# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Hao-Tao Niu' _publ_contact_author_name 'Jin-Pei Cheng' _publ_contact_author_address ; Nankai University Tianjin 300071 CHINA ; _publ_contact_author_email CHENGJP@NANKAI.EDU.CN _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Imidazolium-based macrocycles as multisignaling chemsensors for anions ; data_070725b _database_code_depnum_ccdc_archive 'CCDC 670846' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H36 F12 Fe N6 P2' _chemical_formula_weight 922.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 P2(1)/n 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 11.757(3) _cell_length_b 23.966(6) _cell_length_c 14.510(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.449(4) _cell_angle_gamma 90.00 _cell_volume 4062.6(19) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 4145 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 23.48 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1880 _exptl_absorpt_coefficient_mu 0.542 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.837 _exptl_absorpt_correction_T_max 0.888 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 13926 _diffrn_reflns_av_R_equivalents 0.0298 _diffrn_reflns_av_sigmaI/netI 0.0463 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 25.02 _reflns_number_total 7133 _reflns_number_gt 4714 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0624P)^2^+2.8853P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment CONSTR _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7133 _refine_ls_number_parameters 644 _refine_ls_number_restraints 294 _refine_ls_R_factor_all 0.0844 _refine_ls_R_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.1401 _refine_ls_wR_factor_gt 0.1160 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.127 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.20876(5) 0.22358(2) 0.37434(4) 0.04691(19) Uani 1 1 d . . . N1 N 0.4333(3) 0.19678(13) 0.2250(2) 0.0472(8) Uani 1 1 d . . . N2 N 0.3835(3) 0.15185(12) 0.0975(2) 0.0476(8) Uani 1 1 d . . . N3 N 0.0627(3) -0.01485(13) 0.2976(2) 0.0518(8) Uani 1 1 d . . . N4 N 0.0875(3) 0.05184(12) 0.3976(2) 0.0521(8) Uani 1 1 d . . . C1 C 0.3218(3) 0.28601(15) 0.3527(3) 0.0514(10) Uani 1 1 d . . . H1 H 0.3241 0.3064 0.2983 0.062 Uiso 1 1 calc R . . C2 C 0.2572(4) 0.30012(17) 0.4271(3) 0.0603(11) Uani 1 1 d . . . H2 H 0.2097 0.3310 0.4297 0.072 Uiso 1 1 calc R . . C3 C 0.2787(4) 0.25843(19) 0.4961(3) 0.0659(12) Uani 1 1 d . . . H3 H 0.2475 0.2571 0.5522 0.079 Uiso 1 1 calc R . . C4 C 0.3561(4) 0.21899(17) 0.4650(3) 0.0556(11) Uani 1 1 d . . . H4 H 0.3848 0.1877 0.4976 0.067 Uiso 1 1 calc R . . C5 C 0.3822(3) 0.23540(15) 0.3758(3) 0.0465(9) Uani 1 1 d . . . C6 C 0.4697(3) 0.20707(17) 0.3244(3) 0.0537(10) Uani 1 1 d . . . H6A H 0.5384 0.2298 0.3297 0.064 Uiso 1 1 calc R . . H6B H 0.4894 0.1716 0.3543 0.064 Uiso 1 1 calc R . . C7 C 0.4175(4) 0.23556(17) 0.1541(3) 0.0644(12) Uani 1 1 d . . . H7 H 0.4266 0.2740 0.1600 0.077 Uiso 1 1 calc R . . C8 C 0.3868(4) 0.20757(18) 0.0756(3) 0.0648(12) Uani 1 1 d . . . H8 H 0.3705 0.2230 0.0167 0.078 Uiso 1 1 calc R . . C9 C 0.4125(3) 0.14675(15) 0.1878(3) 0.0454(9) Uani 1 1 d . . . H9 H 0.4175 0.1132 0.2203 0.054 Uiso 1 1 calc R . . C10 C 0.3638(4) 0.10484(17) 0.0308(3) 0.0582(11) Uani 1 1 d . . . H10A H 0.4368 0.0893 0.0186 0.070 Uiso 1 1 calc R . . H10B H 0.3249 0.1185 -0.0273 0.070 Uiso 1 1 calc R . . C11 C 0.2922(3) 0.05977(16) 0.0692(2) 0.0474(9) Uani 1 1 d . . . C12 C 0.3433(3) 0.01187(15) 0.1113(2) 0.0437(9) Uani 1 1 d . . . C13 C 0.4642(4) 0.00123(19) 0.1156(3) 0.0562(10) Uani 1 1 d . . . H13 H 0.5103 0.0267 0.0889 0.067 Uiso 1 1 calc R . . C14 C 0.5129(4) -0.0447(2) 0.1576(3) 0.0660(12) Uani 1 1 d . . . H14 H 0.5911 -0.0508 0.1581 0.079 Uiso 1 1 calc R . . C15 C 0.4460(4) -0.08332(19) 0.2004(3) 0.0692(13) Uani 1 1 d . . . H15 H 0.4801 -0.1150 0.2285 0.083 Uiso 1 1 calc R . . C16 C 0.3328(4) -0.07490(17) 0.2012(3) 0.0618(12) Uani 1 1 d . . . H16 H 0.2907 -0.1005 0.2314 0.074 Uiso 1 1 calc R . . C17 C 0.2752(3) -0.02765(15) 0.1568(3) 0.0463(9) Uani 1 1 d . . . C18 C 0.1572(3) -0.01799(16) 0.1576(3) 0.0508(10) Uani 1 1 d . . . C19 C 0.1046(3) 0.02827(18) 0.1086(3) 0.0531(10) Uani 1 1 d . . . C20 C -0.0173(4) 0.0376(2) 0.1021(3) 0.0740(14) Uani 1 1 d . . . H20 H -0.0638 0.0124 0.1289 0.089 Uiso 1 1 calc R . . C21 C -0.0646(5) 0.0836(3) 0.0564(4) 0.094(2) Uani 1 1 d . . . H21 H -0.1434 0.0888 0.0514 0.112 Uiso 1 1 calc R . . C22 C 0.0040(6) 0.1226(3) 0.0173(4) 0.0923(18) Uani 1 1 d . . . H22 H -0.0295 0.1542 -0.0113 0.111 Uiso 1 1 calc R . . C23 C 0.1169(5) 0.1152(2) 0.0205(3) 0.0726(13) Uani 1 1 d . . . H23 H 0.1603 0.1415 -0.0073 0.087 Uiso 1 1 calc R . . C24 C 0.1730(4) 0.06803(17) 0.0654(3) 0.0516(10) Uani 1 1 d . . . C25 C 0.0868(4) -0.05179(17) 0.2195(3) 0.0657(12) Uani 1 1 d . . . H25A H 0.0158 -0.0639 0.1847 0.079 Uiso 1 1 calc R . . H25B H 0.1291 -0.0845 0.2430 0.079 Uiso 1 1 calc R . . C26 C -0.0405(4) -0.00608(18) 0.3322(3) 0.0661(12) Uani 1 1 d . . . H26 H -0.1081 -0.0255 0.3156 0.079 Uiso 1 1 calc R . . C27 C -0.0257(4) 0.03543(18) 0.3939(3) 0.0671(13) Uani 1 1 d . . . H27 H -0.0809 0.0504 0.4279 0.081 Uiso 1 1 calc R . . C28 C 0.1374(3) 0.02059(15) 0.3394(3) 0.0500(10) Uani 1 1 d . . . H28 H 0.2139 0.0231 0.3291 0.060 Uiso 1 1 calc R . . C29 C 0.1419(4) 0.10270(16) 0.4420(3) 0.0627(12) Uani 1 1 d . . . H29A H 0.2239 0.0973 0.4542 0.075 Uiso 1 1 calc R . . H29B H 0.1120 0.1095 0.5007 0.075 Uiso 1 1 calc R . . C30 C 0.1168(3) 0.15177(15) 0.3788(3) 0.0483(9) Uani 1 1 d . . . C31 C 0.0470(4) 0.1988(2) 0.3941(4) 0.0760(15) Uani 1 1 d . . . H31 H 0.0097 0.2050 0.4464 0.091 Uiso 1 1 calc R . . C32 C 0.0443(4) 0.2339(2) 0.3166(5) 0.0933(19) Uani 1 1 d . . . H32 H 0.0060 0.2679 0.3096 0.112 Uiso 1 1 calc R . . C33 C 0.1086(5) 0.2097(2) 0.2514(4) 0.0783(15) Uani 1 1 d . . . H33 H 0.1196 0.2244 0.1938 0.094 Uiso 1 1 calc R . . C34 C 0.1538(3) 0.15867(17) 0.2893(3) 0.0534(10) Uani 1 1 d . . . H34 H 0.1996 0.1340 0.2606 0.064 Uiso 1 1 calc R . . P1 P 0.72443(10) 0.13334(5) 0.52812(8) 0.0611(3) Uani 1 1 d D . . F1 F 0.6725(10) 0.1182(5) 0.4262(6) 0.099(3) Uani 0.472(10) 1 d PDU A 1 F2 F 0.6087(9) 0.1127(6) 0.5575(9) 0.137(4) Uani 0.472(10) 1 d PDU A 1 F3 F 0.7740(11) 0.0740(4) 0.5451(9) 0.122(4) Uani 0.472(10) 1 d PDU A 1 F4 F 0.8388(9) 0.1578(6) 0.4990(7) 0.115(3) Uani 0.472(10) 1 d PDU A 1 F5 F 0.6725(11) 0.1938(4) 0.5057(9) 0.130(4) Uani 0.472(10) 1 d PDU A 1 F6 F 0.7771(11) 0.1485(6) 0.6289(7) 0.103(4) Uani 0.472(10) 1 d PDU A 1 F1' F 0.7287(10) 0.1029(5) 0.4304(6) 0.112(3) Uani 0.528(10) 1 d PDU A 2 F2' F 0.5936(6) 0.1350(4) 0.5123(9) 0.128(3) Uani 0.528(10) 1 d PDU A 2 F3' F 0.7101(10) 0.0741(3) 0.5750(6) 0.099(3) Uani 0.528(10) 1 d PDU A 2 F4' F 0.8569(6) 0.1243(6) 0.5355(9) 0.156(4) Uani 0.528(10) 1 d PDU A 2 F5' F 0.7395(13) 0.1909(3) 0.4815(6) 0.119(3) Uani 0.528(10) 1 d PDU A 2 F6' F 0.7266(11) 0.1620(5) 0.6250(6) 0.100(3) Uani 0.528(10) 1 d PDU A 2 P2 P 0.70250(9) 0.34248(4) 0.24725(8) 0.0544(3) Uani 1 1 d D . . F7 F 0.6810(6) 0.2812(2) 0.2086(6) 0.093(2) Uani 0.727(6) 1 d PDU B 3 F8 F 0.6037(6) 0.3304(2) 0.3095(4) 0.108(2) Uani 0.727(6) 1 d PDU B 3 F9 F 0.8016(6) 0.3268(2) 0.3246(4) 0.119(2) Uani 0.727(6) 1 d PDU B 3 F10 F 0.7943(7) 0.3574(4) 0.1804(5) 0.148(3) Uani 0.727(6) 1 d PDU B 3 F11 F 0.6058(6) 0.3624(2) 0.1682(4) 0.1121(19) Uani 0.727(6) 1 d PDU B 3 F12 F 0.7163(12) 0.4047(3) 0.2863(8) 0.107(4) Uani 0.727(6) 1 d PDU B 3 F7' F 0.718(2) 0.2852(8) 0.1926(19) 0.113(7) Uani 0.273(6) 1 d PDU B 4 F8' F 0.7054(17) 0.3077(5) 0.3425(7) 0.100(4) Uani 0.273(6) 1 d PDU B 4 F9' F 0.8356(8) 0.3332(6) 0.2432(16) 0.107(4) Uani 0.273(6) 1 d PDU B 4 F10' F 0.707(2) 0.3804(6) 0.1588(9) 0.127(5) Uani 0.273(6) 1 d PDU B 4 F11' F 0.5680(7) 0.3495(6) 0.2395(15) 0.101(4) Uani 0.273(6) 1 d PDU B 4 F12' F 0.698(3) 0.3997(7) 0.3085(15) 0.061(4) Uani 0.273(6) 1 d PDU B 4 N5 N 0.6486(5) 0.1170(3) 0.1293(6) 0.168(3) Uani 1 1 d . . . C35 C 0.8075(5) 0.1600(3) 0.2414(4) 0.1047(19) Uani 1 1 d . . . H35A H 0.8597 0.1318 0.2670 0.157 Uiso 1 1 calc R . . H35B H 0.7757 0.1792 0.2907 0.157 Uiso 1 1 calc R . . H35C H 0.8475 0.1861 0.2067 0.157 Uiso 1 1 calc R . . C36 C 0.7180(5) 0.1348(3) 0.1820(6) 0.106(2) Uani 1 1 d . . . N6 N 0.4165(4) 1.04870(18) 0.3513(3) 0.0769(12) Uani 1 1 d . . . C37 C 0.5910(5) 0.9851(2) 0.3956(4) 0.0984(18) Uani 1 1 d . . . H37A H 0.6344 0.9995 0.4505 0.148 Uiso 1 1 calc R . . H37B H 0.6384 0.9841 0.3459 0.148 Uiso 1 1 calc R . . H37C H 0.5651 0.9481 0.4075 0.148 Uiso 1 1 calc R . . C38 C 0.4926(5) 1.0210(2) 0.3699(3) 0.0660(12) 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 0.0499(3) 0.0385(3) 0.0525(4) -0.0008(3) 0.0062(3) -0.0045(2) N1 0.0459(18) 0.0439(18) 0.053(2) 0.0020(16) 0.0112(15) -0.0022(15) N2 0.057(2) 0.0433(18) 0.044(2) 0.0055(15) 0.0151(15) 0.0017(15) N3 0.055(2) 0.0416(18) 0.061(2) -0.0062(16) 0.0138(17) -0.0110(15) N4 0.067(2) 0.0393(17) 0.051(2) -0.0003(16) 0.0129(17) -0.0074(16) C1 0.063(3) 0.037(2) 0.054(3) -0.0001(18) 0.005(2) -0.0123(18) C2 0.075(3) 0.042(2) 0.064(3) -0.013(2) 0.009(2) -0.006(2) C3 0.087(3) 0.067(3) 0.045(3) -0.008(2) 0.010(2) -0.013(3) C4 0.064(3) 0.050(2) 0.049(2) 0.003(2) -0.008(2) -0.010(2) C5 0.050(2) 0.042(2) 0.047(2) -0.0033(18) 0.0017(18) -0.0122(17) C6 0.045(2) 0.052(2) 0.061(3) -0.004(2) -0.0042(19) -0.0051(18) C7 0.083(3) 0.042(2) 0.070(3) 0.010(2) 0.019(3) -0.004(2) C8 0.087(3) 0.054(3) 0.056(3) 0.017(2) 0.016(2) 0.004(2) C9 0.050(2) 0.039(2) 0.049(2) 0.0038(18) 0.0127(18) 0.0020(17) C10 0.079(3) 0.059(3) 0.039(2) -0.001(2) 0.018(2) 0.008(2) C11 0.059(2) 0.050(2) 0.034(2) -0.0079(18) 0.0088(18) 0.0026(19) C12 0.051(2) 0.043(2) 0.037(2) -0.0145(17) 0.0060(17) 0.0022(17) C13 0.055(2) 0.070(3) 0.046(2) -0.012(2) 0.0120(19) 0.003(2) C14 0.061(3) 0.079(3) 0.057(3) -0.015(2) 0.006(2) 0.025(3) C15 0.083(4) 0.054(3) 0.069(3) -0.008(2) 0.001(3) 0.023(3) C16 0.083(3) 0.041(2) 0.061(3) -0.007(2) 0.007(2) 0.002(2) C17 0.056(2) 0.039(2) 0.044(2) -0.0148(17) 0.0072(18) -0.0017(18) C18 0.054(2) 0.046(2) 0.053(2) -0.0189(19) 0.0081(19) -0.0099(19) C19 0.049(2) 0.065(3) 0.045(2) -0.022(2) 0.0003(18) 0.002(2) C20 0.057(3) 0.111(4) 0.053(3) -0.022(3) 0.001(2) 0.003(3) C21 0.061(3) 0.151(6) 0.065(3) -0.031(4) -0.011(3) 0.040(4) C22 0.091(4) 0.119(5) 0.064(3) 0.003(3) -0.004(3) 0.045(4) C23 0.083(4) 0.083(3) 0.050(3) 0.005(2) 0.001(2) 0.025(3) C24 0.062(3) 0.057(2) 0.035(2) -0.0100(19) -0.0001(18) 0.010(2) C25 0.064(3) 0.052(2) 0.083(3) -0.024(2) 0.020(2) -0.017(2) C26 0.060(3) 0.061(3) 0.082(3) -0.009(3) 0.024(2) -0.020(2) C27 0.069(3) 0.061(3) 0.076(3) -0.005(2) 0.032(3) -0.011(2) C28 0.050(2) 0.042(2) 0.059(3) -0.003(2) 0.009(2) -0.0078(18) C29 0.089(3) 0.049(2) 0.051(3) -0.010(2) 0.012(2) -0.017(2) C30 0.050(2) 0.042(2) 0.055(2) -0.0065(18) 0.0138(19) -0.0094(18) C31 0.051(3) 0.060(3) 0.122(5) -0.019(3) 0.033(3) -0.007(2) C32 0.054(3) 0.062(3) 0.159(6) 0.014(4) -0.013(3) 0.005(2) C33 0.075(3) 0.075(3) 0.077(4) 0.019(3) -0.026(3) -0.023(3) C34 0.053(2) 0.056(2) 0.051(3) -0.010(2) 0.0048(19) -0.013(2) P1 0.0599(7) 0.0622(7) 0.0609(8) -0.0012(6) 0.0052(6) -0.0069(6) F1 0.107(6) 0.105(6) 0.076(5) -0.006(4) -0.024(5) -0.009(5) F2 0.098(6) 0.176(8) 0.145(7) 0.012(6) 0.041(5) -0.040(6) F3 0.123(7) 0.087(5) 0.150(7) 0.006(5) -0.012(6) 0.036(5) F4 0.089(5) 0.144(7) 0.119(6) 0.014(5) 0.038(4) -0.045(5) F5 0.124(7) 0.096(5) 0.164(7) -0.002(5) -0.013(6) 0.029(5) F6 0.130(8) 0.107(7) 0.069(5) -0.007(4) -0.005(5) -0.032(6) F1' 0.140(7) 0.119(6) 0.082(5) -0.026(4) 0.039(5) -0.011(5) F2' 0.068(4) 0.145(6) 0.165(7) 0.037(5) -0.009(4) 0.023(4) F3' 0.130(6) 0.062(4) 0.098(5) 0.013(3) -0.009(4) 0.001(4) F4' 0.085(5) 0.187(8) 0.199(8) 0.009(7) 0.026(5) 0.009(5) F5' 0.175(8) 0.079(4) 0.106(5) 0.019(4) 0.021(5) -0.035(5) F6' 0.153(8) 0.086(5) 0.066(4) -0.020(4) 0.032(5) -0.015(5) P2 0.0556(7) 0.0516(6) 0.0560(7) -0.0033(5) 0.0060(5) -0.0020(5) F7 0.095(4) 0.073(3) 0.116(5) -0.045(3) 0.039(3) -0.002(2) F8 0.122(4) 0.108(4) 0.106(4) -0.028(3) 0.067(3) -0.035(3) F9 0.124(4) 0.117(4) 0.104(4) -0.024(3) -0.048(3) 0.059(3) F10 0.120(5) 0.209(6) 0.124(5) 0.000(4) 0.059(4) -0.053(4) F11 0.124(4) 0.112(3) 0.088(3) 0.018(3) -0.044(3) -0.008(3) F12 0.104(6) 0.065(4) 0.147(8) -0.022(4) -0.005(5) -0.016(3) F7' 0.121(11) 0.115(9) 0.109(9) -0.050(7) 0.039(8) 0.010(7) F8' 0.142(9) 0.077(6) 0.081(6) 0.024(5) 0.015(7) -0.002(6) F9' 0.061(6) 0.115(7) 0.145(9) 0.019(7) 0.009(7) 0.008(5) F10' 0.146(9) 0.140(8) 0.096(7) 0.047(6) 0.022(7) 0.023(7) F11' 0.073(6) 0.095(7) 0.133(9) -0.025(7) 0.010(7) 0.013(5) F12' 0.075(8) 0.043(6) 0.064(7) -0.009(5) 0.009(6) 0.000(6) N5 0.068(4) 0.198(7) 0.244(8) -0.079(6) 0.039(5) -0.036(4) C35 0.099(5) 0.110(5) 0.102(5) 0.002(4) -0.004(4) -0.001(4) C36 0.055(3) 0.113(5) 0.156(6) -0.029(4) 0.040(4) -0.018(3) N6 0.074(3) 0.072(3) 0.083(3) 0.006(2) 0.002(2) -0.006(2) C37 0.099(4) 0.096(4) 0.095(4) -0.014(3) -0.013(3) 0.018(3) C38 0.076(3) 0.063(3) 0.058(3) 0.001(2) 0.002(2) -0.009(3) _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 C32 2.034(5) . ? Fe1 C30 2.037(4) . ? Fe1 C3 2.042(4) . ? Fe1 C31 2.043(4) . ? Fe1 C2 2.044(4) . ? Fe1 C34 2.045(4) . ? Fe1 C1 2.049(4) . ? Fe1 C33 2.051(5) . ? Fe1 C5 2.056(4) . ? Fe1 C4 2.057(4) . ? N1 C9 1.326(4) . ? N1 C7 1.383(5) . ? N1 C6 1.479(5) . ? N2 C9 1.322(5) . ? N2 C8 1.374(5) . ? N2 C10 1.486(5) . ? N3 C28 1.319(5) . ? N3 C26 1.380(5) . ? N3 C25 1.491(5) . ? N4 C28 1.315(5) . ? N4 C27 1.383(5) . ? N4 C29 1.489(5) . ? C1 C5 1.426(5) . ? C1 C2 1.429(6) . ? C1 H1 0.9300 . ? C2 C3 1.417(6) . ? C2 H2 0.9300 . ? C3 C4 1.420(6) . ? C3 H3 0.9300 . ? C4 C5 1.420(5) . ? C4 H4 0.9300 . ? C5 C6 1.499(5) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.337(6) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? C10 C11 1.513(5) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.403(5) . ? C11 C24 1.410(5) . ? C12 C13 1.438(5) . ? C12 C17 1.447(5) . ? C13 C14 1.354(6) . ? C13 H13 0.9300 . ? C14 C15 1.403(7) . ? C14 H14 0.9300 . ? C15 C16 1.347(6) . ? C15 H15 0.9300 . ? C16 C17 1.434(5) . ? C16 H16 0.9300 . ? C17 C18 1.408(5) . ? C18 C19 1.421(6) . ? C18 C25 1.521(6) . ? C19 C24 1.435(6) . ? C19 C20 1.442(6) . ? C20 C21 1.370(7) . ? C20 H20 0.9300 . ? C21 C22 1.396(8) . ? C21 H21 0.9300 . ? C22 C23 1.335(7) . ? C22 H22 0.9300 . ? C23 C24 1.429(6) . ? C23 H23 0.9300 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.337(6) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C29 C30 1.501(6) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C34 1.425(5) . ? C30 C31 1.426(6) . ? C31 C32 1.402(8) . ? C31 H31 0.9300 . ? C32 C33 1.401(8) . ? C32 H32 0.9300 . ? C33 C34 1.420(6) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? P1 F2' 1.530(7) . ? P1 F3 1.547(7) . ? P1 F2 1.552(7) . ? P1 F5' 1.555(6) . ? P1 F6' 1.562(7) . ? P1 F4' 1.564(7) . ? P1 F6 1.566(8) . ? P1 F4 1.568(6) . ? P1 F1 1.577(7) . ? P1 F3' 1.590(6) . ? P1 F5 1.592(7) . ? P1 F1' 1.600(7) . ? P2 F9 1.570(4) . ? P2 F10 1.571(5) . ? P2 F8 1.576(4) . ? P2 F10' 1.578(9) . ? P2 F11' 1.582(8) . ? P2 F7 1.582(5) . ? P2 F9' 1.588(8) . ? P2 F11 1.595(4) . ? P2 F12 1.598(6) . ? P2 F7' 1.606(11) . ? P2 F8' 1.611(8) . ? P2 F12' 1.638(10) . ? N5 C36 1.137(8) . ? C35 C36 1.418(9) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? N6 C38 1.122(6) . ? C37 C38 1.456(7) . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? 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 C32 Fe1 C30 68.46(19) . . ? C32 Fe1 C3 125.3(3) . . ? C30 Fe1 C3 118.81(17) . . ? C32 Fe1 C31 40.2(2) . . ? C30 Fe1 C31 40.91(16) . . ? C3 Fe1 C31 106.8(2) . . ? C32 Fe1 C2 104.9(2) . . ? C30 Fe1 C2 150.79(17) . . ? C3 Fe1 C2 40.59(17) . . ? C31 Fe1 C2 115.65(18) . . ? C32 Fe1 C34 67.8(2) . . ? C30 Fe1 C34 40.85(15) . . ? C3 Fe1 C34 154.52(18) . . ? C31 Fe1 C34 68.12(18) . . ? C2 Fe1 C34 164.72(17) . . ? C32 Fe1 C1 116.8(2) . . ? C30 Fe1 C1 167.81(16) . . ? C3 Fe1 C1 68.21(17) . . ? C31 Fe1 C1 149.77(18) . . ? C2 Fe1 C1 40.88(16) . . ? C34 Fe1 C1 129.01(16) . . ? C32 Fe1 C33 40.1(2) . . ? C30 Fe1 C33 68.65(18) . . ? C3 Fe1 C33 162.7(2) . . ? C31 Fe1 C33 67.8(2) . . ? C2 Fe1 C33 125.41(19) . . ? C34 Fe1 C33 40.57(18) . . ? C1 Fe1 C33 107.68(18) . . ? C32 Fe1 C5 152.0(2) . . ? C30 Fe1 C5 130.18(15) . . ? C3 Fe1 C5 68.41(17) . . ? C31 Fe1 C5 167.5(2) . . ? C2 Fe1 C5 68.80(16) . . ? C34 Fe1 C5 110.91(16) . . ? C1 Fe1 C5 40.66(15) . . ? C33 Fe1 C5 120.2(2) . . ? C32 Fe1 C4 164.4(3) . . ? C30 Fe1 C4 110.25(16) . . ? C3 Fe1 C4 40.52(17) . . ? C31 Fe1 C4 128.7(2) . . ? C2 Fe1 C4 68.25(17) . . ? C34 Fe1 C4 122.13(17) . . ? C1 Fe1 C4 67.87(16) . . ? C33 Fe1 C4 155.2(2) . . ? C5 Fe1 C4 40.38(16) . . ? C9 N1 C7 107.5(3) . . ? C9 N1 C6 124.6(3) . . ? C7 N1 C6 127.8(3) . . ? C9 N2 C8 108.0(3) . . ? C9 N2 C10 125.4(3) . . ? C8 N2 C10 126.3(3) . . ? C28 N3 C26 107.6(3) . . ? C28 N3 C25 123.9(3) . . ? C26 N3 C25 128.1(3) . . ? C28 N4 C27 108.0(3) . . ? C28 N4 C29 123.0(3) . . ? C27 N4 C29 127.8(4) . . ? C5 C1 C2 108.4(4) . . ? C5 C1 Fe1 69.9(2) . . ? C2 C1 Fe1 69.4(2) . . ? C5 C1 H1 125.8 . . ? C2 C1 H1 125.8 . . ? Fe1 C1 H1 126.5 . . ? C3 C2 C1 107.4(4) . . ? C3 C2 Fe1 69.6(2) . . ? C1 C2 Fe1 69.8(2) . . ? C3 C2 H2 126.3 . . ? C1 C2 H2 126.3 . . ? Fe1 C2 H2 125.9 . . ? C2 C3 C4 108.4(4) . . ? C2 C3 Fe1 69.8(2) . . ? C4 C3 Fe1 70.3(2) . . ? C2 C3 H3 125.8 . . ? C4 C3 H3 125.8 . . ? Fe1 C3 H3 125.7 . . ? C5 C4 C3 108.5(4) . . ? C5 C4 Fe1 69.8(2) . . ? C3 C4 Fe1 69.2(2) . . ? C5 C4 H4 125.8 . . ? C3 C4 H4 125.8 . . ? Fe1 C4 H4 126.9 . . ? C4 C5 C1 107.3(4) . . ? C4 C5 C6 124.0(4) . . ? C1 C5 C6 128.3(4) . . ? C4 C5 Fe1 69.9(2) . . ? C1 C5 Fe1 69.4(2) . . ? C6 C5 Fe1 131.9(3) . . ? N1 C6 C5 114.9(3) . . ? N1 C6 H6A 108.5 . . ? C5 C6 H6A 108.5 . . ? N1 C6 H6B 108.5 . . ? C5 C6 H6B 108.5 . . ? H6A C6 H6B 107.5 . . ? C8 C7 N1 107.3(4) . . ? C8 C7 H7 126.3 . . ? N1 C7 H7 126.3 . . ? C7 C8 N2 107.6(4) . . ? C7 C8 H8 126.2 . . ? N2 C8 H8 126.2 . . ? N2 C9 N1 109.6(3) . . ? N2 C9 H9 125.2 . . ? N1 C9 H9 125.2 . . ? N2 C10 C11 110.8(3) . . ? N2 C10 H10A 109.5 . . ? C11 C10 H10A 109.5 . . ? N2 C10 H10B 109.5 . . ? C11 C10 H10B 109.5 . . ? H10A C10 H10B 108.1 . . ? C12 C11 C24 120.5(4) . . ? C12 C11 C10 121.0(4) . . ? C24 C11 C10 118.5(4) . . ? C11 C12 C13 122.5(4) . . ? C11 C12 C17 120.2(3) . . ? C13 C12 C17 117.3(4) . . ? C14 C13 C12 122.0(4) . . ? C14 C13 H13 119.0 . . ? C12 C13 H13 119.0 . . ? C13 C14 C15 120.4(4) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? C16 C15 C14 120.5(4) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C17 122.1(4) . . ? C15 C16 H16 118.9 . . ? C17 C16 H16 118.9 . . ? C18 C17 C16 122.8(4) . . ? C18 C17 C12 119.5(4) . . ? C16 C17 C12 117.7(4) . . ? C17 C18 C19 119.9(4) . . ? C17 C18 C25 121.3(4) . . ? C19 C18 C25 118.4(4) . . ? C18 C19 C24 120.2(4) . . ? C18 C19 C20 121.9(4) . . ? C24 C19 C20 118.0(4) . . ? C21 C20 C19 120.2(5) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C20 C21 C22 120.9(5) . . ? C20 C21 H21 119.6 . . ? C22 C21 H21 119.6 . . ? C23 C22 C21 121.0(5) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 121.8(5) . . ? C22 C23 H23 119.1 . . ? C24 C23 H23 119.1 . . ? C11 C24 C23 122.3(4) . . ? C11 C24 C19 119.5(4) . . ? C23 C24 C19 118.2(4) . . ? N3 C25 C18 107.2(3) . . ? N3 C25 H25A 110.3 . . ? C18 C25 H25A 110.3 . . ? N3 C25 H25B 110.3 . . ? C18 C25 H25B 110.3 . . ? H25A C25 H25B 108.5 . . ? C27 C26 N3 107.7(4) . . ? C27 C26 H26 126.2 . . ? N3 C26 H26 126.2 . . ? C26 C27 N4 106.8(4) . . ? C26 C27 H27 126.6 . . ? N4 C27 H27 126.6 . . ? N4 C28 N3 109.9(4) . . ? N4 C28 H28 125.1 . . ? N3 C28 H28 125.1 . . ? N4 C29 C30 109.3(3) . . ? N4 C29 H29A 109.8 . . ? C30 C29 H29A 109.8 . . ? N4 C29 H29B 109.8 . . ? C30 C29 H29B 109.8 . . ? H29A C29 H29B 108.3 . . ? C34 C30 C31 106.9(4) . . ? C34 C30 C29 126.1(4) . . ? C31 C30 C29 126.9(4) . . ? C34 C30 Fe1 69.9(2) . . ? C31 C30 Fe1 69.8(2) . . ? C29 C30 Fe1 127.8(3) . . ? C32 C31 C30 108.1(5) . . ? C32 C31 Fe1 69.5(3) . . ? C30 C31 Fe1 69.3(2) . . ? C32 C31 H31 125.9 . . ? C30 C31 H31 125.9 . . ? Fe1 C31 H31 126.8 . . ? C33 C32 C31 109.1(4) . . ? C33 C32 Fe1 70.6(3) . . ? C31 C32 Fe1 70.2(3) . . ? C33 C32 H32 125.4 . . ? C31 C32 H32 125.4 . . ? Fe1 C32 H32 125.3 . . ? C32 C33 C34 107.6(5) . . ? C32 C33 Fe1 69.3(3) . . ? C34 C33 Fe1 69.5(2) . . ? C32 C33 H33 126.2 . . ? C34 C33 H33 126.2 . . ? Fe1 C33 H33 126.6 . . ? C33 C34 C30 108.3(4) . . ? C33 C34 Fe1 69.9(3) . . ? C30 C34 Fe1 69.3(2) . . ? C33 C34 H34 125.9 . . ? C30 C34 H34 125.9 . . ? Fe1 C34 H34 126.5 . . ? F2' P1 F3 113.7(6) . . ? F2' P1 F2 32.0(4) . . ? F3 P1 F2 89.4(6) . . ? F2' P1 F5' 94.2(6) . . ? F3 P1 F5' 145.7(6) . . ? F2 P1 F5' 123.3(7) . . ? F2' P1 F6' 92.2(6) . . ? F3 P1 F6' 107.1(6) . . ? F2 P1 F6' 79.6(6) . . ? F5' P1 F6' 90.6(6) . . ? F2' P1 F4' 172.0(6) . . ? F3 P1 F4' 60.5(5) . . ? F2 P1 F4' 146.5(7) . . ? F5' P1 F4' 89.5(6) . . ? F6' P1 F4' 94.8(6) . . ? F2' P1 F6 114.8(6) . . ? F3 P1 F6 87.9(7) . . ? F2 P1 F6 94.9(7) . . ? F5' P1 F6 98.5(7) . . ? F6' P1 F6 24.8(6) . . ? F4' P1 F6 71.5(6) . . ? F2' P1 F4 145.9(6) . . ? F3 P1 F4 93.9(6) . . ? F2 P1 F4 176.7(7) . . ? F5' P1 F4 53.7(5) . . ? F6' P1 F4 98.6(6) . . ? F4' P1 F4 36.2(4) . . ? F6 P1 F4 84.5(6) . . ? F2' P1 F1 65.7(5) . . ? F3 P1 F1 92.1(6) . . ? F2 P1 F1 85.7(6) . . ? F5' P1 F1 81.2(5) . . ? F6' P1 F1 155.5(5) . . ? F4' P1 F1 108.0(6) . . ? F6 P1 F1 179.5(7) . . ? F4 P1 F1 95.0(6) . . ? F2' P1 F3' 86.2(5) . . ? F3 P1 F3' 33.7(4) . . ? F2 P1 F3' 57.3(5) . . ? F5' P1 F3' 179.3(6) . . ? F6' P1 F3' 90.0(6) . . ? F4' P1 F3' 90.0(6) . . ? F6 P1 F3' 81.8(6) . . ? F4 P1 F3' 125.8(6) . . ? F1 P1 F3' 98.5(5) . . ? F2' P1 F5 65.8(5) . . ? F3 P1 F5 177.4(6) . . ? F2 P1 F5 91.1(7) . . ? F5' P1 F5 33.2(4) . . ? F6' P1 F5 75.5(6) . . ? F4' P1 F5 119.8(6) . . ? F6 P1 F5 94.7(7) . . ? F4 P1 F5 85.7(6) . . ? F1 P1 F5 85.3(6) . . ? F3' P1 F5 147.4(6) . . ? F2' P1 F1' 90.6(5) . . ? F3 P1 F1' 70.9(6) . . ? F2 P1 F1' 102.3(6) . . ? F5' P1 F1' 90.1(5) . . ? F6' P1 F1' 177.1(6) . . ? F4' P1 F1' 82.4(6) . . ? F6 P1 F1' 152.3(6) . . ? F4 P1 F1' 79.5(5) . . ? F1 P1 F1' 27.4(4) . . ? F3' P1 F1' 89.3(5) . . ? F5 P1 F1' 106.5(6) . . ? F9 P2 F10 89.4(4) . . ? F9 P2 F8 94.7(4) . . ? F10 P2 F8 175.6(5) . . ? F9 P2 F10' 129.1(9) . . ? F10 P2 F10' 44.0(6) . . ? F8 P2 F10' 131.7(8) . . ? F9 P2 F11' 137.1(8) . . ? F10 P2 F11' 133.0(9) . . ? F8 P2 F11' 42.7(7) . . ? F10' P2 F11' 90.2(10) . . ? F9 P2 F7 96.2(4) . . ? F10 P2 F7 95.0(4) . . ? F8 P2 F7 86.2(3) . . ? F10' P2 F7 105.4(8) . . ? F11' P2 F7 87.4(5) . . ? F9 P2 F9' 48.5(7) . . ? F10 P2 F9' 42.3(6) . . ? F8 P2 F9' 142.0(8) . . ? F10' P2 F9' 85.9(9) . . ? F11' P2 F9' 173.5(10) . . ? F7 P2 F9' 88.6(6) . . ? F9 P2 F11 176.2(3) . . ? F10 P2 F11 88.4(4) . . ? F8 P2 F11 87.4(4) . . ? F10' P2 F11 47.8(8) . . ? F11' P2 F11 44.8(7) . . ? F7 P2 F11 87.1(4) . . ? F9' P2 F11 129.8(8) . . ? F9 P2 F12 86.1(5) . . ? F10 P2 F12 87.5(5) . . ? F8 P2 F12 91.2(5) . . ? F10' P2 F12 74.9(8) . . ? F11' P2 F12 89.2(7) . . ? F7 P2 F12 176.6(5) . . ? F9' P2 F12 94.7(7) . . ? F11 P2 F12 90.7(5) . . ? F9 P2 F7' 91.8(11) . . ? F10 P2 F7' 76.5(9) . . ? F8 P2 F7' 104.9(8) . . ? F10' P2 F7' 94.3(12) . . ? F11' P2 F7' 103.0(10) . . ? F7 P2 F7' 18.9(9) . . ? F9' P2 F7' 72.2(10) . . ? F11 P2 F7' 90.7(11) . . ? F12 P2 F7' 163.9(9) . . ? F9 P2 F8' 47.2(6) . . ? F10 P2 F8' 134.2(8) . . ? F8 P2 F8' 50.1(6) . . ? F10' P2 F8' 175.0(9) . . ? F11' P2 F8' 92.3(9) . . ? F7 P2 F8' 79.1(6) . . ? F9' P2 F8' 91.9(9) . . ? F11 P2 F8' 135.7(7) . . ? F12 P2 F8' 100.8(6) . . ? F7' P2 F8' 89.3(12) . . ? F9 P2 F12' 83.0(10) . . ? F10 P2 F12' 102.1(10) . . ? F8 P2 F12' 76.9(10) . . ? F10' P2 F12' 88.0(11) . . ? F11' P2 F12' 81.8(12) . . ? F7 P2 F12' 162.9(10) . . ? F9' P2 F12' 103.2(12) . . ? F11 P2 F12' 94.4(10) . . ? F12 P2 F12' 15.0(12) . . ? F7' P2 F12' 174.7(15) . . ? F8' P2 F12' 88.1(10) . . ? C36 C35 H35A 109.5 . . ? C36 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C36 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N5 C36 C35 175.0(9) . . ? C38 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C38 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N6 C38 C37 179.0(6) . . ? 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 C32 Fe1 C1 C5 -158.5(3) . . . . ? C30 Fe1 C1 C5 -45.6(9) . . . . ? C3 Fe1 C1 C5 81.8(3) . . . . ? C31 Fe1 C1 C5 167.8(4) . . . . ? C2 Fe1 C1 C5 119.8(4) . . . . ? C34 Fe1 C1 C5 -76.2(3) . . . . ? C33 Fe1 C1 C5 -116.1(3) . . . . ? C4 Fe1 C1 C5 37.9(2) . . . . ? C32 Fe1 C1 C2 81.7(4) . . . . ? C30 Fe1 C1 C2 -165.4(7) . . . . ? C3 Fe1 C1 C2 -38.0(3) . . . . ? C31 Fe1 C1 C2 48.0(5) . . . . ? C34 Fe1 C1 C2 164.0(3) . . . . ? C33 Fe1 C1 C2 124.1(3) . . . . ? C5 Fe1 C1 C2 -119.8(4) . . . . ? C4 Fe1 C1 C2 -81.9(3) . . . . ? C5 C1 C2 C3 0.5(4) . . . . ? Fe1 C1 C2 C3 59.7(3) . . . . ? C5 C1 C2 Fe1 -59.2(3) . . . . ? C32 Fe1 C2 C3 127.6(3) . . . . ? C30 Fe1 C2 C3 55.3(5) . . . . ? C31 Fe1 C2 C3 86.1(3) . . . . ? C34 Fe1 C2 C3 -173.0(6) . . . . ? C1 Fe1 C2 C3 -118.5(4) . . . . ? C33 Fe1 C2 C3 166.1(3) . . . . ? C5 Fe1 C2 C3 -81.1(3) . . . . ? C4 Fe1 C2 C3 -37.6(3) . . . . ? C32 Fe1 C2 C1 -113.9(3) . . . . ? C30 Fe1 C2 C1 173.7(3) . . . . ? C3 Fe1 C2 C1 118.5(4) . . . . ? C31 Fe1 C2 C1 -155.5(3) . . . . ? C34 Fe1 C2 C1 -54.6(8) . . . . ? C33 Fe1 C2 C1 -75.4(3) . . . . ? C5 Fe1 C2 C1 37.3(2) . . . . ? C4 Fe1 C2 C1 80.9(3) . . . . ? C1 C2 C3 C4 0.2(5) . . . . ? Fe1 C2 C3 C4 59.9(3) . . . . ? C1 C2 C3 Fe1 -59.8(3) . . . . ? C32 Fe1 C3 C2 -69.9(4) . . . . ? C30 Fe1 C3 C2 -152.8(3) . . . . ? C31 Fe1 C3 C2 -110.1(3) . . . . ? C34 Fe1 C3 C2 175.7(4) . . . . ? C1 Fe1 C3 C2 38.3(3) . . . . ? C33 Fe1 C3 C2 -41.1(8) . . . . ? C5 Fe1 C3 C2 82.2(3) . . . . ? C4 Fe1 C3 C2 119.3(4) . . . . ? C32 Fe1 C3 C4 170.9(3) . . . . ? C30 Fe1 C3 C4 88.0(3) . . . . ? C31 Fe1 C3 C4 130.7(3) . . . . ? C2 Fe1 C3 C4 -119.3(4) . . . . ? C34 Fe1 C3 C4 56.5(5) . . . . ? C1 Fe1 C3 C4 -81.0(3) . . . . ? C33 Fe1 C3 C4 -160.4(6) . . . . ? C5 Fe1 C3 C4 -37.1(2) . . . . ? C2 C3 C4 C5 -0.8(5) . . . . ? Fe1 C3 C4 C5 58.9(3) . . . . ? C2 C3 C4 Fe1 -59.6(3) . . . . ? C32 Fe1 C4 C5 -148.8(7) . . . . ? C30 Fe1 C4 C5 128.9(2) . . . . ? C3 Fe1 C4 C5 -120.1(3) . . . . ? C31 Fe1 C4 C5 171.4(2) . . . . ? C2 Fe1 C4 C5 -82.4(2) . . . . ? C34 Fe1 C4 C5 85.0(3) . . . . ? C1 Fe1 C4 C5 -38.2(2) . . . . ? C33 Fe1 C4 C5 46.2(5) . . . . ? C32 Fe1 C4 C3 -28.7(8) . . . . ? C30 Fe1 C4 C3 -111.0(3) . . . . ? C31 Fe1 C4 C3 -68.5(3) . . . . ? C2 Fe1 C4 C3 37.7(3) . . . . ? C34 Fe1 C4 C3 -154.9(3) . . . . ? C1 Fe1 C4 C3 81.9(3) . . . . ? C33 Fe1 C4 C3 166.3(4) . . . . ? C5 Fe1 C4 C3 120.1(3) . . . . ? C3 C4 C5 C1 1.1(4) . . . . ? Fe1 C4 C5 C1 59.5(3) . . . . ? C3 C4 C5 C6 173.9(4) . . . . ? Fe1 C4 C5 C6 -127.6(4) . . . . ? C3 C4 C5 Fe1 -58.5(3) . . . . ? C2 C1 C5 C4 -1.0(4) . . . . ? Fe1 C1 C5 C4 -59.8(3) . . . . ? C2 C1 C5 C6 -173.4(4) . . . . ? Fe1 C1 C5 C6 127.7(4) . . . . ? C2 C1 C5 Fe1 58.9(3) . . . . ? C32 Fe1 C5 C4 162.7(4) . . . . ? C30 Fe1 C5 C4 -72.9(3) . . . . ? C3 Fe1 C5 C4 37.2(2) . . . . ? C31 Fe1 C5 C4 -32.3(9) . . . . ? C2 Fe1 C5 C4 80.9(3) . . . . ? C34 Fe1 C5 C4 -115.4(2) . . . . ? C1 Fe1 C5 C4 118.5(3) . . . . ? C33 Fe1 C5 C4 -159.5(3) . . . . ? C32 Fe1 C5 C1 44.3(5) . . . . ? C30 Fe1 C5 C1 168.6(2) . . . . ? C3 Fe1 C5 C1 -81.3(3) . . . . ? C31 Fe1 C5 C1 -150.8(8) . . . . ? C2 Fe1 C5 C1 -37.5(2) . . . . ? C34 Fe1 C5 C1 126.1(2) . . . . ? C33 Fe1 C5 C1 82.0(3) . . . . ? C4 Fe1 C5 C1 -118.5(3) . . . . ? C32 Fe1 C5 C6 -79.2(6) . . . . ? C30 Fe1 C5 C6 45.1(5) . . . . ? C3 Fe1 C5 C6 155.3(4) . . . . ? C31 Fe1 C5 C6 85.7(9) . . . . ? C2 Fe1 C5 C6 -161.0(4) . . . . ? C34 Fe1 C5 C6 2.6(4) . . . . ? C1 Fe1 C5 C6 -123.5(5) . . . . ? C33 Fe1 C5 C6 -41.5(4) . . . . ? C4 Fe1 C5 C6 118.1(5) . . . . ? C9 N1 C6 C5 -111.0(4) . . . . ? C7 N1 C6 C5 70.9(5) . . . . ? C4 C5 C6 N1 135.9(4) . . . . ? C1 C5 C6 N1 -52.8(5) . . . . ? Fe1 C5 C6 N1 43.2(5) . . . . ? C9 N1 C7 C8 0.4(5) . . . . ? C6 N1 C7 C8 178.8(4) . . . . ? N1 C7 C8 N2 0.0(5) . . . . ? C9 N2 C8 C7 -0.3(5) . . . . ? C10 N2 C8 C7 -174.0(4) . . . . ? C8 N2 C9 N1 0.5(4) . . . . ? C10 N2 C9 N1 174.3(3) . . . . ? C7 N1 C9 N2 -0.6(4) . . . . ? C6 N1 C9 N2 -179.0(3) . . . . ? C9 N2 C10 C11 44.6(5) . . . . ? C8 N2 C10 C11 -142.8(4) . . . . ? N2 C10 C11 C12 -99.1(4) . . . . ? N2 C10 C11 C24 78.1(4) . . . . ? C24 C11 C12 C13 179.1(3) . . . . ? C10 C11 C12 C13 -3.7(5) . . . . ? C24 C11 C12 C17 -4.2(5) . . . . ? C10 C11 C12 C17 173.0(3) . . . . ? C11 C12 C13 C14 179.0(4) . . . . ? C17 C12 C13 C14 2.3(5) . . . . ? C12 C13 C14 C15 -1.4(6) . . . . ? C13 C14 C15 C16 -0.7(7) . . . . ? C14 C15 C16 C17 1.7(7) . . . . ? C15 C16 C17 C18 -179.4(4) . . . . ? C15 C16 C17 C12 -0.7(6) . . . . ? C11 C12 C17 C18 0.7(5) . . . . ? C13 C12 C17 C18 177.5(3) . . . . ? C11 C12 C17 C16 -178.0(3) . . . . ? C13 C12 C17 C16 -1.2(5) . . . . ? C16 C17 C18 C19 -177.1(3) . . . . ? C12 C17 C18 C19 4.3(5) . . . . ? C16 C17 C18 C25 10.5(5) . . . . ? C12 C17 C18 C25 -168.2(3) . . . . ? C17 C18 C19 C24 -5.8(5) . . . . ? C25 C18 C19 C24 166.9(3) . . . . ? C17 C18 C19 C20 175.6(4) . . . . ? C25 C18 C19 C20 -11.7(5) . . . . ? C18 C19 C20 C21 178.2(4) . . . . ? C24 C19 C20 C21 -0.5(6) . . . . ? C19 C20 C21 C22 -1.4(7) . . . . ? C20 C21 C22 C23 2.4(8) . . . . ? C21 C22 C23 C24 -1.4(8) . . . . ? C12 C11 C24 C23 -177.8(4) . . . . ? C10 C11 C24 C23 4.9(5) . . . . ? C12 C11 C24 C19 2.7(5) . . . . ? C10 C11 C24 C19 -174.5(3) . . . . ? C22 C23 C24 C11 180.0(4) . . . . ? C22 C23 C24 C19 -0.6(6) . . . . ? C18 C19 C24 C11 2.3(5) . . . . ? C20 C19 C24 C11 -179.0(3) . . . . ? C18 C19 C24 C23 -177.2(3) . . . . ? C20 C19 C24 C23 1.5(5) . . . . ? C28 N3 C25 C18 -39.1(5) . . . . ? C26 N3 C25 C18 132.7(4) . . . . ? C17 C18 C25 N3 105.8(4) . . . . ? C19 C18 C25 N3 -66.7(5) . . . . ? C28 N3 C26 C27 0.7(5) . . . . ? C25 N3 C26 C27 -172.2(4) . . . . ? N3 C26 C27 N4 -0.4(5) . . . . ? C28 N4 C27 C26 0.0(5) . . . . ? C29 N4 C27 C26 167.9(4) . . . . ? C27 N4 C28 N3 0.5(5) . . . . ? C29 N4 C28 N3 -168.1(3) . . . . ? C26 N3 C28 N4 -0.8(5) . . . . ? C25 N3 C28 N4 172.5(4) . . . . ? C28 N4 C29 C30 85.9(5) . . . . ? C27 N4 C29 C30 -80.3(5) . . . . ? N4 C29 C30 C34 -63.9(5) . . . . ? N4 C29 C30 C31 112.5(4) . . . . ? N4 C29 C30 Fe1 -155.4(3) . . . . ? C32 Fe1 C30 C34 80.6(3) . . . . ? C3 Fe1 C30 C34 -159.9(3) . . . . ? C31 Fe1 C30 C34 117.7(4) . . . . ? C2 Fe1 C30 C34 162.5(3) . . . . ? C1 Fe1 C30 C34 -37.2(9) . . . . ? C33 Fe1 C30 C34 37.4(3) . . . . ? C5 Fe1 C30 C34 -74.8(3) . . . . ? C4 Fe1 C30 C34 -116.1(3) . . . . ? C32 Fe1 C30 C31 -37.1(3) . . . . ? C3 Fe1 C30 C31 82.4(3) . . . . ? C2 Fe1 C30 C31 44.8(5) . . . . ? C34 Fe1 C30 C31 -117.7(4) . . . . ? C1 Fe1 C30 C31 -154.9(7) . . . . ? C33 Fe1 C30 C31 -80.3(3) . . . . ? C5 Fe1 C30 C31 167.5(3) . . . . ? C4 Fe1 C30 C31 126.2(3) . . . . ? C32 Fe1 C30 C29 -158.7(4) . . . . ? C3 Fe1 C30 C29 -39.2(4) . . . . ? C31 Fe1 C30 C29 -121.6(5) . . . . ? C2 Fe1 C30 C29 -76.8(5) . . . . ? C34 Fe1 C30 C29 120.7(4) . . . . ? C1 Fe1 C30 C29 83.4(9) . . . . ? C33 Fe1 C30 C29 158.1(4) . . . . ? C5 Fe1 C30 C29 45.9(4) . . . . ? C4 Fe1 C30 C29 4.6(4) . . . . ? C34 C30 C31 C32 -1.4(5) . . . . ? C29 C30 C31 C32 -178.4(4) . . . . ? Fe1 C30 C31 C32 58.9(3) . . . . ? C34 C30 C31 Fe1 -60.3(3) . . . . ? C29 C30 C31 Fe1 122.7(4) . . . . ? C30 Fe1 C31 C32 -119.7(5) . . . . ? C3 Fe1 C31 C32 125.4(4) . . . . ? C2 Fe1 C31 C32 82.7(4) . . . . ? C34 Fe1 C31 C32 -81.1(4) . . . . ? C1 Fe1 C31 C32 50.0(6) . . . . ? C33 Fe1 C31 C32 -37.2(3) . . . . ? C5 Fe1 C31 C32 -169.1(7) . . . . ? C4 Fe1 C31 C32 164.5(3) . . . . ? C32 Fe1 C31 C30 119.7(5) . . . . ? C3 Fe1 C31 C30 -114.9(3) . . . . ? C2 Fe1 C31 C30 -157.6(3) . . . . ? C34 Fe1 C31 C30 38.6(3) . . . . ? C1 Fe1 C31 C30 169.8(3) . . . . ? C33 Fe1 C31 C30 82.5(3) . . . . ? C5 Fe1 C31 C30 -49.4(9) . . . . ? C4 Fe1 C31 C30 -75.7(3) . . . . ? C30 C31 C32 C33 1.4(6) . . . . ? Fe1 C31 C32 C33 60.1(4) . . . . ? C30 C31 C32 Fe1 -58.7(3) . . . . ? C30 Fe1 C32 C33 -82.0(3) . . . . ? C3 Fe1 C32 C33 167.2(3) . . . . ? C31 Fe1 C32 C33 -119.7(4) . . . . ? C2 Fe1 C32 C33 128.0(3) . . . . ? C34 Fe1 C32 C33 -37.9(3) . . . . ? C1 Fe1 C32 C33 85.9(3) . . . . ? C5 Fe1 C32 C33 55.3(5) . . . . ? C4 Fe1 C32 C33 -170.3(6) . . . . ? C30 Fe1 C32 C31 37.7(3) . . . . ? C3 Fe1 C32 C31 -73.1(4) . . . . ? C2 Fe1 C32 C31 -112.3(3) . . . . ? C34 Fe1 C32 C31 81.9(3) . . . . ? C1 Fe1 C32 C31 -154.4(3) . . . . ? C33 Fe1 C32 C31 119.7(4) . . . . ? C5 Fe1 C32 C31 175.0(3) . . . . ? C4 Fe1 C32 C31 -50.6(8) . . . . ? C31 C32 C33 C34 -0.8(6) . . . . ? Fe1 C32 C33 C34 59.1(3) . . . . ? C31 C32 C33 Fe1 -59.9(4) . . . . ? C30 Fe1 C33 C32 81.5(3) . . . . ? C3 Fe1 C33 C32 -37.5(8) . . . . ? C31 Fe1 C33 C32 37.3(3) . . . . ? C2 Fe1 C33 C32 -69.2(4) . . . . ? C34 Fe1 C33 C32 119.1(4) . . . . ? C1 Fe1 C33 C32 -110.8(3) . . . . ? C5 Fe1 C33 C32 -153.5(3) . . . . ? C4 Fe1 C33 C32 173.8(4) . . . . ? C32 Fe1 C33 C34 -119.1(4) . . . . ? C30 Fe1 C33 C34 -37.6(2) . . . . ? C3 Fe1 C33 C34 -156.6(6) . . . . ? C31 Fe1 C33 C34 -81.8(3) . . . . ? C2 Fe1 C33 C34 171.7(2) . . . . ? C1 Fe1 C33 C34 130.1(3) . . . . ? C5 Fe1 C33 C34 87.4(3) . . . . ? C4 Fe1 C33 C34 54.7(5) . . . . ? C32 C33 C34 C30 -0.2(5) . . . . ? Fe1 C33 C34 C30 58.9(3) . . . . ? C32 C33 C34 Fe1 -59.0(3) . . . . ? C31 C30 C34 C33 1.0(4) . . . . ? C29 C30 C34 C33 178.0(4) . . . . ? Fe1 C30 C34 C33 -59.3(3) . . . . ? C31 C30 C34 Fe1 60.3(3) . . . . ? C29 C30 C34 Fe1 -122.7(4) . . . . ? C32 Fe1 C34 C33 37.4(3) . . . . ? C30 Fe1 C34 C33 119.7(4) . . . . ? C3 Fe1 C34 C33 164.1(4) . . . . ? C31 Fe1 C34 C33 81.0(3) . . . . ? C2 Fe1 C34 C33 -26.5(8) . . . . ? C1 Fe1 C34 C33 -69.8(4) . . . . ? C5 Fe1 C34 C33 -112.5(3) . . . . ? C4 Fe1 C34 C33 -156.2(3) . . . . ? C32 Fe1 C34 C30 -82.2(3) . . . . ? C3 Fe1 C34 C30 44.4(5) . . . . ? C31 Fe1 C34 C30 -38.7(3) . . . . ? C2 Fe1 C34 C30 -146.1(6) . . . . ? C1 Fe1 C34 C30 170.5(2) . . . . ? C33 Fe1 C34 C30 -119.7(4) . . . . ? C5 Fe1 C34 C30 127.9(2) . . . . ? C4 Fe1 C34 C30 84.2(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.377 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.057 # Attachment 'naphthalene.cif' data_070309c _database_code_depnum_ccdc_archive 'CCDC 670847' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H28 F12 Fe N4 P2' _chemical_formula_weight 790.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 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 20.062(3) _cell_length_b 16.475(3) _cell_length_c 19.940(3) _cell_angle_alpha 90.00 _cell_angle_beta 110.504(3) _cell_angle_gamma 90.00 _cell_volume 6173.0(18) _cell_formula_units_Z 8 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 1798 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 19.35 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 1.701 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3200 _exptl_absorpt_coefficient_mu 0.696 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.879 _exptl_absorpt_correction_T_max 0.920 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 15905 _diffrn_reflns_av_R_equivalents 0.0960 _diffrn_reflns_av_sigmaI/netI 0.1185 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 25.02 _reflns_number_total 5459 _reflns_number_gt 2808 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0613P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment CONSTR _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5459 _refine_ls_number_parameters 530 _refine_ls_number_restraints 250 _refine_ls_R_factor_all 0.1389 _refine_ls_R_factor_gt 0.0585 _refine_ls_wR_factor_ref 0.1491 _refine_ls_wR_factor_gt 0.1168 _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_restrained_S_all 1.053 _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 0.13058(4) 0.41026(4) 0.55799(4) 0.0338(3) Uani 1 1 d . . . N1 N 0.3192(2) 0.4015(3) 0.6421(3) 0.0454(12) Uani 1 1 d . . . N2 N 0.3562(2) 0.3043(3) 0.7173(2) 0.0439(12) Uani 1 1 d . . . N3 N 0.1335(2) 0.2960(3) 0.7285(2) 0.0379(11) Uani 1 1 d . . . N4 N 0.2243(2) 0.2520(3) 0.8154(2) 0.0393(12) Uani 1 1 d . . . C1 C 0.2127(3) 0.4916(3) 0.5876(3) 0.0366(14) Uani 1 1 d . . . C2 C 0.1702(4) 0.5007(3) 0.6309(3) 0.0497(17) Uani 1 1 d . . . H2 H 0.1860 0.4951 0.6804 0.060 Uiso 1 1 calc R . . C3 C 0.1002(3) 0.5195(3) 0.5865(4) 0.0544(17) Uani 1 1 d . . . H3 H 0.0618 0.5285 0.6013 0.065 Uiso 1 1 calc R . . C4 C 0.0990(3) 0.5223(3) 0.5157(3) 0.0513(16) Uani 1 1 d . . . H4 H 0.0594 0.5335 0.4753 0.062 Uiso 1 1 calc R . . C5 C 0.1672(3) 0.5054(3) 0.5160(3) 0.0410(15) Uani 1 1 d . . . H5 H 0.1807 0.5036 0.4759 0.049 Uiso 1 1 calc R . . C6 C 0.0948(3) 0.3099(3) 0.5965(3) 0.0344(13) Uani 1 1 d . . . C7 C 0.1607(3) 0.2941(3) 0.5890(3) 0.0392(14) Uani 1 1 d . . . H7 H 0.2021 0.2785 0.6256 0.047 Uiso 1 1 calc R . . C8 C 0.1536(3) 0.3058(3) 0.5169(3) 0.0447(15) Uani 1 1 d . . . H8 H 0.1895 0.2998 0.4979 0.054 Uiso 1 1 calc R . . C9 C 0.0835(4) 0.3280(3) 0.4790(3) 0.0511(17) Uani 1 1 d . . . H9 H 0.0642 0.3389 0.4302 0.061 Uiso 1 1 calc R . . C10 C 0.0468(3) 0.3310(3) 0.5279(3) 0.0425(15) Uani 1 1 d U . . H10 H -0.0008 0.3446 0.5169 0.051 Uiso 1 1 calc R . . C11 C 0.2917(3) 0.4811(4) 0.6105(4) 0.0630(19) Uani 1 1 d . . . H11A H 0.3057 0.4897 0.5692 0.076 Uiso 1 1 calc R . . H11B H 0.3143 0.5230 0.6452 0.076 Uiso 1 1 calc R . . C12 C 0.3310(3) 0.3788(4) 0.7087(3) 0.0464(15) Uani 1 1 d . . . H12 H 0.3228 0.4103 0.7438 0.056 Uiso 1 1 calc R . . C13 C 0.3598(3) 0.2779(4) 0.6539(3) 0.0462(16) Uani 1 1 d . . . H13 H 0.3750 0.2270 0.6450 0.055 Uiso 1 1 calc R . . C14 C 0.3372(3) 0.3393(4) 0.6066(3) 0.0514(16) Uani 1 1 d . . . H14 H 0.3345 0.3392 0.5591 0.062 Uiso 1 1 calc R . . C15 C 0.3718(4) 0.2525(4) 0.7808(3) 0.0594(18) Uani 1 1 d . . . H15A H 0.4036 0.2091 0.7783 0.071 Uiso 1 1 calc R . . H15B H 0.3280 0.2279 0.7812 0.071 Uiso 1 1 calc R . . C16 C 0.4063(3) 0.3005(4) 0.8506(3) 0.0488(16) Uani 1 1 d . . . C17 C 0.4590(4) 0.3527(4) 0.8514(3) 0.0629(19) Uani 1 1 d . . . H17 H 0.4689 0.3598 0.8096 0.076 Uiso 1 1 calc R . . C18 C 0.4985(4) 0.3957(4) 0.9116(4) 0.071(2) Uani 1 1 d . . . H18 H 0.5337 0.4313 0.9097 0.085 Uiso 1 1 calc R . . C19 C 0.4858(4) 0.3859(4) 0.9733(4) 0.066(2) Uani 1 1 d . . . H19 H 0.5122 0.4148 1.0140 0.080 Uiso 1 1 calc R . . C20 C 0.4320(3) 0.3312(4) 0.9761(3) 0.0499(17) Uani 1 1 d . . . C21 C 0.4233(4) 0.3198(5) 1.0421(3) 0.069(2) Uani 1 1 d . . . H21 H 0.4514 0.3491 1.0818 0.082 Uiso 1 1 calc R . . C22 C 0.3752(4) 0.2676(5) 1.0490(4) 0.074(2) Uani 1 1 d . . . H22 H 0.3715 0.2587 1.0936 0.089 Uiso 1 1 calc R . . C23 C 0.3304(4) 0.2263(4) 0.9886(3) 0.0618(19) Uani 1 1 d . . . H23 H 0.2965 0.1909 0.9939 0.074 Uiso 1 1 calc R . . C24 C 0.3347(3) 0.2364(4) 0.9218(3) 0.0470(16) Uani 1 1 d . . . C25 C 0.3898(3) 0.2876(3) 0.9138(3) 0.0421(15) Uani 1 1 d . . . C26 C 0.2760(3) 0.1935(3) 0.8631(3) 0.0526(17) Uani 1 1 d . . . H26A H 0.2967 0.1611 0.8349 0.063 Uiso 1 1 calc R . . H26B H 0.2510 0.1572 0.8846 0.063 Uiso 1 1 calc R . . C27 C 0.1726(3) 0.2312(3) 0.7548(3) 0.0406(14) Uani 1 1 d . . . H27 H 0.1653 0.1797 0.7345 0.049 Uiso 1 1 calc R . . C28 C 0.1605(3) 0.3600(3) 0.7731(3) 0.0434(15) Uani 1 1 d . . . H28 H 0.1431 0.4129 0.7670 0.052 Uiso 1 1 calc R . . C29 C 0.2166(3) 0.3324(3) 0.8275(3) 0.0470(16) Uani 1 1 d . . . H29 H 0.2451 0.3626 0.8664 0.056 Uiso 1 1 calc R . . C30 C 0.0728(3) 0.2973(4) 0.6600(3) 0.0473(16) Uani 1 1 d . . . H30A H 0.0405 0.3405 0.6615 0.057 Uiso 1 1 calc R . . H30B H 0.0472 0.2464 0.6544 0.057 Uiso 1 1 calc R . . P1 P 1.0000 0.45355(15) 0.2500 0.0492(6) Uani 1 2 d SD . . P2 P 0.5000 0.42116(16) 0.2500 0.0542(7) Uani 1 2 d SDU . . P3 P 0.71383(9) 0.44043(9) 0.12600(8) 0.0444(4) Uani 1 1 d D . . F1 F 1.0733(2) 0.4546(3) 0.2386(3) 0.1181(16) Uani 1 1 d DU A . F2 F 0.9751(4) 0.3838(5) 0.1933(4) 0.085(2) Uani 0.60 1 d PDU A 1 F3 F 0.9730(5) 0.5199(5) 0.1899(4) 0.108(3) Uani 0.60 1 d PDU A 1 F2' F 0.9573(8) 0.4501(14) 0.1697(5) 0.145(6) Uani 0.40 1 d PDU A 2 F3A F 1.0000 0.5471(6) 0.2500 0.152(9) Uani 0.40 2 d SPDU A 2 F3B F 1.0000 0.3594(6) 0.2500 0.181(11) Uani 0.40 2 d SPDU A 2 F4 F 0.4461(7) 0.3527(7) 0.2076(5) 0.112(4) Uani 0.50 1 d PDU B 1 F5 F 0.4465(5) 0.4859(7) 0.2035(6) 0.107(4) Uani 0.50 1 d PDU B 1 F6 F 0.5303(8) 0.4102(10) 0.1882(7) 0.069(4) Uani 0.50 1 d PDU B 1 F4A F 0.5000 0.3262(6) 0.2500 0.109(5) Uani 0.50 2 d SPDU B 2 F4B F 0.4717(8) 0.5117(6) 0.2357(9) 0.056(5) Uani 0.25 1 d PDU . 2 F5' F 0.4272(5) 0.4139(11) 0.1883(6) 0.146(5) Uani 0.50 1 d PDU B 2 F6' F 0.5484(10) 0.4292(12) 0.2028(9) 0.114(7) Uani 0.50 1 d PU B 2 F7 F 0.64341(18) 0.3921(2) 0.11787(19) 0.0734(11) Uani 1 1 d DU C . F8 F 0.78526(19) 0.4875(2) 0.1359(2) 0.0803(12) Uani 1 1 d DU C . F9 F 0.6916(7) 0.5050(7) 0.1724(7) 0.092(4) Uani 0.50 1 d PDU C 1 F10 F 0.6780(10) 0.4931(10) 0.0573(6) 0.118(6) Uani 0.50 1 d PDU C 1 F11 F 0.7380(7) 0.3781(8) 0.0785(6) 0.073(4) Uani 0.50 1 d PDU C 1 F12 F 0.7544(11) 0.3873(10) 0.1935(7) 0.096(6) Uani 0.50 1 d PDU C 1 F9' F 0.7164(7) 0.4780(8) 0.2002(5) 0.091(4) Uani 0.50 1 d PDU C 2 F10' F 0.6685(8) 0.5118(8) 0.0837(8) 0.104(5) Uani 0.50 1 d PDU C 2 F11' F 0.7146(8) 0.3962(9) 0.0570(5) 0.084(5) Uani 0.50 1 d PDU C 2 F12' F 0.7576(9) 0.3671(8) 0.1736(7) 0.071(4) Uani 0.50 1 d PDU C 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 0.0375(5) 0.0259(5) 0.0361(5) -0.0018(4) 0.0105(4) 0.0007(4) N1 0.034(3) 0.042(3) 0.052(3) 0.000(3) 0.005(2) 0.002(2) N2 0.050(3) 0.047(3) 0.036(3) -0.001(2) 0.016(2) 0.012(3) N3 0.038(3) 0.037(3) 0.039(3) 0.006(2) 0.014(2) 0.000(2) N4 0.043(3) 0.027(3) 0.040(3) 0.001(2) 0.005(3) 0.004(2) C1 0.032(4) 0.022(3) 0.051(4) -0.003(3) 0.009(3) -0.003(2) C2 0.071(5) 0.037(4) 0.045(4) -0.010(3) 0.025(4) -0.017(3) C3 0.053(5) 0.032(4) 0.091(5) -0.011(3) 0.042(4) 0.002(3) C4 0.044(4) 0.035(4) 0.067(5) 0.008(3) 0.010(4) 0.008(3) C5 0.050(4) 0.030(3) 0.043(4) 0.006(3) 0.016(3) -0.001(3) C6 0.035(3) 0.025(3) 0.036(3) -0.003(2) 0.002(3) -0.007(2) C7 0.033(4) 0.029(3) 0.049(4) -0.004(3) 0.004(3) 0.003(3) C8 0.053(4) 0.039(4) 0.047(4) -0.005(3) 0.024(3) 0.000(3) C9 0.072(5) 0.040(4) 0.032(3) -0.002(3) 0.006(4) 0.000(3) C10 0.039(3) 0.034(3) 0.044(3) -0.004(3) 0.003(3) -0.005(3) C11 0.042(4) 0.043(4) 0.090(5) 0.010(4) 0.006(4) -0.008(3) C12 0.044(4) 0.047(4) 0.050(4) -0.003(3) 0.018(3) 0.009(3) C13 0.053(4) 0.046(4) 0.040(4) -0.010(3) 0.017(3) 0.010(3) C14 0.058(4) 0.051(4) 0.040(4) -0.003(3) 0.010(3) 0.009(3) C15 0.093(5) 0.049(4) 0.044(4) 0.000(3) 0.033(4) 0.006(4) C16 0.058(4) 0.050(4) 0.038(4) -0.001(3) 0.015(3) 0.011(3) C17 0.058(5) 0.084(6) 0.047(4) 0.004(4) 0.018(4) 0.003(4) C18 0.048(5) 0.074(6) 0.073(5) 0.010(4) 0.001(4) -0.008(4) C19 0.053(5) 0.058(5) 0.060(5) -0.006(4) -0.015(4) 0.011(4) C20 0.051(4) 0.048(4) 0.037(4) -0.008(3) -0.002(3) 0.013(3) C21 0.068(5) 0.086(6) 0.037(4) -0.008(4) -0.001(4) 0.019(4) C22 0.081(6) 0.101(7) 0.037(4) 0.013(4) 0.016(4) 0.026(5) C23 0.066(5) 0.063(5) 0.056(4) 0.021(4) 0.021(4) 0.016(4) C24 0.059(4) 0.038(4) 0.036(4) 0.008(3) 0.007(3) 0.011(3) C25 0.044(4) 0.035(4) 0.043(4) 0.002(3) 0.009(3) 0.013(3) C26 0.067(4) 0.026(4) 0.063(4) 0.010(3) 0.021(4) 0.009(3) C27 0.046(4) 0.033(4) 0.042(4) -0.005(3) 0.015(3) -0.010(3) C28 0.059(4) 0.028(4) 0.046(4) 0.002(3) 0.022(3) 0.005(3) C29 0.059(4) 0.031(4) 0.044(4) -0.005(3) 0.010(3) 0.004(3) C30 0.032(3) 0.054(4) 0.046(4) 0.010(3) 0.002(3) -0.007(3) P1 0.0515(16) 0.0464(16) 0.0537(16) 0.000 0.0236(13) 0.000 P2 0.0565(17) 0.0668(19) 0.0396(14) 0.000 0.0172(13) 0.000 P3 0.0535(11) 0.0354(9) 0.0443(10) -0.0054(8) 0.0171(9) -0.0021(8) F1 0.076(3) 0.151(4) 0.149(4) -0.014(3) 0.067(3) -0.011(3) F2 0.114(6) 0.076(5) 0.053(4) -0.038(4) 0.015(4) -0.021(4) F3 0.142(6) 0.082(5) 0.102(6) 0.058(5) 0.047(5) 0.023(5) F2' 0.149(9) 0.182(10) 0.078(7) -0.025(8) 0.007(7) -0.006(9) F3A 0.156(12) 0.121(12) 0.171(12) 0.000 0.046(9) 0.000 F3B 0.175(14) 0.159(14) 0.206(14) 0.000 0.064(10) 0.000 F4 0.143(8) 0.106(7) 0.090(6) -0.031(6) 0.047(6) -0.076(6) F5 0.069(7) 0.101(7) 0.119(8) 0.045(6) -0.007(6) 0.019(6) F6 0.087(7) 0.085(7) 0.048(5) -0.020(5) 0.039(5) -0.019(6) F4A 0.110(9) 0.084(8) 0.139(10) 0.000 0.050(8) 0.000 F4B 0.064(10) 0.039(8) 0.055(9) -0.004(6) 0.009(8) 0.009(6) F5' 0.119(8) 0.174(9) 0.106(7) -0.006(8) -0.010(6) 0.059(8) F6' 0.116(10) 0.136(11) 0.119(10) 0.018(7) 0.078(8) -0.011(7) F7 0.052(2) 0.077(3) 0.089(3) -0.009(2) 0.021(2) -0.0131(19) F8 0.077(3) 0.067(3) 0.106(3) -0.019(2) 0.042(2) -0.030(2) F9 0.105(8) 0.077(7) 0.123(8) -0.046(6) 0.076(7) -0.004(5) F10 0.145(11) 0.135(14) 0.091(9) 0.076(9) 0.060(8) 0.064(9) F11 0.076(7) 0.058(6) 0.091(8) -0.029(6) 0.038(6) -0.004(5) F12 0.102(8) 0.119(10) 0.061(7) 0.035(7) 0.021(6) -0.007(7) F9' 0.100(8) 0.107(8) 0.061(6) -0.042(5) 0.023(5) 0.000(6) F10' 0.089(7) 0.064(6) 0.132(9) 0.025(7) 0.005(7) 0.024(5) F11' 0.111(9) 0.102(9) 0.041(5) -0.025(5) 0.029(6) -0.020(7) F12' 0.064(6) 0.055(6) 0.081(8) 0.017(5) 0.010(6) 0.014(4) _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 C8 2.028(5) . ? Fe1 C5 2.033(5) . ? Fe1 C4 2.036(6) . ? Fe1 C7 2.037(5) . ? Fe1 C2 2.038(5) . ? Fe1 C9 2.042(5) . ? Fe1 C1 2.043(5) . ? Fe1 C3 2.044(6) . ? Fe1 C10 2.045(5) . ? Fe1 C6 2.055(5) . ? N1 C12 1.320(6) . ? N1 C14 1.364(7) . ? N1 C11 1.475(7) . ? N2 C12 1.315(6) . ? N2 C13 1.363(6) . ? N2 C15 1.467(7) . ? N3 C27 1.320(6) . ? N3 C28 1.363(6) . ? N3 C30 1.478(6) . ? N4 C27 1.331(6) . ? N4 C29 1.366(6) . ? N4 C26 1.488(6) . ? C1 C2 1.417(7) . ? C1 C5 1.418(7) . ? C1 C11 1.498(7) . ? C2 C3 1.409(8) . ? C2 H2 0.9300 . ? C3 C4 1.404(8) . ? C3 H3 0.9300 . ? C4 C5 1.393(7) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.405(7) . ? C6 C10 1.412(7) . ? C6 C30 1.495(7) . ? C7 C8 1.407(7) . ? C7 H7 0.9300 . ? C8 C9 1.393(7) . ? C8 H8 0.9300 . ? C9 C10 1.414(7) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12 0.9300 . ? C13 C14 1.349(7) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 C16 1.539(8) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C17 1.359(8) . ? C16 C25 1.427(8) . ? C17 C18 1.379(8) . ? C17 H17 0.9300 . ? C18 C19 1.351(8) . ? C18 H18 0.9300 . ? C19 C20 1.421(9) . ? C19 H19 0.9300 . ? C20 C21 1.400(8) . ? C20 C25 1.427(7) . ? C21 C22 1.334(9) . ? C21 H21 0.9300 . ? C22 C23 1.400(9) . ? C22 H22 0.9300 . ? C23 C24 1.377(7) . ? C23 H23 0.9300 . ? C24 C25 1.442(8) . ? C24 C26 1.513(7) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27 0.9300 . ? C28 C29 1.339(7) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? P1 F2' 1.529(9) 2_755 ? P1 F2' 1.529(9) . ? P1 F3A 1.541(10) . ? P1 F3B 1.551(10) . ? P1 F1 1.564(4) 2_755 ? P1 F1 1.564(4) . ? P1 F2 1.567(5) . ? P1 F2 1.567(5) 2_755 ? P1 F3 1.571(6) 2_755 ? P1 F3 1.571(6) . ? P2 F5' 1.550(8) . ? P2 F5' 1.550(8) 2_655 ? P2 F6 1.564(9) 2_655 ? P2 F6 1.564(9) . ? P2 F4A 1.564(9) . ? P2 F5 1.567(7) . ? P2 F5 1.567(7) 2_655 ? P2 F6' 1.577(15) . ? P2 F6' 1.577(15) 2_655 ? P2 F4 1.586(7) . ? P2 F4 1.586(7) 2_655 ? P2 F4B 1.587(9) 2_655 ? P3 F10' 1.543(9) . ? P3 F11' 1.561(8) . ? P3 F10 1.568(8) . ? P3 F12 1.572(9) . ? P3 F9 1.573(8) . ? P3 F7 1.580(4) . ? P3 F8 1.580(3) . ? P3 F11 1.584(8) . ? P3 F9' 1.589(8) . ? P3 F12' 1.596(8) . ? F4B F4B 1.08(3) 2_655 ? 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 C8 Fe1 C5 108.8(2) . . ? C8 Fe1 C4 133.1(2) . . ? C5 Fe1 C4 40.1(2) . . ? C8 Fe1 C7 40.5(2) . . ? C5 Fe1 C7 137.6(2) . . ? C4 Fe1 C7 173.6(2) . . ? C8 Fe1 C2 145.2(3) . . ? C5 Fe1 C2 67.9(2) . . ? C4 Fe1 C2 67.7(2) . . ? C7 Fe1 C2 118.0(2) . . ? C8 Fe1 C9 40.0(2) . . ? C5 Fe1 C9 109.3(2) . . ? C4 Fe1 C9 106.8(2) . . ? C7 Fe1 C9 67.6(2) . . ? C2 Fe1 C9 174.2(3) . . ? C8 Fe1 C1 113.5(2) . . ? C5 Fe1 C1 40.7(2) . . ? C4 Fe1 C1 68.1(2) . . ? C7 Fe1 C1 113.9(2) . . ? C2 Fe1 C1 40.6(2) . . ? C9 Fe1 C1 140.1(2) . . ? C8 Fe1 C3 172.8(3) . . ? C5 Fe1 C3 67.7(2) . . ? C4 Fe1 C3 40.3(2) . . ? C7 Fe1 C3 146.0(3) . . ? C2 Fe1 C3 40.4(2) . . ? C9 Fe1 C3 134.2(3) . . ? C1 Fe1 C3 68.3(2) . . ? C8 Fe1 C10 67.7(2) . . ? C5 Fe1 C10 138.6(2) . . ? C4 Fe1 C10 110.7(2) . . ? C7 Fe1 C10 67.3(2) . . ? C2 Fe1 C10 138.7(2) . . ? C9 Fe1 C10 40.5(2) . . ? C1 Fe1 C10 178.7(2) . . ? C3 Fe1 C10 110.5(2) . . ? C8 Fe1 C6 68.1(2) . . ? C5 Fe1 C6 176.8(2) . . ? C4 Fe1 C6 141.8(2) . . ? C7 Fe1 C6 40.2(2) . . ? C2 Fe1 C6 114.9(2) . . ? C9 Fe1 C6 68.0(2) . . ? C1 Fe1 C6 140.5(2) . . ? C3 Fe1 C6 115.3(2) . . ? C10 Fe1 C6 40.29(19) . . ? C12 N1 C14 108.8(5) . . ? C12 N1 C11 126.1(5) . . ? C14 N1 C11 125.1(5) . . ? C12 N2 C13 108.7(5) . . ? C12 N2 C15 127.7(5) . . ? C13 N2 C15 123.3(5) . . ? C27 N3 C28 108.7(5) . . ? C27 N3 C30 124.2(5) . . ? C28 N3 C30 127.0(5) . . ? C27 N4 C29 108.0(5) . . ? C27 N4 C26 124.1(5) . . ? C29 N4 C26 127.7(5) . . ? C2 C1 C5 106.6(5) . . ? C2 C1 C11 128.6(5) . . ? C5 C1 C11 124.3(5) . . ? C2 C1 Fe1 69.5(3) . . ? C5 C1 Fe1 69.2(3) . . ? C11 C1 Fe1 132.2(4) . . ? C3 C2 C1 108.6(5) . . ? C3 C2 Fe1 70.0(3) . . ? C1 C2 Fe1 69.9(3) . . ? C3 C2 H2 125.7 . . ? C1 C2 H2 125.7 . . ? Fe1 C2 H2 126.0 . . ? C4 C3 C2 107.6(5) . . ? C4 C3 Fe1 69.6(3) . . ? C2 C3 Fe1 69.6(3) . . ? C4 C3 H3 126.2 . . ? C2 C3 H3 126.2 . . ? Fe1 C3 H3 126.2 . . ? C5 C4 C3 108.5(5) . . ? C5 C4 Fe1 69.8(3) . . ? C3 C4 Fe1 70.2(3) . . ? C5 C4 H4 125.7 . . ? C3 C4 H4 125.7 . . ? Fe1 C4 H4 125.9 . . ? C4 C5 C1 108.7(5) . . ? C4 C5 Fe1 70.1(3) . . ? C1 C5 Fe1 70.1(3) . . ? C4 C5 H5 125.6 . . ? C1 C5 H5 125.6 . . ? Fe1 C5 H5 125.8 . . ? C7 C6 C10 106.9(5) . . ? C7 C6 C30 129.2(5) . . ? C10 C6 C30 123.4(5) . . ? C7 C6 Fe1 69.2(3) . . ? C10 C6 Fe1 69.5(3) . . ? C30 C6 Fe1 132.3(4) . . ? C6 C7 C8 108.7(5) . . ? C6 C7 Fe1 70.6(3) . . ? C8 C7 Fe1 69.4(3) . . ? C6 C7 H7 125.6 . . ? C8 C7 H7 125.6 . . ? Fe1 C7 H7 125.9 . . ? C9 C8 C7 108.2(5) . . ? C9 C8 Fe1 70.5(3) . . ? C7 C8 Fe1 70.1(3) . . ? C9 C8 H8 125.9 . . ? C7 C8 H8 125.9 . . ? Fe1 C8 H8 125.1 . . ? C8 C9 C10 107.8(5) . . ? C8 C9 Fe1 69.4(3) . . ? C10 C9 Fe1 69.9(3) . . ? C8 C9 H9 126.1 . . ? C10 C9 H9 126.1 . . ? Fe1 C9 H9 126.1 . . ? C6 C10 C9 108.4(5) . . ? C6 C10 Fe1 70.2(3) . . ? C9 C10 Fe1 69.6(3) . . ? C6 C10 H10 125.8 . . ? C9 C10 H10 125.8 . . ? Fe1 C10 H10 125.9 . . ? N1 C11 C1 115.5(5) . . ? N1 C11 H11A 108.4 . . ? C1 C11 H11A 108.4 . . ? N1 C11 H11B 108.4 . . ? C1 C11 H11B 108.4 . . ? H11A C11 H11B 107.5 . . ? N2 C12 N1 108.7(5) . . ? N2 C12 H12 125.6 . . ? N1 C12 H12 125.6 . . ? C14 C13 N2 107.1(5) . . ? C14 C13 H13 126.4 . . ? N2 C13 H13 126.4 . . ? C13 C14 N1 106.7(5) . . ? C13 C14 H14 126.7 . . ? N1 C14 H14 126.7 . . ? N2 C15 C16 111.9(5) . . ? N2 C15 H15A 109.2 . . ? C16 C15 H15A 109.2 . . ? N2 C15 H15B 109.2 . . ? C16 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? C17 C16 C25 120.3(6) . . ? C17 C16 C15 115.9(5) . . ? C25 C16 C15 123.5(6) . . ? C16 C17 C18 122.8(6) . . ? C16 C17 H17 118.6 . . ? C18 C17 H17 118.6 . . ? C19 C18 C17 119.9(7) . . ? C19 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C18 C19 C20 119.9(6) . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C21 C20 C19 117.9(6) . . ? C21 C20 C25 121.3(7) . . ? C19 C20 C25 120.8(6) . . ? C22 C21 C20 121.0(7) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C23 119.7(7) . . ? C21 C22 H22 120.1 . . ? C23 C22 H22 120.1 . . ? C24 C23 C22 122.2(7) . . ? C24 C23 H23 118.9 . . ? C22 C23 H23 118.9 . . ? C23 C24 C25 119.2(6) . . ? C23 C24 C26 113.3(6) . . ? C25 C24 C26 127.4(5) . . ? C16 C25 C20 116.3(6) . . ? C16 C25 C24 127.4(6) . . ? C20 C25 C24 116.3(5) . . ? N4 C26 C24 111.8(4) . . ? N4 C26 H26A 109.2 . . ? C24 C26 H26A 109.2 . . ? N4 C26 H26B 109.2 . . ? C24 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? N3 C27 N4 108.6(5) . . ? N3 C27 H27 125.7 . . ? N4 C27 H27 125.7 . . ? C29 C28 N3 107.1(5) . . ? C29 C28 H28 126.4 . . ? N3 C28 H28 126.4 . . ? C28 C29 N4 107.6(5) . . ? C28 C29 H29 126.2 . . ? N4 C29 H29 126.2 . . ? N3 C30 C6 113.1(4) . . ? N3 C30 H30A 109.0 . . ? C6 C30 H30A 109.0 . . ? N3 C30 H30B 109.0 . . ? C6 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? F2' P1 F2' 175.8(17) 2_755 . ? F2' P1 F3A 92.1(9) 2_755 . ? F2' P1 F3A 92.1(9) . . ? F2' P1 F3B 87.9(9) 2_755 . ? F2' P1 F3B 87.9(9) . . ? F3A P1 F3B 180.000(3) . . ? F2' P1 F1 93.4(7) 2_755 2_755 ? F2' P1 F1 86.6(7) . 2_755 ? F3A P1 F1 89.4(2) . 2_755 ? F3B P1 F1 90.6(2) . 2_755 ? F2' P1 F1 86.6(7) 2_755 . ? F2' P1 F1 93.4(7) . . ? F3A P1 F1 89.4(2) . . ? F3B P1 F1 90.6(2) . . ? F1 P1 F1 178.7(4) 2_755 . ? F2' P1 F2 130.4(11) 2_755 . ? F2' P1 F2 45.4(7) . . ? F3A P1 F2 137.2(3) . . ? F3B P1 F2 42.8(3) . . ? F1 P1 F2 92.0(4) 2_755 . ? F1 P1 F2 88.9(3) . . ? F2' P1 F2 45.4(7) 2_755 2_755 ? F2' P1 F2 130.4(11) . 2_755 ? F3A P1 F2 137.2(3) . 2_755 ? F3B P1 F2 42.8(3) . 2_755 ? F1 P1 F2 88.9(3) 2_755 2_755 ? F1 P1 F2 92.0(4) . 2_755 ? F2 P1 F2 85.6(6) . 2_755 ? F2' P1 F3 46.4(7) 2_755 2_755 ? F2' P1 F3 137.8(11) . 2_755 ? F3A P1 F3 46.0(4) . 2_755 ? F3B P1 F3 134.0(4) . 2_755 ? F1 P1 F3 88.4(4) 2_755 2_755 ? F1 P1 F3 90.7(4) . 2_755 ? F2 P1 F3 176.8(6) . 2_755 ? F2 P1 F3 91.2(4) 2_755 2_755 ? F2' P1 F3 137.8(11) 2_755 . ? F2' P1 F3 46.4(7) . . ? F3A P1 F3 46.0(4) . . ? F3B P1 F3 134.0(4) . . ? F1 P1 F3 90.7(4) 2_755 . ? F1 P1 F3 88.4(4) . . ? F2 P1 F3 91.2(4) . . ? F2 P1 F3 176.8(6) 2_755 . ? F3 P1 F3 91.9(8) 2_755 . ? F5' P2 F5' 171.2(13) . 2_655 ? F5' P2 F6 95.6(8) . 2_655 ? F5' P2 F6 83.3(8) 2_655 2_655 ? F5' P2 F6 83.3(8) . . ? F5' P2 F6 95.6(8) 2_655 . ? F6 P2 F6 166.7(12) 2_655 . ? F5' P2 F4A 85.6(7) . . ? F5' P2 F4A 85.6(7) 2_655 . ? F6 P2 F4A 83.4(6) 2_655 . ? F6 P2 F4A 83.4(6) . . ? F5' P2 F5 47.3(6) . . ? F5' P2 F5 141.5(10) 2_655 . ? F6 P2 F5 99.8(7) 2_655 . ? F6 P2 F5 89.3(8) . . ? F4A P2 F5 132.9(5) . . ? F5' P2 F5 141.5(10) . 2_655 ? F5' P2 F5 47.3(6) 2_655 2_655 ? F6 P2 F5 89.3(8) 2_655 2_655 ? F6 P2 F5 99.8(7) . 2_655 ? F4A P2 F5 132.9(5) . 2_655 ? F5 P2 F5 94.2(10) . 2_655 ? F5' P2 F6' 97.9(9) . . ? F5' P2 F6' 82.8(9) 2_655 . ? F6 P2 F6' 166.1(12) 2_655 . ? F6 P2 F6' 17.9(10) . . ? F4A P2 F6' 94.8(7) . . ? F5 P2 F6' 91.6(9) . . ? F5 P2 F6' 81.9(8) 2_655 . ? F5' P2 F6' 82.8(9) . 2_655 ? F5' P2 F6' 97.9(9) 2_655 2_655 ? F6 P2 F6' 17.9(10) 2_655 2_655 ? F6 P2 F6' 166.1(12) . 2_655 ? F4A P2 F6' 94.8(7) . 2_655 ? F5 P2 F6' 81.9(8) . 2_655 ? F5 P2 F6' 91.6(9) 2_655 2_655 ? F6' P2 F6' 170.4(15) . 2_655 ? F5' P2 F4 41.0(6) . . ? F5' P2 F4 130.2(11) 2_655 . ? F6 P2 F4 87.5(7) 2_655 . ? F6 P2 F4 83.0(7) . . ? F4A P2 F4 44.6(6) . . ? F5 P2 F4 88.3(6) . . ? F5 P2 F4 176.2(7) 2_655 . ? F6' P2 F4 100.9(7) . . ? F6' P2 F4 86.0(9) 2_655 . ? F5' P2 F4 130.2(11) . 2_655 ? F5' P2 F4 41.0(6) 2_655 2_655 ? F6 P2 F4 83.0(7) 2_655 2_655 ? F6 P2 F4 87.5(7) . 2_655 ? F4A P2 F4 44.6(6) . 2_655 ? F5 P2 F4 176.2(7) . 2_655 ? F5 P2 F4 88.3(6) 2_655 2_655 ? F6' P2 F4 86.0(9) . 2_655 ? F6' P2 F4 100.9(7) 2_655 2_655 ? F4 P2 F4 89.3(11) . 2_655 ? F5' P2 F4B 113.2(9) . 2_655 ? F5' P2 F4B 75.6(7) 2_655 2_655 ? F6 P2 F4B 100.4(9) 2_655 2_655 ? F6 P2 F4B 92.1(9) . 2_655 ? F4A P2 F4B 160.1(6) . 2_655 ? F5 P2 F4B 66.1(8) . 2_655 ? F5 P2 F4B 29.0(6) 2_655 2_655 ? F6' P2 F4B 76.8(10) . 2_655 ? F6' P2 F4B 94.1(11) 2_655 2_655 ? F4 P2 F4B 154.1(8) . 2_655 ? F4 P2 F4B 116.0(7) 2_655 2_655 ? F10' P3 F11' 93.4(8) . . ? F10' P3 F10 25.6(8) . . ? F11' P3 F10 68.4(7) . . ? F10' P3 F12 157.1(9) . . ? F11' P3 F12 109.4(8) . . ? F10 P3 F12 176.2(10) . . ? F10' P3 F9 64.7(7) . . ? F11' P3 F9 157.8(7) . . ? F10 P3 F9 90.1(7) . . ? F12 P3 F9 92.4(8) . . ? F10' P3 F7 89.6(7) . . ? F11' P3 F7 87.7(6) . . ? F10 P3 F7 94.0(8) . . ? F12 P3 F7 89.0(8) . . ? F9 P3 F7 88.5(5) . . ? F10' P3 F8 91.7(7) . . ? F11' P3 F8 92.9(6) . . ? F10 P3 F8 87.5(8) . . ? F12 P3 F8 89.5(8) . . ? F9 P3 F8 91.5(5) . . ? F7 P3 F8 178.6(2) . . ? F10' P3 F11 114.3(8) . . ? F11' P3 F11 21.7(8) . . ? F10 P3 F11 88.7(7) . . ? F12 P3 F11 88.7(8) . . ? F9 P3 F11 177.7(8) . . ? F7 P3 F11 93.6(6) . . ? F8 P3 F11 86.5(6) . . ? F10' P3 F9' 91.9(7) . . ? F11' P3 F9' 174.6(7) . . ? F10 P3 F9' 117.0(7) . . ? F12 P3 F9' 65.2(7) . . ? F9 P3 F9' 27.4(6) . . ? F7 P3 F9' 91.6(5) . . ? F8 P3 F9' 87.8(5) . . ? F11 P3 F9' 153.3(7) . . ? F10' P3 F12' 175.9(9) . . ? F11' P3 F12' 89.8(8) . . ? F10 P3 F12' 158.0(8) . . ? F12 P3 F12' 19.6(10) . . ? F9 P3 F12' 111.9(7) . . ? F7 P3 F12' 88.0(7) . . ? F8 P3 F12' 90.7(7) . . ? F11 P3 F12' 69.2(7) . . ? F9' P3 F12' 84.8(7) . . ? F4B F4B P2 70.1(5) 2_655 . ? 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 C8 Fe1 C1 C2 -150.3(4) . . . . ? C5 Fe1 C1 C2 117.9(5) . . . . ? C4 Fe1 C1 C2 80.8(4) . . . . ? C7 Fe1 C1 C2 -105.8(4) . . . . ? C9 Fe1 C1 C2 171.1(4) . . . . ? C3 Fe1 C1 C2 37.3(3) . . . . ? C10 Fe1 C1 C2 58(10) . . . . ? C6 Fe1 C1 C2 -66.7(5) . . . . ? C8 Fe1 C1 C5 91.9(4) . . . . ? C4 Fe1 C1 C5 -37.1(3) . . . . ? C7 Fe1 C1 C5 136.3(3) . . . . ? C2 Fe1 C1 C5 -117.9(5) . . . . ? C9 Fe1 C1 C5 53.2(5) . . . . ? C3 Fe1 C1 C5 -80.6(4) . . . . ? C10 Fe1 C1 C5 -60(10) . . . . ? C6 Fe1 C1 C5 175.4(3) . . . . ? C8 Fe1 C1 C11 -26.2(6) . . . . ? C5 Fe1 C1 C11 -118.1(7) . . . . ? C4 Fe1 C1 C11 -155.2(7) . . . . ? C7 Fe1 C1 C11 18.2(6) . . . . ? C2 Fe1 C1 C11 124.0(7) . . . . ? C9 Fe1 C1 C11 -64.8(7) . . . . ? C3 Fe1 C1 C11 161.3(7) . . . . ? C10 Fe1 C1 C11 -178(100) . . . . ? C6 Fe1 C1 C11 57.3(7) . . . . ? C5 C1 C2 C3 0.1(6) . . . . ? C11 C1 C2 C3 172.2(5) . . . . ? Fe1 C1 C2 C3 -59.5(4) . . . . ? C5 C1 C2 Fe1 59.6(3) . . . . ? C11 C1 C2 Fe1 -128.3(6) . . . . ? C8 Fe1 C2 C3 172.5(4) . . . . ? C5 Fe1 C2 C3 81.2(4) . . . . ? C4 Fe1 C2 C3 37.8(3) . . . . ? C7 Fe1 C2 C3 -145.5(4) . . . . ? C9 Fe1 C2 C3 20(3) . . . . ? C1 Fe1 C2 C3 119.7(5) . . . . ? C10 Fe1 C2 C3 -58.6(5) . . . . ? C6 Fe1 C2 C3 -100.5(4) . . . . ? C8 Fe1 C2 C1 52.8(5) . . . . ? C5 Fe1 C2 C1 -38.5(3) . . . . ? C4 Fe1 C2 C1 -81.9(4) . . . . ? C7 Fe1 C2 C1 94.9(4) . . . . ? C9 Fe1 C2 C1 -100(3) . . . . ? C3 Fe1 C2 C1 -119.7(5) . . . . ? C10 Fe1 C2 C1 -178.3(3) . . . . ? C6 Fe1 C2 C1 139.8(3) . . . . ? C1 C2 C3 C4 0.0(6) . . . . ? Fe1 C2 C3 C4 -59.5(4) . . . . ? C1 C2 C3 Fe1 59.4(4) . . . . ? C8 Fe1 C3 C4 -25(2) . . . . ? C5 Fe1 C3 C4 37.2(3) . . . . ? C7 Fe1 C3 C4 -177.7(4) . . . . ? C2 Fe1 C3 C4 118.8(5) . . . . ? C9 Fe1 C3 C4 -58.5(5) . . . . ? C1 Fe1 C3 C4 81.3(4) . . . . ? C10 Fe1 C3 C4 -98.2(4) . . . . ? C6 Fe1 C3 C4 -141.8(4) . . . . ? C8 Fe1 C3 C2 -143.6(18) . . . . ? C5 Fe1 C3 C2 -81.6(4) . . . . ? C4 Fe1 C3 C2 -118.8(5) . . . . ? C7 Fe1 C3 C2 63.5(5) . . . . ? C9 Fe1 C3 C2 -177.3(4) . . . . ? C1 Fe1 C3 C2 -37.5(3) . . . . ? C10 Fe1 C3 C2 143.0(3) . . . . ? C6 Fe1 C3 C2 99.4(4) . . . . ? C2 C3 C4 C5 0.0(6) . . . . ? Fe1 C3 C4 C5 -59.5(4) . . . . ? C2 C3 C4 Fe1 59.5(4) . . . . ? C8 Fe1 C4 C5 -64.6(5) . . . . ? C7 Fe1 C4 C5 -72(2) . . . . ? C2 Fe1 C4 C5 81.7(4) . . . . ? C9 Fe1 C4 C5 -100.2(4) . . . . ? C1 Fe1 C4 C5 37.7(3) . . . . ? C3 Fe1 C4 C5 119.5(5) . . . . ? C10 Fe1 C4 C5 -142.9(3) . . . . ? C6 Fe1 C4 C5 -175.9(3) . . . . ? C8 Fe1 C4 C3 175.9(4) . . . . ? C5 Fe1 C4 C3 -119.5(5) . . . . ? C7 Fe1 C4 C3 168(2) . . . . ? C2 Fe1 C4 C3 -37.8(3) . . . . ? C9 Fe1 C4 C3 140.3(4) . . . . ? C1 Fe1 C4 C3 -81.8(4) . . . . ? C10 Fe1 C4 C3 97.6(4) . . . . ? C6 Fe1 C4 C3 64.6(5) . . . . ? C3 C4 C5 C1 0.1(6) . . . . ? Fe1 C4 C5 C1 -59.6(4) . . . . ? C3 C4 C5 Fe1 59.7(4) . . . . ? C2 C1 C5 C4 -0.1(6) . . . . ? C11 C1 C5 C4 -172.7(5) . . . . ? Fe1 C1 C5 C4 59.7(4) . . . . ? C2 C1 C5 Fe1 -59.8(4) . . . . ? C11 C1 C5 Fe1 127.7(5) . . . . ? C8 Fe1 C5 C4 135.9(4) . . . . ? C7 Fe1 C5 C4 170.9(4) . . . . ? C2 Fe1 C5 C4 -81.2(4) . . . . ? C9 Fe1 C5 C4 93.4(4) . . . . ? C1 Fe1 C5 C4 -119.6(5) . . . . ? C3 Fe1 C5 C4 -37.4(4) . . . . ? C10 Fe1 C5 C4 58.7(5) . . . . ? C6 Fe1 C5 C4 127(4) . . . . ? C8 Fe1 C5 C1 -104.5(3) . . . . ? C4 Fe1 C5 C1 119.6(5) . . . . ? C7 Fe1 C5 C1 -69.5(4) . . . . ? C2 Fe1 C5 C1 38.4(3) . . . . ? C9 Fe1 C5 C1 -147.0(3) . . . . ? C3 Fe1 C5 C1 82.2(4) . . . . ? C10 Fe1 C5 C1 178.3(4) . . . . ? C6 Fe1 C5 C1 -114(4) . . . . ? C8 Fe1 C6 C7 37.5(3) . . . . ? C5 Fe1 C6 C7 47(4) . . . . ? C4 Fe1 C6 C7 170.3(4) . . . . ? C2 Fe1 C6 C7 -104.6(4) . . . . ? C9 Fe1 C6 C7 80.8(3) . . . . ? C1 Fe1 C6 C7 -63.4(4) . . . . ? C3 Fe1 C6 C7 -149.4(3) . . . . ? C10 Fe1 C6 C7 118.3(4) . . . . ? C8 Fe1 C6 C10 -80.8(3) . . . . ? C5 Fe1 C6 C10 -72(4) . . . . ? C4 Fe1 C6 C10 52.0(5) . . . . ? C7 Fe1 C6 C10 -118.3(4) . . . . ? C2 Fe1 C6 C10 137.1(4) . . . . ? C9 Fe1 C6 C10 -37.5(3) . . . . ? C1 Fe1 C6 C10 178.3(4) . . . . ? C3 Fe1 C6 C10 92.3(4) . . . . ? C8 Fe1 C6 C30 162.2(6) . . . . ? C5 Fe1 C6 C30 171(4) . . . . ? C4 Fe1 C6 C30 -65.0(6) . . . . ? C7 Fe1 C6 C30 124.7(6) . . . . ? C2 Fe1 C6 C30 20.1(6) . . . . ? C9 Fe1 C6 C30 -154.5(6) . . . . ? C1 Fe1 C6 C30 61.4(6) . . . . ? C3 Fe1 C6 C30 -24.7(6) . . . . ? C10 Fe1 C6 C30 -117.0(6) . . . . ? C10 C6 C7 C8 0.4(6) . . . . ? C30 C6 C7 C8 172.5(5) . . . . ? Fe1 C6 C7 C8 -59.1(4) . . . . ? C10 C6 C7 Fe1 59.5(4) . . . . ? C30 C6 C7 Fe1 -128.3(6) . . . . ? C8 Fe1 C7 C6 -119.7(5) . . . . ? C5 Fe1 C7 C6 -176.6(3) . . . . ? C4 Fe1 C7 C6 -111(2) . . . . ? C2 Fe1 C7 C6 96.3(4) . . . . ? C9 Fe1 C7 C6 -82.1(3) . . . . ? C1 Fe1 C7 C6 141.5(3) . . . . ? C3 Fe1 C7 C6 55.3(5) . . . . ? C10 Fe1 C7 C6 -38.1(3) . . . . ? C5 Fe1 C7 C8 -56.9(5) . . . . ? C4 Fe1 C7 C8 8(2) . . . . ? C2 Fe1 C7 C8 -144.0(4) . . . . ? C9 Fe1 C7 C8 37.6(3) . . . . ? C1 Fe1 C7 C8 -98.8(4) . . . . ? C3 Fe1 C7 C8 175.0(4) . . . . ? C10 Fe1 C7 C8 81.6(4) . . . . ? C6 Fe1 C7 C8 119.7(5) . . . . ? C6 C7 C8 C9 -0.7(6) . . . . ? Fe1 C7 C8 C9 -60.5(4) . . . . ? C6 C7 C8 Fe1 59.9(4) . . . . ? C5 Fe1 C8 C9 -97.9(4) . . . . ? C4 Fe1 C8 C9 -60.1(5) . . . . ? C7 Fe1 C8 C9 118.7(5) . . . . ? C2 Fe1 C8 C9 -175.9(4) . . . . ? C1 Fe1 C8 C9 -141.5(4) . . . . ? C3 Fe1 C8 C9 -38(2) . . . . ? C10 Fe1 C8 C9 37.9(3) . . . . ? C6 Fe1 C8 C9 81.5(4) . . . . ? C5 Fe1 C8 C7 143.4(3) . . . . ? C4 Fe1 C8 C7 -178.7(3) . . . . ? C2 Fe1 C8 C7 65.4(5) . . . . ? C9 Fe1 C8 C7 -118.7(5) . . . . ? C1 Fe1 C8 C7 99.9(4) . . . . ? C3 Fe1 C8 C7 -157.0(18) . . . . ? C10 Fe1 C8 C7 -80.8(3) . . . . ? C6 Fe1 C8 C7 -37.1(3) . . . . ? C7 C8 C9 C10 0.6(6) . . . . ? Fe1 C8 C9 C10 -59.6(4) . . . . ? C7 C8 C9 Fe1 60.3(4) . . . . ? C5 Fe1 C9 C8 96.5(4) . . . . ? C4 Fe1 C9 C8 138.6(4) . . . . ? C7 Fe1 C9 C8 -38.1(3) . . . . ? C2 Fe1 C9 C8 156(2) . . . . ? C1 Fe1 C9 C8 62.9(5) . . . . ? C3 Fe1 C9 C8 173.8(4) . . . . ? C10 Fe1 C9 C8 -119.0(5) . . . . ? C6 Fe1 C9 C8 -81.6(4) . . . . ? C8 Fe1 C9 C10 119.0(5) . . . . ? C5 Fe1 C9 C10 -144.5(3) . . . . ? C4 Fe1 C9 C10 -102.4(4) . . . . ? C7 Fe1 C9 C10 80.9(3) . . . . ? C2 Fe1 C9 C10 -85(3) . . . . ? C1 Fe1 C9 C10 -178.1(3) . . . . ? C3 Fe1 C9 C10 -67.2(5) . . . . ? C6 Fe1 C9 C10 37.4(3) . . . . ? C7 C6 C10 C9 0.0(6) . . . . ? C30 C6 C10 C9 -172.7(5) . . . . ? Fe1 C6 C10 C9 59.4(4) . . . . ? C7 C6 C10 Fe1 -59.4(4) . . . . ? C30 C6 C10 Fe1 127.9(5) . . . . ? C8 C9 C10 C6 -0.4(6) . . . . ? Fe1 C9 C10 C6 -59.7(4) . . . . ? C8 C9 C10 Fe1 59.3(4) . . . . ? C8 Fe1 C10 C6 82.0(3) . . . . ? C5 Fe1 C10 C6 175.4(3) . . . . ? C4 Fe1 C10 C6 -148.6(3) . . . . ? C7 Fe1 C10 C6 38.0(3) . . . . ? C2 Fe1 C10 C6 -69.3(5) . . . . ? C9 Fe1 C10 C6 119.4(5) . . . . ? C1 Fe1 C10 C6 -126(10) . . . . ? C3 Fe1 C10 C6 -105.5(4) . . . . ? C8 Fe1 C10 C9 -37.5(3) . . . . ? C5 Fe1 C10 C9 56.0(5) . . . . ? C4 Fe1 C10 C9 92.0(4) . . . . ? C7 Fe1 C10 C9 -81.5(4) . . . . ? C2 Fe1 C10 C9 171.3(4) . . . . ? C1 Fe1 C10 C9 115(10) . . . . ? C3 Fe1 C10 C9 135.1(4) . . . . ? C6 Fe1 C10 C9 -119.4(5) . . . . ? C12 N1 C11 C1 -80.7(7) . . . . ? C14 N1 C11 C1 99.8(7) . . . . ? C2 C1 C11 N1 71.8(8) . . . . ? C5 C1 C11 N1 -117.3(6) . . . . ? Fe1 C1 C11 N1 -25.0(9) . . . . ? C13 N2 C12 N1 -0.9(7) . . . . ? C15 N2 C12 N1 -175.0(5) . . . . ? C14 N1 C12 N2 0.3(7) . . . . ? C11 N1 C12 N2 -179.3(5) . . . . ? C12 N2 C13 C14 1.1(7) . . . . ? C15 N2 C13 C14 175.6(5) . . . . ? N2 C13 C14 N1 -0.9(7) . . . . ? C12 N1 C14 C13 0.4(7) . . . . ? C11 N1 C14 C13 180.0(5) . . . . ? C12 N2 C15 C16 -40.4(8) . . . . ? C13 N2 C15 C16 146.3(5) . . . . ? N2 C15 C16 C17 -44.7(8) . . . . ? N2 C15 C16 C25 140.5(5) . . . . ? C25 C16 C17 C18 -0.3(10) . . . . ? C15 C16 C17 C18 -175.3(6) . . . . ? C16 C17 C18 C19 0.8(11) . . . . ? C17 C18 C19 C20 0.1(10) . . . . ? C18 C19 C20 C21 176.7(6) . . . . ? C18 C19 C20 C25 -1.4(9) . . . . ? C19 C20 C21 C22 -178.0(7) . . . . ? C25 C20 C21 C22 0.1(10) . . . . ? C20 C21 C22 C23 -3.1(11) . . . . ? C21 C22 C23 C24 1.2(11) . . . . ? C22 C23 C24 C25 3.6(9) . . . . ? C22 C23 C24 C26 -173.4(6) . . . . ? C17 C16 C25 C20 -0.9(8) . . . . ? C15 C16 C25 C20 173.6(5) . . . . ? C17 C16 C25 C24 178.2(6) . . . . ? C15 C16 C25 C24 -7.2(9) . . . . ? C21 C20 C25 C16 -176.3(5) . . . . ? C19 C20 C25 C16 1.8(8) . . . . ? C21 C20 C25 C24 4.5(8) . . . . ? C19 C20 C25 C24 -177.5(5) . . . . ? C23 C24 C25 C16 174.7(5) . . . . ? C26 C24 C25 C16 -8.8(9) . . . . ? C23 C24 C25 C20 -6.2(8) . . . . ? C26 C24 C25 C20 170.3(5) . . . . ? C27 N4 C26 C24 171.7(5) . . . . ? C29 N4 C26 C24 -14.7(8) . . . . ? C23 C24 C26 N4 109.5(6) . . . . ? C25 C24 C26 N4 -67.2(7) . . . . ? C28 N3 C27 N4 -0.1(6) . . . . ? C30 N3 C27 N4 177.3(4) . . . . ? C29 N4 C27 N3 0.6(6) . . . . ? C26 N4 C27 N3 175.4(5) . . . . ? C27 N3 C28 C29 -0.5(6) . . . . ? C30 N3 C28 C29 -177.8(5) . . . . ? N3 C28 C29 N4 0.9(6) . . . . ? C27 N4 C29 C28 -0.9(6) . . . . ? C26 N4 C29 C28 -175.4(5) . . . . ? C27 N3 C30 C6 -83.7(6) . . . . ? C28 N3 C30 C6 93.2(6) . . . . ? C7 C6 C30 N3 23.4(8) . . . . ? C10 C6 C30 N3 -165.6(5) . . . . ? Fe1 C6 C30 N3 -73.8(6) . . . . ? F5' P2 F4B F4B -161(2) . . . 2_655 ? F5' P2 F4B F4B 20(2) 2_655 . . 2_655 ? F6 P2 F4B F4B 104(2) 2_655 . . 2_655 ? F6 P2 F4B F4B -81(2) . . . 2_655 ? F4A P2 F4B F4B 180.002(7) . . . 2_655 ? F5 P2 F4B F4B -150(4) . . . 2_655 ? F5 P2 F4B F4B 15.6(18) 2_655 . . 2_655 ? F6' P2 F4B F4B -64(2) . . . 2_655 ? F6' P2 F4B F4B 113(2) 2_655 . . 2_655 ? F4 P2 F4B F4B -167.9(16) . . . 2_655 ? F4 P2 F4B F4B 26(3) 2_655 . . 2_655 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.493 _refine_diff_density_min -0.346 _refine_diff_density_rms 0.076 # Attachment 'quinoxline.cif' data_shelxl _database_code_depnum_ccdc_archive 'CCDC 670848' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H26 Br0.50 F9 Fe N6 P1.50' _chemical_formula_sum 'C28 H26 Br0.50 F9 Fe N6 P1.50' _chemical_formula_weight 759.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+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 17.100(5) _cell_length_b 20.013(5) _cell_length_c 18.983(5) _cell_angle_alpha 90.00 _cell_angle_beta 114.601(4) _cell_angle_gamma 90.00 _cell_volume 5907(3) _cell_formula_units_Z 8 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 8349 _cell_measurement_theta_min 1.7 _cell_measurement_theta_max 28.0 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.709 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3064 _exptl_absorpt_coefficient_mu 1.358 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7365 _exptl_absorpt_correction_T_max 0.8540 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating anode' _diffrn_radiation_monochromator confocal _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30033 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_sigmaI/netI 0.0310 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5223 _reflns_number_gt 4749 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CrystalStructure 3.7.0' _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^)+(0.0632P)^2^+31.1724P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5223 _refine_ls_number_parameters 501 _refine_ls_number_restraints 136 _refine_ls_R_factor_all 0.0568 _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.1340 _refine_ls_wR_factor_gt 0.1306 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.11376(3) 0.35511(3) 0.04883(3) 0.01920(16) Uani 1 1 d . . . Br1 Br 0.5000 0.44346(4) 0.2500 0.03721(19) Uani 1 2 d S . . N1 N 0.2652(2) 0.44535(16) 0.00234(19) 0.0220(7) Uani 1 1 d . . . N2 N 0.3079(2) 0.53812(16) 0.06251(18) 0.0207(7) Uani 1 1 d . . . N3 N 0.2614(2) 0.67674(16) 0.09158(19) 0.0239(7) Uani 1 1 d . . . N4 N 0.2402(2) 0.66502(16) 0.22913(18) 0.0216(7) Uani 1 1 d . . . N5 N 0.2867(2) 0.51507(16) 0.26421(17) 0.0200(7) Uani 1 1 d . . . N6 N 0.1770(2) 0.45016(15) 0.23069(18) 0.0209(7) Uani 1 1 d . . . C1 C 0.2165(2) 0.33322(19) 0.0245(2) 0.0227(8) Uani 1 1 d . . . C2 C 0.1488(3) 0.28628(19) -0.0114(2) 0.0257(9) Uani 1 1 d . . . H2 H 0.1185 0.2773 -0.0682 0.031 Uiso 1 1 calc R . . C3 C 0.1316(3) 0.2549(2) 0.0475(3) 0.0299(9) Uani 1 1 d . . . H3 H 0.0870 0.2198 0.0394 0.036 Uiso 1 1 calc R . . C4 C 0.1887(3) 0.2814(2) 0.1199(3) 0.0305(10) Uani 1 1 d . . . H4 H 0.1909 0.2687 0.1717 0.037 Uiso 1 1 calc R . . C5 C 0.2411(3) 0.3301(2) 0.1060(2) 0.0272(9) Uani 1 1 d . . . H5 H 0.2867 0.3577 0.1462 0.033 Uiso 1 1 calc R . . C6 C 0.2577(3) 0.3734(2) -0.0165(2) 0.0272(9) Uani 1 1 d . . . H6A H 0.3159 0.3553 -0.0036 0.033 Uiso 1 1 calc R . . H6B H 0.2238 0.3682 -0.0730 0.033 Uiso 1 1 calc R . . C7 C 0.2162(3) 0.4951(2) -0.0452(2) 0.0254(9) Uani 1 1 d . . . H7 H 0.1716 0.4893 -0.0955 0.031 Uiso 1 1 calc R . . C8 C 0.2425(3) 0.5531(2) -0.0080(2) 0.0254(9) Uani 1 1 d . . . H8 H 0.2203 0.5962 -0.0267 0.031 Uiso 1 1 calc R . . C9 C 0.3211(2) 0.47257(19) 0.0670(2) 0.0210(8) Uani 1 1 d . . . H9 H 0.3635 0.4493 0.1094 0.025 Uiso 1 1 calc R . . C10 C 0.3604(2) 0.58642(19) 0.1222(2) 0.0231(8) Uani 1 1 d . . . H10A H 0.3953 0.6136 0.1023 0.028 Uiso 1 1 calc R . . H10B H 0.4002 0.5622 0.1688 0.028 Uiso 1 1 calc R . . C11 C 0.3026(2) 0.63162(18) 0.1434(2) 0.0214(8) Uani 1 1 d . . . C12 C 0.2068(3) 0.71776(19) 0.1063(2) 0.0246(9) Uani 1 1 d . . . C13 C 0.1597(3) 0.7665(2) 0.0512(3) 0.0314(10) Uani 1 1 d . . . H13 H 0.1678 0.7718 0.0049 0.038 Uiso 1 1 calc R . . C14 C 0.1025(3) 0.8059(2) 0.0649(3) 0.0360(11) Uani 1 1 d . . . H14 H 0.0711 0.8389 0.0280 0.043 Uiso 1 1 calc R . . C15 C 0.0891(3) 0.7987(2) 0.1324(3) 0.0329(10) Uani 1 1 d . . . H15 H 0.0480 0.8261 0.1401 0.040 Uiso 1 1 calc R . . C16 C 0.1347(3) 0.75249(19) 0.1875(3) 0.0273(9) Uani 1 1 d . . . H16 H 0.1261 0.7482 0.2336 0.033 Uiso 1 1 calc R . . C17 C 0.1947(2) 0.71137(18) 0.1750(2) 0.0232(8) Uani 1 1 d . . . C18 C 0.2929(2) 0.62637(19) 0.2143(2) 0.0208(8) Uani 1 1 d . . . C19 C 0.3399(2) 0.57571(19) 0.2761(2) 0.0227(8) Uani 1 1 d . . . H19A H 0.3951 0.5640 0.2739 0.027 Uiso 1 1 calc R . . H19B H 0.3527 0.5949 0.3278 0.027 Uiso 1 1 calc R . . C20 C 0.3175(3) 0.4521(2) 0.2897(2) 0.0267(9) Uani 1 1 d . . . H20 H 0.3760 0.4396 0.3172 0.032 Uiso 1 1 calc R . . C21 C 0.2489(3) 0.4117(2) 0.2684(2) 0.0260(9) Uani 1 1 d . . . H21 H 0.2499 0.3650 0.2776 0.031 Uiso 1 1 calc R . . C22 C 0.2019(3) 0.51255(19) 0.2297(2) 0.0228(8) Uani 1 1 d . . . H22 H 0.1649 0.5495 0.2077 0.027 Uiso 1 1 calc R . . C23 C 0.0885(3) 0.4261(2) 0.1901(2) 0.0249(9) Uani 1 1 d . . . H23A H 0.0488 0.4587 0.1972 0.030 Uiso 1 1 calc R . . H23B H 0.0825 0.3832 0.2132 0.030 Uiso 1 1 calc R . . C24 C 0.0636(2) 0.41637(18) 0.1056(2) 0.0209(8) Uani 1 1 d . . . C25 C 0.0002(2) 0.37006(19) 0.0585(2) 0.0241(8) Uani 1 1 d . . . H25 H -0.0305 0.3366 0.0769 0.029 Uiso 1 1 calc R . . C26 C -0.0109(2) 0.3796(2) -0.0190(2) 0.0247(8) Uani 1 1 d . . . H26 H -0.0510 0.3537 -0.0649 0.030 Uiso 1 1 calc R . . C27 C 0.0445(2) 0.43117(19) -0.0206(2) 0.0225(8) Uani 1 1 d . . . H27 H 0.0503 0.4484 -0.0676 0.027 Uiso 1 1 calc R . . C28 C 0.0910(2) 0.45423(19) 0.0568(2) 0.0206(8) Uani 1 1 d . . . H28 H 0.1352 0.4906 0.0737 0.025 Uiso 1 1 calc R . . P1 P 0.5000 0.5000 1.0000 0.0214(3) Uani 1 2 d SD . . P2 P 0.5000 0.11008(7) 0.2500 0.0206(3) Uani 1 2 d S . . P3 P 0.0000 0.24199(8) 0.2500 0.0300(4) Uani 1 2 d S . . F1 F 0.6014(4) 0.4984(5) 1.0493(5) 0.023(8) Uani 0.334(4) 1 d PDU . 1 F2 F 0.4901(6) 0.4359(5) 1.0468(6) 0.022(3) Uani 0.334(4) 1 d PDU . 1 F3 F 0.4927(6) 0.5578(5) 1.0553(5) 0.021(2) Uani 0.334(4) 1 d PDU . 1 F4 F 0.5091(6) 0.5539(5) 0.9435(6) 0.026(3) Uani 0.334(4) 1 d PDU . 1 F5 F 0.5106(6) 0.4540(7) 0.9366(7) 0.028(3) Uani 0.334(4) 1 d PDU . 1 F6 F 0.3983(4) 0.5005(6) 0.9521(6) 0.029(9) Uani 0.334(4) 1 d PDU . 1 F1' F 0.5940(5) 0.4717(7) 1.0393(6) 0.023(8) Uani 0.166(4) 1 d PDU . 2 F2' F 0.4614(7) 0.4286(4) 1.0037(10) 0.022(3) Uani 0.166(4) 1 d PDU . 2 F3' F 0.5020(8) 0.5162(8) 1.0822(5) 0.021(2) Uani 0.166(4) 1 d PDU . 2 F4' F 0.5334(9) 0.5640(7) 0.9696(14) 0.026(3) Uani 0.166(4) 1 d PDU . 2 F5' F 0.4854(9) 0.4589(11) 0.9234(8) 0.029(3) Uani 0.166(4) 1 d PDU . 2 F6' F 0.4055(6) 0.5287(6) 0.9591(7) 0.028(9) Uani 0.166(4) 1 d PDU . 2 F7 F 0.4359(2) 0.16424(16) 0.19777(18) 0.0595(10) Uani 1 1 d . . . F8 F 0.43674(19) 0.05281(15) 0.19903(15) 0.0468(8) Uani 1 1 d . . . F9 F 0.54751(15) 0.10894(12) 0.19355(13) 0.0296(5) Uani 1 1 d . . . F10 F 0.0000 0.32112(19) 0.2500 0.0765(18) Uani 1 2 d S . . F11 F 0.08896(17) 0.24256(14) 0.24161(18) 0.0437(7) Uani 1 1 d . . . F12 F 0.0000 0.16233(17) 0.2500 0.0376(9) Uani 1 2 d S . . F13 F -0.05135(19) 0.24054(17) 0.15806(17) 0.0559(8) 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 0.0211(3) 0.0148(3) 0.0213(3) 0.0006(2) 0.0085(2) 0.0042(2) Br1 0.0297(3) 0.0511(4) 0.0291(3) 0.000 0.0105(3) 0.000 N1 0.0225(17) 0.0237(17) 0.0231(17) -0.0040(13) 0.0128(14) 0.0007(13) N2 0.0197(16) 0.0230(17) 0.0205(16) -0.0011(13) 0.0094(14) 0.0019(13) N3 0.0243(17) 0.0213(17) 0.0243(17) -0.0013(14) 0.0084(14) -0.0021(14) N4 0.0205(16) 0.0195(16) 0.0229(17) -0.0073(13) 0.0069(14) -0.0058(13) N5 0.0239(17) 0.0209(17) 0.0154(15) -0.0012(12) 0.0083(13) 0.0030(13) N6 0.0273(17) 0.0193(17) 0.0190(16) -0.0008(13) 0.0124(14) 0.0008(13) C1 0.023(2) 0.0196(19) 0.025(2) -0.0046(16) 0.0093(17) 0.0066(15) C2 0.029(2) 0.0162(19) 0.030(2) -0.0026(16) 0.0104(18) 0.0077(16) C3 0.035(2) 0.0139(19) 0.043(3) 0.0013(17) 0.019(2) 0.0062(17) C4 0.037(2) 0.025(2) 0.029(2) 0.0089(17) 0.0141(19) 0.0171(18) C5 0.025(2) 0.028(2) 0.026(2) -0.0007(17) 0.0084(18) 0.0092(17) C6 0.031(2) 0.024(2) 0.031(2) -0.0094(17) 0.0180(19) 0.0005(17) C7 0.022(2) 0.031(2) 0.021(2) -0.0017(17) 0.0065(16) 0.0025(17) C8 0.025(2) 0.028(2) 0.023(2) 0.0037(16) 0.0098(17) 0.0039(17) C9 0.0216(19) 0.023(2) 0.0207(19) -0.0015(15) 0.0112(16) 0.0017(15) C10 0.022(2) 0.023(2) 0.023(2) -0.0032(16) 0.0076(16) -0.0012(16) C11 0.0231(19) 0.0187(19) 0.021(2) -0.0043(15) 0.0079(16) -0.0036(15) C12 0.023(2) 0.019(2) 0.028(2) -0.0036(16) 0.0077(17) -0.0046(16) C13 0.034(2) 0.022(2) 0.034(2) 0.0031(18) 0.010(2) -0.0015(18) C14 0.029(2) 0.018(2) 0.051(3) 0.0045(19) 0.006(2) 0.0024(17) C15 0.023(2) 0.019(2) 0.052(3) -0.0079(19) 0.012(2) -0.0022(17) C16 0.022(2) 0.021(2) 0.038(2) -0.0092(18) 0.0126(18) -0.0037(16) C17 0.0218(19) 0.0149(18) 0.030(2) -0.0066(16) 0.0076(17) -0.0079(15) C18 0.0173(18) 0.0213(19) 0.0212(19) -0.0029(15) 0.0055(16) -0.0047(15) C19 0.0213(19) 0.024(2) 0.0179(19) -0.0003(16) 0.0038(16) -0.0003(16) C20 0.028(2) 0.026(2) 0.019(2) -0.0007(16) 0.0039(17) 0.0076(17) C21 0.034(2) 0.022(2) 0.018(2) 0.0024(15) 0.0070(17) 0.0063(17) C22 0.026(2) 0.020(2) 0.024(2) 0.0005(15) 0.0121(17) 0.0052(16) C23 0.027(2) 0.023(2) 0.030(2) -0.0026(17) 0.0167(18) -0.0047(17) C24 0.0202(19) 0.0178(19) 0.027(2) 0.0013(15) 0.0120(16) 0.0026(15) C25 0.0205(19) 0.021(2) 0.033(2) -0.0005(16) 0.0124(17) 0.0000(16) C26 0.0204(19) 0.021(2) 0.031(2) -0.0002(17) 0.0084(17) 0.0035(16) C27 0.022(2) 0.0207(19) 0.024(2) 0.0038(16) 0.0087(17) 0.0086(16) C28 0.0180(19) 0.0182(19) 0.026(2) 0.0006(15) 0.0096(16) 0.0041(15) P1 0.0201(7) 0.0277(8) 0.0173(7) 0.0025(6) 0.0088(6) 0.0069(6) P2 0.0197(7) 0.0246(7) 0.0182(7) 0.000 0.0086(6) 0.000 P3 0.0290(8) 0.0216(8) 0.0473(10) 0.000 0.0238(7) 0.000 F1 0.022(8) 0.024(8) 0.023(8) 0.0001(8) 0.009(3) 0.0007(8) F2 0.022(3) 0.022(3) 0.021(3) 0.0001(8) 0.0092(14) 0.0011(8) F3 0.021(2) 0.021(2) 0.021(2) -0.0001(8) 0.0093(11) 0.0011(8) F4 0.026(3) 0.026(3) 0.025(3) 0.0003(8) 0.0110(15) 0.0010(8) F5 0.028(3) 0.029(3) 0.028(3) -0.0006(8) 0.0127(13) 0.0010(8) F6 0.028(9) 0.029(9) 0.029(9) 0.0002(8) 0.011(4) 0.0006(8) F1' 0.022(8) 0.023(8) 0.023(8) 0.0001(8) 0.009(3) 0.0008(8) F2' 0.022(3) 0.022(3) 0.022(3) -0.0003(8) 0.0092(14) 0.0005(8) F3' 0.021(2) 0.021(2) 0.021(2) 0.0000(8) 0.0092(11) 0.0004(8) F4' 0.026(3) 0.026(3) 0.026(3) 0.0000(8) 0.0110(15) 0.0006(8) F5' 0.029(3) 0.029(3) 0.028(3) -0.0005(8) 0.0122(13) 0.0007(8) F6' 0.028(9) 0.029(9) 0.029(9) 0.0001(8) 0.012(4) 0.0007(8) F7 0.077(2) 0.067(2) 0.0537(19) 0.0374(16) 0.0464(17) 0.0507(18) F8 0.0511(17) 0.0645(19) 0.0246(13) -0.0135(12) 0.0155(12) -0.0333(15) F9 0.0276(12) 0.0417(14) 0.0249(12) -0.0021(10) 0.0161(10) -0.0002(10) F10 0.072(3) 0.019(2) 0.182(6) 0.000 0.096(4) 0.000 F11 0.0336(15) 0.0415(16) 0.069(2) 0.0035(14) 0.0345(14) 0.0082(12) F12 0.046(2) 0.0232(18) 0.038(2) 0.000 0.0115(17) 0.000 F13 0.0482(18) 0.076(2) 0.0443(17) 0.0312(16) 0.0199(14) 0.0221(16) _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 C3 2.031(4) . ? Fe1 C2 2.033(4) . ? Fe1 C27 2.039(4) . ? Fe1 C28 2.039(4) . ? Fe1 C26 2.039(4) . ? Fe1 C24 2.041(4) . ? Fe1 C1 2.042(4) . ? Fe1 C25 2.046(4) . ? Fe1 C4 2.049(4) . ? Fe1 C5 2.050(4) . ? N1 C9 1.320(5) . ? N1 C7 1.370(5) . ? N1 C6 1.475(5) . ? N2 C9 1.328(5) . ? N2 C8 1.373(5) . ? N2 C10 1.476(5) . ? N3 C11 1.304(5) . ? N3 C12 1.357(5) . ? N4 C18 1.303(5) . ? N4 C17 1.362(5) . ? N5 C22 1.320(5) . ? N5 C20 1.373(5) . ? N5 C19 1.477(5) . ? N6 C22 1.322(5) . ? N6 C21 1.372(5) . ? N6 C23 1.464(5) . ? C1 C2 1.425(6) . ? C1 C5 1.426(6) . ? C1 C6 1.484(6) . ? C2 C3 1.415(6) . ? C2 H2 1.0000 . ? C3 C4 1.416(6) . ? C3 H3 1.0000 . ? C4 C5 1.422(6) . ? C4 H4 1.0000 . ? C5 H5 1.0000 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.335(6) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C10 C11 1.514(5) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C18 1.427(5) . ? C12 C17 1.409(6) . ? C12 C13 1.412(6) . ? C13 C14 1.364(6) . ? C13 H13 0.9500 . ? C14 C15 1.399(7) . ? C14 H14 0.9500 . ? C15 C16 1.370(6) . ? C15 H15 0.9500 . ? C16 C17 1.410(6) . ? C16 H16 0.9500 . ? C18 C19 1.505(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.341(6) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.491(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C28 1.419(5) . ? C24 C25 1.423(5) . ? C25 C26 1.415(6) . ? C25 H25 1.0000 . ? C26 C27 1.411(6) . ? C26 H26 1.0000 . ? C27 C28 1.424(6) . ? C27 H27 1.0000 . ? C28 H28 1.0000 . ? P1 F1' 1.569(8) . ? P1 F1' 1.569(8) 5_667 ? P1 F4 1.573(7) 5_667 ? P1 F4 1.573(7) . ? P1 F3' 1.581(8) 5_667 ? P1 F3' 1.581(8) . ? P1 F6' 1.581(8) 5_667 ? P1 F6' 1.581(8) . ? P1 F5 1.584(7) . ? P1 F5 1.584(7) 5_667 ? P1 F2' 1.588(8) 5_667 ? P1 F2' 1.588(8) . ? P2 F7 1.567(3) 2_655 ? P2 F7 1.567(3) . ? P2 F9 1.592(2) 2_655 ? P2 F9 1.592(2) . ? P2 F8 1.596(3) . ? P2 F8 1.596(3) 2_655 ? P3 F10 1.584(4) . ? P3 F12 1.594(4) . ? P3 F11 1.594(2) . ? P3 F11 1.594(2) 2 ? P3 F13 1.594(3) . ? P3 F13 1.594(3) 2 ? F1 F6 0.04(2) 5_667 ? F2 F4 0.27(2) 5_667 ? F3 F5 0.30(2) 5_667 ? F4 F2 0.27(2) 5_667 ? F5 F3 0.30(2) 5_667 ? F6 F1 0.04(2) 5_667 ? F1' F6' 0.029(19) 5_667 ? F2' F4' 0.50(2) 5_667 ? F3' F5' 0.57(3) 5_667 ? F4' F2' 0.50(2) 5_667 ? F5' F3' 0.57(3) 5_667 ? F6' F1' 0.029(19) 5_667 ? 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 C3 Fe1 C2 40.76(17) . . ? C3 Fe1 C27 141.21(17) . . ? C2 Fe1 C27 111.75(16) . . ? C3 Fe1 C28 174.98(17) . . ? C2 Fe1 C28 144.16(16) . . ? C27 Fe1 C28 40.88(15) . . ? C3 Fe1 C26 110.64(17) . . ? C2 Fe1 C26 106.46(17) . . ? C27 Fe1 C26 40.49(16) . . ? C28 Fe1 C26 68.38(16) . . ? C3 Fe1 C24 134.29(17) . . ? C2 Fe1 C24 172.07(16) . . ? C27 Fe1 C24 68.54(15) . . ? C28 Fe1 C24 40.69(15) . . ? C26 Fe1 C24 68.32(16) . . ? C3 Fe1 C1 68.72(17) . . ? C2 Fe1 C1 40.92(16) . . ? C27 Fe1 C1 109.67(16) . . ? C28 Fe1 C1 115.73(16) . . ? C26 Fe1 C1 132.89(16) . . ? C24 Fe1 C1 146.96(16) . . ? C3 Fe1 C25 107.39(17) . . ? C2 Fe1 C25 131.47(16) . . ? C27 Fe1 C25 68.37(16) . . ? C28 Fe1 C25 68.52(15) . . ? C26 Fe1 C25 40.53(16) . . ? C24 Fe1 C25 40.75(15) . . ? C1 Fe1 C25 171.67(16) . . ? C3 Fe1 C4 40.62(18) . . ? C2 Fe1 C4 68.43(17) . . ? C27 Fe1 C4 177.21(17) . . ? C28 Fe1 C4 137.57(17) . . ? C26 Fe1 C4 142.30(17) . . ? C24 Fe1 C4 111.69(16) . . ? C1 Fe1 C4 68.52(17) . . ? C25 Fe1 C4 113.73(17) . . ? C3 Fe1 C5 68.48(17) . . ? C2 Fe1 C5 68.60(16) . . ? C27 Fe1 C5 136.68(17) . . ? C28 Fe1 C5 113.07(16) . . ? C26 Fe1 C5 173.69(16) . . ? C24 Fe1 C5 117.02(16) . . ? C1 Fe1 C5 40.80(16) . . ? C25 Fe1 C5 145.74(17) . . ? C4 Fe1 C5 40.60(17) . . ? C9 N1 C7 108.7(3) . . ? C9 N1 C6 125.8(3) . . ? C7 N1 C6 125.5(3) . . ? C9 N2 C8 109.0(3) . . ? C9 N2 C10 124.4(3) . . ? C8 N2 C10 126.5(3) . . ? C11 N3 C12 117.7(3) . . ? C18 N4 C17 118.1(3) . . ? C22 N5 C20 108.7(3) . . ? C22 N5 C19 126.0(3) . . ? C20 N5 C19 125.3(3) . . ? C22 N6 C21 108.2(3) . . ? C22 N6 C23 124.9(3) . . ? C21 N6 C23 126.5(3) . . ? C2 C1 C5 107.6(4) . . ? C2 C1 C6 125.2(4) . . ? C5 C1 C6 127.0(4) . . ? C2 C1 Fe1 69.2(2) . . ? C5 C1 Fe1 69.9(2) . . ? C6 C1 Fe1 130.0(3) . . ? C3 C2 C1 108.1(4) . . ? C3 C2 Fe1 69.5(2) . . ? C1 C2 Fe1 69.9(2) . . ? C3 C2 H2 126.0 . . ? C1 C2 H2 126.0 . . ? Fe1 C2 H2 126.0 . . ? C2 C3 C4 108.3(4) . . ? C2 C3 Fe1 69.7(2) . . ? C4 C3 Fe1 70.4(2) . . ? C2 C3 H3 125.8 . . ? C4 C3 H3 125.8 . . ? Fe1 C3 H3 125.8 . . ? C3 C4 C5 108.0(4) . . ? C3 C4 Fe1 69.0(2) . . ? C5 C4 Fe1 69.7(2) . . ? C3 C4 H4 126.0 . . ? C5 C4 H4 126.0 . . ? Fe1 C4 H4 126.0 . . ? C4 C5 C1 108.0(4) . . ? C4 C5 Fe1 69.7(2) . . ? C1 C5 Fe1 69.3(2) . . ? C4 C5 H5 126.0 . . ? C1 C5 H5 126.0 . . ? Fe1 C5 H5 126.0 . . ? N1 C6 C1 114.5(3) . . ? N1 C6 H6A 108.6 . . ? C1 C6 H6A 108.6 . . ? N1 C6 H6B 108.6 . . ? C1 C6 H6B 108.6 . . ? H6A C6 H6B 107.6 . . ? C8 C7 N1 107.7(3) . . ? C8 C7 H7 126.1 . . ? N1 C7 H7 126.1 . . ? C7 C8 N2 106.5(3) . . ? C7 C8 H8 126.7 . . ? N2 C8 H8 126.7 . . ? N1 C9 N2 108.1(3) . . ? N1 C9 H9 126.0 . . ? N2 C9 H9 126.0 . . ? N2 C10 C11 109.8(3) . . ? N2 C10 H10A 109.7 . . ? C11 C10 H10A 109.7 . . ? N2 C10 H10B 109.7 . . ? C11 C10 H10B 109.7 . . ? H10A C10 H10B 108.2 . . ? N3 C11 C18 121.6(4) . . ? N3 C11 C10 114.8(3) . . ? C18 C11 C10 123.5(3) . . ? N3 C12 C17 121.0(4) . . ? N3 C12 C13 119.6(4) . . ? C17 C12 C13 119.4(4) . . ? C14 C13 C12 119.4(4) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C13 C14 C15 121.2(4) . . ? C13 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? C16 C15 C14 120.7(4) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C15 C16 C17 119.2(4) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? N4 C17 C12 120.2(4) . . ? N4 C17 C16 119.8(4) . . ? C12 C17 C16 120.0(4) . . ? N4 C18 C11 121.4(4) . . ? N4 C18 C19 115.2(3) . . ? C11 C18 C19 123.4(3) . . ? N5 C19 C18 109.8(3) . . ? N5 C19 H19A 109.7 . . ? C18 C19 H19A 109.7 . . ? N5 C19 H19B 109.7 . . ? C18 C19 H19B 109.7 . . ? H19A C19 H19B 108.2 . . ? C21 C20 N5 106.7(4) . . ? C21 C20 H20 126.6 . . ? N5 C20 H20 126.6 . . ? C20 C21 N6 107.5(4) . . ? C20 C21 H21 126.2 . . ? N6 C21 H21 126.2 . . ? N5 C22 N6 108.9(3) . . ? N5 C22 H22 125.6 . . ? N6 C22 H22 125.6 . . ? N6 C23 C24 112.3(3) . . ? N6 C23 H23A 109.1 . . ? C24 C23 H23A 109.1 . . ? N6 C23 H23B 109.1 . . ? C24 C23 H23B 109.1 . . ? H23A C23 H23B 107.9 . . ? C28 C24 C25 108.0(3) . . ? C28 C24 C23 127.5(3) . . ? C25 C24 C23 124.2(3) . . ? C28 C24 Fe1 69.6(2) . . ? C25 C24 Fe1 69.8(2) . . ? C23 C24 Fe1 130.7(3) . . ? C26 C25 C24 107.7(3) . . ? C26 C25 Fe1 69.5(2) . . ? C24 C25 Fe1 69.4(2) . . ? C26 C25 H25 126.2 . . ? C24 C25 H25 126.2 . . ? Fe1 C25 H25 126.2 . . ? C27 C26 C25 108.6(4) . . ? C27 C26 Fe1 69.7(2) . . ? C25 C26 Fe1 70.0(2) . . ? C27 C26 H26 125.7 . . ? C25 C26 H26 125.7 . . ? Fe1 C26 H26 125.7 . . ? C26 C27 C28 107.9(4) . . ? C26 C27 Fe1 69.8(2) . . ? C28 C27 Fe1 69.6(2) . . ? C26 C27 H27 126.1 . . ? C28 C27 H27 126.1 . . ? Fe1 C27 H27 126.1 . . ? C24 C28 C27 107.8(3) . . ? C24 C28 Fe1 69.7(2) . . ? C27 C28 Fe1 69.5(2) . . ? C24 C28 H28 126.1 . . ? C27 C28 H28 126.1 . . ? Fe1 C28 H28 126.1 . . ? F1' P1 F1' 180.000(3) . 5_667 ? F1' P1 F4 78.5(6) . 5_667 ? F1' P1 F4 101.5(6) 5_667 5_667 ? F1' P1 F4 101.5(6) . . ? F1' P1 F4 78.5(6) 5_667 . ? F4 P1 F4 180.000(3) 5_667 . ? F1' P1 F3' 89.5(5) . 5_667 ? F1' P1 F3' 90.5(5) 5_667 5_667 ? F4 P1 F3' 124.4(7) 5_667 5_667 ? F4 P1 F3' 55.6(7) . 5_667 ? F1' P1 F3' 90.5(5) . . ? F1' P1 F3' 89.5(5) 5_667 . ? F4 P1 F3' 55.6(7) 5_667 . ? F4 P1 F3' 124.4(7) . . ? F3' P1 F3' 180.000(5) 5_667 . ? F1' P1 F6' 1.0(7) . 5_667 ? F1' P1 F6' 179.0(7) 5_667 5_667 ? F4 P1 F6' 77.7(5) 5_667 5_667 ? F4 P1 F6' 102.3(6) . 5_667 ? F3' P1 F6' 90.4(5) 5_667 5_667 ? F3' P1 F6' 89.6(5) . 5_667 ? F1' P1 F6' 179.0(7) . . ? F1' P1 F6' 1.0(7) 5_667 . ? F4 P1 F6' 102.3(6) 5_667 . ? F4 P1 F6' 77.7(5) . . ? F3' P1 F6' 89.6(5) 5_667 . ? F3' P1 F6' 90.4(5) . . ? F6' P1 F6' 180.000(4) 5_667 . ? F1' P1 F5 74.5(6) . . ? F1' P1 F5 105.5(6) 5_667 . ? F4 P1 F5 101.2(7) 5_667 . ? F4 P1 F5 78.8(7) . . ? F3' P1 F5 24.9(7) 5_667 . ? F3' P1 F5 155.1(7) . . ? F6' P1 F5 75.2(6) 5_667 . ? F6' P1 F5 104.8(6) . . ? F1' P1 F5 105.5(6) . 5_667 ? F1' P1 F5 74.5(6) 5_667 5_667 ? F4 P1 F5 78.8(7) 5_667 5_667 ? F4 P1 F5 101.2(7) . 5_667 ? F3' P1 F5 155.1(7) 5_667 5_667 ? F3' P1 F5 24.9(7) . 5_667 ? F6' P1 F5 104.8(6) 5_667 5_667 ? F6' P1 F5 75.2(6) . 5_667 ? F5 P1 F5 180.000(4) . 5_667 ? F1' P1 F2' 89.1(5) . 5_667 ? F1' P1 F2' 90.9(5) 5_667 5_667 ? F4 P1 F2' 143.8(7) 5_667 5_667 ? F4 P1 F2' 36.2(7) . 5_667 ? F3' P1 F2' 88.9(8) 5_667 5_667 ? F3' P1 F2' 91.1(8) . 5_667 ? F6' P1 F2' 89.4(5) 5_667 5_667 ? F6' P1 F2' 90.6(5) . 5_667 ? F5 P1 F2' 108.0(8) . 5_667 ? F5 P1 F2' 72.0(8) 5_667 5_667 ? F1' P1 F2' 90.9(5) . . ? F1' P1 F2' 89.1(5) 5_667 . ? F4 P1 F2' 36.2(7) 5_667 . ? F4 P1 F2' 143.8(7) . . ? F3' P1 F2' 91.1(8) 5_667 . ? F3' P1 F2' 88.9(8) . . ? F6' P1 F2' 90.6(5) 5_667 . ? F6' P1 F2' 89.4(5) . . ? F5 P1 F2' 72.0(8) . . ? F5 P1 F2' 108.0(8) 5_667 . ? F2' P1 F2' 180.000(2) 5_667 . ? F7 P2 F7 92.5(3) 2_655 . ? F7 P2 F9 90.16(14) 2_655 2_655 ? F7 P2 F9 90.97(14) . 2_655 ? F7 P2 F9 90.97(14) 2_655 . ? F7 P2 F9 90.16(14) . . ? F9 P2 F9 178.4(2) 2_655 . ? F7 P2 F8 177.9(2) 2_655 . ? F7 P2 F8 89.65(19) . . ? F9 P2 F8 89.47(14) 2_655 . ? F9 P2 F8 89.36(14) . . ? F7 P2 F8 89.65(19) 2_655 2_655 ? F7 P2 F8 177.9(2) . 2_655 ? F9 P2 F8 89.36(14) 2_655 2_655 ? F9 P2 F8 89.47(14) . 2_655 ? F8 P2 F8 88.2(2) . 2_655 ? F10 P3 F12 180.000(1) . . ? F10 P3 F11 89.59(11) . . ? F12 P3 F11 90.41(11) . . ? F10 P3 F11 89.59(11) . 2 ? F12 P3 F11 90.41(11) . 2 ? F11 P3 F11 179.2(2) . 2 ? F10 P3 F13 91.05(13) . . ? F12 P3 F13 88.95(13) . . ? F11 P3 F13 90.25(16) . . ? F11 P3 F13 89.77(16) 2 . ? F10 P3 F13 91.05(13) . 2 ? F12 P3 F13 88.95(13) . 2 ? F11 P3 F13 89.77(16) . 2 ? F11 P3 F13 90.25(16) 2 2 ? F13 P3 F13 177.9(3) . 2 ? F6 F1 P1 91(10) 5_667 . ? F4 F2 P1 78(3) 5_667 . ? F5 F3 P1 81(2) 5_667 . ? F2 F4 P1 93(3) 5_667 . ? F3 F5 P1 88(2) 5_667 . ? F1 F6 P1 87(10) 5_667 . ? F6' F1' P1 114(10) 5_667 . ? F4' F2' P1 82.9(16) 5_667 . ? F5' F3' P1 81.3(14) 5_667 . ? F2' F4' P1 79.1(15) 5_667 . ? F3' F5' P1 78.0(13) 5_667 . ? F1' F6' P1 65(10) 5_667 . ? 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 C3 Fe1 C1 C2 37.7(2) . . . . ? C27 Fe1 C1 C2 -100.9(3) . . . . ? C28 Fe1 C1 C2 -144.9(2) . . . . ? C26 Fe1 C1 C2 -61.2(3) . . . . ? C24 Fe1 C1 C2 178.5(3) . . . . ? C25 Fe1 C1 C2 -25.9(12) . . . . ? C4 Fe1 C1 C2 81.4(3) . . . . ? C5 Fe1 C1 C2 118.9(3) . . . . ? C3 Fe1 C1 C5 -81.3(3) . . . . ? C2 Fe1 C1 C5 -118.9(3) . . . . ? C27 Fe1 C1 C5 140.2(2) . . . . ? C28 Fe1 C1 C5 96.2(3) . . . . ? C26 Fe1 C1 C5 179.8(2) . . . . ? C24 Fe1 C1 C5 59.6(4) . . . . ? C25 Fe1 C1 C5 -144.9(10) . . . . ? C4 Fe1 C1 C5 -37.5(2) . . . . ? C3 Fe1 C1 C6 156.7(4) . . . . ? C2 Fe1 C1 C6 119.0(5) . . . . ? C27 Fe1 C1 C6 18.2(4) . . . . ? C28 Fe1 C1 C6 -25.8(4) . . . . ? C26 Fe1 C1 C6 57.8(4) . . . . ? C24 Fe1 C1 C6 -62.4(5) . . . . ? C25 Fe1 C1 C6 93.1(11) . . . . ? C4 Fe1 C1 C6 -159.5(4) . . . . ? C5 Fe1 C1 C6 -122.0(5) . . . . ? C5 C1 C2 C3 0.3(4) . . . . ? C6 C1 C2 C3 175.8(4) . . . . ? Fe1 C1 C2 C3 -59.2(3) . . . . ? C5 C1 C2 Fe1 59.5(3) . . . . ? C6 C1 C2 Fe1 -125.0(4) . . . . ? C27 Fe1 C2 C3 -145.3(3) . . . . ? C28 Fe1 C2 C3 -178.4(3) . . . . ? C26 Fe1 C2 C3 -102.7(3) . . . . ? C24 Fe1 C2 C3 -54.8(12) . . . . ? C1 Fe1 C2 C3 119.3(3) . . . . ? C25 Fe1 C2 C3 -65.5(3) . . . . ? C4 Fe1 C2 C3 37.7(3) . . . . ? C5 Fe1 C2 C3 81.4(3) . . . . ? C3 Fe1 C2 C1 -119.3(3) . . . . ? C27 Fe1 C2 C1 95.3(3) . . . . ? C28 Fe1 C2 C1 62.3(4) . . . . ? C26 Fe1 C2 C1 138.0(2) . . . . ? C24 Fe1 C2 C1 -174.2(11) . . . . ? C25 Fe1 C2 C1 175.2(2) . . . . ? C4 Fe1 C2 C1 -81.7(3) . . . . ? C5 Fe1 C2 C1 -37.9(2) . . . . ? C1 C2 C3 C4 -0.6(4) . . . . ? Fe1 C2 C3 C4 -60.0(3) . . . . ? C1 C2 C3 Fe1 59.5(3) . . . . ? C27 Fe1 C3 C2 57.5(4) . . . . ? C28 Fe1 C3 C2 169.3(18) . . . . ? C26 Fe1 C3 C2 91.5(3) . . . . ? C24 Fe1 C3 C2 170.9(2) . . . . ? C1 Fe1 C3 C2 -37.8(2) . . . . ? C25 Fe1 C3 C2 134.4(2) . . . . ? C4 Fe1 C3 C2 -119.2(4) . . . . ? C5 Fe1 C3 C2 -81.8(3) . . . . ? C2 Fe1 C3 C4 119.2(4) . . . . ? C27 Fe1 C3 C4 176.7(3) . . . . ? C28 Fe1 C3 C4 -71(2) . . . . ? C26 Fe1 C3 C4 -149.3(3) . . . . ? C24 Fe1 C3 C4 -69.9(3) . . . . ? C1 Fe1 C3 C4 81.4(3) . . . . ? C25 Fe1 C3 C4 -106.4(3) . . . . ? C5 Fe1 C3 C4 37.4(3) . . . . ? C2 C3 C4 C5 0.6(4) . . . . ? Fe1 C3 C4 C5 -59.0(3) . . . . ? C2 C3 C4 Fe1 59.6(3) . . . . ? C2 Fe1 C4 C3 -37.8(3) . . . . ? C27 Fe1 C4 C3 -132(3) . . . . ? C28 Fe1 C4 C3 172.9(3) . . . . ? C26 Fe1 C4 C3 51.4(4) . . . . ? C24 Fe1 C4 C3 133.7(3) . . . . ? C1 Fe1 C4 C3 -81.9(3) . . . . ? C25 Fe1 C4 C3 89.4(3) . . . . ? C5 Fe1 C4 C3 -119.6(4) . . . . ? C3 Fe1 C4 C5 119.6(4) . . . . ? C2 Fe1 C4 C5 81.9(3) . . . . ? C27 Fe1 C4 C5 -12(4) . . . . ? C28 Fe1 C4 C5 -67.4(3) . . . . ? C26 Fe1 C4 C5 171.1(3) . . . . ? C24 Fe1 C4 C5 -106.7(3) . . . . ? C1 Fe1 C4 C5 37.7(2) . . . . ? C25 Fe1 C4 C5 -151.0(2) . . . . ? C3 C4 C5 C1 -0.4(4) . . . . ? Fe1 C4 C5 C1 -59.0(3) . . . . ? C3 C4 C5 Fe1 58.5(3) . . . . ? C2 C1 C5 C4 0.1(4) . . . . ? C6 C1 C5 C4 -175.3(4) . . . . ? Fe1 C1 C5 C4 59.2(3) . . . . ? C2 C1 C5 Fe1 -59.1(3) . . . . ? C6 C1 C5 Fe1 125.5(4) . . . . ? C3 Fe1 C5 C4 -37.5(3) . . . . ? C2 Fe1 C5 C4 -81.4(3) . . . . ? C27 Fe1 C5 C4 179.1(3) . . . . ? C28 Fe1 C5 C4 137.4(2) . . . . ? C26 Fe1 C5 C4 -120.6(15) . . . . ? C24 Fe1 C5 C4 92.4(3) . . . . ? C1 Fe1 C5 C4 -119.4(3) . . . . ? C25 Fe1 C5 C4 52.1(4) . . . . ? C3 Fe1 C5 C1 81.9(3) . . . . ? C2 Fe1 C5 C1 38.0(2) . . . . ? C27 Fe1 C5 C1 -61.5(3) . . . . ? C28 Fe1 C5 C1 -103.2(2) . . . . ? C26 Fe1 C5 C1 -1.2(16) . . . . ? C24 Fe1 C5 C1 -148.2(2) . . . . ? C25 Fe1 C5 C1 171.5(3) . . . . ? C4 Fe1 C5 C1 119.4(3) . . . . ? C9 N1 C6 C1 75.2(5) . . . . ? C7 N1 C6 C1 -106.0(4) . . . . ? C2 C1 C6 N1 131.4(4) . . . . ? C5 C1 C6 N1 -54.0(5) . . . . ? Fe1 C1 C6 N1 40.1(5) . . . . ? C9 N1 C7 C8 -0.7(4) . . . . ? C6 N1 C7 C8 -179.7(3) . . . . ? N1 C7 C8 N2 0.0(4) . . . . ? C9 N2 C8 C7 0.7(4) . . . . ? C10 N2 C8 C7 176.4(3) . . . . ? C7 N1 C9 N2 1.2(4) . . . . ? C6 N1 C9 N2 -179.9(3) . . . . ? C8 N2 C9 N1 -1.2(4) . . . . ? C10 N2 C9 N1 -176.9(3) . . . . ? C9 N2 C10 C11 -129.6(4) . . . . ? C8 N2 C10 C11 55.4(5) . . . . ? C12 N3 C11 C18 -1.8(5) . . . . ? C12 N3 C11 C10 178.4(3) . . . . ? N2 C10 C11 N3 -74.2(4) . . . . ? N2 C10 C11 C18 106.0(4) . . . . ? C11 N3 C12 C17 -0.4(5) . . . . ? C11 N3 C12 C13 -178.8(4) . . . . ? N3 C12 C13 C14 177.5(4) . . . . ? C17 C12 C13 C14 -0.9(6) . . . . ? C12 C13 C14 C15 -0.4(6) . . . . ? C13 C14 C15 C16 1.4(6) . . . . ? C14 C15 C16 C17 -1.0(6) . . . . ? C18 N4 C17 C12 -1.6(5) . . . . ? C18 N4 C17 C16 177.7(3) . . . . ? N3 C12 C17 N4 2.2(6) . . . . ? C13 C12 C17 N4 -179.4(4) . . . . ? N3 C12 C17 C16 -177.1(3) . . . . ? C13 C12 C17 C16 1.3(6) . . . . ? C15 C16 C17 N4 -179.7(3) . . . . ? C15 C16 C17 C12 -0.4(6) . . . . ? C17 N4 C18 C11 -0.5(5) . . . . ? C17 N4 C18 C19 -179.1(3) . . . . ? N3 C11 C18 N4 2.3(6) . . . . ? C10 C11 C18 N4 -177.8(3) . . . . ? N3 C11 C18 C19 -179.2(3) . . . . ? C10 C11 C18 C19 0.7(6) . . . . ? C22 N5 C19 C18 -26.7(5) . . . . ? C20 N5 C19 C18 155.6(3) . . . . ? N4 C18 C19 N5 85.9(4) . . . . ? C11 C18 C19 N5 -92.7(4) . . . . ? C22 N5 C20 C21 1.0(4) . . . . ? C19 N5 C20 C21 179.1(3) . . . . ? N5 C20 C21 N6 -0.5(4) . . . . ? C22 N6 C21 C20 -0.2(4) . . . . ? C23 N6 C21 C20 172.9(3) . . . . ? C20 N5 C22 N6 -1.1(4) . . . . ? C19 N5 C22 N6 -179.2(3) . . . . ? C21 N6 C22 N5 0.8(4) . . . . ? C23 N6 C22 N5 -172.4(3) . . . . ? C22 N6 C23 C24 77.8(5) . . . . ? C21 N6 C23 C24 -94.2(4) . . . . ? N6 C23 C24 C28 -33.5(5) . . . . ? N6 C23 C24 C25 152.9(4) . . . . ? N6 C23 C24 Fe1 61.0(5) . . . . ? C3 Fe1 C24 C28 -179.8(2) . . . . ? C2 Fe1 C24 C28 -131.6(11) . . . . ? C27 Fe1 C24 C28 -37.9(2) . . . . ? C26 Fe1 C24 C28 -81.6(2) . . . . ? C1 Fe1 C24 C28 55.5(4) . . . . ? C25 Fe1 C24 C28 -119.3(3) . . . . ? C4 Fe1 C24 C28 139.1(2) . . . . ? C5 Fe1 C24 C28 94.7(3) . . . . ? C3 Fe1 C24 C25 -60.5(3) . . . . ? C2 Fe1 C24 C25 -12.3(13) . . . . ? C27 Fe1 C24 C25 81.3(2) . . . . ? C28 Fe1 C24 C25 119.3(3) . . . . ? C26 Fe1 C24 C25 37.7(2) . . . . ? C1 Fe1 C24 C25 174.7(3) . . . . ? C4 Fe1 C24 C25 -101.6(3) . . . . ? C5 Fe1 C24 C25 -146.0(2) . . . . ? C3 Fe1 C24 C23 57.8(4) . . . . ? C2 Fe1 C24 C23 106.0(12) . . . . ? C27 Fe1 C24 C23 -160.4(4) . . . . ? C28 Fe1 C24 C23 -122.5(4) . . . . ? C26 Fe1 C24 C23 155.9(4) . . . . ? C1 Fe1 C24 C23 -67.0(5) . . . . ? C25 Fe1 C24 C23 118.3(4) . . . . ? C4 Fe1 C24 C23 16.6(4) . . . . ? C5 Fe1 C24 C23 -27.8(4) . . . . ? C28 C24 C25 C26 0.1(4) . . . . ? C23 C24 C25 C26 174.7(3) . . . . ? Fe1 C24 C25 C26 -59.2(3) . . . . ? C28 C24 C25 Fe1 59.3(3) . . . . ? C23 C24 C25 Fe1 -126.1(4) . . . . ? C3 Fe1 C25 C26 -101.7(3) . . . . ? C2 Fe1 C25 C26 -63.1(3) . . . . ? C27 Fe1 C25 C26 37.3(2) . . . . ? C28 Fe1 C25 C26 81.4(2) . . . . ? C24 Fe1 C25 C26 119.1(3) . . . . ? C1 Fe1 C25 C26 -40.7(12) . . . . ? C4 Fe1 C25 C26 -144.7(2) . . . . ? C5 Fe1 C25 C26 -178.8(3) . . . . ? C3 Fe1 C25 C24 139.2(2) . . . . ? C2 Fe1 C25 C24 177.8(2) . . . . ? C27 Fe1 C25 C24 -81.8(2) . . . . ? C28 Fe1 C25 C24 -37.7(2) . . . . ? C26 Fe1 C25 C24 -119.1(3) . . . . ? C1 Fe1 C25 C24 -159.8(10) . . . . ? C4 Fe1 C25 C24 96.2(3) . . . . ? C5 Fe1 C25 C24 62.1(4) . . . . ? C24 C25 C26 C27 -0.1(4) . . . . ? Fe1 C25 C26 C27 -59.2(3) . . . . ? C24 C25 C26 Fe1 59.1(3) . . . . ? C3 Fe1 C26 C27 -147.3(2) . . . . ? C2 Fe1 C26 C27 -104.4(3) . . . . ? C28 Fe1 C26 C27 38.0(2) . . . . ? C24 Fe1 C26 C27 81.9(2) . . . . ? C1 Fe1 C26 C27 -67.6(3) . . . . ? C25 Fe1 C26 C27 119.8(3) . . . . ? C4 Fe1 C26 C27 179.7(3) . . . . ? C5 Fe1 C26 C27 -66.5(16) . . . . ? C3 Fe1 C26 C25 92.9(3) . . . . ? C2 Fe1 C26 C25 135.8(2) . . . . ? C27 Fe1 C26 C25 -119.8(3) . . . . ? C28 Fe1 C26 C25 -81.8(2) . . . . ? C24 Fe1 C26 C25 -37.9(2) . . . . ? C1 Fe1 C26 C25 172.6(2) . . . . ? C4 Fe1 C26 C25 60.0(4) . . . . ? C5 Fe1 C26 C25 173.7(14) . . . . ? C25 C26 C27 C28 0.0(4) . . . . ? Fe1 C26 C27 C28 -59.4(3) . . . . ? C25 C26 C27 Fe1 59.4(3) . . . . ? C3 Fe1 C27 C26 53.8(4) . . . . ? C2 Fe1 C27 C26 90.1(3) . . . . ? C28 Fe1 C27 C26 -119.1(3) . . . . ? C24 Fe1 C27 C26 -81.3(3) . . . . ? C1 Fe1 C27 C26 134.0(2) . . . . ? C25 Fe1 C27 C26 -37.4(2) . . . . ? C4 Fe1 C27 C26 -177(45) . . . . ? C5 Fe1 C27 C26 171.5(2) . . . . ? C3 Fe1 C27 C28 172.9(3) . . . . ? C2 Fe1 C27 C28 -150.8(2) . . . . ? C26 Fe1 C27 C28 119.1(3) . . . . ? C24 Fe1 C27 C28 37.8(2) . . . . ? C1 Fe1 C27 C28 -106.9(2) . . . . ? C25 Fe1 C27 C28 81.7(2) . . . . ? C4 Fe1 C27 C28 -58(3) . . . . ? C5 Fe1 C27 C28 -69.4(3) . . . . ? C25 C24 C28 C27 -0.1(4) . . . . ? C23 C24 C28 C27 -174.5(4) . . . . ? Fe1 C24 C28 C27 59.3(3) . . . . ? C25 C24 C28 Fe1 -59.4(3) . . . . ? C23 C24 C28 Fe1 126.2(4) . . . . ? C26 C27 C28 C24 0.1(4) . . . . ? Fe1 C27 C28 C24 -59.4(3) . . . . ? C26 C27 C28 Fe1 59.5(3) . . . . ? C3 Fe1 C28 C24 2(2) . . . . ? C2 Fe1 C28 C24 169.8(3) . . . . ? C27 Fe1 C28 C24 119.1(3) . . . . ? C26 Fe1 C28 C24 81.5(2) . . . . ? C1 Fe1 C28 C24 -150.1(2) . . . . ? C25 Fe1 C28 C24 37.7(2) . . . . ? C4 Fe1 C28 C24 -64.4(3) . . . . ? C5 Fe1 C28 C24 -105.2(2) . . . . ? C3 Fe1 C28 C27 -117.3(19) . . . . ? C2 Fe1 C28 C27 50.8(4) . . . . ? C26 Fe1 C28 C27 -37.6(2) . . . . ? C24 Fe1 C28 C27 -119.1(3) . . . . ? C1 Fe1 C28 C27 90.8(2) . . . . ? C25 Fe1 C28 C27 -81.3(2) . . . . ? C4 Fe1 C28 C27 176.5(3) . . . . ? C5 Fe1 C28 C27 135.7(2) . . . . ? F1' P1 F1 F6 115(34) . . . 5_667 ? F1' P1 F1 F6 -65(34) 5_667 . . 5_667 ? F4 P1 F1 F6 174(33) 5_667 . . 5_667 ? F4 P1 F1 F6 -6(33) . . . 5_667 ? F3' P1 F1 F6 50(33) 5_667 . . 5_667 ? F3' P1 F1 F6 -130(33) . . . 5_667 ? F6' P1 F1 F6 118(34) 5_667 . . 5_667 ? F6' P1 F1 F6 -62(34) . . . 5_667 ? F5 P1 F1 F6 73(33) . . . 5_667 ? F5 P1 F1 F6 -107(33) 5_667 . . 5_667 ? F2' P1 F1 F6 -36(33) 5_667 . . 5_667 ? F2' P1 F1 F6 144(33) . . . 5_667 ? F1' P1 F2 F4 99(3) . . . 5_667 ? F1' P1 F2 F4 -81(3) 5_667 . . 5_667 ? F4 P1 F2 F4 180.00(3) . . . 5_667 ? F3' P1 F2 F4 -178(3) 5_667 . . 5_667 ? F3' P1 F2 F4 2(3) . . . 5_667 ? F6' P1 F2 F4 98(4) 5_667 . . 5_667 ? F6' P1 F2 F4 -82(4) . . . 5_667 ? F5 P1 F2 F4 172(3) . . . 5_667 ? F5 P1 F2 F4 -8(3) 5_667 . . 5_667 ? F2' P1 F2 F4 37(4) 5_667 . . 5_667 ? F2' P1 F2 F4 -143(4) . . . 5_667 ? F1' P1 F3 F5 -84(3) . . . 5_667 ? F1' P1 F3 F5 96(3) 5_667 . . 5_667 ? F4 P1 F3 F5 -6(3) 5_667 . . 5_667 ? F4 P1 F3 F5 174(3) . . . 5_667 ? F3' P1 F3 F5 161(3) 5_667 . . 5_667 ? F3' P1 F3 F5 -19(3) . . . 5_667 ? F6' P1 F3 F5 -83(3) 5_667 . . 5_667 ? F6' P1 F3 F5 97(3) . . . 5_667 ? F5 P1 F3 F5 180.00(3) . . . 5_667 ? F2' P1 F3 F5 -163(3) 5_667 . . 5_667 ? F2' P1 F3 F5 17(3) . . . 5_667 ? F1' P1 F4 F2 -101(3) . . . 5_667 ? F1' P1 F4 F2 79(3) 5_667 . . 5_667 ? F4 P1 F4 F2 7(100) 5_667 . . 5_667 ? F3' P1 F4 F2 178(4) 5_667 . . 5_667 ? F3' P1 F4 F2 -2(4) . . . 5_667 ? F6' P1 F4 F2 -100(3) 5_667 . . 5_667 ? F6' P1 F4 F2 80(3) . . . 5_667 ? F5 P1 F4 F2 -172(3) . . . 5_667 ? F5 P1 F4 F2 8(3) 5_667 . . 5_667 ? F2' P1 F4 F2 -29(3) 5_667 . . 5_667 ? F2' P1 F4 F2 151(3) . . . 5_667 ? F1' P1 F5 F3 80(3) . . . 5_667 ? F1' P1 F5 F3 -100(3) 5_667 . . 5_667 ? F4 P1 F5 F3 6(3) 5_667 . . 5_667 ? F4 P1 F5 F3 -174(3) . . . 5_667 ? F3' P1 F5 F3 -154(4) 5_667 . . 5_667 ? F3' P1 F5 F3 26(4) . . . 5_667 ? F6' P1 F5 F3 80(3) 5_667 . . 5_667 ? F6' P1 F5 F3 -100(3) . . . 5_667 ? F5 P1 F5 F3 -65(100) 5_667 . . 5_667 ? F2' P1 F5 F3 164(3) 5_667 . . 5_667 ? F2' P1 F5 F3 -16(3) . . . 5_667 ? F1' P1 F6 F1 -118(33) . . . 5_667 ? F1' P1 F6 F1 62(33) 5_667 . . 5_667 ? F4 P1 F6 F1 -174(33) 5_667 . . 5_667 ? F4 P1 F6 F1 6(33) . . . 5_667 ? F3' P1 F6 F1 -49(33) 5_667 . . 5_667 ? F3' P1 F6 F1 131(33) . . . 5_667 ? F6' P1 F6 F1 -121(33) 5_667 . . 5_667 ? F6' P1 F6 F1 59(33) . . . 5_667 ? F5 P1 F6 F1 -73(33) . . . 5_667 ? F5 P1 F6 F1 107(33) 5_667 . . 5_667 ? F2' P1 F6 F1 37(33) 5_667 . . 5_667 ? F2' P1 F6 F1 -143(33) . . . 5_667 ? F1' P1 F1' F6' 98(80) 5_667 . . 5_667 ? F4 P1 F1' F6' -34(45) 5_667 . . 5_667 ? F4 P1 F1' F6' 146(45) . . . 5_667 ? F3' P1 F1' F6' -160(45) 5_667 . . 5_667 ? F3' P1 F1' F6' 20(45) . . . 5_667 ? F6' P1 F1' F6' 180(2) . . . 5_667 ? F5 P1 F1' F6' -139(45) . . . 5_667 ? F5 P1 F1' F6' 41(45) 5_667 . . 5_667 ? F2' P1 F1' F6' 112(45) 5_667 . . 5_667 ? F2' P1 F1' F6' -68(45) . . . 5_667 ? F1' P1 F2' F4' 85(2) . . . 5_667 ? F1' P1 F2' F4' -95(2) 5_667 . . 5_667 ? F4 P1 F2' F4' 16.2(18) 5_667 . . 5_667 ? F4 P1 F2' F4' -163.8(18) . . . 5_667 ? F3' P1 F2' F4' 175(2) 5_667 . . 5_667 ? F3' P1 F2' F4' -5(2) . . . 5_667 ? F6' P1 F2' F4' 84(2) 5_667 . . 5_667 ? F6' P1 F2' F4' -96(2) . . . 5_667 ? F5 P1 F2' F4' 158(2) . . . 5_667 ? F5 P1 F2' F4' -22(2) 5_667 . . 5_667 ? F2' P1 F2' F4' -69(7) 5_667 . . 5_667 ? F1' P1 F3' F5' 90.8(17) . . . 5_667 ? F1' P1 F3' F5' -89.2(17) 5_667 . . 5_667 ? F4 P1 F3' F5' 166.5(19) 5_667 . . 5_667 ? F4 P1 F3' F5' -13.5(19) . . . 5_667 ? F3' P1 F3' F5' -21(100) 5_667 . . 5_667 ? F6' P1 F3' F5' 91.1(17) 5_667 . . 5_667 ? F6' P1 F3' F5' -88.9(17) . . . 5_667 ? F5 P1 F3' F5' 142.6(17) . . . 5_667 ? F5 P1 F3' F5' -37.4(17) 5_667 . . 5_667 ? F2' P1 F3' F5' 1.7(16) 5_667 . . 5_667 ? F2' P1 F3' F5' -178.3(16) . . . 5_667 ? F1' P1 F4' F2' -85(2) . . . 5_667 ? F1' P1 F4' F2' 95(2) 5_667 . . 5_667 ? F4 P1 F4' F2' -30(3) 5_667 . . 5_667 ? F4 P1 F4' F2' 150(3) . . . 5_667 ? F3' P1 F4' F2' -174(2) 5_667 . . 5_667 ? F3' P1 F4' F2' 6(2) . . . 5_667 ? F6' P1 F4' F2' -84(2) 5_667 . . 5_667 ? F6' P1 F4' F2' 96(2) . . . 5_667 ? F5 P1 F4' F2' -160(2) . . . 5_667 ? F5 P1 F4' F2' 20(2) 5_667 . . 5_667 ? F2' P1 F4' F2' 180.000(19) . . . 5_667 ? F1' P1 F5' F3' -90.6(17) . . . 5_667 ? F1' P1 F5' F3' 89.4(17) 5_667 . . 5_667 ? F4 P1 F5' F3' -168.5(16) 5_667 . . 5_667 ? F4 P1 F5' F3' 11.5(16) . . . 5_667 ? F3' P1 F5' F3' 180.000(14) . . . 5_667 ? F6' P1 F5' F3' -91.2(17) 5_667 . . 5_667 ? F6' P1 F5' F3' 88.8(17) . . . 5_667 ? F5 P1 F5' F3' -88(5) . . . 5_667 ? F5 P1 F5' F3' 92(5) 5_667 . . 5_667 ? F2' P1 F5' F3' -1.8(17) 5_667 . . 5_667 ? F2' P1 F5' F3' 178.2(17) . . . 5_667 ? F1' P1 F6' F1' 180(2) . . . 5_667 ? F4 P1 F6' F1' 34(45) 5_667 . . 5_667 ? F4 P1 F6' F1' -146(45) . . . 5_667 ? F3' P1 F6' F1' 160(45) 5_667 . . 5_667 ? F3' P1 F6' F1' -20(45) . . . 5_667 ? F6' P1 F6' F1' -98(100) 5_667 . . 5_667 ? F5 P1 F6' F1' 140(45) . . . 5_667 ? F5 P1 F6' F1' -40(45) 5_667 . . 5_667 ? F2' P1 F6' F1' -112(45) 5_667 . . 5_667 ? F2' P1 F6' F1' 68(45) . . . 5_667 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.943 _refine_diff_density_min -1.549 _refine_diff_density_rms 0.092