# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_a _database_code_depnum_ccdc_archive 'CCDC 937175' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H65 F6 Fe2 N O0.50 P5' _chemical_formula_weight 1260.74 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 12.049(8) _cell_length_b 12.430(7) _cell_length_c 23.884(18) _cell_angle_alpha 75.14(3) _cell_angle_beta 77.48(3) _cell_angle_gamma 66.54(3) _cell_volume 3145(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6630 _cell_measurement_theta_min 3.0366 _cell_measurement_theta_max 27.4797 _exptl_crystal_description Block _exptl_crystal_colour dark-brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.331 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1306 _exptl_absorpt_coefficient_mu 0.647 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.5167 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Saturn70 _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18545 _diffrn_reflns_av_R_equivalents 0.0410 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 25.50 _reflns_number_total 13722 _reflns_number_gt 9554 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_cell_refinement 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_data_reduction 'CrystalClear (Rigaku/MSC Inc., 2005)' _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. Simu, DELU and dfix instructions were applied to the disordered region to obtain a better structural model. The large solvent accessible voids in the structure arise from the loss of solvent molecules. No SQUEEZE has been used. ; _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^)+(0.0289P)^2^+10.2483P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.11(4) _refine_ls_number_reflns 13722 _refine_ls_number_parameters 1402 _refine_ls_number_restraints 531 _refine_ls_R_factor_all 0.1068 _refine_ls_R_factor_gt 0.0782 _refine_ls_wR_factor_ref 0.1746 _refine_ls_wR_factor_gt 0.1548 _refine_ls_goodness_of_fit_ref 0.982 _refine_ls_restrained_S_all 1.015 _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 0.68367(17) 0.39403(18) 0.36741(8) 0.0533(6) Uani 1 1 d . . . Fe2 Fe 0.5042(2) 0.4338(2) 0.57299(9) 0.0623(7) Uani 1 1 d . . . Fe3 Fe -0.04955(15) 0.22076(17) 1.02036(8) 0.0453(5) Uani 1 1 d . . . Fe4 Fe 0.13157(17) 0.18039(18) 0.81504(8) 0.0500(5) Uani 1 1 d . . . P1 P 0.8388(4) 0.2395(4) 0.39870(18) 0.0540(11) Uani 1 1 d . . . P2 P 0.8091(4) 0.4922(4) 0.34657(19) 0.0552(11) Uani 1 1 d . . . P3 P 0.5986(5) 0.5396(5) 0.5895(2) 0.0690(14) Uani 1 1 d D . . P4 P 0.3545(5) 0.6057(5) 0.5520(2) 0.0689(13) Uani 1 1 d . . . P5 P -0.2062(4) 0.3772(4) 0.98902(17) 0.0477(10) Uani 1 1 d . . . P6 P -0.1749(4) 0.1246(4) 1.04047(19) 0.0493(10) Uani 1 1 d . . . P7 P 0.0368(4) 0.0768(4) 0.79791(19) 0.0561(11) Uani 1 1 d D . . P8 P 0.2823(4) 0.0108(4) 0.8370(2) 0.0597(12) Uani 1 1 d . . . P9 P 0.3239(6) 1.1390(6) 0.4512(3) 0.0911(18) Uani 1 1 d . . . P10 P 1.3110(4) -0.5216(5) 0.9347(3) 0.0744(15) Uani 1 1 d . . . F1 F 0.3165(15) 1.0370(14) 0.4298(8) 0.171(5) Uani 1 1 d U . . F2 F 0.3409(13) 1.2480(12) 0.4655(6) 0.157(4) Uani 1 1 d U . . F3 F 0.2544(15) 1.2351(17) 0.4011(6) 0.158(5) Uani 1 1 d U . . F4 F 0.3968(15) 1.0105(14) 0.4815(7) 0.176(5) Uani 1 1 d U . . F5 F 0.4434(15) 1.1336(17) 0.4101(8) 0.188(6) Uani 1 1 d U . . F6 F 0.1970(15) 1.1273(18) 0.4794(8) 0.178(6) Uani 1 1 d U . . F7 F 1.3258(14) -0.5798(14) 0.8844(6) 0.174(4) Uani 1 1 d U . . F8 F 1.4354(12) -0.5351(15) 0.8999(7) 0.149(4) Uani 1 1 d U . . F9 F 1.2476(11) -0.4287(13) 0.8802(6) 0.161(4) Uani 1 1 d U . . F10 F 1.1802(13) -0.5215(16) 0.9603(7) 0.159(5) Uani 1 1 d U . . F11 F 1.3021(15) -0.4644(16) 0.9878(6) 0.179(6) Uani 1 1 d U . . F12 F 1.3821(18) -0.6417(16) 0.9723(9) 0.219(8) Uani 1 1 d U . . O1 O 0.2358(9) 0.6055(10) 1.2095(5) 0.118(4) Uani 1 1 d D . . N1 N 0.5798(12) 0.4394(13) 0.4947(5) 0.057(4) Uani 1 1 d . . . N2 N 0.0479(12) 0.1755(11) 0.8995(7) 0.058(4) Uani 1 1 d . . . C1 C 0.6299(14) 0.4208(15) 0.4444(7) 0.053(4) Uani 1 1 d . . . C2 C 0.6042(16) 0.4893(18) 0.2897(7) 0.063(5) Uani 1 1 d . . . H2A H 0.6185 0.5542 0.2641 0.075 Uiso 1 1 calc R . . C3 C 0.6700(17) 0.3702(19) 0.2866(7) 0.067(5) Uani 1 1 d . . . H3A H 0.7373 0.3397 0.2598 0.081 Uiso 1 1 calc R . . C4 C 0.6123(19) 0.304(2) 0.3335(8) 0.081(6) Uani 1 1 d . . . H4A H 0.6364 0.2211 0.3423 0.097 Uiso 1 1 calc R . . C5 C 0.5156(16) 0.3818(17) 0.3636(8) 0.062(5) Uani 1 1 d . . . H5A H 0.4630 0.3608 0.3953 0.074 Uiso 1 1 calc R . . C6 C 0.5108(17) 0.496(2) 0.3385(9) 0.079(6) Uani 1 1 d . . . H6A H 0.4563 0.5654 0.3512 0.095 Uiso 1 1 calc R . . C7 C 0.9467(17) 0.4010(19) 0.3836(9) 0.077(6) Uani 1 1 d . . . H7A H 1.0147 0.3666 0.3553 0.092 Uiso 1 1 calc R . . H7B H 0.9684 0.4514 0.4009 0.092 Uiso 1 1 calc R . . C8 C 0.9226(17) 0.3040(17) 0.4299(7) 0.068(5) Uani 1 1 d . . . H8A H 0.8738 0.3357 0.4641 0.082 Uiso 1 1 calc R . . H8B H 0.9988 0.2429 0.4413 0.082 Uiso 1 1 calc R . . C9 C 0.8666(16) 0.5247(17) 0.2699(7) 0.060(5) Uani 1 1 d . . . C10 C 0.9492(17) 0.4218(18) 0.2412(7) 0.071(5) Uani 1 1 d . . . H10A H 0.9671 0.3441 0.2622 0.085 Uiso 1 1 calc R . . C11 C 0.999(2) 0.442(2) 0.1838(8) 0.087(6) Uani 1 1 d U . . H11A H 1.0602 0.3798 0.1679 0.104 Uiso 1 1 calc R . . C12 C 0.956(2) 0.557(2) 0.1491(7) 0.095(7) Uani 1 1 d . . . H12A H 0.9829 0.5694 0.1093 0.114 Uiso 1 1 calc R . . C13 C 0.880(2) 0.6432(19) 0.1728(7) 0.088(6) Uani 1 1 d . . . H13A H 0.8551 0.7184 0.1490 0.106 Uiso 1 1 calc R . . C14 C 0.827(2) 0.6343(19) 0.2359(9) 0.078(5) Uani 1 1 d . . . H14A H 0.7708 0.7004 0.2508 0.094 Uiso 1 1 calc R . . C15 C 0.753(2) 0.6433(15) 0.3643(8) 0.069(4) Uani 1 1 d U . . C16 C 0.835(2) 0.6979(19) 0.3614(10) 0.090(6) Uani 1 1 d U . . H16A H 0.9168 0.6574 0.3485 0.108 Uiso 1 1 calc R . . C17 C 0.807(2) 0.8066(18) 0.3760(9) 0.094(6) Uani 1 1 d U . . H17A H 0.8672 0.8351 0.3760 0.112 Uiso 1 1 calc R . . C18 C 0.691(2) 0.869(2) 0.3898(9) 0.095(5) Uani 1 1 d U . . H18A H 0.6684 0.9430 0.3999 0.113 Uiso 1 1 calc R . . C19 C 0.597(2) 0.819(2) 0.3892(11) 0.116(8) Uani 1 1 d U . . H19A H 0.5144 0.8642 0.3961 0.139 Uiso 1 1 calc R . . C20 C 0.638(2) 0.699(2) 0.3775(8) 0.083(5) Uani 1 1 d U . . H20A H 0.5824 0.6633 0.3795 0.100 Uiso 1 1 calc R . . C21 C 0.9518(15) 0.1494(16) 0.3483(7) 0.057(4) Uani 1 1 d U . . C22 C 0.9156(18) 0.108(2) 0.3083(8) 0.081(5) Uani 1 1 d U . . H22A H 0.8326 0.1267 0.3089 0.097 Uiso 1 1 calc R . . C23 C 0.996(2) 0.041(2) 0.2677(10) 0.107(8) Uani 1 1 d U . . H23A H 0.9719 -0.0008 0.2486 0.128 Uiso 1 1 calc R . . C24 C 1.112(2) 0.039(2) 0.2573(10) 0.093(6) Uani 1 1 d U . . H24A H 1.1635 0.0106 0.2249 0.111 Uiso 1 1 calc R . . C25 C 1.1567(19) 0.0794(19) 0.2945(11) 0.095(6) Uani 1 1 d U . . H25A H 1.2387 0.0690 0.2906 0.114 Uiso 1 1 calc R . . C26 C 1.0717(15) 0.1358(16) 0.3374(9) 0.074(5) Uani 1 1 d U . . H26A H 1.0993 0.1669 0.3608 0.089 Uiso 1 1 calc R . . C27 C 0.8165(15) 0.1198(16) 0.4542(7) 0.056(4) Uani 1 1 d . . . C28 C 0.9125(19) 0.030(2) 0.4815(10) 0.096(7) Uani 1 1 d . . . H28A H 0.9872 0.0400 0.4731 0.115 Uiso 1 1 calc R . . C29 C 0.908(2) -0.072(2) 0.5193(11) 0.102(7) Uani 1 1 d U . . H29A H 0.9779 -0.1309 0.5337 0.122 Uiso 1 1 calc R . . C30 C 0.797(2) -0.0820(19) 0.5348(9) 0.081(6) Uani 1 1 d . . . H30A H 0.7902 -0.1494 0.5611 0.097 Uiso 1 1 calc R . . C31 C 0.696(2) 0.003(2) 0.5133(9) 0.088(7) Uani 1 1 d . . . H31A H 0.6206 -0.0062 0.5251 0.106 Uiso 1 1 calc R . . C32 C 0.7051(18) 0.1064(17) 0.4723(8) 0.069(5) Uani 1 1 d . . . H32A H 0.6356 0.1650 0.4577 0.083 Uiso 1 1 calc R . . C33 C 0.552(2) 0.309(2) 0.6470(10) 0.091(7) Uani 1 1 d U . . H33A H 0.5978 0.3115 0.6730 0.109 Uiso 1 1 calc R . . C34 C 0.425(2) 0.359(2) 0.6483(10) 0.091(6) Uani 1 1 d U . . H34A H 0.3708 0.4047 0.6750 0.109 Uiso 1 1 calc R . . C35 C 0.3913(19) 0.3300(17) 0.6046(9) 0.075(6) Uani 1 1 d . . . H35A H 0.3120 0.3486 0.5978 0.091 Uiso 1 1 calc R . . C36 C 0.491(2) 0.2716(19) 0.5740(9) 0.080(6) Uani 1 1 d U . . H36A H 0.4932 0.2444 0.5408 0.096 Uiso 1 1 calc R . . C37 C 0.5949(19) 0.2553(18) 0.5973(8) 0.075(5) Uani 1 1 d U . . H37A H 0.6758 0.2166 0.5830 0.090 Uiso 1 1 calc R . . C38 C 0.3929(14) 0.736(2) 0.5569(12) 0.128(8) Uani 1 1 d DU . . H38A H 0.3631 0.8025 0.5256 0.153 Uiso 1 1 calc R . . H38B H 0.3561 0.7611 0.5940 0.153 Uiso 1 1 calc R . . C39 C 0.5283(13) 0.6926(9) 0.5520(7) 0.080(5) Uani 1 1 d DU . . H39A H 0.5558 0.6896 0.5105 0.096 Uiso 1 1 calc R . . C40 C 0.5689(12) 0.7827(10) 0.5623(6) 0.081(4) Uani 1 1 d DU . . H40A H 0.5427 0.8542 0.5335 0.121 Uiso 1 1 calc R . . H40B H 0.6563 0.7519 0.5597 0.121 Uiso 1 1 calc R . . H40C H 0.5340 0.8003 0.6006 0.121 Uiso 1 1 calc R . . C41 C 0.5857(15) 0.5602(15) 0.6650(5) 0.098(7) Uani 1 1 d G . . C42 C 0.4813(13) 0.5616(16) 0.7039(6) 0.110(8) Uani 1 1 d G . . H42A H 0.4186 0.5499 0.6924 0.132 Uiso 1 1 calc R . . C43 C 0.4705(14) 0.5805(17) 0.7601(6) 0.135(11) Uani 1 1 d G . . H43A H 0.4006 0.5815 0.7861 0.162 Uiso 1 1 calc R . . C44 C 0.5641(18) 0.5980(18) 0.7773(5) 0.149(11) Uani 1 1 d G . . H44A H 0.5569 0.6106 0.8149 0.179 Uiso 1 1 calc R . . C45 C 0.6686(15) 0.5966(18) 0.7384(7) 0.144(9) Uani 1 1 d GU . . H45A H 0.7313 0.6083 0.7499 0.173 Uiso 1 1 calc R . . C46 C 0.6794(13) 0.5777(16) 0.6822(6) 0.112(7) Uani 1 1 d GU . . H46A H 0.7493 0.5767 0.6562 0.134 Uiso 1 1 calc R . . C47 C 0.7610(11) 0.4968(14) 0.5665(5) 0.085(5) Uani 1 1 d GU . . C48 C 0.8387(15) 0.3876(13) 0.5934(5) 0.108(6) Uani 1 1 d GU . . H48A H 0.8068 0.3383 0.6227 0.130 Uiso 1 1 calc R . . C49 C 0.9639(14) 0.3522(12) 0.5765(7) 0.121(7) Uani 1 1 d GU . . H49A H 1.0158 0.2791 0.5944 0.145 Uiso 1 1 calc R . . C50 C 1.0115(10) 0.4260(15) 0.5326(7) 0.122(7) Uani 1 1 d GU . . H50A H 1.0953 0.4023 0.5213 0.147 Uiso 1 1 calc R . . C51 C 0.9339(14) 0.5352(14) 0.5058(5) 0.101(5) Uani 1 1 d GU . . H51A H 0.9658 0.5846 0.4764 0.121 Uiso 1 1 calc R . . C52 C 0.8087(13) 0.5706(11) 0.5227(5) 0.092(5) Uani 1 1 d GU . . H52A H 0.7568 0.6437 0.5047 0.111 Uiso 1 1 calc R . . C53 C 0.2069(13) 0.6422(14) 0.6005(6) 0.084(5) Uani 1 1 d GU . . C54 C 0.1210(16) 0.5967(14) 0.5967(6) 0.109(6) Uani 1 1 d GU . . H54A H 0.1321 0.5577 0.5664 0.131 Uiso 1 1 calc R . . C55 C 0.0184(15) 0.6097(18) 0.6383(8) 0.128(7) Uani 1 1 d GU . . H55A H -0.0391 0.5793 0.6358 0.154 Uiso 1 1 calc R . . C56 C 0.0018(14) 0.6681(19) 0.6836(7) 0.139(7) Uani 1 1 d GU . . H56A H -0.0669 0.6768 0.7115 0.167 Uiso 1 1 calc R . . C57 C 0.0877(18) 0.7136(17) 0.6874(7) 0.153(8) Uani 1 1 d GU . . H57A H 0.0766 0.7527 0.7177 0.183 Uiso 1 1 calc R . . C58 C 0.1903(15) 0.7006(15) 0.6458(7) 0.135(7) Uani 1 1 d GU . . H58A H 0.2478 0.7310 0.6483 0.162 Uiso 1 1 calc R . . C59 C 0.2917(12) 0.6409(13) 0.4816(5) 0.070(5) Uani 1 1 d G . . C60 C 0.2383(15) 0.7569(11) 0.4518(8) 0.113(8) Uani 1 1 d GU . . H60A H 0.2430 0.8206 0.4635 0.135 Uiso 1 1 calc R . . C61 C 0.1778(16) 0.7777(13) 0.4045(8) 0.150(12) Uani 1 1 d GU . . H61A H 0.1420 0.8553 0.3846 0.180 Uiso 1 1 calc R . . C62 C 0.1707(15) 0.6825(18) 0.3870(6) 0.177(14) Uani 1 1 d G . . H62A H 0.1303 0.6964 0.3553 0.213 Uiso 1 1 calc R . . C63 C 0.2242(14) 0.5665(15) 0.4167(6) 0.114(8) Uani 1 1 d G . . H63A H 0.2195 0.5028 0.4050 0.137 Uiso 1 1 calc R . . C64 C 0.2847(12) 0.5457(11) 0.4641(5) 0.078(6) Uani 1 1 d G . . H64A H 0.3205 0.4681 0.4840 0.094 Uiso 1 1 calc R . . C65 C 0.0075(13) 0.1875(13) 0.9433(6) 0.040(3) Uani 1 1 d . . . C66 C -0.0337(17) 0.255(2) 1.0985(8) 0.076(6) Uani 1 1 d . . . H66A H -0.0999 0.2868 1.1254 0.091 Uiso 1 1 calc R . . C67 C 0.0246(17) 0.132(2) 1.0951(8) 0.074(6) Uani 1 1 d . . . H67A H 0.0030 0.0703 1.1199 0.089 Uiso 1 1 calc R . . C68 C 0.1189(15) 0.1178(16) 1.0491(7) 0.059(4) Uani 1 1 d . . . H68A H 0.1733 0.0466 1.0381 0.071 Uiso 1 1 calc R . . C69 C 0.1145(15) 0.2355(17) 1.0225(8) 0.066(5) Uani 1 1 d . . . H69A H 0.1634 0.2554 0.9888 0.079 Uiso 1 1 calc R . . C70 C 0.0237(14) 0.3178(14) 1.0555(7) 0.050(4) Uani 1 1 d . . . H70A H 0.0065 0.3995 1.0490 0.060 Uiso 1 1 calc R . . C71 C -0.2931(14) 0.3203(15) 0.9601(7) 0.053(4) Uani 1 1 d . . . H71A H -0.3711 0.3827 0.9523 0.064 Uiso 1 1 calc R . . H71B H -0.2496 0.2958 0.9235 0.064 Uiso 1 1 calc R . . C72 C -0.3144(15) 0.2126(15) 1.0038(7) 0.056(4) Uani 1 1 d . . . H72A H -0.3302 0.1631 0.9834 0.068 Uiso 1 1 calc R . . H72B H -0.3844 0.2404 1.0326 0.068 Uiso 1 1 calc R . . C73 C -0.1270(14) -0.0221(17) 1.0236(7) 0.061(4) Uani 1 1 d . . . C74 C -0.2083(19) -0.079(2) 1.0255(9) 0.082(6) Uani 1 1 d . . . H74A H -0.2921 -0.0421 1.0350 0.098 Uiso 1 1 calc R . . C75 C -0.154(3) -0.195(2) 1.0121(9) 0.103(7) Uani 1 1 d . . . H75A H -0.2054 -0.2346 1.0118 0.124 Uiso 1 1 calc R . . C76 C -0.029(2) -0.253(2) 0.9992(9) 0.094(6) Uani 1 1 d U . . H76A H 0.0029 -0.3313 0.9933 0.113 Uiso 1 1 calc R . . C77 C 0.039(2) -0.1971(17) 0.9958(7) 0.084(5) Uani 1 1 d . . . H77A H 0.1220 -0.2335 0.9841 0.101 Uiso 1 1 calc R . . C78 C -0.0002(17) -0.0894(17) 1.0078(8) 0.070(5) Uani 1 1 d . . . H78A H 0.0568 -0.0552 1.0060 0.084 Uiso 1 1 calc R . . C79 C -0.2365(14) 0.0974(15) 1.1187(7) 0.048(4) Uani 1 1 d . . . C80 C -0.3146(17) 0.1834(18) 1.1435(8) 0.069(5) Uani 1 1 d . . . H80A H -0.3466 0.2584 1.1204 0.083 Uiso 1 1 calc R . . C81 C -0.3551(19) 0.169(2) 1.2063(9) 0.084(6) Uani 1 1 d . . . H81A H -0.4056 0.2341 1.2233 0.101 Uiso 1 1 calc R . . C82 C -0.318(2) 0.057(2) 1.2394(9) 0.088(7) Uani 1 1 d . . . H82A H -0.3495 0.0423 1.2784 0.105 Uiso 1 1 calc R . . C83 C -0.2269(19) -0.037(2) 1.2118(9) 0.079(5) Uani 1 1 d U . . H83A H -0.1919 -0.1126 1.2339 0.095 Uiso 1 1 calc R . . C84 C -0.1931(17) -0.0154(17) 1.1543(7) 0.061(4) Uani 1 1 d . . . H84A H -0.1377 -0.0787 1.1370 0.074 Uiso 1 1 calc R . . C85 C -0.1913(14) 0.5033(16) 0.9315(7) 0.053(4) Uani 1 1 d . . . C86 C -0.0790(17) 0.5138(17) 0.9157(8) 0.070(5) Uani 1 1 d . . . H86A H -0.0136 0.4562 0.9340 0.084 Uiso 1 1 calc R . . C87 C -0.0591(17) 0.6053(17) 0.8741(9) 0.078(6) Uani 1 1 d . . . H87A H 0.0187 0.6085 0.8640 0.094 Uiso 1 1 calc R . . C88 C -0.156(2) 0.6930(17) 0.8472(8) 0.082(6) Uani 1 1 d . . . H88A H -0.1449 0.7564 0.8190 0.099 Uiso 1 1 calc R . . C89 C -0.2713(19) 0.6840(17) 0.8637(8) 0.079(6) Uani 1 1 d . . . H89A H -0.3364 0.7416 0.8451 0.095 Uiso 1 1 calc R . . C90 C -0.2924(16) 0.5920(15) 0.9067(8) 0.064(4) Uani 1 1 d . . . H90A H -0.3703 0.5897 0.9184 0.077 Uiso 1 1 calc R . . C91 C -0.3206(16) 0.4564(14) 1.0441(7) 0.055(4) Uani 1 1 d . . . C92 C -0.2826(16) 0.5149(15) 1.0761(8) 0.063(4) Uani 1 1 d . . . H92A H -0.2048 0.5181 1.0678 0.075 Uiso 1 1 calc R . . C93 C -0.3655(17) 0.5661(19) 1.1195(8) 0.076(5) Uani 1 1 d U . . H93A H -0.3379 0.5891 1.1463 0.092 Uiso 1 1 calc R . . C94 C -0.4843(18) 0.585(2) 1.1255(10) 0.097(7) Uani 1 1 d . . . H94A H -0.5393 0.6307 1.1519 0.117 Uiso 1 1 calc R . . C95 C -0.522(2) 0.538(2) 1.0938(10) 0.101(7) Uani 1 1 d . . . H95A H -0.6040 0.5465 1.1010 0.121 Uiso 1 1 calc R . . C96 C -0.4463(15) 0.4752(19) 1.0488(9) 0.076(5) Uani 1 1 d . . . H96A H -0.4766 0.4487 1.0245 0.091 Uiso 1 1 calc R . . C97 C 0.083(2) 0.3137(18) 0.7403(7) 0.081(6) Uani 1 1 d . . . H97A H 0.0335 0.3150 0.7148 0.097 Uiso 1 1 calc R . . C98 C 0.204(3) 0.2611(19) 0.7348(8) 0.088(7) Uani 1 1 d . . . H98A H 0.2530 0.2215 0.7049 0.106 Uiso 1 1 calc R . . C99 C 0.248(2) 0.2763(17) 0.7843(9) 0.076(6) Uani 1 1 d . . . H99A H 0.3287 0.2471 0.7918 0.092 Uiso 1 1 calc R . . C100 C 0.1435(18) 0.3445(14) 0.8185(8) 0.067(5) Uani 1 1 d . . . H10B H 0.1419 0.3696 0.8522 0.081 Uiso 1 1 calc R . . C101 C 0.0401(18) 0.3667(15) 0.7899(8) 0.072(5) Uani 1 1 d . . . H10C H -0.0410 0.4090 0.8023 0.087 Uiso 1 1 calc R . . C102 C 0.2250(16) -0.1117(17) 0.8443(10) 0.106(6) Uani 1 1 d DU . . H10D H 0.2733 -0.1600 0.8153 0.127 Uiso 1 1 calc R . . H10E H 0.2380 -0.1623 0.8825 0.127 Uiso 1 1 calc R . . C103 C 0.0945(16) -0.0722(13) 0.8376(8) 0.133(9) Uani 1 1 d DU . . H10F H 0.0502 -0.0705 0.8771 0.160 Uiso 1 1 calc R . . C104 C 0.071(3) -0.1627(19) 0.8160(19) 0.34(3) Uani 1 1 d DU . . H10G H 0.1406 -0.2359 0.8190 0.512 Uiso 1 1 calc R . . H10H H 0.0565 -0.1335 0.7760 0.512 Uiso 1 1 calc R . . H10I H 0.0006 -0.1769 0.8393 0.512 Uiso 1 1 calc R . . C105 C 0.0396(13) 0.0609(14) 0.7233(5) 0.062(4) Uani 1 1 d U . . C106 C -0.0539(16) 0.0561(18) 0.7021(7) 0.091(5) Uani 1 1 d U . . H10J H -0.1285 0.0643 0.7253 0.110 Uiso 1 1 calc R . . C107 C -0.0353(17) 0.0382(19) 0.6434(7) 0.099(5) Uani 1 1 d U . . H10K H -0.1000 0.0368 0.6286 0.119 Uiso 1 1 calc R . . C108 C 0.0744(19) 0.0229(19) 0.6079(8) 0.105(6) Uani 1 1 d U . . H10L H 0.0857 0.0058 0.5709 0.126 Uiso 1 1 calc R . . C109 C 0.1639(16) 0.0334(19) 0.6278(6) 0.100(7) Uani 1 1 d U . . H10M H 0.2377 0.0252 0.6039 0.120 Uiso 1 1 calc R . . C110 C 0.1501(15) 0.0566(14) 0.6843(6) 0.075(5) Uani 1 1 d U . . H11B H 0.2119 0.0690 0.6962 0.090 Uiso 1 1 calc R . . C111 C -0.1277(11) 0.1188(13) 0.8242(6) 0.063(4) Uani 1 1 d DU . . C112 C -0.2050(14) 0.2294(14) 0.8019(8) 0.095(6) Uani 1 1 d DU . . H11C H -0.1712 0.2809 0.7754 0.113 Uiso 1 1 calc R . . C113 C -0.3297(14) 0.2694(18) 0.8160(9) 0.112(6) Uani 1 1 d DU . . H11D H -0.3779 0.3471 0.8009 0.134 Uiso 1 1 calc R . . C114 C -0.3813(16) 0.1929(19) 0.8525(10) 0.120(8) Uani 1 1 d DU . . H11E H -0.4654 0.2181 0.8632 0.144 Uiso 1 1 calc R . . C115 C -0.3080(16) 0.079(2) 0.8732(10) 0.154(10) Uani 1 1 d DU . . H11F H -0.3426 0.0245 0.8961 0.184 Uiso 1 1 calc R . . C116 C -0.1832(15) 0.0438(17) 0.8603(8) 0.118(7) Uani 1 1 d DU . . H11G H -0.1347 -0.0329 0.8765 0.142 Uiso 1 1 calc R . . C117 C 0.4226(14) -0.0121(16) 0.7833(7) 0.070(4) Uani 1 1 d . . . C118 C 0.4460(19) -0.061(2) 0.7346(9) 0.122(7) Uani 1 1 d U . . H11H H 0.3906 -0.0885 0.7265 0.147 Uiso 1 1 calc R . . C119 C 0.562(2) -0.070(2) 0.6951(8) 0.118(6) Uani 1 1 d U . . H11I H 0.5771 -0.0974 0.6605 0.141 Uiso 1 1 calc R . . C120 C 0.6442(19) -0.038(2) 0.7096(9) 0.118(7) Uani 1 1 d . . . H12B H 0.7180 -0.0463 0.6857 0.141 Uiso 1 1 calc R . . C121 C 0.6224(16) 0.004(2) 0.7558(8) 0.105(7) Uani 1 1 d . . . H12C H 0.6798 0.0281 0.7646 0.126 Uiso 1 1 calc R . . C122 C 0.5151(16) 0.0153(18) 0.7932(8) 0.100(7) Uani 1 1 d . . . H12D H 0.5051 0.0432 0.8272 0.119 Uiso 1 1 calc R . . C123 C 0.3448(14) -0.0274(18) 0.9030(7) 0.071(5) Uani 1 1 d . . . C124 C 0.3937(18) -0.1441(17) 0.9316(8) 0.100(7) Uani 1 1 d U . . H12E H 0.3921 -0.2078 0.9186 0.119 Uiso 1 1 calc R . . C125 C 0.4493(18) -0.1612(18) 0.9850(8) 0.112(8) Uani 1 1 d U . . H12F H 0.4806 -0.2381 1.0065 0.135 Uiso 1 1 calc R . . C126 C 0.4562(14) -0.0712(15) 1.0031(6) 0.082(5) Uani 1 1 d U . . H12G H 0.4952 -0.0871 1.0355 0.098 Uiso 1 1 calc R . . C127 C 0.4074(15) 0.0417(16) 0.9751(7) 0.078(5) Uani 1 1 d U . . H12H H 0.4105 0.1051 0.9877 0.094 Uiso 1 1 calc R . . C128 C 0.3516(13) 0.0601(18) 0.9259(8) 0.088(6) Uani 1 1 d . . . H12I H 0.3159 0.1387 0.9072 0.106 Uiso 1 1 calc R . . C129 C 0.2249(15) 0.5204(13) 1.2546(7) 0.130(6) Uani 1 1 d DU . . H12J H 0.1440 0.5189 1.2573 0.156 Uiso 1 1 calc R . . H12K H 0.2266 0.5460 1.2894 0.156 Uiso 1 1 calc R . . C130 C 0.3103(14) 0.3970(12) 1.2582(6) 0.113(6) Uani 1 1 d D . . H13B H 0.2891 0.3583 1.2344 0.169 Uiso 1 1 calc R . . H13C H 0.3063 0.3555 1.2981 0.169 Uiso 1 1 calc R . . H13D H 0.3916 0.3962 1.2446 0.169 Uiso 1 1 calc R . . C131 C 0.1524(15) 0.7225(14) 1.1992(8) 0.142(8) Uani 1 1 d D . . H13E H 0.1512 0.7626 1.2294 0.171 Uiso 1 1 calc R . . H13F H 0.0716 0.7207 1.2022 0.171 Uiso 1 1 calc R . . C132 C 0.181(2) 0.7927(14) 1.1410(9) 0.198(12) Uani 1 1 d D . . H13G H 0.2662 0.7590 1.1275 0.297 Uiso 1 1 calc R . . H13H H 0.1599 0.8741 1.1442 0.297 Uiso 1 1 calc R . . H13I H 0.1343 0.7903 1.1137 0.297 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0614(14) 0.0621(16) 0.0405(12) -0.0096(11) -0.0055(10) -0.0274(12) Fe2 0.0915(19) 0.0551(16) 0.0423(12) -0.0042(12) 0.0008(12) -0.0368(14) Fe3 0.0411(11) 0.0499(14) 0.0433(11) -0.0069(10) -0.0098(9) -0.0138(10) Fe4 0.0524(13) 0.0476(14) 0.0464(12) -0.0036(11) -0.0059(10) -0.0179(11) P1 0.063(3) 0.058(3) 0.045(2) -0.008(2) -0.009(2) -0.027(2) P2 0.065(3) 0.060(3) 0.046(2) -0.008(2) -0.0048(19) -0.031(2) P3 0.097(4) 0.065(3) 0.050(3) -0.006(2) -0.017(3) -0.034(3) P4 0.084(3) 0.055(3) 0.066(3) -0.010(3) 0.000(3) -0.030(3) P5 0.045(2) 0.051(3) 0.047(2) -0.008(2) -0.0127(18) -0.014(2) P6 0.050(2) 0.045(3) 0.052(2) -0.012(2) -0.0081(19) -0.014(2) P7 0.064(3) 0.056(3) 0.052(2) -0.005(2) -0.012(2) -0.026(2) P8 0.044(2) 0.055(3) 0.072(3) 0.000(2) -0.007(2) -0.017(2) P9 0.079(4) 0.090(5) 0.106(5) -0.016(4) -0.005(3) -0.037(3) P10 0.045(3) 0.066(3) 0.110(4) -0.006(3) -0.030(3) -0.013(2) F1 0.181(10) 0.143(9) 0.228(12) -0.073(9) -0.023(9) -0.079(8) F2 0.191(10) 0.159(10) 0.177(10) -0.047(8) -0.027(8) -0.109(8) F3 0.146(9) 0.201(12) 0.135(9) 0.028(9) -0.060(8) -0.086(9) F4 0.162(8) 0.151(8) 0.183(9) 0.000(7) -0.024(7) -0.045(6) F5 0.116(10) 0.198(12) 0.223(13) -0.035(11) 0.025(9) -0.057(9) F6 0.110(7) 0.216(10) 0.179(9) 0.011(7) -0.012(6) -0.064(7) F7 0.192(9) 0.172(9) 0.182(9) -0.091(7) -0.067(7) -0.036(8) F8 0.081(6) 0.176(8) 0.149(7) 0.025(6) -0.013(5) -0.041(5) F9 0.110(6) 0.162(7) 0.156(7) 0.043(6) -0.055(6) -0.019(5) F10 0.097(6) 0.185(8) 0.199(9) 0.023(7) -0.019(6) -0.093(6) F11 0.186(11) 0.198(13) 0.141(9) -0.064(9) -0.049(8) -0.024(10) F12 0.167(11) 0.143(10) 0.222(13) 0.087(10) -0.040(11) 0.003(9) O1 0.067(7) 0.134(11) 0.113(8) -0.014(8) 0.003(6) -0.008(7) N1 0.063(8) 0.075(10) 0.039(6) -0.022(6) 0.002(5) -0.027(7) N2 0.053(8) 0.034(7) 0.079(10) 0.008(7) -0.030(7) -0.010(6) C1 0.060(9) 0.056(10) 0.053(9) -0.015(8) -0.004(7) -0.032(8) C2 0.069(11) 0.079(13) 0.043(8) -0.002(8) -0.019(8) -0.029(10) C3 0.071(11) 0.096(15) 0.037(8) -0.008(9) 0.006(7) -0.041(11) C4 0.079(13) 0.107(17) 0.068(12) -0.022(12) -0.018(10) -0.036(12) C5 0.074(11) 0.068(12) 0.066(10) -0.014(9) -0.015(8) -0.047(10) C6 0.056(11) 0.103(17) 0.088(14) -0.021(13) -0.019(10) -0.032(11) C7 0.071(12) 0.101(15) 0.078(12) 0.000(11) -0.033(10) -0.050(11) C8 0.080(12) 0.068(12) 0.054(9) -0.017(9) -0.030(9) -0.010(9) C9 0.074(11) 0.074(13) 0.043(9) -0.008(9) -0.003(8) -0.041(10) C10 0.081(12) 0.067(12) 0.055(9) -0.028(9) 0.004(8) -0.013(9) C11 0.103(10) 0.083(10) 0.059(8) -0.023(8) -0.005(7) -0.016(8) C12 0.17(2) 0.076(15) 0.034(8) -0.015(9) 0.013(10) -0.048(15) C13 0.151(18) 0.069(12) 0.042(8) 0.015(8) -0.015(9) -0.051(12) C14 0.092(14) 0.058(13) 0.081(13) -0.010(11) -0.010(11) -0.027(11) C15 0.117(12) 0.037(9) 0.054(10) -0.012(8) -0.012(10) -0.027(8) C16 0.119(13) 0.059(11) 0.090(15) -0.021(11) -0.008(13) -0.028(10) C17 0.128(10) 0.051(10) 0.114(16) -0.012(10) 0.000(12) -0.055(9) C18 0.132(9) 0.070(8) 0.083(8) -0.031(7) -0.020(7) -0.025(6) C19 0.104(12) 0.088(14) 0.15(2) -0.064(15) 0.024(14) -0.021(11) C20 0.119(11) 0.068(11) 0.058(11) -0.018(10) -0.020(11) -0.021(10) C21 0.063(8) 0.071(11) 0.050(8) -0.018(7) -0.003(6) -0.035(8) C22 0.072(10) 0.117(17) 0.066(11) -0.023(10) -0.012(8) -0.041(11) C23 0.122(13) 0.140(19) 0.077(12) -0.058(12) -0.010(10) -0.046(14) C24 0.100(12) 0.074(15) 0.083(13) -0.023(10) 0.017(10) -0.020(12) C25 0.061(10) 0.056(13) 0.15(2) -0.038(13) 0.010(10) -0.007(10) C26 0.052(8) 0.053(10) 0.112(14) -0.030(10) -0.028(8) 0.004(8) C27 0.060(10) 0.062(11) 0.049(9) -0.021(8) -0.009(7) -0.018(8) C28 0.070(13) 0.100(16) 0.104(16) 0.024(13) -0.033(11) -0.033(12) C29 0.091(10) 0.098(11) 0.099(10) 0.006(8) -0.010(8) -0.033(8) C30 0.102(16) 0.068(14) 0.079(12) 0.006(10) -0.028(11) -0.043(12) C31 0.128(18) 0.088(15) 0.072(12) -0.001(11) -0.011(12) -0.072(15) C32 0.080(12) 0.065(12) 0.068(11) -0.001(10) -0.009(9) -0.039(10) C33 0.112(11) 0.076(10) 0.090(10) 0.001(8) -0.014(8) -0.050(8) C34 0.104(10) 0.074(10) 0.092(10) -0.002(8) 0.009(8) -0.050(8) C35 0.089(14) 0.069(13) 0.087(13) -0.020(10) 0.016(11) -0.058(12) C36 0.087(9) 0.074(10) 0.084(9) -0.013(7) -0.002(7) -0.039(8) C37 0.081(9) 0.070(9) 0.061(8) -0.007(7) 0.004(7) -0.023(7) C38 0.123(11) 0.115(11) 0.149(11) -0.016(7) -0.017(7) -0.053(8) C39 0.096(9) 0.051(7) 0.107(9) 0.009(6) -0.040(7) -0.042(6) C40 0.098(8) 0.070(7) 0.094(7) -0.010(6) -0.025(6) -0.048(6) C41 0.114(17) 0.091(17) 0.096(15) -0.039(14) -0.023(12) -0.026(14) C42 0.102(16) 0.17(2) 0.066(12) -0.012(14) -0.026(11) -0.051(17) C43 0.20(3) 0.16(3) 0.094(16) -0.044(18) -0.003(16) -0.12(2) C44 0.22(3) 0.21(3) 0.042(8) -0.041(12) -0.021(12) -0.09(2) C45 0.151(12) 0.162(12) 0.126(12) -0.040(8) -0.026(8) -0.051(8) C46 0.120(11) 0.133(11) 0.102(10) -0.045(8) -0.016(8) -0.051(8) C47 0.121(12) 0.113(15) 0.045(8) -0.001(9) -0.028(8) -0.065(10) C48 0.120(13) 0.119(15) 0.086(12) -0.010(10) -0.022(10) -0.045(13) C49 0.118(12) 0.119(16) 0.148(19) -0.027(12) -0.037(14) -0.056(12) C50 0.116(9) 0.129(11) 0.116(11) -0.030(8) -0.004(8) -0.038(7) C51 0.099(8) 0.127(9) 0.092(8) -0.035(7) -0.013(6) -0.048(7) C52 0.105(9) 0.122(14) 0.062(9) -0.022(8) 0.000(9) -0.057(10) C53 0.117(13) 0.052(10) 0.063(9) 0.001(7) 0.000(9) -0.024(10) C54 0.109(10) 0.109(11) 0.105(10) -0.020(8) 0.001(7) -0.043(8) C55 0.127(10) 0.128(12) 0.124(11) -0.029(8) 0.012(8) -0.052(9) C56 0.146(11) 0.139(12) 0.118(10) -0.034(8) 0.009(8) -0.045(9) C57 0.153(11) 0.171(12) 0.134(10) -0.078(9) 0.012(7) -0.043(9) C58 0.133(10) 0.151(12) 0.124(10) -0.062(8) -0.009(7) -0.038(8) C59 0.069(11) 0.057(12) 0.066(11) 0.000(9) -0.002(9) -0.016(9) C60 0.114(11) 0.103(12) 0.105(11) -0.017(8) -0.025(8) -0.020(8) C61 0.155(14) 0.132(14) 0.144(15) -0.004(9) -0.025(9) -0.043(10) C62 0.17(3) 0.19(3) 0.13(2) 0.001(19) -0.103(19) 0.00(2) C63 0.065(12) 0.16(2) 0.092(14) -0.030(14) -0.004(10) -0.013(13) C64 0.091(13) 0.091(15) 0.049(9) -0.024(9) -0.001(8) -0.027(11) C65 0.038(7) 0.035(8) 0.033(7) 0.000(6) -0.008(6) 0.000(6) C66 0.063(11) 0.115(17) 0.067(11) -0.037(12) -0.025(9) -0.029(12) C67 0.054(11) 0.093(16) 0.071(12) 0.012(11) -0.019(9) -0.034(11) C68 0.057(10) 0.058(11) 0.048(9) 0.004(8) -0.009(7) -0.015(8) C69 0.044(9) 0.079(13) 0.059(10) -0.005(9) -0.010(7) -0.010(8) C70 0.057(9) 0.040(8) 0.069(10) -0.014(7) -0.028(8) -0.022(8) C71 0.054(9) 0.061(10) 0.059(9) -0.014(8) -0.015(7) -0.028(8) C72 0.056(9) 0.050(10) 0.060(10) -0.009(8) -0.014(7) -0.015(8) C73 0.045(8) 0.072(11) 0.060(10) -0.024(9) -0.004(7) -0.010(7) C74 0.085(12) 0.089(14) 0.091(15) -0.013(12) -0.016(11) -0.053(11) C75 0.17(2) 0.079(15) 0.081(13) -0.019(11) -0.040(14) -0.054(15) C76 0.113(10) 0.076(9) 0.084(9) -0.013(7) -0.014(7) -0.025(8) C77 0.130(15) 0.050(10) 0.056(9) 0.004(8) -0.022(10) -0.019(10) C78 0.068(10) 0.056(11) 0.080(12) -0.021(10) -0.006(9) -0.012(8) C79 0.050(9) 0.042(9) 0.053(9) -0.019(8) -0.005(7) -0.012(7) C80 0.077(12) 0.076(13) 0.065(10) -0.001(9) -0.013(9) -0.045(11) C81 0.085(12) 0.109(16) 0.076(11) -0.045(12) 0.010(9) -0.048(11) C82 0.112(17) 0.093(17) 0.078(13) 0.011(12) -0.032(12) -0.064(14) C83 0.082(8) 0.080(9) 0.079(9) -0.020(7) -0.008(7) -0.031(7) C84 0.076(12) 0.063(12) 0.041(8) -0.010(8) -0.007(8) -0.021(9) C85 0.050(9) 0.057(10) 0.056(9) -0.003(8) -0.017(7) -0.023(8) C86 0.068(12) 0.057(12) 0.072(12) -0.015(10) -0.017(9) -0.005(9) C87 0.057(10) 0.060(12) 0.092(14) 0.008(10) 0.011(9) -0.019(9) C88 0.127(18) 0.050(12) 0.062(10) 0.010(9) -0.008(11) -0.039(12) C89 0.098(12) 0.064(10) 0.074(10) 0.026(8) -0.052(9) -0.030(9) C90 0.059(10) 0.054(10) 0.075(11) 0.002(9) -0.027(8) -0.014(8) C91 0.070(9) 0.032(8) 0.047(8) 0.003(6) -0.016(7) -0.003(7) C92 0.068(10) 0.046(10) 0.072(11) -0.026(8) -0.009(8) -0.010(8) C93 0.070(8) 0.088(9) 0.069(8) -0.036(7) -0.009(6) -0.013(7) C94 0.055(10) 0.12(2) 0.120(17) -0.068(15) -0.003(10) -0.011(11) C95 0.064(12) 0.13(2) 0.110(17) -0.040(15) 0.012(11) -0.033(13) C96 0.046(8) 0.098(15) 0.088(12) -0.037(11) 0.010(8) -0.029(9) C97 0.131(16) 0.066(11) 0.041(8) 0.024(7) -0.028(9) -0.044(11) C98 0.165(19) 0.059(11) 0.048(8) -0.005(7) 0.022(10) -0.068(13) C99 0.078(13) 0.059(12) 0.070(12) 0.015(9) -0.001(10) -0.023(10) C100 0.105(12) 0.032(8) 0.074(10) 0.003(7) -0.027(9) -0.036(8) C101 0.092(11) 0.041(8) 0.090(12) 0.014(8) -0.045(10) -0.030(8) C102 0.098(9) 0.083(9) 0.145(11) 0.002(7) -0.019(7) -0.054(7) C103 0.136(12) 0.121(13) 0.143(13) -0.011(9) -0.042(9) -0.043(9) C104 0.35(3) 0.34(3) 0.34(3) -0.068(12) -0.046(11) -0.120(14) C105 0.077(10) 0.068(12) 0.044(7) -0.008(8) -0.012(6) -0.029(10) C106 0.098(8) 0.117(10) 0.081(7) -0.036(7) -0.017(6) -0.048(7) C107 0.110(8) 0.137(11) 0.071(7) -0.033(7) -0.034(6) -0.046(7) C108 0.115(9) 0.115(11) 0.097(9) -0.030(8) -0.016(6) -0.045(8) C109 0.096(12) 0.14(2) 0.054(10) -0.038(13) 0.002(9) -0.031(14) C110 0.099(11) 0.070(12) 0.066(10) -0.040(9) 0.020(8) -0.041(11) C111 0.057(8) 0.072(10) 0.069(10) -0.026(8) 0.000(7) -0.030(6) C112 0.073(9) 0.082(11) 0.134(16) -0.010(11) -0.030(10) -0.032(9) C113 0.074(9) 0.115(15) 0.141(19) -0.052(12) -0.026(12) -0.006(9) C114 0.064(10) 0.171(19) 0.142(19) -0.072(15) 0.002(10) -0.040(9) C115 0.076(10) 0.21(2) 0.149(19) 0.026(17) 0.009(13) -0.071(12) C116 0.077(9) 0.144(17) 0.102(15) 0.036(13) -0.007(11) -0.047(10) C117 0.065(10) 0.073(12) 0.066(9) -0.029(9) -0.005(7) -0.009(9) C118 0.115(10) 0.138(11) 0.122(10) -0.054(8) 0.008(8) -0.048(8) C119 0.124(10) 0.138(11) 0.095(9) -0.068(8) 0.018(7) -0.039(8) C120 0.106(14) 0.135(18) 0.105(14) -0.035(13) 0.023(11) -0.048(13) C121 0.083(12) 0.132(17) 0.095(12) -0.035(11) 0.043(9) -0.053(12) C122 0.081(11) 0.134(17) 0.095(12) -0.032(11) 0.043(9) -0.072(12) C123 0.052(10) 0.092(15) 0.067(11) -0.012(11) 0.000(8) -0.030(10) C124 0.097(10) 0.089(10) 0.086(9) 0.000(7) -0.022(7) -0.012(7) C125 0.104(10) 0.110(11) 0.093(10) 0.021(7) -0.038(8) -0.020(8) C126 0.076(8) 0.083(9) 0.070(8) -0.018(7) -0.005(6) -0.011(7) C127 0.069(9) 0.089(9) 0.075(8) -0.012(7) -0.018(7) -0.024(7) C128 0.038(9) 0.114(17) 0.086(13) 0.017(11) -0.015(8) -0.018(10) C129 0.129(10) 0.153(11) 0.118(10) -0.031(8) 0.003(8) -0.067(8) C130 0.100(12) 0.135(15) 0.080(9) -0.019(10) -0.034(9) -0.006(11) C131 0.067(12) 0.16(2) 0.20(2) -0.078(19) 0.006(13) -0.027(14) C132 0.13(2) 0.14(2) 0.25(3) -0.06(2) -0.08(2) 0.067(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 C1 1.881(16) . ? Fe1 C4 2.045(18) . ? Fe1 C3 2.076(16) . ? Fe1 C5 2.113(15) . ? Fe1 C6 2.119(19) . ? Fe1 C2 2.123(16) . ? Fe1 P1 2.180(5) . ? Fe1 P2 2.203(5) . ? Fe2 N1 1.890(12) . ? Fe2 C34 2.03(2) . ? Fe2 C37 2.03(2) . ? Fe2 C33 2.04(2) . ? Fe2 C36 2.08(2) . ? Fe2 C35 2.130(16) . ? Fe2 P3 2.197(5) . ? Fe2 P4 2.201(6) . ? Fe3 C65 1.909(15) . ? Fe3 C67 2.025(18) . ? Fe3 C69 2.069(16) . ? Fe3 C68 2.077(16) . ? Fe3 C66 2.078(15) . ? Fe3 C70 2.151(12) . ? Fe3 P6 2.183(5) . ? Fe3 P5 2.202(5) . ? Fe4 N2 2.048(16) . ? Fe4 C99 2.091(19) . ? Fe4 C98 2.105(17) . ? Fe4 C97 2.107(16) . ? Fe4 C101 2.117(17) . ? Fe4 C100 2.125(15) . ? Fe4 P7 2.185(5) . ? Fe4 P8 2.194(5) . ? P1 C27 1.788(18) . ? P1 C21 1.823(17) . ? P1 C8 1.869(16) . ? P2 C9 1.814(16) . ? P2 C15 1.854(17) . ? P2 C7 1.856(18) . ? P3 C47 1.808(12) . ? P3 C39 1.819(11) . ? P3 C41 1.852(10) . ? P4 C53 1.856(13) . ? P4 C59 1.870(12) . ? P4 C38 1.885(19) . ? P5 C71 1.798(13) . ? P5 C85 1.841(17) . ? P5 C91 1.842(17) . ? P6 C73 1.806(18) . ? P6 C79 1.853(16) . ? P6 C72 1.863(16) . ? P7 C103 1.780(14) . ? P7 C105 1.834(11) . ? P7 C111 1.845(13) . ? P8 C123 1.769(16) . ? P8 C117 1.856(15) . ? P8 C102 1.864(16) . ? P9 F1 1.524(13) . ? P9 F5 1.545(16) . ? P9 F4 1.553(17) . ? P9 F3 1.569(16) . ? P9 F2 1.575(12) . ? P9 F6 1.579(17) . ? P10 F7 1.500(12) . ? P10 F8 1.516(15) . ? P10 F12 1.548(15) . ? P10 F10 1.562(13) . ? P10 F11 1.572(14) . ? P10 F9 1.604(12) . ? F1 F4 1.62(2) . ? F7 F9 1.721(19) . ? F7 F8 1.758(19) . ? O1 C129 1.328(12) . ? O1 C131 1.394(13) . ? N1 C1 1.257(18) . ? N2 C65 1.075(18) . ? C2 C3 1.39(3) . ? C2 C6 1.43(3) . ? C2 H2A 0.9300 . ? C3 C4 1.44(3) . ? C3 H3A 0.9300 . ? C4 C5 1.38(3) . ? C4 H4A 0.9300 . ? C5 C6 1.37(3) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 C8 1.49(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C14 1.35(3) . ? C9 C10 1.49(2) . ? C10 C11 1.37(2) . ? C10 H10A 0.9300 . ? C11 C12 1.41(3) . ? C11 H11A 0.9300 . ? C12 C13 1.27(3) . ? C12 H12A 0.9300 . ? C13 C14 1.50(3) . ? C13 H13A 0.9300 . ? C14 H14A 0.9300 . ? C15 C20 1.29(3) . ? C15 C16 1.39(3) . ? C16 C17 1.37(3) . ? C16 H16A 0.9300 . ? C17 C18 1.31(3) . ? C17 H17A 0.9300 . ? C18 C19 1.50(3) . ? C18 H18A 0.9300 . ? C19 C20 1.46(3) . ? C19 H19A 0.9300 . ? C20 H20A 0.9300 . ? C21 C26 1.36(2) . ? C21 C22 1.41(2) . ? C22 C23 1.39(3) . ? C22 H22A 0.9300 . ? C23 C24 1.36(3) . ? C23 H23A 0.9300 . ? C24 C25 1.41(3) . ? C24 H24A 0.9300 . ? C25 C26 1.39(3) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 C32 1.38(2) . ? C27 C28 1.39(3) . ? C28 C29 1.36(3) . ? C28 H28A 0.9300 . ? C29 C30 1.36(3) . ? C29 H29A 0.9300 . ? C30 C31 1.35(3) . ? C30 H30A 0.9300 . ? C31 C32 1.43(3) . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C33 C34 1.40(3) . ? C33 C37 1.41(3) . ? C33 H33A 0.9300 . ? C34 C35 1.37(3) . ? C34 H34A 0.9300 . ? C35 C36 1.31(3) . ? C35 H35A 0.9300 . ? C36 C37 1.40(3) . ? C36 H36A 0.9300 . ? C37 H37A 0.9300 . ? C38 C39 1.488(10) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.478(9) . ? C39 H39A 0.9800 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C43 1.3900 . ? C42 H42A 0.9300 . ? C43 C44 1.3900 . ? C43 H43A 0.9300 . ? C44 C45 1.3900 . ? C44 H44A 0.9300 . ? C45 C46 1.3900 . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? C47 C48 1.3900 . ? C47 C52 1.3900 . ? C48 C49 1.3900 . ? C48 H48A 0.9300 . ? C49 C50 1.3900 . ? C49 H49A 0.9300 . ? C50 C51 1.3900 . ? C50 H50A 0.9300 . ? C51 C52 1.3900 . ? C51 H51A 0.9300 . ? C52 H52A 0.9300 . ? C53 C54 1.3900 . ? C53 C58 1.3900 . ? C54 C55 1.3900 . ? C54 H54A 0.9300 . ? C55 C56 1.3900 . ? C55 H55A 0.9300 . ? C56 C57 1.3900 . ? C56 H56A 0.9300 . ? C57 C58 1.3900 . ? C57 H57A 0.9300 . ? C58 H58A 0.9300 . ? C59 C60 1.3900 . ? C59 C64 1.3900 . ? C60 C61 1.3900 . ? C60 H60A 0.9300 . ? C61 C62 1.3900 . ? C61 H61A 0.9300 . ? C62 C63 1.3900 . ? C62 H62A 0.9300 . ? C63 C64 1.3900 . ? C63 H63A 0.9300 . ? C64 H64A 0.9300 . ? C66 C70 1.36(2) . ? C66 C67 1.42(3) . ? C66 H66A 0.9300 . ? C67 C68 1.39(2) . ? C67 H67A 0.9300 . ? C68 C69 1.42(2) . ? C68 H68A 0.9300 . ? C69 C70 1.42(2) . ? C69 H69A 0.9300 . ? C70 H70A 0.9300 . ? C71 C72 1.55(2) . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C73 C74 1.40(2) . ? C73 C78 1.44(2) . ? C74 C75 1.42(3) . ? C74 H74A 0.9300 . ? C75 C76 1.39(3) . ? C75 H75A 0.9300 . ? C76 C77 1.25(3) . ? C76 H76A 0.9300 . ? C77 C78 1.32(2) . ? C77 H77A 0.9300 . ? C78 H78A 0.9300 . ? C79 C80 1.29(2) . ? C79 C84 1.40(2) . ? C80 C81 1.46(2) . ? C80 H80A 0.9300 . ? C81 C82 1.36(3) . ? C81 H81A 0.9300 . ? C82 C83 1.44(3) . ? C82 H82A 0.9300 . ? C83 C84 1.33(2) . ? C83 H83A 0.9300 . ? C84 H84A 0.9300 . ? C85 C86 1.37(2) . ? C85 C90 1.40(2) . ? C86 C87 1.37(2) . ? C86 H86A 0.9300 . ? C87 C88 1.38(3) . ? C87 H87A 0.9300 . ? C88 C89 1.40(3) . ? C88 H88A 0.9300 . ? C89 C90 1.39(2) . ? C89 H89A 0.9300 . ? C90 H90A 0.9300 . ? C91 C96 1.42(2) . ? C91 C92 1.42(2) . ? C92 C93 1.36(2) . ? C92 H92A 0.9300 . ? C93 C94 1.34(3) . ? C93 H93A 0.9300 . ? C94 C95 1.31(3) . ? C94 H94A 0.9300 . ? C95 C96 1.43(3) . ? C95 H95A 0.9300 . ? C96 H96A 0.9300 . ? C97 C98 1.34(3) . ? C97 C101 1.40(3) . ? C97 H97A 0.9300 . ? C98 C99 1.48(3) . ? C98 H98A 0.9300 . ? C99 C100 1.43(3) . ? C99 H99A 0.9300 . ? C100 C101 1.45(2) . ? C100 H10B 0.9300 . ? C101 H10C 0.9300 . ? C102 C103 1.481(10) . ? C102 H10D 0.9700 . ? C102 H10E 0.9700 . ? C103 C104 1.491(10) . ? C103 H10F 0.9800 . ? C104 H10G 0.9600 . ? C104 H10H 0.9600 . ? C104 H10I 0.9600 . ? C105 C106 1.358(16) . ? C105 C110 1.440(15) . ? C106 C107 1.432(17) . ? C106 H10J 0.9300 . ? C107 C108 1.38(2) . ? C107 H10K 0.9300 . ? C108 C109 1.331(19) . ? C108 H10L 0.9300 . ? C109 C110 1.411(15) . ? C109 H10M 0.9300 . ? C110 H11B 0.9300 . ? C111 C112 1.364(9) . ? C111 C116 1.376(9) . ? C112 C113 1.374(10) . ? C112 H11C 0.9300 . ? C113 C114 1.365(10) . ? C113 H11D 0.9300 . ? C114 C115 1.367(10) . ? C114 H11E 0.9300 . ? C115 C116 1.376(10) . ? C115 H11F 0.9300 . ? C116 H11G 0.9300 . ? C117 C122 1.367(17) . ? C117 C118 1.377(18) . ? C118 C119 1.49(2) . ? C118 H11H 0.9300 . ? C119 C120 1.34(2) . ? C119 H11I 0.9300 . ? C120 C121 1.27(2) . ? C120 H12B 0.9300 . ? C121 C122 1.381(16) . ? C121 H12C 0.9300 . ? C122 H12D 0.9300 . ? C123 C128 1.373(19) . ? C123 C124 1.38(2) . ? C124 C125 1.50(2) . ? C124 H12E 0.9300 . ? C125 C126 1.34(2) . ? C125 H12F 0.9300 . ? C126 C127 1.34(2) . ? C126 H12G 0.9300 . ? C127 C128 1.401(18) . ? C127 H12H 0.9300 . ? C128 H12I 0.9300 . ? C129 C130 1.460(9) . ? C129 H12J 0.9700 . ? C129 H12K 0.9700 . ? C130 H13B 0.9600 . ? C130 H13C 0.9600 . ? C130 H13D 0.9600 . ? C131 C132 1.491(10) . ? C131 H13E 0.9700 . ? C131 H13F 0.9700 . ? C132 H13G 0.9600 . ? C132 H13H 0.9600 . ? C132 H13I 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 C1 Fe1 C4 120.6(7) . . ? C1 Fe1 C3 156.7(7) . . ? C4 Fe1 C3 40.8(7) . . ? C1 Fe1 C5 90.1(7) . . ? C4 Fe1 C5 38.8(7) . . ? C3 Fe1 C5 66.7(7) . . ? C1 Fe1 C6 94.2(8) . . ? C4 Fe1 C6 64.7(8) . . ? C3 Fe1 C6 66.1(8) . . ? C5 Fe1 C6 37.9(7) . . ? C1 Fe1 C2 129.7(7) . . ? C4 Fe1 C2 65.2(8) . . ? C3 Fe1 C2 38.5(7) . . ? C5 Fe1 C2 64.8(7) . . ? C6 Fe1 C2 39.4(7) . . ? C1 Fe1 P1 89.1(5) . . ? C4 Fe1 P1 96.7(7) . . ? C3 Fe1 P1 105.3(6) . . ? C5 Fe1 P1 122.5(5) . . ? C6 Fe1 P1 160.0(6) . . ? C2 Fe1 P1 141.2(5) . . ? C1 Fe1 P2 95.5(4) . . ? C4 Fe1 P2 143.9(6) . . ? C3 Fe1 P2 103.8(5) . . ? C5 Fe1 P2 151.7(5) . . ? C6 Fe1 P2 113.8(6) . . ? C2 Fe1 P2 90.8(5) . . ? P1 Fe1 P2 85.41(19) . . ? N1 Fe2 C34 153.7(8) . . ? N1 Fe2 C37 94.1(7) . . ? C34 Fe2 C37 66.5(8) . . ? N1 Fe2 C33 131.2(8) . . ? C34 Fe2 C33 40.3(9) . . ? C37 Fe2 C33 40.5(8) . . ? N1 Fe2 C36 90.4(7) . . ? C34 Fe2 C36 63.3(9) . . ? C37 Fe2 C36 39.7(7) . . ? C33 Fe2 C36 66.0(8) . . ? N1 Fe2 C35 118.3(7) . . ? C34 Fe2 C35 38.3(8) . . ? C37 Fe2 C35 64.8(8) . . ? C33 Fe2 C35 65.9(8) . . ? C36 Fe2 C35 36.1(7) . . ? N1 Fe2 P3 91.5(4) . . ? C34 Fe2 P3 111.8(7) . . ? C37 Fe2 P3 112.0(6) . . ? C33 Fe2 P3 92.1(6) . . ? C36 Fe2 P3 151.7(6) . . ? C35 Fe2 P3 149.9(6) . . ? N1 Fe2 P4 93.2(5) . . ? C34 Fe2 P4 100.4(7) . . ? C37 Fe2 P4 160.6(6) . . ? C33 Fe2 P4 135.7(7) . . ? C36 Fe2 P4 122.3(6) . . ? C35 Fe2 P4 95.9(6) . . ? P3 Fe2 P4 85.8(2) . . ? C65 Fe3 C67 128.8(8) . . ? C65 Fe3 C69 89.4(7) . . ? C67 Fe3 C69 66.1(7) . . ? C65 Fe3 C68 92.9(6) . . ? C67 Fe3 C68 39.5(7) . . ? C69 Fe3 C68 40.1(7) . . ? C65 Fe3 C66 154.7(7) . . ? C67 Fe3 C66 40.5(8) . . ? C69 Fe3 C66 65.4(7) . . ? C68 Fe3 C66 67.0(7) . . ? C65 Fe3 C70 121.4(7) . . ? C67 Fe3 C70 65.4(7) . . ? C69 Fe3 C70 39.2(6) . . ? C68 Fe3 C70 66.4(7) . . ? C66 Fe3 C70 37.5(7) . . ? C65 Fe3 P6 94.4(5) . . ? C67 Fe3 P6 91.4(5) . . ? C69 Fe3 P6 153.3(5) . . ? C68 Fe3 P6 113.1(5) . . ? C66 Fe3 P6 107.3(6) . . ? C70 Fe3 P6 144.2(5) . . ? C65 Fe3 P5 91.1(4) . . ? C67 Fe3 P5 140.1(7) . . ? C69 Fe3 P5 121.4(6) . . ? C68 Fe3 P5 160.9(5) . . ? C66 Fe3 P5 103.2(6) . . ? C70 Fe3 P5 95.7(5) . . ? P6 Fe3 P5 85.08(18) . . ? N2 Fe4 C99 119.0(7) . . ? N2 Fe4 C98 154.2(6) . . ? C99 Fe4 C98 41.2(8) . . ? N2 Fe4 C97 129.5(8) . . ? C99 Fe4 C97 65.9(8) . . ? C98 Fe4 C97 37.0(8) . . ? N2 Fe4 C101 93.8(7) . . ? C99 Fe4 C101 66.0(8) . . ? C98 Fe4 C101 64.4(9) . . ? C97 Fe4 C101 38.8(7) . . ? N2 Fe4 C100 87.7(6) . . ? C99 Fe4 C100 39.5(7) . . ? C98 Fe4 C100 66.9(7) . . ? C97 Fe4 C100 66.3(7) . . ? C101 Fe4 C100 39.9(6) . . ? N2 Fe4 P7 91.6(4) . . ? C99 Fe4 P7 149.3(6) . . ? C98 Fe4 P7 108.9(6) . . ? C97 Fe4 P7 93.4(6) . . ? C101 Fe4 P7 112.4(5) . . ? C100 Fe4 P7 152.1(5) . . ? N2 Fe4 P8 93.4(4) . . ? C99 Fe4 P8 92.9(6) . . ? C98 Fe4 P8 102.7(8) . . ? C97 Fe4 P8 137.1(7) . . ? C101 Fe4 P8 158.6(5) . . ? C100 Fe4 P8 120.5(5) . . ? P7 Fe4 P8 87.5(2) . . ? C27 P1 C21 97.7(8) . . ? C27 P1 C8 106.1(8) . . ? C21 P1 C8 106.0(8) . . ? C27 P1 Fe1 120.9(6) . . ? C21 P1 Fe1 120.8(6) . . ? C8 P1 Fe1 104.0(6) . . ? C9 P2 C15 100.0(8) . . ? C9 P2 C7 105.1(9) . . ? C15 P2 C7 106.8(9) . . ? C9 P2 Fe1 115.7(5) . . ? C15 P2 Fe1 118.9(7) . . ? C7 P2 Fe1 109.1(6) . . ? C47 P3 C39 106.6(7) . . ? C47 P3 C41 102.0(7) . . ? C39 P3 C41 101.7(8) . . ? C47 P3 Fe2 118.4(5) . . ? C39 P3 Fe2 107.4(4) . . ? C41 P3 Fe2 119.0(6) . . ? C53 P4 C59 97.6(7) . . ? C53 P4 C38 97.4(8) . . ? C59 P4 C38 108.5(9) . . ? C53 P4 Fe2 120.5(5) . . ? C59 P4 Fe2 118.2(5) . . ? C38 P4 Fe2 111.9(6) . . ? C71 P5 C85 103.9(7) . . ? C71 P5 C91 102.0(8) . . ? C85 P5 C91 101.2(8) . . ? C71 P5 Fe3 105.9(6) . . ? C85 P5 Fe3 123.7(5) . . ? C91 P5 Fe3 117.6(5) . . ? C73 P6 C79 101.1(8) . . ? C73 P6 C72 103.8(7) . . ? C79 P6 C72 103.3(8) . . ? C73 P6 Fe3 121.0(6) . . ? C79 P6 Fe3 114.5(5) . . ? C72 P6 Fe3 111.1(6) . . ? C103 P7 C105 104.9(9) . . ? C103 P7 C111 101.0(8) . . ? C105 P7 C111 100.7(7) . . ? C103 P7 Fe4 109.1(6) . . ? C105 P7 Fe4 121.0(5) . . ? C111 P7 Fe4 117.6(5) . . ? C123 P8 C117 100.7(7) . . ? C123 P8 C102 102.1(9) . . ? C117 P8 C102 109.6(9) . . ? C123 P8 Fe4 121.2(7) . . ? C117 P8 Fe4 115.0(6) . . ? C102 P8 Fe4 107.3(6) . . ? F1 P9 F5 91.9(10) . . ? F1 P9 F4 63.5(8) . . ? F5 P9 F4 86.4(10) . . ? F1 P9 F3 92.4(10) . . ? F5 P9 F3 87.1(10) . . ? F4 P9 F3 154.7(10) . . ? F1 P9 F2 172.7(10) . . ? F5 P9 F2 81.6(9) . . ? F4 P9 F2 119.0(9) . . ? F3 P9 F2 84.0(9) . . ? F1 P9 F6 72.8(9) . . ? F5 P9 F6 163.1(11) . . ? F4 P9 F6 92.7(10) . . ? F3 P9 F6 86.6(9) . . ? F2 P9 F6 113.2(10) . . ? F7 P10 F8 71.3(9) . . ? F7 P10 F12 92.3(11) . . ? F8 P10 F12 83.7(10) . . ? F7 P10 F10 95.9(9) . . ? F8 P10 F10 167.2(11) . . ? F12 P10 F10 96.9(10) . . ? F7 P10 F11 177.2(9) . . ? F8 P10 F11 106.6(9) . . ? F12 P10 F11 85.7(11) . . ? F10 P10 F11 86.2(10) . . ? F7 P10 F9 67.3(8) . . ? F8 P10 F9 89.8(8) . . ? F12 P10 F9 159.5(12) . . ? F10 P10 F9 85.2(8) . . ? F11 P10 F9 114.8(9) . . ? P9 F1 F4 59.1(8) . . ? P9 F4 F1 57.4(8) . . ? P10 F7 F9 59.2(6) . . ? P10 F7 F8 54.7(7) . . ? F9 F7 F8 78.5(9) . . ? P10 F8 F7 53.9(7) . . ? P10 F9 F7 53.5(6) . . ? C129 O1 C131 125.8(10) . . ? C1 N1 Fe2 167.7(13) . . ? C65 N2 Fe4 169.4(14) . . ? N1 C1 Fe1 172.0(12) . . ? C3 C2 C6 108.7(17) . . ? C3 C2 Fe1 68.9(10) . . ? C6 C2 Fe1 70.2(10) . . ? C3 C2 H2A 125.6 . . ? C6 C2 H2A 125.6 . . ? Fe1 C2 H2A 126.9 . . ? C2 C3 C4 105.5(17) . . ? C2 C3 Fe1 72.6(10) . . ? C4 C3 Fe1 68.5(9) . . ? C2 C3 H3A 127.3 . . ? C4 C3 H3A 127.3 . . ? Fe1 C3 H3A 123.4 . . ? C5 C4 C3 110(2) . . ? C5 C4 Fe1 73.2(10) . . ? C3 C4 Fe1 70.7(10) . . ? C5 C4 H4A 125.2 . . ? C3 C4 H4A 125.2 . . ? Fe1 C4 H4A 122.4 . . ? C6 C5 C4 108.0(18) . . ? C6 C5 Fe1 71.3(9) . . ? C4 C5 Fe1 68.0(10) . . ? C6 C5 H5A 126.0 . . ? C4 C5 H5A 126.0 . . ? Fe1 C5 H5A 126.2 . . ? C5 C6 C2 108.1(19) . . ? C5 C6 Fe1 70.8(11) . . ? C2 C6 Fe1 70.5(10) . . ? C5 C6 H6A 125.9 . . ? C2 C6 H6A 125.9 . . ? Fe1 C6 H6A 124.4 . . ? C8 C7 P2 110.0(12) . . ? C8 C7 H7A 109.7 . . ? P2 C7 H7A 109.7 . . ? C8 C7 H7B 109.7 . . ? P2 C7 H7B 109.7 . . ? H7A C7 H7B 108.2 . . ? C7 C8 P1 107.2(11) . . ? C7 C8 H8A 110.3 . . ? P1 C8 H8A 110.3 . . ? C7 C8 H8B 110.3 . . ? P1 C8 H8B 110.3 . . ? H8A C8 H8B 108.5 . . ? C14 C9 C10 118.1(16) . . ? C14 C9 P2 123.5(15) . . ? C10 C9 P2 117.9(13) . . ? C11 C10 C9 120.1(19) . . ? C11 C10 H10A 120.0 . . ? C9 C10 H10A 120.0 . . ? C10 C11 C12 120(2) . . ? C10 C11 H11A 120.0 . . ? C12 C11 H11A 120.0 . . ? C13 C12 C11 119.2(16) . . ? C13 C12 H12A 120.4 . . ? C11 C12 H12A 120.4 . . ? C12 C13 C14 125.6(18) . . ? C12 C13 H13A 117.2 . . ? C14 C13 H13A 117.2 . . ? C9 C14 C13 116.2(19) . . ? C9 C14 H14A 121.9 . . ? C13 C14 H14A 121.9 . . ? C20 C15 C16 120(2) . . ? C20 C15 P2 120.1(16) . . ? C16 C15 P2 119.9(17) . . ? C17 C16 C15 125(2) . . ? C17 C16 H16A 117.3 . . ? C15 C16 H16A 117.3 . . ? C18 C17 C16 118(2) . . ? C18 C17 H17A 121.0 . . ? C16 C17 H17A 121.0 . . ? C17 C18 C19 119(2) . . ? C17 C18 H18A 120.4 . . ? C19 C18 H18A 120.4 . . ? C20 C19 C18 118(2) . . ? C20 C19 H19A 120.8 . . ? C18 C19 H19A 120.8 . . ? C15 C20 C19 119(2) . . ? C15 C20 H20A 120.6 . . ? C19 C20 H20A 120.6 . . ? C26 C21 C22 113.4(16) . . ? C26 C21 P1 124.6(13) . . ? C22 C21 P1 120.8(13) . . ? C23 C22 C21 124.2(18) . . ? C23 C22 H22A 117.9 . . ? C21 C22 H22A 117.9 . . ? C24 C23 C22 117(2) . . ? C24 C23 H23A 121.5 . . ? C22 C23 H23A 121.5 . . ? C23 C24 C25 121(2) . . ? C23 C24 H24A 119.3 . . ? C25 C24 H24A 119.3 . . ? C26 C25 C24 116(2) . . ? C26 C25 H25A 121.8 . . ? C24 C25 H25A 121.8 . . ? C21 C26 C25 125.8(18) . . ? C21 C26 H26A 117.1 . . ? C25 C26 H26A 117.1 . . ? C32 C27 C28 114.5(18) . . ? C32 C27 P1 123.5(14) . . ? C28 C27 P1 122.0(14) . . ? C29 C28 C27 127(2) . . ? C29 C28 H28A 116.7 . . ? C27 C28 H28A 116.7 . . ? C30 C29 C28 116(2) . . ? C30 C29 H29A 121.8 . . ? C28 C29 H29A 121.8 . . ? C31 C30 C29 122(2) . . ? C31 C30 H30A 118.9 . . ? C29 C30 H30A 118.9 . . ? C30 C31 C32 120(2) . . ? C30 C31 H31A 120.2 . . ? C32 C31 H31A 120.2 . . ? C27 C32 C31 120.6(19) . . ? C27 C32 H32A 119.7 . . ? C31 C32 H32A 119.7 . . ? C34 C33 C37 105(2) . . ? C34 C33 Fe2 69.4(13) . . ? C37 C33 Fe2 69.4(12) . . ? C34 C33 H33A 127.6 . . ? C37 C33 H33A 127.6 . . ? Fe2 C33 H33A 125.2 . . ? C35 C34 C33 110(2) . . ? C35 C34 Fe2 74.8(12) . . ? C33 C34 Fe2 70.3(12) . . ? C35 C34 H34A 125.0 . . ? C33 C34 H34A 125.0 . . ? Fe2 C34 H34A 121.5 . . ? C36 C35 C34 107(2) . . ? C36 C35 Fe2 69.7(11) . . ? C34 C35 Fe2 67.0(10) . . ? C36 C35 H35A 126.3 . . ? C34 C35 H35A 126.3 . . ? Fe2 C35 H35A 128.6 . . ? C35 C36 C37 111.5(19) . . ? C35 C36 Fe2 74.2(12) . . ? C37 C36 Fe2 68.5(11) . . ? C35 C36 H36A 124.3 . . ? C37 C36 H36A 124.3 . . ? Fe2 C36 H36A 124.6 . . ? C36 C37 C33 106.1(19) . . ? C36 C37 Fe2 71.8(12) . . ? C33 C37 Fe2 70.1(12) . . ? C36 C37 H37A 127.0 . . ? C33 C37 H37A 127.0 . . ? Fe2 C37 H37A 122.9 . . ? C39 C38 P4 106.4(12) . . ? C39 C38 H38A 110.5 . . ? P4 C38 H38A 110.5 . . ? C39 C38 H38B 110.5 . . ? P4 C38 H38B 110.5 . . ? H38A C38 H38B 108.6 . . ? C40 C39 C38 111.3(9) . . ? C40 C39 P3 116.7(9) . . ? C38 C39 P3 114.1(13) . . ? C40 C39 H39A 104.4 . . ? C38 C39 H39A 104.4 . . ? P3 C39 H39A 104.4 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C46 120.0 . . ? C42 C41 P3 120.2(9) . . ? C46 C41 P3 119.8(9) . . ? C41 C42 C43 120.0 . . ? C41 C42 H42A 120.0 . . ? C43 C42 H42A 120.0 . . ? C42 C43 C44 120.0 . . ? C42 C43 H43A 120.0 . . ? C44 C43 H43A 120.0 . . ? C45 C44 C43 120.0 . . ? C45 C44 H44A 120.0 . . ? C43 C44 H44A 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 H45A 120.0 . . ? C46 C45 H45A 120.0 . . ? C45 C46 C41 120.0 . . ? C45 C46 H46A 120.0 . . ? C41 C46 H46A 120.0 . . ? C48 C47 C52 120.0 . . ? C48 C47 P3 118.7(9) . . ? C52 C47 P3 121.3(9) . . ? C47 C48 C49 120.0 . . ? C47 C48 H48A 120.0 . . ? C49 C48 H48A 120.0 . . ? C48 C49 C50 120.0 . . ? C48 C49 H49A 120.0 . . ? C50 C49 H49A 120.0 . . ? C51 C50 C49 120.0 . . ? C51 C50 H50A 120.0 . . ? C49 C50 H50A 120.0 . . ? C50 C51 C52 120.0 . . ? C50 C51 H51A 120.0 . . ? C52 C51 H51A 120.0 . . ? C51 C52 C47 120.0 . . ? C51 C52 H52A 120.0 . . ? C47 C52 H52A 120.0 . . ? C54 C53 C58 120.0 . . ? C54 C53 P4 120.1(10) . . ? C58 C53 P4 119.3(10) . . ? C53 C54 C55 120.0 . . ? C53 C54 H54A 120.0 . . ? C55 C54 H54A 120.0 . . ? C54 C55 C56 120.0 . . ? C54 C55 H55A 120.0 . . ? C56 C55 H55A 120.0 . . ? C57 C56 C55 120.0 . . ? C57 C56 H56A 120.0 . . ? C55 C56 H56A 120.0 . . ? C56 C57 C58 120.0 . . ? C56 C57 H57A 120.0 . . ? C58 C57 H57A 120.0 . . ? C57 C58 C53 120.0 . . ? C57 C58 H58A 120.0 . . ? C53 C58 H58A 120.0 . . ? C60 C59 C64 120.0 . . ? C60 C59 P4 123.0(9) . . ? C64 C59 P4 116.4(9) . . ? C59 C60 C61 120.0 . . ? C59 C60 H60A 120.0 . . ? C61 C60 H60A 120.0 . . ? C62 C61 C60 120.0 . . ? C62 C61 H61A 120.0 . . ? C60 C61 H61A 120.0 . . ? C61 C62 C63 120.0 . . ? C61 C62 H62A 120.0 . . ? C63 C62 H62A 120.0 . . ? C64 C63 C62 120.0 . . ? C64 C63 H63A 120.0 . . ? C62 C63 H63A 120.0 . . ? C63 C64 C59 120.0 . . ? C63 C64 H64A 120.0 . . ? C59 C64 H64A 120.0 . . ? N2 C65 Fe3 171.9(15) . . ? C70 C66 C67 108.4(18) . . ? C70 C66 Fe3 74.1(9) . . ? C67 C66 Fe3 67.8(10) . . ? C70 C66 H66A 125.8 . . ? C67 C66 H66A 125.8 . . ? Fe3 C66 H66A 123.9 . . ? C68 C67 C66 109.6(18) . . ? C68 C67 Fe3 72.3(10) . . ? C66 C67 Fe3 71.8(11) . . ? C68 C67 H67A 125.2 . . ? C66 C67 H67A 125.2 . . ? Fe3 C67 H67A 122.4 . . ? C67 C68 C69 105.2(17) . . ? C67 C68 Fe3 68.2(10) . . ? C69 C68 Fe3 69.6(9) . . ? C67 C68 H68A 127.4 . . ? C69 C68 H68A 127.4 . . ? Fe3 C68 H68A 126.3 . . ? C70 C69 C68 109.3(15) . . ? C70 C69 Fe3 73.5(9) . . ? C68 C69 Fe3 70.2(9) . . ? C70 C69 H69A 125.4 . . ? C68 C69 H69A 125.4 . . ? Fe3 C69 H69A 122.5 . . ? C66 C70 C69 107.2(16) . . ? C66 C70 Fe3 68.3(8) . . ? C69 C70 Fe3 67.3(8) . . ? C66 C70 H70A 126.4 . . ? C69 C70 H70A 126.4 . . ? Fe3 C70 H70A 129.6 . . ? C72 C71 P5 110.5(10) . . ? C72 C71 H71A 109.6 . . ? P5 C71 H71A 109.6 . . ? C72 C71 H71B 109.6 . . ? P5 C71 H71B 109.6 . . ? H71A C71 H71B 108.1 . . ? C71 C72 P6 108.3(10) . . ? C71 C72 H72A 110.0 . . ? P6 C72 H72A 110.0 . . ? C71 C72 H72B 110.0 . . ? P6 C72 H72B 110.0 . . ? H72A C72 H72B 108.4 . . ? C74 C73 C78 115.7(18) . . ? C74 C73 P6 123.3(15) . . ? C78 C73 P6 121.0(13) . . ? C73 C74 C75 116(2) . . ? C73 C74 H74A 122.2 . . ? C75 C74 H74A 122.2 . . ? C76 C75 C74 123(2) . . ? C76 C75 H75A 118.3 . . ? C74 C75 H75A 118.3 . . ? C77 C76 C75 118(2) . . ? C77 C76 H76A 120.8 . . ? C75 C76 H76A 120.8 . . ? C76 C77 C78 123(2) . . ? C76 C77 H77A 118.3 . . ? C78 C77 H77A 118.3 . . ? C77 C78 C73 123.2(19) . . ? C77 C78 H78A 118.4 . . ? C73 C78 H78A 118.4 . . ? C80 C79 C84 117.2(16) . . ? C80 C79 P6 121.3(14) . . ? C84 C79 P6 121.3(12) . . ? C79 C80 C81 123(2) . . ? C79 C80 H80A 118.5 . . ? C81 C80 H80A 118.5 . . ? C82 C81 C80 119(2) . . ? C82 C81 H81A 120.7 . . ? C80 C81 H81A 120.7 . . ? C81 C82 C83 118(2) . . ? C81 C82 H82A 121.2 . . ? C83 C82 H82A 121.2 . . ? C84 C83 C82 120(2) . . ? C84 C83 H83A 120.2 . . ? C82 C83 H83A 120.2 . . ? C83 C84 C79 123.5(19) . . ? C83 C84 H84A 118.3 . . ? C79 C84 H84A 118.3 . . ? C86 C85 C90 119.7(17) . . ? C86 C85 P5 118.4(13) . . ? C90 C85 P5 121.8(12) . . ? C87 C86 C85 122.8(18) . . ? C87 C86 H86A 118.6 . . ? C85 C86 H86A 118.6 . . ? C86 C87 C88 119.3(18) . . ? C86 C87 H87A 120.4 . . ? C88 C87 H87A 120.4 . . ? C87 C88 C89 118.3(17) . . ? C87 C88 H88A 120.9 . . ? C89 C88 H88A 120.9 . . ? C90 C89 C88 122.6(16) . . ? C90 C89 H89A 118.7 . . ? C88 C89 H89A 118.7 . . ? C89 C90 C85 117.2(16) . . ? C89 C90 H90A 121.4 . . ? C85 C90 H90A 121.4 . . ? C96 C91 C92 119.8(16) . . ? C96 C91 P5 122.0(13) . . ? C92 C91 P5 117.5(13) . . ? C93 C92 C91 117.0(17) . . ? C93 C92 H92A 121.5 . . ? C91 C92 H92A 121.5 . . ? C94 C93 C92 123.5(18) . . ? C94 C93 H93A 118.3 . . ? C92 C93 H93A 118.3 . . ? C95 C94 C93 119(2) . . ? C95 C94 H94A 120.4 . . ? C93 C94 H94A 120.4 . . ? C94 C95 C96 124(2) . . ? C94 C95 H95A 117.9 . . ? C96 C95 H95A 117.9 . . ? C91 C96 C95 114.7(17) . . ? C91 C96 H96A 122.7 . . ? C95 C96 H96A 122.7 . . ? C98 C97 C101 110.3(18) . . ? C98 C97 Fe4 71.4(11) . . ? C101 C97 Fe4 70.9(9) . . ? C98 C97 H97A 124.9 . . ? C101 C97 H97A 124.9 . . ? Fe4 C97 H97A 124.4 . . ? C97 C98 C99 108.4(18) . . ? C97 C98 Fe4 71.6(11) . . ? C99 C98 Fe4 68.9(10) . . ? C97 C98 H98A 125.8 . . ? C99 C98 H98A 125.8 . . ? Fe4 C98 H98A 125.3 . . ? C100 C99 C98 106.8(19) . . ? C100 C99 Fe4 71.5(10) . . ? C98 C99 Fe4 69.9(10) . . ? C100 C99 H99A 126.6 . . ? C98 C99 H99A 126.6 . . ? Fe4 C99 H99A 123.7 . . ? C99 C100 C101 105.9(17) . . ? C99 C100 Fe4 69.0(10) . . ? C101 C100 Fe4 69.8(9) . . ? C99 C100 H10B 127.0 . . ? C101 C100 H10B 127.0 . . ? Fe4 C100 H10B 125.8 . . ? C97 C101 C100 108.5(19) . . ? C97 C101 Fe4 70.2(11) . . ? C100 C101 Fe4 70.4(9) . . ? C97 C101 H10C 125.7 . . ? C100 C101 H10C 125.7 . . ? Fe4 C101 H10C 125.3 . . ? C103 C102 P8 115.3(13) . . ? C103 C102 H10D 108.5 . . ? P8 C102 H10D 108.5 . . ? C103 C102 H10E 108.5 . . ? P8 C102 H10E 108.5 . . ? H10D C102 H10E 107.5 . . ? C102 C103 C104 111.0(10) . . ? C102 C103 P7 112.5(13) . . ? C104 C103 P7 115.3(12) . . ? C102 C103 H10F 105.7 . . ? C104 C103 H10F 105.7 . . ? P7 C103 H10F 105.7 . . ? C103 C104 H10G 109.5 . . ? C103 C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? C103 C104 H10I 109.5 . . ? H10G C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? C106 C105 C110 118.4(10) . . ? C106 C105 P7 125.5(11) . . ? C110 C105 P7 116.1(9) . . ? C105 C106 C107 118.7(13) . . ? C105 C106 H10J 120.7 . . ? C107 C106 H10J 120.7 . . ? C108 C107 C106 122.7(13) . . ? C108 C107 H10K 118.7 . . ? C106 C107 H10K 118.7 . . ? C109 C108 C107 118.4(14) . . ? C109 C108 H10L 120.8 . . ? C107 C108 H10L 120.8 . . ? C108 C109 C110 121.9(14) . . ? C108 C109 H10M 119.1 . . ? C110 C109 H10M 119.1 . . ? C109 C110 C105 119.6(12) . . ? C109 C110 H11B 120.2 . . ? C105 C110 H11B 120.2 . . ? C112 C111 C116 115.4(12) . . ? C112 C111 P7 118.6(11) . . ? C116 C111 P7 125.6(11) . . ? C111 C112 C113 124.2(14) . . ? C111 C112 H11C 117.9 . . ? C113 C112 H11C 117.9 . . ? C114 C113 C112 118.7(16) . . ? C114 C113 H11D 120.6 . . ? C112 C113 H11D 120.6 . . ? C113 C114 C115 119.1(17) . . ? C113 C114 H11E 120.4 . . ? C115 C114 H11E 120.4 . . ? C114 C115 C116 120.3(16) . . ? C114 C115 H11F 119.8 . . ? C116 C115 H11F 119.8 . . ? C111 C116 C115 122.0(14) . . ? C111 C116 H11G 119.0 . . ? C115 C116 H11G 119.0 . . ? C122 C117 C118 115.4(13) . . ? C122 C117 P8 119.2(10) . . ? C118 C117 P8 125.4(12) . . ? C117 C118 C119 118.4(15) . . ? C117 C118 H11H 120.8 . . ? C119 C118 H11H 120.8 . . ? C120 C119 C118 119.8(14) . . ? C120 C119 H11I 120.1 . . ? C118 C119 H11I 120.1 . . ? C121 C120 C119 120.8(17) . . ? C121 C120 H12B 119.6 . . ? C119 C120 H12B 119.6 . . ? C120 C121 C122 121.1(17) . . ? C120 C121 H12C 119.5 . . ? C122 C121 H12C 119.5 . . ? C117 C122 C121 124.3(14) . . ? C117 C122 H12D 117.8 . . ? C121 C122 H12D 117.8 . . ? C128 C123 C124 117.7(14) . . ? C128 C123 P8 119.9(14) . . ? C124 C123 P8 122.4(14) . . ? C123 C124 C125 115.4(16) . . ? C123 C124 H12E 122.3 . . ? C125 C124 H12E 122.3 . . ? C126 C125 C124 123.0(15) . . ? C126 C125 H12F 118.5 . . ? C124 C125 H12F 118.5 . . ? C125 C126 C127 120.7(14) . . ? C125 C126 H12G 119.7 . . ? C127 C126 H12G 119.7 . . ? C126 C127 C128 117.2(15) . . ? C126 C127 H12H 121.4 . . ? C128 C127 H12H 121.4 . . ? C123 C128 C127 125.9(15) . . ? C123 C128 H12I 117.1 . . ? C127 C128 H12I 117.1 . . ? O1 C129 C130 121.6(12) . . ? O1 C129 H12J 106.9 . . ? C130 C129 H12J 106.9 . . ? O1 C129 H12K 106.9 . . ? C130 C129 H12K 106.9 . . ? H12J C129 H12K 106.7 . . ? C129 C130 H13B 109.5 . . ? C129 C130 H13C 109.5 . . ? H13B C130 H13C 109.5 . . ? C129 C130 H13D 109.5 . . ? H13B C130 H13D 109.5 . . ? H13C C130 H13D 109.5 . . ? O1 C131 C132 113.4(11) . . ? O1 C131 H13E 108.9 . . ? C132 C131 H13E 108.9 . . ? O1 C131 H13F 108.9 . . ? C132 C131 H13F 108.9 . . ? H13E C131 H13F 107.7 . . ? C131 C132 H13G 109.5 . . ? C131 C132 H13H 109.5 . . ? H13G C132 H13H 109.5 . . ? C131 C132 H13I 109.5 . . ? H13G C132 H13I 109.5 . . ? H13H C132 H13I 109.5 . . ? _diffrn_measured_fraction_theta_max 0.903 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.903 _refine_diff_density_max 0.555 _refine_diff_density_min -0.604 _refine_diff_density_rms 0.073 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_a _database_code_depnum_ccdc_archive 'CCDC 937176' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H70 F6 Fe2 N O P5' _chemical_formula_weight 1297.80 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 12.061(15) _cell_length_b 12.350(13) _cell_length_c 23.73(3) _cell_angle_alpha 74.95(5) _cell_angle_beta 77.34(5) _cell_angle_gamma 66.64(4) _cell_volume 3107(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5229 _cell_measurement_theta_min 3.0406 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Block _exptl_crystal_colour dark-brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1348 _exptl_absorpt_coefficient_mu 0.658 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.5770 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Saturn70 _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14773 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_av_sigmaI/netI 0.0843 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13208 _reflns_number_gt 8808 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_cell_refinement 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_data_reduction 'CrystalClear (Rigaku/MSC Inc., 2005)' _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. Simu, dfix, sadi and flat instructions were applied to the disordered region to obtain a better structural model. ; _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^)+(0.0500P)^2^+12.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.12(4) _refine_ls_number_reflns 13208 _refine_ls_number_parameters 1442 _refine_ls_number_restraints 415 _refine_ls_R_factor_all 0.1079 _refine_ls_R_factor_gt 0.0785 _refine_ls_wR_factor_ref 0.1900 _refine_ls_wR_factor_gt 0.1685 _refine_ls_goodness_of_fit_ref 0.891 _refine_ls_restrained_S_all 0.916 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.68466(18) 0.39369(19) 0.36718(8) 0.0516(6) Uani 1 1 d . . . Fe2 Fe 0.5066(2) 0.4325(2) 0.57294(9) 0.0569(6) Uani 1 1 d . . . Fe3 Fe 0.12945(19) 0.18152(19) 0.81461(9) 0.0521(6) Uani 1 1 d . . . Fe4 Fe -0.05002(16) 0.22065(17) 1.02033(8) 0.0464(6) Uani 1 1 d . . . P1 P 0.8419(4) 0.2364(4) 0.39849(18) 0.0553(11) Uani 1 1 d . . . P2 P 0.8094(4) 0.4916(4) 0.34714(19) 0.0546(11) Uani 1 1 d . . . P3 P 0.6011(5) 0.5369(5) 0.5888(2) 0.0600(12) Uani 1 1 d . . . P4 P 0.3572(5) 0.6026(5) 0.5515(2) 0.0711(14) Uani 1 1 d . . . P5 P 0.0330(5) 0.0769(5) 0.7991(2) 0.0630(13) Uani 1 1 d . . . P6 P 0.2793(4) 0.0101(4) 0.8366(2) 0.0576(12) Uani 1 1 d . . . P7 P -0.1771(4) 0.1245(4) 1.04116(19) 0.0516(11) Uani 1 1 d . . . P8 P -0.2068(3) 0.3774(4) 0.98883(18) 0.0468(10) Uani 1 1 d . . . P9 P 0.3264(5) 0.1369(5) 0.4537(2) 0.0859(17) Uani 1 1 d DU . . P10 P 0.3103(4) 0.4795(4) 0.9341(2) 0.0793(16) Uani 1 1 d DU . . F1 F 0.3226(15) 0.0289(12) 0.4329(7) 0.184(6) Uani 1 1 d DU . . F2 F 0.3377(13) 0.2463(10) 0.4703(6) 0.151(5) Uani 1 1 d DU . . F3 F 0.2615(12) 0.2235(12) 0.4002(5) 0.147(5) Uani 1 1 d DU . . F4 F 0.3823(14) 0.0541(13) 0.5110(5) 0.178(6) Uiso 1 1 d DU . . F5 F 0.4565(12) 0.1278(19) 0.4205(8) 0.193(7) Uani 1 1 d DU . . F6 F 0.1987(9) 0.1279(18) 0.4817(7) 0.179(7) Uani 1 1 d DU . . F7 F 0.3234(14) 0.4318(16) 0.8789(5) 0.181(5) Uani 1 1 d DU . . F8 F 0.4356(11) 0.4694(17) 0.8985(7) 0.165(6) Uani 1 1 d DU . . F9 F 0.2349(10) 0.6054(8) 0.9051(5) 0.140(4) Uani 1 1 d DU . . F10 F 0.1859(10) 0.4766(17) 0.9654(9) 0.203(8) Uani 1 1 d DU . . F11 F 0.2952(14) 0.5311(15) 0.9884(5) 0.183(7) Uani 1 1 d DU . . F12 F 0.3866(14) 0.3578(11) 0.9681(7) 0.185(7) Uani 1 1 d DU . . N1 N 0.6321(12) 0.4185(13) 0.4471(6) 0.056(3) Uani 1 1 d . . . N2 N 0.0476(12) 0.1776(12) 0.8941(7) 0.062(4) Uani 1 1 d . . . C1 C 0.5770(15) 0.4398(15) 0.4936(6) 0.052(4) Uani 1 1 d . . . C2 C 0.610(2) 0.485(2) 0.2903(7) 0.082(7) Uani 1 1 d . . . H2A H 0.6300 0.5481 0.2653 0.098 Uiso 1 1 calc R . . C3 C 0.6686(17) 0.3639(19) 0.2877(8) 0.065(5) Uani 1 1 d . . . H3A H 0.7327 0.3335 0.2593 0.078 Uiso 1 1 calc R . . C4 C 0.6178(16) 0.2954(18) 0.3333(7) 0.071(6) Uani 1 1 d . . . H4A H 0.6418 0.2121 0.3417 0.085 Uiso 1 1 calc R . . C5 C 0.5227(17) 0.3766(16) 0.3645(7) 0.068(5) Uani 1 1 d . . . H5A H 0.4731 0.3548 0.3978 0.082 Uiso 1 1 calc R . . C6 C 0.5128(18) 0.4956(18) 0.3384(8) 0.074(6) Uani 1 1 d . . . H6A H 0.4559 0.5659 0.3497 0.089 Uiso 1 1 calc R . . C7 C 0.9487(15) 0.4055(17) 0.3853(8) 0.059(4) Uani 1 1 d . . . H7A H 1.0199 0.3768 0.3571 0.071 Uiso 1 1 calc R . . H7B H 0.9628 0.4556 0.4062 0.071 Uiso 1 1 calc R . . C8 C 0.9210(17) 0.2976(17) 0.4292(8) 0.068(5) Uani 1 1 d . . . H8A H 0.8724 0.3246 0.4647 0.081 Uiso 1 1 calc R . . H8B H 0.9971 0.2352 0.4400 0.081 Uiso 1 1 calc R . . C9 C 0.8778(16) 0.5164(16) 0.2699(8) 0.061(4) Uani 1 1 d . . . C10 C 0.9486(16) 0.4265(16) 0.2433(7) 0.064(5) Uani 1 1 d . . . H10A H 0.9674 0.3484 0.2649 0.077 Uiso 1 1 calc R . . C11 C 0.996(2) 0.444(2) 0.1847(8) 0.102(8) Uani 1 1 d . . . H11A H 1.0612 0.3840 0.1690 0.123 Uiso 1 1 calc R . . C12 C 0.938(2) 0.5621(17) 0.1480(7) 0.084(7) Uani 1 1 d . . . H12A H 0.9517 0.5730 0.1071 0.101 Uiso 1 1 calc R . . C13 C 0.869(2) 0.651(2) 0.1744(8) 0.078(6) Uani 1 1 d . . . H13A H 0.8489 0.7287 0.1527 0.094 Uiso 1 1 calc R . . C14 C 0.8218(19) 0.6341(15) 0.2340(8) 0.076(6) Uani 1 1 d . . . H14A H 0.7580 0.6951 0.2500 0.092 Uiso 1 1 calc R . . C15 C 0.7603(19) 0.6389(18) 0.3649(8) 0.069(5) Uani 1 1 d . . . C16 C 0.833(2) 0.7002(19) 0.3623(10) 0.096(8) Uani 1 1 d . . . H16A H 0.9152 0.6628 0.3495 0.115 Uiso 1 1 calc R . . C17 C 0.802(3) 0.807(2) 0.3760(10) 0.104(9) Uani 1 1 d U . . H17A H 0.8610 0.8395 0.3742 0.125 Uiso 1 1 calc R . . C18 C 0.698(2) 0.861(2) 0.3904(10) 0.098(7) Uani 1 1 d U . . H18A H 0.6754 0.9327 0.4030 0.117 Uiso 1 1 calc R . . C19 C 0.608(2) 0.816(2) 0.3886(9) 0.095(7) Uani 1 1 d . . . H19A H 0.5273 0.8661 0.3955 0.115 Uiso 1 1 calc R . . C20 C 0.630(2) 0.702(2) 0.3771(8) 0.082(7) Uani 1 1 d . . . H20A H 0.5704 0.6717 0.3773 0.099 Uiso 1 1 calc R . . C21 C 0.9559(14) 0.1483(15) 0.3466(7) 0.051(4) Uani 1 1 d . . . C22 C 0.9120(18) 0.1065(18) 0.3120(9) 0.073(6) Uani 1 1 d . . . H22A H 0.8299 0.1181 0.3155 0.088 Uiso 1 1 calc R . . C23 C 1.006(2) 0.041(2) 0.2683(9) 0.107(9) Uani 1 1 d . . . H23A H 0.9833 0.0024 0.2463 0.128 Uiso 1 1 calc R . . C24 C 1.1184(18) 0.035(2) 0.2595(9) 0.078(6) Uani 1 1 d . . . H24A H 1.1723 0.0028 0.2283 0.094 Uiso 1 1 calc R . . C25 C 1.1547(19) 0.077(2) 0.2968(11) 0.093(7) Uani 1 1 d . . . H25A H 1.2369 0.0639 0.2937 0.112 Uiso 1 1 calc R . . C26 C 1.075(2) 0.136(2) 0.3391(9) 0.089(7) Uani 1 1 d . . . H26A H 1.1024 0.1686 0.3624 0.107 Uiso 1 1 calc R . . C27 C 0.8257(16) 0.1158(16) 0.4553(7) 0.056(4) Uani 1 1 d . . . C28 C 0.9186(19) 0.026(2) 0.4790(10) 0.090(7) Uani 1 1 d . . . H28A H 0.9968 0.0258 0.4648 0.108 Uiso 1 1 calc R . . C29 C 0.906(2) -0.069(2) 0.5240(11) 0.097(8) Uani 1 1 d . . . H29A H 0.9716 -0.1232 0.5434 0.117 Uiso 1 1 calc R . . C30 C 0.791(2) -0.081(2) 0.5393(8) 0.086(7) Uani 1 1 d . . . H30A H 0.7811 -0.1471 0.5665 0.103 Uiso 1 1 calc R . . C31 C 0.702(2) 0.0003(17) 0.5150(8) 0.077(6) Uani 1 1 d . . . H31A H 0.6267 -0.0086 0.5252 0.092 Uiso 1 1 calc R . . C32 C 0.710(2) 0.108(2) 0.4717(9) 0.083(6) Uani 1 1 d . . . H32A H 0.6413 0.1670 0.4562 0.100 Uiso 1 1 calc R . . C33 C 0.561(2) 0.2997(19) 0.6484(8) 0.080(6) Uani 1 1 d . . . H33A H 0.6083 0.2942 0.6757 0.096 Uiso 1 1 calc R . . C34 C 0.431(3) 0.360(2) 0.6505(8) 0.104(9) Uani 1 1 d U . . H34A H 0.3818 0.4089 0.6769 0.125 Uiso 1 1 calc R . . C35 C 0.389(2) 0.3312(18) 0.6037(10) 0.082(6) Uani 1 1 d . . . H35A H 0.3093 0.3535 0.5969 0.098 Uiso 1 1 calc R . . C36 C 0.492(2) 0.2655(19) 0.5730(9) 0.079(6) Uani 1 1 d . . . H36A H 0.4945 0.2340 0.5410 0.095 Uiso 1 1 calc R . . C37 C 0.601(2) 0.2516(15) 0.5981(8) 0.081(6) Uani 1 1 d . . . H37A H 0.6814 0.2165 0.5826 0.097 Uiso 1 1 calc R . . C38 C 0.3965(15) 0.7312(16) 0.5512(11) 0.085(6) Uani 1 1 d . . . H38A H 0.3678 0.7953 0.5181 0.102 Uiso 1 1 calc R . . H38B H 0.3605 0.7617 0.5873 0.102 Uiso 1 1 calc R . . C39 C 0.5405(15) 0.6818(15) 0.5456(8) 0.070(4) Uani 1 1 d U . . H39A H 0.5722 0.6760 0.5044 0.083 Uiso 1 1 calc R . . C40 C 0.5752(14) 0.7813(11) 0.5600(6) 0.077(4) Uani 1 1 d . . . H40A H 0.5628 0.8485 0.5277 0.115 Uiso 1 1 calc R . . H40B H 0.6592 0.7485 0.5663 0.115 Uiso 1 1 calc R . . H40C H 0.5247 0.8074 0.5949 0.115 Uiso 1 1 calc R . . C41 C 0.5902(15) 0.5581(18) 0.6637(7) 0.082(6) Uani 1 1 d . . . C42 C 0.4910(18) 0.5583(18) 0.7043(7) 0.086(6) Uani 1 1 d U . . H42A H 0.4300 0.5418 0.6941 0.104 Uiso 1 1 calc R . . C43 C 0.476(2) 0.582(2) 0.7613(9) 0.108(8) Uani 1 1 d U . . H43A H 0.4057 0.5843 0.7878 0.129 Uiso 1 1 calc R . . C44 C 0.566(2) 0.602(2) 0.7746(7) 0.125(11) Uani 1 1 d . . . H44A H 0.5595 0.6145 0.8123 0.150 Uiso 1 1 calc R . . C45 C 0.666(2) 0.604(3) 0.7373(9) 0.146(12) Uani 1 1 d . . . H45A H 0.7241 0.6235 0.7482 0.175 Uiso 1 1 calc R . . C46 C 0.683(2) 0.575(3) 0.6810(10) 0.129(9) Uani 1 1 d U . . H46A H 0.7558 0.5686 0.6561 0.155 Uiso 1 1 calc R . . C47 C 0.7633(9) 0.4953(12) 0.5652(5) 0.088(7) Uani 1 1 d G . . C48 C 0.8343(12) 0.3811(11) 0.5915(6) 0.085(6) Uani 1 1 d G . . H48A H 0.7975 0.3315 0.6182 0.102 Uiso 1 1 calc R . . C49 C 0.9604(11) 0.3412(13) 0.5781(8) 0.104(8) Uani 1 1 d G . . H49A H 1.0080 0.2649 0.5957 0.125 Uiso 1 1 calc R . . C50 C 1.0155(9) 0.4155(18) 0.5383(8) 0.104(9) Uani 1 1 d G . . H50A H 1.0998 0.3888 0.5293 0.125 Uiso 1 1 calc R . . C51 C 0.9444(15) 0.5296(17) 0.5119(7) 0.168(15) Uani 1 1 d GU . . H51A H 0.9812 0.5793 0.4853 0.201 Uiso 1 1 calc R . . C52 C 0.8183(14) 0.5695(12) 0.5254(6) 0.094(7) Uani 1 1 d G . . H52A H 0.7708 0.6459 0.5077 0.112 Uiso 1 1 calc R . . C53 C 0.2123(12) 0.6334(14) 0.6017(5) 0.084(6) Uani 1 1 d G . . C54 C 0.1256(15) 0.5933(15) 0.5933(6) 0.124(10) Uani 1 1 d G . . H54A H 0.1385 0.5578 0.5612 0.149 Uiso 1 1 calc R . . C55 C 0.0197(14) 0.6062(18) 0.6329(8) 0.117(9) Uani 1 1 d GU . . H55A H -0.0383 0.5793 0.6273 0.140 Uiso 1 1 calc R . . C56 C 0.0005(13) 0.6592(19) 0.6809(7) 0.126(10) Uani 1 1 d GU . . H56A H -0.0704 0.6679 0.7074 0.151 Uiso 1 1 calc R . . C57 C 0.0872(16) 0.6993(16) 0.6893(6) 0.136(10) Uani 1 1 d GU . . H57A H 0.0744 0.7348 0.7214 0.164 Uiso 1 1 calc R . . C58 C 0.1932(13) 0.6864(14) 0.6497(6) 0.096(6) Uani 1 1 d GU . . H58A H 0.2512 0.7133 0.6553 0.115 Uiso 1 1 calc R . . C59 C 0.2962(12) 0.6378(13) 0.4830(5) 0.075(6) Uani 1 1 d G . . C60 C 0.2487(14) 0.7556(11) 0.4530(7) 0.095(7) Uani 1 1 d GU . . H60A H 0.2546 0.8177 0.4660 0.114 Uiso 1 1 calc R . . C61 C 0.1925(14) 0.7805(12) 0.4034(7) 0.121(10) Uani 1 1 d G . . H61A H 0.1608 0.8593 0.3833 0.146 Uiso 1 1 calc R . . C62 C 0.1838(14) 0.6877(16) 0.3839(6) 0.122(9) Uani 1 1 d GU . . H62A H 0.1462 0.7044 0.3508 0.146 Uiso 1 1 calc R . . C63 C 0.2313(13) 0.5699(14) 0.4140(6) 0.095(7) Uani 1 1 d GU . . H63A H 0.2254 0.5078 0.4009 0.114 Uiso 1 1 calc R . . C64 C 0.2874(12) 0.5449(10) 0.4635(6) 0.097(8) Uani 1 1 d G . . H64A H 0.3192 0.4661 0.4836 0.117 Uiso 1 1 calc R . . C65 C 0.0092(13) 0.1864(13) 0.9415(6) 0.043(4) Uani 1 1 d . . . C66 C 0.040(2) 0.3660(19) 0.7908(9) 0.073(5) Uani 1 1 d . . . H66A H -0.0401 0.4115 0.8028 0.088 Uiso 1 1 calc R . . C67 C 0.137(2) 0.3414(16) 0.8170(9) 0.072(6) Uani 1 1 d . . . H67A H 0.1335 0.3633 0.8522 0.087 Uiso 1 1 calc R . . C68 C 0.2433(19) 0.2791(18) 0.7850(8) 0.069(5) Uani 1 1 d . . . H68A H 0.3225 0.2530 0.7935 0.083 Uiso 1 1 calc R . . C69 C 0.206(2) 0.264(2) 0.7373(9) 0.081(6) Uani 1 1 d . . . H69A H 0.2584 0.2278 0.7070 0.098 Uiso 1 1 calc R . . C70 C 0.084(3) 0.309(2) 0.7405(10) 0.097(8) Uani 1 1 d . . . H70A H 0.0375 0.3036 0.7155 0.116 Uiso 1 1 calc R . . C71 C 0.093(3) -0.089(2) 0.8339(12) 0.121(9) Uani 1 1 d U . . H71A H 0.0499 -0.1054 0.8728 0.145 Uiso 1 1 calc R . . H71B H 0.0882 -0.1388 0.8095 0.145 Uiso 1 1 calc R . . C72 C 0.206(3) -0.105(2) 0.8362(17) 0.177(15) Uani 1 1 d U . . H72A H 0.2520 -0.1442 0.8033 0.212 Uiso 1 1 calc R . . H72B H 0.2271 -0.1663 0.8713 0.212 Uiso 1 1 calc R . . C73 C 0.4205(15) -0.0168(13) 0.7835(7) 0.066(5) Uani 1 1 d . . . C74 C 0.437(3) -0.053(3) 0.7332(13) 0.169(13) Uani 1 1 d U . . H74A H 0.3760 -0.0694 0.7231 0.202 Uiso 1 1 calc R . . C75 C 0.552(3) -0.066(3) 0.6933(11) 0.191(18) Uani 1 1 d U . . H75A H 0.5664 -0.0967 0.6595 0.229 Uiso 1 1 calc R . . C76 C 0.631(3) -0.034(3) 0.7053(12) 0.167(16) Uani 1 1 d . . . H76A H 0.7023 -0.0402 0.6793 0.200 Uiso 1 1 calc R . . C77 C 0.6155(17) 0.004(2) 0.7509(10) 0.117(10) Uani 1 1 d . . . H77A H 0.6753 0.0258 0.7587 0.140 Uiso 1 1 calc R . . C78 C 0.5106(16) 0.0151(14) 0.7902(7) 0.077(6) Uani 1 1 d . . . H78A H 0.5016 0.0465 0.8233 0.093 Uiso 1 1 calc R . . C79 C 0.3440(13) -0.0239(18) 0.9060(6) 0.075(6) Uani 1 1 d . . . C80 C 0.4059(19) -0.1430(16) 0.9305(8) 0.105(8) Uani 1 1 d . . . H80A H 0.4135 -0.2075 0.9147 0.126 Uiso 1 1 calc R . . C81 C 0.457(2) -0.157(2) 0.9829(9) 0.125(9) Uani 1 1 d . . . H81A H 0.4871 -0.2342 1.0055 0.150 Uiso 1 1 calc R . . C82 C 0.4644(17) -0.0673(19) 1.0000(8) 0.091(6) Uani 1 1 d U . . H82A H 0.5081 -0.0813 1.0306 0.109 Uiso 1 1 calc R . . C83 C 0.4077(13) 0.044(2) 0.9727(7) 0.090(7) Uani 1 1 d . . . H83A H 0.4093 0.1077 0.9858 0.108 Uiso 1 1 calc R . . C84 C 0.3470(13) 0.0677(14) 0.9259(7) 0.076(6) Uani 1 1 d . . . H84A H 0.3080 0.1468 0.9079 0.091 Uiso 1 1 calc R . . C85 C 0.0423(10) 0.0597(13) 0.7229(4) 0.075(6) Uani 1 1 d G . . C86 C -0.0525(10) 0.0509(14) 0.7022(5) 0.082(6) Uani 1 1 d G . . H86A H -0.1261 0.0582 0.7263 0.099 Uiso 1 1 calc R . . C87 C -0.0372(13) 0.0312(17) 0.6454(6) 0.116(8) Uani 1 1 d GU . . H87A H -0.1006 0.0253 0.6316 0.139 Uiso 1 1 calc R . . C88 C 0.0729(15) 0.0203(17) 0.6094(4) 0.136(11) Uani 1 1 d GU . . H88A H 0.0831 0.0071 0.5715 0.163 Uiso 1 1 calc R . . C89 C 0.1676(12) 0.0291(15) 0.6301(5) 0.098(7) Uani 1 1 d G . . H89A H 0.2413 0.0218 0.6060 0.118 Uiso 1 1 calc R . . C90 C 0.1523(10) 0.0488(14) 0.6869(5) 0.095(7) Uani 1 1 d G . . H90A H 0.2157 0.0547 0.7007 0.114 Uiso 1 1 calc R . . C91 C -0.1294(12) 0.1209(14) 0.8228(7) 0.061(5) Uani 1 1 d . . . C92 C -0.211(2) 0.231(2) 0.7974(9) 0.106(8) Uani 1 1 d . . . H92A H -0.1808 0.2826 0.7685 0.128 Uiso 1 1 calc R . . C93 C -0.338(3) 0.265(2) 0.8137(11) 0.126(10) Uani 1 1 d . . . H93A H -0.3894 0.3411 0.7977 0.152 Uiso 1 1 calc R . . C94 C -0.383(3) 0.191(3) 0.8513(12) 0.137(11) Uani 1 1 d U . . H94A H -0.4664 0.2090 0.8586 0.165 Uiso 1 1 calc R . . C95 C -0.3101(15) 0.0903(17) 0.8787(9) 0.091(6) Uani 1 1 d . . . H95A H -0.3425 0.0412 0.9085 0.109 Uiso 1 1 calc R . . C96 C -0.182(2) 0.056(2) 0.8634(8) 0.110(9) Uani 1 1 d . . . H96A H -0.1330 -0.0176 0.8831 0.132 Uiso 1 1 calc R . . C97 C 0.0250(16) 0.3133(18) 1.0556(9) 0.066(5) Uani 1 1 d . . . H97A H 0.0080 0.3957 1.0477 0.080 Uiso 1 1 calc R . . C98 C 0.1149(13) 0.234(2) 1.0254(8) 0.073(6) Uani 1 1 d . . . H98A H 0.1667 0.2540 0.9927 0.088 Uiso 1 1 calc R . . C99 C 0.1182(13) 0.1200(18) 1.0500(8) 0.059(5) Uani 1 1 d . . . H99A H 0.1734 0.0511 1.0367 0.071 Uiso 1 1 calc R . . C100 C 0.0270(18) 0.121(2) 1.0982(9) 0.077(6) Uani 1 1 d U . . H10B H 0.0111 0.0553 1.1230 0.092 Uiso 1 1 calc R . . C101 C -0.0394(19) 0.252(2) 1.1009(7) 0.078(6) Uani 1 1 d . . . H10C H -0.1078 0.2855 1.1267 0.093 Uiso 1 1 calc R . . C102 C -0.2963(17) 0.3152(17) 0.9594(8) 0.057(4) Uani 1 1 d U . . H10D H -0.3748 0.3763 0.9512 0.069 Uiso 1 1 calc R . . H10E H -0.2526 0.2872 0.9233 0.069 Uiso 1 1 calc R . . C103 C -0.3120(17) 0.2169(18) 1.0044(8) 0.064(4) Uani 1 1 d DU . . H10F H -0.3694 0.2576 1.0352 0.077 Uiso 1 1 calc R . . C104 C -0.377(3) 0.145(3) 0.9913(15) 0.296(19) Uani 1 1 d DU . . H10G H -0.4466 0.1982 0.9721 0.444 Uiso 1 1 calc R . . H10H H -0.4030 0.0992 1.0275 0.444 Uiso 1 1 calc R . . H10I H -0.3223 0.0907 0.9662 0.444 Uiso 1 1 calc R . . C105 C -0.1230(17) -0.0259(16) 1.0228(7) 0.056(4) Uani 1 1 d . . . C106 C -0.2130(19) -0.0754(18) 1.0250(9) 0.070(5) Uani 1 1 d . . . H10J H -0.2959 -0.0344 1.0344 0.084 Uiso 1 1 calc R . . C107 C -0.165(2) -0.193(2) 1.0118(11) 0.099(8) Uani 1 1 d U . . H10K H -0.2176 -0.2306 1.0110 0.119 Uiso 1 1 calc R . . C108 C -0.0276(18) -0.2565(16) 0.9989(7) 0.073(5) Uani 1 1 d U . . H10L H 0.0031 -0.3348 0.9923 0.088 Uiso 1 1 calc R . . C109 C 0.050(2) -0.2013(18) 0.9969(9) 0.093(8) Uani 1 1 d U . . H10M H 0.1338 -0.2373 0.9883 0.112 Uiso 1 1 calc R . . C110 C -0.008(2) -0.0834(18) 1.0091(8) 0.069(5) Uani 1 1 d . . . H11B H 0.0435 -0.0423 1.0070 0.083 Uiso 1 1 calc R . . C111 C -0.2292(16) 0.0901(16) 1.1201(6) 0.054(4) Uani 1 1 d . . . C112 C -0.3237(19) 0.193(2) 1.1474(9) 0.089(7) Uani 1 1 d . . . H11C H -0.3560 0.2682 1.1238 0.107 Uiso 1 1 calc R . . C113 C -0.3615(19) 0.176(2) 1.2062(9) 0.082(6) Uani 1 1 d . . . H11D H -0.4094 0.2414 1.2242 0.099 Uiso 1 1 calc R . . C114 C -0.329(2) 0.065(2) 1.2378(10) 0.082(6) Uani 1 1 d U . . H11E H -0.3711 0.0504 1.2750 0.099 Uiso 1 1 calc R . . C115 C -0.233(2) -0.030(2) 1.2167(9) 0.107(8) Uani 1 1 d . . . H11F H -0.1926 -0.1007 1.2416 0.129 Uiso 1 1 calc R . . C116 C -0.2011(19) -0.013(2) 1.1532(8) 0.081(6) Uani 1 1 d . . . H11G H -0.1579 -0.0797 1.1361 0.097 Uiso 1 1 calc R . . C117 C -0.1858(15) 0.5021(14) 0.9318(8) 0.052(4) Uani 1 1 d . . . C118 C -0.0769(14) 0.5160(16) 0.9147(8) 0.060(5) Uani 1 1 d . . . H11H H -0.0111 0.4588 0.9330 0.072 Uiso 1 1 calc R . . C119 C -0.0569(18) 0.603(2) 0.8747(10) 0.085(6) Uani 1 1 d . . . H11I H 0.0211 0.6045 0.8624 0.102 Uiso 1 1 calc R . . C120 C -0.160(2) 0.695(2) 0.8505(10) 0.088(7) Uani 1 1 d . . . H12B H -0.1508 0.7612 0.8234 0.106 Uiso 1 1 calc R . . C121 C -0.271(2) 0.6880(19) 0.8665(10) 0.088(7) Uani 1 1 d . . . H12C H -0.3375 0.7504 0.8505 0.106 Uiso 1 1 calc R . . C122 C -0.2905(19) 0.5945(19) 0.9045(9) 0.081(6) Uani 1 1 d . . . H12D H -0.3670 0.5882 0.9134 0.097 Uiso 1 1 calc R . . C123 C -0.3158(18) 0.4554(16) 1.0421(7) 0.063(5) Uani 1 1 d . . . C124 C -0.2888(16) 0.515(2) 1.0788(8) 0.071(6) Uani 1 1 d . . . H12E H -0.2100 0.5159 1.0709 0.086 Uiso 1 1 calc R . . C125 C -0.3556(19) 0.567(2) 1.1203(10) 0.090(7) Uani 1 1 d . . . H12G H -0.3251 0.5927 1.1451 0.108 Uiso 1 1 calc R . . C126 C -0.482(3) 0.584(3) 1.1261(12) 0.115(9) Uani 1 1 d U . . H12H H -0.5369 0.6310 1.1523 0.138 Uiso 1 1 calc R . . C127 C -0.524(2) 0.536(3) 1.0962(11) 0.102(8) Uani 1 1 d . . . H12I H -0.6041 0.5403 1.1049 0.122 Uiso 1 1 calc R . . C128 C -0.4454(13) 0.4783(17) 1.0507(9) 0.069(5) Uani 1 1 d . . . H12J H -0.4773 0.4545 1.0258 0.083 Uiso 1 1 calc R . . O1 O 0.2436(15) 0.6074(19) 0.2098(10) 0.170(7) Uani 1 1 d DU . . C129 C 0.208(2) 0.518(2) 0.2541(13) 0.166(9) Uani 1 1 d DU . . H12K H 0.1420 0.5061 0.2430 0.200 Uiso 1 1 calc R . . H12L H 0.1805 0.5454 0.2914 0.200 Uiso 1 1 calc R . . C130 C 0.317(3) 0.403(3) 0.2601(13) 0.173(12) Uani 1 1 d DU . . H13B H 0.3080 0.3478 0.2406 0.259 Uiso 1 1 calc R . . H13C H 0.3220 0.3674 0.3010 0.259 Uiso 1 1 calc R . . H13D H 0.3897 0.4186 0.2424 0.259 Uiso 1 1 calc R . . C131 C 0.142(2) 0.722(2) 0.2009(12) 0.166(9) Uani 1 1 d DU . . H13E H 0.1291 0.7680 0.2308 0.199 Uiso 1 1 calc R . . H13F H 0.0671 0.7114 0.1997 0.199 Uiso 1 1 calc R . . C132 C 0.191(2) 0.779(3) 0.1414(12) 0.210(15) Uani 1 1 d DU . . H13G H 0.2335 0.8259 0.1465 0.315 Uiso 1 1 calc R . . H13H H 0.1247 0.8291 0.1193 0.315 Uiso 1 1 calc R . . H13I H 0.2460 0.7166 0.1205 0.315 Uiso 1 1 calc R . . O2 O 0.417(3) 0.013(3) 0.1820(13) 0.240(11) Uani 1 1 d DU . . C133 C 0.476(4) -0.105(3) 0.1676(15) 0.244(14) Uani 1 1 d DU . . H13J H 0.5521 -0.1164 0.1417 0.293 Uiso 1 1 calc R . . H13K H 0.4225 -0.1309 0.1533 0.293 Uiso 1 1 calc R . . C134 C 0.491(3) -0.156(4) 0.2319(14) 0.27(2) Uani 1 1 d DU . . H13L H 0.4539 -0.0922 0.2537 0.406 Uiso 1 1 calc R . . H13M H 0.5756 -0.1942 0.2360 0.406 Uiso 1 1 calc R . . H13N H 0.4514 -0.2139 0.2467 0.406 Uiso 1 1 calc R . . C135 C 0.371(4) 0.093(3) 0.1291(15) 0.224(13) Uani 1 1 d DU . . H13O H 0.2954 0.0868 0.1250 0.269 Uiso 1 1 calc R . . H13P H 0.4293 0.0712 0.0948 0.269 Uiso 1 1 calc R . . C136 C 0.350(3) 0.219(3) 0.134(2) 0.228(16) Uani 1 1 d DU . . H13Q H 0.3595 0.2189 0.1735 0.342 Uiso 1 1 calc R . . H13R H 0.2684 0.2707 0.1267 0.342 Uiso 1 1 calc R . . H13S H 0.4072 0.2478 0.1064 0.342 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0625(14) 0.0595(15) 0.0389(12) -0.0089(11) -0.0036(9) -0.0301(12) Fe2 0.0787(17) 0.0541(15) 0.0416(12) -0.0051(11) 0.0034(11) -0.0361(13) Fe3 0.0599(14) 0.0431(13) 0.0468(13) -0.0051(10) 0.0009(10) -0.0181(11) Fe4 0.0415(12) 0.0472(13) 0.0469(12) -0.0099(11) -0.0050(9) -0.0120(10) P1 0.068(3) 0.049(3) 0.044(2) -0.007(2) -0.0058(18) -0.019(2) P2 0.067(3) 0.054(3) 0.048(2) -0.009(2) -0.0037(19) -0.029(2) P3 0.075(3) 0.059(3) 0.050(3) -0.007(2) -0.011(2) -0.030(2) P4 0.076(3) 0.075(3) 0.069(3) -0.009(3) 0.008(2) -0.047(3) P5 0.081(3) 0.061(3) 0.051(3) -0.008(2) -0.008(2) -0.031(3) P6 0.049(3) 0.037(2) 0.069(3) -0.004(2) 0.000(2) -0.0048(19) P7 0.054(3) 0.050(3) 0.049(2) -0.013(2) -0.0010(18) -0.017(2) P8 0.040(2) 0.050(3) 0.053(2) -0.012(2) -0.0076(16) -0.0170(18) P9 0.081(4) 0.079(4) 0.103(4) -0.004(3) -0.022(3) -0.037(3) P10 0.043(3) 0.071(3) 0.116(4) -0.019(3) -0.010(2) -0.011(2) F1 0.180(10) 0.143(9) 0.243(10) -0.064(8) 0.004(8) -0.073(7) F2 0.190(13) 0.115(9) 0.180(11) -0.059(8) -0.015(9) -0.075(9) F3 0.128(8) 0.166(9) 0.147(7) 0.011(7) -0.059(6) -0.056(7) F5 0.170(10) 0.176(11) 0.205(10) -0.027(8) 0.014(8) -0.061(8) F6 0.048(7) 0.232(16) 0.190(12) 0.018(11) 0.000(7) -0.025(8) F7 0.188(11) 0.210(11) 0.181(9) -0.103(8) -0.034(8) -0.064(9) F8 0.121(8) 0.180(9) 0.155(8) -0.001(7) 0.020(6) -0.054(7) F9 0.127(7) 0.093(6) 0.162(7) 0.014(6) -0.032(6) -0.018(6) F10 0.069(8) 0.211(15) 0.308(17) 0.041(13) 0.003(9) -0.101(9) F11 0.167(12) 0.230(16) 0.134(9) -0.077(10) -0.033(8) -0.019(12) F12 0.167(10) 0.136(9) 0.196(10) 0.017(8) -0.020(8) -0.030(7) N1 0.046(7) 0.058(8) 0.061(8) -0.003(7) -0.009(6) -0.020(6) N2 0.039(7) 0.040(8) 0.089(11) -0.004(7) -0.005(6) -0.004(6) C1 0.070(10) 0.066(11) 0.034(7) -0.011(7) -0.007(6) -0.039(8) C2 0.113(15) 0.109(15) 0.038(7) 0.028(8) -0.034(8) -0.070(12) C3 0.059(11) 0.083(15) 0.062(11) -0.027(11) -0.006(8) -0.027(10) C4 0.082(12) 0.077(13) 0.049(9) -0.023(9) -0.026(8) -0.007(10) C5 0.105(13) 0.060(11) 0.053(9) -0.013(8) 0.005(8) -0.050(10) C6 0.085(13) 0.062(12) 0.061(11) -0.006(10) -0.014(9) -0.014(10) C7 0.051(9) 0.066(10) 0.071(10) -0.028(8) -0.005(7) -0.024(8) C8 0.078(12) 0.064(11) 0.053(9) -0.012(8) -0.013(8) -0.014(9) C9 0.056(9) 0.051(10) 0.066(10) -0.015(8) -0.004(7) -0.010(7) C10 0.068(11) 0.060(11) 0.060(10) 0.003(8) -0.012(8) -0.027(9) C11 0.135(19) 0.100(17) 0.057(11) -0.045(12) 0.001(11) -0.016(14) C12 0.152(18) 0.061(10) 0.030(6) -0.002(6) 0.010(8) -0.045(11) C13 0.104(15) 0.095(15) 0.055(10) -0.016(10) 0.001(9) -0.062(13) C14 0.115(15) 0.034(8) 0.072(11) -0.005(8) -0.040(10) -0.007(9) C15 0.083(14) 0.062(12) 0.056(11) 0.001(9) -0.007(9) -0.030(11) C16 0.14(2) 0.050(11) 0.093(15) -0.017(11) -0.004(13) -0.035(13) C17 0.18(2) 0.097(16) 0.083(12) -0.014(10) -0.014(12) -0.103(17) C18 0.117(11) 0.092(10) 0.089(9) -0.030(8) -0.010(8) -0.038(8) C19 0.115(17) 0.103(17) 0.076(12) -0.032(11) 0.007(10) -0.048(14) C20 0.092(15) 0.069(13) 0.065(12) -0.016(10) 0.006(9) -0.014(11) C21 0.044(8) 0.052(9) 0.057(9) -0.021(7) 0.001(6) -0.015(7) C22 0.065(11) 0.067(12) 0.078(11) -0.033(10) 0.005(8) -0.009(9) C23 0.118(18) 0.14(2) 0.068(11) -0.073(13) 0.006(11) -0.028(16) C24 0.059(10) 0.089(13) 0.078(10) -0.040(9) 0.016(7) -0.017(8) C25 0.052(12) 0.078(15) 0.129(18) -0.038(14) 0.008(11) -0.002(10) C26 0.125(18) 0.079(15) 0.067(11) -0.027(11) 0.007(10) -0.045(13) C27 0.067(10) 0.070(12) 0.049(9) -0.019(8) -0.012(7) -0.036(9) C28 0.070(13) 0.085(14) 0.097(14) 0.034(12) -0.025(10) -0.036(11) C29 0.108(19) 0.085(16) 0.112(18) 0.018(13) -0.049(14) -0.054(14) C30 0.116(19) 0.075(14) 0.049(10) 0.008(10) -0.011(10) -0.029(13) C31 0.106(15) 0.050(10) 0.076(12) 0.003(9) -0.016(10) -0.037(10) C32 0.114(17) 0.074(13) 0.069(12) -0.006(10) -0.009(11) -0.047(12) C33 0.128(19) 0.064(13) 0.046(10) 0.012(9) -0.027(10) -0.039(13) C34 0.20(3) 0.071(13) 0.051(10) -0.017(9) 0.034(12) -0.081(16) C35 0.101(17) 0.056(12) 0.091(15) -0.007(11) 0.018(12) -0.051(12) C36 0.123(18) 0.063(12) 0.072(12) -0.005(10) -0.022(12) -0.055(12) C37 0.125(17) 0.033(9) 0.054(10) 0.006(8) -0.001(10) -0.011(9) C38 0.040(8) 0.048(9) 0.164(16) 0.005(10) -0.036(9) -0.016(7) C39 0.063(7) 0.064(7) 0.080(7) -0.002(6) -0.009(5) -0.029(6) C40 0.108(12) 0.047(8) 0.094(9) -0.005(6) -0.027(8) -0.044(8) C41 0.067(12) 0.102(15) 0.072(11) 0.011(10) -0.002(9) -0.046(11) C42 0.108(10) 0.085(10) 0.073(9) -0.024(7) -0.020(7) -0.032(8) C43 0.112(12) 0.112(12) 0.097(10) -0.032(9) -0.001(8) -0.036(9) C44 0.18(2) 0.19(3) 0.053(9) -0.040(11) -0.014(11) -0.11(2) C45 0.18(2) 0.22(3) 0.088(13) -0.091(16) -0.008(14) -0.10(2) C46 0.132(13) 0.139(13) 0.117(12) -0.033(9) -0.009(9) -0.049(9) C47 0.126(18) 0.102(17) 0.046(10) -0.011(11) -0.016(10) -0.052(14) C48 0.049(10) 0.076(13) 0.118(16) -0.029(12) -0.027(10) 0.004(9) C49 0.055(11) 0.091(15) 0.17(2) -0.045(15) -0.033(12) -0.004(10) C50 0.059(11) 0.14(2) 0.133(19) -0.059(16) -0.005(10) -0.033(12) C51 0.17(3) 0.29(4) 0.081(15) -0.01(2) 0.031(16) -0.15(3) C52 0.082(15) 0.117(18) 0.076(13) 0.013(12) 0.006(11) -0.059(14) C53 0.080(14) 0.108(16) 0.056(11) -0.015(11) -0.001(9) -0.031(12) C54 0.095(17) 0.18(3) 0.081(14) 0.008(14) 0.010(11) -0.065(17) C55 0.120(12) 0.116(12) 0.117(12) -0.025(9) 0.001(9) -0.053(9) C56 0.126(13) 0.123(13) 0.123(12) -0.026(9) 0.008(9) -0.051(9) C57 0.127(13) 0.158(13) 0.130(12) -0.055(9) -0.008(9) -0.045(9) C58 0.090(9) 0.102(10) 0.103(9) -0.063(7) 0.002(7) -0.025(7) C59 0.074(12) 0.070(13) 0.086(14) -0.019(11) 0.004(10) -0.035(10) C60 0.097(10) 0.085(10) 0.091(10) -0.006(8) -0.007(7) -0.029(8) C61 0.12(2) 0.075(15) 0.106(18) 0.011(13) -0.033(14) 0.020(13) C62 0.122(12) 0.135(13) 0.097(10) -0.020(9) -0.030(8) -0.028(9) C63 0.093(10) 0.107(11) 0.085(10) -0.023(8) -0.003(8) -0.039(8) C64 0.087(14) 0.16(2) 0.060(11) 0.007(12) 0.000(9) -0.080(14) C65 0.057(8) 0.040(8) 0.024(6) -0.016(6) 0.006(5) -0.008(6) C66 0.095(14) 0.071(13) 0.075(12) -0.001(10) -0.020(10) -0.056(11) C67 0.088(14) 0.045(10) 0.070(12) 0.001(9) 0.004(10) -0.024(9) C68 0.075(13) 0.069(13) 0.054(10) 0.008(9) 0.002(9) -0.032(10) C69 0.085(14) 0.079(13) 0.077(12) 0.018(10) 0.005(9) -0.056(11) C70 0.15(2) 0.083(16) 0.070(14) 0.028(12) -0.026(14) -0.074(17) C71 0.115(12) 0.116(12) 0.117(11) -0.006(8) -0.032(8) -0.028(9) C72 0.17(3) 0.057(14) 0.29(4) -0.039(19) 0.04(3) -0.059(18) C73 0.078(13) 0.044(9) 0.063(10) -0.024(8) 0.007(8) -0.007(9) C74 0.154(15) 0.184(16) 0.170(15) -0.053(10) -0.003(9) -0.061(10) C75 0.16(3) 0.32(4) 0.120(17) -0.17(2) 0.075(17) -0.08(3) C76 0.17(3) 0.15(3) 0.103(18) -0.058(16) 0.064(18) -0.01(2) C77 0.065(12) 0.130(19) 0.135(18) -0.032(14) 0.053(11) -0.045(12) C78 0.071(12) 0.063(11) 0.095(13) -0.047(10) 0.027(9) -0.021(9) C79 0.039(9) 0.100(16) 0.056(10) 0.007(10) 0.000(7) -0.012(9) C80 0.106(15) 0.072(12) 0.085(11) 0.012(9) -0.017(10) 0.007(10) C81 0.16(2) 0.13(2) 0.084(16) 0.017(15) -0.038(15) -0.056(18) C82 0.073(8) 0.108(10) 0.083(9) -0.010(7) -0.020(6) -0.023(7) C83 0.033(7) 0.151(19) 0.072(10) -0.026(11) -0.004(6) -0.018(9) C84 0.056(10) 0.062(11) 0.080(12) -0.031(9) -0.008(8) 0.018(8) C85 0.088(13) 0.084(13) 0.051(9) -0.041(9) -0.011(8) -0.010(10) C86 0.087(11) 0.136(16) 0.061(8) -0.038(9) -0.011(7) -0.066(11) C87 0.102(11) 0.142(12) 0.114(11) -0.020(9) -0.020(8) -0.055(9) C88 0.141(14) 0.143(14) 0.126(13) -0.030(9) -0.021(9) -0.048(10) C89 0.130(17) 0.131(18) 0.053(8) -0.023(9) -0.001(9) -0.070(14) C90 0.134(16) 0.118(16) 0.054(9) -0.035(10) 0.033(9) -0.082(14) C91 0.054(10) 0.063(11) 0.073(12) -0.023(10) -0.006(8) -0.024(9) C92 0.12(2) 0.105(18) 0.102(17) 0.016(14) -0.023(14) -0.061(16) C93 0.20(3) 0.086(16) 0.116(18) -0.015(14) -0.016(17) -0.077(19) C94 0.131(14) 0.148(14) 0.134(14) -0.019(10) -0.014(9) -0.059(10) C95 0.063(12) 0.092(14) 0.113(16) -0.031(12) -0.001(10) -0.021(11) C96 0.091(17) 0.17(3) 0.077(15) -0.026(16) -0.004(12) -0.055(18) C97 0.063(11) 0.068(12) 0.094(13) -0.014(10) -0.026(9) -0.043(9) C98 0.022(7) 0.113(16) 0.087(13) -0.028(12) -0.016(7) -0.016(8) C99 0.024(7) 0.075(13) 0.072(11) 0.000(10) -0.012(6) -0.017(7) C100 0.074(9) 0.088(10) 0.068(9) -0.002(7) -0.010(7) -0.037(8) C101 0.098(15) 0.121(19) 0.039(9) -0.022(11) -0.016(8) -0.056(13) C102 0.073(9) 0.068(10) 0.057(9) -0.009(8) -0.026(7) -0.044(8) C103 0.062(9) 0.073(11) 0.071(10) -0.012(8) -0.012(7) -0.037(8) C104 0.26(3) 0.22(3) 0.27(3) 0.08(3) -0.05(3) -0.01(3) C105 0.077(12) 0.050(10) 0.043(9) -0.018(8) 0.002(8) -0.026(9) C106 0.072(11) 0.060(11) 0.077(12) -0.008(9) -0.010(8) -0.026(9) C107 0.114(12) 0.086(11) 0.104(11) -0.019(9) -0.008(8) -0.045(9) C108 0.096(9) 0.054(7) 0.060(7) -0.012(6) -0.006(6) -0.019(7) C109 0.094(14) 0.060(11) 0.072(11) 0.000(9) 0.031(9) -0.002(10) C110 0.093(14) 0.062(12) 0.061(11) -0.016(9) -0.006(9) -0.035(10) C111 0.078(10) 0.062(10) 0.034(7) -0.007(7) 0.000(6) -0.042(8) C112 0.098(15) 0.101(17) 0.070(12) -0.045(11) 0.028(10) -0.040(13) C113 0.086(14) 0.088(15) 0.084(13) -0.019(12) 0.007(10) -0.050(12) C114 0.091(9) 0.096(10) 0.076(9) -0.015(8) -0.010(7) -0.052(8) C115 0.16(2) 0.078(15) 0.056(12) 0.027(11) -0.013(13) -0.042(15) C116 0.097(14) 0.106(16) 0.052(10) -0.017(10) 0.014(8) -0.060(12) C117 0.053(9) 0.037(8) 0.063(10) -0.006(7) -0.013(7) -0.012(7) C118 0.039(8) 0.055(10) 0.079(12) -0.017(9) -0.003(7) -0.010(7) C119 0.053(10) 0.069(13) 0.117(16) -0.008(12) 0.021(10) -0.028(9) C120 0.13(2) 0.060(13) 0.094(15) -0.002(11) -0.005(14) -0.066(14) C121 0.089(16) 0.056(12) 0.081(14) 0.015(10) -0.017(11) 0.000(11) C122 0.074(13) 0.071(13) 0.095(14) -0.005(11) -0.044(10) -0.013(10) C123 0.088(12) 0.051(10) 0.042(8) 0.003(7) -0.010(7) -0.022(9) C124 0.054(10) 0.111(16) 0.063(10) -0.028(10) 0.002(7) -0.042(10) C125 0.061(12) 0.099(16) 0.107(15) -0.038(13) -0.001(10) -0.019(11) C126 0.125(12) 0.105(12) 0.105(11) -0.038(9) 0.005(9) -0.031(9) C127 0.068(14) 0.14(2) 0.109(16) -0.045(16) 0.014(11) -0.045(14) C128 0.023(7) 0.075(13) 0.103(13) -0.033(11) -0.001(7) -0.007(7) O1 0.090(10) 0.186(16) 0.197(15) -0.003(12) -0.014(10) -0.036(10) C129 0.118(15) 0.20(2) 0.187(18) -0.034(16) -0.017(14) -0.065(14) C130 0.16(2) 0.22(3) 0.155(18) -0.088(18) -0.065(16) -0.04(2) C131 0.104(14) 0.20(2) 0.158(16) -0.027(15) -0.022(14) -0.020(14) C132 0.14(2) 0.23(3) 0.17(2) -0.01(2) -0.052(19) 0.03(2) O2 0.23(2) 0.32(3) 0.193(18) -0.090(19) 0.014(16) -0.12(2) C133 0.24(2) 0.32(3) 0.19(2) -0.10(2) 0.017(19) -0.10(3) C134 0.17(3) 0.30(4) 0.20(3) -0.04(3) 0.08(2) 0.00(3) C135 0.21(2) 0.31(3) 0.18(2) -0.09(2) 0.010(19) -0.12(3) C136 0.14(2) 0.28(4) 0.27(3) -0.08(3) -0.03(2) -0.06(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 N1 1.928(14) . ? Fe1 C5 2.062(19) . ? Fe1 C2 2.064(16) . ? Fe1 C3 2.076(17) . ? Fe1 C4 2.083(18) . ? Fe1 C6 2.110(19) . ? Fe1 P2 2.187(6) . ? Fe1 P1 2.207(5) . ? Fe2 C1 1.883(15) . ? Fe2 C34 2.017(19) . ? Fe2 C37 2.056(17) . ? Fe2 C33 2.112(18) . ? Fe2 C36 2.14(2) . ? Fe2 C35 2.14(2) . ? Fe2 P3 2.170(6) . ? Fe2 P4 2.183(6) . ? Fe3 N2 1.926(15) . ? Fe3 C67 2.03(2) . ? Fe3 C70 2.04(2) . ? Fe3 C68 2.07(2) . ? Fe3 C69 2.070(18) . ? Fe3 C66 2.08(2) . ? Fe3 P5 2.188(6) . ? Fe3 P6 2.197(5) . ? Fe4 C65 1.943(12) . ? Fe4 C99 2.081(15) . ? Fe4 C101 2.087(16) . ? Fe4 C98 2.090(16) . ? Fe4 C100 2.11(2) . ? Fe4 C97 2.115(16) . ? Fe4 P7 2.193(6) . ? Fe4 P8 2.202(5) . ? P1 C27 1.775(19) . ? P1 C8 1.78(2) . ? P1 C21 1.833(15) . ? P2 C15 1.81(2) . ? P2 C9 1.840(19) . ? P2 C7 1.877(17) . ? P3 C39 1.768(17) . ? P3 C47 1.810(12) . ? P3 C41 1.831(17) . ? P4 C59 1.811(12) . ? P4 C38 1.826(19) . ? P4 C53 1.847(12) . ? P5 C91 1.811(14) . ? P5 C85 1.849(9) . ? P5 C71 1.90(3) . ? P6 C73 1.850(15) . ? P6 C79 1.858(15) . ? P6 C72 1.96(3) . ? P7 C103 1.829(18) . ? P7 C111 1.836(15) . ? P7 C105 1.845(17) . ? P8 C123 1.775(18) . ? P8 C117 1.828(18) . ? P8 C102 1.875(15) . ? P9 F1 1.556(9) . ? P9 F3 1.560(8) . ? P9 F2 1.564(8) . ? P9 F5 1.569(9) . ? P9 F6 1.573(8) . ? P9 F4 1.577(9) . ? P10 F9 1.522(8) . ? P10 F7 1.525(8) . ? P10 F11 1.526(8) . ? P10 F10 1.531(8) . ? P10 F12 1.534(8) . ? P10 F8 1.535(8) . ? F7 F8 1.77(2) . ? N1 C1 1.192(18) . ? N2 C65 1.135(17) . ? C2 C3 1.39(3) . ? C2 C6 1.43(3) . ? C2 H2A 0.9300 . ? C3 C4 1.38(3) . ? C3 H3A 0.9300 . ? C4 C5 1.40(2) . ? C4 H4A 0.9300 . ? C5 C6 1.41(3) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 C8 1.57(3) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.32(2) . ? C9 C14 1.46(2) . ? C10 C11 1.38(3) . ? C10 H10A 0.9300 . ? C11 C12 1.47(3) . ? C11 H11A 0.9300 . ? C12 C13 1.30(3) . ? C12 H12A 0.9300 . ? C13 C14 1.40(3) . ? C13 H13A 0.9300 . ? C14 H14A 0.9300 . ? C15 C16 1.35(3) . ? C15 C20 1.45(3) . ? C16 C17 1.33(3) . ? C16 H16A 0.9300 . ? C17 C18 1.18(3) . ? C17 H17A 0.9300 . ? C18 C19 1.41(3) . ? C18 H18A 0.9300 . ? C19 C20 1.42(3) . ? C19 H19A 0.9300 . ? C20 H20A 0.9300 . ? C21 C22 1.36(2) . ? C21 C26 1.36(3) . ? C22 C23 1.49(2) . ? C22 H22A 0.9300 . ? C23 C24 1.30(3) . ? C23 H23A 0.9300 . ? C24 C25 1.35(3) . ? C24 H24A 0.9300 . ? C25 C26 1.37(3) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 C28 1.33(2) . ? C27 C32 1.40(3) . ? C28 C29 1.40(3) . ? C28 H28A 0.9300 . ? C29 C30 1.41(3) . ? C29 H29A 0.9300 . ? C30 C31 1.27(3) . ? C30 H30A 0.9300 . ? C31 C32 1.47(3) . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C33 C37 1.38(3) . ? C33 C34 1.43(3) . ? C33 H33A 0.9300 . ? C34 C35 1.49(3) . ? C34 H34A 0.9300 . ? C35 C36 1.36(3) . ? C35 H35A 0.9300 . ? C36 C37 1.48(3) . ? C36 H36A 0.9300 . ? C37 H37A 0.9300 . ? C38 C39 1.58(2) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.58(2) . ? C39 H39A 0.9800 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.362(19) . ? C41 C46 1.38(2) . ? C42 C43 1.42(2) . ? C42 H42A 0.9300 . ? C43 C44 1.32(2) . ? C43 H43A 0.9300 . ? C44 C45 1.34(3) . ? C44 H44A 0.9300 . ? C45 C46 1.42(2) . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? C47 C48 1.3900 . ? C47 C52 1.3900 . ? C48 C49 1.3900 . ? C48 H48A 0.9300 . ? C49 C50 1.3900 . ? C49 H49A 0.9300 . ? C50 C51 1.3900 . ? C50 H50A 0.9300 . ? C51 C52 1.3900 . ? C51 H51A 0.9300 . ? C52 H52A 0.9300 . ? C53 C54 1.3900 . ? C53 C58 1.3900 . ? C54 C55 1.3900 . ? C54 H54A 0.9300 . ? C55 C56 1.3900 . ? C55 H55A 0.9300 . ? C56 C57 1.3900 . ? C56 H56A 0.9300 . ? C57 C58 1.3900 . ? C57 H57A 0.9300 . ? C58 H58A 0.9300 . ? C59 C60 1.3900 . ? C59 C64 1.3900 . ? C60 C61 1.3900 . ? C60 H60A 0.9300 . ? C61 C62 1.3900 . ? C61 H61A 0.9300 . ? C62 C63 1.3900 . ? C62 H62A 0.9300 . ? C63 C64 1.3900 . ? C63 H63A 0.9300 . ? C64 H64A 0.9300 . ? C66 C67 1.33(3) . ? C66 C70 1.44(3) . ? C66 H66A 0.9300 . ? C67 C68 1.38(3) . ? C67 H67A 0.9300 . ? C68 C69 1.38(3) . ? C68 H68A 0.9300 . ? C69 C70 1.34(3) . ? C69 H69A 0.9300 . ? C70 H70A 0.9300 . ? C71 C72 1.30(3) . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C73 C74 1.33(3) . ? C73 C78 1.345(19) . ? C74 C75 1.47(3) . ? C74 H74A 0.9300 . ? C75 C76 1.27(3) . ? C75 H75A 0.9300 . ? C76 C77 1.24(3) . ? C76 H76A 0.9300 . ? C77 C78 1.379(18) . ? C77 H77A 0.9300 . ? C78 H78A 0.9300 . ? C79 C84 1.35(2) . ? C79 C80 1.39(2) . ? C80 C81 1.45(2) . ? C80 H80A 0.9300 . ? C81 C82 1.32(3) . ? C81 H81A 0.9300 . ? C82 C83 1.33(2) . ? C82 H82A 0.9300 . ? C83 C84 1.367(17) . ? C83 H83A 0.9300 . ? C84 H84A 0.9300 . ? C85 C86 1.3900 . ? C85 C90 1.3900 . ? C86 C87 1.3900 . ? C86 H86A 0.9300 . ? C87 C88 1.3900 . ? C87 H87A 0.9300 . ? C88 C89 1.3900 . ? C88 H88A 0.9300 . ? C89 C90 1.3900 . ? C89 H89A 0.9300 . ? C90 H90A 0.9300 . ? C91 C96 1.31(2) . ? C91 C92 1.40(2) . ? C92 C93 1.41(3) . ? C92 H92A 0.9300 . ? C93 C94 1.30(3) . ? C93 H93A 0.9300 . ? C94 C95 1.30(3) . ? C94 H94A 0.9300 . ? C95 C96 1.42(2) . ? C95 H95A 0.9300 . ? C96 H96A 0.9300 . ? C97 C98 1.35(3) . ? C97 C101 1.42(3) . ? C97 H97A 0.9300 . ? C98 C99 1.36(3) . ? C98 H98A 0.9300 . ? C99 C100 1.40(3) . ? C99 H99A 0.9300 . ? C100 C101 1.51(3) . ? C100 H10B 0.9300 . ? C101 H10C 0.9300 . ? C102 C103 1.44(2) . ? C102 H10D 0.9700 . ? C102 H10E 0.9700 . ? C103 C104 1.520(11) . ? C103 H10F 0.9800 . ? C104 H10G 0.9600 . ? C104 H10H 0.9600 . ? C104 H10I 0.9600 . ? C105 C110 1.30(3) . ? C105 C106 1.43(3) . ? C106 C107 1.42(3) . ? C106 H10J 0.9300 . ? C107 C108 1.53(3) . ? C107 H10K 0.9300 . ? C108 C109 1.34(3) . ? C108 H10L 0.9300 . ? C109 C110 1.42(3) . ? C109 H10M 0.9300 . ? C110 H11B 0.9300 . ? C111 C116 1.26(3) . ? C111 C112 1.51(2) . ? C112 C113 1.36(3) . ? C112 H11C 0.9300 . ? C113 C114 1.33(3) . ? C113 H11D 0.9300 . ? C114 C115 1.40(3) . ? C114 H11E 0.9300 . ? C115 C116 1.45(3) . ? C115 H11F 0.9300 . ? C116 H11G 0.9300 . ? C117 C118 1.35(2) . ? C117 C122 1.47(2) . ? C118 C119 1.30(3) . ? C118 H11H 0.9300 . ? C119 C120 1.43(3) . ? C119 H11I 0.9300 . ? C120 C121 1.34(3) . ? C120 H12B 0.9300 . ? C121 C122 1.33(3) . ? C121 H12C 0.9300 . ? C122 H12D 0.9300 . ? C123 C124 1.44(3) . ? C123 C128 1.45(2) . ? C124 C125 1.27(3) . ? C124 H12E 0.9300 . ? C125 C126 1.43(3) . ? C125 H12G 0.9300 . ? C126 C127 1.31(3) . ? C126 H12H 0.9300 . ? C127 C128 1.41(3) . ? C127 H12I 0.9300 . ? C128 H12J 0.9300 . ? O1 C129 1.440(10) . ? O1 C131 1.461(10) . ? C129 C130 1.508(10) . ? C129 H12K 0.9700 . ? C129 H12L 0.9700 . ? C130 H13B 0.9600 . ? C130 H13C 0.9600 . ? C130 H13D 0.9600 . ? C131 C132 1.511(11) . ? C131 H13E 0.9700 . ? C131 H13F 0.9700 . ? C132 H13G 0.9600 . ? C132 H13H 0.9600 . ? C132 H13I 0.9600 . ? O2 C135 1.444(11) . ? O2 C133 1.446(11) . ? C133 C134 1.512(11) . ? C133 H13J 0.9700 . ? C133 H13K 0.9700 . ? C134 H13L 0.9600 . ? C134 H13M 0.9600 . ? C134 H13N 0.9600 . ? C135 C136 1.512(11) . ? C135 H13O 0.9700 . ? C135 H13P 0.9700 . ? C136 H13Q 0.9600 . ? C136 H13R 0.9600 . ? C136 H13S 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 N1 Fe1 C5 90.6(6) . . ? N1 Fe1 C2 131.7(8) . . ? C5 Fe1 C2 66.2(7) . . ? N1 Fe1 C3 155.8(7) . . ? C5 Fe1 C3 65.2(7) . . ? C2 Fe1 C3 39.2(8) . . ? N1 Fe1 C4 121.0(7) . . ? C5 Fe1 C4 39.6(7) . . ? C2 Fe1 C4 66.4(8) . . ? C3 Fe1 C4 38.8(7) . . ? N1 Fe1 C6 95.2(7) . . ? C5 Fe1 C6 39.4(8) . . ? C2 Fe1 C6 40.2(8) . . ? C3 Fe1 C6 66.2(7) . . ? C4 Fe1 C6 66.9(8) . . ? N1 Fe1 P2 94.8(5) . . ? C5 Fe1 P2 153.5(5) . . ? C2 Fe1 P2 91.3(6) . . ? C3 Fe1 P2 106.6(6) . . ? C4 Fe1 P2 144.2(5) . . ? C6 Fe1 P2 114.2(6) . . ? N1 Fe1 P1 88.4(4) . . ? C5 Fe1 P1 121.1(5) . . ? C2 Fe1 P1 139.9(7) . . ? C3 Fe1 P1 104.1(6) . . ? C4 Fe1 P1 94.4(5) . . ? C6 Fe1 P1 160.0(6) . . ? P2 Fe1 P1 85.0(2) . . ? C1 Fe2 C34 155.3(8) . . ? C1 Fe2 C37 94.8(7) . . ? C34 Fe2 C37 67.2(9) . . ? C1 Fe2 C33 130.6(8) . . ? C34 Fe2 C33 40.5(9) . . ? C37 Fe2 C33 38.6(7) . . ? C1 Fe2 C36 89.4(8) . . ? C34 Fe2 C36 66.0(8) . . ? C37 Fe2 C36 41.4(9) . . ? C33 Fe2 C36 66.2(8) . . ? C1 Fe2 C35 116.7(8) . . ? C34 Fe2 C35 41.8(9) . . ? C37 Fe2 C35 67.3(9) . . ? C33 Fe2 C35 68.1(10) . . ? C36 Fe2 C35 37.0(8) . . ? C1 Fe2 P3 92.4(5) . . ? C34 Fe2 P3 109.4(7) . . ? C37 Fe2 P3 110.6(7) . . ? C33 Fe2 P3 92.0(7) . . ? C36 Fe2 P3 152.0(7) . . ? C35 Fe2 P3 150.8(6) . . ? C1 Fe2 P4 91.8(5) . . ? C34 Fe2 P4 100.5(8) . . ? C37 Fe2 P4 160.9(7) . . ? C33 Fe2 P4 137.6(7) . . ? C36 Fe2 P4 121.0(7) . . ? C35 Fe2 P4 93.7(7) . . ? P3 Fe2 P4 87.0(2) . . ? N2 Fe3 C67 87.9(7) . . ? N2 Fe3 C70 129.7(9) . . ? C67 Fe3 C70 66.4(9) . . ? N2 Fe3 C68 118.8(7) . . ? C67 Fe3 C68 39.4(7) . . ? C70 Fe3 C68 66.4(9) . . ? N2 Fe3 C69 152.4(8) . . ? C67 Fe3 C69 64.6(9) . . ? C70 Fe3 C69 38.1(9) . . ? C68 Fe3 C69 39.1(8) . . ? N2 Fe3 C66 92.6(7) . . ? C67 Fe3 C66 37.9(7) . . ? C70 Fe3 C66 40.9(8) . . ? C68 Fe3 C66 65.3(8) . . ? C69 Fe3 C66 64.5(9) . . ? N2 Fe3 P5 89.8(5) . . ? C67 Fe3 P5 150.6(6) . . ? C70 Fe3 P5 93.3(7) . . ? C68 Fe3 P5 151.2(6) . . ? C69 Fe3 P5 112.7(7) . . ? C66 Fe3 P5 113.1(6) . . ? N2 Fe3 P6 94.3(4) . . ? C67 Fe3 P6 122.3(7) . . ? C70 Fe3 P6 136.0(8) . . ? C68 Fe3 P6 93.8(6) . . ? C69 Fe3 P6 102.3(7) . . ? C66 Fe3 P6 158.7(6) . . ? P5 Fe3 P6 87.1(2) . . ? C65 Fe4 C99 93.3(7) . . ? C65 Fe4 C101 156.3(8) . . ? C99 Fe4 C101 67.0(8) . . ? C65 Fe4 C98 90.7(7) . . ? C99 Fe4 C98 38.2(7) . . ? C101 Fe4 C98 65.8(8) . . ? C65 Fe4 C100 127.1(7) . . ? C99 Fe4 C100 39.0(7) . . ? C101 Fe4 C100 42.1(8) . . ? C98 Fe4 C100 65.6(8) . . ? C65 Fe4 C97 121.0(7) . . ? C99 Fe4 C97 64.1(8) . . ? C101 Fe4 C97 39.4(8) . . ? C98 Fe4 C97 37.6(7) . . ? C100 Fe4 C97 66.6(9) . . ? C65 Fe4 P7 94.9(5) . . ? C99 Fe4 P7 114.3(6) . . ? C101 Fe4 P7 104.9(6) . . ? C98 Fe4 P7 152.3(6) . . ? C100 Fe4 P7 89.8(6) . . ? C97 Fe4 P7 143.8(6) . . ? C65 Fe4 P8 91.4(4) . . ? C99 Fe4 P8 160.2(6) . . ? C101 Fe4 P8 103.1(6) . . ? C98 Fe4 P8 122.5(6) . . ? C100 Fe4 P8 141.5(6) . . ? C97 Fe4 P8 97.1(6) . . ? P7 Fe4 P8 84.4(2) . . ? C27 P1 C8 103.2(8) . . ? C27 P1 C21 98.5(8) . . ? C8 P1 C21 105.9(9) . . ? C27 P1 Fe1 122.7(6) . . ? C8 P1 Fe1 104.0(7) . . ? C21 P1 Fe1 120.5(6) . . ? C15 P2 C9 102.1(9) . . ? C15 P2 C7 102.6(9) . . ? C9 P2 C7 101.3(8) . . ? C15 P2 Fe1 120.7(8) . . ? C9 P2 Fe1 115.9(6) . . ? C7 P2 Fe1 111.8(6) . . ? C39 P3 C47 102.8(7) . . ? C39 P3 C41 106.6(9) . . ? C47 P3 C41 101.4(7) . . ? C39 P3 Fe2 105.7(6) . . ? C47 P3 Fe2 119.1(5) . . ? C41 P3 Fe2 119.6(6) . . ? C59 P4 C38 105.2(9) . . ? C59 P4 C53 98.5(7) . . ? C38 P4 C53 101.0(9) . . ? C59 P4 Fe2 119.1(6) . . ? C38 P4 Fe2 111.8(5) . . ? C53 P4 Fe2 118.8(6) . . ? C91 P5 C85 101.4(7) . . ? C91 P5 C71 102.9(11) . . ? C85 P5 C71 97.8(10) . . ? C91 P5 Fe3 118.6(6) . . ? C85 P5 Fe3 118.5(5) . . ? C71 P5 Fe3 114.5(9) . . ? C73 P6 C79 100.0(8) . . ? C73 P6 C72 108.8(11) . . ? C79 P6 C72 111.5(13) . . ? C73 P6 Fe3 116.3(5) . . ? C79 P6 Fe3 119.0(6) . . ? C72 P6 Fe3 101.3(9) . . ? C103 P7 C111 107.4(9) . . ? C103 P7 C105 106.9(9) . . ? C111 P7 C105 100.5(8) . . ? C103 P7 Fe4 109.1(7) . . ? C111 P7 Fe4 113.7(6) . . ? C105 P7 Fe4 118.4(7) . . ? C123 P8 C117 101.4(8) . . ? C123 P8 C102 102.8(9) . . ? C117 P8 C102 106.5(8) . . ? C123 P8 Fe4 117.7(6) . . ? C117 P8 Fe4 121.4(6) . . ? C102 P8 Fe4 105.3(6) . . ? F1 P9 F3 89.3(8) . . ? F1 P9 F2 175.5(8) . . ? F3 P9 F2 89.2(8) . . ? F1 P9 F5 95.6(10) . . ? F3 P9 F5 93.1(9) . . ? F2 P9 F5 80.3(9) . . ? F1 P9 F6 74.6(10) . . ? F3 P9 F6 86.3(8) . . ? F2 P9 F6 109.5(10) . . ? F5 P9 F6 170.2(12) . . ? F1 P9 F4 92.5(9) . . ? F3 P9 F4 175.4(8) . . ? F2 P9 F4 89.4(8) . . ? F5 P9 F4 91.0(9) . . ? F6 P9 F4 90.0(8) . . ? F9 P10 F7 90.8(8) . . ? F9 P10 F11 87.4(8) . . ? F7 P10 F11 178.2(9) . . ? F9 P10 F10 83.3(8) . . ? F7 P10 F10 102.0(10) . . ? F11 P10 F10 77.9(10) . . ? F9 P10 F12 174.6(9) . . ? F7 P10 F12 94.5(9) . . ? F11 P10 F12 87.2(9) . . ? F10 P10 F12 96.4(10) . . ? F9 P10 F8 99.6(9) . . ? F7 P10 F8 70.8(9) . . ? F11 P10 F8 109.3(10) . . ? F10 P10 F8 172.2(11) . . ? F12 P10 F8 81.5(9) . . ? P10 F7 F8 54.8(5) . . ? P10 F8 F7 54.3(5) . . ? C1 N1 Fe1 166.8(12) . . ? C65 N2 Fe3 169.0(15) . . ? N1 C1 Fe2 166.0(15) . . ? C3 C2 C6 108.1(18) . . ? C3 C2 Fe1 70.9(10) . . ? C6 C2 Fe1 71.7(10) . . ? C3 C2 H2A 126.0 . . ? C6 C2 H2A 126.0 . . ? Fe1 C2 H2A 123.2 . . ? C4 C3 C2 110.1(17) . . ? C4 C3 Fe1 70.9(10) . . ? C2 C3 Fe1 69.9(10) . . ? C4 C3 H3A 125.0 . . ? C2 C3 H3A 125.0 . . ? Fe1 C3 H3A 125.9 . . ? C3 C4 C5 106.3(18) . . ? C3 C4 Fe1 70.3(12) . . ? C5 C4 Fe1 69.4(10) . . ? C3 C4 H4A 126.9 . . ? C5 C4 H4A 126.9 . . ? Fe1 C4 H4A 125.0 . . ? C4 C5 C6 110.5(17) . . ? C4 C5 Fe1 71.0(11) . . ? C6 C5 Fe1 72.1(11) . . ? C4 C5 H5A 124.7 . . ? C6 C5 H5A 124.7 . . ? Fe1 C5 H5A 123.7 . . ? C5 C6 C2 104.9(18) . . ? C5 C6 Fe1 68.5(11) . . ? C2 C6 Fe1 68.2(10) . . ? C5 C6 H6A 127.5 . . ? C2 C6 H6A 127.5 . . ? Fe1 C6 H6A 127.4 . . ? C8 C7 P2 105.2(11) . . ? C8 C7 H7A 110.7 . . ? P2 C7 H7A 110.7 . . ? C8 C7 H7B 110.7 . . ? P2 C7 H7B 110.7 . . ? H7A C7 H7B 108.8 . . ? C7 C8 P1 112.2(12) . . ? C7 C8 H8A 109.2 . . ? P1 C8 H8A 109.2 . . ? C7 C8 H8B 109.2 . . ? P1 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C10 C9 C14 118.8(17) . . ? C10 C9 P2 121.9(15) . . ? C14 C9 P2 116.6(13) . . ? C9 C10 C11 122.3(19) . . ? C9 C10 H10A 118.9 . . ? C11 C10 H10A 118.9 . . ? C10 C11 C12 117.4(19) . . ? C10 C11 H11A 121.3 . . ? C12 C11 H11A 121.3 . . ? C13 C12 C11 117.9(16) . . ? C13 C12 H12A 121.0 . . ? C11 C12 H12A 121.0 . . ? C12 C13 C14 123(2) . . ? C12 C13 H13A 118.5 . . ? C14 C13 H13A 118.5 . . ? C13 C14 C9 116.7(18) . . ? C13 C14 H14A 121.6 . . ? C9 C14 H14A 121.6 . . ? C16 C15 C20 117(2) . . ? C16 C15 P2 125.8(18) . . ? C20 C15 P2 116.9(18) . . ? C17 C16 C15 128(3) . . ? C17 C16 H16A 115.9 . . ? C15 C16 H16A 115.9 . . ? C18 C17 C16 118(3) . . ? C18 C17 H17A 120.8 . . ? C16 C17 H17A 120.8 . . ? C17 C18 C19 121(3) . . ? C17 C18 H18A 119.7 . . ? C19 C18 H18A 119.7 . . ? C18 C19 C20 126(2) . . ? C18 C19 H19A 117.1 . . ? C20 C19 H19A 117.1 . . ? C19 C20 C15 109(2) . . ? C19 C20 H20A 125.4 . . ? C15 C20 H20A 125.4 . . ? C22 C21 C26 122.3(16) . . ? C22 C21 P1 115.8(13) . . ? C26 C21 P1 121.6(14) . . ? C21 C22 C23 114.5(19) . . ? C21 C22 H22A 122.8 . . ? C23 C22 H22A 122.8 . . ? C24 C23 C22 123(2) . . ? C24 C23 H23A 118.6 . . ? C22 C23 H23A 118.6 . . ? C23 C24 C25 118.3(17) . . ? C23 C24 H24A 120.9 . . ? C25 C24 H24A 120.9 . . ? C24 C25 C26 123(2) . . ? C24 C25 H25A 118.7 . . ? C26 C25 H25A 118.7 . . ? C25 C26 C21 119(2) . . ? C25 C26 H26A 120.5 . . ? C21 C26 H26A 120.5 . . ? C28 C27 C32 117.7(19) . . ? C28 C27 P1 124.0(16) . . ? C32 C27 P1 117.9(14) . . ? C27 C28 C29 124(2) . . ? C27 C28 H28A 118.0 . . ? C29 C28 H28A 118.0 . . ? C28 C29 C30 118(2) . . ? C28 C29 H29A 120.8 . . ? C30 C29 H29A 120.8 . . ? C31 C30 C29 118(2) . . ? C31 C30 H30A 120.9 . . ? C29 C30 H30A 120.9 . . ? C30 C31 C32 125(2) . . ? C30 C31 H31A 117.7 . . ? C32 C31 H31A 117.7 . . ? C27 C32 C31 116.2(19) . . ? C27 C32 H32A 121.9 . . ? C31 C32 H32A 121.9 . . ? C37 C33 C34 107(2) . . ? C37 C33 Fe2 68.5(10) . . ? C34 C33 Fe2 66.2(11) . . ? C37 C33 H33A 126.7 . . ? C34 C33 H33A 126.7 . . ? Fe2 C33 H33A 130.1 . . ? C33 C34 C35 109.2(19) . . ? C33 C34 Fe2 73.3(12) . . ? C35 C34 Fe2 73.5(11) . . ? C33 C34 H34A 125.4 . . ? C35 C34 H34A 125.4 . . ? Fe2 C34 H34A 119.5 . . ? C36 C35 C34 105(2) . . ? C36 C35 Fe2 71.4(14) . . ? C34 C35 Fe2 64.7(11) . . ? C36 C35 H35A 127.3 . . ? C34 C35 H35A 127.3 . . ? Fe2 C35 H35A 128.0 . . ? C35 C36 C37 109.8(19) . . ? C35 C36 Fe2 71.6(13) . . ? C37 C36 Fe2 66.4(10) . . ? C35 C36 H36A 125.1 . . ? C37 C36 H36A 125.1 . . ? Fe2 C36 H36A 128.5 . . ? C33 C37 C36 108(2) . . ? C33 C37 Fe2 72.9(11) . . ? C36 C37 Fe2 72.2(11) . . ? C33 C37 H37A 125.9 . . ? C36 C37 H37A 125.9 . . ? Fe2 C37 H37A 120.8 . . ? C39 C38 P4 105.3(12) . . ? C39 C38 H38A 110.7 . . ? P4 C38 H38A 110.7 . . ? C39 C38 H38B 110.7 . . ? P4 C38 H38B 110.7 . . ? H38A C38 H38B 108.8 . . ? C40 C39 C38 106.2(14) . . ? C40 C39 P3 114.7(11) . . ? C38 C39 P3 112.8(12) . . ? C40 C39 H39A 107.6 . . ? C38 C39 H39A 107.6 . . ? P3 C39 H39A 107.6 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C46 117.2(16) . . ? C42 C41 P3 122.0(13) . . ? C46 C41 P3 120.8(13) . . ? C41 C42 C43 123.7(17) . . ? C41 C42 H42A 118.1 . . ? C43 C42 H42A 118.1 . . ? C44 C43 C42 116.1(17) . . ? C44 C43 H43A 121.9 . . ? C42 C43 H43A 121.9 . . ? C43 C44 C45 124.1(15) . . ? C43 C44 H44A 118.0 . . ? C45 C44 H44A 118.0 . . ? C44 C45 C46 120(2) . . ? C44 C45 H45A 120.2 . . ? C46 C45 H45A 120.2 . . ? C41 C46 C45 119(2) . . ? C41 C46 H46A 120.5 . . ? C45 C46 H46A 120.5 . . ? C48 C47 C52 120.0 . . ? C48 C47 P3 115.1(8) . . ? C52 C47 P3 124.9(8) . . ? C49 C48 C47 120.0 . . ? C49 C48 H48A 120.0 . . ? C47 C48 H48A 120.0 . . ? C50 C49 C48 120.0 . . ? C50 C49 H49A 120.0 . . ? C48 C49 H49A 120.0 . . ? C49 C50 C51 120.0 . . ? C49 C50 H50A 120.0 . . ? C51 C50 H50A 120.0 . . ? C52 C51 C50 120.0 . . ? C52 C51 H51A 120.0 . . ? C50 C51 H51A 120.0 . . ? C51 C52 C47 120.0 . . ? C51 C52 H52A 120.0 . . ? C47 C52 H52A 120.0 . . ? C54 C53 C58 120.0 . . ? C54 C53 P4 118.3(9) . . ? C58 C53 P4 121.5(9) . . ? C53 C54 C55 120.0 . . ? C53 C54 H54A 120.0 . . ? C55 C54 H54A 120.0 . . ? C54 C55 C56 120.0 . . ? C54 C55 H55A 120.0 . . ? C56 C55 H55A 120.0 . . ? C57 C56 C55 120.0 . . ? C57 C56 H56A 120.0 . . ? C55 C56 H56A 120.0 . . ? C56 C57 C58 120.0 . . ? C56 C57 H57A 120.0 . . ? C58 C57 H57A 120.0 . . ? C57 C58 C53 120.0 . . ? C57 C58 H58A 120.0 . . ? C53 C58 H58A 120.0 . . ? C60 C59 C64 120.0 . . ? C60 C59 P4 121.5(9) . . ? C64 C59 P4 118.3(9) . . ? C59 C60 C61 120.0 . . ? C59 C60 H60A 120.0 . . ? C61 C60 H60A 120.0 . . ? C62 C61 C60 120.0 . . ? C62 C61 H61A 120.0 . . ? C60 C61 H61A 120.0 . . ? C61 C62 C63 120.0 . . ? C61 C62 H62A 120.0 . . ? C63 C62 H62A 120.0 . . ? C64 C63 C62 120.0 . . ? C64 C63 H63A 120.0 . . ? C62 C63 H63A 120.0 . . ? C63 C64 C59 120.0 . . ? C63 C64 H64A 120.0 . . ? C59 C64 H64A 120.0 . . ? N2 C65 Fe4 172.0(16) . . ? C67 C66 C70 107(2) . . ? C67 C66 Fe3 69.0(13) . . ? C70 C66 Fe3 68.1(12) . . ? C67 C66 H66A 126.6 . . ? C70 C66 H66A 126.6 . . ? Fe3 C66 H66A 127.8 . . ? C66 C67 C68 111(2) . . ? C66 C67 Fe3 73.1(14) . . ? C68 C67 Fe3 71.9(13) . . ? C66 C67 H67A 124.5 . . ? C68 C67 H67A 124.5 . . ? Fe3 C67 H67A 122.1 . . ? C67 C68 C69 105(2) . . ? C67 C68 Fe3 68.7(13) . . ? C69 C68 Fe3 70.5(12) . . ? C67 C68 H68A 127.6 . . ? C69 C68 H68A 127.6 . . ? Fe3 C68 H68A 124.8 . . ? C70 C69 C68 111(2) . . ? C70 C69 Fe3 69.7(12) . . ? C68 C69 Fe3 70.4(12) . . ? C70 C69 H69A 124.3 . . ? C68 C69 H69A 124.3 . . ? Fe3 C69 H69A 127.2 . . ? C69 C70 C66 106(2) . . ? C69 C70 Fe3 72.2(13) . . ? C66 C70 Fe3 71.0(12) . . ? C69 C70 H70A 127.2 . . ? C66 C70 H70A 127.2 . . ? Fe3 C70 H70A 121.5 . . ? C72 C71 P5 101(2) . . ? C72 C71 H71A 111.6 . . ? P5 C71 H71A 111.6 . . ? C72 C71 H71B 111.6 . . ? P5 C71 H71B 111.6 . . ? H71A C71 H71B 109.4 . . ? C71 C72 P6 130(2) . . ? C71 C72 H72A 104.7 . . ? P6 C72 H72A 104.7 . . ? C71 C72 H72B 104.7 . . ? P6 C72 H72B 104.7 . . ? H72A C72 H72B 105.7 . . ? C74 C73 C78 113.9(17) . . ? C74 C73 P6 125.0(18) . . ? C78 C73 P6 120.5(11) . . ? C73 C74 C75 120(2) . . ? C73 C74 H74A 120.0 . . ? C75 C74 H74A 120.0 . . ? C76 C75 C74 120(2) . . ? C76 C75 H75A 120.2 . . ? C74 C75 H75A 120.2 . . ? C77 C76 C75 121(2) . . ? C77 C76 H76A 119.3 . . ? C75 C76 H76A 119.3 . . ? C76 C77 C78 121(2) . . ? C76 C77 H77A 119.5 . . ? C78 C77 H77A 119.5 . . ? C73 C78 C77 123.9(16) . . ? C73 C78 H78A 118.1 . . ? C77 C78 H78A 118.1 . . ? C84 C79 C80 121.4(14) . . ? C84 C79 P6 118.7(13) . . ? C80 C79 P6 119.1(16) . . ? C79 C80 C81 113.9(19) . . ? C79 C80 H80A 123.1 . . ? C81 C80 H80A 123.1 . . ? C82 C81 C80 123.2(19) . . ? C82 C81 H81A 118.4 . . ? C80 C81 H81A 118.4 . . ? C81 C82 C83 118.5(17) . . ? C81 C82 H82A 120.8 . . ? C83 C82 H82A 120.8 . . ? C82 C83 C84 122.5(18) . . ? C82 C83 H83A 118.7 . . ? C84 C83 H83A 118.7 . . ? C79 C84 C83 119.6(14) . . ? C79 C84 H84A 120.2 . . ? C83 C84 H84A 120.2 . . ? C86 C85 C90 120.0 . . ? C86 C85 P5 122.9(6) . . ? C90 C85 P5 117.1(6) . . ? C85 C86 C87 120.0 . . ? C85 C86 H86A 120.0 . . ? C87 C86 H86A 120.0 . . ? C86 C87 C88 120.0 . . ? C86 C87 H87A 120.0 . . ? C88 C87 H87A 120.0 . . ? C89 C88 C87 120.0 . . ? C89 C88 H88A 120.0 . . ? C87 C88 H88A 120.0 . . ? C90 C89 C88 120.0 . . ? C90 C89 H89A 120.0 . . ? C88 C89 H89A 120.0 . . ? C89 C90 C85 120.0 . . ? C89 C90 H90A 120.0 . . ? C85 C90 H90A 120.0 . . ? C96 C91 C92 113.5(16) . . ? C96 C91 P5 125.1(14) . . ? C92 C91 P5 121.4(15) . . ? C91 C92 C93 122.5(18) . . ? C91 C92 H92A 118.8 . . ? C93 C92 H92A 118.8 . . ? C94 C93 C92 120(2) . . ? C94 C93 H93A 120.2 . . ? C92 C93 H93A 120.2 . . ? C93 C94 C95 120(3) . . ? C93 C94 H94A 120.0 . . ? C95 C94 H94A 120.0 . . ? C94 C95 C96 120(2) . . ? C94 C95 H95A 119.8 . . ? C96 C95 H95A 119.8 . . ? C91 C96 C95 123.6(19) . . ? C91 C96 H96A 118.2 . . ? C95 C96 H96A 118.2 . . ? C98 C97 C101 110(2) . . ? C98 C97 Fe4 70.2(11) . . ? C101 C97 Fe4 69.2(9) . . ? C98 C97 H97A 125.1 . . ? C101 C97 H97A 125.1 . . ? Fe4 C97 H97A 127.1 . . ? C97 C98 C99 109.9(19) . . ? C97 C98 Fe4 72.2(9) . . ? C99 C98 Fe4 70.5(10) . . ? C97 C98 H98A 125.1 . . ? C99 C98 H98A 125.1 . . ? Fe4 C98 H98A 123.8 . . ? C98 C99 C100 110.7(19) . . ? C98 C99 Fe4 71.3(9) . . ? C100 C99 Fe4 71.7(10) . . ? C98 C99 H99A 124.6 . . ? C100 C99 H99A 124.6 . . ? Fe4 C99 H99A 124.0 . . ? C99 C100 C101 104.5(19) . . ? C99 C100 Fe4 69.3(10) . . ? C101 C100 Fe4 68.1(10) . . ? C99 C100 H10B 127.8 . . ? C101 C100 H10B 127.8 . . ? Fe4 C100 H10B 126.4 . . ? C97 C101 C100 105.0(18) . . ? C97 C101 Fe4 71.4(10) . . ? C100 C101 Fe4 69.9(10) . . ? C97 C101 H10C 127.5 . . ? C100 C101 H10C 127.5 . . ? Fe4 C101 H10C 123.0 . . ? C103 C102 P8 106.2(11) . . ? C103 C102 H10D 110.5 . . ? P8 C102 H10D 110.5 . . ? C103 C102 H10E 110.5 . . ? P8 C102 H10E 110.5 . . ? H10D C102 H10E 108.7 . . ? C102 C103 C104 118.0(18) . . ? C102 C103 P7 113.9(13) . . ? C104 C103 P7 113.7(17) . . ? C102 C103 H10F 102.9 . . ? C104 C103 H10F 102.9 . . ? P7 C103 H10F 102.9 . . ? C103 C104 H10G 109.5 . . ? C103 C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? C103 C104 H10I 109.5 . . ? H10G C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? C110 C105 C106 122.3(18) . . ? C110 C105 P7 120.6(16) . . ? C106 C105 P7 117.1(14) . . ? C107 C106 C105 114(2) . . ? C107 C106 H10J 122.9 . . ? C105 C106 H10J 122.9 . . ? C106 C107 C108 120(2) . . ? C106 C107 H10K 120.0 . . ? C108 C107 H10K 120.0 . . ? C109 C108 C107 121.0(19) . . ? C109 C108 H10L 119.5 . . ? C107 C108 H10L 119.5 . . ? C108 C109 C110 114(2) . . ? C108 C109 H10M 122.9 . . ? C110 C109 H10M 122.9 . . ? C105 C110 C109 128(2) . . ? C105 C110 H11B 116.0 . . ? C109 C110 H11B 116.0 . . ? C116 C111 C112 116.3(16) . . ? C116 C111 P7 126.6(14) . . ? C112 C111 P7 116.8(14) . . ? C113 C112 C111 120(2) . . ? C113 C112 H11C 119.9 . . ? C111 C112 H11C 119.9 . . ? C114 C113 C112 119(2) . . ? C114 C113 H11D 120.5 . . ? C112 C113 H11D 120.5 . . ? C113 C114 C115 122(2) . . ? C113 C114 H11E 119.0 . . ? C115 C114 H11E 119.0 . . ? C114 C115 C116 115(2) . . ? C114 C115 H11F 122.3 . . ? C116 C115 H11F 122.3 . . ? C111 C116 C115 123(2) . . ? C111 C116 H11G 118.5 . . ? C115 C116 H11G 118.5 . . ? C118 C117 C122 117.5(18) . . ? C118 C117 P8 122.5(13) . . ? C122 C117 P8 119.9(15) . . ? C119 C118 C117 125.2(17) . . ? C119 C118 H11H 117.4 . . ? C117 C118 H11H 117.4 . . ? C118 C119 C120 116.8(18) . . ? C118 C119 H11I 121.6 . . ? C120 C119 H11I 121.6 . . ? C121 C120 C119 120.9(19) . . ? C121 C120 H12B 119.6 . . ? C119 C120 H12B 119.6 . . ? C122 C121 C120 122(2) . . ? C122 C121 H12C 118.9 . . ? C120 C121 H12C 118.9 . . ? C121 C122 C117 117(2) . . ? C121 C122 H12D 121.4 . . ? C117 C122 H12D 121.4 . . ? C124 C123 C128 110.2(16) . . ? C124 C123 P8 124.0(15) . . ? C128 C123 P8 125.5(15) . . ? C125 C124 C123 130(2) . . ? C125 C124 H12E 115.0 . . ? C123 C124 H12E 115.0 . . ? C124 C125 C126 115(2) . . ? C124 C125 H12G 122.5 . . ? C126 C125 H12G 122.5 . . ? C127 C126 C125 123(2) . . ? C127 C126 H12H 118.5 . . ? C125 C126 H12H 118.5 . . ? C126 C127 C128 119(2) . . ? C126 C127 H12I 120.3 . . ? C128 C127 H12I 120.3 . . ? C127 C128 C123 121.2(19) . . ? C127 C128 H12J 119.4 . . ? C123 C128 H12J 119.4 . . ? C129 O1 C131 111.6(14) . . ? O1 C129 C130 109(2) . . ? O1 C129 H12K 110.0 . . ? C130 C129 H12K 110.0 . . ? O1 C129 H12L 110.0 . . ? C130 C129 H12L 110.0 . . ? H12K C129 H12L 108.4 . . ? C129 C130 H13B 109.5 . . ? C129 C130 H13C 109.5 . . ? H13B C130 H13C 109.5 . . ? C129 C130 H13D 109.5 . . ? H13B C130 H13D 109.5 . . ? H13C C130 H13D 109.5 . . ? O1 C131 C132 99(2) . . ? O1 C131 H13E 112.0 . . ? C132 C131 H13E 112.0 . . ? O1 C131 H13F 112.0 . . ? C132 C131 H13F 112.0 . . ? H13E C131 H13F 109.6 . . ? C131 C132 H13G 109.5 . . ? C131 C132 H13H 109.5 . . ? H13G C132 H13H 109.5 . . ? C131 C132 H13I 109.5 . . ? H13G C132 H13I 109.5 . . ? H13H C132 H13I 109.5 . . ? C135 O2 C133 106(3) . . ? O2 C133 C134 88(3) . . ? O2 C133 H13J 113.9 . . ? C134 C133 H13J 113.9 . . ? O2 C133 H13K 113.9 . . ? C134 C133 H13K 113.9 . . ? H13J C133 H13K 111.1 . . ? C133 C134 H13L 109.5 . . ? C133 C134 H13M 109.5 . . ? H13L C134 H13M 109.5 . . ? C133 C134 H13N 109.5 . . ? H13L C134 H13N 109.5 . . ? H13M C134 H13N 109.5 . . ? O2 C135 C136 107(3) . . ? O2 C135 H13O 110.3 . . ? C136 C135 H13O 110.3 . . ? O2 C135 H13P 110.3 . . ? C136 C135 H13P 110.3 . . ? H13O C135 H13P 108.5 . . ? C135 C136 H13Q 109.5 . . ? C135 C136 H13R 109.5 . . ? H13Q C136 H13R 109.5 . . ? C135 C136 H13S 109.5 . . ? H13Q C136 H13S 109.5 . . ? H13R C136 H13S 109.5 . . ? _diffrn_measured_fraction_theta_max 0.848 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.848 _refine_diff_density_max 0.502 _refine_diff_density_min -0.337 _refine_diff_density_rms 0.073