# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Housecroft, Catherine E.' _publ_contact_author_name 'Housecroft, Catherine E.' _publ_contact_author_email Catherine.Housecroft@unibas.ch _publ_section_title ; Towards catenanes using pi-stacking interactions and their influence on the spin-state of a bis (2,2':6',2"-terpyridine)iron(II) ; # Attachment '- SB35.CIF' data_sb35 _database_code_depnum_ccdc_archive 'CCDC 783175' #TrackingRef '- SB35.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '4(C70 H54 N6 O4 Ru), 8(F6 P), 3(C2 H3 N), 2(H2 O)' _chemical_formula_sum 'C286 H229 F48 N27 O18 P8 Ru4' _chemical_formula_weight 5896.02 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) _symmetry_space_group_name_Hall P2yb loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 17.173(3) _cell_length_b 19.832(4) _cell_length_c 19.409(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.86(3) _cell_angle_gamma 90.00 _cell_volume 6607(2) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 42416 _cell_measurement_theta_min 2.93 _cell_measurement_theta_max 54.09 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3002 _exptl_absorpt_coefficient_mu 0.376 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8342 _exptl_absorpt_correction_T_max 0.9925 _exptl_absorpt_process_details '(Blessing, 1951)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 68551 _diffrn_reflns_av_R_equivalents 0.1787 _diffrn_reflns_av_sigmaI/netI 0.1246 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 25.05 _reflns_number_total 23381 _reflns_number_gt 21369 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Stoe IPDS' _computing_cell_refinement 'Stoe IPDS' _computing_data_reduction 'Stoe IPDS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1368P)^2^+3.8124P] 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 SHELXL _refine_ls_extinction_coef 0.0072(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.54(3) _refine_ls_number_reflns 23381 _refine_ls_number_parameters 1890 _refine_ls_number_restraints 46 _refine_ls_R_factor_all 0.0852 _refine_ls_R_factor_gt 0.0798 _refine_ls_wR_factor_ref 0.2246 _refine_ls_wR_factor_gt 0.2164 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.028 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_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 Ru1A Ru 0.51013(3) 0.48083(2) 0.26159(3) 0.05144(16) Uani 1 1 d . . . N1A N 0.5616(4) 0.3973(3) 0.2096(3) 0.0556(14) Uani 1 1 d . . . N2A N 0.5294(4) 0.5195(3) 0.1698(3) 0.0541(13) Uani 1 1 d . . . N3A N 0.4685(4) 0.5812(3) 0.2739(3) 0.0554(13) Uani 1 1 d . . . O1A O 0.6611(4) 0.2826(3) 0.5106(3) 0.0800(16) Uani 1 1 d . . . O2A O 0.3212(4) 0.4899(4) 0.5639(3) 0.0846(17) Uani 1 1 d U . . C1A C 0.7111(7) 0.3301(6) 0.5473(6) 0.096(3) Uani 1 1 d . . . H1A1 H 0.7644 0.3257 0.5315 0.144 Uiso 1 1 calc R . . H1A2 H 0.7104 0.3208 0.5969 0.144 Uiso 1 1 calc R . . H1A3 H 0.6923 0.3761 0.5385 0.144 Uiso 1 1 calc R . . C2A C 0.6470(5) 0.2965(4) 0.4409(5) 0.0696(19) Uani 1 1 d . . . C3A C 0.5896(6) 0.2573(4) 0.4113(5) 0.073(2) Uani 1 1 d . . . H3AA H 0.5654 0.2230 0.4372 0.088 Uiso 1 1 calc R . . C4A C 0.5671(5) 0.2686(4) 0.3421(4) 0.0661(19) Uani 1 1 d . . . H4AA H 0.5295 0.2400 0.3200 0.079 Uiso 1 1 calc R . . C5A C 0.6003(4) 0.3226(4) 0.3052(3) 0.0560(15) Uani 1 1 d . . . C6A C 0.6590(5) 0.3588(4) 0.3376(4) 0.0623(18) Uani 1 1 d . . . H6AA H 0.6825 0.3943 0.3128 0.075 Uiso 1 1 calc R . . C7A C 0.6856(5) 0.3466(4) 0.4046(4) 0.0620(17) Uani 1 1 d . . . H7AA H 0.7280 0.3710 0.4249 0.074 Uiso 1 1 calc R . . C8A C 0.5789(5) 0.3336(4) 0.2333(4) 0.0594(17) Uani 1 1 d . . . C9A C 0.5809(5) 0.2798(4) 0.1859(4) 0.0682(19) Uani 1 1 d . . . H9AA H 0.5899 0.2353 0.2023 0.082 Uiso 1 1 calc R . . C10A C 0.5700(5) 0.2907(4) 0.1171(4) 0.070(2) Uani 1 1 d . . . H10A H 0.5682 0.2539 0.0857 0.083 Uiso 1 1 calc R . . C11A C 0.5615(5) 0.3566(5) 0.0932(5) 0.067(2) Uani 1 1 d . . . H11A H 0.5577 0.3654 0.0451 0.081 Uiso 1 1 calc R . . C12A C 0.5587(5) 0.4093(4) 0.1400(4) 0.0571(16) Uani 1 1 d . . . C13A C 0.5495(4) 0.4775(4) 0.1184(3) 0.0573(15) Uani 1 1 d . . . C14A C 0.5616(5) 0.5041(4) 0.0533(3) 0.0593(17) Uani 1 1 d . . . H14A H 0.5762 0.4749 0.0171 0.071 Uiso 1 1 calc R . . C15A C 0.5528(4) 0.5726(4) 0.0401(3) 0.0561(16) Uani 1 1 d . . . C16A C 0.5653(4) 0.6034(5) -0.0283(4) 0.0630(17) Uani 1 1 d . . . C17A C 0.5500(7) 0.5662(5) -0.0875(4) 0.082(3) Uani 1 1 d . . . H17A H 0.5328 0.5208 -0.0849 0.098 Uiso 1 1 calc R . . C18A C 0.5605(7) 0.5973(6) -0.1518(5) 0.097(3) Uani 1 1 d . . . H18A H 0.5488 0.5728 -0.1929 0.116 Uiso 1 1 calc R . . C19A C 0.5869(7) 0.6615(5) -0.1560(4) 0.091(3) Uani 1 1 d . . . H19A H 0.5962 0.6807 -0.1998 0.109 Uiso 1 1 calc R . . C20A C 0.6005(6) 0.6990(5) -0.0974(4) 0.079(2) Uani 1 1 d . . . H20A H 0.6170 0.7446 -0.1003 0.095 Uiso 1 1 calc R . . C21A C 0.5895(5) 0.6683(4) -0.0321(4) 0.068(2) Uani 1 1 d . . . H21A H 0.5991 0.6934 0.0090 0.082 Uiso 1 1 calc R . . C22A C 0.5280(5) 0.6131(4) 0.0947(3) 0.0609(16) Uani 1 1 d . . . H22A H 0.5193 0.6599 0.0875 0.073 Uiso 1 1 calc R . . C23A C 0.5162(5) 0.5847(4) 0.1591(4) 0.0607(17) Uani 1 1 d . . . C24A C 0.4878(5) 0.6210(3) 0.2178(3) 0.0582(16) Uani 1 1 d . . . C25A C 0.4796(7) 0.6901(4) 0.2178(4) 0.083(3) Uani 1 1 d . . . H25A H 0.4962 0.7161 0.1799 0.099 Uiso 1 1 calc R . . C26A C 0.4470(9) 0.7210(5) 0.2738(5) 0.109(5) Uani 1 1 d . . . H26A H 0.4367 0.7680 0.2734 0.131 Uiso 1 1 calc R . . C27A C 0.4300(6) 0.6826(4) 0.3297(4) 0.075(2) Uani 1 1 d . . . H27A H 0.4115 0.7040 0.3697 0.091 Uiso 1 1 calc R . . C28A C 0.4391(5) 0.6126(4) 0.3296(3) 0.0628(17) Uani 1 1 d . . . C29A C 0.4114(5) 0.5753(4) 0.3897(4) 0.0586(17) Uani 1 1 d . . . C30A C 0.4393(5) 0.5942(4) 0.4550(4) 0.0639(19) Uani 1 1 d . A . H30A H 0.4784 0.6279 0.4595 0.077 Uiso 1 1 calc R . . C31A C 0.4109(5) 0.5647(4) 0.5126(4) 0.0668(19) Uani 1 1 d . . . H31A H 0.4316 0.5766 0.5569 0.080 Uiso 1 1 calc R A . C32A C 0.3515(6) 0.5172(4) 0.5060(4) 0.072(2) Uani 1 1 d . A . C33A C 0.3208(5) 0.4987(4) 0.4413(5) 0.069(2) Uani 1 1 d . . . H33A H 0.2800 0.4665 0.4370 0.083 Uiso 1 1 calc R A . C34A C 0.3516(5) 0.5288(4) 0.3828(4) 0.0633(18) Uani 1 1 d . A . H34A H 0.3313 0.5172 0.3382 0.076 Uiso 1 1 calc R . . C35A C 0.2695(11) 0.4327(8) 0.5571(11) 0.088(6) Uani 0.54(2) 1 d PU A 1 H35A H 0.2588 0.4148 0.6029 0.131 Uiso 0.54(2) 1 calc PR A 1 H35B H 0.2940 0.3976 0.5296 0.131 Uiso 0.54(2) 1 calc PR A 1 H35C H 0.2205 0.4468 0.5341 0.131 Uiso 0.54(2) 1 calc PR A 1 C35' C 0.3436(15) 0.5174(13) 0.6350(9) 0.096(8) Uani 0.46(2) 1 d P A 2 H35G H 0.3973 0.5043 0.6473 0.144 Uiso 0.46(2) 1 calc PR A 2 H35H H 0.3084 0.4989 0.6690 0.144 Uiso 0.46(2) 1 calc PR A 2 H35I H 0.3396 0.5667 0.6346 0.144 Uiso 0.46(2) 1 calc PR A 2 N4A N 0.4039(4) 0.4303(3) 0.2363(3) 0.0539(13) Uani 1 1 d . . . N5A N 0.4884(4) 0.4347(3) 0.3492(3) 0.0561(14) Uani 1 1 d . . . N6A N 0.6056(4) 0.5152(3) 0.3256(3) 0.0544(13) Uani 1 1 d . . . O3A O 0.3280(4) 0.6579(3) 0.0041(3) 0.0767(15) Uani 1 1 d . . . O4A O 0.7694(4) 0.6303(3) 0.0523(3) 0.0786(16) Uani 1 1 d . . . C36A C 0.3037(7) 0.7211(5) 0.0316(5) 0.088(3) Uani 1 1 d . . . H36A H 0.2600 0.7138 0.0620 0.131 Uiso 1 1 calc R . . H36B H 0.2872 0.7511 -0.0062 0.131 Uiso 1 1 calc R . . H36C H 0.3472 0.7417 0.0579 0.131 Uiso 1 1 calc R . . C37A C 0.3352(5) 0.6055(4) 0.0495(4) 0.0638(16) Uani 1 1 d . . . C38A C 0.3577(5) 0.5429(4) 0.0207(4) 0.070(2) Uani 1 1 d . . . H38A H 0.3666 0.5399 -0.0272 0.084 Uiso 1 1 calc R . . C39A C 0.3664(5) 0.4880(4) 0.0604(4) 0.0650(17) Uani 1 1 d . . . H39A H 0.3792 0.4464 0.0394 0.078 Uiso 1 1 calc R . . C40A C 0.3572(4) 0.4899(4) 0.1320(3) 0.0588(16) Uani 1 1 d . . . C41A C 0.3329(5) 0.5521(4) 0.1603(4) 0.0652(19) Uani 1 1 d . . . H41A H 0.3235 0.5553 0.2081 0.078 Uiso 1 1 calc R . . C42A C 0.3227(5) 0.6085(4) 0.1181(4) 0.0664(17) Uani 1 1 d . . . H42A H 0.3068 0.6499 0.1378 0.080 Uiso 1 1 calc R . . C43A C 0.3587(5) 0.4296(4) 0.1766(4) 0.0583(16) Uani 1 1 d . . . C44A C 0.3111(6) 0.3762(4) 0.1589(4) 0.070(2) Uani 1 1 d . . . H44A H 0.2849 0.3744 0.1151 0.083 Uiso 1 1 calc R . . C45A C 0.3024(5) 0.3250(4) 0.2063(4) 0.070(2) Uani 1 1 d . . . H45A H 0.2703 0.2875 0.1942 0.084 Uiso 1 1 calc R . . C46A C 0.3378(5) 0.3267(4) 0.2687(4) 0.0656(19) Uani 1 1 d . . . H46A H 0.3291 0.2926 0.3020 0.079 Uiso 1 1 calc R . . C47A C 0.3893(5) 0.3817(4) 0.2830(3) 0.0559(16) Uani 1 1 d . . . C48A C 0.4299(4) 0.3891(4) 0.3499(4) 0.0544(16) Uani 1 1 d . . . C49A C 0.4144(5) 0.3547(4) 0.4102(4) 0.0639(19) Uani 1 1 d . . . H49A H 0.3759 0.3204 0.4101 0.077 Uiso 1 1 calc R . . C50A C 0.4565(5) 0.3712(4) 0.4720(4) 0.0582(17) Uani 1 1 d . . . C51A C 0.4369(6) 0.3403(4) 0.5384(4) 0.077(2) Uani 1 1 d . . . C52A C 0.4501(7) 0.3782(5) 0.5990(4) 0.081(3) Uani 1 1 d . . . H52A H 0.4754 0.4207 0.5972 0.097 Uiso 1 1 calc R . . C53A C 0.4259(8) 0.3529(5) 0.6617(5) 0.100(4) Uani 1 1 d . . . H53A H 0.4320 0.3793 0.7024 0.120 Uiso 1 1 calc R . . C54A C 0.3932(12) 0.2900(7) 0.6648(6) 0.141(7) Uani 1 1 d . . . H54A H 0.3745 0.2735 0.7071 0.170 Uiso 1 1 calc R . . C55A C 0.3878(12) 0.2513(7) 0.6075(6) 0.152(8) Uani 1 1 d . . . H55A H 0.3687 0.2065 0.6105 0.182 Uiso 1 1 calc R . . C56A C 0.4104(10) 0.2771(5) 0.5428(5) 0.113(5) Uani 1 1 d . . . H56A H 0.4068 0.2495 0.5028 0.136 Uiso 1 1 calc R . . C57A C 0.5160(5) 0.4188(4) 0.4677(4) 0.0627(18) Uani 1 1 d . . . H57A H 0.5473 0.4294 0.5075 0.075 Uiso 1 1 calc R . . C58A C 0.5298(4) 0.4504(4) 0.4060(3) 0.0518(14) Uani 1 1 d . . . C59A C 0.5928(5) 0.4982(4) 0.3952(4) 0.0632(18) Uani 1 1 d . . . C60A C 0.6343(5) 0.5275(4) 0.4475(4) 0.0615(17) Uani 1 1 d . . . H60A H 0.6223 0.5173 0.4938 0.074 Uiso 1 1 calc R . . C61A C 0.6945(5) 0.5724(5) 0.4344(4) 0.074(2) Uani 1 1 d . . . H61A H 0.7245 0.5923 0.4710 0.088 Uiso 1 1 calc R . . C62A C 0.7093(5) 0.5872(4) 0.3660(4) 0.0670(19) Uani 1 1 d . . . H62A H 0.7494 0.6180 0.3551 0.080 Uiso 1 1 calc R . . C63A C 0.6659(5) 0.5571(4) 0.3145(3) 0.0597(17) Uani 1 1 d . . . C64A C 0.6851(4) 0.5764(4) 0.2426(4) 0.0573(16) Uani 1 1 d . . . C65A C 0.7068(4) 0.5290(4) 0.1942(4) 0.0595(17) Uani 1 1 d . . . H65A H 0.7023 0.4824 0.2048 0.071 Uiso 1 1 calc R . . C66A C 0.7344(5) 0.5475(4) 0.1317(4) 0.0630(18) Uani 1 1 d . . . H66A H 0.7490 0.5145 0.0991 0.076 Uiso 1 1 calc R . . C67A C 0.7408(5) 0.6168(5) 0.1165(4) 0.078(2) Uani 1 1 d . . . C68A C 0.7228(6) 0.6656(5) 0.1636(5) 0.081(2) Uani 1 1 d . . . H68A H 0.7294 0.7122 0.1539 0.097 Uiso 1 1 calc R . . C69A C 0.6944(5) 0.6437(4) 0.2266(5) 0.070(2) Uani 1 1 d . . . H69A H 0.6810 0.6765 0.2598 0.084 Uiso 1 1 calc R . . C70A C 0.7813(7) 0.6996(6) 0.0368(6) 0.097(3) Uani 1 1 d . . . H70A H 0.7380 0.7263 0.0539 0.146 Uiso 1 1 calc R . . H70B H 0.7839 0.7054 -0.0132 0.146 Uiso 1 1 calc R . . H70C H 0.8303 0.7149 0.0590 0.146 Uiso 1 1 calc R . . Ru1B Ru -0.00452(3) 0.61036(3) -0.24865(2) 0.05118(16) Uani 1 1 d . . . N1B N -0.0626(4) 0.6923(3) -0.1985(3) 0.0546(13) Uani 1 1 d . . . N2B N -0.0188(4) 0.5726(3) -0.1552(3) 0.0539(13) Uani 1 1 d . B . N3B N 0.0470(4) 0.5136(3) -0.2584(3) 0.0582(14) Uani 1 1 d . . . O1B O -0.1868(8) 0.8021(6) -0.4925(5) 0.150(4) Uani 1 1 d DU . . O2B O 0.1745(4) 0.6093(3) -0.5553(3) 0.0772(15) Uani 1 1 d . . . C1B C -0.1775(18) 0.8546(12) -0.5269(10) 0.123(11) Uani 0.51(2) 1 d PD B 1 H1B1 H -0.1920 0.8459 -0.5753 0.184 Uiso 0.51(2) 1 calc PR B 1 H1B2 H -0.1228 0.8685 -0.5232 0.184 Uiso 0.51(2) 1 calc PR B 1 H1B3 H -0.2105 0.8905 -0.5091 0.184 Uiso 0.51(2) 1 calc PR B 1 C1B' C -0.2005(16) 0.7617(14) -0.5437(12) 0.104(8) Uani 0.49(2) 1 d PU B 2 H1B4 H -0.1920 0.7855 -0.5871 0.157 Uiso 0.49(2) 1 calc PR B 2 H1B5 H -0.2546 0.7461 -0.5430 0.157 Uiso 0.49(2) 1 calc PR B 2 H1B6 H -0.1654 0.7228 -0.5400 0.157 Uiso 0.49(2) 1 calc PR B 2 C2B C -0.1595(8) 0.7921(5) -0.4296(5) 0.098(4) Uani 1 1 d . B . C3B C -0.1071(7) 0.8325(4) -0.3978(4) 0.081(3) Uani 1 1 d . . . H3BA H -0.0885 0.8710 -0.4214 0.098 Uiso 1 1 calc R B . C4B C -0.0793(6) 0.8193(4) -0.3307(4) 0.0675(19) Uani 1 1 d . B . H4BA H -0.0411 0.8480 -0.3098 0.081 Uiso 1 1 calc R . . C5B C -0.1072(5) 0.7645(4) -0.2944(4) 0.0589(16) Uani 1 1 d . . . C6B C -0.1661(5) 0.7254(4) -0.3251(4) 0.0619(18) Uani 1 1 d . B . H6BA H -0.1882 0.6893 -0.3001 0.074 Uiso 1 1 calc R . . C7B C -0.1923(7) 0.7385(5) -0.3906(5) 0.091(3) Uani 1 1 d . . . H7BA H -0.2330 0.7118 -0.4107 0.110 Uiso 1 1 calc R B . C8B C -0.0833(4) 0.7534(4) -0.2215(4) 0.0581(16) Uani 1 1 d . B . C9B C -0.0928(6) 0.8073(4) -0.1761(4) 0.069(2) Uani 1 1 d . . . H9BA H -0.1048 0.8509 -0.1937 0.083 Uiso 1 1 calc R B . C10B C -0.0851(6) 0.7978(5) -0.1079(5) 0.080(2) Uani 1 1 d . B . H10B H -0.0901 0.8350 -0.0774 0.096 Uiso 1 1 calc R . . C11B C -0.0699(6) 0.7342(5) -0.0816(4) 0.070(2) Uani 1 1 d . . . H11B H -0.0654 0.7264 -0.0333 0.084 Uiso 1 1 calc R B . C12B C -0.0615(5) 0.6826(4) -0.1282(4) 0.0570(16) Uani 1 1 d . B . C13B C -0.0469(4) 0.6117(4) -0.1052(3) 0.0558(14) Uani 1 1 d . . . C14B C -0.0604(5) 0.5860(4) -0.0406(4) 0.0612(17) Uani 1 1 d . B . H14B H -0.0812 0.6141 -0.0061 0.073 Uiso 1 1 calc R . . C15B C -0.0434(5) 0.5188(4) -0.0264(4) 0.0597(17) Uani 1 1 d . . . C16B C -0.0581(4) 0.4900(5) 0.0421(4) 0.0644(19) Uani 1 1 d . B . C17B C -0.0596(6) 0.5278(6) 0.1002(4) 0.079(2) Uani 1 1 d . . . H17B H -0.0512 0.5751 0.0971 0.095 Uiso 1 1 calc R B . C18B C -0.0729(7) 0.4994(5) 0.1644(4) 0.085(3) Uani 1 1 d . B . H18B H -0.0726 0.5269 0.2045 0.102 Uiso 1 1 calc R . . C19B C -0.0864(6) 0.4314(6) 0.1696(5) 0.085(3) Uani 1 1 d . . . H19B H -0.0949 0.4113 0.2131 0.102 Uiso 1 1 calc R B . C20B C -0.0874(7) 0.3935(6) 0.1113(6) 0.095(3) Uani 1 1 d . B . H20B H -0.0974 0.3465 0.1145 0.114 Uiso 1 1 calc R . . C21B C -0.0745(5) 0.4214(5) 0.0473(4) 0.075(2) Uani 1 1 d . . . H21B H -0.0767 0.3940 0.0071 0.090 Uiso 1 1 calc R B . C22B C -0.0120(4) 0.4802(5) -0.0779(3) 0.0619(16) Uani 1 1 d . B . H22B H 0.0016 0.4345 -0.0690 0.074 Uiso 1 1 calc R . . C23B C -0.0001(5) 0.5073(4) -0.1422(4) 0.0613(17) Uani 1 1 d . . . C24B C 0.0354(5) 0.4743(4) -0.2010(4) 0.0626(17) Uani 1 1 d . B . C25B C 0.0540(6) 0.4065(4) -0.1988(5) 0.079(3) Uani 1 1 d . . . H25B H 0.0456 0.3810 -0.1583 0.094 Uiso 1 1 calc R B . C26B C 0.0844(7) 0.3764(5) -0.2551(5) 0.098(4) Uani 1 1 d . B . H26B H 0.0939 0.3292 -0.2550 0.118 Uiso 1 1 calc R . . C27B C 0.1009(7) 0.4135(5) -0.3105(5) 0.091(3) Uani 1 1 d . . . H27B H 0.1264 0.3937 -0.3482 0.109 Uiso 1 1 calc R B . C28B C 0.0802(5) 0.4817(5) -0.3123(4) 0.0686(18) Uani 1 1 d . B . C29B C 0.1023(5) 0.5208(4) -0.3744(4) 0.0607(17) Uani 1 1 d . . . C30B C 0.0735(5) 0.4998(4) -0.4386(4) 0.065(2) Uani 1 1 d . B . H30B H 0.0357 0.4649 -0.4418 0.078 Uiso 1 1 calc R . . C31B C 0.1002(5) 0.5301(4) -0.4982(4) 0.069(2) Uani 1 1 d . . . H31B H 0.0814 0.5148 -0.5420 0.083 Uiso 1 1 calc R B . C32B C 0.1532(5) 0.5816(4) -0.4946(4) 0.0639(18) Uani 1 1 d . B . C33B C 0.1831(5) 0.6028(4) -0.4305(4) 0.0669(18) Uani 1 1 d . . . H33B H 0.2205 0.6381 -0.4276 0.080 Uiso 1 1 calc R B . C34B C 0.1577(5) 0.5718(4) -0.3708(4) 0.0665(19) Uani 1 1 d . B . H34B H 0.1785 0.5858 -0.3271 0.080 Uiso 1 1 calc R . . C35B C 0.2251(7) 0.6630(6) -0.5558(6) 0.092(3) Uani 1 1 d . . . H35D H 0.2047 0.6997 -0.5278 0.137 Uiso 1 1 calc R . . H35E H 0.2305 0.6787 -0.6033 0.137 Uiso 1 1 calc R . . H35F H 0.2761 0.6489 -0.5368 0.137 Uiso 1 1 calc R . . N4B N 0.0996(4) 0.6673(3) -0.2303(3) 0.0565(13) Uani 1 1 d . . . N5B N 0.0104(4) 0.6524(3) -0.3387(3) 0.0547(13) Uani 1 1 d . . . N6B N -0.0998(4) 0.5681(3) -0.3091(3) 0.0549(13) Uani 1 1 d . . . O3B O 0.1741(5) 0.4631(5) 0.0198(5) 0.126(3) Uani 1 1 d D . . O4B O -0.2625(4) 0.4653(3) -0.0277(3) 0.0832(18) Uani 1 1 d . . . C36B C 0.1517(8) 0.4832(6) 0.0969(5) 0.104(3) Uani 1 1 d . . . H36D H 0.1802 0.5240 0.1111 0.157 Uiso 1 1 calc R . . H36E H 0.1658 0.4462 0.1284 0.157 Uiso 1 1 calc R . . H36F H 0.0956 0.4916 0.0983 0.157 Uiso 1 1 calc R . . C37B C 0.1644(6) 0.5219(6) -0.0207(5) 0.081(3) Uani 1 1 d . . . C38B C 0.1410(6) 0.5822(6) -0.0063(5) 0.085(3) Uani 1 1 d . . . H38B H 0.1294 0.5932 0.0399 0.102 Uiso 1 1 calc R . . C39B C 0.1331(5) 0.6282(6) -0.0544(4) 0.079(3) Uani 1 1 d . . . H39B H 0.1148 0.6718 -0.0427 0.094 Uiso 1 1 calc R . . C40B C 0.1514(5) 0.6142(5) -0.1236(4) 0.0669(18) Uani 1 1 d . . . C41B C 0.1813(6) 0.5537(6) -0.1408(5) 0.083(3) Uani 1 1 d . . . H41B H 0.1956 0.5452 -0.1868 0.100 Uiso 1 1 calc R . . C42B C 0.1912(6) 0.5033(5) -0.0898(7) 0.099(4) Uani 1 1 d . . . H42B H 0.2134 0.4605 -0.0993 0.119 Uiso 1 1 calc R . . C43B C 0.1487(5) 0.6709(5) -0.1728(3) 0.0645(19) Uani 1 1 d . . . C44B C 0.2021(6) 0.7231(5) -0.1647(4) 0.078(2) Uani 1 1 d . . . H44B H 0.2353 0.7250 -0.1246 0.094 Uiso 1 1 calc R . . C45B C 0.2070(7) 0.7732(5) -0.2153(5) 0.084(3) Uani 1 1 d . . . H45B H 0.2408 0.8107 -0.2091 0.101 Uiso 1 1 calc R . . C46B C 0.1611(5) 0.7660(4) -0.2746(4) 0.0637(18) Uani 1 1 d . . . H46B H 0.1664 0.7970 -0.3114 0.076 Uiso 1 1 calc R . . C47B C 0.1085(5) 0.7151(4) -0.2809(3) 0.0575(16) Uani 1 1 d . . . C48B C 0.0615(4) 0.7035(4) -0.3449(4) 0.0549(16) Uani 1 1 d . . . C49B C 0.0707(5) 0.7351(4) -0.4063(4) 0.0570(17) Uani 1 1 d . . . H49B H 0.1075 0.7706 -0.4098 0.068 Uiso 1 1 calc R . . C50B C 0.0260(5) 0.7153(4) -0.4641(4) 0.0591(17) Uani 1 1 d . . . C51B C 0.0378(5) 0.7465(4) -0.5332(4) 0.0601(17) Uani 1 1 d . . . C52B C 0.0273(7) 0.7094(5) -0.5934(4) 0.079(2) Uani 1 1 d . . . H52B H 0.0126 0.6634 -0.5901 0.095 Uiso 1 1 calc R . . C53B C 0.0373(8) 0.7362(6) -0.6566(4) 0.096(3) Uani 1 1 d . . . H53B H 0.0271 0.7103 -0.6971 0.115 Uiso 1 1 calc R . . C54B C 0.0634(8) 0.8043(6) -0.6610(5) 0.100(3) Uani 1 1 d . . . H54B H 0.0747 0.8233 -0.7045 0.119 Uiso 1 1 calc R . . C55B C 0.0720(7) 0.8417(5) -0.6024(4) 0.085(3) Uani 1 1 d . . . H55B H 0.0871 0.8877 -0.6055 0.102 Uiso 1 1 calc R . . C56B C 0.0592(6) 0.8138(4) -0.5383(4) 0.072(2) Uani 1 1 d . . . H56B H 0.0651 0.8406 -0.4979 0.086 Uiso 1 1 calc R . . C57B C -0.0287(5) 0.6634(4) -0.4571(3) 0.0576(16) Uani 1 1 d . . . H57B H -0.0598 0.6487 -0.4956 0.069 Uiso 1 1 calc R . . C58B C -0.0365(4) 0.6342(4) -0.3933(3) 0.0544(16) Uani 1 1 d . . . C59B C -0.0923(4) 0.5816(3) -0.3771(4) 0.0508(14) Uani 1 1 d . . . C60B C -0.1337(5) 0.5482(4) -0.4280(4) 0.0650(18) Uani 1 1 d . . . H60B H -0.1253 0.5583 -0.4751 0.078 Uiso 1 1 calc R . . C61B C -0.1874(5) 0.5003(4) -0.4110(4) 0.069(2) Uani 1 1 d . . . H61B H -0.2170 0.4773 -0.4458 0.083 Uiso 1 1 calc R . . C62B C -0.1974(5) 0.4862(4) -0.3421(4) 0.0653(18) Uani 1 1 d . . . H62B H -0.2332 0.4524 -0.3289 0.078 Uiso 1 1 calc R . . C63B C -0.1549(4) 0.5218(3) -0.2926(3) 0.0515(15) Uani 1 1 d . . . C64B C -0.1738(5) 0.5089(4) -0.2190(4) 0.0618(17) Uani 1 1 d . . . C65B C -0.1742(6) 0.4422(4) -0.1951(5) 0.076(2) Uani 1 1 d . . . H65B H -0.1557 0.4073 -0.2238 0.091 Uiso 1 1 calc R . . C66B C -0.2003(6) 0.4264(4) -0.1323(5) 0.083(3) Uani 1 1 d . . . H66B H -0.1969 0.3812 -0.1163 0.100 Uiso 1 1 calc R . . C67B C -0.2317(5) 0.4754(4) -0.0912(4) 0.0656(17) Uani 1 1 d . . . C68B C -0.2351(5) 0.5408(4) -0.1133(4) 0.067(2) Uani 1 1 d . . . H68B H -0.2567 0.5746 -0.0850 0.080 Uiso 1 1 calc R . . C69B C -0.2057(5) 0.5582(4) -0.1793(4) 0.0613(17) Uani 1 1 d . . . H69B H -0.2084 0.6034 -0.1954 0.074 Uiso 1 1 calc R . . C70B C -0.2687(8) 0.3961(5) -0.0057(6) 0.100(3) Uani 1 1 d . . . H70D H -0.3093 0.3733 -0.0336 0.151 Uiso 1 1 calc R . . H70E H -0.2824 0.3948 0.0429 0.151 Uiso 1 1 calc R . . H70F H -0.2188 0.3732 -0.0114 0.151 Uiso 1 1 calc R . . P1 P 0.39092(14) 0.11348(12) 0.36564(10) 0.0688(5) Uani 1 1 d . . . F10 F 0.3130(4) 0.1124(4) 0.4079(3) 0.1070(19) Uani 1 1 d . . . F11 F 0.4363(4) 0.1378(3) 0.4323(3) 0.0940(17) Uani 1 1 d . . . F12 F 0.4686(4) 0.1135(4) 0.3235(3) 0.0960(16) Uani 1 1 d . . . F13 F 0.4064(5) 0.0373(3) 0.3888(3) 0.111(2) Uani 1 1 d . . . F14 F 0.3775(4) 0.1899(3) 0.3442(4) 0.108(2) Uani 1 1 d . . . F15 F 0.3443(4) 0.0885(4) 0.3000(3) 0.118(3) Uani 1 1 d . . . P2 P 0.89610(14) 0.47003(11) 0.38229(10) 0.0668(5) Uani 1 1 d . . . F20 F 0.9704(4) 0.4776(4) 0.3364(3) 0.1000(17) Uani 1 1 d . . . F21 F 0.8214(4) 0.4631(3) 0.4293(3) 0.0960(18) Uani 1 1 d . . . F22 F 0.9001(4) 0.5482(3) 0.4008(3) 0.0902(16) Uani 1 1 d . . . F23 F 0.9519(4) 0.4553(3) 0.4474(3) 0.0904(15) Uani 1 1 d . . . F24 F 0.8929(5) 0.3916(3) 0.3654(3) 0.1049(19) Uani 1 1 d . . . F25 F 0.8405(4) 0.4843(3) 0.3177(3) 0.0953(16) Uani 1 1 d . . . P3 P 1.04655(17) -0.25480(12) 0.11236(11) 0.0731(6) Uani 1 1 d . . . F30 F 1.0078(5) -0.3109(3) 0.0659(3) 0.106(2) Uani 1 1 d . . . F31 F 0.9917(5) -0.2001(3) 0.0750(3) 0.110(2) Uani 1 1 d . . . F32 F 1.0825(5) -0.1991(4) 0.1618(4) 0.130(3) Uani 1 1 d . . . F33 F 1.0987(7) -0.3088(4) 0.1482(5) 0.170(5) Uani 1 1 d . . . F34 F 1.1090(6) -0.2424(4) 0.0563(5) 0.142(3) Uani 1 1 d . . . F35 F 0.9833(7) -0.2637(5) 0.1674(4) 0.161(4) Uani 1 1 d . . . P4 P 0.449(3) 0.3451(16) 0.9019(14) 0.098(8) Uani 0.38(5) 1 d P C 1 F40 F 0.497(3) 0.2839(15) 0.9188(16) 0.138(13) Uani 0.38(5) 1 d PU C 1 F41 F 0.522(2) 0.3886(18) 0.9237(15) 0.112(9) Uani 0.38(5) 1 d P C 1 F42 F 0.496(4) 0.3386(12) 0.8304(18) 0.136(15) Uani 0.38(5) 1 d P C 1 F43 F 0.414(2) 0.3361(11) 0.9848(15) 0.115(11) Uani 0.38(5) 1 d P C 1 F44 F 0.398(3) 0.292(2) 0.860(3) 0.135(13) Uani 0.38(5) 1 d P C 1 F45 F 0.396(3) 0.411(3) 0.890(3) 0.181(19) Uani 0.38(5) 1 d PU C 1 P4' P 0.4368(14) 0.3469(9) 0.9031(9) 0.088(5) Uani 0.62(5) 1 d P C 2 F40' F 0.5070(10) 0.2965(13) 0.9291(11) 0.120(7) Uani 0.62(5) 1 d PU C 2 F41' F 0.486(2) 0.4078(11) 0.9344(9) 0.112(8) Uani 0.62(5) 1 d P C 2 F42' F 0.466(2) 0.3576(16) 0.8304(9) 0.136(9) Uani 0.62(5) 1 d PD C 2 F43' F 0.4034(16) 0.3423(13) 0.9706(16) 0.167(12) Uani 0.62(5) 1 d PD C 2 F44' F 0.386(2) 0.2809(14) 0.8871(14) 0.128(7) Uani 0.62(5) 1 d P C 2 F45' F 0.367(2) 0.3927(18) 0.8810(13) 0.187(11) Uani 0.62(5) 1 d PDU C 2 N100 N 0.1960(8) 0.4595(7) 0.2706(7) 0.132(4) Uani 1 1 d . . . C100 C 0.1588(7) 0.5071(6) 0.2755(5) 0.088(3) Uani 1 1 d . . . C101 C 0.1092(10) 0.5694(7) 0.2781(9) 0.130(5) Uani 1 1 d . . . H10C H 0.1137 0.5947 0.2350 0.194 Uiso 1 1 calc R . . H10D H 0.1270 0.5976 0.3170 0.194 Uiso 1 1 calc R . . H10E H 0.0548 0.5566 0.2840 0.194 Uiso 1 1 calc R . . N200 N 0.6825(8) 0.3378(8) -0.2684(9) 0.084(5) Uani 0.50 1 d P . . C200 C 0.6448(13) 0.3867(11) -0.250(2) 0.138(13) Uani 0.50 1 d P . . C201 C 0.6047(14) 0.4393(15) -0.2440(19) 0.143(13) Uani 0.50 1 d P . . H20C H 0.6007 0.4629 -0.2884 0.215 Uiso 0.50 1 calc PR . . H20D H 0.6296 0.4689 -0.2094 0.215 Uiso 0.50 1 calc PR . . H20E H 0.5524 0.4272 -0.2294 0.215 Uiso 0.50 1 calc PR . . O300 O 0.7606(9) 0.2176(10) -0.2511(10) 0.119(6) Uani 0.50 1 d P . . O400 O 0.227(2) 0.3513(15) -0.0388(19) 0.32(6) Uani 0.25 1 d PD . . O500 O 0.329(2) 0.616(2) 0.7347(18) 0.137(12) Uani 0.25 1 d PU . . 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 Ru1A 0.0686(3) 0.0471(3) 0.0389(2) -0.0029(2) 0.0056(2) -0.0010(2) N1A 0.076(4) 0.048(3) 0.043(3) -0.007(2) 0.006(3) 0.001(3) N2A 0.066(3) 0.054(3) 0.042(3) -0.006(2) 0.000(2) 0.002(3) N3A 0.076(4) 0.047(3) 0.043(3) -0.007(2) 0.008(3) 0.006(3) O1A 0.099(4) 0.068(3) 0.072(4) 0.016(3) -0.016(3) -0.004(3) O2A 0.103(4) 0.085(4) 0.066(3) 0.023(3) 0.013(3) -0.011(4) C1A 0.122(8) 0.082(6) 0.082(6) 0.004(5) -0.032(6) 0.003(6) C2A 0.079(5) 0.055(4) 0.075(5) 0.004(3) -0.005(4) 0.008(4) C3A 0.087(5) 0.062(5) 0.070(5) 0.020(4) -0.004(4) -0.001(4) C4A 0.083(5) 0.048(4) 0.066(4) 0.002(3) -0.010(4) -0.014(3) C5A 0.066(4) 0.054(4) 0.048(3) -0.001(3) 0.003(3) 0.002(3) C6A 0.084(5) 0.045(4) 0.058(4) -0.001(3) 0.013(4) 0.002(3) C7A 0.063(4) 0.056(4) 0.067(4) -0.010(3) 0.000(3) 0.004(3) C8A 0.073(4) 0.048(4) 0.058(4) 0.003(3) 0.006(3) 0.004(3) C9A 0.091(5) 0.051(4) 0.063(4) -0.006(3) 0.006(4) -0.001(4) C10A 0.093(5) 0.044(4) 0.072(5) -0.019(3) 0.008(4) 0.006(4) C11A 0.076(5) 0.065(5) 0.061(5) -0.019(4) 0.008(4) 0.001(4) C12A 0.067(4) 0.052(4) 0.052(4) -0.006(3) 0.006(3) -0.006(3) C13A 0.063(4) 0.071(4) 0.038(3) -0.004(3) 0.005(2) 0.003(4) C14A 0.078(5) 0.060(4) 0.040(3) -0.005(3) 0.013(3) -0.013(3) C15A 0.062(4) 0.071(5) 0.035(3) -0.003(3) 0.001(3) -0.011(3) C16A 0.073(4) 0.071(5) 0.045(3) 0.001(3) 0.004(3) 0.000(4) C17A 0.118(7) 0.082(6) 0.046(4) -0.009(4) 0.004(4) -0.009(5) C18A 0.131(9) 0.102(8) 0.057(5) -0.002(5) 0.014(5) -0.011(7) C19A 0.152(9) 0.091(6) 0.031(4) 0.010(4) 0.015(4) -0.007(6) C20A 0.113(7) 0.075(6) 0.049(4) 0.001(4) 0.008(4) -0.002(5) C21A 0.099(6) 0.066(5) 0.039(3) -0.004(3) 0.007(3) -0.004(4) C22A 0.088(5) 0.055(4) 0.040(3) 0.008(3) 0.007(3) -0.002(4) C23A 0.082(5) 0.055(4) 0.045(4) -0.008(3) 0.010(3) -0.005(3) C24A 0.086(5) 0.043(3) 0.046(3) -0.006(3) 0.013(3) 0.002(3) C25A 0.139(8) 0.062(5) 0.049(4) 0.011(4) 0.028(5) 0.008(5) C26A 0.225(14) 0.048(4) 0.057(5) 0.005(4) 0.043(7) 0.011(6) C27A 0.123(7) 0.052(4) 0.053(4) -0.004(3) 0.023(4) 0.009(4) C28A 0.083(4) 0.060(4) 0.046(3) 0.005(3) 0.012(3) 0.017(4) C29A 0.079(5) 0.052(4) 0.046(4) -0.001(3) 0.004(3) 0.001(3) C30A 0.079(5) 0.060(5) 0.052(4) -0.001(3) 0.003(3) 0.007(4) C31A 0.077(5) 0.069(5) 0.055(4) 0.007(3) 0.011(3) 0.014(4) C32A 0.091(6) 0.066(5) 0.059(4) 0.019(4) 0.022(4) 0.018(4) C33A 0.070(5) 0.053(4) 0.086(5) 0.010(3) 0.021(4) 0.001(3) C34A 0.081(5) 0.049(4) 0.059(4) 0.002(3) -0.002(3) 0.008(3) C35A 0.087(11) 0.059(9) 0.120(14) 0.030(9) 0.053(10) -0.002(8) C35' 0.116(17) 0.123(18) 0.049(10) 0.012(10) 0.027(10) 0.039(14) N4A 0.070(3) 0.048(3) 0.044(3) -0.001(2) 0.002(2) 0.001(3) N5A 0.071(4) 0.047(3) 0.051(3) -0.004(2) 0.008(3) 0.005(3) N6A 0.066(3) 0.054(3) 0.043(3) 0.000(2) 0.009(2) -0.003(3) O3A 0.106(4) 0.063(3) 0.061(3) 0.011(3) -0.004(3) -0.002(3) O4A 0.091(4) 0.090(4) 0.056(3) 0.011(3) 0.009(3) -0.005(3) C36A 0.116(7) 0.063(5) 0.083(6) 0.014(4) -0.014(5) 0.004(5) C37A 0.075(4) 0.051(4) 0.065(4) 0.009(3) -0.003(3) -0.005(3) C38A 0.089(5) 0.066(5) 0.056(4) 0.000(3) -0.002(4) -0.006(4) C39A 0.083(5) 0.056(4) 0.056(4) -0.013(3) 0.001(3) 0.004(4) C40A 0.072(4) 0.064(4) 0.040(3) 0.001(3) -0.002(3) -0.006(3) C41A 0.087(5) 0.060(4) 0.049(4) -0.006(3) -0.005(3) 0.001(4) C42A 0.087(5) 0.052(4) 0.061(4) -0.007(4) 0.000(3) -0.003(4) C43A 0.076(5) 0.055(4) 0.045(3) -0.001(3) 0.003(3) 0.000(3) C44A 0.094(6) 0.050(4) 0.064(5) -0.006(3) -0.010(4) -0.006(4) C45A 0.084(5) 0.053(4) 0.072(5) 0.000(3) 0.003(4) -0.002(4) C46A 0.083(5) 0.056(4) 0.058(4) -0.004(3) -0.001(4) -0.011(4) C47A 0.070(4) 0.051(4) 0.047(3) -0.002(3) 0.001(3) 0.003(3) C48A 0.068(4) 0.046(4) 0.048(4) -0.002(3) -0.004(3) -0.005(3) C49A 0.090(5) 0.047(4) 0.055(4) 0.007(3) 0.006(4) -0.006(4) C50A 0.076(5) 0.055(4) 0.044(4) 0.004(3) 0.009(3) 0.002(3) C51A 0.122(7) 0.058(4) 0.053(4) 0.024(3) 0.012(4) 0.004(4) C52A 0.137(8) 0.056(4) 0.050(4) -0.001(3) 0.008(4) 0.007(5) C53A 0.163(11) 0.078(6) 0.059(5) 0.013(4) 0.009(6) -0.035(7) C54A 0.28(2) 0.093(8) 0.055(6) 0.025(5) 0.009(9) -0.039(10) C55A 0.30(2) 0.091(8) 0.060(6) 0.029(6) 0.006(9) -0.090(11) C56A 0.221(15) 0.061(5) 0.057(5) 0.012(4) -0.001(7) -0.024(7) C57A 0.088(5) 0.054(4) 0.047(4) 0.005(3) 0.011(3) 0.006(4) C58A 0.063(4) 0.053(3) 0.040(3) 0.000(3) 0.007(3) 0.007(3) C59A 0.077(5) 0.062(5) 0.051(4) -0.005(3) 0.007(3) -0.002(3) C60A 0.075(5) 0.062(4) 0.047(4) -0.006(3) 0.004(3) 0.007(3) C61A 0.079(5) 0.084(6) 0.058(4) -0.015(4) -0.008(4) -0.005(4) C62A 0.082(5) 0.062(4) 0.058(4) -0.012(3) 0.011(4) -0.004(4) C63A 0.077(5) 0.060(4) 0.042(3) -0.008(3) 0.007(3) 0.002(3) C64A 0.065(4) 0.057(4) 0.050(4) -0.009(3) 0.008(3) -0.008(3) C65A 0.061(4) 0.062(4) 0.055(4) -0.012(3) 0.007(3) -0.005(3) C66A 0.083(5) 0.058(4) 0.049(4) -0.007(3) 0.009(3) -0.007(4) C67A 0.080(5) 0.089(6) 0.066(4) 0.019(5) 0.012(4) -0.005(5) C68A 0.090(6) 0.062(5) 0.092(6) 0.007(4) 0.027(5) 0.008(4) C69A 0.089(5) 0.048(4) 0.074(5) 0.002(3) 0.023(4) -0.001(4) C70A 0.094(7) 0.121(9) 0.078(6) 0.032(6) 0.013(5) -0.012(6) Ru1B 0.0645(3) 0.0510(3) 0.0382(2) 0.0024(2) 0.00249(19) -0.0018(2) N1B 0.066(3) 0.058(3) 0.040(3) 0.002(2) 0.005(2) -0.011(3) N2B 0.068(3) 0.057(3) 0.037(3) -0.002(2) 0.003(2) -0.004(3) N3B 0.077(4) 0.059(3) 0.039(3) 0.005(2) 0.007(2) 0.000(3) O1B 0.222(8) 0.129(6) 0.094(5) -0.003(5) -0.066(6) 0.042(6) O2B 0.092(4) 0.069(3) 0.072(3) 0.026(3) 0.021(3) 0.006(3) C1B 0.17(2) 0.16(3) 0.044(10) 0.026(12) 0.012(12) -0.006(19) C1B' 0.114(14) 0.112(15) 0.085(13) 0.005(11) -0.026(11) -0.005(11) C2B 0.161(11) 0.071(6) 0.061(5) -0.008(4) -0.025(6) 0.032(6) C3B 0.133(8) 0.057(5) 0.055(4) 0.011(4) 0.019(5) 0.030(5) C4B 0.095(5) 0.058(4) 0.050(4) 0.009(3) 0.009(4) 0.010(4) C5B 0.078(5) 0.046(4) 0.053(4) -0.003(3) 0.002(3) -0.002(3) C6B 0.066(4) 0.063(4) 0.057(4) -0.003(3) -0.001(3) 0.001(3) C7B 0.126(8) 0.063(5) 0.083(6) -0.014(5) -0.031(6) 0.024(5) C8B 0.067(4) 0.055(4) 0.053(4) -0.003(3) 0.007(3) 0.003(3) C9B 0.097(6) 0.055(4) 0.055(4) -0.004(3) 0.002(4) 0.000(4) C10B 0.108(7) 0.073(5) 0.059(5) -0.015(4) 0.015(4) -0.006(5) C11B 0.102(6) 0.073(5) 0.037(4) -0.006(3) 0.003(4) -0.004(5) C12B 0.070(4) 0.049(4) 0.052(4) 0.008(3) 0.003(3) 0.002(3) C13B 0.076(4) 0.051(4) 0.040(3) 0.002(3) 0.000(3) 0.002(4) C14B 0.073(4) 0.065(4) 0.046(3) 0.006(3) 0.004(3) 0.001(3) C15B 0.069(4) 0.069(5) 0.041(3) 0.007(3) 0.000(3) -0.001(3) C16B 0.067(4) 0.075(5) 0.051(4) 0.020(4) 0.004(3) -0.007(4) C17B 0.101(6) 0.096(6) 0.042(4) 0.013(4) 0.008(4) -0.022(5) C18B 0.113(7) 0.094(7) 0.048(4) 0.014(4) 0.000(4) -0.019(5) C19B 0.090(6) 0.105(7) 0.061(5) 0.019(5) 0.022(4) 0.016(5) C20B 0.125(8) 0.080(6) 0.083(7) 0.032(5) 0.043(6) 0.004(6) C21B 0.086(5) 0.083(6) 0.057(4) 0.019(4) 0.009(4) 0.017(4) C22B 0.074(4) 0.065(4) 0.047(3) 0.011(3) 0.009(3) -0.006(4) C23B 0.076(5) 0.055(4) 0.052(4) 0.000(3) 0.007(3) 0.006(3) C24B 0.083(5) 0.055(4) 0.051(3) 0.013(3) 0.014(3) 0.005(4) C25B 0.115(7) 0.059(4) 0.065(5) 0.021(4) 0.034(5) 0.023(4) C26B 0.150(9) 0.057(5) 0.090(7) 0.012(4) 0.050(7) 0.021(5) C27B 0.124(8) 0.080(6) 0.071(6) -0.001(5) 0.039(6) 0.010(5) C28B 0.084(5) 0.063(4) 0.059(4) 0.012(4) 0.014(3) 0.008(4) C29B 0.064(4) 0.069(4) 0.049(4) 0.010(3) 0.008(3) 0.013(3) C30B 0.090(5) 0.050(4) 0.057(4) 0.000(3) 0.018(4) -0.003(3) C31B 0.087(5) 0.071(5) 0.050(4) 0.009(3) 0.011(4) 0.000(4) C32B 0.081(5) 0.053(4) 0.059(4) 0.005(3) 0.016(4) 0.005(4) C33B 0.074(4) 0.061(4) 0.066(4) 0.005(4) 0.017(3) 0.003(4) C34B 0.070(4) 0.074(5) 0.056(4) 0.008(3) 0.010(3) 0.006(4) C35B 0.103(7) 0.079(6) 0.093(7) 0.027(5) 0.013(6) 0.003(5) N4B 0.067(3) 0.059(3) 0.043(3) 0.001(2) -0.004(2) -0.003(3) N5B 0.065(3) 0.060(3) 0.040(3) 0.003(2) -0.001(2) -0.002(3) N6B 0.070(4) 0.047(3) 0.048(3) 0.000(2) 0.012(3) 0.009(3) O3B 0.094(5) 0.165(9) 0.117(6) 0.084(6) -0.014(4) -0.013(5) O4B 0.106(4) 0.084(4) 0.061(3) 0.003(3) 0.023(3) -0.009(3) C36B 0.136(9) 0.097(7) 0.078(6) 0.032(6) -0.022(6) -0.022(7) C37B 0.078(5) 0.106(8) 0.059(5) 0.033(5) -0.009(4) -0.012(5) C38B 0.083(5) 0.118(8) 0.054(5) 0.020(5) -0.004(4) -0.019(6) C39B 0.075(5) 0.112(8) 0.048(4) 0.007(4) -0.002(3) -0.015(5) C40B 0.076(4) 0.081(5) 0.044(3) 0.010(4) 0.002(3) -0.003(4) C41B 0.081(6) 0.098(7) 0.070(5) 0.021(5) -0.005(4) -0.001(5) C42B 0.073(5) 0.070(6) 0.152(11) 0.037(6) -0.029(6) -0.007(4) C43B 0.080(5) 0.080(5) 0.033(3) 0.000(3) -0.007(3) 0.001(4) C44B 0.085(6) 0.091(6) 0.057(4) -0.004(4) -0.011(4) -0.021(5) C45B 0.109(7) 0.083(6) 0.060(5) -0.004(4) -0.004(4) -0.030(5) C46B 0.076(5) 0.065(5) 0.050(4) 0.012(3) -0.003(3) -0.004(4) C47B 0.073(4) 0.058(4) 0.041(3) 0.005(3) 0.004(3) -0.008(3) C48B 0.064(4) 0.056(4) 0.045(3) -0.004(3) 0.006(3) 0.004(3) C49B 0.070(4) 0.053(4) 0.048(4) 0.000(3) -0.003(3) -0.001(3) C50B 0.075(4) 0.058(4) 0.045(4) 0.007(3) 0.003(3) 0.002(3) C51B 0.078(4) 0.059(4) 0.043(3) 0.006(3) 0.003(3) -0.003(3) C52B 0.131(8) 0.062(5) 0.045(4) 0.006(3) 0.005(4) -0.003(5) C53B 0.159(10) 0.088(7) 0.041(4) 0.001(4) 0.009(5) -0.009(7) C54B 0.153(10) 0.094(7) 0.052(5) 0.026(5) 0.014(5) -0.009(7) C55B 0.129(8) 0.068(5) 0.057(5) 0.022(4) 0.005(5) -0.015(5) C56B 0.096(6) 0.061(5) 0.059(4) 0.009(4) 0.004(4) 0.000(4) C57B 0.071(4) 0.060(4) 0.041(3) 0.006(3) -0.010(3) -0.003(3) C58B 0.072(4) 0.056(4) 0.035(3) -0.004(2) 0.004(3) 0.001(3) C59B 0.059(4) 0.039(3) 0.054(4) -0.002(2) 0.006(3) 0.007(3) C60B 0.086(5) 0.057(4) 0.051(4) -0.003(3) 0.001(3) -0.004(4) C61B 0.076(5) 0.072(5) 0.060(4) -0.017(3) 0.006(4) -0.017(4) C62B 0.079(5) 0.051(4) 0.066(4) -0.012(4) 0.008(3) -0.009(4) C63B 0.065(4) 0.037(3) 0.052(4) -0.008(2) 0.008(3) 0.004(3) C64B 0.071(4) 0.071(4) 0.044(3) -0.002(3) 0.011(3) 0.004(4) C65B 0.096(6) 0.058(4) 0.074(5) 0.004(4) 0.029(5) 0.005(4) C66B 0.105(7) 0.052(4) 0.095(7) 0.007(4) 0.042(5) -0.001(4) C67B 0.073(4) 0.064(4) 0.061(4) 0.003(4) 0.020(3) -0.014(4) C68B 0.073(5) 0.079(5) 0.050(4) -0.010(3) 0.017(3) -0.010(4) C69B 0.081(5) 0.047(4) 0.056(4) -0.003(3) 0.010(3) -0.005(3) C70B 0.135(9) 0.075(6) 0.093(7) 0.017(5) 0.032(7) -0.030(6) P1 0.0915(13) 0.0659(12) 0.0485(9) 0.0091(9) -0.0046(9) -0.0112(11) F10 0.106(4) 0.130(5) 0.086(4) 0.040(4) 0.025(3) -0.001(4) F11 0.127(4) 0.089(4) 0.064(3) -0.019(3) -0.020(3) 0.001(3) F12 0.110(4) 0.103(4) 0.076(3) 0.009(3) 0.021(3) 0.003(4) F13 0.210(8) 0.060(3) 0.064(3) 0.007(2) 0.021(4) -0.005(4) F14 0.122(5) 0.077(4) 0.125(5) 0.047(3) 0.016(4) 0.008(3) F15 0.137(5) 0.154(6) 0.061(3) 0.013(3) -0.023(3) -0.061(5) P2 0.0906(13) 0.0593(11) 0.0509(9) -0.0027(8) 0.0072(9) 0.0010(10) F20 0.114(4) 0.117(5) 0.071(3) -0.007(3) 0.030(3) 0.008(4) F21 0.110(4) 0.092(4) 0.088(4) -0.014(3) 0.035(3) -0.017(3) F22 0.133(5) 0.064(3) 0.074(3) -0.003(2) 0.003(3) -0.008(3) F23 0.120(4) 0.082(3) 0.067(3) 0.005(2) -0.015(3) -0.004(3) F24 0.154(6) 0.065(3) 0.096(4) -0.013(3) 0.001(4) 0.001(3) F25 0.114(4) 0.108(4) 0.063(3) -0.013(3) -0.010(3) 0.022(4) P3 0.1063(17) 0.0582(12) 0.0544(11) -0.0049(9) -0.0019(11) -0.0097(11) F30 0.172(6) 0.058(3) 0.086(4) -0.016(3) -0.032(4) 0.001(3) F31 0.180(7) 0.072(4) 0.077(4) -0.002(3) -0.007(4) 0.026(4) F32 0.146(6) 0.107(5) 0.135(6) -0.054(5) -0.025(5) -0.020(4) F33 0.270(12) 0.092(5) 0.140(7) -0.022(4) -0.119(8) 0.046(6) F34 0.155(7) 0.124(6) 0.153(7) -0.013(5) 0.076(6) -0.010(5) F35 0.238(11) 0.166(8) 0.083(5) 0.004(5) 0.079(6) -0.049(8) P4 0.160(19) 0.066(12) 0.066(10) -0.029(7) -0.017(9) 0.014(10) F40 0.30(4) 0.053(11) 0.064(12) 0.002(9) 0.065(17) -0.004(13) F41 0.16(2) 0.106(17) 0.073(12) -0.018(10) 0.015(13) 0.017(17) F42 0.29(5) 0.032(9) 0.088(14) -0.004(8) -0.013(19) 0.022(13) F43 0.24(3) 0.048(10) 0.062(11) -0.013(7) 0.027(13) -0.015(12) F44 0.16(2) 0.10(2) 0.14(3) -0.03(2) -0.01(2) -0.079(17) F45 0.18(2) 0.16(2) 0.19(2) 0.001(16) -0.028(17) 0.028(17) P4' 0.125(7) 0.062(8) 0.077(7) -0.010(5) 0.014(5) -0.025(6) F40' 0.104(10) 0.161(18) 0.094(10) -0.042(10) -0.008(7) 0.024(9) F41' 0.172(19) 0.077(9) 0.085(8) -0.030(6) -0.012(10) -0.048(10) F42' 0.25(2) 0.107(16) 0.054(6) 0.021(9) 0.026(9) -0.006(16) F43' 0.177(17) 0.17(2) 0.16(2) 0.020(15) 0.093(15) 0.072(15) F44' 0.169(17) 0.097(11) 0.117(14) 0.014(9) 0.004(12) -0.039(10) F45' 0.195(18) 0.164(18) 0.198(17) -0.005(13) -0.039(14) 0.063(14) N100 0.143(10) 0.107(8) 0.148(11) -0.017(7) 0.024(8) 0.022(7) C100 0.115(8) 0.079(6) 0.070(5) -0.002(4) 0.009(5) -0.015(6) C101 0.147(12) 0.085(8) 0.156(13) -0.009(8) 0.004(10) -0.002(8) N200 0.065(7) 0.081(9) 0.107(12) -0.038(8) 0.028(8) -0.018(7) C200 0.071(12) 0.064(11) 0.27(4) -0.049(17) -0.052(17) -0.007(10) C201 0.084(14) 0.13(2) 0.22(4) 0.07(2) 0.036(18) -0.024(15) O300 0.094(10) 0.141(14) 0.123(13) -0.054(11) 0.010(9) 0.012(9) O400 0.39(9) 0.42(11) 0.13(3) 0.14(5) -0.15(5) -0.33(9) O500 0.113(18) 0.19(3) 0.107(19) 0.009(19) 0.009(15) -0.091(19) _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 Ru1A N5A 1.977(6) . ? Ru1A N2A 1.977(6) . ? Ru1A N4A 2.125(6) . ? Ru1A N3A 2.132(6) . ? Ru1A N6A 2.136(6) . ? Ru1A N1A 2.145(6) . ? N1A C12A 1.370(9) . ? N1A C8A 1.375(9) . ? N2A C23A 1.329(10) . ? N2A C13A 1.352(9) . ? N3A C28A 1.358(9) . ? N3A C24A 1.393(9) . ? O1A C2A 1.395(10) . ? O1A C1A 1.447(12) . ? O2A C32A 1.366(9) . ? O2A C35A 1.444(19) . ? O2A C35' 1.52(2) . ? C1A H1A1 0.9800 . ? C1A H1A2 0.9800 . ? C1A H1A3 0.9800 . ? C2A C3A 1.367(13) . ? C2A C7A 1.396(12) . ? C3A C4A 1.404(11) . ? C3A H3AA 0.9500 . ? C4A C5A 1.419(10) . ? C4A H4AA 0.9500 . ? C5A C6A 1.374(11) . ? C5A C8A 1.447(10) . ? C6A C7A 1.387(11) . ? C6A H6AA 0.9500 . ? C7A H7AA 0.9500 . ? C8A C9A 1.409(11) . ? C9A C10A 1.360(12) . ? C9A H9AA 0.9500 . ? C10A C11A 1.393(13) . ? C10A H10A 0.9500 . ? C11A C12A 1.385(11) . ? C11A H11A 0.9500 . ? C12A C13A 1.424(12) . ? C13A C14A 1.393(9) . ? C14A C15A 1.388(11) . ? C14A H14A 0.9500 . ? C15A C22A 1.406(10) . ? C15A C16A 1.485(10) . ? C16A C21A 1.355(12) . ? C16A C17A 1.384(12) . ? C17A C18A 1.408(13) . ? C17A H17A 0.9500 . ? C18A C19A 1.356(16) . ? C18A H18A 0.9500 . ? C19A C20A 1.372(13) . ? C19A H19A 0.9500 . ? C20A C21A 1.423(11) . ? C20A H20A 0.9500 . ? C21A H21A 0.9500 . ? C22A C23A 1.392(10) . ? C22A H22A 0.9500 . ? C23A C24A 1.446(9) . ? C24A C25A 1.378(11) . ? C25A C26A 1.382(12) . ? C25A H25A 0.9500 . ? C26A C27A 1.365(12) . ? C26A H26A 0.9500 . ? C27A C28A 1.397(11) . ? C27A H27A 0.9500 . ? C28A C29A 1.474(10) . ? C29A C34A 1.382(12) . ? C29A C30A 1.392(11) . ? C30A C31A 1.365(11) . ? C30A H30A 0.9500 . ? C31A C32A 1.391(14) . ? C31A H31A 0.9500 . ? C32A C33A 1.395(13) . ? C33A C34A 1.402(11) . ? C33A H33A 0.9500 . ? C34A H34A 0.9500 . ? C35A H35A 0.9800 . ? C35A H35B 0.9800 . ? C35A H35C 0.9800 . ? C35' H35G 0.9800 . ? C35' H35H 0.9800 . ? C35' H35I 0.9800 . ? N4A C47A 1.351(9) . ? N4A C43A 1.374(9) . ? N5A C58A 1.329(9) . ? N5A C48A 1.352(10) . ? N6A C63A 1.350(10) . ? N6A C59A 1.416(9) . ? O3A C37A 1.366(9) . ? O3A C36A 1.429(12) . ? O4A C67A 1.380(9) . ? O4A C70A 1.424(13) . ? C36A H36A 0.9800 . ? C36A H36B 0.9800 . ? C36A H36C 0.9800 . ? C37A C42A 1.358(11) . ? C37A C38A 1.419(12) . ? C38A C39A 1.340(11) . ? C38A H38A 0.9500 . ? C39A C40A 1.403(9) . ? C39A H39A 0.9500 . ? C40A C41A 1.420(11) . ? C40A C43A 1.476(10) . ? C41A C42A 1.393(11) . ? C41A H41A 0.9500 . ? C42A H42A 0.9500 . ? C43A C44A 1.375(11) . ? C44A C45A 1.381(12) . ? C44A H44A 0.9500 . ? C45A C46A 1.338(12) . ? C45A H45A 0.9500 . ? C46A C47A 1.427(11) . ? C46A H46A 0.9500 . ? C47A C48A 1.462(10) . ? C48A C49A 1.388(10) . ? C49A C50A 1.418(11) . ? C49A H49A 0.9500 . ? C50A C57A 1.395(12) . ? C50A C51A 1.476(10) . ? C51A C56A 1.336(14) . ? C51A C52A 1.410(13) . ? C52A C53A 1.391(12) . ? C52A H52A 0.9500 . ? C53A C54A 1.371(16) . ? C53A H53A 0.9500 . ? C54A C55A 1.351(18) . ? C54A H54A 0.9500 . ? C55A C56A 1.422(13) . ? C55A H55A 0.9500 . ? C56A H56A 0.9500 . ? C57A C58A 1.379(9) . ? C57A H57A 0.9500 . ? C58A C59A 1.459(11) . ? C59A C60A 1.351(11) . ? C60A C61A 1.394(13) . ? C60A H60A 0.9500 . ? C61A C62A 1.391(12) . ? C61A H61A 0.9500 . ? C62A C63A 1.364(11) . ? C62A H62A 0.9500 . ? C63A C64A 1.494(10) . ? C64A C69A 1.380(11) . ? C64A C65A 1.389(10) . ? C65A C66A 1.368(10) . ? C65A H65A 0.9500 . ? C66A C67A 1.409(13) . ? C66A H66A 0.9500 . ? C67A C68A 1.374(14) . ? C68A C69A 1.402(12) . ? C68A H68A 0.9500 . ? C69A H69A 0.9500 . ? C70A H70A 0.9800 . ? C70A H70B 0.9800 . ? C70A H70C 0.9800 . ? Ru1B N5B 1.961(5) . ? Ru1B N2B 1.985(5) . ? Ru1B N3B 2.124(6) . ? Ru1B N4B 2.135(6) . ? Ru1B N6B 2.152(7) . ? Ru1B N1B 2.156(6) . ? N1B C8B 1.335(10) . ? N1B C12B 1.377(9) . ? N2B C13B 1.344(9) . ? N2B C23B 1.356(10) . ? N3B C28B 1.363(10) . ? N3B C24B 1.379(9) . ? O1B C1B 1.250(16) . ? O1B C1B' 1.29(2) . ? O1B C2B 1.307(12) . ? O2B C32B 1.360(9) . ? O2B C35B 1.375(13) . ? C1B H1B1 0.9800 . ? C1B H1B2 0.9800 . ? C1B H1B3 0.9800 . ? C1B' H1B4 0.9800 . ? C1B' H1B5 0.9800 . ? C1B' H1B6 0.9800 . ? C2B C3B 1.341(16) . ? C2B C7B 1.432(17) . ? C3B C4B 1.398(12) . ? C3B H3BA 0.9500 . ? C4B C5B 1.389(11) . ? C4B H4BA 0.9500 . ? C5B C6B 1.394(11) . ? C5B C8B 1.477(10) . ? C6B C7B 1.360(12) . ? C6B H6BA 0.9500 . ? C7B H7BA 0.9500 . ? C8B C9B 1.399(11) . ? C9B C10B 1.339(12) . ? C9B H9BA 0.9500 . ? C10B C11B 1.382(14) . ? C10B H10B 0.9500 . ? C11B C12B 1.376(11) . ? C11B H11B 0.9500 . ? C12B C13B 1.495(10) . ? C13B C14B 1.380(9) . ? C14B C15B 1.390(11) . ? C14B H14B 0.9500 . ? C15B C22B 1.384(11) . ? C15B C16B 1.474(9) . ? C16B C17B 1.356(12) . ? C16B C21B 1.394(13) . ? C17B C18B 1.394(11) . ? C17B H17B 0.9500 . ? C18B C19B 1.371(15) . ? C18B H18B 0.9500 . ? C19B C20B 1.359(15) . ? C19B H19B 0.9500 . ? C20B C21B 1.385(12) . ? C20B H20B 0.9500 . ? C21B H21B 0.9500 . ? C22B C23B 1.379(10) . ? C22B H22B 0.9500 . ? C23B C24B 1.465(10) . ? C24B C25B 1.384(11) . ? C25B C26B 1.363(12) . ? C25B H25B 0.9500 . ? C26B C27B 1.342(13) . ? C26B H26B 0.9500 . ? C27B C28B 1.399(13) . ? C27B H27B 0.9500 . ? C28B C29B 1.493(10) . ? C29B C30B 1.389(12) . ? C29B C34B 1.390(12) . ? C30B C31B 1.395(10) . ? C30B H30B 0.9500 . ? C31B C32B 1.368(12) . ? C31B H31B 0.9500 . ? C32B C33B 1.394(12) . ? C33B C34B 1.395(10) . ? C33B H33B 0.9500 . ? C34B H34B 0.9500 . ? C35B H35D 0.9800 . ? C35B H35E 0.9800 . ? C35B H35F 0.9800 . ? N4B C47B 1.376(9) . ? N4B C43B 1.380(9) . ? N5B C48B 1.350(10) . ? N5B C58B 1.358(9) . ? N6B C59B 1.356(9) . ? N6B C63B 1.364(9) . ? O3B C37B 1.414(12) . ? O3B C36B 1.607(15) . ? O4B C67B 1.371(9) . ? O4B C70B 1.442(11) . ? C36B H36D 0.9800 . ? C36B H36E 0.9800 . ? C36B H36F 0.9800 . ? C37B C38B 1.295(16) . ? C37B C42B 1.480(17) . ? C38B C39B 1.309(14) . ? C38B H38B 0.9500 . ? C39B C40B 1.416(11) . ? C39B H39B 0.9500 . ? C40B C41B 1.350(14) . ? C40B C43B 1.476(11) . ? C41B C42B 1.414(13) . ? C41B H41B 0.9500 . ? C42B H42B 0.9500 . ? C43B C44B 1.388(13) . ? C44B C45B 1.401(13) . ? C44B H44B 0.9500 . ? C45B C46B 1.381(12) . ? C45B H45B 0.9500 . ? C46B C47B 1.357(11) . ? C46B H46B 0.9500 . ? C47B C48B 1.477(10) . ? C48B C49B 1.360(10) . ? C49B C50B 1.395(10) . ? C49B H49B 0.9500 . ? C50B C57B 1.404(11) . ? C50B C51B 1.496(9) . ? C51B C56B 1.387(12) . ? C51B C52B 1.388(11) . ? C52B C53B 1.353(12) . ? C52B H52B 0.9500 . ? C53B C54B 1.427(16) . ? C53B H53B 0.9500 . ? C54B C55B 1.363(15) . ? C54B H54B 0.9500 . ? C55B C56B 1.387(11) . ? C55B H55B 0.9500 . ? C56B H56B 0.9500 . ? C57B C58B 1.378(10) . ? C57B H57B 0.9500 . ? C58B C59B 1.458(10) . ? C59B C60B 1.370(10) . ? C60B C61B 1.371(12) . ? C60B H60B 0.9500 . ? C61B C62B 1.382(11) . ? C61B H61B 0.9500 . ? C62B C63B 1.381(10) . ? C62B H62B 0.9500 . ? C63B C64B 1.496(9) . ? C64B C69B 1.371(10) . ? C64B C65B 1.402(12) . ? C65B C66B 1.348(12) . ? C65B H65B 0.9500 . ? C66B C67B 1.378(12) . ? C66B H66B 0.9500 . ? C67B C68B 1.367(12) . ? C68B C69B 1.434(10) . ? C68B H68B 0.9500 . ? C69B H69B 0.9500 . ? C70B H70D 0.9800 . ? C70B H70E 0.9800 . ? C70B H70F 0.9800 . ? P1 F15 1.563(6) . ? P1 F11 1.565(5) . ? P1 F14 1.586(6) . ? P1 F12 1.588(6) . ? P1 F10 1.592(6) . ? P1 F13 1.595(6) . ? P2 F25 1.576(5) . ? P2 F20 1.587(6) . ? P2 F23 1.589(6) . ? P2 F24 1.591(6) . ? P2 F22 1.592(6) . ? P2 F21 1.604(6) . ? P3 F33 1.547(8) . ? P3 F35 1.558(7) . ? P3 F30 1.567(6) . ? P3 F34 1.572(8) . ? P3 F32 1.576(6) . ? P3 F31 1.596(7) . ? P4 F40 1.50(5) . ? P4 F41 1.57(4) . ? P4 F44 1.58(4) . ? P4 F45 1.61(7) . ? P4 F42 1.63(5) . ? P4 F43 1.75(4) . ? P4' F43' 1.45(3) . ? P4' F42' 1.52(2) . ? P4' F45' 1.55(4) . ? P4' F41' 1.58(2) . ? P4' F44' 1.60(3) . ? P4' F40' 1.63(3) . ? N100 C100 1.145(15) . ? C100 C101 1.502(18) . ? C101 H10C 0.9800 . ? C101 H10D 0.9800 . ? C101 H10E 0.9800 . ? N200 C200 1.22(3) . ? C200 C201 1.26(4) . ? C201 H20C 0.9800 . ? C201 H20D 0.9800 . ? C201 H20E 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5A Ru1A N2A 175.0(2) . . ? N5A Ru1A N4A 78.2(2) . . ? N2A Ru1A N4A 98.2(2) . . ? N5A Ru1A N3A 105.2(2) . . ? N2A Ru1A N3A 78.8(2) . . ? N4A Ru1A N3A 100.3(2) . . ? N5A Ru1A N6A 79.0(2) . . ? N2A Ru1A N6A 104.6(2) . . ? N4A Ru1A N6A 157.2(2) . . ? N3A Ru1A N6A 83.7(2) . . ? N5A Ru1A N1A 98.1(2) . . ? N2A Ru1A N1A 78.0(2) . . ? N4A Ru1A N1A 83.7(2) . . ? N3A Ru1A N1A 156.7(2) . . ? N6A Ru1A N1A 101.5(2) . . ? C12A N1A C8A 119.3(6) . . ? C12A N1A Ru1A 109.2(5) . . ? C8A N1A Ru1A 129.8(5) . . ? C23A N2A C13A 122.0(6) . . ? C23A N2A Ru1A 119.1(5) . . ? C13A N2A Ru1A 118.7(5) . . ? C28A N3A C24A 117.9(6) . . ? C28A N3A Ru1A 130.6(5) . . ? C24A N3A Ru1A 110.6(4) . . ? C2A O1A C1A 115.4(7) . . ? C32A O2A C35A 119.1(10) . . ? C32A O2A C35' 120.8(12) . . ? C35A O2A C35' 120.0(13) . . ? O1A C1A H1A1 109.5 . . ? O1A C1A H1A2 109.5 . . ? H1A1 C1A H1A2 109.5 . . ? O1A C1A H1A3 109.5 . . ? H1A1 C1A H1A3 109.5 . . ? H1A2 C1A H1A3 109.5 . . ? C3A C2A O1A 113.2(8) . . ? C3A C2A C7A 122.7(8) . . ? O1A C2A C7A 124.0(8) . . ? C2A C3A C4A 119.0(8) . . ? C2A C3A H3AA 120.5 . . ? C4A C3A H3AA 120.5 . . ? C3A C4A C5A 120.0(7) . . ? C3A C4A H4AA 120.0 . . ? C5A C4A H4AA 120.0 . . ? C6A C5A C4A 117.7(7) . . ? C6A C5A C8A 121.5(7) . . ? C4A C5A C8A 120.5(7) . . ? C5A C6A C7A 123.6(7) . . ? C5A C6A H6AA 118.2 . . ? C7A C6A H6AA 118.2 . . ? C6A C7A C2A 116.7(8) . . ? C6A C7A H7AA 121.6 . . ? C2A C7A H7AA 121.6 . . ? N1A C8A C9A 119.1(7) . . ? N1A C8A C5A 120.5(6) . . ? C9A C8A C5A 120.3(7) . . ? C10A C9A C8A 121.0(8) . . ? C10A C9A H9AA 119.5 . . ? C8A C9A H9AA 119.5 . . ? C9A C10A C11A 119.0(7) . . ? C9A C10A H10A 120.5 . . ? C11A C10A H10A 120.5 . . ? C12A C11A C10A 119.7(8) . . ? C12A C11A H11A 120.2 . . ? C10A C11A H11A 120.2 . . ? N1A C12A C11A 121.0(8) . . ? N1A C12A C13A 117.0(6) . . ? C11A C12A C13A 122.0(7) . . ? N2A C13A C14A 119.1(7) . . ? N2A C13A C12A 113.4(6) . . ? C14A C13A C12A 127.5(7) . . ? C15A C14A C13A 121.2(7) . . ? C15A C14A H14A 119.4 . . ? C13A C14A H14A 119.4 . . ? C14A C15A C22A 117.0(6) . . ? C14A C15A C16A 123.3(7) . . ? C22A C15A C16A 119.6(7) . . ? C21A C16A C17A 120.8(8) . . ? C21A C16A C15A 119.5(7) . . ? C17A C16A C15A 119.6(8) . . ? C16A C17A C18A 118.4(9) . . ? C16A C17A H17A 120.8 . . ? C18A C17A H17A 120.8 . . ? C19A C18A C17A 121.2(9) . . ? C19A C18A H18A 119.4 . . ? C17A C18A H18A 119.4 . . ? C18A C19A C20A 120.4(8) . . ? C18A C19A H19A 119.8 . . ? C20A C19A H19A 119.8 . . ? C19A C20A C21A 118.9(9) . . ? C19A C20A H20A 120.6 . . ? C21A C20A H20A 120.6 . . ? C16A C21A C20A 120.3(7) . . ? C16A C21A H21A 119.9 . . ? C20A C21A H21A 119.9 . . ? C23A C22A C15A 120.1(7) . . ? C23A C22A H22A 120.0 . . ? C15A C22A H22A 119.9 . . ? N2A C23A C22A 120.4(7) . . ? N2A C23A C24A 114.9(6) . . ? C22A C23A C24A 124.7(7) . . ? C25A C24A N3A 122.4(6) . . ? C25A C24A C23A 122.1(7) . . ? N3A C24A C23A 115.5(6) . . ? C24A C25A C26A 119.0(7) . . ? C24A C25A H25A 120.5 . . ? C26A C25A H25A 120.5 . . ? C27A C26A C25A 118.7(8) . . ? C27A C26A H26A 120.7 . . ? C25A C26A H26A 120.7 . . ? C26A C27A C28A 121.8(7) . . ? C26A C27A H27A 119.1 . . ? C28A C27A H27A 119.1 . . ? N3A C28A C27A 120.0(7) . . ? N3A C28A C29A 122.5(7) . . ? C27A C28A C29A 117.3(7) . . ? C34A C29A C30A 120.0(7) . . ? C34A C29A C28A 121.1(7) . . ? C30A C29A C28A 118.3(7) . . ? C31A C30A C29A 120.5(8) . . ? C31A C30A H30A 119.7 . . ? C29A C30A H30A 119.7 . . ? C30A C31A C32A 119.7(8) . . ? C30A C31A H31A 120.2 . . ? C32A C31A H31A 120.2 . . ? O2A C32A C31A 119.4(8) . . ? O2A C32A C33A 119.5(9) . . ? C31A C32A C33A 121.0(7) . . ? C32A C33A C34A 118.4(8) . . ? C32A C33A H33A 120.8 . . ? C34A C33A H33A 120.8 . . ? C29A C34A C33A 120.3(8) . . ? C29A C34A H34A 119.9 . . ? C33A C34A H34A 119.9 . . ? O2A C35A H35A 109.5 . . ? O2A C35A H35B 109.5 . . ? O2A C35A H35C 109.5 . . ? O2A C35' H35G 109.5 . . ? O2A C35' H35H 109.5 . . ? H35G C35' H35H 109.5 . . ? O2A C35' H35I 109.5 . . ? H35G C35' H35I 109.5 . . ? H35H C35' H35I 109.5 . . ? C47A N4A C43A 116.5(6) . . ? C47A N4A Ru1A 111.0(5) . . ? C43A N4A Ru1A 131.1(5) . . ? C58A N5A C48A 121.7(6) . . ? C58A N5A Ru1A 119.6(5) . . ? C48A N5A Ru1A 118.6(5) . . ? C63A N6A C59A 116.2(6) . . ? C63A N6A Ru1A 133.0(5) . . ? C59A N6A Ru1A 109.9(5) . . ? C37A O3A C36A 116.6(7) . . ? C67A O4A C70A 115.9(8) . . ? O3A C36A H36A 109.5 . . ? O3A C36A H36B 109.5 . . ? H36A C36A H36B 109.5 . . ? O3A C36A H36C 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C42A C37A O3A 125.8(8) . . ? C42A C37A C38A 118.6(7) . . ? O3A C37A C38A 115.6(7) . . ? C39A C38A C37A 120.7(7) . . ? C39A C38A H38A 119.6 . . ? C37A C38A H38A 119.6 . . ? C38A C39A C40A 122.3(8) . . ? C38A C39A H39A 118.9 . . ? C40A C39A H39A 118.9 . . ? C39A C40A C41A 116.8(7) . . ? C39A C40A C43A 124.0(7) . . ? C41A C40A C43A 118.5(6) . . ? C42A C41A C40A 120.2(7) . . ? C42A C41A H41A 119.9 . . ? C40A C41A H41A 119.9 . . ? C37A C42A C41A 121.3(7) . . ? C37A C42A H42A 119.3 . . ? C41A C42A H42A 119.3 . . ? N4A C43A C44A 122.2(7) . . ? N4A C43A C40A 119.0(7) . . ? C44A C43A C40A 118.7(7) . . ? C43A C44A C45A 118.5(8) . . ? C43A C44A H44A 120.8 . . ? C45A C44A H44A 120.8 . . ? C46A C45A C44A 121.9(8) . . ? C46A C45A H45A 119.0 . . ? C44A C45A H45A 119.0 . . ? C45A C46A C47A 117.1(7) . . ? C45A C46A H46A 121.4 . . ? C47A C46A H46A 121.4 . . ? N4A C47A C46A 122.8(7) . . ? N4A C47A C48A 115.5(6) . . ? C46A C47A C48A 121.6(7) . . ? N5A C48A C49A 120.0(7) . . ? N5A C48A C47A 113.0(6) . . ? C49A C48A C47A 126.9(7) . . ? C48A C49A C50A 119.5(7) . . ? C48A C49A H49A 120.2 . . ? C50A C49A H49A 120.2 . . ? C57A C50A C49A 117.3(7) . . ? C57A C50A C51A 121.5(8) . . ? C49A C50A C51A 121.1(8) . . ? C56A C51A C52A 119.5(8) . . ? C56A C51A C50A 122.3(9) . . ? C52A C51A C50A 118.2(8) . . ? C53A C52A C51A 119.6(9) . . ? C53A C52A H52A 120.2 . . ? C51A C52A H52A 120.2 . . ? C54A C53A C52A 120.0(10) . . ? C54A C53A H53A 120.0 . . ? C52A C53A H53A 120.0 . . ? C55A C54A C53A 119.8(10) . . ? C55A C54A H54A 120.1 . . ? C53A C54A H54A 120.1 . . ? C54A C55A C56A 120.7(10) . . ? C54A C55A H55A 119.6 . . ? C56A C55A H55A 119.6 . . ? C51A C56A C55A 119.7(10) . . ? C51A C56A H56A 120.1 . . ? C55A C56A H56A 120.1 . . ? C58A C57A C50A 120.5(8) . . ? C58A C57A H57A 119.8 . . ? C50A C57A H57A 119.8 . . ? N5A C58A C57A 120.7(7) . . ? N5A C58A C59A 114.4(6) . . ? C57A C58A C59A 124.7(7) . . ? C60A C59A N6A 121.3(7) . . ? C60A C59A C58A 123.2(7) . . ? N6A C59A C58A 115.4(6) . . ? C59A C60A C61A 120.9(7) . . ? C59A C60A H60A 119.5 . . ? C61A C60A H60A 119.5 . . ? C62A C61A C60A 117.9(7) . . ? C62A C61A H61A 121.1 . . ? C60A C61A H61A 121.1 . . ? C63A C62A C61A 119.6(8) . . ? C63A C62A H62A 120.2 . . ? C61A C62A H62A 120.2 . . ? N6A C63A C62A 123.8(7) . . ? N6A C63A C64A 120.0(6) . . ? C62A C63A C64A 116.0(7) . . ? C69A C64A C65A 117.8(7) . . ? C69A C64A C63A 119.3(7) . . ? C65A C64A C63A 122.0(7) . . ? C66A C65A C64A 121.7(8) . . ? C66A C65A H65A 119.1 . . ? C64A C65A H65A 119.1 . . ? C65A C66A C67A 118.6(7) . . ? C65A C66A H66A 120.7 . . ? C67A C66A H66A 120.7 . . ? C68A C67A O4A 123.9(9) . . ? C68A C67A C66A 121.9(8) . . ? O4A C67A C66A 114.2(8) . . ? C67A C68A C69A 117.0(8) . . ? C67A C68A H68A 121.5 . . ? C69A C68A H68A 121.5 . . ? C64A C69A C68A 122.9(8) . . ? C64A C69A H69A 118.5 . . ? C68A C69A H69A 118.5 . . ? O4A C70A H70A 109.5 . . ? O4A C70A H70B 109.5 . . ? H70A C70A H70B 109.5 . . ? O4A C70A H70C 109.5 . . ? H70A C70A H70C 109.5 . . ? H70B C70A H70C 109.5 . . ? N5B Ru1B N2B 177.0(3) . . ? N5B Ru1B N3B 103.8(2) . . ? N2B Ru1B N3B 78.7(2) . . ? N5B Ru1B N4B 77.9(2) . . ? N2B Ru1B N4B 100.1(2) . . ? N3B Ru1B N4B 98.3(3) . . ? N5B Ru1B N6B 78.4(2) . . ? N2B Ru1B N6B 103.7(2) . . ? N3B Ru1B N6B 84.9(2) . . ? N4B Ru1B N6B 156.2(2) . . ? N5B Ru1B N1B 99.1(2) . . ? N2B Ru1B N1B 78.4(2) . . ? N3B Ru1B N1B 157.1(2) . . ? N4B Ru1B N1B 85.6(2) . . ? N6B Ru1B N1B 100.7(2) . . ? C8B N1B C12B 116.9(6) . . ? C8B N1B Ru1B 130.9(5) . . ? C12B N1B Ru1B 110.6(5) . . ? C13B N2B C23B 120.3(6) . . ? C13B N2B Ru1B 120.0(5) . . ? C23B N2B Ru1B 119.7(5) . . ? C28B N3B C24B 115.7(7) . . ? C28B N3B Ru1B 132.3(5) . . ? C24B N3B Ru1B 111.5(5) . . ? C1B O1B C1B' 97.3(17) . . ? C1B O1B C2B 125.2(16) . . ? C1B' O1B C2B 132.5(15) . . ? C32B O2B C35B 120.5(8) . . ? O1B C1B H1B1 109.5 . . ? O1B C1B H1B2 109.5 . . ? O1B C1B H1B3 109.5 . . ? O1B C1B' H1B4 109.5 . . ? O1B C1B' H1B5 109.5 . . ? H1B4 C1B' H1B5 109.5 . . ? O1B C1B' H1B6 109.5 . . ? H1B4 C1B' H1B6 109.5 . . ? H1B5 C1B' H1B6 109.5 . . ? O1B C2B C3B 123.7(12) . . ? O1B C2B C7B 118.1(12) . . ? C3B C2B C7B 118.0(8) . . ? C2B C3B C4B 121.5(9) . . ? C2B C3B H3BA 119.3 . . ? C4B C3B H3BA 119.3 . . ? C5B C4B C3B 120.4(9) . . ? C5B C4B H4BA 119.8 . . ? C3B C4B H4BA 119.8 . . ? C4B C5B C6B 118.5(7) . . ? C4B C5B C8B 120.9(7) . . ? C6B C5B C8B 120.1(7) . . ? C7B C6B C5B 120.5(9) . . ? C7B C6B H6BA 119.8 . . ? C5B C6B H6BA 119.8 . . ? C6B C7B C2B 120.8(10) . . ? C6B C7B H7BA 119.6 . . ? C2B C7B H7BA 119.6 . . ? N1B C8B C9B 121.2(7) . . ? N1B C8B C5B 121.2(6) . . ? C9B C8B C5B 117.1(7) . . ? C10B C9B C8B 120.4(8) . . ? C10B C9B H9BA 119.8 . . ? C8B C9B H9BA 119.8 . . ? C9B C10B C11B 120.3(8) . . ? C9B C10B H10B 119.8 . . ? C11B C10B H10B 119.8 . . ? C12B C11B C10B 117.3(7) . . ? C12B C11B H11B 121.4 . . ? C10B C11B H11B 121.4 . . ? C11B C12B N1B 123.3(7) . . ? C11B C12B C13B 121.6(7) . . ? N1B C12B C13B 115.0(6) . . ? N2B C13B C14B 121.2(7) . . ? N2B C13B C12B 112.9(6) . . ? C14B C13B C12B 125.9(7) . . ? C13B C14B C15B 119.6(7) . . ? C13B C14B H14B 120.2 . . ? C15B C14B H14B 120.2 . . ? C22B C15B C14B 118.1(7) . . ? C22B C15B C16B 121.3(7) . . ? C14B C15B C16B 120.6(7) . . ? C17B C16B C21B 118.0(7) . . ? C17B C16B C15B 123.0(8) . . ? C21B C16B C15B 118.9(8) . . ? C16B C17B C18B 121.9(9) . . ? C16B C17B H17B 119.0 . . ? C18B C17B H17B 119.0 . . ? C19B C18B C17B 119.7(9) . . ? C19B C18B H18B 120.1 . . ? C17B C18B H18B 120.1 . . ? C20B C19B C18B 118.7(9) . . ? C20B C19B H19B 120.6 . . ? C18B C19B H19B 120.6 . . ? C19B C20B C21B 121.8(10) . . ? C19B C20B H20B 119.1 . . ? C21B C20B H20B 119.1 . . ? C20B C21B C16B 119.6(9) . . ? C20B C21B H21B 120.2 . . ? C16B C21B H21B 120.2 . . ? C23B C22B C15B 120.7(8) . . ? C23B C22B H22B 119.6 . . ? C15B C22B H22B 119.6 . . ? N2B C23B C22B 120.0(7) . . ? N2B C23B C24B 112.5(6) . . ? C22B C23B C24B 127.5(7) . . ? N3B C24B C25B 122.3(7) . . ? N3B C24B C23B 116.9(7) . . ? C25B C24B C23B 120.8(6) . . ? C26B C25B C24B 119.7(7) . . ? C26B C25B H25B 120.1 . . ? C24B C25B H25B 120.1 . . ? C27B C26B C25B 119.9(9) . . ? C27B C26B H26B 120.0 . . ? C25B C26B H26B 120.1 . . ? C26B C27B C28B 119.3(8) . . ? C26B C27B H27B 120.3 . . ? C28B C27B H27B 120.3 . . ? N3B C28B C27B 122.8(7) . . ? N3B C28B C29B 120.2(7) . . ? C27B C28B C29B 116.8(7) . . ? C30B C29B C34B 119.2(7) . . ? C30B C29B C28B 118.4(8) . . ? C34B C29B C28B 121.9(7) . . ? C29B C30B C31B 119.8(8) . . ? C29B C30B H30B 120.1 . . ? C31B C30B H30B 120.1 . . ? C32B C31B C30B 121.0(8) . . ? C32B C31B H31B 119.5 . . ? C30B C31B H31B 119.5 . . ? O2B C32B C31B 117.0(8) . . ? O2B C32B C33B 123.3(8) . . ? C31B C32B C33B 119.7(7) . . ? C32B C33B C34B 119.5(8) . . ? C32B C33B H33B 120.3 . . ? C34B C33B H33B 120.3 . . ? C29B C34B C33B 120.7(8) . . ? C29B C34B H34B 119.6 . . ? C33B C34B H34B 119.6 . . ? O2B C35B H35D 109.5 . . ? O2B C35B H35E 109.5 . . ? H35D C35B H35E 109.5 . . ? O2B C35B H35F 109.5 . . ? H35D C35B H35F 109.5 . . ? H35E C35B H35F 109.5 . . ? C47B N4B C43B 117.5(6) . . ? C47B N4B Ru1B 111.0(5) . . ? C43B N4B Ru1B 130.5(5) . . ? C48B N5B C58B 120.1(6) . . ? C48B N5B Ru1B 120.2(5) . . ? C58B N5B Ru1B 119.4(5) . . ? C59B N6B C63B 116.7(6) . . ? C59B N6B Ru1B 111.0(5) . . ? C63B N6B Ru1B 131.0(5) . . ? C37B O3B C36B 106.6(10) . . ? C67B O4B C70B 116.1(7) . . ? O3B C36B H36D 109.5 . . ? O3B C36B H36E 109.5 . . ? H36D C36B H36E 109.5 . . ? O3B C36B H36F 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? C38B C37B O3B 132.3(10) . . ? C38B C37B C42B 122.3(8) . . ? O3B C37B C42B 105.3(10) . . ? C37B C38B C39B 121.0(10) . . ? C37B C38B H38B 119.5 . . ? C39B C38B H38B 119.5 . . ? C38B C39B C40B 121.3(11) . . ? C38B C39B H39B 119.4 . . ? C40B C39B H39B 119.4 . . ? C41B C40B C39B 120.4(8) . . ? C41B C40B C43B 121.4(7) . . ? C39B C40B C43B 117.4(9) . . ? C40B C41B C42B 119.6(10) . . ? C40B C41B H41B 120.2 . . ? C42B C41B H41B 120.2 . . ? C41B C42B C37B 115.1(10) . . ? C41B C42B H42B 122.5 . . ? C37B C42B H42B 122.5 . . ? N4B C43B C44B 121.0(7) . . ? N4B C43B C40B 119.3(7) . . ? C44B C43B C40B 119.2(7) . . ? C43B C44B C45B 120.2(8) . . ? C43B C44B H44B 119.9 . . ? C45B C44B H44B 119.9 . . ? C46B C45B C44B 117.7(8) . . ? C46B C45B H45B 121.1 . . ? C44B C45B H45B 121.1 . . ? C47B C46B C45B 120.8(7) . . ? C47B C46B H46B 119.6 . . ? C45B C46B H46B 119.6 . . ? C46B C47B N4B 122.5(7) . . ? C46B C47B C48B 122.3(6) . . ? N4B C47B C48B 114.9(6) . . ? N5B C48B C49B 121.2(7) . . ? N5B C48B C47B 112.4(6) . . ? C49B C48B C47B 126.1(7) . . ? C48B C49B C50B 119.9(7) . . ? C48B C49B H49B 120.0 . . ? C50B C49B H49B 120.0 . . ? C49B C50B C57B 118.7(7) . . ? C49B C50B C51B 121.2(7) . . ? C57B C50B C51B 120.1(7) . . ? C56B C51B C52B 118.5(7) . . ? C56B C51B C50B 120.3(7) . . ? C52B C51B C50B 121.1(7) . . ? C53B C52B C51B 122.6(9) . . ? C53B C52B H52B 118.7 . . ? C51B C52B H52B 118.7 . . ? C52B C53B C54B 118.4(9) . . ? C52B C53B H53B 120.8 . . ? C54B C53B H53B 120.8 . . ? C55B C54B C53B 119.5(8) . . ? C55B C54B H54B 120.3 . . ? C53B C54B H54B 120.3 . . ? C54B C55B C56B 121.0(9) . . ? C54B C55B H55B 119.5 . . ? C56B C55B H55B 119.5 . . ? C55B C56B C51B 119.9(8) . . ? C55B C56B H56B 120.1 . . ? C51B C56B H56B 120.1 . . ? C58B C57B C50B 118.8(7) . . ? C58B C57B H57B 120.6 . . ? C50B C57B H57B 120.6 . . ? N5B C58B C57B 121.1(7) . . ? N5B C58B C59B 113.5(6) . . ? C57B C58B C59B 125.3(7) . . ? N6B C59B C60B 122.9(7) . . ? N6B C59B C58B 115.8(6) . . ? C60B C59B C58B 121.3(6) . . ? C59B C60B C61B 119.8(7) . . ? C59B C60B H60B 120.1 . . ? C61B C60B H60B 120.1 . . ? C60B C61B C62B 118.6(7) . . ? C60B C61B H61B 120.7 . . ? C62B C61B H61B 120.7 . . ? C63B C62B C61B 119.4(7) . . ? C63B C62B H62B 120.3 . . ? C61B C62B H62B 120.3 . . ? N6B C63B C62B 122.4(6) . . ? N6B C63B C64B 120.8(6) . . ? C62B C63B C64B 116.8(7) . . ? C69B C64B C65B 118.6(7) . . ? C69B C64B C63B 121.2(7) . . ? C65B C64B C63B 118.8(6) . . ? C66B C65B C64B 121.7(8) . . ? C66B C65B H65B 119.2 . . ? C64B C65B H65B 119.2 . . ? C65B C66B C67B 120.5(8) . . ? C65B C66B H66B 119.8 . . ? C67B C66B H66B 119.8 . . ? C68B C67B O4B 114.0(7) . . ? C68B C67B C66B 120.0(7) . . ? O4B C67B C66B 125.9(8) . . ? C67B C68B C69B 119.7(7) . . ? C67B C68B H68B 120.1 . . ? C69B C68B H68B 120.1 . . ? C64B C69B C68B 119.4(7) . . ? C64B C69B H69B 120.3 . . ? C68B C69B H69B 120.3 . . ? O4B C70B H70D 109.5 . . ? O4B C70B H70E 109.5 . . ? H70D C70B H70E 109.5 . . ? O4B C70B H70F 109.5 . . ? H70D C70B H70F 109.5 . . ? H70E C70B H70F 109.5 . . ? F15 P1 F11 178.9(4) . . ? F15 P1 F14 91.3(4) . . ? F11 P1 F14 89.3(4) . . ? F15 P1 F12 89.8(4) . . ? F11 P1 F12 91.2(4) . . ? F14 P1 F12 89.0(4) . . ? F15 P1 F10 90.0(4) . . ? F11 P1 F10 89.0(4) . . ? F14 P1 F10 91.8(4) . . ? F12 P1 F10 179.2(4) . . ? F15 P1 F13 90.4(4) . . ? F11 P1 F13 89.1(4) . . ? F14 P1 F13 178.3(5) . . ? F12 P1 F13 90.5(4) . . ? F10 P1 F13 88.7(4) . . ? F25 P2 F20 90.9(3) . . ? F25 P2 F23 179.7(4) . . ? F20 P2 F23 89.3(4) . . ? F25 P2 F24 89.7(4) . . ? F20 P2 F24 90.0(4) . . ? F23 P2 F24 90.0(3) . . ? F25 P2 F22 91.4(4) . . ? F20 P2 F22 90.3(4) . . ? F23 P2 F22 88.8(3) . . ? F24 P2 F22 178.8(4) . . ? F25 P2 F21 89.6(4) . . ? F20 P2 F21 179.3(4) . . ? F23 P2 F21 90.3(4) . . ? F24 P2 F21 90.5(4) . . ? F22 P2 F21 89.1(3) . . ? F33 P3 F35 91.1(7) . . ? F33 P3 F30 89.7(4) . . ? F35 P3 F30 91.3(5) . . ? F33 P3 F34 91.2(6) . . ? F35 P3 F34 177.4(6) . . ? F30 P3 F34 89.9(5) . . ? F33 P3 F32 90.1(5) . . ? F35 P3 F32 85.9(5) . . ? F30 P3 F32 177.2(5) . . ? F34 P3 F32 92.9(5) . . ? F33 P3 F31 179.0(5) . . ? F35 P3 F31 88.6(5) . . ? F30 P3 F31 89.3(4) . . ? F34 P3 F31 89.1(5) . . ? F32 P3 F31 90.8(4) . . ? F40 P4 F41 87(3) . . ? F40 P4 F44 83(3) . . ? F41 P4 F44 159(3) . . ? F40 P4 F45 175(3) . . ? F41 P4 F45 92(2) . . ? F44 P4 F45 100(3) . . ? F40 P4 F42 81(2) . . ? F41 P4 F42 82(3) . . ? F44 P4 F42 78(2) . . ? F45 P4 F42 104(3) . . ? F40 P4 F43 86(2) . . ? F41 P4 F43 96(2) . . ? F44 P4 F43 101(3) . . ? F45 P4 F43 90(3) . . ? F42 P4 F43 166(3) . . ? F43' P4' F42' 174(3) . . ? F43' P4' F45' 87.8(16) . . ? F42' P4' F45' 86.3(17) . . ? F43' P4' F41' 85.5(17) . . ? F42' P4' F41' 93.7(14) . . ? F45' P4' F41' 93.2(18) . . ? F43' P4' F44' 83.9(17) . . ? F42' P4' F44' 97(2) . . ? F45' P4' F44' 91(2) . . ? F41' P4' F44' 168.6(18) . . ? F43' P4' F40' 89.5(17) . . ? F42' P4' F40' 96(2) . . ? F45' P4' F40' 176.8(17) . . ? F41' P4' F40' 88.4(16) . . ? F44' P4' F40' 87.3(18) . . ? N100 C100 C101 177.1(14) . . ? C100 C101 H10C 109.5 . . ? C100 C101 H10D 109.5 . . ? H10C C101 H10D 109.5 . . ? C100 C101 H10E 109.5 . . ? H10C C101 H10E 109.5 . . ? H10D C101 H10E 109.5 . . ? N200 C200 C201 169(4) . . ? C200 C201 H20C 109.5 . . ? C200 C201 H20D 109.5 . . ? H20C C201 H20D 109.5 . . ? C200 C201 H20E 109.5 . . ? H20C C201 H20E 109.5 . . ? H20D C201 H20E 109.5 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.203 _refine_diff_density_min -0.781 _refine_diff_density_rms 0.106 # start Validation Reply Form _vrf_PLAT111_sb35 ; PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem RESPONSE: Additional symmetry doesn't truely exist, P21 is the correct space group. ; # end Validation Reply Form # Attachment '- sb44.cif' data_sb44 _database_code_depnum_ccdc_archive 'CCDC 783176' #TrackingRef '- sb44.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C70 H54 Fe N6 O4, C3 H6 O, 2(F6 P)' _chemical_formula_sum 'C73 H60 F12 Fe N6 O5 P2' _chemical_formula_weight 1447.06 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.7926(9) _cell_length_b 15.6055(10) _cell_length_c 15.6741(9) _cell_angle_alpha 111.134(4) _cell_angle_beta 101.562(5) _cell_angle_gamma 96.870(5) _cell_volume 3232.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.487 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1488 _exptl_absorpt_coefficient_mu 0.376 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8795 _exptl_absorpt_correction_T_max 0.9851 _exptl_absorpt_process_details '(Blessing 1951)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51373 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 28.00 _reflns_number_total 15538 _reflns_number_gt 13999 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Stoe IPDS' _computing_cell_refinement 'Stoe IPDS' _computing_data_reduction 'Stoe IPDS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+2.1552P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15538 _refine_ls_number_parameters 916 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0512 _refine_ls_R_factor_gt 0.0451 _refine_ls_wR_factor_ref 0.1158 _refine_ls_wR_factor_gt 0.1121 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _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 0.745471(16) 0.805048(15) 0.619135(15) 0.01821(6) Uani 1 1 d . . . N1 N 0.67807(9) 0.92435(9) 0.62584(10) 0.0201(3) Uani 1 1 d . . . N2 N 0.78135(9) 0.89093(9) 0.76281(9) 0.0199(2) Uani 1 1 d . . . N3 N 0.85795(10) 0.74118(10) 0.69864(10) 0.0216(3) Uani 1 1 d . . . O1 O 0.47307(11) 0.61265(10) 0.21833(9) 0.0354(3) Uani 1 1 d . . . O2 O 0.95805(11) 0.54763(11) 0.30154(10) 0.0395(3) Uani 1 1 d . . . C1 C 0.47402(18) 0.60967(18) 0.12671(14) 0.0463(5) Uani 1 1 d . . . H1A H 0.4427 0.6580 0.1153 0.070 Uiso 1 1 calc R . . H1B H 0.4405 0.5476 0.0786 0.070 Uiso 1 1 calc R . . H1C H 0.5394 0.6214 0.1230 0.070 Uiso 1 1 calc R . . C2 C 0.51290(12) 0.69497(13) 0.29410(12) 0.0260(3) Uani 1 1 d . . . C3 C 0.56251(13) 0.77446(13) 0.29042(12) 0.0283(3) Uani 1 1 d . . . H3A H 0.5706 0.7741 0.2317 0.034 Uiso 1 1 calc R . . C4 C 0.60015(12) 0.85437(13) 0.37313(13) 0.0268(3) Uani 1 1 d . . . H4A H 0.6319 0.9094 0.3700 0.032 Uiso 1 1 calc R . . C5 C 0.59238(11) 0.85568(11) 0.46072(12) 0.0222(3) Uani 1 1 d . . . C6 C 0.54223(12) 0.77482(12) 0.46237(12) 0.0256(3) Uani 1 1 d . . . H6A H 0.5359 0.7742 0.5213 0.031 Uiso 1 1 calc R . . C7 C 0.50198(13) 0.69639(13) 0.38081(12) 0.0284(3) Uani 1 1 d . . . H7A H 0.4665 0.6429 0.3834 0.034 Uiso 1 1 calc R . . C8 C 0.63156(11) 0.93860(11) 0.55035(12) 0.0222(3) Uani 1 1 d . . . C9 C 0.61665(13) 1.02765(12) 0.55880(14) 0.0290(4) Uani 1 1 d . . . H9A H 0.5879 1.0376 0.5043 0.035 Uiso 1 1 calc R . . C10 C 0.64392(14) 1.10091(12) 0.64661(15) 0.0321(4) Uani 1 1 d . . . H10A H 0.6333 1.1616 0.6534 0.039 Uiso 1 1 calc R . . C11 C 0.68706(13) 1.08502(12) 0.72493(14) 0.0287(3) Uani 1 1 d . . . H11A H 0.7042 1.1339 0.7865 0.034 Uiso 1 1 calc R . . C12 C 0.70477(11) 0.99640(11) 0.71177(12) 0.0220(3) Uani 1 1 d . . . C13 C 0.75609(11) 0.97467(11) 0.79004(12) 0.0220(3) Uani 1 1 d . . . C14 C 0.77617(12) 1.03373(12) 0.88514(12) 0.0272(3) Uani 1 1 d . . . H14A H 0.7589 1.0932 0.9032 0.033 Uiso 1 1 calc R . . C15 C 0.82180(12) 1.00542(14) 0.95390(12) 0.0300(4) Uani 1 1 d . . . C16 C 0.83729(14) 1.06536(16) 1.05577(13) 0.0379(5) Uani 1 1 d . . . C17 C 0.86964(17) 1.16222(19) 1.08924(17) 0.0535(7) Uani 1 1 d . . . H17A H 0.8851 1.1896 1.0474 0.064 Uiso 1 1 calc R . . C18 C 0.87936(19) 1.2189(2) 1.18360(19) 0.0667(9) Uani 1 1 d . . . H18A H 0.9018 1.2849 1.2061 0.080 Uiso 1 1 calc R . . C19 C 0.85679(18) 1.1803(2) 1.24409(16) 0.0658(9) Uani 1 1 d . . . H19A H 0.8630 1.2195 1.3084 0.079 Uiso 1 1 calc R . . C20 C 0.8250(2) 1.0844(3) 1.21213(16) 0.0630(8) Uani 1 1 d . . . H20A H 0.8095 1.0579 1.2545 0.076 Uiso 1 1 calc R . . C21 C 0.82664(11) 0.86320(12) 0.82814(11) 0.0231(3) Uani 1 1 d . . . C22 C 0.81546(17) 1.0261(2) 1.11745(15) 0.0473(6) Uani 1 1 d . . . H22A H 0.7942 0.9601 1.0957 0.057 Uiso 1 1 calc R . . C23 C 0.84768(13) 0.91869(14) 0.92450(12) 0.0297(4) Uani 1 1 d . . . H23A H 0.8794 0.8976 0.9698 0.036 Uiso 1 1 calc R . . C24 C 0.85168(11) 0.77016(12) 0.78931(12) 0.0233(3) Uani 1 1 d . . . C25 C 0.86476(14) 0.71659(14) 0.84298(13) 0.0312(4) Uani 1 1 d . . . H25A H 0.8595 0.7391 0.9064 0.037 Uiso 1 1 calc R . . C26 C 0.88563(15) 0.62942(15) 0.80149(15) 0.0361(4) Uani 1 1 d . . . H26A H 0.8919 0.5896 0.8351 0.043 Uiso 1 1 calc R . . C27 C 0.89724(14) 0.60076(14) 0.71128(14) 0.0321(4) Uani 1 1 d . . . H27A H 0.9137 0.5419 0.6830 0.038 Uiso 1 1 calc R . . C28 C 0.88461(12) 0.65881(12) 0.66117(12) 0.0234(3) Uani 1 1 d . . . C29 C 0.90404(12) 0.63134(12) 0.56693(12) 0.0235(3) Uani 1 1 d . . . C30 C 0.95160(12) 0.69749(12) 0.54225(12) 0.0256(3) Uani 1 1 d . . . H30A H 0.9701 0.7612 0.5860 0.031 Uiso 1 1 calc R . . C31 C 0.97281(12) 0.67259(13) 0.45504(13) 0.0278(3) Uani 1 1 d . . . H31A H 1.0062 0.7186 0.4398 0.033 Uiso 1 1 calc R . . C32 C 0.94460(13) 0.57977(13) 0.39065(13) 0.0290(4) Uani 1 1 d . . . C33 C 0.89937(13) 0.51207(13) 0.41513(13) 0.0297(4) Uani 1 1 d . . . H33A H 0.8819 0.4482 0.3716 0.036 Uiso 1 1 calc R . . C34 C 0.87988(12) 0.53748(12) 0.50249(13) 0.0272(3) Uani 1 1 d . . . H34A H 0.8498 0.4907 0.5190 0.033 Uiso 1 1 calc R . . C35 C 0.99752(19) 0.61611(19) 0.27092(17) 0.0477(5) Uani 1 1 d . . . H35A H 0.9561 0.6607 0.2716 0.072 Uiso 1 1 calc R . . H35B H 1.0036 0.5846 0.2064 0.072 Uiso 1 1 calc R . . H35C H 1.0599 0.6499 0.3138 0.072 Uiso 1 1 calc R . . N4 N 0.63192(9) 0.69988(9) 0.64455(9) 0.0189(2) Uani 1 1 d . . . N5 N 0.70959(9) 0.68033(9) 0.50028(9) 0.0180(2) Uani 1 1 d . . . N6 N 0.81444(9) 0.83734(9) 0.51713(9) 0.0191(2) Uani 1 1 d . . . O3 O 0.50971(12) 1.05750(10) 0.91297(10) 0.0381(3) Uani 1 1 d . . . O4 O 0.99348(10) 1.18580(10) 0.90679(10) 0.0357(3) Uani 1 1 d . . . C36 C 0.4533(2) 1.09924(19) 0.8626(2) 0.0642(8) Uani 1 1 d . . . H36A H 0.4856 1.1138 0.8191 0.096 Uiso 1 1 calc R . . H36B H 0.4423 1.1573 0.9073 0.096 Uiso 1 1 calc R . . H36C H 0.3927 1.0557 0.8263 0.096 Uiso 1 1 calc R . . C37 C 0.52906(13) 0.97352(12) 0.86233(12) 0.0259(3) Uani 1 1 d . . . C38 C 0.58218(13) 0.93417(12) 0.91631(12) 0.0261(3) Uani 1 1 d . . . H38A H 0.6013 0.9653 0.9834 0.031 Uiso 1 1 calc R . . C39 C 0.60703(12) 0.85002(12) 0.87243(11) 0.0232(3) Uani 1 1 d . . . H39A H 0.6420 0.8226 0.9096 0.028 Uiso 1 1 calc R . . C40 C 0.58109(11) 0.80490(11) 0.77379(11) 0.0211(3) Uani 1 1 d . . . C41 C 0.52584(12) 0.84378(12) 0.72114(11) 0.0245(3) Uani 1 1 d . . . H41A H 0.5059 0.8122 0.6541 0.029 Uiso 1 1 calc R . . C42 C 0.49923(13) 0.92776(13) 0.76448(12) 0.0267(3) Uani 1 1 d . . . H42A H 0.4612 0.9535 0.7277 0.032 Uiso 1 1 calc R . . C43 C 0.60541(11) 0.71407(11) 0.72523(11) 0.0205(3) Uani 1 1 d . . . C44 C 0.59709(13) 0.64379(12) 0.76050(12) 0.0254(3) Uani 1 1 d . . . H44A H 0.5809 0.6560 0.8188 0.031 Uiso 1 1 calc R . . C45 C 0.61263(14) 0.55678(12) 0.70995(13) 0.0294(4) Uani 1 1 d . . . H45A H 0.6100 0.5092 0.7344 0.035 Uiso 1 1 calc R . . C46 C 0.63220(13) 0.53932(12) 0.62288(12) 0.0263(3) Uani 1 1 d . . . H46A H 0.6394 0.4788 0.5849 0.032 Uiso 1 1 calc R . . C47 C 0.64092(11) 0.61250(11) 0.59278(11) 0.0201(3) Uani 1 1 d . . . C48 C 0.66442(11) 0.60125(10) 0.50203(11) 0.0188(3) Uani 1 1 d . . . C49 C 0.64124(11) 0.51659(11) 0.42395(11) 0.0211(3) Uani 1 1 d . . . H49A H 0.6094 0.4614 0.4267 0.025 Uiso 1 1 calc R . . C50 C 0.66516(11) 0.51318(11) 0.34103(11) 0.0203(3) Uani 1 1 d . . . C51 C 0.64655(12) 0.42367(11) 0.25818(11) 0.0221(3) Uani 1 1 d . . . C52 C 0.65736(13) 0.34157(12) 0.27124(12) 0.0262(3) Uani 1 1 d . . . H52A H 0.6748 0.3432 0.3336 0.031 Uiso 1 1 calc R . . C53 C 0.64294(14) 0.25766(13) 0.19404(14) 0.0323(4) Uani 1 1 d . . . H53A H 0.6517 0.2021 0.2036 0.039 Uiso 1 1 calc R . . C54 C 0.61604(17) 0.25428(14) 0.10355(15) 0.0423(5) Uani 1 1 d . . . H54A H 0.6061 0.1966 0.0505 0.051 Uiso 1 1 calc R . . C55 C 0.6036(2) 0.33516(17) 0.09019(14) 0.0525(6) Uani 1 1 d . . . H55A H 0.5840 0.3325 0.0276 0.063 Uiso 1 1 calc R . . C56 C 0.61934(17) 0.41993(14) 0.16648(13) 0.0383(5) Uani 1 1 d . . . H56A H 0.6116 0.4754 0.1563 0.046 Uiso 1 1 calc R . . C57 C 0.71119(11) 0.59629(11) 0.34029(11) 0.0209(3) Uani 1 1 d . . . H57A H 0.7273 0.5966 0.2847 0.025 Uiso 1 1 calc R . . C58 C 0.73326(11) 0.67836(11) 0.42126(11) 0.0185(3) Uani 1 1 d . . . C59 C 0.78619(11) 0.76886(11) 0.42895(11) 0.0192(3) Uani 1 1 d . . . C60 C 0.80434(12) 0.78187(12) 0.35047(12) 0.0249(3) Uani 1 1 d . . . H60A H 0.7850 0.7316 0.2897 0.030 Uiso 1 1 calc R . . C61 C 0.85112(13) 0.86924(13) 0.36215(13) 0.0303(4) Uani 1 1 d . . . H61A H 0.8630 0.8804 0.3093 0.036 Uiso 1 1 calc R . . C62 C 0.88007(13) 0.93965(13) 0.45157(13) 0.0296(4) Uani 1 1 d . . . H62A H 0.9117 1.0003 0.4609 0.036 Uiso 1 1 calc R . . C63 C 0.86281(11) 0.92177(11) 0.52904(12) 0.0227(3) Uani 1 1 d . . . C64 C 0.89952(11) 0.99367(11) 0.62693(12) 0.0234(3) Uani 1 1 d . . . C65 C 0.89129(13) 1.08640(12) 0.64819(13) 0.0278(3) Uani 1 1 d . . . H65A H 0.8638 1.1044 0.5987 0.033 Uiso 1 1 calc R . . C66 C 0.92271(13) 1.15329(12) 0.74086(14) 0.0302(4) Uani 1 1 d . . . H66A H 0.9157 1.2162 0.7547 0.036 Uiso 1 1 calc R . . C67 C 0.96441(12) 1.12765(12) 0.81308(13) 0.0271(3) Uani 1 1 d . . . C68 C 0.97727(12) 1.03614(12) 0.79180(13) 0.0273(3) Uani 1 1 d . . . H68A H 1.0087 1.0192 0.8405 0.033 Uiso 1 1 calc R . . C69 C 0.94446(12) 0.97009(12) 0.70003(12) 0.0254(3) Uani 1 1 d . . . H69A H 0.9526 0.9075 0.6863 0.030 Uiso 1 1 calc R . . C70 C 0.98236(18) 1.28018(15) 0.93079(16) 0.0450(5) Uani 1 1 d . . . H70A H 1.0184 1.3097 0.8989 0.067 Uiso 1 1 calc R . . H70B H 1.0056 1.3151 0.9996 0.067 Uiso 1 1 calc R . . H70C H 0.9154 1.2808 0.9104 0.067 Uiso 1 1 calc R . . P1 P 0.73210(4) 0.69683(4) 1.06313(4) 0.03510(12) Uani 1 1 d . . . F10 F 0.69016(13) 0.76732(14) 1.13881(12) 0.0699(5) Uani 1 1 d . . . F11 F 0.75681(14) 0.77383(13) 1.02255(13) 0.0697(5) Uani 1 1 d . . . F12 F 0.77767(17) 0.62895(13) 0.99017(13) 0.0817(6) Uani 1 1 d . . . F13 F 0.83148(11) 0.73483(15) 1.13883(11) 0.0691(5) Uani 1 1 d . . . F14 F 0.70870(15) 0.62095(13) 1.10557(14) 0.0760(5) Uani 1 1 d . . . F15 F 0.63295(15) 0.6619(2) 0.99067(15) 0.1142(10) Uani 1 1 d . . . P2 P 0.73028(4) 0.26405(4) 0.50873(5) 0.04374(14) Uani 1 1 d . . . F20 F 0.65220(10) 0.32050(10) 0.48555(10) 0.0478(3) Uani 1 1 d . . . F21 F 0.65006(13) 0.17175(11) 0.46998(13) 0.0701(5) Uani 1 1 d . . . F22 F 0.71203(17) 0.28702(16) 0.61064(13) 0.0909(7) Uani 1 1 d . . . F23 F 0.80766(14) 0.20804(17) 0.5316(2) 0.1040(9) Uani 1 1 d . . . F24 F 0.80740(14) 0.35763(17) 0.5518(2) 0.1211(11) Uani 1 1 d . . . F25 F 0.7440(2) 0.2398(2) 0.40650(19) 0.1245(12) Uani 1 1 d . . . O100 O 0.7383(3) 0.2788(3) 0.9192(3) 0.0704(12) Uani 0.50 1 d P A 1 C100 C 0.7750(4) 0.3601(4) 0.9408(5) 0.0618(16) Uani 0.50 1 d P A 1 C101 C 0.8217(3) 0.4300(3) 1.0343(3) 0.0976(14) Uani 0.50 1 d P A 1 H10B H 0.7871 0.4809 1.0498 0.146 Uiso 0.50 1 calc PR A 1 H10C H 0.8863 0.4554 1.0361 0.146 Uiso 0.50 1 calc PR A 1 H10D H 0.8236 0.4013 1.0807 0.146 Uiso 0.50 1 calc PR A 1 C102 C 0.7785(3) 0.4072(3) 0.8620(3) 0.0979(13) Uani 0.50 1 d P A 1 H10E H 0.7447 0.3604 0.7986 0.147 Uiso 0.50 1 calc PR A 1 H10F H 0.8443 0.4274 0.8635 0.147 Uiso 0.50 1 calc PR A 1 H10G H 0.7484 0.4615 0.8772 0.147 Uiso 0.50 1 calc PR A 1 O200 O 0.9308(3) 0.4874(3) 0.9572(4) 0.0861(16) Uani 0.50 1 d P B 2 C200 C 0.8509(4) 0.4494(4) 0.9471(5) 0.0635(16) Uani 0.50 1 d P B 2 C201 C 0.8217(3) 0.4300(3) 1.0343(3) 0.0976(14) Uani 0.50 1 d P B 2 H20B H 0.8787 0.4430 1.0852 0.146 Uiso 0.50 1 calc PR B 2 H20C H 0.7894 0.3642 1.0118 0.146 Uiso 0.50 1 calc PR B 2 H20D H 0.7795 0.4711 1.0585 0.146 Uiso 0.50 1 calc PR B 2 C202 C 0.7785(3) 0.4072(3) 0.8620(3) 0.0979(13) Uani 0.50 1 d P B 2 H20E H 0.8043 0.4056 0.8087 0.147 Uiso 0.50 1 calc PR B 2 H20F H 0.7287 0.4435 0.8652 0.147 Uiso 0.50 1 calc PR B 2 H20G H 0.7520 0.3429 0.8529 0.147 Uiso 0.50 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.02336(11) 0.01511(10) 0.01685(10) 0.00646(8) 0.00657(8) 0.00394(8) N1 0.0201(6) 0.0182(6) 0.0246(6) 0.0102(5) 0.0082(5) 0.0039(5) N2 0.0193(6) 0.0204(6) 0.0206(6) 0.0078(5) 0.0073(5) 0.0037(5) N3 0.0212(6) 0.0236(6) 0.0225(6) 0.0108(5) 0.0066(5) 0.0061(5) O1 0.0450(8) 0.0354(7) 0.0212(6) 0.0095(5) 0.0069(5) 0.0007(6) O2 0.0496(9) 0.0442(8) 0.0329(7) 0.0148(6) 0.0222(6) 0.0217(7) C1 0.0565(14) 0.0541(13) 0.0218(9) 0.0111(9) 0.0098(9) 0.0008(11) C2 0.0263(8) 0.0310(8) 0.0233(8) 0.0135(7) 0.0058(6) 0.0080(7) C3 0.0313(9) 0.0360(9) 0.0258(8) 0.0194(7) 0.0102(7) 0.0090(7) C4 0.0274(8) 0.0306(8) 0.0305(8) 0.0207(7) 0.0086(7) 0.0061(7) C5 0.0212(7) 0.0238(7) 0.0260(8) 0.0141(6) 0.0061(6) 0.0075(6) C6 0.0297(8) 0.0273(8) 0.0224(7) 0.0128(6) 0.0087(6) 0.0034(7) C7 0.0325(9) 0.0283(8) 0.0261(8) 0.0143(7) 0.0087(7) 0.0003(7) C8 0.0199(7) 0.0233(7) 0.0288(8) 0.0147(6) 0.0085(6) 0.0059(6) C9 0.0279(8) 0.0259(8) 0.0400(10) 0.0199(7) 0.0088(7) 0.0086(7) C10 0.0326(9) 0.0205(8) 0.0482(11) 0.0170(8) 0.0125(8) 0.0090(7) C11 0.0291(8) 0.0186(7) 0.0368(9) 0.0079(7) 0.0111(7) 0.0050(6) C12 0.0202(7) 0.0187(7) 0.0275(8) 0.0085(6) 0.0090(6) 0.0031(6) C13 0.0194(7) 0.0201(7) 0.0249(8) 0.0065(6) 0.0080(6) 0.0023(6) C14 0.0249(8) 0.0244(8) 0.0269(8) 0.0030(6) 0.0092(6) 0.0036(6) C15 0.0230(8) 0.0374(9) 0.0217(8) 0.0029(7) 0.0068(6) 0.0038(7) C16 0.0258(9) 0.0526(12) 0.0226(8) 0.0000(8) 0.0050(7) 0.0114(8) C17 0.0411(12) 0.0562(14) 0.0359(11) -0.0098(10) 0.0132(9) -0.0046(10) C18 0.0432(13) 0.0729(18) 0.0416(13) -0.0216(13) 0.0105(11) 0.0005(12) C19 0.0382(12) 0.104(2) 0.0243(10) -0.0115(12) 0.0033(9) 0.0282(14) C20 0.0573(15) 0.109(3) 0.0255(10) 0.0204(13) 0.0132(10) 0.0445(17) C21 0.0191(7) 0.0289(8) 0.0221(7) 0.0107(6) 0.0062(6) 0.0050(6) C22 0.0456(12) 0.0708(16) 0.0266(9) 0.0151(10) 0.0097(8) 0.0290(12) C23 0.0252(8) 0.0404(10) 0.0216(8) 0.0098(7) 0.0057(6) 0.0087(7) C24 0.0212(7) 0.0283(8) 0.0235(7) 0.0128(6) 0.0068(6) 0.0068(6) C25 0.0356(9) 0.0404(10) 0.0269(8) 0.0204(8) 0.0121(7) 0.0126(8) C26 0.0451(11) 0.0389(10) 0.0383(10) 0.0273(9) 0.0142(9) 0.0156(9) C27 0.0378(10) 0.0309(9) 0.0361(9) 0.0195(8) 0.0117(8) 0.0154(8) C28 0.0223(7) 0.0243(7) 0.0270(8) 0.0128(6) 0.0072(6) 0.0074(6) C29 0.0224(7) 0.0246(8) 0.0280(8) 0.0126(6) 0.0088(6) 0.0107(6) C30 0.0238(8) 0.0249(8) 0.0297(8) 0.0109(7) 0.0084(6) 0.0088(6) C31 0.0249(8) 0.0309(9) 0.0341(9) 0.0159(7) 0.0132(7) 0.0104(7) C32 0.0273(8) 0.0355(9) 0.0298(8) 0.0133(7) 0.0132(7) 0.0169(7) C33 0.0313(9) 0.0257(8) 0.0325(9) 0.0088(7) 0.0097(7) 0.0133(7) C34 0.0276(8) 0.0241(8) 0.0341(9) 0.0139(7) 0.0097(7) 0.0102(7) C35 0.0569(14) 0.0608(14) 0.0402(11) 0.0262(11) 0.0277(11) 0.0210(12) N4 0.0218(6) 0.0178(6) 0.0184(6) 0.0075(5) 0.0076(5) 0.0040(5) N5 0.0195(6) 0.0181(6) 0.0188(6) 0.0086(5) 0.0071(5) 0.0052(5) N6 0.0197(6) 0.0192(6) 0.0211(6) 0.0102(5) 0.0063(5) 0.0049(5) O3 0.0548(9) 0.0279(7) 0.0340(7) 0.0086(6) 0.0174(6) 0.0199(6) O4 0.0402(7) 0.0279(7) 0.0303(7) 0.0042(5) 0.0069(6) 0.0033(6) C36 0.095(2) 0.0474(14) 0.0559(15) 0.0177(12) 0.0175(15) 0.0478(15) C37 0.0306(8) 0.0218(7) 0.0283(8) 0.0084(6) 0.0153(7) 0.0082(6) C38 0.0305(8) 0.0268(8) 0.0192(7) 0.0062(6) 0.0093(6) 0.0051(7) C39 0.0246(7) 0.0264(8) 0.0203(7) 0.0095(6) 0.0088(6) 0.0052(6) C40 0.0224(7) 0.0217(7) 0.0211(7) 0.0082(6) 0.0105(6) 0.0044(6) C41 0.0271(8) 0.0284(8) 0.0194(7) 0.0090(6) 0.0090(6) 0.0073(6) C42 0.0296(8) 0.0302(8) 0.0264(8) 0.0144(7) 0.0113(7) 0.0108(7) C43 0.0213(7) 0.0211(7) 0.0187(7) 0.0069(6) 0.0070(6) 0.0029(6) C44 0.0325(8) 0.0249(8) 0.0212(7) 0.0100(6) 0.0122(6) 0.0025(6) C45 0.0435(10) 0.0211(8) 0.0271(8) 0.0125(7) 0.0140(7) 0.0018(7) C46 0.0375(9) 0.0187(7) 0.0251(8) 0.0092(6) 0.0132(7) 0.0048(6) C47 0.0234(7) 0.0183(7) 0.0191(7) 0.0069(6) 0.0083(6) 0.0028(6) C48 0.0218(7) 0.0178(7) 0.0192(7) 0.0084(6) 0.0079(5) 0.0052(5) C49 0.0250(7) 0.0180(7) 0.0212(7) 0.0074(6) 0.0091(6) 0.0039(6) C50 0.0214(7) 0.0209(7) 0.0186(7) 0.0070(6) 0.0054(6) 0.0066(6) C51 0.0249(7) 0.0213(7) 0.0184(7) 0.0052(6) 0.0076(6) 0.0041(6) C52 0.0310(8) 0.0224(8) 0.0235(8) 0.0077(6) 0.0071(6) 0.0046(6) C53 0.0360(9) 0.0219(8) 0.0360(9) 0.0062(7) 0.0138(8) 0.0041(7) C54 0.0575(13) 0.0274(9) 0.0293(9) -0.0025(7) 0.0157(9) -0.0004(9) C55 0.0886(19) 0.0419(12) 0.0178(9) 0.0067(8) 0.0092(10) 0.0048(12) C56 0.0611(13) 0.0298(9) 0.0220(8) 0.0109(7) 0.0069(8) 0.0073(9) C57 0.0234(7) 0.0229(7) 0.0190(7) 0.0095(6) 0.0082(6) 0.0065(6) C58 0.0192(7) 0.0202(7) 0.0193(7) 0.0099(6) 0.0064(5) 0.0064(5) C59 0.0188(7) 0.0204(7) 0.0216(7) 0.0108(6) 0.0066(5) 0.0054(6) C60 0.0286(8) 0.0274(8) 0.0232(7) 0.0132(6) 0.0103(6) 0.0059(6) C61 0.0338(9) 0.0349(9) 0.0281(8) 0.0189(7) 0.0118(7) 0.0019(7) C62 0.0309(9) 0.0284(8) 0.0328(9) 0.0174(7) 0.0100(7) -0.0013(7) C63 0.0208(7) 0.0224(7) 0.0271(8) 0.0125(6) 0.0069(6) 0.0031(6) C64 0.0208(7) 0.0223(7) 0.0278(8) 0.0114(6) 0.0071(6) 0.0003(6) C65 0.0277(8) 0.0241(8) 0.0332(9) 0.0158(7) 0.0057(7) 0.0014(6) C66 0.0303(9) 0.0202(8) 0.0396(10) 0.0117(7) 0.0101(7) 0.0029(7) C67 0.0225(8) 0.0248(8) 0.0298(8) 0.0074(7) 0.0077(6) -0.0005(6) C68 0.0240(8) 0.0281(8) 0.0291(8) 0.0119(7) 0.0047(6) 0.0044(6) C69 0.0234(8) 0.0232(7) 0.0310(8) 0.0126(7) 0.0069(6) 0.0045(6) C70 0.0495(12) 0.0313(10) 0.0412(11) 0.0009(9) 0.0078(9) 0.0116(9) P1 0.0414(3) 0.0441(3) 0.0312(2) 0.0220(2) 0.0170(2) 0.0147(2) F10 0.0870(12) 0.0952(13) 0.0685(10) 0.0481(10) 0.0543(10) 0.0611(11) F11 0.0962(13) 0.0779(11) 0.0834(12) 0.0626(10) 0.0558(11) 0.0420(10) F12 0.1385(19) 0.0608(10) 0.0651(11) 0.0206(9) 0.0643(12) 0.0412(11) F13 0.0445(8) 0.1163(15) 0.0510(9) 0.0372(10) 0.0155(7) 0.0152(9) F14 0.1039(15) 0.0670(11) 0.0898(13) 0.0553(10) 0.0487(11) 0.0200(10) F15 0.0609(12) 0.205(3) 0.0619(12) 0.0647(16) -0.0107(9) -0.0190(15) P2 0.0380(3) 0.0500(3) 0.0626(4) 0.0433(3) 0.0142(3) 0.0109(2) F20 0.0524(8) 0.0479(7) 0.0523(8) 0.0240(6) 0.0184(6) 0.0226(6) F21 0.0731(11) 0.0488(9) 0.0808(12) 0.0338(8) -0.0039(9) -0.0003(8) F22 0.1128(17) 0.1055(16) 0.0499(10) 0.0428(11) 0.0040(10) -0.0026(13) F23 0.0591(11) 0.1109(16) 0.195(3) 0.1228(19) 0.0200(13) 0.0330(11) F24 0.0550(11) 0.0947(15) 0.232(3) 0.119(2) -0.0062(15) -0.0155(10) F25 0.186(3) 0.185(3) 0.135(2) 0.130(2) 0.134(2) 0.152(2) O100 0.068(3) 0.042(2) 0.075(3) -0.0097(18) 0.031(2) 0.0015(18) C100 0.040(2) 0.045(3) 0.080(4) -0.004(3) 0.024(3) 0.015(2) C101 0.077(2) 0.079(2) 0.104(3) -0.003(2) 0.026(2) 0.015(2) C102 0.081(3) 0.081(3) 0.116(3) 0.015(2) 0.033(2) 0.025(2) O200 0.058(3) 0.051(2) 0.138(5) 0.017(3) 0.038(3) 0.013(2) C200 0.059(3) 0.038(2) 0.101(5) 0.021(3) 0.041(3) 0.022(2) C201 0.077(2) 0.079(2) 0.104(3) -0.003(2) 0.026(2) 0.015(2) C202 0.081(3) 0.081(3) 0.116(3) 0.015(2) 0.033(2) 0.025(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N5 2.0693(13) . ? Fe1 N2 2.0793(13) . ? Fe1 N1 2.1946(13) . ? Fe1 N6 2.2277(13) . ? Fe1 N4 2.3987(13) . ? Fe1 N3 2.4034(14) . ? N1 C8 1.350(2) . ? N1 C12 1.350(2) . ? N2 C21 1.341(2) . ? N2 C13 1.345(2) . ? N3 C28 1.350(2) . ? N3 C24 1.354(2) . ? O1 C2 1.359(2) . ? O1 C1 1.423(2) . ? O2 C32 1.368(2) . ? O2 C35 1.430(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.390(2) . ? C2 C7 1.393(2) . ? C3 C4 1.387(3) . ? C3 H3A 0.9500 . ? C4 C5 1.394(2) . ? C4 H4A 0.9500 . ? C5 C6 1.397(2) . ? C5 C8 1.472(2) . ? C6 C7 1.371(2) . ? C6 H6A 0.9500 . ? C7 H7A 0.9500 . ? C8 C9 1.396(2) . ? C9 C10 1.377(3) . ? C9 H9A 0.9500 . ? C10 C11 1.385(3) . ? C10 H10A 0.9500 . ? C11 C12 1.388(2) . ? C11 H11A 0.9500 . ? C12 C13 1.478(2) . ? C13 C14 1.388(2) . ? C14 C15 1.391(3) . ? C14 H14A 0.9500 . ? C15 C23 1.391(3) . ? C15 C16 1.484(2) . ? C16 C22 1.385(3) . ? C16 C17 1.394(4) . ? C17 C18 1.390(3) . ? C17 H17A 0.9500 . ? C18 C19 1.366(5) . ? C18 H18A 0.9500 . ? C19 C20 1.381(5) . ? C19 H19A 0.9500 . ? C20 C22 1.401(3) . ? C20 H20A 0.9500 . ? C21 C23 1.390(2) . ? C21 C24 1.482(2) . ? C22 H22A 0.9500 . ? C23 H23A 0.9500 . ? C24 C25 1.387(2) . ? C25 C26 1.383(3) . ? C25 H25A 0.9500 . ? C26 C27 1.374(3) . ? C26 H26A 0.9500 . ? C27 C28 1.403(2) . ? C27 H27A 0.9500 . ? C28 C29 1.480(2) . ? C29 C30 1.391(2) . ? C29 C34 1.399(2) . ? C30 C31 1.392(2) . ? C30 H30A 0.9500 . ? C31 C32 1.387(3) . ? C31 H31A 0.9500 . ? C32 C33 1.392(3) . ? C33 C34 1.382(3) . ? C33 H33A 0.9500 . ? C34 H34A 0.9500 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? N4 C43 1.3489(19) . ? N4 C47 1.3507(19) . ? N5 C48 1.3434(19) . ? N5 C58 1.3442(19) . ? N6 C59 1.350(2) . ? N6 C63 1.351(2) . ? O3 C37 1.364(2) . ? O3 C36 1.407(3) . ? O4 C67 1.363(2) . ? O4 C70 1.422(2) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C42 1.386(2) . ? C37 C38 1.391(2) . ? C38 C39 1.378(2) . ? C38 H38A 0.9500 . ? C39 C40 1.395(2) . ? C39 H39A 0.9500 . ? C40 C41 1.388(2) . ? C40 C43 1.474(2) . ? C41 C42 1.387(2) . ? C41 H41A 0.9500 . ? C42 H42A 0.9500 . ? C43 C44 1.398(2) . ? C44 C45 1.377(2) . ? C44 H44A 0.9500 . ? C45 C46 1.389(2) . ? C45 H45A 0.9500 . ? C46 C47 1.386(2) . ? C46 H46A 0.9500 . ? C47 C48 1.486(2) . ? C48 C49 1.385(2) . ? C49 C50 1.399(2) . ? C49 H49A 0.9500 . ? C50 C57 1.396(2) . ? C50 C51 1.473(2) . ? C51 C56 1.390(2) . ? C51 C52 1.391(2) . ? C52 C53 1.383(2) . ? C52 H52A 0.9500 . ? C53 C54 1.374(3) . ? C53 H53A 0.9500 . ? C54 C55 1.379(3) . ? C54 H54A 0.9500 . ? C55 C56 1.381(3) . ? C55 H55A 0.9500 . ? C56 H56A 0.9500 . ? C57 C58 1.385(2) . ? C57 H57A 0.9500 . ? C58 C59 1.482(2) . ? C59 C60 1.388(2) . ? C60 C61 1.384(2) . ? C60 H60A 0.9500 . ? C61 C62 1.375(3) . ? C61 H61A 0.9500 . ? C62 C63 1.403(2) . ? C62 H62A 0.9500 . ? C63 C64 1.479(2) . ? C64 C65 1.389(2) . ? C64 C69 1.395(2) . ? C65 C66 1.391(3) . ? C65 H65A 0.9500 . ? C66 C67 1.388(3) . ? C66 H66A 0.9500 . ? C67 C68 1.391(2) . ? C68 C69 1.378(2) . ? C68 H68A 0.9500 . ? C69 H69A 0.9500 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? P1 F15 1.560(2) . ? P1 F12 1.5782(16) . ? P1 F13 1.5828(17) . ? P1 F10 1.5872(15) . ? P1 F11 1.5879(15) . ? P1 F14 1.5895(16) . ? P2 F25 1.570(2) . ? P2 F24 1.572(2) . ? P2 F23 1.5823(17) . ? P2 F21 1.5884(18) . ? P2 F22 1.592(2) . ? P2 F20 1.5962(14) . ? O100 C100 1.212(7) . ? C100 C101 1.441(7) . ? C100 C102 1.654(9) . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? C101 H10D 0.9800 . ? C102 H10E 0.9800 . ? C102 H10F 0.9800 . ? C102 H10G 0.9800 . ? O200 C200 1.209(7) . ? 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 N5 Fe1 N2 156.92(5) . . ? N5 Fe1 N1 122.51(5) . . ? N2 Fe1 N1 75.79(5) . . ? N5 Fe1 N6 75.51(5) . . ? N2 Fe1 N6 122.75(5) . . ? N1 Fe1 N6 86.49(5) . . ? N5 Fe1 N4 73.13(5) . . ? N2 Fe1 N4 89.59(5) . . ? N1 Fe1 N4 103.74(5) . . ? N6 Fe1 N4 147.65(5) . . ? N5 Fe1 N3 89.79(5) . . ? N2 Fe1 N3 72.85(5) . . ? N1 Fe1 N3 147.69(5) . . ? N6 Fe1 N3 104.03(5) . . ? N4 Fe1 N3 83.72(5) . . ? C8 N1 C12 118.95(14) . . ? C8 N1 Fe1 125.47(11) . . ? C12 N1 Fe1 113.91(10) . . ? C21 N2 C13 119.91(14) . . ? C21 N2 Fe1 121.26(11) . . ? C13 N2 Fe1 118.80(11) . . ? C28 N3 C24 117.97(14) . . ? C28 N3 Fe1 127.44(11) . . ? C24 N3 Fe1 106.45(10) . . ? C2 O1 C1 117.90(16) . . ? C32 O2 C35 117.18(17) . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O1 C2 C3 125.06(16) . . ? O1 C2 C7 115.33(16) . . ? C3 C2 C7 119.61(16) . . ? C4 C3 C2 119.54(15) . . ? C4 C3 H3A 120.2 . . ? C2 C3 H3A 120.2 . . ? C3 C4 C5 121.39(16) . . ? C3 C4 H4A 119.3 . . ? C5 C4 H4A 119.3 . . ? C4 C5 C6 117.83(16) . . ? C4 C5 C8 123.32(15) . . ? C6 C5 C8 118.82(14) . . ? C7 C6 C5 121.40(15) . . ? C7 C6 H6A 119.3 . . ? C5 C6 H6A 119.3 . . ? C6 C7 C2 120.16(16) . . ? C6 C7 H7A 119.9 . . ? C2 C7 H7A 119.9 . . ? N1 C8 C9 121.05(16) . . ? N1 C8 C5 117.30(14) . . ? C9 C8 C5 121.54(15) . . ? C10 C9 C8 119.65(16) . . ? C10 C9 H9A 120.2 . . ? C8 C9 H9A 120.2 . . ? C9 C10 C11 119.17(16) . . ? C9 C10 H10A 120.4 . . ? C11 C10 H10A 120.4 . . ? C10 C11 C12 118.78(17) . . ? C10 C11 H11A 120.6 . . ? C12 C11 H11A 120.6 . . ? N1 C12 C11 122.19(16) . . ? N1 C12 C13 115.22(14) . . ? C11 C12 C13 122.57(15) . . ? N2 C13 C14 121.19(16) . . ? N2 C13 C12 114.87(14) . . ? C14 C13 C12 123.93(15) . . ? C13 C14 C15 119.64(16) . . ? C13 C14 H14A 120.2 . . ? C15 C14 H14A 120.2 . . ? C14 C15 C23 118.42(16) . . ? C14 C15 C16 119.75(18) . . ? C23 C15 C16 121.76(18) . . ? C22 C16 C17 119.4(2) . . ? C22 C16 C15 120.2(2) . . ? C17 C16 C15 120.2(2) . . ? C18 C17 C16 120.2(3) . . ? C18 C17 H17A 119.9 . . ? C16 C17 H17A 119.9 . . ? C19 C18 C17 120.3(3) . . ? C19 C18 H18A 119.9 . . ? C17 C18 H18A 119.9 . . ? C18 C19 C20 120.2(2) . . ? C18 C19 H19A 119.9 . . ? C20 C19 H19A 119.9 . . ? C19 C20 C22 120.3(3) . . ? C19 C20 H20A 119.9 . . ? C22 C20 H20A 119.9 . . ? N2 C21 C23 121.59(16) . . ? N2 C21 C24 114.85(14) . . ? C23 C21 C24 123.57(15) . . ? C16 C22 C20 119.6(3) . . ? C16 C22 H22A 120.2 . . ? C20 C22 H22A 120.2 . . ? C21 C23 C15 119.23(17) . . ? C21 C23 H23A 120.4 . . ? C15 C23 H23A 120.4 . . ? N3 C24 C25 123.32(16) . . ? N3 C24 C21 115.56(14) . . ? C25 C24 C21 121.09(15) . . ? C26 C25 C24 118.05(17) . . ? C26 C25 H25A 121.0 . . ? C24 C25 H25A 121.0 . . ? C27 C26 C25 119.55(17) . . ? C27 C26 H26A 120.2 . . ? C25 C26 H26A 120.2 . . ? C26 C27 C28 119.67(17) . . ? C26 C27 H27A 120.2 . . ? C28 C27 H27A 120.2 . . ? N3 C28 C27 121.18(16) . . ? N3 C28 C29 119.09(14) . . ? C27 C28 C29 119.69(15) . . ? C30 C29 C34 118.19(16) . . ? C30 C29 C28 120.74(15) . . ? C34 C29 C28 120.97(15) . . ? C29 C30 C31 121.61(16) . . ? C29 C30 H30A 119.2 . . ? C31 C30 H30A 119.2 . . ? C32 C31 C30 119.16(17) . . ? C32 C31 H31A 120.4 . . ? C30 C31 H31A 120.4 . . ? O2 C32 C31 124.47(17) . . ? O2 C32 C33 115.48(17) . . ? C31 C32 C33 120.05(16) . . ? C34 C33 C32 120.19(17) . . ? C34 C33 H33A 119.9 . . ? C32 C33 H33A 119.9 . . ? C33 C34 C29 120.71(17) . . ? C33 C34 H34A 119.6 . . ? C29 C34 H34A 119.6 . . ? O2 C35 H35A 109.5 . . ? O2 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? O2 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C43 N4 C47 118.12(13) . . ? C43 N4 Fe1 126.84(10) . . ? C47 N4 Fe1 105.67(9) . . ? C48 N5 C58 119.87(13) . . ? C48 N5 Fe1 120.61(10) . . ? C58 N5 Fe1 119.52(10) . . ? C59 N6 C63 118.30(13) . . ? C59 N6 Fe1 113.19(10) . . ? C63 N6 Fe1 126.92(11) . . ? C37 O3 C36 117.72(17) . . ? C67 O4 C70 116.79(16) . . ? O3 C36 H36A 109.5 . . ? O3 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? O3 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O3 C37 C42 124.52(16) . . ? O3 C37 C38 115.04(16) . . ? C42 C37 C38 120.44(15) . . ? C39 C38 C37 120.00(15) . . ? C39 C38 H38A 120.0 . . ? C37 C38 H38A 120.0 . . ? C38 C39 C40 120.39(16) . . ? C38 C39 H39A 119.8 . . ? C40 C39 H39A 119.8 . . ? C41 C40 C39 118.82(15) . . ? C41 C40 C43 119.62(14) . . ? C39 C40 C43 121.42(15) . . ? C42 C41 C40 121.32(15) . . ? C42 C41 H41A 119.3 . . ? C40 C41 H41A 119.3 . . ? C37 C42 C41 118.94(16) . . ? C37 C42 H42A 120.5 . . ? C41 C42 H42A 120.5 . . ? N4 C43 C44 121.54(14) . . ? N4 C43 C40 118.14(14) . . ? C44 C43 C40 120.26(14) . . ? C45 C44 C43 119.40(15) . . ? C45 C44 H44A 120.3 . . ? C43 C44 H44A 120.3 . . ? C44 C45 C46 119.27(15) . . ? C44 C45 H45A 120.4 . . ? C46 C45 H45A 120.4 . . ? C47 C46 C45 118.30(15) . . ? C47 C46 H46A 120.8 . . ? C45 C46 H46A 120.8 . . ? N4 C47 C46 122.96(14) . . ? N4 C47 C48 114.85(13) . . ? C46 C47 C48 122.16(14) . . ? N5 C48 C49 121.65(14) . . ? N5 C48 C47 114.91(13) . . ? C49 C48 C47 123.43(14) . . ? C48 C49 C50 119.31(14) . . ? C48 C49 H49A 120.3 . . ? C50 C49 H49A 120.3 . . ? C57 C50 C49 118.18(14) . . ? C57 C50 C51 120.70(14) . . ? C49 C50 C51 121.06(14) . . ? C56 C51 C52 119.13(16) . . ? C56 C51 C50 120.98(15) . . ? C52 C51 C50 119.88(14) . . ? C53 C52 C51 120.42(16) . . ? C53 C52 H52A 119.8 . . ? C51 C52 H52A 119.8 . . ? C54 C53 C52 120.24(18) . . ? C54 C53 H53A 119.9 . . ? C52 C53 H53A 119.9 . . ? C53 C54 C55 119.58(18) . . ? C53 C54 H54A 120.2 . . ? C55 C54 H54A 120.2 . . ? C54 C55 C56 120.96(19) . . ? C54 C55 H55A 119.5 . . ? C56 C55 H55A 119.5 . . ? C55 C56 C51 119.65(19) . . ? C55 C56 H56A 120.2 . . ? C51 C56 H56A 120.2 . . ? C58 C57 C50 119.53(14) . . ? C58 C57 H57A 120.2 . . ? C50 C57 H57A 120.2 . . ? N5 C58 C57 121.45(14) . . ? N5 C58 C59 115.03(13) . . ? C57 C58 C59 123.50(14) . . ? N6 C59 C60 122.76(14) . . ? N6 C59 C58 115.29(13) . . ? C60 C59 C58 121.95(14) . . ? C61 C60 C59 118.93(16) . . ? C61 C60 H60A 120.5 . . ? C59 C60 H60A 120.5 . . ? C62 C61 C60 118.86(16) . . ? C62 C61 H61A 120.6 . . ? C60 C61 H61A 120.6 . . ? C61 C62 C63 119.87(16) . . ? C61 C62 H62A 120.1 . . ? C63 C62 H62A 120.1 . . ? N6 C63 C62 121.20(15) . . ? N6 C63 C64 117.63(14) . . ? C62 C63 C64 121.15(15) . . ? C65 C64 C69 118.39(16) . . ? C65 C64 C63 120.97(15) . . ? C69 C64 C63 120.64(15) . . ? C64 C65 C66 120.95(16) . . ? C64 C65 H65A 119.5 . . ? C66 C65 H65A 119.5 . . ? C67 C66 C65 119.70(16) . . ? C67 C66 H66A 120.2 . . ? C65 C66 H66A 120.2 . . ? O4 C67 C66 124.83(16) . . ? O4 C67 C68 115.40(16) . . ? C66 C67 C68 119.76(16) . . ? C69 C68 C67 119.98(16) . . ? C69 C68 H68A 120.0 . . ? C67 C68 H68A 120.0 . . ? C68 C69 C64 121.09(16) . . ? C68 C69 H69A 119.5 . . ? C64 C69 H69A 119.5 . . ? O4 C70 H70A 109.5 . . ? O4 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? O4 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? F15 P1 F12 92.23(15) . . ? F15 P1 F13 178.18(14) . . ? F12 P1 F13 89.57(11) . . ? F15 P1 F10 89.84(13) . . ? F12 P1 F10 177.83(13) . . ? F13 P1 F10 88.35(10) . . ? F15 P1 F11 89.32(13) . . ? F12 P1 F11 88.34(10) . . ? F13 P1 F11 90.45(11) . . ? F10 P1 F11 91.04(9) . . ? F15 P1 F14 91.62(13) . . ? F12 P1 F14 92.10(10) . . ? F13 P1 F14 88.60(11) . . ? F10 P1 F14 88.49(10) . . ? F11 P1 F14 178.95(13) . . ? F25 P2 F24 92.57(18) . . ? F25 P2 F23 90.98(13) . . ? F24 P2 F23 90.51(12) . . ? F25 P2 F21 90.31(15) . . ? F24 P2 F21 176.91(16) . . ? F23 P2 F21 90.56(11) . . ? F25 P2 F22 177.76(16) . . ? F24 P2 F22 89.21(15) . . ? F23 P2 F22 90.37(14) . . ? F21 P2 F22 87.89(11) . . ? F25 P2 F20 88.98(9) . . ? F24 P2 F20 89.51(10) . . ? F23 P2 F20 179.95(17) . . ? F21 P2 F20 89.42(9) . . ? F22 P2 F20 89.67(11) . . ? O100 C100 C101 127.8(7) . . ? O100 C100 C102 122.9(5) . . ? C101 C100 C102 109.3(5) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.602 _refine_diff_density_min -0.706 _refine_diff_density_rms 0.052