0.0520(16) 0.0567(17) 0.0296(18) -0.0242(13) 0.0031(13) 0.0019(12) C443 0.0572(17) 0.0390(16) 0.0437(19) -0.0288(14) -0.0077(13) 0.0141(14) C444 0.0436(18) 0.0428(18) 0.0468(15) -0.0266(13) -0.0003(13) 0.0124(13) C445 0.033(2) 0.0549(18) 0.0400(19) -0.0187(13) 0.0107(13) 0.0095(13) C446 0.0114(18) 0.0600(16) 0.0665(18) -0.0160(13) 0.0050(14) -0.0112(14) C447 0.0143(18) 0.0557(16) 0.0581(15) -0.0158(13) 0.0037(14) 0.0014(16) C448 0.0183(17) 0.0502(18) 0.0532(15) -0.0185(12) -0.0111(14) 0.0051(13) C449 0.032(3) 0.0471(16) 0.057(2) -0.0162(13) -0.0113(18) -0.0050(16) C450 0.025(2) 0.0524(16) 0.0629(18) -0.0122(14) -0.0140(16) -0.0176(15) C451 0.0506(16) 0.0324(17) 0.0500(15) -0.0054(13) -0.0128(13) -0.0244(14) C452 0.044(2) 0.0431(16) 0.0470(17) -0.0078(13) -0.0138(13) -0.0242(13) C453 0.0503(17) 0.0390(16) 0.0435(17) -0.0145(13) -0.0153(13) -0.0175(13) C454 0.0643(16) 0.0310(19) 0.0480(16) -0.0251(15) -0.0189(13) -0.0027(13) C455 0.0604(17) 0.030(3) 0.0572(17) -0.0157(15) -0.0156(12) -0.0102(17) C456 0.0540(15) 0.017(2) 0.0365(18) 0.0040(18) -0.0085(14) -0.0051(14) C457 0.0565(17) 0.020(3) 0.0442(18) -0.0035(18) -0.0108(12) -0.0026(16) C458 0.0427(17) 0.0229(18) 0.0514(15) -0.0156(13) -0.0081(13) 0.0120(14) C459 0.0326(18) 0.0283(16) 0.0436(18) -0.0090(14) -0.0100(12) 0.0138(12) C460 0.0358(18) 0.023(3) 0.035(2) 0.002(2) -0.0129(16) 0.0089(18) Cl1 0.0528(6) 0.0396(5) 0.0741(7) -0.0313(5) 0.0195(5) -0.0129(4) Cl2 0.0550(7) 0.0796(8) 0.0849(8) -0.0501(7) -0.0182(5) -0.0143(5) C41 0.037(3) 0.0367(12) 0.039(3) -0.0233(16) 0.0105(18) -0.0090(15) C42 0.0298(15) 0.0470(13) 0.0406(17) -0.0278(13) 0.0044(11) -0.0077(12) C43 0.033(2) 0.0432(14) 0.041(2) -0.0176(15) 0.0032(14) -0.0056(14) C44 0.045(2) 0.0433(16) 0.048(2) -0.0186(14) 0.0088(13) -0.0202(14) C45 0.041(2) 0.0569(17) 0.044(2) -0.0214(15) 0.0011(13) -0.0254(15) C46 0.0375(17) 0.0461(14) 0.0365(18) -0.0137(14) 0.0017(12) -0.0087(14) Cl5 0.065(3) 0.080(3) 0.083(3) -0.034(3) -0.023(2) -0.017(2) Cl6 0.070(3) 0.048(2) 0.075(3) -0.0066(19) 0.004(2) -0.0038(18) C61 0.038(6) 0.051(3) 0.046(7) -0.010(4) 0.003(4) -0.014(4) C62 0.023(8) 0.048(3) 0.043(10) -0.015(5) 0.018(5) -0.008(5) C63 0.055(7) 0.068(5) 0.054(7) -0.026(5) 0.005(4) -0.022(5) C64 0.032(7) 0.079(6) 0.081(9) -0.035(6) -0.007(5) 0.001(5) C66 0.058(8) 0.063(5) 0.046(7) -0.022(5) -0.003(5) 0.006(5) C65 0.029(7) 0.044(3) 0.053(8) -0.022(4) 0.016(4) 0.003(4) Cl3 0.0383(6) 0.0723(10) 0.0582(8) -0.0307(7) 0.0009(5) -0.0171(6) Cl4 0.0783(10) 0.0525(8) 0.0856(11) -0.0363(7) -0.0313(8) -0.0077(7) C51 0.0398(15) 0.043(2) 0.029(3) -0.012(2) -0.0078(19) -0.0119(16) C52 0.0477(16) 0.0458(18) 0.030(2) -0.0111(18) -0.0116(17) -0.0169(14) C53 0.0540(18) 0.074(3) 0.037(3) -0.024(3) -0.001(2) -0.0315(18) C54 0.043(2) 0.090(3) 0.054(3) -0.033(3) 0.000(2) -0.0161(19) C55 0.053(2) 0.076(4) 0.088(4) -0.051(4) -0.012(3) -0.001(2) C56 0.0498(18) 0.047(2) 0.065(3) -0.025(2) -0.015(2) -0.0080(17) Cl7 0.182(6) 0.063(3) 0.189(6) -0.078(3) -0.065(5) 0.017(3) Cl8 0.086(3) 0.087(3) 0.143(4) 0.014(3) -0.027(3) -0.048(3) C71 0.068(4) 0.045(4) 0.066(7) -0.028(5) -0.014(5) -0.005(3) C72 0.061(4) 0.048(5) 0.047(8) -0.002(6) -0.005(5) -0.017(4) C73 0.065(5) 0.055(4) 0.046(6) -0.013(5) -0.005(5) 0.002(3) C74 0.093(6) 0.045(5) 0.058(7) -0.023(5) -0.014(6) -0.008(4) C75 0.068(5) 0.053(5) 0.066(7) -0.011(6) -0.026(5) -0.019(4) C76 0.053(4) 0.065(5) 0.049(7) -0.023(6) -0.005(5) -0.007(4) C1S 0.071(4) 0.135(6) 0.068(4) -0.036(4) 0.010(3) -0.021(4) C2S 0.060(4) 0.109(4) 0.059(3) -0.023(3) 0.005(3) -0.021(3) C3S 0.181(7) 0.073(4) 0.096(5) -0.038(3) 0.009(4) -0.057(4) C11S 0.096(7) 0.087(5) 0.090(7) -0.013(5) -0.045(6) -0.008(5) C12S 0.099(7) 0.079(5) 0.091(6) -0.047(5) -0.026(4) -0.030(5) C13S 0.106(8) 0.164(9) 0.163(9) -0.044(7) 0.066(7) 0.014(7) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 Fe1 0.3764(14) 2_575 ? Fe1 N2 1.9689(18) . ? Fe1 N2 2.0108(19) 2_575 ? Fe1 N1 2.0144(18) . ? Fe1 N1 2.0196(18) 2_575 ? Fe1 C330 2.498(3) . ? Fe1 C407 2.499(3) . ? N1 C104 1.376(3) . ? N1 C101 1.383(3) . ? N1 Fe1 2.0196(18) 2_575 ? N2 C106 1.372(3) . ? N2 C109 1.380(3) . ? N2 Fe1 2.0108(19) 2_575 ? C101 C110 1.388(3) . ? C101 C102 1.448(3) . ? C102 C103 1.338(3) . ? C102 H102 0.9500 . ? C103 C104 1.449(3) . ? C103 H103 0.9500 . ? C104 C105 1.381(3) . ? C105 C106 1.405(3) . ? C105 C117 1.492(3) . ? C106 C107 1.435(3) . ? C107 C108 1.359(3) . ? C107 H107 0.9500 . ? C108 C109 1.420(3) . ? C108 H108 0.9500 . ? C109 C110 1.400(3) 2_575 ? C110 C109 1.400(3) 2_575 ? C110 C111 1.492(3) . ? C111 C116 1.380(3) . ? C111 C112 1.394(3) . ? C112 C113 1.391(3) . ? C112 H112 0.9500 . ? C113 C114 1.366(4) . ? C113 H113 0.9500 . ? C114 C115 1.382(4) . ? C114 H114 0.9500 . ? C115 C116 1.389(3) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C117 C122 1.387(3) . ? C117 C118 1.399(3) . ? C118 C119 1.377(3) . ? C118 H118 0.9500 . ? C119 C120 1.389(4) . ? C119 H119 0.9500 . ? C120 C121 1.393(4) . ? C120 H120 0.9500 . ? C121 C122 1.381(3) . ? C121 H121 0.9500 . ? C122 H122 0.9500 . ? Fe2 Fe2 0.3080(17) 2_666 ? Fe2 N4 1.985(2) 2_666 ? Fe2 N3 1.996(2) . ? Fe2 N3 2.010(2) 2_666 ? Fe2 N4 2.012(2) . ? N3 C204 1.377(3) . ? N3 C201 1.379(3) . ? N3 Fe2 2.010(2) 2_666 ? N4 C209 1.381(3) . ? N4 C206 1.388(3) . ? N4 Fe2 1.985(2) 2_666 ? C201 C210 1.394(3) . ? C201 C202 1.432(3) . ? C202 C203 1.346(3) . ? C202 H202 0.9500 . ? C203 C204 1.442(3) . ? C203 H203 0.9500 . ? C204 C205 1.401(3) . ? C205 C206 1.390(3) . ? C205 C217 1.486(3) . ? C206 C207 1.443(3) . ? C207 C208 1.356(3) . ? C207 H207 0.9500 . ? C208 C209 1.432(3) . ? C208 H208 0.9500 . ? C209 C210 1.390(3) 2_666 ? C210 C209 1.390(3) 2_666 ? C210 C211 1.500(3) . ? C211 C212 1.392(3) . ? C211 C216 1.396(3) . ? C212 C213 1.393(3) . ? C212 H212 0.9500 . ? C213 C214 1.380(4) . ? C213 H213 0.9500 . ? C214 C215 1.378(4) . ? C214 H214 0.9500 . ? C215 C216 1.380(3) . ? C215 H215 0.9500 . ? C216 H216 0.9500 . ? C217 C222 1.390(3) . ? C217 C218 1.393(3) . ? C218 C219 1.397(3) . ? C218 H218 0.9500 . ? C219 C220 1.364(4) . ? C219 H219 0.9500 . ? C220 C221 1.381(4) . ? C220 H220 0.9500 . ? C221 C222 1.390(3) . ? C221 H221 0.9500 . ? C222 H222 0.9500 . ? C301 C306 1.3831(17) . ? C301 C305 1.4480(15) . ? C301 C302 1.4499(15) . ? C302 C311 1.3822(17) . ? C302 C303 1.4495(15) . ? C303 C316 1.3838(17) . ? C303 C304 1.4495(15) . ? C304 C321 1.3822(17) . ? C304 C305 1.4504(15) . ? C305 C326 1.3831(17) . ? C306 C310 1.4496(15) . ? C306 C307 1.4524(15) . ? C307 C330 1.3819(17) . ? C307 C308 1.4536(15) . ? C308 C349 1.3812(17) . ? C308 C309 1.4530(15) . ? C309 C353 1.3834(17) . ? C309 C310 1.4496(15) . ? C310 C312 1.3841(17) . ? C311 C312 1.4503(15) . ? C311 C315 1.4514(15) . ? C312 C313 1.4495(15) . ? C313 C354 1.3824(17) . ? C313 C314 1.4501(15) . ? C314 C358 1.3831(17) . ? C314 C315 1.4519(15) . ? C315 C317 1.3826(17) . ? C316 C320 1.4485(15) . ? C316 C317 1.4488(15) . ? C317 C318 1.4476(15) . ? C318 C359 1.3845(17) . ? C318 C319 1.4465(15) . ? C319 C338 1.3837(17) . ? C319 C320 1.4488(15) . ? C320 C322 1.3828(17) . ? C321 C325 1.4477(15) . ? C321 C322 1.4504(15) . ? C322 C323 1.4487(15) . ? C323 C339 1.3841(17) . ? C323 C324 1.4494(15) . ? C324 C343 1.3809(17) . ? C324 C325 1.4495(15) . ? C325 C327 1.3851(17) . ? C326 C327 1.4486(15) . ? C326 C330 1.4491(15) . ? C327 C328 1.4472(15) . ? C328 C344 1.3850(17) . ? C328 C329 1.4475(15) . ? C329 C348 1.3835(17) . ? C329 C330 1.4502(15) . ? C331 C336 1.3832(17) . ? C331 C332 1.4493(15) . ? C331 C335 1.4497(17) . ? C332 C341 1.3826(17) . ? C332 C333 1.4490(15) . ? C333 C346 1.3848(17) . ? C333 C334 1.4485(15) . ? C334 C351 1.3830(17) . ? C334 C335 1.4483(15) . ? C335 C356 1.3844(18) . ? C336 C340 1.4483(15) . ? C336 C337 1.4491(15) . ? C337 C360 1.3816(17) . ? C337 C338 1.4506(15) . ? C338 C339 1.4470(15) . ? C339 C340 1.4446(15) . ? C340 C342 1.3849(17) . ? C341 C342 1.4480(15) . ? C341 C345 1.4493(15) . ? C342 C343 1.4502(15) . ? C343 C344 1.4498(15) . ? C344 C345 1.4469(15) . ? C345 C347 1.3823(17) . ? C346 C350 1.4485(15) . ? C346 C347 1.4493(15) . ? C347 C348 1.4512(15) . ? C348 C349 1.4494(15) . ? C349 C350 1.4519(15) . ? C350 C352 1.3827(17) . ? C351 C352 1.4511(15) . ? C351 C355 1.4513(15) . ? C352 C353 1.4487(15) . ? C353 C354 1.4508(15) . ? C354 C355 1.4524(15) . ? C355 C357 1.3827(17) . ? C356 C360 1.4486(15) . ? C356 C357 1.4491(15) . ? C357 C358 1.4495(15) . ? C358 C359 1.4471(15) . ? C359 C360 1.4502(15) . ? C401 C406 1.384(2) . ? C401 C405 1.449(2) . ? C401 C402 1.450(2) . ? C402 C411 1.382(2) . ? C402 C403 1.450(2) . ? C403 C416 1.382(2) . ? C403 C404 1.450(2) . ? C404 C421 1.383(2) . ? C404 C405 1.451(2) . ? C405 C426 1.382(2) . ? C406 C410 1.450(2) . ? C406 C407 1.453(2) . ? C407 C430 1.382(2) . ? C407 C408 1.457(2) . ? C408 C449 1.380(2) . ? C408 C409 1.455(2) . ? C409 C453 1.384(2) . ? C409 C410 1.450(2) . ? C410 C412 1.386(2) . ? C411 C412 1.451(2) . ? C411 C415 1.453(2) . ? C412 C413 1.450(2) . ? C413 C454 1.382(2) . ? C413 C414 1.451(2) . ? C414 C458 1.384(2) . ? C414 C415 1.453(2) . ? C415 C417 1.384(2) . ? C416 C420 1.448(2) . ? C416 C417 1.450(2) . ? C417 C418 1.448(2) . ? C418 C459 1.385(2) . ? C418 C419 1.447(2) . ? C419 C438 1.383(2) . ? C419 C420 1.448(2) . ? C420 C422 1.382(2) . ? C421 C425 1.448(2) . ? C421 C422 1.451(2) . ? C422 C423 1.449(2) . ? C423 C439 1.383(2) . ? C423 C424 1.449(2) . ? C424 C443 1.380(2) . ? C424 C425 1.450(2) . ? C425 C427 1.385(2) . ? C426 C427 1.448(2) . ? C426 C430 1.448(2) . ? C427 C428 1.448(2) . ? C428 C444 1.385(2) . ? C428 C429 1.448(2) . ? C429 C448 1.383(2) . ? C429 C430 1.448(2) . ? C431 C436 1.383(2) . ? C431 C435 1.448(2) . ? C431 C432 1.449(2) . ? C432 C441 1.381(2) . ? C432 C433 1.450(2) . ? C433 C446 1.386(2) . ? C433 C434 1.448(2) . ? C434 C451 1.382(2) . ? C434 C435 1.448(2) . ? C435 C456 1.386(2) . ? C436 C440 1.448(2) . ? C436 C437 1.448(2) . ? C437 C460 1.380(2) . ? C437 C438 1.452(2) . ? C438 C439 1.447(2) . ? C439 C440 1.442(2) . ? C440 C442 1.384(2) . ? C441 C442 1.447(2) . ? C441 C445 1.449(2) . ? C442 C443 1.450(2) . ? C443 C444 1.450(2) . ? C444 C445 1.445(2) . ? C445 C447 1.379(2) . ? C446 C450 1.448(2) . ? C446 C447 1.450(2) . ? C447 C448 1.451(2) . ? C448 C449 1.447(2) . ? C449 C450 1.453(2) . ? C450 C452 1.383(2) . ? C451 C455 1.451(2) . ? C451 C452 1.452(2) . ? C452 C453 1.448(2) . ? C453 C454 1.451(2) . ? C454 C455 1.454(2) . ? C455 C457 1.383(2) . ? C456 C460 1.448(2) . ? C456 C457 1.449(2) . ? C457 C458 1.451(2) . ? C458 C459 1.446(2) . ? C459 C460 1.451(2) . ? Cl1 C41 1.7243(14) . ? Cl2 C42 1.7166(15) . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C43 H43 0.9500 . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 C46 1.3900 . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? Cl5 C61 1.7242(18) . ? Cl6 C62 1.7180(18) . ? C61 C62 1.3900 . ? C61 C65 1.3900 . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C63 H63 0.9500 . ? C64 C66 1.3900 . ? C64 H64 0.9500 . ? C66 C65 1.3900 . ? C66 H66 0.9500 . ? C65 H65 0.9500 . ? Cl3 C51 1.7237(16) . ? Cl4 C52 1.7195(17) . ? C51 C52 1.3900 . ? C51 C56 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C53 H53 0.9500 . ? C54 C55 1.3900 . ? C54 H54 0.9500 . ? C55 C56 1.3900 . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? Cl7 C71 1.7247(18) . ? Cl8 C72 1.7190(18) . ? C71 C72 1.3900 . ? C71 C76 1.3900 . ? C72 C73 1.3900 . ? C73 C74 1.3900 . ? C73 H73 0.9500 . ? C74 C75 1.3900 . ? C74 H74 0.9500 . ? C75 C76 1.3900 . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? Cl9 C91 1.7243(18) . ? Cl10 C92 1.718(2) . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C93 H93 0.9500 . ? C94 C95 1.3900 . ? C94 H94 0.9500 . ? C95 C96 1.3900 . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? C1S C2S 1.573(5) . ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 0.9800 . ? C2S C3S 1.576(5) . ? C2S H2S1 0.9900 . ? C2S H2S2 0.9900 . ? C3S C3S 1.570(5) 2_667 ? C3S H3S1 0.9900 . ? C3S H3S2 0.9900 . ? C11S C12S 1.573(5) . ? C11S H11A 0.9800 . ? C11S H11B 0.9800 . ? C11S H11C 0.9800 . ? C12S C13S 1.575(5) . ? C12S H12A 0.9900 . ? C12S H12B 0.9900 . ? C13S C13S 1.571(5) 2_667 ? C13S H13A 0.9900 . ? C13S H13B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Fe1 Fe1 N2 91.0(3) 2_575 . ? Fe1 Fe1 N2 78.2(3) 2_575 2_575 ? N2 Fe1 N2 169.21(4) . 2_575 ? Fe1 Fe1 N1 85.4(3) 2_575 . ? N2 Fe1 N1 89.87(8) . . ? N2 Fe1 N1 89.27(8) 2_575 . ? Fe1 Fe1 N1 83.9(3) 2_575 2_575 ? N2 Fe1 N1 90.31(8) . 2_575 ? N2 Fe1 N1 88.55(7) 2_575 2_575 ? N1 Fe1 N1 169.29(4) . 2_575 ? Fe1 Fe1 C330 164.7(3) 2_575 . ? N2 Fe1 C330 97.84(7) . . ? N2 Fe1 C330 92.69(7) 2_575 . ? N1 Fe1 C330 82.11(7) . . ? N1 Fe1 C330 108.46(7) 2_575 . ? Fe1 Fe1 C407 164.5(3) 2_575 . ? N2 Fe1 C407 96.71(8) . . ? N2 Fe1 C407 93.78(8) 2_575 . ? N1 Fe1 C407 81.10(8) . . ? N1 Fe1 C407 109.50(8) 2_575 . ? C330 Fe1 C407 1.50(8) . . ? C104 N1 C101 105.54(16) . . ? C104 N1 Fe1 126.59(13) . . ? C101 N1 Fe1 127.72(14) . . ? C104 N1 Fe1 127.63(13) . 2_575 ? C101 N1 Fe1 126.13(14) . 2_575 ? Fe1 N1 Fe1 10.71(4) . 2_575 ? C106 N2 C109 105.23(16) . . ? C106 N2 Fe1 127.64(14) . . ? C109 N2 Fe1 126.67(14) . . ? C106 N2 Fe1 127.63(14) . 2_575 ? C109 N2 Fe1 126.82(14) . 2_575 ? Fe1 N2 Fe1 10.79(4) . 2_575 ? N1 C101 C110 125.70(18) . . ? N1 C101 C102 110.03(18) . . ? C110 C101 C102 124.26(19) . . ? C103 C102 C101 107.02(19) . . ? C103 C102 H102 126.5 . . ? C101 C102 H102 126.5 . . ? C102 C103 C104 107.46(19) . . ? C102 C103 H103 126.3 . . ? C104 C103 H103 126.3 . . ? N1 C104 C105 125.99(18) . . ? N1 C104 C103 109.95(17) . . ? C105 C104 C103 124.04(18) . . ? C104 C105 C106 123.26(18) . . ? C104 C105 C117 118.69(17) . . ? C106 C105 C117 118.05(18) . . ? N2 C106 C105 125.91(18) . . ? N2 C106 C107 110.43(17) . . ? C105 C106 C107 123.66(18) . . ? C108 C107 C106 106.59(19) . . ? C108 C107 H107 126.7 . . ? C106 C107 H107 126.7 . . ? C107 C108 C109 107.12(19) . . ? C107 C108 H108 126.4 . . ? C109 C108 H108 126.4 . . ? N2 C109 C110 126.68(19) . 2_575 ? N2 C109 C108 110.62(17) . . ? C110 C109 C108 122.70(19) 2_575 . ? C101 C110 C109 123.23(19) . 2_575 ? C101 C110 C111 118.61(18) . . ? C109 C110 C111 118.16(18) 2_575 . ? C116 C111 C112 118.2(2) . . ? C116 C111 C110 122.0(2) . . ? C112 C111 C110 119.81(19) . . ? C113 C112 C111 120.6(2) . . ? C113 C112 H112 119.7 . . ? C111 C112 H112 119.7 . . ? C114 C113 C112 120.6(2) . . ? C114 C113 H113 119.7 . . ? C112 C113 H113 119.7 . . ? C113 C114 C115 119.5(2) . . ? C113 C114 H114 120.3 . . ? C115 C114 H114 120.3 . . ? C114 C115 C116 120.3(2) . . ? C114 C115 H115 119.9 . . ? C116 C115 H115 119.9 . . ? C111 C116 C115 121.0(2) . . ? C111 C116 H116 119.5 . . ? C115 C116 H116 119.5 . . ? C122 C117 C118 118.25(19) . . ? C122 C117 C105 120.72(19) . . ? C118 C117 C105 121.02(19) . . ? C119 C118 C117 120.9(2) . . ? C119 C118 H118 119.5 . . ? C117 C118 H118 119.5 . . ? C118 C119 C120 120.6(2) . . ? C118 C119 H119 119.7 . . ? C120 C119 H119 119.7 . . ? C119 C120 C121 118.7(2) . . ? C119 C120 H120 120.7 . . ? C121 C120 H120 120.7 . . ? C122 C121 C120 120.7(2) . . ? C122 C121 H121 119.7 . . ? C120 C121 H121 119.7 . . ? C121 C122 C117 120.9(2) . . ? C121 C122 H122 119.6 . . ? C117 C122 H122 119.6 . . ? Fe2 Fe2 N4 90.5(4) 2_666 2_666 ? Fe2 Fe2 N3 88.2(4) 2_666 . ? N4 Fe2 N3 90.63(8) 2_666 . ? Fe2 Fe2 N3 83.0(4) 2_666 2_666 ? N4 Fe2 N3 89.46(8) 2_666 2_666 ? N3 Fe2 N3 171.19(5) . 2_666 ? Fe2 Fe2 N4 80.7(4) 2_666 . ? N4 Fe2 N4 171.19(5) 2_666 . ? N3 Fe2 N4 89.11(8) . . ? N3 Fe2 N4 89.47(8) 2_666 . ? C204 N3 C201 105.01(16) . . ? C204 N3 Fe2 128.22(14) . . ? C201 N3 Fe2 126.50(14) . . ? C204 N3 Fe2 127.22(14) . 2_666 ? C201 N3 Fe2 127.53(14) . 2_666 ? Fe2 N3 Fe2 8.81(5) . 2_666 ? C209 N4 C206 105.43(16) . . ? C209 N4 Fe2 126.35(14) . 2_666 ? C206 N4 Fe2 127.57(14) . 2_666 ? C209 N4 Fe2 127.07(14) . . ? C206 N4 Fe2 127.46(14) . . ? Fe2 N4 Fe2 8.81(5) 2_666 . ? N3 C201 C210 125.63(19) . . ? N3 C201 C202 110.39(18) . . ? C210 C201 C202 123.98(19) . . ? C203 C202 C201 107.54(19) . . ? C203 C202 H202 126.2 . . ? C201 C202 H202 126.2 . . ? C202 C203 C204 106.46(19) . . ? C202 C203 H203 126.8 . . ? C204 C203 H203 126.8 . . ? N3 C204 C205 125.81(19) . . ? N3 C204 C203 110.60(18) . . ? C205 C204 C203 123.59(19) . . ? C206 C205 C204 123.14(19) . . ? C206 C205 C217 118.64(18) . . ? C204 C205 C217 118.15(19) . . ? N4 C206 C205 125.90(19) . . ? N4 C206 C207 109.71(18) . . ? C205 C206 C207 124.36(19) . . ? C208 C207 C206 107.22(19) . . ? C208 C207 H207 126.4 . . ? C206 C207 H207 126.4 . . ? C207 C208 C209 107.03(19) . . ? C207 C208 H208 126.5 . . ? C209 C208 H208 126.5 . . ? N4 C209 C210 126.11(19) . 2_666 ? N4 C209 C208 110.59(18) . . ? C210 C209 C208 123.3(2) 2_666 . ? C209 C210 C201 123.85(19) 2_666 . ? C209 C210 C211 118.44(18) 2_666 . ? C201 C210 C211 117.68(18) . . ? C212 C211 C216 119.2(2) . . ? C212 C211 C210 120.0(2) . . ? C216 C211 C210 120.80(19) . . ? C211 C212 C213 120.1(2) . . ? C211 C212 H212 120.0 . . ? C213 C212 H212 120.0 . . ? C214 C213 C212 120.3(2) . . ? C214 C213 H213 119.9 . . ? C212 C213 H213 119.9 . . ? C215 C214 C213 119.6(2) . . ? C215 C214 H214 120.2 . . ? C213 C214 H214 120.2 . . ? C214 C215 C216 121.0(2) . . ? C214 C215 H215 119.5 . . ? C216 C215 H215 119.5 . . ? C215 C216 C211 119.9(2) . . ? C215 C216 H216 120.0 . . ? C211 C216 H216 120.0 . . ? C222 C217 C218 117.6(2) . . ? C222 C217 C205 121.1(2) . . ? C218 C217 C205 121.3(2) . . ? C217 C218 C219 120.8(3) . . ? C217 C218 H218 119.6 . . ? C219 C218 H218 119.6 . . ? C220 C219 C218 120.4(3) . . ? C220 C219 H219 119.8 . . ? C218 C219 H219 119.8 . . ? C219 C220 C221 120.0(2) . . ? C219 C220 H220 120.0 . . ? C221 C220 H220 120.0 . . ? C220 C221 C222 119.8(3) . . ? C220 C221 H221 120.1 . . ? C222 C221 H221 120.1 . . ? C217 C222 C221 121.3(3) . . ? C217 C222 H222 119.3 . . ? C221 C222 H222 119.3 . . ? C306 C301 C305 120.10(10) . . ? C306 C301 C302 120.00(10) . . ? C305 C301 C302 106.7(2) . . ? C311 C302 C303 120.11(10) . . ? C311 C302 C301 120.00(10) . . ? C303 C302 C301 109.2(2) . . ? C316 C303 C302 119.93(10) . . ? C316 C303 C304 119.91(10) . . ? C302 C303 C304 107.4(2) . . ? C321 C304 C303 120.11(10) . . ? C321 C304 C305 119.86(10) . . ? C303 C304 C305 107.7(2) . . ? C326 C305 C301 119.99(10) . . ? C326 C305 C304 119.85(10) . . ? C301 C305 C304 109.0(2) . . ? C301 C306 C310 119.99(10) . . ? C301 C306 C307 119.88(10) . . ? C310 C306 C307 109.4(2) . . ? C330 C307 C306 119.88(10) . . ? C330 C307 C308 119.98(10) . . ? C306 C307 C308 106.4(2) . . ? C349 C308 C309 119.99(10) . . ? C349 C308 C307 119.86(10) . . ? C309 C308 C307 109.1(2) . . ? C353 C309 C310 119.95(10) . . ? C353 C309 C308 119.95(10) . . ? C310 C309 C308 107.7(2) . . ? C312 C310 C309 120.01(10) . . ? C312 C310 C306 119.98(10) . . ? C309 C310 C306 107.5(2) . . ? C302 C311 C312 120.01(10) . . ? C302 C311 C315 119.93(10) . . ? C312 C311 C315 108.6(2) . . ? C310 C312 C313 120.01(10) . . ? C310 C312 C311 119.97(10) . . ? C313 C312 C311 108.0(2) . . ? C354 C313 C312 120.01(10) . . ? C354 C313 C314 120.16(10) . . ? C312 C313 C314 107.5(2) . . ? C358 C314 C313 119.87(10) . . ? C358 C314 C315 119.81(10) . . ? C313 C314 C315 108.9(2) . . ? C317 C315 C311 119.92(10) . . ? C317 C315 C314 119.93(10) . . ? C311 C315 C314 107.0(2) . . ? C303 C316 C320 119.99(10) . . ? C303 C316 C317 119.97(10) . . ? C320 C316 C317 107.6(2) . . ? C315 C317 C318 120.18(10) . . ? C315 C317 C316 120.11(10) . . ? C318 C317 C316 108.0(2) . . ? C359 C318 C319 120.10(10) . . ? C359 C318 C317 119.88(10) . . ? C319 C318 C317 108.4(2) . . ? C338 C319 C318 120.06(10) . . ? C338 C319 C320 120.01(10) . . ? C318 C319 C320 107.5(2) . . ? C322 C320 C316 120.09(10) . . ? C322 C320 C319 120.03(10) . . ? C316 C320 C319 108.5(2) . . ? C304 C321 C325 120.27(10) . . ? C304 C321 C322 119.95(10) . . ? C325 C321 C322 108.1(2) . . ? C320 C322 C323 119.95(10) . . ? C320 C322 C321 119.94(10) . . ? C323 C322 C321 108.2(2) . . ? C339 C323 C322 119.99(10) . . ? C339 C323 C324 119.74(10) . . ? C322 C323 C324 107.6(2) . . ? C343 C324 C323 120.11(10) . . ? C343 C324 C325 120.22(10) . . ? C323 C324 C325 108.5(2) . . ? C327 C325 C321 119.89(10) . . ? C327 C325 C324 119.79(10) . . ? C321 C325 C324 107.7(2) . . ? C305 C326 C327 120.23(10) . . ? C305 C326 C330 119.93(10) . . ? C327 C326 C330 106.0(2) . . ? C325 C327 C328 119.96(10) . . ? C325 C327 C326 119.81(10) . . ? C328 C327 C326 110.3(2) . . ? C344 C328 C327 120.17(10) . . ? C344 C328 C329 119.92(10) . . ? C327 C328 C329 106.4(2) . . ? C348 C329 C328 120.15(10) . . ? C348 C329 C330 119.89(10) . . ? C328 C329 C330 108.4(2) . . ? C307 C330 C326 120.13(10) . . ? C307 C330 C329 120.06(10) . . ? C326 C330 C329 108.9(2) . . ? C307 C330 Fe1 78.97(17) . . ? C326 C330 Fe1 111.21(18) . . ? C329 C330 Fe1 114.09(17) . . ? C336 C331 C332 120.00(10) . . ? C336 C331 C335 119.91(13) . . ? C332 C331 C335 108.0(2) . . ? C341 C332 C333 120.14(10) . . ? C341 C332 C331 119.97(10) . . ? C333 C332 C331 107.5(2) . . ? C346 C333 C334 119.91(10) . . ? C346 C333 C332 119.92(10) . . ? C334 C333 C332 108.8(2) . . ? C351 C334 C335 120.06(10) . . ? C351 C334 C333 120.24(10) . . ? C335 C334 C333 107.2(2) . . ? C356 C335 C334 119.97(10) . . ? C356 C335 C331 120.07(13) . . ? C334 C335 C331 108.5(2) . . ? C331 C336 C340 120.02(10) . . ? C331 C336 C337 119.99(10) . . ? C340 C336 C337 108.3(2) . . ? C360 C337 C336 120.09(11) . . ? C360 C337 C338 120.00(10) . . ? C336 C337 C338 107.3(2) . . ? C319 C338 C339 119.94(10) . . ? C319 C338 C337 119.90(10) . . ? C339 C338 C337 108.6(2) . . ? C323 C339 C340 120.18(10) . . ? C323 C339 C338 120.07(10) . . ? C340 C339 C338 107.7(2) . . ? C342 C340 C339 120.12(10) . . ? C342 C340 C336 119.97(10) . . ? C339 C340 C336 108.1(2) . . ? C332 C341 C342 120.08(10) . . ? C332 C341 C345 119.91(10) . . ? C342 C341 C345 108.0(2) . . ? C340 C342 C341 119.96(10) . . ? C340 C342 C343 119.73(10) . . ? C341 C342 C343 108.4(2) . . ? C324 C343 C344 120.02(10) . . ? C324 C343 C342 120.10(10) . . ? C344 C343 C342 107.3(2) . . ? C328 C344 C345 119.91(10) . . ? C328 C344 C343 119.77(10) . . ? C345 C344 C343 108.6(2) . . ? C347 C345 C344 120.27(10) . . ? C347 C345 C341 120.02(10) . . ? C344 C345 C341 107.7(2) . . ? C333 C346 C350 119.90(10) . . ? C333 C346 C347 119.92(10) . . ? C350 C346 C347 108.5(2) . . ? C345 C347 C346 120.08(10) . . ? C345 C347 C348 119.82(10) . . ? C346 C347 C348 108.1(2) . . ? C329 C348 C349 120.06(10) . . ? C329 C348 C347 119.91(10) . . ? C349 C348 C347 107.4(2) . . ? C308 C349 C348 120.10(10) . . ? C308 C349 C350 119.99(10) . . ? C348 C349 C350 108.9(2) . . ? C352 C350 C346 120.18(10) . . ? C352 C350 C349 119.99(10) . . ? C346 C350 C349 107.2(2) . . ? C334 C351 C352 119.81(10) . . ? C334 C351 C355 119.98(10) . . ? C352 C351 C355 108.0(2) . . ? C350 C352 C353 120.06(10) . . ? C350 C352 C351 119.96(10) . . ? C353 C352 C351 107.9(2) . . ? C309 C353 C352 120.01(10) . . ? C309 C353 C354 120.04(10) . . ? C352 C353 C354 108.2(2) . . ? C313 C354 C353 119.98(10) . . ? C313 C354 C355 119.93(10) . . ? C353 C354 C355 107.8(2) . . ? C357 C355 C351 119.92(10) . . ? C357 C355 C354 119.89(10) . . ? C351 C355 C354 108.0(2) . . ? C335 C356 C360 119.90(13) . . ? C335 C356 C357 119.98(10) . . ? C360 C356 C357 107.0(2) . . ? C355 C357 C356 120.06(10) . . ? C355 C357 C358 120.10(10) . . ? C356 C357 C358 108.6(2) . . ? C314 C358 C359 120.18(10) . . ? C314 C358 C357 120.05(10) . . ? C359 C358 C357 108.0(2) . . ? C318 C359 C358 120.00(10) . . ? C318 C359 C360 119.82(10) . . ? C358 C359 C360 107.4(2) . . ? C337 C360 C356 120.02(10) . . ? C337 C360 C359 120.09(10) . . ? C356 C360 C359 109.0(2) . . ? C406 C401 C405 119.96(19) . . ? C406 C401 C402 120.11(19) . . ? C405 C401 C402 106.6(2) . . ? C411 C402 C403 119.89(18) . . ? C411 C402 C401 120.12(18) . . ? C403 C402 C401 109.3(2) . . ? C416 C403 C404 120.20(18) . . ? C416 C403 C402 120.09(18) . . ? C404 C403 C402 107.3(2) . . ? C421 C404 C403 120.15(18) . . ? C421 C404 C405 119.66(18) . . ? C403 C404 C405 107.8(2) . . ? C426 C405 C401 120.07(18) . . ? C426 C405 C404 119.64(18) . . ? C401 C405 C404 109.0(2) . . ? C401 C406 C410 119.90(18) . . ? C401 C406 C407 120.02(18) . . ? C410 C406 C407 109.4(2) . . ? C430 C407 C406 119.70(19) . . ? C430 C407 C408 119.94(19) . . ? C406 C407 C408 106.3(2) . . ? C430 C407 Fe1 112.3(2) . . ? C406 C407 Fe1 79.01(19) . . ? C408 C407 Fe1 112.51(19) . . ? C449 C408 C409 119.91(18) . . ? C449 C408 C407 119.82(18) . . ? C409 C408 C407 109.1(2) . . ? C453 C409 C410 120.08(18) . . ? C453 C409 C408 120.03(18) . . ? C410 C409 C408 107.6(2) . . ? C412 C410 C409 119.85(18) . . ? C412 C410 C406 119.77(18) . . ? C409 C410 C406 107.6(2) . . ? C402 C411 C412 119.70(18) . . ? C402 C411 C415 120.00(18) . . ? C412 C411 C415 108.7(2) . . ? C410 C412 C413 120.01(18) . . ? C410 C412 C411 120.34(18) . . ? C413 C412 C411 107.9(2) . . ? C454 C413 C412 120.13(18) . . ? C454 C413 C414 120.10(18) . . ? C412 C413 C414 107.6(2) . . ? C458 C414 C413 119.85(18) . . ? C458 C414 C415 119.66(18) . . ? C413 C414 C415 108.8(2) . . ? C417 C415 C414 119.75(18) . . ? C417 C415 C411 120.09(18) . . ? C414 C415 C411 106.9(2) . . ? C403 C416 C420 119.72(18) . . ? C403 C416 C417 120.17(18) . . ? C420 C416 C417 107.8(2) . . ? C415 C417 C418 120.53(18) . . ? C415 C417 C416 119.74(18) . . ? C418 C417 C416 107.8(2) . . ? C459 C418 C419 120.24(18) . . ? C459 C418 C417 119.58(18) . . ? C419 C418 C417 108.4(2) . . ? C438 C419 C418 120.02(19) . . ? C438 C419 C420 119.78(18) . . ? C418 C419 C420 107.6(2) . . ? C422 C420 C419 120.33(18) . . ? C422 C420 C416 120.10(18) . . ? C419 C420 C416 108.4(2) . . ? C404 C421 C425 120.62(18) . . ? C404 C421 C422 119.55(18) . . ? C425 C421 C422 108.0(2) . . ? C420 C422 C423 119.84(18) . . ? C420 C422 C421 120.27(18) . . ? C423 C422 C421 108.2(2) . . ? C439 C423 C422 119.83(18) . . ? C439 C423 C424 119.62(18) . . ? C422 C423 C424 107.6(2) . . ? C443 C424 C423 120.01(18) . . ? C443 C424 C425 120.39(18) . . ? C423 C424 C425 108.4(2) . . ? C427 C425 C421 119.74(19) . . ? C427 C425 C424 119.64(18) . . ? C421 C425 C424 107.8(2) . . ? C405 C426 C427 120.66(19) . . ? C405 C426 C430 119.89(18) . . ? C427 C426 C430 106.0(2) . . ? C425 C427 C428 119.91(18) . . ? C425 C427 C426 119.60(18) . . ? C428 C427 C426 110.3(2) . . ? C444 C428 C429 119.83(18) . . ? C444 C428 C427 120.39(18) . . ? C429 C428 C427 106.3(2) . . ? C448 C429 C428 120.21(18) . . ? C448 C429 C430 119.80(18) . . ? C428 C429 C430 108.5(2) . . ? C407 C430 C429 120.08(18) . . ? C407 C430 C426 120.27(18) . . ? C429 C430 C426 108.9(2) . . ? C436 C431 C435 119.8(2) . . ? C436 C431 C432 120.02(19) . . ? C435 C431 C432 108.1(2) . . ? C441 C432 C431 120.08(18) . . ? C441 C432 C433 120.23(18) . . ? C431 C432 C433 107.4(2) . . ? C446 C433 C434 119.67(18) . . ? C446 C433 C432 119.93(18) . . ? C434 C433 C432 108.8(2) . . ? C451 C434 C435 119.81(18) . . ? C451 C434 C433 120.85(18) . . ? C435 C434 C433 107.3(2) . . ? C456 C435 C434 119.94(18) . . ? C456 C435 C431 120.2(2) . . ? C434 C435 C431 108.4(2) . . ? C431 C436 C440 119.83(19) . . ? C431 C436 C437 120.15(18) . . ? C440 C436 C437 108.3(2) . . ? C460 C437 C436 119.96(19) . . ? C460 C437 C438 120.09(19) . . ? C436 C437 C438 107.2(2) . . ? C419 C438 C439 119.93(18) . . ? C419 C438 C437 119.82(18) . . ? C439 C438 C437 108.5(2) . . ? C423 C439 C440 120.43(18) . . ? C423 C439 C438 120.27(18) . . ? C440 C439 C438 107.8(2) . . ? C442 C440 C439 120.08(18) . . ? C442 C440 C436 120.12(18) . . ? C439 C440 C436 108.2(2) . . ? C432 C441 C442 119.97(18) . . ? C432 C441 C445 119.81(18) . . ? C442 C441 C445 108.0(2) . . ? C440 C442 C441 119.97(18) . . ? C440 C442 C443 119.57(18) . . ? C441 C442 C443 108.3(2) . . ? C424 C443 C444 120.05(18) . . ? C424 C443 C442 120.27(18) . . ? C444 C443 C442 107.4(2) . . ? C428 C444 C445 119.75(18) . . ? C428 C444 C443 119.56(18) . . ? C445 C444 C443 108.5(2) . . ? C447 C445 C444 120.71(18) . . ? C447 C445 C441 120.05(18) . . ? C444 C445 C441 107.8(2) . . ? C433 C446 C450 119.60(18) . . ? C433 C446 C447 119.64(18) . . ? C450 C446 C447 108.4(2) . . ? C445 C447 C446 120.33(18) . . ? C445 C447 C448 119.51(18) . . ? C446 C447 C448 108.2(2) . . ? C429 C448 C449 120.28(18) . . ? C429 C448 C447 119.98(18) . . ? C449 C448 C447 107.4(2) . . ? C408 C449 C448 120.03(18) . . ? C408 C449 C450 119.99(18) . . ? C448 C449 C450 108.9(2) . . ? C452 C450 C446 120.67(18) . . ? C452 C450 C449 120.03(18) . . ? C446 C450 C449 107.2(2) . . ? C434 C451 C455 120.36(18) . . ? C434 C451 C452 119.42(18) . . ? C455 C451 C452 108.0(2) . . ? C450 C452 C453 120.06(18) . . ? C450 C452 C451 119.79(18) . . ? C453 C452 C451 107.9(2) . . ? C409 C453 C452 119.96(18) . . ? C409 C453 C454 120.03(18) . . ? C452 C453 C454 108.3(2) . . ? C413 C454 C453 119.90(18) . . ? C413 C454 C455 120.09(18) . . ? C453 C454 C455 107.8(2) . . ? C457 C455 C451 119.81(19) . . ? C457 C455 C454 119.76(18) . . ? C451 C455 C454 108.0(2) . . ? C435 C456 C460 119.7(2) . . ? C435 C456 C457 120.17(19) . . ? C460 C456 C457 106.9(3) . . ? C455 C457 C456 119.88(18) . . ? C455 C457 C458 120.11(18) . . ? C456 C457 C458 108.7(2) . . ? C414 C458 C459 120.39(18) . . ? C414 C458 C457 120.10(18) . . ? C459 C458 C457 108.0(2) . . ? C418 C459 C458 120.07(18) . . ? C418 C459 C460 119.65(18) . . ? C458 C459 C460 107.4(2) . . ? C437 C460 C456 120.20(18) . . ? C437 C460 C459 120.15(18) . . ? C456 C460 C459 109.1(2) . . ? C42 C41 C46 120.0 . . ? C42 C41 Cl1 120.24(11) . . ? C46 C41 Cl1 119.76(11) . . ? C43 C42 C41 120.0 . . ? C43 C42 Cl2 119.31(11) . . ? C41 C42 Cl2 120.63(11) . . ? C42 C43 C44 120.0 . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 120.0 . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 H45 120.0 . . ? C46 C45 H45 120.0 . . ? C45 C46 C41 120.0 . . ? C45 C46 H46 120.0 . . ? C41 C46 H46 120.0 . . ? C62 C61 C65 120.0 . . ? C62 C61 Cl5 120.67(15) . . ? C65 C61 Cl5 119.25(15) . . ? C63 C62 C61 120.0 . . ? C63 C62 Cl6 119.06(15) . . ? C61 C62 Cl6 120.93(15) . . ? C62 C63 C64 120.0 . . ? C62 C63 H63 120.0 . . ? C64 C63 H63 120.0 . . ? C63 C64 C66 120.0 . . ? C63 C64 H64 120.0 . . ? C66 C64 H64 120.0 . . ? C65 C66 C64 120.0 . . ? C65 C66 H66 120.0 . . ? C64 C66 H66 120.0 . . ? C66 C65 C61 120.0 . . ? C66 C65 H65 120.0 . . ? C61 C65 H65 120.0 . . ? C52 C51 C56 120.0 . . ? C52 C51 Cl3 120.47(12) . . ? C56 C51 Cl3 119.53(12) . . ? C53 C52 C51 120.0 . . ? C53 C52 Cl4 119.42(12) . . ? C51 C52 Cl4 120.52(12) . . ? C54 C53 C52 120.0 . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C55 120.0 . . ? C53 C54 H54 120.0 . . ? C55 C54 H54 120.0 . . ? C56 C55 C54 120.0 . . ? C56 C55 H55 120.0 . . ? C54 C55 H55 120.0 . . ? C55 C56 C51 120.0 . . ? C55 C56 H56 120.0 . . ? C51 C56 H56 120.0 . . ? C72 C71 C76 120.0 . . ? C72 C71 Cl7 120.61(16) . . ? C76 C71 Cl7 119.30(16) . . ? C73 C72 C71 120.0 . . ? C73 C72 Cl8 119.00(15) . . ? C71 C72 Cl8 120.93(16) . . ? C72 C73 C74 120.0 . . ? C72 C73 H73 120.0 . . ? C74 C73 H73 120.0 . . ? C75 C74 C73 120.0 . . ? C75 C74 H74 120.0 . . ? C73 C74 H74 120.0 . . ? C74 C75 C76 120.0 . . ? C74 C75 H75 120.0 . . ? C76 C75 H75 120.0 . . ? C75 C76 C71 120.0 . . ? C75 C76 H76 120.0 . . ? C71 C76 H76 120.0 . . ? C92 C91 C96 120.0 . . ? C92 C91 Cl9 120.50(17) . . ? C96 C91 Cl9 119.48(17) . . ? C93 C92 C91 120.0 . . ? C93 C92 Cl10 119.13(19) . . ? C91 C92 Cl10 120.70(19) . . ? C94 C93 C92 120.0 . . ? C94 C93 H93 120.0 . . ? C92 C93 H93 120.0 . . ? C93 C94 C95 120.0 . . ? C93 C94 H94 120.0 . . ? C95 C94 H94 120.0 . . ? C96 C95 C94 120.0 . . ? C96 C95 H95 120.0 . . ? C94 C95 H95 120.0 . . ? C95 C96 C91 120.0 . . ? C95 C96 H96 120.0 . . ? C91 C96 H96 120.0 . . ? C2S C1S H1S1 109.5 . . ? C2S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? C2S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? C1S C2S C3S 96.8(4) . . ? C1S C2S H2S1 112.4 . . ? C3S C2S H2S1 112.4 . . ? C1S C2S H2S2 112.4 . . ? C3S C2S H2S2 112.4 . . ? H2S1 C2S H2S2 110.0 . . ? C3S C3S C2S 97.0(4) 2_667 . ? C3S C3S H3S1 112.4 2_667 . ? C2S C3S H3S1 112.4 . . ? C3S C3S H3S2 112.4 2_667 . ? C2S C3S H3S2 112.4 . . ? H3S1 C3S H3S2 109.9 . . ? C12S C11S H11A 109.5 . . ? C12S C11S H11B 109.5 . . ? H11A C11S H11B 109.5 . . ? C12S C11S H11C 109.5 . . ? H11A C11S H11C 109.5 . . ? H11B C11S H11C 109.5 . . ? C11S C12S C13S 96.8(4) . . ? C11S C12S H12A 112.4 . . ? C13S C12S H12A 112.4 . . ? C11S C12S H12B 112.4 . . ? C13S C12S H12B 112.4 . . ? H12A C12S H12B 110.0 . . ? C13S C13S C12S 96.9(4) 2_667 . ? C13S C13S H13A 112.4 2_667 . ? C12S C13S H13A 112.4 . . ? C13S C13S H13B 112.4 2_667 . ? C12S C13S H13B 112.4 . . ? H13A C13S H13B 109.9 . . ? _diffrn_measured_fraction_theta_max 0.858 _diffrn_reflns_theta_full 28.50 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.525 _refine_diff_density_min -0.680 _refine_diff_density_rms 0.077 data_FeTPP_2C6H5CN_140K _database_code_depnum_ccdc_archive 'CCDC 866561' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_compound_source 'synthesis as described' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H28 N4 Fe, 2(C6 H5 CN)' _chemical_formula_sum 'C58 H38 Fe N6' _chemical_formula_weight 874.79 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7512(5) _cell_length_b 10.9907(5) _cell_length_c 11.0421(5) _cell_angle_alpha 73.6870(10) _cell_angle_beta 72.9500(10) _cell_angle_gamma 62.0570(10) _cell_volume 1085.97(9) _cell_formula_units_Z 1 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 4262 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 28.32 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.338 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 454 _exptl_absorpt_coefficient_mu 0.396 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_process_details ; SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 10.4752 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10258 _diffrn_reflns_av_R_equivalents 0.0195 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 28.40 _reflns_number_total 5154 _reflns_number_gt 4293 _reflns_threshold_expression >2\s(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) (compiled Sep 15 2009,11:49:04) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'WinGX (L.J. Farrugia, 1999)' _computing_publication_material 'WinGX (L.J. Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.6435P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5154 _refine_ls_number_parameters 295 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.0890 _refine_ls_wR_factor_gt 0.0818 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe 0.5000 0.5000 0.0000 0.01481(9) Uani 1 2 d S . . N1 N 0.48546(13) 0.33039(13) 0.12057(12) 0.0161(3) Uani 1 1 d . . . N2 N 0.61582(13) 0.50622(13) 0.10840(12) 0.0164(3) Uani 1 1 d . . . C1 C 0.32950(16) 0.29565(16) 0.02042(15) 0.0175(3) Uani 1 1 d . . . C2 C 0.40877(16) 0.26134(16) 0.11475(14) 0.0176(3) Uani 1 1 d . . . C3 C 0.41697(17) 0.15030(16) 0.22372(15) 0.0206(3) Uani 1 1 d . . . H3 H 0.3748 0.0867 0.2409 0.025 Uiso 1 1 calc R . . C4 C 0.49610(17) 0.15380(16) 0.29689(15) 0.0208(3) Uani 1 1 d . . . H4 H 0.5203 0.0931 0.3750 0.025 Uiso 1 1 calc R . . C5 C 0.53674(16) 0.26755(16) 0.23328(14) 0.0177(3) Uani 1 1 d . . . C6 C 0.61160(16) 0.31019(16) 0.28411(14) 0.0176(3) Uani 1 1 d . . . C7 C 0.64960(16) 0.42095(16) 0.22302(15) 0.0184(3) Uani 1 1 d . . . C8 C 0.73750(17) 0.45750(17) 0.27000(16) 0.0222(3) Uani 1 1 d . . . H8 H 0.7739 0.4148 0.3474 0.027 Uiso 1 1 calc R . . C9 C 0.75823(18) 0.56389(17) 0.18319(16) 0.0226(3) Uani 1 1 d . . . H9 H 0.8133 0.6091 0.1871 0.027 Uiso 1 1 calc R . . C10 C 0.68062(16) 0.59558(16) 0.08342(15) 0.0182(3) Uani 1 1 d . . . C11 C 0.24812(17) 0.21093(16) 0.03394(15) 0.0188(3) Uani 1 1 d . . . C12 C 0.10754(18) 0.25232(18) 0.10229(17) 0.0271(4) Uani 1 1 d . . . H12 H 0.0621 0.3362 0.1370 0.033 Uiso 1 1 calc R . . C13 C 0.03321(19) 0.1716(2) 0.12014(18) 0.0312(4) Uani 1 1 d . . . H13 H -0.0628 0.2010 0.1665 0.037 Uiso 1 1 calc R . . C14 C 0.0984(2) 0.04898(19) 0.07082(17) 0.0287(4) Uani 1 1 d . . . H14 H 0.0485 -0.0074 0.0856 0.034 Uiso 1 1 calc R . . C15 C 0.2370(2) 0.00832(18) -0.00034(17) 0.0274(4) Uani 1 1 d . . . H15 H 0.2815 -0.0748 -0.0361 0.033 Uiso 1 1 calc R . . C16 C 0.31067(18) 0.09000(17) -0.01906(16) 0.0227(3) Uani 1 1 d . . . H16 H 0.4051 0.0626 -0.0688 0.027 Uiso 1 1 calc R . . C17 C 0.64925(17) 0.23802(16) 0.41397(15) 0.0197(3) Uani 1 1 d . . . C18 C 0.76848(19) 0.11217(19) 0.43097(17) 0.0288(4) Uani 1 1 d . . . H18 H 0.8262 0.0665 0.3596 0.035 Uiso 1 1 calc R . . C19 C 0.8040(2) 0.0524(2) 0.55238(19) 0.0347(4) Uani 1 1 d . . . H19 H 0.8861 -0.0335 0.5631 0.042 Uiso 1 1 calc R . . C20 C 0.7204(2) 0.1174(2) 0.65722(17) 0.0324(4) Uani 1 1 d . . . H20 H 0.7458 0.0770 0.7395 0.039 Uiso 1 1 calc R . . C21 C 0.6003(2) 0.2408(2) 0.64184(17) 0.0350(4) Uani 1 1 d . . . H21 H 0.5417 0.2851 0.7138 0.042 Uiso 1 1 calc R . . C22 C 0.5649(2) 0.30056(19) 0.52095(17) 0.0294(4) Uani 1 1 d . . . H22 H 0.4816 0.3856 0.5112 0.035 Uiso 1 1 calc R . . C1S C 0.1085(2) 0.6403(3) 0.41136(19) 0.0449(5) Uani 1 1 d . . . H1S H 0.2007 0.5974 0.4335 0.054 Uiso 1 1 calc R . . C2S C -0.0139(3) 0.6677(3) 0.5061(2) 0.0607(8) Uani 1 1 d . . . H2S H -0.0056 0.6430 0.5940 0.073 Uiso 1 1 calc R . . C3S C -0.1478(2) 0.7307(3) 0.4741(2) 0.0505(6) Uani 1 1 d . . . H3S H -0.2310 0.7486 0.5401 0.061 Uiso 1 1 calc R . . C4S C -0.1615(2) 0.7677(2) 0.3475(2) 0.0396(5) Uani 1 1 d . . . H4S H -0.2540 0.8119 0.3260 0.047 Uiso 1 1 calc R . . C5S C -0.04041(19) 0.74040(19) 0.25102(18) 0.0300(4) Uani 1 1 d . . . H5S H -0.0496 0.7653 0.1634 0.036 Uiso 1 1 calc R . . C6S C 0.09468(17) 0.67641(17) 0.28324(16) 0.0237(3) Uani 1 1 d . . . C7S C 0.22174(17) 0.64171(16) 0.18428(15) 0.0212(3) Uani 1 1 d . . . N1S N 0.32488(14) 0.60540(13) 0.10856(12) 0.0191(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe 0.01670(16) 0.01637(15) 0.01254(15) -0.00216(11) -0.00189(11) -0.00858(12) N1 0.0173(6) 0.0173(6) 0.0145(6) -0.0032(5) -0.0017(5) -0.0084(5) N2 0.0186(6) 0.0178(6) 0.0139(6) -0.0022(5) -0.0024(5) -0.0092(5) C1 0.0180(7) 0.0188(7) 0.0178(7) -0.0058(6) -0.0002(6) -0.0098(6) C2 0.0188(7) 0.0175(7) 0.0165(7) -0.0039(6) -0.0007(6) -0.0087(6) C3 0.0239(8) 0.0200(7) 0.0194(8) -0.0020(6) -0.0021(6) -0.0125(7) C4 0.0248(8) 0.0200(8) 0.0174(8) 0.0002(6) -0.0027(6) -0.0119(7) C5 0.0187(7) 0.0178(7) 0.0150(7) -0.0025(6) -0.0011(6) -0.0078(6) C6 0.0172(7) 0.0189(7) 0.0152(7) -0.0028(6) -0.0032(6) -0.0064(6) C7 0.0189(7) 0.0204(7) 0.0165(7) -0.0038(6) -0.0038(6) -0.0081(6) C8 0.0244(8) 0.0257(8) 0.0196(8) -0.0018(6) -0.0084(6) -0.0118(7) C9 0.0247(8) 0.0258(8) 0.0234(8) -0.0031(7) -0.0082(7) -0.0140(7) C10 0.0180(7) 0.0204(7) 0.0181(8) -0.0055(6) -0.0020(6) -0.0093(6) C11 0.0218(8) 0.0208(7) 0.0169(7) 0.0008(6) -0.0064(6) -0.0121(6) C12 0.0257(9) 0.0269(9) 0.0306(9) -0.0087(7) 0.0013(7) -0.0142(7) C13 0.0256(9) 0.0400(10) 0.0316(10) -0.0030(8) -0.0014(7) -0.0207(8) C14 0.0380(10) 0.0327(9) 0.0280(9) 0.0078(7) -0.0167(8) -0.0261(8) C15 0.0371(10) 0.0234(8) 0.0296(9) -0.0034(7) -0.0136(8) -0.0155(8) C16 0.0237(8) 0.0228(8) 0.0239(8) -0.0049(7) -0.0061(6) -0.0103(7) C17 0.0228(8) 0.0223(8) 0.0174(8) 0.0013(6) -0.0061(6) -0.0136(7) C18 0.0271(9) 0.0281(9) 0.0239(9) 0.0001(7) -0.0035(7) -0.0090(7) C19 0.0300(10) 0.0306(10) 0.0369(11) 0.0111(8) -0.0149(8) -0.0117(8) C20 0.0438(11) 0.0407(11) 0.0228(9) 0.0098(8) -0.0178(8) -0.0277(9) C21 0.0472(12) 0.0402(11) 0.0178(9) -0.0032(8) -0.0078(8) -0.0185(9) C22 0.0325(10) 0.0280(9) 0.0216(9) -0.0038(7) -0.0072(7) -0.0068(8) C1S 0.0305(10) 0.0805(17) 0.0252(10) -0.0115(10) -0.0036(8) -0.0242(11) C2S 0.0456(13) 0.120(2) 0.0232(11) -0.0235(13) 0.0047(9) -0.0404(15) C3S 0.0317(11) 0.0838(18) 0.0433(13) -0.0376(13) 0.0162(9) -0.0289(12) C4S 0.0223(9) 0.0461(12) 0.0501(13) -0.0207(10) -0.0006(8) -0.0109(9) C5S 0.0258(9) 0.0319(9) 0.0310(10) -0.0071(8) -0.0065(7) -0.0095(7) C6S 0.0217(8) 0.0269(8) 0.0234(8) -0.0098(7) 0.0009(6) -0.0110(7) C7S 0.0243(8) 0.0199(7) 0.0198(8) -0.0021(6) -0.0057(7) -0.0095(6) N1S 0.0211(7) 0.0206(6) 0.0171(6) -0.0020(5) -0.0041(5) -0.0106(5) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe N1S 1.9329(13) . ? Fe N1S 1.9329(13) 2_665 ? Fe N2 1.9970(12) 2_665 ? Fe N2 1.9970(12) . ? Fe N1 2.0072(12) . ? Fe N1 2.0072(12) 2_665 ? N1 C5 1.3757(19) . ? N1 C2 1.3801(18) . ? N2 C7 1.377(2) . ? N2 C10 1.3792(18) . ? C1 C10 1.392(2) 2_665 ? C1 C2 1.397(2) . ? C1 C11 1.505(2) . ? C2 C3 1.443(2) . ? C3 C4 1.352(2) . ? C3 H3 0.9500 . ? C4 C5 1.444(2) . ? C4 H4 0.9500 . ? C5 C6 1.396(2) . ? C6 C7 1.395(2) . ? C6 C17 1.500(2) . ? C7 C8 1.444(2) . ? C8 C9 1.351(2) . ? C8 H8 0.9500 . ? C9 C10 1.443(2) . ? C9 H9 0.9500 . ? C10 C1 1.392(2) 2_665 ? C11 C16 1.389(2) . ? C11 C12 1.393(2) . ? C12 C13 1.392(2) . ? C12 H12 0.9500 . ? C13 C14 1.381(3) . ? C13 H13 0.9500 . ? C14 C15 1.387(3) . ? C14 H14 0.9500 . ? C15 C16 1.393(2) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.387(2) . ? C17 C22 1.391(2) . ? C18 C19 1.395(3) . ? C18 H18 0.9500 . ? C19 C20 1.382(3) . ? C19 H19 0.9500 . ? C20 C21 1.376(3) . ? C20 H20 0.9500 . ? C21 C22 1.389(2) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C1S C2S 1.384(3) . ? C1S C6S 1.391(3) . ? C1S H1S 0.9500 . ? C2S C3S 1.380(3) . ? C2S H2S 0.9500 . ? C3S C4S 1.374(3) . ? C3S H3S 0.9500 . ? C4S C5S 1.385(3) . ? C4S H4S 0.9500 . ? C5S C6S 1.391(2) . ? C5S H5S 0.9500 . ? C6S C7S 1.441(2) . ? C7S N1S 1.148(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1S Fe N1S 180.00(10) . 2_665 ? N1S Fe N2 89.62(5) . 2_665 ? N1S Fe N2 90.38(5) 2_665 2_665 ? N1S Fe N2 90.38(5) . . ? N1S Fe N2 89.62(5) 2_665 . ? N2 Fe N2 180.00(7) 2_665 . ? N1S Fe N1 85.47(5) . . ? N1S Fe N1 94.53(5) 2_665 . ? N2 Fe N1 90.12(5) 2_665 . ? N2 Fe N1 89.88(5) . . ? N1S Fe N1 94.53(5) . 2_665 ? N1S Fe N1 85.47(5) 2_665 2_665 ? N2 Fe N1 89.88(5) 2_665 2_665 ? N2 Fe N1 90.12(5) . 2_665 ? N1 Fe N1 180.00(9) . 2_665 ? C5 N1 C2 105.39(12) . . ? C5 N1 Fe 127.36(10) . . ? C2 N1 Fe 126.94(10) . . ? C7 N2 C10 105.40(12) . . ? C7 N2 Fe 127.30(10) . . ? C10 N2 Fe 127.29(10) . . ? C10 C1 C2 124.08(14) 2_665 . ? C10 C1 C11 118.29(13) 2_665 . ? C2 C1 C11 117.62(13) . . ? N1 C2 C1 125.65(14) . . ? N1 C2 C3 110.25(13) . . ? C1 C2 C3 124.06(14) . . ? C4 C3 C2 107.06(13) . . ? C4 C3 H3 126.5 . . ? C2 C3 H3 126.5 . . ? C3 C4 C5 106.75(14) . . ? C3 C4 H4 126.6 . . ? C5 C4 H4 126.6 . . ? N1 C5 C6 125.62(14) . . ? N1 C5 C4 110.50(13) . . ? C6 C5 C4 123.80(14) . . ? C7 C6 C5 123.70(14) . . ? C7 C6 C17 117.19(13) . . ? C5 C6 C17 119.07(13) . . ? N2 C7 C6 125.96(14) . . ? N2 C7 C8 110.27(13) . . ? C6 C7 C8 123.70(14) . . ? C9 C8 C7 107.09(14) . . ? C9 C8 H8 126.5 . . ? C7 C8 H8 126.5 . . ? C8 C9 C10 106.80(14) . . ? C8 C9 H9 126.6 . . ? C10 C9 H9 126.6 . . ? N2 C10 C1 125.71(14) . 2_665 ? N2 C10 C9 110.41(13) . . ? C1 C10 C9 123.85(14) 2_665 . ? C16 C11 C12 118.60(14) . . ? C16 C11 C1 121.44(14) . . ? C12 C11 C1 119.95(14) . . ? C13 C12 C11 120.49(16) . . ? C13 C12 H12 119.8 . . ? C11 C12 H12 119.8 . . ? C14 C13 C12 120.31(16) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C13 C14 C15 119.85(15) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C14 C15 C16 119.68(16) . . ? C14 C15 H15 120.2 . . ? C16 C15 H15 120.2 . . ? C11 C16 C15 121.00(16) . . ? C11 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C18 C17 C22 118.46(15) . . ? C18 C17 C6 122.19(15) . . ? C22 C17 C6 119.32(14) . . ? C17 C18 C19 120.32(17) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C20 C19 C18 120.44(17) . . ? C20 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C21 C20 C19 119.69(17) . . ? C21 C20 H20 120.2 . . ? C19 C20 H20 120.2 . . ? C20 C21 C22 119.96(18) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C21 C22 C17 121.11(17) . . ? C21 C22 H22 119.4 . . ? C17 C22 H22 119.4 . . ? C2S C1S C6S 119.01(19) . . ? C2S C1S H1S 120.5 . . ? C6S C1S H1S 120.5 . . ? C3S C2S C1S 120.6(2) . . ? C3S C2S H2S 119.7 . . ? C1S C2S H2S 119.7 . . ? C4S C3S C2S 120.35(19) . . ? C4S C3S H3S 119.8 . . ? C2S C3S H3S 119.8 . . ? C3S C4S C5S 120.06(19) . . ? C3S C4S H4S 120.0 . . ? C5S C4S H4S 120.0 . . ? C4S C5S C6S 119.60(18) . . ? C4S C5S H5S 120.2 . . ? C6S C5S H5S 120.2 . . ? C1S C6S C5S 120.38(16) . . ? C1S C6S C7S 119.36(16) . . ? C5S C6S C7S 120.21(16) . . ? N1S C7S C6S 175.71(17) . . ? C7S N1S Fe 166.11(13) . . ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.418 _refine_diff_density_min -0.413 _refine_diff_density_rms 0.051