Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_year ? _journal_page_first ? _publ_contact_author_name 'Matthias Wagner' _publ_contact_author_address ; Institut fur Anorganische Chemie JW Goethe Universitat Frankfurt Marie-Curie Str 11 Frankfurt am Main 60439 GERMANY ; _publ_contact_author_email MATTHIAS.WAGNER@CHEMIE.UNI-FRANKFURT.DE _publ_section_title ; Electronic interactions in oligoferrocenes with cationic, neutral and anionic four-coordinate boron bridges. ; loop_ _publ_author_name 'Matthias Wagner' 'Jan W. Bats' 'Michael Bolte' 'Julia B. Heilmann' 'Matthias Scheibitz' 'Rainer F. Winter' data_wa121_compound_Li2[3] _database_code_depnum_ccdc_archive 'CCDC 246196' _audit_creation_method SHELXL-97 _chemical_name_systematic ; compound Li2[3] ; _chemical_name_common 'compound Li2(3)' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H102 B2 Fe3 Li2 O16' _chemical_formula_weight 1354.53 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7070(10) _cell_length_b 11.2570(10) _cell_length_c 15.763(2) _cell_angle_alpha 79.386(8) _cell_angle_beta 80.220(8) _cell_angle_gamma 86.776(8) _cell_volume 1667.8(3) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 19436 _cell_measurement_theta_min 3.6 _cell_measurement_theta_max 24.8 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.349 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 0.709 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.6964 _exptl_absorpt_correction_T_max 0.9197 _exptl_absorpt_process_details 'MULABS (Spek, 1990; Blessing, 1995)' _exptl_special_details ; ; _diffrn_ambient_temperature 173(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 31017 _diffrn_reflns_av_R_equivalents 0.0988 _diffrn_reflns_av_sigmaI/netI 0.0722 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.67 _diffrn_reflns_theta_max 26.37 _reflns_number_total 6785 _reflns_number_gt 4688 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material ? _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^ > 2sigma(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^)+(0.0656P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6785 _refine_ls_number_parameters 403 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0781 _refine_ls_R_factor_gt 0.0480 _refine_ls_wR_factor_ref 0.1205 _refine_ls_wR_factor_gt 0.1105 _refine_ls_goodness_of_fit_ref 0.934 _refine_ls_restrained_S_all 0.934 _refine_ls_shift/su_max 0.000 _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 0.22831(5) 0.39961(4) 0.09100(3) 0.03283(13) Uani 1 1 d . . . Fe2 Fe 0.0000 0.5000 0.5000 0.02385(14) Uani 1 2 d S . . B1 B 0.0688(4) 0.4155(3) 0.2992(2) 0.0290(7) Uani 1 1 d . . . C1' C -0.0912(3) 0.4243(3) 0.2761(2) 0.0391(7) Uani 1 1 d . . . H1'1 H -0.0988 0.3688 0.2361 0.059 Uiso 1 1 calc R . . H1'2 H -0.1119 0.5071 0.2484 0.059 Uiso 1 1 calc R . . H1'3 H -0.1580 0.4021 0.3301 0.059 Uiso 1 1 calc R . . C1" C 0.1118(4) 0.2751(3) 0.3407(2) 0.0422(8) Uani 1 1 d . . . H1"1 H 0.1017 0.2217 0.2996 0.063 Uiso 1 1 calc R . . H1"2 H 0.0501 0.2489 0.3963 0.063 Uiso 1 1 calc R . . H1"3 H 0.2090 0.2715 0.3506 0.063 Uiso 1 1 calc R . . C1 C 0.1148(4) 0.2478(3) 0.1053(2) 0.0477(9) Uani 1 1 d . . . H1 H 0.0553 0.2117 0.1567 0.057 Uiso 1 1 calc R . . C2 C 0.2593(4) 0.2211(3) 0.0828(2) 0.0503(9) Uani 1 1 d . . . H2 H 0.3141 0.1650 0.1168 0.060 Uiso 1 1 calc R . . C3 C 0.3074(4) 0.2933(4) 0.0004(2) 0.0491(9) Uani 1 1 d . . . H3 H 0.4001 0.2930 -0.0310 0.059 Uiso 1 1 calc R . . C4 C 0.1941(4) 0.3656(4) -0.0271(2) 0.0497(9) Uani 1 1 d . . . H4 H 0.1972 0.4229 -0.0797 0.060 Uiso 1 1 calc R . . C5 C 0.0745(4) 0.3373(4) 0.0382(2) 0.0508(9) Uani 1 1 d . . . H5 H -0.0166 0.3725 0.0369 0.061 Uiso 1 1 calc R . . C11 C 0.1800(3) 0.4642(3) 0.21046(17) 0.0287(6) Uani 1 1 d . . . C12 C 0.3246(3) 0.4300(3) 0.19055(19) 0.0356(7) Uani 1 1 d . . . H12 H 0.3717 0.3706 0.2271 0.043 Uiso 1 1 calc R . . C13 C 0.3887(4) 0.4966(3) 0.1088(2) 0.0428(8) Uani 1 1 d . . . H13 H 0.4835 0.4901 0.0821 0.051 Uiso 1 1 calc R . . C14 C 0.2830(4) 0.5745(3) 0.0755(2) 0.0459(9) Uani 1 1 d . . . H14 H 0.2942 0.6302 0.0218 0.055 Uiso 1 1 calc R . . C15 C 0.1562(4) 0.5543(3) 0.13720(19) 0.0364(7) Uani 1 1 d . . . H15 H 0.0691 0.5948 0.1304 0.044 Uiso 1 1 calc R . . C21 C 0.0841(3) 0.5069(2) 0.36637(16) 0.0256(6) Uani 1 1 d . . . C22 C 0.1904(3) 0.5064(3) 0.41929(18) 0.0327(6) Uani 1 1 d . . . H22 H 0.2646 0.4480 0.4236 0.039 Uiso 1 1 calc R . . C23 C 0.1689(4) 0.6065(3) 0.46475(19) 0.0412(8) Uani 1 1 d . . . H23 H 0.2249 0.6250 0.5043 0.049 Uiso 1 1 calc R . . C24 C 0.0492(4) 0.6731(3) 0.44035(19) 0.0399(8) Uani 1 1 d . . . H24 H 0.0106 0.7448 0.4597 0.048 Uiso 1 1 calc R . . C25 C -0.0025(3) 0.6114(3) 0.38072(17) 0.0320(6) Uani 1 1 d . . . H25 H -0.0828 0.6363 0.3543 0.038 Uiso 1 1 calc R . . Li1 Li 0.3944(5) 0.0940(5) 0.7281(4) 0.0399(12) Uani 1 1 d . . . O31 O 0.5495(2) 0.1745(2) 0.79340(15) 0.0442(6) Uani 1 1 d . . . C31 C 0.6686(4) 0.0989(4) 0.7990(2) 0.0459(8) Uani 1 1 d . . . H31A H 0.6443 0.0266 0.8444 0.055 Uiso 1 1 calc R . . H31B H 0.7413 0.1422 0.8173 0.055 Uiso 1 1 calc R . . C32 C 0.7271(3) 0.0590(3) 0.7135(2) 0.0417(8) Uani 1 1 d . . . H32A H 0.7672 0.1284 0.6699 0.050 Uiso 1 1 calc R . . H32B H 0.8017 -0.0036 0.7220 0.050 Uiso 1 1 calc R . . O32 O 0.6154(2) 0.0116(2) 0.68417(15) 0.0423(5) Uani 1 1 d . . . C33 C 0.6392(4) 0.0091(3) 0.5927(2) 0.0428(8) Uani 1 1 d . . . H33A H 0.5871 -0.0579 0.5814 0.051 Uiso 1 1 calc R . . H33B H 0.7400 -0.0058 0.5729 0.051 Uiso 1 1 calc R . . C34 C 0.5927(3) 0.1266(3) 0.5421(2) 0.0399(7) Uani 1 1 d . . . H34A H 0.6460 0.1941 0.5516 0.048 Uiso 1 1 calc R . . H34B H 0.6086 0.1238 0.4788 0.048 Uiso 1 1 calc R . . O33 O 0.4479(2) 0.1432(2) 0.57278(15) 0.0409(5) Uani 1 1 d . . . C35 C 0.3920(4) 0.2602(3) 0.5434(2) 0.0425(8) Uani 1 1 d . . . H35A H 0.2893 0.2559 0.5485 0.051 Uiso 1 1 calc R . . H35B H 0.4306 0.2868 0.4809 0.051 Uiso 1 1 calc R . . C36 C 0.4251(4) 0.3518(3) 0.5949(2) 0.0420(8) Uani 1 1 d . . . H36A H 0.5271 0.3646 0.5845 0.050 Uiso 1 1 calc R . . H36B H 0.3772 0.4300 0.5766 0.050 Uiso 1 1 calc R . . O34 O 0.3785(2) 0.3072(2) 0.68424(15) 0.0458(6) Uani 1 1 d . . . C37 C 0.4466(4) 0.3617(3) 0.7406(2) 0.0476(8) Uani 1 1 d . . . H37A H 0.3843 0.3597 0.7975 0.057 Uiso 1 1 calc R . . H37B H 0.4645 0.4473 0.7142 0.057 Uiso 1 1 calc R . . C38 C 0.5824(4) 0.2970(3) 0.7553(2) 0.0436(8) Uani 1 1 d . . . H38A H 0.6470 0.3004 0.6991 0.052 Uiso 1 1 calc R . . H38B H 0.6275 0.3348 0.7951 0.052 Uiso 1 1 calc R . . O41 O 0.3423(2) -0.0944(2) 0.69580(16) 0.0457(6) Uani 1 1 d . . . C41 C 0.2001(4) -0.1057(3) 0.6877(3) 0.0475(8) Uani 1 1 d . . . H41A H 0.1427 -0.1294 0.7461 0.057 Uiso 1 1 calc R . . H41B H 0.1917 -0.1680 0.6521 0.057 Uiso 1 1 calc R . . C42 C 0.1514(4) 0.0179(3) 0.6431(2) 0.0435(8) Uani 1 1 d . . . H42A H 0.2049 0.0377 0.5832 0.052 Uiso 1 1 calc R . . H42B H 0.0512 0.0156 0.6385 0.052 Uiso 1 1 calc R . . O42 O 0.1711(2) 0.1082(2) 0.69119(15) 0.0421(5) Uani 1 1 d . . . C43 C 0.0591(3) 0.1197(3) 0.7603(2) 0.0411(8) Uani 1 1 d . . . H43A H 0.0259 0.0389 0.7909 0.049 Uiso 1 1 calc R . . H43B H -0.0201 0.1665 0.7372 0.049 Uiso 1 1 calc R . . C44 C 0.1156(4) 0.1844(3) 0.8216(2) 0.0436(8) Uani 1 1 d . . . H44A H 0.1388 0.2679 0.7918 0.052 Uiso 1 1 calc R . . H44B H 0.0429 0.1892 0.8732 0.052 Uiso 1 1 calc R . . O43 O 0.2364(3) 0.1247(2) 0.84956(15) 0.0460(6) Uani 1 1 d . . . C45 C 0.2053(4) 0.0293(4) 0.9223(2) 0.0489(9) Uani 1 1 d . . . H45A H 0.1383 -0.0264 0.9106 0.059 Uiso 1 1 calc R . . H45B H 0.1641 0.0620 0.9754 0.059 Uiso 1 1 calc R . . C46 C 0.3439(4) -0.0364(4) 0.9345(2) 0.0571(10) Uani 1 1 d . . . H46A H 0.4070 0.0190 0.9505 0.069 Uiso 1 1 calc R . . H46B H 0.3275 -0.1062 0.9831 0.069 Uiso 1 1 calc R . . O44 O 0.4090(3) -0.0777(3) 0.85744(18) 0.0550(7) Uani 1 1 d . . . C47 C 0.3582(4) -0.1888(3) 0.8466(3) 0.0544(10) Uani 1 1 d . . . H47A H 0.2556 -0.1916 0.8650 0.065 Uiso 1 1 calc R . . H47B H 0.4021 -0.2577 0.8822 0.065 Uiso 1 1 calc R . . C48 C 0.3966(4) -0.1950(3) 0.7494(3) 0.0514(9) Uani 1 1 d . . . H48A H 0.4997 -0.1984 0.7334 0.062 Uiso 1 1 calc R . . H48B H 0.3599 -0.2701 0.7385 0.062 Uiso 1 1 calc R . . 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 0.0407(3) 0.0330(3) 0.0246(2) -0.00891(17) 0.00130(17) -0.00658(19) Fe2 0.0270(3) 0.0233(3) 0.0182(2) -0.0007(2) 0.0036(2) -0.0067(2) B1 0.0350(17) 0.0241(15) 0.0255(14) -0.0042(12) 0.0026(12) -0.0029(12) C1' 0.0379(17) 0.0435(19) 0.0368(15) -0.0117(14) 0.0001(13) -0.0116(14) C1" 0.065(2) 0.0263(16) 0.0317(15) -0.0035(12) 0.0011(14) -0.0024(14) C1 0.062(2) 0.042(2) 0.0397(17) -0.0167(15) 0.0047(16) -0.0174(17) C2 0.068(3) 0.0319(18) 0.053(2) -0.0165(15) -0.0085(18) 0.0017(17) C3 0.055(2) 0.051(2) 0.0436(18) -0.0272(16) 0.0081(16) -0.0066(17) C4 0.072(3) 0.050(2) 0.0308(15) -0.0160(15) -0.0048(16) -0.0115(19) C5 0.051(2) 0.059(2) 0.051(2) -0.0263(18) -0.0115(16) -0.0071(18) C11 0.0370(16) 0.0277(14) 0.0215(12) -0.0075(11) -0.0003(11) -0.0038(12) C12 0.0342(16) 0.0436(18) 0.0312(14) -0.0147(13) -0.0019(12) -0.0024(13) C13 0.0415(18) 0.053(2) 0.0354(16) -0.0187(15) 0.0063(13) -0.0144(15) C14 0.071(2) 0.0383(18) 0.0253(14) -0.0054(13) 0.0068(15) -0.0171(17) C15 0.0512(19) 0.0274(15) 0.0285(14) -0.0035(12) -0.0019(13) -0.0019(13) C21 0.0301(14) 0.0253(14) 0.0172(11) 0.0000(10) 0.0056(10) -0.0050(11) C22 0.0268(14) 0.0383(17) 0.0290(13) -0.0030(12) 0.0065(11) -0.0089(12) C23 0.0458(19) 0.051(2) 0.0261(14) -0.0065(13) 0.0046(13) -0.0308(16) C24 0.060(2) 0.0245(15) 0.0285(14) -0.0028(12) 0.0120(14) -0.0106(14) C25 0.0430(17) 0.0250(14) 0.0236(12) 0.0009(11) 0.0021(11) -0.0026(12) Li1 0.031(3) 0.043(3) 0.047(3) -0.011(2) -0.004(2) -0.004(2) O31 0.0398(13) 0.0452(14) 0.0444(12) -0.0060(11) 0.0026(10) -0.0093(10) C31 0.0391(18) 0.058(2) 0.0379(16) -0.0007(15) -0.0060(14) -0.0032(16) C32 0.0301(16) 0.050(2) 0.0458(17) -0.0083(15) -0.0066(13) -0.0033(14) O32 0.0366(12) 0.0485(14) 0.0431(12) -0.0103(10) -0.0047(10) -0.0103(10) C33 0.0420(18) 0.046(2) 0.0435(17) -0.0185(15) -0.0032(14) -0.0036(15) C34 0.0356(17) 0.050(2) 0.0327(15) -0.0087(14) 0.0029(12) -0.0077(14) O33 0.0332(12) 0.0405(13) 0.0478(13) -0.0086(10) -0.0019(10) -0.0038(10) C35 0.0386(18) 0.046(2) 0.0421(17) -0.0049(15) -0.0073(14) -0.0041(15) C36 0.0437(18) 0.0368(18) 0.0436(17) -0.0042(14) -0.0041(14) -0.0025(14) O34 0.0377(13) 0.0584(16) 0.0409(12) -0.0117(11) 0.0005(10) -0.0089(11) C37 0.053(2) 0.043(2) 0.0503(19) -0.0183(16) -0.0054(16) -0.0044(16) C38 0.047(2) 0.0395(19) 0.0474(18) -0.0141(15) -0.0060(15) -0.0138(15) O41 0.0369(12) 0.0423(14) 0.0552(14) -0.0047(11) -0.0014(10) -0.0081(10) C41 0.0374(18) 0.047(2) 0.059(2) -0.0145(17) -0.0006(15) -0.0158(15) C42 0.0344(17) 0.058(2) 0.0419(17) -0.0173(16) -0.0042(13) -0.0129(15) O42 0.0357(12) 0.0436(13) 0.0450(12) -0.0107(10) 0.0040(10) -0.0068(10) C43 0.0286(16) 0.0456(19) 0.0443(17) -0.0014(15) 0.0015(13) -0.0040(13) C44 0.0367(17) 0.0393(18) 0.0517(19) -0.0103(15) 0.0040(14) -0.0016(14) O43 0.0450(13) 0.0505(15) 0.0422(12) -0.0069(11) -0.0045(10) -0.0095(11) C45 0.057(2) 0.055(2) 0.0329(16) -0.0103(15) 0.0025(15) -0.0060(18) C46 0.051(2) 0.077(3) 0.0420(18) -0.0066(19) -0.0068(16) -0.006(2) O44 0.0523(15) 0.0516(16) 0.0582(15) -0.0104(13) 0.0008(12) -0.0043(12) C47 0.055(2) 0.0373(19) 0.061(2) 0.0070(17) 0.0012(18) -0.0079(16) C48 0.045(2) 0.0344(18) 0.067(2) 0.0003(17) 0.0031(17) 0.0007(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 C14 2.028(4) . ? Fe1 C13 2.037(4) . ? Fe1 C2 2.040(4) . ? Fe1 C5 2.042(4) . ? Fe1 C1 2.042(4) . ? Fe1 C12 2.046(3) . ? Fe1 C4 2.051(3) . ? Fe1 C15 2.052(3) . ? Fe1 C3 2.053(4) . ? Fe1 C11 2.112(3) . ? Fe2 C23 2.025(3) 2_566 ? Fe2 C23 2.025(3) . ? Fe2 C24 2.046(3) 2_566 ? Fe2 C24 2.046(3) . ? Fe2 C22 2.055(3) . ? Fe2 C22 2.055(3) 2_566 ? Fe2 C25 2.062(3) 2_566 ? Fe2 C25 2.062(3) . ? Fe2 C21 2.115(2) 2_566 ? Fe2 C21 2.115(2) . ? B1 C21 1.635(4) . ? B1 C11 1.641(4) . ? B1 C1' 1.648(5) . ? B1 C1" 1.655(4) . ? C1' H1'1 0.9800 . ? C1' H1'2 0.9800 . ? C1' H1'3 0.9800 . ? C1" H1"1 0.9800 . ? C1" H1"2 0.9800 . ? C1" H1"3 0.9800 . ? C1 C5 1.410(5) . ? C1 C2 1.416(6) . ? C1 H1 0.9500 . ? C2 C3 1.419(5) . ? C2 H2 0.9500 . ? C3 C4 1.411(6) . ? C3 H3 0.9500 . ? C4 C5 1.423(5) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C11 C15 1.431(4) . ? C11 C12 1.432(4) . ? C12 C13 1.426(4) . ? C12 H12 0.9500 . ? C13 C14 1.418(5) . ? C13 H13 0.9500 . ? C14 C15 1.434(5) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C21 C22 1.432(4) . ? C21 C25 1.437(4) . ? C22 C23 1.431(5) . ? C22 H22 0.9500 . ? C23 C24 1.418(5) . ? C23 H23 0.9500 . ? C24 C25 1.434(5) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? Li1 O31 2.274(6) . ? Li1 O43 2.307(6) . ? Li1 O42 2.328(6) . ? Li1 O32 2.335(6) . ? Li1 O41 2.370(6) . ? Li1 O34 2.376(6) . ? Li1 O33 2.382(6) . ? Li1 O44 2.555(6) . ? O31 C31 1.402(4) . ? O31 C38 1.429(4) . ? C31 C32 1.508(5) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 O32 1.414(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? O32 C33 1.426(4) . ? C33 C34 1.502(5) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 O33 1.420(4) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? O33 C35 1.423(4) . ? C35 C36 1.502(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 O34 1.411(4) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? O34 C37 1.431(4) . ? C37 C38 1.502(5) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? O41 C48 1.417(4) . ? O41 C41 1.423(4) . ? C41 C42 1.528(5) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 O42 1.414(4) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? O42 C43 1.421(4) . ? C43 C44 1.500(5) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 O43 1.414(4) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? O43 C45 1.423(4) . ? C45 C46 1.522(6) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 O44 1.416(5) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? O44 C47 1.419(5) . ? C47 C48 1.527(6) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9900 . ? C48 H48B 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 C14 Fe1 C13 40.82(15) . . ? C14 Fe1 C2 155.76(16) . . ? C13 Fe1 C2 119.87(16) . . ? C14 Fe1 C5 126.11(16) . . ? C13 Fe1 C5 162.82(15) . . ? C2 Fe1 C5 68.31(17) . . ? C14 Fe1 C1 162.62(16) . . ? C13 Fe1 C1 155.05(16) . . ? C2 Fe1 C1 40.61(16) . . ? C5 Fe1 C1 40.41(16) . . ? C14 Fe1 C12 67.95(14) . . ? C13 Fe1 C12 40.88(12) . . ? C2 Fe1 C12 107.26(15) . . ? C5 Fe1 C12 155.20(14) . . ? C1 Fe1 C12 120.33(14) . . ? C14 Fe1 C4 108.73(14) . . ? C13 Fe1 C4 125.31(14) . . ? C2 Fe1 C4 68.24(16) . . ? C5 Fe1 C4 40.69(15) . . ? C1 Fe1 C4 68.10(15) . . ? C12 Fe1 C4 162.43(15) . . ? C14 Fe1 C15 41.15(13) . . ? C13 Fe1 C15 68.66(15) . . ? C2 Fe1 C15 160.88(14) . . ? C5 Fe1 C15 108.75(16) . . ? C1 Fe1 C15 124.96(14) . . ? C12 Fe1 C15 66.99(13) . . ? C4 Fe1 C15 122.72(15) . . ? C14 Fe1 C3 121.49(14) . . ? C13 Fe1 C3 107.54(15) . . ? C2 Fe1 C3 40.58(15) . . ? C5 Fe1 C3 67.98(16) . . ? C1 Fe1 C3 67.95(15) . . ? C12 Fe1 C3 125.51(15) . . ? C4 Fe1 C3 40.21(16) . . ? C15 Fe1 C3 157.54(14) . . ? C14 Fe1 C11 69.04(12) . . ? C13 Fe1 C11 69.31(12) . . ? C2 Fe1 C11 123.67(13) . . ? C5 Fe1 C11 120.43(14) . . ? C1 Fe1 C11 106.64(13) . . ? C12 Fe1 C11 40.25(12) . . ? C4 Fe1 C11 156.42(14) . . ? C15 Fe1 C11 40.17(11) . . ? C3 Fe1 C11 161.16(14) . . ? C23 Fe2 C23 180.0 2_566 . ? C23 Fe2 C24 40.75(15) 2_566 2_566 ? C23 Fe2 C24 139.25(15) . 2_566 ? C23 Fe2 C24 139.25(15) 2_566 . ? C23 Fe2 C24 40.75(15) . . ? C24 Fe2 C24 179.999(1) 2_566 . ? C23 Fe2 C22 138.95(13) 2_566 . ? C23 Fe2 C22 41.05(13) . . ? C24 Fe2 C22 111.71(13) 2_566 . ? C24 Fe2 C22 68.29(13) . . ? C23 Fe2 C22 41.05(13) 2_566 2_566 ? C23 Fe2 C22 138.95(13) . 2_566 ? C24 Fe2 C22 68.29(13) 2_566 2_566 ? C24 Fe2 C22 111.71(13) . 2_566 ? C22 Fe2 C22 180.0 . 2_566 ? C23 Fe2 C25 68.08(13) 2_566 2_566 ? C23 Fe2 C25 111.91(13) . 2_566 ? C24 Fe2 C25 40.86(13) 2_566 2_566 ? C24 Fe2 C25 139.14(13) . 2_566 ? C22 Fe2 C25 113.13(12) . 2_566 ? C22 Fe2 C25 66.87(12) 2_566 2_566 ? C23 Fe2 C25 111.92(13) 2_566 . ? C23 Fe2 C25 68.08(13) . . ? C24 Fe2 C25 139.14(13) 2_566 . ? C24 Fe2 C25 40.86(13) . . ? C22 Fe2 C25 66.87(12) . . ? C22 Fe2 C25 113.13(12) 2_566 . ? C25 Fe2 C25 180.0 2_566 . ? C23 Fe2 C21 69.11(12) 2_566 2_566 ? C23 Fe2 C21 110.89(12) . 2_566 ? C24 Fe2 C21 69.13(12) 2_566 2_566 ? C24 Fe2 C21 110.87(12) . 2_566 ? C22 Fe2 C21 139.85(12) . 2_566 ? C22 Fe2 C21 40.15(12) 2_566 2_566 ? C25 Fe2 C21 40.22(11) 2_566 2_566 ? C25 Fe2 C21 139.78(11) . 2_566 ? C23 Fe2 C21 110.89(12) 2_566 . ? C23 Fe2 C21 69.11(12) . . ? C24 Fe2 C21 110.86(12) 2_566 . ? C24 Fe2 C21 69.13(12) . . ? C22 Fe2 C21 40.15(12) . . ? C22 Fe2 C21 139.85(12) 2_566 . ? C25 Fe2 C21 139.78(11) 2_566 . ? C25 Fe2 C21 40.22(11) . . ? C21 Fe2 C21 179.999(1) 2_566 . ? C21 B1 C11 104.9(2) . . ? C21 B1 C1' 110.4(2) . . ? C11 B1 C1' 109.8(2) . . ? C21 B1 C1" 110.6(2) . . ? C11 B1 C1" 109.8(2) . . ? C1' B1 C1" 111.1(3) . . ? B1 C1' H1'1 109.5 . . ? B1 C1' H1'2 109.5 . . ? H1'1 C1' H1'2 109.5 . . ? B1 C1' H1'3 109.5 . . ? H1'1 C1' H1'3 109.5 . . ? H1'2 C1' H1'3 109.5 . . ? B1 C1" H1"1 109.5 . . ? B1 C1" H1"2 109.5 . . ? H1"1 C1" H1"2 109.5 . . ? B1 C1" H1"3 109.5 . . ? H1"1 C1" H1"3 109.5 . . ? H1"2 C1" H1"3 109.5 . . ? C5 C1 C2 108.3(3) . . ? C5 C1 Fe1 69.8(2) . . ? C2 C1 Fe1 69.6(2) . . ? C5 C1 H1 125.8 . . ? C2 C1 H1 125.8 . . ? Fe1 C1 H1 126.3 . . ? C1 C2 C3 107.6(3) . . ? C1 C2 Fe1 69.8(2) . . ? C3 C2 Fe1 70.2(2) . . ? C1 C2 H2 126.2 . . ? C3 C2 H2 126.2 . . ? Fe1 C2 H2 125.4 . . ? C4 C3 C2 108.3(3) . . ? C4 C3 Fe1 69.8(2) . . ? C2 C3 Fe1 69.2(2) . . ? C4 C3 H3 125.8 . . ? C2 C3 H3 125.8 . . ? Fe1 C3 H3 126.7 . . ? C3 C4 C5 107.8(3) . . ? C3 C4 Fe1 70.0(2) . . ? C5 C4 Fe1 69.3(2) . . ? C3 C4 H4 126.1 . . ? C5 C4 H4 126.1 . . ? Fe1 C4 H4 126.2 . . ? C1 C5 C4 108.0(4) . . ? C1 C5 Fe1 69.8(2) . . ? C4 C5 Fe1 70.0(2) . . ? C1 C5 H5 126.0 . . ? C4 C5 H5 126.0 . . ? Fe1 C5 H5 125.8 . . ? C15 C11 C12 104.3(3) . . ? C15 C11 B1 127.9(3) . . ? C12 C11 B1 127.8(2) . . ? C15 C11 Fe1 67.65(17) . . ? C12 C11 Fe1 67.37(16) . . ? B1 C11 Fe1 130.5(2) . . ? C13 C12 C11 111.4(3) . . ? C13 C12 Fe1 69.24(19) . . ? C11 C12 Fe1 72.38(17) . . ? C13 C12 H12 124.3 . . ? C11 C12 H12 124.3 . . ? Fe1 C12 H12 125.6 . . ? C14 C13 C12 106.4(3) . . ? C14 C13 Fe1 69.3(2) . . ? C12 C13 Fe1 69.88(19) . . ? C14 C13 H13 126.8 . . ? C12 C13 H13 126.8 . . ? Fe1 C13 H13 125.6 . . ? C13 C14 C15 107.9(3) . . ? C13 C14 Fe1 69.9(2) . . ? C15 C14 Fe1 70.31(19) . . ? C13 C14 H14 126.0 . . ? C15 C14 H14 126.0 . . ? Fe1 C14 H14 125.3 . . ? C11 C15 C14 110.0(3) . . ? C11 C15 Fe1 72.18(18) . . ? C14 C15 Fe1 68.5(2) . . ? C11 C15 H15 125.0 . . ? C14 C15 H15 125.0 . . ? Fe1 C15 H15 125.9 . . ? C22 C21 C25 104.5(3) . . ? C22 C21 B1 128.4(3) . . ? C25 C21 B1 127.0(3) . . ? C22 C21 Fe2 67.68(15) . . ? C25 C21 Fe2 67.92(14) . . ? B1 C21 Fe2 131.10(18) . . ? C23 C22 C21 110.3(3) . . ? C23 C22 Fe2 68.35(16) . . ? C21 C22 Fe2 72.18(15) . . ? C23 C22 H22 124.9 . . ? C21 C22 H22 124.9 . . ? Fe2 C22 H22 126.2 . . ? C24 C23 C22 107.8(3) . . ? C24 C23 Fe2 70.45(18) . . ? C22 C23 Fe2 70.60(17) . . ? C24 C23 H23 126.1 . . ? C22 C23 H23 126.1 . . ? Fe2 C23 H23 124.5 . . ? C23 C24 C25 106.7(3) . . ? C23 C24 Fe2 68.80(17) . . ? C25 C24 Fe2 70.16(16) . . ? C23 C24 H24 126.6 . . ? C25 C24 H24 126.6 . . ? Fe2 C24 H24 126.0 . . ? C24 C25 C21 110.7(3) . . ? C24 C25 Fe2 68.98(15) . . ? C21 C25 Fe2 71.86(15) . . ? C24 C25 H25 124.7 . . ? C21 C25 H25 124.7 . . ? Fe2 C25 H25 126.1 . . ? O31 Li1 O43 84.2(2) . . ? O31 Li1 O42 146.4(3) . . ? O43 Li1 O42 71.82(17) . . ? O31 Li1 O32 72.32(18) . . ? O43 Li1 O32 143.1(3) . . ? O42 Li1 O32 139.7(3) . . ? O31 Li1 O41 139.8(3) . . ? O43 Li1 O41 106.7(2) . . ? O42 Li1 O41 71.45(19) . . ? O32 Li1 O41 77.1(2) . . ? O31 Li1 O34 73.2(2) . . ? O43 Li1 O34 85.1(2) . . ? O42 Li1 O34 81.46(19) . . ? O32 Li1 O34 113.4(2) . . ? O41 Li1 O34 144.6(3) . . ? O31 Li1 O33 111.7(2) . . ? O43 Li1 O33 144.7(3) . . ? O42 Li1 O33 79.15(19) . . ? O32 Li1 O33 71.87(18) . . ? O41 Li1 O33 81.8(2) . . ? O34 Li1 O33 70.82(17) . . ? O31 Li1 O44 80.86(19) . . ? O43 Li1 O44 68.62(17) . . ? O42 Li1 O44 110.3(2) . . ? O32 Li1 O44 79.67(19) . . ? O41 Li1 O44 68.45(17) . . ? O34 Li1 O44 144.7(3) . . ? O33 Li1 O44 142.7(3) . . ? C31 O31 C38 112.9(3) . . ? C31 O31 Li1 110.6(3) . . ? C38 O31 Li1 113.8(2) . . ? O31 C31 C32 112.6(3) . . ? O31 C31 H31A 109.1 . . ? C32 C31 H31A 109.1 . . ? O31 C31 H31B 109.1 . . ? C32 C31 H31B 109.1 . . ? H31A C31 H31B 107.8 . . ? O32 C32 C31 107.2(3) . . ? O32 C32 H32A 110.3 . . ? C31 C32 H32A 110.3 . . ? O32 C32 H32B 110.3 . . ? C31 C32 H32B 110.3 . . ? H32A C32 H32B 108.5 . . ? C32 O32 C33 113.9(3) . . ? C32 O32 Li1 115.3(3) . . ? C33 O32 Li1 111.2(2) . . ? O32 C33 C34 110.8(3) . . ? O32 C33 H33A 109.5 . . ? C34 C33 H33A 109.5 . . ? O32 C33 H33B 109.5 . . ? C34 C33 H33B 109.5 . . ? H33A C33 H33B 108.1 . . ? O33 C34 C33 107.2(3) . . ? O33 C34 H34A 110.3 . . ? C33 C34 H34A 110.3 . . ? O33 C34 H34B 110.3 . . ? C33 C34 H34B 110.3 . . ? H34A C34 H34B 108.5 . . ? C34 O33 C35 114.7(2) . . ? C34 O33 Li1 111.8(2) . . ? C35 O33 Li1 109.8(2) . . ? O33 C35 C36 112.2(3) . . ? O33 C35 H35A 109.2 . . ? C36 C35 H35A 109.2 . . ? O33 C35 H35B 109.2 . . ? C36 C35 H35B 109.2 . . ? H35A C35 H35B 107.9 . . ? O34 C36 C35 107.9(3) . . ? O34 C36 H36A 110.1 . . ? C35 C36 H36A 110.1 . . ? O34 C36 H36B 110.1 . . ? C35 C36 H36B 110.1 . . ? H36A C36 H36B 108.4 . . ? C36 O34 C37 112.7(3) . . ? C36 O34 Li1 115.9(3) . . ? C37 O34 Li1 108.0(2) . . ? O34 C37 C38 111.3(3) . . ? O34 C37 H37A 109.4 . . ? C38 C37 H37A 109.4 . . ? O34 C37 H37B 109.4 . . ? C38 C37 H37B 109.4 . . ? H37A C37 H37B 108.0 . . ? O31 C38 C37 106.6(3) . . ? O31 C38 H38A 110.4 . . ? C37 C38 H38A 110.4 . . ? O31 C38 H38B 110.4 . . ? C37 C38 H38B 110.4 . . ? H38A C38 H38B 108.6 . . ? C48 O41 C41 113.7(3) . . ? C48 O41 Li1 113.4(3) . . ? C41 O41 Li1 114.4(2) . . ? O41 C41 C42 106.5(3) . . ? O41 C41 H41A 110.4 . . ? C42 C41 H41A 110.4 . . ? O41 C41 H41B 110.4 . . ? C42 C41 H41B 110.4 . . ? H41A C41 H41B 108.6 . . ? O42 C42 C41 110.6(3) . . ? O42 C42 H42A 109.5 . . ? C41 C42 H42A 109.5 . . ? O42 C42 H42B 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 108.1 . . ? C42 O42 C43 113.6(3) . . ? C42 O42 Li1 111.3(2) . . ? C43 O42 Li1 115.9(2) . . ? O42 C43 C44 106.4(3) . . ? O42 C43 H43A 110.5 . . ? C44 C43 H43A 110.5 . . ? O42 C43 H43B 110.5 . . ? C44 C43 H43B 110.5 . . ? H43A C43 H43B 108.6 . . ? O43 C44 C43 111.6(3) . . ? O43 C44 H44A 109.3 . . ? C43 C44 H44A 109.3 . . ? O43 C44 H44B 109.3 . . ? C43 C44 H44B 109.3 . . ? H44A C44 H44B 108.0 . . ? C44 O43 C45 113.1(3) . . ? C44 O43 Li1 108.8(2) . . ? C45 O43 Li1 120.6(3) . . ? O43 C45 C46 106.0(3) . . ? O43 C45 H45A 110.5 . . ? C46 C45 H45A 110.5 . . ? O43 C45 H45B 110.5 . . ? C46 C45 H45B 110.5 . . ? H45A C45 H45B 108.7 . . ? O44 C46 C45 111.5(3) . . ? O44 C46 H46A 109.3 . . ? C45 C46 H46A 109.3 . . ? O44 C46 H46B 109.3 . . ? C45 C46 H46B 109.3 . . ? H46A C46 H46B 108.0 . . ? C46 O44 C47 114.2(3) . . ? C46 O44 Li1 107.9(3) . . ? C47 O44 Li1 113.7(3) . . ? O44 C47 C48 106.4(3) . . ? O44 C47 H47A 110.4 . . ? C48 C47 H47A 110.4 . . ? O44 C47 H47B 110.4 . . ? C48 C47 H47B 110.4 . . ? H47A C47 H47B 108.6 . . ? O41 C48 C47 112.3(3) . . ? O41 C48 H48A 109.1 . . ? C47 C48 H48A 109.1 . . ? O41 C48 H48B 109.1 . . ? C47 C48 H48B 109.1 . . ? H48A C48 H48B 107.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C14 Fe1 C1 C5 44.8(5) . . . . ? C13 Fe1 C1 C5 -165.7(3) . . . . ? C2 Fe1 C1 C5 -119.6(3) . . . . ? C12 Fe1 C1 C5 159.3(2) . . . . ? C4 Fe1 C1 C5 -38.0(2) . . . . ? C15 Fe1 C1 C5 77.5(2) . . . . ? C3 Fe1 C1 C5 -81.5(2) . . . . ? C11 Fe1 C1 C5 117.7(2) . . . . ? C14 Fe1 C1 C2 164.5(4) . . . . ? C13 Fe1 C1 C2 -46.1(4) . . . . ? C5 Fe1 C1 C2 119.6(3) . . . . ? C12 Fe1 C1 C2 -81.1(2) . . . . ? C4 Fe1 C1 C2 81.7(2) . . . . ? C15 Fe1 C1 C2 -162.9(2) . . . . ? C3 Fe1 C1 C2 38.1(2) . . . . ? C11 Fe1 C1 C2 -122.7(2) . . . . ? C5 C1 C2 C3 -1.1(4) . . . . ? Fe1 C1 C2 C3 -60.3(3) . . . . ? C5 C1 C2 Fe1 59.2(3) . . . . ? C14 Fe1 C2 C1 -168.8(3) . . . . ? C13 Fe1 C2 C1 159.5(2) . . . . ? C5 Fe1 C2 C1 -37.3(2) . . . . ? C12 Fe1 C2 C1 116.7(2) . . . . ? C4 Fe1 C2 C1 -81.3(2) . . . . ? C15 Fe1 C2 C1 47.4(5) . . . . ? C3 Fe1 C2 C1 -118.4(3) . . . . ? C11 Fe1 C2 C1 75.6(2) . . . . ? C14 Fe1 C2 C3 -50.4(5) . . . . ? C13 Fe1 C2 C3 -82.2(3) . . . . ? C5 Fe1 C2 C3 81.0(3) . . . . ? C1 Fe1 C2 C3 118.4(3) . . . . ? C12 Fe1 C2 C3 -124.9(2) . . . . ? C4 Fe1 C2 C3 37.1(2) . . . . ? C15 Fe1 C2 C3 165.8(4) . . . . ? C11 Fe1 C2 C3 -166.0(2) . . . . ? C1 C2 C3 C4 1.0(4) . . . . ? Fe1 C2 C3 C4 -59.0(3) . . . . ? C1 C2 C3 Fe1 60.0(3) . . . . ? C14 Fe1 C3 C4 -81.9(3) . . . . ? C13 Fe1 C3 C4 -124.4(2) . . . . ? C2 Fe1 C3 C4 119.9(3) . . . . ? C5 Fe1 C3 C4 38.0(2) . . . . ? C1 Fe1 C3 C4 81.7(2) . . . . ? C12 Fe1 C3 C4 -165.9(2) . . . . ? C15 Fe1 C3 C4 -48.0(5) . . . . ? C11 Fe1 C3 C4 158.4(4) . . . . ? C14 Fe1 C3 C2 158.2(2) . . . . ? C13 Fe1 C3 C2 115.7(2) . . . . ? C5 Fe1 C3 C2 -81.9(3) . . . . ? C1 Fe1 C3 C2 -38.2(2) . . . . ? C12 Fe1 C3 C2 74.2(3) . . . . ? C4 Fe1 C3 C2 -119.9(3) . . . . ? C15 Fe1 C3 C2 -167.8(4) . . . . ? C11 Fe1 C3 C2 38.5(5) . . . . ? C2 C3 C4 C5 -0.6(4) . . . . ? Fe1 C3 C4 C5 -59.2(3) . . . . ? C2 C3 C4 Fe1 58.6(3) . . . . ? C14 Fe1 C4 C3 116.9(2) . . . . ? C13 Fe1 C4 C3 74.6(3) . . . . ? C2 Fe1 C4 C3 -37.4(2) . . . . ? C5 Fe1 C4 C3 -119.0(3) . . . . ? C1 Fe1 C4 C3 -81.3(2) . . . . ? C12 Fe1 C4 C3 40.9(6) . . . . ? C15 Fe1 C4 C3 160.3(2) . . . . ? C11 Fe1 C4 C3 -162.7(3) . . . . ? C14 Fe1 C4 C5 -124.1(2) . . . . ? C13 Fe1 C4 C5 -166.4(2) . . . . ? C2 Fe1 C4 C5 81.6(3) . . . . ? C1 Fe1 C4 C5 37.7(2) . . . . ? C12 Fe1 C4 C5 159.9(4) . . . . ? C15 Fe1 C4 C5 -80.7(3) . . . . ? C3 Fe1 C4 C5 119.0(3) . . . . ? C11 Fe1 C4 C5 -43.7(4) . . . . ? C2 C1 C5 C4 0.7(4) . . . . ? Fe1 C1 C5 C4 59.8(3) . . . . ? C2 C1 C5 Fe1 -59.1(3) . . . . ? C3 C4 C5 C1 -0.1(4) . . . . ? Fe1 C4 C5 C1 -59.7(3) . . . . ? C3 C4 C5 Fe1 59.7(3) . . . . ? C14 Fe1 C5 C1 -164.9(2) . . . . ? C13 Fe1 C5 C1 159.4(5) . . . . ? C2 Fe1 C5 C1 37.5(2) . . . . ? C12 Fe1 C5 C1 -46.8(5) . . . . ? C4 Fe1 C5 C1 118.9(3) . . . . ? C15 Fe1 C5 C1 -122.3(2) . . . . ? C3 Fe1 C5 C1 81.4(2) . . . . ? C11 Fe1 C5 C1 -79.8(2) . . . . ? C14 Fe1 C5 C4 76.2(3) . . . . ? C13 Fe1 C5 C4 40.5(6) . . . . ? C2 Fe1 C5 C4 -81.4(3) . . . . ? C1 Fe1 C5 C4 -118.9(3) . . . . ? C12 Fe1 C5 C4 -165.7(3) . . . . ? C15 Fe1 C5 C4 118.7(2) . . . . ? C3 Fe1 C5 C4 -37.5(2) . . . . ? C11 Fe1 C5 C4 161.3(2) . . . . ? C21 B1 C11 C15 -88.1(4) . . . . ? C1' B1 C11 C15 30.5(4) . . . . ? C1" B1 C11 C15 153.0(3) . . . . ? C21 B1 C11 C12 88.9(4) . . . . ? C1' B1 C11 C12 -152.5(3) . . . . ? C1" B1 C11 C12 -30.0(4) . . . . ? C21 B1 C11 Fe1 -179.9(2) . . . . ? C1' B1 C11 Fe1 -61.3(3) . . . . ? C1" B1 C11 Fe1 61.2(3) . . . . ? C14 Fe1 C11 C15 37.2(2) . . . . ? C13 Fe1 C11 C15 81.0(2) . . . . ? C2 Fe1 C11 C15 -166.1(2) . . . . ? C5 Fe1 C11 C15 -83.2(2) . . . . ? C1 Fe1 C11 C15 -125.0(2) . . . . ? C12 Fe1 C11 C15 117.5(3) . . . . ? C4 Fe1 C11 C15 -51.7(4) . . . . ? C3 Fe1 C11 C15 164.8(4) . . . . ? C14 Fe1 C11 C12 -80.2(2) . . . . ? C13 Fe1 C11 C12 -36.42(19) . . . . ? C2 Fe1 C11 C12 76.4(2) . . . . ? C5 Fe1 C11 C12 159.3(2) . . . . ? C1 Fe1 C11 C12 117.6(2) . . . . ? C4 Fe1 C11 C12 -169.2(3) . . . . ? C15 Fe1 C11 C12 -117.5(3) . . . . ? C3 Fe1 C11 C12 47.3(5) . . . . ? C14 Fe1 C11 B1 158.7(3) . . . . ? C13 Fe1 C11 B1 -157.5(3) . . . . ? C2 Fe1 C11 B1 -44.7(3) . . . . ? C5 Fe1 C11 B1 38.2(3) . . . . ? C1 Fe1 C11 B1 -3.5(3) . . . . ? C12 Fe1 C11 B1 -121.1(3) . . . . ? C4 Fe1 C11 B1 69.7(4) . . . . ? C15 Fe1 C11 B1 121.4(3) . . . . ? C3 Fe1 C11 B1 -73.8(5) . . . . ? C15 C11 C12 C13 0.6(4) . . . . ? B1 C11 C12 C13 -177.0(3) . . . . ? Fe1 C11 C12 C13 58.4(2) . . . . ? C15 C11 C12 Fe1 -57.9(2) . . . . ? B1 C11 C12 Fe1 124.6(3) . . . . ? C14 Fe1 C12 C13 -38.8(2) . . . . ? C2 Fe1 C12 C13 116.0(2) . . . . ? C5 Fe1 C12 C13 -168.5(4) . . . . ? C1 Fe1 C12 C13 158.3(2) . . . . ? C4 Fe1 C12 C13 43.7(6) . . . . ? C15 Fe1 C12 C13 -83.5(2) . . . . ? C3 Fe1 C12 C13 75.0(3) . . . . ? C11 Fe1 C12 C13 -121.9(3) . . . . ? C14 Fe1 C12 C11 83.2(2) . . . . ? C13 Fe1 C12 C11 121.9(3) . . . . ? C2 Fe1 C12 C11 -122.1(2) . . . . ? C5 Fe1 C12 C11 -46.6(4) . . . . ? C1 Fe1 C12 C11 -79.8(2) . . . . ? C4 Fe1 C12 C11 165.6(4) . . . . ? C15 Fe1 C12 C11 38.45(17) . . . . ? C3 Fe1 C12 C11 -163.05(18) . . . . ? C11 C12 C13 C14 -0.3(4) . . . . ? Fe1 C12 C13 C14 59.9(2) . . . . ? C11 C12 C13 Fe1 -60.3(2) . . . . ? C2 Fe1 C13 C14 160.69(19) . . . . ? C5 Fe1 C13 C14 46.2(6) . . . . ? C1 Fe1 C13 C14 -166.6(3) . . . . ? C12 Fe1 C13 C14 -117.4(3) . . . . ? C4 Fe1 C13 C14 77.4(2) . . . . ? C15 Fe1 C13 C14 -38.34(18) . . . . ? C3 Fe1 C13 C14 118.2(2) . . . . ? C11 Fe1 C13 C14 -81.51(19) . . . . ? C14 Fe1 C13 C12 117.4(3) . . . . ? C2 Fe1 C13 C12 -81.9(2) . . . . ? C5 Fe1 C13 C12 163.6(5) . . . . ? C1 Fe1 C13 C12 -49.2(4) . . . . ? C4 Fe1 C13 C12 -165.2(2) . . . . ? C15 Fe1 C13 C12 79.1(2) . . . . ? C3 Fe1 C13 C12 -124.4(2) . . . . ? C11 Fe1 C13 C12 35.89(19) . . . . ? C12 C13 C14 C15 0.0(4) . . . . ? Fe1 C13 C14 C15 60.3(2) . . . . ? C12 C13 C14 Fe1 -60.3(2) . . . . ? C2 Fe1 C14 C13 -44.3(4) . . . . ? C5 Fe1 C14 C13 -164.7(2) . . . . ? C1 Fe1 C14 C13 160.8(4) . . . . ? C12 Fe1 C14 C13 38.82(18) . . . . ? C4 Fe1 C14 C13 -122.8(2) . . . . ? C15 Fe1 C14 C13 118.6(3) . . . . ? C3 Fe1 C14 C13 -80.3(2) . . . . ? C11 Fe1 C14 C13 82.22(19) . . . . ? C13 Fe1 C14 C15 -118.6(3) . . . . ? C2 Fe1 C14 C15 -162.9(3) . . . . ? C5 Fe1 C14 C15 76.7(2) . . . . ? C1 Fe1 C14 C15 42.2(5) . . . . ? C12 Fe1 C14 C15 -79.8(2) . . . . ? C4 Fe1 C14 C15 118.6(2) . . . . ? C3 Fe1 C14 C15 161.1(2) . . . . ? C11 Fe1 C14 C15 -36.38(18) . . . . ? C12 C11 C15 C14 -0.6(4) . . . . ? B1 C11 C15 C14 177.0(3) . . . . ? Fe1 C11 C15 C14 -58.3(2) . . . . ? C12 C11 C15 Fe1 57.7(2) . . . . ? B1 C11 C15 Fe1 -124.7(3) . . . . ? C13 C14 C15 C11 0.4(4) . . . . ? Fe1 C14 C15 C11 60.5(2) . . . . ? C13 C14 C15 Fe1 -60.1(2) . . . . ? C14 Fe1 C15 C11 -120.8(3) . . . . ? C13 Fe1 C15 C11 -82.8(2) . . . . ? C2 Fe1 C15 C11 37.5(5) . . . . ? C5 Fe1 C15 C11 115.3(2) . . . . ? C1 Fe1 C15 C11 73.3(2) . . . . ? C12 Fe1 C15 C11 -38.53(18) . . . . ? C4 Fe1 C15 C11 158.08(19) . . . . ? C3 Fe1 C15 C11 -167.2(4) . . . . ? C13 Fe1 C15 C14 38.0(2) . . . . ? C2 Fe1 C15 C14 158.4(4) . . . . ? C5 Fe1 C15 C14 -123.9(2) . . . . ? C1 Fe1 C15 C14 -165.8(2) . . . . ? C12 Fe1 C15 C14 82.3(2) . . . . ? C4 Fe1 C15 C14 -81.1(3) . . . . ? C3 Fe1 C15 C14 -46.3(5) . . . . ? C11 Fe1 C15 C14 120.8(3) . . . . ? C11 B1 C21 C22 -78.9(3) . . . . ? C1' B1 C21 C22 162.9(2) . . . . ? C1" B1 C21 C22 39.5(4) . . . . ? C11 B1 C21 C25 96.5(3) . . . . ? C1' B1 C21 C25 -21.7(4) . . . . ? C1" B1 C21 C25 -145.1(3) . . . . ? C11 B1 C21 Fe2 -171.6(2) . . . . ? C1' B1 C21 Fe2 70.2(3) . . . . ? C1" B1 C21 Fe2 -53.3(4) . . . . ? C23 Fe2 C21 C22 -143.08(19) 2_566 . . . ? C23 Fe2 C21 C22 36.92(19) . . . . ? C24 Fe2 C21 C22 -99.3(2) 2_566 . . . ? C24 Fe2 C21 C22 80.7(2) . . . . ? C22 Fe2 C21 C22 180.0 2_566 . . . ? C25 Fe2 C21 C22 -62.7(3) 2_566 . . . ? C25 Fe2 C21 C22 117.3(3) . . . . ? C21 Fe2 C21 C22 -144(17) 2_566 . . . ? C23 Fe2 C21 C25 99.6(2) 2_566 . . . ? C23 Fe2 C21 C25 -80.4(2) . . . . ? C24 Fe2 C21 C25 143.39(19) 2_566 . . . ? C24 Fe2 C21 C25 -36.61(19) . . . . ? C22 Fe2 C21 C25 -117.3(3) . . . . ? C22 Fe2 C21 C25 62.7(3) 2_566 . . . ? C25 Fe2 C21 C25 180.002(1) 2_566 . . . ? C21 Fe2 C21 C25 98(17) 2_566 . . . ? C23 Fe2 C21 B1 -20.9(3) 2_566 . . . ? C23 Fe2 C21 B1 159.1(3) . . . . ? C24 Fe2 C21 B1 22.9(3) 2_566 . . . ? C24 Fe2 C21 B1 -157.1(3) . . . . ? C22 Fe2 C21 B1 122.2(3) . . . . ? C22 Fe2 C21 B1 -57.8(3) 2_566 . . . ? C25 Fe2 C21 B1 59.5(3) 2_566 . . . ? C25 Fe2 C21 B1 -120.5(3) . . . . ? C21 Fe2 C21 B1 -22(17) 2_566 . . . ? C25 C21 C22 C23 0.4(3) . . . . ? B1 C21 C22 C23 176.6(2) . . . . ? Fe2 C21 C22 C23 -57.86(18) . . . . ? C25 C21 C22 Fe2 58.28(17) . . . . ? B1 C21 C22 Fe2 -125.5(2) . . . . ? C23 Fe2 C22 C23 180.0 2_566 . . . ? C24 Fe2 C22 C23 -141.67(19) 2_566 . . . ? C24 Fe2 C22 C23 38.33(19) . . . . ? C22 Fe2 C22 C23 -6(23) 2_566 . . . ? C25 Fe2 C22 C23 -97.3(2) 2_566 . . . ? C25 Fe2 C22 C23 82.7(2) . . . . ? C21 Fe2 C22 C23 -58.7(3) 2_566 . . . ? C21 Fe2 C22 C23 121.3(3) . . . . ? C23 Fe2 C22 C21 58.7(3) 2_566 . . . ? C23 Fe2 C22 C21 -121.3(3) . . . . ? C24 Fe2 C22 C21 97.04(19) 2_566 . . . ? C24 Fe2 C22 C21 -82.96(19) . . . . ? C22 Fe2 C22 C21 -127(23) 2_566 . . . ? C25 Fe2 C22 C21 141.39(17) 2_566 . . . ? C25 Fe2 C22 C21 -38.61(17) . . . . ? C21 Fe2 C22 C21 179.999(1) 2_566 . . . ? C21 C22 C23 C24 -0.8(3) . . . . ? Fe2 C22 C23 C24 -60.91(19) . . . . ? C21 C22 C23 Fe2 60.15(18) . . . . ? C23 Fe2 C23 C24 -105(9) 2_566 . . . ? C24 Fe2 C23 C24 180.0 2_566 . . . ? C22 Fe2 C23 C24 118.0(3) . . . . ? C22 Fe2 C23 C24 -62.0(3) 2_566 . . . ? C25 Fe2 C23 C24 -141.44(18) 2_566 . . . ? C25 Fe2 C23 C24 38.56(18) . . . . ? C21 Fe2 C23 C24 -98.11(19) 2_566 . . . ? C21 Fe2 C23 C24 81.89(19) . . . . ? C23 Fe2 C23 C22 137(9) 2_566 . . . ? C24 Fe2 C23 C22 62.0(3) 2_566 . . . ? C24 Fe2 C23 C22 -118.0(3) . . . . ? C22 Fe2 C23 C22 180.0 2_566 . . . ? C25 Fe2 C23 C22 100.53(19) 2_566 . . . ? C25 Fe2 C23 C22 -79.47(19) . . . . ? C21 Fe2 C23 C22 143.86(17) 2_566 . . . ? C21 Fe2 C23 C22 -36.14(17) . . . . ? C22 C23 C24 C25 0.8(3) . . . . ? Fe2 C23 C24 C25 -60.23(19) . . . . ? C22 C23 C24 Fe2 61.01(19) . . . . ? C23 Fe2 C24 C23 180.0 2_566 . . . ? C24 Fe2 C24 C23 5(50) 2_566 . . . ? C22 Fe2 C24 C23 -38.61(19) . . . . ? C22 Fe2 C24 C23 141.39(19) 2_566 . . . ? C25 Fe2 C24 C23 62.1(3) 2_566 . . . ? C25 Fe2 C24 C23 -117.9(3) . . . . ? C21 Fe2 C24 C23 98.17(19) 2_566 . . . ? C21 Fe2 C24 C23 -81.83(19) . . . . ? C23 Fe2 C24 C25 -62.1(3) 2_566 . . . ? C23 Fe2 C24 C25 117.9(3) . . . . ? C24 Fe2 C24 C25 123(50) 2_566 . . . ? C22 Fe2 C24 C25 79.3(2) . . . . ? C22 Fe2 C24 C25 -100.7(2) 2_566 . . . ? C25 Fe2 C24 C25 180.0 2_566 . . . ? C21 Fe2 C24 C25 -143.94(18) 2_566 . . . ? C21 Fe2 C24 C25 36.06(18) . . . . ? C23 C24 C25 C21 -0.5(3) . . . . ? Fe2 C24 C25 C21 -59.90(19) . . . . ? C23 C24 C25 Fe2 59.36(18) . . . . ? C22 C21 C25 C24 0.1(3) . . . . ? B1 C21 C25 C24 -176.2(2) . . . . ? Fe2 C21 C25 C24 58.19(18) . . . . ? C22 C21 C25 Fe2 -58.12(16) . . . . ? B1 C21 C25 Fe2 125.6(2) . . . . ? C23 Fe2 C25 C24 141.5(2) 2_566 . . . ? C23 Fe2 C25 C24 -38.5(2) . . . . ? C24 Fe2 C25 C24 180.001(1) 2_566 . . . ? C22 Fe2 C25 C24 -83.0(2) . . . . ? C22 Fe2 C25 C24 96.9(2) 2_566 . . . ? C25 Fe2 C25 C24 -5(5) 2_566 . . . ? C21 Fe2 C25 C24 58.4(3) 2_566 . . . ? C21 Fe2 C25 C24 -121.6(3) . . . . ? C23 Fe2 C25 C21 -96.9(2) 2_566 . . . ? C23 Fe2 C25 C21 83.1(2) . . . . ? C24 Fe2 C25 C21 -58.4(3) 2_566 . . . ? C24 Fe2 C25 C21 121.6(3) . . . . ? C22 Fe2 C25 C21 38.54(18) . . . . ? C22 Fe2 C25 C21 -141.46(18) 2_566 . . . ? C25 Fe2 C25 C21 117(5) 2_566 . . . ? C21 Fe2 C25 C21 180.0 2_566 . . . ? O43 Li1 O31 C31 128.2(2) . . . . ? O42 Li1 O31 C31 172.1(4) . . . . ? O32 Li1 O31 C31 -23.1(2) . . . . ? O41 Li1 O31 C31 19.1(5) . . . . ? O34 Li1 O31 C31 -145.2(2) . . . . ? O33 Li1 O31 C31 -84.5(3) . . . . ? O44 Li1 O31 C31 58.9(2) . . . . ? O43 Li1 O31 C38 -103.5(3) . . . . ? O42 Li1 O31 C38 -59.6(5) . . . . ? O32 Li1 O31 C38 105.3(2) . . . . ? O41 Li1 O31 C38 147.4(4) . . . . ? O34 Li1 O31 C38 -16.9(3) . . . . ? O33 Li1 O31 C38 43.8(3) . . . . ? O44 Li1 O31 C38 -172.8(2) . . . . ? C38 O31 C31 C32 -80.4(4) . . . . ? Li1 O31 C31 C32 48.4(4) . . . . ? O31 C31 C32 O32 -51.4(4) . . . . ? C31 C32 O32 C33 159.2(3) . . . . ? C31 C32 O32 Li1 28.9(3) . . . . ? O31 Li1 O32 C32 -4.7(3) . . . . ? O43 Li1 O32 C32 -57.6(5) . . . . ? O42 Li1 O32 C32 162.4(4) . . . . ? O41 Li1 O32 C32 -158.3(2) . . . . ? O34 Li1 O32 C32 57.4(3) . . . . ? O33 Li1 O32 C32 116.1(2) . . . . ? O44 Li1 O32 C32 -88.3(2) . . . . ? O31 Li1 O32 C33 -136.3(2) . . . . ? O43 Li1 O32 C33 170.8(4) . . . . ? O42 Li1 O32 C33 30.8(5) . . . . ? O41 Li1 O32 C33 70.1(3) . . . . ? O34 Li1 O32 C33 -74.2(3) . . . . ? O33 Li1 O32 C33 -15.5(3) . . . . ? O44 Li1 O32 C33 140.1(2) . . . . ? C32 O32 C33 C34 -87.7(3) . . . . ? Li1 O32 C33 C34 44.6(3) . . . . ? O32 C33 C34 O33 -59.3(4) . . . . ? C33 C34 O33 C35 169.1(3) . . . . ? C33 C34 O33 Li1 43.3(3) . . . . ? O31 Li1 O33 C34 45.5(3) . . . . ? O43 Li1 O33 C34 157.3(4) . . . . ? O42 Li1 O33 C34 -167.7(2) . . . . ? O32 Li1 O33 C34 -16.2(3) . . . . ? O41 Li1 O33 C34 -95.2(2) . . . . ? O34 Li1 O33 C34 107.6(2) . . . . ? O44 Li1 O33 C34 -58.4(5) . . . . ? O31 Li1 O33 C35 -82.9(3) . . . . ? O43 Li1 O33 C35 28.9(6) . . . . ? O42 Li1 O33 C35 63.8(3) . . . . ? O32 Li1 O33 C35 -144.6(2) . . . . ? O41 Li1 O33 C35 136.4(2) . . . . ? O34 Li1 O33 C35 -20.8(2) . . . . ? O44 Li1 O33 C35 173.2(4) . . . . ? C34 O33 C35 C36 -79.5(3) . . . . ? Li1 O33 C35 C36 47.4(3) . . . . ? O33 C35 C36 O34 -54.4(4) . . . . ? C35 C36 O34 C37 158.7(3) . . . . ? C35 C36 O34 Li1 33.6(4) . . . . ? O31 Li1 O34 C36 112.9(2) . . . . ? O43 Li1 O34 C36 -161.7(2) . . . . ? O42 Li1 O34 C36 -89.4(3) . . . . ? O32 Li1 O34 C36 51.4(4) . . . . ? O41 Li1 O34 C36 -49.5(5) . . . . ? O33 Li1 O34 C36 -8.0(3) . . . . ? O44 Li1 O34 C36 157.2(4) . . . . ? O31 Li1 O34 C37 -14.6(2) . . . . ? O43 Li1 O34 C37 70.8(3) . . . . ? O42 Li1 O34 C37 143.1(2) . . . . ? O32 Li1 O34 C37 -76.1(3) . . . . ? O41 Li1 O34 C37 -177.0(4) . . . . ? O33 Li1 O34 C37 -135.5(2) . . . . ? O44 Li1 O34 C37 29.8(5) . . . . ? C36 O34 C37 C38 -85.8(4) . . . . ? Li1 O34 C37 C38 43.5(3) . . . . ? C31 O31 C38 C37 171.2(3) . . . . ? Li1 O31 C38 C37 44.0(4) . . . . ? O34 C37 C38 O31 -59.1(4) . . . . ? O31 Li1 O41 C48 21.2(5) . . . . ? O43 Li1 O41 C48 -79.9(3) . . . . ? O42 Li1 O41 C48 -143.5(2) . . . . ? O32 Li1 O41 C48 62.1(3) . . . . ? O34 Li1 O41 C48 174.5(4) . . . . ? O33 Li1 O41 C48 135.3(2) . . . . ? O44 Li1 O41 C48 -21.7(2) . . . . ? O31 Li1 O41 C41 153.7(4) . . . . ? O43 Li1 O41 C41 52.7(3) . . . . ? O42 Li1 O41 C41 -10.9(3) . . . . ? O32 Li1 O41 C41 -165.3(2) . . . . ? O34 Li1 O41 C41 -53.0(5) . . . . ? O33 Li1 O41 C41 -92.2(3) . . . . ? O44 Li1 O41 C41 110.8(2) . . . . ? C48 O41 C41 C42 169.6(3) . . . . ? Li1 O41 C41 C42 37.2(4) . . . . ? O41 C41 C42 O42 -56.6(4) . . . . ? C41 C42 O42 C43 -85.0(3) . . . . ? C41 C42 O42 Li1 48.0(3) . . . . ? O31 Li1 O42 C42 177.7(4) . . . . ? O43 Li1 O42 C42 -135.8(2) . . . . ? O32 Li1 O42 C42 20.3(5) . . . . ? O41 Li1 O42 C42 -20.3(2) . . . . ? O34 Li1 O42 C42 136.6(2) . . . . ? O33 Li1 O42 C42 64.6(2) . . . . ? O44 Li1 O42 C42 -77.8(3) . . . . ? O31 Li1 O42 C43 -50.5(6) . . . . ? O43 Li1 O42 C43 -3.9(3) . . . . ? O32 Li1 O42 C43 152.2(4) . . . . ? O41 Li1 O42 C43 111.6(2) . . . . ? O34 Li1 O42 C43 -91.5(3) . . . . ? O33 Li1 O42 C43 -163.5(2) . . . . ? O44 Li1 O42 C43 54.1(3) . . . . ? C42 O42 C43 C44 160.9(3) . . . . ? Li1 O42 C43 C44 30.1(3) . . . . ? O42 C43 C44 O43 -54.9(3) . . . . ? C43 C44 O43 C45 -84.5(3) . . . . ? C43 C44 O43 Li1 52.3(3) . . . . ? O31 Li1 O43 C44 130.9(2) . . . . ? O42 Li1 O43 C44 -25.3(3) . . . . ? O32 Li1 O43 C44 -179.3(4) . . . . ? O41 Li1 O43 C44 -88.6(3) . . . . ? O34 Li1 O43 C44 57.3(3) . . . . ? O33 Li1 O43 C44 11.0(6) . . . . ? O44 Li1 O43 C44 -146.7(2) . . . . ? O31 Li1 O43 C45 -96.1(3) . . . . ? O42 Li1 O43 C45 107.8(3) . . . . ? O32 Li1 O43 C45 -46.2(6) . . . . ? O41 Li1 O43 C45 44.4(4) . . . . ? O34 Li1 O43 C45 -169.6(3) . . . . ? O33 Li1 O43 C45 144.0(4) . . . . ? O44 Li1 O43 C45 -13.6(3) . . . . ? C44 O43 C45 C46 171.5(3) . . . . ? Li1 O43 C45 C46 40.3(4) . . . . ? O43 C45 C46 O44 -56.6(4) . . . . ? C45 C46 O44 C47 -82.3(4) . . . . ? C45 C46 O44 Li1 45.3(4) . . . . ? O31 Li1 O44 C46 69.4(3) . . . . ? O43 Li1 O44 C46 -17.8(3) . . . . ? O42 Li1 O44 C46 -77.7(3) . . . . ? O32 Li1 O44 C46 143.0(3) . . . . ? O41 Li1 O44 C46 -136.9(3) . . . . ? O34 Li1 O44 C46 26.8(5) . . . . ? O33 Li1 O44 C46 -176.6(4) . . . . ? O31 Li1 O44 C47 -162.7(3) . . . . ? O43 Li1 O44 C47 110.0(3) . . . . ? O42 Li1 O44 C47 50.1(4) . . . . ? O32 Li1 O44 C47 -89.2(3) . . . . ? O41 Li1 O44 C47 -9.1(3) . . . . ? O34 Li1 O44 C47 154.6(4) . . . . ? O33 Li1 O44 C47 -48.8(5) . . . . ? C46 O44 C47 C48 159.4(3) . . . . ? Li1 O44 C47 C48 34.9(4) . . . . ? C41 O41 C48 C47 -82.2(4) . . . . ? Li1 O41 C48 C47 50.7(4) . . . . ? O44 C47 C48 O41 -56.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.683 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.065 data_wa264_compund_Li[2] _database_code_depnum_ccdc_archive 'CCDC 246197' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Li[2] ; _chemical_name_common Li(2) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H58 B Cl2 Fe2 Li O8' _chemical_formula_weight 855.20 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' B B 0.0013 0.0007 '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' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 33.7681(17) _cell_length_b 25.2931(11) _cell_length_c 22.5567(11) _cell_angle_alpha 90.00 _cell_angle_beta 122.115(3) _cell_angle_gamma 90.00 _cell_volume 16317.7(13) _cell_formula_units_Z 16 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 57254 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 27.4 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.392 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7200 _exptl_absorpt_coefficient_mu 0.891 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6743 _exptl_absorpt_correction_T_max 0.7949 _exptl_absorpt_process_details 'MULABS (Spek, 1990; Blessing, 1995)' _exptl_special_details ; ; _diffrn_ambient_temperature 100(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 110409 _diffrn_reflns_av_R_equivalents 0.0826 _diffrn_reflns_av_sigmaI/netI 0.0745 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 43 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 27.56 _reflns_number_total 18539 _reflns_number_gt 11675 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material ? _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^ > 2sigma(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^)+(0.0100P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18539 _refine_ls_number_parameters 955 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0638 _refine_ls_R_factor_gt 0.0328 _refine_ls_wR_factor_ref 0.0564 _refine_ls_wR_factor_gt 0.0536 _refine_ls_goodness_of_fit_ref 0.885 _refine_ls_restrained_S_all 0.885 _refine_ls_shift/su_max 0.002 _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 0.752112(9) 0.516602(10) 0.111919(15) 0.01848(6) Uani 1 1 d . . . Fe2 Fe 0.980488(9) 0.505377(11) 0.357924(15) 0.02270(6) Uani 1 1 d . . . B1 B 0.86674(7) 0.49170(8) 0.22545(11) 0.0211(5) Uani 1 1 d . . . C1' C 0.87446(7) 0.46391(7) 0.16692(11) 0.0257(5) Uani 1 1 d . . . H1'A H 0.8795 0.4913 0.1409 0.039 Uiso 1 1 calc R . . H1'B H 0.8467 0.4432 0.1345 0.039 Uiso 1 1 calc R . . H1'C H 0.9018 0.4406 0.1903 0.039 Uiso 1 1 calc R . . C1" C 0.85827(7) 0.44700(7) 0.27042(12) 0.0264(5) Uani 1 1 d . . . H1"A H 0.8538 0.4646 0.3052 0.040 Uiso 1 1 calc R . . H1"B H 0.8855 0.4236 0.2943 0.040 Uiso 1 1 calc R . . H1"C H 0.8304 0.4262 0.2386 0.040 Uiso 1 1 calc R . . C21 C 0.82249(6) 0.53273(7) 0.18695(10) 0.0187(4) Uani 1 1 d . . . C22 C 0.79188(7) 0.54923(7) 0.20985(11) 0.0210(4) Uani 1 1 d . . . H22 H 0.7936 0.5371 0.2510 0.025 Uiso 1 1 calc R . . C23 C 0.75859(7) 0.58645(7) 0.16179(11) 0.0231(5) Uani 1 1 d . . . H23 H 0.7349 0.6034 0.1656 0.028 Uiso 1 1 calc R . . C24 C 0.76720(7) 0.59365(7) 0.10724(11) 0.0237(5) Uani 1 1 d . . . H24 H 0.7503 0.6161 0.0677 0.028 Uiso 1 1 calc R . . C25 C 0.80611(6) 0.56077(7) 0.12278(10) 0.0203(4) Uani 1 1 d . . . H25 H 0.8192 0.5579 0.0946 0.024 Uiso 1 1 calc R . . C31 C 0.74988(7) 0.43703(7) 0.09847(11) 0.0237(5) Uani 1 1 d . . . H31 H 0.7755 0.4134 0.1227 0.028 Uiso 1 1 calc R . . C32 C 0.71855(7) 0.45237(7) 0.12038(11) 0.0238(5) Uani 1 1 d . . . H32 H 0.7198 0.4411 0.1615 0.029 Uiso 1 1 calc R . . C33 C 0.68532(6) 0.48775(7) 0.06867(10) 0.0236(4) Uani 1 1 d . . . H33 H 0.6602 0.5042 0.0692 0.028 Uiso 1 1 calc R . . C34 C 0.69597(6) 0.49440(7) 0.01624(10) 0.0229(4) Uani 1 1 d . . . H34 H 0.6793 0.5160 -0.0242 0.027 Uiso 1 1 calc R . . C35 C 0.73598(7) 0.46308(7) 0.03475(11) 0.0235(4) Uani 1 1 d . . . H35 H 0.7507 0.4602 0.0089 0.028 Uiso 1 1 calc R . . C11 C 0.91239(6) 0.52780(7) 0.27928(10) 0.0204(4) Uani 1 1 d . . . C12 C 0.92509(7) 0.54695(7) 0.34695(11) 0.0250(5) Uani 1 1 d . . . H12 H 0.9086 0.5391 0.3693 0.030 Uiso 1 1 calc R . . C13 C 0.96586(7) 0.57938(8) 0.37616(12) 0.0296(5) Uani 1 1 d . . . H13 H 0.9810 0.5965 0.4204 0.035 Uiso 1 1 calc R . . C14 C 0.97942(7) 0.58119(7) 0.32635(12) 0.0278(5) Uani 1 1 d . . . H14 H 1.0054 0.6000 0.3312 0.033 Uiso 1 1 calc R . . C15 C 0.94721(7) 0.54994(7) 0.26796(11) 0.0218(4) Uani 1 1 d . . . H15 H 0.9484 0.5444 0.2273 0.026 Uiso 1 1 calc R . . C1 C 0.98392(7) 0.42577(8) 0.34877(12) 0.0302(5) Uani 1 1 d . . . H1 H 0.9606 0.4045 0.3120 0.036 Uiso 1 1 calc R . . C2 C 0.98664(8) 0.43821(8) 0.41209(12) 0.0325(5) Uani 1 1 d . . . H2 H 0.9656 0.4267 0.4252 0.039 Uiso 1 1 calc R . . C3 C 1.02652(8) 0.47102(9) 0.45265(12) 0.0346(5) Uani 1 1 d . . . H3 H 1.0368 0.4853 0.4975 0.042 Uiso 1 1 calc R . . C4 C 1.04819(7) 0.47853(8) 0.41374(12) 0.0311(5) Uani 1 1 d . . . H4 H 1.0755 0.4988 0.4282 0.037 Uiso 1 1 calc R . . C5 C 1.02197(7) 0.45055(8) 0.34962(12) 0.0285(5) Uani 1 1 d . . . H5 H 1.0287 0.4487 0.3137 0.034 Uiso 1 1 calc R . . Fe1A Fe 0.492945(9) 0.492580(10) 0.867826(15) 0.01943(6) Uani 1 1 d . . . Fe2A Fe 0.260865(9) 0.494568(10) 0.647922(14) 0.01889(6) Uani 1 1 d . . . B1A B 0.37715(8) 0.52054(8) 0.76343(12) 0.0201(4) Uani 1 1 d . . . C1'A C 0.37437(7) 0.55251(7) 0.82413(11) 0.0258(5) Uani 1 1 d . . . H1'D H 0.4014 0.5761 0.8492 0.039 Uiso 1 1 calc R . . H1'E H 0.3745 0.5272 0.8571 0.039 Uiso 1 1 calc R . . H1'F H 0.3455 0.5734 0.8025 0.039 Uiso 1 1 calc R . . C1"A C 0.38065(7) 0.56128(7) 0.70953(11) 0.0253(5) Uani 1 1 d . . . H1"D H 0.3821 0.5409 0.6738 0.038 Uiso 1 1 calc R . . H1"E H 0.4089 0.5830 0.7358 0.038 Uiso 1 1 calc R . . H1"F H 0.3531 0.5843 0.6870 0.038 Uiso 1 1 calc R . . C21A C 0.42141(6) 0.47968(7) 0.79783(10) 0.0183(4) Uani 1 1 d . . . C22A C 0.43917(7) 0.44979(7) 0.86109(11) 0.0211(4) Uani 1 1 d . . . H22A H 0.4280 0.4522 0.8918 0.025 Uiso 1 1 calc R . . C23A C 0.47605(7) 0.41587(7) 0.87117(12) 0.0255(5) Uani 1 1 d . . . H23A H 0.4936 0.3924 0.9093 0.031 Uiso 1 1 calc R . . C24A C 0.48180(7) 0.42360(7) 0.81408(11) 0.0247(5) Uani 1 1 d . . . H24A H 0.5038 0.4062 0.8067 0.030 Uiso 1 1 calc R . . C25A C 0.44849(6) 0.46246(7) 0.76953(11) 0.0204(4) Uani 1 1 d . . . H25A H 0.4448 0.4751 0.7272 0.024 Uiso 1 1 calc R . . C31A C 0.49895(7) 0.57260(7) 0.88030(11) 0.0253(5) Uani 1 1 d . . . H31A H 0.4745 0.5977 0.8565 0.030 Uiso 1 1 calc R . . C32A C 0.51250(7) 0.54750(7) 0.94485(11) 0.0258(5) Uani 1 1 d . . . H32A H 0.4984 0.5525 0.9713 0.031 Uiso 1 1 calc R . . C33A C 0.55083(7) 0.51366(7) 0.96284(11) 0.0266(5) Uani 1 1 d . . . H33A H 0.5671 0.4923 1.0037 0.032 Uiso 1 1 calc R . . C34A C 0.56073(7) 0.51728(8) 0.90882(11) 0.0258(5) Uani 1 1 d . . . H34A H 0.5847 0.4987 0.9074 0.031 Uiso 1 1 calc R . . C35A C 0.52847(7) 0.55360(7) 0.85741(12) 0.0254(5) Uani 1 1 d . . . H35A H 0.5269 0.5634 0.8155 0.031 Uiso 1 1 calc R . . C11A C 0.33235(6) 0.48095(7) 0.72078(10) 0.0186(4) Uani 1 1 d . . . C12A C 0.31651(6) 0.45654(7) 0.65434(10) 0.0188(4) Uani 1 1 d . . . H12A H 0.3290 0.4634 0.6260 0.023 Uiso 1 1 calc R . . C13A C 0.27948(7) 0.42052(7) 0.63698(11) 0.0210(4) Uani 1 1 d . . . H13A H 0.2634 0.3995 0.5959 0.025 Uiso 1 1 calc R . . C14A C 0.27095(7) 0.42171(7) 0.69211(11) 0.0213(4) Uani 1 1 d . . . H14A H 0.2481 0.4017 0.6947 0.026 Uiso 1 1 calc R . . C15A C 0.30314(7) 0.45854(7) 0.74300(11) 0.0199(4) Uani 1 1 d . . . H15A H 0.3050 0.4670 0.7854 0.024 Uiso 1 1 calc R . . C1A C 0.25399(7) 0.57451(7) 0.64194(12) 0.0274(5) Uani 1 1 d . . . H1A H 0.2783 0.5993 0.6681 0.033 Uiso 1 1 calc R . . C2A C 0.24077(7) 0.55331(7) 0.57541(12) 0.0269(5) Uani 1 1 d . . . H2A H 0.2548 0.5614 0.5495 0.032 Uiso 1 1 calc R . . C3A C 0.20296(7) 0.51789(8) 0.55469(11) 0.0270(5) Uani 1 1 d . . . H3A H 0.1872 0.4982 0.5124 0.032 Uiso 1 1 calc R . . C4A C 0.19283(7) 0.51708(8) 0.60825(11) 0.0266(5) Uani 1 1 d . . . H4A H 0.1691 0.4967 0.6079 0.032 Uiso 1 1 calc R . . C5A C 0.22427(7) 0.55189(7) 0.66238(12) 0.0258(5) Uani 1 1 d . . . H5A H 0.2253 0.5589 0.7046 0.031 Uiso 1 1 calc R . . Li1 Li 0.12695(13) 0.24814(14) 0.49232(19) 0.0305(9) Uani 1 1 d . . . C51 C 0.02107(7) 0.29441(9) 0.40632(13) 0.0368(6) Uani 1 1 d . . . H51A H 0.0269 0.3318 0.4002 0.044 Uiso 1 1 calc R . . H51B H -0.0116 0.2911 0.3945 0.044 Uiso 1 1 calc R . . C52 C 0.02895(7) 0.25926(8) 0.36012(12) 0.0328(5) Uani 1 1 d . . . H52A H 0.0223 0.2222 0.3660 0.039 Uiso 1 1 calc R . . H52B H 0.0071 0.2693 0.3106 0.039 Uiso 1 1 calc R . . O52 O 0.07574(5) 0.26317(5) 0.37637(8) 0.0270(3) Uani 1 1 d . . . C53 C 0.08316(7) 0.30745(8) 0.34450(11) 0.0273(5) Uani 1 1 d . . . H53A H 0.0736 0.3405 0.3571 0.033 Uiso 1 1 calc R . . H53B H 0.0646 0.3037 0.2929 0.033 Uiso 1 1 calc R . . C54 C 0.13466(7) 0.30902(8) 0.37109(11) 0.0288(5) Uani 1 1 d . . . H54A H 0.1432 0.2768 0.3555 0.035 Uiso 1 1 calc R . . H54B H 0.1412 0.3400 0.3508 0.035 Uiso 1 1 calc R . . O54 O 0.16254(5) 0.31218(5) 0.44521(8) 0.0276(3) Uani 1 1 d . . . C55 C 0.16462(7) 0.36396(7) 0.47268(11) 0.0264(5) Uani 1 1 d . . . H55A H 0.1345 0.3826 0.4430 0.032 Uiso 1 1 calc R . . H55B H 0.1897 0.3850 0.4737 0.032 Uiso 1 1 calc R . . C56 C 0.17448(7) 0.35711(7) 0.54497(11) 0.0261(5) Uani 1 1 d . . . H56A H 0.2052 0.3396 0.5745 0.031 Uiso 1 1 calc R . . H56B H 0.1761 0.3922 0.5655 0.031 Uiso 1 1 calc R . . O56 O 0.13900(5) 0.32608(5) 0.54468(8) 0.0272(3) Uani 1 1 d . . . C57 C 0.09974(8) 0.35624(8) 0.53230(14) 0.0375(6) Uani 1 1 d . . . H57A H 0.0864 0.3762 0.4880 0.045 Uiso 1 1 calc R . . H57B H 0.1091 0.3817 0.5709 0.045 Uiso 1 1 calc R . . C58 C 0.06418(8) 0.31783(8) 0.52806(14) 0.0363(6) Uani 1 1 d . . . H58A H 0.0767 0.3010 0.5743 0.044 Uiso 1 1 calc R . . H58B H 0.0354 0.3373 0.5161 0.044 Uiso 1 1 calc R . . O58 O 0.05289(5) 0.27790(5) 0.47670(8) 0.0301(3) Uani 1 1 d . . . C61 C 0.20908(7) 0.19556(8) 0.48597(11) 0.0298(5) Uani 1 1 d . . . H61A H 0.2161 0.2293 0.4711 0.036 Uiso 1 1 calc R . . H61B H 0.2238 0.1666 0.4748 0.036 Uiso 1 1 calc R . . C62 C 0.22950(7) 0.19687(8) 0.56332(11) 0.0288(5) Uani 1 1 d . . . H62A H 0.2245 0.1626 0.5794 0.035 Uiso 1 1 calc R . . H62B H 0.2635 0.2037 0.5884 0.035 Uiso 1 1 calc R . . O62 O 0.20665(5) 0.23821(5) 0.57691(8) 0.0267(3) Uani 1 1 d . . . C63 C 0.21209(7) 0.23469(8) 0.64389(11) 0.0286(5) Uani 1 1 d . . . H63A H 0.2078 0.2701 0.6582 0.034 Uiso 1 1 calc R . . H63B H 0.2442 0.2226 0.6788 0.034 Uiso 1 1 calc R . . C64 C 0.17725(7) 0.19676(8) 0.64285(11) 0.0292(5) Uani 1 1 d . . . H64A H 0.1831 0.1604 0.6332 0.035 Uiso 1 1 calc R . . H64B H 0.1796 0.1970 0.6885 0.035 Uiso 1 1 calc R . . O64 O 0.13233(5) 0.21428(5) 0.58881(8) 0.0292(3) Uani 1 1 d . . . C65 C 0.09595(7) 0.17735(8) 0.57318(12) 0.0304(5) Uani 1 1 d . . . H65A H 0.0657 0.1962 0.5521 0.036 Uiso 1 1 calc R . . H65B H 0.1023 0.1603 0.6169 0.036 Uiso 1 1 calc R . . C66 C 0.09298(7) 0.13593(8) 0.52332(12) 0.0308(5) Uani 1 1 d . . . H66A H 0.1226 0.1157 0.5446 0.037 Uiso 1 1 calc R . . H66B H 0.0671 0.1110 0.5112 0.037 Uiso 1 1 calc R . . O66 O 0.08461(5) 0.16339(5) 0.46225(8) 0.0309(4) Uani 1 1 d . . . C67 C 0.09515(7) 0.13347(8) 0.41905(12) 0.0315(5) Uani 1 1 d . . . H67A H 0.0781 0.1485 0.3712 0.038 Uiso 1 1 calc R . . H67B H 0.0844 0.0966 0.4162 0.038 Uiso 1 1 calc R . . C68 C 0.14668(7) 0.13363(7) 0.44708(12) 0.0312(5) Uani 1 1 d . . . H68A H 0.1643 0.1185 0.4948 0.037 Uiso 1 1 calc R . . H68B H 0.1534 0.1124 0.4166 0.037 Uiso 1 1 calc R . . O68 O 0.15982(5) 0.18777(5) 0.44823(8) 0.0281(3) Uani 1 1 d . . . Li2 Li 0.87487(13) 0.25030(14) 0.4902(2) 0.0289(8) Uani 1 1 d . . . C71 C 0.95886(8) 0.23967(8) 0.64686(12) 0.0328(5) Uani 1 1 d . . . H71A H 0.9478 0.2697 0.6624 0.039 Uiso 1 1 calc R . . H71B H 0.9922 0.2334 0.6831 0.039 Uiso 1 1 calc R . . C72 C 0.93083(7) 0.19092(8) 0.63986(12) 0.0319(5) Uani 1 1 d . . . H72A H 0.9433 0.1597 0.6285 0.038 Uiso 1 1 calc R . . H72B H 0.9322 0.1840 0.6841 0.038 Uiso 1 1 calc R . . O72 O 0.88389(5) 0.20127(5) 0.58463(8) 0.0296(3) Uani 1 1 d . . . C73 C 0.85513(8) 0.15487(8) 0.55945(13) 0.0323(5) Uani 1 1 d . . . H73A H 0.8220 0.1650 0.5387 0.039 Uiso 1 1 calc R . . H73B H 0.8640 0.1306 0.5991 0.039 Uiso 1 1 calc R . . C74 C 0.86060(8) 0.12700(7) 0.50534(12) 0.0298(5) Uani 1 1 d . . . H74A H 0.8935 0.1158 0.5257 0.036 Uiso 1 1 calc R . . H74B H 0.8404 0.0953 0.4878 0.036 Uiso 1 1 calc R . . O74 O 0.84714(5) 0.16384(5) 0.44977(8) 0.0264(3) Uani 1 1 d . . . C75 C 0.86119(7) 0.14837(8) 0.40290(12) 0.0295(5) Uani 1 1 d . . . H75A H 0.8418 0.1671 0.3578 0.035 Uiso 1 1 calc R . . H75B H 0.8561 0.1099 0.3938 0.035 Uiso 1 1 calc R . . C76 C 0.91192(7) 0.16094(8) 0.43288(12) 0.0301(5) Uani 1 1 d . . . H76A H 0.9319 0.1397 0.4756 0.036 Uiso 1 1 calc R . . H76B H 0.9207 0.1529 0.3984 0.036 Uiso 1 1 calc R . . O76 O 0.91771(5) 0.21612(5) 0.44930(8) 0.0270(3) Uani 1 1 d . . . C77 C 0.96533(7) 0.23194(8) 0.49101(12) 0.0289(5) Uani 1 1 d . . . H77A H 0.9681 0.2699 0.4829 0.035 Uiso 1 1 calc R . . H77B H 0.9841 0.2115 0.4772 0.035 Uiso 1 1 calc R . . C78 C 0.98404(7) 0.22300(9) 0.56745(12) 0.0328(5) Uani 1 1 d . . . H78A H 0.9827 0.1850 0.5768 0.039 Uiso 1 1 calc R . . H78B H 1.0169 0.2351 0.5964 0.039 Uiso 1 1 calc R . . O78 O 0.95490(5) 0.25301(5) 0.58298(8) 0.0308(3) Uani 1 1 d . . . C81 C 0.86538(9) 0.35039(9) 0.39706(13) 0.0414(6) Uani 1 1 d . . . H81A H 0.8801 0.3754 0.3806 0.050 Uiso 1 1 calc R . . H81B H 0.8410 0.3695 0.4002 0.050 Uiso 1 1 calc R . . C82 C 0.84436(9) 0.30467(8) 0.34770(12) 0.0372(6) Uani 1 1 d . . . H82A H 0.8206 0.3179 0.3006 0.045 Uiso 1 1 calc R . . H82B H 0.8690 0.2865 0.3442 0.045 Uiso 1 1 calc R . . O82 O 0.82282(5) 0.26737(5) 0.37083(8) 0.0298(3) Uani 1 1 d . . . C83 C 0.77664(8) 0.28083(9) 0.34913(13) 0.0393(6) Uani 1 1 d . . . H83A H 0.7554 0.2737 0.2985 0.047 Uiso 1 1 calc R . . H83B H 0.7746 0.3189 0.3575 0.047 Uiso 1 1 calc R . . C84 C 0.76305(8) 0.24818(9) 0.39029(13) 0.0376(5) Uani 1 1 d . . . H84A H 0.7310 0.2580 0.3773 0.045 Uiso 1 1 calc R . . H84B H 0.7627 0.2105 0.3783 0.045 Uiso 1 1 calc R . . O84 O 0.79458(5) 0.25504(5) 0.46465(8) 0.0310(3) Uani 1 1 d . . . C85 C 0.78741(8) 0.30222(8) 0.49156(13) 0.0360(6) Uani 1 1 d . . . H85A H 0.7601 0.2985 0.4964 0.043 Uiso 1 1 calc R . . H85B H 0.7818 0.3323 0.4600 0.043 Uiso 1 1 calc R . . C86 C 0.83086(8) 0.31091(9) 0.56124(13) 0.0374(6) Uani 1 1 d . . . H86A H 0.8273 0.3431 0.5829 0.045 Uiso 1 1 calc R . . H86B H 0.8358 0.2806 0.5922 0.045 Uiso 1 1 calc R . . O86 O 0.87106(5) 0.31674(5) 0.55513(8) 0.0335(4) Uani 1 1 d . . . C87 C 0.87826(9) 0.36924(8) 0.54091(14) 0.0400(6) Uani 1 1 d . . . H87A H 0.8900 0.3917 0.5830 0.048 Uiso 1 1 calc R . . H87B H 0.8487 0.3845 0.5024 0.048 Uiso 1 1 calc R . . C88 C 0.91337(8) 0.36593(8) 0.52049(14) 0.0378(6) Uani 1 1 d . . . H88A H 0.9179 0.4015 0.5067 0.045 Uiso 1 1 calc R . . H88B H 0.9437 0.3542 0.5613 0.045 Uiso 1 1 calc R . . O88 O 0.89922(5) 0.32946(5) 0.46285(8) 0.0337(4) Uani 1 1 d . . . C1L C 0.86875(8) 0.16693(9) 0.22988(14) 0.0397(6) Uani 1 1 d . . . H1L1 H 0.8707 0.1352 0.2571 0.048 Uiso 1 1 calc R . . H1L2 H 0.8655 0.1549 0.1857 0.048 Uiso 1 1 calc R . . Cl11 Cl 0.81944(2) 0.20450(2) 0.21063(4) 0.04146(15) Uani 1 1 d . . . Cl12 Cl 0.92023(2) 0.20440(2) 0.27818(4) 0.05143(19) Uani 1 1 d . . . C2L C 0.37019(9) 0.16120(8) 0.25101(14) 0.0391(6) Uani 1 1 d . . . H2L1 H 0.3488 0.1482 0.2027 0.047 Uiso 1 1 calc R . . H2L2 H 0.3911 0.1318 0.2791 0.047 Uiso 1 1 calc R . . Cl21 Cl 0.33797(3) 0.18075(4) 0.28615(6) 0.0904(3) Uani 1 1 d . . . Cl22 Cl 0.40364(4) 0.21366(4) 0.24974(5) 0.1090(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01917(13) 0.01526(12) 0.02104(15) -0.00163(10) 0.01071(12) -0.00211(10) Fe2 0.02084(13) 0.02535(14) 0.02075(15) 0.00057(12) 0.01026(11) 0.00429(11) B1 0.0253(11) 0.0173(10) 0.0228(12) 0.0003(8) 0.0141(9) 0.0011(8) C1' 0.0240(10) 0.0237(9) 0.0298(12) -0.0038(8) 0.0145(9) -0.0011(8) C1" 0.0271(11) 0.0202(9) 0.0319(13) 0.0030(8) 0.0157(9) 0.0015(8) C21 0.0196(9) 0.0153(8) 0.0206(11) -0.0037(7) 0.0103(8) -0.0050(7) C22 0.0228(10) 0.0180(9) 0.0229(11) -0.0065(7) 0.0128(9) -0.0051(7) C23 0.0217(10) 0.0179(9) 0.0292(12) -0.0037(8) 0.0131(9) -0.0028(7) C24 0.0221(10) 0.0147(9) 0.0279(12) 0.0022(8) 0.0091(9) -0.0028(7) C25 0.0226(10) 0.0168(8) 0.0225(11) -0.0009(7) 0.0127(9) -0.0046(7) C31 0.0226(10) 0.0145(9) 0.0301(13) -0.0026(8) 0.0113(9) -0.0025(8) C32 0.0276(11) 0.0198(9) 0.0253(12) -0.0020(8) 0.0150(9) -0.0081(8) C33 0.0205(9) 0.0222(10) 0.0280(12) -0.0034(8) 0.0128(8) -0.0045(8) C34 0.0232(9) 0.0182(9) 0.0237(11) -0.0035(8) 0.0102(8) -0.0036(8) C35 0.0247(10) 0.0197(9) 0.0274(12) -0.0079(8) 0.0146(9) -0.0057(8) C11 0.0198(9) 0.0180(9) 0.0217(11) 0.0023(7) 0.0099(8) 0.0067(7) C12 0.0227(10) 0.0267(10) 0.0266(12) -0.0021(8) 0.0138(9) 0.0067(8) C13 0.0252(11) 0.0295(11) 0.0248(12) -0.0095(9) 0.0070(9) 0.0027(9) C14 0.0228(11) 0.0219(10) 0.0320(13) -0.0026(8) 0.0102(9) -0.0014(8) C15 0.0230(10) 0.0197(9) 0.0217(11) 0.0002(7) 0.0111(9) 0.0025(7) C1 0.0295(12) 0.0231(10) 0.0341(15) 0.0035(8) 0.0143(10) 0.0073(8) C2 0.0327(12) 0.0350(11) 0.0352(14) 0.0159(10) 0.0218(11) 0.0144(9) C3 0.0343(12) 0.0448(13) 0.0227(12) 0.0079(9) 0.0137(10) 0.0181(10) C4 0.0223(10) 0.0359(11) 0.0319(13) 0.0042(9) 0.0122(9) 0.0078(9) C5 0.0292(11) 0.0318(11) 0.0294(13) 0.0056(9) 0.0189(10) 0.0123(9) Fe1A 0.01908(13) 0.01643(13) 0.02009(15) -0.00080(11) 0.00860(11) -0.00378(11) Fe2A 0.01928(13) 0.01735(13) 0.01913(15) 0.00179(11) 0.00959(11) 0.00358(11) B1A 0.0199(9) 0.0183(9) 0.0209(11) 0.0001(9) 0.0101(9) 0.0007(9) C1'A 0.0268(11) 0.0228(9) 0.0289(12) -0.0039(8) 0.0155(9) -0.0027(8) C1"A 0.0250(10) 0.0221(9) 0.0304(13) 0.0032(8) 0.0158(9) 0.0017(8) C21A 0.0189(9) 0.0154(8) 0.0185(10) -0.0023(7) 0.0085(8) -0.0042(7) C22A 0.0218(10) 0.0185(9) 0.0221(12) -0.0005(7) 0.0111(9) -0.0059(7) C23A 0.0232(11) 0.0175(9) 0.0278(12) 0.0035(8) 0.0082(9) -0.0038(8) C24A 0.0224(10) 0.0198(9) 0.0296(13) -0.0036(8) 0.0122(9) -0.0012(8) C25A 0.0192(10) 0.0192(9) 0.0188(11) -0.0036(7) 0.0074(8) -0.0050(7) C31A 0.0252(11) 0.0168(9) 0.0291(13) -0.0018(8) 0.0112(10) -0.0043(8) C32A 0.0261(11) 0.0251(10) 0.0273(13) -0.0071(8) 0.0149(10) -0.0096(8) C33A 0.0235(10) 0.0248(10) 0.0213(11) -0.0031(8) 0.0051(8) -0.0080(8) C34A 0.0219(10) 0.0235(10) 0.0295(12) -0.0045(8) 0.0120(9) -0.0073(8) C35A 0.0288(11) 0.0204(9) 0.0257(12) -0.0022(8) 0.0136(10) -0.0098(8) C11A 0.0197(9) 0.0155(8) 0.0193(10) 0.0037(7) 0.0095(8) 0.0046(7) C12A 0.0199(10) 0.0195(9) 0.0177(11) 0.0008(7) 0.0105(8) 0.0042(7) C13A 0.0232(10) 0.0185(9) 0.0186(11) -0.0022(7) 0.0092(9) 0.0023(7) C14A 0.0202(10) 0.0167(9) 0.0249(12) 0.0034(8) 0.0107(9) 0.0011(7) C15A 0.0233(10) 0.0200(9) 0.0171(11) 0.0027(7) 0.0113(8) 0.0029(7) C1A 0.0260(11) 0.0182(9) 0.0344(13) 0.0043(8) 0.0137(10) 0.0083(8) C2A 0.0300(11) 0.0255(10) 0.0302(13) 0.0122(9) 0.0195(10) 0.0124(8) C3A 0.0231(10) 0.0279(10) 0.0204(11) 0.0020(8) 0.0051(8) 0.0080(8) C4A 0.0220(10) 0.0260(10) 0.0317(12) 0.0036(9) 0.0142(9) 0.0070(8) C5A 0.0277(11) 0.0239(10) 0.0267(12) 0.0010(8) 0.0151(9) 0.0079(8) Li1 0.0303(19) 0.0223(16) 0.030(2) 0.0001(14) 0.0105(16) 0.0004(13) C51 0.0250(11) 0.0378(12) 0.0458(16) 0.0185(10) 0.0177(11) 0.0092(9) C52 0.0241(11) 0.0333(11) 0.0323(14) 0.0104(9) 0.0091(10) -0.0014(9) O52 0.0242(7) 0.0247(7) 0.0282(9) 0.0038(6) 0.0113(6) 0.0001(6) C53 0.0289(11) 0.0257(10) 0.0228(12) 0.0030(8) 0.0108(9) -0.0005(8) C54 0.0308(11) 0.0287(11) 0.0252(12) -0.0012(8) 0.0136(9) -0.0012(8) O54 0.0292(8) 0.0243(7) 0.0232(8) -0.0006(6) 0.0098(6) 0.0007(6) C55 0.0275(11) 0.0219(9) 0.0257(12) 0.0000(8) 0.0114(9) -0.0045(8) C56 0.0300(11) 0.0171(9) 0.0294(12) 0.0002(8) 0.0146(9) -0.0036(8) O56 0.0318(8) 0.0189(6) 0.0364(9) 0.0017(6) 0.0218(7) 0.0004(6) C57 0.0420(13) 0.0229(10) 0.0582(18) -0.0048(10) 0.0338(13) 0.0006(9) C58 0.0418(13) 0.0285(11) 0.0516(17) -0.0033(10) 0.0336(12) 0.0020(10) O58 0.0320(8) 0.0237(7) 0.0357(9) 0.0056(6) 0.0187(7) 0.0042(6) C61 0.0259(11) 0.0302(11) 0.0333(13) 0.0009(9) 0.0157(9) 0.0032(8) C62 0.0230(10) 0.0274(10) 0.0313(13) 0.0014(9) 0.0113(9) 0.0039(8) O62 0.0320(8) 0.0226(7) 0.0269(9) 0.0032(5) 0.0167(7) 0.0042(6) C63 0.0290(11) 0.0291(11) 0.0226(12) -0.0004(8) 0.0103(9) -0.0022(8) C64 0.0279(11) 0.0308(11) 0.0238(12) 0.0063(8) 0.0102(9) -0.0009(9) O64 0.0272(8) 0.0234(7) 0.0326(9) 0.0048(6) 0.0129(7) -0.0018(6) C65 0.0269(11) 0.0281(10) 0.0351(14) 0.0103(9) 0.0159(10) 0.0014(9) C66 0.0253(11) 0.0241(10) 0.0336(13) 0.0098(9) 0.0094(10) -0.0024(8) O66 0.0313(8) 0.0242(7) 0.0324(9) 0.0064(6) 0.0138(7) 0.0020(6) C67 0.0315(11) 0.0208(10) 0.0307(13) -0.0010(8) 0.0088(10) -0.0021(8) C68 0.0360(12) 0.0186(9) 0.0334(13) -0.0029(8) 0.0146(10) 0.0013(9) O68 0.0266(7) 0.0217(7) 0.0303(9) 0.0024(6) 0.0113(6) 0.0022(6) Li2 0.0327(18) 0.0227(16) 0.032(2) 0.0021(14) 0.0179(15) 0.0025(13) C71 0.0365(13) 0.0362(12) 0.0212(12) 0.0030(9) 0.0123(10) 0.0072(10) C72 0.0338(12) 0.0339(11) 0.0246(12) 0.0068(9) 0.0132(10) 0.0100(9) O72 0.0303(8) 0.0256(7) 0.0291(9) 0.0040(6) 0.0133(7) 0.0051(6) C73 0.0347(13) 0.0296(11) 0.0368(14) 0.0087(9) 0.0218(11) 0.0016(9) C74 0.0327(11) 0.0180(9) 0.0370(14) 0.0053(8) 0.0174(10) -0.0001(8) O74 0.0300(8) 0.0212(7) 0.0288(9) 0.0049(6) 0.0162(7) 0.0049(6) C75 0.0346(12) 0.0220(10) 0.0311(13) -0.0038(8) 0.0168(10) 0.0013(8) C76 0.0356(12) 0.0245(10) 0.0342(14) -0.0007(9) 0.0212(10) 0.0057(9) O76 0.0264(7) 0.0239(7) 0.0304(9) -0.0005(6) 0.0149(6) 0.0015(6) C77 0.0235(10) 0.0303(11) 0.0360(14) 0.0015(9) 0.0178(10) 0.0002(8) C78 0.0238(11) 0.0356(11) 0.0359(14) 0.0007(10) 0.0138(10) 0.0045(9) O78 0.0335(8) 0.0306(8) 0.0313(9) 0.0036(6) 0.0191(7) 0.0077(6) C81 0.0436(14) 0.0352(12) 0.0427(16) 0.0128(10) 0.0210(12) 0.0009(10) C82 0.0495(14) 0.0352(12) 0.0293(14) 0.0099(10) 0.0227(12) 0.0029(10) O82 0.0324(8) 0.0264(7) 0.0310(9) 0.0038(6) 0.0170(7) 0.0049(6) C83 0.0335(12) 0.0436(13) 0.0321(14) 0.0027(10) 0.0115(11) 0.0084(10) C84 0.0272(12) 0.0369(12) 0.0369(14) 0.0016(10) 0.0091(10) -0.0005(10) O84 0.0338(8) 0.0259(7) 0.0332(9) 0.0030(6) 0.0177(7) 0.0071(6) C85 0.0370(12) 0.0279(11) 0.0519(16) -0.0025(10) 0.0296(12) 0.0025(9) C86 0.0427(14) 0.0367(12) 0.0385(15) 0.0005(10) 0.0255(12) 0.0101(10) O86 0.0358(9) 0.0240(7) 0.0396(10) 0.0016(6) 0.0192(7) 0.0059(6) C87 0.0456(14) 0.0256(11) 0.0433(16) -0.0052(10) 0.0200(12) -0.0016(10) C88 0.0357(12) 0.0222(10) 0.0477(16) -0.0100(10) 0.0169(11) -0.0040(9) O88 0.0327(8) 0.0233(7) 0.0391(10) 0.0052(6) 0.0152(7) 0.0045(6) C1L 0.0339(13) 0.0352(12) 0.0428(15) -0.0090(10) 0.0155(11) -0.0028(10) Cl11 0.0403(3) 0.0292(3) 0.0582(4) -0.0012(2) 0.0284(3) -0.0010(2) Cl12 0.0343(3) 0.0425(3) 0.0536(4) 0.0169(3) 0.0072(3) -0.0074(3) C2L 0.0551(16) 0.0316(11) 0.0357(15) -0.0041(10) 0.0275(13) -0.0046(11) Cl21 0.0664(5) 0.1070(7) 0.1072(8) -0.0727(6) 0.0524(5) -0.0205(5) Cl22 0.1492(10) 0.1107(7) 0.0676(6) -0.0207(5) 0.0579(6) -0.0912(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 C31 2.0309(18) . ? Fe1 C24 2.0313(18) . ? Fe1 C35 2.037(2) . ? Fe1 C25 2.0389(19) . ? Fe1 C23 2.0427(19) . ? Fe1 C32 2.0469(19) . ? Fe1 C22 2.052(2) . ? Fe1 C34 2.0535(18) . ? Fe1 C33 2.0571(18) . ? Fe1 C21 2.0982(18) . ? Fe2 C13 2.033(2) . ? Fe2 C1 2.034(2) . ? Fe2 C2 2.038(2) . ? Fe2 C14 2.039(2) . ? Fe2 C12 2.0429(19) . ? Fe2 C5 2.049(2) . ? Fe2 C3 2.051(2) . ? Fe2 C4 2.052(2) . ? Fe2 C15 2.056(2) . ? Fe2 C11 2.1023(18) . ? B1 C1' 1.634(3) . ? B1 C21 1.638(3) . ? B1 C11 1.641(3) . ? B1 C1" 1.642(3) . ? C1' H1'A 0.9800 . ? C1' H1'B 0.9800 . ? C1' H1'C 0.9800 . ? C1" H1"A 0.9800 . ? C1" H1"B 0.9800 . ? C1" H1"C 0.9800 . ? C21 C25 1.433(3) . ? C21 C22 1.441(3) . ? C22 C23 1.424(3) . ? C22 H22 0.9500 . ? C23 C24 1.419(3) . ? C23 H23 0.9500 . ? C24 C25 1.432(3) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C31 C35 1.416(3) . ? C31 C32 1.439(3) . ? C31 H31 0.9500 . ? C32 C33 1.424(3) . ? C32 H32 0.9500 . ? C33 C34 1.417(3) . ? C33 H33 0.9500 . ? C34 C35 1.424(3) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C11 C12 1.432(3) . ? C11 C15 1.443(3) . ? C12 C13 1.428(3) . ? C12 H12 0.9500 . ? C13 C14 1.422(3) . ? C13 H13 0.9500 . ? C14 C15 1.421(3) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C1 C2 1.417(3) . ? C1 C5 1.421(3) . ? C1 H1 0.9500 . ? C2 C3 1.424(3) . ? C2 H2 0.9500 . ? C3 C4 1.423(3) . ? C3 H3 0.9500 . ? C4 C5 1.419(3) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? Fe1A C23A 2.0351(18) . ? Fe1A C31A 2.0385(19) . ? Fe1A C32A 2.041(2) . ? Fe1A C24A 2.042(2) . ? Fe1A C35A 2.043(2) . ? Fe1A C22A 2.0489(19) . ? Fe1A C25A 2.0521(19) . ? Fe1A C34A 2.0578(19) . ? Fe1A C33A 2.0601(19) . ? Fe1A C21A 2.0928(18) . ? Fe2A C1A 2.0315(19) . ? Fe2A C13A 2.0321(18) . ? Fe2A C14A 2.0359(18) . ? Fe2A C2A 2.040(2) . ? Fe2A C5A 2.041(2) . ? Fe2A C12A 2.0464(19) . ? Fe2A C15A 2.0524(19) . ? Fe2A C4A 2.0535(19) . ? Fe2A C3A 2.0547(19) . ? Fe2A C11A 2.1043(18) . ? B1A C11A 1.634(3) . ? B1A C21A 1.634(3) . ? B1A C1'A 1.635(3) . ? B1A C1"A 1.645(3) . ? C1'A H1'D 0.9800 . ? C1'A H1'E 0.9800 . ? C1'A H1'F 0.9800 . ? C1"A H1"D 0.9800 . ? C1"A H1"E 0.9800 . ? C1"A H1"F 0.9800 . ? C21A C25A 1.433(3) . ? C21A C22A 1.434(3) . ? C22A C23A 1.427(3) . ? C22A H22A 0.9500 . ? C23A C24A 1.414(3) . ? C23A H23A 0.9500 . ? C24A C25A 1.428(3) . ? C24A H24A 0.9500 . ? C25A H25A 0.9500 . ? C31A C32A 1.423(3) . ? C31A C35A 1.428(3) . ? C31A H31A 0.9500 . ? C32A C33A 1.419(3) . ? C32A H32A 0.9500 . ? C33A C34A 1.428(3) . ? C33A H33A 0.9500 . ? C34A C35A 1.426(3) . ? C34A H34A 0.9500 . ? C35A H35A 0.9500 . ? C11A C12A 1.436(3) . ? C11A C15A 1.439(3) . ? C12A C13A 1.424(3) . ? C12A H12A 0.9500 . ? C13A C14A 1.418(3) . ? C13A H13A 0.9500 . ? C14A C15A 1.428(3) . ? C14A H14A 0.9500 . ? C15A H15A 0.9500 . ? C1A C2A 1.423(3) . ? C1A C5A 1.428(3) . ? C1A H1A 0.9500 . ? C2A C3A 1.420(3) . ? C2A H2A 0.9500 . ? C3A C4A 1.420(3) . ? C3A H3A 0.9500 . ? C4A C5A 1.420(3) . ? C4A H4A 0.9500 . ? C5A H5A 0.9500 . ? Li1 O56 2.222(4) . ? Li1 O64 2.255(4) . ? Li1 O52 2.273(4) . ? Li1 O62 2.342(4) . ? Li1 O68 2.393(4) . ? Li1 O58 2.451(4) . ? Li1 O66 2.463(4) . ? Li1 O54 2.560(4) . ? C51 O58 1.427(3) . ? C51 C52 1.497(3) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 O52 1.423(3) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? O52 C53 1.423(2) . ? C53 C54 1.509(3) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 O54 1.419(2) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? O54 C55 1.435(2) . ? C55 C56 1.491(3) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 O56 1.429(2) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? O56 C57 1.423(2) . ? C57 C58 1.508(3) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 O58 1.428(3) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C61 O68 1.423(2) . ? C61 C62 1.497(3) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 O62 1.426(2) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? O62 C63 1.425(3) . ? C63 C64 1.509(3) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 O64 1.420(2) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? O64 C65 1.430(2) . ? C65 C66 1.501(3) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 O66 1.430(3) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? O66 C67 1.421(3) . ? C67 C68 1.502(3) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 O68 1.435(2) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? Li2 O76 2.260(4) . ? Li2 O86 2.278(4) . ? Li2 O72 2.341(4) . ? Li2 O82 2.343(4) . ? Li2 O74 2.363(4) . ? Li2 O88 2.367(4) . ? Li2 O78 2.382(4) . ? Li2 O84 2.457(4) . ? C71 O78 1.415(3) . ? C71 C72 1.511(3) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 O72 1.426(2) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? O72 C73 1.434(2) . ? C73 C74 1.504(3) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 O74 1.428(2) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? O74 C75 1.425(3) . ? C75 C76 1.504(3) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 O76 1.431(2) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? O76 C77 1.422(2) . ? C77 C78 1.505(3) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 O78 1.426(3) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C81 O88 1.409(3) . ? C81 C82 1.497(3) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 O82 1.447(3) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? O82 C83 1.406(3) . ? C83 C84 1.486(3) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 O84 1.442(3) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? O84 C85 1.417(2) . ? C85 C86 1.490(3) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 O86 1.443(3) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? O86 C87 1.417(3) . ? C87 C88 1.485(4) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 O88 1.452(3) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C1L Cl12 1.759(2) . ? C1L Cl11 1.759(2) . ? C1L H1L1 0.9900 . ? C1L H1L2 0.9900 . ? C2L Cl21 1.724(3) . ? C2L Cl22 1.753(2) . ? C2L H2L1 0.9900 . ? C2L H2L2 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 C31 Fe1 C24 158.99(9) . . ? C31 Fe1 C35 40.72(8) . . ? C24 Fe1 C35 123.61(9) . . ? C31 Fe1 C25 121.38(8) . . ? C24 Fe1 C25 41.20(7) . . ? C35 Fe1 C25 106.41(8) . . ? C31 Fe1 C23 157.51(9) . . ? C24 Fe1 C23 40.76(8) . . ? C35 Fe1 C23 161.23(8) . . ? C25 Fe1 C23 68.46(8) . . ? C31 Fe1 C32 41.32(8) . . ? C24 Fe1 C32 158.90(9) . . ? C35 Fe1 C32 69.06(9) . . ? C25 Fe1 C32 158.07(8) . . ? C23 Fe1 C32 122.51(9) . . ? C31 Fe1 C22 120.70(8) . . ? C24 Fe1 C22 68.37(8) . . ? C35 Fe1 C22 155.75(8) . . ? C25 Fe1 C22 67.58(8) . . ? C23 Fe1 C22 40.72(7) . . ? C32 Fe1 C22 107.26(8) . . ? C31 Fe1 C34 68.40(8) . . ? C24 Fe1 C34 108.94(8) . . ? C35 Fe1 C34 40.73(7) . . ? C25 Fe1 C34 122.89(8) . . ? C23 Fe1 C34 125.73(8) . . ? C32 Fe1 C34 68.50(8) . . ? C22 Fe1 C34 162.10(8) . . ? C31 Fe1 C33 68.49(8) . . ? C24 Fe1 C33 123.90(8) . . ? C35 Fe1 C33 68.37(8) . . ? C25 Fe1 C33 159.44(8) . . ? C23 Fe1 C33 109.71(8) . . ? C32 Fe1 C33 40.62(8) . . ? C22 Fe1 C33 125.33(8) . . ? C34 Fe1 C33 40.34(8) . . ? C31 Fe1 C21 104.44(7) . . ? C24 Fe1 C21 69.36(7) . . ? C35 Fe1 C21 119.48(8) . . ? C25 Fe1 C21 40.49(7) . . ? C23 Fe1 C21 69.14(7) . . ? C32 Fe1 C21 121.66(8) . . ? C22 Fe1 C21 40.62(8) . . ? C34 Fe1 C21 156.62(8) . . ? C33 Fe1 C21 159.66(8) . . ? C13 Fe2 C1 164.85(10) . . ? C13 Fe2 C2 127.20(10) . . ? C1 Fe2 C2 40.73(9) . . ? C13 Fe2 C14 40.86(9) . . ? C1 Fe2 C14 152.50(10) . . ? C2 Fe2 C14 166.08(10) . . ? C13 Fe2 C12 41.00(8) . . ? C1 Fe2 C12 126.53(8) . . ? C2 Fe2 C12 107.26(9) . . ? C14 Fe2 C12 68.20(9) . . ? C13 Fe2 C5 153.25(9) . . ? C1 Fe2 C5 40.72(9) . . ? C2 Fe2 C5 68.52(9) . . ? C14 Fe2 C5 119.37(9) . . ? C12 Fe2 C5 164.49(8) . . ? C13 Fe2 C3 108.09(9) . . ? C1 Fe2 C3 68.51(9) . . ? C2 Fe2 C3 40.78(9) . . ? C14 Fe2 C3 128.70(9) . . ? C12 Fe2 C3 118.85(9) . . ? C5 Fe2 C3 68.41(9) . . ? C13 Fe2 C4 119.45(9) . . ? C1 Fe2 C4 68.26(9) . . ? C2 Fe2 C4 68.35(9) . . ? C14 Fe2 C4 109.42(9) . . ? C12 Fe2 C4 153.41(9) . . ? C5 Fe2 C4 40.49(9) . . ? C3 Fe2 C4 40.58(9) . . ? C13 Fe2 C15 68.34(8) . . ? C1 Fe2 C15 118.26(8) . . ? C2 Fe2 C15 151.28(8) . . ? C14 Fe2 C15 40.60(8) . . ? C12 Fe2 C15 67.26(9) . . ? C5 Fe2 C15 108.80(9) . . ? C3 Fe2 C15 167.05(9) . . ? C4 Fe2 C15 129.26(9) . . ? C13 Fe2 C11 69.38(8) . . ? C1 Fe2 C11 106.10(8) . . ? C2 Fe2 C11 116.62(8) . . ? C14 Fe2 C11 69.10(8) . . ? C12 Fe2 C11 40.40(8) . . ? C5 Fe2 C11 126.85(8) . . ? C3 Fe2 C11 151.25(9) . . ? C4 Fe2 C11 165.68(9) . . ? C15 Fe2 C11 40.58(8) . . ? C1' B1 C21 109.65(16) . . ? C1' B1 C11 110.27(16) . . ? C21 B1 C11 105.84(14) . . ? C1' B1 C1" 110.96(16) . . ? C21 B1 C1" 110.75(16) . . ? C11 B1 C1" 109.24(16) . . ? B1 C1' H1'A 109.5 . . ? B1 C1' H1'B 109.5 . . ? H1'A C1' H1'B 109.5 . . ? B1 C1' H1'C 109.5 . . ? H1'A C1' H1'C 109.5 . . ? H1'B C1' H1'C 109.5 . . ? B1 C1" H1"A 109.5 . . ? B1 C1" H1"B 109.5 . . ? H1"A C1" H1"B 109.5 . . ? B1 C1" H1"C 109.5 . . ? H1"A C1" H1"C 109.5 . . ? H1"B C1" H1"C 109.5 . . ? C25 C21 C22 104.67(16) . . ? C25 C21 B1 127.06(18) . . ? C22 C21 B1 128.26(18) . . ? C25 C21 Fe1 67.53(10) . . ? C22 C21 Fe1 67.96(10) . . ? B1 C21 Fe1 128.84(12) . . ? C23 C22 C21 110.18(19) . . ? C23 C22 Fe1 69.30(11) . . ? C21 C22 Fe1 71.42(11) . . ? C23 C22 H22 124.9 . . ? C21 C22 H22 124.9 . . ? Fe1 C22 H22 126.0 . . ? C24 C23 C22 107.59(18) . . ? C24 C23 Fe1 69.19(11) . . ? C22 C23 Fe1 69.99(10) . . ? C24 C23 H23 126.2 . . ? C22 C23 H23 126.2 . . ? Fe1 C23 H23 126.2 . . ? C23 C24 C25 107.30(17) . . ? C23 C24 Fe1 70.06(11) . . ? C25 C24 Fe1 69.68(10) . . ? C23 C24 H24 126.3 . . ? C25 C24 H24 126.3 . . ? Fe1 C24 H24 125.5 . . ? C24 C25 C21 110.25(18) . . ? C24 C25 Fe1 69.11(11) . . ? C21 C25 Fe1 71.98(11) . . ? C24 C25 H25 124.9 . . ? C21 C25 H25 124.9 . . ? Fe1 C25 H25 125.6 . . ? C35 C31 C32 108.41(18) . . ? C35 C31 Fe1 69.89(11) . . ? C32 C31 Fe1 69.94(10) . . ? C35 C31 H31 125.8 . . ? C32 C31 H31 125.8 . . ? Fe1 C31 H31 126.0 . . ? C33 C32 C31 106.93(19) . . ? C33 C32 Fe1 70.07(11) . . ? C31 C32 Fe1 68.74(11) . . ? C33 C32 H32 126.5 . . ? C31 C32 H32 126.5 . . ? Fe1 C32 H32 126.2 . . ? C34 C33 C32 108.60(18) . . ? C34 C33 Fe1 69.70(11) . . ? C32 C33 Fe1 69.31(10) . . ? C34 C33 H33 125.7 . . ? C32 C33 H33 125.7 . . ? Fe1 C33 H33 126.9 . . ? C33 C34 C35 108.15(17) . . ? C33 C34 Fe1 69.97(11) . . ? C35 C34 Fe1 69.03(10) . . ? C33 C34 H34 125.9 . . ? C35 C34 H34 125.9 . . ? Fe1 C34 H34 126.7 . . ? C31 C35 C34 107.90(19) . . ? C31 C35 Fe1 69.39(11) . . ? C34 C35 Fe1 70.24(11) . . ? C31 C35 H35 126.0 . . ? C34 C35 H35 126.0 . . ? Fe1 C35 H35 125.9 . . ? C12 C11 C15 104.29(17) . . ? C12 C11 B1 127.42(18) . . ? C15 C11 B1 128.20(18) . . ? C12 C11 Fe2 67.57(10) . . ? C15 C11 Fe2 67.98(10) . . ? B1 C11 Fe2 130.53(12) . . ? C13 C12 C11 110.81(19) . . ? C13 C12 Fe2 69.12(11) . . ? C11 C12 Fe2 72.03(11) . . ? C13 C12 H12 124.6 . . ? C11 C12 H12 124.6 . . ? Fe2 C12 H12 125.8 . . ? C14 C13 C12 106.88(18) . . ? C14 C13 Fe2 69.81(11) . . ? C12 C13 Fe2 69.87(11) . . ? C14 C13 H13 126.6 . . ? C12 C13 H13 126.6 . . ? Fe2 C13 H13 125.3 . . ? C15 C14 C13 107.78(19) . . ? C15 C14 Fe2 70.33(11) . . ? C13 C14 Fe2 69.33(12) . . ? C15 C14 H14 126.1 . . ? C13 C14 H14 126.1 . . ? Fe2 C14 H14 125.8 . . ? C14 C15 C11 110.2(2) . . ? C14 C15 Fe2 69.07(12) . . ? C11 C15 Fe2 71.44(11) . . ? C14 C15 H15 124.9 . . ? C11 C15 H15 124.9 . . ? Fe2 C15 H15 126.2 . . ? C2 C1 C5 108.35(19) . . ? C2 C1 Fe2 69.79(12) . . ? C5 C1 Fe2 70.22(11) . . ? C2 C1 H1 125.8 . . ? C5 C1 H1 125.8 . . ? Fe2 C1 H1 125.7 . . ? C1 C2 C3 108.0(2) . . ? C1 C2 Fe2 69.48(12) . . ? C3 C2 Fe2 70.10(12) . . ? C1 C2 H2 126.0 . . ? C3 C2 H2 126.0 . . ? Fe2 C2 H2 126.0 . . ? C4 C3 C2 107.6(2) . . ? C4 C3 Fe2 69.78(12) . . ? C2 C3 Fe2 69.12(12) . . ? C4 C3 H3 126.2 . . ? C2 C3 H3 126.2 . . ? Fe2 C3 H3 126.5 . . ? C5 C4 C3 108.4(2) . . ? C5 C4 Fe2 69.63(11) . . ? C3 C4 Fe2 69.64(12) . . ? C5 C4 H4 125.8 . . ? C3 C4 H4 125.8 . . ? Fe2 C4 H4 126.5 . . ? C4 C5 C1 107.7(2) . . ? C4 C5 Fe2 69.88(12) . . ? C1 C5 Fe2 69.05(12) . . ? C4 C5 H5 126.2 . . ? C1 C5 H5 126.2 . . ? Fe2 C5 H5 126.5 . . ? C23A Fe1A C31A 161.93(9) . . ? C23A Fe1A C32A 125.98(9) . . ? C31A Fe1A C32A 40.83(8) . . ? C23A Fe1A C24A 40.59(9) . . ? C31A Fe1A C24A 154.63(9) . . ? C32A Fe1A C24A 163.96(8) . . ? C23A Fe1A C35A 156.58(9) . . ? C31A Fe1A C35A 40.95(9) . . ? C32A Fe1A C35A 68.89(9) . . ? C24A Fe1A C35A 120.74(9) . . ? C23A Fe1A C22A 40.91(8) . . ? C31A Fe1A C22A 123.63(8) . . ? C32A Fe1A C22A 107.19(9) . . ? C24A Fe1A C22A 68.18(8) . . ? C35A Fe1A C22A 160.34(8) . . ? C23A Fe1A C25A 68.14(8) . . ? C31A Fe1A C25A 118.66(8) . . ? C32A Fe1A C25A 153.17(8) . . ? C24A Fe1A C25A 40.82(8) . . ? C35A Fe1A C25A 107.05(9) . . ? C22A Fe1A C25A 67.26(8) . . ? C23A Fe1A C34A 122.65(8) . . ? C31A Fe1A C34A 68.37(8) . . ? C32A Fe1A C34A 68.39(8) . . ? C24A Fe1A C34A 109.63(8) . . ? C35A Fe1A C34A 40.68(8) . . ? C22A Fe1A C34A 157.50(8) . . ? C25A Fe1A C34A 126.74(9) . . ? C23A Fe1A C33A 109.75(8) . . ? C31A Fe1A C33A 68.27(8) . . ? C32A Fe1A C33A 40.49(8) . . ? C24A Fe1A C33A 127.75(8) . . ? C35A Fe1A C33A 68.52(9) . . ? C22A Fe1A C33A 121.81(9) . . ? C25A Fe1A C33A 164.71(8) . . ? C34A Fe1A C33A 40.57(8) . . ? C23A Fe1A C21A 69.23(8) . . ? C31A Fe1A C21A 104.43(8) . . ? C32A Fe1A C21A 118.02(8) . . ? C24A Fe1A C21A 69.17(8) . . ? C35A Fe1A C21A 122.94(8) . . ? C22A Fe1A C21A 40.51(7) . . ? C25A Fe1A C21A 40.45(8) . . ? C34A Fe1A C21A 161.53(8) . . ? C33A Fe1A C21A 154.36(8) . . ? C1A Fe2A C13A 160.24(9) . . ? C1A Fe2A C14A 156.48(9) . . ? C13A Fe2A C14A 40.81(8) . . ? C1A Fe2A C2A 40.92(9) . . ? C13A Fe2A C2A 124.50(9) . . ? C14A Fe2A C2A 161.70(8) . . ? C1A Fe2A C5A 41.06(9) . . ? C13A Fe2A C5A 157.98(9) . . ? C14A Fe2A C5A 121.52(9) . . ? C2A Fe2A C5A 68.85(9) . . ? C1A Fe2A C12A 122.73(8) . . ? C13A Fe2A C12A 40.85(7) . . ? C14A Fe2A C12A 68.38(8) . . ? C2A Fe2A C12A 107.49(8) . . ? C5A Fe2A C12A 159.06(8) . . ? C1A Fe2A C15A 120.18(8) . . ? C13A Fe2A C15A 68.25(8) . . ? C14A Fe2A C15A 40.89(7) . . ? C2A Fe2A C15A 155.66(8) . . ? C5A Fe2A C15A 107.00(9) . . ? C12A Fe2A C15A 67.35(8) . . ? C1A Fe2A C4A 68.48(8) . . ? C13A Fe2A C4A 123.32(8) . . ? C14A Fe2A C4A 108.76(8) . . ? C2A Fe2A C4A 68.31(9) . . ? C5A Fe2A C4A 40.57(8) . . ? C12A Fe2A C4A 159.00(8) . . ? C15A Fe2A C4A 125.03(9) . . ? C1A Fe2A C3A 68.49(8) . . ? C13A Fe2A C3A 109.14(8) . . ? C14A Fe2A C3A 125.55(8) . . ? C2A Fe2A C3A 40.58(8) . . ? C5A Fe2A C3A 68.40(9) . . ? C12A Fe2A C3A 123.08(9) . . ? C15A Fe2A C3A 162.12(8) . . ? C4A Fe2A C3A 40.43(9) . . ? C1A Fe2A C11A 104.95(8) . . ? C13A Fe2A C11A 69.12(7) . . ? C14A Fe2A C11A 69.24(7) . . ? C2A Fe2A C11A 119.99(8) . . ? C5A Fe2A C11A 122.15(8) . . ? C12A Fe2A C11A 40.44(7) . . ? C15A Fe2A C11A 40.48(7) . . ? C4A Fe2A C11A 159.85(8) . . ? C3A Fe2A C11A 156.74(9) . . ? C11A B1A C21A 102.63(13) . . ? C11A B1A C1'A 110.41(17) . . ? C21A B1A C1'A 111.11(17) . . ? C11A B1A C1"A 110.89(17) . . ? C21A B1A C1"A 109.88(17) . . ? C1'A B1A C1"A 111.58(16) . . ? B1A C1'A H1'D 109.5 . . ? B1A C1'A H1'E 109.5 . . ? H1'D C1'A H1'E 109.5 . . ? B1A C1'A H1'F 109.5 . . ? H1'D C1'A H1'F 109.5 . . ? H1'E C1'A H1'F 109.5 . . ? B1A C1"A H1"D 109.5 . . ? B1A C1"A H1"E 109.5 . . ? H1"D C1"A H1"E 109.5 . . ? B1A C1"A H1"F 109.5 . . ? H1"D C1"A H1"F 109.5 . . ? H1"E C1"A H1"F 109.5 . . ? C25A C21A C22A 104.74(17) . . ? C25A C21A B1A 128.30(18) . . ? C22A C21A B1A 126.79(18) . . ? C25A C21A Fe1A 68.25(10) . . ? C22A C21A Fe1A 68.10(10) . . ? B1A C21A Fe1A 131.07(12) . . ? C23A C22A C21A 110.08(19) . . ? C23A C22A Fe1A 69.02(11) . . ? C21A C22A Fe1A 71.39(11) . . ? C23A C22A H22A 125.0 . . ? C21A C22A H22A 125.0 . . ? Fe1A C22A H22A 126.2 . . ? C24A C23A C22A 107.60(18) . . ? C24A C23A Fe1A 69.97(11) . . ? C22A C23A Fe1A 70.06(10) . . ? C24A C23A H23A 126.2 . . ? C22A C23A H23A 126.2 . . ? Fe1A C23A H23A 125.3 . . ? C23A C24A C25A 107.33(18) . . ? C23A C24A Fe1A 69.43(11) . . ? C25A C24A Fe1A 69.96(11) . . ? C23A C24A H24A 126.3 . . ? C25A C24A H24A 126.3 . . ? Fe1A C24A H24A 125.8 . . ? C24A C25A C21A 110.25(19) . . ? C24A C25A Fe1A 69.21(11) . . ? C21A C25A Fe1A 71.30(11) . . ? C24A C25A H25A 124.9 . . ? C21A C25A H25A 124.9 . . ? Fe1A C25A H25A 126.2 . . ? C32A C31A C35A 108.26(18) . . ? C32A C31A Fe1A 69.67(11) . . ? C35A C31A Fe1A 69.71(11) . . ? C32A C31A H31A 125.9 . . ? C35A C31A H31A 125.9 . . ? Fe1A C31A H31A 126.3 . . ? C33A C32A C31A 108.0(2) . . ? C33A C32A Fe1A 70.49(11) . . ? C31A C32A Fe1A 69.50(12) . . ? C33A C32A H32A 126.0 . . ? C31A C32A H32A 126.0 . . ? Fe1A C32A H32A 125.6 . . ? C32A C33A C34A 108.02(18) . . ? C32A C33A Fe1A 69.02(11) . . ? C34A C33A Fe1A 69.63(11) . . ? C32A C33A H33A 126.0 . . ? C34A C33A H33A 126.0 . . ? Fe1A C33A H33A 126.9 . . ? C35A C34A C33A 108.12(19) . . ? C35A C34A Fe1A 69.12(11) . . ? C33A C34A Fe1A 69.80(11) . . ? C35A C34A H34A 125.9 . . ? C33A C34A H34A 125.9 . . ? Fe1A C34A H34A 126.7 . . ? C34A C35A C31A 107.5(2) . . ? C34A C35A Fe1A 70.20(11) . . ? C31A C35A Fe1A 69.34(11) . . ? C34A C35A H35A 126.2 . . ? C31A C35A H35A 126.2 . . ? Fe1A C35A H35A 125.8 . . ? C12A C11A C15A 104.49(16) . . ? C12A C11A B1A 126.35(17) . . ? C15A C11A B1A 128.89(18) . . ? C12A C11A Fe2A 67.61(10) . . ? C15A C11A Fe2A 67.82(10) . . ? B1A C11A Fe2A 132.70(12) . . ? C13A C12A C11A 110.35(18) . . ? C13A C12A Fe2A 69.03(11) . . ? C11A C12A Fe2A 71.95(11) . . ? C13A C12A H12A 124.8 . . ? C11A C12A H12A 124.8 . . ? Fe2A C12A H12A 125.8 . . ? C14A C13A C12A 107.66(17) . . ? C14A C13A Fe2A 69.74(10) . . ? C12A C13A Fe2A 70.11(10) . . ? C14A C13A H13A 126.2 . . ? C12A C13A H13A 126.2 . . ? Fe2A C13A H13A 125.6 . . ? C13A C14A C15A 107.22(17) . . ? C13A C14A Fe2A 69.45(11) . . ? C15A C14A Fe2A 70.18(10) . . ? C13A C14A H14A 126.4 . . ? C15A C14A H14A 126.4 . . ? Fe2A C14A H14A 125.6 . . ? C14A C15A C11A 110.29(19) . . ? C14A C15A Fe2A 68.93(11) . . ? C11A C15A Fe2A 71.70(11) . . ? C14A C15A H15A 124.9 . . ? C11A C15A H15A 124.9 . . ? Fe2A C15A H15A 126.1 . . ? C2A C1A C5A 108.01(19) . . ? C2A C1A Fe2A 69.87(11) . . ? C5A C1A Fe2A 69.82(11) . . ? C2A C1A H1A 126.0 . . ? C5A C1A H1A 126.0 . . ? Fe2A C1A H1A 125.9 . . ? C3A C2A C1A 107.9(2) . . ? C3A C2A Fe2A 70.25(11) . . ? C1A C2A Fe2A 69.20(11) . . ? C3A C2A H2A 126.0 . . ? C1A C2A H2A 126.0 . . ? Fe2A C2A H2A 126.1 . . ? C4A C3A C2A 108.07(18) . . ? C4A C3A Fe2A 69.74(11) . . ? C2A C3A Fe2A 69.16(11) . . ? C4A C3A H3A 126.0 . . ? C2A C3A H3A 126.0 . . ? Fe2A C3A H3A 126.7 . . ? C5A C4A C3A 108.35(19) . . ? C5A C4A Fe2A 69.23(11) . . ? C3A C4A Fe2A 69.83(11) . . ? C5A C4A H4A 125.8 . . ? C3A C4A H4A 125.8 . . ? Fe2A C4A H4A 126.7 . . ? C4A C5A C1A 107.7(2) . . ? C4A C5A Fe2A 70.20(11) . . ? C1A C5A Fe2A 69.13(11) . . ? C4A C5A H5A 126.2 . . ? C1A C5A H5A 126.2 . . ? Fe2A C5A H5A 126.1 . . ? O56 Li1 O64 85.75(14) . . ? O56 Li1 O52 106.00(15) . . ? O64 Li1 O52 142.73(18) . . ? O56 Li1 O62 81.70(12) . . ? O64 Li1 O62 72.84(12) . . ? O52 Li1 O62 142.9(2) . . ? O56 Li1 O68 142.45(18) . . ? O64 Li1 O68 109.99(15) . . ? O52 Li1 O68 82.29(13) . . ? O62 Li1 O68 71.59(12) . . ? O56 Li1 O58 71.85(12) . . ? O64 Li1 O58 78.91(13) . . ? O52 Li1 O58 71.89(11) . . ? O62 Li1 O58 142.43(18) . . ? O68 Li1 O58 143.07(16) . . ? O56 Li1 O66 146.5(2) . . ? O64 Li1 O66 70.87(12) . . ? O52 Li1 O66 81.58(12) . . ? O62 Li1 O66 112.23(15) . . ? O68 Li1 O66 70.12(11) . . ? O58 Li1 O66 80.16(12) . . ? O56 Li1 O54 70.46(11) . . ? O64 Li1 O54 145.72(17) . . ? O52 Li1 O54 69.79(12) . . ? O62 Li1 O54 79.42(12) . . ? O68 Li1 O54 78.90(13) . . ? O58 Li1 O54 114.47(14) . . ? O66 Li1 O54 140.19(17) . . ? O58 C51 C52 107.06(17) . . ? O58 C51 H51A 110.3 . . ? C52 C51 H51A 110.3 . . ? O58 C51 H51B 110.3 . . ? C52 C51 H51B 110.3 . . ? H51A C51 H51B 108.6 . . ? O52 C52 C51 111.30(17) . . ? O52 C52 H52A 109.4 . . ? C51 C52 H52A 109.4 . . ? O52 C52 H52B 109.4 . . ? C51 C52 H52B 109.4 . . ? H52A C52 H52B 108.0 . . ? C52 O52 C53 113.21(15) . . ? C52 O52 Li1 110.26(16) . . ? C53 O52 Li1 118.82(15) . . ? O52 C53 C54 107.18(16) . . ? O52 C53 H53A 110.3 . . ? C54 C53 H53A 110.3 . . ? O52 C53 H53B 110.3 . . ? C54 C53 H53B 110.3 . . ? H53A C53 H53B 108.5 . . ? O54 C54 C53 111.85(18) . . ? O54 C54 H54A 109.2 . . ? C53 C54 H54A 109.2 . . ? O54 C54 H54B 109.2 . . ? C53 C54 H54B 109.2 . . ? H54A C54 H54B 107.9 . . ? C54 O54 C55 114.19(15) . . ? C54 O54 Li1 106.84(14) . . ? C55 O54 Li1 108.92(15) . . ? O54 C55 C56 107.32(15) . . ? O54 C55 H55A 110.3 . . ? C56 C55 H55A 110.3 . . ? O54 C55 H55B 110.3 . . ? C56 C55 H55B 110.3 . . ? H55A C55 H55B 108.5 . . ? O56 C56 C55 111.06(16) . . ? O56 C56 H56A 109.4 . . ? C55 C56 H56A 109.4 . . ? O56 C56 H56B 109.4 . . ? C55 C56 H56B 109.4 . . ? H56A C56 H56B 108.0 . . ? C57 O56 C56 113.44(14) . . ? C57 O56 Li1 118.90(15) . . ? C56 O56 Li1 113.95(16) . . ? O56 C57 C58 107.14(16) . . ? O56 C57 H57A 110.3 . . ? C58 C57 H57A 110.3 . . ? O56 C57 H57B 110.3 . . ? C58 C57 H57B 110.3 . . ? H57A C57 H57B 108.5 . . ? O58 C58 C57 111.6(2) . . ? O58 C58 H58A 109.3 . . ? C57 C58 H58A 109.3 . . ? O58 C58 H58B 109.3 . . ? C57 C58 H58B 109.3 . . ? H58A C58 H58B 108.0 . . ? C51 O58 C58 114.47(17) . . ? C51 O58 Li1 110.92(16) . . ? C58 O58 Li1 106.78(15) . . ? O68 C61 C62 111.59(18) . . ? O68 C61 H61A 109.3 . . ? C62 C61 H61A 109.3 . . ? O68 C61 H61B 109.3 . . ? C62 C61 H61B 109.3 . . ? H61A C61 H61B 108.0 . . ? O62 C62 C61 107.47(16) . . ? O62 C62 H62A 110.2 . . ? C61 C62 H62A 110.2 . . ? O62 C62 H62B 110.2 . . ? C61 C62 H62B 110.2 . . ? H62A C62 H62B 108.5 . . ? C63 O62 C62 113.75(15) . . ? C63 O62 Li1 108.37(15) . . ? C62 O62 Li1 114.97(15) . . ? O62 C63 C64 111.31(17) . . ? O62 C63 H63A 109.4 . . ? C64 C63 H63A 109.4 . . ? O62 C63 H63B 109.4 . . ? C64 C63 H63B 109.4 . . ? H63A C63 H63B 108.0 . . ? O64 C64 C63 106.45(16) . . ? O64 C64 H64A 110.4 . . ? C63 C64 H64A 110.4 . . ? O64 C64 H64B 110.4 . . ? C63 C64 H64B 110.4 . . ? H64A C64 H64B 108.6 . . ? C64 O64 C65 113.16(14) . . ? C64 O64 Li1 116.62(15) . . ? C65 O64 Li1 113.09(15) . . ? O64 C65 C66 110.31(18) . . ? O64 C65 H65A 109.6 . . ? C66 C65 H65A 109.6 . . ? O64 C65 H65B 109.6 . . ? C66 C65 H65B 109.6 . . ? H65A C65 H65B 108.1 . . ? O66 C66 C65 106.43(16) . . ? O66 C66 H66A 110.4 . . ? C65 C66 H66A 110.4 . . ? O66 C66 H66B 110.4 . . ? C65 C66 H66B 110.4 . . ? H66A C66 H66B 108.6 . . ? C67 O66 C66 114.12(16) . . ? C67 O66 Li1 109.39(15) . . ? C66 O66 Li1 111.65(15) . . ? O66 C67 C68 111.49(17) . . ? O66 C67 H67A 109.3 . . ? C68 C67 H67A 109.3 . . ? O66 C67 H67B 109.3 . . ? C68 C67 H67B 109.3 . . ? H67A C67 H67B 108.0 . . ? O68 C68 C67 106.74(16) . . ? O68 C68 H68A 110.4 . . ? C67 C68 H68A 110.4 . . ? O68 C68 H68B 110.4 . . ? C67 C68 H68B 110.4 . . ? H68A C68 H68B 108.6 . . ? C61 O68 C68 113.25(15) . . ? C61 O68 Li1 108.42(14) . . ? C68 O68 Li1 114.14(15) . . ? O76 Li2 O86 144.28(19) . . ? O76 Li2 O72 111.52(15) . . ? O86 Li2 O72 80.20(14) . . ? O76 Li2 O82 81.58(14) . . ? O86 Li2 O82 109.80(15) . . ? O72 Li2 O82 142.98(18) . . ? O76 Li2 O74 72.36(12) . . ? O86 Li2 O74 141.7(2) . . ? O72 Li2 O74 72.18(12) . . ? O82 Li2 O74 79.98(13) . . ? O76 Li2 O88 80.27(14) . . ? O86 Li2 O88 71.92(12) . . ? O72 Li2 O88 142.17(18) . . ? O82 Li2 O88 72.38(12) . . ? O74 Li2 O88 143.5(2) . . ? O76 Li2 O78 72.32(12) . . ? O86 Li2 O78 80.75(13) . . ? O72 Li2 O78 71.19(12) . . ? O82 Li2 O78 144.26(19) . . ? O74 Li2 O78 113.41(15) . . ? O88 Li2 O78 79.37(13) . . ? O76 Li2 O84 142.09(18) . . ? O86 Li2 O84 71.46(12) . . ? O72 Li2 O84 80.37(13) . . ? O82 Li2 O84 70.22(12) . . ? O74 Li2 O84 78.06(12) . . ? O88 Li2 O84 112.99(15) . . ? O78 Li2 O84 143.09(19) . . ? O78 C71 C72 111.92(18) . . ? O78 C71 H71A 109.2 . . ? C72 C71 H71A 109.2 . . ? O78 C71 H71B 109.2 . . ? C72 C71 H71B 109.2 . . ? H71A C71 H71B 107.9 . . ? O72 C72 C71 106.57(16) . . ? O72 C72 H72A 110.4 . . ? C71 C72 H72A 110.4 . . ? O72 C72 H72B 110.4 . . ? C71 C72 H72B 110.4 . . ? H72A C72 H72B 108.6 . . ? C72 O72 C73 113.58(15) . . ? C72 O72 Li2 116.03(16) . . ? C73 O72 Li2 109.88(15) . . ? O72 C73 C74 110.82(17) . . ? O72 C73 H73A 109.5 . . ? C74 C73 H73A 109.5 . . ? O72 C73 H73B 109.5 . . ? C74 C73 H73B 109.5 . . ? H73A C73 H73B 108.1 . . ? O74 C74 C73 106.70(16) . . ? O74 C74 H74A 110.4 . . ? C73 C74 H74A 110.4 . . ? O74 C74 H74B 110.4 . . ? C73 C74 H74B 110.4 . . ? H74A C74 H74B 108.6 . . ? C75 O74 C74 113.31(16) . . ? C75 O74 Li2 108.70(15) . . ? C74 O74 Li2 112.92(15) . . ? O74 C75 C76 110.94(17) . . ? O74 C75 H75A 109.5 . . ? C76 C75 H75A 109.5 . . ? O74 C75 H75B 109.5 . . ? C76 C75 H75B 109.5 . . ? H75A C75 H75B 108.0 . . ? O76 C76 C75 106.79(16) . . ? O76 C76 H76A 110.4 . . ? C75 C76 H76A 110.4 . . ? O76 C76 H76B 110.4 . . ? C75 C76 H76B 110.4 . . ? H76A C76 H76B 108.6 . . ? C77 O76 C76 113.36(15) . . ? C77 O76 Li2 111.49(15) . . ? C76 O76 Li2 116.74(15) . . ? O76 C77 C78 110.72(17) . . ? O76 C77 H77A 109.5 . . ? C78 C77 H77A 109.5 . . ? O76 C77 H77B 109.5 . . ? C78 C77 H77B 109.5 . . ? H77A C77 H77B 108.1 . . ? O78 C78 C77 106.09(16) . . ? O78 C78 H78A 110.5 . . ? C77 C78 H78A 110.5 . . ? O78 C78 H78B 110.5 . . ? C77 C78 H78B 110.5 . . ? H78A C78 H78B 108.7 . . ? C71 O78 C78 114.78(16) . . ? C71 O78 Li2 109.68(16) . . ? C78 O78 Li2 112.17(15) . . ? O88 C81 C82 106.96(18) . . ? O88 C81 H81A 110.3 . . ? C82 C81 H81A 110.3 . . ? O88 C81 H81B 110.3 . . ? C82 C81 H81B 110.3 . . ? H81A C81 H81B 108.6 . . ? O82 C82 C81 111.5(2) . . ? O82 C82 H82A 109.3 . . ? C81 C82 H82A 109.3 . . ? O82 C82 H82B 109.3 . . ? C81 C82 H82B 109.3 . . ? H82A C82 H82B 108.0 . . ? C83 O82 C82 113.18(17) . . ? C83 O82 Li2 117.40(17) . . ? C82 O82 Li2 108.70(16) . . ? O82 C83 C84 107.57(18) . . ? O82 C83 H83A 110.2 . . ? C84 C83 H83A 110.2 . . ? O82 C83 H83B 110.2 . . ? C84 C83 H83B 110.2 . . ? H83A C83 H83B 108.5 . . ? O84 C84 C83 112.19(18) . . ? O84 C84 H84A 109.2 . . ? C83 C84 H84A 109.2 . . ? O84 C84 H84B 109.2 . . ? C83 C84 H84B 109.2 . . ? H84A C84 H84B 107.9 . . ? C85 O84 C84 114.29(16) . . ? C85 O84 Li2 111.06(15) . . ? C84 O84 Li2 107.88(16) . . ? O84 C85 C86 106.23(17) . . ? O84 C85 H85A 110.5 . . ? C86 C85 H85A 110.5 . . ? O84 C85 H85B 110.5 . . ? C86 C85 H85B 110.5 . . ? H85A C85 H85B 108.7 . . ? O86 C86 C85 111.3(2) . . ? O86 C86 H86A 109.4 . . ? C85 C86 H86A 109.4 . . ? O86 C86 H86B 109.4 . . ? C85 C86 H86B 109.4 . . ? H86A C86 H86B 108.0 . . ? C87 O86 C86 113.63(17) . . ? C87 O86 Li2 118.07(17) . . ? C86 O86 Li2 111.33(16) . . ? O86 C87 C88 106.19(18) . . ? O86 C87 H87A 110.5 . . ? C88 C87 H87A 110.5 . . ? O86 C87 H87B 110.5 . . ? C88 C87 H87B 110.5 . . ? H87A C87 H87B 108.7 . . ? O88 C88 C87 112.13(18) . . ? O88 C88 H88A 109.2 . . ? C87 C88 H88A 109.2 . . ? O88 C88 H88B 109.2 . . ? C87 C88 H88B 109.2 . . ? H88A C88 H88B 107.9 . . ? C81 O88 C88 113.64(17) . . ? C81 O88 Li2 113.10(16) . . ? C88 O88 Li2 107.37(17) . . ? Cl12 C1L Cl11 110.85(12) . . ? Cl12 C1L H1L1 109.5 . . ? Cl11 C1L H1L1 109.5 . . ? Cl12 C1L H1L2 109.5 . . ? Cl11 C1L H1L2 109.5 . . ? H1L1 C1L H1L2 108.1 . . ? Cl21 C2L Cl22 111.10(13) . . ? Cl21 C2L H2L1 109.4 . . ? Cl22 C2L H2L1 109.4 . . ? Cl21 C2L H2L2 109.4 . . ? Cl22 C2L H2L2 109.4 . . ? H2L1 C2L H2L2 108.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1' B1 C21 C25 -27.9(2) . . . . ? C11 B1 C21 C25 91.0(2) . . . . ? C1" B1 C21 C25 -150.68(18) . . . . ? C1' B1 C21 C22 152.95(17) . . . . ? C11 B1 C21 C22 -88.1(2) . . . . ? C1" B1 C21 C22 30.2(3) . . . . ? C1' B1 C21 Fe1 61.7(2) . . . . ? C11 B1 C21 Fe1 -179.35(14) . . . . ? C1" B1 C21 Fe1 -61.1(2) . . . . ? C31 Fe1 C21 C25 121.77(12) . . . . ? C24 Fe1 C21 C25 -37.15(12) . . . . ? C35 Fe1 C21 C25 80.66(13) . . . . ? C23 Fe1 C21 C25 -80.87(12) . . . . ? C32 Fe1 C21 C25 162.97(12) . . . . ? C22 Fe1 C21 C25 -117.59(15) . . . . ? C34 Fe1 C21 C25 53.0(2) . . . . ? C33 Fe1 C21 C25 -171.47(19) . . . . ? C31 Fe1 C21 C22 -120.63(12) . . . . ? C24 Fe1 C21 C22 80.44(12) . . . . ? C35 Fe1 C21 C22 -161.74(11) . . . . ? C25 Fe1 C21 C22 117.59(15) . . . . ? C23 Fe1 C21 C22 36.72(11) . . . . ? C32 Fe1 C21 C22 -79.43(13) . . . . ? C34 Fe1 C21 C22 170.62(17) . . . . ? C33 Fe1 C21 C22 -53.9(2) . . . . ? C31 Fe1 C21 B1 1.49(19) . . . . ? C24 Fe1 C21 B1 -157.4(2) . . . . ? C35 Fe1 C21 B1 -39.6(2) . . . . ? C25 Fe1 C21 B1 -120.3(2) . . . . ? C23 Fe1 C21 B1 158.84(19) . . . . ? C32 Fe1 C21 B1 42.7(2) . . . . ? C22 Fe1 C21 B1 122.1(2) . . . . ? C34 Fe1 C21 B1 -67.3(3) . . . . ? C33 Fe1 C21 B1 68.2(3) . . . . ? C25 C21 C22 C23 -0.77(19) . . . . ? B1 C21 C22 C23 178.54(16) . . . . ? Fe1 C21 C22 C23 -58.61(13) . . . . ? C25 C21 C22 Fe1 57.84(11) . . . . ? B1 C21 C22 Fe1 -122.85(18) . . . . ? C31 Fe1 C22 C23 -163.22(12) . . . . ? C24 Fe1 C22 C23 37.96(12) . . . . ? C35 Fe1 C22 C23 162.68(19) . . . . ? C25 Fe1 C22 C23 82.57(13) . . . . ? C32 Fe1 C22 C23 -120.12(12) . . . . ? C34 Fe1 C22 C23 -46.8(3) . . . . ? C33 Fe1 C22 C23 -79.06(14) . . . . ? C21 Fe1 C22 C23 121.07(16) . . . . ? C31 Fe1 C22 C21 75.72(13) . . . . ? C24 Fe1 C22 C21 -83.11(12) . . . . ? C35 Fe1 C22 C21 41.6(2) . . . . ? C25 Fe1 C22 C21 -38.50(10) . . . . ? C23 Fe1 C22 C21 -121.07(16) . . . . ? C32 Fe1 C22 C21 118.81(11) . . . . ? C34 Fe1 C22 C21 -167.9(2) . . . . ? C33 Fe1 C22 C21 159.87(10) . . . . ? C21 C22 C23 C24 0.7(2) . . . . ? Fe1 C22 C23 C24 -59.19(12) . . . . ? C21 C22 C23 Fe1 59.88(13) . . . . ? C31 Fe1 C23 C24 159.33(19) . . . . ? C35 Fe1 C23 C24 -38.8(3) . . . . ? C25 Fe1 C23 C24 38.64(11) . . . . ? C32 Fe1 C23 C24 -162.75(11) . . . . ? C22 Fe1 C23 C24 118.85(16) . . . . ? C34 Fe1 C23 C24 -77.16(14) . . . . ? C33 Fe1 C23 C24 -119.46(12) . . . . ? C21 Fe1 C23 C24 82.21(12) . . . . ? C31 Fe1 C23 C22 40.5(3) . . . . ? C24 Fe1 C23 C22 -118.85(16) . . . . ? C35 Fe1 C23 C22 -157.7(2) . . . . ? C25 Fe1 C23 C22 -80.21(12) . . . . ? C32 Fe1 C23 C22 78.39(14) . . . . ? C34 Fe1 C23 C22 163.98(12) . . . . ? C33 Fe1 C23 C22 121.69(12) . . . . ? C21 Fe1 C23 C22 -36.64(12) . . . . ? C22 C23 C24 C25 -0.3(2) . . . . ? Fe1 C23 C24 C25 -60.01(12) . . . . ? C22 C23 C24 Fe1 59.69(12) . . . . ? C31 Fe1 C24 C23 -157.9(2) . . . . ? C35 Fe1 C24 C23 165.99(11) . . . . ? C25 Fe1 C24 C23 -118.15(16) . . . . ? C32 Fe1 C24 C23 44.0(3) . . . . ? C22 Fe1 C24 C23 -37.92(11) . . . . ? C34 Fe1 C24 C23 123.20(12) . . . . ? C33 Fe1 C24 C23 80.96(14) . . . . ? C21 Fe1 C24 C23 -81.61(12) . . . . ? C31 Fe1 C24 C25 -39.7(3) . . . . ? C35 Fe1 C24 C25 -75.86(14) . . . . ? C23 Fe1 C24 C25 118.15(16) . . . . ? C32 Fe1 C24 C25 162.1(2) . . . . ? C22 Fe1 C24 C25 80.22(12) . . . . ? C34 Fe1 C24 C25 -118.66(12) . . . . ? C33 Fe1 C24 C25 -160.90(12) . . . . ? C21 Fe1 C24 C25 36.54(12) . . . . ? C23 C24 C25 C21 -0.2(2) . . . . ? Fe1 C24 C25 C21 -60.41(13) . . . . ? C23 C24 C25 Fe1 60.24(12) . . . . ? C22 C21 C25 C24 0.57(19) . . . . ? B1 C21 C25 C24 -178.75(16) . . . . ? Fe1 C21 C25 C24 58.69(12) . . . . ? C22 C21 C25 Fe1 -58.12(12) . . . . ? B1 C21 C25 Fe1 122.56(17) . . . . ? C31 Fe1 C25 C24 164.43(12) . . . . ? C35 Fe1 C25 C24 122.66(12) . . . . ? C23 Fe1 C25 C24 -38.23(12) . . . . ? C32 Fe1 C25 C24 -162.8(2) . . . . ? C22 Fe1 C25 C24 -82.29(13) . . . . ? C34 Fe1 C25 C24 81.27(14) . . . . ? C33 Fe1 C25 C24 50.6(3) . . . . ? C21 Fe1 C25 C24 -120.91(17) . . . . ? C31 Fe1 C25 C21 -74.66(14) . . . . ? C24 Fe1 C25 C21 120.91(17) . . . . ? C35 Fe1 C25 C21 -116.43(12) . . . . ? C23 Fe1 C25 C21 82.68(12) . . . . ? C32 Fe1 C25 C21 -41.9(3) . . . . ? C22 Fe1 C25 C21 38.62(11) . . . . ? C34 Fe1 C25 C21 -157.82(11) . . . . ? C33 Fe1 C25 C21 171.6(2) . . . . ? C24 Fe1 C31 C35 -48.8(3) . . . . ? C25 Fe1 C31 C35 -78.38(14) . . . . ? C23 Fe1 C31 C35 171.17(19) . . . . ? C32 Fe1 C31 C35 119.46(17) . . . . ? C22 Fe1 C31 C35 -159.33(11) . . . . ? C34 Fe1 C31 C35 37.89(11) . . . . ? C33 Fe1 C31 C35 81.41(12) . . . . ? C21 Fe1 C31 C35 -118.67(12) . . . . ? C24 Fe1 C31 C32 -168.3(2) . . . . ? C35 Fe1 C31 C32 -119.46(17) . . . . ? C25 Fe1 C31 C32 162.16(12) . . . . ? C23 Fe1 C31 C32 51.7(3) . . . . ? C22 Fe1 C31 C32 81.21(14) . . . . ? C34 Fe1 C31 C32 -81.57(13) . . . . ? C33 Fe1 C31 C32 -38.05(12) . . . . ? C21 Fe1 C31 C32 121.87(13) . . . . ? C35 C31 C32 C33 0.4(2) . . . . ? Fe1 C31 C32 C33 59.95(12) . . . . ? C35 C31 C32 Fe1 -59.51(13) . . . . ? C31 Fe1 C32 C33 -118.26(18) . . . . ? C24 Fe1 C32 C33 50.1(3) . . . . ? C35 Fe1 C32 C33 -80.80(13) . . . . ? C25 Fe1 C32 C33 -162.7(2) . . . . ? C23 Fe1 C32 C33 82.60(14) . . . . ? C22 Fe1 C32 C33 124.60(12) . . . . ? C34 Fe1 C32 C33 -36.95(12) . . . . ? C21 Fe1 C32 C33 166.68(11) . . . . ? C24 Fe1 C32 C31 168.3(2) . . . . ? C35 Fe1 C32 C31 37.46(12) . . . . ? C25 Fe1 C32 C31 -44.5(3) . . . . ? C23 Fe1 C32 C31 -159.14(12) . . . . ? C22 Fe1 C32 C31 -117.14(12) . . . . ? C34 Fe1 C32 C31 81.30(13) . . . . ? C33 Fe1 C32 C31 118.26(18) . . . . ? C21 Fe1 C32 C31 -75.06(14) . . . . ? C31 C32 C33 C34 -0.3(2) . . . . ? Fe1 C32 C33 C34 58.77(13) . . . . ? C31 C32 C33 Fe1 -59.11(12) . . . . ? C31 Fe1 C33 C34 -81.53(12) . . . . ? C24 Fe1 C33 C34 79.22(14) . . . . ? C35 Fe1 C33 C34 -37.59(11) . . . . ? C25 Fe1 C33 C34 41.4(3) . . . . ? C23 Fe1 C33 C34 122.44(12) . . . . ? C32 Fe1 C33 C34 -120.22(17) . . . . ? C22 Fe1 C33 C34 165.31(11) . . . . ? C21 Fe1 C33 C34 -154.55(19) . . . . ? C31 Fe1 C33 C32 38.69(13) . . . . ? C24 Fe1 C33 C32 -160.57(13) . . . . ? C35 Fe1 C33 C32 82.63(13) . . . . ? C25 Fe1 C33 C32 161.6(2) . . . . ? C23 Fe1 C33 C32 -117.34(13) . . . . ? C22 Fe1 C33 C32 -74.47(14) . . . . ? C34 Fe1 C33 C32 120.22(17) . . . . ? C21 Fe1 C33 C32 -34.3(3) . . . . ? C32 C33 C34 C35 0.1(2) . . . . ? Fe1 C33 C34 C35 58.64(12) . . . . ? C32 C33 C34 Fe1 -58.53(12) . . . . ? C31 Fe1 C34 C33 81.78(12) . . . . ? C24 Fe1 C34 C33 -120.45(12) . . . . ? C35 Fe1 C34 C33 119.66(16) . . . . ? C25 Fe1 C34 C33 -163.95(11) . . . . ? C23 Fe1 C34 C33 -78.15(14) . . . . ? C32 Fe1 C34 C33 37.20(11) . . . . ? C22 Fe1 C34 C33 -42.3(3) . . . . ? C21 Fe1 C34 C33 157.89(16) . . . . ? C31 Fe1 C34 C35 -37.88(12) . . . . ? C24 Fe1 C34 C35 119.89(12) . . . . ? C25 Fe1 C34 C35 76.39(13) . . . . ? C23 Fe1 C34 C35 162.18(12) . . . . ? C32 Fe1 C34 C35 -82.46(13) . . . . ? C22 Fe1 C34 C35 -162.0(2) . . . . ? C33 Fe1 C34 C35 -119.66(16) . . . . ? C21 Fe1 C34 C35 38.2(2) . . . . ? C32 C31 C35 C34 -0.4(2) . . . . ? Fe1 C31 C35 C34 -59.93(12) . . . . ? C32 C31 C35 Fe1 59.54(13) . . . . ? C33 C34 C35 C31 0.2(2) . . . . ? Fe1 C34 C35 C31 59.39(13) . . . . ? C33 C34 C35 Fe1 -59.22(12) . . . . ? C24 Fe1 C35 C31 161.09(12) . . . . ? C25 Fe1 C35 C31 119.34(12) . . . . ? C23 Fe1 C35 C31 -169.5(2) . . . . ? C32 Fe1 C35 C31 -37.99(12) . . . . ? C22 Fe1 C35 C31 47.7(2) . . . . ? C34 Fe1 C35 C31 -118.95(17) . . . . ? C33 Fe1 C35 C31 -81.72(13) . . . . ? C21 Fe1 C35 C31 77.43(13) . . . . ? C31 Fe1 C35 C34 118.95(17) . . . . ? C24 Fe1 C35 C34 -79.95(13) . . . . ? C25 Fe1 C35 C34 -121.70(12) . . . . ? C23 Fe1 C35 C34 -50.5(3) . . . . ? C32 Fe1 C35 C34 80.97(12) . . . . ? C22 Fe1 C35 C34 166.61(18) . . . . ? C33 Fe1 C35 C34 37.23(11) . . . . ? C21 Fe1 C35 C34 -163.61(11) . . . . ? C1' B1 C11 C12 -162.26(17) . . . . ? C21 B1 C11 C12 79.2(2) . . . . ? C1" B1 C11 C12 -40.1(2) . . . . ? C1' B1 C11 C15 21.6(2) . . . . ? C21 B1 C11 C15 -96.9(2) . . . . ? C1" B1 C11 C15 143.80(18) . . . . ? C1' B1 C11 Fe2 -71.0(2) . . . . ? C21 B1 C11 Fe2 170.49(14) . . . . ? C1" B1 C11 Fe2 51.2(2) . . . . ? C13 Fe2 C11 C12 -36.68(12) . . . . ? C1 Fe2 C11 C12 128.07(13) . . . . ? C2 Fe2 C11 C12 85.60(14) . . . . ? C14 Fe2 C11 C12 -80.52(13) . . . . ? C5 Fe2 C11 C12 167.77(12) . . . . ? C3 Fe2 C11 C12 53.5(2) . . . . ? C4 Fe2 C11 C12 -167.2(3) . . . . ? C15 Fe2 C11 C12 -117.06(16) . . . . ? C13 Fe2 C11 C15 80.38(12) . . . . ? C1 Fe2 C11 C15 -114.86(12) . . . . ? C2 Fe2 C11 C15 -157.34(12) . . . . ? C14 Fe2 C11 C15 36.54(12) . . . . ? C12 Fe2 C11 C15 117.06(16) . . . . ? C5 Fe2 C11 C15 -75.17(14) . . . . ? C3 Fe2 C11 C15 170.60(17) . . . . ? C4 Fe2 C11 C15 -50.2(4) . . . . ? C13 Fe2 C11 B1 -157.5(2) . . . . ? C1 Fe2 C11 B1 7.3(2) . . . . ? C2 Fe2 C11 B1 -35.2(2) . . . . ? C14 Fe2 C11 B1 158.7(2) . . . . ? C12 Fe2 C11 B1 -120.8(2) . . . . ? C5 Fe2 C11 B1 47.0(2) . . . . ? C3 Fe2 C11 B1 -67.3(3) . . . . ? C4 Fe2 C11 B1 72.0(4) . . . . ? C15 Fe2 C11 B1 122.1(2) . . . . ? C15 C11 C12 C13 0.0(2) . . . . ? B1 C11 C12 C13 -176.89(17) . . . . ? Fe2 C11 C12 C13 58.40(13) . . . . ? C15 C11 C12 Fe2 -58.42(12) . . . . ? B1 C11 C12 Fe2 124.71(17) . . . . ? C1 Fe2 C12 C13 168.19(13) . . . . ? C2 Fe2 C12 C13 127.41(14) . . . . ? C14 Fe2 C12 C13 -38.62(13) . . . . ? C5 Fe2 C12 C13 -160.9(3) . . . . ? C3 Fe2 C12 C13 84.65(15) . . . . ? C4 Fe2 C12 C13 51.4(2) . . . . ? C15 Fe2 C12 C13 -82.65(13) . . . . ? C11 Fe2 C12 C13 -121.56(18) . . . . ? C13 Fe2 C12 C11 121.56(18) . . . . ? C1 Fe2 C12 C11 -70.26(15) . . . . ? C2 Fe2 C12 C11 -111.03(13) . . . . ? C14 Fe2 C12 C11 82.94(13) . . . . ? C5 Fe2 C12 C11 -39.3(4) . . . . ? C3 Fe2 C12 C11 -153.80(12) . . . . ? C4 Fe2 C12 C11 173.00(17) . . . . ? C15 Fe2 C12 C11 38.91(11) . . . . ? C11 C12 C13 C14 0.2(2) . . . . ? Fe2 C12 C13 C14 60.31(14) . . . . ? C11 C12 C13 Fe2 -60.12(13) . . . . ? C1 Fe2 C13 C14 -156.7(3) . . . . ? C2 Fe2 C13 C14 170.11(12) . . . . ? C12 Fe2 C13 C14 -117.66(18) . . . . ? C5 Fe2 C13 C14 51.1(2) . . . . ? C3 Fe2 C13 C14 128.89(13) . . . . ? C4 Fe2 C13 C14 86.04(14) . . . . ? C15 Fe2 C13 C14 -37.86(12) . . . . ? C11 Fe2 C13 C14 -81.50(13) . . . . ? C1 Fe2 C13 C12 -39.0(4) . . . . ? C2 Fe2 C13 C12 -72.23(16) . . . . ? C14 Fe2 C13 C12 117.66(18) . . . . ? C5 Fe2 C13 C12 168.79(19) . . . . ? C3 Fe2 C13 C12 -113.45(14) . . . . ? C4 Fe2 C13 C12 -156.30(13) . . . . ? C15 Fe2 C13 C12 79.80(13) . . . . ? C11 Fe2 C13 C12 36.16(12) . . . . ? C12 C13 C14 C15 -0.3(2) . . . . ? Fe2 C13 C14 C15 60.08(13) . . . . ? C12 C13 C14 Fe2 -60.35(13) . . . . ? C13 Fe2 C14 C15 -118.78(17) . . . . ? C1 Fe2 C14 C15 48.3(2) . . . . ? C2 Fe2 C14 C15 -153.4(3) . . . . ? C12 Fe2 C14 C15 -80.03(13) . . . . ? C5 Fe2 C14 C15 84.93(14) . . . . ? C3 Fe2 C14 C15 169.76(13) . . . . ? C4 Fe2 C14 C15 128.30(13) . . . . ? C11 Fe2 C14 C15 -36.52(12) . . . . ? C1 Fe2 C14 C13 167.05(17) . . . . ? C2 Fe2 C14 C13 -34.7(4) . . . . ? C12 Fe2 C14 C13 38.75(12) . . . . ? C5 Fe2 C14 C13 -156.29(12) . . . . ? C3 Fe2 C14 C13 -71.45(16) . . . . ? C4 Fe2 C14 C13 -112.92(13) . . . . ? C15 Fe2 C14 C13 118.78(18) . . . . ? C11 Fe2 C14 C13 82.26(13) . . . . ? C13 C14 C15 C11 0.3(2) . . . . ? Fe2 C14 C15 C11 59.71(13) . . . . ? C13 C14 C15 Fe2 -59.45(14) . . . . ? C12 C11 C15 C14 -0.1(2) . . . . ? B1 C11 C15 C14 176.68(17) . . . . ? Fe2 C11 C15 C14 -58.30(13) . . . . ? C12 C11 C15 Fe2 58.15(12) . . . . ? B1 C11 C15 Fe2 -125.02(17) . . . . ? C13 Fe2 C15 C14 38.10(13) . . . . ? C1 Fe2 C15 C14 -156.97(13) . . . . ? C2 Fe2 C15 C14 167.07(18) . . . . ? C12 Fe2 C15 C14 82.54(14) . . . . ? C5 Fe2 C15 C14 -113.52(14) . . . . ? C3 Fe2 C15 C14 -38.2(4) . . . . ? C4 Fe2 C15 C14 -72.92(16) . . . . ? C11 Fe2 C15 C14 121.28(17) . . . . ? C13 Fe2 C15 C11 -83.18(12) . . . . ? C1 Fe2 C15 C11 81.75(13) . . . . ? C2 Fe2 C15 C11 45.8(2) . . . . ? C14 Fe2 C15 C11 -121.28(17) . . . . ? C12 Fe2 C15 C11 -38.74(11) . . . . ? C5 Fe2 C15 C11 125.20(12) . . . . ? C3 Fe2 C15 C11 -159.5(4) . . . . ? C4 Fe2 C15 C11 165.80(12) . . . . ? C13 Fe2 C1 C2 -42.0(4) . . . . ? C14 Fe2 C1 C2 172.16(17) . . . . ? C12 Fe2 C1 C2 -72.89(16) . . . . ? C5 Fe2 C1 C2 119.27(18) . . . . ? C3 Fe2 C1 C2 37.82(13) . . . . ? C4 Fe2 C1 C2 81.62(14) . . . . ? C15 Fe2 C1 C2 -154.37(12) . . . . ? C11 Fe2 C1 C2 -112.30(13) . . . . ? C13 Fe2 C1 C5 -161.2(3) . . . . ? C2 Fe2 C1 C5 -119.27(18) . . . . ? C14 Fe2 C1 C5 52.9(2) . . . . ? C12 Fe2 C1 C5 167.84(13) . . . . ? C3 Fe2 C1 C5 -81.45(14) . . . . ? C4 Fe2 C1 C5 -37.65(13) . . . . ? C15 Fe2 C1 C5 86.36(14) . . . . ? C11 Fe2 C1 C5 128.43(13) . . . . ? C5 C1 C2 C3 0.1(2) . . . . ? Fe2 C1 C2 C3 -59.74(14) . . . . ? C5 C1 C2 Fe2 59.87(13) . . . . ? C13 Fe2 C2 C1 167.33(12) . . . . ? C14 Fe2 C2 C1 -164.8(3) . . . . ? C12 Fe2 C2 C1 126.46(13) . . . . ? C5 Fe2 C2 C1 -37.70(12) . . . . ? C3 Fe2 C2 C1 -119.13(19) . . . . ? C4 Fe2 C2 C1 -81.39(14) . . . . ? C15 Fe2 C2 C1 52.4(2) . . . . ? C11 Fe2 C2 C1 83.88(14) . . . . ? C13 Fe2 C2 C3 -73.54(16) . . . . ? C1 Fe2 C2 C3 119.13(19) . . . . ? C14 Fe2 C2 C3 -45.7(4) . . . . ? C12 Fe2 C2 C3 -114.41(13) . . . . ? C5 Fe2 C2 C3 81.43(14) . . . . ? C4 Fe2 C2 C3 37.73(13) . . . . ? C15 Fe2 C2 C3 171.57(17) . . . . ? C11 Fe2 C2 C3 -156.99(13) . . . . ? C1 C2 C3 C4 0.0(2) . . . . ? Fe2 C2 C3 C4 -59.40(14) . . . . ? C1 C2 C3 Fe2 59.35(14) . . . . ? C13 Fe2 C3 C4 -114.45(14) . . . . ? C1 Fe2 C3 C4 81.25(14) . . . . ? C2 Fe2 C3 C4 119.03(19) . . . . ? C14 Fe2 C3 C4 -73.72(17) . . . . ? C12 Fe2 C3 C4 -157.86(12) . . . . ? C5 Fe2 C3 C4 37.32(13) . . . . ? C15 Fe2 C3 C4 -42.7(4) . . . . ? C11 Fe2 C3 C4 165.62(15) . . . . ? C13 Fe2 C3 C2 126.52(14) . . . . ? C1 Fe2 C3 C2 -37.78(13) . . . . ? C14 Fe2 C3 C2 167.26(14) . . . . ? C12 Fe2 C3 C2 83.11(15) . . . . ? C5 Fe2 C3 C2 -81.71(14) . . . . ? C4 Fe2 C3 C2 -119.03(19) . . . . ? C15 Fe2 C3 C2 -161.7(4) . . . . ? C11 Fe2 C3 C2 46.6(2) . . . . ? C2 C3 C4 C5 -0.1(2) . . . . ? Fe2 C3 C4 C5 -59.04(14) . . . . ? C2 C3 C4 Fe2 58.99(14) . . . . ? C13 Fe2 C4 C5 -156.63(14) . . . . ? C1 Fe2 C4 C5 37.85(14) . . . . ? C2 Fe2 C4 C5 81.85(14) . . . . ? C14 Fe2 C4 C5 -112.83(14) . . . . ? C12 Fe2 C4 C5 167.27(18) . . . . ? C3 Fe2 C4 C5 119.8(2) . . . . ? C15 Fe2 C4 C5 -71.56(16) . . . . ? C11 Fe2 C4 C5 -31.4(4) . . . . ? C13 Fe2 C4 C3 83.61(16) . . . . ? C1 Fe2 C4 C3 -81.90(15) . . . . ? C2 Fe2 C4 C3 -37.91(14) . . . . ? C14 Fe2 C4 C3 127.41(14) . . . . ? C12 Fe2 C4 C3 47.5(2) . . . . ? C5 Fe2 C4 C3 -119.8(2) . . . . ? C15 Fe2 C4 C3 168.68(13) . . . . ? C11 Fe2 C4 C3 -151.1(3) . . . . ? C3 C4 C5 C1 0.1(2) . . . . ? Fe2 C4 C5 C1 -58.92(13) . . . . ? C3 C4 C5 Fe2 59.05(14) . . . . ? C2 C1 C5 C4 -0.2(2) . . . . ? Fe2 C1 C5 C4 59.44(14) . . . . ? C2 C1 C5 Fe2 -59.60(14) . . . . ? C13 Fe2 C5 C4 50.1(3) . . . . ? C1 Fe2 C5 C4 -119.10(19) . . . . ? C2 Fe2 C5 C4 -81.39(15) . . . . ? C14 Fe2 C5 C4 85.89(15) . . . . ? C12 Fe2 C5 C4 -158.4(3) . . . . ? C3 Fe2 C5 C4 -37.40(14) . . . . ? C15 Fe2 C5 C4 129.12(13) . . . . ? C11 Fe2 C5 C4 170.74(13) . . . . ? C13 Fe2 C5 C1 169.23(19) . . . . ? C2 Fe2 C5 C1 37.71(13) . . . . ? C14 Fe2 C5 C1 -155.00(13) . . . . ? C12 Fe2 C5 C1 -39.3(4) . . . . ? C3 Fe2 C5 C1 81.70(14) . . . . ? C4 Fe2 C5 C1 119.10(19) . . . . ? C15 Fe2 C5 C1 -111.78(13) . . . . ? C11 Fe2 C5 C1 -70.15(16) . . . . ? C11A B1A C21A C25A 92.0(2) . . . . ? C1'A B1A C21A C25A -150.01(18) . . . . ? C1"A B1A C21A C25A -26.0(3) . . . . ? C11A B1A C21A C22A -82.5(2) . . . . ? C1'A B1A C21A C22A 35.5(2) . . . . ? C1"A B1A C21A C22A 159.45(17) . . . . ? C11A B1A C21A Fe1A -174.49(13) . . . . ? C1'A B1A C21A Fe1A -56.5(2) . . . . ? C1"A B1A C21A Fe1A 67.5(2) . . . . ? C23A Fe1A C21A C25A -80.27(12) . . . . ? C31A Fe1A C21A C25A 117.50(12) . . . . ? C32A Fe1A C21A C25A 159.06(11) . . . . ? C24A Fe1A C21A C25A -36.71(11) . . . . ? C35A Fe1A C21A C25A 77.19(13) . . . . ? C22A Fe1A C21A C25A -117.11(15) . . . . ? C34A Fe1A C21A C25A 53.0(3) . . . . ? C33A Fe1A C21A C25A -172.84(16) . . . . ? C23A Fe1A C21A C22A 36.84(12) . . . . ? C31A Fe1A C21A C22A -125.40(12) . . . . ? C32A Fe1A C21A C22A -83.83(13) . . . . ? C24A Fe1A C21A C22A 80.40(13) . . . . ? C35A Fe1A C21A C22A -165.70(12) . . . . ? C25A Fe1A C21A C22A 117.11(15) . . . . ? C34A Fe1A C21A C22A 170.1(2) . . . . ? C33A Fe1A C21A C22A -55.7(2) . . . . ? C23A Fe1A C21A B1A 157.2(2) . . . . ? C31A Fe1A C21A B1A -5.0(2) . . . . ? C32A Fe1A C21A B1A 36.6(2) . . . . ? C24A Fe1A C21A B1A -159.2(2) . . . . ? C35A Fe1A C21A B1A -45.3(2) . . . . ? C22A Fe1A C21A B1A 120.4(2) . . . . ? C25A Fe1A C21A B1A -122.5(2) . . . . ? C34A Fe1A C21A B1A -69.5(3) . . . . ? C33A Fe1A C21A B1A 64.7(3) . . . . ? C25A C21A C22A C23A 0.4(2) . . . . ? B1A C21A C22A C23A 175.98(16) . . . . ? Fe1A C21A C22A C23A -58.32(13) . . . . ? C25A C21A C22A Fe1A 58.75(12) . . . . ? B1A C21A C22A Fe1A -125.70(17) . . . . ? C31A Fe1A C22A C23A -167.40(12) . . . . ? C32A Fe1A C22A C23A -125.60(13) . . . . ? C24A Fe1A C22A C23A 38.09(12) . . . . ? C35A Fe1A C22A C23A 159.2(2) . . . . ? C25A Fe1A C22A C23A 82.37(13) . . . . ? C34A Fe1A C22A C23A -50.7(3) . . . . ? C33A Fe1A C22A C23A -83.76(14) . . . . ? C21A Fe1A C22A C23A 121.14(17) . . . . ? C23A Fe1A C22A C21A -121.14(17) . . . . ? C31A Fe1A C22A C21A 71.47(14) . . . . ? C32A Fe1A C22A C21A 113.26(12) . . . . ? C24A Fe1A C22A C21A -83.04(12) . . . . ? C35A Fe1A C22A C21A 38.0(3) . . . . ? C25A Fe1A C22A C21A -38.77(11) . . . . ? C34A Fe1A C22A C21A -171.85(19) . . . . ? C33A Fe1A C22A C21A 155.11(11) . . . . ? C21A C22A C23A C24A -0.4(2) . . . . ? Fe1A C22A C23A C24A -60.18(13) . . . . ? C21A C22A C23A Fe1A 59.74(13) . . . . ? C31A Fe1A C23A C24A 154.2(2) . . . . ? C32A Fe1A C23A C24A -167.95(12) . . . . ? C35A Fe1A C23A C24A -44.1(3) . . . . ? C22A Fe1A C23A C24A 118.33(17) . . . . ? C25A Fe1A C23A C24A 38.29(12) . . . . ? C34A Fe1A C23A C24A -82.27(14) . . . . ? C33A Fe1A C23A C24A -125.51(13) . . . . ? C21A Fe1A C23A C24A 81.84(13) . . . . ? C31A Fe1A C23A C22A 35.9(3) . . . . ? C32A Fe1A C23A C22A 73.72(14) . . . . ? C24A Fe1A C23A C22A -118.33(17) . . . . ? C35A Fe1A C23A C22A -162.5(2) . . . . ? C25A Fe1A C23A C22A -80.03(13) . . . . ? C34A Fe1A C23A C22A 159.41(12) . . . . ? C33A Fe1A C23A C22A 116.17(13) . . . . ? C21A Fe1A C23A C22A -36.49(12) . . . . ? C22A C23A C24A C25A 0.3(2) . . . . ? Fe1A C23A C24A C25A -59.97(13) . . . . ? C22A C23A C24A Fe1A 60.24(12) . . . . ? C31A Fe1A C24A C23A -161.62(18) . . . . ? C32A Fe1A C24A C23A 37.7(4) . . . . ? C35A Fe1A C24A C23A 161.21(12) . . . . ? C22A Fe1A C24A C23A -38.39(12) . . . . ? C25A Fe1A C24A C23A -118.39(17) . . . . ? C34A Fe1A C24A C23A 117.65(13) . . . . ? C33A Fe1A C24A C23A 75.70(15) . . . . ? C21A Fe1A C24A C23A -82.00(13) . . . . ? C23A Fe1A C24A C25A 118.39(17) . . . . ? C31A Fe1A C24A C25A -43.2(2) . . . . ? C32A Fe1A C24A C25A 156.1(3) . . . . ? C35A Fe1A C24A C25A -80.40(14) . . . . ? C22A Fe1A C24A C25A 80.01(13) . . . . ? C34A Fe1A C24A C25A -123.96(12) . . . . ? C33A Fe1A C24A C25A -165.91(12) . . . . ? C21A Fe1A C24A C25A 36.39(12) . . . . ? C23A C24A C25A C21A 0.0(2) . . . . ? Fe1A C24A C25A C21A -59.64(13) . . . . ? C23A C24A C25A Fe1A 59.64(13) . . . . ? C22A C21A C25A C24A -0.26(19) . . . . ? B1A C21A C25A C24A -175.72(17) . . . . ? Fe1A C21A C25A C24A 58.39(13) . . . . ? C22A C21A C25A Fe1A -58.65(12) . . . . ? B1A C21A C25A Fe1A 125.89(18) . . . . ? C23A Fe1A C25A C24A -38.08(13) . . . . ? C31A Fe1A C25A C24A 160.46(13) . . . . ? C32A Fe1A C25A C24A -165.63(18) . . . . ? C35A Fe1A C25A C24A 117.58(13) . . . . ? C22A Fe1A C25A C24A -82.46(13) . . . . ? C34A Fe1A C25A C24A 77.13(14) . . . . ? C33A Fe1A C25A C24A 46.9(4) . . . . ? C21A Fe1A C25A C24A -121.28(17) . . . . ? C23A Fe1A C25A C21A 83.20(12) . . . . ? C31A Fe1A C25A C21A -78.25(13) . . . . ? C32A Fe1A C25A C21A -44.3(2) . . . . ? C24A Fe1A C25A C21A 121.28(17) . . . . ? C35A Fe1A C25A C21A -121.14(11) . . . . ? C22A Fe1A C25A C21A 38.82(11) . . . . ? C34A Fe1A C25A C21A -161.59(11) . . . . ? C33A Fe1A C25A C21A 168.2(3) . . . . ? C23A Fe1A C31A C32A 49.5(3) . . . . ? C24A Fe1A C31A C32A -171.97(18) . . . . ? C35A Fe1A C31A C32A -119.56(18) . . . . ? C22A Fe1A C31A C32A 76.88(14) . . . . ? C25A Fe1A C31A C32A 157.35(12) . . . . ? C34A Fe1A C31A C32A -81.54(13) . . . . ? C33A Fe1A C31A C32A -37.73(12) . . . . ? C21A Fe1A C31A C32A 116.37(12) . . . . ? C23A Fe1A C31A C35A 169.0(2) . . . . ? C32A Fe1A C31A C35A 119.56(18) . . . . ? C24A Fe1A C31A C35A -52.4(2) . . . . ? C22A Fe1A C31A C35A -163.56(12) . . . . ? C25A Fe1A C31A C35A -83.09(14) . . . . ? C34A Fe1A C31A C35A 38.01(13) . . . . ? C33A Fe1A C31A C35A 81.83(14) . . . . ? C21A Fe1A C31A C35A -124.08(13) . . . . ? C35A C31A C32A C33A 1.0(2) . . . . ? Fe1A C31A C32A C33A 60.21(13) . . . . ? C35A C31A C32A Fe1A -59.22(13) . . . . ? C23A Fe1A C32A C33A 78.03(15) . . . . ? C31A Fe1A C32A C33A -118.90(18) . . . . ? C24A Fe1A C32A C33A 48.6(4) . . . . ? C35A Fe1A C32A C33A -81.24(13) . . . . ? C22A Fe1A C32A C33A 119.18(12) . . . . ? C25A Fe1A C32A C33A -167.38(17) . . . . ? C34A Fe1A C32A C33A -37.41(12) . . . . ? C21A Fe1A C32A C33A 161.71(12) . . . . ? C23A Fe1A C32A C31A -163.07(13) . . . . ? C24A Fe1A C32A C31A 167.5(3) . . . . ? C35A Fe1A C32A C31A 37.67(12) . . . . ? C22A Fe1A C32A C31A -121.92(13) . . . . ? C25A Fe1A C32A C31A -48.5(2) . . . . ? C34A Fe1A C32A C31A 81.49(13) . . . . ? C33A Fe1A C32A C31A 118.90(18) . . . . ? C21A Fe1A C32A C31A -79.39(14) . . . . ? C31A C32A C33A C34A -0.7(2) . . . . ? Fe1A C32A C33A C34A 58.88(13) . . . . ? C31A C32A C33A Fe1A -59.59(13) . . . . ? C23A Fe1A C33A C32A -122.75(13) . . . . ? C31A Fe1A C33A C32A 38.03(13) . . . . ? C24A Fe1A C33A C32A -164.81(13) . . . . ? C35A Fe1A C33A C32A 82.23(13) . . . . ? C22A Fe1A C33A C32A -78.99(14) . . . . ? C25A Fe1A C33A C32A 158.0(3) . . . . ? C34A Fe1A C33A C32A 119.72(17) . . . . ? C21A Fe1A C33A C32A -39.8(2) . . . . ? C23A Fe1A C33A C34A 117.53(12) . . . . ? C31A Fe1A C33A C34A -81.69(13) . . . . ? C32A Fe1A C33A C34A -119.72(17) . . . . ? C24A Fe1A C33A C34A 75.47(14) . . . . ? C35A Fe1A C33A C34A -37.49(12) . . . . ? C22A Fe1A C33A C34A 161.29(11) . . . . ? C25A Fe1A C33A C34A 38.3(3) . . . . ? C21A Fe1A C33A C34A -159.53(15) . . . . ? C32A C33A C34A C35A 0.2(2) . . . . ? Fe1A C33A C34A C35A 58.67(13) . . . . ? C32A C33A C34A Fe1A -58.50(13) . . . . ? C23A Fe1A C34A C35A 157.89(13) . . . . ? C31A Fe1A C34A C35A -38.26(13) . . . . ? C32A Fe1A C34A C35A -82.33(14) . . . . ? C24A Fe1A C34A C35A 114.68(14) . . . . ? C22A Fe1A C34A C35A -165.1(2) . . . . ? C25A Fe1A C34A C35A 72.10(15) . . . . ? C33A Fe1A C34A C35A -119.67(18) . . . . ? C21A Fe1A C34A C35A 31.8(3) . . . . ? C23A Fe1A C34A C33A -82.44(14) . . . . ? C31A Fe1A C34A C33A 81.41(13) . . . . ? C32A Fe1A C34A C33A 37.34(11) . . . . ? C24A Fe1A C34A C33A -125.65(12) . . . . ? C35A Fe1A C34A C33A 119.67(18) . . . . ? C22A Fe1A C34A C33A -45.4(3) . . . . ? C25A Fe1A C34A C33A -168.23(11) . . . . ? C21A Fe1A C34A C33A 151.5(2) . . . . ? C33A C34A C35A C31A 0.4(2) . . . . ? Fe1A C34A C35A C31A 59.54(13) . . . . ? C33A C34A C35A Fe1A -59.09(13) . . . . ? C32A C31A C35A C34A -0.9(2) . . . . ? Fe1A C31A C35A C34A -60.08(13) . . . . ? C32A C31A C35A Fe1A 59.20(13) . . . . ? C23A Fe1A C35A C34A -52.9(3) . . . . ? C31A Fe1A C35A C34A 118.56(19) . . . . ? C32A Fe1A C35A C34A 81.00(14) . . . . ? C24A Fe1A C35A C34A -84.71(14) . . . . ? C22A Fe1A C35A C34A 163.0(2) . . . . ? C25A Fe1A C35A C34A -127.10(13) . . . . ? C33A Fe1A C35A C34A 37.40(13) . . . . ? C21A Fe1A C35A C34A -168.53(12) . . . . ? C23A Fe1A C35A C31A -171.44(19) . . . . ? C32A Fe1A C35A C31A -37.56(12) . . . . ? C24A Fe1A C35A C31A 156.73(12) . . . . ? C22A Fe1A C35A C31A 44.4(3) . . . . ? C25A Fe1A C35A C31A 114.34(13) . . . . ? C34A Fe1A C35A C31A -118.56(19) . . . . ? C33A Fe1A C35A C31A -81.16(13) . . . . ? C21A Fe1A C35A C31A 72.91(15) . . . . ? C21A B1A C11A C12A -77.7(2) . . . . ? C1'A B1A C11A C12A 163.75(17) . . . . ? C1"A B1A C11A C12A 39.6(2) . . . . ? C21A B1A C11A C15A 95.4(2) . . . . ? C1'A B1A C11A C15A -23.1(3) . . . . ? C1"A B1A C11A C15A -147.32(18) . . . . ? C21A B1A C11A Fe2A -169.78(14) . . . . ? C1'A B1A C11A Fe2A 71.7(2) . . . . ? C1"A B1A C11A Fe2A -52.5(2) . . . . ? C1A Fe2A C11A C12A -123.34(12) . . . . ? C13A Fe2A C11A C12A 36.83(11) . . . . ? C14A Fe2A C11A C12A 80.64(12) . . . . ? C2A Fe2A C11A C12A -81.83(13) . . . . ? C5A Fe2A C11A C12A -164.40(12) . . . . ? C15A Fe2A C11A C12A 117.40(15) . . . . ? C4A Fe2A C11A C12A 168.7(2) . . . . ? C3A Fe2A C11A C12A -53.2(2) . . . . ? C1A Fe2A C11A C15A 119.26(12) . . . . ? C13A Fe2A C11A C15A -80.56(12) . . . . ? C14A Fe2A C11A C15A -36.76(11) . . . . ? C2A Fe2A C11A C15A 160.77(12) . . . . ? C5A Fe2A C11A C15A 78.20(13) . . . . ? C12A Fe2A C11A C15A -117.40(15) . . . . ? C4A Fe2A C11A C15A 51.3(3) . . . . ? C3A Fe2A C11A C15A -170.61(18) . . . . ? C1A Fe2A C11A B1A -3.9(2) . . . . ? C13A Fe2A C11A B1A 156.3(2) . . . . ? C14A Fe2A C11A B1A -159.9(2) . . . . ? C2A Fe2A C11A B1A 37.6(2) . . . . ? C5A Fe2A C11A B1A -44.9(2) . . . . ? C12A Fe2A C11A B1A 119.5(2) . . . . ? C15A Fe2A C11A B1A -123.1(2) . . . . ? C4A Fe2A C11A B1A -71.9(3) . . . . ? C3A Fe2A C11A B1A 66.3(3) . . . . ? C15A C11A C12A C13A -0.40(19) . . . . ? B1A C11A C12A C13A 174.08(16) . . . . ? Fe2A C11A C12A C13A -58.51(12) . . . . ? C15A C11A C12A Fe2A 58.12(12) . . . . ? B1A C11A C12A Fe2A -127.41(17) . . . . ? C1A Fe2A C12A C13A -165.25(12) . . . . ? C14A Fe2A C12A C13A 38.15(11) . . . . ? C2A Fe2A C12A C13A -122.92(12) . . . . ? C5A Fe2A C12A C13A 160.7(2) . . . . ? C15A Fe2A C12A C13A 82.45(12) . . . . ? C4A Fe2A C12A C13A -48.0(3) . . . . ? C3A Fe2A C12A C13A -81.08(14) . . . . ? C11A Fe2A C12A C13A 121.10(16) . . . . ? C1A Fe2A C12A C11A 73.65(14) . . . . ? C13A Fe2A C12A C11A -121.10(16) . . . . ? C14A Fe2A C12A C11A -82.95(12) . . . . ? C2A Fe2A C12A C11A 115.98(12) . . . . ? C5A Fe2A C12A C11A 39.6(3) . . . . ? C15A Fe2A C12A C11A -38.65(11) . . . . ? C4A Fe2A C12A C11A -169.1(2) . . . . ? C3A Fe2A C12A C11A 157.82(11) . . . . ? C11A C12A C13A C14A 0.4(2) . . . . ? Fe2A C12A C13A C14A -59.89(12) . . . . ? C11A C12A C13A Fe2A 60.26(12) . . . . ? C1A Fe2A C13A C14A 157.8(2) . . . . ? C2A Fe2A C13A C14A -165.20(11) . . . . ? C5A Fe2A C13A C14A -43.1(3) . . . . ? C12A Fe2A C13A C14A 118.51(16) . . . . ? C15A Fe2A C13A C14A 38.44(11) . . . . ? C4A Fe2A C13A C14A -80.07(14) . . . . ? C3A Fe2A C13A C14A -122.67(12) . . . . ? C11A Fe2A C13A C14A 82.04(12) . . . . ? C1A Fe2A C13A C12A 39.3(3) . . . . ? C14A Fe2A C13A C12A -118.51(16) . . . . ? C2A Fe2A C13A C12A 76.28(14) . . . . ? C5A Fe2A C13A C12A -161.6(2) . . . . ? C15A Fe2A C13A C12A -80.07(12) . . . . ? C4A Fe2A C13A C12A 161.42(12) . . . . ? C3A Fe2A C13A C12A 118.81(12) . . . . ? C11A Fe2A C13A C12A -36.48(11) . . . . ? C12A C13A C14A C15A -0.2(2) . . . . ? Fe2A C13A C14A C15A -60.31(12) . . . . ? C12A C13A C14A Fe2A 60.13(12) . . . . ? C1A Fe2A C14A C13A -161.35(19) . . . . ? C2A Fe2A C14A C13A 42.1(3) . . . . ? C5A Fe2A C14A C13A 162.51(11) . . . . ? C12A Fe2A C14A C13A -38.19(11) . . . . ? C15A Fe2A C14A C13A -118.11(16) . . . . ? C4A Fe2A C14A C13A 119.63(12) . . . . ? C3A Fe2A C14A C13A 77.81(14) . . . . ? C11A Fe2A C14A C13A -81.70(12) . . . . ? C1A Fe2A C14A C15A -43.2(3) . . . . ? C13A Fe2A C14A C15A 118.11(16) . . . . ? C2A Fe2A C14A C15A 160.2(2) . . . . ? C5A Fe2A C14A C15A -79.38(14) . . . . ? C12A Fe2A C14A C15A 79.92(12) . . . . ? C4A Fe2A C14A C15A -122.27(12) . . . . ? C3A Fe2A C14A C15A -164.08(12) . . . . ? C11A Fe2A C14A C15A 36.41(12) . . . . ? C13A C14A C15A C11A -0.1(2) . . . . ? Fe2A C14A C15A C11A -59.92(13) . . . . ? C13A C14A C15A Fe2A 59.85(12) . . . . ? C12A C11A C15A C14A 0.28(19) . . . . ? B1A C11A C15A C14A -174.00(16) . . . . ? Fe2A C11A C15A C14A 58.26(13) . . . . ? C12A C11A C15A Fe2A -57.98(11) . . . . ? B1A C11A C15A Fe2A 127.74(18) . . . . ? C1A Fe2A C15A C14A 161.56(12) . . . . ? C13A Fe2A C15A C14A -38.36(12) . . . . ? C2A Fe2A C15A C14A -165.05(19) . . . . ? C5A Fe2A C15A C14A 118.82(13) . . . . ? C12A Fe2A C15A C14A -82.64(12) . . . . ? C4A Fe2A C15A C14A 77.90(14) . . . . ? C3A Fe2A C15A C14A 46.6(3) . . . . ? C11A Fe2A C15A C14A -121.25(17) . . . . ? C1A Fe2A C15A C11A -77.18(13) . . . . ? C13A Fe2A C15A C11A 82.89(12) . . . . ? C14A Fe2A C15A C11A 121.25(17) . . . . ? C2A Fe2A C15A C11A -43.8(2) . . . . ? C5A Fe2A C15A C11A -119.93(11) . . . . ? C12A Fe2A C15A C11A 38.61(11) . . . . ? C4A Fe2A C15A C11A -160.84(11) . . . . ? C3A Fe2A C15A C11A 167.9(2) . . . . ? C13A Fe2A C1A C2A 49.2(3) . . . . ? C14A Fe2A C1A C2A -169.01(18) . . . . ? C5A Fe2A C1A C2A -119.05(18) . . . . ? C12A Fe2A C1A C2A 78.69(14) . . . . ? C15A Fe2A C1A C2A 159.74(12) . . . . ? C4A Fe2A C1A C2A -81.28(13) . . . . ? C3A Fe2A C1A C2A -37.67(12) . . . . ? C11A Fe2A C1A C2A 118.80(13) . . . . ? C13A Fe2A C1A C5A 168.2(2) . . . . ? C14A Fe2A C1A C5A -50.0(3) . . . . ? C2A Fe2A C1A C5A 119.05(18) . . . . ? C12A Fe2A C1A C5A -162.25(12) . . . . ? C15A Fe2A C1A C5A -81.21(14) . . . . ? C4A Fe2A C1A C5A 37.77(13) . . . . ? C3A Fe2A C1A C5A 81.38(14) . . . . ? C11A Fe2A C1A C5A -122.15(13) . . . . ? C5A C1A C2A C3A 0.2(2) . . . . ? Fe2A C1A C2A C3A 59.82(13) . . . . ? C5A C1A C2A Fe2A -59.63(13) . . . . ? C1A Fe2A C2A C3A -119.08(18) . . . . ? C13A Fe2A C2A C3A 79.00(15) . . . . ? C14A Fe2A C2A C3A 46.9(3) . . . . ? C5A Fe2A C2A C3A -81.08(13) . . . . ? C12A Fe2A C2A C3A 120.78(13) . . . . ? C15A Fe2A C2A C3A -165.65(19) . . . . ? C4A Fe2A C2A C3A -37.36(12) . . . . ? C11A Fe2A C2A C3A 163.10(12) . . . . ? C13A Fe2A C2A C1A -161.92(12) . . . . ? C14A Fe2A C2A C1A 166.0(2) . . . . ? C5A Fe2A C2A C1A 38.00(12) . . . . ? C12A Fe2A C2A C1A -120.13(13) . . . . ? C15A Fe2A C2A C1A -46.6(3) . . . . ? C4A Fe2A C2A C1A 81.72(13) . . . . ? C3A Fe2A C2A C1A 119.08(18) . . . . ? C11A Fe2A C2A C1A -77.82(14) . . . . ? C1A C2A C3A C4A -0.1(2) . . . . ? Fe2A C2A C3A C4A 59.07(13) . . . . ? C1A C2A C3A Fe2A -59.17(13) . . . . ? C1A Fe2A C3A C4A -81.64(13) . . . . ? C13A Fe2A C3A C4A 119.29(12) . . . . ? C14A Fe2A C3A C4A 76.75(14) . . . . ? C2A Fe2A C3A C4A -119.62(17) . . . . ? C5A Fe2A C3A C4A -37.34(12) . . . . ? C12A Fe2A C3A C4A 162.45(11) . . . . ? C15A Fe2A C3A C4A 40.9(3) . . . . ? C11A Fe2A C3A C4A -159.23(17) . . . . ? C1A Fe2A C3A C2A 37.98(13) . . . . ? C13A Fe2A C3A C2A -121.09(13) . . . . ? C14A Fe2A C3A C2A -163.64(12) . . . . ? C5A Fe2A C3A C2A 82.28(13) . . . . ? C12A Fe2A C3A C2A -77.93(14) . . . . ? C15A Fe2A C3A C2A 160.6(2) . . . . ? C4A Fe2A C3A C2A 119.62(17) . . . . ? C11A Fe2A C3A C2A -39.6(2) . . . . ? C2A C3A C4A C5A 0.0(2) . . . . ? Fe2A C3A C4A C5A 58.68(13) . . . . ? C2A C3A C4A Fe2A -58.72(13) . . . . ? C1A Fe2A C4A C5A -38.21(13) . . . . ? C13A Fe2A C4A C5A 159.72(13) . . . . ? C14A Fe2A C4A C5A 116.89(13) . . . . ? C2A Fe2A C4A C5A -82.38(14) . . . . ? C12A Fe2A C4A C5A -164.7(2) . . . . ? C15A Fe2A C4A C5A 74.35(15) . . . . ? C3A Fe2A C4A C5A -119.87(18) . . . . ? C11A Fe2A C4A C5A 36.2(3) . . . . ? C1A Fe2A C4A C3A 81.66(13) . . . . ? C13A Fe2A C4A C3A -80.41(14) . . . . ? C14A Fe2A C4A C3A -123.25(12) . . . . ? C2A Fe2A C4A C3A 37.49(12) . . . . ? C5A Fe2A C4A C3A 119.87(18) . . . . ? C12A Fe2A C4A C3A -44.8(3) . . . . ? C15A Fe2A C4A C3A -165.78(11) . . . . ? C11A Fe2A C4A C3A 156.0(2) . . . . ? C3A C4A C5A C1A 0.2(2) . . . . ? Fe2A C4A C5A C1A 59.21(13) . . . . ? C3A C4A C5A Fe2A -59.05(13) . . . . ? C2A C1A C5A C4A -0.2(2) . . . . ? Fe2A C1A C5A C4A -59.88(13) . . . . ? C2A C1A C5A Fe2A 59.67(13) . . . . ? C1A Fe2A C5A C4A 118.83(19) . . . . ? C13A Fe2A C5A C4A -50.6(3) . . . . ? C14A Fe2A C5A C4A -82.17(15) . . . . ? C2A Fe2A C5A C4A 80.95(14) . . . . ? C12A Fe2A C5A C4A 164.7(2) . . . . ? C15A Fe2A C5A C4A -124.46(13) . . . . ? C3A Fe2A C5A C4A 37.22(13) . . . . ? C11A Fe2A C5A C4A -166.11(12) . . . . ? C13A Fe2A C5A C1A -169.4(2) . . . . ? C14A Fe2A C5A C1A 159.00(12) . . . . ? C2A Fe2A C5A C1A -37.88(13) . . . . ? C12A Fe2A C5A C1A 45.8(3) . . . . ? C15A Fe2A C5A C1A 116.71(13) . . . . ? C4A Fe2A C5A C1A -118.83(19) . . . . ? C3A Fe2A C5A C1A -81.61(14) . . . . ? C11A Fe2A C5A C1A 75.06(15) . . . . ? O58 C51 C52 O52 -59.7(2) . . . . ? C51 C52 O52 C53 -82.3(2) . . . . ? C51 C52 O52 Li1 53.5(2) . . . . ? O56 Li1 O52 C52 -87.94(19) . . . . ? O64 Li1 O52 C52 16.5(3) . . . . ? O62 Li1 O52 C52 174.6(2) . . . . ? O68 Li1 O52 C52 129.55(14) . . . . ? O58 Li1 O52 C52 -23.71(15) . . . . ? O66 Li1 O52 C52 58.63(16) . . . . ? O54 Li1 O52 C52 -149.49(13) . . . . ? O56 Li1 O52 C53 45.1(2) . . . . ? O64 Li1 O52 C53 149.6(3) . . . . ? O62 Li1 O52 C53 -52.3(3) . . . . ? O68 Li1 O52 C53 -97.40(16) . . . . ? O58 Li1 O52 C53 109.35(16) . . . . ? O66 Li1 O52 C53 -168.32(15) . . . . ? O54 Li1 O52 C53 -16.44(17) . . . . ? C52 O52 C53 C54 175.33(17) . . . . ? Li1 O52 C53 C54 43.6(2) . . . . ? O52 C53 C54 O54 -57.5(2) . . . . ? C53 C54 O54 C55 -78.0(2) . . . . ? C53 C54 O54 Li1 42.44(19) . . . . ? O56 Li1 O54 C54 -131.05(13) . . . . ? O64 Li1 O54 C54 -179.7(3) . . . . ? O52 Li1 O54 C54 -14.80(14) . . . . ? O62 Li1 O54 C54 144.08(13) . . . . ? O68 Li1 O54 C54 70.98(14) . . . . ? O58 Li1 O54 C54 -72.70(18) . . . . ? O66 Li1 O54 C54 31.9(3) . . . . ? O56 Li1 O54 C55 -7.25(15) . . . . ? O64 Li1 O54 C55 -55.9(3) . . . . ? O52 Li1 O54 C55 109.00(13) . . . . ? O62 Li1 O54 C55 -92.12(14) . . . . ? O68 Li1 O54 C55 -165.22(13) . . . . ? O58 Li1 O54 C55 51.10(19) . . . . ? O66 Li1 O54 C55 155.7(2) . . . . ? C54 O54 C55 C56 153.99(17) . . . . ? Li1 O54 C55 C56 34.67(19) . . . . ? O54 C55 C56 O56 -59.0(2) . . . . ? C55 C56 O56 C57 -85.8(2) . . . . ? C55 C56 O56 Li1 54.5(2) . . . . ? O64 Li1 O56 C57 -91.13(18) . . . . ? O52 Li1 O56 C57 52.8(2) . . . . ? O62 Li1 O56 C57 -164.38(16) . . . . ? O68 Li1 O56 C57 151.1(3) . . . . ? O58 Li1 O56 C57 -11.42(19) . . . . ? O66 Li1 O56 C57 -46.2(4) . . . . ? O54 Li1 O56 C57 113.96(17) . . . . ? O64 Li1 O56 C56 130.93(14) . . . . ? O52 Li1 O56 C56 -85.09(19) . . . . ? O62 Li1 O56 C56 57.68(17) . . . . ? O68 Li1 O56 C56 13.2(4) . . . . ? O58 Li1 O56 C56 -149.35(14) . . . . ? O66 Li1 O56 C56 175.9(3) . . . . ? O54 Li1 O56 C56 -23.98(15) . . . . ? C56 O56 C57 C58 175.77(18) . . . . ? Li1 O56 C57 C58 37.6(3) . . . . ? O56 C57 C58 O58 -55.0(3) . . . . ? C52 C51 O58 C58 155.81(18) . . . . ? C52 C51 O58 Li1 34.9(2) . . . . ? C57 C58 O58 C51 -78.6(2) . . . . ? C57 C58 O58 Li1 44.5(2) . . . . ? O56 Li1 O58 C51 107.02(15) . . . . ? O64 Li1 O58 C51 -163.86(14) . . . . ? O52 Li1 O58 C51 -7.33(15) . . . . ? O62 Li1 O58 C51 154.5(3) . . . . ? O68 Li1 O58 C51 -55.3(3) . . . . ? O66 Li1 O58 C51 -91.61(15) . . . . ? O54 Li1 O58 C51 49.4(2) . . . . ? O56 Li1 O58 C58 -18.32(16) . . . . ? O64 Li1 O58 C58 70.80(16) . . . . ? O52 Li1 O58 C58 -132.67(15) . . . . ? O62 Li1 O58 C58 29.2(3) . . . . ? O68 Li1 O58 C58 179.4(3) . . . . ? O66 Li1 O58 C58 143.05(15) . . . . ? O54 Li1 O58 C58 -75.9(2) . . . . ? O68 C61 C62 O62 -57.7(2) . . . . ? C61 C62 O62 C63 162.68(16) . . . . ? C61 C62 O62 Li1 36.9(2) . . . . ? O56 Li1 O62 C63 68.33(15) . . . . ? O64 Li1 O62 C63 -19.76(14) . . . . ? O52 Li1 O62 C63 173.9(3) . . . . ? O68 Li1 O62 C63 -138.43(13) . . . . ? O58 Li1 O62 C63 23.2(3) . . . . ? O66 Li1 O62 C63 -79.98(19) . . . . ? O54 Li1 O62 C63 139.86(12) . . . . ? O56 Li1 O62 C62 -163.16(15) . . . . ? O64 Li1 O62 C62 108.76(15) . . . . ? O52 Li1 O62 C62 -57.6(3) . . . . ? O68 Li1 O62 C62 -9.91(17) . . . . ? O58 Li1 O62 C62 151.7(2) . . . . ? O66 Li1 O62 C62 48.5(2) . . . . ? O54 Li1 O62 C62 -91.62(15) . . . . ? C62 O62 C63 C64 -82.6(2) . . . . ? Li1 O62 C63 C64 46.6(2) . . . . ? O62 C63 C64 O64 -55.3(2) . . . . ? C63 C64 O64 C65 170.00(18) . . . . ? C63 C64 O64 Li1 36.2(2) . . . . ? O56 Li1 O64 C64 -92.82(16) . . . . ? O52 Li1 O64 C64 156.2(3) . . . . ? O62 Li1 O64 C64 -10.20(16) . . . . ? O68 Li1 O64 C64 52.2(2) . . . . ? O58 Li1 O64 C64 -165.13(14) . . . . ? O66 Li1 O64 C64 111.55(15) . . . . ? O54 Li1 O64 C64 -47.6(4) . . . . ? O56 Li1 O64 C65 133.40(14) . . . . ? O52 Li1 O64 C65 22.4(3) . . . . ? O62 Li1 O64 C65 -143.98(14) . . . . ? O68 Li1 O64 C65 -81.62(19) . . . . ? O58 Li1 O64 C65 61.08(15) . . . . ? O66 Li1 O64 C65 -22.23(15) . . . . ? O54 Li1 O64 C65 178.6(3) . . . . ? C64 O64 C65 C66 -83.6(2) . . . . ? Li1 O64 C65 C66 51.8(2) . . . . ? O64 C65 C66 O66 -58.2(2) . . . . ? C65 C66 O66 C67 161.27(17) . . . . ? C65 C66 O66 Li1 36.6(2) . . . . ? O56 Li1 O66 C67 175.2(3) . . . . ? O64 Li1 O66 C67 -136.62(14) . . . . ? O52 Li1 O66 C67 68.85(16) . . . . ? O62 Li1 O66 C67 -75.2(2) . . . . ? O68 Li1 O66 C67 -15.95(15) . . . . ? O58 Li1 O66 C67 141.80(14) . . . . ? O54 Li1 O66 C67 25.2(3) . . . . ? O56 Li1 O66 C66 -57.6(3) . . . . ? O64 Li1 O66 C66 -9.34(16) . . . . ? O52 Li1 O66 C66 -163.87(14) . . . . ? O62 Li1 O66 C66 52.0(2) . . . . ? O68 Li1 O66 C66 111.33(15) . . . . ? O58 Li1 O66 C66 -90.92(15) . . . . ? O54 Li1 O66 C66 152.4(2) . . . . ? C66 O66 C67 C68 -80.1(2) . . . . ? Li1 O66 C67 C68 45.7(2) . . . . ? O66 C67 C68 O68 -60.5(2) . . . . ? C62 C61 O68 C68 -79.4(2) . . . . ? C62 C61 O68 Li1 48.3(2) . . . . ? C67 C68 O68 C61 168.55(18) . . . . ? C67 C68 O68 Li1 43.8(2) . . . . ? O56 Li1 O68 C61 26.6(3) . . . . ? O64 Li1 O68 C61 -83.47(18) . . . . ? O52 Li1 O68 C61 132.90(14) . . . . ? O62 Li1 O68 C61 -20.33(15) . . . . ? O58 Li1 O68 C61 178.3(3) . . . . ? O66 Li1 O68 C61 -143.31(13) . . . . ? O54 Li1 O68 C61 62.09(15) . . . . ? O56 Li1 O68 C68 153.9(3) . . . . ? O64 Li1 O68 C68 43.8(2) . . . . ? O52 Li1 O68 C68 -99.86(15) . . . . ? O62 Li1 O68 C68 106.91(14) . . . . ? O58 Li1 O68 C68 -54.5(3) . . . . ? O66 Li1 O68 C68 -16.07(15) . . . . ? O54 Li1 O68 C68 -170.67(13) . . . . ? O78 C71 C72 O72 -55.8(2) . . . . ? C71 C72 O72 C73 165.37(18) . . . . ? C71 C72 O72 Li2 36.6(2) . . . . ? O76 Li2 O72 C72 50.7(2) . . . . ? O86 Li2 O72 C72 -94.19(16) . . . . ? O82 Li2 O72 C72 155.8(3) . . . . ? O74 Li2 O72 C72 112.69(15) . . . . ? O88 Li2 O72 C72 -51.6(3) . . . . ? O78 Li2 O72 C72 -10.71(17) . . . . ? O84 Li2 O72 C72 -166.86(14) . . . . ? O76 Li2 O72 C73 -79.89(19) . . . . ? O86 Li2 O72 C73 135.27(14) . . . . ? O82 Li2 O72 C73 25.3(3) . . . . ? O74 Li2 O72 C73 -17.85(15) . . . . ? O88 Li2 O72 C73 177.9(3) . . . . ? O78 Li2 O72 C73 -141.25(14) . . . . ? O84 Li2 O72 C73 62.61(15) . . . . ? C72 O72 C73 C74 -84.8(2) . . . . ? Li2 O72 C73 C74 47.1(2) . . . . ? O72 C73 C74 O74 -59.4(2) . . . . ? C73 C74 O74 C75 165.28(16) . . . . ? C73 C74 O74 Li2 41.1(2) . . . . ? O76 Li2 O74 C75 -19.93(15) . . . . ? O86 Li2 O74 C75 173.7(3) . . . . ? O72 Li2 O74 C75 -140.36(14) . . . . ? O82 Li2 O74 C75 64.34(15) . . . . ? O88 Li2 O74 C75 23.4(3) . . . . ? O78 Li2 O74 C75 -80.9(2) . . . . ? O84 Li2 O74 C75 136.05(14) . . . . ? O76 Li2 O74 C74 106.70(15) . . . . ? O86 Li2 O74 C74 -59.7(3) . . . . ? O72 Li2 O74 C74 -13.73(17) . . . . ? O82 Li2 O74 C74 -169.03(14) . . . . ? O88 Li2 O74 C74 150.0(3) . . . . ? O78 Li2 O74 C74 45.7(2) . . . . ? O84 Li2 O74 C74 -97.32(15) . . . . ? C74 O74 C75 C76 -79.7(2) . . . . ? Li2 O74 C75 C76 46.7(2) . . . . ? O74 C75 C76 O76 -55.2(2) . . . . ? C75 C76 O76 C77 167.97(18) . . . . ? C75 C76 O76 Li2 36.3(2) . . . . ? O86 Li2 O76 C77 23.0(4) . . . . ? O72 Li2 O76 C77 -80.57(19) . . . . ? O82 Li2 O76 C77 135.40(14) . . . . ? O74 Li2 O76 C77 -142.50(13) . . . . ? O88 Li2 O76 C77 61.97(16) . . . . ? O78 Li2 O76 C77 -19.88(15) . . . . ? O84 Li2 O76 C77 177.1(2) . . . . ? O86 Li2 O76 C76 155.5(3) . . . . ? O72 Li2 O76 C76 51.9(2) . . . . ? O82 Li2 O76 C76 -92.10(16) . . . . ? O74 Li2 O76 C76 -10.00(17) . . . . ? O88 Li2 O76 C76 -165.54(14) . . . . ? O78 Li2 O76 C76 112.61(15) . . . . ? O84 Li2 O76 C76 -50.4(3) . . . . ? C76 O76 C77 C78 -85.1(2) . . . . ? Li2 O76 C77 C78 49.1(2) . . . . ? O76 C77 C78 O78 -58.4(2) . . . . ? C72 C71 O78 C78 -80.4(2) . . . . ? C72 C71 O78 Li2 47.0(2) . . . . ? C77 C78 O78 C71 164.59(16) . . . . ? C77 C78 O78 Li2 38.5(2) . . . . ? O76 Li2 O78 C71 -140.47(14) . . . . ? O86 Li2 O78 C71 63.28(15) . . . . ? O72 Li2 O78 C71 -19.45(15) . . . . ? O82 Li2 O78 C71 174.5(3) . . . . ? O74 Li2 O78 C71 -79.5(2) . . . . ? O88 Li2 O78 C71 136.46(14) . . . . ? O84 Li2 O78 C71 22.1(3) . . . . ? O76 Li2 O78 C78 -11.68(17) . . . . ? O86 Li2 O78 C78 -167.94(15) . . . . ? O72 Li2 O78 C78 109.34(15) . . . . ? O82 Li2 O78 C78 -56.8(3) . . . . ? O74 Li2 O78 C78 49.3(2) . . . . ? O88 Li2 O78 C78 -94.76(16) . . . . ? O84 Li2 O78 C78 150.9(3) . . . . ? O88 C81 C82 O82 59.7(3) . . . . ? C81 C82 O82 C83 85.1(2) . . . . ? C81 C82 O82 Li2 -47.2(2) . . . . ? O76 Li2 O82 C83 165.49(15) . . . . ? O86 Li2 O82 C83 -49.5(2) . . . . ? O72 Li2 O82 C83 50.7(3) . . . . ? O74 Li2 O82 C83 92.05(17) . . . . ? O88 Li2 O82 C83 -112.11(16) . . . . ? O78 Li2 O82 C83 -151.5(3) . . . . ? O84 Li2 O82 C83 11.23(17) . . . . ? O76 Li2 O82 C82 -64.46(16) . . . . ? O86 Li2 O82 C82 80.5(2) . . . . ? O72 Li2 O82 C82 -179.3(3) . . . . ? O74 Li2 O82 C82 -137.91(15) . . . . ? O88 Li2 O82 C82 17.94(16) . . . . ? O78 Li2 O82 C82 -21.5(3) . . . . ? O84 Li2 O82 C82 141.28(14) . . . . ? C82 O82 C83 C84 -165.93(19) . . . . ? Li2 O82 C83 C84 -38.0(2) . . . . ? O82 C83 C84 O84 56.6(3) . . . . ? C83 C84 O84 C85 78.0(2) . . . . ? C83 C84 O84 Li2 -46.1(2) . . . . ? O76 Li2 O84 C85 -151.9(3) . . . . ? O86 Li2 O84 C85 12.52(17) . . . . ? O72 Li2 O84 C85 95.33(16) . . . . ? O82 Li2 O84 C85 -107.50(16) . . . . ? O74 Li2 O84 C85 168.99(15) . . . . ? O88 Li2 O84 C85 -47.6(2) . . . . ? O78 Li2 O84 C85 55.7(3) . . . . ? O76 Li2 O84 C84 -25.9(3) . . . . ? O86 Li2 O84 C84 138.49(14) . . . . ? O72 Li2 O84 C84 -138.70(13) . . . . ? O82 Li2 O84 C84 18.47(14) . . . . ? O74 Li2 O84 C84 -65.05(15) . . . . ? O88 Li2 O84 C84 78.34(19) . . . . ? O78 Li2 O84 C84 -178.3(2) . . . . ? C84 O84 C85 C86 -162.40(19) . . . . ? Li2 O84 C85 C86 -40.1(2) . . . . ? O84 C85 C86 O86 60.5(2) . . . . ? C85 C86 O86 C87 86.3(2) . . . . ? C85 C86 O86 Li2 -49.9(2) . . . . ? O76 Li2 O86 C87 48.7(4) . . . . ? O72 Li2 O86 C87 162.11(15) . . . . ? O82 Li2 O86 C87 -54.9(2) . . . . ? O74 Li2 O86 C87 -153.9(3) . . . . ? O88 Li2 O86 C87 8.01(18) . . . . ? O78 Li2 O86 C87 89.77(17) . . . . ? O84 Li2 O86 C87 -114.86(16) . . . . ? O76 Li2 O86 C86 -177.2(3) . . . . ? O72 Li2 O86 C86 -63.80(17) . . . . ? O82 Li2 O86 C86 79.2(2) . . . . ? O74 Li2 O86 C86 -19.8(3) . . . . ? O88 Li2 O86 C86 142.11(15) . . . . ? O78 Li2 O86 C86 -136.14(15) . . . . ? O84 Li2 O86 C86 19.24(16) . . . . ? C86 O86 C87 C88 -167.43(19) . . . . ? Li2 O86 C87 C88 -34.3(2) . . . . ? O86 C87 C88 O88 54.9(3) . . . . ? C82 C81 O88 C88 -163.4(2) . . . . ? C82 C81 O88 Li2 -40.7(3) . . . . ? C87 C88 O88 C81 77.8(3) . . . . ? C87 C88 O88 Li2 -48.1(2) . . . . ? O76 Li2 O88 C81 97.42(18) . . . . ? O86 Li2 O88 C81 -105.29(18) . . . . ? O72 Li2 O88 C81 -149.9(3) . . . . ? O82 Li2 O88 C81 13.24(19) . . . . ? O74 Li2 O88 C81 55.9(4) . . . . ? O78 Li2 O88 C81 171.08(17) . . . . ? O84 Li2 O88 C81 -45.4(2) . . . . ? O76 Li2 O88 C88 -136.41(14) . . . . ? O86 Li2 O88 C88 20.88(15) . . . . ? O72 Li2 O88 C88 -23.7(3) . . . . ? O82 Li2 O88 C88 139.41(14) . . . . ? O74 Li2 O88 C88 -178.0(3) . . . . ? O78 Li2 O88 C88 -62.76(16) . . . . ? O84 Li2 O88 C88 80.76(19) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.758 _refine_diff_density_min -0.862 _refine_diff_density_rms 0.052 data_wa311_compound_6 _database_code_depnum_ccdc_archive 'CCDC 246198' _audit_creation_method SHELXL-97 _chemical_name_systematic ; compound 6 ; _chemical_name_common 'compound 6' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H20 B F Fe N2' _chemical_formula_weight 422.08 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.7151(13) _cell_length_b 13.5859(14) _cell_length_c 14.4080(19) _cell_angle_alpha 90.00 _cell_angle_beta 95.585(11) _cell_angle_gamma 90.00 _cell_volume 1892.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6163 _cell_measurement_theta_min 3.6 _cell_measurement_theta_max 25.7 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 0.819 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8340 _exptl_absorpt_correction_T_max 0.9081 _exptl_absorpt_process_details 'MULABS (Spek, 1990; Blessing, 1995)' _exptl_special_details ; ; _diffrn_ambient_temperature 173(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 9524 _diffrn_reflns_av_R_equivalents 0.0812 _diffrn_reflns_av_sigmaI/netI 0.0914 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.67 _diffrn_reflns_theta_max 25.86 _reflns_number_total 3611 _reflns_number_gt 2420 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material SHELXL97 _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^ > 2sigma(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^)+(0.0366P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3611 _refine_ls_number_parameters 262 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0766 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.0926 _refine_ls_wR_factor_gt 0.0848 _refine_ls_goodness_of_fit_ref 0.902 _refine_ls_restrained_S_all 0.902 _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 Fe1 Fe 0.08669(4) 0.48208(3) 0.82183(3) 0.02451(13) Uani 1 1 d . . . B1 B 0.2471(4) 0.4072(2) 0.6351(3) 0.0251(8) Uani 1 1 d . . . C1 C 0.1200(3) 0.3855(2) 0.5589(3) 0.0326(8) Uani 1 1 d . . . H1A H 0.1515 0.3887 0.4964 0.049 Uiso 1 1 calc R . . H1B H 0.0474 0.4347 0.5643 0.049 Uiso 1 1 calc R . . H1C H 0.0830 0.3197 0.5693 0.049 Uiso 1 1 calc R . . N11 N 0.3679(3) 0.32469(18) 0.62806(19) 0.0263(6) Uani 1 1 d . . . C12 C 0.4948(3) 0.3652(2) 0.6242(2) 0.0268(7) Uani 1 1 d . . . C13 C 0.6109(4) 0.3067(2) 0.6216(3) 0.0339(8) Uani 1 1 d . . . H13 H 0.6998 0.3351 0.6190 0.041 Uiso 1 1 calc R . . C14 C 0.5940(4) 0.2052(2) 0.6230(3) 0.0374(8) Uani 1 1 d . . . H14 H 0.6718 0.1633 0.6202 0.045 Uiso 1 1 calc R . . C15 C 0.4645(4) 0.1650(2) 0.6283(3) 0.0359(8) Uani 1 1 d . . . H15 H 0.4530 0.0956 0.6304 0.043 Uiso 1 1 calc R . . C16 C 0.3522(4) 0.2264(2) 0.6306(3) 0.0311(8) Uani 1 1 d . . . H16 H 0.2628 0.1991 0.6341 0.037 Uiso 1 1 calc R . . N21 N 0.3424(2) 0.49595(17) 0.61478(19) 0.0263(6) Uani 1 1 d . . . C22 C 0.4804(3) 0.4715(2) 0.6204(2) 0.0266(6) Uani 1 1 d . . . C23 C 0.5640(3) 0.5534(2) 0.6221(3) 0.0300(7) Uani 1 1 d . . . H23 H 0.6621 0.5550 0.6258 0.036 Uiso 1 1 calc R . . C24 C 0.4717(3) 0.6352(2) 0.6172(2) 0.0278(7) Uani 1 1 d . . . C25 C 0.3350(3) 0.5968(2) 0.6123(2) 0.0254(7) Uani 1 1 d . . . C26 C 0.2202(3) 0.6591(2) 0.6028(2) 0.0283(7) Uani 1 1 d . . . H26 H 0.1289 0.6333 0.5962 0.034 Uiso 1 1 calc R . . C27 C 0.2434(4) 0.7592(2) 0.6034(3) 0.0333(8) Uani 1 1 d . . . H27 H 0.1674 0.8036 0.5989 0.040 Uiso 1 1 calc R . . C28 C 0.3781(4) 0.7953(2) 0.6106(3) 0.0357(8) Uani 1 1 d . . . F28 F 0.3923(2) 0.89588(13) 0.60924(19) 0.0499(6) Uani 1 1 d . . . C29 C 0.4926(4) 0.7385(2) 0.6175(3) 0.0327(8) Uani 1 1 d . . . H29 H 0.5828 0.7663 0.6224 0.039 Uiso 1 1 calc R . . C31 C 0.2192(3) 0.4055(2) 0.7433(2) 0.0231(6) Uani 1 1 d . . . C32 C 0.2943(3) 0.4606(2) 0.8145(2) 0.0274(7) Uani 1 1 d . . . H32 H 0.3611 0.5095 0.8043 0.033 Uiso 1 1 calc R . . C33 C 0.2558(4) 0.4325(2) 0.9035(3) 0.0341(8) Uani 1 1 d . . . H33 H 0.2901 0.4597 0.9620 0.041 Uiso 1 1 calc R . . C34 C 0.1566(4) 0.3565(2) 0.8882(3) 0.0361(8) Uani 1 1 d . . . H34 H 0.1131 0.3224 0.9350 0.043 Uiso 1 1 calc R . . C35 C 0.1335(3) 0.3401(2) 0.7905(3) 0.0306(7) Uani 1 1 d . . . H35 H 0.0710 0.2933 0.7611 0.037 Uiso 1 1 calc R . . C41 C -0.0459(3) 0.5622(2) 0.7324(3) 0.0335(8) Uani 1 1 d . . . H41 H -0.0523 0.5600 0.6662 0.040 Uiso 1 1 calc R . . C42 C 0.0411(4) 0.6256(2) 0.7909(3) 0.0347(8) Uani 1 1 d . . . H42 H 0.1033 0.6730 0.7703 0.042 Uiso 1 1 calc R . . C43 C 0.0193(4) 0.6061(2) 0.8845(3) 0.0360(8) Uani 1 1 d . . . H43 H 0.0635 0.6383 0.9379 0.043 Uiso 1 1 calc R . . C44 C -0.0805(3) 0.5296(3) 0.8846(2) 0.0338(7) Uani 1 1 d . . . H44 H -0.1141 0.5013 0.9384 0.041 Uiso 1 1 calc R . . C45 C -0.1215(3) 0.5028(2) 0.7906(3) 0.0347(8) Uani 1 1 d . . . H45 H -0.1876 0.4538 0.7704 0.042 Uiso 1 1 calc R . . 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 0.0242(2) 0.01986(18) 0.0289(2) 0.0018(2) -0.00052(16) 0.00405(18) B1 0.0254(17) 0.0169(14) 0.032(2) 0.0018(14) -0.0009(16) 0.0013(13) C1 0.0337(17) 0.0257(16) 0.036(2) -0.0006(14) -0.0065(15) 0.0012(13) N11 0.0294(14) 0.0206(12) 0.0279(16) 0.0001(11) -0.0016(12) 0.0022(10) C12 0.0285(17) 0.0263(16) 0.0252(18) 0.0008(13) 0.0010(14) 0.0033(12) C13 0.0309(17) 0.0308(16) 0.039(2) 0.0002(15) 0.0001(16) 0.0047(13) C14 0.0390(19) 0.0287(17) 0.044(2) -0.0011(15) 0.0025(17) 0.0129(14) C15 0.0416(19) 0.0235(16) 0.041(2) -0.0004(14) -0.0060(17) 0.0067(14) C16 0.0372(19) 0.0215(15) 0.033(2) 0.0008(13) -0.0027(16) -0.0006(13) N21 0.0261(12) 0.0207(13) 0.0318(15) 0.0012(10) 0.0005(11) 0.0008(10) C22 0.0264(14) 0.0254(15) 0.0277(16) 0.0007(14) 0.0008(13) 0.0032(12) C23 0.0249(16) 0.0284(15) 0.036(2) 0.0043(14) 0.0000(15) 0.0024(12) C24 0.0285(16) 0.0258(15) 0.0284(19) 0.0026(13) -0.0009(14) -0.0031(12) C25 0.0273(16) 0.0220(14) 0.0268(18) 0.0033(13) 0.0018(14) -0.0027(12) C26 0.0276(16) 0.0245(15) 0.0322(19) 0.0038(13) -0.0004(15) -0.0007(12) C27 0.0315(18) 0.0292(16) 0.039(2) 0.0061(14) 0.0037(16) 0.0017(13) C28 0.048(2) 0.0172(15) 0.041(2) 0.0047(14) 0.0016(17) -0.0058(14) F28 0.0472(12) 0.0195(10) 0.0820(18) 0.0058(10) 0.0013(12) -0.0063(8) C29 0.0326(18) 0.0249(16) 0.040(2) 0.0001(14) 0.0018(16) -0.0100(13) C31 0.0199(14) 0.0186(13) 0.0302(18) -0.0001(12) 0.0002(13) 0.0037(11) C32 0.0192(14) 0.0254(16) 0.0372(19) -0.0030(13) 0.0007(14) 0.0027(11) C33 0.0348(18) 0.0359(18) 0.030(2) 0.0002(15) -0.0040(15) 0.0132(14) C34 0.0398(19) 0.0291(16) 0.041(2) 0.0137(15) 0.0104(17) 0.0136(14) C35 0.0330(17) 0.0179(14) 0.041(2) 0.0026(13) 0.0068(16) 0.0008(12) C41 0.0266(16) 0.0364(17) 0.036(2) 0.0070(15) -0.0023(15) 0.0086(13) C42 0.0364(18) 0.0233(15) 0.044(2) 0.0037(14) -0.0007(16) 0.0111(13) C43 0.0394(19) 0.0273(17) 0.041(2) -0.0022(15) 0.0026(17) 0.0120(14) C44 0.0296(15) 0.0398(18) 0.0330(19) 0.0073(16) 0.0076(14) 0.0136(14) C45 0.0224(14) 0.0364(19) 0.045(2) 0.0057(15) -0.0006(14) 0.0047(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 C42 2.040(3) . ? Fe1 C33 2.040(3) . ? Fe1 C44 2.040(3) . ? Fe1 C34 2.040(3) . ? Fe1 C35 2.042(3) . ? Fe1 C41 2.045(3) . ? Fe1 C45 2.049(3) . ? Fe1 C43 2.049(3) . ? Fe1 C32 2.051(3) . ? Fe1 C31 2.075(3) . ? B1 N21 1.565(4) . ? B1 C1 1.598(5) . ? B1 C31 1.609(5) . ? B1 N11 1.633(4) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? N11 C16 1.346(4) . ? N11 C12 1.357(4) . ? C12 C13 1.383(4) . ? C12 C22 1.452(4) . ? C13 C14 1.389(5) . ? C13 H13 0.9500 . ? C14 C15 1.380(5) . ? C14 H14 0.9500 . ? C15 C16 1.376(5) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? N21 C25 1.372(4) . ? N21 C22 1.376(4) . ? C22 C23 1.376(4) . ? C23 C24 1.426(4) . ? C23 H23 0.9500 . ? C24 C29 1.417(4) . ? C24 C25 1.422(4) . ? C25 C26 1.396(4) . ? C26 C27 1.378(4) . ? C26 H26 0.9500 . ? C27 C28 1.392(5) . ? C27 H27 0.9500 . ? C28 C29 1.349(5) . ? C28 F28 1.374(4) . ? C29 H29 0.9500 . ? C31 C32 1.414(5) . ? C31 C35 1.434(4) . ? C32 C33 1.422(5) . ? C32 H32 0.9500 . ? C33 C34 1.416(5) . ? C33 H33 0.9500 . ? C34 C35 1.421(5) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C41 C45 1.420(5) . ? C41 C42 1.424(5) . ? C41 H41 0.9500 . ? C42 C43 1.411(5) . ? C42 H42 0.9500 . ? C43 C44 1.422(5) . ? C43 H43 0.9500 . ? C44 C45 1.422(5) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? 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 C42 Fe1 C33 125.95(14) . . ? C42 Fe1 C44 68.22(14) . . ? C33 Fe1 C44 118.70(14) . . ? C42 Fe1 C34 163.27(16) . . ? C33 Fe1 C34 40.62(15) . . ? C44 Fe1 C34 107.45(14) . . ? C42 Fe1 C35 154.55(15) . . ? C33 Fe1 C35 68.39(14) . . ? C44 Fe1 C35 126.95(14) . . ? C34 Fe1 C35 40.75(15) . . ? C42 Fe1 C41 40.82(14) . . ? C33 Fe1 C41 164.11(14) . . ? C44 Fe1 C41 68.34(14) . . ? C34 Fe1 C41 154.31(15) . . ? C35 Fe1 C41 120.24(15) . . ? C42 Fe1 C45 68.42(13) . . ? C33 Fe1 C45 153.48(14) . . ? C44 Fe1 C45 40.71(14) . . ? C34 Fe1 C45 119.60(14) . . ? C35 Fe1 C45 108.49(14) . . ? C41 Fe1 C45 40.58(13) . . ? C42 Fe1 C43 40.38(15) . . ? C33 Fe1 C43 106.93(15) . . ? C44 Fe1 C43 40.69(14) . . ? C34 Fe1 C43 125.97(15) . . ? C35 Fe1 C43 164.08(14) . . ? C41 Fe1 C43 68.36(15) . . ? C45 Fe1 C43 68.47(14) . . ? C42 Fe1 C32 108.57(13) . . ? C33 Fe1 C32 40.68(14) . . ? C44 Fe1 C32 153.84(15) . . ? C34 Fe1 C32 67.73(13) . . ? C35 Fe1 C32 67.23(12) . . ? C41 Fe1 C32 127.28(14) . . ? C45 Fe1 C32 164.44(14) . . ? C43 Fe1 C32 119.85(14) . . ? C42 Fe1 C31 119.56(13) . . ? C33 Fe1 C31 68.95(13) . . ? C44 Fe1 C31 164.59(13) . . ? C34 Fe1 C31 68.91(13) . . ? C35 Fe1 C31 40.75(12) . . ? C41 Fe1 C31 108.06(13) . . ? C45 Fe1 C31 126.96(13) . . ? C43 Fe1 C31 153.46(13) . . ? C32 Fe1 C31 40.07(12) . . ? N21 B1 C1 116.5(3) . . ? N21 B1 C31 110.5(3) . . ? C1 B1 C31 118.1(3) . . ? N21 B1 N11 94.3(2) . . ? C1 B1 N11 110.0(3) . . ? C31 B1 N11 103.9(2) . . ? B1 C1 H1A 109.5 . . ? B1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? B1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C16 N11 C12 120.7(3) . . ? C16 N11 B1 126.6(3) . . ? C12 N11 B1 112.7(2) . . ? N11 C12 C13 121.0(3) . . ? N11 C12 C22 108.7(3) . . ? C13 C12 C22 130.3(3) . . ? C12 C13 C14 118.2(3) . . ? C12 C13 H13 120.9 . . ? C14 C13 H13 120.9 . . ? C15 C14 C13 120.2(3) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 119.4(3) . . ? C16 C15 H15 120.3 . . ? C14 C15 H15 120.3 . . ? N11 C16 C15 120.6(3) . . ? N11 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C25 N21 C22 106.9(2) . . ? C25 N21 B1 138.0(2) . . ? C22 N21 B1 113.2(2) . . ? N21 C22 C23 112.1(3) . . ? N21 C22 C12 109.4(3) . . ? C23 C22 C12 138.5(3) . . ? C22 C23 C24 105.2(3) . . ? C22 C23 H23 127.4 . . ? C24 C23 H23 127.4 . . ? C29 C24 C25 119.8(3) . . ? C29 C24 C23 133.0(3) . . ? C25 C24 C23 107.2(3) . . ? N21 C25 C26 130.3(3) . . ? N21 C25 C24 108.6(3) . . ? C26 C25 C24 121.0(3) . . ? C27 C26 C25 118.0(3) . . ? C27 C26 H26 121.0 . . ? C25 C26 H26 121.0 . . ? C26 C27 C28 120.0(3) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C29 C28 F28 119.1(3) . . ? C29 C28 C27 124.5(3) . . ? F28 C28 C27 116.3(3) . . ? C28 C29 C24 116.7(3) . . ? C28 C29 H29 121.7 . . ? C24 C29 H29 121.7 . . ? C32 C31 C35 105.5(3) . . ? C32 C31 B1 124.9(3) . . ? C35 C31 B1 129.0(3) . . ? C32 C31 Fe1 69.08(17) . . ? C35 C31 Fe1 68.40(17) . . ? B1 C31 Fe1 133.9(2) . . ? C31 C32 C33 110.5(3) . . ? C31 C32 Fe1 70.86(17) . . ? C33 C32 Fe1 69.22(18) . . ? C31 C32 H32 124.8 . . ? C33 C32 H32 124.8 . . ? Fe1 C32 H32 126.8 . . ? C34 C33 C32 106.9(3) . . ? C34 C33 Fe1 69.70(19) . . ? C32 C33 Fe1 70.10(18) . . ? C34 C33 H33 126.6 . . ? C32 C33 H33 126.6 . . ? Fe1 C33 H33 125.2 . . ? C33 C34 C35 107.9(3) . . ? C33 C34 Fe1 69.67(18) . . ? C35 C34 Fe1 69.69(18) . . ? C33 C34 H34 126.1 . . ? C35 C34 H34 126.1 . . ? Fe1 C34 H34 126.1 . . ? C34 C35 C31 109.3(3) . . ? C34 C35 Fe1 69.56(18) . . ? C31 C35 Fe1 70.85(16) . . ? C34 C35 H35 125.4 . . ? C31 C35 H35 125.4 . . ? Fe1 C35 H35 125.8 . . ? C45 C41 C42 107.9(3) . . ? C45 C41 Fe1 69.85(18) . . ? C42 C41 Fe1 69.40(19) . . ? C45 C41 H41 126.1 . . ? C42 C41 H41 126.1 . . ? Fe1 C41 H41 126.3 . . ? C43 C42 C41 108.4(3) . . ? C43 C42 Fe1 70.17(18) . . ? C41 C42 Fe1 69.79(18) . . ? C43 C42 H42 125.8 . . ? C41 C42 H42 125.8 . . ? Fe1 C42 H42 125.8 . . ? C42 C43 C44 107.7(3) . . ? C42 C43 Fe1 69.46(19) . . ? C44 C43 Fe1 69.32(18) . . ? C42 C43 H43 126.1 . . ? C44 C43 H43 126.1 . . ? Fe1 C43 H43 126.7 . . ? C43 C44 C45 108.3(3) . . ? C43 C44 Fe1 69.99(18) . . ? C45 C44 Fe1 69.97(18) . . ? C43 C44 H44 125.8 . . ? C45 C44 H44 125.8 . . ? Fe1 C44 H44 125.8 . . ? C41 C45 C44 107.7(3) . . ? C41 C45 Fe1 69.57(18) . . ? C44 C45 Fe1 69.32(18) . . ? C41 C45 H45 126.2 . . ? C44 C45 H45 126.2 . . ? Fe1 C45 H45 126.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N21 B1 N11 C16 -173.6(3) . . . . ? C1 B1 N11 C16 -53.3(4) . . . . ? C31 B1 N11 C16 74.1(4) . . . . ? N21 B1 N11 C12 10.0(3) . . . . ? C1 B1 N11 C12 130.2(3) . . . . ? C31 B1 N11 C12 -102.4(3) . . . . ? C16 N11 C12 C13 0.9(5) . . . . ? B1 N11 C12 C13 177.6(3) . . . . ? C16 N11 C12 C22 179.0(3) . . . . ? B1 N11 C12 C22 -4.4(4) . . . . ? N11 C12 C13 C14 0.0(5) . . . . ? C22 C12 C13 C14 -177.6(4) . . . . ? C12 C13 C14 C15 -1.1(6) . . . . ? C13 C14 C15 C16 1.2(6) . . . . ? C12 N11 C16 C15 -0.8(5) . . . . ? B1 N11 C16 C15 -176.9(3) . . . . ? C14 C15 C16 N11 -0.3(6) . . . . ? C1 B1 N21 C25 70.5(5) . . . . ? C31 B1 N21 C25 -68.0(5) . . . . ? N11 B1 N21 C25 -174.6(4) . . . . ? C1 B1 N21 C22 -127.8(3) . . . . ? C31 B1 N21 C22 93.7(3) . . . . ? N11 B1 N21 C22 -12.8(3) . . . . ? C25 N21 C22 C23 0.2(4) . . . . ? B1 N21 C22 C23 -167.1(3) . . . . ? C25 N21 C22 C12 179.4(3) . . . . ? B1 N21 C22 C12 12.1(4) . . . . ? N11 C12 C22 N21 -4.5(4) . . . . ? C13 C12 C22 N21 173.3(4) . . . . ? N11 C12 C22 C23 174.3(4) . . . . ? C13 C12 C22 C23 -7.9(7) . . . . ? N21 C22 C23 C24 0.0(4) . . . . ? C12 C22 C23 C24 -178.8(4) . . . . ? C22 C23 C24 C29 178.9(4) . . . . ? C22 C23 C24 C25 -0.3(4) . . . . ? C22 N21 C25 C26 177.0(3) . . . . ? B1 N21 C25 C26 -20.6(6) . . . . ? C22 N21 C25 C24 -0.4(4) . . . . ? B1 N21 C25 C24 162.1(4) . . . . ? C29 C24 C25 N21 -178.9(3) . . . . ? C23 C24 C25 N21 0.4(4) . . . . ? C29 C24 C25 C26 3.4(5) . . . . ? C23 C24 C25 C26 -177.2(3) . . . . ? N21 C25 C26 C27 179.5(3) . . . . ? C24 C25 C26 C27 -3.4(5) . . . . ? C25 C26 C27 C28 1.8(5) . . . . ? C26 C27 C28 C29 -0.2(6) . . . . ? C26 C27 C28 F28 179.1(3) . . . . ? F28 C28 C29 C24 -179.1(3) . . . . ? C27 C28 C29 C24 0.1(6) . . . . ? C25 C24 C29 C28 -1.7(5) . . . . ? C23 C24 C29 C28 179.2(4) . . . . ? N21 B1 C31 C32 -13.8(4) . . . . ? C1 B1 C31 C32 -151.6(3) . . . . ? N11 B1 C31 C32 86.3(3) . . . . ? N21 B1 C31 C35 176.9(3) . . . . ? C1 B1 C31 C35 39.2(4) . . . . ? N11 B1 C31 C35 -83.0(4) . . . . ? N21 B1 C31 Fe1 80.0(3) . . . . ? C1 B1 C31 Fe1 -57.8(4) . . . . ? N11 B1 C31 Fe1 -179.9(2) . . . . ? C42 Fe1 C31 C32 83.9(2) . . . . ? C33 Fe1 C31 C32 -36.40(19) . . . . ? C44 Fe1 C31 C32 -159.1(5) . . . . ? C34 Fe1 C31 C32 -80.1(2) . . . . ? C35 Fe1 C31 C32 -117.3(3) . . . . ? C41 Fe1 C31 C32 127.03(19) . . . . ? C45 Fe1 C31 C32 168.06(18) . . . . ? C43 Fe1 C31 C32 49.5(4) . . . . ? C42 Fe1 C31 C35 -158.8(2) . . . . ? C33 Fe1 C31 C35 80.9(2) . . . . ? C44 Fe1 C31 C35 -41.8(6) . . . . ? C34 Fe1 C31 C35 37.2(2) . . . . ? C41 Fe1 C31 C35 -115.7(2) . . . . ? C45 Fe1 C31 C35 -74.6(2) . . . . ? C43 Fe1 C31 C35 166.8(3) . . . . ? C32 Fe1 C31 C35 117.3(3) . . . . ? C42 Fe1 C31 B1 -34.9(3) . . . . ? C33 Fe1 C31 B1 -155.2(3) . . . . ? C44 Fe1 C31 B1 82.1(6) . . . . ? C34 Fe1 C31 B1 161.1(3) . . . . ? C35 Fe1 C31 B1 123.9(4) . . . . ? C41 Fe1 C31 B1 8.2(3) . . . . ? C45 Fe1 C31 B1 49.3(3) . . . . ? C43 Fe1 C31 B1 -69.3(5) . . . . ? C32 Fe1 C31 B1 -118.8(4) . . . . ? C35 C31 C32 C33 -1.0(3) . . . . ? B1 C31 C32 C33 -172.4(3) . . . . ? Fe1 C31 C32 C33 58.0(2) . . . . ? C35 C31 C32 Fe1 -59.01(19) . . . . ? B1 C31 C32 Fe1 129.6(3) . . . . ? C42 Fe1 C32 C31 -114.2(2) . . . . ? C33 Fe1 C32 C31 121.8(3) . . . . ? C44 Fe1 C32 C31 167.6(3) . . . . ? C34 Fe1 C32 C31 83.3(2) . . . . ? C35 Fe1 C32 C31 38.98(18) . . . . ? C41 Fe1 C32 C31 -72.5(2) . . . . ? C45 Fe1 C32 C31 -38.0(5) . . . . ? C43 Fe1 C32 C31 -156.95(18) . . . . ? C42 Fe1 C32 C33 124.0(2) . . . . ? C44 Fe1 C32 C33 45.8(4) . . . . ? C34 Fe1 C32 C33 -38.6(2) . . . . ? C35 Fe1 C32 C33 -82.8(2) . . . . ? C41 Fe1 C32 C33 165.6(2) . . . . ? C45 Fe1 C32 C33 -159.9(4) . . . . ? C43 Fe1 C32 C33 81.2(2) . . . . ? C31 Fe1 C32 C33 -121.8(3) . . . . ? C31 C32 C33 C34 1.3(3) . . . . ? Fe1 C32 C33 C34 60.3(2) . . . . ? C31 C32 C33 Fe1 -58.9(2) . . . . ? C42 Fe1 C33 C34 166.3(2) . . . . ? C44 Fe1 C33 C34 83.5(2) . . . . ? C35 Fe1 C33 C34 -37.8(2) . . . . ? C41 Fe1 C33 C34 -163.8(5) . . . . ? C45 Fe1 C33 C34 50.5(4) . . . . ? C43 Fe1 C33 C34 126.0(2) . . . . ? C32 Fe1 C33 C34 -117.6(3) . . . . ? C31 Fe1 C33 C34 -81.7(2) . . . . ? C42 Fe1 C33 C32 -76.1(2) . . . . ? C44 Fe1 C33 C32 -158.89(18) . . . . ? C34 Fe1 C33 C32 117.6(3) . . . . ? C35 Fe1 C33 C32 79.77(19) . . . . ? C41 Fe1 C33 C32 -46.2(6) . . . . ? C45 Fe1 C33 C32 168.1(3) . . . . ? C43 Fe1 C33 C32 -116.36(19) . . . . ? C31 Fe1 C33 C32 35.87(17) . . . . ? C32 C33 C34 C35 -1.1(3) . . . . ? Fe1 C33 C34 C35 59.4(2) . . . . ? C32 C33 C34 Fe1 -60.5(2) . . . . ? C42 Fe1 C34 C33 -41.8(6) . . . . ? C44 Fe1 C34 C33 -114.0(2) . . . . ? C35 Fe1 C34 C33 119.1(3) . . . . ? C41 Fe1 C34 C33 169.8(3) . . . . ? C45 Fe1 C34 C33 -156.7(2) . . . . ? C43 Fe1 C34 C33 -72.9(2) . . . . ? C32 Fe1 C34 C33 38.6(2) . . . . ? C31 Fe1 C34 C33 81.9(2) . . . . ? C42 Fe1 C34 C35 -160.9(4) . . . . ? C33 Fe1 C34 C35 -119.1(3) . . . . ? C44 Fe1 C34 C35 126.9(2) . . . . ? C41 Fe1 C34 C35 50.7(4) . . . . ? C45 Fe1 C34 C35 84.2(2) . . . . ? C43 Fe1 C34 C35 168.0(2) . . . . ? C32 Fe1 C34 C35 -80.5(2) . . . . ? C31 Fe1 C34 C35 -37.23(19) . . . . ? C33 C34 C35 C31 0.5(3) . . . . ? Fe1 C34 C35 C31 59.9(2) . . . . ? C33 C34 C35 Fe1 -59.4(2) . . . . ? C32 C31 C35 C34 0.3(3) . . . . ? B1 C31 C35 C34 171.2(3) . . . . ? Fe1 C31 C35 C34 -59.1(2) . . . . ? C32 C31 C35 Fe1 59.45(19) . . . . ? B1 C31 C35 Fe1 -129.7(3) . . . . ? C42 Fe1 C35 C34 167.3(3) . . . . ? C33 Fe1 C35 C34 37.7(2) . . . . ? C44 Fe1 C35 C34 -72.7(2) . . . . ? C41 Fe1 C35 C34 -157.1(2) . . . . ? C45 Fe1 C35 C34 -114.2(2) . . . . ? C43 Fe1 C35 C34 -38.0(6) . . . . ? C32 Fe1 C35 C34 81.8(2) . . . . ? C31 Fe1 C35 C34 120.1(3) . . . . ? C42 Fe1 C35 C31 47.2(4) . . . . ? C33 Fe1 C35 C31 -82.4(2) . . . . ? C44 Fe1 C35 C31 167.19(19) . . . . ? C34 Fe1 C35 C31 -120.1(3) . . . . ? C41 Fe1 C35 C31 82.7(2) . . . . ? C45 Fe1 C35 C31 125.7(2) . . . . ? C43 Fe1 C35 C31 -158.1(5) . . . . ? C32 Fe1 C35 C31 -38.34(19) . . . . ? C42 Fe1 C41 C45 -119.1(3) . . . . ? C33 Fe1 C41 C45 -157.3(5) . . . . ? C44 Fe1 C41 C45 -37.8(2) . . . . ? C34 Fe1 C41 C45 47.5(4) . . . . ? C35 Fe1 C41 C45 83.3(2) . . . . ? C43 Fe1 C41 C45 -81.7(2) . . . . ? C32 Fe1 C41 C45 166.49(19) . . . . ? C31 Fe1 C41 C45 126.3(2) . . . . ? C33 Fe1 C41 C42 -38.2(6) . . . . ? C44 Fe1 C41 C42 81.3(2) . . . . ? C34 Fe1 C41 C42 166.7(3) . . . . ? C35 Fe1 C41 C42 -157.5(2) . . . . ? C45 Fe1 C41 C42 119.1(3) . . . . ? C43 Fe1 C41 C42 37.4(2) . . . . ? C32 Fe1 C41 C42 -74.4(3) . . . . ? C31 Fe1 C41 C42 -114.6(2) . . . . ? C45 C41 C42 C43 -0.3(3) . . . . ? Fe1 C41 C42 C43 -59.8(2) . . . . ? C45 C41 C42 Fe1 59.5(2) . . . . ? C33 Fe1 C42 C43 -72.7(3) . . . . ? C44 Fe1 C42 C43 37.8(2) . . . . ? C34 Fe1 C42 C43 -40.3(6) . . . . ? C35 Fe1 C42 C43 169.6(3) . . . . ? C41 Fe1 C42 C43 119.4(3) . . . . ? C45 Fe1 C42 C43 81.7(2) . . . . ? C32 Fe1 C42 C43 -114.6(2) . . . . ? C31 Fe1 C42 C43 -157.0(2) . . . . ? C33 Fe1 C42 C41 167.9(2) . . . . ? C44 Fe1 C42 C41 -81.6(2) . . . . ? C34 Fe1 C42 C41 -159.7(4) . . . . ? C35 Fe1 C42 C41 50.2(4) . . . . ? C45 Fe1 C42 C41 -37.7(2) . . . . ? C43 Fe1 C42 C41 -119.4(3) . . . . ? C32 Fe1 C42 C41 126.1(2) . . . . ? C31 Fe1 C42 C41 83.6(2) . . . . ? C41 C42 C43 C44 0.6(3) . . . . ? Fe1 C42 C43 C44 -58.9(2) . . . . ? C41 C42 C43 Fe1 59.5(2) . . . . ? C33 Fe1 C43 C42 126.1(2) . . . . ? C44 Fe1 C43 C42 -119.3(3) . . . . ? C34 Fe1 C43 C42 166.7(2) . . . . ? C35 Fe1 C43 C42 -163.5(5) . . . . ? C41 Fe1 C43 C42 -37.8(2) . . . . ? C45 Fe1 C43 C42 -81.6(2) . . . . ? C32 Fe1 C43 C42 83.8(2) . . . . ? C31 Fe1 C43 C42 49.5(4) . . . . ? C42 Fe1 C43 C44 119.3(3) . . . . ? C33 Fe1 C43 C44 -114.6(2) . . . . ? C34 Fe1 C43 C44 -74.0(3) . . . . ? C35 Fe1 C43 C44 -44.2(6) . . . . ? C41 Fe1 C43 C44 81.5(2) . . . . ? C45 Fe1 C43 C44 37.7(2) . . . . ? C32 Fe1 C43 C44 -156.9(2) . . . . ? C31 Fe1 C43 C44 168.8(3) . . . . ? C42 C43 C44 C45 -0.7(3) . . . . ? Fe1 C43 C44 C45 -59.7(2) . . . . ? C42 C43 C44 Fe1 59.0(2) . . . . ? C42 Fe1 C44 C43 -37.5(2) . . . . ? C33 Fe1 C44 C43 82.7(2) . . . . ? C34 Fe1 C44 C43 125.4(2) . . . . ? C35 Fe1 C44 C43 166.1(2) . . . . ? C41 Fe1 C44 C43 -81.6(2) . . . . ? C45 Fe1 C44 C43 -119.3(3) . . . . ? C32 Fe1 C44 C43 50.5(4) . . . . ? C31 Fe1 C44 C43 -160.9(4) . . . . ? C42 Fe1 C44 C45 81.8(2) . . . . ? C33 Fe1 C44 C45 -158.08(19) . . . . ? C34 Fe1 C44 C45 -115.4(2) . . . . ? C35 Fe1 C44 C45 -74.6(2) . . . . ? C41 Fe1 C44 C45 37.69(19) . . . . ? C43 Fe1 C44 C45 119.3(3) . . . . ? C32 Fe1 C44 C45 169.7(3) . . . . ? C31 Fe1 C44 C45 -41.6(6) . . . . ? C42 C41 C45 C44 -0.1(3) . . . . ? Fe1 C41 C45 C44 59.1(2) . . . . ? C42 C41 C45 Fe1 -59.2(2) . . . . ? C43 C44 C45 C41 0.5(3) . . . . ? Fe1 C44 C45 C41 -59.2(2) . . . . ? C43 C44 C45 Fe1 59.7(2) . . . . ? C42 Fe1 C45 C41 37.9(2) . . . . ? C33 Fe1 C45 C41 166.3(3) . . . . ? C44 Fe1 C45 C41 119.1(3) . . . . ? C34 Fe1 C45 C41 -158.4(2) . . . . ? C35 Fe1 C45 C41 -115.2(2) . . . . ? C43 Fe1 C45 C41 81.4(2) . . . . ? C32 Fe1 C45 C41 -43.9(5) . . . . ? C31 Fe1 C45 C41 -73.6(2) . . . . ? C42 Fe1 C45 C44 -81.3(2) . . . . ? C33 Fe1 C45 C44 47.2(4) . . . . ? C34 Fe1 C45 C44 82.4(2) . . . . ? C35 Fe1 C45 C44 125.7(2) . . . . ? C41 Fe1 C45 C44 -119.1(3) . . . . ? C43 Fe1 C45 C44 -37.7(2) . . . . ? C32 Fe1 C45 C44 -163.0(4) . . . . ? C31 Fe1 C45 C44 167.25(19) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.548 _refine_diff_density_min -0.509 _refine_diff_density_rms 0.071 data_wa350_compound_10 _database_code_depnum_ccdc_archive 'CCDC 246199' _audit_creation_method SHELXL-97 _chemical_name_systematic ; compound 10 ; _chemical_name_common 'compound 10' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H32.50 B F Fe2.25 N2' _chemical_formula_weight 684.64 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.1241(12) _cell_length_b 29.760(3) _cell_length_c 23.503(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.133(10) _cell_angle_gamma 90.00 _cell_volume 6261.7(13) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 10139 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 25.3 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.452 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2824 _exptl_absorpt_coefficient_mu 1.076 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7247 _exptl_absorpt_correction_T_max 0.9482 _exptl_absorpt_process_details 'MULABS (Spek, 1990; Blessing, 1995)' _exptl_special_details ; ; _diffrn_ambient_temperature 173(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 54585 _diffrn_reflns_av_R_equivalents 0.2293 _diffrn_reflns_av_sigmaI/netI 0.2439 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 25.70 _reflns_number_total 11719 _reflns_number_gt 4710 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material ? _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^ > 2sigma(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^)+(0.0277P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11719 _refine_ls_number_parameters 827 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.1783 _refine_ls_R_factor_gt 0.0620 _refine_ls_wR_factor_ref 0.1316 _refine_ls_wR_factor_gt 0.0959 _refine_ls_goodness_of_fit_ref 0.740 _refine_ls_restrained_S_all 0.740 _refine_ls_shift/su_max 0.000 _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 0.49406(11) 0.34670(3) 0.50031(5) 0.0291(2) Uani 1 1 d . . . Fe2 Fe -0.04439(10) 0.24497(3) 0.44020(5) 0.0290(2) Uani 1 1 d . . . B1 B 0.2449(8) 0.2955(2) 0.3958(4) 0.0277(18) Uani 1 1 d . . . N11 N 0.2590(5) 0.33782(17) 0.3545(2) 0.0260(13) Uani 1 1 d . . . C12 C 0.3348(7) 0.3285(2) 0.3120(3) 0.0299(16) Uani 1 1 d . . . C13 C 0.3624(8) 0.3615(3) 0.2740(3) 0.0389(19) Uani 1 1 d . . . H13 H 0.4178 0.3546 0.2448 0.047 Uiso 1 1 calc R . . C14 C 0.3090(7) 0.4043(2) 0.2788(4) 0.0391(19) Uani 1 1 d . . . H14 H 0.3262 0.4273 0.2528 0.047 Uiso 1 1 calc R . . C15 C 0.2305(8) 0.4133(3) 0.3218(4) 0.0381(18) Uani 1 1 d . . . H15 H 0.1922 0.4426 0.3254 0.046 Uiso 1 1 calc R . . C16 C 0.2071(7) 0.3798(2) 0.3597(3) 0.0335(17) Uani 1 1 d . . . H16 H 0.1540 0.3864 0.3897 0.040 Uiso 1 1 calc R . . N21 N 0.3360(5) 0.26265(17) 0.3633(2) 0.0271(13) Uani 1 1 d . . . C22 C 0.3812(7) 0.2814(2) 0.3167(3) 0.0306(16) Uani 1 1 d . . . C23 C 0.4530(7) 0.2512(3) 0.2875(3) 0.0392(18) Uani 1 1 d . . . H23 H 0.4952 0.2565 0.2542 0.047 Uiso 1 1 calc R . . C24 C 0.4501(7) 0.2095(3) 0.3186(3) 0.0366(18) Uani 1 1 d . . . C25 C 0.3748(7) 0.2182(2) 0.3647(3) 0.0285(16) Uani 1 1 d . . . C26 C 0.3531(7) 0.1847(2) 0.4029(4) 0.0352(18) Uani 1 1 d . . . H26 H 0.3026 0.1912 0.4337 0.042 Uiso 1 1 calc R . . C27 C 0.4048(8) 0.1421(3) 0.3963(4) 0.040(2) Uani 1 1 d . . . H27 H 0.3903 0.1186 0.4221 0.048 Uiso 1 1 calc R . . C28 C 0.4796(8) 0.1342(3) 0.3505(4) 0.041(2) Uani 1 1 d . . . F28 F 0.5313(5) 0.09146(15) 0.3451(3) 0.0671(15) Uani 1 1 d . . . C29 C 0.5044(8) 0.1660(3) 0.3121(4) 0.048(2) Uani 1 1 d . . . H29 H 0.5565 0.1591 0.2819 0.057 Uiso 1 1 calc R . . C51 C 0.3223(6) 0.3040(2) 0.4613(3) 0.0296(16) Uani 1 1 d . . . C55 C 0.2764(7) 0.3334(2) 0.5028(3) 0.0322(17) Uani 1 1 d . . . H55 H 0.1965 0.3543 0.4947 0.039 Uiso 1 1 calc R . . C54 C 0.3689(8) 0.3263(3) 0.5578(3) 0.0403(19) Uani 1 1 d . . . H54 H 0.3614 0.3415 0.5927 0.048 Uiso 1 1 calc R . . C53 C 0.4731(8) 0.2931(3) 0.5517(4) 0.0397(18) Uani 1 1 d . . . H53 H 0.5486 0.2816 0.5818 0.048 Uiso 1 1 calc R . . C52 C 0.4461(7) 0.2796(2) 0.4930(3) 0.0286(16) Uani 1 1 d . . . H52 H 0.5020 0.2576 0.4771 0.034 Uiso 1 1 calc R . . C61 C 0.5865(8) 0.3776(2) 0.4380(4) 0.0390(19) Uani 1 1 d . . . H61 H 0.5644 0.3711 0.3977 0.047 Uiso 1 1 calc R . . C65 C 0.5109(8) 0.4095(3) 0.4671(4) 0.041(2) Uani 1 1 d . . . H65 H 0.4304 0.4282 0.4496 0.049 Uiso 1 1 calc R . . C64 C 0.5760(8) 0.4085(3) 0.5263(4) 0.042(2) Uani 1 1 d . . . H64 H 0.5464 0.4260 0.5560 0.050 Uiso 1 1 calc R . . C63 C 0.6946(8) 0.3766(3) 0.5339(4) 0.041(2) Uani 1 1 d . . . H63 H 0.7592 0.3694 0.5695 0.050 Uiso 1 1 calc R . . C62 C 0.6992(7) 0.3576(3) 0.4793(4) 0.0406(19) Uani 1 1 d . . . H62 H 0.7670 0.3351 0.4718 0.049 Uiso 1 1 calc R . . C31 C 0.0712(7) 0.2794(2) 0.3861(3) 0.0254(15) Uani 1 1 d . . . C35 C -0.0525(7) 0.3046(2) 0.3983(3) 0.0294(16) Uani 1 1 d . . . H35 H -0.0446 0.3334 0.4160 0.035 Uiso 1 1 calc R . . C34 C -0.1869(7) 0.2812(2) 0.3808(3) 0.0350(17) Uani 1 1 d . . . H34 H -0.2836 0.2906 0.3851 0.042 Uiso 1 1 calc R . . C33 C -0.1492(7) 0.2408(2) 0.3552(3) 0.0349(17) Uani 1 1 d . . . H33 H -0.2180 0.2184 0.3379 0.042 Uiso 1 1 calc R . . C32 C 0.0065(7) 0.2392(2) 0.3595(3) 0.0327(17) Uani 1 1 d . . . H32 H 0.0602 0.2151 0.3466 0.039 Uiso 1 1 calc R . . C41 C 0.1029(8) 0.2247(2) 0.5127(3) 0.0375(18) Uani 1 1 d . . . H41 H 0.2084 0.2281 0.5200 0.045 Uiso 1 1 calc R . . C45 C 0.0000(7) 0.2563(3) 0.5268(3) 0.0383(18) Uani 1 1 d . . . H45 H 0.0232 0.2848 0.5443 0.046 Uiso 1 1 calc R . . C44 C -0.1450(8) 0.2373(3) 0.5095(4) 0.044(2) Uani 1 1 d . . . H44 H -0.2363 0.2507 0.5144 0.053 Uiso 1 1 calc R . . C43 C -0.1300(8) 0.1956(3) 0.4844(4) 0.048(2) Uani 1 1 d . . . H43 H -0.2096 0.1760 0.4686 0.058 Uiso 1 1 calc R . . C42 C 0.0229(8) 0.1874(2) 0.4861(4) 0.041(2) Uani 1 1 d . . . H42 H 0.0644 0.1613 0.4720 0.050 Uiso 1 1 calc R . . Fe1A Fe 0.58942(10) 0.10658(4) 0.58222(5) 0.0307(2) Uani 1 1 d . . . Fe2A Fe 1.05882(11) -0.02997(4) 0.63615(5) 0.0378(3) Uani 1 1 d . . . B1A B 0.8970(8) 0.0661(3) 0.6686(4) 0.0310(18) Uani 1 1 d . . . N11A N 0.9565(6) 0.11774(18) 0.6789(3) 0.0276(13) Uani 1 1 d . . . C12A C 0.9218(7) 0.1353(2) 0.7276(3) 0.0286(16) Uani 1 1 d . . . C13A C 0.9616(8) 0.1794(2) 0.7436(3) 0.0356(18) Uani 1 1 d . . . H13A H 0.9361 0.1922 0.7775 0.043 Uiso 1 1 calc R . . C14A C 1.0380(8) 0.2039(3) 0.7098(4) 0.044(2) Uani 1 1 d . . . H14A H 1.0663 0.2339 0.7202 0.053 Uiso 1 1 calc R . . C15A C 1.0741(8) 0.1854(3) 0.6609(4) 0.042(2) Uani 1 1 d . . . H15A H 1.1280 0.2025 0.6376 0.050 Uiso 1 1 calc R . . C16A C 1.0315(7) 0.1422(2) 0.6460(3) 0.0310(16) Uani 1 1 d . . . H16A H 1.0555 0.1294 0.6120 0.037 Uiso 1 1 calc R . . N21A N 0.8342(5) 0.06276(18) 0.7244(2) 0.0249(12) Uani 1 1 d . . . C22A C 0.8441(6) 0.1024(2) 0.7551(3) 0.0281(15) Uani 1 1 d . . . C23A C 0.7767(7) 0.0995(2) 0.8034(3) 0.0339(17) Uani 1 1 d . . . H23A H 0.7704 0.1222 0.8313 0.041 Uiso 1 1 calc R . . C24A C 0.7200(7) 0.0554(2) 0.8018(3) 0.0298(16) Uani 1 1 d . . . C25A C 0.7571(7) 0.0327(2) 0.7527(3) 0.0313(16) Uani 1 1 d . . . C26A C 0.7179(7) -0.0116(2) 0.7394(3) 0.0367(18) Uani 1 1 d . . . H26A H 0.7433 -0.0258 0.7064 0.044 Uiso 1 1 calc R . . C27A C 0.6404(8) -0.0343(3) 0.7756(4) 0.0435(19) Uani 1 1 d . . . H27A H 0.6121 -0.0647 0.7679 0.052 Uiso 1 1 calc R . . C28A C 0.6041(9) -0.0125(3) 0.8231(4) 0.047(2) Uani 1 1 d . . . F28A F 0.5243(6) -0.03605(18) 0.8573(2) 0.0710(16) Uani 1 1 d . . . C29A C 0.6398(8) 0.0312(3) 0.8374(3) 0.0414(19) Uani 1 1 d . . . H29A H 0.6117 0.0448 0.8703 0.050 Uiso 1 1 calc R . . C31A C 0.7689(7) 0.0638(2) 0.6106(3) 0.0299(16) Uani 1 1 d . . . C32A C 0.7721(7) 0.0806(3) 0.5539(3) 0.0374(18) Uani 1 1 d . . . H32A H 0.8530 0.0968 0.5436 0.045 Uiso 1 1 calc R . . C33A C 0.6384(8) 0.0698(3) 0.5153(4) 0.048(2) Uani 1 1 d . . . H33A H 0.6124 0.0778 0.4755 0.058 Uiso 1 1 calc R . . C34A C 0.5502(8) 0.0447(3) 0.5476(4) 0.042(2) Uani 1 1 d . . . H34A H 0.4544 0.0323 0.5328 0.050 Uiso 1 1 calc R . . C35A C 0.6282(7) 0.0411(2) 0.6050(4) 0.0349(18) Uani 1 1 d . . . H35A H 0.5934 0.0259 0.6355 0.042 Uiso 1 1 calc R . . C41A C 0.6176(9) 0.1723(3) 0.6062(4) 0.049(2) Uani 1 1 d . . . H41A H 0.7089 0.1885 0.6123 0.058 Uiso 1 1 calc R . . C42A C 0.5159(10) 0.1684(3) 0.5522(4) 0.053(2) Uani 1 1 d . . . H42A H 0.5267 0.1810 0.5161 0.064 Uiso 1 1 calc R . . C43A C 0.3968(8) 0.1422(3) 0.5632(4) 0.047(2) Uani 1 1 d . . . H43A H 0.3107 0.1341 0.5354 0.057 Uiso 1 1 calc R . . C44A C 0.4251(8) 0.1300(3) 0.6209(4) 0.046(2) Uani 1 1 d . . . H44A H 0.3622 0.1119 0.6392 0.055 Uiso 1 1 calc R . . C45A C 0.5630(8) 0.1489(2) 0.6482(4) 0.0381(18) Uani 1 1 d . . . H45A H 0.6091 0.1460 0.6879 0.046 Uiso 1 1 calc R . . C51A C 1.0390(7) 0.0343(2) 0.6671(3) 0.0310(16) Uani 1 1 d . . . C52A C 1.1306(7) 0.0333(3) 0.6238(4) 0.0387(18) Uani 1 1 d . . . H52A H 1.1124 0.0493 0.5882 0.046 Uiso 1 1 calc R . . C53A C 1.2542(7) 0.0038(3) 0.6439(4) 0.045(2) Uani 1 1 d . . . H53A H 1.3325 -0.0030 0.6238 0.054 Uiso 1 1 calc R . . C54A C 1.2399(7) -0.0129(2) 0.6971(4) 0.044(2) Uani 1 1 d . . . H54A H 1.3074 -0.0330 0.7201 0.053 Uiso 1 1 calc R . . C55A C 1.1087(7) 0.0047(2) 0.7121(3) 0.0357(17) Uani 1 1 d . . . H55A H 1.0728 -0.0020 0.7465 0.043 Uiso 1 1 calc R . . C61A C 0.8534(10) -0.0549(3) 0.6014(4) 0.053(2) Uani 1 1 d . . . H61A H 0.7611 -0.0399 0.6005 0.064 Uiso 1 1 calc R . . C62A C 0.9450(17) -0.0524(4) 0.5582(5) 0.095(4) Uani 1 1 d . . . H62A H 0.9268 -0.0359 0.5230 0.114 Uiso 1 1 calc R . . C63A C 1.0696(14) -0.0804(4) 0.5805(6) 0.079(4) Uani 1 1 d . . . H63A H 1.1505 -0.0858 0.5613 0.095 Uiso 1 1 calc R . . C64A C 1.0584(10) -0.0986(3) 0.6327(6) 0.071(3) Uani 1 1 d . . . H64A H 1.1282 -0.1179 0.6561 0.086 Uiso 1 1 calc R . . C65A C 0.9249(8) -0.0832(3) 0.6446(4) 0.050(2) Uani 1 1 d . . . H65A H 0.8869 -0.0911 0.6782 0.060 Uiso 1 1 calc R . . Fe5 Fe 1.0000 1.0000 0.0000 0.0699(6) Uani 1 2 d S . . C71 C 0.8474(14) 0.9887(4) 0.0495(8) 0.072(4) Uani 0.83 1 d P . . H71 H 0.8049 1.0117 0.0692 0.086 Uiso 0.83 1 calc PR . . C72 C 0.9660(12) 0.9705(4) 0.0742(6) 0.058(3) Uani 0.83 1 d P . . H72 H 1.0125 0.9783 0.1126 0.070 Uiso 0.83 1 calc PR . . C73 C 1.0188(17) 0.9425(5) 0.0468(8) 0.074(4) Uani 0.83 1 d P . . H73 H 1.1097 0.9277 0.0628 0.089 Uiso 0.83 1 calc PR . . C74 C 0.9527(18) 0.9341(5) -0.0011(11) 0.092(6) Uani 0.83 1 d P . . H74 H 0.9920 0.9121 -0.0234 0.110 Uiso 0.83 1 calc PR . . C75 C 0.8418(19) 0.9521(6) -0.0209(8) 0.080(5) Uani 0.83 1 d P . . H75 H 0.7951 0.9440 -0.0592 0.096 Uiso 0.83 1 calc PR . . C76 C 0.7855(18) 0.9783(6) 0.0019(10) 0.092(6) Uani 0.83 1 d P . . H76 H 0.6933 0.9915 -0.0160 0.111 Uiso 0.83 1 calc PR . . C81 C 0.002(2) 0.8577(8) 0.8076(11) 0.27(2) Uani 1 1 d D . . C82 C 0.107(3) 0.8262(9) 0.8064(12) 0.263(19) Uani 1 1 d D . . H82 H 0.0732 0.7959 0.8033 0.316 Uiso 1 1 calc R . . C83 C 0.258(3) 0.8328(7) 0.8092(8) 0.195(10) Uani 1 1 d D . . H83 H 0.3273 0.8090 0.8086 0.234 Uiso 1 1 calc R . . C84 C 0.298(2) 0.8784(5) 0.8129(7) 0.111(5) Uani 1 1 d D . . H84 H 0.3992 0.8866 0.8134 0.134 Uiso 1 1 calc R . . C85 C 0.1952(18) 0.9114(5) 0.8158(6) 0.111(5) Uani 1 1 d D . . H85 H 0.2235 0.9422 0.8171 0.133 Uiso 1 1 calc R . . C86 C 0.0523(17) 0.8995(6) 0.8167(7) 0.148(8) Uani 1 1 d D . . H86 H -0.0152 0.9221 0.8242 0.177 Uiso 1 1 calc R . . C87 C -0.1509(17) 0.8439(8) 0.8050(12) 0.233(14) Uani 1 1 d D . . H87A H -0.1975 0.8373 0.7647 0.350 Uiso 1 1 calc R . . H87B H -0.2060 0.8681 0.8198 0.350 Uiso 1 1 calc R . . H87C H -0.1530 0.8169 0.8288 0.350 Uiso 1 1 calc R . . 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 0.0271(5) 0.0324(5) 0.0295(6) -0.0031(5) 0.0095(4) -0.0025(4) Fe2 0.0232(4) 0.0306(6) 0.0341(6) 0.0051(5) 0.0075(4) 0.0003(4) B1 0.034(4) 0.022(4) 0.030(5) 0.005(4) 0.015(3) 0.004(3) N11 0.026(3) 0.027(3) 0.025(3) -0.001(3) 0.006(2) 0.000(2) C12 0.036(4) 0.033(4) 0.022(4) 0.006(3) 0.007(3) 0.000(3) C13 0.033(4) 0.051(5) 0.033(5) 0.004(4) 0.007(3) -0.008(3) C14 0.037(4) 0.036(4) 0.042(5) 0.013(4) 0.002(4) -0.007(3) C15 0.046(4) 0.034(4) 0.034(5) 0.008(4) 0.006(4) -0.001(3) C16 0.026(3) 0.038(4) 0.036(5) -0.004(4) 0.005(3) -0.001(3) N21 0.024(3) 0.028(3) 0.029(4) -0.005(3) 0.003(2) 0.001(2) C22 0.026(3) 0.040(4) 0.028(4) -0.003(3) 0.010(3) -0.002(3) C23 0.035(4) 0.047(5) 0.039(5) -0.008(4) 0.014(3) -0.002(3) C24 0.030(4) 0.043(4) 0.038(5) -0.019(4) 0.010(3) 0.000(3) C25 0.021(3) 0.032(4) 0.030(4) -0.004(3) -0.004(3) -0.001(3) C26 0.032(4) 0.025(4) 0.050(5) -0.003(4) 0.011(3) 0.004(3) C27 0.034(4) 0.039(4) 0.046(5) -0.005(4) 0.004(4) 0.003(3) C28 0.034(4) 0.032(4) 0.056(6) -0.012(4) 0.005(4) 0.004(3) F28 0.066(3) 0.043(3) 0.091(4) -0.020(3) 0.013(3) 0.021(2) C29 0.037(4) 0.058(6) 0.047(6) -0.028(5) 0.007(4) 0.000(4) C51 0.016(3) 0.035(4) 0.040(5) 0.007(3) 0.012(3) -0.002(3) C55 0.026(3) 0.041(4) 0.032(5) 0.005(3) 0.014(3) -0.002(3) C54 0.056(5) 0.044(4) 0.026(5) -0.008(4) 0.020(4) -0.017(4) C53 0.045(4) 0.043(4) 0.030(5) 0.010(4) 0.002(3) -0.002(4) C52 0.025(3) 0.030(4) 0.030(4) 0.007(3) 0.003(3) 0.002(3) C61 0.036(4) 0.048(5) 0.035(5) -0.005(4) 0.013(4) -0.009(3) C65 0.033(4) 0.039(4) 0.053(6) -0.002(4) 0.014(4) -0.009(3) C64 0.048(4) 0.043(5) 0.038(5) -0.014(4) 0.019(4) -0.010(4) C63 0.031(4) 0.053(5) 0.042(5) -0.005(4) 0.010(3) -0.016(3) C62 0.024(3) 0.049(5) 0.049(5) -0.011(4) 0.008(3) -0.010(3) C31 0.029(3) 0.030(4) 0.019(4) 0.000(3) 0.008(3) -0.001(3) C35 0.030(4) 0.029(4) 0.030(4) 0.002(3) 0.010(3) 0.003(3) C34 0.023(3) 0.045(4) 0.035(5) 0.004(4) 0.001(3) 0.002(3) C33 0.027(3) 0.039(4) 0.036(5) -0.005(4) 0.001(3) -0.004(3) C32 0.025(3) 0.033(4) 0.039(5) -0.006(3) 0.002(3) -0.002(3) C41 0.027(4) 0.047(5) 0.038(5) 0.011(4) 0.006(3) 0.004(3) C45 0.039(4) 0.040(4) 0.038(5) 0.013(4) 0.013(3) 0.002(3) C44 0.037(4) 0.054(5) 0.045(5) 0.031(4) 0.017(4) 0.003(4) C43 0.037(4) 0.044(5) 0.067(7) 0.012(5) 0.020(4) -0.014(4) C42 0.033(4) 0.033(4) 0.060(6) 0.006(4) 0.012(4) -0.001(3) Fe1A 0.0267(5) 0.0385(6) 0.0268(6) 0.0007(5) 0.0048(4) 0.0005(4) Fe2A 0.0333(5) 0.0385(6) 0.0450(8) -0.0134(6) 0.0160(5) -0.0048(5) B1A 0.032(4) 0.035(4) 0.027(5) 0.000(4) 0.010(4) -0.003(3) N11A 0.026(3) 0.032(3) 0.026(3) 0.000(3) 0.006(2) 0.002(2) C12A 0.028(3) 0.030(4) 0.025(4) 0.003(3) -0.003(3) 0.004(3) C13A 0.043(4) 0.030(4) 0.032(5) -0.008(3) 0.002(3) 0.004(3) C14A 0.040(4) 0.036(4) 0.053(6) -0.003(4) 0.003(4) -0.008(3) C15A 0.046(4) 0.045(5) 0.035(5) 0.017(4) 0.008(4) -0.009(4) C16A 0.026(3) 0.038(4) 0.028(4) 0.004(3) 0.006(3) 0.003(3) N21A 0.029(3) 0.029(3) 0.017(3) -0.005(3) 0.005(2) 0.000(2) C22A 0.023(3) 0.040(4) 0.021(4) 0.001(3) 0.002(3) 0.003(3) C23A 0.032(3) 0.041(4) 0.028(4) -0.009(4) 0.003(3) -0.001(3) C24A 0.028(3) 0.036(4) 0.024(4) 0.002(3) 0.002(3) -0.005(3) C25A 0.031(4) 0.041(4) 0.021(4) 0.002(4) 0.001(3) -0.002(3) C26A 0.035(4) 0.038(4) 0.038(5) -0.003(4) 0.008(3) -0.001(3) C27A 0.048(4) 0.038(4) 0.046(5) 0.003(4) 0.012(4) -0.012(4) C28A 0.050(4) 0.055(5) 0.040(5) 0.012(4) 0.017(4) -0.019(4) F28A 0.092(4) 0.080(4) 0.052(3) 0.003(3) 0.039(3) -0.040(3) C29A 0.037(4) 0.056(5) 0.034(5) 0.001(4) 0.013(3) -0.005(4) C31A 0.029(3) 0.037(4) 0.024(4) 0.001(3) 0.005(3) 0.001(3) C32A 0.031(4) 0.057(5) 0.025(4) -0.006(4) 0.009(3) 0.001(3) C33A 0.035(4) 0.082(6) 0.024(5) -0.008(4) -0.005(3) 0.018(4) C34A 0.027(4) 0.051(5) 0.044(6) -0.015(4) -0.001(4) 0.000(3) C35A 0.032(4) 0.032(4) 0.040(5) 0.000(4) 0.007(3) 0.006(3) C41A 0.051(5) 0.038(5) 0.056(6) -0.004(4) 0.006(4) -0.003(4) C42A 0.074(6) 0.040(5) 0.043(6) 0.006(4) 0.006(5) 0.019(4) C43A 0.035(4) 0.053(5) 0.046(6) -0.004(4) -0.011(4) 0.011(4) C44A 0.027(4) 0.067(6) 0.044(6) -0.018(5) 0.011(4) 0.009(4) C45A 0.038(4) 0.040(4) 0.034(5) -0.008(4) 0.002(3) 0.016(3) C51A 0.030(3) 0.034(4) 0.032(4) -0.008(4) 0.013(3) -0.012(3) C52A 0.036(4) 0.039(4) 0.044(5) -0.004(4) 0.014(4) -0.015(3) C53A 0.026(4) 0.042(4) 0.072(7) -0.010(5) 0.019(4) -0.007(3) C54A 0.024(3) 0.040(5) 0.066(6) -0.010(4) 0.005(4) 0.005(3) C55A 0.038(4) 0.037(4) 0.030(4) -0.001(4) 0.002(3) 0.001(3) C61A 0.054(5) 0.046(5) 0.056(6) -0.014(5) 0.002(5) -0.009(4) C62A 0.149(12) 0.092(9) 0.036(7) -0.015(6) -0.004(7) -0.077(9) C63A 0.085(8) 0.079(8) 0.086(10) -0.053(7) 0.048(7) -0.039(6) C64A 0.049(5) 0.051(6) 0.110(10) -0.027(7) 0.004(6) -0.003(4) C65A 0.036(4) 0.045(5) 0.071(7) -0.007(5) 0.015(4) -0.008(4) Fe5 0.0627(11) 0.0511(11) 0.0983(18) 0.0273(13) 0.0212(11) -0.0174(10) C71 0.049(7) 0.053(8) 0.113(13) 0.040(8) 0.017(7) -0.001(6) C72 0.045(6) 0.050(7) 0.088(10) 0.023(7) 0.034(6) -0.002(5) C73 0.064(9) 0.063(9) 0.099(13) 0.009(9) 0.027(9) -0.019(7) C74 0.051(9) 0.073(10) 0.16(2) 0.014(12) 0.051(10) -0.016(8) C75 0.065(10) 0.070(10) 0.111(14) 0.011(10) 0.027(10) -0.022(8) C76 0.058(9) 0.086(12) 0.132(18) 0.044(12) 0.017(11) -0.031(9) C81 0.136(18) 0.31(3) 0.30(3) 0.24(3) -0.11(2) -0.11(2) C82 0.26(3) 0.25(3) 0.22(3) 0.04(2) -0.11(3) -0.18(3) C83 0.25(3) 0.23(3) 0.075(13) -0.048(16) -0.017(15) -0.01(2) C84 0.167(15) 0.082(9) 0.097(12) -0.026(9) 0.057(11) -0.036(10) C85 0.152(14) 0.090(10) 0.081(11) 0.022(8) 0.001(9) -0.026(10) C86 0.112(11) 0.193(18) 0.118(13) 0.090(13) -0.027(9) -0.076(12) C87 0.077(10) 0.26(2) 0.33(3) 0.12(2) -0.033(14) -0.051(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 C54 2.024(7) . ? Fe1 C53 2.033(8) . ? Fe1 C64 2.035(7) . ? Fe1 C55 2.037(6) . ? Fe1 C65 2.043(8) . ? Fe1 C61 2.044(8) . ? Fe1 C52 2.044(7) . ? Fe1 C63 2.051(7) . ? Fe1 C62 2.052(7) . ? Fe1 C51 2.086(7) . ? Fe2 C35 2.023(7) . ? Fe2 C45 2.024(8) . ? Fe2 C34 2.026(7) . ? Fe2 C44 2.032(8) . ? Fe2 C43 2.039(8) . ? Fe2 C33 2.046(8) . ? Fe2 C32 2.046(8) . ? Fe2 C41 2.047(7) . ? Fe2 C42 2.056(8) . ? Fe2 C31 2.073(7) . ? B1 N21 1.573(9) . ? B1 C51 1.586(11) . ? B1 N11 1.611(9) . ? B1 C31 1.629(9) . ? N11 C12 1.349(8) . ? N11 C16 1.350(8) . ? C12 C13 1.382(10) . ? C12 C22 1.463(9) . ? C13 C14 1.377(10) . ? C13 H13 0.9500 . ? C14 C15 1.372(11) . ? C14 H14 0.9500 . ? C15 C16 1.382(10) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? N21 C22 1.363(9) . ? N21 C25 1.368(8) . ? C22 C23 1.372(10) . ? C23 C24 1.443(11) . ? C23 H23 0.9500 . ? C24 C29 1.403(10) . ? C24 C25 1.414(10) . ? C25 C26 1.382(10) . ? C26 C27 1.373(10) . ? C26 H26 0.9500 . ? C27 C28 1.401(11) . ? C27 H27 0.9500 . ? C28 C29 1.357(12) . ? C28 F28 1.372(8) . ? C29 H29 0.9500 . ? C51 C52 1.427(9) . ? C51 C55 1.430(10) . ? C55 C54 1.417(10) . ? C55 H55 0.9500 . ? C54 C53 1.397(11) . ? C54 H54 0.9500 . ? C53 C52 1.412(10) . ? C53 H53 0.9500 . ? C52 H52 0.9500 . ? C61 C62 1.403(11) . ? C61 C65 1.424(10) . ? C61 H61 0.9500 . ? C65 C64 1.403(11) . ? C65 H65 0.9500 . ? C64 C63 1.424(11) . ? C64 H64 0.9500 . ? C63 C62 1.411(11) . ? C63 H63 0.9500 . ? C62 H62 0.9500 . ? C31 C32 1.426(9) . ? C31 C35 1.429(9) . ? C35 C34 1.400(9) . ? C35 H35 0.9500 . ? C34 C33 1.418(10) . ? C34 H34 0.9500 . ? C33 C32 1.406(9) . ? C33 H33 0.9500 . ? C32 H32 0.9500 . ? C41 C42 1.407(10) . ? C41 C45 1.413(10) . ? C41 H41 0.9500 . ? C45 C44 1.425(10) . ? C45 H45 0.9500 . ? C44 C43 1.391(12) . ? C44 H44 0.9500 . ? C43 C42 1.410(10) . ? C43 H43 0.9500 . ? C42 H42 0.9500 . ? Fe1A C34A 2.018(7) . ? Fe1A C44A 2.021(7) . ? Fe1A C43A 2.027(7) . ? Fe1A C33A 2.035(8) . ? Fe1A C35A 2.035(7) . ? Fe1A C42A 2.036(8) . ? Fe1A C41A 2.037(8) . ? Fe1A C45A 2.048(7) . ? Fe1A C32A 2.061(7) . ? Fe1A C31A 2.079(7) . ? Fe2A C63A 2.006(10) . ? Fe2A C53A 2.024(7) . ? Fe2A C54A 2.031(8) . ? Fe2A C52A 2.031(7) . ? Fe2A C61A 2.034(8) . ? Fe2A C65A 2.035(8) . ? Fe2A C62A 2.036(10) . ? Fe2A C55A 2.037(7) . ? Fe2A C64A 2.044(9) . ? Fe2A C51A 2.066(7) . ? B1A N21A 1.532(10) . ? B1A C51A 1.612(10) . ? B1A C31A 1.616(10) . ? B1A N11A 1.632(10) . ? N11A C16A 1.342(8) . ? N11A C12A 1.350(9) . ? C12A C13A 1.394(9) . ? C12A C22A 1.433(9) . ? C13A C14A 1.365(11) . ? C13A H13A 0.9500 . ? C14A C15A 1.368(11) . ? C14A H14A 0.9500 . ? C15A C16A 1.370(10) . ? C15A H15A 0.9500 . ? C16A H16A 0.9500 . ? N21A C22A 1.378(8) . ? N21A C25A 1.386(8) . ? C22A C23A 1.396(10) . ? C23A C24A 1.406(9) . ? C23A H23A 0.9500 . ? C24A C29A 1.412(10) . ? C24A C25A 1.434(10) . ? C25A C26A 1.384(10) . ? C26A C27A 1.383(10) . ? C26A H26A 0.9500 . ? C27A C28A 1.386(11) . ? C27A H27A 0.9500 . ? C28A C29A 1.366(11) . ? C28A F28A 1.376(8) . ? C29A H29A 0.9500 . ? C31A C32A 1.431(10) . ? C31A C35A 1.435(9) . ? C32A C33A 1.409(10) . ? C32A H32A 0.9500 . ? C33A C34A 1.422(11) . ? C33A H33A 0.9500 . ? C34A C35A 1.404(10) . ? C34A H34A 0.9500 . ? C35A H35A 0.9500 . ? C41A C45A 1.377(12) . ? C41A C42A 1.426(12) . ? C41A H41A 0.9500 . ? C42A C43A 1.400(12) . ? C42A H42A 0.9500 . ? C43A C44A 1.378(12) . ? C43A H43A 0.9500 . ? C44A C45A 1.414(10) . ? C44A H44A 0.9500 . ? C45A H45A 0.9500 . ? C51A C55A 1.427(10) . ? C51A C52A 1.436(9) . ? C52A C53A 1.435(10) . ? C52A H52A 0.9500 . ? C53A C54A 1.376(12) . ? C53A H53A 0.9500 . ? C54A C55A 1.412(9) . ? C54A H54A 0.9500 . ? C55A H55A 0.9500 . ? C61A C65A 1.382(12) . ? C61A C62A 1.437(15) . ? C61A H61A 0.9500 . ? C62A C63A 1.425(17) . ? C62A H62A 0.9500 . ? C63A C64A 1.363(16) . ? C63A H63A 0.9500 . ? C64A C65A 1.380(12) . ? C64A H64A 0.9500 . ? C65A H65A 0.9500 . ? Fe5 C71 2.007(14) . ? Fe5 C71 2.007(14) 3_775 ? Fe5 C74 2.008(14) 3_775 ? Fe5 C74 2.008(14) . ? Fe5 C75 2.021(14) . ? Fe5 C75 2.021(14) 3_775 ? Fe5 C73 2.024(15) 3_775 ? Fe5 C73 2.024(15) . ? Fe5 C72 2.028(12) . ? Fe5 C72 2.028(12) 3_775 ? Fe5 C76 2.069(14) . ? Fe5 C76 2.069(14) 3_775 ? C71 C76 1.19(2) . ? C71 C72 1.249(15) . ? C71 C75 1.97(3) . ? C71 H71 0.9500 . ? C72 C73 1.208(17) . ? C72 H72 0.9500 . ? C73 C74 1.20(2) . ? C73 H73 0.9500 . ? C74 C75 1.160(19) . ? C74 C76 2.03(2) . ? C74 H74 0.9500 . ? C75 C76 1.12(2) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C81 C86 1.328(16) . ? C81 C82 1.342(18) . ? C81 C87 1.45(2) . ? C82 C83 1.381(17) . ? C82 H82 0.9500 . ? C83 C84 1.406(16) . ? C83 H83 0.9500 . ? C84 C85 1.371(19) . ? C84 H84 0.9500 . ? C85 C86 1.356(14) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? 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 C54 Fe1 C53 40.3(3) . . ? C54 Fe1 C64 107.0(3) . . ? C53 Fe1 C64 127.0(3) . . ? C54 Fe1 C55 40.8(3) . . ? C53 Fe1 C55 68.0(3) . . ? C64 Fe1 C55 118.1(3) . . ? C54 Fe1 C65 128.5(3) . . ? C53 Fe1 C65 165.4(3) . . ? C64 Fe1 C65 40.3(3) . . ? C55 Fe1 C65 109.6(3) . . ? C54 Fe1 C61 167.8(3) . . ? C53 Fe1 C61 151.5(3) . . ? C64 Fe1 C61 68.2(3) . . ? C55 Fe1 C61 130.4(3) . . ? C65 Fe1 C61 40.8(3) . . ? C54 Fe1 C52 67.9(3) . . ? C53 Fe1 C52 40.5(3) . . ? C64 Fe1 C52 165.6(3) . . ? C55 Fe1 C52 67.6(3) . . ? C65 Fe1 C52 153.2(3) . . ? C61 Fe1 C52 119.4(3) . . ? C54 Fe1 C63 116.7(3) . . ? C53 Fe1 C63 107.0(3) . . ? C64 Fe1 C63 40.8(3) . . ? C55 Fe1 C63 151.1(3) . . ? C65 Fe1 C63 67.8(3) . . ? C61 Fe1 C63 67.6(3) . . ? C52 Fe1 C63 128.1(3) . . ? C54 Fe1 C62 150.1(3) . . ? C53 Fe1 C62 117.5(3) . . ? C64 Fe1 C62 68.3(3) . . ? C55 Fe1 C62 167.8(3) . . ? C65 Fe1 C62 67.9(3) . . ? C61 Fe1 C62 40.1(3) . . ? C52 Fe1 C62 109.0(3) . . ? C63 Fe1 C62 40.2(3) . . ? C54 Fe1 C51 68.8(3) . . ? C53 Fe1 C51 68.6(3) . . ? C64 Fe1 C51 152.1(3) . . ? C55 Fe1 C51 40.6(3) . . ? C65 Fe1 C51 119.7(3) . . ? C61 Fe1 C51 109.8(3) . . ? C52 Fe1 C51 40.4(2) . . ? C63 Fe1 C51 166.4(3) . . ? C62 Fe1 C51 129.3(3) . . ? C35 Fe2 C45 108.9(3) . . ? C35 Fe2 C34 40.5(3) . . ? C45 Fe2 C34 125.6(3) . . ? C35 Fe2 C44 120.6(3) . . ? C45 Fe2 C44 41.1(3) . . ? C34 Fe2 C44 106.5(3) . . ? C35 Fe2 C43 153.8(3) . . ? C45 Fe2 C43 68.3(3) . . ? C34 Fe2 C43 118.5(3) . . ? C44 Fe2 C43 40.0(3) . . ? C35 Fe2 C33 67.2(3) . . ? C45 Fe2 C33 163.1(3) . . ? C34 Fe2 C33 40.8(3) . . ? C44 Fe2 C33 125.3(3) . . ? C43 Fe2 C33 107.5(3) . . ? C35 Fe2 C32 67.4(3) . . ? C45 Fe2 C32 155.3(3) . . ? C34 Fe2 C32 68.7(3) . . ? C44 Fe2 C32 162.3(3) . . ? C43 Fe2 C32 126.1(3) . . ? C33 Fe2 C32 40.2(3) . . ? C35 Fe2 C41 128.3(3) . . ? C45 Fe2 C41 40.6(3) . . ? C34 Fe2 C41 164.1(3) . . ? C44 Fe2 C41 68.0(3) . . ? C43 Fe2 C41 67.6(3) . . ? C33 Fe2 C41 154.5(3) . . ? C32 Fe2 C41 121.1(3) . . ? C35 Fe2 C42 165.0(3) . . ? C45 Fe2 C42 68.3(3) . . ? C34 Fe2 C42 153.3(3) . . ? C44 Fe2 C42 67.7(3) . . ? C43 Fe2 C42 40.3(3) . . ? C33 Fe2 C42 119.8(3) . . ? C32 Fe2 C42 108.6(3) . . ? C41 Fe2 C42 40.1(3) . . ? C35 Fe2 C31 40.8(2) . . ? C45 Fe2 C31 120.5(3) . . ? C34 Fe2 C31 69.4(3) . . ? C44 Fe2 C31 155.5(3) . . ? C43 Fe2 C31 163.5(3) . . ? C33 Fe2 C31 68.2(3) . . ? C32 Fe2 C31 40.5(3) . . ? C41 Fe2 C31 109.0(3) . . ? C42 Fe2 C31 126.8(3) . . ? N21 B1 C51 113.1(5) . . ? N21 B1 N11 94.7(5) . . ? C51 B1 N11 112.8(5) . . ? N21 B1 C31 110.0(5) . . ? C51 B1 C31 115.0(6) . . ? N11 B1 C31 109.5(5) . . ? C12 N11 C16 119.7(6) . . ? C12 N11 B1 113.5(5) . . ? C16 N11 B1 126.8(6) . . ? N11 C12 C13 121.1(6) . . ? N11 C12 C22 108.9(6) . . ? C13 C12 C22 129.9(7) . . ? C14 C13 C12 119.5(7) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C15 C14 C13 119.0(7) . . ? C15 C14 H14 120.5 . . ? C13 C14 H14 120.5 . . ? C14 C15 C16 120.1(7) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? N11 C16 C15 120.6(7) . . ? N11 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C22 N21 C25 107.3(6) . . ? C22 N21 B1 114.0(5) . . ? C25 N21 B1 138.4(6) . . ? N21 C22 C23 112.4(6) . . ? N21 C22 C12 108.9(6) . . ? C23 C22 C12 138.7(7) . . ? C22 C23 C24 104.7(7) . . ? C22 C23 H23 127.6 . . ? C24 C23 H23 127.6 . . ? C29 C24 C25 119.1(8) . . ? C29 C24 C23 134.1(7) . . ? C25 C24 C23 106.8(6) . . ? N21 C25 C26 130.0(7) . . ? N21 C25 C24 108.8(6) . . ? C26 C25 C24 121.2(6) . . ? C27 C26 C25 119.8(7) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C26 C27 C28 118.0(8) . . ? C26 C27 H27 121.0 . . ? C28 C27 H27 121.0 . . ? C29 C28 F28 118.7(8) . . ? C29 C28 C27 124.3(7) . . ? F28 C28 C27 117.0(8) . . ? C28 C29 C24 117.6(8) . . ? C28 C29 H29 121.2 . . ? C24 C29 H29 121.2 . . ? C52 C51 C55 105.2(6) . . ? C52 C51 B1 125.8(6) . . ? C55 C51 B1 128.7(6) . . ? C52 C51 Fe1 68.2(4) . . ? C55 C51 Fe1 67.9(4) . . ? B1 C51 Fe1 132.9(5) . . ? C54 C55 C51 109.3(6) . . ? C54 C55 Fe1 69.1(4) . . ? C51 C55 Fe1 71.6(4) . . ? C54 C55 H55 125.4 . . ? C51 C55 H55 125.4 . . ? Fe1 C55 H55 125.6 . . ? C53 C54 C55 108.0(7) . . ? C53 C54 Fe1 70.2(4) . . ? C55 C54 Fe1 70.1(4) . . ? C53 C54 H54 126.0 . . ? C55 C54 H54 126.0 . . ? Fe1 C54 H54 125.3 . . ? C54 C53 C52 107.9(7) . . ? C54 C53 Fe1 69.5(4) . . ? C52 C53 Fe1 70.2(4) . . ? C54 C53 H53 126.0 . . ? C52 C53 H53 126.0 . . ? Fe1 C53 H53 125.8 . . ? C53 C52 C51 109.6(6) . . ? C53 C52 Fe1 69.3(4) . . ? C51 C52 Fe1 71.4(4) . . ? C53 C52 H52 125.2 . . ? C51 C52 H52 125.2 . . ? Fe1 C52 H52 125.7 . . ? C62 C61 C65 108.0(7) . . ? C62 C61 Fe1 70.3(4) . . ? C65 C61 Fe1 69.6(4) . . ? C62 C61 H61 126.0 . . ? C65 C61 H61 126.0 . . ? Fe1 C61 H61 125.7 . . ? C64 C65 C61 108.1(7) . . ? C64 C65 Fe1 69.6(5) . . ? C61 C65 Fe1 69.7(4) . . ? C64 C65 H65 126.0 . . ? C61 C65 H65 126.0 . . ? Fe1 C65 H65 126.4 . . ? C65 C64 C63 107.7(7) . . ? C65 C64 Fe1 70.2(4) . . ? C63 C64 Fe1 70.2(4) . . ? C65 C64 H64 126.1 . . ? C63 C64 H64 126.1 . . ? Fe1 C64 H64 125.1 . . ? C62 C63 C64 108.0(7) . . ? C62 C63 Fe1 69.9(4) . . ? C64 C63 Fe1 69.0(4) . . ? C62 C63 H63 126.0 . . ? C64 C63 H63 126.0 . . ? Fe1 C63 H63 126.6 . . ? C61 C62 C63 108.1(7) . . ? C61 C62 Fe1 69.7(4) . . ? C63 C62 Fe1 69.8(4) . . ? C61 C62 H62 125.9 . . ? C63 C62 H62 125.9 . . ? Fe1 C62 H62 126.2 . . ? C32 C31 C35 104.6(5) . . ? C32 C31 B1 128.1(6) . . ? C35 C31 B1 127.1(6) . . ? C32 C31 Fe2 68.8(4) . . ? C35 C31 Fe2 67.7(4) . . ? B1 C31 Fe2 131.0(5) . . ? C34 C35 C31 111.2(6) . . ? C34 C35 Fe2 69.9(4) . . ? C31 C35 Fe2 71.4(4) . . ? C34 C35 H35 124.4 . . ? C31 C35 H35 124.4 . . ? Fe2 C35 H35 125.9 . . ? C35 C34 C33 106.1(6) . . ? C35 C34 Fe2 69.7(4) . . ? C33 C34 Fe2 70.4(4) . . ? C35 C34 H34 127.0 . . ? C33 C34 H34 127.0 . . ? Fe2 C34 H34 124.6 . . ? C32 C33 C34 108.8(6) . . ? C32 C33 Fe2 69.9(4) . . ? C34 C33 Fe2 68.8(4) . . ? C32 C33 H33 125.6 . . ? C34 C33 H33 125.6 . . ? Fe2 C33 H33 127.2 . . ? C33 C32 C31 109.3(6) . . ? C33 C32 Fe2 69.9(4) . . ? C31 C32 Fe2 70.7(4) . . ? C33 C32 H32 125.4 . . ? C31 C32 H32 125.4 . . ? Fe2 C32 H32 125.6 . . ? C42 C41 C45 108.6(6) . . ? C42 C41 Fe2 70.3(4) . . ? C45 C41 Fe2 68.8(4) . . ? C42 C41 H41 125.7 . . ? C45 C41 H41 125.7 . . ? Fe2 C41 H41 126.7 . . ? C41 C45 C44 106.9(7) . . ? C41 C45 Fe2 70.6(5) . . ? C44 C45 Fe2 69.7(5) . . ? C41 C45 H45 126.5 . . ? C44 C45 H45 126.5 . . ? Fe2 C45 H45 124.8 . . ? C43 C44 C45 108.2(7) . . ? C43 C44 Fe2 70.3(5) . . ? C45 C44 Fe2 69.2(4) . . ? C43 C44 H44 125.9 . . ? C45 C44 H44 125.9 . . ? Fe2 C44 H44 126.2 . . ? C44 C43 C42 108.8(7) . . ? C44 C43 Fe2 69.8(4) . . ? C42 C43 Fe2 70.5(4) . . ? C44 C43 H43 125.6 . . ? C42 C43 H43 125.6 . . ? Fe2 C43 H43 125.7 . . ? C41 C42 C43 107.5(7) . . ? C41 C42 Fe2 69.6(4) . . ? C43 C42 Fe2 69.2(4) . . ? C41 C42 H42 126.3 . . ? C43 C42 H42 126.3 . . ? Fe2 C42 H42 126.5 . . ? C34A Fe1A C44A 114.0(3) . . ? C34A Fe1A C43A 108.0(3) . . ? C44A Fe1A C43A 39.8(3) . . ? C34A Fe1A C33A 41.1(3) . . ? C44A Fe1A C33A 145.7(3) . . ? C43A Fe1A C33A 114.9(3) . . ? C34A Fe1A C35A 40.5(3) . . ? C44A Fe1A C35A 108.6(3) . . ? C43A Fe1A C35A 131.2(3) . . ? C33A Fe1A C35A 68.6(4) . . ? C34A Fe1A C42A 131.6(3) . . ? C44A Fe1A C42A 67.7(4) . . ? C43A Fe1A C42A 40.3(3) . . ? C33A Fe1A C42A 108.9(4) . . ? C35A Fe1A C42A 170.2(3) . . ? C34A Fe1A C41A 172.3(4) . . ? C44A Fe1A C41A 67.0(4) . . ? C43A Fe1A C41A 67.5(3) . . ? C33A Fe1A C41A 134.0(4) . . ? C35A Fe1A C41A 147.2(3) . . ? C42A Fe1A C41A 41.0(3) . . ? C34A Fe1A C45A 146.0(3) . . ? C44A Fe1A C45A 40.7(3) . . ? C43A Fe1A C45A 67.8(3) . . ? C33A Fe1A C45A 172.5(3) . . ? C35A Fe1A C45A 115.4(3) . . ? C42A Fe1A C45A 68.2(3) . . ? C41A Fe1A C45A 39.4(3) . . ? C34A Fe1A C32A 67.6(3) . . ? C44A Fe1A C32A 172.3(3) . . ? C43A Fe1A C32A 147.7(3) . . ? C33A Fe1A C32A 40.2(3) . . ? C35A Fe1A C32A 67.4(3) . . ? C42A Fe1A C32A 117.3(4) . . ? C41A Fe1A C32A 112.5(3) . . ? C45A Fe1A C32A 134.1(3) . . ? C34A Fe1A C31A 68.8(3) . . ? C44A Fe1A C31A 132.3(3) . . ? C43A Fe1A C31A 170.5(3) . . ? C33A Fe1A C31A 69.0(3) . . ? C35A Fe1A C31A 40.8(3) . . ? C42A Fe1A C31A 148.2(3) . . ? C41A Fe1A C31A 116.7(3) . . ? C45A Fe1A C31A 109.5(3) . . ? C32A Fe1A C31A 40.4(3) . . ? C63A Fe2A C53A 106.1(4) . . ? C63A Fe2A C54A 120.8(5) . . ? C53A Fe2A C54A 39.7(3) . . ? C63A Fe2A C52A 122.9(4) . . ? C53A Fe2A C52A 41.4(3) . . ? C54A Fe2A C52A 68.2(3) . . ? C63A Fe2A C61A 67.9(4) . . ? C53A Fe2A C61A 160.8(4) . . ? C54A Fe2A C61A 159.2(4) . . ? C52A Fe2A C61A 125.3(3) . . ? C63A Fe2A C65A 65.6(4) . . ? C53A Fe2A C65A 156.0(3) . . ? C54A Fe2A C65A 123.2(4) . . ? C52A Fe2A C65A 162.1(3) . . ? C61A Fe2A C65A 39.7(3) . . ? C63A Fe2A C62A 41.3(5) . . ? C53A Fe2A C62A 122.1(5) . . ? C54A Fe2A C62A 157.0(5) . . ? C52A Fe2A C62A 107.4(4) . . ? C61A Fe2A C62A 41.3(4) . . ? C65A Fe2A C62A 67.7(4) . . ? C63A Fe2A C55A 157.0(5) . . ? C53A Fe2A C55A 68.0(3) . . ? C54A Fe2A C55A 40.6(3) . . ? C52A Fe2A C55A 68.4(3) . . ? C61A Fe2A C55A 124.7(3) . . ? C65A Fe2A C55A 110.2(4) . . ? C62A Fe2A C55A 160.7(5) . . ? C63A Fe2A C64A 39.3(5) . . ? C53A Fe2A C64A 119.6(3) . . ? C54A Fe2A C64A 105.8(4) . . ? C52A Fe2A C64A 156.7(4) . . ? C61A Fe2A C64A 68.0(4) . . ? C65A Fe2A C64A 39.5(4) . . ? C62A Fe2A C64A 68.9(5) . . ? C55A Fe2A C64A 122.7(4) . . ? C63A Fe2A C51A 160.2(5) . . ? C53A Fe2A C51A 69.2(3) . . ? C54A Fe2A C51A 68.5(3) . . ? C52A Fe2A C51A 41.0(3) . . ? C61A Fe2A C51A 110.0(3) . . ? C65A Fe2A C51A 126.3(3) . . ? C62A Fe2A C51A 123.8(5) . . ? C55A Fe2A C51A 40.7(3) . . ? C64A Fe2A C51A 159.9(5) . . ? N21A B1A C51A 114.5(6) . . ? N21A B1A C31A 112.9(5) . . ? C51A B1A C31A 114.3(6) . . ? N21A B1A N11A 95.9(5) . . ? C51A B1A N11A 108.1(5) . . ? C31A B1A N11A 109.3(6) . . ? C16A N11A C12A 120.5(6) . . ? C16A N11A B1A 128.1(6) . . ? C12A N11A B1A 111.4(6) . . ? N11A C12A C13A 120.1(7) . . ? N11A C12A C22A 109.6(6) . . ? C13A C12A C22A 130.3(7) . . ? C14A C13A C12A 118.7(7) . . ? C14A C13A H13A 120.7 . . ? C12A C13A H13A 120.7 . . ? C13A C14A C15A 120.6(7) . . ? C13A C14A H14A 119.7 . . ? C15A C14A H14A 119.7 . . ? C14A C15A C16A 119.2(7) . . ? C14A C15A H15A 120.4 . . ? C16A C15A H15A 120.4 . . ? N11A C16A C15A 120.9(7) . . ? N11A C16A H16A 119.6 . . ? C15A C16A H16A 119.6 . . ? C22A N21A C25A 106.9(6) . . ? C22A N21A B1A 113.2(5) . . ? C25A N21A B1A 139.6(6) . . ? N21A C22A C23A 112.2(6) . . ? N21A C22A C12A 109.7(6) . . ? C23A C22A C12A 138.1(7) . . ? C22A C23A C24A 104.7(6) . . ? C22A C23A H23A 127.6 . . ? C24A C23A H23A 127.6 . . ? C23A C24A C29A 133.6(7) . . ? C23A C24A C25A 108.6(6) . . ? C29A C24A C25A 117.7(7) . . ? C26A C25A N21A 129.7(7) . . ? C26A C25A C24A 122.7(7) . . ? N21A C25A C24A 107.6(6) . . ? C27A C26A C25A 117.8(7) . . ? C27A C26A H26A 121.1 . . ? C25A C26A H26A 121.1 . . ? C26A C27A C28A 119.8(7) . . ? C26A C27A H27A 120.1 . . ? C28A C27A H27A 120.1 . . ? C29A C28A F28A 117.9(8) . . ? C29A C28A C27A 124.1(7) . . ? F28A C28A C27A 117.9(7) . . ? C28A C29A C24A 117.8(7) . . ? C28A C29A H29A 121.1 . . ? C24A C29A H29A 121.1 . . ? C32A C31A C35A 105.0(6) . . ? C32A C31A B1A 129.0(6) . . ? C35A C31A B1A 125.9(6) . . ? C32A C31A Fe1A 69.1(4) . . ? C35A C31A Fe1A 67.9(4) . . ? B1A C31A Fe1A 129.9(5) . . ? C33A C32A C31A 110.4(7) . . ? C33A C32A Fe1A 68.9(4) . . ? C31A C32A Fe1A 70.5(4) . . ? C33A C32A H32A 124.8 . . ? C31A C32A H32A 124.8 . . ? Fe1A C32A H32A 127.5 . . ? C32A C33A C34A 106.6(7) . . ? C32A C33A Fe1A 70.9(5) . . ? C34A C33A Fe1A 68.8(4) . . ? C32A C33A H33A 126.7 . . ? C34A C33A H33A 126.7 . . ? Fe1A C33A H33A 125.2 . . ? C35A C34A C33A 108.6(6) . . ? C35A C34A Fe1A 70.4(4) . . ? C33A C34A Fe1A 70.1(5) . . ? C35A C34A H34A 125.7 . . ? C33A C34A H34A 125.7 . . ? Fe1A C34A H34A 125.4 . . ? C34A C35A C31A 109.3(7) . . ? C34A C35A Fe1A 69.1(4) . . ? C31A C35A Fe1A 71.3(4) . . ? C34A C35A H35A 125.4 . . ? C31A C35A H35A 125.4 . . ? Fe1A C35A H35A 125.9 . . ? C45A C41A C42A 109.5(8) . . ? C45A C41A Fe1A 70.7(5) . . ? C42A C41A Fe1A 69.5(5) . . ? C45A C41A H41A 125.2 . . ? C42A C41A H41A 125.2 . . ? Fe1A C41A H41A 126.1 . . ? C43A C42A C41A 106.0(8) . . ? C43A C42A Fe1A 69.5(5) . . ? C41A C42A Fe1A 69.6(5) . . ? C43A C42A H42A 127.0 . . ? C41A C42A H42A 127.0 . . ? Fe1A C42A H42A 125.6 . . ? C44A C43A C42A 108.8(7) . . ? C44A C43A Fe1A 69.9(4) . . ? C42A C43A Fe1A 70.2(4) . . ? C44A C43A H43A 125.6 . . ? C42A C43A H43A 125.6 . . ? Fe1A C43A H43A 125.9 . . ? C43A C44A C45A 108.9(8) . . ? C43A C44A Fe1A 70.3(5) . . ? C45A C44A Fe1A 70.7(4) . . ? C43A C44A H44A 125.5 . . ? C45A C44A H44A 125.5 . . ? Fe1A C44A H44A 125.0 . . ? C41A C45A C44A 106.7(8) . . ? C41A C45A Fe1A 69.9(5) . . ? C44A C45A Fe1A 68.6(4) . . ? C41A C45A H45A 126.6 . . ? C44A C45A H45A 126.6 . . ? Fe1A C45A H45A 126.4 . . ? C55A C51A C52A 106.0(6) . . ? C55A C51A B1A 126.3(6) . . ? C52A C51A B1A 127.4(7) . . ? C55A C51A Fe2A 68.6(4) . . ? C52A C51A Fe2A 68.2(4) . . ? B1A C51A Fe2A 132.6(5) . . ? C53A C52A C51A 108.0(7) . . ? C53A C52A Fe2A 69.0(4) . . ? C51A C52A Fe2A 70.8(4) . . ? C53A C52A H52A 126.0 . . ? C51A C52A H52A 126.0 . . ? Fe2A C52A H52A 125.8 . . ? C54A C53A C52A 108.1(7) . . ? C54A C53A Fe2A 70.4(4) . . ? C52A C53A Fe2A 69.6(4) . . ? C54A C53A H53A 125.9 . . ? C52A C53A H53A 125.9 . . ? Fe2A C53A H53A 125.6 . . ? C53A C54A C55A 109.1(7) . . ? C53A C54A Fe2A 69.9(5) . . ? C55A C54A Fe2A 69.9(4) . . ? C53A C54A H54A 125.4 . . ? C55A C54A H54A 125.4 . . ? Fe2A C54A H54A 126.4 . . ? C54A C55A C51A 108.7(7) . . ? C54A C55A Fe2A 69.5(4) . . ? C51A C55A Fe2A 70.7(4) . . ? C54A C55A H55A 125.6 . . ? C51A C55A H55A 125.6 . . ? Fe2A C55A H55A 125.7 . . ? C65A C61A C62A 107.1(9) . . ? C65A C61A Fe2A 70.1(5) . . ? C62A C61A Fe2A 69.4(5) . . ? C65A C61A H61A 126.5 . . ? C62A C61A H61A 126.5 . . ? Fe2A C61A H61A 125.6 . . ? C63A C62A C61A 104.0(10) . . ? C63A C62A Fe2A 68.3(6) . . ? C61A C62A Fe2A 69.3(6) . . ? C63A C62A H62A 128.0 . . ? C61A C62A H62A 128.0 . . ? Fe2A C62A H62A 126.0 . . ? C64A C63A C62A 111.7(10) . . ? C64A C63A Fe2A 71.8(6) . . ? C62A C63A Fe2A 70.5(6) . . ? C64A C63A H63A 124.2 . . ? C62A C63A H63A 124.2 . . ? Fe2A C63A H63A 125.1 . . ? C63A C64A C65A 105.9(10) . . ? C63A C64A Fe2A 68.8(6) . . ? C65A C64A Fe2A 69.8(5) . . ? C63A C64A H64A 127.1 . . ? C65A C64A H64A 127.1 . . ? Fe2A C64A H64A 125.8 . . ? C64A C65A C61A 111.3(10) . . ? C64A C65A Fe2A 70.6(5) . . ? C61A C65A Fe2A 70.1(5) . . ? C64A C65A H65A 124.3 . . ? C61A C65A H65A 124.3 . . ? Fe2A C65A H65A 126.6 . . ? C71 Fe5 C71 179.998(4) . 3_775 ? C71 Fe5 C74 109.1(6) . 3_775 ? C71 Fe5 C74 70.9(6) 3_775 3_775 ? C71 Fe5 C74 70.9(6) . . ? C71 Fe5 C74 109.1(6) 3_775 . ? C74 Fe5 C74 179.998(5) 3_775 . ? C71 Fe5 C75 58.7(7) . . ? C71 Fe5 C75 121.3(7) 3_775 . ? C74 Fe5 C75 146.5(5) 3_775 . ? C74 Fe5 C75 33.5(5) . . ? C71 Fe5 C75 121.3(7) . 3_775 ? C71 Fe5 C75 58.7(7) 3_775 3_775 ? C74 Fe5 C75 33.5(5) 3_775 3_775 ? C74 Fe5 C75 146.5(6) . 3_775 ? C75 Fe5 C75 179.998(5) . 3_775 ? C71 Fe5 C73 117.4(5) . 3_775 ? C71 Fe5 C73 62.6(5) 3_775 3_775 ? C74 Fe5 C73 34.5(6) 3_775 3_775 ? C74 Fe5 C73 145.5(6) . 3_775 ? C75 Fe5 C73 118.9(6) . 3_775 ? C75 Fe5 C73 61.1(6) 3_775 3_775 ? C71 Fe5 C73 62.6(5) . . ? C71 Fe5 C73 117.4(5) 3_775 . ? C74 Fe5 C73 145.5(6) 3_775 . ? C74 Fe5 C73 34.5(6) . . ? C75 Fe5 C73 61.1(6) . . ? C75 Fe5 C73 118.9(6) 3_775 . ? C73 Fe5 C73 179.998(4) 3_775 . ? C71 Fe5 C72 36.1(4) . . ? C71 Fe5 C72 143.9(4) 3_775 . ? C74 Fe5 C72 118.7(7) 3_775 . ? C74 Fe5 C72 61.3(7) . . ? C75 Fe5 C72 71.5(6) . . ? C75 Fe5 C72 108.5(6) 3_775 . ? C73 Fe5 C72 145.3(5) 3_775 . ? C73 Fe5 C72 34.7(5) . . ? C71 Fe5 C72 143.9(4) . 3_775 ? C71 Fe5 C72 36.1(4) 3_775 3_775 ? C74 Fe5 C72 61.3(7) 3_775 3_775 ? C74 Fe5 C72 118.7(7) . 3_775 ? C75 Fe5 C72 108.5(6) . 3_775 ? C75 Fe5 C72 71.5(6) 3_775 3_775 ? C73 Fe5 C72 34.7(5) 3_775 3_775 ? C73 Fe5 C72 145.3(5) . 3_775 ? C72 Fe5 C72 179.998(4) . 3_775 ? C71 Fe5 C76 34.0(6) . . ? C71 Fe5 C76 146.0(6) 3_775 . ? C74 Fe5 C76 120.4(6) 3_775 . ? C74 Fe5 C76 59.6(6) . . ? C75 Fe5 C76 31.9(6) . . ? C75 Fe5 C76 148.1(6) 3_775 . ? C73 Fe5 C76 107.1(6) 3_775 . ? C73 Fe5 C76 72.9(6) . . ? C72 Fe5 C76 62.9(6) . . ? C72 Fe5 C76 117.1(6) 3_775 . ? C71 Fe5 C76 146.0(6) . 3_775 ? C71 Fe5 C76 34.0(6) 3_775 3_775 ? C74 Fe5 C76 59.6(6) 3_775 3_775 ? C74 Fe5 C76 120.4(6) . 3_775 ? C75 Fe5 C76 148.1(6) . 3_775 ? C75 Fe5 C76 31.9(6) 3_775 3_775 ? C73 Fe5 C76 72.9(6) 3_775 3_775 ? C73 Fe5 C76 107.1(6) . 3_775 ? C72 Fe5 C76 117.1(6) . 3_775 ? C72 Fe5 C76 62.9(6) 3_775 3_775 ? C76 Fe5 C76 179.997(2) . 3_775 ? C76 C71 C72 122.2(19) . . ? C76 C71 C75 30.6(12) . . ? C72 C71 C75 91.7(11) . . ? C76 C71 Fe5 75.9(11) . . ? C72 C71 Fe5 72.9(8) . . ? C75 C71 Fe5 61.0(6) . . ? C76 C71 H71 118.9 . . ? C72 C71 H71 118.9 . . ? C75 C71 H71 149.4 . . ? Fe5 C71 H71 123.9 . . ? C73 C72 C71 116.8(17) . . ? C73 C72 Fe5 72.5(9) . . ? C71 C72 Fe5 71.0(9) . . ? C73 C72 H72 121.6 . . ? C71 C72 H72 121.6 . . ? Fe5 C72 H72 126.7 . . ? C74 C73 C72 117.7(18) . . ? C74 C73 Fe5 72.0(11) . . ? C72 C73 Fe5 72.9(9) . . ? C74 C73 H73 121.1 . . ? C72 C73 H73 121.1 . . ? Fe5 C73 H73 125.7 . . ? C75 C74 C73 122(2) . . ? C75 C74 Fe5 73.9(10) . . ? C73 C74 Fe5 73.4(11) . . ? C75 C74 C76 27.1(12) . . ? C73 C74 C76 94.4(15) . . ? Fe5 C74 C76 61.7(6) . . ? C75 C74 H74 119.2 . . ? C73 C74 H74 119.2 . . ? Fe5 C74 H74 125.2 . . ? C76 C74 H74 146.3 . . ? C76 C75 C74 125(2) . . ? C76 C75 C71 32.7(12) . . ? C74 C75 C71 92.2(16) . . ? C76 C75 Fe5 76.4(12) . . ? C74 C75 Fe5 72.6(10) . . ? C71 C75 Fe5 60.3(6) . . ? C76 C75 H75 117.6 . . ? C74 C75 H75 117.6 . . ? C71 C75 H75 150.2 . . ? Fe5 C75 H75 125.2 . . ? C75 C76 C71 117(2) . . ? C75 C76 C74 28.0(13) . . ? C71 C76 C74 88.8(14) . . ? C75 C76 Fe5 71.7(11) . . ? C71 C76 Fe5 70.2(10) . . ? C74 C76 Fe5 58.7(6) . . ? C75 C76 H76 121.6 . . ? C71 C76 H76 121.6 . . ? C74 C76 H76 149.6 . . ? Fe5 C76 H76 128.5 . . ? C86 C81 C82 116(2) . . ? C86 C81 C87 125(2) . . ? C82 C81 C87 119(2) . . ? C81 C82 C83 127(2) . . ? C81 C82 H82 116.3 . . ? C83 C82 H82 116.3 . . ? C82 C83 C84 113(2) . . ? C82 C83 H83 123.6 . . ? C84 C83 H83 123.6 . . ? C85 C84 C83 121.5(17) . . ? C85 C84 H84 119.3 . . ? C83 C84 H84 119.3 . . ? C86 C85 C84 118.9(15) . . ? C86 C85 H85 120.5 . . ? C84 C85 H85 120.5 . . ? C81 C86 C85 123.0(19) . . ? C81 C86 H86 118.5 . . ? C85 C86 H86 118.5 . . ? C81 C87 H87A 109.5 . . ? C81 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C81 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N21 B1 N11 C12 0.8(7) . . . . ? C51 B1 N11 C12 118.4(6) . . . . ? C31 B1 N11 C12 -112.3(6) . . . . ? N21 B1 N11 C16 -177.4(6) . . . . ? C51 B1 N11 C16 -59.9(8) . . . . ? C31 B1 N11 C16 69.5(8) . . . . ? C16 N11 C12 C13 0.9(10) . . . . ? B1 N11 C12 C13 -177.5(6) . . . . ? C16 N11 C12 C22 178.7(6) . . . . ? B1 N11 C12 C22 0.3(8) . . . . ? N11 C12 C13 C14 -1.4(10) . . . . ? C22 C12 C13 C14 -178.6(7) . . . . ? C12 C13 C14 C15 0.6(11) . . . . ? C13 C14 C15 C16 0.5(11) . . . . ? C12 N11 C16 C15 0.2(10) . . . . ? B1 N11 C16 C15 178.4(6) . . . . ? C14 C15 C16 N11 -1.0(11) . . . . ? C51 B1 N21 C22 -119.0(6) . . . . ? N11 B1 N21 C22 -1.8(6) . . . . ? C31 B1 N21 C22 110.9(6) . . . . ? C51 B1 N21 C25 68.3(9) . . . . ? N11 B1 N21 C25 -174.5(7) . . . . ? C31 B1 N21 C25 -61.8(10) . . . . ? C25 N21 C22 C23 -1.7(7) . . . . ? B1 N21 C22 C23 -176.6(6) . . . . ? C25 N21 C22 C12 177.1(5) . . . . ? B1 N21 C22 C12 2.2(7) . . . . ? N11 C12 C22 N21 -1.5(8) . . . . ? C13 C12 C22 N21 176.0(7) . . . . ? N11 C12 C22 C23 176.8(8) . . . . ? C13 C12 C22 C23 -5.7(14) . . . . ? N21 C22 C23 C24 0.9(8) . . . . ? C12 C22 C23 C24 -177.4(8) . . . . ? C22 C23 C24 C29 -179.3(8) . . . . ? C22 C23 C24 C25 0.2(8) . . . . ? C22 N21 C25 C26 -179.6(7) . . . . ? B1 N21 C25 C26 -6.6(12) . . . . ? C22 N21 C25 C24 1.8(7) . . . . ? B1 N21 C25 C24 174.7(7) . . . . ? C29 C24 C25 N21 178.4(6) . . . . ? C23 C24 C25 N21 -1.2(7) . . . . ? C29 C24 C25 C26 -0.4(10) . . . . ? C23 C24 C25 C26 180.0(6) . . . . ? N21 C25 C26 C27 -178.7(7) . . . . ? C24 C25 C26 C27 -0.2(10) . . . . ? C25 C26 C27 C28 0.4(10) . . . . ? C26 C27 C28 C29 0.0(11) . . . . ? C26 C27 C28 F28 179.5(6) . . . . ? F28 C28 C29 C24 179.9(6) . . . . ? C27 C28 C29 C24 -0.6(11) . . . . ? C25 C24 C29 C28 0.8(10) . . . . ? C23 C24 C29 C28 -179.7(8) . . . . ? N21 B1 C51 C52 -11.0(9) . . . . ? N11 B1 C51 C52 -117.0(7) . . . . ? C31 B1 C51 C52 116.4(7) . . . . ? N21 B1 C51 C55 176.5(6) . . . . ? N11 B1 C51 C55 70.5(8) . . . . ? C31 B1 C51 C55 -56.1(9) . . . . ? N21 B1 C51 Fe1 81.6(7) . . . . ? N11 B1 C51 Fe1 -24.4(8) . . . . ? C31 B1 C51 Fe1 -151.0(5) . . . . ? C54 Fe1 C51 C52 -80.4(5) . . . . ? C53 Fe1 C51 C52 -37.0(4) . . . . ? C64 Fe1 C51 C52 -166.8(6) . . . . ? C55 Fe1 C51 C52 -117.8(6) . . . . ? C65 Fe1 C51 C52 156.4(4) . . . . ? C61 Fe1 C51 C52 112.5(4) . . . . ? C63 Fe1 C51 C52 36.1(16) . . . . ? C62 Fe1 C51 C52 71.7(5) . . . . ? C54 Fe1 C51 C55 37.4(4) . . . . ? C53 Fe1 C51 C55 80.8(5) . . . . ? C64 Fe1 C51 C55 -49.0(8) . . . . ? C65 Fe1 C51 C55 -85.8(5) . . . . ? C61 Fe1 C51 C55 -129.7(4) . . . . ? C52 Fe1 C51 C55 117.8(6) . . . . ? C63 Fe1 C51 C55 153.9(13) . . . . ? C62 Fe1 C51 C55 -170.5(5) . . . . ? C54 Fe1 C51 B1 160.4(7) . . . . ? C53 Fe1 C51 B1 -156.2(7) . . . . ? C64 Fe1 C51 B1 73.9(9) . . . . ? C55 Fe1 C51 B1 123.0(8) . . . . ? C65 Fe1 C51 B1 37.1(7) . . . . ? C61 Fe1 C51 B1 -6.7(7) . . . . ? C52 Fe1 C51 B1 -119.2(8) . . . . ? C63 Fe1 C51 B1 -83.1(15) . . . . ? C62 Fe1 C51 B1 -47.5(7) . . . . ? C52 C51 C55 C54 -0.7(7) . . . . ? B1 C51 C55 C54 173.0(6) . . . . ? Fe1 C51 C55 C54 -59.0(5) . . . . ? C52 C51 C55 Fe1 58.3(4) . . . . ? B1 C51 C55 Fe1 -128.0(7) . . . . ? C53 Fe1 C55 C54 37.7(5) . . . . ? C64 Fe1 C55 C54 -83.6(5) . . . . ? C65 Fe1 C55 C54 -126.9(5) . . . . ? C61 Fe1 C55 C54 -168.0(5) . . . . ? C52 Fe1 C55 C54 81.7(5) . . . . ? C63 Fe1 C55 C54 -47.6(8) . . . . ? C62 Fe1 C55 C54 157.3(14) . . . . ? C51 Fe1 C55 C54 120.0(6) . . . . ? C54 Fe1 C55 C51 -120.0(6) . . . . ? C53 Fe1 C55 C51 -82.3(5) . . . . ? C64 Fe1 C55 C51 156.4(4) . . . . ? C65 Fe1 C55 C51 113.1(5) . . . . ? C61 Fe1 C55 C51 71.9(5) . . . . ? C52 Fe1 C55 C51 -38.3(4) . . . . ? C63 Fe1 C55 C51 -167.6(6) . . . . ? C62 Fe1 C55 C51 37.3(16) . . . . ? C51 C55 C54 C53 0.3(8) . . . . ? Fe1 C55 C54 C53 -60.2(5) . . . . ? C51 C55 C54 Fe1 60.5(5) . . . . ? C64 Fe1 C54 C53 -127.8(5) . . . . ? C55 Fe1 C54 C53 118.7(6) . . . . ? C65 Fe1 C54 C53 -166.8(5) . . . . ? C61 Fe1 C54 C53 167.0(14) . . . . ? C52 Fe1 C54 C53 37.9(4) . . . . ? C63 Fe1 C54 C53 -84.9(5) . . . . ? C62 Fe1 C54 C53 -51.9(8) . . . . ? C51 Fe1 C54 C53 81.5(5) . . . . ? C53 Fe1 C54 C55 -118.7(6) . . . . ? C64 Fe1 C54 C55 113.6(5) . . . . ? C65 Fe1 C54 C55 74.5(6) . . . . ? C61 Fe1 C54 C55 48.3(17) . . . . ? C52 Fe1 C54 C55 -80.8(4) . . . . ? C63 Fe1 C54 C55 156.5(4) . . . . ? C62 Fe1 C54 C55 -170.6(6) . . . . ? C51 Fe1 C54 C55 -37.2(4) . . . . ? C55 C54 C53 C52 0.2(8) . . . . ? Fe1 C54 C53 C52 -59.9(5) . . . . ? C55 C54 C53 Fe1 60.1(5) . . . . ? C64 Fe1 C53 C54 71.2(6) . . . . ? C55 Fe1 C53 C54 -38.2(4) . . . . ? C65 Fe1 C53 C54 45.0(14) . . . . ? C61 Fe1 C53 C54 -174.3(6) . . . . ? C52 Fe1 C53 C54 -118.9(6) . . . . ? C63 Fe1 C53 C54 111.6(5) . . . . ? C62 Fe1 C53 C54 153.7(5) . . . . ? C51 Fe1 C53 C54 -82.0(5) . . . . ? C54 Fe1 C53 C52 118.9(6) . . . . ? C64 Fe1 C53 C52 -169.9(4) . . . . ? C55 Fe1 C53 C52 80.7(4) . . . . ? C65 Fe1 C53 C52 163.9(11) . . . . ? C61 Fe1 C53 C52 -55.3(8) . . . . ? C63 Fe1 C53 C52 -129.5(4) . . . . ? C62 Fe1 C53 C52 -87.3(5) . . . . ? C51 Fe1 C53 C52 36.9(4) . . . . ? C54 C53 C52 C51 -0.7(8) . . . . ? Fe1 C53 C52 C51 -60.2(5) . . . . ? C54 C53 C52 Fe1 59.5(5) . . . . ? C55 C51 C52 C53 0.8(7) . . . . ? B1 C51 C52 C53 -173.1(6) . . . . ? Fe1 C51 C52 C53 58.9(5) . . . . ? C55 C51 C52 Fe1 -58.1(4) . . . . ? B1 C51 C52 Fe1 128.0(6) . . . . ? C54 Fe1 C52 C53 -37.7(4) . . . . ? C64 Fe1 C52 C53 34.2(13) . . . . ? C55 Fe1 C52 C53 -81.9(5) . . . . ? C65 Fe1 C52 C53 -171.1(6) . . . . ? C61 Fe1 C52 C53 153.2(4) . . . . ? C63 Fe1 C52 C53 69.7(6) . . . . ? C62 Fe1 C52 C53 110.5(5) . . . . ? C51 Fe1 C52 C53 -120.4(6) . . . . ? C54 Fe1 C52 C51 82.8(5) . . . . ? C53 Fe1 C52 C51 120.4(6) . . . . ? C64 Fe1 C52 C51 154.6(11) . . . . ? C55 Fe1 C52 C51 38.5(4) . . . . ? C65 Fe1 C52 C51 -50.7(8) . . . . ? C61 Fe1 C52 C51 -86.4(5) . . . . ? C63 Fe1 C52 C51 -169.9(5) . . . . ? C62 Fe1 C52 C51 -129.0(4) . . . . ? C54 Fe1 C61 C62 150.9(14) . . . . ? C53 Fe1 C61 C62 -46.9(8) . . . . ? C64 Fe1 C61 C62 81.7(5) . . . . ? C55 Fe1 C61 C62 -169.3(5) . . . . ? C65 Fe1 C61 C62 119.0(7) . . . . ? C52 Fe1 C61 C62 -84.8(5) . . . . ? C63 Fe1 C61 C62 37.5(4) . . . . ? C51 Fe1 C61 C62 -128.2(4) . . . . ? C54 Fe1 C61 C65 31.9(17) . . . . ? C53 Fe1 C61 C65 -165.9(6) . . . . ? C64 Fe1 C61 C65 -37.3(4) . . . . ? C55 Fe1 C61 C65 71.8(6) . . . . ? C52 Fe1 C61 C65 156.3(4) . . . . ? C63 Fe1 C61 C65 -81.5(5) . . . . ? C62 Fe1 C61 C65 -119.0(7) . . . . ? C51 Fe1 C61 C65 112.8(5) . . . . ? C62 C61 C65 C64 -0.8(8) . . . . ? Fe1 C61 C65 C64 59.2(5) . . . . ? C62 C61 C65 Fe1 -60.0(5) . . . . ? C54 Fe1 C65 C64 68.8(6) . . . . ? C53 Fe1 C65 C64 33.0(14) . . . . ? C55 Fe1 C65 C64 110.7(5) . . . . ? C61 Fe1 C65 C64 -119.4(6) . . . . ? C52 Fe1 C65 C64 -170.5(6) . . . . ? C63 Fe1 C65 C64 -38.4(5) . . . . ? C62 Fe1 C65 C64 -82.0(5) . . . . ? C51 Fe1 C65 C64 154.3(4) . . . . ? C54 Fe1 C65 C61 -171.8(5) . . . . ? C53 Fe1 C65 C61 152.4(11) . . . . ? C64 Fe1 C65 C61 119.4(6) . . . . ? C55 Fe1 C65 C61 -129.8(5) . . . . ? C52 Fe1 C65 C61 -51.1(8) . . . . ? C63 Fe1 C65 C61 81.0(5) . . . . ? C62 Fe1 C65 C61 37.4(4) . . . . ? C51 Fe1 C65 C61 -86.3(5) . . . . ? C61 C65 C64 C63 1.2(8) . . . . ? Fe1 C65 C64 C63 60.4(5) . . . . ? C61 C65 C64 Fe1 -59.2(5) . . . . ? C54 Fe1 C64 C65 -130.3(5) . . . . ? C53 Fe1 C64 C65 -170.1(4) . . . . ? C55 Fe1 C64 C65 -87.5(5) . . . . ? C61 Fe1 C64 C65 37.8(4) . . . . ? C52 Fe1 C64 C65 162.7(11) . . . . ? C63 Fe1 C64 C65 118.3(7) . . . . ? C62 Fe1 C64 C65 81.0(5) . . . . ? C51 Fe1 C64 C65 -53.7(8) . . . . ? C54 Fe1 C64 C63 111.4(5) . . . . ? C53 Fe1 C64 C63 71.6(6) . . . . ? C55 Fe1 C64 C63 154.2(5) . . . . ? C65 Fe1 C64 C63 -118.3(7) . . . . ? C61 Fe1 C64 C63 -80.5(5) . . . . ? C52 Fe1 C64 C63 44.4(14) . . . . ? C62 Fe1 C64 C63 -37.2(5) . . . . ? C51 Fe1 C64 C63 -171.9(6) . . . . ? C65 C64 C63 C62 -1.2(8) . . . . ? Fe1 C64 C63 C62 59.3(5) . . . . ? C65 C64 C63 Fe1 -60.4(5) . . . . ? C54 Fe1 C63 C62 155.2(5) . . . . ? C53 Fe1 C63 C62 112.8(5) . . . . ? C64 Fe1 C63 C62 -119.5(7) . . . . ? C55 Fe1 C63 C62 -172.1(6) . . . . ? C65 Fe1 C63 C62 -81.6(5) . . . . ? C61 Fe1 C63 C62 -37.4(5) . . . . ? C52 Fe1 C63 C62 73.3(6) . . . . ? C51 Fe1 C63 C62 44.2(16) . . . . ? C54 Fe1 C63 C64 -85.3(6) . . . . ? C53 Fe1 C63 C64 -127.6(5) . . . . ? C55 Fe1 C63 C64 -52.6(9) . . . . ? C65 Fe1 C63 C64 37.9(5) . . . . ? C61 Fe1 C63 C64 82.2(5) . . . . ? C52 Fe1 C63 C64 -167.2(5) . . . . ? C62 Fe1 C63 C64 119.5(7) . . . . ? C51 Fe1 C63 C64 163.8(12) . . . . ? C65 C61 C62 C63 0.1(8) . . . . ? Fe1 C61 C62 C63 -59.5(5) . . . . ? C65 C61 C62 Fe1 59.6(5) . . . . ? C64 C63 C62 C61 0.7(8) . . . . ? Fe1 C63 C62 C61 59.3(5) . . . . ? C64 C63 C62 Fe1 -58.7(5) . . . . ? C54 Fe1 C62 C61 -168.1(6) . . . . ? C53 Fe1 C62 C61 156.9(5) . . . . ? C64 Fe1 C62 C61 -81.6(5) . . . . ? C55 Fe1 C62 C61 42.3(17) . . . . ? C65 Fe1 C62 C61 -38.1(5) . . . . ? C52 Fe1 C62 C61 113.5(5) . . . . ? C63 Fe1 C62 C61 -119.3(7) . . . . ? C51 Fe1 C62 C61 72.9(5) . . . . ? C54 Fe1 C62 C63 -48.8(8) . . . . ? C53 Fe1 C62 C63 -83.8(5) . . . . ? C64 Fe1 C62 C63 37.7(5) . . . . ? C55 Fe1 C62 C63 161.6(13) . . . . ? C65 Fe1 C62 C63 81.3(5) . . . . ? C61 Fe1 C62 C63 119.3(7) . . . . ? C52 Fe1 C62 C63 -127.2(5) . . . . ? C51 Fe1 C62 C63 -167.8(5) . . . . ? N21 B1 C31 C32 7.8(10) . . . . ? C51 B1 C31 C32 -121.3(8) . . . . ? N11 B1 C31 C32 110.6(7) . . . . ? N21 B1 C31 C35 -166.5(6) . . . . ? C51 B1 C31 C35 64.4(9) . . . . ? N11 B1 C31 C35 -63.7(9) . . . . ? N21 B1 C31 Fe2 101.9(7) . . . . ? C51 B1 C31 Fe2 -27.2(8) . . . . ? N11 B1 C31 Fe2 -155.3(5) . . . . ? C35 Fe2 C31 C32 -116.9(5) . . . . ? C45 Fe2 C31 C32 159.2(4) . . . . ? C34 Fe2 C31 C32 -80.8(4) . . . . ? C44 Fe2 C31 C32 -165.5(6) . . . . ? C43 Fe2 C31 C32 40.9(12) . . . . ? C33 Fe2 C31 C32 -37.0(4) . . . . ? C41 Fe2 C31 C32 116.0(4) . . . . ? C42 Fe2 C31 C32 74.7(5) . . . . ? C45 Fe2 C31 C35 -83.9(5) . . . . ? C34 Fe2 C31 C35 36.0(4) . . . . ? C44 Fe2 C31 C35 -48.7(8) . . . . ? C43 Fe2 C31 C35 157.7(11) . . . . ? C33 Fe2 C31 C35 79.9(4) . . . . ? C32 Fe2 C31 C35 116.9(5) . . . . ? C41 Fe2 C31 C35 -127.2(4) . . . . ? C42 Fe2 C31 C35 -168.4(4) . . . . ? C35 Fe2 C31 B1 120.5(8) . . . . ? C45 Fe2 C31 B1 36.6(7) . . . . ? C34 Fe2 C31 B1 156.5(7) . . . . ? C44 Fe2 C31 B1 71.8(9) . . . . ? C43 Fe2 C31 B1 -81.8(13) . . . . ? C33 Fe2 C31 B1 -159.6(7) . . . . ? C32 Fe2 C31 B1 -122.6(7) . . . . ? C41 Fe2 C31 B1 -6.7(7) . . . . ? C42 Fe2 C31 B1 -47.9(7) . . . . ? C32 C31 C35 C34 0.5(8) . . . . ? B1 C31 C35 C34 175.9(7) . . . . ? Fe2 C31 C35 C34 -58.7(5) . . . . ? C32 C31 C35 Fe2 59.2(5) . . . . ? B1 C31 C35 Fe2 -125.4(7) . . . . ? C45 Fe2 C35 C34 -123.0(5) . . . . ? C44 Fe2 C35 C34 -79.3(5) . . . . ? C43 Fe2 C35 C34 -44.0(10) . . . . ? C33 Fe2 C35 C34 39.4(4) . . . . ? C32 Fe2 C35 C34 83.1(5) . . . . ? C41 Fe2 C35 C34 -164.3(5) . . . . ? C42 Fe2 C35 C34 160.5(12) . . . . ? C31 Fe2 C35 C34 121.9(6) . . . . ? C45 Fe2 C35 C31 115.0(4) . . . . ? C34 Fe2 C35 C31 -121.9(6) . . . . ? C44 Fe2 C35 C31 158.8(4) . . . . ? C43 Fe2 C35 C31 -165.9(7) . . . . ? C33 Fe2 C35 C31 -82.6(4) . . . . ? C32 Fe2 C35 C31 -38.8(4) . . . . ? C41 Fe2 C35 C31 73.8(5) . . . . ? C42 Fe2 C35 C31 38.5(14) . . . . ? C31 C35 C34 C33 -1.7(8) . . . . ? Fe2 C35 C34 C33 -61.4(5) . . . . ? C31 C35 C34 Fe2 59.6(5) . . . . ? C45 Fe2 C34 C35 77.1(5) . . . . ? C44 Fe2 C34 C35 118.1(5) . . . . ? C43 Fe2 C34 C35 159.6(5) . . . . ? C33 Fe2 C34 C35 -116.4(6) . . . . ? C32 Fe2 C34 C35 -79.8(5) . . . . ? C41 Fe2 C34 C35 51.0(12) . . . . ? C42 Fe2 C34 C35 -168.9(6) . . . . ? C31 Fe2 C34 C35 -36.3(4) . . . . ? C35 Fe2 C34 C33 116.4(6) . . . . ? C45 Fe2 C34 C33 -166.5(4) . . . . ? C44 Fe2 C34 C33 -125.5(4) . . . . ? C43 Fe2 C34 C33 -83.9(5) . . . . ? C32 Fe2 C34 C33 36.6(4) . . . . ? C41 Fe2 C34 C33 167.5(10) . . . . ? C42 Fe2 C34 C33 -52.5(8) . . . . ? C31 Fe2 C34 C33 80.1(4) . . . . ? C35 C34 C33 C32 2.3(8) . . . . ? Fe2 C34 C33 C32 -58.6(5) . . . . ? C35 C34 C33 Fe2 60.9(5) . . . . ? C35 Fe2 C33 C32 81.6(4) . . . . ? C45 Fe2 C33 C32 161.5(9) . . . . ? C34 Fe2 C33 C32 120.6(6) . . . . ? C44 Fe2 C33 C32 -166.2(4) . . . . ? C43 Fe2 C33 C32 -125.8(4) . . . . ? C41 Fe2 C33 C32 -51.4(8) . . . . ? C42 Fe2 C33 C32 -83.6(5) . . . . ? C31 Fe2 C33 C32 37.3(4) . . . . ? C35 Fe2 C33 C34 -39.1(4) . . . . ? C45 Fe2 C33 C34 40.8(12) . . . . ? C44 Fe2 C33 C34 73.2(5) . . . . ? C43 Fe2 C33 C34 113.6(4) . . . . ? C32 Fe2 C33 C34 -120.6(6) . . . . ? C41 Fe2 C33 C34 -172.0(6) . . . . ? C42 Fe2 C33 C34 155.7(4) . . . . ? C31 Fe2 C33 C34 -83.4(4) . . . . ? C34 C33 C32 C31 -2.0(9) . . . . ? Fe2 C33 C32 C31 -60.0(5) . . . . ? C34 C33 C32 Fe2 58.0(5) . . . . ? C35 C31 C32 C33 0.9(8) . . . . ? B1 C31 C32 C33 -174.4(7) . . . . ? Fe2 C31 C32 C33 59.5(5) . . . . ? C35 C31 C32 Fe2 -58.6(5) . . . . ? B1 C31 C32 Fe2 126.1(7) . . . . ? C35 Fe2 C32 C33 -80.9(4) . . . . ? C45 Fe2 C32 C33 -167.2(7) . . . . ? C34 Fe2 C32 C33 -37.1(4) . . . . ? C44 Fe2 C32 C33 40.0(11) . . . . ? C43 Fe2 C32 C33 73.3(5) . . . . ? C41 Fe2 C32 C33 156.9(4) . . . . ? C42 Fe2 C32 C33 114.6(4) . . . . ? C31 Fe2 C32 C33 -120.0(6) . . . . ? C35 Fe2 C32 C31 39.1(4) . . . . ? C45 Fe2 C32 C31 -47.2(8) . . . . ? C34 Fe2 C32 C31 82.9(4) . . . . ? C44 Fe2 C32 C31 160.0(9) . . . . ? C43 Fe2 C32 C31 -166.7(4) . . . . ? C33 Fe2 C32 C31 120.0(6) . . . . ? C41 Fe2 C32 C31 -83.1(4) . . . . ? C42 Fe2 C32 C31 -125.4(4) . . . . ? C35 Fe2 C41 C42 -166.6(4) . . . . ? C45 Fe2 C41 C42 120.1(6) . . . . ? C34 Fe2 C41 C42 153.4(10) . . . . ? C44 Fe2 C41 C42 81.1(5) . . . . ? C43 Fe2 C41 C42 37.7(5) . . . . ? C33 Fe2 C41 C42 -45.9(8) . . . . ? C32 Fe2 C41 C42 -82.0(5) . . . . ? C31 Fe2 C41 C42 -125.0(4) . . . . ? C35 Fe2 C41 C45 73.3(5) . . . . ? C34 Fe2 C41 C45 33.3(12) . . . . ? C44 Fe2 C41 C45 -39.0(5) . . . . ? C43 Fe2 C41 C45 -82.4(5) . . . . ? C33 Fe2 C41 C45 -166.0(6) . . . . ? C32 Fe2 C41 C45 157.9(4) . . . . ? C42 Fe2 C41 C45 -120.1(6) . . . . ? C31 Fe2 C41 C45 114.9(4) . . . . ? C42 C41 C45 C44 1.3(9) . . . . ? Fe2 C41 C45 C44 60.5(5) . . . . ? C42 C41 C45 Fe2 -59.2(6) . . . . ? C35 Fe2 C45 C41 -127.4(4) . . . . ? C34 Fe2 C45 C41 -169.4(4) . . . . ? C44 Fe2 C45 C41 117.4(6) . . . . ? C43 Fe2 C45 C41 80.4(5) . . . . ? C33 Fe2 C45 C41 159.0(9) . . . . ? C32 Fe2 C45 C41 -50.4(9) . . . . ? C42 Fe2 C45 C41 36.9(4) . . . . ? C31 Fe2 C45 C41 -84.0(5) . . . . ? C35 Fe2 C45 C44 115.2(4) . . . . ? C34 Fe2 C45 C44 73.3(5) . . . . ? C43 Fe2 C45 C44 -37.0(4) . . . . ? C33 Fe2 C45 C44 41.6(12) . . . . ? C32 Fe2 C45 C44 -167.8(6) . . . . ? C41 Fe2 C45 C44 -117.4(6) . . . . ? C42 Fe2 C45 C44 -80.5(5) . . . . ? C31 Fe2 C45 C44 158.6(4) . . . . ? C41 C45 C44 C43 -1.4(9) . . . . ? Fe2 C45 C44 C43 59.6(6) . . . . ? C41 C45 C44 Fe2 -61.1(5) . . . . ? C35 Fe2 C44 C43 156.6(5) . . . . ? C45 Fe2 C44 C43 -119.4(7) . . . . ? C34 Fe2 C44 C43 114.9(5) . . . . ? C33 Fe2 C44 C43 74.2(6) . . . . ? C32 Fe2 C44 C43 43.7(11) . . . . ? C41 Fe2 C44 C43 -80.9(5) . . . . ? C42 Fe2 C44 C43 -37.4(5) . . . . ? C31 Fe2 C44 C43 -168.6(6) . . . . ? C35 Fe2 C44 C45 -84.0(5) . . . . ? C34 Fe2 C44 C45 -125.7(4) . . . . ? C43 Fe2 C44 C45 119.4(7) . . . . ? C33 Fe2 C44 C45 -166.3(4) . . . . ? C32 Fe2 C44 C45 163.1(8) . . . . ? C41 Fe2 C44 C45 38.6(4) . . . . ? C42 Fe2 C44 C45 82.0(5) . . . . ? C31 Fe2 C44 C45 -49.2(8) . . . . ? C45 C44 C43 C42 1.0(9) . . . . ? Fe2 C44 C43 C42 60.0(6) . . . . ? C45 C44 C43 Fe2 -58.9(5) . . . . ? C35 Fe2 C43 C44 -50.9(10) . . . . ? C45 Fe2 C43 C44 38.1(5) . . . . ? C34 Fe2 C43 C44 -81.7(6) . . . . ? C33 Fe2 C43 C44 -124.6(5) . . . . ? C32 Fe2 C43 C44 -165.0(4) . . . . ? C41 Fe2 C43 C44 82.0(5) . . . . ? C42 Fe2 C43 C44 119.6(7) . . . . ? C31 Fe2 C43 C44 163.3(10) . . . . ? C35 Fe2 C43 C42 -170.5(7) . . . . ? C45 Fe2 C43 C42 -81.6(5) . . . . ? C34 Fe2 C43 C42 158.7(5) . . . . ? C44 Fe2 C43 C42 -119.6(7) . . . . ? C33 Fe2 C43 C42 115.8(5) . . . . ? C32 Fe2 C43 C42 75.4(6) . . . . ? C41 Fe2 C43 C42 -37.6(5) . . . . ? C31 Fe2 C43 C42 43.7(14) . . . . ? C45 C41 C42 C43 -0.7(9) . . . . ? Fe2 C41 C42 C43 -59.1(6) . . . . ? C45 C41 C42 Fe2 58.3(5) . . . . ? C44 C43 C42 C41 -0.2(10) . . . . ? Fe2 C43 C42 C41 59.3(6) . . . . ? C44 C43 C42 Fe2 -59.5(6) . . . . ? C35 Fe2 C42 C41 44.7(14) . . . . ? C45 Fe2 C42 C41 -37.3(4) . . . . ? C34 Fe2 C42 C41 -164.2(6) . . . . ? C44 Fe2 C42 C41 -81.8(5) . . . . ? C43 Fe2 C42 C41 -118.9(7) . . . . ? C33 Fe2 C42 C41 159.2(4) . . . . ? C32 Fe2 C42 C41 116.6(4) . . . . ? C31 Fe2 C42 C41 75.2(5) . . . . ? C35 Fe2 C42 C43 163.6(11) . . . . ? C45 Fe2 C42 C43 81.6(5) . . . . ? C34 Fe2 C42 C43 -45.2(9) . . . . ? C44 Fe2 C42 C43 37.1(5) . . . . ? C33 Fe2 C42 C43 -81.9(6) . . . . ? C32 Fe2 C42 C43 -124.5(5) . . . . ? C41 Fe2 C42 C43 118.9(7) . . . . ? C31 Fe2 C42 C43 -165.8(5) . . . . ? N21A B1A N11A C16A 177.0(6) . . . . ? C51A B1A N11A C16A 58.8(9) . . . . ? C31A B1A N11A C16A -66.2(8) . . . . ? N21A B1A N11A C12A -2.6(6) . . . . ? C51A B1A N11A C12A -120.8(6) . . . . ? C31A B1A N11A C12A 114.2(6) . . . . ? C16A N11A C12A C13A 1.1(9) . . . . ? B1A N11A C12A C13A -179.3(6) . . . . ? C16A N11A C12A C22A -179.2(5) . . . . ? B1A N11A C12A C22A 0.5(7) . . . . ? N11A C12A C13A C14A -1.1(10) . . . . ? C22A C12A C13A C14A 179.2(7) . . . . ? C12A C13A C14A C15A 0.3(11) . . . . ? C13A C14A C15A C16A 0.6(11) . . . . ? C12A N11A C16A C15A -0.2(9) . . . . ? B1A N11A C16A C15A -179.8(6) . . . . ? C14A C15A C16A N11A -0.6(11) . . . . ? C51A B1A N21A C22A 117.0(6) . . . . ? C31A B1A N21A C22A -109.9(6) . . . . ? N11A B1A N21A C22A 4.0(6) . . . . ? C51A B1A N21A C25A -70.1(10) . . . . ? C31A B1A N21A C25A 63.0(10) . . . . ? N11A B1A N21A C25A 176.9(7) . . . . ? C25A N21A C22A C23A 0.5(7) . . . . ? B1A N21A C22A C23A 175.7(6) . . . . ? C25A N21A C22A C12A -179.4(5) . . . . ? B1A N21A C22A C12A -4.2(7) . . . . ? N11A C12A C22A N21A 2.2(7) . . . . ? C13A C12A C22A N21A -178.1(6) . . . . ? N11A C12A C22A C23A -177.7(7) . . . . ? C13A C12A C22A C23A 2.0(13) . . . . ? N21A C22A C23A C24A -0.9(7) . . . . ? C12A C22A C23A C24A 179.0(7) . . . . ? C22A C23A C24A C29A -179.6(7) . . . . ? C22A C23A C24A C25A 0.9(7) . . . . ? C22A N21A C25A C26A 180.0(7) . . . . ? B1A N21A C25A C26A 6.8(13) . . . . ? C22A N21A C25A C24A 0.1(7) . . . . ? B1A N21A C25A C24A -173.1(7) . . . . ? C23A C24A C25A C26A 179.5(6) . . . . ? C29A C24A C25A C26A -0.1(10) . . . . ? C23A C24A C25A N21A -0.6(7) . . . . ? C29A C24A C25A N21A 179.8(6) . . . . ? N21A C25A C26A C27A 179.8(7) . . . . ? C24A C25A C26A C27A -0.4(10) . . . . ? C25A C26A C27A C28A 0.3(11) . . . . ? C26A C27A C28A C29A 0.1(13) . . . . ? C26A C27A C28A F28A 178.7(7) . . . . ? F28A C28A C29A C24A -179.2(7) . . . . ? C27A C28A C29A C24A -0.6(12) . . . . ? C23A C24A C29A C28A -178.9(8) . . . . ? C25A C24A C29A C28A 0.6(10) . . . . ? N21A B1A C31A C32A 156.1(7) . . . . ? C51A B1A C31A C32A -70.7(9) . . . . ? N11A B1A C31A C32A 50.6(9) . . . . ? N21A B1A C31A C35A -28.4(10) . . . . ? C51A B1A C31A C35A 104.8(8) . . . . ? N11A B1A C31A C35A -133.9(7) . . . . ? N21A B1A C31A Fe1A 61.6(8) . . . . ? C51A B1A C31A Fe1A -165.2(5) . . . . ? N11A B1A C31A Fe1A -43.9(8) . . . . ? C34A Fe1A C31A C32A 80.0(5) . . . . ? C44A Fe1A C31A C32A -176.3(5) . . . . ? C43A Fe1A C31A C32A 152.1(18) . . . . ? C33A Fe1A C31A C32A 35.8(5) . . . . ? C35A Fe1A C31A C32A 117.0(6) . . . . ? C42A Fe1A C31A C32A -56.6(8) . . . . ? C41A Fe1A C31A C32A -94.0(5) . . . . ? C45A Fe1A C31A C32A -136.3(4) . . . . ? C34A Fe1A C31A C35A -37.0(5) . . . . ? C44A Fe1A C31A C35A 66.7(6) . . . . ? C43A Fe1A C31A C35A 35(2) . . . . ? C33A Fe1A C31A C35A -81.2(5) . . . . ? C42A Fe1A C31A C35A -173.6(6) . . . . ? C41A Fe1A C31A C35A 149.0(5) . . . . ? C45A Fe1A C31A C35A 106.7(5) . . . . ? C32A Fe1A C31A C35A -117.0(6) . . . . ? C34A Fe1A C31A B1A -156.1(7) . . . . ? C44A Fe1A C31A B1A -52.3(8) . . . . ? C43A Fe1A C31A B1A -84(2) . . . . ? C33A Fe1A C31A B1A 159.8(7) . . . . ? C35A Fe1A C31A B1A -119.0(8) . . . . ? C42A Fe1A C31A B1A 67.4(9) . . . . ? C41A Fe1A C31A B1A 29.9(7) . . . . ? C45A Fe1A C31A B1A -12.4(7) . . . . ? C32A Fe1A C31A B1A 124.0(8) . . . . ? C35A C31A C32A C33A 1.4(8) . . . . ? B1A C31A C32A C33A 177.6(7) . . . . ? Fe1A C31A C32A C33A -57.3(5) . . . . ? C35A C31A C32A Fe1A 58.8(4) . . . . ? B1A C31A C32A Fe1A -125.0(7) . . . . ? C34A Fe1A C32A C33A 39.1(5) . . . . ? C44A Fe1A C32A C33A 143(2) . . . . ? C43A Fe1A C32A C33A -49.4(8) . . . . ? C35A Fe1A C32A C33A 83.2(5) . . . . ? C42A Fe1A C32A C33A -87.4(6) . . . . ? C41A Fe1A C32A C33A -132.5(6) . . . . ? C45A Fe1A C32A C33A -172.7(5) . . . . ? C31A Fe1A C32A C33A 122.2(7) . . . . ? C34A Fe1A C32A C31A -83.1(5) . . . . ? C44A Fe1A C32A C31A 21(3) . . . . ? C43A Fe1A C32A C31A -171.7(5) . . . . ? C33A Fe1A C32A C31A -122.2(7) . . . . ? C35A Fe1A C32A C31A -39.1(4) . . . . ? C42A Fe1A C32A C31A 150.4(4) . . . . ? C41A Fe1A C32A C31A 105.3(5) . . . . ? C45A Fe1A C32A C31A 65.1(6) . . . . ? C31A C32A C33A C34A -1.6(9) . . . . ? Fe1A C32A C33A C34A -59.9(5) . . . . ? C31A C32A C33A Fe1A 58.3(5) . . . . ? C34A Fe1A C33A C32A -117.3(7) . . . . ? C44A Fe1A C33A C32A -171.8(6) . . . . ? C43A Fe1A C33A C32A 153.4(5) . . . . ? C35A Fe1A C33A C32A -79.9(5) . . . . ? C42A Fe1A C33A C32A 110.3(5) . . . . ? C41A Fe1A C33A C32A 71.4(6) . . . . ? C45A Fe1A C33A C32A 44(3) . . . . ? C31A Fe1A C33A C32A -36.0(5) . . . . ? C44A Fe1A C33A C34A -54.5(8) . . . . ? C43A Fe1A C33A C34A -89.3(5) . . . . ? C35A Fe1A C33A C34A 37.5(4) . . . . ? C42A Fe1A C33A C34A -132.4(5) . . . . ? C41A Fe1A C33A C34A -171.3(5) . . . . ? C45A Fe1A C33A C34A 161(2) . . . . ? C32A Fe1A C33A C34A 117.3(7) . . . . ? C31A Fe1A C33A C34A 81.4(5) . . . . ? C32A C33A C34A C35A 1.1(9) . . . . ? Fe1A C33A C34A C35A -60.1(5) . . . . ? C32A C33A C34A Fe1A 61.2(5) . . . . ? C44A Fe1A C34A C35A -90.9(5) . . . . ? C43A Fe1A C34A C35A -133.2(5) . . . . ? C33A Fe1A C34A C35A 119.3(6) . . . . ? C42A Fe1A C34A C35A -171.7(5) . . . . ? C41A Fe1A C34A C35A 173(2) . . . . ? C45A Fe1A C34A C35A -56.4(7) . . . . ? C32A Fe1A C34A C35A 81.0(5) . . . . ? C31A Fe1A C34A C35A 37.3(4) . . . . ? C44A Fe1A C34A C33A 149.8(5) . . . . ? C43A Fe1A C34A C33A 107.5(5) . . . . ? C35A Fe1A C34A C33A -119.3(6) . . . . ? C42A Fe1A C34A C33A 69.0(6) . . . . ? C41A Fe1A C34A C33A 54(3) . . . . ? C45A Fe1A C34A C33A -175.7(5) . . . . ? C32A Fe1A C34A C33A -38.4(4) . . . . ? C31A Fe1A C34A C33A -82.0(4) . . . . ? C33A C34A C35A C31A -0.2(8) . . . . ? Fe1A C34A C35A C31A -60.1(5) . . . . ? C33A C34A C35A Fe1A 59.9(5) . . . . ? C32A C31A C35A C34A -0.7(8) . . . . ? B1A C31A C35A C34A -177.1(6) . . . . ? Fe1A C31A C35A C34A 58.8(5) . . . . ? C32A C31A C35A Fe1A -59.5(5) . . . . ? B1A C31A C35A Fe1A 124.1(7) . . . . ? C44A Fe1A C35A C34A 105.5(5) . . . . ? C43A Fe1A C35A C34A 67.0(6) . . . . ? C33A Fe1A C35A C34A -38.0(4) . . . . ? C42A Fe1A C35A C34A 39(2) . . . . ? C41A Fe1A C35A C34A -178.3(6) . . . . ? C45A Fe1A C35A C34A 149.0(4) . . . . ? C32A Fe1A C35A C34A -81.5(5) . . . . ? C31A Fe1A C35A C34A -120.2(6) . . . . ? C34A Fe1A C35A C31A 120.2(6) . . . . ? C44A Fe1A C35A C31A -134.3(4) . . . . ? C43A Fe1A C35A C31A -172.8(5) . . . . ? C33A Fe1A C35A C31A 82.3(5) . . . . ? C42A Fe1A C35A C31A 160(2) . . . . ? C41A Fe1A C35A C31A -58.1(8) . . . . ? C45A Fe1A C35A C31A -90.8(5) . . . . ? C32A Fe1A C35A C31A 38.7(4) . . . . ? C34A Fe1A C41A C45A 138(2) . . . . ? C44A Fe1A C41A C45A 38.6(5) . . . . ? C43A Fe1A C41A C45A 82.0(5) . . . . ? C33A Fe1A C41A C45A -174.6(4) . . . . ? C35A Fe1A C41A C45A -50.3(8) . . . . ? C42A Fe1A C41A C45A 120.6(7) . . . . ? C32A Fe1A C41A C45A -133.1(5) . . . . ? C31A Fe1A C41A C45A -88.6(5) . . . . ? C34A Fe1A C41A C42A 17(3) . . . . ? C44A Fe1A C41A C42A -82.0(6) . . . . ? C43A Fe1A C41A C42A -38.6(5) . . . . ? C33A Fe1A C41A C42A 64.8(7) . . . . ? C35A Fe1A C41A C42A -170.9(6) . . . . ? C45A Fe1A C41A C42A -120.6(7) . . . . ? C32A Fe1A C41A C42A 106.3(5) . . . . ? C31A Fe1A C41A C42A 150.8(5) . . . . ? C45A C41A C42A C43A 0.7(9) . . . . ? Fe1A C41A C42A C43A 60.2(5) . . . . ? C45A C41A C42A Fe1A -59.6(6) . . . . ? C34A Fe1A C42A C43A 66.1(7) . . . . ? C44A Fe1A C42A C43A -36.9(5) . . . . ? C33A Fe1A C42A C43A 106.5(5) . . . . ? C35A Fe1A C42A C43A 33(2) . . . . ? C41A Fe1A C42A C43A -117.0(8) . . . . ? C45A Fe1A C42A C43A -80.9(5) . . . . ? C32A Fe1A C42A C43A 149.5(5) . . . . ? C31A Fe1A C42A C43A -173.0(6) . . . . ? C34A Fe1A C42A C41A -176.9(5) . . . . ? C44A Fe1A C42A C41A 80.1(6) . . . . ? C43A Fe1A C42A C41A 117.0(8) . . . . ? C33A Fe1A C42A C41A -136.5(5) . . . . ? C35A Fe1A C42A C41A 150(2) . . . . ? C45A Fe1A C42A C41A 36.1(5) . . . . ? C32A Fe1A C42A C41A -93.5(6) . . . . ? C31A Fe1A C42A C41A -56.0(9) . . . . ? C41A C42A C43A C44A -0.9(9) . . . . ? Fe1A C42A C43A C44A 59.4(5) . . . . ? C41A C42A C43A Fe1A -60.3(5) . . . . ? C34A Fe1A C43A C44A 106.2(5) . . . . ? C33A Fe1A C43A C44A 149.9(5) . . . . ? C35A Fe1A C43A C44A 67.2(6) . . . . ? C42A Fe1A C43A C44A -119.8(7) . . . . ? C41A Fe1A C43A C44A -80.6(6) . . . . ? C45A Fe1A C43A C44A -37.8(5) . . . . ? C32A Fe1A C43A C44A -177.4(6) . . . . ? C31A Fe1A C43A C44A 37(2) . . . . ? C34A Fe1A C43A C42A -134.0(5) . . . . ? C44A Fe1A C43A C42A 119.8(7) . . . . ? C33A Fe1A C43A C42A -90.3(6) . . . . ? C35A Fe1A C43A C42A -173.0(5) . . . . ? C41A Fe1A C43A C42A 39.2(5) . . . . ? C45A Fe1A C43A C42A 82.0(5) . . . . ? C32A Fe1A C43A C42A -57.6(8) . . . . ? C31A Fe1A C43A C42A 157.1(18) . . . . ? C42A C43A C44A C45A 0.8(9) . . . . ? Fe1A C43A C44A C45A 60.4(5) . . . . ? C42A C43A C44A Fe1A -59.6(6) . . . . ? C34A Fe1A C44A C43A -89.7(6) . . . . ? C33A Fe1A C44A C43A -53.8(9) . . . . ? C35A Fe1A C44A C43A -133.0(5) . . . . ? C42A Fe1A C44A C43A 37.4(5) . . . . ? C41A Fe1A C44A C43A 81.9(6) . . . . ? C45A Fe1A C44A C43A 119.4(7) . . . . ? C32A Fe1A C44A C43A 170(2) . . . . ? C31A Fe1A C44A C43A -172.2(5) . . . . ? C34A Fe1A C44A C45A 150.9(5) . . . . ? C43A Fe1A C44A C45A -119.4(7) . . . . ? C33A Fe1A C44A C45A -173.2(6) . . . . ? C35A Fe1A C44A C45A 107.7(5) . . . . ? C42A Fe1A C44A C45A -82.0(5) . . . . ? C41A Fe1A C44A C45A -37.4(5) . . . . ? C32A Fe1A C44A C45A 50(3) . . . . ? C31A Fe1A C44A C45A 68.4(6) . . . . ? C42A C41A C45A C44A -0.2(9) . . . . ? Fe1A C41A C45A C44A -59.0(5) . . . . ? C42A C41A C45A Fe1A 58.8(6) . . . . ? C43A C44A C45A C41A -0.4(9) . . . . ? Fe1A C44A C45A C41A 59.8(5) . . . . ? C43A C44A C45A Fe1A -60.2(5) . . . . ? C34A Fe1A C45A C41A -170.7(5) . . . . ? C44A Fe1A C45A C41A -118.2(7) . . . . ? C43A Fe1A C45A C41A -81.1(5) . . . . ? C33A Fe1A C45A C41A 31(3) . . . . ? C35A Fe1A C45A C41A 152.5(5) . . . . ? C42A Fe1A C45A C41A -37.5(5) . . . . ? C32A Fe1A C45A C41A 70.0(6) . . . . ? C31A Fe1A C45A C41A 108.6(5) . . . . ? C34A Fe1A C45A C44A -52.5(7) . . . . ? C43A Fe1A C45A C44A 37.1(5) . . . . ? C33A Fe1A C45A C44A 149(2) . . . . ? C35A Fe1A C45A C44A -89.3(5) . . . . ? C42A Fe1A C45A C44A 80.7(5) . . . . ? C41A Fe1A C45A C44A 118.2(7) . . . . ? C32A Fe1A C45A C44A -171.8(5) . . . . ? C31A Fe1A C45A C44A -133.2(5) . . . . ? N21A B1A C51A C55A -0.6(10) . . . . ? C31A B1A C51A C55A -133.0(7) . . . . ? N11A B1A C51A C55A 104.9(7) . . . . ? N21A B1A C51A C52A -173.3(6) . . . . ? C31A B1A C51A C52A 54.3(9) . . . . ? N11A B1A C51A C52A -67.7(9) . . . . ? N21A B1A C51A Fe2A 92.8(8) . . . . ? C31A B1A C51A Fe2A -39.6(9) . . . . ? N11A B1A C51A Fe2A -161.6(5) . . . . ? C63A Fe2A C51A C55A -159.6(11) . . . . ? C53A Fe2A C51A C55A -80.1(5) . . . . ? C54A Fe2A C51A C55A -37.5(4) . . . . ? C52A Fe2A C51A C55A -118.4(6) . . . . ? C61A Fe2A C51A C55A 120.3(5) . . . . ? C65A Fe2A C51A C55A 78.8(5) . . . . ? C62A Fe2A C51A C55A 164.5(6) . . . . ? C64A Fe2A C51A C55A 39.8(11) . . . . ? C63A Fe2A C51A C52A -41.2(12) . . . . ? C53A Fe2A C51A C52A 38.3(5) . . . . ? C54A Fe2A C51A C52A 81.0(5) . . . . ? C61A Fe2A C51A C52A -121.2(5) . . . . ? C65A Fe2A C51A C52A -162.8(5) . . . . ? C62A Fe2A C51A C52A -77.1(6) . . . . ? C55A Fe2A C51A C52A 118.4(6) . . . . ? C64A Fe2A C51A C52A 158.3(9) . . . . ? C63A Fe2A C51A B1A 80.2(13) . . . . ? C53A Fe2A C51A B1A 159.7(8) . . . . ? C54A Fe2A C51A B1A -157.7(8) . . . . ? C52A Fe2A C51A B1A 121.4(9) . . . . ? C61A Fe2A C51A B1A 0.1(8) . . . . ? C65A Fe2A C51A B1A -41.4(9) . . . . ? C62A Fe2A C51A B1A 44.3(9) . . . . ? C55A Fe2A C51A B1A -120.2(8) . . . . ? C64A Fe2A C51A B1A -80.4(12) . . . . ? C55A C51A C52A C53A -0.8(8) . . . . ? B1A C51A C52A C53A 173.1(6) . . . . ? Fe2A C51A C52A C53A -59.2(5) . . . . ? C55A C51A C52A Fe2A 58.4(5) . . . . ? B1A C51A C52A Fe2A -127.8(7) . . . . ? C63A Fe2A C52A C53A -76.4(7) . . . . ? C54A Fe2A C52A C53A 37.0(5) . . . . ? C61A Fe2A C52A C53A -161.2(5) . . . . ? C65A Fe2A C52A C53A 169.9(11) . . . . ? C62A Fe2A C52A C53A -119.1(7) . . . . ? C55A Fe2A C52A C53A 80.9(5) . . . . ? C64A Fe2A C52A C53A -42.3(12) . . . . ? C51A Fe2A C52A C53A 118.9(7) . . . . ? C63A Fe2A C52A C51A 164.6(6) . . . . ? C53A Fe2A C52A C51A -118.9(7) . . . . ? C54A Fe2A C52A C51A -82.0(5) . . . . ? C61A Fe2A C52A C51A 79.9(6) . . . . ? C65A Fe2A C52A C51A 51.0(14) . . . . ? C62A Fe2A C52A C51A 122.0(6) . . . . ? C55A Fe2A C52A C51A -38.1(4) . . . . ? C64A Fe2A C52A C51A -161.2(10) . . . . ? C51A C52A C53A C54A 0.2(8) . . . . ? Fe2A C52A C53A C54A -60.1(5) . . . . ? C51A C52A C53A Fe2A 60.3(5) . . . . ? C63A Fe2A C53A C54A -119.2(6) . . . . ? C52A Fe2A C53A C54A 119.0(7) . . . . ? C61A Fe2A C53A C54A 172.3(9) . . . . ? C65A Fe2A C53A C54A -53.4(11) . . . . ? C62A Fe2A C53A C54A -161.2(7) . . . . ? C55A Fe2A C53A C54A 37.3(4) . . . . ? C64A Fe2A C53A C54A -78.8(7) . . . . ? C51A Fe2A C53A C54A 81.1(5) . . . . ? C63A Fe2A C53A C52A 121.8(7) . . . . ? C54A Fe2A C53A C52A -119.0(7) . . . . ? C61A Fe2A C53A C52A 53.3(12) . . . . ? C65A Fe2A C53A C52A -172.4(8) . . . . ? C62A Fe2A C53A C52A 79.8(7) . . . . ? C55A Fe2A C53A C52A -81.7(5) . . . . ? C64A Fe2A C53A C52A 162.2(6) . . . . ? C51A Fe2A C53A C52A -37.9(5) . . . . ? C52A C53A C54A C55A 0.5(8) . . . . ? Fe2A C53A C54A C55A -59.0(5) . . . . ? C52A C53A C54A Fe2A 59.6(5) . . . . ? C63A Fe2A C54A C53A 77.6(7) . . . . ? C52A Fe2A C54A C53A -38.6(5) . . . . ? C61A Fe2A C54A C53A -172.9(9) . . . . ? C65A Fe2A C54A C53A 157.0(5) . . . . ? C62A Fe2A C54A C53A 44.4(13) . . . . ? C55A Fe2A C54A C53A -120.4(7) . . . . ? C64A Fe2A C54A C53A 117.6(6) . . . . ? C51A Fe2A C54A C53A -82.9(5) . . . . ? C63A Fe2A C54A C55A -162.0(6) . . . . ? C53A Fe2A C54A C55A 120.4(7) . . . . ? C52A Fe2A C54A C55A 81.8(5) . . . . ? C61A Fe2A C54A C55A -52.5(11) . . . . ? C65A Fe2A C54A C55A -82.6(5) . . . . ? C62A Fe2A C54A C55A 164.8(11) . . . . ? C64A Fe2A C54A C55A -122.0(6) . . . . ? C51A Fe2A C54A C55A 37.5(4) . . . . ? C53A C54A C55A C51A -1.1(8) . . . . ? Fe2A C54A C55A C51A -60.1(5) . . . . ? C53A C54A C55A Fe2A 59.0(5) . . . . ? C52A C51A C55A C54A 1.1(8) . . . . ? B1A C51A C55A C54A -172.8(6) . . . . ? Fe2A C51A C55A C54A 59.3(5) . . . . ? C52A C51A C55A Fe2A -58.2(5) . . . . ? B1A C51A C55A Fe2A 127.9(7) . . . . ? C63A Fe2A C55A C54A 42.8(11) . . . . ? C53A Fe2A C55A C54A -36.4(5) . . . . ? C52A Fe2A C55A C54A -81.2(5) . . . . ? C61A Fe2A C55A C54A 160.0(5) . . . . ? C65A Fe2A C55A C54A 117.9(5) . . . . ? C62A Fe2A C55A C54A -162.0(11) . . . . ? C64A Fe2A C55A C54A 75.6(6) . . . . ? C51A Fe2A C55A C54A -119.6(6) . . . . ? C63A Fe2A C55A C51A 162.4(9) . . . . ? C53A Fe2A C55A C51A 83.2(4) . . . . ? C54A Fe2A C55A C51A 119.6(6) . . . . ? C52A Fe2A C55A C51A 38.4(4) . . . . ? C61A Fe2A C55A C51A -80.4(5) . . . . ? C65A Fe2A C55A C51A -122.5(4) . . . . ? C62A Fe2A C55A C51A -42.4(13) . . . . ? C64A Fe2A C55A C51A -164.8(4) . . . . ? C63A Fe2A C61A C65A 78.0(7) . . . . ? C53A Fe2A C61A C65A 152.9(9) . . . . ? C54A Fe2A C61A C65A -41.1(12) . . . . ? C52A Fe2A C61A C65A -166.6(5) . . . . ? C62A Fe2A C61A C65A 118.0(9) . . . . ? C55A Fe2A C61A C65A -80.0(6) . . . . ? C64A Fe2A C61A C65A 35.4(6) . . . . ? C51A Fe2A C61A C65A -123.1(5) . . . . ? C63A Fe2A C61A C62A -40.0(7) . . . . ? C53A Fe2A C61A C62A 34.9(14) . . . . ? C54A Fe2A C61A C62A -159.0(10) . . . . ? C52A Fe2A C61A C62A 75.4(8) . . . . ? C65A Fe2A C61A C62A -118.0(9) . . . . ? C55A Fe2A C61A C62A 162.0(7) . . . . ? C64A Fe2A C61A C62A -82.6(8) . . . . ? C51A Fe2A C61A C62A 118.9(7) . . . . ? C65A C61A C62A C63A -0.5(10) . . . . ? Fe2A C61A C62A C63A 59.8(6) . . . . ? C65A C61A C62A Fe2A -60.3(6) . . . . ? C53A Fe2A C62A C63A 77.4(7) . . . . ? C54A Fe2A C62A C63A 45.5(13) . . . . ? C52A Fe2A C62A C63A 120.4(7) . . . . ? C61A Fe2A C62A C63A -115.5(9) . . . . ? C65A Fe2A C62A C63A -77.9(7) . . . . ? C55A Fe2A C62A C63A -165.6(10) . . . . ? C64A Fe2A C62A C63A -35.2(6) . . . . ? C51A Fe2A C62A C63A 162.5(6) . . . . ? C63A Fe2A C62A C61A 115.5(9) . . . . ? C53A Fe2A C62A C61A -167.2(5) . . . . ? C54A Fe2A C62A C61A 161.0(8) . . . . ? C52A Fe2A C62A C61A -124.1(6) . . . . ? C65A Fe2A C62A C61A 37.6(5) . . . . ? C55A Fe2A C62A C61A -50.1(14) . . . . ? C64A Fe2A C62A C61A 80.3(7) . . . . ? C51A Fe2A C62A C61A -82.1(7) . . . . ? C61A C62A C63A C64A -0.3(11) . . . . ? Fe2A C62A C63A C64A 60.2(7) . . . . ? C61A C62A C63A Fe2A -60.5(6) . . . . ? C53A Fe2A C63A C64A 117.4(6) . . . . ? C54A Fe2A C63A C64A 77.0(7) . . . . ? C52A Fe2A C63A C64A 159.5(5) . . . . ? C61A Fe2A C63A C64A -81.9(7) . . . . ? C65A Fe2A C63A C64A -38.5(6) . . . . ? C62A Fe2A C63A C64A -121.9(9) . . . . ? C55A Fe2A C63A C64A 45.9(12) . . . . ? C51A Fe2A C63A C64A -169.6(8) . . . . ? C53A Fe2A C63A C62A -120.6(7) . . . . ? C54A Fe2A C63A C62A -161.1(6) . . . . ? C52A Fe2A C63A C62A -78.6(7) . . . . ? C61A Fe2A C63A C62A 40.1(6) . . . . ? C65A Fe2A C63A C62A 83.4(7) . . . . ? C55A Fe2A C63A C62A 167.9(8) . . . . ? C64A Fe2A C63A C62A 121.9(9) . . . . ? C51A Fe2A C63A C62A -47.7(13) . . . . ? C62A C63A C64A C65A 1.0(11) . . . . ? Fe2A C63A C64A C65A 60.4(6) . . . . ? C62A C63A C64A Fe2A -59.4(7) . . . . ? C53A Fe2A C64A C63A -78.9(8) . . . . ? C54A Fe2A C64A C63A -119.5(7) . . . . ? C52A Fe2A C64A C63A -48.1(13) . . . . ? C61A Fe2A C64A C63A 81.5(7) . . . . ? C65A Fe2A C64A C63A 117.0(10) . . . . ? C62A Fe2A C64A C63A 36.9(7) . . . . ? C55A Fe2A C64A C63A -160.5(6) . . . . ? C51A Fe2A C64A C63A 169.8(9) . . . . ? C63A Fe2A C64A C65A -117.0(10) . . . . ? C53A Fe2A C64A C65A 164.1(6) . . . . ? C54A Fe2A C64A C65A 123.4(6) . . . . ? C52A Fe2A C64A C65A -165.1(8) . . . . ? C61A Fe2A C64A C65A -35.5(6) . . . . ? C62A Fe2A C64A C65A -80.1(7) . . . . ? C55A Fe2A C64A C65A 82.5(7) . . . . ? C51A Fe2A C64A C65A 52.8(13) . . . . ? C63A C64A C65A C61A -1.3(10) . . . . ? Fe2A C64A C65A C61A 58.4(6) . . . . ? C63A C64A C65A Fe2A -59.7(7) . . . . ? C62A C61A C65A C64A 1.2(10) . . . . ? Fe2A C61A C65A C64A -58.7(6) . . . . ? C62A C61A C65A Fe2A 59.8(6) . . . . ? C63A Fe2A C65A C64A 38.3(7) . . . . ? C53A Fe2A C65A C64A -35.9(13) . . . . ? C54A Fe2A C65A C64A -73.7(8) . . . . ? C52A Fe2A C65A C64A 160.7(11) . . . . ? C61A Fe2A C65A C64A 122.5(9) . . . . ? C62A Fe2A C65A C64A 83.4(8) . . . . ? C55A Fe2A C65A C64A -117.2(7) . . . . ? C51A Fe2A C65A C64A -160.1(7) . . . . ? C63A Fe2A C65A C61A -84.2(7) . . . . ? C53A Fe2A C65A C61A -158.4(8) . . . . ? C54A Fe2A C65A C61A 163.8(5) . . . . ? C52A Fe2A C65A C61A 38.2(15) . . . . ? C62A Fe2A C65A C61A -39.1(7) . . . . ? C55A Fe2A C65A C61A 120.3(5) . . . . ? C64A Fe2A C65A C61A -122.5(9) . . . . ? C51A Fe2A C65A C61A 77.4(7) . . . . ? C71 Fe5 C71 C76 -18(8) 3_775 . . . ? C74 Fe5 C71 C76 116.4(12) 3_775 . . . ? C74 Fe5 C71 C76 -63.6(12) . . . . ? C75 Fe5 C71 C76 -28.9(11) . . . . ? C75 Fe5 C71 C76 151.1(11) 3_775 . . . ? C73 Fe5 C71 C76 79.8(13) 3_775 . . . ? C73 Fe5 C71 C76 -100.2(13) . . . . ? C72 Fe5 C71 C76 -130.8(16) . . . . ? C72 Fe5 C71 C76 49.2(16) 3_775 . . . ? C76 Fe5 C71 C76 179.997(6) 3_775 . . . ? C71 Fe5 C71 C72 113(5) 3_775 . . . ? C74 Fe5 C71 C72 -112.8(10) 3_775 . . . ? C74 Fe5 C71 C72 67.2(10) . . . . ? C75 Fe5 C71 C72 101.9(10) . . . . ? C75 Fe5 C71 C72 -78.1(10) 3_775 . . . ? C73 Fe5 C71 C72 -149.4(9) 3_775 . . . ? C73 Fe5 C71 C72 30.6(9) . . . . ? C72 Fe5 C71 C72 180.004(3) 3_775 . . . ? C76 Fe5 C71 C72 130.8(16) . . . . ? C76 Fe5 C71 C72 -49.2(16) 3_775 . . . ? C71 Fe5 C71 C75 11(8) 3_775 . . . ? C74 Fe5 C71 C75 145.4(7) 3_775 . . . ? C74 Fe5 C71 C75 -34.6(7) . . . . ? C75 Fe5 C71 C75 179.999(6) 3_775 . . . ? C73 Fe5 C71 C75 108.7(7) 3_775 . . . ? C73 Fe5 C71 C75 -71.3(7) . . . . ? C72 Fe5 C71 C75 -101.9(10) . . . . ? C72 Fe5 C71 C75 78.1(10) 3_775 . . . ? C76 Fe5 C71 C75 28.9(11) . . . . ? C76 Fe5 C71 C75 -151.1(11) 3_775 . . . ? C76 C71 C72 C73 2.3(19) . . . . ? C75 C71 C72 C73 1.0(12) . . . . ? Fe5 C71 C72 C73 -57.9(10) . . . . ? C76 C71 C72 Fe5 60.2(13) . . . . ? C75 C71 C72 Fe5 58.9(6) . . . . ? C71 Fe5 C72 C73 127.5(15) . . . . ? C71 Fe5 C72 C73 -52.5(15) 3_775 . . . ? C74 Fe5 C72 C73 -149.3(9) 3_775 . . . ? C74 Fe5 C72 C73 30.7(9) . . . . ? C75 Fe5 C72 C73 65.7(10) . . . . ? C75 Fe5 C72 C73 -114.3(10) 3_775 . . . ? C73 Fe5 C72 C73 179.998(11) 3_775 . . . ? C72 Fe5 C72 C73 -141(20) 3_775 . . . ? C76 Fe5 C72 C73 99.1(12) . . . . ? C76 Fe5 C72 C73 -80.9(12) 3_775 . . . ? C71 Fe5 C72 C71 180.002(3) 3_775 . . . ? C74 Fe5 C72 C71 83.3(10) 3_775 . . . ? C74 Fe5 C72 C71 -96.8(10) . . . . ? C75 Fe5 C72 C71 -61.8(10) . . . . ? C75 Fe5 C72 C71 118.2(10) 3_775 . . . ? C73 Fe5 C72 C71 52.5(15) 3_775 . . . ? C73 Fe5 C72 C71 -127.5(15) . . . . ? C72 Fe5 C72 C71 91(19) 3_775 . . . ? C76 Fe5 C72 C71 -28.4(10) . . . . ? C76 Fe5 C72 C71 151.6(10) 3_775 . . . ? C71 C72 C73 C74 -1(2) . . . . ? Fe5 C72 C73 C74 -58.2(14) . . . . ? C71 C72 C73 Fe5 57.2(10) . . . . ? C71 Fe5 C73 C74 96.0(12) . . . . ? C71 Fe5 C73 C74 -84.0(12) 3_775 . . . ? C74 Fe5 C73 C74 180.001(15) 3_775 . . . ? C75 Fe5 C73 C74 28.4(10) . . . . ? C75 Fe5 C73 C74 -151.6(10) 3_775 . . . ? C73 Fe5 C73 C74 -20(16) 3_775 . . . ? C72 Fe5 C73 C74 127.7(15) . . . . ? C72 Fe5 C73 C74 -52.3(15) 3_775 . . . ? C76 Fe5 C73 C74 60.8(12) . . . . ? C76 Fe5 C73 C74 -119.2(12) 3_775 . . . ? C71 Fe5 C73 C72 -31.8(9) . . . . ? C71 Fe5 C73 C72 148.2(9) 3_775 . . . ? C74 Fe5 C73 C72 52.3(15) 3_775 . . . ? C74 Fe5 C73 C72 -127.7(15) . . . . ? C75 Fe5 C73 C72 -99.3(11) . . . . ? C75 Fe5 C73 C72 80.7(11) 3_775 . . . ? C73 Fe5 C73 C72 -148(15) 3_775 . . . ? C72 Fe5 C73 C72 179.997(11) 3_775 . . . ? C76 Fe5 C73 C72 -66.9(11) . . . . ? C76 Fe5 C73 C72 113.1(11) 3_775 . . . ? C72 C73 C74 C75 0(2) . . . . ? Fe5 C73 C74 C75 -58.5(15) . . . . ? C72 C73 C74 Fe5 58.6(12) . . . . ? C72 C73 C74 C76 -0.1(16) . . . . ? Fe5 C73 C74 C76 -58.7(6) . . . . ? C71 Fe5 C74 C75 61.7(13) . . . . ? C71 Fe5 C74 C75 -118.3(13) 3_775 . . . ? C74 Fe5 C74 C75 139(17) 3_775 . . . ? C75 Fe5 C74 C75 179.997(9) 3_775 . . . ? C73 Fe5 C74 C75 -49(2) 3_775 . . . ? C73 Fe5 C74 C75 131(2) . . . . ? C72 Fe5 C74 C75 100.0(14) . . . . ? C72 Fe5 C74 C75 -80.0(14) 3_775 . . . ? C76 Fe5 C74 C75 26.3(13) . . . . ? C76 Fe5 C74 C75 -153.8(13) 3_775 . . . ? C71 Fe5 C74 C73 -69.1(11) . . . . ? C71 Fe5 C74 C73 110.9(11) 3_775 . . . ? C74 Fe5 C74 C73 8(17) 3_775 . . . ? C75 Fe5 C74 C73 -131(2) . . . . ? C75 Fe5 C74 C73 49(2) 3_775 . . . ? C73 Fe5 C74 C73 179.999(15) 3_775 . . . ? C72 Fe5 C74 C73 -30.9(10) . . . . ? C72 Fe5 C74 C73 149.1(10) 3_775 . . . ? C76 Fe5 C74 C73 -104.6(14) . . . . ? C76 Fe5 C74 C73 75.4(14) 3_775 . . . ? C71 Fe5 C74 C76 35.5(7) . . . . ? C71 Fe5 C74 C76 -144.5(7) 3_775 . . . ? C74 Fe5 C74 C76 113(17) 3_775 . . . ? C75 Fe5 C74 C76 -26.3(13) . . . . ? C75 Fe5 C74 C76 153.7(13) 3_775 . . . ? C73 Fe5 C74 C76 -75.4(14) 3_775 . . . ? C73 Fe5 C74 C76 104.6(14) . . . . ? C72 Fe5 C74 C76 73.7(8) . . . . ? C72 Fe5 C74 C76 -106.3(8) 3_775 . . . ? C76 Fe5 C74 C76 180.0 3_775 . . . ? C73 C74 C75 C76 0(3) . . . . ? Fe5 C74 C75 C76 -58.8(17) . . . . ? C73 C74 C75 C71 0.5(17) . . . . ? Fe5 C74 C75 C71 -57.9(6) . . . . ? C76 C74 C75 C71 0.9(14) . . . . ? C73 C74 C75 Fe5 58.3(15) . . . . ? C76 C74 C75 Fe5 58.8(17) . . . . ? C72 C71 C75 C76 178(2) . . . . ? Fe5 C71 C75 C76 -112.8(18) . . . . ? C76 C71 C75 C74 -179(2) . . . . ? C72 C71 C75 C74 -0.8(12) . . . . ? Fe5 C71 C75 C74 68.5(9) . . . . ? C76 C71 C75 Fe5 112.8(18) . . . . ? C72 C71 C75 Fe5 -69.4(7) . . . . ? C71 Fe5 C75 C76 30.8(13) . . . . ? C71 Fe5 C75 C76 -149.2(13) 3_775 . . . ? C74 Fe5 C75 C76 -46(2) 3_775 . . . ? C74 Fe5 C75 C76 134(2) . . . . ? C75 Fe5 C75 C76 5(15) 3_775 . . . ? C73 Fe5 C75 C76 -75.5(16) 3_775 . . . ? C73 Fe5 C75 C76 104.5(16) . . . . ? C72 Fe5 C75 C76 68.2(14) . . . . ? C72 Fe5 C75 C76 -111.8(14) 3_775 . . . ? C76 Fe5 C75 C76 179.998(3) 3_775 . . . ? C71 Fe5 C75 C74 -103.0(15) . . . . ? C71 Fe5 C75 C74 77.0(15) 3_775 . . . ? C74 Fe5 C75 C74 180.003(5) 3_775 . . . ? C75 Fe5 C75 C74 -129(13) 3_775 . . . ? C73 Fe5 C75 C74 150.7(13) 3_775 . . . ? C73 Fe5 C75 C74 -29.3(13) . . . . ? C72 Fe5 C75 C74 -65.6(14) . . . . ? C72 Fe5 C75 C74 114.4(14) 3_775 . . . ? C76 Fe5 C75 C74 -134(2) . . . . ? C76 Fe5 C75 C74 46(2) 3_775 . . . ? C71 Fe5 C75 C71 180.000(5) 3_775 . . . ? C74 Fe5 C75 C71 -77.0(15) 3_775 . . . ? C74 Fe5 C75 C71 103.0(15) . . . . ? C75 Fe5 C75 C71 -26(13) 3_775 . . . ? C73 Fe5 C75 C71 -106.3(7) 3_775 . . . ? C73 Fe5 C75 C71 73.7(7) . . . . ? C72 Fe5 C75 C71 37.4(5) . . . . ? C72 Fe5 C75 C71 -142.6(5) 3_775 . . . ? C76 Fe5 C75 C71 -30.8(13) . . . . ? C76 Fe5 C75 C71 149.2(13) 3_775 . . . ? C74 C75 C76 C71 2(3) . . . . ? Fe5 C75 C76 C71 -55.5(14) . . . . ? C71 C75 C76 C74 -2(3) . . . . ? Fe5 C75 C76 C74 -57.1(16) . . . . ? C74 C75 C76 Fe5 57.1(16) . . . . ? C71 C75 C76 Fe5 55.5(14) . . . . ? C72 C71 C76 C75 -3(2) . . . . ? Fe5 C71 C76 C75 56.2(14) . . . . ? C72 C71 C76 C74 -1.8(14) . . . . ? C75 C71 C76 C74 0.8(12) . . . . ? Fe5 C71 C76 C74 57.0(5) . . . . ? C72 C71 C76 Fe5 -58.8(12) . . . . ? C75 C71 C76 Fe5 -56.2(14) . . . . ? C73 C74 C76 C75 180(2) . . . . ? Fe5 C74 C76 C75 111(2) . . . . ? C75 C74 C76 C71 -179(2) . . . . ? C73 C74 C76 C71 1.1(13) . . . . ? Fe5 C74 C76 C71 -67.4(9) . . . . ? C75 C74 C76 Fe5 -111(2) . . . . ? C73 C74 C76 Fe5 68.5(10) . . . . ? C71 Fe5 C76 C75 -129(2) . . . . ? C71 Fe5 C76 C75 51(2) 3_775 . . . ? C74 Fe5 C76 C75 152.5(14) 3_775 . . . ? C74 Fe5 C76 C75 -27.5(14) . . . . ? C75 Fe5 C76 C75 180.000(3) 3_775 . . . ? C73 Fe5 C76 C75 117.5(14) 3_775 . . . ? C73 Fe5 C76 C75 -62.5(14) . . . . ? C72 Fe5 C76 C75 -98.5(14) . . . . ? C72 Fe5 C76 C75 81.5(14) 3_775 . . . ? C76 Fe5 C76 C75 -158(3) 3_775 . . . ? C71 Fe5 C76 C71 179.999(4) 3_775 . . . ? C74 Fe5 C76 C71 -78.9(13) 3_775 . . . ? C74 Fe5 C76 C71 101.1(13) . . . . ? C75 Fe5 C76 C71 129(2) . . . . ? C75 Fe5 C76 C71 -51(2) 3_775 . . . ? C73 Fe5 C76 C71 -113.9(11) 3_775 . . . ? C73 Fe5 C76 C71 66.1(11) . . . . ? C72 Fe5 C76 C71 30.0(10) . . . . ? C72 Fe5 C76 C71 -149.9(10) 3_775 . . . ? C76 Fe5 C76 C71 -30(3) 3_775 . . . ? C71 Fe5 C76 C74 -101.1(13) . . . . ? C71 Fe5 C76 C74 78.9(13) 3_775 . . . ? C74 Fe5 C76 C74 180.0 3_775 . . . ? C75 Fe5 C76 C74 27.5(14) . . . . ? C75 Fe5 C76 C74 -152.5(14) 3_775 . . . ? C73 Fe5 C76 C74 145.0(8) 3_775 . . . ? C73 Fe5 C76 C74 -35.0(8) . . . . ? C72 Fe5 C76 C74 -71.0(9) . . . . ? C72 Fe5 C76 C74 109.0(9) 3_775 . . . ? C76 Fe5 C76 C74 -131(3) 3_775 . . . ? C86 C81 C82 C83 -5(4) . . . . ? C87 C81 C82 C83 -179(2) . . . . ? C81 C82 C83 C84 -1(4) . . . . ? C82 C83 C84 C85 3(3) . . . . ? C83 C84 C85 C86 2(3) . . . . ? C82 C81 C86 C85 10(3) . . . . ? C87 C81 C86 C85 -176(2) . . . . ? C84 C85 C86 C81 -9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.409 _refine_diff_density_min -0.426 _refine_diff_density_rms 0.078 data_compound_[11]PF6 _database_code_depnum_ccdc_archive 'CCDC 249276' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (11)PF6 _chemical_melting_point ? _chemical_formula_moiety 'C30 H26 B Fe2 N2 . P F6' _chemical_formula_sum 'C30 H26 B F6 Fe2 N2 P' _chemical_formula_weight 682.01 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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.1586(14) _cell_length_b 21.716(4) _cell_length_c 15.4748(15) _cell_angle_alpha 90.00 _cell_angle_beta 108.429(11) _cell_angle_gamma 90.00 _cell_volume 3876.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 145(2) _cell_measurement_reflns_used 200 _cell_measurement_theta_min 3 _cell_measurement_theta_max 23 _exptl_crystal_description plate _exptl_crystal_colour deep_brown _exptl_crystal_size_max 1.2 _exptl_crystal_size_mid 0.74 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.169 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_absorpt_coefficient_mu 0.836 _exptl_absorpt_correction_type 'empirical, SADABS (Sheldrick, 2000)' _exptl_absorpt_correction_T_min 0.790 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 145(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type SIEMENS_SMART_CCD _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 883 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 1200 _diffrn_standards_decay_% 0.0 _diffrn_reflns_number 62615 _diffrn_reflns_av_R_equivalents 0.0664 _diffrn_reflns_av_sigmaI/netI 0.0652 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 31.03 _reflns_number_total 11213 _reflns_number_gt 6713 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'SMART (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _ccdc_disorder ; The unit cell contains two symmetry related solvate regions of 718 A^3 each. No atoms could be located in the solvate regions. Program PLATON/SQUEEZE was used to model the solvate density. The solvate density was estimated to contain about 405 electrons/cell. The high solvent content of the structure results in large displacement parameters of many atoms of both the cation and anion. The PF6 group was found to be disordered over two possible orientations, each with an occupancy factor of 0.5 . Solvent and disorder result in rather large R-values. ; _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^ > 2sigma(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. Absorption and deviations from the homogeneity of the X-ray beam were corrected by the empirical absorption correction program SADABS. The internal agreement factor, R(I)internal = 0.066 , shows the reflection data to be sound. The crystal structure of the title compound contains channels, filled with disordered solvent. The solvent fraction of 35 % is unusual for a small molecule crystal structure. Program PLATON/SQUEEZE was used to model the solvate density. The solvate density was estimated to contain about 405 electrons/cell. The large solvent content of the crystal results in disorder of both the cation and anion. Consequently most atoms show large displacement parameters. The crystal structure can not be refined with conventional methods to low R-values. Residual electron density of 3 e/A^3 is found at about 1 A from the Fe atoms and can be attributed to the large displacement amplitudes of these atoms. The PF6 anion was refined as an octahedral group distributed over two possible orientations. In this way realistic bond distances and angles were obtained. The weighting scheme was left at the default 0.1 value. The value proposed by the refinement program (proportionallity factor of 0.2 ) is unrealistic. ; _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^)+(0.10P)^2^] 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 constrained _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11212 _refine_ls_number_parameters 442 _refine_ls_number_restraints 36 _refine_ls_R_factor_all 0.2090 _refine_ls_R_factor_gt 0.1537 _refine_ls_wR_factor_ref 0.4156 _refine_ls_wR_factor_gt 0.4018 _refine_ls_goodness_of_fit_ref 2.360 _refine_ls_restrained_S_all 2.362 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.002 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 0.26932(7) 0.74218(5) 0.59964(6) 0.0488(4) Uani 1 1 d . . . Fe2 Fe 0.84091(9) 0.75536(8) 0.74228(8) 0.0958(7) Uani 1 1 d . . . N1 N 0.5498(4) 0.7761(3) 0.5660(3) 0.0374(12) Uani 1 1 d . . . N2 N 0.5689(4) 0.6693(2) 0.5896(3) 0.0394(12) Uani 1 1 d . . . B1 B 0.5567(5) 0.7292(4) 0.6441(4) 0.0348(15) Uani 1 1 d . . . C21 C 0.4407(4) 0.7279(3) 0.6731(3) 0.0312(12) Uani 1 1 d . . . C22 C 0.3906(5) 0.7788(3) 0.7084(4) 0.0430(15) Uani 1 1 d . . . H22 H 0.4173 0.8202 0.7134 0.052 Uiso 1 1 calc R . . C44 C 0.5565(6) 0.7820(4) 0.4142(4) 0.0434(15) Uani 1 1 d . . . H44 H 0.5643 0.7618 0.3620 0.052 Uiso 1 1 calc R . . C45 C 0.5589(5) 0.7491(3) 0.4916(4) 0.0341(14) Uani 1 1 d . . . C11 C 0.6697(5) 0.7405(4) 0.7304(4) 0.0485(18) Uani 1 1 d . . . C23 C 0.2956(5) 0.7570(4) 0.7343(5) 0.052(2) Uani 1 1 d . . . H23 H 0.2482 0.7811 0.7597 0.063 Uiso 1 1 calc R . . C24 C 0.2840(5) 0.6960(4) 0.7167(4) 0.0512(18) Uani 1 1 d . . . H24 H 0.2263 0.6705 0.7276 0.061 Uiso 1 1 calc R . . C46 C 0.5737(5) 0.6842(3) 0.5061(4) 0.0407(15) Uani 1 1 d . . . C25 C 0.3705(5) 0.6751(3) 0.6793(4) 0.0474(16) Uani 1 1 d . . . H25 H 0.3804 0.6341 0.6616 0.057 Uiso 1 1 calc R . . C14 C 0.8249(6) 0.7207(5) 0.8618(5) 0.075(3) Uani 1 1 d . . . H14 H 0.8800 0.6988 0.9092 0.090 Uiso 1 1 calc R . . C13 C 0.8106(6) 0.7847(6) 0.8541(5) 0.075(3) Uani 1 1 d . . . H13 H 0.8567 0.8146 0.8944 0.090 Uiso 1 1 calc R . . C41 C 0.5325(6) 0.8372(3) 0.5674(4) 0.0493(17) Uani 1 1 d . . . H41 H 0.5243 0.8560 0.6204 0.059 Uiso 1 1 calc R . . C12 C 0.7120(6) 0.7972(4) 0.7731(4) 0.0545(18) Uani 1 1 d . . . H12 H 0.6814 0.8368 0.7525 0.065 Uiso 1 1 calc R . . C42 C 0.5266(7) 0.8727(4) 0.4920(5) 0.060(2) Uani 1 1 d . . . H42 H 0.5120 0.9157 0.4918 0.072 Uiso 1 1 calc R . . C31 C 0.2499(7) 0.7634(5) 0.4672(5) 0.075(3) Uani 1 1 d . . . H31 H 0.3092 0.7682 0.4399 0.090 Uiso 1 1 calc R . . C32 C 0.2093(8) 0.8124(6) 0.5095(6) 0.088(3) Uani 1 1 d . . . H32 H 0.2373 0.8535 0.5190 0.106 Uiso 1 1 calc R . . C33 C 0.1185(8) 0.7862(6) 0.5340(6) 0.085(3) Uani 1 1 d . . . H33 H 0.0701 0.8084 0.5607 0.102 Uiso 1 1 calc R . . C1 C 0.8615(10) 0.7661(11) 0.6165(7) 0.175(10) Uani 1 1 d . . . H1 H 0.8034 0.7652 0.5586 0.210 Uiso 1 1 calc R . . C15 C 0.7429(6) 0.6960(4) 0.7866(4) 0.0570(19) Uani 1 1 d . . . H15 H 0.7363 0.6531 0.7738 0.068 Uiso 1 1 calc R . . C43 C 0.5427(7) 0.8440(4) 0.4157(4) 0.058(2) Uani 1 1 d . . . H43 H 0.5439 0.8681 0.3647 0.070 Uiso 1 1 calc R . . C34 C 0.1078(7) 0.7238(7) 0.5146(5) 0.092(4) Uani 1 1 d . . . H34 H 0.0545 0.6962 0.5277 0.110 Uiso 1 1 calc R . . C50 C 0.5786(7) 0.6102(4) 0.6170(5) 0.068(2) Uani 1 1 d . . . H50 H 0.5730 0.6004 0.6753 0.082 Uiso 1 1 calc R . . C47 C 0.5851(7) 0.6370(3) 0.4470(5) 0.0597(19) Uani 1 1 d . . . H47 H 0.5846 0.6467 0.3870 0.072 Uiso 1 1 calc R . . C35 C 0.1951(10) 0.7082(7) 0.4695(5) 0.113(4) Uani 1 1 d . . . H35 H 0.2098 0.6693 0.4474 0.135 Uiso 1 1 calc R . . C4 C 1.0039(12) 0.7301(9) 0.7468(11) 0.141(7) Uani 1 1 d . . . H4 H 1.0529 0.7040 0.7920 0.169 Uiso 1 1 calc R . . C3 C 0.9939(10) 0.7931(11) 0.7465(9) 0.152(8) Uani 1 1 d . . . H3 H 1.0460 0.8168 0.7935 0.182 Uiso 1 1 calc R . . C2 C 0.9038(10) 0.8237(10) 0.6746(8) 0.160(8) Uani 1 1 d . . . H2 H 0.8792 0.8654 0.6664 0.192 Uiso 1 1 calc R . . C48 C 0.5969(9) 0.5771(5) 0.4762(6) 0.085(3) Uani 1 1 d . . . H48 H 0.6057 0.5448 0.4376 0.102 Uiso 1 1 calc R . . C49 C 0.5956(9) 0.5651(4) 0.5648(7) 0.080(3) Uani 1 1 d . . . H49 H 0.6071 0.5242 0.5878 0.096 Uiso 1 1 calc R . . C5 C 0.9234(10) 0.7145(10) 0.6634(10) 0.160(8) Uani 1 1 d . . . H5 H 0.9113 0.6737 0.6405 0.192 Uiso 1 1 calc R . . P1 P 0.5082(7) 0.5145(2) 0.2139(4) 0.083(3) Uani 0.50 1 d PD A 1 F2 F 0.5724(15) 0.4726(9) 0.1629(14) 0.258(19) Uani 0.50 1 d PD A 1 F3 F 0.6055(15) 0.5668(8) 0.2268(9) 0.198(13) Uani 0.50 1 d PD A 1 F1 F 0.4458(15) 0.5579(8) 0.2685(10) 0.25(2) Uani 0.50 1 d PD A 1 F4 F 0.4335(17) 0.5455(8) 0.1237(9) 0.36(3) Uani 0.50 1 d PD A 1 F5 F 0.5811(11) 0.4861(6) 0.3085(8) 0.087(4) Uani 0.50 1 d PD A 1 F6 F 0.4103(12) 0.4647(7) 0.2017(9) 0.084(5) Uani 0.50 1 d PD A 1 P1' P 0.4481(13) 0.5179(7) 0.2048(7) 0.178(9) Uani 0.50 1 d PD B 2 F4' F 0.3592(15) 0.5619(6) 0.1377(9) 0.156(9) Uani 0.50 1 d PD B 2 F2' F 0.5005(14) 0.5008(6) 0.1272(9) 0.121(7) Uani 0.50 1 d PD B 2 F3' F 0.5379(17) 0.5723(6) 0.2382(9) 0.159(12) Uani 0.50 1 d PD B 2 F1' F 0.3936(19) 0.5352(8) 0.2822(10) 0.249(17) Uani 0.50 1 d PD B 2 F6' F 0.3583(16) 0.4633(7) 0.1735(13) 0.155(11) Uani 0.50 1 d PD B 2 F5' F 0.5388(15) 0.4739(7) 0.2717(12) 0.172(11) Uani 0.50 1 d PD B 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 Fe1 0.0200(4) 0.1016(9) 0.0238(5) 0.0110(4) 0.0057(3) 0.0036(4) Fe2 0.0202(5) 0.240(2) 0.0276(6) 0.0090(7) 0.0086(4) -0.0064(6) N1 0.022(2) 0.071(4) 0.019(2) 0.000(2) 0.0064(18) -0.013(2) N2 0.035(2) 0.061(3) 0.026(2) 0.010(2) 0.014(2) 0.007(2) B1 0.020(3) 0.071(5) 0.014(3) 0.000(3) 0.006(2) 0.000(3) C21 0.014(2) 0.064(4) 0.014(2) 0.006(2) 0.0035(18) 0.005(2) C22 0.039(3) 0.072(4) 0.020(3) -0.006(3) 0.013(2) -0.001(3) C44 0.051(4) 0.068(5) 0.016(3) 0.006(3) 0.017(3) 0.005(3) C45 0.028(3) 0.062(4) 0.018(3) -0.003(2) 0.015(2) -0.008(2) C11 0.019(2) 0.114(6) 0.015(3) 0.006(3) 0.008(2) -0.004(3) C23 0.019(3) 0.107(7) 0.034(3) -0.004(3) 0.014(2) -0.001(3) C24 0.032(3) 0.082(6) 0.035(3) 0.022(3) 0.005(3) -0.008(3) C46 0.037(3) 0.071(5) 0.018(2) 0.003(3) 0.013(2) 0.008(3) C25 0.036(3) 0.073(5) 0.036(3) 0.012(3) 0.016(3) -0.009(3) C14 0.036(4) 0.161(9) 0.026(4) 0.014(5) 0.005(3) 0.027(5) C13 0.032(3) 0.164(9) 0.028(3) -0.025(5) 0.009(3) -0.040(5) C41 0.077(5) 0.052(4) 0.024(3) -0.007(3) 0.022(3) -0.012(3) C12 0.051(4) 0.076(5) 0.032(3) -0.002(3) 0.007(3) -0.009(4) C42 0.087(6) 0.052(4) 0.038(4) -0.007(3) 0.016(4) -0.024(4) C31 0.040(4) 0.160(9) 0.019(3) 0.012(4) -0.001(3) 0.016(5) C32 0.059(5) 0.144(9) 0.048(5) 0.030(5) -0.003(4) 0.013(5) C33 0.047(5) 0.167(10) 0.040(4) 0.030(6) 0.013(4) 0.036(6) C1 0.048(6) 0.45(3) 0.032(5) -0.001(10) 0.020(4) -0.085(11) C15 0.043(4) 0.088(6) 0.033(3) 0.015(3) 0.002(3) 0.006(3) C43 0.081(5) 0.082(6) 0.018(3) 0.010(3) 0.025(3) -0.015(4) C34 0.034(4) 0.216(13) 0.021(4) 0.007(5) 0.003(3) -0.007(6) C50 0.077(5) 0.093(6) 0.040(4) 0.017(4) 0.027(4) 0.032(5) C47 0.085(5) 0.057(5) 0.039(4) -0.008(3) 0.022(4) 0.000(4) C35 0.085(7) 0.208(13) 0.023(4) -0.022(6) -0.014(4) -0.044(8) C4 0.054(7) 0.31(2) 0.080(9) -0.033(13) 0.045(7) 0.011(11) C3 0.043(6) 0.36(3) 0.050(6) 0.016(12) 0.016(5) -0.059(11) C2 0.074(7) 0.35(2) 0.062(7) 0.031(10) 0.023(6) -0.066(11) C48 0.119(8) 0.086(7) 0.056(5) -0.010(5) 0.035(5) 0.027(6) C49 0.118(8) 0.036(4) 0.105(7) 0.005(4) 0.062(6) 0.011(4) C5 0.054(6) 0.37(3) 0.083(9) -0.059(12) 0.056(7) -0.014(10) P1 0.181(7) 0.021(3) 0.033(2) 0.005(2) 0.012(3) -0.040(4) F2 0.20(2) 0.35(4) 0.30(3) -0.26(3) 0.20(3) -0.13(2) F3 0.20(2) 0.29(3) 0.067(11) 0.079(13) -0.020(12) -0.113(19) F1 0.34(3) 0.149(19) 0.144(19) -0.099(17) -0.11(2) 0.16(2) F4 0.44(4) 0.30(3) 0.151(18) 0.19(2) -0.18(2) -0.32(3) F5 0.107(10) 0.093(11) 0.067(7) 0.006(6) 0.036(7) 0.005(8) F6 0.120(11) 0.087(11) 0.064(8) 0.009(7) 0.055(8) -0.014(9) P1' 0.34(2) 0.158(12) 0.068(7) 0.045(8) 0.106(11) 0.104(14) F4' 0.26(2) 0.103(11) 0.100(11) -0.011(9) 0.056(14) 0.051(14) F2' 0.23(2) 0.081(9) 0.109(11) -0.031(7) 0.137(14) -0.010(10) F3' 0.37(4) 0.078(10) 0.071(10) 0.024(8) 0.137(18) 0.020(15) F1' 0.54(5) 0.172(19) 0.123(14) 0.083(13) 0.24(2) 0.15(2) F6' 0.27(3) 0.075(12) 0.148(19) 0.040(11) 0.10(2) 0.075(14) F5' 0.18(2) 0.070(10) 0.24(3) 0.041(15) 0.031(19) -0.059(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 C22 2.018(6) . ? Fe1 C24 2.028(6) . ? Fe1 C34 2.028(8) . ? Fe1 C23 2.032(7) . ? Fe1 C33 2.033(8) . ? Fe1 C32 2.039(9) . ? Fe1 C31 2.040(7) . ? Fe1 C25 2.048(7) . ? Fe1 C21 2.057(5) . ? Fe1 C35 2.066(8) . ? Fe2 C13 1.985(7) . ? Fe2 C12 1.995(8) . ? Fe2 C5 2.014(11) . ? Fe2 C3 2.015(11) . ? Fe2 C15 2.017(8) . ? Fe2 C4 2.036(12) . ? Fe2 C1 2.052(9) . ? Fe2 C11 2.056(5) . ? Fe2 C14 2.062(8) . ? Fe2 C2 2.094(14) . ? N1 C45 1.327(7) . ? N1 C41 1.343(8) . ? N1 B1 1.563(8) . ? N2 C50 1.345(10) . ? N2 C46 1.352(7) . ? N2 B1 1.583(9) . ? B1 C11 1.604(8) . ? B1 C21 1.611(7) . ? C21 C25 1.450(8) . ? C21 C22 1.449(8) . ? C22 C23 1.420(8) . ? C44 C43 1.359(10) . ? C44 C45 1.387(8) . ? C45 C46 1.429(8) . ? C11 C15 1.412(9) . ? C11 C12 1.415(10) . ? C23 C24 1.351(10) . ? C24 C25 1.424(9) . ? C46 C47 1.409(9) . ? C14 C15 1.379(11) . ? C14 C13 1.400(15) . ? C13 C12 1.460(10) . ? C41 C42 1.382(9) . ? C42 C43 1.402(10) . ? C31 C35 1.378(15) . ? C31 C32 1.416(13) . ? C32 C33 1.397(13) . ? C33 C34 1.385(16) . ? C1 C5 1.42(3) . ? C1 C2 1.53(2) . ? C34 C35 1.482(15) . ? C50 C49 1.326(11) . ? C47 C48 1.368(12) . ? C4 C3 1.37(2) . ? C4 C5 1.392(19) . ? C3 C2 1.45(2) . ? C48 C49 1.401(12) . ? P1 F2 1.565(8) . ? P1 F4 1.558(11) . ? P1 F5 1.577(11) . ? P1 F6 1.574(12) . ? P1 F3 1.606(12) . ? P1 F1 1.608(9) . ? P1' F4' 1.564(13) . ? P1' F3' 1.579(14) . ? P1' F5' 1.575(14) . ? P1' F1' 1.585(13) . ? P1' F2' 1.572(12) . ? P1' F6' 1.582(15) . ? 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 C22 Fe1 C24 67.4(3) . . ? C22 Fe1 C34 157.1(4) . . ? C24 Fe1 C34 106.0(3) . . ? C22 Fe1 C23 41.0(2) . . ? C24 Fe1 C23 38.9(3) . . ? C34 Fe1 C23 120.2(3) . . ? C22 Fe1 C33 122.5(4) . . ? C24 Fe1 C33 119.3(3) . . ? C34 Fe1 C33 39.9(5) . . ? C23 Fe1 C33 105.2(3) . . ? C22 Fe1 C32 106.6(4) . . ? C24 Fe1 C32 153.1(4) . . ? C34 Fe1 C32 68.9(5) . . ? C23 Fe1 C32 119.3(4) . . ? C33 Fe1 C32 40.1(4) . . ? C22 Fe1 C31 124.8(3) . . ? C24 Fe1 C31 163.4(4) . . ? C34 Fe1 C31 67.2(4) . . ? C23 Fe1 C31 157.7(4) . . ? C33 Fe1 C31 65.9(3) . . ? C32 Fe1 C31 40.6(4) . . ? C22 Fe1 C25 68.7(3) . . ? C24 Fe1 C25 40.9(3) . . ? C34 Fe1 C25 121.7(4) . . ? C23 Fe1 C25 68.0(3) . . ? C33 Fe1 C25 155.6(4) . . ? C32 Fe1 C25 163.8(3) . . ? C31 Fe1 C25 128.5(3) . . ? C22 Fe1 C21 41.6(2) . . ? C24 Fe1 C21 69.1(2) . . ? C34 Fe1 C21 158.9(4) . . ? C23 Fe1 C21 69.7(2) . . ? C33 Fe1 C21 160.6(4) . . ? C32 Fe1 C21 124.9(3) . . ? C31 Fe1 C21 111.4(3) . . ? C25 Fe1 C21 41.4(2) . . ? C22 Fe1 C35 158.9(4) . . ? C24 Fe1 C35 125.6(5) . . ? C34 Fe1 C35 42.4(4) . . ? C23 Fe1 C35 159.3(4) . . ? C33 Fe1 C35 68.5(5) . . ? C32 Fe1 C35 69.4(5) . . ? C31 Fe1 C35 39.2(4) . . ? C25 Fe1 C35 109.1(5) . . ? C21 Fe1 C35 122.6(4) . . ? C13 Fe2 C12 43.1(3) . . ? C13 Fe2 C5 159.2(6) . . ? C12 Fe2 C5 157.6(5) . . ? C13 Fe2 C3 105.4(5) . . ? C12 Fe2 C3 126.4(7) . . ? C5 Fe2 C3 64.4(8) . . ? C13 Fe2 C15 67.4(4) . . ? C12 Fe2 C15 67.5(3) . . ? C5 Fe2 C15 112.7(6) . . ? C3 Fe2 C15 152.6(5) . . ? C13 Fe2 C4 120.3(5) . . ? C12 Fe2 C4 160.7(5) . . ? C5 Fe2 C4 40.2(5) . . ? C3 Fe2 C4 39.7(7) . . ? C15 Fe2 C4 119.3(6) . . ? C13 Fe2 C1 154.4(8) . . ? C12 Fe2 C1 121.0(6) . . ? C5 Fe2 C1 40.7(7) . . ? C3 Fe2 C1 66.2(5) . . ? C15 Fe2 C1 131.1(5) . . ? C4 Fe2 C1 69.7(6) . . ? C13 Fe2 C11 70.5(2) . . ? C12 Fe2 C11 40.8(3) . . ? C5 Fe2 C11 124.1(5) . . ? C3 Fe2 C11 164.7(7) . . ? C15 Fe2 C11 40.6(3) . . ? C4 Fe2 C11 155.2(6) . . ? C1 Fe2 C11 110.9(4) . . ? C13 Fe2 C14 40.4(4) . . ? C12 Fe2 C14 69.4(3) . . ? C5 Fe2 C14 126.1(7) . . ? C3 Fe2 C14 117.8(4) . . ? C15 Fe2 C14 39.5(3) . . ? C4 Fe2 C14 103.8(5) . . ? C1 Fe2 C14 165.1(7) . . ? C11 Fe2 C14 69.1(3) . . ? C13 Fe2 C2 114.0(6) . . ? C12 Fe2 C2 103.6(6) . . ? C5 Fe2 C2 71.2(8) . . ? C3 Fe2 C2 41.3(6) . . ? C15 Fe2 C2 166.1(4) . . ? C4 Fe2 C2 72.7(7) . . ? C1 Fe2 C2 43.3(7) . . ? C11 Fe2 C2 125.8(5) . . ? C14 Fe2 C2 149.3(5) . . ? C45 N1 C41 120.4(5) . . ? C45 N1 B1 112.5(5) . . ? C41 N1 B1 127.0(5) . . ? C50 N2 C46 120.3(6) . . ? C50 N2 B1 129.1(5) . . ? C46 N2 B1 110.6(5) . . ? N1 B1 N2 96.6(4) . . ? N1 B1 C11 111.5(5) . . ? N2 B1 C11 111.7(5) . . ? N1 B1 C21 112.9(5) . . ? N2 B1 C21 111.9(5) . . ? C11 B1 C21 111.4(4) . . ? C25 C21 C22 104.6(5) . . ? C25 C21 B1 128.2(6) . . ? C22 C21 B1 126.9(6) . . ? C25 C21 Fe1 69.0(3) . . ? C22 C21 Fe1 67.7(3) . . ? B1 C21 Fe1 131.8(4) . . ? C23 C22 C21 109.2(6) . . ? C23 C22 Fe1 70.0(4) . . ? C21 C22 Fe1 70.6(3) . . ? C43 C44 C45 117.7(5) . . ? N1 C45 C44 122.4(6) . . ? N1 C45 C46 110.0(5) . . ? C44 C45 C46 127.6(5) . . ? C15 C11 C12 104.1(6) . . ? C15 C11 B1 128.0(7) . . ? C12 C11 B1 127.7(6) . . ? C15 C11 Fe2 68.2(4) . . ? C12 C11 Fe2 67.3(4) . . ? B1 C11 Fe2 132.5(4) . . ? C24 C23 C22 108.1(6) . . ? C24 C23 Fe1 70.4(4) . . ? C22 C23 Fe1 68.9(3) . . ? C23 C24 C25 110.6(6) . . ? C23 C24 Fe1 70.7(4) . . ? C25 C24 Fe1 70.3(4) . . ? N2 C46 C47 119.3(6) . . ? N2 C46 C45 110.1(5) . . ? C47 C46 C45 130.5(5) . . ? C24 C25 C21 107.5(6) . . ? C24 C25 Fe1 68.8(4) . . ? C21 C25 Fe1 69.7(3) . . ? C15 C14 C13 106.1(6) . . ? C15 C14 Fe2 68.5(4) . . ? C13 C14 Fe2 66.8(4) . . ? C14 C13 C12 107.7(7) . . ? C14 C13 Fe2 72.7(5) . . ? C12 C13 Fe2 68.9(4) . . ? N1 C41 C42 120.3(6) . . ? C11 C12 C13 108.5(7) . . ? C11 C12 Fe2 71.9(4) . . ? C13 C12 Fe2 68.1(4) . . ? C41 C42 C43 118.5(7) . . ? C35 C31 C32 113.6(10) . . ? C35 C31 Fe1 71.4(5) . . ? C32 C31 Fe1 69.7(5) . . ? C33 C32 C31 103.9(10) . . ? C33 C32 Fe1 69.7(5) . . ? C31 C32 Fe1 69.7(5) . . ? C34 C33 C32 111.5(9) . . ? C34 C33 Fe1 69.9(5) . . ? C32 C33 Fe1 70.2(5) . . ? C5 C1 C2 108.7(11) . . ? C5 C1 Fe2 68.2(6) . . ? C2 C1 Fe2 69.8(6) . . ? C14 C15 C11 113.6(8) . . ? C14 C15 Fe2 72.0(5) . . ? C11 C15 Fe2 71.2(4) . . ? C44 C43 C42 120.4(6) . . ? C33 C34 C35 107.1(10) . . ? C33 C34 Fe1 70.2(5) . . ? C35 C34 Fe1 70.1(4) . . ? C49 C50 N2 121.8(7) . . ? C48 C47 C46 119.8(7) . . ? C31 C35 C34 103.7(12) . . ? C31 C35 Fe1 69.4(5) . . ? C34 C35 Fe1 67.4(5) . . ? C3 C4 C5 101.7(18) . . ? C3 C4 Fe2 69.3(7) . . ? C5 C4 Fe2 69.0(7) . . ? C4 C3 C2 120.1(16) . . ? C4 C3 Fe2 71.0(8) . . ? C2 C3 Fe2 72.3(6) . . ? C3 C2 C1 96.3(17) . . ? C3 C2 Fe2 66.4(7) . . ? C1 C2 Fe2 66.9(7) . . ? C47 C48 C49 117.9(7) . . ? C50 C49 C48 120.7(8) . . ? C4 C5 C1 112.8(18) . . ? C4 C5 Fe2 70.8(7) . . ? C1 C5 Fe2 71.1(8) . . ? F2 P1 F4 92.4(9) . . ? F2 P1 F5 90.9(9) . . ? F4 P1 F5 176.6(9) . . ? F2 P1 F6 91.1(8) . . ? F4 P1 F6 89.1(7) . . ? F5 P1 F6 91.4(7) . . ? F2 P1 F3 90.5(8) . . ? F4 P1 F3 90.2(6) . . ? F5 P1 F3 89.2(7) . . ? F6 P1 F3 178.3(10) . . ? F2 P1 F1 178.3(10) . . ? F4 P1 F1 88.8(9) . . ? F5 P1 F1 87.8(6) . . ? F6 P1 F1 90.1(8) . . ? F3 P1 F1 88.3(8) . . ? F4' P1' F3' 91.3(9) . . ? F4' P1' F5' 179.3(12) . . ? F3' P1' F5' 88.3(9) . . ? F4' P1' F1' 89.5(9) . . ? F3' P1' F1' 89.3(9) . . ? F5' P1' F1' 91.1(9) . . ? F4' P1' F2' 90.0(8) . . ? F3' P1' F2' 91.2(9) . . ? F5' P1' F2' 89.4(9) . . ? F1' P1' F2' 179.3(12) . . ? F4' P1' F6' 89.4(9) . . ? F3' P1' F6' 178.8(10) . . ? F5' P1' F6' 91.0(9) . . ? F1' P1' F6' 89.7(10) . . ? F2' P1' F6' 89.8(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C45 N1 B1 N2 -1.3(5) . . . . ? C41 N1 B1 N2 176.3(5) . . . . ? C45 N1 B1 C11 115.1(5) . . . . ? C41 N1 B1 C11 -67.2(7) . . . . ? C45 N1 B1 C21 -118.5(5) . . . . ? C41 N1 B1 C21 59.2(8) . . . . ? C50 N2 B1 N1 -179.6(6) . . . . ? C46 N2 B1 N1 2.9(5) . . . . ? C50 N2 B1 C11 64.1(8) . . . . ? C46 N2 B1 C11 -113.4(5) . . . . ? C50 N2 B1 C21 -61.6(8) . . . . ? C46 N2 B1 C21 120.9(5) . . . . ? N1 B1 C21 C25 127.1(6) . . . . ? N2 B1 C21 C25 19.4(7) . . . . ? C11 B1 C21 C25 -106.5(7) . . . . ? N1 B1 C21 C22 -60.1(7) . . . . ? N2 B1 C21 C22 -167.9(5) . . . . ? C11 B1 C21 C22 66.2(8) . . . . ? N1 B1 C21 Fe1 31.9(8) . . . . ? N2 B1 C21 Fe1 -75.8(7) . . . . ? C11 B1 C21 Fe1 158.3(5) . . . . ? C22 Fe1 C21 C25 116.7(5) . . . . ? C24 Fe1 C21 C25 37.7(4) . . . . ? C34 Fe1 C21 C25 -42.7(9) . . . . ? C23 Fe1 C21 C25 79.3(4) . . . . ? C33 Fe1 C21 C25 157.4(8) . . . . ? C32 Fe1 C21 C25 -168.4(5) . . . . ? C31 Fe1 C21 C25 -124.5(5) . . . . ? C35 Fe1 C21 C25 -82.0(6) . . . . ? C24 Fe1 C21 C22 -79.0(4) . . . . ? C34 Fe1 C21 C22 -159.4(7) . . . . ? C23 Fe1 C21 C22 -37.3(4) . . . . ? C33 Fe1 C21 C22 40.7(9) . . . . ? C32 Fe1 C21 C22 74.9(5) . . . . ? C31 Fe1 C21 C22 118.8(5) . . . . ? C25 Fe1 C21 C22 -116.7(5) . . . . ? C35 Fe1 C21 C22 161.3(5) . . . . ? C22 Fe1 C21 B1 -120.3(7) . . . . ? C24 Fe1 C21 B1 160.7(7) . . . . ? C34 Fe1 C21 B1 80.3(10) . . . . ? C23 Fe1 C21 B1 -157.7(7) . . . . ? C33 Fe1 C21 B1 -79.6(11) . . . . ? C32 Fe1 C21 B1 -45.4(8) . . . . ? C31 Fe1 C21 B1 -1.5(7) . . . . ? C25 Fe1 C21 B1 123.0(7) . . . . ? C35 Fe1 C21 B1 41.0(8) . . . . ? C25 C21 C22 C23 0.1(6) . . . . ? B1 C21 C22 C23 -174.0(5) . . . . ? Fe1 C21 C22 C23 59.6(4) . . . . ? C25 C21 C22 Fe1 -59.5(4) . . . . ? B1 C21 C22 Fe1 126.4(5) . . . . ? C24 Fe1 C22 C23 -36.3(4) . . . . ? C34 Fe1 C22 C23 41.1(12) . . . . ? C33 Fe1 C22 C23 75.0(6) . . . . ? C32 Fe1 C22 C23 115.8(5) . . . . ? C31 Fe1 C22 C23 156.6(5) . . . . ? C25 Fe1 C22 C23 -80.6(5) . . . . ? C21 Fe1 C22 C23 -119.9(6) . . . . ? C35 Fe1 C22 C23 -168.5(13) . . . . ? C24 Fe1 C22 C21 83.6(4) . . . . ? C34 Fe1 C22 C21 161.0(10) . . . . ? C23 Fe1 C22 C21 119.9(6) . . . . ? C33 Fe1 C22 C21 -165.1(4) . . . . ? C32 Fe1 C22 C21 -124.3(4) . . . . ? C31 Fe1 C22 C21 -83.5(5) . . . . ? C25 Fe1 C22 C21 39.3(3) . . . . ? C35 Fe1 C22 C21 -48.6(14) . . . . ? C41 N1 C45 C44 3.0(8) . . . . ? B1 N1 C45 C44 -179.2(5) . . . . ? C41 N1 C45 C46 -178.4(5) . . . . ? B1 N1 C45 C46 -0.6(6) . . . . ? C43 C44 C45 N1 -0.9(9) . . . . ? C43 C44 C45 C46 -179.3(6) . . . . ? N1 B1 C11 C15 -140.6(6) . . . . ? N2 B1 C11 C15 -33.7(8) . . . . ? C21 B1 C11 C15 92.2(7) . . . . ? N1 B1 C11 C12 46.4(8) . . . . ? N2 B1 C11 C12 153.3(6) . . . . ? C21 B1 C11 C12 -80.8(8) . . . . ? N1 B1 C11 Fe2 -46.2(9) . . . . ? N2 B1 C11 Fe2 60.7(8) . . . . ? C21 B1 C11 Fe2 -173.4(5) . . . . ? C13 Fe2 C11 C15 -77.7(5) . . . . ? C12 Fe2 C11 C15 -116.8(6) . . . . ? C5 Fe2 C11 C15 85.7(8) . . . . ? C3 Fe2 C11 C15 -154.5(16) . . . . ? C4 Fe2 C11 C15 42.8(12) . . . . ? C1 Fe2 C11 C15 129.5(8) . . . . ? C14 Fe2 C11 C15 -34.5(5) . . . . ? C2 Fe2 C11 C15 176.2(7) . . . . ? C13 Fe2 C11 C12 39.1(5) . . . . ? C5 Fe2 C11 C12 -157.5(8) . . . . ? C3 Fe2 C11 C12 -37.7(17) . . . . ? C15 Fe2 C11 C12 116.8(6) . . . . ? C4 Fe2 C11 C12 159.6(11) . . . . ? C1 Fe2 C11 C12 -113.7(8) . . . . ? C14 Fe2 C11 C12 82.3(5) . . . . ? C2 Fe2 C11 C12 -66.9(7) . . . . ? C13 Fe2 C11 B1 160.1(8) . . . . ? C12 Fe2 C11 B1 121.0(9) . . . . ? C5 Fe2 C11 B1 -36.5(11) . . . . ? C3 Fe2 C11 B1 83.3(18) . . . . ? C15 Fe2 C11 B1 -122.2(9) . . . . ? C4 Fe2 C11 B1 -79.3(14) . . . . ? C1 Fe2 C11 B1 7.4(10) . . . . ? C14 Fe2 C11 B1 -156.7(8) . . . . ? C2 Fe2 C11 B1 54.1(10) . . . . ? C21 C22 C23 C24 -0.3(7) . . . . ? Fe1 C22 C23 C24 59.7(5) . . . . ? C21 C22 C23 Fe1 -60.0(4) . . . . ? C22 Fe1 C23 C24 -119.4(6) . . . . ? C34 Fe1 C23 C24 77.7(6) . . . . ? C33 Fe1 C23 C24 118.1(5) . . . . ? C32 Fe1 C23 C24 159.0(4) . . . . ? C31 Fe1 C23 C24 -178.7(7) . . . . ? C25 Fe1 C23 C24 -37.1(4) . . . . ? C21 Fe1 C23 C24 -81.6(4) . . . . ? C35 Fe1 C23 C24 48.9(14) . . . . ? C24 Fe1 C23 C22 119.4(6) . . . . ? C34 Fe1 C23 C22 -162.8(6) . . . . ? C33 Fe1 C23 C22 -122.4(5) . . . . ? C32 Fe1 C23 C22 -81.6(5) . . . . ? C31 Fe1 C23 C22 -59.3(9) . . . . ? C25 Fe1 C23 C22 82.3(4) . . . . ? C21 Fe1 C23 C22 37.9(4) . . . . ? C35 Fe1 C23 C22 168.3(13) . . . . ? C22 C23 C24 C25 0.4(7) . . . . ? Fe1 C23 C24 C25 59.2(4) . . . . ? C22 C23 C24 Fe1 -58.8(5) . . . . ? C22 Fe1 C24 C23 38.3(4) . . . . ? C34 Fe1 C24 C23 -118.5(5) . . . . ? C33 Fe1 C24 C23 -77.4(6) . . . . ? C32 Fe1 C24 C23 -43.7(9) . . . . ? C31 Fe1 C24 C23 178.3(10) . . . . ? C25 Fe1 C24 C23 121.4(5) . . . . ? C21 Fe1 C24 C23 83.2(4) . . . . ? C35 Fe1 C24 C23 -160.9(5) . . . . ? C22 Fe1 C24 C25 -83.1(4) . . . . ? C34 Fe1 C24 C25 120.2(5) . . . . ? C23 Fe1 C24 C25 -121.4(5) . . . . ? C33 Fe1 C24 C25 161.2(6) . . . . ? C32 Fe1 C24 C25 -165.1(7) . . . . ? C31 Fe1 C24 C25 57.0(11) . . . . ? C21 Fe1 C24 C25 -38.1(4) . . . . ? C35 Fe1 C24 C25 77.8(6) . . . . ? C50 N2 C46 C47 2.1(9) . . . . ? B1 N2 C46 C47 179.8(6) . . . . ? C50 N2 C46 C45 178.7(6) . . . . ? B1 N2 C46 C45 -3.6(6) . . . . ? N1 C45 C46 N2 2.7(7) . . . . ? C44 C45 C46 N2 -178.8(6) . . . . ? N1 C45 C46 C47 178.8(7) . . . . ? C44 C45 C46 C47 -2.7(11) . . . . ? C23 C24 C25 C21 -0.3(7) . . . . ? Fe1 C24 C25 C21 59.1(4) . . . . ? C23 C24 C25 Fe1 -59.4(5) . . . . ? C22 C21 C25 C24 0.1(6) . . . . ? B1 C21 C25 C24 174.1(5) . . . . ? Fe1 C21 C25 C24 -58.6(4) . . . . ? C22 C21 C25 Fe1 58.7(3) . . . . ? B1 C21 C25 Fe1 -127.3(5) . . . . ? C22 Fe1 C25 C24 79.6(4) . . . . ? C34 Fe1 C25 C24 -77.5(5) . . . . ? C23 Fe1 C25 C24 35.3(4) . . . . ? C33 Fe1 C25 C24 -42.8(11) . . . . ? C32 Fe1 C25 C24 155.4(13) . . . . ? C31 Fe1 C25 C24 -162.2(5) . . . . ? C21 Fe1 C25 C24 119.2(6) . . . . ? C35 Fe1 C25 C24 -122.8(5) . . . . ? C22 Fe1 C25 C21 -39.6(3) . . . . ? C24 Fe1 C25 C21 -119.2(6) . . . . ? C34 Fe1 C25 C21 163.3(4) . . . . ? C23 Fe1 C25 C21 -83.9(4) . . . . ? C33 Fe1 C25 C21 -162.0(9) . . . . ? C32 Fe1 C25 C21 36.2(15) . . . . ? C31 Fe1 C25 C21 78.6(5) . . . . ? C35 Fe1 C25 C21 118.0(5) . . . . ? C13 Fe2 C14 C15 119.5(6) . . . . ? C12 Fe2 C14 C15 79.2(5) . . . . ? C5 Fe2 C14 C15 -82.3(7) . . . . ? C3 Fe2 C14 C15 -159.6(9) . . . . ? C4 Fe2 C14 C15 -119.6(7) . . . . ? C1 Fe2 C14 C15 -57.4(16) . . . . ? C11 Fe2 C14 C15 35.4(5) . . . . ? C2 Fe2 C14 C15 161.1(10) . . . . ? C12 Fe2 C14 C13 -40.3(4) . . . . ? C5 Fe2 C14 C13 158.2(6) . . . . ? C3 Fe2 C14 C13 80.9(8) . . . . ? C15 Fe2 C14 C13 -119.5(6) . . . . ? C4 Fe2 C14 C13 120.8(6) . . . . ? C1 Fe2 C14 C13 -177.0(14) . . . . ? C11 Fe2 C14 C13 -84.1(4) . . . . ? C2 Fe2 C14 C13 41.6(11) . . . . ? C15 C14 C13 C12 2.9(7) . . . . ? Fe2 C14 C13 C12 60.3(5) . . . . ? C15 C14 C13 Fe2 -57.4(5) . . . . ? C12 Fe2 C13 C14 117.5(6) . . . . ? C5 Fe2 C13 C14 -57.9(19) . . . . ? C3 Fe2 C13 C14 -115.1(7) . . . . ? C15 Fe2 C13 C14 36.8(4) . . . . ? C4 Fe2 C13 C14 -74.9(8) . . . . ? C1 Fe2 C13 C14 178.2(8) . . . . ? C11 Fe2 C13 C14 80.3(4) . . . . ? C2 Fe2 C13 C14 -158.2(6) . . . . ? C5 Fe2 C13 C12 -175.3(17) . . . . ? C3 Fe2 C13 C12 127.4(7) . . . . ? C15 Fe2 C13 C12 -80.6(5) . . . . ? C4 Fe2 C13 C12 167.6(8) . . . . ? C1 Fe2 C13 C12 60.7(10) . . . . ? C11 Fe2 C13 C12 -37.2(4) . . . . ? C14 Fe2 C13 C12 -117.5(6) . . . . ? C2 Fe2 C13 C12 84.3(6) . . . . ? C45 N1 C41 C42 -1.5(9) . . . . ? B1 N1 C41 C42 -178.9(6) . . . . ? C15 C11 C12 C13 0.3(7) . . . . ? B1 C11 C12 C13 174.6(5) . . . . ? Fe2 C11 C12 C13 -58.4(5) . . . . ? C15 C11 C12 Fe2 58.7(4) . . . . ? B1 C11 C12 Fe2 -127.0(5) . . . . ? C14 C13 C12 C11 -2.0(7) . . . . ? Fe2 C13 C12 C11 60.8(5) . . . . ? C14 C13 C12 Fe2 -62.8(5) . . . . ? C13 Fe2 C12 C11 -119.4(7) . . . . ? C5 Fe2 C12 C11 56.2(17) . . . . ? C3 Fe2 C12 C11 168.5(5) . . . . ? C15 Fe2 C12 C11 -38.9(4) . . . . ? C4 Fe2 C12 C11 -153.7(18) . . . . ? C1 Fe2 C12 C11 86.6(7) . . . . ? C14 Fe2 C12 C11 -81.5(5) . . . . ? C2 Fe2 C12 C11 129.9(5) . . . . ? C5 Fe2 C12 C13 175.7(17) . . . . ? C3 Fe2 C12 C13 -72.1(7) . . . . ? C15 Fe2 C12 C13 80.5(5) . . . . ? C4 Fe2 C12 C13 -34(2) . . . . ? C1 Fe2 C12 C13 -153.9(7) . . . . ? C11 Fe2 C12 C13 119.4(7) . . . . ? C14 Fe2 C12 C13 37.9(5) . . . . ? C2 Fe2 C12 C13 -110.7(6) . . . . ? N1 C41 C42 C43 -2.0(11) . . . . ? C22 Fe1 C31 C35 161.0(7) . . . . ? C24 Fe1 C31 C35 27.2(14) . . . . ? C34 Fe1 C31 C35 -41.4(8) . . . . ? C23 Fe1 C31 C35 -155.6(8) . . . . ? C33 Fe1 C31 C35 -85.0(8) . . . . ? C32 Fe1 C31 C35 -125.1(10) . . . . ? C25 Fe1 C31 C35 71.7(8) . . . . ? C21 Fe1 C31 C35 115.8(7) . . . . ? C22 Fe1 C31 C32 -73.9(6) . . . . ? C24 Fe1 C31 C32 152.3(9) . . . . ? C34 Fe1 C31 C32 83.7(7) . . . . ? C23 Fe1 C31 C32 -30.5(10) . . . . ? C33 Fe1 C31 C32 40.1(6) . . . . ? C25 Fe1 C31 C32 -163.2(5) . . . . ? C21 Fe1 C31 C32 -119.1(5) . . . . ? C35 Fe1 C31 C32 125.1(10) . . . . ? C35 C31 C32 C33 -4.0(9) . . . . ? Fe1 C31 C32 C33 -61.8(5) . . . . ? C35 C31 C32 Fe1 57.8(6) . . . . ? C22 Fe1 C32 C33 -121.1(7) . . . . ? C24 Fe1 C32 C33 -48.7(11) . . . . ? C34 Fe1 C32 C33 35.1(6) . . . . ? C23 Fe1 C32 C33 -78.5(7) . . . . ? C31 Fe1 C32 C33 114.3(9) . . . . ? C25 Fe1 C32 C33 168.5(12) . . . . ? C21 Fe1 C32 C33 -163.2(6) . . . . ? C35 Fe1 C32 C33 80.7(7) . . . . ? C22 Fe1 C32 C31 124.6(5) . . . . ? C24 Fe1 C32 C31 -162.9(7) . . . . ? C34 Fe1 C32 C31 -79.1(6) . . . . ? C23 Fe1 C32 C31 167.2(5) . . . . ? C33 Fe1 C32 C31 -114.3(9) . . . . ? C25 Fe1 C32 C31 54.2(15) . . . . ? C21 Fe1 C32 C31 82.6(6) . . . . ? C35 Fe1 C32 C31 -33.5(6) . . . . ? C31 C32 C33 C34 4.1(9) . . . . ? Fe1 C32 C33 C34 -57.7(6) . . . . ? C31 C32 C33 Fe1 61.8(5) . . . . ? C22 Fe1 C33 C34 -160.2(4) . . . . ? C24 Fe1 C33 C34 -79.7(6) . . . . ? C23 Fe1 C33 C34 -119.2(5) . . . . ? C32 Fe1 C33 C34 123.2(9) . . . . ? C31 Fe1 C33 C34 82.6(6) . . . . ? C25 Fe1 C33 C34 -49.1(11) . . . . ? C21 Fe1 C33 C34 168.8(7) . . . . ? C35 Fe1 C33 C34 40.0(6) . . . . ? C22 Fe1 C33 C32 76.6(7) . . . . ? C24 Fe1 C33 C32 157.1(6) . . . . ? C34 Fe1 C33 C32 -123.2(8) . . . . ? C23 Fe1 C33 C32 117.7(6) . . . . ? C31 Fe1 C33 C32 -40.6(6) . . . . ? C25 Fe1 C33 C32 -172.2(8) . . . . ? C21 Fe1 C33 C32 45.7(12) . . . . ? C35 Fe1 C33 C32 -83.2(7) . . . . ? C13 Fe2 C1 C5 153.2(10) . . . . ? C12 Fe2 C1 C5 -162.8(8) . . . . ? C3 Fe2 C1 C5 77.8(11) . . . . ? C15 Fe2 C1 C5 -76.7(9) . . . . ? C4 Fe2 C1 C5 35.0(10) . . . . ? C11 Fe2 C1 C5 -118.5(8) . . . . ? C14 Fe2 C1 C5 -31.4(18) . . . . ? C2 Fe2 C1 C5 121.0(11) . . . . ? C13 Fe2 C1 C2 32.2(13) . . . . ? C12 Fe2 C1 C2 76.2(8) . . . . ? C5 Fe2 C1 C2 -121.0(11) . . . . ? C3 Fe2 C1 C2 -43.2(10) . . . . ? C15 Fe2 C1 C2 162.3(7) . . . . ? C4 Fe2 C1 C2 -86.0(9) . . . . ? C11 Fe2 C1 C2 120.6(8) . . . . ? C14 Fe2 C1 C2 -152.3(14) . . . . ? C13 C14 C15 C11 -2.9(8) . . . . ? Fe2 C14 C15 C11 -59.3(5) . . . . ? C13 C14 C15 Fe2 56.4(5) . . . . ? C12 C11 C15 C14 1.6(8) . . . . ? B1 C11 C15 C14 -172.7(6) . . . . ? Fe2 C11 C15 C14 59.7(6) . . . . ? C12 C11 C15 Fe2 -58.0(4) . . . . ? B1 C11 C15 Fe2 127.6(6) . . . . ? C13 Fe2 C15 C14 -37.7(5) . . . . ? C12 Fe2 C15 C14 -84.5(5) . . . . ? C5 Fe2 C15 C14 119.8(7) . . . . ? C3 Fe2 C15 C14 42.1(15) . . . . ? C4 Fe2 C15 C14 75.4(7) . . . . ? C1 Fe2 C15 C14 163.3(9) . . . . ? C11 Fe2 C15 C14 -123.7(7) . . . . ? C2 Fe2 C15 C14 -136(2) . . . . ? C13 Fe2 C15 C11 86.0(5) . . . . ? C12 Fe2 C15 C11 39.2(4) . . . . ? C5 Fe2 C15 C11 -116.5(6) . . . . ? C3 Fe2 C15 C11 165.7(13) . . . . ? C4 Fe2 C15 C11 -160.9(6) . . . . ? C1 Fe2 C15 C11 -73.0(9) . . . . ? C14 Fe2 C15 C11 123.7(7) . . . . ? C2 Fe2 C15 C11 -13(2) . . . . ? C45 C44 C43 C42 -2.6(10) . . . . ? C41 C42 C43 C44 4.0(11) . . . . ? C32 C33 C34 C35 -2.9(9) . . . . ? Fe1 C33 C34 C35 -60.7(6) . . . . ? C32 C33 C34 Fe1 57.8(6) . . . . ? C22 Fe1 C34 C33 47.2(12) . . . . ? C24 Fe1 C34 C33 116.8(5) . . . . ? C23 Fe1 C34 C33 77.1(6) . . . . ? C32 Fe1 C34 C33 -35.3(5) . . . . ? C31 Fe1 C34 C33 -79.3(6) . . . . ? C25 Fe1 C34 C33 158.5(5) . . . . ? C21 Fe1 C34 C33 -169.7(6) . . . . ? C35 Fe1 C34 C33 -117.5(9) . . . . ? C22 Fe1 C34 C35 164.8(9) . . . . ? C24 Fe1 C34 C35 -125.7(7) . . . . ? C23 Fe1 C34 C35 -165.3(7) . . . . ? C33 Fe1 C34 C35 117.5(9) . . . . ? C32 Fe1 C34 C35 82.2(8) . . . . ? C31 Fe1 C34 C35 38.3(7) . . . . ? C25 Fe1 C34 C35 -84.0(8) . . . . ? C21 Fe1 C34 C35 -52.2(12) . . . . ? C46 N2 C50 C49 1.6(12) . . . . ? B1 N2 C50 C49 -175.6(7) . . . . ? N2 C46 C47 C48 -3.2(11) . . . . ? C45 C46 C47 C48 -179.1(8) . . . . ? C32 C31 C35 C34 2.3(9) . . . . ? Fe1 C31 C35 C34 59.1(5) . . . . ? C32 C31 C35 Fe1 -56.8(6) . . . . ? C33 C34 C35 C31 0.4(9) . . . . ? Fe1 C34 C35 C31 -60.4(5) . . . . ? C33 C34 C35 Fe1 60.8(6) . . . . ? C22 Fe1 C35 C31 -48.0(17) . . . . ? C24 Fe1 C35 C31 -170.8(5) . . . . ? C34 Fe1 C35 C31 115.5(11) . . . . ? C23 Fe1 C35 C31 153.7(10) . . . . ? C33 Fe1 C35 C31 77.8(7) . . . . ? C32 Fe1 C35 C31 34.7(6) . . . . ? C25 Fe1 C35 C31 -128.1(6) . . . . ? C21 Fe1 C35 C31 -84.3(8) . . . . ? C22 Fe1 C35 C34 -163.5(11) . . . . ? C24 Fe1 C35 C34 73.8(9) . . . . ? C23 Fe1 C35 C34 38.2(18) . . . . ? C33 Fe1 C35 C34 -37.7(7) . . . . ? C32 Fe1 C35 C34 -80.8(8) . . . . ? C31 Fe1 C35 C34 -115.5(11) . . . . ? C25 Fe1 C35 C34 116.4(7) . . . . ? C21 Fe1 C35 C34 160.2(7) . . . . ? C13 Fe2 C4 C3 -77.1(11) . . . . ? C12 Fe2 C4 C3 -51(2) . . . . ? C5 Fe2 C4 C3 112.2(17) . . . . ? C15 Fe2 C4 C3 -156.6(8) . . . . ? C1 Fe2 C4 C3 76.8(11) . . . . ? C11 Fe2 C4 C3 172.9(7) . . . . ? C14 Fe2 C4 C3 -117.3(9) . . . . ? C2 Fe2 C4 C3 31.0(9) . . . . ? C13 Fe2 C4 C5 170.7(11) . . . . ? C12 Fe2 C4 C5 -162.9(15) . . . . ? C3 Fe2 C4 C5 -112.2(17) . . . . ? C15 Fe2 C4 C5 91.2(13) . . . . ? C1 Fe2 C4 C5 -35.4(13) . . . . ? C11 Fe2 C4 C5 60.7(18) . . . . ? C14 Fe2 C4 C5 130.6(12) . . . . ? C2 Fe2 C4 C5 -81.2(12) . . . . ? C5 C4 C3 C2 6.9(15) . . . . ? Fe2 C4 C3 C2 -55.1(10) . . . . ? C5 C4 C3 Fe2 62.0(7) . . . . ? C13 Fe2 C3 C4 119.2(10) . . . . ? C12 Fe2 C3 C4 161.5(8) . . . . ? C5 Fe2 C3 C4 -41.5(11) . . . . ? C15 Fe2 C3 C4 48.7(18) . . . . ? C1 Fe2 C3 C4 -86.5(12) . . . . ? C11 Fe2 C3 C4 -168.7(13) . . . . ? C14 Fe2 C3 C4 77.5(11) . . . . ? C2 Fe2 C3 C4 -131.8(16) . . . . ? C13 Fe2 C3 C2 -109.0(10) . . . . ? C12 Fe2 C3 C2 -66.7(11) . . . . ? C5 Fe2 C3 C2 90.3(11) . . . . ? C15 Fe2 C3 C2 -179.5(10) . . . . ? C4 Fe2 C3 C2 131.8(16) . . . . ? C1 Fe2 C3 C2 45.3(11) . . . . ? C11 Fe2 C3 C2 -37(2) . . . . ? C14 Fe2 C3 C2 -150.6(9) . . . . ? C4 C3 C2 C1 -6.8(13) . . . . ? Fe2 C3 C2 C1 -61.4(6) . . . . ? C4 C3 C2 Fe2 54.5(10) . . . . ? C5 C1 C2 C3 3.8(10) . . . . ? Fe2 C1 C2 C3 61.0(6) . . . . ? C5 C1 C2 Fe2 -57.2(7) . . . . ? C13 Fe2 C2 C3 86.2(11) . . . . ? C12 Fe2 C2 C3 130.5(11) . . . . ? C5 Fe2 C2 C3 -72.2(11) . . . . ? C15 Fe2 C2 C3 179(2) . . . . ? C4 Fe2 C2 C3 -29.9(11) . . . . ? C1 Fe2 C2 C3 -108.4(15) . . . . ? C11 Fe2 C2 C3 168.8(9) . . . . ? C14 Fe2 C2 C3 58.1(17) . . . . ? C13 Fe2 C2 C1 -165.4(8) . . . . ? C12 Fe2 C2 C1 -121.1(9) . . . . ? C5 Fe2 C2 C1 36.2(8) . . . . ? C3 Fe2 C2 C1 108.4(15) . . . . ? C15 Fe2 C2 C1 -73(3) . . . . ? C4 Fe2 C2 C1 78.6(10) . . . . ? C11 Fe2 C2 C1 -82.8(10) . . . . ? C14 Fe2 C2 C1 166.5(9) . . . . ? C46 C47 C48 C49 0.8(14) . . . . ? N2 C50 C49 C48 -4.1(15) . . . . ? C47 C48 C49 C50 2.8(15) . . . . ? C3 C4 C5 C1 -3.4(13) . . . . ? Fe2 C4 C5 C1 58.8(7) . . . . ? C3 C4 C5 Fe2 -62.2(8) . . . . ? C2 C1 C5 C4 -0.4(12) . . . . ? Fe2 C1 C5 C4 -58.6(8) . . . . ? C2 C1 C5 Fe2 58.2(7) . . . . ? C13 Fe2 C5 C4 -23(3) . . . . ? C12 Fe2 C5 C4 165.2(13) . . . . ? C3 Fe2 C5 C4 41.0(11) . . . . ? C15 Fe2 C5 C4 -109.1(12) . . . . ? C1 Fe2 C5 C4 123.6(17) . . . . ? C11 Fe2 C5 C4 -153.7(10) . . . . ? C14 Fe2 C5 C4 -66.0(14) . . . . ? C2 Fe2 C5 C4 85.2(12) . . . . ? C13 Fe2 C5 C1 -146.7(15) . . . . ? C12 Fe2 C5 C1 42(2) . . . . ? C3 Fe2 C5 C1 -82.6(11) . . . . ? C15 Fe2 C5 C1 127.4(9) . . . . ? C4 Fe2 C5 C1 -123.6(17) . . . . ? C11 Fe2 C5 C1 82.7(11) . . . . ? C14 Fe2 C5 C1 170.5(7) . . . . ? C2 Fe2 C5 C1 -38.4(8) . . . . ? _diffrn_measured_fraction_theta_max 0.904 _diffrn_reflns_theta_full 31.03 _diffrn_measured_fraction_theta_full 0.904 _refine_diff_density_max 3.515 _refine_diff_density_min -2.132 _refine_diff_density_rms 0.147