Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Della Pergola, Roberta' 'Fabrizi de Biani, Fabrizia' 'Garlaschelli, Luigi' 'Manassero, Mario' 'Sansoni, Mirella' 'Strumolo, Donatella' 'Zanello, Piero' _publ_contact_author_name 'Prof Roberta Della Pergola' _publ_contact_author_address ; Prof Roberta Della Pergola Dipartimento di Scienze dell' Ambiente e del Territorio Universita di Milano Bicocca piazza della Scienza 1 20126 Milano ITALY ; data_compound_[Me3NCH2Ph]2 1 _database_code_CSD 155801 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C36 H32 Fe5 Mn N3 O16' _chemical_formula_weight 1096.84 _computing_data_collection 'SMART (Bruker)' _computing_cell_refinement 'SMART (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SIR (G. Cascarano and C. Giacovazzo, 1988) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _computing_molecular_graphics 'The Personal SDP (1991)' _computing_publication_material 'The Personal SDP (1991)' _cell_length_a 10.656(1) _cell_length_b 13.845(2) _cell_length_c 16.216(2) _cell_angle_alpha 89.34(1) _cell_angle_beta 71.18(1) _cell_angle_gamma 71.05(1) _cell_volume 2130.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_measurement_reflns_used 84 _cell_measurement_theta_min 3 _cell_measurement_theta_max 23 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,-y,-z' _exptl_crystal_description 'prism' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.510 _exptl_crystal_size_mid 0.420 _exptl_crystal_size_min 0.280 _exptl_crystal_density_diffrn 1.710 _exptl_crystal_F_000 1104 _exptl_absorpt_coefficient_mu 2.00 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.876 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_detector 'SMART CCD area detector' _diffrn_measurement_device 'SMART (Bruker)' _diffrn_measurement_method 'omega' _diffrn_standards_number 311 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 23533 _diffrn_reflns_number_independent 9339 _R_int 0.0353 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 26.00 _total_number_of_frames 2450 _time_per_frame_seconds 15 _frame_width_degrees 0.30 _detector_sample_distance_cm 5.00 _diffrn_reflns_reduction_process 'SAINT' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source FE 0 10 0.3010 0.8450 'International Tables Vol IV Table 2.2A' MN 0 2 0.2950 0.7290 'International Tables Vol IV Table 2.2A' O 0 32 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 6 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 72 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 64 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol FE1 0.06680(3) 0.34101(3) -0.13802(2) -.98 0.0370(1) Uani FE FE2 0.14026(3) 0.34015(3) -0.31419(2) 1.00 0.0496(1) Uani FE FE3 0.11737(4) 0.13887(2) -0.15968(2) 1.00 0.0416(1) Uani FE FE4 0.19185(3) 0.14318(2) -0.33252(2) 1.00 0.0354(1) Uani FE FE5 -0.05857(3) 0.26435(3) -0.22332(2) 1.00 0.0396(1) Uani FE MN 0.32086(3) 0.21687(2) -0.24393(2) -1.02 0.0355(1) Uani MN O1 0.5712(2) 0.1457(1) -0.4028(1) 1.00 0.0634(9) Uani O O2 0.4656(2) 0.3366(2) -0.1874(2) 1.00 0.074(1) Uani O O3 0.4309(2) 0.0551(1) -0.1400(1) 1.00 0.0640(8) Uani O O4 -0.1826(2) 0.3888(2) 0.0200(2) 1.00 0.104(1) Uani O O5 0.2096(2) 0.3676(2) -0.0184(1) 1.00 0.095(1) Uani O O6 0.0099(2) 0.5549(1) -0.1805(1) 1.00 0.076(1) Uani O O7 -0.0768(2) 0.4698(2) -0.3781(2) 1.00 0.120(1) Uani O O8 0.3607(2) 0.4269(1) -0.3959(1) 1.00 0.0604(8) Uani O O9 0.1829(2) -0.0777(1) -0.2105(1) 1.00 0.0660(9) Uani O O10 0.0692(3) 0.1178(2) 0.0256(1) 1.00 0.120(1) Uani O O11 0.4371(2) -0.0418(2) -0.4053(2) 1.00 0.080(1) Uani O O12 0.0522(2) 0.0377(1) -0.4072(1) 1.00 0.0636(8) Uani O O13 -0.3038(2) 0.4456(2) -0.1408(1) 1.00 0.077(1) Uani O O14 -0.2292(2) 0.2182(2) -0.3150(1) 1.00 0.073(1) Uani O O15 0.2467(2) 0.2361(2) -0.4995(1) 1.00 0.072(1) Uani O O16 -0.1765(2) 0.1354(1) -0.0981(1) 1.00 0.0676(9) Uani O N1 0.1319(2) 0.2414(1) -0.2352(1) 1.00 0.0307(7) Uani N N101 0.4892(2) 0.2414(1) 0.0777(1) 1.00 0.0398(8) Uani N N201 0.1669(2) -0.2777(1) 0.5622(1) 1.00 0.0403(8) Uani N C1 0.4715(2) 0.1702(2) -0.3406(2) 1.00 0.045(1) Uani C C2 0.4051(2) 0.2925(2) -0.2083(2) 1.00 0.049(1) Uani C C3 0.3675(3) 0.1131(2) -0.1752(2) 1.00 0.050(1) Uani C C4 -0.0862(3) 0.3713(2) -0.0431(2) 1.00 0.062(1) Uani C C5 0.1588(3) 0.3557(2) -0.0687(2) 1.00 0.060(1) Uani C C6 0.0407(3) 0.4686(2) -0.1786(2) 1.00 0.063(1) Uani C C7 0.0064(3) 0.4181(2) -0.3504(2) 1.00 0.061(1) Uani C C8 0.2754(2) 0.3925(2) -0.3615(2) 1.00 0.041(1) Uani C C9 0.1609(2) 0.0082(2) -0.1941(2) 1.00 0.046(1) Uani C C10 0.0897(3) 0.1276(2) -0.0477(2) 1.00 0.061(1) Uani C C11 0.3456(2) 0.0330(2) -0.3779(2) 1.00 0.049(1) Uani C C12 0.1002(2) 0.0830(2) -0.3743(2) 1.00 0.045(1) Uani C C13 -0.2045(3) 0.3748(2) -0.1712(2) 1.00 0.054(1) Uani C C14 -0.1575(2) 0.2353(2) -0.2816(2) 1.00 0.051(1) Uani C C15 0.2159(3) 0.2320(2) -0.4247(2) 1.00 0.054(1) Uani C C16 -0.0899(2) 0.1668(2) -0.1400(2) 1.00 0.043(1) Uani C C101 0.6037(2) 0.1889(2) 0.1151(2) 1.00 0.053(1) Uani C C102 0.5200(3) 0.3300(2) 0.0321(2) 1.00 0.061(1) Uani C C103 0.4876(3) 0.1664(2) 0.0128(2) 1.00 0.049(1) Uani C C104 0.3459(2) 0.2837(2) 0.1512(2) 1.00 0.044(1) Uani C C105 0.2977(2) 0.2020(2) 0.2007(2) 1.00 0.039(1) Uani C C106 0.3323(2) 0.1711(2) 0.2748(2) 1.00 0.047(1) Uani C C107 0.2933(3) 0.0927(2) 0.3179(2) 1.00 0.069(1) Uani C C108 0.2198(3) 0.0449(2) 0.2869(2) 1.00 0.073(2) Uani C C109 0.1807(3) 0.0778(2) 0.2158(2) 1.00 0.065(1) Uani C C110 0.2180(3) 0.1569(2) 0.1726(2) 1.00 0.054(1) Uani C C201 0.0808(3) -0.1940(2) 0.5219(2) 1.00 0.060(1) Uani C C202 0.0740(3) -0.3339(2) 0.6147(2) 1.00 0.061(1) Uani C C203 0.2858(3) -0.3508(2) 0.4900(2) 1.00 0.050(1) Uani C C204 0.2199(2) -0.2263(2) 0.6199(2) 1.00 0.043(1) Uani C C205 0.3253(2) -0.3005(2) 0.6548(2) 1.00 0.040(1) Uani C C206 0.2816(3) -0.3449(2) 0.7309(2) 1.00 0.053(1) Uani C C207 0.3822(3) -0.4172(2) 0.7587(2) 1.00 0.068(1) Uani C C208 0.5233(3) -0.4407(2) 0.7122(2) 1.00 0.068(1) Uani C C209 0.5686(3) -0.3927(2) 0.6390(2) 1.00 0.059(1) Uani C C210 0.4687(3) -0.3221(2) 0.6104(2) 1.00 0.050(1) Uani C H1 0.6935(0) 0.1626(0) 0.0680(0) 1.00 0.0630(0) Uiso H H2 0.6083(0) 0.2379(0) 0.1554(0) 1.00 0.0630(0) Uiso H H3 0.5828(0) 0.1326(0) 0.1461(0) 1.00 0.0630(0) Uiso H H4 0.6103(0) 0.3052(0) -0.0148(0) 1.00 0.0712(0) Uiso H H5 0.4466(0) 0.3640(0) 0.0079(0) 1.00 0.0712(0) Uiso H H6 0.5230(0) 0.3783(0) 0.0737(0) 1.00 0.0712(0) Uiso H H7 0.5792(0) 0.1411(0) -0.0328(0) 1.00 0.0664(0) Uiso H H8 0.4660(0) 0.1094(0) 0.0421(0) 1.00 0.0664(0) Uiso H H9 0.4164(0) 0.2002(0) -0.0131(0) 1.00 0.0664(0) Uiso H H10 0.2759(0) 0.3210(0) 0.1256(0) 1.00 0.0559(0) Uiso H H11 0.3528(0) 0.3303(0) 0.1924(0) 1.00 0.0559(0) Uiso H H12 0.3841(0) 0.2046(0) 0.2965(0) 1.00 0.0585(0) Uiso H H13 0.3177(0) 0.0716(0) 0.3696(0) 1.00 0.0775(0) Uiso H H14 0.1957(0) -0.0118(0) 0.3153(0) 1.00 0.0889(0) Uiso H H15 0.1264(0) 0.0454(0) 0.1954(0) 1.00 0.0942(0) Uiso H H16 0.1883(0) 0.1804(0) 0.1231(0) 1.00 0.0727(0) Uiso H H17 0.0454(0) -0.2245(0) 0.4847(0) 1.00 0.0698(0) Uiso H H18 0.0021(0) -0.1467(0) 0.5680(0) 1.00 0.0698(0) Uiso H H19 0.1395(0) -0.1573(0) 0.4872(0) 1.00 0.0698(0) Uiso H H20 0.0420(0) -0.3657(0) 0.5762(0) 1.00 0.0725(0) Uiso H H21 0.1267(0) -0.3864(0) 0.6426(0) 1.00 0.0725(0) Uiso H H22 -0.0068(0) -0.2859(0) 0.6591(0) 1.00 0.0725(0) Uiso H H23 0.2483(0) -0.3820(0) 0.4547(0) 1.00 0.0636(0) Uiso H H24 0.3428(0) -0.3139(0) 0.4536(0) 1.00 0.0636(0) Uiso H H25 0.3436(0) -0.4039(0) 0.5149(0) 1.00 0.0636(0) Uiso H H26 0.1396(0) -0.1863(0) 0.6693(0) 1.00 0.0543(0) Uiso H H27 0.2643(0) -0.1810(0) 0.5857(0) 1.00 0.0543(0) Uiso H H28 0.1821(0) -0.3261(0) 0.7647(0) 1.00 0.0681(0) Uiso H H29 0.3525(0) -0.4507(0) 0.8108(0) 1.00 0.0875(0) Uiso H H30 0.5922(0) -0.4920(0) 0.7311(0) 1.00 0.0942(0) Uiso H H31 0.6685(0) -0.4079(0) 0.6080(0) 1.00 0.0845(0) Uiso H H32 0.4991(0) -0.2877(0) 0.5591(0) 1.00 0.0661(0) Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol FE1 0.0423(2) 0.0342(2) 0.0402(2) -0.0112(1) -0.0098(1) -0.0013(1) FE FE2 0.0455(1) 0.0486(2) 0.0588(2) -0.0243(1) -0.0252(1) 0.0258(1) FE FE3 0.0605(2) 0.0333(2) 0.0380(2) -0.0159(1) -0.0191(1) 0.0086(1) FE FE4 0.0403(1) 0.0403(2) 0.0378(2) -0.0136(1) -0.0126(1) -0.0013(1) FE FE5 0.0343(1) 0.0436(2) 0.0456(2) -0.0145(1) -0.0138(1) 0.0075(1) FE MN 0.0322(1) 0.0379(2) 0.0452(2) -0.0115(1) -0.0151(1) 0.0035(1) MN O1 0.0495(9) 0.084(1) 0.061(1) -0.0259(8) -0.0018(8) -0.003(1) O O2 0.088(1) 0.093(1) 0.110(1) -0.0529(8) -0.0346(9) -0.013(1) O O3 0.0689(9) 0.052(1) 0.072(1) -0.0107(8) -0.0361(8) 0.0182(9) O O4 0.094(1) 0.189(2) 0.067(1) -0.074(1) 0.021(1) -0.029(2) O O5 0.089(1) 0.167(2) 0.086(1) -0.019(1) -0.0489(9) -0.028(1) O O6 0.093(1) 0.0367(9) 0.084(1) -0.0184(8) -0.012(1) 0.009(1) O O7 0.077(1) 0.117(2) 0.147(1) -0.032(1) -0.0694(9) 0.076(1) O O8 0.0546(8) 0.0576(9) 0.072(1) -0.0319(6) -0.0069(8) 0.0104(9) O O9 0.091(1) 0.0404(9) 0.095(1) -0.0178(8) -0.0452(9) 0.0050(9) O O10 0.187(2) 0.191(2) 0.051(1) -0.112(1) -0.054(1) 0.041(1) O O11 0.057(1) 0.068(1) 0.127(2) 0.005(1) -0.024(1) -0.027(1) O O12 0.0737(8) 0.060(1) 0.110(1) -0.0288(7) -0.0525(7) 0.0030(9) O O13 0.068(1) 0.056(1) 0.099(1) 0.007(1) -0.024(1) -0.009(1) O O14 0.0650(9) 0.129(2) 0.080(1) -0.0294(9) -0.0372(7) -0.016(1) O O15 0.117(1) 0.086(1) 0.0410(9) -0.0524(9) -0.0223(9) 0.0119(9) O O16 0.0534(9) 0.066(1) 0.073(1) -0.0302(7) -0.0012(9) 0.0137(9) O N1 0.0315(7) 0.0314(8) 0.0327(8) -0.0108(6) -0.0104(6) 0.0047(7) N N101 0.0402(8) 0.0398(9) 0.047(1) -0.0134(7) -0.0121(7) 0.0016(9) N N201 0.0380(8) 0.0355(9) 0.048(1) -0.0098(7) -0.0118(7) 0.0037(8) N C1 0.046(1) 0.046(1) 0.056(1) -0.0191(9) -0.0213(9) 0.008(1) C C2 0.053(1) 0.051(1) 0.063(1) -0.0210(9) -0.020(1) -0.001(1) C C3 0.074(1) 0.041(1) 0.049(1) -0.012(1) -0.023(1) -0.001(1) C C4 0.072(1) 0.088(2) 0.054(2) -0.041(1) -0.008(1) -0.007(1) C C5 0.064(1) 0.075(2) 0.058(1) -0.009(1) -0.025(1) -0.010(1) C C6 0.050(1) 0.046(1) 0.086(2) -0.017(1) -0.021(1) 0.018(1) C C7 0.052(1) 0.061(1) 0.075(2) -0.025(1) -0.029(1) 0.024(1) C C8 0.047(1) 0.035(1) 0.047(1) -0.0099(9) -0.0136(9) 0.000(1) C C9 0.048(1) 0.041(1) 0.061(1) -0.0105(9) -0.0260(9) 0.004(1) C C10 0.084(1) 0.080(2) 0.052(1) -0.043(1) -0.028(1) 0.013(1) C C11 0.046(1) 0.055(1) 0.067(2) -0.0162(9) -0.021(1) -0.005(1) C C12 0.045(1) 0.040(1) 0.059(1) -0.0156(9) -0.0224(9) 0.011(1) C C13 0.054(1) 0.047(1) 0.063(2) -0.014(1) -0.019(1) 0.006(1) C C14 0.041(1) 0.072(2) 0.047(1) -0.014(1) -0.012(1) -0.001(1) C C15 0.062(1) 0.070(1) 0.050(1) -0.0390(9) -0.022(1) 0.017(1) C C16 0.048(1) 0.039(1) 0.042(1) -0.0137(9) -0.007(1) 0.002(1) C C101 0.042(1) 0.055(1) 0.067(1) -0.014(1) -0.022(1) 0.009(1) C C102 0.065(1) 0.052(1) 0.068(2) -0.024(1) -0.018(1) 0.014(1) C C103 0.054(1) 0.061(1) 0.051(1) -0.020(1) -0.007(1) -0.013(1) C C104 0.043(1) 0.046(1) 0.049(1) -0.009(1) -0.012(1) -0.003(1) C C105 0.036(1) 0.046(1) 0.046(1) -0.0134(8) -0.0064(9) -0.007(1) C C106 0.044(1) 0.051(1) 0.052(1) -0.0166(9) -0.009(1) 0.000(1) C C107 0.054(1) 0.062(2) 0.064(2) -0.011(1) 0.001(1) 0.009(1) C C108 0.065(2) 0.060(2) 0.087(2) -0.029(1) 0.009(2) -0.004(2) C C109 0.060(1) 0.089(2) 0.091(2) -0.046(1) 0.004(1) -0.031(2) C C110 0.048(1) 0.085(2) 0.058(2) -0.032(1) -0.009(1) -0.011(1) C C201 0.060(1) 0.048(1) 0.071(2) -0.006(1) -0.030(1) 0.012(1) C C202 0.053(1) 0.066(1) 0.072(2) -0.030(1) -0.015(1) 0.012(1) C C203 0.053(1) 0.049(1) 0.051(1) -0.005(1) -0.012(1) -0.008(1) C C204 0.048(1) 0.037(1) 0.054(1) -0.0105(9) -0.016(1) -0.001(1) C C205 0.054(1) 0.035(1) 0.050(1) -0.0136(9) -0.0209(9) -0.003(1) C C206 0.082(1) 0.054(1) 0.047(1) -0.028(1) -0.023(1) 0.001(1) C C207 0.130(2) 0.058(2) 0.058(1) -0.035(1) -0.051(1) 0.011(1) C C208 0.113(2) 0.052(2) 0.095(2) -0.006(1) -0.075(1) -0.006(1) C C209 0.066(1) 0.065(2) 0.088(2) -0.003(1) -0.043(1) -0.021(1) C C210 0.058(1) 0.054(1) 0.064(1) -0.018(1) -0.026(1) -0.003(1) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0400 ; _refine_ls_structure_factor_coef 'Fsqd' _refine_ls_matrix_type 'full' _refine_ls_weighting_scheme 'calc' _refine_ls_hydrogen_treatment 'noref' _refine_ls_number_reflns 9339 _refine_ls_number_parameters 552 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.048 _refine_ls_R_factor_obs 0.048 _refine_ls_wR_factor_obs 0.076 _refine_ls_shift/esd_max 0.045 _refine_ls_shift/esd_mean 0.012 _refine_ls_goodness_of_fit_all 0.987 _refine_ls_goodness_of_fit_obs 0.987 _conventional_R1_(I>2\s(I))_(6200_reflections) 0.031 _refine_diff_density_max 0.901 _refine_diff_density_min -.730 _refine_diff_density_esd 0.147 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag FE1 FE2 2.707(1) 1_555 1_555 yes FE1 FE3 2.677(1) 1_555 1_555 yes FE1 FE5 2.640(1) 1_555 1_555 yes FE1 MN 2.698(1) 1_555 1_555 yes FE1 N1 1.894(2) 1_555 1_555 yes FE1 C4 1.776(3) 1_555 1_555 yes FE1 C5 1.764(4) 1_555 1_555 yes FE1 C6 1.844(3) 1_555 1_555 yes FE2 FE4 2.601(1) 1_555 1_555 yes FE2 FE5 2.675(1) 1_555 1_555 yes FE2 MN 2.674(1) 1_555 1_555 yes FE2 N1 1.866(2) 1_555 1_555 yes FE2 C7 1.752(3) 1_555 1_555 yes FE2 C8 1.772(3) 1_555 1_555 yes FE2 C15 2.109(3) 1_555 1_555 yes FE3 FE4 2.661(1) 1_555 1_555 yes FE3 FE5 2.586(1) 1_555 1_555 yes FE3 MN 2.704(1) 1_555 1_555 yes FE3 N1 1.876(2) 1_555 1_555 yes FE3 C9 1.763(3) 1_555 1_555 yes FE3 C10 1.757(3) 1_555 1_555 yes FE3 C16 2.031(3) 1_555 1_555 yes FE4 FE5 2.680(1) 1_555 1_555 yes FE4 MN 2.686(1) 1_555 1_555 yes FE4 N1 1.893(2) 1_555 1_555 yes FE4 C11 1.782(2) 1_555 1_555 yes FE4 C12 1.753(3) 1_555 1_555 yes FE4 C15 1.930(3) 1_555 1_555 yes FE5 N1 1.895(2) 1_555 1_555 yes FE5 C13 1.763(2) 1_555 1_555 yes FE5 C14 1.758(3) 1_555 1_555 yes FE5 C16 1.929(2) 1_555 1_555 yes MN N1 1.887(2) 1_555 1_555 yes MN C1 1.783(2) 1_555 1_555 yes MN C2 1.787(3) 1_555 1_555 yes MN C3 1.847(3) 1_555 1_555 yes O1 C1 1.158(3) 1_555 1_555 yes O2 C2 1.142(4) 1_555 1_555 yes O3 C3 1.146(3) 1_555 1_555 yes O4 C4 1.151(3) 1_555 1_555 yes O5 C5 1.154(5) 1_555 1_555 yes O6 C6 1.135(3) 1_555 1_555 yes O7 C7 1.156(4) 1_555 1_555 yes O8 C8 1.145(3) 1_555 1_555 yes O9 C9 1.152(3) 1_555 1_555 yes O10 C10 1.153(4) 1_555 1_555 yes O11 C11 1.138(3) 1_555 1_555 yes O12 C12 1.154(4) 1_555 1_555 yes O13 C13 1.151(3) 1_555 1_555 yes O14 C14 1.150(4) 1_555 1_555 yes O15 C15 1.157(3) 1_555 1_555 yes O16 C16 1.162(3) 1_555 1_555 yes N101 C101 1.509(3) 1_555 1_555 yes N101 C102 1.498(4) 1_555 1_555 yes N101 C103 1.494(4) 1_555 1_555 yes N101 C104 1.536(3) 1_555 1_555 yes N201 C201 1.513(3) 1_555 1_555 yes N201 C202 1.500(4) 1_555 1_555 yes N201 C203 1.496(3) 1_555 1_555 yes N201 C204 1.523(4) 1_555 1_555 yes C104 C105 1.508(4) 1_555 1_555 yes C105 C106 1.390(4) 1_555 1_555 yes C105 C110 1.386(4) 1_555 1_555 yes C106 C107 1.389(4) 1_555 1_555 yes C107 C108 1.379(5) 1_555 1_555 yes C108 C109 1.374(5) 1_555 1_555 yes C109 C110 1.391(5) 1_555 1_555 yes C204 C205 1.512(4) 1_555 1_555 yes C205 C206 1.383(4) 1_555 1_555 yes C205 C210 1.393(3) 1_555 1_555 yes C206 C207 1.400(4) 1_555 1_555 yes C207 C208 1.375(4) 1_555 1_555 yes C208 C209 1.380(4) 1_555 1_555 yes C209 C210 1.392(4) 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag FE2 FE1 FE3 88.0(1) 1_555 1_555 1_555 yes FE2 FE1 FE5 60.0(1) 1_555 1_555 1_555 yes FE2 FE1 MN 59.3(1) 1_555 1_555 1_555 yes FE2 FE1 N1 43.6(1) 1_555 1_555 1_555 yes FE2 FE1 C4 140.1(1) 1_555 1_555 1_555 yes FE2 FE1 C5 129.3(1) 1_555 1_555 1_555 yes FE2 FE1 C6 64.8(1) 1_555 1_555 1_555 yes FE3 FE1 FE5 58.2(1) 1_555 1_555 1_555 yes FE3 FE1 MN 60.4(1) 1_555 1_555 1_555 yes FE3 FE1 N1 44.5(1) 1_555 1_555 1_555 yes FE3 FE1 C4 97.7(1) 1_555 1_555 1_555 yes FE3 FE1 C5 105.2(1) 1_555 1_555 1_555 yes FE3 FE1 C6 152.2(1) 1_555 1_555 1_555 yes FE5 FE1 MN 90.2(1) 1_555 1_555 1_555 yes FE5 FE1 N1 45.8(1) 1_555 1_555 1_555 yes FE5 FE1 C4 89.7(1) 1_555 1_555 1_555 yes FE5 FE1 C5 162.6(1) 1_555 1_555 1_555 yes FE5 FE1 C6 100.4(1) 1_555 1_555 1_555 yes MN FE1 N1 44.4(1) 1_555 1_555 1_555 yes MN FE1 C4 153.5(1) 1_555 1_555 1_555 yes MN FE1 C5 85.0(1) 1_555 1_555 1_555 yes MN FE1 C6 106.3(1) 1_555 1_555 1_555 yes N1 FE1 C4 130.2(1) 1_555 1_555 1_555 yes N1 FE1 C5 127.5(1) 1_555 1_555 1_555 yes N1 FE1 C6 108.3(1) 1_555 1_555 1_555 yes C4 FE1 C5 87.3(1) 1_555 1_555 1_555 yes C4 FE1 C6 99.8(1) 1_555 1_555 1_555 yes C5 FE1 C6 97.0(2) 1_555 1_555 1_555 yes FE1 FE2 FE4 91.0(1) 1_555 1_555 1_555 yes FE1 FE2 FE5 58.8(1) 1_555 1_555 1_555 yes FE1 FE2 MN 60.2(1) 1_555 1_555 1_555 yes FE1 FE2 N1 44.4(1) 1_555 1_555 1_555 yes FE1 FE2 C7 114.4(1) 1_555 1_555 1_555 yes FE1 FE2 C8 113.9(1) 1_555 1_555 1_555 yes FE1 FE2 C15 137.9(1) 1_555 1_555 1_555 yes FE4 FE2 FE5 61.0(1) 1_555 1_555 1_555 yes FE4 FE2 MN 61.2(1) 1_555 1_555 1_555 yes FE4 FE2 N1 46.7(1) 1_555 1_555 1_555 yes FE4 FE2 C7 116.7(1) 1_555 1_555 1_555 yes FE4 FE2 C8 120.7(1) 1_555 1_555 1_555 yes FE4 FE2 C15 47.0(1) 1_555 1_555 1_555 yes FE5 FE2 MN 90.0(1) 1_555 1_555 1_555 yes FE5 FE2 N1 45.1(1) 1_555 1_555 1_555 yes FE5 FE2 C7 83.7(1) 1_555 1_555 1_555 yes FE5 FE2 C8 172.7(1) 1_555 1_555 1_555 yes FE5 FE2 C15 94.2(1) 1_555 1_555 1_555 yes MN FE2 N1 44.9(1) 1_555 1_555 1_555 yes MN FE2 C7 173.3(1) 1_555 1_555 1_555 yes MN FE2 C8 85.3(1) 1_555 1_555 1_555 yes MN FE2 C15 91.2(1) 1_555 1_555 1_555 yes N1 FE2 C7 128.7(1) 1_555 1_555 1_555 yes N1 FE2 C8 129.9(1) 1_555 1_555 1_555 yes N1 FE2 C15 93.6(1) 1_555 1_555 1_555 yes C7 FE2 C8 100.9(1) 1_555 1_555 1_555 yes C7 FE2 C15 91.2(1) 1_555 1_555 1_555 yes C8 FE2 C15 91.4(1) 1_555 1_555 1_555 yes FE1 FE3 FE4 90.4(1) 1_555 1_555 1_555 yes FE1 FE3 FE5 60.2(1) 1_555 1_555 1_555 yes FE1 FE3 MN 60.2(1) 1_555 1_555 1_555 yes FE1 FE3 N1 45.0(1) 1_555 1_555 1_555 yes FE1 FE3 C9 169.8(1) 1_555 1_555 1_555 yes FE1 FE3 C10 92.1(1) 1_555 1_555 1_555 yes FE1 FE3 C16 89.8(1) 1_555 1_555 1_555 yes FE4 FE3 FE5 61.4(1) 1_555 1_555 1_555 yes FE4 FE3 MN 60.1(1) 1_555 1_555 1_555 yes FE4 FE3 N1 45.4(1) 1_555 1_555 1_555 yes FE4 FE3 C9 79.4(1) 1_555 1_555 1_555 yes FE4 FE3 C10 173.1(1) 1_555 1_555 1_555 yes FE4 FE3 C16 95.3(1) 1_555 1_555 1_555 yes FE5 FE3 MN 91.2(1) 1_555 1_555 1_555 yes FE5 FE3 N1 47.0(1) 1_555 1_555 1_555 yes FE5 FE3 C9 114.3(1) 1_555 1_555 1_555 yes FE5 FE3 C10 125.3(1) 1_555 1_555 1_555 yes FE5 FE3 C16 47.5(1) 1_555 1_555 1_555 yes MN FE3 N1 44.2(1) 1_555 1_555 1_555 yes MN FE3 C9 113.1(1) 1_555 1_555 1_555 yes MN FE3 C10 115.9(1) 1_555 1_555 1_555 yes MN FE3 C16 138.6(1) 1_555 1_555 1_555 yes N1 FE3 C9 124.8(1) 1_555 1_555 1_555 yes N1 FE3 C10 136.6(1) 1_555 1_555 1_555 yes N1 FE3 C16 94.4(1) 1_555 1_555 1_555 yes C9 FE3 C10 98.0(1) 1_555 1_555 1_555 yes C9 FE3 C16 91.7(1) 1_555 1_555 1_555 yes C10 FE3 C16 91.2(1) 1_555 1_555 1_555 yes FE2 FE4 FE3 90.6(1) 1_555 1_555 1_555 yes FE2 FE4 FE5 60.8(1) 1_555 1_555 1_555 yes FE2 FE4 MN 60.7(1) 1_555 1_555 1_555 yes FE2 FE4 N1 45.8(1) 1_555 1_555 1_555 yes FE2 FE4 C11 135.3(1) 1_555 1_555 1_555 yes FE2 FE4 C12 125.5(1) 1_555 1_555 1_555 yes FE2 FE4 C15 53.0(1) 1_555 1_555 1_555 yes FE3 FE4 FE5 57.9(1) 1_555 1_555 1_555 yes FE3 FE4 MN 60.8(1) 1_555 1_555 1_555 yes FE3 FE4 N1 44.8(1) 1_555 1_555 1_555 yes FE3 FE4 C11 105.8(1) 1_555 1_555 1_555 yes FE3 FE4 C12 109.7(1) 1_555 1_555 1_555 yes FE3 FE4 C15 143.6(1) 1_555 1_555 1_555 yes FE5 FE4 MN 89.6(1) 1_555 1_555 1_555 yes FE5 FE4 N1 45.0(1) 1_555 1_555 1_555 yes FE5 FE4 C11 160.2(1) 1_555 1_555 1_555 yes FE5 FE4 C12 87.6(1) 1_555 1_555 1_555 yes FE5 FE4 C15 98.5(1) 1_555 1_555 1_555 yes MN FE4 N1 44.6(1) 1_555 1_555 1_555 yes MN FE4 C11 91.2(1) 1_555 1_555 1_555 yes MN FE4 C12 169.8(1) 1_555 1_555 1_555 yes MN FE4 C15 95.0(1) 1_555 1_555 1_555 yes N1 FE4 C11 132.8(1) 1_555 1_555 1_555 yes N1 FE4 C12 132.0(1) 1_555 1_555 1_555 yes N1 FE4 C15 98.7(1) 1_555 1_555 1_555 yes C11 FE4 C12 88.1(1) 1_555 1_555 1_555 yes C11 FE4 C15 101.1(1) 1_555 1_555 1_555 yes C12 FE4 C15 95.1(1) 1_555 1_555 1_555 yes FE1 FE5 FE2 61.2(1) 1_555 1_555 1_555 yes FE1 FE5 FE3 61.6(1) 1_555 1_555 1_555 yes FE1 FE5 FE4 90.8(1) 1_555 1_555 1_555 yes FE1 FE5 N1 45.8(1) 1_555 1_555 1_555 yes FE1 FE5 C13 83.2(1) 1_555 1_555 1_555 yes FE1 FE5 C14 170.2(1) 1_555 1_555 1_555 yes FE1 FE5 C16 93.2(1) 1_555 1_555 1_555 yes FE2 FE5 FE3 90.6(1) 1_555 1_555 1_555 yes FE2 FE5 FE4 58.1(1) 1_555 1_555 1_555 yes FE2 FE5 N1 44.2(1) 1_555 1_555 1_555 yes FE2 FE5 C13 103.6(1) 1_555 1_555 1_555 yes FE2 FE5 C14 115.8(1) 1_555 1_555 1_555 yes FE2 FE5 C16 141.5(1) 1_555 1_555 1_555 yes FE3 FE5 FE4 60.7(1) 1_555 1_555 1_555 yes FE3 FE5 N1 46.4(1) 1_555 1_555 1_555 yes FE3 FE5 C13 129.4(1) 1_555 1_555 1_555 yes FE3 FE5 C14 128.2(1) 1_555 1_555 1_555 yes FE3 FE5 C16 51.0(1) 1_555 1_555 1_555 yes FE4 FE5 N1 44.9(1) 1_555 1_555 1_555 yes FE4 FE5 C13 161.1(1) 1_555 1_555 1_555 yes FE4 FE5 C14 95.2(1) 1_555 1_555 1_555 yes FE4 FE5 C16 97.2(1) 1_555 1_555 1_555 yes N1 FE5 C13 126.6(1) 1_555 1_555 1_555 yes N1 FE5 C14 139.6(1) 1_555 1_555 1_555 yes N1 FE5 C16 97.3(1) 1_555 1_555 1_555 yes C13 FE5 C14 88.7(1) 1_555 1_555 1_555 yes C13 FE5 C16 101.0(1) 1_555 1_555 1_555 yes C14 FE5 C16 93.8(1) 1_555 1_555 1_555 yes FE1 MN FE2 60.5(1) 1_555 1_555 1_555 yes FE1 MN FE3 59.4(1) 1_555 1_555 1_555 yes FE1 MN FE4 89.4(1) 1_555 1_555 1_555 yes FE1 MN N1 44.6(1) 1_555 1_555 1_555 yes FE1 MN C1 158.3(1) 1_555 1_555 1_555 yes FE1 MN C2 90.4(1) 1_555 1_555 1_555 yes FE1 MN C3 102.3(1) 1_555 1_555 1_555 yes FE2 MN FE3 88.1(1) 1_555 1_555 1_555 yes FE2 MN FE4 58.1(1) 1_555 1_555 1_555 yes FE2 MN N1 44.2(1) 1_555 1_555 1_555 yes FE2 MN C1 99.1(1) 1_555 1_555 1_555 yes FE2 MN C2 107.6(1) 1_555 1_555 1_555 yes FE2 MN C3 151.5(1) 1_555 1_555 1_555 yes FE3 MN FE4 59.2(1) 1_555 1_555 1_555 yes FE3 MN N1 43.9(1) 1_555 1_555 1_555 yes FE3 MN C1 131.9(1) 1_555 1_555 1_555 yes FE3 MN C2 133.7(1) 1_555 1_555 1_555 yes FE3 MN C3 63.4(1) 1_555 1_555 1_555 yes FE4 MN N1 44.8(1) 1_555 1_555 1_555 yes FE4 MN C1 84.7(1) 1_555 1_555 1_555 yes FE4 MN C2 163.1(1) 1_555 1_555 1_555 yes FE4 MN C3 102.3(1) 1_555 1_555 1_555 yes N1 MN C1 126.3(1) 1_555 1_555 1_555 yes N1 MN C2 132.6(1) 1_555 1_555 1_555 yes N1 MN C3 107.3(1) 1_555 1_555 1_555 yes C1 MN C2 89.3(1) 1_555 1_555 1_555 yes C1 MN C3 99.3(1) 1_555 1_555 1_555 yes C2 MN C3 94.3(1) 1_555 1_555 1_555 yes FE1 N1 FE2 92.1(1) 1_555 1_555 1_555 yes FE1 N1 FE3 90.5(1) 1_555 1_555 1_555 yes FE1 N1 FE4 178.4(1) 1_555 1_555 1_555 yes FE1 N1 FE5 88.4(1) 1_555 1_555 1_555 yes FE1 N1 MN 91.0(1) 1_555 1_555 1_555 yes FE2 N1 FE3 176.2(1) 1_555 1_555 1_555 yes FE2 N1 FE4 87.6(1) 1_555 1_555 1_555 yes FE2 N1 FE5 90.7(1) 1_555 1_555 1_555 yes FE2 N1 MN 90.9(1) 1_555 1_555 1_555 yes FE3 N1 FE4 89.8(1) 1_555 1_555 1_555 yes FE3 N1 FE5 86.6(1) 1_555 1_555 1_555 yes FE3 N1 MN 91.9(1) 1_555 1_555 1_555 yes FE4 N1 FE5 90.1(1) 1_555 1_555 1_555 yes FE4 N1 MN 90.5(1) 1_555 1_555 1_555 yes FE5 N1 MN 178.4(1) 1_555 1_555 1_555 yes C101 N101 C102 109.2(2) 1_555 1_555 1_555 yes C101 N101 C103 108.9(2) 1_555 1_555 1_555 yes C101 N101 C104 110.4(2) 1_555 1_555 1_555 yes C102 N101 C103 109.1(2) 1_555 1_555 1_555 yes C102 N101 C104 107.9(2) 1_555 1_555 1_555 yes C103 N101 C104 111.4(2) 1_555 1_555 1_555 yes C201 N201 C202 108.3(2) 1_555 1_555 1_555 yes C201 N201 C203 108.5(2) 1_555 1_555 1_555 yes C201 N201 C204 107.5(2) 1_555 1_555 1_555 yes C202 N201 C203 109.1(2) 1_555 1_555 1_555 yes C202 N201 C204 111.4(2) 1_555 1_555 1_555 yes C203 N201 C204 111.7(2) 1_555 1_555 1_555 yes MN C1 O1 175.6(3) 1_555 1_555 1_555 yes MN C2 O2 176.3(2) 1_555 1_555 1_555 yes MN C3 O3 160.5(3) 1_555 1_555 1_555 yes FE1 C4 O4 177.7(3) 1_555 1_555 1_555 yes FE1 C5 O5 175.0(2) 1_555 1_555 1_555 yes FE1 C6 O6 161.9(3) 1_555 1_555 1_555 yes FE2 C7 O7 176.6(2) 1_555 1_555 1_555 yes FE2 C8 O8 176.5(3) 1_555 1_555 1_555 yes FE3 C9 O9 174.9(2) 1_555 1_555 1_555 yes FE3 C10 O10 177.6(3) 1_555 1_555 1_555 yes FE4 C11 O11 174.7(3) 1_555 1_555 1_555 yes FE4 C12 O12 173.5(2) 1_555 1_555 1_555 yes FE5 C13 O13 175.5(3) 1_555 1_555 1_555 yes FE5 C14 O14 175.7(2) 1_555 1_555 1_555 yes FE2 C15 FE4 80.0(1) 1_555 1_555 1_555 yes FE2 C15 O15 134.9(2) 1_555 1_555 1_555 yes FE4 C15 O15 145.0(2) 1_555 1_555 1_555 yes FE3 C16 FE5 81.5(1) 1_555 1_555 1_555 yes FE3 C16 O16 136.2(2) 1_555 1_555 1_555 yes FE5 C16 O16 142.3(2) 1_555 1_555 1_555 yes N101 C104 C105 113.9(2) 1_555 1_555 1_555 yes C104 C105 C106 120.7(3) 1_555 1_555 1_555 yes C104 C105 C110 120.1(2) 1_555 1_555 1_555 yes C106 C105 C110 119.2(3) 1_555 1_555 1_555 yes C105 C106 C107 120.7(3) 1_555 1_555 1_555 yes C106 C107 C108 119.7(3) 1_555 1_555 1_555 yes C107 C108 C109 119.9(3) 1_555 1_555 1_555 yes C108 C109 C110 120.9(3) 1_555 1_555 1_555 yes C105 C110 C109 119.6(3) 1_555 1_555 1_555 yes N201 C204 C205 114.1(2) 1_555 1_555 1_555 yes C204 C205 C206 121.2(2) 1_555 1_555 1_555 yes C204 C205 C210 119.0(2) 1_555 1_555 1_555 yes C206 C205 C210 119.9(2) 1_555 1_555 1_555 yes C205 C206 C207 119.4(2) 1_555 1_555 1_555 yes C206 C207 C208 119.9(3) 1_555 1_555 1_555 yes C207 C208 C209 121.3(3) 1_555 1_555 1_555 yes C208 C209 C210 118.9(3) 1_555 1_555 1_555 yes C205 C210 C209 120.5(2) 1_555 1_555 1_555 yes _publ_section_references ; Burla, M.C, Camalli, M., Cascarano, G., Giacovazzo, C., Polidori, G., Spagna, R., and Viterbo D. (1988). SIR88. Program for the solution of crystal structures. ; 1 # END data_compound_[PPh4]2 2 C4H8O _database_code_CSD 155802 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C66 H48 Fe6 N2 O16 P2' _chemical_formula_weight 1522.15 _computing_data_collection 'SMART (Bruker)' _computing_cell_refinement 'SMART (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _computing_molecular_graphics 'The Personal SDP (1991)' _computing_publication_material 'The Personal SDP (1991)' _cell_length_a 11.887(1) _cell_length_b 12.549(1) _cell_length_c 23.621(2) _cell_angle_alpha 90.73(1) _cell_angle_beta 93.89(1) _cell_angle_gamma 106.59(1) _cell_volume 3367.2(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_measurement_reflns_used 89 _cell_measurement_theta_min 3 _cell_measurement_theta_max 23 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,-y,-z' _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.390 _exptl_crystal_size_mid 0.340 _exptl_crystal_size_min 0.110 _exptl_crystal_density_diffrn 1.501 _exptl_crystal_F_000 1544 _exptl_absorpt_coefficient_mu 1.37 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.785 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo-K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_detector 'SMART CCD area detector' _diffrn_measurement_device 'SMART (Bruker)' _diffrn_measurement_method 'omega' _diffrn_standards_number 297 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 38085 _diffrn_reflns_number_independent 14927 _R_int 0.0223 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 26.00 _total_number_of_frames 2450 _time_per_frame_seconds 20 _frame_width_degrees 0.30 _detector_sample_distance_cm 5.00 _diffrn_reflns_reduction_process 'SAINT' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source FE 0 12 0.3010 0.8450 'International Tables Vol IV Table 2.2A' P 0 4 0.0900 0.0950 'International Tables Vol IV Table 2.2A' O 0 32 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 4 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 132 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 96 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol FE1 0.50610(4) -0.36123(4) 0.27770(2) 1.00 0.0658(2) Uani FE FE2 0.34717(4) -0.26330(3) 0.29833(2) 1.00 0.0693(2) Uani FE FE3 0.32288(4) -0.46091(4) 0.34180(2) 1.00 0.0749(2) Uani FE FE4 0.33745(4) -0.54811(3) 0.24456(2) 1.00 0.0620(2) Uani FE FE5 0.35498(4) -0.35476(3) 0.19378(2) 1.00 0.0750(2) Uani FE FE6 0.17652(3) -0.43964(3) 0.25463(2) 1.00 0.0659(2) Uani FE P1 0.12974(6) -0.15876(6) 0.55552(3) 1.00 0.0534(3) Uani P P2 0.18364(7) -0.01644(6) -0.09337(3) 1.00 0.0607(3) Uani P O1 0.7382(2) -0.3777(3) 0.3034(2) 1.00 0.176(2) Uani O O2 0.3301(3) -0.0439(2) 0.2734(1) 1.00 0.149(2) Uani O O3 0.3126(3) -0.2339(2) 0.4176(1) 1.00 0.166(1) Uani O O4 0.1141(2) -0.5352(2) 0.4047(1) 1.00 0.199(1) Uani O O5 0.4960(2) -0.4377(3) 0.4377(1) 1.00 0.146(2) Uani O O6 0.1857(3) -0.7377(3) 0.1809(1) 1.00 0.122(2) Uani O O7 0.5450(2) -0.6171(2) 0.2250(1) 1.00 0.204(1) Uani O O8 0.3566(3) -0.5030(2) 0.0976(1) 1.00 0.144(2) Uani O O9 0.3588(2) -0.1607(2) 0.1276(1) 1.00 0.202(1) Uani O O10 0.0919(2) -0.4091(2) 0.13835(9) 1.00 0.087(1) Uani O O11 0.0504(2) -0.2941(2) 0.3040(1) 1.00 0.198(1) Uani O O12 -0.0161(3) -0.6420(3) 0.2538(2) 1.00 0.160(2) Uani O O13 0.6133(2) -0.2582(2) 0.1760(1) 1.00 0.123(1) Uani O O14 0.5960(2) -0.1449(2) 0.3404(1) 1.00 0.082(1) Uani O O15 0.3117(2) -0.7019(2) 0.3412(1) 1.00 0.127(1) Uani O O81 0.2984(4) -0.3745(3) -0.0754(2) 1.00 0.174(3) Uani O N1 0.6420(2) -0.3710(2) 0.2946(1) 1.00 0.107(2) Uani N N2 0.3403(2) -0.4046(2) 0.26873(8) 1.00 0.0481(8) Uani N C2 0.3370(3) -0.1334(3) 0.2827(1) 1.00 0.090(2) Uani C C3 0.3238(3) -0.2600(3) 0.3720(1) 1.00 0.107(2) Uani C C4 0.1958(3) -0.5043(3) 0.3792(1) 1.00 0.115(2) Uani C C5 0.4290(3) -0.4475(3) 0.3988(1) 1.00 0.098(2) Uani C C6 0.2466(4) -0.6598(3) 0.2064(2) 1.00 0.087(2) Uani C C7 0.4678(3) -0.5818(3) 0.2337(2) 1.00 0.146(2) Uani C C8 0.3545(3) -0.4506(3) 0.1379(1) 1.00 0.092(2) Uani C C9 0.3551(3) -0.2378(3) 0.1543(1) 1.00 0.107(2) Uani C C10 0.1496(3) -0.4107(2) 0.1804(1) 1.00 0.072(1) Uani C C11 0.1114(3) -0.3434(3) 0.2863(1) 1.00 0.149(2) Uani C C12 0.0606(3) -0.5613(3) 0.2548(2) 1.00 0.115(2) Uani C C13 0.5361(3) -0.3017(3) 0.2032(1) 1.00 0.083(1) Uani C C14 0.5214(3) -0.2162(3) 0.3165(1) 1.00 0.074(2) Uani C C15 0.3194(3) -0.6173(2) 0.3203(1) 1.00 0.079(1) Uani C C21 0.2186(2) -0.0606(2) 0.5100(1) 1.00 0.061(1) Uani C C22 0.1788(2) -0.0518(2) 0.4536(1) 1.00 0.074(1) Uani C C23 0.2507(3) 0.0243(3) 0.4196(1) 1.00 0.115(2) Uani C C24 0.3584(3) 0.0913(3) 0.4409(2) 1.00 0.121(2) Uani C C25 0.3975(3) 0.0828(3) 0.4963(2) 1.00 0.087(2) Uani C C26 0.3289(3) 0.0070(2) 0.5313(1) 1.00 0.070(1) Uani C C27 0.2206(2) -0.2395(2) 0.5866(1) 1.00 0.057(1) Uani C C28 0.2992(3) -0.2693(2) 0.5533(1) 1.00 0.083(1) Uani C C29 0.3697(3) -0.3329(2) 0.5763(1) 1.00 0.090(1) Uani C C30 0.3617(3) -0.3656(2) 0.6311(1) 1.00 0.088(2) Uani C C31 0.2823(3) -0.3370(3) 0.6642(1) 1.00 0.123(2) Uani C C32 0.2120(3) -0.2734(3) 0.6422(1) 1.00 0.100(1) Uani C C33 0.0032(2) -0.2461(2) 0.5143(1) 1.00 0.056(1) Uani C C34 -0.1029(3) -0.2223(2) 0.5132(1) 1.00 0.071(2) Uani C C35 -0.1988(3) -0.2863(3) 0.4795(2) 1.00 0.084(2) Uani C C36 -0.1882(3) -0.3730(3) 0.4464(2) 1.00 0.076(2) Uani C C37 -0.0820(3) -0.3982(3) 0.4474(2) 1.00 0.081(2) Uani C C38 0.0143(3) -0.3352(3) 0.4813(1) 1.00 0.068(1) Uani C C39 0.0791(2) -0.0867(2) 0.6105(1) 1.00 0.057(1) Uani C C40 0.1201(2) 0.0281(2) 0.6179(1) 1.00 0.065(1) Uani C C41 0.0792(3) 0.0808(3) 0.6613(1) 1.00 0.080(2) Uani C C42 -0.0001(3) 0.0208(3) 0.6960(1) 1.00 0.096(2) Uani C C43 -0.0411(3) -0.0929(3) 0.6891(1) 1.00 0.115(2) Uani C C44 -0.0038(3) -0.1485(3) 0.6462(1) 1.00 0.088(1) Uani C C51 0.0717(2) 0.0414(2) -0.1247(1) 1.00 0.060(1) Uani C C52 0.1077(3) 0.1477(2) -0.1461(1) 1.00 0.076(1) Uani C C53 0.0245(3) 0.1934(3) -0.1713(1) 1.00 0.087(2) Uani C C54 -0.0925(3) 0.1363(3) -0.1742(1) 1.00 0.088(2) Uani C C55 -0.1290(3) 0.0316(3) -0.1525(1) 1.00 0.080(2) Uani C C56 -0.0468(3) -0.0168(2) -0.1275(1) 1.00 0.068(1) Uani C C57 0.2748(3) 0.0866(2) -0.0434(1) 1.00 0.059(1) Uani C C58 0.2207(3) 0.1381(3) -0.0055(1) 1.00 0.076(2) Uani C C59 0.2876(3) 0.2156(3) 0.0355(2) 1.00 0.092(2) Uani C C60 0.4072(4) 0.2407(3) 0.0375(2) 1.00 0.093(2) Uani C C61 0.4631(3) 0.1936(4) -0.0006(2) 1.00 0.095(2) Uani C C62 0.3970(3) 0.1153(3) -0.0419(2) 1.00 0.088(2) Uani C C63 0.2688(3) -0.0513(2) -0.1475(1) 1.00 0.074(1) Uani C C64 0.3441(3) -0.1143(3) -0.1321(2) 1.00 0.148(2) Uani C C65 0.4141(4) -0.1403(3) -0.1716(2) 1.00 0.183(2) Uani C C66 0.4046(4) -0.1070(3) -0.2260(2) 1.00 0.154(2) Uani C C67 0.3293(4) -0.0466(3) -0.2422(2) 1.00 0.147(2) Uani C C68 0.2606(3) -0.0171(3) -0.2024(1) 1.00 0.106(2) Uani C C69 0.1186(2) -0.1419(2) -0.0573(1) 1.00 0.072(1) Uani C C70 0.1356(3) -0.1475(3) 0.0012(1) 1.00 0.101(2) Uani C C71 0.0849(4) -0.2446(3) 0.0276(2) 1.00 0.139(2) Uani C C72 0.0161(4) -0.3359(3) -0.0034(2) 1.00 0.156(2) Uani C C73 -0.0021(3) -0.3318(3) -0.0619(2) 1.00 0.106(2) Uani C C74 0.0508(3) -0.2345(3) -0.0896(1) 1.00 0.084(2) Uani C C82 0.3014(7) -0.4616(6) -0.0390(3) 1.00 0.232(5) Uani C C83 0.2912(8) -0.5612(6) -0.0755(4) 1.00 0.422(7) Uani C C84 0.2496(7) -0.5331(5) -0.1291(4) 1.00 0.279(6) Uani C C85 0.2437(5) -0.4251(5) -0.1259(3) 1.00 0.192(4) Uani C H22 0.1023(0) -0.0980(0) 0.4385(0) 1.00 0.0655(0) Uiso H H23 0.2243(0) 0.0302(0) 0.3803(0) 1.00 0.0873(0) Uiso H H24 0.4070(0) 0.1448(0) 0.4168(0) 1.00 0.0963(0) Uiso H H25 0.4737(0) 0.1303(0) 0.5111(0) 1.00 0.0862(0) Uiso H H26 0.3571(0) 0.0008(0) 0.5703(0) 1.00 0.0708(0) Uiso H H28 0.3055(0) -0.2462(0) 0.5143(0) 1.00 0.0699(0) Uiso H H29 0.4247(0) -0.3539(0) 0.5531(0) 1.00 0.0799(0) Uiso H H30 0.4115(0) -0.4088(0) 0.6469(0) 1.00 0.0837(0) Uiso H H31 0.2755(0) -0.3615(0) 0.7029(0) 1.00 0.0979(0) Uiso H H32 0.1571(0) -0.2528(0) 0.6657(0) 1.00 0.0812(0) Uiso H H34 -0.1106(0) -0.1604(0) 0.5361(0) 1.00 0.0826(0) Uiso H H35 -0.2737(0) -0.2698(0) 0.4794(0) 1.00 0.1059(0) Uiso H H36 -0.2552(0) -0.4167(0) 0.4223(0) 1.00 0.1011(0) Uiso H H37 -0.0751(0) -0.4601(0) 0.4243(0) 1.00 0.0995(0) Uiso H H38 0.0887(0) -0.3528(0) 0.4822(0) 1.00 0.0785(0) Uiso H H40 0.1766(0) 0.0715(0) 0.5932(0) 1.00 0.0694(0) Uiso H H41 0.1079(0) 0.1610(0) 0.6667(0) 1.00 0.0933(0) Uiso H H42 -0.0280(0) 0.0585(0) 0.7258(0) 1.00 0.0997(0) Uiso H H43 -0.0969(0) -0.1350(0) 0.7145(0) 1.00 0.0969(0) Uiso H H44 -0.0344(0) -0.2287(0) 0.6410(0) 1.00 0.0771(0) Uiso H H52 0.1904(0) 0.1894(0) -0.1434(0) 1.00 0.0729(0) Uiso H H53 0.0494(0) 0.2667(0) -0.1870(0) 1.00 0.0827(0) Uiso H H54 -0.1501(0) 0.1696(0) -0.1916(0) 1.00 0.0812(0) Uiso H H55 -0.2121(0) -0.0086(0) -0.1547(0) 1.00 0.0848(0) Uiso H H56 -0.0723(0) -0.0906(0) -0.1122(0) 1.00 0.0717(0) Uiso H H58 0.1355(0) 0.1200(0) -0.0076(0) 1.00 0.0838(0) Uiso H H59 0.2497(0) 0.2509(0) 0.0622(0) 1.00 0.1073(0) Uiso H H60 0.4542(0) 0.2931(0) 0.0665(0) 1.00 0.1266(0) Uiso H H61 0.5484(0) 0.2147(0) 0.0011(0) 1.00 0.1299(0) Uiso H H62 0.4358(0) 0.0817(0) -0.0688(0) 1.00 0.0983(0) Uiso H H64 0.3477(0) -0.1402(0) -0.0936(0) 1.00 0.1087(0) Uiso H H65 0.4692(0) -0.1817(0) -0.1606(0) 1.00 0.1344(0) Uiso H H66 0.4525(0) -0.1266(0) -0.2538(0) 1.00 0.1298(0) Uiso H H67 0.3235(0) -0.0244(0) -0.2812(0) 1.00 0.1219(0) Uiso H H68 0.2079(0) 0.0268(0) -0.2133(0) 1.00 0.0919(0) Uiso H H70 0.1832(0) -0.0829(0) 0.0235(0) 1.00 0.0879(0) Uiso H H71 0.0978(0) -0.2486(0) 0.0684(0) 1.00 0.1154(0) Uiso H H72 -0.0201(0) -0.4038(0) 0.0156(0) 1.00 0.1201(0) Uiso H H73 -0.0514(0) -0.3964(0) -0.0835(0) 1.00 0.1085(0) Uiso H H74 0.0405(0) -0.2314(0) -0.1306(0) 1.00 0.0874(0) Uiso H H821 0.2362(0) -0.4756(0) -0.0148(0) 1.00 0.2602(0) Uiso H H822 0.3751(0) -0.4425(0) -0.0156(0) 1.00 0.2602(0) Uiso H H831 0.2357(0) -0.6263(0) -0.0615(0) 1.00 0.3266(0) Uiso H H832 0.3671(0) -0.5750(0) -0.0774(0) 1.00 0.3266(0) Uiso H H841 0.1719(0) -0.5829(0) -0.1397(0) 1.00 0.2770(0) Uiso H H842 0.3031(0) -0.5396(0) -0.1574(0) 1.00 0.2770(0) Uiso H H851 0.2825(0) -0.3843(0) -0.1572(0) 1.00 0.1958(0) Uiso H H852 0.1619(0) -0.4253(0) -0.1283(0) 1.00 0.1958(0) Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol FE1 0.0463(2) 0.0675(3) 0.0618(3) 0.0068(2) 0.0040(2) -0.0006(2) FE FE2 0.0808(3) 0.0505(2) 0.0478(2) 0.0174(2) 0.0077(2) -0.0103(2) FE FE3 0.0559(2) 0.0758(3) 0.0420(2) 0.0186(2) 0.0049(2) 0.0126(2) FE FE4 0.0556(2) 0.0459(2) 0.0627(3) 0.0177(2) -0.0011(2) -0.0059(2) FE FE5 0.0783(3) 0.0560(2) 0.0381(2) 0.0221(2) 0.0113(2) 0.0037(2) FE FE6 0.0457(2) 0.0590(2) 0.0534(2) 0.0180(2) 0.0023(2) 0.0072(2) FE P1 0.0488(4) 0.0425(3) 0.0448(4) 0.0144(3) 0.0020(3) -0.0022(3) P P2 0.0570(4) 0.0482(4) 0.0501(4) 0.0140(3) 0.0017(4) -0.0004(3) P O1 0.069(1) 0.163(2) 0.221(3) 0.044(1) -0.028(2) 0.033(2) O O2 0.147(2) 0.073(1) 0.165(3) 0.038(1) -0.017(2) 0.017(2) O O3 0.195(2) 0.120(2) 0.055(1) 0.074(1) 0.026(1) -0.009(1) O O4 0.116(2) 0.132(2) 0.130(2) 0.051(1) 0.079(1) 0.056(2) O O5 0.134(2) 0.174(2) 0.083(2) 0.068(2) -0.045(1) -0.009(2) O O6 0.211(3) 0.109(2) 0.137(2) -0.022(2) -0.062(2) -0.033(2) O O7 0.129(2) 0.180(2) 0.126(2) 0.108(1) 0.023(2) 0.005(2) O O8 0.173(2) 0.129(2) 0.069(1) 0.049(2) 0.015(2) -0.036(1) O O9 0.111(2) 0.115(2) 0.167(2) 0.045(1) 0.046(2) 0.089(1) O O10 0.082(1) 0.083(1) 0.067(1) 0.021(1) -0.020(1) 0.011(1) O O11 0.130(2) 0.162(2) 0.123(2) 0.100(1) 0.033(2) 0.007(2) O O12 0.119(2) 0.137(2) 0.194(3) -0.053(2) 0.002(2) 0.058(2) O O13 0.070(1) 0.117(2) 0.096(2) 0.009(1) 0.035(1) 0.022(1) O O14 0.091(2) 0.093(2) 0.103(2) -0.010(1) -0.016(2) -0.031(1) O O15 0.131(2) 0.066(1) 0.096(2) 0.032(1) 0.007(1) 0.027(1) O O81 0.193(3) 0.141(3) 0.186(3) 0.016(3) -0.047(3) 0.003(3) O N1 0.062(2) 0.101(2) 0.113(2) 0.018(1) -0.007(2) 0.017(2) N N2 0.043(1) 0.043(1) 0.037(1) 0.0114(9) 0.0041(9) -0.0030(9) N C2 0.087(2) 0.067(2) 0.079(2) 0.018(2) -0.005(2) 0.007(2) C C3 0.100(2) 0.099(2) 0.055(2) 0.038(2) 0.012(2) -0.004(2) C C4 0.088(2) 0.072(2) 0.076(2) 0.037(1) 0.026(2) 0.023(2) C C5 0.089(2) 0.089(2) 0.064(2) 0.040(2) -0.010(2) 0.000(2) C C6 0.119(3) 0.075(2) 0.073(2) 0.002(2) -0.020(2) -0.006(2) C C7 0.100(2) 0.128(2) 0.079(2) 0.073(2) 0.016(2) 0.014(2) C C8 0.085(2) 0.097(2) 0.063(2) 0.023(2) 0.006(2) -0.019(2) C C9 0.062(2) 0.085(2) 0.084(2) 0.023(2) 0.021(2) 0.027(2) C C10 0.070(2) 0.047(1) 0.061(2) 0.021(1) 0.000(2) 0.003(1) C C11 0.119(2) 0.121(2) 0.068(2) 0.073(2) 0.017(2) 0.018(2) C C12 0.079(2) 0.099(2) 0.099(2) 0.004(2) 0.006(2) 0.040(2) C C13 0.061(2) 0.070(2) 0.067(2) 0.014(1) 0.016(2) 0.004(2) C C14 0.078(2) 0.069(2) 0.065(2) 0.003(2) -0.002(2) -0.004(2) C C15 0.065(2) 0.061(2) 0.069(2) 0.019(1) 0.002(2) 0.007(2) C C21 0.053(1) 0.044(1) 0.048(1) 0.019(1) 0.007(1) 0.000(1) C C22 0.061(2) 0.060(2) 0.054(2) 0.024(1) 0.005(1) 0.004(1) C C23 0.092(2) 0.089(2) 0.059(2) 0.042(2) 0.019(2) 0.022(2) C C24 0.082(2) 0.076(2) 0.099(2) 0.025(2) 0.035(2) 0.026(2) C C25 0.063(2) 0.065(2) 0.093(2) 0.010(2) 0.013(2) 0.001(2) C C26 0.060(2) 0.059(2) 0.064(2) 0.013(1) 0.005(2) -0.001(2) C C27 0.048(1) 0.043(1) 0.053(2) 0.013(1) 0.002(1) 0.001(1) C C28 0.065(2) 0.063(2) 0.060(2) 0.027(1) 0.012(1) 0.006(1) C C29 0.067(2) 0.060(2) 0.087(2) 0.028(1) 0.009(2) 0.003(2) C C30 0.078(2) 0.066(2) 0.079(2) 0.032(1) -0.010(2) 0.004(2) C C31 0.114(2) 0.096(2) 0.062(2) 0.057(2) 0.001(2) 0.014(2) C C32 0.087(2) 0.082(2) 0.055(2) 0.043(1) 0.007(2) 0.007(2) C C33 0.055(2) 0.040(1) 0.051(2) 0.010(1) 0.003(1) -0.001(1) C C34 0.060(2) 0.057(2) 0.097(2) 0.020(1) -0.012(2) -0.021(2) C C35 0.067(2) 0.071(2) 0.133(3) 0.022(2) -0.028(2) -0.026(2) C C36 0.075(2) 0.072(2) 0.105(3) 0.011(2) -0.026(2) -0.020(2) C C37 0.090(2) 0.067(2) 0.095(2) 0.015(2) -0.007(2) -0.032(2) C C38 0.066(2) 0.064(2) 0.070(2) 0.014(1) 0.000(2) -0.021(2) C C39 0.049(1) 0.053(1) 0.048(2) 0.017(1) 0.001(1) -0.006(1) C C40 0.058(2) 0.055(2) 0.067(2) 0.016(1) 0.001(1) -0.014(1) C C41 0.081(2) 0.074(2) 0.086(2) 0.020(2) 0.001(2) -0.037(2) C C42 0.088(2) 0.108(2) 0.067(2) 0.034(2) 0.005(2) -0.036(2) C C43 0.084(2) 0.119(3) 0.056(2) 0.036(2) 0.023(2) 0.004(2) C C44 0.070(2) 0.071(2) 0.062(2) 0.022(1) 0.017(2) 0.004(2) C C51 0.054(2) 0.056(2) 0.049(2) 0.017(1) -0.002(1) -0.006(1) C C52 0.064(2) 0.052(2) 0.074(2) 0.018(1) 0.002(2) 0.006(2) C C53 0.077(2) 0.063(2) 0.077(2) 0.023(1) 0.000(2) 0.006(2) C C54 0.077(2) 0.078(2) 0.064(2) 0.035(1) 0.000(2) -0.007(2) C C55 0.054(2) 0.085(2) 0.079(2) 0.016(2) -0.001(2) -0.007(2) C C56 0.059(2) 0.061(2) 0.063(2) 0.013(1) 0.001(2) -0.005(2) C C57 0.060(2) 0.049(2) 0.059(2) 0.007(1) -0.005(1) -0.002(1) C C58 0.076(2) 0.069(2) 0.067(2) 0.011(2) 0.003(2) -0.013(2) C C59 0.105(3) 0.083(2) 0.080(2) 0.012(2) -0.001(2) -0.022(2) C C60 0.109(3) 0.109(3) 0.090(3) 0.005(2) -0.020(2) -0.034(2) C C61 0.062(2) 0.132(3) 0.126(3) 0.005(2) -0.022(2) -0.033(3) C C62 0.062(2) 0.099(2) 0.089(2) 0.017(2) -0.004(2) -0.017(2) C C63 0.067(2) 0.052(2) 0.062(2) 0.014(1) 0.010(2) 0.003(1) C C64 0.119(2) 0.105(2) 0.085(2) 0.068(2) 0.026(2) 0.011(2) C C65 0.141(3) 0.119(3) 0.121(3) 0.079(2) 0.042(2) 0.011(2) C C66 0.133(3) 0.085(2) 0.125(3) 0.025(2) 0.072(2) -0.005(2) C C67 0.155(3) 0.095(3) 0.074(2) 0.036(2) 0.047(2) 0.007(2) C C68 0.107(2) 0.074(2) 0.063(2) 0.030(2) 0.016(2) 0.007(2) C C69 0.067(2) 0.050(2) 0.058(2) 0.019(1) 0.006(1) 0.003(1) C C70 0.110(2) 0.063(2) 0.059(2) 0.027(2) 0.016(2) 0.009(2) C C71 0.159(3) 0.074(2) 0.074(2) 0.036(2) 0.033(2) 0.014(2) C C72 0.138(3) 0.070(2) 0.115(3) 0.034(2) 0.056(2) 0.027(2) C C73 0.101(3) 0.053(2) 0.124(3) 0.012(2) 0.016(2) -0.004(2) C C74 0.090(2) 0.053(2) 0.078(2) 0.011(2) 0.004(2) 0.001(2) C C82 0.228(7) 0.203(6) 0.191(5) -0.024(5) -0.021(5) 0.079(4) C C83 0.372(9) 0.164(5) 0.35(1) 0.112(5) 0.106(8) 0.088(6) C C84 0.302(8) 0.105(4) 0.316(9) 0.053(4) 0.052(7) -0.035(5) C C85 0.169(4) 0.165(4) 0.186(5) 0.071(3) -0.014(4) -0.037(4) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0400 ; _refine_ls_structure_factor_coef 'Fsqd' _refine_ls_matrix_type 'full' _refine_ls_weighting_scheme 'calc' _refine_ls_hydrogen_treatment 'noref' _refine_ls_number_reflns 14927 _refine_ls_number_parameters 829 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.061 _refine_ls_R_factor_obs 0.061 _refine_ls_wR_factor_obs 0.101 _refine_ls_shift/esd_max 0.063 _refine_ls_shift/esd_mean 0.012 _refine_ls_goodness_of_fit_all 1.039 _refine_ls_goodness_of_fit_obs 1.039 _conventional_R1_(I>2\s(I))_(8781_reflections) 0.054 _refine_diff_density_max 1.118 _refine_diff_density_min -.760 _refine_diff_density_esd 0.135 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag FE1 FE2 2.599(1) 1_555 1_555 yes FE1 FE3 2.746(1) 1_555 1_555 yes FE1 FE4 2.681(1) 1_555 1_555 yes FE1 FE5 2.601(1) 1_555 1_555 yes FE1 N1 1.676(3) 1_555 1_555 yes FE1 N2 1.885(2) 1_555 1_555 yes FE1 C13 1.935(3) 1_555 1_555 yes FE1 C14 1.983(3) 1_555 1_555 yes FE2 FE3 2.643(1) 1_555 1_555 yes FE2 FE5 2.728(1) 1_555 1_555 yes FE2 FE6 2.678(1) 1_555 1_555 yes FE2 N2 1.875(2) 1_555 1_555 yes FE2 C2 1.712(4) 1_555 1_555 yes FE2 C3 1.783(3) 1_555 1_555 yes FE2 C14 2.000(3) 1_555 1_555 yes FE3 FE4 2.569(1) 1_555 1_555 yes FE3 FE6 2.670(1) 1_555 1_555 yes FE3 N2 1.876(2) 1_555 1_555 yes FE3 C4 1.756(3) 1_555 1_555 yes FE3 C5 1.753(3) 1_555 1_555 yes FE3 C15 2.009(3) 1_555 1_555 yes FE4 FE5 2.681(1) 1_555 1_555 yes FE4 FE6 2.666(1) 1_555 1_555 yes FE4 N2 1.873(2) 1_555 1_555 yes FE4 C6 1.708(3) 1_555 1_555 yes FE4 C7 1.752(4) 1_555 1_555 yes FE4 C15 1.995(3) 1_555 1_555 yes FE5 FE6 2.620(1) 1_555 1_555 yes FE5 N2 1.888(2) 1_555 1_555 yes FE5 C8 1.773(4) 1_555 1_555 yes FE5 C9 1.749(4) 1_555 1_555 yes FE5 C13 2.060(3) 1_555 1_555 yes FE6 N2 1.875(2) 1_555 1_555 yes FE6 C10 1.821(3) 1_555 1_555 yes FE6 C11 1.791(4) 1_555 1_555 yes FE6 C12 1.741(3) 1_555 1_555 yes P1 C21 1.798(3) 1_555 1_555 yes P1 C27 1.808(3) 1_555 1_555 yes P1 C33 1.802(2) 1_555 1_555 yes P1 C39 1.804(3) 1_555 1_555 yes P2 C51 1.810(3) 1_555 1_555 yes P2 C57 1.796(3) 1_555 1_555 yes P2 C63 1.807(3) 1_555 1_555 yes P2 C69 1.798(3) 1_555 1_555 yes O1 N1 1.175(4) 1_555 1_555 yes O2 C2 1.172(5) 1_555 1_555 yes O3 C3 1.149(4) 1_555 1_555 yes O4 C4 1.152(4) 1_555 1_555 yes O5 C5 1.156(4) 1_555 1_555 yes O6 C6 1.167(4) 1_555 1_555 yes O7 C7 1.156(5) 1_555 1_555 yes O8 C8 1.156(4) 1_555 1_555 yes O9 C9 1.153(4) 1_555 1_555 yes O10 C10 1.171(4) 1_555 1_555 yes O11 C11 1.172(5) 1_555 1_555 yes O12 C12 1.152(4) 1_555 1_555 yes O13 C13 1.164(4) 1_555 1_555 yes O14 C14 1.170(4) 1_555 1_555 yes O15 C15 1.160(4) 1_555 1_555 yes O81 C82 1.407(8) 1_555 1_555 yes O81 C85 1.375(7) 1_555 1_555 yes C21 C22 1.399(4) 1_555 1_555 yes C21 C26 1.398(3) 1_555 1_555 yes C22 C23 1.391(4) 1_555 1_555 yes C23 C24 1.374(4) 1_555 1_555 yes C24 C25 1.375(5) 1_555 1_555 yes C25 C26 1.387(4) 1_555 1_555 yes C27 C28 1.387(4) 1_555 1_555 yes C27 C32 1.386(4) 1_555 1_555 yes C28 C29 1.403(5) 1_555 1_555 yes C29 C30 1.364(5) 1_555 1_555 yes C30 C31 1.384(5) 1_555 1_555 yes C31 C32 1.392(5) 1_555 1_555 yes C33 C34 1.376(5) 1_555 1_555 yes C33 C38 1.395(4) 1_555 1_555 yes C34 C35 1.383(4) 1_555 1_555 yes C35 C36 1.371(5) 1_555 1_555 yes C36 C37 1.385(6) 1_555 1_555 yes C37 C38 1.386(4) 1_555 1_555 yes C39 C40 1.387(4) 1_555 1_555 yes C39 C44 1.407(4) 1_555 1_555 yes C40 C41 1.400(5) 1_555 1_555 yes C41 C42 1.357(5) 1_555 1_555 yes C42 C43 1.374(5) 1_555 1_555 yes C43 C44 1.388(5) 1_555 1_555 yes C51 C52 1.393(4) 1_555 1_555 yes C51 C56 1.386(4) 1_555 1_555 yes C52 C53 1.383(5) 1_555 1_555 yes C53 C54 1.367(4) 1_555 1_555 yes C54 C55 1.377(5) 1_555 1_555 yes C55 C56 1.394(5) 1_555 1_555 yes C57 C58 1.391(5) 1_555 1_555 yes C57 C62 1.391(4) 1_555 1_555 yes C58 C59 1.395(4) 1_555 1_555 yes C59 C60 1.364(6) 1_555 1_555 yes C60 C61 1.373(7) 1_555 1_555 yes C61 C62 1.402(5) 1_555 1_555 yes C63 C64 1.388(5) 1_555 1_555 yes C63 C68 1.376(4) 1_555 1_555 yes C64 C65 1.386(6) 1_555 1_555 yes C65 C66 1.363(6) 1_555 1_555 yes C66 C67 1.368(7) 1_555 1_555 yes C67 C68 1.399(6) 1_555 1_555 yes C69 C70 1.389(4) 1_555 1_555 yes C69 C74 1.393(4) 1_555 1_555 yes C70 C71 1.374(5) 1_555 1_555 yes C71 C72 1.372(5) 1_555 1_555 yes C72 C73 1.387(6) 1_555 1_555 yes C73 C74 1.397(5) 1_555 1_555 yes C82 C83 1.481(11) 1_555 1_555 yes C83 C84 1.416(12) 1_555 1_555 yes C84 C85 1.379(9) 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag FE2 FE1 FE3 59.2(1) 1_555 1_555 1_555 yes FE2 FE1 FE4 90.4(1) 1_555 1_555 1_555 yes FE2 FE1 FE5 63.3(1) 1_555 1_555 1_555 yes FE2 FE1 N1 146.9(1) 1_555 1_555 1_555 yes FE2 FE1 N2 46.1(1) 1_555 1_555 1_555 yes FE2 FE1 C13 96.3(1) 1_555 1_555 1_555 yes FE2 FE1 C14 49.6(1) 1_555 1_555 1_555 yes FE3 FE1 FE4 56.5(1) 1_555 1_555 1_555 yes FE3 FE1 FE5 89.4(1) 1_555 1_555 1_555 yes FE3 FE1 N1 120.8(1) 1_555 1_555 1_555 yes FE3 FE1 N2 43.0(1) 1_555 1_555 1_555 yes FE3 FE1 C13 140.9(1) 1_555 1_555 1_555 yes FE3 FE1 C14 89.9(1) 1_555 1_555 1_555 yes FE4 FE1 FE5 61.0(1) 1_555 1_555 1_555 yes FE4 FE1 N1 117.9(1) 1_555 1_555 1_555 yes FE4 FE1 N2 44.3(1) 1_555 1_555 1_555 yes FE4 FE1 C13 97.6(1) 1_555 1_555 1_555 yes FE4 FE1 C14 138.9(1) 1_555 1_555 1_555 yes FE5 FE1 N1 144.3(1) 1_555 1_555 1_555 yes FE5 FE1 N2 46.4(1) 1_555 1_555 1_555 yes FE5 FE1 C13 51.5(1) 1_555 1_555 1_555 yes FE5 FE1 C14 99.9(1) 1_555 1_555 1_555 yes N1 FE1 N2 158.5(1) 1_555 1_555 1_555 yes N1 FE1 C13 96.6(1) 1_555 1_555 1_555 yes N1 FE1 C14 98.8(1) 1_555 1_555 1_555 yes N2 FE1 C13 97.9(1) 1_555 1_555 1_555 yes N2 FE1 C14 95.4(1) 1_555 1_555 1_555 yes C13 FE1 C14 95.7(1) 1_555 1_555 1_555 yes FE1 FE2 FE3 63.2(1) 1_555 1_555 1_555 yes FE1 FE2 FE5 58.4(1) 1_555 1_555 1_555 yes FE1 FE2 FE6 90.8(1) 1_555 1_555 1_555 yes FE1 FE2 N2 46.4(1) 1_555 1_555 1_555 yes FE1 FE2 C2 131.1(1) 1_555 1_555 1_555 yes FE1 FE2 C3 112.2(1) 1_555 1_555 1_555 yes FE1 FE2 C14 49.0(1) 1_555 1_555 1_555 yes FE3 FE2 FE5 88.9(1) 1_555 1_555 1_555 yes FE3 FE2 FE6 60.2(1) 1_555 1_555 1_555 yes FE3 FE2 N2 45.2(1) 1_555 1_555 1_555 yes FE3 FE2 C2 165.0(1) 1_555 1_555 1_555 yes FE3 FE2 C3 69.1(1) 1_555 1_555 1_555 yes FE3 FE2 C14 92.6(1) 1_555 1_555 1_555 yes FE5 FE2 FE6 58.0(1) 1_555 1_555 1_555 yes FE5 FE2 N2 43.7(1) 1_555 1_555 1_555 yes FE5 FE2 C2 102.7(1) 1_555 1_555 1_555 yes FE5 FE2 C3 157.5(1) 1_555 1_555 1_555 yes FE5 FE2 C14 95.4(1) 1_555 1_555 1_555 yes FE6 FE2 N2 44.4(1) 1_555 1_555 1_555 yes FE6 FE2 C2 118.1(1) 1_555 1_555 1_555 yes FE6 FE2 C3 104.7(1) 1_555 1_555 1_555 yes FE6 FE2 C14 139.6(1) 1_555 1_555 1_555 yes N2 FE2 C2 145.5(1) 1_555 1_555 1_555 yes N2 FE2 C3 114.2(1) 1_555 1_555 1_555 yes N2 FE2 C14 95.2(1) 1_555 1_555 1_555 yes C2 FE2 C3 98.3(2) 1_555 1_555 1_555 yes C2 FE2 C14 95.7(2) 1_555 1_555 1_555 yes C3 FE2 C14 90.5(1) 1_555 1_555 1_555 yes FE1 FE3 FE2 57.6(1) 1_555 1_555 1_555 yes FE1 FE3 FE4 60.5(1) 1_555 1_555 1_555 yes FE1 FE3 FE6 87.8(1) 1_555 1_555 1_555 yes FE1 FE3 N2 43.2(1) 1_555 1_555 1_555 yes FE1 FE3 C4 169.5(1) 1_555 1_555 1_555 yes FE1 FE3 C5 86.7(1) 1_555 1_555 1_555 yes FE1 FE3 C15 95.2(1) 1_555 1_555 1_555 yes FE2 FE3 FE4 91.9(1) 1_555 1_555 1_555 yes FE2 FE3 FE6 60.5(1) 1_555 1_555 1_555 yes FE2 FE3 N2 45.2(1) 1_555 1_555 1_555 yes FE2 FE3 C4 112.0(1) 1_555 1_555 1_555 yes FE2 FE3 C5 108.7(1) 1_555 1_555 1_555 yes FE2 FE3 C15 141.7(1) 1_555 1_555 1_555 yes FE4 FE3 FE6 61.1(1) 1_555 1_555 1_555 yes FE4 FE3 N2 46.7(1) 1_555 1_555 1_555 yes FE4 FE3 C4 122.0(1) 1_555 1_555 1_555 yes FE4 FE3 C5 123.2(1) 1_555 1_555 1_555 yes FE4 FE3 C15 49.9(1) 1_555 1_555 1_555 yes FE6 FE3 N2 44.6(1) 1_555 1_555 1_555 yes FE6 FE3 C4 85.3(1) 1_555 1_555 1_555 yes FE6 FE3 C5 169.2(1) 1_555 1_555 1_555 yes FE6 FE3 C15 95.2(1) 1_555 1_555 1_555 yes N2 FE3 C4 129.5(1) 1_555 1_555 1_555 yes N2 FE3 C5 129.4(1) 1_555 1_555 1_555 yes N2 FE3 C15 96.5(1) 1_555 1_555 1_555 yes C4 FE3 C5 98.8(2) 1_555 1_555 1_555 yes C4 FE3 C15 93.3(1) 1_555 1_555 1_555 yes C5 FE3 C15 94.5(1) 1_555 1_555 1_555 yes FE1 FE4 FE3 63.0(1) 1_555 1_555 1_555 yes FE1 FE4 FE5 58.0(1) 1_555 1_555 1_555 yes FE1 FE4 FE6 89.2(1) 1_555 1_555 1_555 yes FE1 FE4 N2 44.7(1) 1_555 1_555 1_555 yes FE1 FE4 C6 164.5(1) 1_555 1_555 1_555 yes FE1 FE4 C7 76.7(1) 1_555 1_555 1_555 yes FE1 FE4 C15 97.6(1) 1_555 1_555 1_555 yes FE3 FE4 FE5 91.5(1) 1_555 1_555 1_555 yes FE3 FE4 FE6 61.3(1) 1_555 1_555 1_555 yes FE3 FE4 N2 46.8(1) 1_555 1_555 1_555 yes FE3 FE4 C6 132.1(1) 1_555 1_555 1_555 yes FE3 FE4 C7 117.2(1) 1_555 1_555 1_555 yes FE3 FE4 C15 50.3(1) 1_555 1_555 1_555 yes FE5 FE4 FE6 58.7(1) 1_555 1_555 1_555 yes FE5 FE4 N2 44.7(1) 1_555 1_555 1_555 yes FE5 FE4 C6 112.9(1) 1_555 1_555 1_555 yes FE5 FE4 C7 106.2(1) 1_555 1_555 1_555 yes FE5 FE4 C15 141.8(1) 1_555 1_555 1_555 yes FE6 FE4 N2 44.7(1) 1_555 1_555 1_555 yes FE6 FE4 C6 96.1(2) 1_555 1_555 1_555 yes FE6 FE4 C7 163.8(1) 1_555 1_555 1_555 yes FE6 FE4 C15 95.7(1) 1_555 1_555 1_555 yes N2 FE4 C6 139.5(2) 1_555 1_555 1_555 yes N2 FE4 C7 121.2(1) 1_555 1_555 1_555 yes N2 FE4 C15 97.1(1) 1_555 1_555 1_555 yes C6 FE4 C7 95.6(2) 1_555 1_555 1_555 yes C6 FE4 C15 96.4(1) 1_555 1_555 1_555 yes C7 FE4 C15 94.1(2) 1_555 1_555 1_555 yes FE1 FE5 FE2 58.3(1) 1_555 1_555 1_555 yes FE1 FE5 FE4 61.0(1) 1_555 1_555 1_555 yes FE1 FE5 FE6 92.0(1) 1_555 1_555 1_555 yes FE1 FE5 N2 46.4(1) 1_555 1_555 1_555 yes FE1 FE5 C8 111.9(1) 1_555 1_555 1_555 yes FE1 FE5 C9 125.5(1) 1_555 1_555 1_555 yes FE1 FE5 C13 47.3(1) 1_555 1_555 1_555 yes FE2 FE5 FE4 87.6(1) 1_555 1_555 1_555 yes FE2 FE5 FE6 60.1(1) 1_555 1_555 1_555 yes FE2 FE5 N2 43.3(1) 1_555 1_555 1_555 yes FE2 FE5 C8 162.8(1) 1_555 1_555 1_555 yes FE2 FE5 C9 97.5(1) 1_555 1_555 1_555 yes FE2 FE5 C13 89.5(1) 1_555 1_555 1_555 yes FE4 FE5 FE6 60.4(1) 1_555 1_555 1_555 yes FE4 FE5 N2 44.3(1) 1_555 1_555 1_555 yes FE4 FE5 C8 75.1(1) 1_555 1_555 1_555 yes FE4 FE5 C9 173.3(1) 1_555 1_555 1_555 yes FE4 FE5 C13 94.6(1) 1_555 1_555 1_555 yes FE6 FE5 N2 45.7(1) 1_555 1_555 1_555 yes FE6 FE5 C8 109.1(1) 1_555 1_555 1_555 yes FE6 FE5 C9 118.6(1) 1_555 1_555 1_555 yes FE6 FE5 C13 139.2(1) 1_555 1_555 1_555 yes N2 FE5 C8 119.4(1) 1_555 1_555 1_555 yes N2 FE5 C9 140.5(1) 1_555 1_555 1_555 yes N2 FE5 C13 93.7(1) 1_555 1_555 1_555 yes C8 FE5 C9 99.6(2) 1_555 1_555 1_555 yes C8 FE5 C13 92.5(1) 1_555 1_555 1_555 yes C9 FE5 C13 89.8(1) 1_555 1_555 1_555 yes FE2 FE6 FE3 59.2(1) 1_555 1_555 1_555 yes FE2 FE6 FE4 89.0(1) 1_555 1_555 1_555 yes FE2 FE6 FE5 62.0(1) 1_555 1_555 1_555 yes FE2 FE6 N2 44.4(1) 1_555 1_555 1_555 yes FE2 FE6 C10 106.1(1) 1_555 1_555 1_555 yes FE2 FE6 C11 70.8(1) 1_555 1_555 1_555 yes FE2 FE6 C12 157.3(1) 1_555 1_555 1_555 yes FE3 FE6 FE4 57.6(1) 1_555 1_555 1_555 yes FE3 FE6 FE5 90.7(1) 1_555 1_555 1_555 yes FE3 FE6 N2 44.6(1) 1_555 1_555 1_555 yes FE3 FE6 C10 150.5(1) 1_555 1_555 1_555 yes FE3 FE6 C11 99.6(1) 1_555 1_555 1_555 yes FE3 FE6 C12 103.7(1) 1_555 1_555 1_555 yes FE4 FE6 FE5 60.9(1) 1_555 1_555 1_555 yes FE4 FE6 N2 44.6(1) 1_555 1_555 1_555 yes FE4 FE6 C10 99.7(1) 1_555 1_555 1_555 yes FE4 FE6 C11 155.8(1) 1_555 1_555 1_555 yes FE4 FE6 C12 93.5(1) 1_555 1_555 1_555 yes FE5 FE6 N2 46.1(1) 1_555 1_555 1_555 yes FE5 FE6 C10 60.4(1) 1_555 1_555 1_555 yes FE5 FE6 C11 116.6(1) 1_555 1_555 1_555 yes FE5 FE6 C12 137.7(1) 1_555 1_555 1_555 yes N2 FE6 C10 106.4(1) 1_555 1_555 1_555 yes N2 FE6 C11 114.5(1) 1_555 1_555 1_555 yes N2 FE6 C12 134.7(2) 1_555 1_555 1_555 yes C10 FE6 C11 98.6(2) 1_555 1_555 1_555 yes C10 FE6 C12 95.7(1) 1_555 1_555 1_555 yes C11 FE6 C12 100.2(2) 1_555 1_555 1_555 yes C21 P1 C27 107.4(1) 1_555 1_555 1_555 yes C21 P1 C33 109.3(1) 1_555 1_555 1_555 yes C21 P1 C39 110.3(1) 1_555 1_555 1_555 yes C27 P1 C33 111.3(1) 1_555 1_555 1_555 yes C27 P1 C39 110.2(1) 1_555 1_555 1_555 yes C33 P1 C39 108.5(1) 1_555 1_555 1_555 yes C51 P2 C57 106.9(1) 1_555 1_555 1_555 yes C51 P2 C63 110.6(1) 1_555 1_555 1_555 yes C51 P2 C69 111.0(1) 1_555 1_555 1_555 yes C57 P2 C63 111.2(1) 1_555 1_555 1_555 yes C57 P2 C69 109.7(1) 1_555 1_555 1_555 yes C63 P2 C69 107.4(1) 1_555 1_555 1_555 yes C82 O81 C85 105.7(4) 1_555 1_555 1_555 yes FE1 N1 O1 176.4(3) 1_555 1_555 1_555 yes FE1 N2 FE2 87.4(1) 1_555 1_555 1_555 yes FE1 N2 FE3 93.8(1) 1_555 1_555 1_555 yes FE1 N2 FE4 91.0(1) 1_555 1_555 1_555 yes FE1 N2 FE5 87.2(1) 1_555 1_555 1_555 yes FE1 N2 FE6 175.2(1) 1_555 1_555 1_555 yes FE2 N2 FE3 89.6(1) 1_555 1_555 1_555 yes FE2 N2 FE4 175.7(1) 1_555 1_555 1_555 yes FE2 N2 FE5 93.0(1) 1_555 1_555 1_555 yes FE2 N2 FE6 91.2(1) 1_555 1_555 1_555 yes FE3 N2 FE4 86.5(1) 1_555 1_555 1_555 yes FE3 N2 FE5 177.3(1) 1_555 1_555 1_555 yes FE3 N2 FE6 90.8(1) 1_555 1_555 1_555 yes FE4 N2 FE5 91.0(1) 1_555 1_555 1_555 yes FE4 N2 FE6 90.7(1) 1_555 1_555 1_555 yes FE5 N2 FE6 88.3(1) 1_555 1_555 1_555 yes FE2 C2 O2 178.4(3) 1_555 1_555 1_555 yes FE2 C3 O3 165.2(3) 1_555 1_555 1_555 yes FE3 C4 O4 177.7(3) 1_555 1_555 1_555 yes FE3 C5 O5 177.5(3) 1_555 1_555 1_555 yes FE4 C6 O6 178.5(4) 1_555 1_555 1_555 yes FE4 C7 O7 171.6(3) 1_555 1_555 1_555 yes FE5 C8 O8 172.4(3) 1_555 1_555 1_555 yes FE5 C9 O9 177.7(3) 1_555 1_555 1_555 yes FE6 C10 O10 155.6(2) 1_555 1_555 1_555 yes FE6 C11 O11 168.2(3) 1_555 1_555 1_555 yes FE6 C12 O12 178.7(4) 1_555 1_555 1_555 yes FE1 C13 FE5 81.2(1) 1_555 1_555 1_555 yes FE1 C13 O13 141.3(3) 1_555 1_555 1_555 yes FE5 C13 O13 137.6(3) 1_555 1_555 1_555 yes FE1 C14 FE2 81.5(1) 1_555 1_555 1_555 yes FE1 C14 O14 137.6(3) 1_555 1_555 1_555 yes FE2 C14 O14 140.8(3) 1_555 1_555 1_555 yes FE3 C15 FE4 79.8(1) 1_555 1_555 1_555 yes FE3 C15 O15 139.6(3) 1_555 1_555 1_555 yes FE4 C15 O15 140.6(3) 1_555 1_555 1_555 yes P1 C21 C22 120.7(2) 1_555 1_555 1_555 yes P1 C21 C26 119.4(2) 1_555 1_555 1_555 yes C22 C21 C26 119.9(2) 1_555 1_555 1_555 yes C21 C22 C23 119.0(2) 1_555 1_555 1_555 yes C22 C23 C24 120.8(3) 1_555 1_555 1_555 yes C23 C24 C25 120.2(3) 1_555 1_555 1_555 yes C24 C25 C26 120.6(3) 1_555 1_555 1_555 yes C21 C26 C25 119.5(3) 1_555 1_555 1_555 yes P1 C27 C28 118.6(2) 1_555 1_555 1_555 yes P1 C27 C32 121.6(2) 1_555 1_555 1_555 yes C28 C27 C32 119.8(3) 1_555 1_555 1_555 yes C27 C28 C29 119.6(3) 1_555 1_555 1_555 yes C28 C29 C30 120.6(3) 1_555 1_555 1_555 yes C29 C30 C31 119.8(3) 1_555 1_555 1_555 yes C30 C31 C32 120.5(3) 1_555 1_555 1_555 yes C27 C32 C31 119.8(3) 1_555 1_555 1_555 yes P1 C33 C34 120.2(2) 1_555 1_555 1_555 yes P1 C33 C38 119.8(2) 1_555 1_555 1_555 yes C34 C33 C38 119.9(2) 1_555 1_555 1_555 yes C33 C34 C35 120.2(3) 1_555 1_555 1_555 yes C34 C35 C36 120.2(3) 1_555 1_555 1_555 yes C35 C36 C37 120.0(3) 1_555 1_555 1_555 yes C36 C37 C38 120.2(3) 1_555 1_555 1_555 yes C33 C38 C37 119.3(3) 1_555 1_555 1_555 yes P1 C39 C40 121.2(2) 1_555 1_555 1_555 yes P1 C39 C44 119.1(2) 1_555 1_555 1_555 yes C40 C39 C44 119.7(3) 1_555 1_555 1_555 yes C39 C40 C41 119.5(3) 1_555 1_555 1_555 yes C40 C41 C42 120.7(3) 1_555 1_555 1_555 yes C41 C42 C43 120.3(3) 1_555 1_555 1_555 yes C42 C43 C44 120.9(3) 1_555 1_555 1_555 yes C39 C44 C43 118.9(3) 1_555 1_555 1_555 yes P2 C51 C52 118.0(2) 1_555 1_555 1_555 yes P2 C51 C56 121.9(2) 1_555 1_555 1_555 yes C52 C51 C56 120.1(3) 1_555 1_555 1_555 yes C51 C52 C53 119.4(3) 1_555 1_555 1_555 yes C52 C53 C54 120.7(3) 1_555 1_555 1_555 yes C53 C54 C55 120.2(3) 1_555 1_555 1_555 yes C54 C55 C56 120.2(3) 1_555 1_555 1_555 yes C51 C56 C55 119.3(3) 1_555 1_555 1_555 yes P2 C57 C58 118.5(2) 1_555 1_555 1_555 yes P2 C57 C62 121.6(3) 1_555 1_555 1_555 yes C58 C57 C62 119.8(3) 1_555 1_555 1_555 yes C57 C58 C59 120.7(3) 1_555 1_555 1_555 yes C58 C59 C60 118.7(4) 1_555 1_555 1_555 yes C59 C60 C61 121.8(3) 1_555 1_555 1_555 yes C60 C61 C62 120.1(3) 1_555 1_555 1_555 yes C57 C62 C61 118.8(4) 1_555 1_555 1_555 yes P2 C63 C64 117.7(2) 1_555 1_555 1_555 yes P2 C63 C68 122.0(3) 1_555 1_555 1_555 yes C64 C63 C68 120.4(3) 1_555 1_555 1_555 yes C63 C64 C65 120.0(3) 1_555 1_555 1_555 yes C64 C65 C66 119.3(4) 1_555 1_555 1_555 yes C65 C66 C67 121.5(4) 1_555 1_555 1_555 yes C66 C67 C68 119.8(4) 1_555 1_555 1_555 yes C63 C68 C67 119.1(4) 1_555 1_555 1_555 yes P2 C69 C70 121.3(2) 1_555 1_555 1_555 yes P2 C69 C74 118.3(2) 1_555 1_555 1_555 yes C70 C69 C74 120.4(3) 1_555 1_555 1_555 yes C69 C70 C71 120.0(3) 1_555 1_555 1_555 yes C70 C71 C72 120.4(3) 1_555 1_555 1_555 yes C71 C72 C73 120.5(3) 1_555 1_555 1_555 yes C72 C73 C74 120.0(3) 1_555 1_555 1_555 yes C69 C74 C73 118.8(3) 1_555 1_555 1_555 yes O81 C82 C83 106.9(6) 1_555 1_555 1_555 yes C82 C83 C84 103.6(7) 1_555 1_555 1_555 yes C83 C84 C85 108.9(6) 1_555 1_555 1_555 yes O81 C85 C84 110.0(6) 1_555 1_555 1_555 yes _publ_section_references ; Sheldrick, G.M. (1985). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. ; # END