data_ArP3BFeBr _audit_creation_date 2017-10-19 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _shelxl_version_number 2013-2 _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C96 H126 B Br Fe O6 P3' _chemical_formula_sum 'C96 H126 B Br Fe O6 P3' _chemical_formula_weight 1615.44 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.3439(11) _cell_length_b 13.9184(11) _cell_length_c 25.1806(19) _cell_angle_alpha 93.843(5) _cell_angle_beta 90.086(5) _cell_angle_gamma 109.902(5) _cell_volume 4386.0(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9312 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 79.6 _cell_measurement_theta_min 3.39 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 2.828 _exptl_absorpt_correction_T_max 0.7543 _exptl_absorpt_correction_T_min 0.5540 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1736 before and 0.1182 after correction. The Ratio of minimum to maximum transmission is 0.7345. The \l/2 correction factor is Not present. ; _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1722 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1587 _diffrn_reflns_av_unetI/netI 0.0976 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.937 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 95174 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.937 _diffrn_reflns_theta_full 67.000 _diffrn_reflns_theta_max 86.680 _diffrn_reflns_theta_min 3.386 _diffrn_ambient_temperature 99.99 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.937 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 13592 _reflns_number_total 18705 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution ? _refine_diff_density_max 1.696 _refine_diff_density_min -1.968 _refine_diff_density_rms 0.162 _refine_ls_extinction_coef 0.00039(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1004 _refine_ls_number_reflns 18705 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1526 _refine_ls_R_factor_gt 0.1122 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+45.2958P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2578 _refine_ls_wR_factor_ref 0.2874 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C49(H49), C77(H77), C58(H58), C90(H90), C17(H17), C81(H81), C45(H45), C94(H94), C13(H13), C62(H62), C26(H26), C30(H30) 2.b Aromatic/amide H refined with riding coordinates: C85(H85), C8(H8), C76(H76), C57(H57), C72(H72), C53(H53), C5(H5), C21(H21), C25(H25), C40(H40), C4(H4), C12(H12), C67(H67), C70(H70), C3(H3), C44(H44), C89(H89), C69(H69), C68(H68), C34(H34), C37(H37), C2(H2), C36(H36), C35(H35) 2.c Idealised Me refined as rotating group: C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C83(H83A,H83B,H83C), C19(H19A,H19B, H19C), C18(H18A,H18B,H18C), C78(H78A,H78B,H78C), C93(H93A,H93B,H93C), C80(H80A, H80B,H80C), C96(H96A,H96B,H96C), C46(H46A,H46B,H46C), C79(H79A,H79B,H79C), C60(H60A,H60B,H60C), C82(H82A,H82B,H82C), C48(H48A,H48B,H48C), C95(H95A,H95B, H95C), C15(H15A,H15B,H15C), C91(H91A,H91B,H91C), C47(H47A,H47B,H47C), C59(H59A, H59B,H59C), C61(H61A,H61B,H61C), C92(H92A,H92B,H92C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C63(H63A,H63B, H63C), C32(H32A,H32B,H32C), C27(H27A,H27B,H27C), C64(H64A,H64B,H64C), C28(H28A, H28B,H28C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.88105(5) 0.44986(5) 0.21800(3) 0.02083(19) Uani 1 1 d . . . . . Fe1 Fe 0.72975(8) 0.48803(7) 0.25258(4) 0.0146(2) Uani 1 1 d . . . . . P3 P 0.56598(12) 0.40784(11) 0.19958(6) 0.0141(3) Uani 1 1 d . . . . . P1 P 0.77745(12) 0.66532(11) 0.24542(6) 0.0140(3) Uani 1 1 d . . . . . P2 P 0.75142(12) 0.44646(12) 0.34089(6) 0.0144(3) Uani 1 1 d . . . . . O4 O 0.5655(4) -0.0041(3) 0.36729(18) 0.0230(10) Uani 1 1 d . . . . . O6 O 0.3050(4) 0.6196(3) 0.09300(18) 0.0206(10) Uani 1 1 d . . . . . O5 O 0.5491(4) 0.0550(3) 0.04525(17) 0.0208(10) Uani 1 1 d . . . . . O1 O 1.0106(4) 0.8330(4) 0.04980(18) 0.0247(10) Uani 1 1 d . . . . . O3 O 1.1972(4) 0.5220(4) 0.42013(18) 0.0222(10) Uani 1 1 d . . . . . O2 O 1.1256(4) 1.0094(4) 0.3567(2) 0.0277(11) Uani 1 1 d . . . . . C85 C 0.5327(5) 0.5477(4) 0.1323(2) 0.0145(12) Uani 1 1 d . . . . . H85 H 0.6067 0.5657 0.1256 0.017 Uiso 1 1 calc R . . . . C8 C 0.8865(5) 0.8224(5) 0.1793(2) 0.0171(12) Uani 1 1 d . . . . . H8 H 0.8817 0.8678 0.2083 0.021 Uiso 1 1 calc R . . . . C76 C 0.4603(5) 0.2325(5) 0.1308(2) 0.0162(12) Uani 1 1 d . . . . . H76 H 0.3965 0.2442 0.1407 0.019 Uiso 1 1 calc R . . . . C7 C 0.8399(5) 0.7156(5) 0.1839(2) 0.0158(12) Uani 1 1 d . . . . . C84 C 0.4859(5) 0.4718(4) 0.1667(2) 0.0144(12) Uani 1 1 d . . . . . C55 C 0.6031(5) 0.1000(5) 0.3604(3) 0.0167(12) Uani 1 1 d . . . . . C54 C 0.6347(5) 0.1355(5) 0.3100(2) 0.0176(12) Uani 1 1 d . . . . . C20 C 0.8758(5) 0.7565(5) 0.2914(2) 0.0164(12) Uani 1 1 d . . . . . C71 C 0.5580(5) 0.3017(5) 0.1504(2) 0.0163(12) Uani 1 1 d . . . . . C57 C 0.6537(5) 0.2715(5) 0.3992(3) 0.0200(13) Uani 1 1 d . . . . . H57 H 0.6605 0.3179 0.4295 0.024 Uiso 1 1 calc R . . . . C72 C 0.6523(5) 0.2906(5) 0.1318(2) 0.0161(12) Uani 1 1 d . . . . . H72 H 0.7189 0.3387 0.1443 0.019 Uiso 1 1 calc R . . . . C56 C 0.6104(5) 0.1676(5) 0.4055(3) 0.0200(13) Uani 1 1 d . . . . . C53 C 0.6766(5) 0.2414(5) 0.3064(2) 0.0182(13) Uani 1 1 d . . . . . H53 H 0.6983 0.2669 0.2726 0.022 Uiso 1 1 calc R . . . . C5 C 0.6403(5) 0.7792(5) 0.2275(3) 0.0184(13) Uani 1 1 d . . . . . H5 H 0.6985 0.8295 0.2125 0.022 Uiso 1 1 calc R . . . . C6 C 0.6563(5) 0.6980(5) 0.2498(2) 0.0148(12) Uani 1 1 d . . . . . C87 C 0.3642(5) 0.5691(5) 0.1177(2) 0.0163(12) Uani 1 1 d . . . . . C21 C 0.9821(5) 0.7634(5) 0.2846(2) 0.0180(13) Uani 1 1 d . . . . . H21 H 0.9970 0.7109 0.2634 0.022 Uiso 1 1 calc R . . . . C22 C 1.0655(5) 0.8438(5) 0.3075(2) 0.0172(12) Uani 1 1 d . . . . . C9 C 0.9388(5) 0.8634(5) 0.1344(3) 0.0169(12) Uani 1 1 d . . . . . C25 C 0.8539(5) 0.8284(5) 0.3262(3) 0.0193(13) Uani 1 1 d . . . . . H25 H 0.7820 0.8217 0.3334 0.023 Uiso 1 1 calc R . . . . C86 C 0.4731(5) 0.5980(5) 0.1072(2) 0.0179(13) Uani 1 1 d . . . . . C41 C 1.0441(5) 0.4179(5) 0.3672(3) 0.0181(13) Uani 1 1 d . . . . . C52 C 0.6879(5) 0.3114(5) 0.3502(2) 0.0165(12) Uani 1 1 d . . . . . C74 C 0.5510(5) 0.1367(4) 0.0806(2) 0.0150(12) Uani 1 1 d . . . . . C75 C 0.4536(5) 0.1471(5) 0.0973(3) 0.0197(13) Uani 1 1 d . . . . . C33 C 0.6400(5) 0.5703(5) 0.3643(2) 0.0168(12) Uani 1 1 d . . . . . C42 C 1.0965(5) 0.5088(5) 0.3991(2) 0.0179(13) Uani 1 1 d . . . . . C40 C 0.9387(5) 0.3996(5) 0.3506(2) 0.0175(12) Uani 1 1 d . . . . . H40 H 0.9007 0.3377 0.3304 0.021 Uiso 1 1 calc R . . . . C39 C 0.8887(5) 0.4710(5) 0.3634(2) 0.0155(12) Uani 1 1 d . . . . . C66 C 0.4847(5) 0.3530(4) 0.2557(2) 0.0141(12) Uani 1 1 d . . . . . C73 C 0.6500(5) 0.2098(5) 0.0953(2) 0.0160(12) Uani 1 1 d . . . . . C1 C 0.5724(5) 0.6218(5) 0.2736(2) 0.0137(11) Uani 1 1 d . . . . . C10 C 0.9498(5) 0.7937(5) 0.0933(2) 0.0154(12) Uani 1 1 d . . . . . C50 C 1.0484(6) 0.7535(5) 0.4530(3) 0.0226(14) Uani 1 1 d . . . . . H50A H 1.0471 0.7765 0.4171 0.034 Uiso 1 1 calc GR . . . . H50B H 1.0888 0.8119 0.4774 0.034 Uiso 1 1 calc GR . . . . H50C H 0.9753 0.7245 0.4653 0.034 Uiso 1 1 calc GR . . . . C4 C 0.5393(5) 0.7886(5) 0.2266(3) 0.0208(13) Uani 1 1 d . . . . . H4 H 0.5280 0.8444 0.2110 0.025 Uiso 1 1 calc R . . . . C49 C 1.1014(5) 0.6722(5) 0.4517(3) 0.0193(13) Uani 1 1 d . . . . . H49 H 1.1771 0.7046 0.4413 0.023 Uiso 1 1 calc R . . . . C12 C 0.8509(5) 0.6505(5) 0.1416(2) 0.0174(12) Uani 1 1 d . . . . . H12 H 0.8198 0.5786 0.1437 0.021 Uiso 1 1 calc R . . . . C67 C 0.4095(5) 0.2540(5) 0.2559(3) 0.0193(13) Uani 1 1 d . . . . . H67 H 0.3969 0.2090 0.2246 0.023 Uiso 1 1 calc R . . . . C70 C 0.4476(5) 0.3853(5) 0.3473(3) 0.0201(13) Uani 1 1 d . . . . . H70 H 0.4603 0.4285 0.3792 0.024 Uiso 1 1 calc R . . . . C3 C 0.4545(5) 0.7130(5) 0.2497(3) 0.0212(13) Uani 1 1 d . . . . . H3 H 0.3851 0.7175 0.2491 0.025 Uiso 1 1 calc R . . . . C77 C 0.7493(5) 0.2003(5) 0.0693(3) 0.0182(13) Uani 1 1 d . . . . . H77 H 0.7453 0.1274 0.0701 0.022 Uiso 1 1 calc R . . . . C38 C 0.6997(5) 0.5199(5) 0.3890(3) 0.0195(13) Uani 1 1 d . . . . . C58 C 0.6238(6) 0.0618(5) 0.2617(2) 0.0209(13) Uani 1 1 d . . . . . H58 H 0.6082 -0.0085 0.2741 0.025 Uiso 1 1 calc R . . . . C90 C 0.5226(5) 0.6822(5) 0.0696(3) 0.0215(14) Uani 1 1 d . . . . . H90 H 0.4897 0.7360 0.0775 0.026 Uiso 1 1 calc R . . . . C17 C 0.9229(5) 0.6134(5) 0.0530(3) 0.0221(14) Uani 1 1 d . . . . . H17 H 0.9607 0.6536 0.0231 0.026 Uiso 1 1 calc R . . . . C81 C 0.3477(5) 0.0671(5) 0.0794(3) 0.0204(13) Uani 1 1 d . . . . . H81 H 0.3613 0.0218 0.0498 0.025 Uiso 1 1 calc R . . . . C44 C 0.9452(5) 0.5627(5) 0.3931(2) 0.0177(13) Uani 1 1 d . . . . . H44 H 0.9127 0.6132 0.4000 0.021 Uiso 1 1 calc R . . . . C23 C 1.0423(5) 0.9197(5) 0.3397(3) 0.0222(14) Uani 1 1 d . . . . . C88 C 0.3147(5) 0.4930(5) 0.1514(3) 0.0181(13) Uani 1 1 d . . . . . C11 C 0.9065(5) 0.6882(5) 0.0960(2) 0.0178(12) Uani 1 1 d . . . . . C45 C 1.0971(5) 0.3378(5) 0.3564(3) 0.0199(13) Uani 1 1 d . . . . . H45 H 1.1743 0.3751 0.3503 0.024 Uiso 1 1 calc R . . . . C89 C 0.3764(5) 0.4446(5) 0.1754(2) 0.0176(12) Uani 1 1 d . . . . . H89 H 0.3436 0.3918 0.1983 0.021 Uiso 1 1 calc R . . . . C69 C 0.3712(6) 0.2880(6) 0.3468(3) 0.0254(15) Uani 1 1 d . . . . . H69 H 0.3313 0.2670 0.3778 0.030 Uiso 1 1 calc R . . . . C43 C 1.0485(5) 0.5808(5) 0.4126(2) 0.0181(13) Uani 1 1 d . . . . . C68 C 0.3530(6) 0.2215(5) 0.3016(3) 0.0251(15) Uani 1 1 d . . . . . H68 H 0.3024 0.1542 0.3017 0.030 Uiso 1 1 calc R . . . . C34 C 0.6065(6) 0.6398(6) 0.3966(3) 0.0253(15) Uani 1 1 d . . . . . H34 H 0.5688 0.6782 0.3810 0.030 Uiso 1 1 calc R . . . . C94 C 0.1962(5) 0.4619(6) 0.1641(3) 0.0263(15) Uani 1 1 d . . . . . H94 H 0.1636 0.5009 0.1418 0.032 Uiso 1 1 calc R . . . . C37 C 0.7203(5) 0.5324(5) 0.4443(3) 0.0212(13) Uani 1 1 d . . . . . H37 H 0.7589 0.4953 0.4602 0.025 Uiso 1 1 calc R . . . . C24 C 0.9369(5) 0.9103(5) 0.3509(3) 0.0211(13) Uani 1 1 d . . . . . C65 C 0.5069(5) 0.4222(5) 0.3021(2) 0.0147(12) Uani 1 1 d . . . . . C51 C 1.1015(6) 0.6367(5) 0.5081(3) 0.0226(14) Uani 1 1 d . . . . . H51A H 1.1371 0.6959 0.5329 0.034 Uiso 1 1 calc GR . . . . H51B H 1.1396 0.5877 0.5085 0.034 Uiso 1 1 calc GR . . . . H51C H 1.0279 0.6037 0.5189 0.034 Uiso 1 1 calc GR . . . . C83 C 0.2978(6) 0.0005(5) 0.1247(3) 0.0257(15) Uani 1 1 d . . . . . H83A H 0.3470 -0.0322 0.1371 0.038 Uiso 1 1 calc GR . . . . H83B H 0.2309 -0.0522 0.1120 0.038 Uiso 1 1 calc GR . . . . H83C H 0.2833 0.0433 0.1541 0.038 Uiso 1 1 calc GR . . . . C19 C 0.8162(6) 0.5375(6) 0.0310(3) 0.0318(17) Uani 1 1 d . . . . . H19A H 0.7800 0.4936 0.0589 0.048 Uiso 1 1 calc GR . . . . H19B H 0.8289 0.4950 0.0009 0.048 Uiso 1 1 calc GR . . . . H19C H 0.7714 0.5752 0.0190 0.048 Uiso 1 1 calc GR . . . . C13 C 0.9814(6) 0.9786(5) 0.1294(3) 0.0239(14) Uani 1 1 d . . . . . H13 H 1.0350 0.9939 0.1006 0.029 Uiso 1 1 calc R . . . . C18 C 0.9940(6) 0.5586(6) 0.0749(3) 0.0283(15) Uani 1 1 d . . . . . H18A H 1.0643 0.6088 0.0848 0.042 Uiso 1 1 calc GR . . . . H18B H 1.0018 0.5083 0.0476 0.042 Uiso 1 1 calc GR . . . . H18C H 0.9615 0.5235 0.1063 0.042 Uiso 1 1 calc GR . . . . C2 C 0.4715(5) 0.6328(5) 0.2729(3) 0.0216(14) Uani 1 1 d . . . . . H2 H 0.4136 0.5837 0.2888 0.026 Uiso 1 1 calc R . . . . C78 C 0.8534(5) 0.2676(6) 0.0979(3) 0.0261(15) Uani 1 1 d . . . . . H78A H 0.8605 0.3399 0.0967 0.039 Uiso 1 1 calc GR . . . . H78B H 0.9138 0.2556 0.0802 0.039 Uiso 1 1 calc GR . . . . H78C H 0.8524 0.2506 0.1351 0.039 Uiso 1 1 calc GR . . . . C93 C 0.2930(6) 0.7034(5) 0.1251(3) 0.0250(15) Uani 1 1 d . . . . . H93A H 0.2573 0.7396 0.1041 0.038 Uiso 1 1 calc GR . . . . H93B H 0.3633 0.7506 0.1373 0.038 Uiso 1 1 calc GR . . . . H93C H 0.2500 0.6774 0.1560 0.038 Uiso 1 1 calc GR . . . . C80 C 0.5460(6) -0.0357(5) 0.0695(3) 0.0237(14) Uani 1 1 d . . . . . H80A H 0.5450 -0.0890 0.0419 0.036 Uiso 1 1 calc GR . . . . H80B H 0.4816 -0.0596 0.0906 0.036 Uiso 1 1 calc GR . . . . H80C H 0.6091 -0.0207 0.0928 0.036 Uiso 1 1 calc GR . . . . C62 C 0.5761(6) 0.1257(6) 0.4589(3) 0.0267(15) Uani 1 1 d . . . . . H62 H 0.5099 0.0644 0.4528 0.032 Uiso 1 1 calc R . . . . C96 C 0.1376(6) 0.3480(6) 0.1507(3) 0.0355(18) Uani 1 1 d . . . . . H96A H 0.1451 0.3313 0.1128 0.053 Uiso 1 1 calc GR . . . . H96B H 0.0619 0.3315 0.1585 0.053 Uiso 1 1 calc GR . . . . H96C H 0.1681 0.3080 0.1722 0.053 Uiso 1 1 calc GR . . . . C26 C 1.1803(5) 0.8514(6) 0.2966(3) 0.0263(15) Uani 1 1 d . . . . . H26 H 1.2288 0.9153 0.3161 0.032 Uiso 1 1 calc R . . . . C46 C 1.0519(6) 0.2656(6) 0.3069(3) 0.0315(16) Uani 1 1 d . . . . . H46A H 0.9771 0.2251 0.3124 0.047 Uiso 1 1 calc GR . . . . H46B H 1.0930 0.2195 0.3008 0.047 Uiso 1 1 calc GR . . . . H46C H 1.0567 0.3058 0.2760 0.047 Uiso 1 1 calc GR . . . . C36 C 0.6840(6) 0.5989(6) 0.4753(3) 0.0283(16) Uani 1 1 d . . . . . H36 H 0.6974 0.6075 0.5127 0.034 Uiso 1 1 calc R . . . . C30 C 0.9114(6) 0.9881(6) 0.3892(3) 0.0262(15) Uani 1 1 d . . . . . H30 H 0.9789 1.0468 0.3977 0.031 Uiso 1 1 calc R . . . . C79 C 0.7517(6) 0.2255(6) 0.0105(3) 0.0275(15) Uani 1 1 d . . . . . H79A H 0.6860 0.1808 -0.0080 0.041 Uiso 1 1 calc GR . . . . H79B H 0.8133 0.2144 -0.0064 0.041 Uiso 1 1 calc GR . . . . H79C H 0.7572 0.2972 0.0086 0.041 Uiso 1 1 calc GR . . . . C60 C 0.5302(7) 0.0603(6) 0.2253(3) 0.0306(17) Uani 1 1 d . . . . . H60A H 0.4644 0.0417 0.2455 0.046 Uiso 1 1 calc GR . . . . H60B H 0.5220 0.0098 0.1951 0.046 Uiso 1 1 calc GR . . . . H60C H 0.5446 0.1283 0.2122 0.046 Uiso 1 1 calc GR . . . . C82 C 0.2694(6) 0.1151(6) 0.0585(3) 0.0334(18) Uani 1 1 d . . . . . H82A H 0.2501 0.1550 0.0877 0.050 Uiso 1 1 calc GR . . . . H82B H 0.2052 0.0609 0.0439 0.050 Uiso 1 1 calc GR . . . . H82C H 0.3029 0.1602 0.0305 0.050 Uiso 1 1 calc GR . . . . C48 C 1.2833(5) 0.5736(6) 0.3875(3) 0.0286(16) Uani 1 1 d . . . . . H48A H 1.2667 0.5462 0.3505 0.043 Uiso 1 1 calc GR . . . . H48B H 1.3484 0.5631 0.3997 0.043 Uiso 1 1 calc GR . . . . H48C H 1.2942 0.6471 0.3901 0.043 Uiso 1 1 calc GR . . . . C95 C 0.1831(6) 0.4918(7) 0.2231(3) 0.0315(17) Uani 1 1 d . . . . . H95A H 0.2160 0.4557 0.2458 0.047 Uiso 1 1 calc GR . . . . H95B H 0.1071 0.4730 0.2307 0.047 Uiso 1 1 calc GR . . . . H95C H 0.2180 0.5659 0.2303 0.047 Uiso 1 1 calc GR . . . . C15 C 0.8906(7) 1.0146(6) 0.1141(3) 0.0350(18) Uani 1 1 d . . . . . H15A H 0.8570 0.9783 0.0805 0.052 Uiso 1 1 calc GR . . . . H15B H 0.9184 1.0884 0.1099 0.052 Uiso 1 1 calc GR . . . . H15C H 0.8377 1.0004 0.1421 0.052 Uiso 1 1 calc GR . . . . C91 C 0.4939(6) 0.6427(6) 0.0113(3) 0.0341(18) Uani 1 1 d . . . . . H91A H 0.5296 0.5937 0.0008 0.051 Uiso 1 1 calc GR . . . . H91B H 0.5172 0.7004 -0.0114 0.051 Uiso 1 1 calc GR . . . . H91C H 0.4165 0.6089 0.0071 0.051 Uiso 1 1 calc GR . . . . C47 C 1.0907(6) 0.2764(6) 0.4055(3) 0.0310(17) Uani 1 1 d . . . . . H47A H 1.1232 0.3234 0.4364 0.046 Uiso 1 1 calc GR . . . . H47B H 1.1291 0.2281 0.3989 0.046 Uiso 1 1 calc GR . . . . H47C H 1.0159 0.2385 0.4124 0.046 Uiso 1 1 calc GR . . . . C59 C 0.7251(7) 0.0877(6) 0.2290(3) 0.0344(18) Uani 1 1 d . . . . . H59A H 0.7400 0.1551 0.2150 0.052 Uiso 1 1 calc GR . . . . H59B H 0.7149 0.0358 0.1992 0.052 Uiso 1 1 calc GR . . . . H59C H 0.7853 0.0888 0.2516 0.052 Uiso 1 1 calc GR . . . . C61 C 0.4563(6) -0.0559(6) 0.3536(3) 0.0329(18) Uani 1 1 d . . . . . H61A H 0.4462 -0.0603 0.3149 0.049 Uiso 1 1 calc GR . . . . H61B H 0.4134 -0.0180 0.3704 0.049 Uiso 1 1 calc GR . . . . H61C H 0.4339 -0.1250 0.3661 0.049 Uiso 1 1 calc GR . . . . C92 C 0.6425(6) 0.7346(6) 0.0776(3) 0.0290(16) Uani 1 1 d . . . . . H92A H 0.6590 0.7589 0.1151 0.043 Uiso 1 1 calc GR . . . . H92B H 0.6670 0.7929 0.0553 0.043 Uiso 1 1 calc GR . . . . H92C H 0.6787 0.6858 0.0675 0.043 Uiso 1 1 calc GR . . . . C35 C 0.6282(7) 0.6529(6) 0.4516(3) 0.0321(17) Uani 1 1 d . . . . . H35 H 0.6043 0.6994 0.4729 0.039 Uiso 1 1 calc R . . . . C31 C 0.8306(6) 1.0296(6) 0.3645(3) 0.0302(16) Uani 1 1 d . . . . . H31A H 0.8571 1.0581 0.3307 0.045 Uiso 1 1 calc GR . . . . H31B H 0.8209 1.0834 0.3889 0.045 Uiso 1 1 calc GR . . . . H31C H 0.7622 0.9739 0.3583 0.045 Uiso 1 1 calc GR . . . . C29 C 1.1702(7) 1.0076(6) 0.4075(3) 0.0367(19) Uani 1 1 d . . . . . H29A H 1.2008 0.9527 0.4069 0.055 Uiso 1 1 calc GR . . . . H29B H 1.1144 0.9953 0.4341 0.055 Uiso 1 1 calc GR . . . . H29C H 1.2263 1.0735 0.4168 0.055 Uiso 1 1 calc GR . . . . C16 C 0.9495(7) 0.8423(7) 0.0054(3) 0.0354(19) Uani 1 1 d . . . . . H16A H 0.9966 0.8656 -0.0245 0.053 Uiso 1 1 calc GR . . . . H16B H 0.9142 0.8920 0.0150 0.053 Uiso 1 1 calc GR . . . . H16C H 0.8956 0.7756 -0.0050 0.053 Uiso 1 1 calc GR . . . . C14 C 1.0353(7) 1.0386(6) 0.1816(4) 0.0385(19) Uani 1 1 d . . . . . H14A H 0.9813 1.0328 0.2086 0.058 Uiso 1 1 calc GR . . . . H14B H 1.0708 1.1108 0.1751 0.058 Uiso 1 1 calc GR . . . . H14C H 1.0882 1.0101 0.1941 0.058 Uiso 1 1 calc GR . . . . C63 C 0.6624(7) 0.0900(7) 0.4837(3) 0.038(2) Uani 1 1 d . . . . . H63A H 0.6709 0.0335 0.4610 0.057 Uiso 1 1 calc GR . . . . H63B H 0.6406 0.0667 0.5192 0.057 Uiso 1 1 calc GR . . . . H63C H 0.7302 0.1472 0.4868 0.057 Uiso 1 1 calc GR . . . . C32 C 0.8686(8) 0.9407(7) 0.4408(3) 0.044(2) Uani 1 1 d . . . . . H32A H 0.8038 0.8814 0.4331 0.065 Uiso 1 1 calc GR . . . . H32B H 0.8520 0.9915 0.4647 0.065 Uiso 1 1 calc GR . . . . H32C H 0.9225 0.9188 0.4579 0.065 Uiso 1 1 calc GR . . . . B1 B 0.5956(5) 0.5355(5) 0.3042(3) 0.0158(13) Uani 1 1 d . . . . . C27 C 1.2033(7) 0.7613(8) 0.3170(4) 0.045(2) Uani 1 1 d . . . . . H27A H 1.1890 0.7582 0.3551 0.068 Uiso 1 1 calc GR . . . . H27B H 1.2783 0.7693 0.3113 0.068 Uiso 1 1 calc GR . . . . H27C H 1.1576 0.6979 0.2978 0.068 Uiso 1 1 calc GR . . . . C64 C 0.5511(13) 0.2000(10) 0.4986(4) 0.078(4) Uani 1 1 d . . . . . H64A H 0.6155 0.2599 0.5063 0.118 Uiso 1 1 calc GR . . . . H64B H 0.5266 0.1665 0.5315 0.118 Uiso 1 1 calc GR . . . . H64C H 0.4951 0.2218 0.4837 0.118 Uiso 1 1 calc GR . . . . C28 C 1.2042(7) 0.8574(11) 0.2377(4) 0.071(4) Uani 1 1 d . . . . . H28A H 1.1567 0.7957 0.2178 0.107 Uiso 1 1 calc GR . . . . H28B H 1.2785 0.8624 0.2324 0.107 Uiso 1 1 calc GR . . . . H28C H 1.1927 0.9180 0.2250 0.107 Uiso 1 1 calc GR . . . . 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 Br1 0.0182(3) 0.0259(4) 0.0194(3) 0.0021(3) -0.0031(2) 0.0089(3) Fe1 0.0141(5) 0.0137(5) 0.0151(5) 0.0025(4) -0.0041(4) 0.0033(4) P3 0.0158(7) 0.0104(7) 0.0150(7) 0.0021(5) -0.0036(6) 0.0027(6) P1 0.0147(7) 0.0102(7) 0.0155(7) 0.0026(5) -0.0026(6) 0.0019(6) P2 0.0149(7) 0.0146(7) 0.0125(7) 0.0037(5) -0.0039(6) 0.0030(6) O4 0.024(2) 0.016(2) 0.024(2) 0.0062(18) -0.0075(19) -0.0008(19) O6 0.021(2) 0.019(2) 0.024(2) 0.0010(18) -0.0080(18) 0.0088(19) O5 0.026(2) 0.018(2) 0.013(2) -0.0024(17) -0.0062(18) 0.0018(19) O1 0.028(3) 0.028(3) 0.019(2) 0.0113(19) 0.0076(19) 0.009(2) O3 0.014(2) 0.028(3) 0.021(2) 0.0056(19) -0.0050(18) 0.0029(19) O2 0.025(3) 0.024(3) 0.031(3) 0.003(2) -0.008(2) 0.004(2) C85 0.015(3) 0.009(3) 0.019(3) 0.002(2) -0.002(2) 0.003(2) C8 0.013(3) 0.021(3) 0.017(3) 0.009(2) -0.002(2) 0.005(2) C76 0.017(3) 0.017(3) 0.013(3) 0.008(2) -0.002(2) 0.003(2) C7 0.013(3) 0.010(3) 0.021(3) 0.004(2) -0.009(2) 0.001(2) C84 0.014(3) 0.011(3) 0.017(3) 0.005(2) -0.003(2) 0.003(2) C55 0.014(3) 0.012(3) 0.023(3) 0.005(2) -0.004(2) 0.002(2) C54 0.021(3) 0.017(3) 0.016(3) 0.005(2) -0.005(2) 0.006(2) C20 0.014(3) 0.015(3) 0.019(3) 0.005(2) -0.001(2) 0.002(2) C71 0.019(3) 0.018(3) 0.015(3) 0.007(2) -0.002(2) 0.008(2) C57 0.022(3) 0.022(3) 0.018(3) 0.002(3) -0.002(3) 0.009(3) C72 0.016(3) 0.015(3) 0.017(3) 0.003(2) -0.005(2) 0.004(2) C56 0.020(3) 0.020(3) 0.019(3) -0.001(2) -0.002(2) 0.006(3) C53 0.022(3) 0.019(3) 0.013(3) 0.000(2) -0.006(2) 0.006(3) C5 0.022(3) 0.011(3) 0.021(3) 0.004(2) -0.006(3) 0.004(2) C6 0.015(3) 0.013(3) 0.014(3) 0.003(2) -0.005(2) 0.002(2) C87 0.020(3) 0.012(3) 0.018(3) 0.003(2) -0.005(2) 0.007(2) C21 0.016(3) 0.021(3) 0.017(3) 0.008(2) -0.004(2) 0.005(3) C22 0.017(3) 0.016(3) 0.018(3) 0.005(2) -0.005(2) 0.004(2) C9 0.015(3) 0.012(3) 0.024(3) 0.007(2) 0.001(2) 0.004(2) C25 0.018(3) 0.016(3) 0.024(3) 0.005(2) -0.006(3) 0.004(2) C86 0.022(3) 0.012(3) 0.018(3) 0.001(2) -0.006(2) 0.004(2) C41 0.016(3) 0.018(3) 0.020(3) 0.007(2) 0.002(2) 0.004(2) C52 0.011(3) 0.019(3) 0.016(3) 0.003(2) -0.002(2) 0.001(2) C74 0.025(3) 0.011(3) 0.007(2) 0.002(2) -0.005(2) 0.004(2) C75 0.022(3) 0.019(3) 0.018(3) 0.004(2) -0.008(2) 0.006(3) C33 0.018(3) 0.016(3) 0.014(3) 0.001(2) -0.001(2) 0.004(2) C42 0.015(3) 0.020(3) 0.014(3) 0.007(2) -0.003(2) 0.000(2) C40 0.017(3) 0.014(3) 0.017(3) 0.003(2) 0.001(2) -0.002(2) C39 0.015(3) 0.013(3) 0.018(3) 0.004(2) -0.002(2) 0.003(2) C66 0.017(3) 0.008(3) 0.019(3) 0.004(2) -0.006(2) 0.007(2) C73 0.020(3) 0.011(3) 0.017(3) 0.004(2) -0.006(2) 0.005(2) C1 0.015(3) 0.013(3) 0.011(3) -0.001(2) -0.003(2) 0.003(2) C10 0.014(3) 0.017(3) 0.016(3) 0.012(2) 0.001(2) 0.003(2) C50 0.029(4) 0.017(3) 0.019(3) 0.003(2) -0.007(3) 0.003(3) C4 0.027(3) 0.016(3) 0.021(3) 0.002(2) -0.005(3) 0.010(3) C49 0.019(3) 0.018(3) 0.019(3) 0.002(2) -0.005(2) 0.004(3) C12 0.016(3) 0.018(3) 0.017(3) 0.003(2) -0.003(2) 0.004(2) C67 0.020(3) 0.013(3) 0.022(3) 0.006(2) -0.001(3) 0.000(2) C70 0.021(3) 0.020(3) 0.018(3) 0.004(2) -0.002(3) 0.005(3) C3 0.019(3) 0.024(3) 0.021(3) -0.001(3) -0.005(3) 0.009(3) C77 0.018(3) 0.012(3) 0.024(3) -0.003(2) -0.003(3) 0.006(2) C38 0.016(3) 0.017(3) 0.024(3) -0.001(3) -0.008(3) 0.005(2) C58 0.033(4) 0.014(3) 0.015(3) 0.001(2) -0.003(3) 0.007(3) C90 0.025(3) 0.020(3) 0.019(3) 0.007(3) -0.006(3) 0.007(3) C17 0.020(3) 0.023(3) 0.022(3) 0.004(3) 0.003(3) 0.006(3) C81 0.022(3) 0.018(3) 0.015(3) 0.003(2) -0.004(2) -0.002(3) C44 0.020(3) 0.016(3) 0.016(3) 0.004(2) -0.004(2) 0.004(2) C23 0.021(3) 0.020(3) 0.023(3) 0.003(3) -0.010(3) 0.002(3) C88 0.016(3) 0.016(3) 0.019(3) 0.005(2) -0.001(2) -0.001(2) C11 0.021(3) 0.014(3) 0.017(3) 0.004(2) -0.003(2) 0.004(2) C45 0.018(3) 0.013(3) 0.026(3) 0.001(2) 0.000(3) 0.002(2) C89 0.023(3) 0.012(3) 0.018(3) 0.006(2) -0.004(2) 0.006(2) C69 0.023(3) 0.027(4) 0.020(3) 0.008(3) 0.005(3) 0.000(3) C43 0.017(3) 0.014(3) 0.017(3) 0.005(2) -0.005(2) -0.004(2) C68 0.024(3) 0.017(3) 0.026(3) 0.001(3) -0.006(3) -0.003(3) C34 0.026(3) 0.031(4) 0.024(3) -0.005(3) -0.003(3) 0.017(3) C94 0.018(3) 0.029(4) 0.032(4) 0.009(3) -0.010(3) 0.008(3) C37 0.019(3) 0.022(3) 0.021(3) 0.001(3) -0.005(3) 0.005(3) C24 0.018(3) 0.019(3) 0.024(3) 0.002(3) -0.006(3) 0.004(3) C65 0.011(3) 0.013(3) 0.017(3) 0.005(2) 0.001(2) 0.000(2) C51 0.025(3) 0.020(3) 0.020(3) 0.006(3) -0.004(3) 0.003(3) C83 0.023(3) 0.018(3) 0.029(4) 0.008(3) -0.001(3) -0.002(3) C19 0.030(4) 0.034(4) 0.028(4) -0.012(3) -0.007(3) 0.007(3) C13 0.027(4) 0.016(3) 0.029(4) 0.013(3) 0.008(3) 0.006(3) C18 0.027(4) 0.030(4) 0.028(4) 0.004(3) 0.002(3) 0.010(3) C2 0.019(3) 0.022(3) 0.022(3) 0.001(3) -0.006(3) 0.006(3) C78 0.019(3) 0.025(4) 0.033(4) -0.004(3) -0.006(3) 0.006(3) C93 0.021(3) 0.022(3) 0.032(4) 0.005(3) -0.006(3) 0.008(3) C80 0.031(4) 0.018(3) 0.019(3) 0.001(3) -0.002(3) 0.005(3) C62 0.038(4) 0.025(4) 0.019(3) 0.007(3) 0.005(3) 0.011(3) C96 0.018(3) 0.041(5) 0.042(5) 0.001(4) -0.004(3) 0.002(3) C26 0.014(3) 0.032(4) 0.029(4) 0.007(3) -0.003(3) 0.003(3) C46 0.033(4) 0.032(4) 0.030(4) 0.001(3) 0.004(3) 0.012(3) C36 0.032(4) 0.034(4) 0.020(3) -0.004(3) -0.008(3) 0.014(3) C30 0.027(4) 0.025(4) 0.029(4) -0.006(3) -0.009(3) 0.013(3) C79 0.024(3) 0.031(4) 0.027(4) 0.006(3) 0.000(3) 0.009(3) C60 0.049(5) 0.019(3) 0.024(4) 0.004(3) -0.015(3) 0.011(3) C82 0.017(3) 0.038(4) 0.036(4) 0.009(3) -0.013(3) -0.003(3) C48 0.015(3) 0.030(4) 0.035(4) 0.009(3) 0.002(3) -0.001(3) C95 0.015(3) 0.045(5) 0.035(4) -0.003(3) -0.001(3) 0.012(3) C15 0.045(5) 0.029(4) 0.037(4) 0.015(3) 0.011(4) 0.018(4) C91 0.031(4) 0.032(4) 0.028(4) 0.014(3) -0.002(3) -0.005(3) C47 0.027(4) 0.026(4) 0.043(4) 0.006(3) -0.006(3) 0.012(3) C59 0.048(5) 0.038(4) 0.021(4) -0.002(3) 0.004(3) 0.020(4) C61 0.028(4) 0.028(4) 0.030(4) 0.013(3) -0.003(3) -0.009(3) C92 0.025(4) 0.031(4) 0.028(4) 0.013(3) -0.007(3) 0.004(3) C35 0.041(4) 0.039(4) 0.021(3) -0.009(3) -0.007(3) 0.022(4) C31 0.030(4) 0.025(4) 0.038(4) -0.002(3) -0.006(3) 0.013(3) C29 0.040(4) 0.033(4) 0.030(4) 0.002(3) -0.017(4) 0.003(4) C16 0.053(5) 0.048(5) 0.012(3) 0.014(3) 0.003(3) 0.024(4) C14 0.041(5) 0.021(4) 0.045(5) 0.005(3) 0.000(4) 0.000(3) C63 0.034(4) 0.047(5) 0.026(4) 0.021(4) -0.006(3) 0.003(4) C32 0.068(6) 0.047(5) 0.024(4) -0.003(4) 0.001(4) 0.032(5) B1 0.013(3) 0.013(3) 0.020(3) 0.003(3) 0.001(3) 0.003(3) C27 0.027(4) 0.063(6) 0.053(5) 0.021(5) 0.011(4) 0.022(4) C64 0.142(13) 0.082(9) 0.037(5) 0.026(6) 0.056(7) 0.067(9) C28 0.030(5) 0.150(12) 0.053(6) 0.063(7) 0.019(4) 0.046(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 Br1 Fe1 2.4064(12) . ? Fe1 P3 2.4359(17) . ? Fe1 P1 2.3488(18) . ? Fe1 P2 2.3763(17) . ? Fe1 B1 2.455(7) . ? P3 C84 1.834(6) . ? P3 C71 1.837(7) . ? P3 C66 1.828(6) . ? P1 C7 1.826(7) . ? P1 C20 1.826(6) . ? P1 C6 1.824(6) . ? P2 C52 1.811(7) . ? P2 C39 1.827(6) . ? P2 C38 1.819(7) . ? O4 C55 1.386(7) . ? O4 C61 1.417(8) . ? O6 C87 1.393(7) . ? O6 C93 1.428(8) . ? O5 C74 1.388(7) . ? O5 C80 1.428(8) . ? O1 C10 1.393(7) . ? O1 C16 1.421(8) . ? O3 C42 1.392(7) . ? O3 C48 1.425(8) . ? O2 C23 1.400(8) . ? O2 C29 1.417(8) . ? C85 H85 0.9500 . ? C85 C84 1.390(8) . ? C85 C86 1.399(8) . ? C8 H8 0.9500 . ? C8 C7 1.416(8) . ? C8 C9 1.382(9) . ? C76 H76 0.9500 . ? C76 C71 1.397(9) . ? C76 C75 1.388(9) . ? C7 C12 1.392(9) . ? C84 C89 1.400(9) . ? C55 C54 1.406(9) . ? C55 C56 1.406(9) . ? C54 C53 1.398(9) . ? C54 C58 1.511(9) . ? C20 C21 1.401(9) . ? C20 C25 1.393(9) . ? C71 C72 1.396(9) . ? C57 H57 0.9500 . ? C57 C56 1.382(9) . ? C57 C52 1.401(9) . ? C72 H72 0.9500 . ? C72 C73 1.397(9) . ? C56 C62 1.512(9) . ? C53 H53 0.9500 . ? C53 C52 1.394(9) . ? C5 H5 0.9500 . ? C5 C6 1.374(8) . ? C5 C4 1.397(9) . ? C6 C1 1.419(8) . ? C87 C86 1.401(9) . ? C87 C88 1.387(8) . ? C21 H21 0.9500 . ? C21 C22 1.375(9) . ? C22 C23 1.407(10) . ? C22 C26 1.525(9) . ? C9 C10 1.411(9) . ? C9 C13 1.522(9) . ? C25 H25 0.9500 . ? C25 C24 1.398(9) . ? C86 C90 1.527(9) . ? C41 C42 1.411(9) . ? C41 C40 1.399(8) . ? C41 C45 1.521(9) . ? C74 C75 1.417(9) . ? C74 C73 1.397(8) . ? C75 C81 1.516(9) . ? C33 C38 1.397(8) . ? C33 C34 1.411(9) . ? C33 B1 1.606(9) . ? C42 C43 1.386(10) . ? C40 H40 0.9500 . ? C40 C39 1.395(9) . ? C39 C44 1.405(9) . ? C66 C67 1.401(8) . ? C66 C65 1.427(8) . ? C73 C77 1.520(9) . ? C1 C2 1.407(9) . ? C1 B1 1.583(9) . ? C10 C11 1.389(8) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C50 C49 1.523(9) . ? C4 H4 0.9500 . ? C4 C3 1.413(10) . ? C49 H49 1.0000 . ? C49 C43 1.518(9) . ? C49 C51 1.534(9) . ? C12 H12 0.9500 . ? C12 C11 1.402(9) . ? C67 H67 0.9500 . ? C67 C68 1.392(10) . ? C70 H70 0.9500 . ? C70 C69 1.389(9) . ? C70 C65 1.410(9) . ? C3 H3 0.9500 . ? C3 C2 1.377(9) . ? C77 H77 1.0000 . ? C77 C78 1.532(9) . ? C77 C79 1.542(9) . ? C38 C37 1.406(9) . ? C58 H58 1.0000 . ? C58 C60 1.542(9) . ? C58 C59 1.532(11) . ? C90 H90 1.0000 . ? C90 C91 1.534(10) . ? C90 C92 1.522(9) . ? C17 H17 1.0000 . ? C17 C11 1.519(9) . ? C17 C19 1.532(10) . ? C17 C18 1.527(9) . ? C81 H81 1.0000 . ? C81 C83 1.526(9) . ? C81 C82 1.528(10) . ? C44 H44 0.9500 . ? C44 C43 1.397(8) . ? C23 C24 1.398(10) . ? C88 C89 1.389(8) . ? C88 C94 1.531(9) . ? C45 H45 1.0000 . ? C45 C46 1.531(10) . ? C45 C47 1.536(10) . ? C89 H89 0.9500 . ? C69 H69 0.9500 . ? C69 C68 1.386(10) . ? C68 H68 0.9500 . ? C34 H34 0.9500 . ? C34 C35 1.402(10) . ? C94 H94 1.0000 . ? C94 C96 1.524(11) . ? C94 C95 1.542(11) . ? C37 H37 0.9500 . ? C37 C36 1.381(10) . ? C24 C30 1.525(10) . ? C65 B1 1.615(9) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C13 H13 1.0000 . ? C13 C15 1.519(10) . ? C13 C14 1.543(11) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C2 H2 0.9500 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C62 H62 1.0000 . ? C62 C63 1.547(10) . ? C62 C64 1.508(12) . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C26 H26 1.0000 . ? C26 C27 1.509(11) . ? C26 C28 1.520(12) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C36 H36 0.9500 . ? C36 C35 1.384(10) . ? C30 H30 1.0000 . ? C30 C31 1.533(9) . ? C30 C32 1.520(11) . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C35 H35 0.9500 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 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 Br1 Fe1 P3 114.13(6) . . ? Br1 Fe1 B1 168.87(17) . . ? P3 Fe1 B1 76.37(17) . . ? P1 Fe1 Br1 103.41(6) . . ? P1 Fe1 P3 106.44(6) . . ? P1 Fe1 P2 112.53(7) . . ? P1 Fe1 B1 75.86(17) . . ? P2 Fe1 Br1 95.58(5) . . ? P2 Fe1 P3 122.99(7) . . ? P2 Fe1 B1 74.81(17) . . ? C84 P3 Fe1 127.4(2) . . ? C84 P3 C71 101.8(3) . . ? C71 P3 Fe1 119.0(2) . . ? C66 P3 Fe1 95.10(19) . . ? C66 P3 C84 103.2(3) . . ? C66 P3 C71 107.4(3) . . ? C7 P1 Fe1 117.1(2) . . ? C20 P1 Fe1 120.9(2) . . ? C20 P1 C7 97.0(3) . . ? C6 P1 Fe1 107.9(2) . . ? C6 P1 C7 105.8(3) . . ? C6 P1 C20 106.8(3) . . ? C52 P2 Fe1 112.9(2) . . ? C52 P2 C39 102.7(3) . . ? C52 P2 C38 108.8(3) . . ? C39 P2 Fe1 115.7(2) . . ? C38 P2 Fe1 111.2(2) . . ? C38 P2 C39 104.9(3) . . ? C55 O4 C61 115.6(5) . . ? C87 O6 C93 113.9(5) . . ? C74 O5 C80 114.9(5) . . ? C10 O1 C16 113.9(5) . . ? C42 O3 C48 114.6(5) . . ? C23 O2 C29 114.6(5) . . ? C84 C85 H85 119.4 . . ? C84 C85 C86 121.3(6) . . ? C86 C85 H85 119.4 . . ? C7 C8 H8 118.6 . . ? C9 C8 H8 118.6 . . ? C9 C8 C7 122.7(6) . . ? C71 C76 H76 119.0 . . ? C75 C76 H76 119.0 . . ? C75 C76 C71 121.9(6) . . ? C8 C7 P1 121.0(5) . . ? C12 C7 P1 121.2(5) . . ? C12 C7 C8 117.6(6) . . ? C85 C84 P3 120.5(5) . . ? C85 C84 C89 118.8(5) . . ? C89 C84 P3 120.7(4) . . ? O4 C55 C54 120.4(6) . . ? O4 C55 C56 117.8(6) . . ? C56 C55 C54 121.8(6) . . ? C55 C54 C58 121.2(6) . . ? C53 C54 C55 117.4(6) . . ? C53 C54 C58 121.4(6) . . ? C21 C20 P1 116.3(5) . . ? C25 C20 P1 124.1(5) . . ? C25 C20 C21 118.8(6) . . ? C76 C71 P3 121.8(5) . . ? C72 C71 P3 119.0(5) . . ? C72 C71 C76 119.3(6) . . ? C56 C57 H57 118.5 . . ? C56 C57 C52 123.0(6) . . ? C52 C57 H57 118.5 . . ? C71 C72 H72 119.5 . . ? C71 C72 C73 120.9(6) . . ? C73 C72 H72 119.5 . . ? C55 C56 C62 119.9(6) . . ? C57 C56 C55 117.7(6) . . ? C57 C56 C62 122.4(6) . . ? C54 C53 H53 118.6 . . ? C52 C53 C54 122.8(6) . . ? C52 C53 H53 118.6 . . ? C6 C5 H5 119.6 . . ? C6 C5 C4 120.7(6) . . ? C4 C5 H5 119.6 . . ? C5 C6 P1 125.6(5) . . ? C5 C6 C1 121.8(6) . . ? C1 C6 P1 112.1(4) . . ? O6 C87 C86 117.9(5) . . ? C88 C87 O6 119.8(6) . . ? C88 C87 C86 122.3(5) . . ? C20 C21 H21 119.0 . . ? C22 C21 C20 122.0(6) . . ? C22 C21 H21 119.0 . . ? C21 C22 C23 118.4(6) . . ? C21 C22 C26 120.3(6) . . ? C23 C22 C26 121.3(6) . . ? C8 C9 C10 117.1(6) . . ? C8 C9 C13 121.2(6) . . ? C10 C9 C13 121.7(6) . . ? C20 C25 H25 119.8 . . ? C20 C25 C24 120.5(6) . . ? C24 C25 H25 119.8 . . ? C85 C86 C87 117.9(6) . . ? C85 C86 C90 122.4(6) . . ? C87 C86 C90 119.7(5) . . ? C42 C41 C45 120.6(6) . . ? C40 C41 C42 117.8(6) . . ? C40 C41 C45 121.3(6) . . ? C57 C52 P2 124.4(5) . . ? C53 C52 P2 118.4(5) . . ? C53 C52 C57 117.2(6) . . ? O5 C74 C75 119.5(5) . . ? O5 C74 C73 117.9(6) . . ? C73 C74 C75 122.4(6) . . ? C76 C75 C74 117.0(6) . . ? C76 C75 C81 122.3(6) . . ? C74 C75 C81 120.7(6) . . ? C38 C33 C34 117.1(6) . . ? C38 C33 B1 120.4(6) . . ? C34 C33 B1 121.7(6) . . ? O3 C42 C41 117.9(6) . . ? C43 C42 O3 119.6(6) . . ? C43 C42 C41 122.4(6) . . ? C41 C40 H40 119.5 . . ? C39 C40 C41 120.9(6) . . ? C39 C40 H40 119.5 . . ? C40 C39 P2 120.4(5) . . ? C40 C39 C44 119.4(6) . . ? C44 C39 P2 120.2(5) . . ? C67 C66 P3 126.1(5) . . ? C67 C66 C65 121.4(6) . . ? C65 C66 P3 112.5(4) . . ? C72 C73 C77 123.1(5) . . ? C74 C73 C72 118.0(6) . . ? C74 C73 C77 118.8(6) . . ? C6 C1 B1 120.7(5) . . ? C2 C1 C6 116.8(6) . . ? C2 C1 B1 122.2(6) . . ? O1 C10 C9 118.3(5) . . ? C11 C10 O1 119.1(6) . . ? C11 C10 C9 122.6(6) . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? C5 C4 H4 120.8 . . ? C5 C4 C3 118.3(6) . . ? C3 C4 H4 120.8 . . ? C50 C49 H49 108.1 . . ? C50 C49 C51 108.5(6) . . ? C43 C49 C50 113.7(5) . . ? C43 C49 H49 108.1 . . ? C43 C49 C51 110.0(5) . . ? C51 C49 H49 108.1 . . ? C7 C12 H12 119.1 . . ? C7 C12 C11 121.8(6) . . ? C11 C12 H12 119.1 . . ? C66 C67 H67 119.8 . . ? C68 C67 C66 120.3(6) . . ? C68 C67 H67 119.8 . . ? C69 C70 H70 118.8 . . ? C69 C70 C65 122.5(6) . . ? C65 C70 H70 118.8 . . ? C4 C3 H3 119.7 . . ? C2 C3 C4 120.7(6) . . ? C2 C3 H3 119.7 . . ? C73 C77 H77 107.7 . . ? C73 C77 C78 113.6(5) . . ? C73 C77 C79 110.3(5) . . ? C78 C77 H77 107.7 . . ? C78 C77 C79 109.5(6) . . ? C79 C77 H77 107.7 . . ? C33 C38 P2 111.7(5) . . ? C33 C38 C37 121.9(6) . . ? C37 C38 P2 126.2(5) . . ? C54 C58 H58 108.2 . . ? C54 C58 C60 110.4(6) . . ? C54 C58 C59 112.9(6) . . ? C60 C58 H58 108.2 . . ? C59 C58 H58 108.2 . . ? C59 C58 C60 108.7(6) . . ? C86 C90 H90 106.6 . . ? C86 C90 C91 111.4(6) . . ? C91 C90 H90 106.6 . . ? C92 C90 C86 114.2(5) . . ? C92 C90 H90 106.6 . . ? C92 C90 C91 110.9(6) . . ? C11 C17 H17 108.0 . . ? C11 C17 C19 111.3(6) . . ? C11 C17 C18 109.8(5) . . ? C19 C17 H17 108.0 . . ? C18 C17 H17 108.0 . . ? C18 C17 C19 111.7(6) . . ? C75 C81 H81 108.1 . . ? C75 C81 C83 110.8(5) . . ? C75 C81 C82 112.1(5) . . ? C83 C81 H81 108.1 . . ? C83 C81 C82 109.6(6) . . ? C82 C81 H81 108.1 . . ? C39 C44 H44 119.5 . . ? C43 C44 C39 120.9(6) . . ? C43 C44 H44 119.5 . . ? O2 C23 C22 118.9(6) . . ? C24 C23 O2 120.0(6) . . ? C24 C23 C22 120.8(6) . . ? C87 C88 C89 118.1(6) . . ? C87 C88 C94 123.0(6) . . ? C89 C88 C94 118.8(6) . . ? C10 C11 C12 118.1(6) . . ? C10 C11 C17 122.5(6) . . ? C12 C11 C17 119.3(6) . . ? C41 C45 H45 107.4 . . ? C41 C45 C46 113.7(6) . . ? C41 C45 C47 110.2(6) . . ? C46 C45 H45 107.4 . . ? C46 C45 C47 110.4(6) . . ? C47 C45 H45 107.4 . . ? C84 C89 H89 119.2 . . ? C88 C89 C84 121.6(6) . . ? C88 C89 H89 119.2 . . ? C70 C69 H69 119.8 . . ? C68 C69 C70 120.4(6) . . ? C68 C69 H69 119.8 . . ? C42 C43 C49 121.6(5) . . ? C42 C43 C44 118.2(6) . . ? C44 C43 C49 119.9(6) . . ? C67 C68 H68 120.3 . . ? C69 C68 C67 119.4(6) . . ? C69 C68 H68 120.3 . . ? C33 C34 H34 119.7 . . ? C35 C34 C33 120.6(6) . . ? C35 C34 H34 119.7 . . ? C88 C94 H94 107.9 . . ? C88 C94 C95 110.0(5) . . ? C96 C94 C88 111.9(6) . . ? C96 C94 H94 107.9 . . ? C96 C94 C95 111.0(6) . . ? C95 C94 H94 107.9 . . ? C38 C37 H37 120.1 . . ? C36 C37 C38 119.7(6) . . ? C36 C37 H37 120.1 . . ? C25 C24 C23 119.2(6) . . ? C25 C24 C30 119.8(6) . . ? C23 C24 C30 121.1(6) . . ? C66 C65 B1 123.0(5) . . ? C70 C65 C66 115.9(5) . . ? C70 C65 B1 121.1(6) . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C9 C13 H13 108.7 . . ? C9 C13 C14 112.3(6) . . ? C15 C13 C9 109.5(6) . . ? C15 C13 H13 108.7 . . ? C15 C13 C14 108.8(6) . . ? C14 C13 H13 108.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C1 C2 H2 119.2 . . ? C3 C2 C1 121.6(6) . . ? C3 C2 H2 119.2 . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78B 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? O6 C93 H93A 109.5 . . ? O6 C93 H93B 109.5 . . ? O6 C93 H93C 109.5 . . ? H93A C93 H93B 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? O5 C80 H80A 109.5 . . ? O5 C80 H80B 109.5 . . ? O5 C80 H80C 109.5 . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C56 C62 H62 107.7 . . ? C56 C62 C63 110.6(6) . . ? C63 C62 H62 107.7 . . ? C64 C62 C56 114.2(7) . . ? C64 C62 H62 107.7 . . ? C64 C62 C63 108.6(8) . . ? C94 C96 H96A 109.5 . . ? C94 C96 H96B 109.5 . . ? C94 C96 H96C 109.5 . . ? H96A C96 H96B 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C22 C26 H26 108.2 . . ? C27 C26 C22 110.7(6) . . ? C27 C26 H26 108.2 . . ? C27 C26 C28 109.6(8) . . ? C28 C26 C22 111.9(6) . . ? C28 C26 H26 108.2 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C37 C36 H36 120.2 . . ? C37 C36 C35 119.6(6) . . ? C35 C36 H36 120.2 . . ? C24 C30 H30 108.3 . . ? C24 C30 C31 111.7(6) . . ? C31 C30 H30 108.3 . . ? C32 C30 C24 110.7(6) . . ? C32 C30 H30 108.3 . . ? C32 C30 C31 109.5(7) . . ? C77 C79 H79A 109.5 . . ? C77 C79 H79B 109.5 . . ? C77 C79 H79C 109.5 . . ? H79A C79 H79B 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C58 C60 H60A 109.5 . . ? C58 C60 H60B 109.5 . . ? C58 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82B 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? O3 C48 H48A 109.5 . . ? O3 C48 H48B 109.5 . . ? O3 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C94 C95 H95A 109.5 . . ? C94 C95 H95B 109.5 . . ? C94 C95 H95C 109.5 . . ? H95A C95 H95B 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C90 C91 H91A 109.5 . . ? C90 C91 H91B 109.5 . . ? C90 C91 H91C 109.5 . . ? H91A C91 H91B 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C58 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? C58 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? O4 C61 H61A 109.5 . . ? O4 C61 H61B 109.5 . . ? O4 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C90 C92 H92A 109.5 . . ? C90 C92 H92B 109.5 . . ? C90 C92 H92C 109.5 . . ? H92A C92 H92B 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C34 C35 H35 119.6 . . ? C36 C35 C34 120.8(7) . . ? C36 C35 H35 119.6 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? O2 C29 H29A 109.5 . . ? O2 C29 H29B 109.5 . . ? O2 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O1 C16 H16A 109.5 . . ? O1 C16 H16B 109.5 . . ? O1 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C33 B1 Fe1 109.0(4) . . ? C33 B1 C65 109.5(5) . . ? C1 B1 Fe1 106.1(4) . . ? C1 B1 C33 114.5(5) . . ? C1 B1 C65 119.2(5) . . ? C65 B1 Fe1 96.6(4) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? _olex2_submission_special_instructions 'No special instructions were received' #===END # start Validation Reply Form _vrf_PLAT430_ArP3BFeBr ; PROBLEM: Short Inter D...A Contact O5 ..O5 . 2.72 Ang. RESPONSE: "This error is used to report a potentially missing hydrogen bonding interaction. It is unlikely that the short O-O interatomic distance is due to a hydrogen-bonding interaction. It is likely coincidental." ; # end Validation Reply Form data_ArP3BFeN2 _audit_creation_date 2017-07-14 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _shelxl_version_number 2013-2 _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C96 H126 B Fe N2 O6 P3, C5 H12' _chemical_formula_sum 'C101 H138 B Fe N2 O6 P3' _chemical_formula_weight 1635.70 _chemical_melting_point ? 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' 'Fe' 'Fe' 0.3463 0.8444 '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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8779(8) _cell_length_b 14.7827(9) _cell_length_c 27.0968(17) _cell_angle_alpha 86.055(3) _cell_angle_beta 81.569(3) _cell_angle_gamma 89.245(3) _cell_volume 4695.3(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9904 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.96 _cell_measurement_theta_min 2.21 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.264 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6644 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0682 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.8912. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.157 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'block' _exptl_crystal_F_000 1764 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1253 _diffrn_reflns_av_unetI/netI 0.0969 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 133486 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.169 _diffrn_reflns_theta_min 0.761 _diffrn_ambient_temperature 99.98 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 13040 _reflns_number_total 20823 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution ? _refine_diff_density_max 0.837 _refine_diff_density_min -0.559 _refine_diff_density_rms 0.076 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1059 _refine_ls_number_reflns 20823 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1263 _refine_ls_R_factor_gt 0.0695 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+3.3554P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1409 _refine_ls_wR_factor_ref 0.1623 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C94(H94), C45(H45), C90(H90), C13(H13), C30(H30), C49(H49), C58(H58), C62(H62), C81(H81), C26(H26), C17(H17), C77(H77) 2.b Secondary CH2 refined with riding coordinates: C102(H10A,H10B), C101(H10C,H10D), C103(H10H,H10I) 2.c Aromatic/amide H refined with riding coordinates: C85(H85), C12(H12), C70(H70), C89(H89), C67(H67), C53(H53), C3(H3), C40(H40), C57(H57), C44(H44), C21(H21), C25(H25), C76(H76), C8(H8), C5(H5), C35(H35), C4(H4), C38(H38), C68(H68), C69(H69), C6(H6), C36(H36), C72(H72), C37(H37) 2.d Idealised Me refined as rotating group: C93(H93A,H93B,H93C), C51(H51A,H51B,H51C), C96(H96A,H96B,H96C), C50(H50A,H50B, H50C), C47(H47A,H47B,H47C), C15(H15A,H15B,H15C), C91(H91A,H91B,H91C), C61(H61A, H61B,H61C), C16(H16A,H16B,H16C), C27(H27A,H27B,H27C), C48(H48A,H48B,H48C), C92(H92A,H92B,H92C), C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C19(H19A,H19B, H19C), C29(H29A,H29B,H29C), C78(H78A,H78B,H78C), C02P(H02A,H02B,H02C), C32(H32A,H32B,H32C), C95(H95A,H95B,H95C), C28(H28A,H28B,H28C), C31(H31A,H31B, H31C), C79(H79A,H79B,H79C), C60(H60A,H60B,H60C), C18(H18A,H18B,H18C), C83(H83A, H83B,H83C), C64(H64A,H64B,H64C), C46(H46A,H46B,H46C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C100(H10E,H10F,H10G), C104(H10J,H10K,H10L) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.45581(4) 0.67360(3) 0.24869(2) 0.01447(11) Uani 1 1 d . . . . . P3 P 0.42615(7) 0.55571(6) 0.30213(3) 0.01581(18) Uani 1 1 d . . . . . P2 P 0.55611(7) 0.61064(6) 0.18297(3) 0.01583(18) Uani 1 1 d . . . . . P1 P 0.41105(7) 0.77776(6) 0.30314(3) 0.01520(18) Uani 1 1 d . . . . . O005 O -0.05159(17) 0.50313(15) 0.41113(8) 0.0204(5) Uani 1 1 d . . . . . O006 O 0.37181(19) 0.36792(16) 0.04536(8) 0.0269(5) Uani 1 1 d . . . . . O007 O 0.7154(2) 0.87947(16) 0.01026(8) 0.0287(6) Uani 1 1 d . . . . . O008 O 0.0247(2) 1.04443(16) 0.30135(9) 0.0314(6) Uani 1 1 d . . . . . O009 O 0.4533(2) 0.81916(18) 0.51694(8) 0.0317(6) Uani 1 1 d . . . . . N1 N 0.3281(2) 0.68303(17) 0.21945(9) 0.0165(6) Uani 1 1 d . . . . . O00B O 0.4803(3) 0.16331(17) 0.26125(10) 0.0434(7) Uani 1 1 d . . . . . N2 N 0.2468(2) 0.6841(2) 0.20257(10) 0.0279(7) Uani 1 1 d . . . . . C39 C 0.6074(3) 0.6948(2) 0.13097(11) 0.0175(7) Uani 1 1 d . . . . . C84 C 0.2793(3) 0.5397(2) 0.33642(11) 0.0183(7) Uani 1 1 d . . . . . C85 C 0.1957(3) 0.6047(2) 0.33093(11) 0.0179(7) Uani 1 1 d . . . . . H85 H 0.2147 0.6580 0.3099 0.021 Uiso 1 1 calc R . . . . C65 C 0.6015(3) 0.6279(2) 0.33625(11) 0.0165(7) Uani 1 1 d . . . . . C86 C 0.0843(3) 0.5938(2) 0.35554(11) 0.0184(7) Uani 1 1 d . . . . . C12 C 0.5142(3) 0.8427(2) 0.37991(11) 0.0195(7) Uani 1 1 d . . . . . H12 H 0.5629 0.8754 0.3540 0.023 Uiso 1 1 calc R . . . . C70 C 0.6717(3) 0.6497(2) 0.37076(11) 0.0211(7) Uani 1 1 d . . . . . H70 H 0.7297 0.6938 0.3613 0.025 Uiso 1 1 calc R . . . . C1 C 0.6234(3) 0.7560(2) 0.25240(11) 0.0174(7) Uani 1 1 d . . . . . C71 C 0.4517(3) 0.4386(2) 0.28468(11) 0.0182(7) Uani 1 1 d . . . . . C89 C 0.2504(3) 0.4618(2) 0.36771(11) 0.0193(7) Uani 1 1 d . . . . . H89 H 0.3067 0.4165 0.3711 0.023 Uiso 1 1 calc R . . . . C2 C 0.5315(3) 0.8195(2) 0.26038(11) 0.0194(7) Uani 1 1 d . . . . . C87 C 0.0596(3) 0.5144(2) 0.38652(11) 0.0173(7) Uani 1 1 d . . . . . C67 C 0.5008(3) 0.5219(2) 0.39981(12) 0.0226(7) Uani 1 1 d . . . . . H67 H 0.4424 0.4783 0.4097 0.027 Uiso 1 1 calc R . . . . C20 C 0.2965(3) 0.8617(2) 0.30124(11) 0.0175(7) Uani 1 1 d . . . . . C34 C 0.6872(3) 0.5614(2) 0.20094(11) 0.0173(7) Uani 1 1 d . . . . . C53 C 0.4041(3) 0.5573(2) 0.12211(11) 0.0203(7) Uani 1 1 d . . . . . H53 H 0.3731 0.6161 0.1273 0.024 Uiso 1 1 calc R . . . . C66 C 0.5138(3) 0.5652(2) 0.35183(11) 0.0161(6) Uani 1 1 d . . . . . C7 C 0.4356(3) 0.7833(2) 0.36769(11) 0.0164(7) Uani 1 1 d . . . . . C3 C 0.5359(3) 0.9064(2) 0.23441(12) 0.0236(7) Uani 1 1 d . . . . . H3 H 0.4722 0.9461 0.2391 0.028 Uiso 1 1 calc R . . . . C40 C 0.5350(3) 0.7621(2) 0.11594(11) 0.0201(7) Uani 1 1 d . . . . . H40 H 0.4602 0.7660 0.1337 0.024 Uiso 1 1 calc R . . . . C57 C 0.5382(3) 0.4413(2) 0.13967(11) 0.0212(7) Uani 1 1 d . . . . . H57 H 0.5940 0.4179 0.1589 0.025 Uiso 1 1 calc R . . . . C44 C 0.7182(3) 0.6924(2) 0.10644(11) 0.0177(7) Uani 1 1 d . . . . . H44 H 0.7690 0.6476 0.1173 0.021 Uiso 1 1 calc R . . . . C21 C 0.2494(3) 0.8836(2) 0.25772(11) 0.0184(7) Uani 1 1 d . . . . . H21 H 0.2792 0.8557 0.2280 0.022 Uiso 1 1 calc R . . . . C33 C 0.7072(3) 0.5885(2) 0.24758(11) 0.0165(7) Uani 1 1 d . . . . . C88 C 0.1412(3) 0.4487(2) 0.39419(11) 0.0184(7) Uani 1 1 d . . . . . C22 C 0.1596(3) 0.9454(2) 0.25642(12) 0.0220(7) Uani 1 1 d . . . . . C23 C 0.1157(3) 0.9845(2) 0.30067(12) 0.0224(7) Uani 1 1 d . . . . . C56 C 0.5016(3) 0.3879(2) 0.10421(12) 0.0225(7) Uani 1 1 d . . . . . C54 C 0.3584(3) 0.5033(2) 0.08992(11) 0.0222(7) Uani 1 1 d . . . . . C25 C 0.2536(3) 0.9073(2) 0.34387(12) 0.0215(7) Uani 1 1 d . . . . . H25 H 0.2866 0.8951 0.3735 0.026 Uiso 1 1 calc R . . . . C52 C 0.4941(3) 0.5276(2) 0.14708(11) 0.0186(7) Uani 1 1 d . . . . . C76 C 0.5458(3) 0.3888(2) 0.29581(12) 0.0221(7) Uani 1 1 d . . . . . H76 H 0.6037 0.4184 0.3094 0.026 Uiso 1 1 calc R . . . . C42 C 0.6804(3) 0.8173(2) 0.05087(11) 0.0219(7) Uani 1 1 d . . . . . C8 C 0.3639(3) 0.7354(2) 0.40536(11) 0.0176(7) Uani 1 1 d . . . . . H8 H 0.3109 0.6938 0.3967 0.021 Uiso 1 1 calc R . . . . C5 C 0.7226(3) 0.8727(2) 0.19335(12) 0.0256(8) Uani 1 1 d . . . . . H5 H 0.7889 0.8913 0.1711 0.031 Uiso 1 1 calc R . . . . C35 C 0.7669(3) 0.5083(2) 0.17206(11) 0.0208(7) Uani 1 1 d . . . . . H35 H 0.7531 0.4923 0.1401 0.025 Uiso 1 1 calc R . . . . C94 C 0.1140(3) 0.3669(2) 0.43116(12) 0.0227(7) Uani 1 1 d . . . . . H94 H 0.0315 0.3710 0.4452 0.027 Uiso 1 1 calc R . . . . C4 C 0.6325(3) 0.9334(2) 0.20238(12) 0.0264(8) Uani 1 1 d . . . . . H4 H 0.6375 0.9929 0.1866 0.032 Uiso 1 1 calc R . . . . C55 C 0.4129(3) 0.4206(2) 0.07995(11) 0.0228(7) Uani 1 1 d . . . . . C43 C 0.7575(3) 0.7538(2) 0.06621(11) 0.0208(7) Uani 1 1 d . . . . . C45 C 0.4914(3) 0.8999(2) 0.05917(13) 0.0299(8) Uani 1 1 d . . . . . H45 H 0.5163 0.9153 0.0227 0.036 Uiso 1 1 calc R . . . . C93 C -0.1167(3) 0.4465(2) 0.38516(13) 0.0255(8) Uani 1 1 d . . . . . H93A H -0.1113 0.4697 0.3501 0.038 Uiso 1 1 calc GR . . . . H93B H -0.1965 0.4467 0.4008 0.038 Uiso 1 1 calc GR . . . . H93C H -0.0867 0.3845 0.3868 0.038 Uiso 1 1 calc GR . . . . C90 C -0.0053(3) 0.6657(2) 0.35122(12) 0.0238(7) Uani 1 1 d . . . . . H90 H -0.0810 0.6349 0.3573 0.029 Uiso 1 1 calc R . . . . C13 C 0.2827(3) 0.7015(2) 0.49690(12) 0.0253(8) Uani 1 1 d . . . . . H13 H 0.3241 0.6831 0.5256 0.030 Uiso 1 1 calc R . . . . C38 C 0.8066(3) 0.5574(2) 0.26457(12) 0.0234(7) Uani 1 1 d . . . . . H38 H 0.8216 0.5735 0.2963 0.028 Uiso 1 1 calc R . . . . C68 C 0.5736(3) 0.5429(3) 0.43279(12) 0.0279(8) Uani 1 1 d . . . . . H68 H 0.5659 0.5130 0.4653 0.033 Uiso 1 1 calc R . . . . C74 C 0.4705(3) 0.2556(2) 0.26861(12) 0.0285(8) Uani 1 1 d . . . . . C69 C 0.6579(3) 0.6078(3) 0.41849(12) 0.0287(8) Uani 1 1 d . . . . . H69 H 0.7062 0.6234 0.4416 0.034 Uiso 1 1 calc R . . . . C24 C 0.1648(3) 0.9694(2) 0.34429(12) 0.0237(7) Uani 1 1 d . . . . . C6 C 0.7177(3) 0.7868(2) 0.21589(11) 0.0210(7) Uani 1 1 d . . . . . H6 H 0.7788 0.7461 0.2071 0.025 Uiso 1 1 calc R . . . . C9 C 0.3685(3) 0.7471(2) 0.45527(11) 0.0208(7) Uani 1 1 d . . . . . C10 C 0.4500(3) 0.8061(2) 0.46667(11) 0.0225(7) Uani 1 1 d . . . . . C11 C 0.5231(3) 0.8556(2) 0.42990(12) 0.0232(7) Uani 1 1 d . . . . . C36 C 0.8648(3) 0.4794(2) 0.18987(12) 0.0257(8) Uani 1 1 d . . . . . H36 H 0.9184 0.4432 0.1704 0.031 Uiso 1 1 calc R . . . . C75 C 0.5581(3) 0.2968(2) 0.28775(12) 0.0280(8) Uani 1 1 d . . . . . C72 C 0.3697(3) 0.3958(2) 0.26292(12) 0.0238(8) Uani 1 1 d . . . . . H72 H 0.3075 0.4301 0.2532 0.029 Uiso 1 1 calc R . . . . C30 C 0.1253(3) 1.0227(2) 0.39029(13) 0.0274(8) Uani 1 1 d . . . . . H30 H 0.1045 1.0852 0.3781 0.033 Uiso 1 1 calc R . . . . C37 C 0.8851(3) 0.5031(3) 0.23636(13) 0.0294(8) Uani 1 1 d . . . . . H37 H 0.9521 0.4826 0.2490 0.035 Uiso 1 1 calc R . . . . C49 C 0.8809(3) 0.7506(2) 0.04202(12) 0.0256(8) Uani 1 1 d . . . . . H49 H 0.8933 0.8012 0.0154 0.031 Uiso 1 1 calc R . . . . C58 C 0.2540(3) 0.5319(3) 0.06652(13) 0.0295(8) Uani 1 1 d . . . . . H58 H 0.2646 0.5110 0.0318 0.035 Uiso 1 1 calc R . . . . C62 C 0.5608(3) 0.2983(2) 0.09242(13) 0.0296(8) Uani 1 1 d . . . . . H62 H 0.5326 0.2774 0.0621 0.036 Uiso 1 1 calc R . . . . C41 C 0.5686(3) 0.8243(2) 0.07555(12) 0.0235(7) Uani 1 1 d . . . . . C73 C 0.3768(3) 0.3035(2) 0.25506(12) 0.0283(8) Uani 1 1 d . . . . . C81 C 0.6622(3) 0.2424(3) 0.29834(15) 0.0369(9) Uani 1 1 d . . . . . H81 H 0.6354 0.1807 0.3121 0.044 Uiso 1 1 calc R . . . . C26 C 0.1161(3) 0.9713(2) 0.20736(12) 0.0267(8) Uani 1 1 d . . . . . H26 H 0.0510 1.0143 0.2146 0.032 Uiso 1 1 calc R . . . . C51 C 0.9088(3) 0.6613(3) 0.01724(14) 0.0354(9) Uani 1 1 d . . . . . H51A H 0.9002 0.6107 0.0428 0.053 Uiso 1 1 calc GR . . . . H51B H 0.9873 0.6630 0.0000 0.053 Uiso 1 1 calc GR . . . . H51C H 0.8567 0.6530 -0.0070 0.053 Uiso 1 1 calc GR . . . . C17 C 0.6112(3) 0.9212(3) 0.44252(13) 0.0336(9) Uani 1 1 d . . . . . H17 H 0.5924 0.9318 0.4789 0.040 Uiso 1 1 calc R . . . . C96 C 0.1811(3) 0.3702(3) 0.47479(14) 0.0389(10) Uani 1 1 d . . . . . H96A H 0.2628 0.3702 0.4622 0.058 Uiso 1 1 calc GR . . . . H96B H 0.1625 0.3171 0.4981 0.058 Uiso 1 1 calc GR . . . . H96C H 0.1612 0.4256 0.4921 0.058 Uiso 1 1 calc GR . . . . C50 C 0.9598(3) 0.7657(3) 0.08034(15) 0.0352(9) Uani 1 1 d . . . . . H50A H 0.9364 0.8207 0.0975 0.053 Uiso 1 1 calc GR . . . . H50B H 1.0382 0.7728 0.0633 0.053 Uiso 1 1 calc GR . . . . H50C H 0.9555 0.7135 0.1049 0.053 Uiso 1 1 calc GR . . . . C47 C 0.5089(4) 0.9839(3) 0.08648(17) 0.0445(11) Uani 1 1 d . . . . . H47A H 0.4868 0.9707 0.1225 0.067 Uiso 1 1 calc GR . . . . H47B H 0.4619 1.0336 0.0748 0.067 Uiso 1 1 calc GR . . . . H47C H 0.5892 1.0014 0.0797 0.067 Uiso 1 1 calc GR . . . . C15 C 0.2295(3) 0.6170(2) 0.48158(12) 0.0299(8) Uani 1 1 d . . . . . H15A H 0.1832 0.6337 0.4552 0.045 Uiso 1 1 calc GR . . . . H15B H 0.1813 0.5877 0.5106 0.045 Uiso 1 1 calc GR . . . . H15C H 0.2897 0.5749 0.4690 0.045 Uiso 1 1 calc GR . . . . C91 C 0.0050(3) 0.7176(3) 0.30005(14) 0.0337(9) Uani 1 1 d . . . . . H91A H 0.0721 0.7568 0.2954 0.051 Uiso 1 1 calc GR . . . . H91B H -0.0633 0.7548 0.2980 0.051 Uiso 1 1 calc GR . . . . H91C H 0.0129 0.6745 0.2738 0.051 Uiso 1 1 calc GR . . . . C61 C 0.4284(3) 0.3879(3) -0.00456(12) 0.0306(9) Uani 1 1 d . . . . . H61A H 0.4020 0.3461 -0.0269 0.046 Uiso 1 1 calc GR . . . . H61B H 0.5108 0.3808 -0.0052 0.046 Uiso 1 1 calc GR . . . . H61C H 0.4113 0.4504 -0.0157 0.046 Uiso 1 1 calc GR . . . . C16 C 0.5311(4) 0.7615(3) 0.53857(14) 0.0434(11) Uani 1 1 d . . . . . H16A H 0.6090 0.7801 0.5250 0.065 Uiso 1 1 calc GR . . . . H16B H 0.5193 0.6988 0.5308 0.065 Uiso 1 1 calc GR . . . . H16C H 0.5190 0.7655 0.5749 0.065 Uiso 1 1 calc GR . . . . B1 B 0.6202(3) 0.6567(2) 0.27771(13) 0.0166(7) Uani 1 1 d . . . . . C27 C 0.2084(4) 1.0214(3) 0.17080(14) 0.0426(10) Uani 1 1 d . . . . . H27A H 0.2329 1.0746 0.1860 0.064 Uiso 1 1 calc GR . . . . H27B H 0.1780 1.0407 0.1400 0.064 Uiso 1 1 calc GR . . . . H27C H 0.2736 0.9808 0.1629 0.064 Uiso 1 1 calc GR . . . . C77 C 0.2820(3) 0.2573(3) 0.23412(14) 0.0385(10) Uani 1 1 d . . . . . H77 H 0.3114 0.1977 0.2223 0.046 Uiso 1 1 calc R . . . . C48 C 0.7082(3) 0.8419(3) -0.03664(13) 0.0334(9) Uani 1 1 d . . . . . H48A H 0.7323 0.8874 -0.0641 0.050 Uiso 1 1 calc GR . . . . H48B H 0.6295 0.8240 -0.0377 0.050 Uiso 1 1 calc GR . . . . H48C H 0.7580 0.7886 -0.0402 0.050 Uiso 1 1 calc GR . . . . C92 C 0.1912(3) 0.7701(3) 0.51500(14) 0.0341(9) Uani 1 1 d . . . . . H92A H 0.2274 0.8235 0.5254 0.051 Uiso 1 1 calc GR . . . . H92B H 0.1397 0.7425 0.5434 0.051 Uiso 1 1 calc GR . . . . H92C H 0.1480 0.7884 0.4878 0.051 Uiso 1 1 calc GR . . . . C59 C 0.2344(3) 0.6336(3) 0.06263(16) 0.0423(10) Uani 1 1 d . . . . . H59A H 0.2164 0.6554 0.0963 0.063 Uiso 1 1 calc GR . . . . H59B H 0.1708 0.6475 0.0440 0.063 Uiso 1 1 calc GR . . . . H59C H 0.3033 0.6638 0.0451 0.063 Uiso 1 1 calc GR . . . . C63 C 0.6892(3) 0.3110(3) 0.07925(17) 0.0460(11) Uani 1 1 d . . . . . H63A H 0.7051 0.3602 0.0531 0.069 Uiso 1 1 calc GR . . . . H63B H 0.7241 0.2548 0.0672 0.069 Uiso 1 1 calc GR . . . . H63C H 0.7208 0.3263 0.1090 0.069 Uiso 1 1 calc GR . . . . C19 C 0.7296(3) 0.8782(3) 0.43416(15) 0.0412(10) Uani 1 1 d . . . . . H19A H 0.7286 0.8195 0.4534 0.062 Uiso 1 1 calc GR . . . . H19B H 0.7847 0.9183 0.4452 0.062 Uiso 1 1 calc GR . . . . H19C H 0.7514 0.8693 0.3985 0.062 Uiso 1 1 calc GR . . . . C29 C -0.0827(3) 1.0020(3) 0.30202(17) 0.0447(11) Uani 1 1 d . . . . . H29A H -0.0860 0.9779 0.2695 0.067 Uiso 1 1 calc GR . . . . H29B H -0.1438 1.0466 0.3089 0.067 Uiso 1 1 calc GR . . . . H29C H -0.0922 0.9524 0.3282 0.067 Uiso 1 1 calc GR . . . . C78 C 0.2433(4) 0.3127(3) 0.18989(15) 0.0517(12) Uani 1 1 d . . . . . H78A H 0.1999 0.3657 0.2019 0.078 Uiso 1 1 calc GR . . . . H78B H 0.1950 0.2750 0.1732 0.078 Uiso 1 1 calc GR . . . . H78C H 0.3100 0.3328 0.1662 0.078 Uiso 1 1 calc GR . . . . C02P C -0.0038(3) 0.7317(3) 0.39221(15) 0.0387(10) Uani 1 1 d . . . . . H02A H -0.0141 0.6979 0.4250 0.058 Uiso 1 1 calc GR . . . . H02B H -0.0656 0.7759 0.3908 0.058 Uiso 1 1 calc GR . . . . H02C H 0.0693 0.7634 0.3871 0.058 Uiso 1 1 calc GR . . . . C32 C 0.2172(4) 1.0319(3) 0.42335(15) 0.0414(10) Uani 1 1 d . . . . . H32A H 0.2343 0.9721 0.4385 0.062 Uiso 1 1 calc GR . . . . H32B H 0.1902 1.0724 0.4498 0.062 Uiso 1 1 calc GR . . . . H32C H 0.2861 1.0572 0.4031 0.062 Uiso 1 1 calc GR . . . . C95 C 0.1314(4) 0.2777(3) 0.40719(15) 0.0420(10) Uani 1 1 d . . . . . H95A H 0.0852 0.2765 0.3801 0.063 Uiso 1 1 calc GR . . . . H95B H 0.1083 0.2279 0.4323 0.063 Uiso 1 1 calc GR . . . . H95C H 0.2119 0.2706 0.3936 0.063 Uiso 1 1 calc GR . . . . C28 C 0.0722(4) 0.8910(3) 0.18428(16) 0.0480(11) Uani 1 1 d . . . . . H28A H 0.1336 0.8466 0.1777 0.072 Uiso 1 1 calc GR . . . . H28B H 0.0454 0.9115 0.1528 0.072 Uiso 1 1 calc GR . . . . H28C H 0.0091 0.8630 0.2074 0.072 Uiso 1 1 calc GR . . . . C31 C 0.0198(4) 0.9811(3) 0.42196(16) 0.0554(13) Uani 1 1 d . . . . . H31A H -0.0398 0.9747 0.4010 0.083 Uiso 1 1 calc GR . . . . H31B H -0.0076 1.0204 0.4489 0.083 Uiso 1 1 calc GR . . . . H31C H 0.0389 0.9212 0.4364 0.083 Uiso 1 1 calc GR . . . . C79 C 0.1787(4) 0.2391(3) 0.27454(16) 0.0539(13) Uani 1 1 d . . . . . H79A H 0.2029 0.2044 0.3033 0.081 Uiso 1 1 calc GR . . . . H79B H 0.1219 0.2044 0.2610 0.081 Uiso 1 1 calc GR . . . . H79C H 0.1454 0.2969 0.2851 0.081 Uiso 1 1 calc GR . . . . C60 C 0.1491(3) 0.4838(3) 0.09573(16) 0.0505(12) Uani 1 1 d . . . . . H60A H 0.1616 0.4181 0.0967 0.076 Uiso 1 1 calc GR . . . . H60B H 0.0825 0.4991 0.0793 0.076 Uiso 1 1 calc GR . . . . H60C H 0.1361 0.5034 0.1299 0.076 Uiso 1 1 calc GR . . . . C18 C 0.6086(4) 1.0123(3) 0.41333(17) 0.0482(12) Uani 1 1 d . . . . . H18A H 0.6325 1.0047 0.3777 0.072 Uiso 1 1 calc GR . . . . H18B H 0.6605 1.0542 0.4251 0.072 Uiso 1 1 calc GR . . . . H18C H 0.5311 1.0371 0.4183 0.072 Uiso 1 1 calc GR . . . . C83 C 0.7256(4) 0.2814(3) 0.33640(19) 0.0591(13) Uani 1 1 d . . . . . H83A H 0.7598 0.3394 0.3227 0.089 Uiso 1 1 calc GR . . . . H83B H 0.7857 0.2391 0.3443 0.089 Uiso 1 1 calc GR . . . . H83C H 0.6726 0.2908 0.3669 0.089 Uiso 1 1 calc GR . . . . C64 C 0.5332(5) 0.2250(3) 0.13380(18) 0.0658(16) Uani 1 1 d . . . . . H64A H 0.5532 0.2456 0.1650 0.099 Uiso 1 1 calc GR . . . . H64B H 0.5768 0.1701 0.1251 0.099 Uiso 1 1 calc GR . . . . H64C H 0.4516 0.2115 0.1382 0.099 Uiso 1 1 calc GR . . . . C46 C 0.3672(4) 0.8741(3) 0.0655(2) 0.0590(14) Uani 1 1 d . . . . . H46A H 0.3584 0.8209 0.0468 0.089 Uiso 1 1 calc GR . . . . H46B H 0.3231 0.9248 0.0529 0.089 Uiso 1 1 calc GR . . . . H46C H 0.3395 0.8598 0.1011 0.089 Uiso 1 1 calc GR . . . . C80 C 0.4272(5) 0.1065(3) 0.30284(17) 0.0595(14) Uani 1 1 d . . . . . H80A H 0.3484 0.0947 0.2986 0.089 Uiso 1 1 calc GR . . . . H80B H 0.4282 0.1369 0.3338 0.089 Uiso 1 1 calc GR . . . . H80C H 0.4689 0.0490 0.3046 0.089 Uiso 1 1 calc GR . . . . C82 C 0.7419(4) 0.2305(4) 0.24933(19) 0.0657(15) Uani 1 1 d . . . . . H82A H 0.7003 0.2019 0.2259 0.099 Uiso 1 1 calc GR . . . . H82B H 0.8065 0.1920 0.2561 0.099 Uiso 1 1 calc GR . . . . H82C H 0.7698 0.2899 0.2347 0.099 Uiso 1 1 calc GR . . . . C102 C 0.8805(5) 1.0908(4) 0.1146(2) 0.0767(17) Uani 1 1 d . . . . . H10A H 0.8052 1.1184 0.1253 0.092 Uiso 1 1 calc R . . . . H10B H 0.9032 1.0546 0.1436 0.092 Uiso 1 1 calc R . . . . C101 C 0.9619(5) 1.1605(4) 0.0984(2) 0.088(2) Uani 1 1 d . . . . . H10C H 0.9377 1.1985 0.0703 0.105 Uiso 1 1 calc R . . . . H10D H 1.0367 1.1331 0.0865 0.105 Uiso 1 1 calc R . . . . C100 C 0.9731(5) 1.2210(5) 0.1430(2) 0.094(2) Uani 1 1 d . . . . . H10E H 1.0381 1.2619 0.1336 0.140 Uiso 1 1 calc GR . . . . H10F H 0.9848 1.1820 0.1726 0.140 Uiso 1 1 calc GR . . . . H10G H 0.9034 1.2567 0.1505 0.140 Uiso 1 1 calc GR . . . . C103 C 0.8718(6) 1.0281(4) 0.0716(2) 0.089(2) Uani 1 1 d . . . . . H10H H 0.9437 0.9931 0.0663 0.106 Uiso 1 1 calc R . . . . H10I H 0.8102 0.9841 0.0837 0.106 Uiso 1 1 calc R . . . . C104 C 0.8507(6) 1.0681(4) 0.0223(2) 0.095(2) Uani 1 1 d . . . . . H10J H 0.8560 1.0206 -0.0015 0.143 Uiso 1 1 calc GR . . . . H10K H 0.9077 1.1150 0.0102 0.143 Uiso 1 1 calc GR . . . . H10L H 0.7745 1.0952 0.0254 0.143 Uiso 1 1 calc GR . . . . 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 0.0152(2) 0.0190(2) 0.0082(2) -0.00263(17) 0.00219(17) -0.00082(18) P3 0.0152(4) 0.0201(4) 0.0112(4) -0.0018(3) 0.0017(3) -0.0008(3) P2 0.0179(4) 0.0204(4) 0.0086(4) -0.0022(3) 0.0005(3) 0.0005(3) P1 0.0157(4) 0.0185(4) 0.0101(4) -0.0017(3) 0.0029(3) -0.0024(3) O005 0.0136(11) 0.0294(13) 0.0162(11) 0.0008(10) 0.0035(9) -0.0046(9) O006 0.0295(13) 0.0341(14) 0.0177(12) -0.0110(10) -0.0003(10) -0.0083(11) O007 0.0397(15) 0.0259(13) 0.0179(12) 0.0040(10) 0.0024(11) -0.0028(11) O008 0.0280(14) 0.0301(14) 0.0325(14) 0.0039(11) 0.0037(11) 0.0071(11) O009 0.0294(14) 0.0541(17) 0.0123(12) -0.0140(11) 0.0001(10) -0.0025(12) N1 0.0188(14) 0.0210(15) 0.0081(12) -0.0054(11) 0.0049(11) 0.0018(11) O00B 0.073(2) 0.0211(14) 0.0324(15) -0.0054(12) 0.0057(14) -0.0082(13) N2 0.0251(16) 0.0403(19) 0.0182(15) -0.0089(13) -0.0001(13) 0.0061(14) C39 0.0220(17) 0.0221(17) 0.0083(14) -0.0029(13) -0.0005(12) -0.0012(14) C84 0.0185(16) 0.0246(18) 0.0110(15) -0.0037(13) 0.0018(12) -0.0025(14) C85 0.0195(16) 0.0217(17) 0.0118(15) -0.0027(13) 0.0010(12) -0.0043(13) C65 0.0155(15) 0.0191(17) 0.0141(15) -0.0046(13) 0.0014(12) 0.0032(13) C86 0.0179(16) 0.0244(18) 0.0132(15) -0.0031(13) -0.0020(12) -0.0030(13) C12 0.0188(16) 0.0234(18) 0.0141(16) -0.0055(13) 0.0074(13) -0.0012(14) C70 0.0165(16) 0.0306(19) 0.0157(16) -0.0069(14) 0.0025(13) -0.0004(14) C1 0.0169(16) 0.0244(18) 0.0109(15) -0.0058(13) 0.0004(12) -0.0035(13) C71 0.0214(17) 0.0170(17) 0.0139(15) 0.0002(13) 0.0045(13) -0.0037(13) C89 0.0185(16) 0.0229(18) 0.0163(16) -0.0030(13) -0.0014(13) 0.0029(14) C2 0.0215(17) 0.0236(18) 0.0121(15) -0.0029(13) 0.0024(13) -0.0051(14) C87 0.0146(15) 0.0249(18) 0.0116(15) -0.0014(13) 0.0012(12) -0.0052(13) C67 0.0194(17) 0.0291(19) 0.0165(16) 0.0020(14) 0.0046(13) -0.0002(14) C20 0.0166(16) 0.0186(17) 0.0154(16) -0.0005(13) 0.0047(12) -0.0043(13) C34 0.0164(16) 0.0198(17) 0.0139(15) 0.0022(13) 0.0018(12) 0.0014(13) C53 0.0210(17) 0.0268(19) 0.0119(15) -0.0054(13) 0.0037(13) 0.0015(14) C66 0.0169(16) 0.0192(17) 0.0115(15) -0.0013(12) -0.0004(12) 0.0037(13) C7 0.0163(15) 0.0233(17) 0.0090(14) -0.0036(13) 0.0011(12) 0.0021(13) C3 0.0283(19) 0.0202(18) 0.0206(17) -0.0021(14) 0.0029(14) -0.0021(14) C40 0.0195(16) 0.0240(18) 0.0155(16) -0.0022(13) 0.0016(13) 0.0036(14) C57 0.0243(17) 0.0243(19) 0.0139(16) -0.0027(13) 0.0018(13) 0.0006(14) C44 0.0193(16) 0.0190(17) 0.0141(15) -0.0020(13) -0.0003(12) 0.0008(13) C21 0.0201(16) 0.0184(17) 0.0147(15) -0.0016(13) 0.0043(13) -0.0031(13) C33 0.0153(15) 0.0207(17) 0.0117(15) 0.0020(13) 0.0030(12) -0.0031(13) C88 0.0185(16) 0.0252(18) 0.0111(15) -0.0023(13) -0.0002(12) -0.0043(14) C22 0.0200(17) 0.0218(18) 0.0219(17) 0.0038(14) 0.0023(13) -0.0055(14) C23 0.0220(17) 0.0180(17) 0.0237(18) 0.0053(14) 0.0055(14) 0.0013(14) C56 0.0271(18) 0.0249(18) 0.0141(16) -0.0045(14) 0.0035(13) -0.0027(15) C54 0.0209(17) 0.033(2) 0.0122(16) -0.0074(14) 0.0028(13) -0.0036(15) C25 0.0269(18) 0.0210(18) 0.0151(16) -0.0017(13) 0.0018(13) -0.0024(14) C52 0.0215(17) 0.0267(18) 0.0060(14) -0.0007(13) 0.0040(12) -0.0034(14) C76 0.0249(18) 0.0223(18) 0.0170(16) 0.0003(14) 0.0030(13) -0.0016(14) C42 0.0290(19) 0.0224(18) 0.0131(16) 0.0013(13) 0.0001(13) -0.0026(15) C8 0.0187(16) 0.0207(17) 0.0129(15) -0.0048(13) 0.0012(12) -0.0012(13) C5 0.0213(18) 0.032(2) 0.0199(17) 0.0001(15) 0.0084(14) -0.0086(15) C35 0.0256(18) 0.0255(18) 0.0099(15) -0.0014(13) 0.0027(13) 0.0002(14) C94 0.0215(17) 0.0251(19) 0.0185(17) 0.0035(14) 0.0051(13) -0.0040(14) C4 0.030(2) 0.0230(19) 0.0228(18) 0.0032(15) 0.0043(15) -0.0050(15) C55 0.0260(18) 0.0290(19) 0.0126(16) -0.0064(14) 0.0030(13) -0.0088(15) C43 0.0200(17) 0.0271(19) 0.0143(16) -0.0040(14) 0.0025(13) -0.0026(14) C45 0.038(2) 0.031(2) 0.0189(18) 0.0025(15) -0.0002(15) 0.0105(17) C93 0.0231(18) 0.0271(19) 0.0255(18) 0.0067(15) -0.0045(14) -0.0078(15) C90 0.0158(16) 0.0277(19) 0.0261(18) 0.0039(15) 0.0003(14) -0.0061(14) C13 0.0247(18) 0.037(2) 0.0121(16) -0.0007(15) 0.0026(13) -0.0013(16) C38 0.0226(17) 0.034(2) 0.0134(16) -0.0020(14) -0.0012(13) 0.0035(15) C68 0.0240(18) 0.046(2) 0.0112(16) 0.0036(15) 0.0014(14) 0.0044(17) C74 0.047(2) 0.0213(19) 0.0144(17) -0.0028(14) 0.0054(16) -0.0026(17) C69 0.0201(17) 0.052(2) 0.0148(17) -0.0065(16) -0.0027(14) 0.0013(17) C24 0.0279(18) 0.0195(18) 0.0206(17) -0.0004(14) 0.0066(14) -0.0016(14) C6 0.0194(17) 0.0271(19) 0.0161(16) -0.0054(14) 0.0007(13) -0.0031(14) C9 0.0214(17) 0.0276(19) 0.0127(15) -0.0050(14) 0.0017(13) 0.0012(14) C10 0.0226(17) 0.033(2) 0.0121(16) -0.0121(14) 0.0019(13) 0.0014(15) C11 0.0197(17) 0.031(2) 0.0201(17) -0.0122(15) -0.0008(13) 0.0000(14) C36 0.0225(18) 0.031(2) 0.0202(17) -0.0010(15) 0.0069(14) 0.0058(15) C75 0.039(2) 0.0230(19) 0.0180(17) -0.0008(14) 0.0082(15) 0.0003(16) C72 0.0244(18) 0.033(2) 0.0132(16) -0.0017(14) 0.0025(13) -0.0064(15) C30 0.033(2) 0.0241(19) 0.0235(18) -0.0039(15) 0.0027(15) 0.0022(16) C37 0.0217(18) 0.045(2) 0.0210(18) -0.0004(16) -0.0026(14) 0.0125(16) C49 0.0232(18) 0.030(2) 0.0208(17) 0.0013(15) 0.0043(14) -0.0018(15) C58 0.0219(18) 0.045(2) 0.0233(18) -0.0151(17) -0.0016(14) 0.0005(16) C62 0.042(2) 0.028(2) 0.0198(18) -0.0078(15) -0.0032(16) 0.0027(17) C41 0.0271(18) 0.0244(19) 0.0189(17) -0.0052(14) -0.0012(14) 0.0031(15) C73 0.037(2) 0.030(2) 0.0148(17) -0.0020(15) 0.0063(15) -0.0177(17) C81 0.047(2) 0.023(2) 0.039(2) 0.0005(17) 0.0011(19) 0.0059(18) C26 0.0272(19) 0.029(2) 0.0226(18) 0.0021(15) -0.0019(15) 0.0047(15) C51 0.029(2) 0.047(2) 0.028(2) -0.0061(18) 0.0048(16) 0.0011(18) C17 0.029(2) 0.051(3) 0.0217(18) -0.0191(18) 0.0045(15) -0.0110(18) C96 0.043(2) 0.042(2) 0.032(2) 0.0113(18) -0.0119(18) -0.0083(19) C50 0.0218(19) 0.043(2) 0.040(2) -0.0036(18) -0.0015(16) -0.0003(17) C47 0.044(3) 0.029(2) 0.062(3) -0.006(2) -0.014(2) 0.0144(19) C15 0.032(2) 0.037(2) 0.0162(17) 0.0032(15) 0.0086(15) -0.0082(17) C91 0.0210(19) 0.037(2) 0.040(2) 0.0176(18) -0.0015(16) 0.0008(16) C61 0.036(2) 0.042(2) 0.0141(17) -0.0105(16) -0.0014(15) -0.0050(17) C16 0.043(2) 0.072(3) 0.0174(19) -0.0040(19) -0.0081(17) -0.009(2) B1 0.0133(17) 0.022(2) 0.0143(17) -0.0047(15) 0.0004(14) -0.0032(15) C27 0.047(3) 0.051(3) 0.027(2) 0.0118(19) -0.0016(18) -0.008(2) C77 0.050(2) 0.042(2) 0.024(2) -0.0078(17) 0.0010(17) -0.021(2) C48 0.043(2) 0.037(2) 0.0174(18) 0.0056(16) 0.0029(16) 0.0010(18) C92 0.030(2) 0.041(2) 0.028(2) -0.0075(17) 0.0118(16) -0.0036(17) C59 0.033(2) 0.058(3) 0.041(2) -0.017(2) -0.0170(18) 0.013(2) C63 0.040(2) 0.037(2) 0.062(3) -0.020(2) -0.005(2) 0.0140(19) C19 0.024(2) 0.063(3) 0.038(2) -0.010(2) -0.0060(17) -0.0120(19) C29 0.026(2) 0.052(3) 0.051(3) 0.009(2) 0.0048(18) 0.0086(19) C78 0.048(3) 0.074(3) 0.034(2) -0.005(2) -0.008(2) -0.030(2) C02P 0.031(2) 0.035(2) 0.050(3) -0.0141(19) -0.0025(18) 0.0086(17) C32 0.048(3) 0.043(2) 0.034(2) -0.0170(19) -0.0015(19) 0.011(2) C95 0.061(3) 0.026(2) 0.032(2) 0.0048(17) 0.013(2) -0.0021(19) C28 0.055(3) 0.048(3) 0.046(3) 0.003(2) -0.028(2) -0.002(2) C31 0.053(3) 0.072(3) 0.036(2) -0.023(2) 0.024(2) -0.025(2) C79 0.056(3) 0.068(3) 0.035(2) -0.001(2) 0.005(2) -0.038(2) C60 0.020(2) 0.087(4) 0.044(3) -0.002(2) -0.0050(18) -0.008(2) C18 0.046(3) 0.040(3) 0.062(3) -0.029(2) -0.005(2) -0.009(2) C83 0.060(3) 0.052(3) 0.072(3) -0.017(3) -0.029(3) 0.024(2) C64 0.108(4) 0.029(2) 0.050(3) -0.001(2) 0.021(3) 0.012(3) C46 0.052(3) 0.041(3) 0.091(4) 0.001(3) -0.037(3) 0.013(2) C80 0.104(4) 0.022(2) 0.047(3) 0.001(2) 0.007(3) -0.014(2) C82 0.062(3) 0.069(4) 0.060(3) 0.000(3) 0.008(3) 0.025(3) C102 0.061(3) 0.066(4) 0.096(5) 0.026(3) -0.001(3) 0.004(3) C101 0.056(4) 0.099(5) 0.095(5) 0.037(4) 0.011(3) 0.007(3) C100 0.068(4) 0.131(6) 0.089(5) -0.050(4) -0.015(3) -0.021(4) C103 0.100(5) 0.091(5) 0.075(4) -0.020(4) -0.003(4) -0.031(4) C104 0.134(6) 0.061(4) 0.100(5) 0.006(4) -0.053(5) -0.027(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 P3 2.1857(9) . ? Fe1 P2 2.2436(9) . ? Fe1 P1 2.2116(9) . ? Fe1 N1 1.811(3) . ? Fe1 C1 2.365(3) . ? Fe1 C2 2.406(3) . ? Fe1 B1 2.214(4) . ? P3 C84 1.862(3) . ? P3 C71 1.835(3) . ? P3 C66 1.833(3) . ? P2 C39 1.852(3) . ? P2 C34 1.826(3) . ? P2 C52 1.842(3) . ? P1 C2 1.792(3) . ? P1 C20 1.834(3) . ? P1 C7 1.822(3) . ? O005 C87 1.396(3) . ? O005 C93 1.432(4) . ? O006 C55 1.403(4) . ? O006 C61 1.433(4) . ? O007 C42 1.402(4) . ? O007 C48 1.436(4) . ? O008 C23 1.388(4) . ? O008 C29 1.426(5) . ? O009 C10 1.395(4) . ? O009 C16 1.412(5) . ? N1 N2 1.126(4) . ? O00B C74 1.394(4) . ? O00B C80 1.431(5) . ? C39 C40 1.385(4) . ? C39 C44 1.386(4) . ? C84 C85 1.390(4) . ? C84 C89 1.398(4) . ? C85 H85 0.9500 . ? C85 C86 1.398(4) . ? C65 C70 1.397(4) . ? C65 C66 1.402(4) . ? C65 B1 1.598(4) . ? C86 C87 1.403(4) . ? C86 C90 1.506(5) . ? C12 H12 0.9500 . ? C12 C7 1.380(4) . ? C12 C11 1.400(4) . ? C70 H70 0.9500 . ? C70 C69 1.383(5) . ? C1 C2 1.432(4) . ? C1 C6 1.438(4) . ? C1 B1 1.575(5) . ? C71 C76 1.389(5) . ? C71 C72 1.390(4) . ? C89 H89 0.9500 . ? C89 C88 1.396(4) . ? C2 C3 1.420(4) . ? C87 C88 1.390(4) . ? C67 H67 0.9500 . ? C67 C66 1.398(4) . ? C67 C68 1.384(5) . ? C20 C21 1.395(4) . ? C20 C25 1.405(4) . ? C34 C33 1.405(4) . ? C34 C35 1.405(4) . ? C53 H53 0.9500 . ? C53 C54 1.392(4) . ? C53 C52 1.398(4) . ? C7 C8 1.389(4) . ? C3 H3 0.9500 . ? C3 C4 1.378(4) . ? C40 H40 0.9500 . ? C40 C41 1.395(4) . ? C57 H57 0.9500 . ? C57 C56 1.403(4) . ? C57 C52 1.389(5) . ? C44 H44 0.9500 . ? C44 C43 1.399(4) . ? C21 H21 0.9500 . ? C21 C22 1.397(4) . ? C33 C38 1.390(4) . ? C33 B1 1.610(5) . ? C88 C94 1.522(4) . ? C22 C23 1.395(5) . ? C22 C26 1.519(5) . ? C23 C24 1.396(5) . ? C56 C55 1.386(5) . ? C56 C62 1.523(5) . ? C54 C55 1.399(5) . ? C54 C58 1.517(5) . ? C25 H25 0.9500 . ? C25 C24 1.389(5) . ? C76 H76 0.9500 . ? C76 C75 1.394(5) . ? C42 C43 1.388(5) . ? C42 C41 1.403(5) . ? C8 H8 0.9500 . ? C8 C9 1.384(4) . ? C5 H5 0.9500 . ? C5 C4 1.393(5) . ? C5 C6 1.369(5) . ? C35 H35 0.9500 . ? C35 C36 1.375(5) . ? C94 H94 1.0000 . ? C94 C96 1.523(5) . ? C94 C95 1.509(5) . ? C4 H4 0.9500 . ? C43 C49 1.517(4) . ? C45 H45 1.0000 . ? C45 C41 1.521(5) . ? C45 C47 1.520(5) . ? C45 C46 1.511(6) . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C90 H90 1.0000 . ? C90 C91 1.527(5) . ? C90 C02P 1.530(5) . ? C13 H13 1.0000 . ? C13 C9 1.531(4) . ? C13 C15 1.517(5) . ? C13 C92 1.527(5) . ? C38 H38 0.9500 . ? C38 C37 1.397(5) . ? C68 H68 0.9500 . ? C68 C69 1.390(5) . ? C74 C75 1.393(5) . ? C74 C73 1.392(5) . ? C69 H69 0.9500 . ? C24 C30 1.532(4) . ? C6 H6 0.9500 . ? C9 C10 1.393(5) . ? C10 C11 1.394(5) . ? C11 C17 1.526(5) . ? C36 H36 0.9500 . ? C36 C37 1.385(5) . ? C75 C81 1.518(5) . ? C72 H72 0.9500 . ? C72 C73 1.395(5) . ? C30 H30 1.0000 . ? C30 C32 1.523(5) . ? C30 C31 1.522(5) . ? C37 H37 0.9500 . ? C49 H49 1.0000 . ? C49 C51 1.533(5) . ? C49 C50 1.526(5) . ? C58 H58 1.0000 . ? C58 C59 1.517(5) . ? C58 C60 1.530(5) . ? C62 H62 1.0000 . ? C62 C63 1.526(5) . ? C62 C64 1.508(5) . ? C73 C77 1.522(5) . ? C81 H81 1.0000 . ? C81 C83 1.511(6) . ? C81 C82 1.533(6) . ? C26 H26 1.0000 . ? C26 C27 1.528(5) . ? C26 C28 1.512(5) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C17 H17 1.0000 . ? C17 C19 1.528(5) . ? C17 C18 1.517(6) . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C77 H77 1.0000 . ? C77 C78 1.528(6) . ? C77 C79 1.533(5) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C02P H02A 0.9800 . ? C02P H02B 0.9800 . ? C02P H02C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C102 H10A 0.9900 . ? C102 H10B 0.9900 . ? C102 C101 1.424(7) . ? C102 C103 1.553(8) . ? C101 H10C 0.9900 . ? C101 H10D 0.9900 . ? C101 C100 1.573(8) . ? C100 H10E 0.9800 . ? C100 H10F 0.9800 . ? C100 H10G 0.9800 . ? C103 H10H 0.9900 . ? C103 H10I 0.9900 . ? C103 C104 1.478(8) . ? C104 H10J 0.9800 . ? C104 H10K 0.9800 . ? C104 H10L 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 P3 Fe1 P2 100.98(3) . . ? P3 Fe1 P1 96.74(3) . . ? P3 Fe1 C1 115.22(8) . . ? P3 Fe1 C2 128.81(8) . . ? P3 Fe1 B1 76.90(10) . . ? P2 Fe1 C1 85.72(8) . . ? P2 Fe1 C2 111.07(8) . . ? P1 Fe1 P2 156.48(4) . . ? P1 Fe1 C1 72.71(8) . . ? P1 Fe1 C2 45.42(7) . . ? P1 Fe1 B1 87.68(9) . . ? N1 Fe1 P3 104.54(8) . . ? N1 Fe1 P2 93.01(8) . . ? N1 Fe1 P1 97.40(8) . . ? N1 Fe1 C1 139.74(11) . . ? N1 Fe1 C2 112.19(11) . . ? N1 Fe1 B1 174.47(12) . . ? C1 Fe1 C2 34.91(11) . . ? B1 Fe1 P2 81.46(9) . . ? B1 Fe1 C1 40.07(12) . . ? B1 Fe1 C2 69.97(12) . . ? C84 P3 Fe1 117.20(11) . . ? C71 P3 Fe1 123.24(10) . . ? C71 P3 C84 97.75(14) . . ? C66 P3 Fe1 109.23(10) . . ? C66 P3 C84 103.89(14) . . ? C66 P3 C71 103.12(14) . . ? C39 P2 Fe1 112.96(10) . . ? C34 P2 Fe1 109.54(10) . . ? C34 P2 C39 103.49(14) . . ? C34 P2 C52 107.51(15) . . ? C52 P2 Fe1 122.53(10) . . ? C52 P2 C39 98.89(14) . . ? C2 P1 Fe1 73.04(10) . . ? C2 P1 C20 107.56(15) . . ? C2 P1 C7 111.00(14) . . ? C20 P1 Fe1 125.46(11) . . ? C7 P1 Fe1 131.63(11) . . ? C7 P1 C20 100.06(14) . . ? C87 O005 C93 111.6(2) . . ? C55 O006 C61 112.2(2) . . ? C42 O007 C48 111.7(3) . . ? C23 O008 C29 114.2(3) . . ? C10 O009 C16 113.6(3) . . ? N2 N1 Fe1 176.0(3) . . ? C74 O00B C80 113.7(3) . . ? C40 C39 P2 120.2(2) . . ? C40 C39 C44 118.6(3) . . ? C44 C39 P2 121.2(2) . . ? C85 C84 P3 120.6(2) . . ? C85 C84 C89 118.5(3) . . ? C89 C84 P3 120.9(2) . . ? C84 C85 H85 119.1 . . ? C84 C85 C86 121.8(3) . . ? C86 C85 H85 119.1 . . ? C70 C65 C66 118.3(3) . . ? C70 C65 B1 126.5(3) . . ? C66 C65 B1 114.7(3) . . ? C85 C86 C87 117.4(3) . . ? C85 C86 C90 121.8(3) . . ? C87 C86 C90 120.7(3) . . ? C7 C12 H12 119.5 . . ? C7 C12 C11 121.0(3) . . ? C11 C12 H12 119.5 . . ? C65 C70 H70 119.6 . . ? C69 C70 C65 120.9(3) . . ? C69 C70 H70 119.6 . . ? C2 C1 Fe1 74.11(18) . . ? C2 C1 C6 114.8(3) . . ? C2 C1 B1 123.8(3) . . ? C6 C1 Fe1 134.0(2) . . ? C6 C1 B1 121.1(3) . . ? B1 C1 Fe1 64.80(16) . . ? C76 C71 P3 122.4(2) . . ? C76 C71 C72 118.5(3) . . ? C72 C71 P3 118.9(3) . . ? C84 C89 H89 119.0 . . ? C88 C89 C84 122.0(3) . . ? C88 C89 H89 119.0 . . ? P1 C2 Fe1 61.55(9) . . ? C1 C2 Fe1 70.98(17) . . ? C1 C2 P1 114.4(2) . . ? C3 C2 Fe1 135.7(2) . . ? C3 C2 P1 123.9(2) . . ? C3 C2 C1 121.7(3) . . ? O005 C87 C86 117.6(3) . . ? C88 C87 O005 119.6(3) . . ? C88 C87 C86 122.8(3) . . ? C66 C67 H67 120.2 . . ? C68 C67 H67 120.2 . . ? C68 C67 C66 119.6(3) . . ? C21 C20 P1 121.8(2) . . ? C21 C20 C25 117.4(3) . . ? C25 C20 P1 120.8(2) . . ? C33 C34 P2 111.9(2) . . ? C35 C34 P2 126.9(2) . . ? C35 C34 C33 121.0(3) . . ? C54 C53 H53 119.0 . . ? C54 C53 C52 121.9(3) . . ? C52 C53 H53 119.0 . . ? C65 C66 P3 110.1(2) . . ? C67 C66 P3 129.0(2) . . ? C67 C66 C65 120.8(3) . . ? C12 C7 P1 120.8(2) . . ? C12 C7 C8 119.8(3) . . ? C8 C7 P1 118.9(2) . . ? C2 C3 H3 120.0 . . ? C4 C3 C2 120.1(3) . . ? C4 C3 H3 120.0 . . ? C39 C40 H40 119.0 . . ? C39 C40 C41 122.1(3) . . ? C41 C40 H40 119.0 . . ? C56 C57 H57 119.4 . . ? C52 C57 H57 119.4 . . ? C52 C57 C56 121.2(3) . . ? C39 C44 H44 119.0 . . ? C39 C44 C43 122.0(3) . . ? C43 C44 H44 119.0 . . ? C20 C21 H21 119.0 . . ? C20 C21 C22 122.1(3) . . ? C22 C21 H21 119.0 . . ? C34 C33 B1 120.1(3) . . ? C38 C33 C34 117.1(3) . . ? C38 C33 B1 122.7(3) . . ? C89 C88 C94 121.1(3) . . ? C87 C88 C89 117.4(3) . . ? C87 C88 C94 121.5(3) . . ? C21 C22 C26 120.0(3) . . ? C23 C22 C21 118.0(3) . . ? C23 C22 C26 121.9(3) . . ? O008 C23 C22 119.9(3) . . ? O008 C23 C24 118.0(3) . . ? C22 C23 C24 122.0(3) . . ? C57 C56 C62 120.1(3) . . ? C55 C56 C57 117.9(3) . . ? C55 C56 C62 122.0(3) . . ? C53 C54 C55 117.2(3) . . ? C53 C54 C58 121.9(3) . . ? C55 C54 C58 120.9(3) . . ? C20 C25 H25 118.8 . . ? C24 C25 C20 122.5(3) . . ? C24 C25 H25 118.8 . . ? C53 C52 P2 117.1(2) . . ? C57 C52 P2 124.0(2) . . ? C57 C52 C53 118.6(3) . . ? C71 C76 H76 118.9 . . ? C71 C76 C75 122.2(3) . . ? C75 C76 H76 118.9 . . ? O007 C42 C41 117.8(3) . . ? C43 C42 O007 119.5(3) . . ? C43 C42 C41 122.6(3) . . ? C7 C8 H8 119.4 . . ? C9 C8 C7 121.1(3) . . ? C9 C8 H8 119.4 . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C6 C5 C4 121.4(3) . . ? C34 C35 H35 119.9 . . ? C36 C35 C34 120.2(3) . . ? C36 C35 H35 119.9 . . ? C88 C94 H94 107.1 . . ? C88 C94 C96 110.7(3) . . ? C96 C94 H94 107.1 . . ? C95 C94 C88 113.2(3) . . ? C95 C94 H94 107.1 . . ? C95 C94 C96 111.2(3) . . ? C3 C4 C5 119.5(3) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? C56 C55 O006 119.5(3) . . ? C56 C55 C54 122.7(3) . . ? C54 C55 O006 117.7(3) . . ? C44 C43 C49 119.8(3) . . ? C42 C43 C44 117.4(3) . . ? C42 C43 C49 122.8(3) . . ? C41 C45 H45 107.3 . . ? C47 C45 H45 107.3 . . ? C47 C45 C41 109.3(3) . . ? C46 C45 H45 107.3 . . ? C46 C45 C41 113.9(3) . . ? C46 C45 C47 111.4(3) . . ? O005 C93 H93A 109.5 . . ? O005 C93 H93B 109.5 . . ? O005 C93 H93C 109.5 . . ? H93A C93 H93B 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C86 C90 H90 107.5 . . ? C86 C90 C91 114.3(3) . . ? C86 C90 C02P 109.6(3) . . ? C91 C90 H90 107.5 . . ? C91 C90 C02P 110.2(3) . . ? C02P C90 H90 107.5 . . ? C9 C13 H13 107.7 . . ? C15 C13 H13 107.7 . . ? C15 C13 C9 113.3(3) . . ? C15 C13 C92 110.9(3) . . ? C92 C13 H13 107.7 . . ? C92 C13 C9 109.4(3) . . ? C33 C38 H38 119.0 . . ? C33 C38 C37 122.0(3) . . ? C37 C38 H38 119.0 . . ? C67 C68 H68 119.9 . . ? C67 C68 C69 120.2(3) . . ? C69 C68 H68 119.9 . . ? C75 C74 O00B 117.9(3) . . ? C73 C74 O00B 119.3(3) . . ? C73 C74 C75 122.7(3) . . ? C70 C69 C68 120.2(3) . . ? C70 C69 H69 119.9 . . ? C68 C69 H69 119.9 . . ? C23 C24 C30 121.0(3) . . ? C25 C24 C23 117.8(3) . . ? C25 C24 C30 121.2(3) . . ? C1 C6 H6 118.8 . . ? C5 C6 C1 122.3(3) . . ? C5 C6 H6 118.8 . . ? C8 C9 C13 121.5(3) . . ? C8 C9 C10 118.0(3) . . ? C10 C9 C13 120.4(3) . . ? C9 C10 O009 117.9(3) . . ? C9 C10 C11 122.5(3) . . ? C11 C10 O009 119.5(3) . . ? C12 C11 C17 120.1(3) . . ? C10 C11 C12 117.6(3) . . ? C10 C11 C17 122.4(3) . . ? C35 C36 H36 120.1 . . ? C35 C36 C37 119.8(3) . . ? C37 C36 H36 120.1 . . ? C76 C75 C81 122.6(3) . . ? C74 C75 C76 117.1(3) . . ? C74 C75 C81 120.3(3) . . ? C71 C72 H72 119.3 . . ? C71 C72 C73 121.5(3) . . ? C73 C72 H72 119.3 . . ? C24 C30 H30 107.5 . . ? C32 C30 C24 113.2(3) . . ? C32 C30 H30 107.5 . . ? C31 C30 C24 111.9(3) . . ? C31 C30 H30 107.5 . . ? C31 C30 C32 108.9(3) . . ? C38 C37 H37 120.1 . . ? C36 C37 C38 119.8(3) . . ? C36 C37 H37 120.1 . . ? C43 C49 H49 107.9 . . ? C43 C49 C51 111.4(3) . . ? C43 C49 C50 110.4(3) . . ? C51 C49 H49 107.9 . . ? C50 C49 H49 107.9 . . ? C50 C49 C51 111.2(3) . . ? C54 C58 H58 107.6 . . ? C54 C58 C59 114.1(3) . . ? C54 C58 C60 109.5(3) . . ? C59 C58 H58 107.6 . . ? C59 C58 C60 110.3(3) . . ? C60 C58 H58 107.6 . . ? C56 C62 H62 107.3 . . ? C56 C62 C63 111.0(3) . . ? C63 C62 H62 107.3 . . ? C64 C62 C56 113.0(3) . . ? C64 C62 H62 107.3 . . ? C64 C62 C63 110.8(4) . . ? C40 C41 C42 117.2(3) . . ? C40 C41 C45 122.9(3) . . ? C42 C41 C45 119.9(3) . . ? C74 C73 C72 117.8(3) . . ? C74 C73 C77 122.0(3) . . ? C72 C73 C77 120.2(4) . . ? C75 C81 H81 107.3 . . ? C75 C81 C82 109.8(3) . . ? C83 C81 C75 114.2(3) . . ? C83 C81 H81 107.3 . . ? C83 C81 C82 110.8(4) . . ? C82 C81 H81 107.3 . . ? C22 C26 H26 107.5 . . ? C22 C26 C27 110.2(3) . . ? C27 C26 H26 107.5 . . ? C28 C26 C22 112.9(3) . . ? C28 C26 H26 107.5 . . ? C28 C26 C27 111.0(3) . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C11 C17 H17 107.7 . . ? C11 C17 C19 109.8(3) . . ? C19 C17 H17 107.7 . . ? C18 C17 C11 112.3(3) . . ? C18 C17 H17 107.7 . . ? C18 C17 C19 111.3(3) . . ? C94 C96 H96A 109.5 . . ? C94 C96 H96B 109.5 . . ? C94 C96 H96C 109.5 . . ? H96A C96 H96B 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C90 C91 H91A 109.5 . . ? C90 C91 H91B 109.5 . . ? C90 C91 H91C 109.5 . . ? H91A C91 H91B 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? O006 C61 H61A 109.5 . . ? O006 C61 H61B 109.5 . . ? O006 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? O009 C16 H16A 109.5 . . ? O009 C16 H16B 109.5 . . ? O009 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C65 B1 Fe1 111.3(2) . . ? C65 B1 C33 110.9(3) . . ? C1 B1 Fe1 75.13(18) . . ? C1 B1 C65 127.0(3) . . ? C1 B1 C33 113.3(3) . . ? C33 B1 Fe1 113.9(2) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C73 C77 H77 108.1 . . ? C73 C77 C78 112.6(3) . . ? C73 C77 C79 111.1(3) . . ? C78 C77 H77 108.1 . . ? C78 C77 C79 108.8(4) . . ? C79 C77 H77 108.1 . . ? O007 C48 H48A 109.5 . . ? O007 C48 H48B 109.5 . . ? O007 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C13 C92 H92A 109.5 . . ? C13 C92 H92B 109.5 . . ? C13 C92 H92C 109.5 . . ? H92A C92 H92B 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C58 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? C58 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O008 C29 H29A 109.5 . . ? O008 C29 H29B 109.5 . . ? O008 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78B 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C90 C02P H02A 109.5 . . ? C90 C02P H02B 109.5 . . ? C90 C02P H02C 109.5 . . ? H02A C02P H02B 109.5 . . ? H02A C02P H02C 109.5 . . ? H02B C02P H02C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C94 C95 H95A 109.5 . . ? C94 C95 H95B 109.5 . . ? C94 C95 H95C 109.5 . . ? H95A C95 H95B 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C77 C79 H79A 109.5 . . ? C77 C79 H79B 109.5 . . ? C77 C79 H79C 109.5 . . ? H79A C79 H79B 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C58 C60 H60A 109.5 . . ? C58 C60 H60B 109.5 . . ? C58 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O00B C80 H80A 109.5 . . ? O00B C80 H80B 109.5 . . ? O00B C80 H80C 109.5 . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82B 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? H10A C102 H10B 108.1 . . ? C101 C102 H10A 109.6 . . ? C101 C102 H10B 109.6 . . ? C101 C102 C103 110.4(5) . . ? C103 C102 H10A 109.6 . . ? C103 C102 H10B 109.6 . . ? C102 C101 H10C 109.7 . . ? C102 C101 H10D 109.7 . . ? C102 C101 C100 109.7(5) . . ? H10C C101 H10D 108.2 . . ? C100 C101 H10C 109.7 . . ? C100 C101 H10D 109.7 . . ? C101 C100 H10E 109.5 . . ? C101 C100 H10F 109.5 . . ? C101 C100 H10G 109.5 . . ? H10E C100 H10F 109.5 . . ? H10E C100 H10G 109.5 . . ? H10F C100 H10G 109.5 . . ? C102 C103 H10H 107.4 . . ? C102 C103 H10I 107.4 . . ? H10H C103 H10I 106.9 . . ? C104 C103 C102 119.7(6) . . ? C104 C103 H10H 107.4 . . ? C104 C103 H10I 107.4 . . ? C103 C104 H10J 109.5 . . ? C103 C104 H10K 109.5 . . ? C103 C104 H10L 109.5 . . ? H10J C104 H10K 109.5 . . ? H10J C104 H10L 109.5 . . ? H10K C104 H10L 109.5 . . ? _olex2_submission_special_instructions 'No special instructions were received' #===END