# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry, 1999 # CCDC Number: 186/1536 data_fecu5 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C36 H49 B2 Cu F10 Fe N6 O5' _chemical_formula_weight 976.82 _chemical_melting_point ? _chemical_compound_source ? 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' 'O' 'O' 0.0106 0.0060 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? 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 17.9414(8) _cell_length_b 13.6413(6) _cell_length_c 18.8617(9) _cell_angle_alpha 90.00 _cell_angle_beta 112.2600(10) _cell_angle_gamma 90.00 _cell_volume 4272.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.519 _exptl_crystal_density_method ? _exptl_crystal_F_000 2008 _exptl_absorpt_coefficient_mu 0.929 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28694 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_av_sigmaI/netI 0.0661 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.23 _diffrn_reflns_theta_max 30.87 _reflns_number_total 10844 _reflns_number_observed 7590 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+3.8700P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10844 _refine_ls_number_parameters 736 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0916 _refine_ls_R_factor_obs 0.0538 _refine_ls_wR_factor_all 0.1481 _refine_ls_wR_factor_obs 0.1228 _refine_ls_goodness_of_fit_all 1.099 _refine_ls_goodness_of_fit_obs 1.104 _refine_ls_restrained_S_all 1.099 _refine_ls_restrained_S_obs 1.104 _refine_ls_shift/esd_max -0.005 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Fe Fe 0.22558(3) 0.03301(3) 0.12987(3) 0.01594(12) Uani 1 d . . Cu Cu 0.10447(2) -0.00251(3) 0.25869(2) 0.01629(11) Uani 1 d . . O1 O 0.21211(12) 0.0461(2) 0.23217(12) 0.0160(5) Uani 1 d . . F1 F 0.20277(11) -0.10335(14) 0.12790(11) 0.0217(4) Uani 1 d . . F2 F 0.13208(11) 0.0769(2) 0.05739(11) 0.0259(5) Uani 1 d . . O2 O 0.09367(15) -0.1176(2) 0.18770(15) 0.0212(5) Uani 1 d . . N1 N 0.34874(15) 0.0041(2) 0.1928(2) 0.0164(5) Uani 1 d . . N2 N 0.2725(2) 0.1796(2) 0.1521(2) 0.0187(6) Uani 1 d . . N3 N 0.2673(2) 0.0048(2) 0.0342(2) 0.0205(6) Uani 1 d . . N4 N 0.11532(14) 0.1113(2) 0.33455(15) 0.0158(5) Uani 1 d . . N5 N 0.17983(15) -0.0660(2) 0.3567(2) 0.0182(6) Uani 1 d . . N6 N 0.02086(15) 0.0776(2) 0.1827(2) 0.0169(5) Uani 1 d . . C1 C 0.2676(2) 0.0801(2) 0.3002(2) 0.0163(6) Uani 1 d . . C2 C 0.3430(2) 0.0454(2) 0.3249(2) 0.0151(6) Uani 1 d . . C3 C 0.3999(2) 0.0865(2) 0.3922(2) 0.0186(7) Uani 1 d . . C4 C 0.3841(2) 0.1605(2) 0.4371(2) 0.0180(7) Uani 1 d . . C5 C 0.3075(2) 0.1898(2) 0.4141(2) 0.0183(7) Uani 1 d . . C6 C 0.2493(2) 0.1514(2) 0.3469(2) 0.0172(6) Uani 1 d . . C7 C 0.3620(2) -0.0326(2) 0.2760(2) 0.0181(6) Uani 1 d . . C8 C 0.3943(2) 0.0953(2) 0.1974(2) 0.0201(7) Uani 1 d . . C9 C 0.3479(2) 0.1846(2) 0.1983(2) 0.0193(7) Uani 1 d . . C10 C 0.3810(2) 0.2695(3) 0.2401(2) 0.0243(7) Uani 1 d . . C11 C 0.3354(2) 0.3513(3) 0.2314(2) 0.0298(9) Uani 1 d . . C12 C 0.2582(2) 0.3471(3) 0.1826(2) 0.0293(8) Uani 1 d . . C13 C 0.2288(2) 0.2596(3) 0.1456(2) 0.0236(7) Uani 1 d . . C14 C 0.3696(2) -0.0717(3) 0.1451(2) 0.0219(7) Uani 1 d . . C15 C 0.3338(2) -0.0458(2) 0.0566(2) 0.0216(7) Uani 1 d . . C16 C 0.3653(2) -0.0719(3) 0.0007(2) 0.0273(8) Uani 1 d . . C17 C 0.3268(2) -0.0490(3) -0.0799(2) 0.0316(9) Uani 1 d . . C18 C 0.2572(2) 0.0009(3) -0.1032(2) 0.0302(8) Uani 1 d . . C19 C 0.2296(2) 0.0272(3) -0.0446(2) 0.0245(7) Uani 1 d . . C20 C 0.1688(2) 0.1870(2) 0.3235(2) 0.0174(7) Uani 1 d . . C21 C 0.1440(2) 0.0732(3) 0.4186(2) 0.0200(7) Uani 1 d . . C22 C 0.2220(2) -0.1460(2) 0.3580(2) 0.0220(7) Uani 1 d . . C23 C 0.2794(2) -0.1776(3) 0.4279(2) 0.0301(9) Uani 1 d . . C24 C 0.2947(2) -0.1252(3) 0.4983(2) 0.0342(9) Uani 1 d . . C25 C 0.2522(2) -0.0427(3) 0.4971(2) 0.0293(8) Uani 1 d . . C26 C 0.1948(2) -0.0147(2) 0.4251(2) 0.0209(7) Uani 1 d . . C27 C 0.0373(2) 0.1559(3) 0.3100(2) 0.0197(7) Uani 1 d . . C28 C -0.0022(2) 0.1500(2) 0.2198(2) 0.0179(7) Uani 1 d . . C29 C -0.0606(2) 0.2135(3) 0.1762(2) 0.0257(8) Uani 1 d . . C30 C -0.0957(2) 0.2022(3) 0.0937(2) 0.0255(8) Uani 1 d . . C31 C -0.0722(2) 0.1276(3) 0.0561(2) 0.0226(7) Uani 1 d . . C32 C -0.0133(2) 0.0670(2) 0.1026(2) 0.0196(7) Uani 1 d . . C33 C 0.4456(2) 0.2074(3) 0.5118(2) 0.0218(7) Uani 1 d . . C34 C 0.5267(2) 0.1805(3) 0.5186(2) 0.0280(8) Uani 1 d . . C35 C 0.4389(2) 0.3195(3) 0.5056(3) 0.0329(9) Uani 1 d . . C36 C 0.4340(2) 0.1722(4) 0.5870(2) 0.0342(10) Uani 1 d . . H1 H 0.0528(30) -0.1318(33) 0.1473(27) 0.042(13) Uiso 1 d . . H2 H 0.1337(36) -0.1226(39) 0.1712(30) 0.065(17) Uiso 1 d . . H3 H 0.4491(26) 0.0629(31) 0.4024(23) 0.031(11) Uiso 1 d . . H5 H 0.2927(23) 0.2367(29) 0.4459(22) 0.026(10) Uiso 1 d . . H71 H 0.4201(20) -0.0571(25) 0.3046(19) 0.013(8) Uiso 1 d . . H72 H 0.3281(26) -0.0940(33) 0.2679(24) 0.040(12) Uiso 1 d . . H81 H 0.4079(19) 0.0930(24) 0.1520(19) 0.008(8) Uiso 1 d . . H82 H 0.4427(21) 0.0926(25) 0.2430(20) 0.014(9) Uiso 1 d . . H10 H 0.4325(26) 0.2629(30) 0.2757(23) 0.033(11) Uiso 1 d . . H11 H 0.3535(22) 0.4028(29) 0.2518(21) 0.020(10) Uiso 1 d . . H12 H 0.2255(23) 0.4044(29) 0.1742(21) 0.025(10) Uiso 1 d . . H13 H 0.1786(25) 0.2565(29) 0.1111(23) 0.027(10) Uiso 1 d . . H141 H 0.4245(23) -0.0783(27) 0.1625(21) 0.021(9) Uiso 1 d . . H142 H 0.3517(24) -0.1318(31) 0.1525(22) 0.026(10) Uiso 1 d . . H16 H 0.4142(29) -0.1045(34) 0.0198(26) 0.045(13) Uiso 1 d . . H17 H 0.3493(26) -0.0722(32) -0.1219(25) 0.039(12) Uiso 1 d . . H18 H 0.2257(26) 0.0181(30) -0.1595(26) 0.034(12) Uiso 1 d . . H19 H 0.1815(23) 0.0598(27) -0.0583(21) 0.020(9) Uiso 1 d . . H201 H 0.1501(23) 0.2037(27) 0.2708(23) 0.022(10) Uiso 1 d . . H202 H 0.1663(18) 0.2416(24) 0.3559(18) 0.006(8) Uiso 1 d . . H211 H 0.1734(22) 0.1252(27) 0.4584(21) 0.022(10) Uiso 1 d . . H212 H 0.0976(24) 0.0504(28) 0.4327(21) 0.026(10) Uiso 1 d . . H22 H 0.2105(19) -0.1794(24) 0.3047(19) 0.009(8) Uiso 1 d . . H23 H 0.3067(28) -0.2308(35) 0.4316(26) 0.045(14) Uiso 1 d . . H24 H 0.3310(24) -0.1478(29) 0.5430(23) 0.027(10) Uiso 1 d . . H25 H 0.2631(27) -0.0041(32) 0.5483(27) 0.042(13) Uiso 1 d . . H271 H 0.0394(20) 0.2200(27) 0.3243(19) 0.011(8) Uiso 1 d . . H272 H 0.0125(21) 0.1174(26) 0.3371(19) 0.014(9) Uiso 1 d . . H29 H -0.0745(27) 0.2551(34) 0.2012(25) 0.038(13) Uiso 1 d . . H30 H -0.1331(26) 0.2481(32) 0.0635(24) 0.038(12) Uiso 1 d . . H31 H -0.0945(26) 0.1145(32) 0.0044(26) 0.039(12) Uiso 1 d . . H32 H 0.0019(23) 0.0149(28) 0.0780(22) 0.023(10) Uiso 1 d . . H341 H 0.5332(20) 0.1962(24) 0.4701(20) 0.009(8) Uiso 1 d . . H342 H 0.5347(21) 0.1157(29) 0.5271(20) 0.016(9) Uiso 1 d . . H343 H 0.5612(26) 0.2109(32) 0.5677(26) 0.039(12) Uiso 1 d . . H351 H 0.4742(26) 0.3507(30) 0.5475(24) 0.031(11) Uiso 1 d . . H352 H 0.4454(24) 0.3411(29) 0.4553(25) 0.032(11) Uiso 1 d . . H353 H 0.3917(29) 0.3417(32) 0.5070(25) 0.040(12) Uiso 1 d . . H361 H 0.4371(22) 0.0979(31) 0.5923(21) 0.023(10) Uiso 1 d . . H362 H 0.4691(32) 0.1967(38) 0.6357(31) 0.061(16) Uiso 1 d . . H363 H 0.3841(31) 0.1848(35) 0.5856(26) 0.047(14) Uiso 1 d . . B1 B 0.3882(3) -0.1420(4) 0.7431(3) 0.0354(11) Uani 1 d . . F3 F 0.43450(14) -0.0776(2) 0.80064(15) 0.0471(7) Uani 1 d . . F4 F 0.3222(2) -0.0943(2) 0.6946(2) 0.0553(8) Uani 1 d . . F5 F 0.4257(2) -0.1826(3) 0.6980(2) 0.0704(10) Uani 1 d . . F6 F 0.3657(2) -0.2174(2) 0.7830(2) 0.0747(10) Uani 1 d . . B2 B -0.0675(3) -0.0811(3) 0.2895(3) 0.0371(11) Uani 1 d . . F7 F 0.01027(13) -0.0603(2) 0.3255(2) 0.0432(6) Uani 1 d . . F8 F -0.08474(15) -0.1583(2) 0.3315(2) 0.0484(7) Uani 1 d . . F9 F -0.0837(2) -0.1078(2) 0.2096(2) 0.0552(7) Uani 1 d . . F10 F -0.10995(15) 0.0016(2) 0.2906(2) 0.0520(7) Uani 1 d . . OW O 0.0286(2) 0.1780(2) -0.0644(2) 0.0260(6) Uani 1 d . . H1W H 0.0202(29) 0.2237(38) -0.0480(27) 0.038(15) Uiso 1 d . . H2W H 0.0526(34) 0.1533(42) -0.0282(33) 0.060(19) Uiso 1 d . . O3 O 0.0145(5) 0.6477(5) 0.0174(5) 0.0440(15) Uani 0.593(10) d P . O3' O -0.0241(8) 0.6492(9) -0.0084(7) 0.0440(15) Uani 0.407(10) d P . O4 O -0.1773(7) 0.1941(9) 0.3978(8) 0.126(2) Uani 0.649(8) d P . O4' O -0.2161(14) 0.2119(16) 0.4041(16) 0.126(2) Uani 0.351(8) d P . O5 O -0.1120(6) 0.0605(7) 0.4422(7) 0.126(2) Uani 0.649(8) d P . O5' O -0.1551(12) 0.1093(14) 0.3852(13) 0.126(2) Uani 0.351(8) d P . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe 0.0115(2) 0.0174(2) 0.0187(2) -0.0013(2) 0.0055(2) 0.0011(2) Cu 0.0123(2) 0.0153(2) 0.0197(2) -0.0011(2) 0.00416(14) 0.00065(14) O1 0.0101(9) 0.0192(12) 0.0174(11) -0.0029(9) 0.0039(8) -0.0007(8) F1 0.0169(9) 0.0183(10) 0.0302(11) -0.0052(8) 0.0093(8) -0.0021(7) F2 0.0158(9) 0.0306(11) 0.0269(11) 0.0017(9) 0.0032(8) 0.0056(8) O2 0.0147(11) 0.0214(13) 0.0257(14) -0.0042(10) 0.0056(11) -0.0012(9) N1 0.0116(11) 0.0139(12) 0.0242(15) -0.0013(11) 0.0073(10) 0.0015(10) N2 0.0150(12) 0.0195(14) 0.0235(15) 0.0023(12) 0.0093(11) 0.0019(10) N3 0.0182(13) 0.0206(14) 0.0237(15) -0.0037(12) 0.0092(11) -0.0024(11) N4 0.0086(11) 0.0194(14) 0.0180(14) -0.0015(11) 0.0034(10) 0.0002(10) N5 0.0123(12) 0.0173(13) 0.025(2) 0.0011(11) 0.0066(11) -0.0040(10) N6 0.0122(12) 0.0167(13) 0.0215(14) -0.0010(11) 0.0062(10) -0.0013(10) C1 0.0129(13) 0.016(2) 0.019(2) -0.0001(13) 0.0057(12) -0.0034(11) C2 0.0135(13) 0.0125(15) 0.020(2) 0.0014(12) 0.0067(12) 0.0008(11) C3 0.0105(13) 0.019(2) 0.025(2) 0.0011(13) 0.0048(12) 0.0018(12) C4 0.0145(14) 0.017(2) 0.022(2) 0.0005(13) 0.0065(13) -0.0017(12) C5 0.0152(14) 0.018(2) 0.022(2) -0.0023(13) 0.0073(13) -0.0005(12) C6 0.0115(13) 0.018(2) 0.021(2) -0.0002(13) 0.0055(12) -0.0008(11) C7 0.0142(14) 0.017(2) 0.021(2) 0.0030(13) 0.0047(12) 0.0040(12) C8 0.0148(15) 0.020(2) 0.026(2) -0.0048(14) 0.0083(14) -0.0024(12) C9 0.0182(15) 0.019(2) 0.023(2) -0.0001(14) 0.0107(13) 0.0003(12) C10 0.023(2) 0.023(2) 0.029(2) -0.0004(15) 0.013(2) -0.0034(14) C11 0.033(2) 0.016(2) 0.046(2) -0.010(2) 0.022(2) -0.0085(15) C12 0.031(2) 0.020(2) 0.043(2) 0.003(2) 0.020(2) 0.0053(15) C13 0.019(2) 0.022(2) 0.030(2) 0.0065(15) 0.0092(15) 0.0047(13) C14 0.018(2) 0.018(2) 0.030(2) -0.0063(15) 0.0091(14) 0.0027(13) C15 0.019(2) 0.017(2) 0.030(2) -0.0047(14) 0.0110(14) -0.0020(12) C16 0.027(2) 0.024(2) 0.036(2) -0.006(2) 0.018(2) 0.0006(15) C17 0.036(2) 0.033(2) 0.034(2) -0.008(2) 0.022(2) -0.004(2) C18 0.035(2) 0.033(2) 0.025(2) -0.005(2) 0.015(2) -0.007(2) C19 0.023(2) 0.024(2) 0.027(2) -0.0016(15) 0.0109(15) -0.0033(14) C20 0.0117(14) 0.017(2) 0.023(2) -0.0039(14) 0.0054(13) -0.0019(11) C21 0.0159(14) 0.027(2) 0.017(2) -0.0013(14) 0.0056(13) -0.0010(13) C22 0.0140(14) 0.018(2) 0.032(2) 0.0040(15) 0.0065(14) -0.0010(12) C23 0.018(2) 0.026(2) 0.040(2) 0.005(2) 0.005(2) 0.0032(15) C24 0.018(2) 0.039(2) 0.035(2) 0.011(2) -0.001(2) 0.006(2) C25 0.020(2) 0.037(2) 0.026(2) 0.005(2) 0.0028(14) 0.0005(15) C26 0.0148(14) 0.025(2) 0.023(2) 0.0047(14) 0.0072(13) -0.0021(12) C27 0.0142(14) 0.018(2) 0.026(2) -0.0049(14) 0.0071(13) 0.0031(12) C28 0.0111(13) 0.020(2) 0.023(2) -0.0027(13) 0.0066(12) -0.0029(11) C29 0.016(2) 0.025(2) 0.034(2) -0.003(2) 0.0066(14) 0.0054(13) C30 0.016(2) 0.027(2) 0.028(2) 0.003(2) 0.0027(14) 0.0085(14) C31 0.017(2) 0.028(2) 0.021(2) -0.0009(15) 0.0051(13) -0.0011(13) C32 0.0156(14) 0.017(2) 0.026(2) -0.0020(14) 0.0070(13) -0.0004(12) C33 0.0131(14) 0.024(2) 0.024(2) -0.0071(14) 0.0020(13) 0.0001(12) C34 0.015(2) 0.034(2) 0.032(2) -0.007(2) 0.0055(15) -0.0006(15) C35 0.019(2) 0.026(2) 0.045(3) -0.013(2) 0.002(2) -0.0017(15) C36 0.022(2) 0.056(3) 0.022(2) -0.004(2) 0.005(2) -0.003(2) B1 0.034(2) 0.041(3) 0.027(2) -0.003(2) 0.007(2) 0.012(2) F3 0.0308(12) 0.054(2) 0.054(2) -0.0180(13) 0.0140(11) 0.0012(11) F4 0.0370(14) 0.047(2) 0.065(2) 0.0046(14) 0.0002(13) 0.0129(12) F5 0.046(2) 0.087(2) 0.076(2) -0.040(2) 0.021(2) 0.007(2) F6 0.087(2) 0.047(2) 0.088(2) 0.024(2) 0.031(2) 0.001(2) B2 0.023(2) 0.028(2) 0.064(3) -0.006(2) 0.020(2) -0.007(2) F7 0.0195(10) 0.0325(13) 0.077(2) -0.0015(12) 0.0170(11) -0.0060(9) F8 0.0351(13) 0.0433(15) 0.077(2) -0.0008(13) 0.0321(13) -0.0118(11) F9 0.061(2) 0.045(2) 0.061(2) -0.0147(14) 0.0252(15) -0.0174(13) F10 0.0279(12) 0.045(2) 0.080(2) -0.0113(14) 0.0169(13) 0.0033(11) OW 0.0237(13) 0.0245(15) 0.026(2) 0.0007(13) 0.0044(12) 0.0010(11) O3 0.050(4) 0.035(2) 0.052(5) 0.002(3) 0.025(4) 0.008(4) O3' 0.050(4) 0.035(2) 0.052(5) 0.002(3) 0.025(4) 0.008(4) O4 0.135(7) 0.086(4) 0.159(5) 0.004(4) 0.059(5) -0.015(5) O4' 0.135(7) 0.086(4) 0.159(5) 0.004(4) 0.059(5) -0.015(5) O5 0.135(7) 0.086(4) 0.159(5) 0.004(4) 0.059(5) -0.015(5) O5' 0.135(7) 0.086(4) 0.159(5) 0.004(4) 0.059(5) -0.015(5) _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 Fe F2 1.818(2) . ? Fe F1 1.902(2) . ? Fe O1 2.041(2) . ? Fe N1 2.112(3) . ? Fe N2 2.149(3) . ? Fe N3 2.234(3) . ? Cu N6 1.967(3) . ? Cu O2 2.024(2) . ? Cu N5 2.025(3) . ? Cu N4 2.070(3) . ? Cu O1 2.270(2) . ? O1 C1 1.373(4) . ? N1 C8 1.473(4) . ? N1 C14 1.508(4) . ? N1 C7 1.576(4) . ? N2 C9 1.305(4) . ? N2 C13 1.321(4) . ? N3 C15 1.302(4) . ? N3 C19 1.413(5) . ? N4 C27 1.432(4) . ? N4 C20 1.477(4) . ? N4 C21 1.559(4) . ? N5 C22 1.322(4) . ? N5 C26 1.403(4) . ? N6 C28 1.362(4) . ? N6 C32 1.406(4) . ? C1 C2 1.340(4) . ? C1 C6 1.430(5) . ? C2 C3 1.409(4) . ? C2 C7 1.529(5) . ? C3 C4 1.413(5) . ? C4 C5 1.337(4) . ? C4 C33 1.560(4) . ? C5 C6 1.403(4) . ? C6 C20 1.426(4) . ? C8 C9 1.478(5) . ? C9 C10 1.401(5) . ? C10 C11 1.355(5) . ? C11 C12 1.342(6) . ? C12 C13 1.383(5) . ? C14 C15 1.584(5) . ? C15 C16 1.419(5) . ? C16 C17 1.446(6) . ? C17 C18 1.342(6) . ? C18 C19 1.419(5) . ? C21 C26 1.483(5) . ? C22 C23 1.399(5) . ? C23 C24 1.440(6) . ? C24 C25 1.353(6) . ? C25 C26 1.410(5) . ? C27 C28 1.578(5) . ? C28 C29 1.368(5) . ? C29 C30 1.449(5) . ? C30 C31 1.394(5) . ? C31 C32 1.366(5) . ? C33 C34 1.459(5) . ? C33 C35 1.535(5) . ? C33 C36 1.584(6) . ? B1 F4 1.357(5) . ? B1 F5 1.384(5) . ? B1 F3 1.399(5) . ? B1 F6 1.420(6) . ? B2 F7 1.330(5) . ? B2 F10 1.366(5) . ? B2 F8 1.421(6) . ? B2 F9 1.467(6) . ? O3 O3' 0.680(9) . ? O4 O4' 0.79(2) . ? O4 O5' 1.28(2) . ? O5 O5' 1.25(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F2 Fe F1 100.20(9) . . ? F2 Fe O1 106.01(9) . . ? F1 Fe O1 90.15(9) . . ? F2 Fe N1 162.81(10) . . ? F1 Fe N1 89.99(9) . . ? O1 Fe N1 87.62(9) . . ? F2 Fe N2 91.24(10) . . ? F1 Fe N2 168.43(9) . . ? O1 Fe N2 84.94(10) . . ? N1 Fe N2 79.36(10) . . ? F2 Fe N3 86.86(10) . . ? F1 Fe N3 87.21(9) . . ? O1 Fe N3 167.12(9) . . ? N1 Fe N3 79.78(10) . . ? N2 Fe N3 95.26(10) . . ? N6 Cu O2 95.35(11) . . ? N6 Cu N5 164.55(11) . . ? O2 Cu N5 97.77(11) . . ? N6 Cu N4 86.16(11) . . ? O2 Cu N4 177.74(11) . . ? N5 Cu N4 80.50(11) . . ? N6 Cu O1 98.90(9) . . ? O2 Cu O1 87.55(9) . . ? N5 Cu O1 89.80(9) . . ? N4 Cu O1 93.88(9) . . ? C1 O1 Fe 127.6(2) . . ? C1 O1 Cu 105.6(2) . . ? Fe O1 Cu 126.72(10) . . ? C8 N1 C14 110.9(3) . . ? C8 N1 C7 109.7(3) . . ? C14 N1 C7 113.5(2) . . ? C8 N1 Fe 108.3(2) . . ? C14 N1 Fe 103.7(2) . . ? C7 N1 Fe 110.5(2) . . ? C9 N2 C13 116.7(3) . . ? C9 N2 Fe 114.1(2) . . ? C13 N2 Fe 125.1(2) . . ? C15 N3 C19 118.1(3) . . ? C15 N3 Fe 112.0(2) . . ? C19 N3 Fe 129.7(2) . . ? C27 N4 C20 105.4(3) . . ? C27 N4 C21 112.1(3) . . ? C20 N4 C21 113.3(2) . . ? C27 N4 Cu 105.7(2) . . ? C20 N4 Cu 108.8(2) . . ? C21 N4 Cu 111.1(2) . . ? C22 N5 C26 119.1(3) . . ? C22 N5 Cu 123.3(2) . . ? C26 N5 Cu 117.1(2) . . ? C28 N6 C32 122.2(3) . . ? C28 N6 Cu 109.0(2) . . ? C32 N6 Cu 128.9(2) . . ? C2 C1 O1 118.9(3) . . ? C2 C1 C6 117.6(3) . . ? O1 C1 C6 123.4(3) . . ? C1 C2 C3 117.6(3) . . ? C1 C2 C7 117.6(3) . . ? C3 C2 C7 124.7(3) . . ? C2 C3 C4 125.7(3) . . ? C5 C4 C3 115.7(3) . . ? C5 C4 C33 117.3(3) . . ? C3 C4 C33 126.9(3) . . ? C4 C5 C6 120.2(3) . . ? C5 C6 C20 118.2(3) . . ? C5 C6 C1 123.0(3) . . ? C20 C6 C1 118.8(3) . . ? C2 C7 N1 113.3(3) . . ? N1 C8 C9 113.3(3) . . ? N2 C9 C10 121.9(3) . . ? N2 C9 C8 113.3(3) . . ? C10 C9 C8 124.6(3) . . ? C11 C10 C9 120.4(3) . . ? C12 C11 C10 117.8(4) . . ? C11 C12 C13 118.7(3) . . ? N2 C13 C12 124.5(3) . . ? N1 C14 C15 112.5(3) . . ? N3 C15 C16 117.7(3) . . ? N3 C15 C14 114.7(3) . . ? C16 C15 C14 127.6(3) . . ? C15 C16 C17 124.1(3) . . ? C18 C17 C16 118.0(4) . . ? C17 C18 C19 115.4(4) . . ? N3 C19 C18 126.5(3) . . ? C6 C20 N4 110.8(3) . . ? C26 C21 N4 108.1(3) . . ? N5 C22 C23 118.9(4) . . ? C22 C23 C24 122.1(4) . . ? C25 C24 C23 119.1(4) . . ? C24 C25 C26 116.3(4) . . ? N5 C26 C25 124.5(3) . . ? N5 C26 C21 115.4(3) . . ? C25 C26 C21 120.1(3) . . ? N4 C27 C28 108.2(3) . . ? N6 C28 C29 117.7(3) . . ? N6 C28 C27 119.4(3) . . ? C29 C28 C27 123.0(3) . . ? C28 C29 C30 119.9(3) . . ? C31 C30 C29 122.1(3) . . ? C32 C31 C30 115.2(3) . . ? C31 C32 N6 122.9(3) . . ? C34 C33 C35 107.7(3) . . ? C34 C33 C4 108.4(3) . . ? C35 C33 C4 109.3(3) . . ? C34 C33 C36 108.1(3) . . ? C35 C33 C36 109.7(3) . . ? C4 C33 C36 113.4(3) . . ? F4 B1 F5 106.3(4) . . ? F4 B1 F3 109.4(4) . . ? F5 B1 F3 116.3(4) . . ? F4 B1 F6 110.8(4) . . ? F5 B1 F6 109.7(4) . . ? F3 B1 F6 104.4(4) . . ? F7 B2 F10 107.4(3) . . ? F7 B2 F8 106.3(4) . . ? F10 B2 F8 111.2(4) . . ? F7 B2 F9 109.9(4) . . ? F10 B2 F9 109.0(4) . . ? F8 B2 F9 112.8(3) . . ? O4' O4 O5' 131.6(27) . . ? O5 O5' O4 117.1(19) . . ? _refine_diff_density_max 0.876 _refine_diff_density_min -0.848 _refine_diff_density_rms 0.115 data_shelxl _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C40 H45 B2 F8 Fe2 N6 O5' _chemical_formula_weight 975.14 _chemical_melting_point ? _chemical_compound_source ? 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' 'O' 'O' 0.0106 0.0060 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.191(2) _cell_length_b 21.792(4) _cell_length_c 16.435(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.92(3) _cell_angle_gamma 90.00 _cell_volume 4356.0(15) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.487 _exptl_crystal_density_method ? _exptl_crystal_F_000 2004 _exptl_absorpt_coefficient_mu 0.751 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24408 _diffrn_reflns_av_R_equivalents 0.1470 _diffrn_reflns_av_sigmaI/netI 0.1974 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8541 _reflns_number_observed 3941 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 70 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+5.5131P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8471 _refine_ls_number_parameters 568 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2028 _refine_ls_R_factor_obs 0.0850 _refine_ls_wR_factor_all 0.2144 _refine_ls_wR_factor_obs 0.1636 _refine_ls_goodness_of_fit_all 1.007 _refine_ls_goodness_of_fit_obs 1.183 _refine_ls_restrained_S_all 1.021 _refine_ls_restrained_S_obs 1.183 _refine_ls_shift/esd_max -0.054 _refine_ls_shift/esd_mean 0.003 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Fe1 Fe 0.55528(8) 0.18589(5) 0.90657(7) 0.0230(3) Uani 1 d . . Fe2 Fe 0.47752(9) 0.25809(5) 0.72992(7) 0.0240(3) Uani 1 d . . O1 O 0.4685(4) 0.2577(2) 0.8480(3) 0.0200(11) Uani 1 d . . O2 O 0.6393(4) 0.2516(2) 0.7344(3) 0.0282(12) Uani 1 d . . O3 O 0.4486(4) 0.1721(2) 0.7042(3) 0.0267(12) Uani 1 d . . O4 O 0.4723(4) 0.1237(2) 0.8256(3) 0.0298(13) Uani 1 d . . O5 O 0.6910(4) 0.1900(2) 0.8430(3) 0.0316(13) Uani 1 d . . N1 N 0.4767(5) 0.3590(2) 0.7312(4) 0.0204(14) Uani 1 d . . N2 N 0.3030(5) 0.2775(3) 0.7249(4) 0.0220(14) Uani 1 d . . N3 N 0.4897(5) 0.2846(3) 0.6048(4) 0.0256(15) Uani 1 d . . N4 N 0.4296(4) 0.1863(2) 0.9970(3) 0.0198(13) Uani 1 d . . N5 N 0.6185(5) 0.2569(3) 0.9910(4) 0.0235(14) Uani 1 d . . N6 N 0.5981(5) 0.1079(3) 0.9821(4) 0.029(2) Uani 1 d . . C1 C 0.4148(6) 0.3007(3) 0.8905(4) 0.021(2) Uani 1 d . . C2 C 0.4342(6) 0.3630(3) 0.8775(4) 0.020(2) Uani 1 d . . C3 C 0.3798(6) 0.4062(3) 0.9211(5) 0.024(2) Uani 1 d . . H3 H 0.3921(6) 0.4484(3) 0.9110(5) 0.029 Uiso 1 calc R . C4 C 0.3080(6) 0.3898(3) 0.9789(5) 0.026(2) Uani 1 d . . C5 C 0.2892(6) 0.3277(3) 0.9908(5) 0.025(2) Uani 1 d . . H5 H 0.2388(6) 0.3155(3) 1.0293(5) 0.030 Uiso 1 calc R . C6 C 0.3423(6) 0.2831(3) 0.9478(5) 0.024(2) Uani 1 d . . C7 C 0.5135(6) 0.3820(3) 0.8142(4) 0.026(2) Uani 1 d . . H71 H 0.5189(6) 0.4273(3) 0.8129(4) 0.031 Uiso 1 calc R . H72 H 0.5875(6) 0.3654(3) 0.8301(4) 0.031 Uiso 1 calc R . C8 C 0.3626(5) 0.3817(3) 0.7068(5) 0.025(2) Uani 1 d . . H81 H 0.3516(5) 0.4223(3) 0.7322(5) 0.030 Uiso 1 calc R . H82 H 0.3545(5) 0.3870(3) 0.6469(5) 0.030 Uiso 1 calc R . C9 C 0.2765(6) 0.3379(3) 0.7326(5) 0.023(2) Uani 1 d . . C10 C 0.1760(6) 0.3560(3) 0.7576(5) 0.027(2) Uani 1 d . . H10 H 0.1582(6) 0.3983(3) 0.7608(5) 0.033 Uiso 1 calc R . C11 C 0.1018(6) 0.3120(4) 0.7778(5) 0.031(2) Uani 1 d . . H11 H 0.0330(6) 0.3236(4) 0.7970(5) 0.037 Uiso 1 calc R . C12 C 0.1280(6) 0.2505(4) 0.7699(5) 0.032(2) Uani 1 d . . H12 H 0.0772(6) 0.2194(4) 0.7823(5) 0.039 Uiso 1 calc R . C13 C 0.2290(6) 0.2355(3) 0.7439(4) 0.025(2) Uani 1 d . . H13 H 0.2472(6) 0.1934(3) 0.7391(4) 0.030 Uiso 1 calc R . C14 C 0.5525(6) 0.3774(3) 0.6694(5) 0.029(2) Uani 1 d . . H141 H 0.6294(6) 0.3694(3) 0.6901(5) 0.034 Uiso 1 calc R . H142 H 0.5447(6) 0.4219(3) 0.6580(5) 0.034 Uiso 1 calc R . C15 C 0.5269(6) 0.3420(3) 0.5935(5) 0.025(2) Uani 1 d . . C16 C 0.5368(6) 0.3653(4) 0.5144(5) 0.036(2) Uani 1 d . . H16 H 0.5607(6) 0.4062(4) 0.5062(5) 0.043 Uiso 1 calc R . C17 C 0.5109(7) 0.3272(4) 0.4497(5) 0.043(2) Uani 1 d . . H17 H 0.5183(7) 0.3417(4) 0.3959(5) 0.052 Uiso 1 calc R . C18 C 0.4742(7) 0.2683(4) 0.4613(5) 0.037(2) Uani 1 d . . H18 H 0.4555(7) 0.2421(4) 0.4162(5) 0.044 Uiso 1 calc R . C19 C 0.4654(6) 0.2484(3) 0.5400(5) 0.031(2) Uani 1 d . . H19 H 0.4414(6) 0.2076(3) 0.5488(5) 0.037 Uiso 1 calc R . C20 C 0.3246(6) 0.2153(3) 0.9643(5) 0.027(2) Uani 1 d . . H201 H 0.2681(6) 0.2104(3) 1.0043(5) 0.032 Uiso 1 calc R . H202 H 0.2980(6) 0.1945(3) 0.9132(5) 0.032 Uiso 1 calc R . C21 C 0.4762(6) 0.2191(3) 1.0714(5) 0.027(2) Uani 1 d . . H211 H 0.5158(6) 0.1893(3) 1.1082(5) 0.032 Uiso 1 calc R . H212 H 0.4153(6) 0.2367(3) 1.1008(5) 0.032 Uiso 1 calc R . C22 C 0.6930(6) 0.2992(3) 0.9719(5) 0.029(2) Uani 1 d . . H22 H 0.7394(6) 0.2905(3) 0.9293(5) 0.035 Uiso 1 calc R . C23 C 0.7044(6) 0.3546(3) 1.0120(5) 0.032(2) Uani 1 d . . H23 H 0.7590(6) 0.3831(3) 0.9978(5) 0.038 Uiso 1 calc R . C24 C 0.6357(6) 0.3682(3) 1.0728(5) 0.031(2) Uani 1 d . . H24 H 0.6410(6) 0.4065(3) 1.1004(5) 0.037 Uiso 1 calc R . C25 C 0.5592(6) 0.3250(3) 1.0927(5) 0.029(2) Uani 1 d . . H25 H 0.5109(6) 0.3330(3) 1.1345(5) 0.034 Uiso 1 calc R . C26 C 0.5538(6) 0.2697(3) 1.0508(4) 0.024(2) Uani 1 d . . C27 C 0.4107(6) 0.1207(3) 1.0166(5) 0.030(2) Uani 1 d . . H271 H 0.3666(6) 0.1009(3) 0.9711(5) 0.036 Uiso 1 calc R . H272 H 0.3693(6) 0.1177(3) 1.0663(5) 0.036 Uiso 1 calc R . C28 C 0.5202(7) 0.0885(3) 1.0305(5) 0.028(2) Uani 1 d . . C29 C 0.5413(7) 0.0427(3) 1.0864(5) 0.033(2) Uani 1 d . . H29 H 0.4861(7) 0.0302(3) 1.1209(5) 0.039 Uiso 1 calc R . C30 C 0.6418(7) 0.0151(3) 1.0923(5) 0.038(2) Uani 1 d . . H30 H 0.6566(7) -0.0165(3) 1.1314(5) 0.046 Uiso 1 calc R . C31 C 0.7218(7) 0.0325(3) 1.0421(5) 0.038(2) Uani 1 d . . H31 H 0.7917(7) 0.0130(3) 1.0450(5) 0.046 Uiso 1 calc R . C32 C 0.6968(7) 0.0798(3) 0.9864(5) 0.038(2) Uani 1 d . . H32 H 0.7506(7) 0.0925(3) 0.9508(5) 0.045 Uiso 1 calc R . C33 C 0.7119(6) 0.2174(3) 0.7772(5) 0.028(2) Uani 1 d . . C34 C 0.8204(7) 0.2129(4) 0.7453(6) 0.048(2) Uani 1 d . . H341 H 0.8214(7) 0.2367(4) 0.6948(6) 0.057 Uiso 1 calc R . H342 H 0.8368(7) 0.1698(4) 0.7342(6) 0.057 Uiso 1 calc R . H343 H 0.8758(7) 0.2292(4) 0.7856(6) 0.057 Uiso 1 calc R . C35 C 0.4489(6) 0.1234(3) 0.7509(5) 0.026(2) Uani 1 d . . C36 C 0.4181(6) 0.0652(3) 0.7066(5) 0.035(2) Uani 1 d . . H361 H 0.4026(6) 0.0741(3) 0.6485(5) 0.042 Uiso 1 calc R . H362 H 0.3526(6) 0.0476(3) 0.7289(5) 0.042 Uiso 1 calc R . H363 H 0.4791(6) 0.0359(3) 0.7134(5) 0.042 Uiso 1 calc R . C37 C 0.2512(7) 0.4390(4) 1.0285(5) 0.036(2) Uani 1 d . . C38 C 0.1795(7) 0.4792(4) 0.9691(6) 0.050(3) Uani 1 d . . H381 H 0.2246(7) 0.4955(4) 0.9270(6) 0.060 Uiso 1 calc R . H382 H 0.1487(7) 0.5133(4) 0.9991(6) 0.060 Uiso 1 calc R . H383 H 0.1196(7) 0.4544(4) 0.9435(6) 0.060 Uiso 1 calc R . C39 C 0.3402(7) 0.4800(4) 1.0723(6) 0.050(3) Uani 1 d . . H391 H 0.3881(7) 0.4968(4) 1.0322(6) 0.060 Uiso 1 calc R . H392 H 0.3842(7) 0.4556(4) 1.1125(6) 0.060 Uiso 1 calc R . H393 H 0.3049(7) 0.5138(4) 1.0999(6) 0.060 Uiso 1 calc R . C40 C 0.1796(8) 0.4144(4) 1.0928(6) 0.063(3) Uani 1 d . . H401 H 0.2241(8) 0.3886(4) 1.1312(6) 0.076 Uiso 1 calc R . H402 H 0.1197(8) 0.3899(4) 1.0666(6) 0.076 Uiso 1 calc R . H403 H 0.1488(8) 0.4487(4) 1.1222(6) 0.076 Uiso 1 calc R . B1 B 0.3543(9) 0.1013(5) 0.2788(8) 0.046(3) Uani 1 d . . F1 F 0.3499(5) 0.1336(2) 0.2078(3) 0.063(2) Uani 1 d . . F2 F 0.3514(5) 0.1436(3) 0.3432(4) 0.085(2) Uani 1 d . . F3 F 0.4463(4) 0.0673(2) 0.2892(4) 0.072(2) Uani 1 d . . F4 F 0.2621(4) 0.0651(3) 0.2804(4) 0.096(3) Uani 1 d . . B2 B 0.1050(8) 0.0635(4) 0.7916(6) 0.032(2) Uani 1 d . . F5 F 0.0223(4) 0.1042(2) 0.7625(3) 0.0459(13) Uani 1 d . . F6 F 0.1375(4) 0.0278(2) 0.7282(3) 0.0490(14) Uani 1 d . . F7 F 0.0643(4) 0.0268(2) 0.8526(3) 0.0474(13) Uani 1 d . . F8 F 0.1932(4) 0.0975(2) 0.8247(3) 0.0539(15) Uani 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 0.0306(6) 0.0165(5) 0.0212(6) 0.0003(5) -0.0025(5) 0.0016(5) Fe2 0.0296(6) 0.0183(6) 0.0235(6) -0.0001(5) -0.0024(5) 0.0021(5) O1 0.029(3) 0.018(3) 0.013(3) 0.002(2) -0.001(2) 0.003(2) O2 0.024(3) 0.033(3) 0.027(3) 0.004(3) -0.006(2) 0.004(2) O3 0.042(3) 0.014(3) 0.023(3) -0.002(2) 0.000(2) 0.005(2) O4 0.043(3) 0.023(3) 0.022(3) 0.002(3) -0.007(3) -0.003(2) O5 0.034(3) 0.032(3) 0.028(3) 0.006(3) 0.001(3) 0.004(3) N1 0.022(3) 0.016(3) 0.023(4) -0.003(3) -0.002(3) -0.004(3) N2 0.030(4) 0.020(3) 0.016(3) 0.002(3) -0.003(3) -0.001(3) N3 0.027(4) 0.027(4) 0.022(4) 0.003(3) -0.004(3) -0.004(3) N4 0.032(3) 0.010(3) 0.017(3) 0.005(3) -0.004(3) -0.006(3) N5 0.030(4) 0.016(3) 0.023(4) 0.000(3) -0.008(3) -0.008(3) N6 0.039(4) 0.015(3) 0.031(4) -0.002(3) -0.009(3) 0.006(3) C1 0.029(4) 0.016(4) 0.019(4) -0.003(3) -0.001(3) 0.001(3) C2 0.023(4) 0.021(4) 0.014(4) 0.002(3) -0.007(3) -0.004(3) C3 0.035(5) 0.009(4) 0.028(5) -0.003(3) -0.004(4) -0.001(3) C4 0.035(5) 0.018(4) 0.025(5) 0.000(3) 0.000(4) 0.002(3) C5 0.021(4) 0.029(5) 0.025(5) 0.001(4) -0.004(3) 0.005(3) C6 0.030(4) 0.019(4) 0.024(5) 0.001(3) -0.003(4) 0.000(3) C7 0.033(5) 0.023(4) 0.022(5) 0.002(3) 0.003(4) -0.001(3) C8 0.028(4) 0.021(4) 0.026(5) 0.007(3) -0.003(3) 0.005(3) C9 0.030(4) 0.019(4) 0.019(4) -0.001(3) -0.007(3) -0.002(3) C10 0.023(4) 0.030(4) 0.028(5) -0.002(4) -0.004(4) 0.010(4) C11 0.016(4) 0.035(5) 0.042(5) 0.003(4) 0.004(4) -0.001(4) C12 0.030(5) 0.033(5) 0.034(5) 0.003(4) 0.005(4) -0.007(4) C13 0.033(5) 0.016(4) 0.025(5) 0.004(3) -0.003(4) -0.009(3) C14 0.028(4) 0.027(4) 0.030(5) 0.009(4) -0.001(4) -0.002(3) C15 0.021(4) 0.023(4) 0.030(5) -0.004(4) 0.002(4) -0.004(3) C16 0.037(5) 0.038(5) 0.033(5) 0.002(4) 0.002(4) -0.008(4) C17 0.051(6) 0.058(6) 0.022(5) 0.009(5) 0.011(4) -0.008(5) C18 0.053(6) 0.042(5) 0.017(5) 0.000(4) 0.007(4) -0.020(4) C19 0.030(4) 0.023(4) 0.039(5) -0.006(4) -0.004(4) -0.007(3) C20 0.025(4) 0.018(4) 0.037(5) 0.001(4) -0.004(4) -0.002(3) C21 0.030(4) 0.027(4) 0.022(5) 0.002(4) -0.004(4) 0.005(3) C22 0.029(5) 0.032(5) 0.024(5) 0.000(4) -0.010(4) 0.001(4) C23 0.031(5) 0.026(4) 0.038(6) 0.000(4) -0.009(4) -0.007(4) C24 0.040(5) 0.025(4) 0.026(5) 0.000(4) -0.004(4) -0.005(4) C25 0.046(5) 0.029(5) 0.010(4) 0.000(3) -0.002(4) -0.004(4) C26 0.032(5) 0.023(4) 0.014(4) 0.002(3) -0.008(3) -0.002(3) C27 0.038(5) 0.018(4) 0.034(5) 0.003(4) 0.003(4) -0.010(4) C28 0.042(5) 0.017(4) 0.023(5) -0.003(3) -0.003(4) -0.005(4) C29 0.054(6) 0.018(4) 0.024(5) 0.004(4) -0.009(4) -0.003(4) C30 0.061(6) 0.017(4) 0.033(6) 0.001(4) -0.017(5) 0.002(4) C31 0.058(6) 0.016(4) 0.038(6) -0.003(4) -0.020(5) 0.010(4) C32 0.051(6) 0.021(4) 0.039(6) 0.001(4) -0.004(4) 0.003(4) C33 0.038(5) 0.023(4) 0.021(5) -0.011(4) -0.005(4) 0.000(4) C34 0.038(5) 0.050(6) 0.055(7) 0.011(5) 0.000(5) 0.006(4) C35 0.019(4) 0.025(4) 0.035(5) -0.002(4) 0.003(4) 0.004(3) C36 0.046(5) 0.015(4) 0.043(6) -0.013(4) -0.002(4) -0.001(4) C37 0.046(5) 0.031(5) 0.032(5) -0.001(4) 0.011(4) 0.004(4) C38 0.052(6) 0.030(5) 0.068(8) -0.006(5) 0.006(5) 0.008(4) C39 0.054(6) 0.048(6) 0.049(7) -0.024(5) 0.003(5) 0.012(5) C40 0.091(8) 0.037(6) 0.067(8) 0.001(5) 0.046(6) 0.027(5) B1 0.047(7) 0.041(7) 0.054(8) 0.011(6) 0.024(6) -0.005(6) F1 0.085(4) 0.057(4) 0.049(4) 0.008(3) 0.015(3) -0.015(3) F2 0.100(5) 0.091(5) 0.066(5) -0.010(4) 0.027(4) 0.029(4) F3 0.042(3) 0.041(3) 0.131(6) 0.001(3) 0.000(3) 0.014(3) F4 0.038(3) 0.116(5) 0.133(7) 0.071(5) 0.003(4) -0.012(3) B2 0.040(6) 0.029(5) 0.028(6) 0.001(5) 0.005(5) 0.008(5) F5 0.056(3) 0.038(3) 0.042(3) 0.009(2) -0.003(3) 0.015(2) F6 0.073(4) 0.027(3) 0.049(4) -0.005(2) 0.015(3) 0.006(2) F7 0.059(3) 0.039(3) 0.043(3) 0.015(2) 0.002(3) 0.002(2) F8 0.043(3) 0.035(3) 0.083(4) -0.006(3) -0.004(3) -0.007(2) _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 O5 2.019(5) . ? Fe1 O1 2.088(4) . ? Fe1 O4 2.108(5) . ? Fe1 N6 2.148(6) . ? Fe1 N5 2.184(6) . ? Fe1 N4 2.206(6) . ? Fe2 O3 1.947(5) . ? Fe2 O1 1.951(5) . ? Fe2 O2 1.974(5) . ? Fe2 N3 2.152(6) . ? Fe2 N2 2.165(6) . ? Fe2 N1 2.200(5) . ? O1 C1 1.362(8) . ? O2 C33 1.322(8) . ? O3 C35 1.311(9) . ? O4 C35 1.241(9) . ? O5 C33 1.277(9) . ? N1 C14 1.475(9) . ? N1 C7 1.493(9) . ? N1 C8 1.504(8) . ? N2 C13 1.337(8) . ? N2 C9 1.364(8) . ? N3 C19 1.343(9) . ? N3 C15 1.348(9) . ? N4 C27 1.487(8) . ? N4 C20 1.493(8) . ? N4 C21 1.494(9) . ? N5 C26 1.332(9) . ? N5 C22 1.345(9) . ? N6 C32 1.347(9) . ? N6 C28 1.347(10) . ? C1 C6 1.389(10) . ? C1 C2 1.399(9) . ? C2 C3 1.378(10) . ? C2 C7 1.525(10) . ? C3 C4 1.382(10) . ? C3 H3 0.95 . ? C4 C5 1.389(9) . ? C4 C37 1.539(10) . ? C5 C6 1.388(10) . ? C5 H5 0.95 . ? C6 C20 1.521(10) . ? C7 H71 0.99 . ? C7 H72 0.99 . ? C8 C9 1.501(10) . ? C8 H81 0.99 . ? C8 H82 0.99 . ? C9 C10 1.375(10) . ? C10 C11 1.375(10) . ? C10 H10 0.95 . ? C11 C12 1.387(10) . ? C11 H11 0.95 . ? C12 C13 1.369(10) . ? C12 H12 0.95 . ? C13 H13 0.95 . ? C14 C15 1.481(10) . ? C14 H141 0.99 . ? C14 H142 0.99 . ? C15 C16 1.409(11) . ? C16 C17 1.369(11) . ? C16 H16 0.95 . ? C17 C18 1.378(11) . ? C17 H17 0.95 . ? C18 C19 1.375(11) . ? C18 H18 0.95 . ? C19 H19 0.95 . ? C20 H201 0.99 . ? C20 H202 0.99 . ? C21 C26 1.507(10) . ? C21 H211 0.99 . ? C21 H212 0.99 . ? C22 C23 1.378(10) . ? C22 H22 0.95 . ? C23 C24 1.379(11) . ? C23 H23 0.95 . ? C24 C25 1.381(10) . ? C24 H24 0.95 . ? C25 C26 1.386(10) . ? C25 H25 0.95 . ? C27 C28 1.512(10) . ? C27 H271 0.99 . ? C27 H272 0.99 . ? C28 C29 1.370(10) . ? C29 C30 1.363(11) . ? C29 H29 0.95 . ? C30 C31 1.373(12) . ? C30 H30 0.95 . ? C31 C32 1.399(10) . ? C31 H31 0.95 . ? C32 H32 0.95 . ? C33 C34 1.458(11) . ? C34 H341 0.98 . ? C34 H342 0.98 . ? C34 H343 0.98 . ? C35 C36 1.497(10) . ? C36 H361 0.98 . ? C36 H362 0.98 . ? C36 H363 0.98 . ? C37 C40 1.514(11) . ? C37 C38 1.538(11) . ? C37 C39 1.546(11) . ? C38 H381 0.98 . ? C38 H382 0.98 . ? C38 H383 0.98 . ? C39 H391 0.98 . ? C39 H392 0.98 . ? C39 H393 0.98 . ? C40 H401 0.98 . ? C40 H402 0.98 . ? C40 H403 0.98 . ? B1 F3 1.345(12) . ? B1 F1 1.362(12) . ? B1 F4 1.375(11) . ? B1 F2 1.407(13) . ? B2 F6 1.380(10) . ? B2 F8 1.386(10) . ? B2 F7 1.399(10) . ? B2 F5 1.403(10) . ? 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 O5 Fe1 O1 97.8(2) . . ? O5 Fe1 O4 94.4(2) . . ? O1 Fe1 O4 89.1(2) . . ? O5 Fe1 N6 99.1(2) . . ? O1 Fe1 N6 162.8(2) . . ? O4 Fe1 N6 86.7(2) . . ? O5 Fe1 N5 91.8(2) . . ? O1 Fe1 N5 84.7(2) . . ? O4 Fe1 N5 171.8(2) . . ? N6 Fe1 N5 97.6(2) . . ? O5 Fe1 N4 168.6(2) . . ? O1 Fe1 N4 87.4(2) . . ? O4 Fe1 N4 95.9(2) . . ? N6 Fe1 N4 76.5(2) . . ? N5 Fe1 N4 78.5(2) . . ? O3 Fe2 O1 101.0(2) . . ? O3 Fe2 O2 96.0(2) . . ? O1 Fe2 O2 95.0(2) . . ? O3 Fe2 N3 94.2(2) . . ? O1 Fe2 N3 164.6(2) . . ? O2 Fe2 N3 85.5(2) . . ? O3 Fe2 N2 91.0(2) . . ? O1 Fe2 N2 85.2(2) . . ? O2 Fe2 N2 172.8(2) . . ? N3 Fe2 N2 92.5(2) . . ? O3 Fe2 N1 164.4(2) . . ? O1 Fe2 N1 89.6(2) . . ? O2 Fe2 N1 94.4(2) . . ? N3 Fe2 N1 75.0(2) . . ? N2 Fe2 N1 78.4(2) . . ? C1 O1 Fe2 124.7(4) . . ? C1 O1 Fe1 121.6(4) . . ? Fe2 O1 Fe1 113.6(2) . . ? C33 O2 Fe2 133.8(5) . . ? C35 O3 Fe2 131.2(5) . . ? C35 O4 Fe1 134.1(5) . . ? C33 O5 Fe1 132.6(5) . . ? C14 N1 C7 112.0(5) . . ? C14 N1 C8 109.8(6) . . ? C7 N1 C8 110.4(6) . . ? C14 N1 Fe2 105.1(4) . . ? C7 N1 Fe2 110.0(4) . . ? C8 N1 Fe2 109.3(4) . . ? C13 N2 C9 118.1(6) . . ? C13 N2 Fe2 122.3(5) . . ? C9 N2 Fe2 115.1(5) . . ? C19 N3 C15 119.7(7) . . ? C19 N3 Fe2 125.1(5) . . ? C15 N3 Fe2 115.2(5) . . ? C27 N4 C20 110.0(5) . . ? C27 N4 C21 109.7(6) . . ? C20 N4 C21 111.1(5) . . ? C27 N4 Fe1 105.5(4) . . ? C20 N4 Fe1 112.2(4) . . ? C21 N4 Fe1 108.1(4) . . ? C26 N5 C22 118.2(6) . . ? C26 N5 Fe1 114.6(5) . . ? C22 N5 Fe1 123.5(5) . . ? C32 N6 C28 119.3(7) . . ? C32 N6 Fe1 124.8(6) . . ? C28 N6 Fe1 115.8(5) . . ? O1 C1 C6 120.7(6) . . ? O1 C1 C2 119.8(7) . . ? C6 C1 C2 119.6(6) . . ? C3 C2 C1 119.4(7) . . ? C3 C2 C7 121.3(6) . . ? C1 C2 C7 119.3(6) . . ? C2 C3 C4 122.1(7) . . ? C2 C3 H3 118.9(4) . . ? C4 C3 H3 118.9(4) . . ? C3 C4 C5 117.8(7) . . ? C3 C4 C37 121.0(6) . . ? C5 C4 C37 121.3(7) . . ? C6 C5 C4 121.6(7) . . ? C6 C5 H5 119.2(4) . . ? C4 C5 H5 119.2(5) . . ? C5 C6 C1 119.5(7) . . ? C5 C6 C20 120.9(7) . . ? C1 C6 C20 119.5(6) . . ? N1 C7 C2 111.6(6) . . ? N1 C7 H71 109.3(4) . . ? C2 C7 H71 109.3(4) . . ? N1 C7 H72 109.3(4) . . ? C2 C7 H72 109.3(4) . . ? H71 C7 H72 108.0 . . ? C9 C8 N1 111.6(6) . . ? C9 C8 H81 109.3(4) . . ? N1 C8 H81 109.3(3) . . ? C9 C8 H82 109.3(4) . . ? N1 C8 H82 109.3(4) . . ? H81 C8 H82 108.0 . . ? N2 C9 C10 121.7(7) . . ? N2 C9 C8 114.4(6) . . ? C10 C9 C8 123.8(7) . . ? C9 C10 C11 119.1(7) . . ? C9 C10 H10 120.4(4) . . ? C11 C10 H10 120.4(4) . . ? C10 C11 C12 119.4(7) . . ? C10 C11 H11 120.3(5) . . ? C12 C11 H11 120.3(4) . . ? C13 C12 C11 118.5(7) . . ? C13 C12 H12 120.7(4) . . ? C11 C12 H12 120.7(4) . . ? N2 C13 C12 123.0(7) . . ? N2 C13 H13 118.5(4) . . ? C12 C13 H13 118.5(4) . . ? N1 C14 C15 109.4(6) . . ? N1 C14 H141 109.8(4) . . ? C15 C14 H141 109.8(4) . . ? N1 C14 H142 109.8(4) . . ? C15 C14 H142 109.8(4) . . ? H141 C14 H142 108.2 . . ? N3 C15 C16 120.8(7) . . ? N3 C15 C14 114.9(7) . . ? C16 C15 C14 124.3(7) . . ? C17 C16 C15 118.0(8) . . ? C17 C16 H16 121.0(5) . . ? C15 C16 H16 121.0(5) . . ? C16 C17 C18 121.2(8) . . ? C16 C17 H17 119.4(5) . . ? C18 C17 H17 119.4(5) . . ? C19 C18 C17 118.1(8) . . ? C19 C18 H18 120.9(5) . . ? C17 C18 H18 120.9(5) . . ? N3 C19 C18 122.2(7) . . ? N3 C19 H19 118.9(4) . . ? C18 C19 H19 118.9(5) . . ? N4 C20 C6 110.3(6) . . ? N4 C20 H201 109.6(4) . . ? C6 C20 H201 109.6(4) . . ? N4 C20 H202 109.6(4) . . ? C6 C20 H202 109.6(4) . . ? H201 C20 H202 108.1 . . ? N4 C21 C26 112.1(6) . . ? N4 C21 H211 109.2(3) . . ? C26 C21 H211 109.2(4) . . ? N4 C21 H212 109.2(4) . . ? C26 C21 H212 109.2(4) . . ? H211 C21 H212 107.9 . . ? N5 C22 C23 122.5(8) . . ? N5 C22 H22 118.7(4) . . ? C23 C22 H22 118.8(5) . . ? C22 C23 C24 119.1(7) . . ? C22 C23 H23 120.4(5) . . ? C24 C23 H23 120.4(4) . . ? C23 C24 C25 118.6(7) . . ? C23 C24 H24 120.7(4) . . ? C25 C24 H24 120.7(5) . . ? C24 C25 C26 119.0(8) . . ? C24 C25 H25 120.5(5) . . ? C26 C25 H25 120.5(5) . . ? N5 C26 C25 122.5(7) . . ? N5 C26 C21 115.2(6) . . ? C25 C26 C21 122.3(7) . . ? N4 C27 C28 109.3(6) . . ? N4 C27 H271 109.8(4) . . ? C28 C27 H271 109.8(4) . . ? N4 C27 H272 109.8(4) . . ? C28 C27 H272 109.8(4) . . ? H271 C27 H272 108.3 . . ? N6 C28 C29 121.1(7) . . ? N6 C28 C27 114.7(7) . . ? C29 C28 C27 124.2(8) . . ? C30 C29 C28 119.8(8) . . ? C30 C29 H29 120.1(5) . . ? C28 C29 H29 120.1(5) . . ? C29 C30 C31 120.5(8) . . ? C29 C30 H30 119.8(5) . . ? C31 C30 H30 119.8(5) . . ? C30 C31 C32 117.7(8) . . ? C30 C31 H31 121.2(5) . . ? C32 C31 H31 121.2(6) . . ? N6 C32 C31 121.6(8) . . ? N6 C32 H32 119.2(5) . . ? C31 C32 H32 119.2(6) . . ? O5 C33 O2 123.3(7) . . ? O5 C33 C34 120.7(7) . . ? O2 C33 C34 116.0(7) . . ? C33 C34 H341 109.5(5) . . ? C33 C34 H342 109.5(5) . . ? H341 C34 H342 109.5 . . ? C33 C34 H343 109.5(5) . . ? H341 C34 H343 109.5 . . ? H342 C34 H343 109.5 . . ? O4 C35 O3 124.4(7) . . ? O4 C35 C36 121.3(7) . . ? O3 C35 C36 114.2(7) . . ? C35 C36 H361 109.5(5) . . ? C35 C36 H362 109.5(4) . . ? H361 C36 H362 109.5 . . ? C35 C36 H363 109.5(4) . . ? H361 C36 H363 109.5 . . ? H362 C36 H363 109.5 . . ? C40 C37 C38 108.4(7) . . ? C40 C37 C4 115.2(7) . . ? C38 C37 C4 108.5(7) . . ? C40 C37 C39 107.4(8) . . ? C38 C37 C39 108.4(7) . . ? C4 C37 C39 108.8(6) . . ? C37 C38 H381 109.5(5) . . ? C37 C38 H382 109.5(5) . . ? H381 C38 H382 109.5 . . ? C37 C38 H383 109.5(4) . . ? H381 C38 H383 109.5 . . ? H382 C38 H383 109.5 . . ? C37 C39 H391 109.5(5) . . ? C37 C39 H392 109.5(5) . . ? H391 C39 H392 109.5 . . ? C37 C39 H393 109.5(4) . . ? H391 C39 H393 109.5 . . ? H392 C39 H393 109.5 . . ? C37 C40 H401 109.5(5) . . ? C37 C40 H402 109.5(5) . . ? H401 C40 H402 109.5 . . ? C37 C40 H403 109.5(4) . . ? H401 C40 H403 109.5 . . ? H402 C40 H403 109.5 . . ? F3 B1 F1 112.1(9) . . ? F3 B1 F4 110.9(8) . . ? F1 B1 F4 109.2(9) . . ? F3 B1 F2 109.2(9) . . ? F1 B1 F2 107.7(8) . . ? F4 B1 F2 107.5(9) . . ? F6 B2 F8 110.1(7) . . ? F6 B2 F7 110.7(7) . . ? F8 B2 F7 109.2(7) . . ? F6 B2 F5 109.6(7) . . ? F8 B2 F5 108.4(7) . . ? F7 B2 F5 108.9(7) . . ? _refine_diff_density_max 1.173 _refine_diff_density_min -0.586 _refine_diff_density_rms 0.111