# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address H.Braunschweig ; Institut fuer Anorganische Chemie Universitaet Wuerzburg Am Hubland D-97074 Wuerzburg, Germany ; Q.Ye ; Institut fuer Anorganische Chemie Universitaet Wuerzburg Am Hubland D-97074 Wuerzburg, Germany ; K.Radacki ; Institut fuer Anorganische Chemie Universitaet Wuerzburg Am Hubland D-97074 Wuerzburg, Germany ; _publ_contact_author_address ; Institut fuer Anorganische Chemie Universitaet Wuerzburg Am Hubland 97074 Wuerzburg, Germany ; _publ_contact_author_email H.Braunschweig@mail.uni-wuerzburg.de _publ_contact_author_fax +49-931-3184623 _publ_contact_author_phone +49-931-3185260 # 1. Submission Details _publ_contact_author_name 'Prof. Dr. Holger Braunschweig' _publ_contact_letter ; ? ; _publ_requested_category ? _publ_requested_coeditor_name ? _publ_section_title ; High Yield Synthesis of a Neutral and Carbonyl-rich Terminal Arylborylene Complex ; data_3 _database_code_depnum_ccdc_archive 'CCDC 855614' _publ_section_abstract ; High yield synthesis of the title complex trans-[(PMe~3~)(OC)~3~Fe=BDur] (Dur, "Duryl" = 2,3,4,6- Me~4~C~6~H) is achieved by salt elimination between K[Fe(CO)~3~(PMe~3~)SiMe~3~] and Br~2~BDur, which is followed by subsequent liberation of trimethylsilylbromide. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C16 H22 B Fe O3 P' _chemical_formula_sum 'C16 H22 B Fe O3 P' _chemical_formula_weight 359.97 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.7378(6) _cell_length_b 12.5147(8) _cell_length_c 16.5294(10) _cell_angle_alpha 90.00 _cell_angle_beta 99.597(3) _cell_angle_gamma 90.00 _cell_volume 1782.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 7688 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 30.37 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.342 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 752 _exptl_absorpt_coefficient_mu 0.943 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6662 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_process_details 'Sadabs 2008/1 (Brucker 2008)' _exptl_special_details ; The crystal was immersed in a film of perfluoropolyether oil, mounted on a polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold nitrogen (Oxford Cryostream 700). ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 82607 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_sigmaI/netI 0.0154 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 30.54 _reflns_number_total 5191 _reflns_number_gt 4578 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2010.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.68A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.68A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0314P)^2^+0.5850P] 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 5191 _refine_ls_number_parameters 206 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0304 _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_ref 0.0648 _refine_ls_wR_factor_gt 0.0620 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 0.162447(17) 0.289737(12) 0.091454(9) 0.01875(5) Uani 1 1 d . . . C1 C 0.18883(13) 0.18655(9) 0.16606(7) 0.0245(2) Uani 1 1 d . . . O1 O 0.20964(12) 0.11678(7) 0.21219(6) 0.0355(2) Uani 1 1 d . . . C2 C 0.00339(14) 0.28214(9) 0.00991(7) 0.0250(2) Uani 1 1 d . . . O2 O -0.09980(11) 0.27479(8) -0.04335(6) 0.0353(2) Uani 1 1 d . . . C3 C 0.31880(14) 0.38231(10) 0.09902(7) 0.0279(2) Uani 1 1 d . . . O3 O 0.42189(12) 0.44020(8) 0.10369(6) 0.0412(2) Uani 1 1 d . . . P1_1 P 0.02808(3) 0.39863(2) 0.164395(17) 0.02061(7) Uani 1 1 d . . . C1_1 C 0.11009(16) 0.53088(9) 0.18681(8) 0.0326(3) Uani 1 1 d . . . H1A_1 H 0.0435 0.5717 0.2178 0.049 Uiso 1 1 calc R . . H1B_1 H 0.1168 0.5680 0.1353 0.049 Uiso 1 1 calc R . . H1C_1 H 0.2141 0.5243 0.2194 0.049 Uiso 1 1 calc R . . C2_1 C 0.00478(15) 0.35165(10) 0.26574(7) 0.0285(2) Uani 1 1 d . . . H2A_1 H 0.1072 0.3404 0.2991 0.043 Uiso 1 1 calc R . . H2B_1 H -0.0530 0.2842 0.2606 0.043 Uiso 1 1 calc R . . H2C_1 H -0.0524 0.4051 0.2921 0.043 Uiso 1 1 calc R . . C3_1 C -0.16979(15) 0.43086(11) 0.11712(8) 0.0331(3) Uani 1 1 d . . . H3A_1 H -0.2172 0.4770 0.1540 0.050 Uiso 1 1 calc R . . H3B_1 H -0.2302 0.3648 0.1068 0.050 Uiso 1 1 calc R . . H3C_1 H -0.1685 0.4681 0.0651 0.050 Uiso 1 1 calc R . . B1 B 0.25396(14) 0.21232(9) 0.02171(8) 0.0212(2) Uani 1 1 d . . . C1_2 C 0.32350(12) 0.14730(9) -0.04130(7) 0.0216(2) Uani 1 1 d . . . C2_2 C 0.29617(13) 0.03588(9) -0.04663(7) 0.0239(2) Uani 1 1 d . . . C3_2 C 0.35781(14) -0.02385(10) -0.10515(8) 0.0292(2) Uani 1 1 d . . . C4_2 C 0.44638(14) 0.02787(11) -0.15541(8) 0.0332(3) Uani 1 1 d . . . H4_2 H 0.4893 -0.0133 -0.1944 0.040 Uiso 1 1 calc R . . C5_2 C 0.47537(13) 0.13743(11) -0.15139(7) 0.0292(2) Uani 1 1 d . . . C6_2 C 0.41285(13) 0.19857(9) -0.09416(7) 0.0241(2) Uani 1 1 d . . . C7_2 C 0.20300(15) -0.02007(10) 0.00926(8) 0.0298(2) Uani 1 1 d . . . H7A_2 H 0.1673 0.0322 0.0462 0.045 Uiso 1 1 calc R . . H7B_2 H 0.2678 -0.0739 0.0416 0.045 Uiso 1 1 calc R . . H7C_2 H 0.1131 -0.0549 -0.0236 0.045 Uiso 1 1 calc R . . C8_2 C 0.32738(16) -0.14241(11) -0.11324(10) 0.0392(3) Uani 1 1 d . . . H8A_2 H 0.3849 -0.1723 -0.1540 0.059 Uiso 1 1 calc R . . H8B_2 H 0.2161 -0.1548 -0.1308 0.059 Uiso 1 1 calc R . . H8C_2 H 0.3614 -0.1771 -0.0601 0.059 Uiso 1 1 calc R . . C9_2 C 0.57371(16) 0.18827(14) -0.20759(8) 0.0397(3) Uani 1 1 d . . . H9A_2 H 0.6115 0.1330 -0.2413 0.060 Uiso 1 1 calc R . . H9B_2 H 0.6622 0.2247 -0.1748 0.060 Uiso 1 1 calc R . . H9C_2 H 0.5113 0.2402 -0.2432 0.060 Uiso 1 1 calc R . . C10_2 C 0.44352(16) 0.31707(10) -0.08881(8) 0.0306(3) Uani 1 1 d . . . H10A_2 H 0.5526 0.3297 -0.0653 0.046 Uiso 1 1 calc R . . H10B_2 H 0.3767 0.3502 -0.0538 0.046 Uiso 1 1 calc R . . H10C_2 H 0.4212 0.3484 -0.1439 0.046 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.02067(9) 0.01598(8) 0.02054(8) 0.00060(5) 0.00617(6) -0.00023(5) C1 0.0261(5) 0.0231(5) 0.0260(5) -0.0001(4) 0.0087(4) 0.0024(4) O1 0.0465(5) 0.0293(5) 0.0323(4) 0.0101(4) 0.0114(4) 0.0074(4) C2 0.0308(6) 0.0198(5) 0.0256(5) 0.0020(4) 0.0080(4) 0.0003(4) O2 0.0376(5) 0.0358(5) 0.0292(4) 0.0026(4) -0.0043(4) -0.0021(4) C3 0.0300(6) 0.0260(6) 0.0293(5) -0.0024(4) 0.0094(5) -0.0023(5) O3 0.0380(5) 0.0393(5) 0.0487(6) -0.0059(4) 0.0141(4) -0.0169(4) P1_1 0.02318(14) 0.01671(13) 0.02243(13) 0.00010(10) 0.00526(10) 0.00167(10) C1_1 0.0414(7) 0.0193(5) 0.0388(6) -0.0041(5) 0.0113(5) -0.0020(5) C2_1 0.0335(6) 0.0283(6) 0.0263(5) 0.0018(4) 0.0125(5) 0.0040(5) C3_1 0.0290(6) 0.0336(6) 0.0357(6) -0.0031(5) 0.0027(5) 0.0107(5) B1 0.0218(6) 0.0185(5) 0.0236(5) 0.0029(4) 0.0046(4) -0.0016(4) C1_2 0.0193(5) 0.0228(5) 0.0226(5) -0.0009(4) 0.0034(4) 0.0018(4) C2_2 0.0185(5) 0.0239(5) 0.0282(5) -0.0031(4) 0.0007(4) 0.0023(4) C3_2 0.0220(5) 0.0276(6) 0.0365(6) -0.0096(5) 0.0008(4) 0.0038(4) C4_2 0.0233(6) 0.0419(7) 0.0348(6) -0.0156(5) 0.0056(5) 0.0038(5) C5_2 0.0194(5) 0.0423(7) 0.0267(5) -0.0056(5) 0.0056(4) -0.0005(5) C6_2 0.0204(5) 0.0283(6) 0.0234(5) -0.0012(4) 0.0032(4) -0.0002(4) C7_2 0.0304(6) 0.0210(5) 0.0379(6) -0.0008(5) 0.0058(5) -0.0016(4) C8_2 0.0372(7) 0.0288(6) 0.0503(8) -0.0155(6) 0.0035(6) 0.0048(5) C9_2 0.0287(6) 0.0609(9) 0.0324(6) -0.0070(6) 0.0132(5) -0.0058(6) C10_2 0.0355(6) 0.0289(6) 0.0292(6) 0.0032(5) 0.0108(5) -0.0036(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C2 1.7699(12) . ? Fe1 C1 1.7739(12) . ? Fe1 C3 1.7797(12) . ? Fe1 B1 1.7929(13) . ? Fe1 P1_1 2.2719(3) . ? C1 O1 1.1536(15) . ? C2 O2 1.1541(15) . ? C3 O3 1.1484(15) . ? P1_1 C1_1 1.8170(12) . ? P1_1 C2_1 1.8185(12) . ? P1_1 C3_1 1.8199(13) . ? C1_1 H1A_1 0.9800 . ? C1_1 H1B_1 0.9800 . ? C1_1 H1C_1 0.9800 . ? C2_1 H2A_1 0.9800 . ? C2_1 H2B_1 0.9800 . ? C2_1 H2C_1 0.9800 . ? C3_1 H3A_1 0.9800 . ? C3_1 H3B_1 0.9800 . ? C3_1 H3C_1 0.9800 . ? B1 C1_2 1.5255(16) . ? C1_2 C2_2 1.4148(16) . ? C1_2 C6_2 1.4185(16) . ? C2_2 C3_2 1.3993(16) . ? C2_2 C7_2 1.5025(17) . ? C3_2 C4_2 1.387(2) . ? C3_2 C8_2 1.5094(18) . ? C4_2 C5_2 1.3938(19) . ? C4_2 H4_2 0.9500 . ? C5_2 C6_2 1.3968(16) . ? C5_2 C9_2 1.5074(18) . ? C6_2 C10_2 1.5069(17) . ? C7_2 H7A_2 0.9800 . ? C7_2 H7B_2 0.9800 . ? C7_2 H7C_2 0.9800 . ? C8_2 H8A_2 0.9800 . ? C8_2 H8B_2 0.9800 . ? C8_2 H8C_2 0.9800 . ? C9_2 H9A_2 0.9800 . ? C9_2 H9B_2 0.9800 . ? C9_2 H9C_2 0.9800 . ? C10_2 H10A_2 0.9800 . ? C10_2 H10B_2 0.9800 . ? C10_2 H10C_2 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 C2 Fe1 C1 119.01(5) . . ? C2 Fe1 C3 125.77(5) . . ? C1 Fe1 C3 114.57(6) . . ? C2 Fe1 B1 81.90(6) . . ? C1 Fe1 B1 91.92(5) . . ? C3 Fe1 B1 88.71(5) . . ? C2 Fe1 P1_1 91.53(4) . . ? C1 Fe1 P1_1 94.96(4) . . ? C3 Fe1 P1_1 91.76(4) . . ? B1 Fe1 P1_1 172.20(4) . . ? O1 C1 Fe1 176.81(10) . . ? O2 C2 Fe1 178.49(10) . . ? O3 C3 Fe1 178.47(12) . . ? C1_1 P1_1 C2_1 101.98(6) . . ? C1_1 P1_1 C3_1 101.53(6) . . ? C2_1 P1_1 C3_1 102.88(6) . . ? C1_1 P1_1 Fe1 115.69(5) . . ? C2_1 P1_1 Fe1 116.23(4) . . ? C3_1 P1_1 Fe1 116.30(4) . . ? P1_1 C1_1 H1A_1 109.5 . . ? P1_1 C1_1 H1B_1 109.5 . . ? H1A_1 C1_1 H1B_1 109.5 . . ? P1_1 C1_1 H1C_1 109.5 . . ? H1A_1 C1_1 H1C_1 109.5 . . ? H1B_1 C1_1 H1C_1 109.5 . . ? P1_1 C2_1 H2A_1 109.5 . . ? P1_1 C2_1 H2B_1 109.5 . . ? H2A_1 C2_1 H2B_1 109.5 . . ? P1_1 C2_1 H2C_1 109.5 . . ? H2A_1 C2_1 H2C_1 109.5 . . ? H2B_1 C2_1 H2C_1 109.5 . . ? P1_1 C3_1 H3A_1 109.5 . . ? P1_1 C3_1 H3B_1 109.5 . . ? H3A_1 C3_1 H3B_1 109.5 . . ? P1_1 C3_1 H3C_1 109.5 . . ? H3A_1 C3_1 H3C_1 109.5 . . ? H3B_1 C3_1 H3C_1 109.5 . . ? C1_2 B1 Fe1 176.72(10) . . ? C2_2 C1_2 C6_2 120.80(10) . . ? C2_2 C1_2 B1 119.07(10) . . ? C6_2 C1_2 B1 120.13(10) . . ? C3_2 C2_2 C1_2 119.28(11) . . ? C3_2 C2_2 C7_2 119.11(11) . . ? C1_2 C2_2 C7_2 121.61(10) . . ? C4_2 C3_2 C2_2 118.84(12) . . ? C4_2 C3_2 C8_2 120.89(12) . . ? C2_2 C3_2 C8_2 120.26(12) . . ? C3_2 C4_2 C5_2 123.08(11) . . ? C3_2 C4_2 H4_2 118.5 . . ? C5_2 C4_2 H4_2 118.5 . . ? C4_2 C5_2 C6_2 118.86(11) . . ? C4_2 C5_2 C9_2 120.24(12) . . ? C6_2 C5_2 C9_2 120.90(12) . . ? C5_2 C6_2 C1_2 119.13(11) . . ? C5_2 C6_2 C10_2 119.54(11) . . ? C1_2 C6_2 C10_2 121.32(10) . . ? C2_2 C7_2 H7A_2 109.5 . . ? C2_2 C7_2 H7B_2 109.5 . . ? H7A_2 C7_2 H7B_2 109.5 . . ? C2_2 C7_2 H7C_2 109.5 . . ? H7A_2 C7_2 H7C_2 109.5 . . ? H7B_2 C7_2 H7C_2 109.5 . . ? C3_2 C8_2 H8A_2 109.5 . . ? C3_2 C8_2 H8B_2 109.5 . . ? H8A_2 C8_2 H8B_2 109.5 . . ? C3_2 C8_2 H8C_2 109.5 . . ? H8A_2 C8_2 H8C_2 109.5 . . ? H8B_2 C8_2 H8C_2 109.5 . . ? C5_2 C9_2 H9A_2 109.5 . . ? C5_2 C9_2 H9B_2 109.5 . . ? H9A_2 C9_2 H9B_2 109.5 . . ? C5_2 C9_2 H9C_2 109.5 . . ? H9A_2 C9_2 H9C_2 109.5 . . ? H9B_2 C9_2 H9C_2 109.5 . . ? C6_2 C10_2 H10A_2 109.5 . . ? C6_2 C10_2 H10B_2 109.5 . . ? H10A_2 C10_2 H10B_2 109.5 . . ? C6_2 C10_2 H10C_2 109.5 . . ? H10A_2 C10_2 H10C_2 109.5 . . ? H10B_2 C10_2 H10C_2 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Fe1 P1_1 C1_1 -118.19(6) . . . . ? C1 Fe1 P1_1 C1_1 122.52(6) . . . . ? C3 Fe1 P1_1 C1_1 7.68(6) . . . . ? C2 Fe1 P1_1 C2_1 122.22(6) . . . . ? C1 Fe1 P1_1 C2_1 2.93(6) . . . . ? C3 Fe1 P1_1 C2_1 -111.92(6) . . . . ? C2 Fe1 P1_1 C3_1 0.83(6) . . . . ? C1 Fe1 P1_1 C3_1 -118.46(7) . . . . ? C3 Fe1 P1_1 C3_1 126.69(7) . . . . ? C6_2 C1_2 C2_2 C3_2 -0.29(16) . . . . ? B1 C1_2 C2_2 C3_2 179.07(10) . . . . ? C6_2 C1_2 C2_2 C7_2 179.47(10) . . . . ? B1 C1_2 C2_2 C7_2 -1.17(16) . . . . ? C1_2 C2_2 C3_2 C4_2 1.09(17) . . . . ? C7_2 C2_2 C3_2 C4_2 -178.68(11) . . . . ? C1_2 C2_2 C3_2 C8_2 -178.69(11) . . . . ? C7_2 C2_2 C3_2 C8_2 1.54(17) . . . . ? C2_2 C3_2 C4_2 C5_2 -1.00(18) . . . . ? C8_2 C3_2 C4_2 C5_2 178.77(12) . . . . ? C3_2 C4_2 C5_2 C6_2 0.07(19) . . . . ? C3_2 C4_2 C5_2 C9_2 179.58(12) . . . . ? C4_2 C5_2 C6_2 C1_2 0.75(17) . . . . ? C9_2 C5_2 C6_2 C1_2 -178.76(11) . . . . ? C4_2 C5_2 C6_2 C10_2 179.80(11) . . . . ? C9_2 C5_2 C6_2 C10_2 0.29(17) . . . . ? C2_2 C1_2 C6_2 C5_2 -0.64(16) . . . . ? B1 C1_2 C6_2 C5_2 -179.99(10) . . . . ? C2_2 C1_2 C6_2 C10_2 -179.67(11) . . . . ? B1 C1_2 C6_2 C10_2 0.98(16) . . . . ? _diffrn_measured_fraction_theta_max 0.951 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.394 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.050 ###################################################################### data_5 _database_code_depnum_ccdc_archive 'CCDC 855615' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety '2( C34 H55 B Fe O3 P2 Pt), C7 H8' _chemical_formula_sum 'C75 H118 B2 Fe2 O6 P4 Pt2' _chemical_formula_weight 1763.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Pt Pt -1.7033 8.3905 '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 '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9521(5) _cell_length_b 10.0878(6) _cell_length_c 22.4284(14) _cell_angle_alpha 97.278(4) _cell_angle_beta 95.272(4) _cell_angle_gamma 107.887(3) _cell_volume 1893.57(19) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7669 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 25.97 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 894 _exptl_absorpt_coefficient_mu 4.191 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5686 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_process_details 'Sadabs 2008/1 (Bruker 2008)' _exptl_special_details ; The crystal was immersed in a film of perfluoropolyether oil, mounted on a polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold nitrogen (Oxford Cryostream 700). ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_measurement_device_type 'Bruker X8-APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55524 _diffrn_reflns_av_R_equivalents 0.0488 _diffrn_reflns_av_sigmaI/netI 0.0290 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 25.99 _reflns_number_total 7363 _reflns_number_gt 7185 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2010.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.68A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.68A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0348P)^2^+2.5769P] 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 7363 _refine_ls_number_parameters 401 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0267 _refine_ls_R_factor_gt 0.0256 _refine_ls_wR_factor_ref 0.0703 _refine_ls_wR_factor_gt 0.0698 _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_restrained_S_all 1.168 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.8224(5) 0.4958(4) 0.67281(17) 0.0148(8) Uani 1 1 d . . . C1_1 C 0.9136(4) 0.5948(3) 0.63042(14) 0.0139(7) Uani 1 1 d . . . C2_1 C 0.8482(4) 0.6946(3) 0.61001(15) 0.0150(7) Uani 1 1 d . . . C3_1 C 0.9079(4) 0.7645(4) 0.56301(15) 0.0167(7) Uani 1 1 d . . . C4_1 C 1.0357(4) 0.7385(4) 0.53866(15) 0.0175(7) Uani 1 1 d . . . H4_1 H 1.0746 0.7850 0.5062 0.021 Uiso 1 1 calc R . . C5_1 C 1.1081(4) 0.6473(4) 0.56005(15) 0.0166(7) Uani 1 1 d . . . C6_1 C 1.0458(4) 0.5733(3) 0.60570(15) 0.0142(7) Uani 1 1 d . . . C7_1 C 0.7112(4) 0.7256(4) 0.63662(17) 0.0213(8) Uani 1 1 d . . . H7A_1 H 0.7390 0.8274 0.6504 0.032 Uiso 1 1 calc R . . H7B_1 H 0.6881 0.6756 0.6711 0.032 Uiso 1 1 calc R . . H7C_1 H 0.6175 0.6939 0.6056 0.032 Uiso 1 1 calc R . . C8_1 C 0.8292(5) 0.8613(4) 0.53626(17) 0.0238(8) Uani 1 1 d . . . H8A_1 H 0.8812 0.8949 0.5019 0.036 Uiso 1 1 calc R . . H8B_1 H 0.8387 0.9422 0.5673 0.036 Uiso 1 1 calc R . . H8C_1 H 0.7169 0.8094 0.5223 0.036 Uiso 1 1 calc R . . C9_1 C 1.2464(4) 0.6237(4) 0.53151(17) 0.0237(8) Uani 1 1 d . . . H9A_1 H 1.2663 0.6777 0.4981 0.036 Uiso 1 1 calc R . . H9B_1 H 1.2215 0.5230 0.5159 0.036 Uiso 1 1 calc R . . H9C_1 H 1.3410 0.6550 0.5621 0.036 Uiso 1 1 calc R . . C10_1 C 1.1206(4) 0.4688(4) 0.62716(16) 0.0201(8) Uani 1 1 d . . . H10A_1 H 1.1024 0.3895 0.5943 0.030 Uiso 1 1 calc R . . H10B_1 H 1.0730 0.4339 0.6621 0.030 Uiso 1 1 calc R . . H10C_1 H 1.2348 0.5155 0.6390 0.030 Uiso 1 1 calc R . . Pt1 Pt 0.806128(14) 0.509654(13) 0.760517(5) 0.01389(5) Uani 1 1 d . . . P1 P 0.97511(10) 0.69942(9) 0.82404(4) 0.01461(18) Uani 1 1 d . . . C1_2 C 0.9107(5) 0.7080(4) 0.90041(16) 0.0234(8) Uani 1 1 d . . . H1_2 H 0.8289 0.7566 0.8977 0.028 Uiso 1 1 calc R . . C2_2 C 1.0375(4) 0.7997(4) 0.95269(16) 0.0227(8) Uani 1 1 d . . . H2A_2 H 1.1234 0.7579 0.9582 0.027 Uiso 1 1 calc R . . H2B_2 H 1.0841 0.8953 0.9426 0.027 Uiso 1 1 calc R . . C3_2 C 0.9659(6) 0.8106(5) 1.01125(18) 0.0360(10) Uani 1 1 d . . . H3A_2 H 1.0516 0.8627 1.0449 0.043 Uiso 1 1 calc R . . H3B_2 H 0.8920 0.8656 1.0075 0.043 Uiso 1 1 calc R . . C4_2 C 0.8788(5) 0.6698(5) 1.02669(18) 0.0351(10) Uani 1 1 d . . . H4A_2 H 0.8267 0.6839 1.0630 0.042 Uiso 1 1 calc R . . H4B_2 H 0.9554 0.6204 1.0368 0.042 Uiso 1 1 calc R . . C5_2 C 0.7546(5) 0.5786(5) 0.97477(17) 0.0288(9) Uani 1 1 d . . . H5A_2 H 0.6688 0.6205 0.9691 0.035 Uiso 1 1 calc R . . H5B_2 H 0.7076 0.4836 0.9854 0.035 Uiso 1 1 calc R . . C6_2 C 0.8239(5) 0.5640(5) 0.91484(18) 0.0307(9) Uani 1 1 d . . . H6A_2 H 0.8979 0.5090 0.9182 0.037 Uiso 1 1 calc R . . H6B_2 H 0.7372 0.5123 0.8815 0.037 Uiso 1 1 calc R . . C1_3 C 0.9871(4) 0.8711(4) 0.79963(16) 0.0174(7) Uani 1 1 d . . . H1_3 H 1.0003 0.8590 0.7557 0.021 Uiso 1 1 calc R . . C2_3 C 1.1255(4) 1.0018(4) 0.83060(17) 0.0217(8) Uani 1 1 d . . . H2A_3 H 1.1161 1.0217 0.8742 0.026 Uiso 1 1 calc R . . H2B_3 H 1.2271 0.9834 0.8273 0.026 Uiso 1 1 calc R . . C3_3 C 1.1246(5) 1.1298(4) 0.80087(19) 0.0279(9) Uani 1 1 d . . . H3A_3 H 1.2127 1.2133 0.8221 0.034 Uiso 1 1 calc R . . H3B_3 H 1.1427 1.1122 0.7581 0.034 Uiso 1 1 calc R . . C4_3 C 0.9702(5) 1.1611(4) 0.80254(18) 0.0278(9) Uani 1 1 d . . . H4A_3 H 0.9722 1.2403 0.7804 0.033 Uiso 1 1 calc R . . H4B_3 H 0.9575 1.1899 0.8451 0.033 Uiso 1 1 calc R . . C5_3 C 0.8309(5) 1.0318(4) 0.7738(2) 0.0342(10) Uani 1 1 d . . . H5A_3 H 0.8361 1.0114 0.7298 0.041 Uiso 1 1 calc R . . H5B_3 H 0.7307 1.0520 0.7785 0.041 Uiso 1 1 calc R . . C6_3 C 0.8304(4) 0.9023(4) 0.80253(19) 0.0266(9) Uani 1 1 d . . . H6A_3 H 0.7418 0.8195 0.7811 0.032 Uiso 1 1 calc R . . H6B_3 H 0.8131 0.9186 0.8454 0.032 Uiso 1 1 calc R . . C1_4 C 1.1811(4) 0.6988(4) 0.83313(16) 0.0180(7) Uani 1 1 d . . . H1_4 H 1.2475 0.7851 0.8620 0.022 Uiso 1 1 calc R . . C2_4 C 1.2402(4) 0.7055(4) 0.77105(17) 0.0216(8) Uani 1 1 d . . . H2A_4 H 1.1697 0.6245 0.7412 0.026 Uiso 1 1 calc R . . H2B_4 H 1.2352 0.7933 0.7569 0.026 Uiso 1 1 calc R . . C3_4 C 1.4098(5) 0.7020(4) 0.7741(2) 0.0311(9) Uani 1 1 d . . . H3A_4 H 1.4418 0.7013 0.7330 0.037 Uiso 1 1 calc R . . H3B_4 H 1.4820 0.7881 0.8006 0.037 Uiso 1 1 calc R . . C4_4 C 1.4250(5) 0.5724(5) 0.7986(2) 0.0343(10) Uani 1 1 d . . . H4A_4 H 1.3622 0.4866 0.7696 0.041 Uiso 1 1 calc R . . H4B_4 H 1.5373 0.5761 0.8025 0.041 Uiso 1 1 calc R . . C5_4 C 1.3677(5) 0.5636(5) 0.8598(2) 0.0312(9) Uani 1 1 d . . . H5A_4 H 1.4389 0.6433 0.8900 0.037 Uiso 1 1 calc R . . H5B_4 H 1.3720 0.4747 0.8730 0.037 Uiso 1 1 calc R . . C6_4 C 1.1991(5) 0.5682(4) 0.85747(17) 0.0239(8) Uani 1 1 d . . . H6A_4 H 1.1684 0.5687 0.8988 0.029 Uiso 1 1 calc R . . H6B_4 H 1.1262 0.4821 0.8311 0.029 Uiso 1 1 calc R . . Fe1 Fe 0.65267(6) 0.31582(5) 0.67072(2) 0.01368(11) Uani 1 1 d . . . C1 C 0.6073(4) 0.3129(4) 0.74669(16) 0.0196(8) Uani 1 1 d . . . O1 O 0.5538(3) 0.2825(3) 0.79108(12) 0.0307(7) Uani 1 1 d . . . O2 O 0.8677(3) 0.1628(3) 0.63446(15) 0.0366(7) Uani 1 1 d . . . C2 C 0.7845(4) 0.2251(4) 0.64938(17) 0.0226(8) Uani 1 1 d . . . O3 O 0.5090(3) 0.4179(3) 0.57100(12) 0.0256(6) Uani 1 1 d . . . C3 C 0.5690(4) 0.3830(4) 0.61156(16) 0.0194(8) Uani 1 1 d . . . P2_5 P 0.44545(10) 0.12371(9) 0.64316(4) 0.01553(18) Uani 1 1 d . . . C1_5 C 0.2542(4) 0.1512(4) 0.63729(17) 0.0240(8) Uani 1 1 d . . . H1A_5 H 0.2470 0.2080 0.6055 0.036 Uiso 1 1 calc R . . H1B_5 H 0.2423 0.2007 0.6762 0.036 Uiso 1 1 calc R . . H1C_5 H 0.1699 0.0597 0.6271 0.036 Uiso 1 1 calc R . . C2_5 C 0.4170(5) -0.0155(4) 0.68951(18) 0.0276(9) Uani 1 1 d . . . H2A_5 H 0.4020 0.0207 0.7304 0.041 Uiso 1 1 calc R . . H2B_5 H 0.5104 -0.0468 0.6919 0.041 Uiso 1 1 calc R . . H2C_5 H 0.3232 -0.0954 0.6711 0.041 Uiso 1 1 calc R . . C3_5 C 0.4437(4) 0.0286(4) 0.56893(17) 0.0236(8) Uani 1 1 d . . . H3A_5 H 0.3452 -0.0513 0.5582 0.035 Uiso 1 1 calc R . . H3B_5 H 0.5345 -0.0063 0.5696 0.035 Uiso 1 1 calc R . . H3C_5 H 0.4504 0.0919 0.5388 0.035 Uiso 1 1 calc R . . C1_6 C 1.4596(8) 0.9494(7) 1.0354(3) 0.069(3) Uiso 0.50 1 d PG A -1 C2_6 C 1.4273(9) 1.0748(7) 1.0297(3) 0.071(3) Uiso 0.50 1 d PG A -1 H2A_6 H 1.3688 1.1186 1.0632 0.085 Uiso 0.50 1 d PG A -1 C3_6 C 1.4708(11) 1.1434(8) 0.9804(4) 0.063(3) Uiso 0.50 1 d PG A -1 H3A_6 H 1.4458 1.2401 0.9759 0.076 Uiso 0.50 1 d PG A -1 C4_6 C 1.5466(11) 1.0866(10) 0.9368(3) 0.088(4) Uiso 0.50 1 d PG A -1 H4A_6 H 1.5801 1.1395 0.8988 0.105 Uiso 0.50 1 d PG A -1 C5_6 C 1.5789(12) 0.9612(10) 0.9426(3) 0.079(4) Uiso 0.50 1 d PG A -1 H5A_6 H 1.6374 0.9174 0.9091 0.095 Uiso 0.50 1 d PG A -1 C6_6 C 1.5354(11) 0.8926(8) 0.9919(3) 0.101(5) Uiso 0.50 1 d PG A -1 H6A_6 H 1.5604 0.7959 0.9964 0.121 Uiso 0.50 1 d PG A -1 C7_6 C 1.4125(11) 0.8749(9) 1.0890(3) 0.052(3) Uiso 0.50 1 d PG A -1 H7A_6 H 1.3553 0.9343 1.1177 0.078 Uiso 0.50 1 d PG A -1 H7B_6 H 1.3303 0.7690 1.0724 0.078 Uiso 0.50 1 d PG A -1 H7C_6 H 1.5178 0.8681 1.1151 0.078 Uiso 0.50 1 d PG A -1 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 B1 0.0156(19) 0.017(2) 0.0128(17) 0.0018(15) 0.0009(14) 0.0069(15) C1_1 0.0165(17) 0.0111(16) 0.0105(15) -0.0022(13) 0.0004(13) 0.0011(13) C2_1 0.0147(17) 0.0118(17) 0.0142(16) -0.0025(13) -0.0012(13) 0.0006(13) C3_1 0.0163(17) 0.0124(17) 0.0167(16) -0.0008(13) -0.0042(13) 0.0011(13) C4_1 0.0194(18) 0.0150(17) 0.0130(16) 0.0012(13) 0.0012(13) -0.0009(14) C5_1 0.0165(17) 0.0139(17) 0.0148(16) -0.0024(13) 0.0027(13) 0.0001(14) C6_1 0.0140(16) 0.0133(17) 0.0126(15) -0.0019(13) -0.0022(12) 0.0036(13) C7_1 0.0233(19) 0.0197(19) 0.0237(19) 0.0035(15) 0.0071(15) 0.0100(15) C8_1 0.032(2) 0.0173(19) 0.0226(19) 0.0085(15) 0.0019(16) 0.0066(16) C9_1 0.0201(19) 0.022(2) 0.0236(19) -0.0009(15) 0.0075(15) -0.0005(15) C10_1 0.0184(18) 0.023(2) 0.0213(18) 0.0029(15) 0.0029(14) 0.0108(15) Pt1 0.01524(8) 0.01297(8) 0.01137(8) 0.00060(5) 0.00284(5) 0.00180(5) P1 0.0160(4) 0.0140(4) 0.0119(4) 0.0009(3) 0.0034(3) 0.0020(3) C1_2 0.027(2) 0.025(2) 0.0155(17) 0.0011(15) 0.0062(15) 0.0042(16) C2_2 0.026(2) 0.0202(19) 0.0174(17) -0.0002(15) 0.0039(15) 0.0027(16) C3_2 0.053(3) 0.030(2) 0.0178(19) 0.0001(17) 0.0059(18) 0.003(2) C4_2 0.039(2) 0.044(3) 0.020(2) 0.0083(18) 0.0078(18) 0.007(2) C5_2 0.028(2) 0.035(2) 0.0195(19) 0.0068(17) 0.0086(16) 0.0024(18) C6_2 0.030(2) 0.032(2) 0.023(2) 0.0024(17) 0.0059(17) 0.0007(18) C1_3 0.0205(18) 0.0143(17) 0.0182(17) 0.0028(14) 0.0064(14) 0.0056(14) C2_3 0.0200(19) 0.0160(18) 0.0274(19) 0.0043(15) 0.0026(15) 0.0034(15) C3_3 0.034(2) 0.0169(19) 0.030(2) 0.0055(16) 0.0089(17) 0.0018(17) C4_3 0.039(2) 0.0172(19) 0.025(2) 0.0033(16) -0.0046(17) 0.0095(17) C5_3 0.038(2) 0.024(2) 0.038(2) -0.0015(18) -0.0135(19) 0.0140(19) C6_3 0.0197(19) 0.020(2) 0.038(2) 0.0006(17) -0.0008(16) 0.0064(16) C1_4 0.0170(17) 0.0137(17) 0.0220(18) 0.0023(14) 0.0019(14) 0.0035(14) C2_4 0.0215(19) 0.023(2) 0.0233(19) 0.0067(15) 0.0086(15) 0.0086(15) C3_4 0.021(2) 0.030(2) 0.043(2) 0.0068(19) 0.0117(18) 0.0076(17) C4_4 0.019(2) 0.032(2) 0.055(3) 0.004(2) 0.0093(19) 0.0117(17) C5_4 0.027(2) 0.030(2) 0.038(2) 0.0084(19) -0.0047(18) 0.0133(18) C6_4 0.028(2) 0.021(2) 0.0233(19) 0.0056(15) 0.0022(16) 0.0099(16) Fe1 0.0151(2) 0.0122(2) 0.0121(2) 0.00077(18) 0.00229(18) 0.00247(19) C1 0.0216(19) 0.0142(18) 0.0185(18) -0.0016(14) 0.0015(14) 0.0011(14) O1 0.0370(16) 0.0245(15) 0.0193(13) -0.0008(11) 0.0108(12) -0.0067(12) O2 0.0274(15) 0.0236(15) 0.058(2) -0.0064(14) 0.0129(14) 0.0104(13) C2 0.0195(19) 0.0160(19) 0.027(2) -0.0008(15) 0.0050(15) -0.0006(15) O3 0.0265(14) 0.0248(15) 0.0228(14) 0.0074(11) -0.0033(11) 0.0047(12) C3 0.0174(18) 0.0167(18) 0.0195(18) -0.0001(14) 0.0038(14) -0.0004(14) P2_5 0.0160(4) 0.0139(4) 0.0144(4) 0.0015(3) 0.0018(3) 0.0021(3) C1_5 0.0208(19) 0.026(2) 0.0243(19) 0.0019(16) 0.0042(15) 0.0072(16) C2_5 0.029(2) 0.021(2) 0.026(2) 0.0073(16) -0.0013(16) -0.0011(16) C3_5 0.0229(19) 0.021(2) 0.0227(19) -0.0022(15) 0.0003(15) 0.0046(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 C1_1 1.565(5) . ? B1 Fe1 1.970(4) . ? B1 Pt1 1.976(4) . ? C1_1 C2_1 1.413(5) . ? C1_1 C6_1 1.415(5) . ? C2_1 C3_1 1.398(5) . ? C2_1 C7_1 1.511(5) . ? C3_1 C4_1 1.392(5) . ? C3_1 C8_1 1.518(5) . ? C4_1 C5_1 1.385(5) . ? C4_1 H4_1 0.9500 . ? C5_1 C6_1 1.399(5) . ? C5_1 C9_1 1.513(5) . ? C6_1 C10_1 1.515(5) . ? C7_1 H7A_1 0.9800 . ? C7_1 H7B_1 0.9800 . ? C7_1 H7C_1 0.9800 . ? C8_1 H8A_1 0.9800 . ? C8_1 H8B_1 0.9800 . ? C8_1 H8C_1 0.9800 . ? C9_1 H9A_1 0.9800 . ? C9_1 H9B_1 0.9800 . ? C9_1 H9C_1 0.9800 . ? C10_1 H10A_1 0.9800 . ? C10_1 H10B_1 0.9800 . ? C10_1 H10C_1 0.9800 . ? Pt1 C1 2.185(4) . ? Pt1 P1 2.2621(9) . ? Pt1 Fe1 2.5710(5) . ? P1 C1_4 1.839(4) . ? P1 C1_3 1.856(4) . ? P1 C1_2 1.857(4) . ? C1_2 C6_2 1.513(6) . ? C1_2 C2_2 1.535(5) . ? C1_2 H1_2 1.0000 . ? C2_2 C3_2 1.520(5) . ? C2_2 H2A_2 0.9900 . ? C2_2 H2B_2 0.9900 . ? C3_2 C4_2 1.496(6) . ? C3_2 H3A_2 0.9900 . ? C3_2 H3B_2 0.9900 . ? C4_2 C5_2 1.517(6) . ? C4_2 H4A_2 0.9900 . ? C4_2 H4B_2 0.9900 . ? C5_2 C6_2 1.540(5) . ? C5_2 H5A_2 0.9900 . ? C5_2 H5B_2 0.9900 . ? C6_2 H6A_2 0.9900 . ? C6_2 H6B_2 0.9900 . ? C1_3 C2_3 1.537(5) . ? C1_3 C6_3 1.535(5) . ? C1_3 H1_3 1.0000 . ? C2_3 C3_3 1.527(5) . ? C2_3 H2A_3 0.9900 . ? C2_3 H2B_3 0.9900 . ? C3_3 C4_3 1.512(6) . ? C3_3 H3A_3 0.9900 . ? C3_3 H3B_3 0.9900 . ? C4_3 C5_3 1.521(6) . ? C4_3 H4A_3 0.9900 . ? C4_3 H4B_3 0.9900 . ? C5_3 C6_3 1.527(6) . ? C5_3 H5A_3 0.9900 . ? C5_3 H5B_3 0.9900 . ? C6_3 H6A_3 0.9900 . ? C6_3 H6B_3 0.9900 . ? C1_4 C6_4 1.534(5) . ? C1_4 C2_4 1.536(5) . ? C1_4 H1_4 1.0000 . ? C2_4 C3_4 1.525(5) . ? C2_4 H2A_4 0.9900 . ? C2_4 H2B_4 0.9900 . ? C3_4 C4_4 1.519(6) . ? C3_4 H3A_4 0.9900 . ? C3_4 H3B_4 0.9900 . ? C4_4 C5_4 1.512(6) . ? C4_4 H4A_4 0.9900 . ? C4_4 H4B_4 0.9900 . ? C5_4 C6_4 1.520(6) . ? C5_4 H5A_4 0.9900 . ? C5_4 H5B_4 0.9900 . ? C6_4 H6A_4 0.9900 . ? C6_4 H6B_4 0.9900 . ? Fe1 C2 1.765(4) . ? Fe1 C3 1.772(4) . ? Fe1 C1 1.789(4) . ? Fe1 P2_5 2.2037(10) . ? C1 O1 1.179(4) . ? O2 C2 1.158(5) . ? O3 C3 1.161(4) . ? P2_5 C3_5 1.809(4) . ? P2_5 C1_5 1.813(4) . ? P2_5 C2_5 1.821(4) . ? C1_5 H1A_5 0.9800 . ? C1_5 H1B_5 0.9800 . ? C1_5 H1C_5 0.9800 . ? C2_5 H2A_5 0.9800 . ? C2_5 H2B_5 0.9800 . ? C2_5 H2C_5 0.9800 . ? C3_5 H3A_5 0.9800 . ? C3_5 H3B_5 0.9800 . ? C3_5 H3C_5 0.9800 . ? C1_6 C2_6 1.4000 . ? C1_6 C6_6 1.4000 . ? C1_6 C7_6 1.5201 . ? C2_6 C3_6 1.4001 . ? C2_6 H2A_6 1.0800 . ? C3_6 C4_6 1.4000 . ? C3_6 H3A_6 1.0800 . ? C4_6 C5_6 1.4000 . ? C4_6 H4A_6 1.0800 . ? C5_6 C6_6 1.4000 . ? C5_6 H5A_6 1.0800 . ? C6_6 H6A_6 1.0800 . ? C7_6 H7A_6 1.0900 . ? C7_6 H7B_6 1.0900 . ? C7_6 H7C_6 1.0900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1_1 B1 Fe1 142.0(3) . . ? C1_1 B1 Pt1 136.2(3) . . ? Fe1 B1 Pt1 81.32(14) . . ? C2_1 C1_1 C6_1 119.5(3) . . ? C2_1 C1_1 B1 118.4(3) . . ? C6_1 C1_1 B1 121.5(3) . . ? C3_1 C2_1 C1_1 119.8(3) . . ? C3_1 C2_1 C7_1 118.6(3) . . ? C1_1 C2_1 C7_1 121.6(3) . . ? C4_1 C3_1 C2_1 119.2(3) . . ? C4_1 C3_1 C8_1 120.1(3) . . ? C2_1 C3_1 C8_1 120.6(3) . . ? C5_1 C4_1 C3_1 122.3(3) . . ? C5_1 C4_1 H4_1 118.9 . . ? C3_1 C4_1 H4_1 118.9 . . ? C4_1 C5_1 C6_1 118.9(3) . . ? C4_1 C5_1 C9_1 119.6(3) . . ? C6_1 C5_1 C9_1 121.4(3) . . ? C5_1 C6_1 C1_1 120.2(3) . . ? C5_1 C6_1 C10_1 118.9(3) . . ? C1_1 C6_1 C10_1 121.0(3) . . ? C2_1 C7_1 H7A_1 109.5 . . ? C2_1 C7_1 H7B_1 109.5 . . ? H7A_1 C7_1 H7B_1 109.5 . . ? C2_1 C7_1 H7C_1 109.5 . . ? H7A_1 C7_1 H7C_1 109.5 . . ? H7B_1 C7_1 H7C_1 109.5 . . ? C3_1 C8_1 H8A_1 109.5 . . ? C3_1 C8_1 H8B_1 109.5 . . ? H8A_1 C8_1 H8B_1 109.5 . . ? C3_1 C8_1 H8C_1 109.5 . . ? H8A_1 C8_1 H8C_1 109.5 . . ? H8B_1 C8_1 H8C_1 109.5 . . ? C5_1 C9_1 H9A_1 109.5 . . ? C5_1 C9_1 H9B_1 109.5 . . ? H9A_1 C9_1 H9B_1 109.5 . . ? C5_1 C9_1 H9C_1 109.5 . . ? H9A_1 C9_1 H9C_1 109.5 . . ? H9B_1 C9_1 H9C_1 109.5 . . ? C6_1 C10_1 H10A_1 109.5 . . ? C6_1 C10_1 H10B_1 109.5 . . ? H10A_1 C10_1 H10B_1 109.5 . . ? C6_1 C10_1 H10C_1 109.5 . . ? H10A_1 C10_1 H10C_1 109.5 . . ? H10B_1 C10_1 H10C_1 109.5 . . ? B1 Pt1 C1 92.36(15) . . ? B1 Pt1 P1 118.21(12) . . ? C1 Pt1 P1 149.41(10) . . ? B1 Pt1 Fe1 49.22(12) . . ? C1 Pt1 Fe1 43.25(9) . . ? P1 Pt1 Fe1 167.29(2) . . ? C1_4 P1 C1_3 104.59(16) . . ? C1_4 P1 C1_2 107.83(17) . . ? C1_3 P1 C1_2 106.21(17) . . ? C1_4 P1 Pt1 113.65(12) . . ? C1_3 P1 Pt1 114.06(12) . . ? C1_2 P1 Pt1 110.02(12) . . ? C6_2 C1_2 C2_2 112.6(3) . . ? C6_2 C1_2 P1 112.9(3) . . ? C2_2 C1_2 P1 115.7(3) . . ? C6_2 C1_2 H1_2 104.8 . . ? C2_2 C1_2 H1_2 104.8 . . ? P1 C1_2 H1_2 104.8 . . ? C3_2 C2_2 C1_2 110.5(3) . . ? C3_2 C2_2 H2A_2 109.5 . . ? C1_2 C2_2 H2A_2 109.5 . . ? C3_2 C2_2 H2B_2 109.5 . . ? C1_2 C2_2 H2B_2 109.5 . . ? H2A_2 C2_2 H2B_2 108.1 . . ? C4_2 C3_2 C2_2 113.1(4) . . ? C4_2 C3_2 H3A_2 109.0 . . ? C2_2 C3_2 H3A_2 109.0 . . ? C4_2 C3_2 H3B_2 109.0 . . ? C2_2 C3_2 H3B_2 109.0 . . ? H3A_2 C3_2 H3B_2 107.8 . . ? C3_2 C4_2 C5_2 112.0(3) . . ? C3_2 C4_2 H4A_2 109.2 . . ? C5_2 C4_2 H4A_2 109.2 . . ? C3_2 C4_2 H4B_2 109.2 . . ? C5_2 C4_2 H4B_2 109.2 . . ? H4A_2 C4_2 H4B_2 107.9 . . ? C4_2 C5_2 C6_2 112.3(3) . . ? C4_2 C5_2 H5A_2 109.1 . . ? C6_2 C5_2 H5A_2 109.1 . . ? C4_2 C5_2 H5B_2 109.1 . . ? C6_2 C5_2 H5B_2 109.1 . . ? H5A_2 C5_2 H5B_2 107.9 . . ? C1_2 C6_2 C5_2 110.5(3) . . ? C1_2 C6_2 H6A_2 109.5 . . ? C5_2 C6_2 H6A_2 109.5 . . ? C1_2 C6_2 H6B_2 109.5 . . ? C5_2 C6_2 H6B_2 109.5 . . ? H6A_2 C6_2 H6B_2 108.1 . . ? C2_3 C1_3 C6_3 109.4(3) . . ? C2_3 C1_3 P1 117.8(3) . . ? C6_3 C1_3 P1 111.2(2) . . ? C2_3 C1_3 H1_3 105.9 . . ? C6_3 C1_3 H1_3 105.9 . . ? P1 C1_3 H1_3 105.9 . . ? C3_3 C2_3 C1_3 110.3(3) . . ? C3_3 C2_3 H2A_3 109.6 . . ? C1_3 C2_3 H2A_3 109.6 . . ? C3_3 C2_3 H2B_3 109.6 . . ? C1_3 C2_3 H2B_3 109.6 . . ? H2A_3 C2_3 H2B_3 108.1 . . ? C4_3 C3_3 C2_3 112.4(3) . . ? C4_3 C3_3 H3A_3 109.1 . . ? C2_3 C3_3 H3A_3 109.1 . . ? C4_3 C3_3 H3B_3 109.1 . . ? C2_3 C3_3 H3B_3 109.1 . . ? H3A_3 C3_3 H3B_3 107.9 . . ? C3_3 C4_3 C5_3 110.6(3) . . ? C3_3 C4_3 H4A_3 109.5 . . ? C5_3 C4_3 H4A_3 109.5 . . ? C3_3 C4_3 H4B_3 109.5 . . ? C5_3 C4_3 H4B_3 109.5 . . ? H4A_3 C4_3 H4B_3 108.1 . . ? C4_3 C5_3 C6_3 111.8(3) . . ? C4_3 C5_3 H5A_3 109.2 . . ? C6_3 C5_3 H5A_3 109.2 . . ? C4_3 C5_3 H5B_3 109.2 . . ? C6_3 C5_3 H5B_3 109.2 . . ? H5A_3 C5_3 H5B_3 107.9 . . ? C5_3 C6_3 C1_3 111.5(3) . . ? C5_3 C6_3 H6A_3 109.3 . . ? C1_3 C6_3 H6A_3 109.3 . . ? C5_3 C6_3 H6B_3 109.3 . . ? C1_3 C6_3 H6B_3 109.3 . . ? H6A_3 C6_3 H6B_3 108.0 . . ? C6_4 C1_4 C2_4 109.8(3) . . ? C6_4 C1_4 P1 113.0(2) . . ? C2_4 C1_4 P1 108.1(2) . . ? C6_4 C1_4 H1_4 108.6 . . ? C2_4 C1_4 H1_4 108.6 . . ? P1 C1_4 H1_4 108.6 . . ? C3_4 C2_4 C1_4 111.6(3) . . ? C3_4 C2_4 H2A_4 109.3 . . ? C1_4 C2_4 H2A_4 109.3 . . ? C3_4 C2_4 H2B_4 109.3 . . ? C1_4 C2_4 H2B_4 109.3 . . ? H2A_4 C2_4 H2B_4 108.0 . . ? C4_4 C3_4 C2_4 111.2(3) . . ? C4_4 C3_4 H3A_4 109.4 . . ? C2_4 C3_4 H3A_4 109.4 . . ? C4_4 C3_4 H3B_4 109.4 . . ? C2_4 C3_4 H3B_4 109.4 . . ? H3A_4 C3_4 H3B_4 108.0 . . ? C5_4 C4_4 C3_4 111.5(4) . . ? C5_4 C4_4 H4A_4 109.3 . . ? C3_4 C4_4 H4A_4 109.3 . . ? C5_4 C4_4 H4B_4 109.3 . . ? C3_4 C4_4 H4B_4 109.3 . . ? H4A_4 C4_4 H4B_4 108.0 . . ? C4_4 C5_4 C6_4 111.5(3) . . ? C4_4 C5_4 H5A_4 109.3 . . ? C6_4 C5_4 H5A_4 109.3 . . ? C4_4 C5_4 H5B_4 109.3 . . ? C6_4 C5_4 H5B_4 109.3 . . ? H5A_4 C5_4 H5B_4 108.0 . . ? C5_4 C6_4 C1_4 112.2(3) . . ? C5_4 C6_4 H6A_4 109.2 . . ? C1_4 C6_4 H6A_4 109.2 . . ? C5_4 C6_4 H6B_4 109.2 . . ? C1_4 C6_4 H6B_4 109.2 . . ? H6A_4 C6_4 H6B_4 107.9 . . ? C2 Fe1 C3 115.11(17) . . ? C2 Fe1 C1 115.88(18) . . ? C3 Fe1 C1 128.71(17) . . ? C2 Fe1 B1 89.09(16) . . ? C3 Fe1 B1 79.74(16) . . ? C1 Fe1 B1 106.12(16) . . ? C2 Fe1 P2_5 92.09(12) . . ? C3 Fe1 P2_5 85.67(12) . . ? C1 Fe1 P2_5 87.36(12) . . ? B1 Fe1 P2_5 164.37(11) . . ? C2 Fe1 Pt1 106.13(12) . . ? C3 Fe1 Pt1 112.60(12) . . ? C1 Fe1 Pt1 56.81(11) . . ? B1 Fe1 Pt1 49.46(11) . . ? P2_5 Fe1 Pt1 143.97(3) . . ? O1 C1 Fe1 165.2(3) . . ? O1 C1 Pt1 114.8(3) . . ? Fe1 C1 Pt1 79.93(13) . . ? O2 C2 Fe1 178.2(3) . . ? O3 C3 Fe1 175.5(3) . . ? C3_5 P2_5 C1_5 103.09(18) . . ? C3_5 P2_5 C2_5 101.70(19) . . ? C1_5 P2_5 C2_5 102.36(19) . . ? C3_5 P2_5 Fe1 113.55(13) . . ? C1_5 P2_5 Fe1 115.64(13) . . ? C2_5 P2_5 Fe1 118.39(13) . . ? P2_5 C1_5 H1A_5 109.5 . . ? P2_5 C1_5 H1B_5 109.5 . . ? H1A_5 C1_5 H1B_5 109.5 . . ? P2_5 C1_5 H1C_5 109.5 . . ? H1A_5 C1_5 H1C_5 109.5 . . ? H1B_5 C1_5 H1C_5 109.5 . . ? P2_5 C2_5 H2A_5 109.5 . . ? P2_5 C2_5 H2B_5 109.5 . . ? H2A_5 C2_5 H2B_5 109.5 . . ? P2_5 C2_5 H2C_5 109.5 . . ? H2A_5 C2_5 H2C_5 109.5 . . ? H2B_5 C2_5 H2C_5 109.5 . . ? P2_5 C3_5 H3A_5 109.5 . . ? P2_5 C3_5 H3B_5 109.5 . . ? H3A_5 C3_5 H3B_5 109.5 . . ? P2_5 C3_5 H3C_5 109.5 . . ? H3A_5 C3_5 H3C_5 109.5 . . ? H3B_5 C3_5 H3C_5 109.5 . . ? C2_6 C1_6 C6_6 120.0 . . ? C2_6 C1_6 C7_6 120.0 . . ? C6_6 C1_6 C7_6 120.0 . . ? C1_6 C2_6 C3_6 120.0 . . ? C4_6 C3_6 C2_6 120.0 . . ? C5_6 C4_6 C3_6 120.0 . . ? C4_6 C5_6 C6_6 120.0 . . ? C1_6 C6_6 C5_6 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Fe1 B1 C1_1 C2_1 86.0(5) . . . . ? Pt1 B1 C1_1 C2_1 -82.9(4) . . . . ? Fe1 B1 C1_1 C6_1 -85.1(5) . . . . ? Pt1 B1 C1_1 C6_1 106.1(4) . . . . ? C6_1 C1_1 C2_1 C3_1 4.0(5) . . . . ? B1 C1_1 C2_1 C3_1 -167.2(3) . . . . ? C6_1 C1_1 C2_1 C7_1 -177.6(3) . . . . ? B1 C1_1 C2_1 C7_1 11.2(5) . . . . ? C1_1 C2_1 C3_1 C4_1 -2.5(5) . . . . ? C7_1 C2_1 C3_1 C4_1 179.1(3) . . . . ? C1_1 C2_1 C3_1 C8_1 174.0(3) . . . . ? C7_1 C2_1 C3_1 C8_1 -4.4(5) . . . . ? C2_1 C3_1 C4_1 C5_1 -1.1(5) . . . . ? C8_1 C3_1 C4_1 C5_1 -177.7(3) . . . . ? C3_1 C4_1 C5_1 C6_1 3.2(5) . . . . ? C3_1 C4_1 C5_1 C9_1 179.9(3) . . . . ? C4_1 C5_1 C6_1 C1_1 -1.6(5) . . . . ? C9_1 C5_1 C6_1 C1_1 -178.3(3) . . . . ? C4_1 C5_1 C6_1 C10_1 177.4(3) . . . . ? C9_1 C5_1 C6_1 C10_1 0.7(5) . . . . ? C2_1 C1_1 C6_1 C5_1 -2.0(5) . . . . ? B1 C1_1 C6_1 C5_1 169.0(3) . . . . ? C2_1 C1_1 C6_1 C10_1 179.1(3) . . . . ? B1 C1_1 C6_1 C10_1 -10.0(5) . . . . ? C1_1 B1 Pt1 C1 169.6(4) . . . . ? Fe1 B1 Pt1 C1 -3.49(14) . . . . ? C1_1 B1 Pt1 P1 -9.3(4) . . . . ? Fe1 B1 Pt1 P1 177.65(5) . . . . ? C1_1 B1 Pt1 Fe1 173.1(5) . . . . ? B1 Pt1 P1 C1_4 -70.68(18) . . . . ? C1 Pt1 P1 C1_4 111.5(2) . . . . ? Fe1 Pt1 P1 C1_4 -62.57(18) . . . . ? B1 Pt1 P1 C1_3 49.09(18) . . . . ? C1 Pt1 P1 C1_3 -128.7(2) . . . . ? Fe1 Pt1 P1 C1_3 57.20(18) . . . . ? B1 Pt1 P1 C1_2 168.30(19) . . . . ? C1 Pt1 P1 C1_2 -9.5(2) . . . . ? Fe1 Pt1 P1 C1_2 176.41(16) . . . . ? C1_4 P1 C1_2 C6_2 -94.9(3) . . . . ? C1_3 P1 C1_2 C6_2 153.5(3) . . . . ? Pt1 P1 C1_2 C6_2 29.6(3) . . . . ? C1_4 P1 C1_2 C2_2 36.8(3) . . . . ? C1_3 P1 C1_2 C2_2 -74.8(3) . . . . ? Pt1 P1 C1_2 C2_2 161.3(3) . . . . ? C6_2 C1_2 C2_2 C3_2 -54.1(5) . . . . ? P1 C1_2 C2_2 C3_2 174.0(3) . . . . ? C1_2 C2_2 C3_2 C4_2 53.5(5) . . . . ? C2_2 C3_2 C4_2 C5_2 -53.7(5) . . . . ? C3_2 C4_2 C5_2 C6_2 53.2(5) . . . . ? C2_2 C1_2 C6_2 C5_2 54.1(5) . . . . ? P1 C1_2 C6_2 C5_2 -172.6(3) . . . . ? C4_2 C5_2 C6_2 C1_2 -53.3(5) . . . . ? C1_4 P1 C1_3 C2_3 -40.9(3) . . . . ? C1_2 P1 C1_3 C2_3 73.0(3) . . . . ? Pt1 P1 C1_3 C2_3 -165.7(2) . . . . ? C1_4 P1 C1_3 C6_3 -168.3(3) . . . . ? C1_2 P1 C1_3 C6_3 -54.4(3) . . . . ? Pt1 P1 C1_3 C6_3 66.9(3) . . . . ? C6_3 C1_3 C2_3 C3_3 -56.9(4) . . . . ? P1 C1_3 C2_3 C3_3 174.8(3) . . . . ? C1_3 C2_3 C3_3 C4_3 57.4(4) . . . . ? C2_3 C3_3 C4_3 C5_3 -55.3(4) . . . . ? C3_3 C4_3 C5_3 C6_3 54.1(5) . . . . ? C4_3 C5_3 C6_3 C1_3 -55.8(5) . . . . ? C2_3 C1_3 C6_3 C5_3 56.6(4) . . . . ? P1 C1_3 C6_3 C5_3 -171.6(3) . . . . ? C1_3 P1 C1_4 C6_4 176.2(3) . . . . ? C1_2 P1 C1_4 C6_4 63.5(3) . . . . ? Pt1 P1 C1_4 C6_4 -58.8(3) . . . . ? C1_3 P1 C1_4 C2_4 -62.1(3) . . . . ? C1_2 P1 C1_4 C2_4 -174.9(2) . . . . ? Pt1 P1 C1_4 C2_4 62.9(3) . . . . ? C6_4 C1_4 C2_4 C3_4 -55.1(4) . . . . ? P1 C1_4 C2_4 C3_4 -178.7(3) . . . . ? C1_4 C2_4 C3_4 C4_4 56.1(5) . . . . ? C2_4 C3_4 C4_4 C5_4 -55.5(5) . . . . ? C3_4 C4_4 C5_4 C6_4 54.9(5) . . . . ? C4_4 C5_4 C6_4 C1_4 -55.1(5) . . . . ? C2_4 C1_4 C6_4 C5_4 54.7(4) . . . . ? P1 C1_4 C6_4 C5_4 175.3(3) . . . . ? C1_1 B1 Fe1 C2 75.5(4) . . . . ? Pt1 B1 Fe1 C2 -112.30(16) . . . . ? C1_1 B1 Fe1 C3 -40.2(4) . . . . ? Pt1 B1 Fe1 C3 131.97(16) . . . . ? C1_1 B1 Fe1 C1 -167.8(4) . . . . ? Pt1 B1 Fe1 C1 4.43(18) . . . . ? C1_1 B1 Fe1 P2_5 -19.0(8) . . . . ? Pt1 B1 Fe1 P2_5 153.2(3) . . . . ? C1_1 B1 Fe1 Pt1 -172.2(5) . . . . ? B1 Pt1 Fe1 C2 74.4(2) . . . . ? C1 Pt1 Fe1 C2 -110.7(2) . . . . ? P1 Pt1 Fe1 C2 64.92(18) . . . . ? B1 Pt1 Fe1 C3 -52.41(19) . . . . ? C1 Pt1 Fe1 C3 122.49(19) . . . . ? P1 Pt1 Fe1 C3 -61.87(17) . . . . ? B1 Pt1 Fe1 C1 -174.9(2) . . . . ? P1 Pt1 Fe1 C1 175.63(18) . . . . ? C1 Pt1 Fe1 B1 174.9(2) . . . . ? P1 Pt1 Fe1 B1 -9.46(19) . . . . ? B1 Pt1 Fe1 P2_5 -168.09(16) . . . . ? C1 Pt1 Fe1 P2_5 6.82(15) . . . . ? P1 Pt1 Fe1 P2_5 -177.55(11) . . . . ? C2 Fe1 C1 O1 -82.5(14) . . . . ? C3 Fe1 C1 O1 90.9(14) . . . . ? B1 Fe1 C1 O1 -179.5(13) . . . . ? P2_5 Fe1 C1 O1 8.6(13) . . . . ? Pt1 Fe1 C1 O1 -175.5(14) . . . . ? C2 Fe1 C1 Pt1 92.97(16) . . . . ? C3 Fe1 C1 Pt1 -93.69(18) . . . . ? B1 Fe1 C1 Pt1 -4.03(16) . . . . ? P2_5 Fe1 C1 Pt1 -175.99(9) . . . . ? B1 Pt1 C1 O1 -177.4(3) . . . . ? P1 Pt1 C1 O1 0.6(5) . . . . ? Fe1 Pt1 C1 O1 178.7(4) . . . . ? B1 Pt1 C1 Fe1 3.86(15) . . . . ? P1 Pt1 C1 Fe1 -178.11(8) . . . . ? C2 Fe1 P2_5 C3_5 -47.55(19) . . . . ? C3 Fe1 P2_5 C3_5 67.48(19) . . . . ? C1 Fe1 P2_5 C3_5 -163.37(19) . . . . ? B1 Fe1 P2_5 C3_5 46.5(5) . . . . ? Pt1 Fe1 P2_5 C3_5 -169.07(14) . . . . ? C2 Fe1 P2_5 C1_5 -166.45(19) . . . . ? C3 Fe1 P2_5 C1_5 -51.42(18) . . . . ? C1 Fe1 P2_5 C1_5 77.73(19) . . . . ? B1 Fe1 P2_5 C1_5 -72.4(5) . . . . ? Pt1 Fe1 P2_5 C1_5 72.03(15) . . . . ? C2 Fe1 P2_5 C2_5 71.6(2) . . . . ? C3 Fe1 P2_5 C2_5 -173.4(2) . . . . ? C1 Fe1 P2_5 C2_5 -44.2(2) . . . . ? B1 Fe1 P2_5 C2_5 165.7(5) . . . . ? Pt1 Fe1 P2_5 C2_5 -49.93(18) . . . . ? C6_6 C1_6 C2_6 C3_6 0.0 . . . . ? C7_6 C1_6 C2_6 C3_6 180.0 . . . . ? C1_6 C2_6 C3_6 C4_6 0.0 . . . . ? C2_6 C3_6 C4_6 C5_6 0.0 . . . . ? C3_6 C4_6 C5_6 C6_6 0.0 . . . . ? C2_6 C1_6 C6_6 C5_6 0.0 . . . . ? C7_6 C1_6 C6_6 C5_6 180.0 . . . . ? C4_6 C5_6 C6_6 C1_6 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.775 _refine_diff_density_min -1.133 _refine_diff_density_rms 0.092 ###################################################################### data_7 _database_code_depnum_ccdc_archive 'CCDC 855616' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C29 H32 B Fe O4 P' _chemical_formula_sum 'C29 H32 B Fe O4 P' _chemical_formula_weight 542.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1705(8) _cell_length_b 16.2856(16) _cell_length_c 18.7869(17) _cell_angle_alpha 79.362(4) _cell_angle_beta 89.368(4) _cell_angle_gamma 84.646(4) _cell_volume 2745.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7898 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 30.26 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.312 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1136 _exptl_absorpt_coefficient_mu 0.640 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6935 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_process_details 'Sadabs 2008/1 (Brucker 2008)' _exptl_special_details ; The crystal was immersed in a film of perfluoropolyether oil, mounted on a polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold nitrogen (Oxford Cryostream 700). ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 163239 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_av_sigmaI/netI 0.0266 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.10 _diffrn_reflns_theta_max 30.53 _reflns_number_total 14709 _reflns_number_gt 12251 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2010.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.68A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.68A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0346P)^2^+1.5353P] 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 14709 _refine_ls_number_parameters 663 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0442 _refine_ls_R_factor_gt 0.0318 _refine_ls_wR_factor_ref 0.0797 _refine_ls_wR_factor_gt 0.0741 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _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_1 Fe 0.30269(2) 0.345433(12) 0.229152(10) 0.01333(5) Uani 1 1 d . . . C1_1 C 0.12183(15) 0.32600(8) 0.26151(7) 0.0173(3) Uani 1 1 d . . . O1_1 O 0.00709(11) 0.31653(7) 0.28410(6) 0.0246(2) Uani 1 1 d . . . C2_1 C 0.26758(16) 0.45691(9) 0.19999(7) 0.0193(3) Uani 1 1 d . . . O2_1 O 0.24725(13) 0.52831(7) 0.18265(6) 0.0301(3) Uani 1 1 d . . . O3_1 O 0.61467(12) 0.34458(7) 0.19410(6) 0.0283(2) Uani 1 1 d . . . C3_1 C 0.49238(16) 0.34183(9) 0.20662(7) 0.0189(3) Uani 1 1 d . . . B1_1 B 0.32502(16) 0.21606(10) 0.23211(8) 0.0157(3) Uani 1 1 d . . . O4_1 O 0.28799(10) 0.21330(6) 0.16328(5) 0.01585(19) Uani 1 1 d . . . C4_1 C 0.25699(14) 0.30297(8) 0.13286(7) 0.0139(2) Uani 1 1 d . . . C1_2 C 0.36361(15) 0.13390(8) 0.29032(7) 0.0168(3) Uani 1 1 d . . . C2_2 C 0.24935(16) 0.09085(9) 0.32620(7) 0.0186(3) Uani 1 1 d . . . C3_2 C 0.28203(17) 0.02421(9) 0.38446(8) 0.0217(3) Uani 1 1 d . . . C4_2 C 0.42742(18) 0.00180(9) 0.40523(8) 0.0245(3) Uani 1 1 d . . . H4_2 H 0.4489 -0.0416 0.4460 0.029 Uiso 1 1 calc R . . C5_2 C 0.54267(17) 0.04043(9) 0.36865(8) 0.0221(3) Uani 1 1 d . . . C6_2 C 0.51031(16) 0.10652(9) 0.31002(7) 0.0194(3) Uani 1 1 d . . . C7_2 C 0.09132(16) 0.11398(9) 0.30285(8) 0.0235(3) Uani 1 1 d . . . H7A_2 H 0.0864 0.1578 0.2593 0.035 Uiso 1 1 calc R . . H7B_2 H 0.0359 0.1347 0.3418 0.035 Uiso 1 1 calc R . . H7C_2 H 0.0493 0.0644 0.2923 0.035 Uiso 1 1 calc R . . C8_2 C 0.1611(2) -0.02247(10) 0.42379(9) 0.0302(4) Uani 1 1 d . . . H8A_2 H 0.2037 -0.0673 0.4620 0.045 Uiso 1 1 calc R . . H8B_2 H 0.1069 -0.0469 0.3895 0.045 Uiso 1 1 calc R . . H8C_2 H 0.0943 0.0165 0.4454 0.045 Uiso 1 1 calc R . . C9_2 C 0.69906(18) 0.01153(10) 0.39179(9) 0.0298(3) Uani 1 1 d . . . H9A_2 H 0.7498 -0.0136 0.3537 0.045 Uiso 1 1 calc R . . H9B_2 H 0.7000 -0.0303 0.4366 0.045 Uiso 1 1 calc R . . H9C_2 H 0.7489 0.0596 0.4001 0.045 Uiso 1 1 calc R . . C10_2 C 0.63511(17) 0.14715(10) 0.26805(9) 0.0253(3) Uani 1 1 d . . . H10A_2 H 0.6750 0.1858 0.2954 0.038 Uiso 1 1 calc R . . H10B_2 H 0.5988 0.1782 0.2209 0.038 Uiso 1 1 calc R . . H10C_2 H 0.7122 0.1037 0.2607 0.038 Uiso 1 1 calc R . . P1_3 P 0.36042(4) 0.35539(2) 0.342991(19) 0.01826(8) Uani 1 1 d . . . C1_3 C 0.3458(2) 0.26323(11) 0.41267(8) 0.0328(4) Uani 1 1 d . . . H1A_3 H 0.3666 0.2766 0.4601 0.049 Uiso 1 1 calc R . . H1B_3 H 0.4166 0.2176 0.4032 0.049 Uiso 1 1 calc R . . H1C_3 H 0.2465 0.2457 0.4123 0.049 Uiso 1 1 calc R . . C2_3 C 0.24799(18) 0.43635(10) 0.37866(8) 0.0269(3) Uani 1 1 d . . . H2A_3 H 0.1448 0.4254 0.3775 0.040 Uiso 1 1 calc R . . H2B_3 H 0.2610 0.4913 0.3490 0.040 Uiso 1 1 calc R . . H2C_3 H 0.2776 0.4359 0.4287 0.040 Uiso 1 1 calc R . . C3_3 C 0.54359(19) 0.38248(15) 0.35737(10) 0.0412(5) Uani 1 1 d . . . H3A_3 H 0.5565 0.3856 0.4085 0.062 Uiso 1 1 calc R . . H3B_3 H 0.5579 0.4370 0.3272 0.062 Uiso 1 1 calc R . . H3C_3 H 0.6155 0.3395 0.3442 0.062 Uiso 1 1 calc R . . C1_4 C 0.35200(14) 0.32292(8) 0.06649(7) 0.0143(2) Uani 1 1 d . . . C2_4 C 0.36411(15) 0.40505(8) 0.03084(7) 0.0162(3) Uani 1 1 d . . . H2_4 H 0.3241 0.4505 0.0524 0.019 Uiso 1 1 calc R . . C3_4 C 0.43375(15) 0.42163(9) -0.03579(7) 0.0178(3) Uani 1 1 d . . . H3_4 H 0.4380 0.4780 -0.0599 0.021 Uiso 1 1 calc R . . C4_4 C 0.49697(15) 0.35638(9) -0.06734(7) 0.0195(3) Uani 1 1 d . . . H4_4 H 0.5433 0.3676 -0.1131 0.023 Uiso 1 1 calc R . . C5_4 C 0.49141(16) 0.27466(9) -0.03103(8) 0.0206(3) Uani 1 1 d . . . H5_4 H 0.5371 0.2296 -0.0513 0.025 Uiso 1 1 calc R . . C6_4 C 0.41940(15) 0.25788(9) 0.03500(7) 0.0178(3) Uani 1 1 d . . . H6_4 H 0.4160 0.2014 0.0590 0.021 Uiso 1 1 calc R . . C1_5 C 0.09704(14) 0.31918(8) 0.11030(7) 0.0141(2) Uani 1 1 d . . . C2_5 C 0.03139(15) 0.40084(8) 0.08900(7) 0.0162(3) Uani 1 1 d . . . H2_5 H 0.0869 0.4469 0.0905 0.019 Uiso 1 1 calc R . . C3_5 C -0.11314(15) 0.41591(9) 0.06568(7) 0.0187(3) Uani 1 1 d . . . H3_5 H -0.1553 0.4720 0.0510 0.022 Uiso 1 1 calc R . . C4_5 C -0.19678(15) 0.34942(10) 0.06361(7) 0.0208(3) Uani 1 1 d . . . H4_5 H -0.2956 0.3596 0.0473 0.025 Uiso 1 1 calc R . . C5_5 C -0.13395(16) 0.26815(9) 0.08560(8) 0.0208(3) Uani 1 1 d . . . H5_5 H -0.1907 0.2223 0.0851 0.025 Uiso 1 1 calc R . . C6_5 C 0.01175(15) 0.25279(9) 0.10851(7) 0.0175(3) Uani 1 1 d . . . H6_5 H 0.0535 0.1966 0.1230 0.021 Uiso 1 1 calc R . . Fe1_11 Fe 0.89753(2) 0.707276(11) 0.257936(10) 0.01294(5) Uani 1 1 d . . . C1_11 C 0.70939(16) 0.73236(9) 0.23053(7) 0.0179(3) Uani 1 1 d . . . O1_11 O 0.59024(11) 0.74476(7) 0.21076(6) 0.0249(2) Uani 1 1 d . . . C2_11 C 0.88378(17) 0.59557(9) 0.27698(8) 0.0210(3) Uani 1 1 d . . . O2_11 O 0.87439(15) 0.52475(7) 0.28942(7) 0.0357(3) Uani 1 1 d . . . C3_11 C 1.08860(16) 0.69905(8) 0.27884(7) 0.0176(3) Uani 1 1 d . . . O3_11 O 1.21228(12) 0.68921(7) 0.29015(6) 0.0256(2) Uani 1 1 d . . . B1_11 B 0.89480(16) 0.83219(9) 0.26794(8) 0.0147(3) Uani 1 1 d . . . O4_11 O 0.85958(10) 0.82854(6) 0.33836(5) 0.01592(19) Uani 1 1 d . . . C4_11 C 0.84875(15) 0.73757(8) 0.36034(7) 0.0150(3) Uani 1 1 d . . . C1_12 C 0.91878(15) 0.91480(8) 0.21235(7) 0.0157(3) Uani 1 1 d . . . C2_12 C 1.06188(15) 0.93642(8) 0.19439(7) 0.0169(3) Uani 1 1 d . . . C3_12 C 1.08479(17) 0.99753(9) 0.13325(8) 0.0205(3) Uani 1 1 d . . . C4_12 C 0.96431(18) 1.03703(9) 0.09201(8) 0.0233(3) Uani 1 1 d . . . H4_12 H 0.9801 1.0763 0.0492 0.028 Uiso 1 1 calc R . . C5_12 C 0.82175(17) 1.02093(8) 0.11135(8) 0.0215(3) Uani 1 1 d . . . C6_12 C 0.79815(16) 0.96011(8) 0.17279(7) 0.0179(3) Uani 1 1 d . . . C7_12 C 1.19137(16) 0.89584(9) 0.24149(8) 0.0214(3) Uani 1 1 d . . . H7A_12 H 1.2572 0.8626 0.2140 0.032 Uiso 1 1 calc R . . H7B_12 H 1.1566 0.8592 0.2844 0.032 Uiso 1 1 calc R . . H7C_12 H 1.2441 0.9395 0.2565 0.032 Uiso 1 1 calc R . . C8_12 C 1.23725(19) 1.02080(10) 0.11214(9) 0.0296(3) Uani 1 1 d . . . H8A_12 H 1.2330 1.0599 0.0657 0.044 Uiso 1 1 calc R . . H8B_12 H 1.3004 0.9701 0.1076 0.044 Uiso 1 1 calc R . . H8C_12 H 1.2771 1.0474 0.1494 0.044 Uiso 1 1 calc R . . C9_12 C 0.6940(2) 1.06665(10) 0.06585(9) 0.0311(4) Uani 1 1 d . . . H9A_12 H 0.6365 1.0258 0.0495 0.047 Uiso 1 1 calc R . . H9B_12 H 0.7307 1.1038 0.0237 0.047 Uiso 1 1 calc R . . H9C_12 H 0.6321 1.1001 0.0948 0.047 Uiso 1 1 calc R . . C10_12 C 0.64293(16) 0.94279(9) 0.19388(9) 0.0242(3) Uani 1 1 d . . . H10A_12 H 0.5860 0.9954 0.1990 0.036 Uiso 1 1 calc R . . H10B_12 H 0.6438 0.9032 0.2400 0.036 Uiso 1 1 calc R . . H10C_12 H 0.5983 0.9186 0.1563 0.036 Uiso 1 1 calc R . . P1_13 P 0.95398(4) 0.72021(2) 0.139733(18) 0.01391(7) Uani 1 1 d . . . C1_13 C 0.85507(17) 0.80428(9) 0.07634(7) 0.0214(3) Uani 1 1 d . . . H1A_13 H 0.8848 0.8584 0.0836 0.032 Uiso 1 1 calc R . . H1B_13 H 0.7496 0.8028 0.0846 0.032 Uiso 1 1 calc R . . H1C_13 H 0.8775 0.7969 0.0267 0.032 Uiso 1 1 calc R . . C2_13 C 0.92260(17) 0.62883(9) 0.10159(8) 0.0204(3) Uani 1 1 d . . . H2A_13 H 0.9527 0.6377 0.0507 0.031 Uiso 1 1 calc R . . H2B_13 H 0.8183 0.6201 0.1047 0.031 Uiso 1 1 calc R . . H2C_13 H 0.9799 0.5793 0.1287 0.031 Uiso 1 1 calc R . . C3_13 C 1.14213(16) 0.73870(10) 0.11509(8) 0.0210(3) Uani 1 1 d . . . H3A_13 H 1.2089 0.6938 0.1425 0.032 Uiso 1 1 calc R . . H3B_13 H 1.1636 0.7928 0.1263 0.032 Uiso 1 1 calc R . . H3C_13 H 1.1552 0.7395 0.0631 0.032 Uiso 1 1 calc R . . C1_14 C 0.95208(15) 0.70595(9) 0.42403(7) 0.0160(3) Uani 1 1 d . . . C2_14 C 1.00987(16) 0.62253(9) 0.44170(7) 0.0192(3) Uani 1 1 d . . . H2_14 H 0.9961 0.5853 0.4094 0.023 Uiso 1 1 calc R . . C3_14 C 1.08760(16) 0.59293(10) 0.50597(8) 0.0223(3) Uani 1 1 d . . . H3_14 H 1.1256 0.5357 0.5173 0.027 Uiso 1 1 calc R . . C4_14 C 1.10993(16) 0.64634(10) 0.55340(8) 0.0238(3) Uani 1 1 d . . . H4_14 H 1.1597 0.6256 0.5981 0.029 Uiso 1 1 calc R . . C5_14 C 1.05905(17) 0.73014(10) 0.53498(8) 0.0251(3) Uani 1 1 d . . . H5_14 H 1.0777 0.7677 0.5663 0.030 Uiso 1 1 calc R . . C6_14 C 0.98060(16) 0.75996(9) 0.47088(8) 0.0211(3) Uani 1 1 d . . . H6_14 H 0.9461 0.8177 0.4589 0.025 Uiso 1 1 calc R . . C1_15 C 0.69307(15) 0.72327(9) 0.38387(7) 0.0164(3) Uani 1 1 d . . . C2_15 C 0.65298(16) 0.64158(9) 0.40679(7) 0.0208(3) Uani 1 1 d . . . H2_15 H 0.7244 0.5951 0.4083 0.025 Uiso 1 1 calc R . . C3_15 C 0.51004(17) 0.62775(10) 0.42737(8) 0.0249(3) Uani 1 1 d . . . H3_15 H 0.4847 0.5720 0.4429 0.030 Uiso 1 1 calc R . . C4_15 C 0.40401(17) 0.69476(11) 0.42541(8) 0.0263(3) Uani 1 1 d . . . H4_15 H 0.3061 0.6852 0.4390 0.032 Uiso 1 1 calc R . . C5_15 C 0.44238(17) 0.77534(11) 0.40345(8) 0.0256(3) Uani 1 1 d . . . H5_15 H 0.3703 0.8215 0.4022 0.031 Uiso 1 1 calc R . . C6_15 C 0.58573(16) 0.78995(9) 0.38311(7) 0.0201(3) Uani 1 1 d . . . H6_15 H 0.6105 0.8459 0.3686 0.024 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1_1 0.01228(10) 0.01713(9) 0.01085(9) -0.00360(7) -0.00062(7) -0.00070(7) C1_1 0.0195(7) 0.0204(6) 0.0129(6) -0.0056(5) -0.0029(5) -0.0004(5) O1_1 0.0180(5) 0.0350(6) 0.0229(5) -0.0099(4) 0.0051(4) -0.0049(4) C2_1 0.0193(7) 0.0236(7) 0.0162(6) -0.0063(5) -0.0023(5) -0.0024(5) O2_1 0.0369(7) 0.0197(5) 0.0331(6) -0.0037(4) -0.0059(5) -0.0016(5) O3_1 0.0181(6) 0.0422(7) 0.0258(6) -0.0081(5) 0.0059(4) -0.0057(5) C3_1 0.0214(8) 0.0231(7) 0.0125(6) -0.0042(5) -0.0005(5) -0.0023(5) B1_1 0.0118(7) 0.0194(7) 0.0157(7) -0.0025(6) 0.0011(5) -0.0009(5) O4_1 0.0183(5) 0.0139(4) 0.0145(4) -0.0015(3) -0.0014(4) 0.0005(4) C4_1 0.0157(6) 0.0137(6) 0.0118(6) -0.0017(5) -0.0013(5) 0.0004(5) C1_2 0.0201(7) 0.0174(6) 0.0128(6) -0.0036(5) -0.0005(5) 0.0011(5) C2_2 0.0227(7) 0.0186(6) 0.0148(6) -0.0044(5) 0.0007(5) -0.0005(5) C3_2 0.0314(8) 0.0195(7) 0.0144(6) -0.0039(5) 0.0035(6) -0.0028(6) C4_2 0.0365(9) 0.0200(7) 0.0152(7) -0.0011(5) -0.0036(6) 0.0029(6) C5_2 0.0270(8) 0.0199(7) 0.0191(7) -0.0056(5) -0.0056(6) 0.0046(6) C6_2 0.0217(7) 0.0198(7) 0.0165(6) -0.0043(5) -0.0010(5) 0.0010(5) C7_2 0.0216(8) 0.0242(7) 0.0238(7) -0.0022(6) 0.0023(6) -0.0031(6) C8_2 0.0395(10) 0.0279(8) 0.0217(8) 0.0007(6) 0.0070(7) -0.0063(7) C9_2 0.0300(9) 0.0269(8) 0.0301(8) -0.0032(6) -0.0106(7) 0.0065(6) C10_2 0.0203(8) 0.0257(7) 0.0284(8) -0.0026(6) 0.0002(6) 0.0011(6) P1_3 0.01472(17) 0.02869(19) 0.01248(16) -0.00721(14) -0.00103(13) -0.00090(14) C1_3 0.0493(11) 0.0337(9) 0.0141(7) -0.0038(6) -0.0028(7) 0.0025(8) C2_3 0.0284(8) 0.0333(8) 0.0216(7) -0.0135(6) 0.0015(6) 0.0003(6) C3_3 0.0209(8) 0.0836(15) 0.0272(9) -0.0277(9) -0.0004(7) -0.0126(9) C1_4 0.0110(6) 0.0204(6) 0.0115(6) -0.0034(5) -0.0033(5) -0.0009(5) C2_4 0.0133(6) 0.0195(6) 0.0163(6) -0.0051(5) -0.0012(5) -0.0001(5) C3_4 0.0133(6) 0.0232(7) 0.0163(6) -0.0013(5) -0.0014(5) -0.0032(5) C4_4 0.0128(6) 0.0317(7) 0.0149(6) -0.0056(5) 0.0013(5) -0.0036(5) C5_4 0.0161(7) 0.0264(7) 0.0212(7) -0.0104(6) 0.0022(5) 0.0006(5) C6_4 0.0162(7) 0.0191(6) 0.0182(6) -0.0042(5) -0.0006(5) -0.0003(5) C1_5 0.0148(6) 0.0192(6) 0.0087(5) -0.0039(5) 0.0000(5) -0.0012(5) C2_5 0.0165(7) 0.0192(6) 0.0134(6) -0.0043(5) 0.0003(5) -0.0018(5) C3_5 0.0165(7) 0.0247(7) 0.0144(6) -0.0046(5) -0.0004(5) 0.0033(5) C4_5 0.0133(7) 0.0349(8) 0.0155(6) -0.0090(6) -0.0012(5) -0.0008(6) C5_5 0.0174(7) 0.0286(7) 0.0190(7) -0.0086(6) 0.0010(5) -0.0077(6) C6_5 0.0190(7) 0.0199(6) 0.0143(6) -0.0047(5) 0.0007(5) -0.0025(5) Fe1_11 0.01393(10) 0.01440(9) 0.01055(9) -0.00216(7) 0.00010(7) -0.00186(7) C1_11 0.0221(7) 0.0201(6) 0.0124(6) -0.0041(5) 0.0028(5) -0.0045(5) O1_11 0.0179(5) 0.0356(6) 0.0221(5) -0.0076(4) -0.0034(4) -0.0033(4) C2_11 0.0266(8) 0.0208(7) 0.0159(6) -0.0034(5) -0.0006(5) -0.0031(6) O2_11 0.0558(8) 0.0189(5) 0.0325(6) -0.0023(5) -0.0018(6) -0.0089(5) C3_11 0.0231(8) 0.0177(6) 0.0116(6) -0.0023(5) 0.0011(5) -0.0013(5) O3_11 0.0184(6) 0.0349(6) 0.0227(5) -0.0043(4) -0.0039(4) 0.0006(4) B1_11 0.0118(7) 0.0165(7) 0.0155(7) -0.0023(5) -0.0012(5) -0.0008(5) O4_11 0.0189(5) 0.0154(4) 0.0139(4) -0.0032(3) 0.0023(4) -0.0028(4) C4_11 0.0170(7) 0.0158(6) 0.0122(6) -0.0018(5) 0.0009(5) -0.0027(5) C1_12 0.0202(7) 0.0142(6) 0.0134(6) -0.0046(5) 0.0012(5) -0.0015(5) C2_12 0.0204(7) 0.0150(6) 0.0164(6) -0.0058(5) 0.0004(5) -0.0023(5) C3_12 0.0256(8) 0.0158(6) 0.0212(7) -0.0047(5) 0.0047(6) -0.0049(5) C4_12 0.0350(9) 0.0146(6) 0.0191(7) 0.0004(5) 0.0024(6) -0.0036(6) C5_12 0.0297(8) 0.0142(6) 0.0201(7) -0.0030(5) -0.0043(6) 0.0006(6) C6_12 0.0210(7) 0.0149(6) 0.0184(6) -0.0050(5) -0.0012(5) 0.0000(5) C7_12 0.0198(7) 0.0228(7) 0.0224(7) -0.0053(6) -0.0017(6) -0.0045(6) C8_12 0.0309(9) 0.0239(7) 0.0333(9) -0.0011(6) 0.0099(7) -0.0082(6) C9_12 0.0388(10) 0.0214(7) 0.0301(8) 0.0019(6) -0.0123(7) 0.0007(7) C10_12 0.0206(8) 0.0223(7) 0.0284(8) -0.0036(6) -0.0022(6) 0.0027(6) P1_13 0.01498(17) 0.01604(15) 0.01115(15) -0.00378(12) 0.00037(12) -0.00128(12) C1_13 0.0264(8) 0.0231(7) 0.0135(6) -0.0029(5) -0.0010(5) 0.0027(6) C2_13 0.0244(7) 0.0212(7) 0.0179(7) -0.0089(5) -0.0009(5) -0.0028(6) C3_13 0.0190(7) 0.0293(7) 0.0162(6) -0.0062(6) 0.0034(5) -0.0059(6) C1_14 0.0137(6) 0.0224(6) 0.0118(6) -0.0013(5) 0.0020(5) -0.0050(5) C2_14 0.0195(7) 0.0220(7) 0.0159(6) -0.0012(5) -0.0006(5) -0.0057(5) C3_14 0.0176(7) 0.0269(7) 0.0196(7) 0.0044(6) -0.0008(5) -0.0052(6) C4_14 0.0144(7) 0.0417(9) 0.0134(6) 0.0018(6) -0.0011(5) -0.0069(6) C5_14 0.0205(8) 0.0397(9) 0.0179(7) -0.0106(6) -0.0013(6) -0.0060(6) C6_14 0.0200(7) 0.0264(7) 0.0177(7) -0.0060(6) -0.0002(5) -0.0025(6) C1_15 0.0174(7) 0.0235(7) 0.0089(6) -0.0029(5) 0.0004(5) -0.0045(5) C2_15 0.0211(7) 0.0257(7) 0.0157(6) -0.0018(5) -0.0004(5) -0.0066(6) C3_15 0.0265(8) 0.0330(8) 0.0163(7) -0.0014(6) 0.0006(6) -0.0141(6) C4_15 0.0174(7) 0.0457(9) 0.0167(7) -0.0043(6) 0.0015(5) -0.0102(6) C5_15 0.0184(7) 0.0386(9) 0.0195(7) -0.0063(6) 0.0014(6) 0.0008(6) C6_15 0.0192(7) 0.0266(7) 0.0144(6) -0.0037(5) 0.0008(5) -0.0020(6) _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_1 C3_1 1.7839(15) . ? Fe1_1 C1_1 1.7959(15) . ? Fe1_1 C2_1 1.7964(15) . ? Fe1_1 B1_1 2.0882(16) . ? Fe1_1 C4_1 2.1116(13) . ? Fe1_1 P1_3 2.2471(4) . ? C1_1 O1_1 1.1434(17) . ? C2_1 O2_1 1.1463(18) . ? O3_1 C3_1 1.1466(18) . ? B1_1 O4_1 1.3503(18) . ? B1_1 C1_2 1.578(2) . ? O4_1 C4_1 1.4690(15) . ? C4_1 C1_4 1.5162(18) . ? C4_1 C1_5 1.5169(18) . ? C1_2 C6_2 1.409(2) . ? C1_2 C2_2 1.411(2) . ? C2_2 C3_2 1.4048(19) . ? C2_2 C7_2 1.512(2) . ? C3_2 C4_2 1.390(2) . ? C3_2 C8_2 1.512(2) . ? C4_2 C5_2 1.391(2) . ? C4_2 H4_2 0.9500 . ? C5_2 C6_2 1.403(2) . ? C5_2 C9_2 1.510(2) . ? C6_2 C10_2 1.516(2) . ? C7_2 H7A_2 0.9800 . ? C7_2 H7B_2 0.9800 . ? C7_2 H7C_2 0.9800 . ? C8_2 H8A_2 0.9800 . ? C8_2 H8B_2 0.9800 . ? C8_2 H8C_2 0.9800 . ? C9_2 H9A_2 0.9800 . ? C9_2 H9B_2 0.9800 . ? C9_2 H9C_2 0.9800 . ? C10_2 H10A_2 0.9800 . ? C10_2 H10B_2 0.9800 . ? C10_2 H10C_2 0.9800 . ? P1_3 C3_3 1.8115(17) . ? P1_3 C1_3 1.8145(17) . ? P1_3 C2_3 1.8187(15) . ? C1_3 H1A_3 0.9800 . ? C1_3 H1B_3 0.9800 . ? C1_3 H1C_3 0.9800 . ? C2_3 H2A_3 0.9800 . ? C2_3 H2B_3 0.9800 . ? C2_3 H2C_3 0.9800 . ? C3_3 H3A_3 0.9800 . ? C3_3 H3B_3 0.9800 . ? C3_3 H3C_3 0.9800 . ? C1_4 C2_4 1.3947(19) . ? C1_4 C6_4 1.3983(19) . ? C2_4 C3_4 1.3920(19) . ? C2_4 H2_4 0.9500 . ? C3_4 C4_4 1.388(2) . ? C3_4 H3_4 0.9500 . ? C4_4 C5_4 1.384(2) . ? C4_4 H4_4 0.9500 . ? C5_4 C6_4 1.393(2) . ? C5_4 H5_4 0.9500 . ? C6_4 H6_4 0.9500 . ? C1_5 C2_5 1.3966(18) . ? C1_5 C6_5 1.3978(19) . ? C2_5 C3_5 1.3861(19) . ? C2_5 H2_5 0.9500 . ? C3_5 C4_5 1.391(2) . ? C3_5 H3_5 0.9500 . ? C4_5 C5_5 1.384(2) . ? C4_5 H4_5 0.9500 . ? C5_5 C6_5 1.394(2) . ? C5_5 H5_5 0.9500 . ? C6_5 H6_5 0.9500 . ? Fe1_11 C3_11 1.7872(15) . ? Fe1_11 C1_11 1.7942(15) . ? Fe1_11 C2_11 1.8041(14) . ? Fe1_11 B1_11 2.0751(15) . ? Fe1_11 C4_11 2.1060(13) . ? Fe1_11 P1_13 2.2508(4) . ? C1_11 O1_11 1.1458(18) . ? C2_11 O2_11 1.1449(18) . ? C3_11 O3_11 1.1472(18) . ? B1_11 O4_11 1.3503(18) . ? B1_11 C1_12 1.5749(19) . ? O4_11 C4_11 1.4751(15) . ? C4_11 C1_15 1.5159(19) . ? C4_11 C1_14 1.5169(18) . ? C1_12 C6_12 1.4085(19) . ? C1_12 C2_12 1.4116(19) . ? C2_12 C3_12 1.4021(19) . ? C2_12 C7_12 1.5134(19) . ? C3_12 C4_12 1.392(2) . ? C3_12 C8_12 1.512(2) . ? C4_12 C5_12 1.389(2) . ? C4_12 H4_12 0.9500 . ? C5_12 C6_12 1.404(2) . ? C5_12 C9_12 1.510(2) . ? C6_12 C10_12 1.511(2) . ? C7_12 H7A_12 0.9800 . ? C7_12 H7B_12 0.9800 . ? C7_12 H7C_12 0.9800 . ? C8_12 H8A_12 0.9800 . ? C8_12 H8B_12 0.9800 . ? C8_12 H8C_12 0.9800 . ? C9_12 H9A_12 0.9800 . ? C9_12 H9B_12 0.9800 . ? C9_12 H9C_12 0.9800 . ? C10_12 H10A_12 0.9800 . ? C10_12 H10B_12 0.9800 . ? C10_12 H10C_12 0.9800 . ? P1_13 C2_13 1.8135(14) . ? P1_13 C1_13 1.8183(14) . ? P1_13 C3_13 1.8194(15) . ? C1_13 H1A_13 0.9800 . ? C1_13 H1B_13 0.9800 . ? C1_13 H1C_13 0.9800 . ? C2_13 H2A_13 0.9800 . ? C2_13 H2B_13 0.9800 . ? C2_13 H2C_13 0.9800 . ? C3_13 H3A_13 0.9800 . ? C3_13 H3B_13 0.9800 . ? C3_13 H3C_13 0.9800 . ? C1_14 C2_14 1.393(2) . ? C1_14 C6_14 1.3968(19) . ? C2_14 C3_14 1.392(2) . ? C2_14 H2_14 0.9500 . ? C3_14 C4_14 1.384(2) . ? C3_14 H3_14 0.9500 . ? C4_14 C5_14 1.382(2) . ? C4_14 H4_14 0.9500 . ? C5_14 C6_14 1.393(2) . ? C5_14 H5_14 0.9500 . ? C6_14 H6_14 0.9500 . ? C1_15 C6_15 1.394(2) . ? C1_15 C2_15 1.4024(19) . ? C2_15 C3_15 1.389(2) . ? C2_15 H2_15 0.9500 . ? C3_15 C4_15 1.388(2) . ? C3_15 H3_15 0.9500 . ? C4_15 C5_15 1.378(2) . ? C4_15 H4_15 0.9500 . ? C5_15 C6_15 1.395(2) . ? C5_15 H5_15 0.9500 . ? C6_15 H6_15 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3_1 Fe1_1 C1_1 167.56(6) . . ? C3_1 Fe1_1 C2_1 95.07(7) . . ? C1_1 Fe1_1 C2_1 97.15(6) . . ? C3_1 Fe1_1 B1_1 85.73(6) . . ? C1_1 Fe1_1 B1_1 83.23(6) . . ? C2_1 Fe1_1 B1_1 163.30(6) . . ? C3_1 Fe1_1 C4_1 89.87(6) . . ? C1_1 Fe1_1 C4_1 90.12(6) . . ? C2_1 Fe1_1 C4_1 100.74(6) . . ? B1_1 Fe1_1 C4_1 62.56(5) . . ? C3_1 Fe1_1 P1_3 89.54(4) . . ? C1_1 Fe1_1 P1_3 87.34(4) . . ? C2_1 Fe1_1 P1_3 93.88(5) . . ? B1_1 Fe1_1 P1_3 102.81(4) . . ? C4_1 Fe1_1 P1_3 165.36(4) . . ? O1_1 C1_1 Fe1_1 176.70(12) . . ? O2_1 C2_1 Fe1_1 178.41(13) . . ? O3_1 C3_1 Fe1_1 175.16(13) . . ? O4_1 B1_1 C1_2 122.08(12) . . ? O4_1 B1_1 Fe1_1 100.60(9) . . ? C1_2 B1_1 Fe1_1 137.26(10) . . ? B1_1 O4_1 C4_1 101.25(10) . . ? O4_1 C4_1 C1_4 107.71(10) . . ? O4_1 C4_1 C1_5 108.48(10) . . ? C1_4 C4_1 C1_5 109.21(10) . . ? O4_1 C4_1 Fe1_1 95.59(7) . . ? C1_4 C4_1 Fe1_1 120.73(9) . . ? C1_5 C4_1 Fe1_1 113.56(8) . . ? C6_2 C1_2 C2_2 119.86(12) . . ? C6_2 C1_2 B1_1 120.58(12) . . ? C2_2 C1_2 B1_1 119.42(12) . . ? C3_2 C2_2 C1_2 119.77(13) . . ? C3_2 C2_2 C7_2 118.73(13) . . ? C1_2 C2_2 C7_2 121.50(12) . . ? C4_2 C3_2 C2_2 118.88(14) . . ? C4_2 C3_2 C8_2 120.56(13) . . ? C2_2 C3_2 C8_2 120.56(14) . . ? C3_2 C4_2 C5_2 122.55(13) . . ? C3_2 C4_2 H4_2 118.7 . . ? C5_2 C4_2 H4_2 118.7 . . ? C4_2 C5_2 C6_2 118.60(14) . . ? C4_2 C5_2 C9_2 120.42(13) . . ? C6_2 C5_2 C9_2 120.98(14) . . ? C5_2 C6_2 C1_2 120.15(13) . . ? C5_2 C6_2 C10_2 119.12(13) . . ? C1_2 C6_2 C10_2 120.74(12) . . ? C2_2 C7_2 H7A_2 109.5 . . ? C2_2 C7_2 H7B_2 109.5 . . ? H7A_2 C7_2 H7B_2 109.5 . . ? C2_2 C7_2 H7C_2 109.5 . . ? H7A_2 C7_2 H7C_2 109.5 . . ? H7B_2 C7_2 H7C_2 109.5 . . ? C3_2 C8_2 H8A_2 109.5 . . ? C3_2 C8_2 H8B_2 109.5 . . ? H8A_2 C8_2 H8B_2 109.5 . . ? C3_2 C8_2 H8C_2 109.5 . . ? H8A_2 C8_2 H8C_2 109.5 . . ? H8B_2 C8_2 H8C_2 109.5 . . ? C5_2 C9_2 H9A_2 109.5 . . ? C5_2 C9_2 H9B_2 109.5 . . ? H9A_2 C9_2 H9B_2 109.5 . . ? C5_2 C9_2 H9C_2 109.5 . . ? H9A_2 C9_2 H9C_2 109.5 . . ? H9B_2 C9_2 H9C_2 109.5 . . ? C6_2 C10_2 H10A_2 109.5 . . ? C6_2 C10_2 H10B_2 109.5 . . ? H10A_2 C10_2 H10B_2 109.5 . . ? C6_2 C10_2 H10C_2 109.5 . . ? H10A_2 C10_2 H10C_2 109.5 . . ? H10B_2 C10_2 H10C_2 109.5 . . ? C3_3 P1_3 C1_3 102.62(10) . . ? C3_3 P1_3 C2_3 101.83(9) . . ? C1_3 P1_3 C2_3 102.58(8) . . ? C3_3 P1_3 Fe1_1 116.39(6) . . ? C1_3 P1_3 Fe1_1 117.15(6) . . ? C2_3 P1_3 Fe1_1 114.13(5) . . ? P1_3 C1_3 H1A_3 109.5 . . ? P1_3 C1_3 H1B_3 109.5 . . ? H1A_3 C1_3 H1B_3 109.5 . . ? P1_3 C1_3 H1C_3 109.5 . . ? H1A_3 C1_3 H1C_3 109.5 . . ? H1B_3 C1_3 H1C_3 109.5 . . ? P1_3 C2_3 H2A_3 109.5 . . ? P1_3 C2_3 H2B_3 109.5 . . ? H2A_3 C2_3 H2B_3 109.5 . . ? P1_3 C2_3 H2C_3 109.5 . . ? H2A_3 C2_3 H2C_3 109.5 . . ? H2B_3 C2_3 H2C_3 109.5 . . ? P1_3 C3_3 H3A_3 109.5 . . ? P1_3 C3_3 H3B_3 109.5 . . ? H3A_3 C3_3 H3B_3 109.5 . . ? P1_3 C3_3 H3C_3 109.5 . . ? H3A_3 C3_3 H3C_3 109.5 . . ? H3B_3 C3_3 H3C_3 109.5 . . ? C2_4 C1_4 C6_4 117.69(12) . . ? C2_4 C1_4 C4_1 122.07(12) . . ? C6_4 C1_4 C4_1 119.96(12) . . ? C3_4 C2_4 C1_4 121.15(13) . . ? C3_4 C2_4 H2_4 119.4 . . ? C1_4 C2_4 H2_4 119.4 . . ? C4_4 C3_4 C2_4 120.50(13) . . ? C4_4 C3_4 H3_4 119.8 . . ? C2_4 C3_4 H3_4 119.8 . . ? C5_4 C4_4 C3_4 118.95(13) . . ? C5_4 C4_4 H4_4 120.5 . . ? C3_4 C4_4 H4_4 120.5 . . ? C4_4 C5_4 C6_4 120.62(13) . . ? C4_4 C5_4 H5_4 119.7 . . ? C6_4 C5_4 H5_4 119.7 . . ? C5_4 C6_4 C1_4 121.00(13) . . ? C5_4 C6_4 H6_4 119.5 . . ? C1_4 C6_4 H6_4 119.5 . . ? C2_5 C1_5 C6_5 117.93(12) . . ? C2_5 C1_5 C4_1 121.05(12) . . ? C6_5 C1_5 C4_1 121.00(12) . . ? C3_5 C2_5 C1_5 121.26(13) . . ? C3_5 C2_5 H2_5 119.4 . . ? C1_5 C2_5 H2_5 119.4 . . ? C2_5 C3_5 C4_5 120.37(13) . . ? C2_5 C3_5 H3_5 119.8 . . ? C4_5 C3_5 H3_5 119.8 . . ? C5_5 C4_5 C3_5 119.06(13) . . ? C5_5 C4_5 H4_5 120.5 . . ? C3_5 C4_5 H4_5 120.5 . . ? C4_5 C5_5 C6_5 120.69(13) . . ? C4_5 C5_5 H5_5 119.7 . . ? C6_5 C5_5 H5_5 119.7 . . ? C5_5 C6_5 C1_5 120.68(13) . . ? C5_5 C6_5 H6_5 119.7 . . ? C1_5 C6_5 H6_5 119.7 . . ? C3_11 Fe1_11 C1_11 170.95(6) . . ? C3_11 Fe1_11 C2_11 94.75(7) . . ? C1_11 Fe1_11 C2_11 94.04(7) . . ? C3_11 Fe1_11 B1_11 86.34(6) . . ? C1_11 Fe1_11 B1_11 85.90(6) . . ? C2_11 Fe1_11 B1_11 162.95(6) . . ? C3_11 Fe1_11 C4_11 89.77(6) . . ? C1_11 Fe1_11 C4_11 90.75(6) . . ? C2_11 Fe1_11 C4_11 100.62(6) . . ? B1_11 Fe1_11 C4_11 62.35(5) . . ? C3_11 Fe1_11 P1_13 89.08(4) . . ? C1_11 Fe1_11 P1_13 87.53(4) . . ? C2_11 Fe1_11 P1_13 98.05(5) . . ? B1_11 Fe1_11 P1_13 98.98(4) . . ? C4_11 Fe1_11 P1_13 161.32(4) . . ? O1_11 C1_11 Fe1_11 176.07(12) . . ? O2_11 C2_11 Fe1_11 179.54(16) . . ? O3_11 C3_11 Fe1_11 175.51(12) . . ? O4_11 B1_11 C1_12 125.25(12) . . ? O4_11 B1_11 Fe1_11 101.70(9) . . ? C1_12 B1_11 Fe1_11 133.01(10) . . ? B1_11 O4_11 C4_11 99.90(10) . . ? O4_11 C4_11 C1_15 108.87(11) . . ? O4_11 C4_11 C1_14 107.51(10) . . ? C1_15 C4_11 C1_14 109.40(10) . . ? O4_11 C4_11 Fe1_11 96.05(7) . . ? C1_15 C4_11 Fe1_11 112.91(9) . . ? C1_14 C4_11 Fe1_11 120.66(9) . . ? C6_12 C1_12 C2_12 119.80(12) . . ? C6_12 C1_12 B1_11 119.31(12) . . ? C2_12 C1_12 B1_11 120.22(12) . . ? C3_12 C2_12 C1_12 119.96(13) . . ? C3_12 C2_12 C7_12 119.27(13) . . ? C1_12 C2_12 C7_12 120.75(12) . . ? C4_12 C3_12 C2_12 118.85(13) . . ? C4_12 C3_12 C8_12 120.16(13) . . ? C2_12 C3_12 C8_12 120.99(14) . . ? C5_12 C4_12 C3_12 122.22(13) . . ? C5_12 C4_12 H4_12 118.9 . . ? C3_12 C4_12 H4_12 118.9 . . ? C4_12 C5_12 C6_12 119.10(13) . . ? C4_12 C5_12 C9_12 120.43(14) . . ? C6_12 C5_12 C9_12 120.46(14) . . ? C5_12 C6_12 C1_12 119.73(13) . . ? C5_12 C6_12 C10_12 119.05(13) . . ? C1_12 C6_12 C10_12 121.20(12) . . ? C2_12 C7_12 H7A_12 109.5 . . ? C2_12 C7_12 H7B_12 109.5 . . ? H7A_12 C7_12 H7B_12 109.5 . . ? C2_12 C7_12 H7C_12 109.5 . . ? H7A_12 C7_12 H7C_12 109.5 . . ? H7B_12 C7_12 H7C_12 109.5 . . ? C3_12 C8_12 H8A_12 109.5 . . ? C3_12 C8_12 H8B_12 109.5 . . ? H8A_12 C8_12 H8B_12 109.5 . . ? C3_12 C8_12 H8C_12 109.5 . . ? H8A_12 C8_12 H8C_12 109.5 . . ? H8B_12 C8_12 H8C_12 109.5 . . ? C5_12 C9_12 H9A_12 109.5 . . ? C5_12 C9_12 H9B_12 109.5 . . ? H9A_12 C9_12 H9B_12 109.5 . . ? C5_12 C9_12 H9C_12 109.5 . . ? H9A_12 C9_12 H9C_12 109.5 . . ? H9B_12 C9_12 H9C_12 109.5 . . ? C6_12 C10_12 H10A_12 109.5 . . ? C6_12 C10_12 H10B_12 109.5 . . ? H10A_12 C10_12 H10B_12 109.5 . . ? C6_12 C10_12 H10C_12 109.5 . . ? H10A_12 C10_12 H10C_12 109.5 . . ? H10B_12 C10_12 H10C_12 109.5 . . ? C2_13 P1_13 C1_13 101.84(7) . . ? C2_13 P1_13 C3_13 103.77(7) . . ? C1_13 P1_13 C3_13 100.59(7) . . ? C2_13 P1_13 Fe1_11 113.64(5) . . ? C1_13 P1_13 Fe1_11 117.98(5) . . ? C3_13 P1_13 Fe1_11 116.81(5) . . ? P1_13 C1_13 H1A_13 109.5 . . ? P1_13 C1_13 H1B_13 109.5 . . ? H1A_13 C1_13 H1B_13 109.5 . . ? P1_13 C1_13 H1C_13 109.5 . . ? H1A_13 C1_13 H1C_13 109.5 . . ? H1B_13 C1_13 H1C_13 109.5 . . ? P1_13 C2_13 H2A_13 109.5 . . ? P1_13 C2_13 H2B_13 109.5 . . ? H2A_13 C2_13 H2B_13 109.5 . . ? P1_13 C2_13 H2C_13 109.5 . . ? H2A_13 C2_13 H2C_13 109.5 . . ? H2B_13 C2_13 H2C_13 109.5 . . ? P1_13 C3_13 H3A_13 109.5 . . ? P1_13 C3_13 H3B_13 109.5 . . ? H3A_13 C3_13 H3B_13 109.5 . . ? P1_13 C3_13 H3C_13 109.5 . . ? H3A_13 C3_13 H3C_13 109.5 . . ? H3B_13 C3_13 H3C_13 109.5 . . ? C2_14 C1_14 C6_14 118.05(13) . . ? C2_14 C1_14 C4_11 122.41(12) . . ? C6_14 C1_14 C4_11 119.28(12) . . ? C3_14 C2_14 C1_14 120.93(13) . . ? C3_14 C2_14 H2_14 119.5 . . ? C1_14 C2_14 H2_14 119.5 . . ? C4_14 C3_14 C2_14 120.41(14) . . ? C4_14 C3_14 H3_14 119.8 . . ? C2_14 C3_14 H3_14 119.8 . . ? C5_14 C4_14 C3_14 119.26(13) . . ? C5_14 C4_14 H4_14 120.4 . . ? C3_14 C4_14 H4_14 120.4 . . ? C4_14 C5_14 C6_14 120.48(14) . . ? C4_14 C5_14 H5_14 119.8 . . ? C6_14 C5_14 H5_14 119.8 . . ? C5_14 C6_14 C1_14 120.75(14) . . ? C5_14 C6_14 H6_14 119.6 . . ? C1_14 C6_14 H6_14 119.6 . . ? C6_15 C1_15 C2_15 118.03(13) . . ? C6_15 C1_15 C4_11 121.61(12) . . ? C2_15 C1_15 C4_11 120.36(13) . . ? C3_15 C2_15 C1_15 120.81(14) . . ? C3_15 C2_15 H2_15 119.6 . . ? C1_15 C2_15 H2_15 119.6 . . ? C4_15 C3_15 C2_15 120.45(14) . . ? C4_15 C3_15 H3_15 119.8 . . ? C2_15 C3_15 H3_15 119.8 . . ? C5_15 C4_15 C3_15 119.25(14) . . ? C5_15 C4_15 H4_15 120.4 . . ? C3_15 C4_15 H4_15 120.4 . . ? C4_15 C5_15 C6_15 120.76(15) . . ? C4_15 C5_15 H5_15 119.6 . . ? C6_15 C5_15 H5_15 119.6 . . ? C1_15 C6_15 C5_15 120.69(14) . . ? C1_15 C6_15 H6_15 119.7 . . ? C5_15 C6_15 H6_15 119.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3_1 Fe1_1 B1_1 O4_1 -92.06(10) . . . . ? C1_1 Fe1_1 B1_1 O4_1 93.69(9) . . . . ? C2_1 Fe1_1 B1_1 O4_1 1.4(3) . . . . ? C4_1 Fe1_1 B1_1 O4_1 0.02(8) . . . . ? P1_3 Fe1_1 B1_1 O4_1 179.39(8) . . . . ? C3_1 Fe1_1 B1_1 C1_2 90.90(15) . . . . ? C1_1 Fe1_1 B1_1 C1_2 -83.36(15) . . . . ? C2_1 Fe1_1 B1_1 C1_2 -175.69(18) . . . . ? C4_1 Fe1_1 B1_1 C1_2 -177.02(17) . . . . ? P1_3 Fe1_1 B1_1 C1_2 2.34(16) . . . . ? C1_2 B1_1 O4_1 C4_1 177.61(12) . . . . ? Fe1_1 B1_1 O4_1 C4_1 -0.03(10) . . . . ? B1_1 O4_1 C4_1 C1_4 124.79(11) . . . . ? B1_1 O4_1 C4_1 C1_5 -117.11(11) . . . . ? B1_1 O4_1 C4_1 Fe1_1 0.03(10) . . . . ? C3_1 Fe1_1 C4_1 O4_1 85.23(8) . . . . ? C1_1 Fe1_1 C4_1 O4_1 -82.33(8) . . . . ? C2_1 Fe1_1 C4_1 O4_1 -179.63(8) . . . . ? B1_1 Fe1_1 C4_1 O4_1 -0.02(7) . . . . ? P1_3 Fe1_1 C4_1 O4_1 -2.5(2) . . . . ? C3_1 Fe1_1 C4_1 C1_4 -29.21(10) . . . . ? C1_1 Fe1_1 C4_1 C1_4 163.23(10) . . . . ? C2_1 Fe1_1 C4_1 C1_4 65.93(11) . . . . ? B1_1 Fe1_1 C4_1 C1_4 -114.46(11) . . . . ? P1_3 Fe1_1 C4_1 C1_4 -116.91(15) . . . . ? C3_1 Fe1_1 C4_1 C1_5 -161.80(10) . . . . ? C1_1 Fe1_1 C4_1 C1_5 30.63(10) . . . . ? C2_1 Fe1_1 C4_1 C1_5 -66.67(10) . . . . ? B1_1 Fe1_1 C4_1 C1_5 112.94(10) . . . . ? P1_3 Fe1_1 C4_1 C1_5 110.50(15) . . . . ? O4_1 B1_1 C1_2 C6_2 102.92(16) . . . . ? Fe1_1 B1_1 C1_2 C6_2 -80.50(18) . . . . ? O4_1 B1_1 C1_2 C2_2 -81.26(17) . . . . ? Fe1_1 B1_1 C1_2 C2_2 95.31(17) . . . . ? C6_2 C1_2 C2_2 C3_2 4.0(2) . . . . ? B1_1 C1_2 C2_2 C3_2 -171.82(13) . . . . ? C6_2 C1_2 C2_2 C7_2 -175.19(13) . . . . ? B1_1 C1_2 C2_2 C7_2 9.0(2) . . . . ? C1_2 C2_2 C3_2 C4_2 -0.4(2) . . . . ? C7_2 C2_2 C3_2 C4_2 178.86(13) . . . . ? C1_2 C2_2 C3_2 C8_2 179.75(13) . . . . ? C7_2 C2_2 C3_2 C8_2 -1.0(2) . . . . ? C2_2 C3_2 C4_2 C5_2 -2.8(2) . . . . ? C8_2 C3_2 C4_2 C5_2 177.06(14) . . . . ? C3_2 C4_2 C5_2 C6_2 2.2(2) . . . . ? C3_2 C4_2 C5_2 C9_2 -177.74(14) . . . . ? C4_2 C5_2 C6_2 C1_2 1.5(2) . . . . ? C9_2 C5_2 C6_2 C1_2 -178.50(13) . . . . ? C4_2 C5_2 C6_2 C10_2 -177.88(13) . . . . ? C9_2 C5_2 C6_2 C10_2 2.1(2) . . . . ? C2_2 C1_2 C6_2 C5_2 -4.6(2) . . . . ? B1_1 C1_2 C6_2 C5_2 171.18(13) . . . . ? C2_2 C1_2 C6_2 C10_2 174.78(13) . . . . ? B1_1 C1_2 C6_2 C10_2 -9.4(2) . . . . ? C3_1 Fe1_1 P1_3 C3_3 15.28(10) . . . . ? C1_1 Fe1_1 P1_3 C3_3 -176.77(10) . . . . ? C2_1 Fe1_1 P1_3 C3_3 -79.78(10) . . . . ? B1_1 Fe1_1 P1_3 C3_3 100.79(10) . . . . ? C4_1 Fe1_1 P1_3 C3_3 103.02(17) . . . . ? C3_1 Fe1_1 P1_3 C1_3 -106.63(8) . . . . ? C1_1 Fe1_1 P1_3 C1_3 61.32(8) . . . . ? C2_1 Fe1_1 P1_3 C1_3 158.31(8) . . . . ? B1_1 Fe1_1 P1_3 C1_3 -21.12(8) . . . . ? C4_1 Fe1_1 P1_3 C1_3 -18.89(17) . . . . ? C3_1 Fe1_1 P1_3 C2_3 133.50(8) . . . . ? C1_1 Fe1_1 P1_3 C2_3 -58.54(8) . . . . ? C2_1 Fe1_1 P1_3 C2_3 38.45(8) . . . . ? B1_1 Fe1_1 P1_3 C2_3 -140.98(7) . . . . ? C4_1 Fe1_1 P1_3 C2_3 -138.76(16) . . . . ? O4_1 C4_1 C1_4 C2_4 -170.85(11) . . . . ? C1_5 C4_1 C1_4 C2_4 71.52(15) . . . . ? Fe1_1 C4_1 C1_4 C2_4 -62.87(15) . . . . ? O4_1 C4_1 C1_4 C6_4 15.45(16) . . . . ? C1_5 C4_1 C1_4 C6_4 -102.18(14) . . . . ? Fe1_1 C4_1 C1_4 C6_4 123.43(11) . . . . ? C6_4 C1_4 C2_4 C3_4 3.53(19) . . . . ? C4_1 C1_4 C2_4 C3_4 -170.31(12) . . . . ? C1_4 C2_4 C3_4 C4_4 -2.0(2) . . . . ? C2_4 C3_4 C4_4 C5_4 -0.9(2) . . . . ? C3_4 C4_4 C5_4 C6_4 2.1(2) . . . . ? C4_4 C5_4 C6_4 C1_4 -0.5(2) . . . . ? C2_4 C1_4 C6_4 C5_4 -2.3(2) . . . . ? C4_1 C1_4 C6_4 C5_4 171.66(12) . . . . ? O4_1 C4_1 C1_5 C2_5 170.89(11) . . . . ? C1_4 C4_1 C1_5 C2_5 -71.96(15) . . . . ? Fe1_1 C4_1 C1_5 C2_5 65.96(14) . . . . ? O4_1 C4_1 C1_5 C6_5 -10.68(16) . . . . ? C1_4 C4_1 C1_5 C6_5 106.46(13) . . . . ? Fe1_1 C4_1 C1_5 C6_5 -115.62(12) . . . . ? C6_5 C1_5 C2_5 C3_5 -0.98(19) . . . . ? C4_1 C1_5 C2_5 C3_5 177.49(12) . . . . ? C1_5 C2_5 C3_5 C4_5 0.5(2) . . . . ? C2_5 C3_5 C4_5 C5_5 0.4(2) . . . . ? C3_5 C4_5 C5_5 C6_5 -1.0(2) . . . . ? C4_5 C5_5 C6_5 C1_5 0.5(2) . . . . ? C2_5 C1_5 C6_5 C5_5 0.44(19) . . . . ? C4_1 C1_5 C6_5 C5_5 -178.03(12) . . . . ? C3_11 Fe1_11 B1_11 O4_11 -92.15(9) . . . . ? C1_11 Fe1_11 B1_11 O4_11 92.52(9) . . . . ? C2_11 Fe1_11 B1_11 O4_11 2.1(3) . . . . ? C4_11 Fe1_11 B1_11 O4_11 -0.49(8) . . . . ? P1_13 Fe1_11 B1_11 O4_11 179.36(8) . . . . ? C3_11 Fe1_11 B1_11 C1_12 90.17(14) . . . . ? C1_11 Fe1_11 B1_11 C1_12 -85.16(14) . . . . ? C2_11 Fe1_11 B1_11 C1_12 -175.56(18) . . . . ? C4_11 Fe1_11 B1_11 C1_12 -178.17(15) . . . . ? P1_13 Fe1_11 B1_11 C1_12 1.68(14) . . . . ? C1_12 B1_11 O4_11 C4_11 178.55(13) . . . . ? Fe1_11 B1_11 O4_11 C4_11 0.63(10) . . . . ? B1_11 O4_11 C4_11 C1_15 -117.35(11) . . . . ? B1_11 O4_11 C4_11 C1_14 124.23(11) . . . . ? B1_11 O4_11 C4_11 Fe1_11 -0.61(10) . . . . ? C3_11 Fe1_11 C4_11 O4_11 86.43(8) . . . . ? C1_11 Fe1_11 C4_11 O4_11 -84.53(8) . . . . ? C2_11 Fe1_11 C4_11 O4_11 -178.78(8) . . . . ? B1_11 Fe1_11 C4_11 O4_11 0.44(7) . . . . ? P1_13 Fe1_11 C4_11 O4_11 -0.02(17) . . . . ? C3_11 Fe1_11 C4_11 C1_15 -160.12(10) . . . . ? C1_11 Fe1_11 C4_11 C1_15 28.91(10) . . . . ? C2_11 Fe1_11 C4_11 C1_15 -65.34(10) . . . . ? B1_11 Fe1_11 C4_11 C1_15 113.88(11) . . . . ? P1_13 Fe1_11 C4_11 C1_15 113.43(12) . . . . ? C3_11 Fe1_11 C4_11 C1_14 -28.06(11) . . . . ? C1_11 Fe1_11 C4_11 C1_14 160.97(11) . . . . ? C2_11 Fe1_11 C4_11 C1_14 66.72(11) . . . . ? B1_11 Fe1_11 C4_11 C1_14 -114.06(12) . . . . ? P1_13 Fe1_11 C4_11 C1_14 -114.51(13) . . . . ? O4_11 B1_11 C1_12 C6_12 -88.89(17) . . . . ? Fe1_11 B1_11 C1_12 C6_12 88.33(16) . . . . ? O4_11 B1_11 C1_12 C2_12 100.52(17) . . . . ? Fe1_11 B1_11 C1_12 C2_12 -82.27(16) . . . . ? C6_12 C1_12 C2_12 C3_12 -5.9(2) . . . . ? B1_11 C1_12 C2_12 C3_12 164.66(12) . . . . ? C6_12 C1_12 C2_12 C7_12 172.61(12) . . . . ? B1_11 C1_12 C2_12 C7_12 -16.84(19) . . . . ? C1_12 C2_12 C3_12 C4_12 1.2(2) . . . . ? C7_12 C2_12 C3_12 C4_12 -177.31(13) . . . . ? C1_12 C2_12 C3_12 C8_12 -178.99(13) . . . . ? C7_12 C2_12 C3_12 C8_12 2.5(2) . . . . ? C2_12 C3_12 C4_12 C5_12 3.2(2) . . . . ? C8_12 C3_12 C4_12 C5_12 -176.58(14) . . . . ? C3_12 C4_12 C5_12 C6_12 -2.9(2) . . . . ? C3_12 C4_12 C5_12 C9_12 178.67(14) . . . . ? C4_12 C5_12 C6_12 C1_12 -1.9(2) . . . . ? C9_12 C5_12 C6_12 C1_12 176.54(13) . . . . ? C4_12 C5_12 C6_12 C10_12 179.86(13) . . . . ? C9_12 C5_12 C6_12 C10_12 -1.7(2) . . . . ? C2_12 C1_12 C6_12 C5_12 6.2(2) . . . . ? B1_11 C1_12 C6_12 C5_12 -164.39(12) . . . . ? C2_12 C1_12 C6_12 C10_12 -175.58(12) . . . . ? B1_11 C1_12 C6_12 C10_12 13.79(19) . . . . ? C3_11 Fe1_11 P1_13 C2_13 108.70(7) . . . . ? C1_11 Fe1_11 P1_13 C2_13 -79.69(7) . . . . ? C2_11 Fe1_11 P1_13 C2_13 14.04(7) . . . . ? B1_11 Fe1_11 P1_13 C2_13 -165.15(7) . . . . ? C4_11 Fe1_11 P1_13 C2_13 -164.74(13) . . . . ? C3_11 Fe1_11 P1_13 C1_13 -132.21(7) . . . . ? C1_11 Fe1_11 P1_13 C1_13 39.39(7) . . . . ? C2_11 Fe1_11 P1_13 C1_13 133.12(8) . . . . ? B1_11 Fe1_11 P1_13 C1_13 -46.06(7) . . . . ? C4_11 Fe1_11 P1_13 C1_13 -45.65(14) . . . . ? C3_11 Fe1_11 P1_13 C3_13 -12.12(7) . . . . ? C1_11 Fe1_11 P1_13 C3_13 159.49(7) . . . . ? C2_11 Fe1_11 P1_13 C3_13 -106.78(7) . . . . ? B1_11 Fe1_11 P1_13 C3_13 74.03(7) . . . . ? C4_11 Fe1_11 P1_13 C3_13 74.44(13) . . . . ? O4_11 C4_11 C1_14 C2_14 -156.15(12) . . . . ? C1_15 C4_11 C1_14 C2_14 85.77(15) . . . . ? Fe1_11 C4_11 C1_14 C2_14 -47.76(16) . . . . ? O4_11 C4_11 C1_14 C6_14 29.83(16) . . . . ? C1_15 C4_11 C1_14 C6_14 -88.25(15) . . . . ? Fe1_11 C4_11 C1_14 C6_14 138.22(11) . . . . ? C6_14 C1_14 C2_14 C3_14 3.1(2) . . . . ? C4_11 C1_14 C2_14 C3_14 -170.96(13) . . . . ? C1_14 C2_14 C3_14 C4_14 -0.5(2) . . . . ? C2_14 C3_14 C4_14 C5_14 -2.5(2) . . . . ? C3_14 C4_14 C5_14 C6_14 2.8(2) . . . . ? C4_14 C5_14 C6_14 C1_14 -0.1(2) . . . . ? C2_14 C1_14 C6_14 C5_14 -2.8(2) . . . . ? C4_11 C1_14 C6_14 C5_14 171.46(13) . . . . ? O4_11 C4_11 C1_15 C6_15 -0.29(16) . . . . ? C1_14 C4_11 C1_15 C6_15 116.94(14) . . . . ? Fe1_11 C4_11 C1_15 C6_15 -105.68(13) . . . . ? O4_11 C4_11 C1_15 C2_15 179.33(11) . . . . ? C1_14 C4_11 C1_15 C2_15 -63.44(16) . . . . ? Fe1_11 C4_11 C1_15 C2_15 73.95(14) . . . . ? C6_15 C1_15 C2_15 C3_15 0.7(2) . . . . ? C4_11 C1_15 C2_15 C3_15 -178.98(12) . . . . ? C1_15 C2_15 C3_15 C4_15 0.2(2) . . . . ? C2_15 C3_15 C4_15 C5_15 -0.6(2) . . . . ? C3_15 C4_15 C5_15 C6_15 0.2(2) . . . . ? C2_15 C1_15 C6_15 C5_15 -1.1(2) . . . . ? C4_11 C1_15 C6_15 C5_15 178.58(13) . . . . ? C4_15 C5_15 C6_15 C1_15 0.6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.875 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.603 _refine_diff_density_min -0.323 _refine_diff_density_rms 0.058