# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_MPB51 _database_code_depnum_ccdc_archive 'CCDC 924907' #TrackingRef 'MPB51.cif' _chemical_name_systematic ; [Yb(NacNac)(THF)2Fp]2 ; _chemical_melting_point ? _refine_special_details ; The difference map indicated the presence of diffuse electron density believed to be disordered solvent. SQUEEZE was used leaving a void from which the electron density was removed. ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 0.500 28 1 ' ' 2 0.148 0.928 0.820 10 0 ' ' 3 0.500 0.000 1.000 167 36 ' ' 4 0.371 0.558 0.111 14 1 ' ' 5 0.628 0.442 0.889 14 1 ' ' 6 0.852 0.072 0.180 10 0 ' ' _platon_squeeze_details ; The discrete Fourier transform of the void region were treated as contributions to the A and B parts of the calculated structure factors. PLATON PLATON, A Multipurpose Crystallographic Tool, A. L. Spek. Utrecht, the Netherlands, 1998.; A. Spek, J. Appl. Cryst. (2003), 36, 7-13. SQUEEZE A. Spek, J. Appl. Cryst. (2003), 36, 7-13; P. van der Sluis & A. L. Spek, Acta Cryst. (1990). A46, 194-201. MCE J. Rohlicek & M. Husak, J. Appl. Cryst. (2007), 40, 600-601. ; _cell_length_a 12.3150(3) _cell_length_b 18.4454(6) _cell_length_c 21.4837(5) _cell_angle_alpha 113.800(3) _cell_angle_beta 91.1767(19) _cell_angle_gamma 100.858(2) _cell_volume 4359.8(2) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe -1.1336 3.1974 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Yb -7.2108 4.4329 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170 7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 _chemical_formula_sum 'C88 H124 Fe2 N4 O8 Yb2' _chemical_formula_moiety 'C88 H124 Fe2 N4 O8 Yb2' _chemical_compound_source ? _chemical_formula_weight 1823.75 _cell_measurement_reflns_used 36458 _cell_measurement_theta_min 4 _cell_measurement_theta_max 77 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_min 0.050 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_max 0.100 _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1872 _exptl_absorpt_coefficient_mu 6.841 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis, (Oxford Diffraction, 2002)' _exptl_absorpt_correction_T_min 0.40 _exptl_absorpt_correction_T_max 0.71 _diffrn_measurement_device_type 'Oxford Diffraction SuperNova' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_method \w _computing_data_collection 'SuperNova, (Oxford Diffraction, 2010)' _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 80462 _reflns_number_total 18221 _diffrn_reflns_av_R_equivalents 0.060 _diffrn_reflns_theta_min 3.676 _diffrn_reflns_theta_max 77.129 _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 74.815 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min -23 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _oxford_diffrn_Wilson_B_factor 2.29 _oxford_diffrn_Wilson_scale 0.81 _atom_sites_solution_primary Other _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.05 _refine_diff_density_max 1.19 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 14702 _refine_ls_number_restraints 4 _refine_ls_number_parameters 955 _oxford_refine_ls_R_factor_ref 0.0307 _refine_ls_wR_factor_ref 0.0202 _refine_ls_goodness_of_fit_ref 1.0974 _refine_ls_shift/su_max 0.0546364 _refine_ls_shift/su_mean 0.0030037 # The values computed from all data _oxford_reflns_number_all 18150 _refine_ls_R_factor_all 0.0400 _refine_ls_wR_factor_all 0.0225 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 15479 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_gt 0.0206 _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 2.62 -13.7 -2.24 -3.89 -3.73 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Yb1 Yb 0.618194(11) 0.822681(7) 0.485263(6) 0.0238 1.0000 Uani . . . . . . Yb2 Yb 0.894538(11) 0.340845(7) 0.070737(6) 0.0256 1.0000 Uani . . . . . . Fe1 Fe 0.39716(3) 1.00881(3) 0.65923(2) 0.0274 1.0000 Uani . . . . . . Fe2 Fe 0.78024(4) 0.60184(3) 0.06312(2) 0.0316 1.0000 Uani . . . . . . N1 N 0.72393(18) 0.76243(13) 0.54024(11) 0.0275 1.0000 Uani . . . . . . N2 N 0.50637(18) 0.68551(12) 0.44572(11) 0.0271 1.0000 Uani . . . . . . N3 N 0.83605(19) 0.30651(13) 0.16303(11) 0.0301 1.0000 Uani . . . . . . N4 N 0.9263(2) 0.20412(13) 0.03174(11) 0.0304 1.0000 Uani . . . . . . O1 O 0.47117(19) 0.88169(13) 0.54802(12) 0.0459 1.0000 Uani . . . . . . O2 O 0.43730(17) 1.11268(12) 0.58704(10) 0.0355 1.0000 Uani . . . . . . O3 O 0.74064(18) 0.78677(12) 0.39279(10) 0.0377 1.0000 Uani . . . . . . O4 O 0.71197(17) 0.96361(11) 0.55970(10) 0.0351 1.0000 Uani . . . . . . O5 O 0.85101(19) 0.45945(13) 0.05829(13) 0.0487 1.0000 Uani . . . . . . O6 O 0.98583(19) 0.64574(13) 0.01150(11) 0.0445 1.0000 Uani . . . . . . O7 O 1.0309(2) 0.45759(15) 0.15211(11) 0.0518 1.0000 Uani . . . . . . O8 O 0.71344(18) 0.29266(12) 0.00353(11) 0.0397 1.0000 Uani . . . . . . C1 C 0.4393(2) 0.93354(17) 0.59320(15) 0.0348 1.0000 Uani . . . . . . C2 C 0.4209(2) 1.07048(16) 0.61710(13) 0.0296 1.0000 Uani . . . . . . C3 C 0.3906(3) 0.9621(2) 0.73377(17) 0.0443 1.0000 Uani . . . . . . C4 C 0.2797(2) 0.95829(18) 0.71059(15) 0.0369 1.0000 Uani . . . . . . C5 C 0.2696(3) 1.03757(19) 0.72526(15) 0.0381 1.0000 Uani . . . . . . C6 C 0.3736(3) 1.09074(19) 0.75734(15) 0.0431 1.0000 Uani . . . . . . C7 C 0.4480(3) 1.0434(2) 0.76311(17) 0.0483 1.0000 Uani . . . . . . C8 C 0.7283(2) 0.68412(16) 0.51463(13) 0.0293 1.0000 Uani . . . . . . C9 C 0.6493(2) 0.62040(16) 0.46552(14) 0.0322 1.0000 Uani . . . . . . C10 C 0.5418(2) 0.61987(15) 0.43967(14) 0.0301 1.0000 Uani . . . . . . C11 C 0.8233(3) 0.65760(18) 0.53986(16) 0.0403 1.0000 Uani . . . . . . C12 C 0.4685(3) 0.53524(16) 0.40484(17) 0.0403 1.0000 Uani . . . . . . C13 C 0.7976(2) 0.81479(15) 0.60121(13) 0.0286 1.0000 Uani . . . . . . C14 C 0.9062(2) 0.85258(17) 0.59785(15) 0.0344 1.0000 Uani . . . . . . C15 C 0.9735(3) 0.90212(18) 0.65904(17) 0.0436 1.0000 Uani . . . . . . C16 C 0.9365(3) 0.9146(2) 0.72154(18) 0.0483 1.0000 Uani . . . . . . C17 C 0.8287(3) 0.87889(19) 0.72450(15) 0.0418 1.0000 Uani . . . . . . C18 C 0.7570(2) 0.82912(16) 0.66517(14) 0.0316 1.0000 Uani . . . . . . C19 C 0.9526(3) 0.8418(2) 0.53076(18) 0.0430 1.0000 Uani . . . . . . C20 C 1.0628(3) 0.8141(3) 0.5248(2) 0.0636 1.0000 Uani . . . . . . C21 C 0.9686(3) 0.9192(2) 0.5195(2) 0.0626 1.0000 Uani . . . . . . C22 C 0.6381(3) 0.79234(19) 0.66937(16) 0.0388 1.0000 Uani . . . . . . C23 C 0.5931(3) 0.8415(2) 0.73601(19) 0.0542 1.0000 Uani . . . . . . C24 C 0.6221(3) 0.7051(2) 0.6614(2) 0.0559 1.0000 Uani . . . . . . C25 C 0.3914(2) 0.67525(15) 0.42544(14) 0.0294 1.0000 Uani . . . . . . C26 C 0.3602(2) 0.67779(16) 0.36267(14) 0.0323 1.0000 Uani . . . . . . C27 C 0.2473(3) 0.66898(19) 0.34421(17) 0.0430 1.0000 Uani . . . . . . C28 C 0.1672(3) 0.6573(2) 0.38473(18) 0.0483 1.0000 Uani . . . . . . C29 C 0.1983(3) 0.65641(19) 0.44698(18) 0.0443 1.0000 Uani . . . . . . C30 C 0.3108(2) 0.66647(16) 0.46881(15) 0.0352 1.0000 Uani . . . . . . C31 C 0.4447(3) 0.68338(18) 0.31385(15) 0.0379 1.0000 Uani . . . . . . C32 C 0.4189(3) 0.7289(2) 0.27222(18) 0.0506 1.0000 Uani . . . . . . C33 C 0.4587(3) 0.5984(2) 0.26600(19) 0.0556 1.0000 Uani . . . . . . C34 C 0.3393(3) 0.6666(2) 0.53773(17) 0.0440 1.0000 Uani . . . . . . C35 C 0.3095(4) 0.7382(2) 0.59570(18) 0.0555 1.0000 Uani . . . . . . C36 C 0.2835(5) 0.5886(3) 0.5429(3) 0.0797 1.0000 Uani . . . . . . C37 C 0.7799(3) 0.8298(3) 0.3518(2) 0.0567 1.0000 Uani . . . . . . C38 C 0.8789(3) 0.7966(3) 0.3199(2) 0.0623 1.0000 Uani . . . . . . C39 C 0.8711(4) 0.7192(3) 0.3280(2) 0.0748 1.0000 Uani . . . . . . C40 C 0.7623(3) 0.7064(2) 0.35673(19) 0.0502 1.0000 Uani . . . . . . C41 C 0.7301(3) 0.99707(19) 0.63431(15) 0.0425 1.0000 Uani . . . . . . C42 C 0.7268(3) 1.08574(18) 0.65961(16) 0.0426 1.0000 Uani . . . . . . C43 C 0.7626(3) 1.10570(19) 0.60043(18) 0.0495 1.0000 Uani . . . . . . C44 C 0.7080(3) 1.02915(18) 0.53960(16) 0.0439 1.0000 Uani . . . . . . C45 C 0.8204(2) 0.51782(17) 0.06037(16) 0.0360 1.0000 Uani . . . . . . C46 C 0.9013(3) 0.62819(17) 0.03344(16) 0.0379 1.0000 Uani . . . . . . C47 C 0.7231(3) 0.7066(2) 0.12592(19) 0.0481 1.0000 Uani . . . . . . C48 C 0.6955(3) 0.6867(2) 0.0563(2) 0.0492 1.0000 Uani . . . . . . C49 C 0.6255(3) 0.6094(2) 0.0265(2) 0.0573 1.0000 Uani . . . . . . C50 C 0.6116(3) 0.5804(2) 0.0781(3) 0.0617 1.0000 Uani . . . . . . C51 C 0.6724(3) 0.6408(2) 0.1397(2) 0.0511 1.0000 Uani . . . . . . C52 C 0.7902(3) 0.23275(18) 0.15660(16) 0.0369 1.0000 Uani . . . . . . C53 C 0.7981(3) 0.16093(17) 0.10098(16) 0.0379 1.0000 Uani . . . . . . C54 C 0.8681(3) 0.14741(16) 0.04800(15) 0.0366 1.0000 Uani . . . . . . C55 C 0.7228(3) 0.2202(2) 0.21136(19) 0.0520 1.0000 Uani . . . . . . C56 C 0.8753(3) 0.05896(19) 0.0106(2) 0.0573 1.0000 Uani . . . . . . C57 C 0.8348(2) 0.37440(16) 0.22667(14) 0.0325 1.0000 Uani . . . . . . C58 C 0.7450(3) 0.41435(17) 0.23742(16) 0.0375 1.0000 Uani . . . . . . C59 C 0.7518(3) 0.48394(19) 0.29826(18) 0.0447 1.0000 Uani . . . . . . C60 C 0.8407(3) 0.5129(2) 0.34665(17) 0.0489 1.0000 Uani . . . . . . C61 C 0.9295(3) 0.4732(2) 0.33630(16) 0.0470 1.0000 Uani . . . . . . C62 C 0.9279(3) 0.40385(19) 0.27656(15) 0.0399 1.0000 Uani . . . . . . C63 C 0.6423(3) 0.3823(2) 0.18615(18) 0.0443 1.0000 Uani . . . . . . C64 C 0.6249(3) 0.4413(3) 0.1568(2) 0.0594 1.0000 Uani . . . . . . C65 C 0.5377(3) 0.3608(3) 0.2187(2) 0.0667 1.0000 Uani . . . . . . C66 C 1.0258(3) 0.3618(2) 0.26585(17) 0.0536 1.0000 Uani . . . . . . C67 C 1.1369(3) 0.4189(3) 0.2988(2) 0.0630 1.0000 Uani . . . . . . C68 C 1.0047(4) 0.2938(3) 0.2897(3) 0.0903 1.0000 Uani . . . . . . C69 C 1.0087(2) 0.17731(15) -0.01381(14) 0.0291 1.0000 Uani . . . . . . C70 C 0.9864(3) 0.15357(16) -0.08520(14) 0.0346 1.0000 Uani . . . . . . C71 C 1.0629(3) 0.11936(18) -0.12748(15) 0.0412 1.0000 Uani . . . . . . C72 C 1.1609(3) 0.10971(18) -0.10203(16) 0.0413 1.0000 Uani . . . . . . C73 C 1.1859(2) 0.13802(17) -0.03225(16) 0.0362 1.0000 Uani . . . . . . C74 C 1.1118(2) 0.17408(16) 0.01285(14) 0.0320 1.0000 Uani . . . . . . C75 C 0.8804(3) 0.16437(19) -0.11461(16) 0.0429 1.0000 Uani . . . . . . C76 C 0.7952(3) 0.0848(2) -0.1498(2) 0.0607 1.0000 Uani . . . . . . C77 C 0.9042(4) 0.2038(2) -0.1645(2) 0.0657 1.0000 Uani . . . . . . C78 C 1.1442(3) 0.21164(19) 0.08972(15) 0.0410 1.0000 Uani D . . . . . C79 C 1.2188(11) 0.1663(6) 0.1126(5) 0.0902 0.5000 Uani D . . . . . C80 C 1.2085(8) 0.2987(4) 0.1127(4) 0.0626 0.5000 Uani D . . . . . C81 C 0.9953(4) 0.5301(2) 0.19906(19) 0.0656 1.0000 Uani . . . . . . C82 C 1.0433(4) 0.6008(3) 0.1825(2) 0.0735 1.0000 Uani . . . . . . C83 C 1.1278(4) 0.5699(3) 0.1383(2) 0.0730 1.0000 Uani . . . . . . C84 C 1.1407(4) 0.4891(4) 0.1418(2) 0.0850 1.0000 Uani . . . . . . C85 C 0.6739(3) 0.3246(2) -0.04298(19) 0.0529 1.0000 Uani . . . . . . C86 C 0.5809(3) 0.2588(2) -0.0900(2) 0.0583 1.0000 Uani . . . . . . C87 C 0.5336(3) 0.2174(3) -0.0456(2) 0.0660 1.0000 Uani . . . . . . C88 C 0.6337(3) 0.2211(2) -0.0033(2) 0.0497 1.0000 Uani . . . . . . C791 C 1.1241(10) 0.1514(5) 0.1217(5) 0.0722 0.5000 Uani D . . . . . C801 C 1.2582(6) 0.2664(7) 0.1105(5) 0.0755 0.5000 Uani D . . . . . H31 H 0.4197 0.9152 0.7290 0.0536 1.0000 Uiso R . . . . . H41 H 0.2220 0.9087 0.6877 0.0439 1.0000 Uiso R . . . . . H51 H 0.2005 1.0527 0.7168 0.0455 1.0000 Uiso R . . . . . H61 H 0.3889 1.1493 0.7734 0.0520 1.0000 Uiso R . . . . . H71 H 0.5233 1.0635 0.7848 0.0570 1.0000 Uiso R . . . . . H91 H 0.6680 0.5692 0.4494 0.0387 1.0000 Uiso R . . . . . H111 H 0.8120 0.6001 0.5212 0.0613 1.0000 Uiso R . . . . . H112 H 0.8323 0.6782 0.5893 0.0609 1.0000 Uiso R . . . . . H113 H 0.8923 0.6786 0.5264 0.0615 1.0000 Uiso R . . . . . H121 H 0.5108 0.5000 0.3739 0.0619 1.0000 Uiso R . . . . . H122 H 0.4446 0.5118 0.4367 0.0610 1.0000 Uiso R . . . . . H123 H 0.4043 0.5342 0.3782 0.0604 1.0000 Uiso R . . . . . H151 H 1.0446 0.9278 0.6569 0.0517 1.0000 Uiso R . . . . . H161 H 0.9832 0.9464 0.7616 0.0578 1.0000 Uiso R . . . . . H171 H 0.8022 0.8885 0.7669 0.0494 1.0000 Uiso R . . . . . H191 H 0.8985 0.7998 0.4942 0.0517 1.0000 Uiso R . . . . . H201 H 1.0830 0.8020 0.4793 0.0952 1.0000 Uiso R . . . . . H202 H 1.1189 0.8571 0.5581 0.0952 1.0000 Uiso R . . . . . H203 H 1.0539 0.7657 0.5336 0.0946 1.0000 Uiso R . . . . . H211 H 1.0230 0.9597 0.5558 0.0941 1.0000 Uiso R . . . . . H212 H 0.9946 0.9099 0.4759 0.0948 1.0000 Uiso R . . . . . H213 H 0.8998 0.9361 0.5223 0.0946 1.0000 Uiso R . . . . . H221 H 0.5909 0.7919 0.6320 0.0469 1.0000 Uiso R . . . . . H231 H 0.5158 0.8190 0.7327 0.0809 1.0000 Uiso R . . . . . H232 H 0.6310 0.8371 0.7732 0.0807 1.0000 Uiso R . . . . . H233 H 0.6041 0.8977 0.7441 0.0805 1.0000 Uiso R . . . . . H241 H 0.6677 0.7014 0.6964 0.0828 1.0000 Uiso R . . . . . H242 H 0.5447 0.6836 0.6651 0.0827 1.0000 Uiso R . . . . . H243 H 0.6406 0.6705 0.6173 0.0827 1.0000 Uiso R . . . . . H271 H 0.2261 0.6726 0.3031 0.0511 1.0000 Uiso R . . . . . H281 H 0.0917 0.6486 0.3703 0.0585 1.0000 Uiso R . . . . . H291 H 0.1449 0.6497 0.4745 0.0532 1.0000 Uiso R . . . . . H311 H 0.5159 0.7131 0.3411 0.0448 1.0000 Uiso R . . . . . H321 H 0.4811 0.7363 0.2467 0.0750 1.0000 Uiso R . . . . . H322 H 0.3525 0.6977 0.2411 0.0761 1.0000 Uiso R . . . . . H323 H 0.4063 0.7806 0.3021 0.0758 1.0000 Uiso R . . . . . H331 H 0.5092 0.6019 0.2329 0.0836 1.0000 Uiso R . . . . . H332 H 0.3884 0.5664 0.2405 0.0837 1.0000 Uiso R . . . . . H333 H 0.4843 0.5708 0.2911 0.0839 1.0000 Uiso R . . . . . H341 H 0.4197 0.6701 0.5428 0.0533 1.0000 Uiso R . . . . . H351 H 0.3378 0.7412 0.6391 0.0829 1.0000 Uiso R . . . . . H352 H 0.2317 0.7313 0.5948 0.0835 1.0000 Uiso R . . . . . H353 H 0.3399 0.7880 0.5927 0.0833 1.0000 Uiso R . . . . . H361 H 0.3071 0.5888 0.5861 0.1198 1.0000 Uiso R . . . . . H362 H 0.3034 0.5443 0.5069 0.1202 1.0000 Uiso R . . . . . H363 H 0.2043 0.5827 0.5374 0.1202 1.0000 Uiso R . . . . . H371 H 0.8043 0.8873 0.3823 0.0677 1.0000 Uiso R . . . . . H372 H 0.7221 0.8212 0.3158 0.0683 1.0000 Uiso R . . . . . H381 H 0.8773 0.7886 0.2726 0.0754 1.0000 Uiso R . . . . . H382 H 0.9464 0.8354 0.3449 0.0759 1.0000 Uiso R . . . . . H391 H 0.9325 0.7226 0.3597 0.0905 1.0000 Uiso R . . . . . H392 H 0.8729 0.6748 0.2842 0.0902 1.0000 Uiso R . . . . . H401 H 0.7657 0.6810 0.3885 0.0611 1.0000 Uiso R . . . . . H402 H 0.7043 0.6740 0.3189 0.0613 1.0000 Uiso R . . . . . H411 H 0.8009 0.9901 0.6478 0.0519 1.0000 Uiso R . . . . . H412 H 0.6728 0.9692 0.6519 0.0516 1.0000 Uiso R . . . . . H421 H 0.7773 1.1186 0.7009 0.0512 1.0000 Uiso R . . . . . H422 H 0.6507 1.0921 0.6669 0.0504 1.0000 Uiso R . . . . . H431 H 0.8454 1.1148 0.6011 0.0594 1.0000 Uiso R . . . . . H432 H 0.7376 1.1528 0.6017 0.0583 1.0000 Uiso R . . . . . H441 H 0.7455 1.0211 0.4991 0.0518 1.0000 Uiso R . . . . . H442 H 0.6293 1.0296 0.5304 0.0521 1.0000 Uiso R . . . . . H471 H 0.7697 0.7573 0.1587 0.0579 1.0000 Uiso R . . . . . H481 H 0.7187 0.7213 0.0327 0.0585 1.0000 Uiso R . . . . . H491 H 0.5914 0.5810 -0.0209 0.0682 1.0000 Uiso R . . . . . H501 H 0.5658 0.5277 0.0729 0.0739 1.0000 Uiso R . . . . . H511 H 0.6760 0.6370 0.1835 0.0611 1.0000 Uiso R . . . . . H531 H 0.7531 0.1144 0.0997 0.0450 1.0000 Uiso R . . . . . H551 H 0.7501 0.2650 0.2547 0.0767 1.0000 Uiso R . . . . . H552 H 0.7309 0.1714 0.2146 0.0770 1.0000 Uiso R . . . . . H553 H 0.6461 0.2177 0.2010 0.0774 1.0000 Uiso R . . . . . H561 H 0.8860 0.0441 -0.0362 0.0856 1.0000 Uiso R . . . . . H562 H 0.9364 0.0507 0.0328 0.0863 1.0000 Uiso R . . . . . H563 H 0.8103 0.0242 0.0143 0.0861 1.0000 Uiso R . . . . . H591 H 0.6947 0.5120 0.3052 0.0544 1.0000 Uiso R . . . . . H601 H 0.8435 0.5594 0.3866 0.0592 1.0000 Uiso R . . . . . H611 H 0.9898 0.4922 0.3689 0.0565 1.0000 Uiso R . . . . . H631 H 0.6538 0.3329 0.1485 0.0532 1.0000 Uiso R . . . . . H641 H 0.5574 0.4204 0.1261 0.0888 1.0000 Uiso R . . . . . H642 H 0.6872 0.4508 0.1322 0.0890 1.0000 Uiso R . . . . . H643 H 0.6200 0.4918 0.1925 0.0890 1.0000 Uiso R . . . . . H651 H 0.5225 0.4095 0.2542 0.1000 1.0000 Uiso R . . . . . H652 H 0.4751 0.3355 0.1834 0.0997 1.0000 Uiso R . . . . . H653 H 0.5488 0.3222 0.2372 0.0997 1.0000 Uiso R . . . . . H661 H 1.0299 0.3363 0.2164 0.0650 1.0000 Uiso R . . . . . H671 H 1.1929 0.3872 0.2848 0.0941 1.0000 Uiso R . . . . . H672 H 1.1378 0.4404 0.3482 0.0934 1.0000 Uiso R . . . . . H673 H 1.1512 0.4620 0.2836 0.0937 1.0000 Uiso R . . . . . H681 H 0.9919 0.3154 0.3375 0.1346 1.0000 Uiso R . . . . . H682 H 1.0679 0.2690 0.2843 0.1348 1.0000 Uiso R . . . . . H683 H 0.9408 0.2532 0.2630 0.1351 1.0000 Uiso R . . . . . H711 H 1.0484 0.1024 -0.1742 0.0500 1.0000 Uiso R . . . . . H721 H 1.2097 0.0847 -0.1322 0.0498 1.0000 Uiso R . . . . . H731 H 1.2532 0.1333 -0.0155 0.0424 1.0000 Uiso R . . . . . H751 H 0.8483 0.2002 -0.0752 0.0521 1.0000 Uiso R . . . . . H761 H 0.7277 0.0943 -0.1678 0.0919 1.0000 Uiso R . . . . . H762 H 0.7750 0.0596 -0.1187 0.0915 1.0000 Uiso R . . . . . H763 H 0.8245 0.0474 -0.1876 0.0918 1.0000 Uiso R . . . . . H771 H 0.8386 0.2192 -0.1749 0.0976 1.0000 Uiso R . . . . . H772 H 0.9653 0.2505 -0.1457 0.0977 1.0000 Uiso R . . . . . H773 H 0.9223 0.1647 -0.2062 0.0976 1.0000 Uiso R . . . . . H781 H 1.0839 0.2315 0.1134 0.0607 1.0000 Uiso R . . . . . H811 H 1.0233 0.5416 0.2450 0.0806 1.0000 Uiso R . . . . . H812 H 0.9142 0.5197 0.1943 0.0799 1.0000 Uiso R . . . . . H821 H 0.9856 0.6117 0.1565 0.0892 1.0000 Uiso R . . . . . H822 H 1.0757 0.6509 0.2238 0.0886 1.0000 Uiso R . . . . . H831 H 1.1985 0.6078 0.1532 0.0876 1.0000 Uiso R . . . . . H832 H 1.1025 0.5594 0.0922 0.0870 1.0000 Uiso R . . . . . H841 H 1.1650 0.4496 0.1019 0.1018 1.0000 Uiso R . . . . . H842 H 1.1928 0.5006 0.1811 0.1020 1.0000 Uiso R . . . . . H851 H 0.7345 0.3362 -0.0682 0.0633 1.0000 Uiso R . . . . . H852 H 0.6472 0.3743 -0.0175 0.0633 1.0000 Uiso R . . . . . H861 H 0.6098 0.2210 -0.1292 0.0698 1.0000 Uiso R . . . . . H862 H 0.5262 0.2805 -0.1062 0.0700 1.0000 Uiso R . . . . . H871 H 0.4843 0.2482 -0.0159 0.0805 1.0000 Uiso R . . . . . H872 H 0.4946 0.1612 -0.0728 0.0800 1.0000 Uiso R . . . . . H881 H 0.6671 0.1736 -0.0269 0.0601 1.0000 Uiso R . . . . . H882 H 0.6163 0.2254 0.0417 0.0595 1.0000 Uiso R . . . . . H791 H 1.2371 0.1918 0.1608 0.1103 0.5000 Uiso R . . . . . H792 H 1.2851 0.1659 0.0908 0.1103 0.5000 Uiso R . . . . . H793 H 1.1789 0.1121 0.0997 0.1103 0.5000 Uiso R . . . . . H7911 H 1.1457 0.1783 0.1696 0.0915 0.5000 Uiso R . . . . . H7912 H 1.1672 0.1118 0.1014 0.0915 0.5000 Uiso R . . . . . H7913 H 1.0476 0.1257 0.1136 0.0915 0.5000 Uiso R . . . . . H8011 H 1.2754 0.2887 0.1588 0.0938 0.5000 Uiso R . . . . . H8012 H 1.3126 0.2371 0.0889 0.0938 0.5000 Uiso R . . . . . H8013 H 1.2579 0.3090 0.0963 0.0938 0.5000 Uiso R . . . . . H801 H 1.2290 0.3227 0.1608 0.0761 0.5000 Uiso R . . . . . H802 H 1.2735 0.2984 0.0897 0.0761 0.5000 Uiso R . . . . . H803 H 1.1635 0.3291 0.1014 0.0761 0.5000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.02809(7) 0.02066(6) 0.02533(7) 0.01060(5) 0.00353(5) 0.00900(5) Yb2 0.03133(7) 0.02233(6) 0.02669(7) 0.01263(5) 0.00595(5) 0.00819(5) Fe1 0.0284(2) 0.0285(2) 0.0297(2) 0.01408(17) 0.00569(16) 0.01126(16) Fe2 0.0317(2) 0.0278(2) 0.0414(2) 0.01837(19) 0.01025(18) 0.01021(17) N1 0.0312(11) 0.0262(10) 0.0276(11) 0.0120(9) 0.0019(9) 0.0103(9) N2 0.0292(11) 0.0220(10) 0.0293(11) 0.0095(9) 0.0010(9) 0.0064(8) N3 0.0375(12) 0.0294(11) 0.0320(11) 0.0174(9) 0.0126(9) 0.0155(9) N4 0.0376(12) 0.0267(11) 0.0316(11) 0.0144(9) 0.0106(10) 0.0115(9) O1 0.0500(13) 0.0373(11) 0.0563(14) 0.0206(10) 0.0272(11) 0.0181(10) O2 0.0408(11) 0.0350(10) 0.0382(10) 0.0201(9) 0.0053(9) 0.0141(9) O3 0.0434(11) 0.0414(11) 0.0407(11) 0.0242(9) 0.0137(9) 0.0204(9) O4 0.0423(11) 0.0277(9) 0.0301(10) 0.0064(8) -0.0013(8) 0.0089(8) O5 0.0434(12) 0.0313(11) 0.0745(16) 0.0230(11) 0.0030(11) 0.0129(9) O6 0.0489(13) 0.0376(11) 0.0498(13) 0.0186(10) 0.0279(11) 0.0128(10) O7 0.0554(14) 0.0539(14) 0.0385(12) 0.0210(11) -0.0026(10) -0.0091(11) O8 0.0416(11) 0.0369(11) 0.0437(12) 0.0205(9) -0.0017(9) 0.0071(9) C1 0.0350(14) 0.0342(14) 0.0437(16) 0.0228(13) 0.0125(12) 0.0110(12) C2 0.0319(13) 0.0299(13) 0.0276(12) 0.0100(11) 0.0038(10) 0.0125(11) C3 0.0474(18) 0.0554(19) 0.0487(18) 0.0361(16) 0.0083(14) 0.0202(15) C4 0.0363(15) 0.0390(15) 0.0403(15) 0.0215(13) 0.0078(12) 0.0075(12) C5 0.0380(15) 0.0484(17) 0.0355(15) 0.0213(13) 0.0140(12) 0.0170(13) C6 0.057(2) 0.0364(15) 0.0314(15) 0.0103(12) 0.0132(14) 0.0081(14) C7 0.0406(17) 0.066(2) 0.0374(16) 0.0228(16) -0.0037(13) 0.0071(16) C8 0.0330(14) 0.0294(13) 0.0296(13) 0.0139(11) 0.0034(11) 0.0121(11) C9 0.0404(15) 0.0243(12) 0.0363(14) 0.0129(11) 0.0059(12) 0.0164(11) C10 0.0344(14) 0.0232(12) 0.0320(13) 0.0095(11) 0.0037(11) 0.0089(10) C11 0.0487(18) 0.0301(14) 0.0439(17) 0.0140(13) -0.0055(14) 0.0166(13) C12 0.0439(17) 0.0240(13) 0.0492(17) 0.0105(12) -0.0006(14) 0.0096(12) C13 0.0341(13) 0.0254(12) 0.0308(13) 0.0131(11) 0.0000(11) 0.0139(10) C14 0.0316(14) 0.0304(13) 0.0427(16) 0.0136(12) -0.0002(12) 0.0138(11) C15 0.0337(15) 0.0339(15) 0.0526(19) 0.0077(14) -0.0100(14) 0.0078(12) C16 0.0463(18) 0.0375(16) 0.0499(19) 0.0067(14) -0.0177(15) 0.0114(14) C17 0.0555(19) 0.0389(16) 0.0316(14) 0.0116(13) -0.0029(13) 0.0198(14) C18 0.0409(15) 0.0280(13) 0.0325(13) 0.0154(11) 0.0011(11) 0.0161(11) C19 0.0360(16) 0.0435(17) 0.0546(19) 0.0246(15) 0.0094(14) 0.0104(13) C20 0.060(2) 0.071(3) 0.076(3) 0.034(2) 0.027(2) 0.040(2) C21 0.061(2) 0.064(2) 0.088(3) 0.048(2) 0.035(2) 0.030(2) C22 0.0441(17) 0.0457(17) 0.0374(15) 0.0252(14) 0.0088(13) 0.0160(13) C23 0.058(2) 0.063(2) 0.056(2) 0.0308(18) 0.0211(17) 0.0301(18) C24 0.074(3) 0.0444(19) 0.061(2) 0.0305(17) 0.0283(19) 0.0167(17) C25 0.0296(13) 0.0192(11) 0.0340(13) 0.0055(10) -0.0001(10) 0.0061(10) C26 0.0317(14) 0.0263(12) 0.0328(14) 0.0065(11) -0.0062(11) 0.0062(10) C27 0.0368(16) 0.0412(16) 0.0426(17) 0.0073(13) -0.0068(13) 0.0133(13) C28 0.0320(15) 0.0454(18) 0.0526(19) 0.0032(15) -0.0039(14) 0.0138(13) C29 0.0335(15) 0.0381(16) 0.0507(18) 0.0069(14) 0.0082(13) 0.0092(13) C30 0.0368(15) 0.0241(12) 0.0412(15) 0.0089(11) 0.0057(12) 0.0090(11) C31 0.0402(16) 0.0350(15) 0.0355(15) 0.0135(12) -0.0020(12) 0.0042(12) C32 0.060(2) 0.0479(19) 0.0445(18) 0.0232(15) -0.0086(16) 0.0041(16) C33 0.069(2) 0.0486(19) 0.052(2) 0.0186(17) 0.0239(18) 0.0231(18) C34 0.0427(17) 0.0493(18) 0.0496(18) 0.0273(16) 0.0153(14) 0.0155(14) C35 0.079(3) 0.0435(19) 0.0440(18) 0.0211(16) 0.0114(18) 0.0043(18) C36 0.122(4) 0.053(2) 0.087(3) 0.045(2) 0.039(3) 0.034(3) C37 0.062(2) 0.069(2) 0.068(2) 0.047(2) 0.0350(19) 0.037(2) C38 0.051(2) 0.090(3) 0.061(2) 0.040(2) 0.0269(19) 0.029(2) C39 0.074(3) 0.098(3) 0.077(3) 0.042(3) 0.043(2) 0.059(3) C40 0.062(2) 0.0468(19) 0.0505(19) 0.0206(16) 0.0216(17) 0.0284(17) C41 0.0503(18) 0.0388(16) 0.0339(15) 0.0082(13) -0.0078(13) 0.0164(14) C42 0.0475(18) 0.0348(15) 0.0387(16) 0.0068(13) -0.0031(13) 0.0133(13) C43 0.058(2) 0.0292(15) 0.053(2) 0.0109(14) 0.0053(16) 0.0042(14) C44 0.060(2) 0.0347(15) 0.0392(16) 0.0176(13) 0.0059(15) 0.0096(14) C45 0.0315(14) 0.0290(14) 0.0522(17) 0.0210(13) 0.0081(12) 0.0070(11) C46 0.0483(17) 0.0286(14) 0.0427(16) 0.0178(12) 0.0132(14) 0.0141(12) C47 0.0471(18) 0.0424(17) 0.062(2) 0.0224(16) 0.0248(16) 0.0215(14) C48 0.0506(19) 0.0403(17) 0.073(2) 0.0354(17) 0.0095(17) 0.0194(15) C49 0.0443(19) 0.052(2) 0.078(3) 0.0288(19) -0.0108(18) 0.0146(16) C50 0.0355(17) 0.053(2) 0.116(4) 0.050(2) 0.023(2) 0.0166(16) C51 0.051(2) 0.057(2) 0.065(2) 0.0380(19) 0.0318(18) 0.0271(17) C52 0.0447(16) 0.0385(15) 0.0421(16) 0.0262(13) 0.0176(13) 0.0194(13) C53 0.0463(17) 0.0281(13) 0.0498(17) 0.0242(13) 0.0180(14) 0.0119(12) C54 0.0473(17) 0.0238(13) 0.0420(16) 0.0149(12) 0.0124(13) 0.0118(12) C55 0.069(2) 0.0463(18) 0.058(2) 0.0351(17) 0.0351(18) 0.0198(17) C56 0.078(3) 0.0273(15) 0.074(2) 0.0244(16) 0.038(2) 0.0179(16) C57 0.0458(16) 0.0311(13) 0.0312(13) 0.0193(11) 0.0168(12) 0.0170(12) C58 0.0441(16) 0.0321(14) 0.0472(17) 0.0235(13) 0.0182(13) 0.0153(12) C59 0.0502(19) 0.0339(15) 0.0552(19) 0.0182(14) 0.0229(16) 0.0195(14) C60 0.067(2) 0.0383(16) 0.0421(17) 0.0127(14) 0.0218(16) 0.0209(16) C61 0.062(2) 0.0480(18) 0.0354(16) 0.0190(14) 0.0089(15) 0.0194(16) C62 0.0563(19) 0.0428(16) 0.0316(14) 0.0198(13) 0.0105(13) 0.0256(15) C63 0.0399(17) 0.0437(17) 0.0534(19) 0.0202(15) 0.0144(14) 0.0175(14) C64 0.056(2) 0.079(3) 0.068(2) 0.048(2) 0.0212(19) 0.028(2) C65 0.049(2) 0.072(3) 0.089(3) 0.045(2) 0.019(2) 0.0079(19) C66 0.070(2) 0.057(2) 0.0363(16) 0.0116(15) 0.0002(16) 0.0401(19) C67 0.060(2) 0.080(3) 0.065(2) 0.037(2) 0.0089(19) 0.033(2) C68 0.097(4) 0.051(2) 0.122(4) 0.036(3) -0.042(3) 0.019(2) C69 0.0377(14) 0.0196(11) 0.0328(13) 0.0120(10) 0.0093(11) 0.0096(10) C70 0.0471(17) 0.0245(13) 0.0302(14) 0.0095(11) 0.0059(12) 0.0074(12) C71 0.0564(19) 0.0349(15) 0.0297(14) 0.0100(12) 0.0119(13) 0.0109(14) C72 0.0497(18) 0.0324(14) 0.0424(16) 0.0136(13) 0.0228(14) 0.0130(13) C73 0.0340(14) 0.0328(14) 0.0441(16) 0.0162(13) 0.0103(12) 0.0109(12) C74 0.0405(15) 0.0254(12) 0.0323(14) 0.0137(11) 0.0079(12) 0.0079(11) C75 0.0500(18) 0.0390(16) 0.0341(15) 0.0073(13) 0.0010(13) 0.0153(14) C76 0.0430(19) 0.054(2) 0.075(3) 0.017(2) -0.0013(18) 0.0108(17) C77 0.080(3) 0.060(2) 0.054(2) 0.0286(19) -0.028(2) -0.001(2) C78 0.0476(18) 0.0472(17) 0.0324(15) 0.0175(13) 0.0065(13) 0.0175(14) C79 0.166(12) 0.072(6) 0.047(5) 0.026(4) -0.011(7) 0.057(8) C80 0.080(7) 0.055(5) 0.038(4) 0.012(4) -0.008(4) 0.000(4) C81 0.106(3) 0.0374(18) 0.045(2) 0.0174(16) -0.008(2) -0.003(2) C82 0.097(3) 0.060(2) 0.053(2) 0.028(2) -0.022(2) -0.016(2) C83 0.080(3) 0.064(3) 0.059(2) 0.029(2) -0.021(2) -0.027(2) C84 0.054(2) 0.130(5) 0.052(2) 0.036(3) -0.0149(19) -0.020(3) C85 0.063(2) 0.0487(19) 0.054(2) 0.0285(17) -0.0073(17) 0.0129(17) C86 0.060(2) 0.055(2) 0.056(2) 0.0195(18) -0.0142(18) 0.0131(18) C87 0.044(2) 0.069(3) 0.086(3) 0.038(2) -0.016(2) 0.0016(18) C88 0.0456(18) 0.0450(18) 0.058(2) 0.0254(16) -0.0034(16) 0.0014(14) C791 0.117(8) 0.058(5) 0.049(5) 0.034(4) -0.010(5) 0.010(5) C801 0.052(5) 0.104(8) 0.049(5) 0.017(5) -0.009(4) -0.001(5) _refine_ls_extinction_method None _oxford_refine_ls_scale 1.2135(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Yb1 . O2 2_676 2.4617(19) yes Yb1 . N1 . 2.422(2) yes Yb1 . N2 . 2.434(2) yes Yb1 . O1 . 2.437(2) yes Yb1 . O3 . 2.469(2) yes Yb1 . O4 . 2.4671(19) yes Yb2 . O6 2_765 2.382(2) yes Yb2 . N3 . 2.398(2) yes Yb2 . N4 . 2.428(2) yes Yb2 . O5 . 2.460(2) yes Yb2 . O7 . 2.448(2) yes Yb2 . O8 . 2.436(2) yes Fe1 . C1 . 1.709(3) yes Fe1 . C2 . 1.707(3) yes Fe1 . C3 . 2.099(3) yes Fe1 . C4 . 2.136(3) yes Fe1 . C5 . 2.136(3) yes Fe1 . C6 . 2.105(3) yes Fe1 . C7 . 2.103(3) yes Fe2 . C45 . 1.693(3) yes Fe2 . C46 . 1.697(3) yes Fe2 . C47 . 2.120(3) yes Fe2 . C48 . 2.087(3) yes Fe2 . C49 . 2.096(3) yes Fe2 . C50 . 2.097(3) yes Fe2 . C51 . 2.118(3) yes N1 . C8 . 1.335(3) yes N1 . C13 . 1.440(3) yes N2 . C10 . 1.322(3) yes N2 . C25 . 1.427(3) yes N3 . C52 . 1.321(4) yes N3 . C57 . 1.437(3) yes N4 . C54 . 1.324(4) yes N4 . C69 . 1.439(3) yes O1 . C1 . 1.191(3) yes O2 . C2 . 1.190(3) yes O3 . C37 . 1.441(4) yes O3 . C40 . 1.448(4) yes O4 . C41 . 1.461(3) yes O4 . C44 . 1.447(3) yes O5 . C45 . 1.191(3) yes O6 . C46 . 1.195(4) yes O7 . C81 . 1.466(5) yes O7 . C84 . 1.427(5) yes O8 . C85 . 1.465(4) yes O8 . C88 . 1.441(4) yes C3 . C4 . 1.423(4) yes C3 . C7 . 1.402(5) yes C3 . H31 . 0.967 no C4 . C5 . 1.397(4) yes C4 . H41 . 0.980 no C5 . C6 . 1.422(5) yes C5 . H51 . 0.979 no C6 . C7 . 1.416(5) yes C6 . H61 . 0.970 no C7 . H71 . 0.963 no C8 . C9 . 1.403(4) yes C8 . C11 . 1.518(4) yes C9 . C10 . 1.421(4) yes C9 . H91 . 0.942 no C10 . C12 . 1.520(4) yes C11 . H111 . 0.951 no C11 . H112 . 0.970 no C11 . H113 . 0.965 no C12 . H121 . 0.964 no C12 . H122 . 0.971 no C12 . H123 . 0.958 no C13 . C14 . 1.404(4) yes C13 . C18 . 1.412(4) yes C14 . C15 . 1.397(4) yes C14 . C19 . 1.513(4) yes C15 . C16 . 1.371(5) yes C15 . H151 . 0.925 no C16 . C17 . 1.382(5) yes C16 . H161 . 0.927 no C17 . C18 . 1.397(4) yes C17 . H171 . 0.934 no C18 . C22 . 1.515(4) yes C19 . C20 . 1.528(4) yes C19 . C21 . 1.521(5) yes C19 . H191 . 0.976 no C20 . H201 . 0.959 no C20 . H202 . 0.967 no C20 . H203 . 0.972 no C21 . H211 . 0.967 no C21 . H212 . 0.955 no C21 . H213 . 0.951 no C22 . C23 . 1.534(4) yes C22 . C24 . 1.522(4) yes C22 . H221 . 0.978 no C23 . H231 . 0.953 no C23 . H232 . 0.956 no C23 . H233 . 0.961 no C24 . H241 . 0.962 no C24 . H242 . 0.979 no C24 . H243 . 0.966 no C25 . C26 . 1.416(4) yes C25 . C30 . 1.407(4) yes C26 . C27 . 1.399(4) yes C26 . C31 . 1.511(4) yes C27 . C28 . 1.372(5) yes C27 . H271 . 0.948 no C28 . C29 . 1.391(5) yes C28 . H281 . 0.938 no C29 . C30 . 1.407(4) yes C29 . H291 . 0.919 no C30 . C34 . 1.513(4) yes C31 . C32 . 1.517(4) yes C31 . C33 . 1.534(4) yes C31 . H311 . 0.976 no C32 . H321 . 0.971 no C32 . H322 . 0.967 no C32 . H323 . 0.955 no C33 . H331 . 0.969 no C33 . H332 . 0.962 no C33 . H333 . 0.961 no C34 . C35 . 1.518(5) yes C34 . C36 . 1.522(5) yes C34 . H341 . 0.981 no C35 . H351 . 0.965 no C35 . H352 . 0.942 no C35 . H353 . 0.952 no C36 . H361 . 0.964 no C36 . H362 . 0.947 no C36 . H363 . 0.961 no C37 . C38 . 1.519(5) yes C37 . H371 . 0.977 no C37 . H372 . 0.982 no C38 . C39 . 1.494(6) yes C38 . H381 . 0.966 no C38 . H382 . 0.969 no C39 . C40 . 1.505(5) yes C39 . H391 . 0.981 no C39 . H392 . 0.970 no C40 . H401 . 0.975 no C40 . H402 . 0.975 no C41 . C42 . 1.510(4) yes C41 . H411 . 0.961 no C41 . H412 . 0.968 no C42 . C43 . 1.512(5) yes C42 . H421 . 0.971 no C42 . H422 . 0.974 no C43 . C44 . 1.507(4) yes C43 . H431 . 1.000 no C43 . H432 . 0.966 no C44 . H441 . 0.965 no C44 . H442 . 0.987 no C47 . C48 . 1.407(5) yes C47 . C51 . 1.402(5) yes C47 . H471 . 0.975 no C48 . C49 . 1.402(5) yes C48 . H481 . 0.972 no C49 . C50 . 1.413(6) yes C49 . H491 . 0.978 no C50 . C51 . 1.418(6) yes C50 . H501 . 0.989 no C51 . H511 . 0.970 no C52 . C53 . 1.403(4) yes C52 . C55 . 1.521(4) yes C53 . C54 . 1.412(4) yes C53 . H531 . 0.920 no C54 . C56 . 1.522(4) yes C55 . H551 . 0.962 no C55 . H552 . 0.954 no C55 . H553 . 0.954 no C56 . H561 . 0.950 no C56 . H562 . 0.951 no C56 . H563 . 0.953 no C57 . C58 . 1.415(4) yes C57 . C62 . 1.415(4) yes C58 . C59 . 1.401(4) yes C58 . C63 . 1.516(5) yes C59 . C60 . 1.361(5) yes C59 . H591 . 0.929 no C60 . C61 . 1.399(5) yes C60 . H601 . 0.932 no C61 . C62 . 1.396(4) yes C61 . H611 . 0.922 no C62 . C66 . 1.525(4) yes C63 . C64 . 1.505(5) yes C63 . C65 . 1.540(5) yes C63 . H631 . 0.982 no C64 . H641 . 0.963 no C64 . H642 . 0.969 no C64 . H643 . 0.952 no C65 . H651 . 0.969 no C65 . H652 . 0.971 no C65 . H653 . 0.974 no C66 . C67 . 1.516(6) yes C66 . C68 . 1.518(6) yes C66 . H661 . 0.980 no C67 . H671 . 0.962 no C67 . H672 . 0.971 no C67 . H673 . 0.964 no C68 . H681 . 0.970 no C68 . H682 . 0.962 no C68 . H683 . 0.960 no C69 . C70 . 1.419(4) yes C69 . C74 . 1.403(4) yes C70 . C71 . 1.381(4) yes C70 . C75 . 1.519(4) yes C71 . C72 . 1.385(5) yes C71 . H711 . 0.925 no C72 . C73 . 1.380(4) yes C72 . H721 . 0.936 no C73 . C74 . 1.400(4) yes C73 . H731 . 0.929 no C74 . C78 . 1.521(4) yes C75 . C76 . 1.523(5) yes C75 . C77 . 1.525(5) yes C75 . H751 . 0.985 no C76 . H761 . 0.983 no C76 . H762 . 0.970 no C76 . H763 . 0.958 no C77 . H771 . 0.955 no C77 . H772 . 0.966 no C77 . H773 . 0.959 no C78 . C79 . 1.545(4) yes C78 . C80 . 1.521(7) yes C78 . C791 . 1.512(6) yes C78 . C801 . 1.506(7) yes C78 . H781 . 0.956 no C79 . H791 . 0.950 no C79 . H792 . 0.950 no C79 . H793 . 0.950 no C80 . H801 . 0.950 no C80 . H802 . 0.950 no C80 . H803 . 0.950 no C81 . C82 . 1.507(5) yes C81 . H811 . 0.963 no C81 . H812 . 0.976 no C82 . C83 . 1.461(7) yes C82 . H821 . 0.992 no C82 . H822 . 0.992 no C83 . C84 . 1.558(7) yes C83 . H831 . 0.964 no C83 . H832 . 0.963 no C84 . H841 . 0.971 no C84 . H842 . 0.976 no C85 . C86 . 1.498(5) yes C85 . H851 . 0.974 no C85 . H852 . 0.981 no C86 . C87 . 1.509(6) yes C86 . H861 . 0.976 no C86 . H862 . 0.968 no C87 . C88 . 1.491(5) yes C87 . H871 . 0.974 no C87 . H872 . 0.980 no C88 . H881 . 0.990 no C88 . H882 . 0.970 no C791 . H7911 . 0.950 no C791 . H7912 . 0.950 no C791 . H7913 . 0.950 no C801 . H8011 . 0.950 no C801 . H8012 . 0.950 no C801 . H8013 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 2_676 Yb1 . N1 . 162.67(7) yes O2 2_676 Yb1 . N2 . 109.56(7) yes N1 . Yb1 . N2 . 77.97(7) yes O2 2_676 Yb1 . O1 . 80.58(7) yes N1 . Yb1 . O1 . 115.35(8) yes N2 . Yb1 . O1 . 92.23(7) yes O2 2_676 Yb1 . O3 . 76.66(6) yes N1 . Yb1 . O3 . 87.39(7) yes N2 . Yb1 . O3 . 94.31(7) yes O1 . Yb1 . O3 . 157.21(7) yes O2 2_676 Yb1 . O4 . 82.23(7) yes N1 . Yb1 . O4 . 94.65(7) yes N2 . Yb1 . O4 . 162.03(7) yes O1 . Yb1 . O4 . 75.99(7) yes O3 . Yb1 . O4 . 101.77(7) yes O6 2_765 Yb2 . N3 . 156.70(8) yes O6 2_765 Yb2 . N4 . 85.64(7) yes N3 . Yb2 . N4 . 78.77(7) yes O6 2_765 Yb2 . O5 . 78.01(8) yes N3 . Yb2 . O5 . 121.67(8) yes N4 . Yb2 . O5 . 156.03(8) yes O6 2_765 Yb2 . O7 . 83.98(8) yes N3 . Yb2 . O7 . 89.35(8) yes N4 . Yb2 . O7 . 121.18(8) yes O5 . Yb2 . O7 . 74.73(8) yes O6 2_765 Yb2 . O8 . 101.24(8) yes N3 . Yb2 . O8 . 96.57(8) yes N4 . Yb2 . O8 . 92.05(7) yes O5 . Yb2 . O8 . 74.35(7) yes O7 . Yb2 . O8 . 146.75(8) yes C1 . Fe1 . C2 . 90.31(13) yes C1 . Fe1 . C3 . 100.75(13) yes C2 . Fe1 . C3 . 164.26(13) yes C1 . Fe1 . C4 . 110.50(12) yes C2 . Fe1 . C4 . 145.35(12) yes C3 . Fe1 . C4 . 39.25(12) yes C1 . Fe1 . C5 . 145.00(13) yes C2 . Fe1 . C5 . 111.36(12) yes C3 . Fe1 . C5 . 64.94(12) yes C4 . Fe1 . C5 . 38.18(11) yes C1 . Fe1 . C6 . 163.37(14) yes C2 . Fe1 . C6 . 101.70(12) yes C3 . Fe1 . C6 . 65.37(13) yes C4 . Fe1 . C6 . 65.20(12) yes C5 . Fe1 . C6 . 39.19(12) yes C1 . Fe1 . C7 . 124.07(14) yes C2 . Fe1 . C7 . 125.29(14) yes C3 . Fe1 . C7 . 38.97(13) yes C4 . Fe1 . C7 . 65.64(13) yes C5 . Fe1 . C7 . 65.58(13) yes C6 . Fe1 . C7 . 39.32(13) yes C45 . Fe2 . C46 . 89.37(13) yes C45 . Fe2 . C47 . 144.75(15) yes C46 . Fe2 . C47 . 110.60(13) yes C45 . Fe2 . C48 . 166.68(14) yes C46 . Fe2 . C48 . 100.10(14) yes C47 . Fe2 . C48 . 39.07(14) yes C45 . Fe2 . C49 . 127.54(15) yes C46 . Fe2 . C49 . 123.17(16) yes C47 . Fe2 . C49 . 65.58(15) yes C48 . Fe2 . C49 . 39.16(14) yes C45 . Fe2 . C50 . 103.28(14) yes C46 . Fe2 . C50 . 162.54(16) yes C47 . Fe2 . C50 . 65.25(15) yes C48 . Fe2 . C50 . 65.60(14) yes C49 . Fe2 . C50 . 39.38(16) yes C45 . Fe2 . C51 . 111.13(14) yes C46 . Fe2 . C51 . 145.62(15) yes C47 . Fe2 . C51 . 38.63(13) yes C48 . Fe2 . C51 . 65.49(14) yes C49 . Fe2 . C51 . 65.98(17) yes C50 . Fe2 . C51 . 39.31(16) yes Yb1 . N1 . C8 . 124.83(17) yes Yb1 . N1 . C13 . 118.79(15) yes C8 . N1 . C13 . 116.0(2) yes Yb1 . N2 . C10 . 126.69(18) yes Yb1 . N2 . C25 . 116.09(15) yes C10 . N2 . C25 . 117.2(2) yes Yb2 . N3 . C52 . 125.00(19) yes Yb2 . N3 . C57 . 115.16(16) yes C52 . N3 . C57 . 119.0(2) yes Yb2 . N4 . C54 . 123.79(18) yes Yb2 . N4 . C69 . 121.87(16) yes C54 . N4 . C69 . 114.3(2) yes Yb1 . O1 . C1 . 152.2(2) yes Yb1 2_676 O2 . C2 . 154.54(19) yes Yb1 . O3 . C37 . 128.91(18) yes Yb1 . O3 . C40 . 124.32(18) yes C37 . O3 . C40 . 104.9(2) yes Yb1 . O4 . C41 . 124.79(18) yes Yb1 . O4 . C44 . 121.04(16) yes C41 . O4 . C44 . 108.6(2) yes Yb2 . O5 . C45 . 169.9(2) yes Yb2 2_765 O6 . C46 . 158.0(2) yes Yb2 . O7 . C81 . 120.5(2) yes Yb2 . O7 . C84 . 127.9(2) yes C81 . O7 . C84 . 103.2(3) yes Yb2 . O8 . C85 . 125.97(19) yes Yb2 . O8 . C88 . 124.71(18) yes C85 . O8 . C88 . 108.9(2) yes O1 . C1 . Fe1 . 178.4(3) yes O2 . C2 . Fe1 . 179.2(2) yes Fe1 . C3 . C4 . 71.78(17) yes Fe1 . C3 . C7 . 70.66(18) yes C4 . C3 . C7 . 108.9(3) yes Fe1 . C3 . H31 . 123.2 no C4 . C3 . H31 . 124.1 no C7 . C3 . H31 . 127.0 no Fe1 . C4 . C3 . 68.97(17) yes Fe1 . C4 . C5 . 70.88(17) yes C3 . C4 . C5 . 107.5(3) yes Fe1 . C4 . H41 . 124.5 no C3 . C4 . H41 . 125.8 no C5 . C4 . H41 . 126.7 no Fe1 . C5 . C4 . 70.94(17) yes Fe1 . C5 . C6 . 69.23(17) yes C4 . C5 . C6 . 108.3(3) yes Fe1 . C5 . H51 . 128.2 no C4 . C5 . H51 . 124.5 no C6 . C5 . H51 . 127.1 no Fe1 . C6 . C5 . 71.58(17) yes Fe1 . C6 . C7 . 70.28(18) yes C5 . C6 . C7 . 108.0(3) yes Fe1 . C6 . H61 . 125.2 no C5 . C6 . H61 . 125.2 no C7 . C6 . H61 . 126.8 no Fe1 . C7 . C6 . 70.40(18) yes Fe1 . C7 . C3 . 70.37(18) yes C6 . C7 . C3 . 107.4(3) yes Fe1 . C7 . H71 . 126.3 no C6 . C7 . H71 . 126.3 no C3 . C7 . H71 . 126.3 no N1 . C8 . C9 . 125.5(2) yes N1 . C8 . C11 . 120.0(2) yes C9 . C8 . C11 . 114.4(2) yes C8 . C9 . C10 . 130.0(2) yes C8 . C9 . H91 . 115.2 no C10 . C9 . H91 . 114.6 no C9 . C10 . N2 . 124.5(2) yes C9 . C10 . C12 . 113.2(2) yes N2 . C10 . C12 . 122.2(2) yes C8 . C11 . H111 . 111.3 no C8 . C11 . H112 . 111.8 no H111 . C11 . H112 . 108.5 no C8 . C11 . H113 . 109.8 no H111 . C11 . H113 . 108.3 no H112 . C11 . H113 . 107.1 no C10 . C12 . H121 . 108.5 no C10 . C12 . H122 . 113.0 no H121 . C12 . H122 . 106.6 no C10 . C12 . H123 . 112.1 no H121 . C12 . H123 . 107.3 no H122 . C12 . H123 . 109.0 no N1 . C13 . C14 . 121.5(2) yes N1 . C13 . C18 . 118.2(2) yes C14 . C13 . C18 . 120.3(3) yes C13 . C14 . C15 . 118.4(3) yes C13 . C14 . C19 . 122.6(3) yes C15 . C14 . C19 . 119.0(3) yes C14 . C15 . C16 . 121.9(3) yes C14 . C15 . H151 . 118.5 no C16 . C15 . H151 . 119.5 no C15 . C16 . C17 . 119.3(3) yes C15 . C16 . H161 . 120.7 no C17 . C16 . H161 . 120.0 no C16 . C17 . C18 . 121.5(3) yes C16 . C17 . H171 . 119.9 no C18 . C17 . H171 . 118.7 no C13 . C18 . C17 . 118.4(3) yes C13 . C18 . C22 . 120.8(2) yes C17 . C18 . C22 . 120.8(3) yes C14 . C19 . C20 . 113.0(3) yes C14 . C19 . C21 . 111.7(3) yes C20 . C19 . C21 . 108.8(3) yes C14 . C19 . H191 . 107.3 no C20 . C19 . H191 . 107.8 no C21 . C19 . H191 . 108.0 no C19 . C20 . H201 . 108.8 no C19 . C20 . H202 . 108.7 no H201 . C20 . H202 . 110.5 no C19 . C20 . H203 . 109.2 no H201 . C20 . H203 . 109.7 no H202 . C20 . H203 . 110.0 no C19 . C21 . H211 . 106.8 no C19 . C21 . H212 . 109.8 no H211 . C21 . H212 . 110.5 no C19 . C21 . H213 . 109.1 no H211 . C21 . H213 . 109.8 no H212 . C21 . H213 . 110.8 no C18 . C22 . C23 . 113.0(3) yes C18 . C22 . C24 . 113.0(3) yes C23 . C22 . C24 . 108.3(3) yes C18 . C22 . H221 . 108.3 no C23 . C22 . H221 . 106.7 no C24 . C22 . H221 . 107.2 no C22 . C23 . H231 . 108.4 no C22 . C23 . H232 . 108.9 no H231 . C23 . H232 . 109.1 no C22 . C23 . H233 . 111.2 no H231 . C23 . H233 . 110.0 no H232 . C23 . H233 . 109.2 no C22 . C24 . H241 . 111.1 no C22 . C24 . H242 . 110.7 no H241 . C24 . H242 . 107.5 no C22 . C24 . H243 . 111.0 no H241 . C24 . H243 . 108.7 no H242 . C24 . H243 . 107.7 no N2 . C25 . C26 . 119.1(2) yes N2 . C25 . C30 . 120.3(2) yes C26 . C25 . C30 . 120.5(3) yes C25 . C26 . C27 . 118.3(3) yes C25 . C26 . C31 . 121.4(2) yes C27 . C26 . C31 . 120.1(3) yes C26 . C27 . C28 . 121.9(3) yes C26 . C27 . H271 . 118.7 no C28 . C27 . H271 . 119.4 no C27 . C28 . C29 . 119.7(3) yes C27 . C28 . H281 . 120.6 no C29 . C28 . H281 . 119.7 no C28 . C29 . C30 . 121.0(3) yes C28 . C29 . H291 . 119.7 no C30 . C29 . H291 . 119.3 no C25 . C30 . C29 . 118.6(3) yes C25 . C30 . C34 . 123.1(3) yes C29 . C30 . C34 . 118.4(3) yes C26 . C31 . C32 . 114.2(3) yes C26 . C31 . C33 . 110.3(3) yes C32 . C31 . C33 . 109.9(3) yes C26 . C31 . H311 . 107.6 no C32 . C31 . H311 . 106.8 no C33 . C31 . H311 . 107.7 no C31 . C32 . H321 . 109.6 no C31 . C32 . H322 . 108.6 no H321 . C32 . H322 . 110.1 no C31 . C32 . H323 . 109.6 no H321 . C32 . H323 . 109.6 no H322 . C32 . H323 . 109.3 no C31 . C33 . H331 . 110.1 no C31 . C33 . H332 . 109.5 no H331 . C33 . H332 . 106.7 no C31 . C33 . H333 . 111.6 no H331 . C33 . H333 . 110.6 no H332 . C33 . H333 . 108.2 no C30 . C34 . C35 . 111.5(3) yes C30 . C34 . C36 . 112.9(3) yes C35 . C34 . C36 . 109.1(3) yes C30 . C34 . H341 . 107.1 no C35 . C34 . H341 . 109.6 no C36 . C34 . H341 . 106.4 no C34 . C35 . H351 . 109.8 no C34 . C35 . H352 . 110.0 no H351 . C35 . H352 . 107.6 no C34 . C35 . H353 . 111.4 no H351 . C35 . H353 . 108.6 no H352 . C35 . H353 . 109.3 no C34 . C36 . H361 . 111.1 no C34 . C36 . H362 . 108.5 no H361 . C36 . H362 . 109.1 no C34 . C36 . H363 . 108.8 no H361 . C36 . H363 . 110.6 no H362 . C36 . H363 . 108.6 no O3 . C37 . C38 . 106.2(3) yes O3 . C37 . H371 . 108.1 no C38 . C37 . H371 . 109.6 no O3 . C37 . H372 . 111.4 no C38 . C37 . H372 . 110.0 no H371 . C37 . H372 . 111.4 no C37 . C38 . C39 . 105.3(3) yes C37 . C38 . H381 . 111.1 no C39 . C38 . H381 . 112.4 no C37 . C38 . H382 . 108.6 no C39 . C38 . H382 . 110.9 no H381 . C38 . H382 . 108.6 no C38 . C39 . C40 . 105.1(3) yes C38 . C39 . H391 . 111.9 no C40 . C39 . H391 . 109.8 no C38 . C39 . H392 . 110.5 no C40 . C39 . H392 . 111.4 no H391 . C39 . H392 . 108.2 no C39 . C40 . O3 . 105.4(3) yes C39 . C40 . H401 . 112.3 no O3 . C40 . H401 . 109.5 no C39 . C40 . H402 . 108.8 no O3 . C40 . H402 . 109.7 no H401 . C40 . H402 . 110.9 no O4 . C41 . C42 . 106.1(2) yes O4 . C41 . H411 . 109.3 no C42 . C41 . H411 . 111.4 no O4 . C41 . H412 . 110.5 no C42 . C41 . H412 . 110.9 no H411 . C41 . H412 . 108.5 no C41 . C42 . C43 . 103.0(3) yes C41 . C42 . H421 . 111.4 no C43 . C42 . H421 . 111.4 no C41 . C42 . H422 . 109.3 no C43 . C42 . H422 . 110.0 no H421 . C42 . H422 . 111.4 no C42 . C43 . C44 . 102.0(3) yes C42 . C43 . H431 . 110.1 no C44 . C43 . H431 . 110.4 no C42 . C43 . H432 . 111.4 no C44 . C43 . H432 . 112.6 no H431 . C43 . H432 . 110.1 no C43 . C44 . O4 . 105.6(2) yes C43 . C44 . H441 . 112.9 no O4 . C44 . H441 . 109.6 no C43 . C44 . H442 . 109.8 no O4 . C44 . H442 . 108.6 no H441 . C44 . H442 . 110.2 no O5 . C45 . Fe2 . 178.5(3) yes O6 . C46 . Fe2 . 178.9(3) yes Fe2 . C47 . C48 . 69.20(18) yes Fe2 . C47 . C51 . 70.62(19) yes C48 . C47 . C51 . 108.2(3) yes Fe2 . C47 . H471 . 125.7 no C48 . C47 . H471 . 125.8 no C51 . C47 . H471 . 126.1 no Fe2 . C48 . C47 . 71.73(18) yes Fe2 . C48 . C49 . 70.80(19) yes C47 . C48 . C49 . 108.8(3) yes Fe2 . C48 . H481 . 125.1 no C47 . C48 . H481 . 126.0 no C49 . C48 . H481 . 125.2 no Fe2 . C49 . C48 . 70.0(2) yes Fe2 . C49 . C50 . 70.3(2) yes C48 . C49 . C50 . 107.2(4) yes Fe2 . C49 . H491 . 125.7 no C48 . C49 . H491 . 126.5 no C50 . C49 . H491 . 126.2 no Fe2 . C50 . C49 . 70.3(2) yes Fe2 . C50 . C51 . 71.2(2) yes C49 . C50 . C51 . 108.4(3) yes Fe2 . C50 . H501 . 125.5 no C49 . C50 . H501 . 126.3 no C51 . C50 . H501 . 125.3 no Fe2 . C51 . C50 . 69.5(2) yes Fe2 . C51 . C47 . 70.75(18) yes C50 . C51 . C47 . 107.5(3) yes Fe2 . C51 . H511 . 126.1 no C50 . C51 . H511 . 125.5 no C47 . C51 . H511 . 127.0 no N3 . C52 . C53 . 124.6(3) yes N3 . C52 . C55 . 120.8(3) yes C53 . C52 . C55 . 114.6(3) yes C52 . C53 . C54 . 130.6(3) yes C52 . C53 . H531 . 115.3 no C54 . C53 . H531 . 114.0 no C53 . C54 . N4 . 125.6(2) yes C53 . C54 . C56 . 113.4(3) yes N4 . C54 . C56 . 121.0(3) yes C52 . C55 . H551 . 108.8 no C52 . C55 . H552 . 110.3 no H551 . C55 . H552 . 108.6 no C52 . C55 . H553 . 110.3 no H551 . C55 . H553 . 109.2 no H552 . C55 . H553 . 109.6 no C54 . C56 . H561 . 113.0 no C54 . C56 . H562 . 107.8 no H561 . C56 . H562 . 108.8 no C54 . C56 . H563 . 110.4 no H561 . C56 . H563 . 109.5 no H562 . C56 . H563 . 107.0 no N3 . C57 . C58 . 120.3(3) yes N3 . C57 . C62 . 119.0(2) yes C58 . C57 . C62 . 120.5(3) yes C57 . C58 . C59 . 118.0(3) yes C57 . C58 . C63 . 121.7(3) yes C59 . C58 . C63 . 120.3(3) yes C58 . C59 . C60 . 122.0(3) yes C58 . C59 . H591 . 119.0 no C60 . C59 . H591 . 119.0 no C59 . C60 . C61 . 120.1(3) yes C59 . C60 . H601 . 120.4 no C61 . C60 . H601 . 119.5 no C60 . C61 . C62 . 120.6(3) yes C60 . C61 . H611 . 120.6 no C62 . C61 . H611 . 118.7 no C57 . C62 . C61 . 118.7(3) yes C57 . C62 . C66 . 121.3(3) yes C61 . C62 . C66 . 120.0(3) yes C58 . C63 . C64 . 112.4(3) yes C58 . C63 . C65 . 110.9(3) yes C64 . C63 . C65 . 109.5(3) yes C58 . C63 . H631 . 106.9 no C64 . C63 . H631 . 107.9 no C65 . C63 . H631 . 109.1 no C63 . C64 . H641 . 110.4 no C63 . C64 . H642 . 109.8 no H641 . C64 . H642 . 109.3 no C63 . C64 . H643 . 110.2 no H641 . C64 . H643 . 108.7 no H642 . C64 . H643 . 108.3 no C63 . C65 . H651 . 110.2 no C63 . C65 . H652 . 108.7 no H651 . C65 . H652 . 109.4 no C63 . C65 . H653 . 109.3 no H651 . C65 . H653 . 110.8 no H652 . C65 . H653 . 108.4 no C62 . C66 . C67 . 114.0(3) yes C62 . C66 . C68 . 110.7(4) yes C67 . C66 . C68 . 110.6(3) yes C62 . C66 . H661 . 107.0 no C67 . C66 . H661 . 107.7 no C68 . C66 . H661 . 106.5 no C66 . C67 . H671 . 106.9 no C66 . C67 . H672 . 109.2 no H671 . C67 . H672 . 109.4 no C66 . C67 . H673 . 111.0 no H671 . C67 . H673 . 109.2 no H672 . C67 . H673 . 111.0 no C66 . C68 . H681 . 109.6 no C66 . C68 . H682 . 110.1 no H681 . C68 . H682 . 109.0 no C66 . C68 . H683 . 110.0 no H681 . C68 . H683 . 109.5 no H682 . C68 . H683 . 108.7 no N4 . C69 . C70 . 120.7(3) yes N4 . C69 . C74 . 119.4(2) yes C70 . C69 . C74 . 119.9(2) yes C69 . C70 . C71 . 118.3(3) yes C69 . C70 . C75 . 121.0(3) yes C71 . C70 . C75 . 120.7(3) yes C70 . C71 . C72 . 122.0(3) yes C70 . C71 . H711 . 119.0 no C72 . C71 . H711 . 119.0 no C71 . C72 . C73 . 119.6(3) yes C71 . C72 . H721 . 119.7 no C73 . C72 . H721 . 120.7 no C72 . C73 . C74 . 120.6(3) yes C72 . C73 . H731 . 119.0 no C74 . C73 . H731 . 120.3 no C69 . C74 . C73 . 119.2(3) yes C69 . C74 . C78 . 120.5(2) yes C73 . C74 . C78 . 120.3(3) yes C70 . C75 . C76 . 112.6(3) yes C70 . C75 . C77 . 111.6(3) yes C76 . C75 . C77 . 109.4(3) yes C70 . C75 . H751 . 105.9 no C76 . C75 . H751 . 107.8 no C77 . C75 . H751 . 109.5 no C75 . C76 . H761 . 110.2 no C75 . C76 . H762 . 111.5 no H761 . C76 . H762 . 109.0 no C75 . C76 . H763 . 110.3 no H761 . C76 . H763 . 107.8 no H762 . C76 . H763 . 108.0 no C75 . C77 . H771 . 109.1 no C75 . C77 . H772 . 111.2 no H771 . C77 . H772 . 110.4 no C75 . C77 . H773 . 108.8 no H771 . C77 . H773 . 107.9 no H772 . C77 . H773 . 109.5 no C74 . C78 . C79 . 113.3(4) yes C74 . C78 . C80 . 109.8(4) yes C79 . C78 . C80 . 107.2(7) yes C74 . C78 . C791 . 113.9(4) yes C79 . C78 . C791 . 45.6(6) yes C80 . C78 . C791 . 135.2(5) yes C74 . C78 . C801 . 112.9(4) yes C79 . C78 . C801 . 74.1(7) yes C80 . C78 . C801 . 35.4(5) yes C791 . C78 . C801 . 113.8(6) yes C74 . C78 . H781 . 110.2 no C79 . C78 . H781 . 123.8 no C80 . C78 . H781 . 89.3 no C791 . C78 . H781 . 84.9 no C801 . C78 . H781 . 118.3 no C78 . C79 . H791 . 110.4 no C78 . C79 . H792 . 109.8 no H791 . C79 . H792 . 109.5 no C78 . C79 . H793 . 108.2 no H791 . C79 . H793 . 109.5 no H792 . C79 . H793 . 109.5 no C78 . C80 . H801 . 110.3 no C78 . C80 . H802 . 108.6 no H801 . C80 . H802 . 109.5 no C78 . C80 . H803 . 109.4 no H801 . C80 . H803 . 109.5 no H802 . C80 . H803 . 109.5 no O7 . C81 . C82 . 109.3(4) yes O7 . C81 . H811 . 108.1 no C82 . C81 . H811 . 109.2 no O7 . C81 . H812 . 109.0 no C82 . C81 . H812 . 110.6 no H811 . C81 . H812 . 110.5 no C81 . C82 . C83 . 101.9(4) yes C81 . C82 . H821 . 110.2 no C83 . C82 . H821 . 109.9 no C81 . C82 . H822 . 113.0 no C83 . C82 . H822 . 112.1 no H821 . C82 . H822 . 109.6 no C82 . C83 . C84 . 107.9(4) yes C82 . C83 . H831 . 111.3 no C84 . C83 . H831 . 108.9 no C82 . C83 . H832 . 108.5 no C84 . C83 . H832 . 109.6 no H831 . C83 . H832 . 110.6 no C83 . C84 . O7 . 101.9(4) yes C83 . C84 . H841 . 116.9 no O7 . C84 . H841 . 110.4 no C83 . C84 . H842 . 110.0 no O7 . C84 . H842 . 110.1 no H841 . C84 . H842 . 107.3 no O8 . C85 . C86 . 105.5(3) yes O8 . C85 . H851 . 109.0 no C86 . C85 . H851 . 111.1 no O8 . C85 . H852 . 110.8 no C86 . C85 . H852 . 110.7 no H851 . C85 . H852 . 109.7 no C85 . C86 . C87 . 102.7(3) yes C85 . C86 . H861 . 110.5 no C87 . C86 . H861 . 110.3 no C85 . C86 . H862 . 111.8 no C87 . C86 . H862 . 112.1 no H861 . C86 . H862 . 109.3 no C86 . C87 . C88 . 103.4(3) yes C86 . C87 . H871 . 109.9 no C88 . C87 . H871 . 109.6 no C86 . C87 . H872 . 111.9 no C88 . C87 . H872 . 111.2 no H871 . C87 . H872 . 110.7 no C87 . C88 . O8 . 106.4(3) yes C87 . C88 . H881 . 110.9 no O8 . C88 . H881 . 107.9 no C87 . C88 . H882 . 111.3 no O8 . C88 . H882 . 109.4 no H881 . C88 . H882 . 110.9 no C78 . C791 . H7911 . 110.1 no C78 . C791 . H7912 . 108.5 no H7911 . C791 . H7912 . 109.5 no C78 . C791 . H7913 . 109.8 no H7911 . C791 . H7913 . 109.5 no H7912 . C791 . H7913 . 109.5 no C78 . C801 . H8011 . 110.4 no C78 . C801 . H8012 . 110.3 no H8011 . C801 . H8012 . 109.5 no C78 . C801 . H8013 . 107.7 no H8011 . C801 . H8013 . 109.5 no H8012 . C801 . H8013 . 109.5 no data_mpb112 _database_code_depnum_ccdc_archive 'CCDC 924908' #TrackingRef 'MPB112 publish.cif' _chemical_name_systematic ; [Mg(NacNac)(Fp)(THF)] ; _chemical_melting_point ? _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _cell_length_a 10.43270(10) _cell_length_b 26.1989(2) _cell_length_c 13.79960(10) _cell_angle_alpha 90 _cell_angle_beta 100.2440(10) _cell_angle_gamma 90 _cell_volume 3711.65(5) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Mg 0.1719 0.1771 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937 0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe -1.1336 3.1974 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 _chemical_formula_sum 'C40 H54 Fe1 Mg1 N2 O3' _chemical_formula_moiety 'C40 H54 Fe1 Mg1 N2 O3' _chemical_compound_source ? _chemical_formula_weight 691.03 _cell_measurement_reflns_used 19060 _cell_measurement_theta_min 3 _cell_measurement_theta_max 77 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_min 0.050 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_max 0.400 _exptl_crystal_density_diffrn 1.237 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1480 _exptl_absorpt_coefficient_mu 3.718 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis, (Oxford Diffraction, 2002)' _exptl_absorpt_correction_T_min 0.47 _exptl_absorpt_correction_T_max 0.83 _diffrn_measurement_device_type 'Oxford Diffraction SuperNova' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54180 _diffrn_measurement_method \w _computing_data_collection 'SuperNova, (Oxford Diffraction, 2010)' _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 38056 _reflns_number_total 7768 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_min 3.374 _diffrn_reflns_theta_max 76.728 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 75.193 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 15 _reflns_limit_h_min -13 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 32 _reflns_limit_l_min 0 _reflns_limit_l_max 17 _oxford_diffrn_Wilson_B_factor 2.18 _oxford_diffrn_Wilson_scale 0.14 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.42 _refine_diff_density_max 0.67 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 6683 _refine_ls_number_restraints 0 _refine_ls_number_parameters 424 _oxford_refine_ls_R_factor_ref 0.0340 _refine_ls_wR_factor_ref 0.0371 _refine_ls_goodness_of_fit_ref 1.0603 _refine_ls_shift/su_max 0.0037121 _refine_ls_shift/su_mean 0.0000720 # The values computed with all filters except I/sigma _oxford_reflns_number_all 7738 _refine_ls_R_factor_all 0.0397 _refine_ls_wR_factor_all 0.0383 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 6996 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_gt 0.0373 _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 14.0 0.125 10.8 4.30 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Mg1 Mg 0.36087(4) 0.648122(15) 0.22849(3) 0.0201 1.0000 Uani . . . . . . Fe1 Fe 0.611139(19) 0.632570(8) 0.291396(15) 0.0246 1.0000 Uani . . . . . . N1 N 0.23024(10) 0.66160(4) 0.32543(7) 0.0213 1.0000 Uani . . . . . . N2 N 0.23074(10) 0.59630(4) 0.14740(8) 0.0237 1.0000 Uani . . . . . . O1 O 0.64638(19) 0.73861(5) 0.34739(11) 0.0735 1.0000 Uani . . . . . . O2 O 0.68214(12) 0.65668(5) 0.10374(9) 0.0477 1.0000 Uani . . . . . . O3 O 0.33878(9) 0.71332(4) 0.14230(7) 0.0281 1.0000 Uani . . . . . . C1 C 0.62596(17) 0.69589(6) 0.32514(12) 0.0408 1.0000 Uani . . . . . . C2 C 0.64782(13) 0.64721(6) 0.17768(12) 0.0336 1.0000 Uani . . . . . . C3 C 0.58864(16) 0.55366(6) 0.28140(12) 0.0384 1.0000 Uani . . . . . . C4 C 0.50864(14) 0.57381(6) 0.34455(11) 0.0329 1.0000 Uani . . . . . . C5 C 0.59087(15) 0.59804(6) 0.42445(11) 0.0355 1.0000 Uani . . . . . . C6 C 0.72122(15) 0.59294(6) 0.41063(13) 0.0417 1.0000 Uani . . . . . . C7 C 0.72105(16) 0.56574(6) 0.32281(14) 0.0447 1.0000 Uani . . . . . . C8 C 0.10233(12) 0.65862(5) 0.29180(9) 0.0241 1.0000 Uani . . . . . . C9 C 0.04628(12) 0.63657(5) 0.20123(10) 0.0258 1.0000 Uani . . . . . . C10 C 0.10273(12) 0.60437(5) 0.13929(9) 0.0253 1.0000 Uani . . . . . . C11 C 0.00354(14) 0.67946(7) 0.34980(12) 0.0398 1.0000 Uani . . . . . . C12 C 0.00754(13) 0.57799(6) 0.05871(11) 0.0333 1.0000 Uani . . . . . . C13 C 0.27321(12) 0.67557(5) 0.42698(9) 0.0245 1.0000 Uani . . . . . . C14 C 0.27763(14) 0.63818(6) 0.50093(10) 0.0312 1.0000 Uani . . . . . . C15 C 0.32473(17) 0.65202(8) 0.59839(11) 0.0449 1.0000 Uani . . . . . . C16 C 0.3641(2) 0.70101(8) 0.62285(12) 0.0539 1.0000 Uani . . . . . . C17 C 0.35840(17) 0.73777(7) 0.55105(12) 0.0437 1.0000 Uani . . . . . . C18 C 0.31379(13) 0.72601(6) 0.45183(10) 0.0298 1.0000 Uani . . . . . . C19 C 0.22793(16) 0.58396(6) 0.47937(12) 0.0389 1.0000 Uani . . . . . . C20 C 0.32251(19) 0.54319(7) 0.52764(15) 0.0540 1.0000 Uani . . . . . . C21 C 0.0975(2) 0.57626(9) 0.5141(2) 0.0732 1.0000 Uani . . . . . . C22 C 0.30242(15) 0.76788(5) 0.37464(11) 0.0326 1.0000 Uani . . . . . . C23 C 0.4054(2) 0.80924(8) 0.3995(2) 0.0665 1.0000 Uani . . . . . . C24 C 0.16996(18) 0.79347(9) 0.36058(15) 0.0564 1.0000 Uani . . . . . . C25 C 0.26828(12) 0.55484(5) 0.08893(10) 0.0276 1.0000 Uani . . . . . . C26 C 0.27943(14) 0.50518(5) 0.12912(11) 0.0323 1.0000 Uani . . . . . . C27 C 0.31547(15) 0.46552(6) 0.07154(13) 0.0408 1.0000 Uani . . . . . . C28 C 0.33920(17) 0.47418(7) -0.02167(14) 0.0460 1.0000 Uani . . . . . . C29 C 0.32724(16) 0.52284(7) -0.06064(13) 0.0424 1.0000 Uani . . . . . . C30 C 0.29055(14) 0.56397(6) -0.00694(11) 0.0324 1.0000 Uani . . . . . . C31 C 0.24896(16) 0.49298(6) 0.23039(12) 0.0377 1.0000 Uani . . . . . . C32 C 0.3451(2) 0.45534(7) 0.28911(15) 0.0544 1.0000 Uani . . . . . . C33 C 0.1111(2) 0.47174(9) 0.22377(15) 0.0597 1.0000 Uani . . . . . . C34 C 0.27330(15) 0.61624(6) -0.05551(11) 0.0344 1.0000 Uani . . . . . . C35 C 0.40289(18) 0.64004(8) -0.06515(17) 0.0563 1.0000 Uani . . . . . . C36 C 0.18593(17) 0.61556(8) -0.15695(13) 0.0463 1.0000 Uani . . . . . . C37 C 0.43834(16) 0.74884(6) 0.12132(14) 0.0441 1.0000 Uani . . . . . . C38 C 0.3661(2) 0.79295(8) 0.06970(18) 0.0624 1.0000 Uani . . . . . . C39 C 0.23283(18) 0.79102(6) 0.09478(12) 0.0430 1.0000 Uani . . . . . . C40 C 0.21111(15) 0.73473(6) 0.10298(13) 0.0397 1.0000 Uani . . . . . . H31 H 0.5588 0.5347 0.2209 0.0457 1.0000 Uiso R . . . . . H41 H 0.4152 0.5689 0.3383 0.0385 1.0000 Uiso R . . . . . H51 H 0.5620 0.6154 0.4799 0.0429 1.0000 Uiso R . . . . . H61 H 0.7978 0.6061 0.4547 0.0502 1.0000 Uiso R . . . . . H71 H 0.7954 0.5567 0.2928 0.0544 1.0000 Uiso R . . . . . H91 H -0.0451 0.6420 0.1817 0.0307 1.0000 Uiso R . . . . . H111 H -0.0581 0.6539 0.3583 0.0624 1.0000 Uiso R . . . . . H112 H 0.0429 0.6926 0.4147 0.0594 1.0000 Uiso R . . . . . H113 H -0.0476 0.7055 0.3134 0.0605 1.0000 Uiso R . . . . . H121 H -0.0809 0.5835 0.0663 0.0493 1.0000 Uiso R . . . . . H122 H 0.0215 0.5419 0.0565 0.0516 1.0000 Uiso R . . . . . H123 H 0.0157 0.5919 -0.0054 0.0505 1.0000 Uiso R . . . . . H151 H 0.3278 0.6271 0.6486 0.0540 1.0000 Uiso R . . . . . H161 H 0.3933 0.7093 0.6895 0.0649 1.0000 Uiso R . . . . . H171 H 0.3838 0.7709 0.5681 0.0528 1.0000 Uiso R . . . . . H191 H 0.2143 0.5786 0.4079 0.0454 1.0000 Uiso R . . . . . H201 H 0.2879 0.5101 0.5056 0.0811 1.0000 Uiso R . . . . . H202 H 0.4050 0.5464 0.5089 0.0804 1.0000 Uiso R . . . . . H203 H 0.3349 0.5456 0.5999 0.0804 1.0000 Uiso R . . . . . H211 H 0.0655 0.5427 0.4926 0.1096 1.0000 Uiso R . . . . . H212 H 0.0349 0.6016 0.4829 0.1100 1.0000 Uiso R . . . . . H213 H 0.1067 0.5792 0.5864 0.1104 1.0000 Uiso R . . . . . H221 H 0.3115 0.7524 0.3120 0.0390 1.0000 Uiso R . . . . . H231 H 0.4901 0.7949 0.4177 0.0990 1.0000 Uiso R . . . . . H232 H 0.3877 0.8307 0.4526 0.1011 1.0000 Uiso R . . . . . H233 H 0.4036 0.8306 0.3415 0.0979 1.0000 Uiso R . . . . . H241 H 0.1671 0.8220 0.3162 0.0839 1.0000 Uiso R . . . . . H242 H 0.1572 0.8072 0.4216 0.0848 1.0000 Uiso R . . . . . H243 H 0.0996 0.7697 0.3352 0.0863 1.0000 Uiso R . . . . . H271 H 0.3214 0.4326 0.0993 0.0477 1.0000 Uiso R . . . . . H281 H 0.3635 0.4470 -0.0580 0.0546 1.0000 Uiso R . . . . . H291 H 0.3423 0.5285 -0.1254 0.0504 1.0000 Uiso R . . . . . H311 H 0.2525 0.5243 0.2688 0.0442 1.0000 Uiso R . . . . . H321 H 0.3275 0.4537 0.3554 0.0815 1.0000 Uiso R . . . . . H322 H 0.3333 0.4217 0.2591 0.0818 1.0000 Uiso R . . . . . H323 H 0.4345 0.4667 0.2912 0.0819 1.0000 Uiso R . . . . . H331 H 0.0948 0.4629 0.2896 0.0889 1.0000 Uiso R . . . . . H332 H 0.1016 0.4418 0.1828 0.0903 1.0000 Uiso R . . . . . H333 H 0.0484 0.4970 0.1975 0.0889 1.0000 Uiso R . . . . . H341 H 0.2316 0.6386 -0.0131 0.0411 1.0000 Uiso R . . . . . H351 H 0.3888 0.6734 -0.0949 0.0848 1.0000 Uiso R . . . . . H352 H 0.4396 0.6180 -0.1082 0.0842 1.0000 Uiso R . . . . . H353 H 0.4599 0.6410 -0.0006 0.0841 1.0000 Uiso R . . . . . H361 H 0.1705 0.6499 -0.1836 0.0678 1.0000 Uiso R . . . . . H362 H 0.1033 0.6002 -0.1525 0.0705 1.0000 Uiso R . . . . . H363 H 0.2269 0.5955 -0.2026 0.0703 1.0000 Uiso R . . . . . H371 H 0.4904 0.7600 0.1845 0.0554 1.0000 Uiso R . . . . . H372 H 0.4933 0.7321 0.0833 0.0543 1.0000 Uiso R . . . . . H381 H 0.3609 0.7892 -0.0038 0.0767 1.0000 Uiso R . . . . . H382 H 0.4121 0.8236 0.0936 0.0767 1.0000 Uiso R . . . . . H391 H 0.1688 0.8054 0.0442 0.0523 1.0000 Uiso R . . . . . H392 H 0.2278 0.8080 0.1551 0.0528 1.0000 Uiso R . . . . . H401 H 0.1519 0.7269 0.1487 0.0486 1.0000 Uiso R . . . . . H402 H 0.1806 0.7193 0.0401 0.0471 1.0000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.01788(18) 0.02178(19) 0.01984(19) -0.00111(15) 0.00126(14) -0.00208(14) Fe1 0.01923(10) 0.02605(11) 0.02720(11) 0.00065(8) 0.00046(7) -0.00121(8) N1 0.0201(5) 0.0227(5) 0.0207(5) -0.0014(4) 0.0019(4) -0.0017(4) N2 0.0220(5) 0.0245(5) 0.0236(5) -0.0033(4) 0.0013(4) -0.0031(4) O1 0.1226(14) 0.0319(7) 0.0537(8) -0.0081(6) -0.0180(8) -0.0137(7) O2 0.0445(6) 0.0616(8) 0.0407(6) 0.0083(6) 0.0173(5) 0.0022(5) O3 0.0278(5) 0.0273(5) 0.0285(5) 0.0065(4) 0.0029(4) -0.0016(4) C1 0.0490(9) 0.0367(8) 0.0320(7) 0.0025(6) -0.0054(7) -0.0030(7) C2 0.0245(6) 0.0339(7) 0.0415(8) 0.0011(6) 0.0032(6) 0.0015(5) C3 0.0472(9) 0.0249(7) 0.0437(8) -0.0005(6) 0.0095(7) -0.0014(6) C4 0.0287(7) 0.0312(7) 0.0377(8) 0.0031(6) 0.0028(6) -0.0076(5) C5 0.0393(8) 0.0354(8) 0.0307(7) 0.0038(6) 0.0027(6) -0.0081(6) C6 0.0316(7) 0.0419(8) 0.0469(9) 0.0170(7) -0.0056(6) -0.0046(6) C7 0.0365(8) 0.0354(8) 0.0648(11) 0.0171(7) 0.0159(8) 0.0118(6) C8 0.0206(6) 0.0260(6) 0.0254(6) 0.0019(5) 0.0034(5) 0.0000(5) C9 0.0177(5) 0.0305(6) 0.0276(6) 0.0006(5) -0.0002(5) -0.0024(5) C10 0.0233(6) 0.0274(6) 0.0233(6) 0.0019(5) -0.0008(5) -0.0049(5) C11 0.0240(7) 0.0549(10) 0.0409(8) -0.0134(7) 0.0068(6) 0.0018(6) C12 0.0251(6) 0.0406(8) 0.0317(7) -0.0063(6) -0.0018(5) -0.0054(6) C13 0.0192(5) 0.0331(7) 0.0210(6) -0.0020(5) 0.0032(5) 0.0008(5) C14 0.0274(6) 0.0392(8) 0.0268(7) 0.0033(6) 0.0046(5) 0.0019(5) C15 0.0476(9) 0.0618(10) 0.0238(7) 0.0061(7) 0.0019(6) -0.0006(8) C16 0.0624(11) 0.0731(13) 0.0232(7) -0.0082(8) -0.0004(7) -0.0107(10) C17 0.0474(9) 0.0507(9) 0.0324(8) -0.0164(7) 0.0058(7) -0.0107(7) C18 0.0269(6) 0.0355(7) 0.0276(7) -0.0065(6) 0.0070(5) -0.0033(5) C19 0.0450(8) 0.0358(8) 0.0355(8) 0.0099(6) 0.0056(6) 0.0005(6) C20 0.0566(11) 0.0465(10) 0.0622(11) 0.0285(9) 0.0193(9) 0.0094(8) C21 0.0419(10) 0.0547(12) 0.124(2) 0.0183(13) 0.0172(12) -0.0063(9) C22 0.0397(8) 0.0284(7) 0.0314(7) -0.0090(6) 0.0109(6) -0.0045(6) C23 0.0537(11) 0.0447(10) 0.0944(17) 0.0141(11) -0.0044(11) -0.0168(9) C24 0.0438(10) 0.0727(13) 0.0531(11) 0.0210(10) 0.0094(8) 0.0127(9) C25 0.0211(6) 0.0289(6) 0.0303(7) -0.0083(5) -0.0021(5) -0.0039(5) C26 0.0278(6) 0.0283(7) 0.0370(8) -0.0059(6) -0.0048(6) -0.0051(5) C27 0.0374(8) 0.0281(7) 0.0531(10) -0.0101(7) -0.0021(7) -0.0019(6) C28 0.0437(9) 0.0396(9) 0.0545(10) -0.0199(8) 0.0081(7) 0.0013(7) C29 0.0432(9) 0.0433(9) 0.0422(9) -0.0157(7) 0.0121(7) -0.0015(7) C30 0.0292(7) 0.0361(7) 0.0318(7) -0.0094(6) 0.0050(5) -0.0036(5) C31 0.0431(8) 0.0273(7) 0.0385(8) -0.0019(6) -0.0037(6) -0.0078(6) C32 0.0608(11) 0.0375(9) 0.0570(11) 0.0090(8) -0.0110(9) -0.0063(8) C33 0.0506(11) 0.0749(14) 0.0514(11) 0.0142(10) 0.0033(8) -0.0176(10) C34 0.0362(7) 0.0392(8) 0.0292(7) -0.0056(6) 0.0094(6) -0.0030(6) C35 0.0393(9) 0.0559(11) 0.0702(13) 0.0113(9) -0.0001(9) -0.0122(8) C36 0.0389(8) 0.0587(10) 0.0394(9) -0.0012(8) 0.0016(7) -0.0027(7) C37 0.0384(8) 0.0394(8) 0.0540(10) 0.0152(7) 0.0070(7) -0.0104(7) C38 0.0542(11) 0.0499(11) 0.0849(15) 0.0347(10) 0.0169(10) -0.0027(8) C39 0.0551(10) 0.0386(8) 0.0357(8) 0.0126(7) 0.0087(7) 0.0110(7) C40 0.0334(7) 0.0393(8) 0.0437(9) 0.0148(7) -0.0002(6) 0.0024(6) _refine_ls_extinction_method None _oxford_refine_ls_scale 3.593(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mg1 . Fe1 . 2.6326(4) yes Mg1 . N1 . 2.1024(11) yes Mg1 . N2 . 2.0971(11) yes Mg1 . O3 . 2.0706(10) yes Fe1 . C1 . 1.7224(17) yes Fe1 . C2 . 1.7233(16) yes Fe1 . C3 . 2.0824(15) yes Fe1 . C4 . 2.0811(14) yes Fe1 . C5 . 2.0910(15) yes Fe1 . C6 . 2.1052(15) yes Fe1 . C7 . 2.0956(15) yes N1 . C8 . 1.3349(16) yes N1 . C13 . 1.4405(16) yes N2 . C10 . 1.3370(17) yes N2 . C25 . 1.4481(17) yes O1 . C1 . 1.170(2) yes O2 . C2 . 1.1665(19) yes O3 . C37 . 1.4615(17) yes O3 . C40 . 1.4581(17) yes C3 . C4 . 1.412(2) yes C3 . C7 . 1.433(2) yes C3 . H31 . 0.974 no C4 . C5 . 1.421(2) yes C4 . H41 . 0.972 no C5 . C6 . 1.413(2) yes C5 . H51 . 0.983 no C6 . C7 . 1.406(3) yes C6 . H61 . 0.977 no C7 . H71 . 0.971 no C8 . C9 . 1.4063(18) yes C8 . C11 . 1.5147(18) yes C9 . C10 . 1.4029(19) yes C9 . H91 . 0.954 no C10 . C12 . 1.5190(18) yes C11 . H111 . 0.950 no C11 . H112 . 0.979 no C11 . H113 . 0.952 no C12 . H121 . 0.958 no C12 . H122 . 0.957 no C12 . H123 . 0.974 no C13 . C14 . 1.4093(19) yes C13 . C18 . 1.4114(19) yes C14 . C15 . 1.395(2) yes C14 . C19 . 1.523(2) yes C15 . C16 . 1.371(3) yes C15 . H151 . 0.948 no C16 . C17 . 1.375(3) yes C16 . H161 . 0.941 no C17 . C18 . 1.400(2) yes C17 . H171 . 0.925 no C18 . C22 . 1.519(2) yes C19 . C20 . 1.525(2) yes C19 . C21 . 1.534(3) yes C19 . H191 . 0.981 no C20 . H201 . 0.968 no C20 . H202 . 0.945 no C20 . H203 . 0.984 no C21 . H211 . 0.968 no C21 . H212 . 0.976 no C21 . H213 . 0.988 no C22 . C23 . 1.521(2) yes C22 . C24 . 1.517(2) yes C22 . H221 . 0.975 no C23 . H231 . 0.952 no C23 . H232 . 0.967 no C23 . H233 . 0.974 no C24 . H241 . 0.964 no C24 . H242 . 0.946 no C24 . H243 . 0.978 no C25 . C26 . 1.411(2) yes C25 . C30 . 1.404(2) yes C26 . C27 . 1.400(2) yes C26 . C31 . 1.521(2) yes C27 . C28 . 1.371(3) yes C27 . H271 . 0.941 no C28 . C29 . 1.381(3) yes C28 . H281 . 0.932 no C29 . C30 . 1.399(2) yes C29 . H291 . 0.946 no C30 . C34 . 1.521(2) yes C31 . C32 . 1.532(2) yes C31 . C33 . 1.530(2) yes C31 . H311 . 0.973 no C32 . H321 . 0.966 no C32 . H322 . 0.973 no C32 . H323 . 0.975 no C33 . H331 . 0.982 no C33 . H332 . 0.962 no C33 . H333 . 0.956 no C34 . C35 . 1.516(2) yes C34 . C36 . 1.529(2) yes C34 . H341 . 0.984 no C35 . H351 . 0.966 no C35 . H352 . 0.956 no C35 . H353 . 0.980 no C36 . H361 . 0.974 no C36 . H362 . 0.964 no C36 . H363 . 0.976 no C37 . C38 . 1.490(2) yes C37 . H371 . 0.986 no C37 . H372 . 0.951 no C38 . C39 . 1.492(3) yes C38 . H381 . 1.010 no C38 . H382 . 0.963 no C39 . C40 . 1.499(2) yes C39 . H391 . 0.954 no C39 . H392 . 0.954 no C40 . H401 . 0.980 no C40 . H402 . 0.959 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Fe1 . Mg1 . N1 . 122.23(3) yes Fe1 . Mg1 . N2 . 125.85(3) yes N1 . Mg1 . N2 . 90.97(4) yes Fe1 . Mg1 . O3 . 108.64(3) yes N1 . Mg1 . O3 . 102.03(4) yes N2 . Mg1 . O3 . 103.43(4) yes Mg1 . Fe1 . C1 . 88.63(6) yes Mg1 . Fe1 . C2 . 91.90(5) yes C1 . Fe1 . C2 . 90.47(7) yes Mg1 . Fe1 . C3 . 92.19(5) yes C1 . Fe1 . C3 . 167.86(7) yes C2 . Fe1 . C3 . 101.61(7) yes Mg1 . Fe1 . C4 . 71.88(4) yes C1 . Fe1 . C4 . 130.10(7) yes C2 . Fe1 . C4 . 134.18(7) yes C3 . Fe1 . C4 . 39.64(6) yes Mg1 . Fe1 . C5 . 96.16(4) yes C1 . Fe1 . C5 . 101.39(7) yes C2 . Fe1 . C5 . 165.79(7) yes C3 . Fe1 . C5 . 66.48(6) yes C4 . Fe1 . C5 . 39.81(6) yes Mg1 . Fe1 . C6 . 134.85(5) yes C1 . Fe1 . C6 . 104.68(7) yes C2 . Fe1 . C6 . 130.01(7) yes C3 . Fe1 . C6 . 66.52(7) yes C4 . Fe1 . C6 . 66.59(6) yes Mg1 . Fe1 . C7 . 132.19(5) yes C1 . Fe1 . C7 . 136.82(8) yes C2 . Fe1 . C7 . 99.92(7) yes C3 . Fe1 . C7 . 40.12(7) yes C4 . Fe1 . C7 . 66.77(6) yes C5 . Fe1 . C6 . 39.34(6) yes C5 . Fe1 . C7 . 66.05(7) yes C6 . Fe1 . C7 . 39.10(7) yes Mg1 . N1 . C8 . 119.34(8) yes Mg1 . N1 . C13 . 122.47(8) yes C8 . N1 . C13 . 118.17(10) yes Mg1 . N2 . C10 . 118.99(9) yes Mg1 . N2 . C25 . 124.70(8) yes C10 . N2 . C25 . 115.91(10) yes Mg1 . O3 . C37 . 128.96(9) yes Mg1 . O3 . C40 . 122.14(8) yes C37 . O3 . C40 . 108.40(11) yes O1 . C1 . Fe1 . 174.59(18) yes O2 . C2 . Fe1 . 175.04(13) yes Fe1 . C3 . C4 . 70.13(8) yes Fe1 . C3 . C7 . 70.43(9) yes C4 . C3 . C7 . 107.76(14) yes Fe1 . C3 . H31 . 125.4 no C4 . C3 . H31 . 125.8 no C7 . C3 . H31 . 126.4 no Fe1 . C4 . C3 . 70.23(8) yes Fe1 . C4 . C5 . 70.47(8) yes C3 . C4 . C5 . 107.72(13) yes Fe1 . C4 . H41 . 129.5 no C3 . C4 . H41 . 126.1 no C5 . C4 . H41 . 125.8 no Fe1 . C5 . C4 . 69.72(8) yes Fe1 . C5 . C6 . 70.87(9) yes C4 . C5 . C6 . 108.42(14) yes Fe1 . C5 . H51 . 125.2 no C4 . C5 . H51 . 125.8 no C6 . C5 . H51 . 125.8 no Fe1 . C6 . C5 . 69.78(8) yes Fe1 . C6 . C7 . 70.08(9) yes C5 . C6 . C7 . 108.10(14) yes Fe1 . C6 . H61 . 125.8 no C5 . C6 . H61 . 125.7 no C7 . C6 . H61 . 126.2 no Fe1 . C7 . C3 . 69.44(8) yes Fe1 . C7 . C6 . 70.82(9) yes C3 . C7 . C6 . 108.00(14) yes Fe1 . C7 . H71 . 124.4 no C3 . C7 . H71 . 124.2 no C6 . C7 . H71 . 127.8 no N1 . C8 . C9 . 124.40(12) yes N1 . C8 . C11 . 121.82(12) yes C9 . C8 . C11 . 113.78(11) yes C8 . C9 . C10 . 129.44(12) yes C8 . C9 . H91 . 115.2 no C10 . C9 . H91 . 115.1 no C9 . C10 . N2 . 124.42(11) yes C9 . C10 . C12 . 115.40(12) yes N2 . C10 . C12 . 120.18(12) yes C8 . C11 . H111 . 110.5 no C8 . C11 . H112 . 113.3 no H111 . C11 . H112 . 108.6 no C8 . C11 . H113 . 110.5 no H111 . C11 . H113 . 104.0 no H112 . C11 . H113 . 109.6 no C10 . C12 . H121 . 111.6 no C10 . C12 . H122 . 112.9 no H121 . C12 . H122 . 107.9 no C10 . C12 . H123 . 110.0 no H121 . C12 . H123 . 106.5 no H122 . C12 . H123 . 107.6 no N1 . C13 . C14 . 119.50(12) yes N1 . C13 . C18 . 120.14(12) yes C14 . C13 . C18 . 120.34(12) yes C13 . C14 . C15 . 118.55(14) yes C13 . C14 . C19 . 122.71(13) yes C15 . C14 . C19 . 118.68(14) yes C14 . C15 . C16 . 121.28(16) yes C14 . C15 . H151 . 119.1 no C16 . C15 . H151 . 119.6 no C15 . C16 . C17 . 120.35(15) yes C15 . C16 . H161 . 119.2 no C17 . C16 . H161 . 120.5 no C16 . C17 . C18 . 120.98(16) yes C16 . C17 . H171 . 120.0 no C18 . C17 . H171 . 119.1 no C13 . C18 . C17 . 118.48(14) yes C13 . C18 . C22 . 121.55(12) yes C17 . C18 . C22 . 119.86(13) yes C14 . C19 . C20 . 113.37(14) yes C14 . C19 . C21 . 110.57(15) yes C20 . C19 . C21 . 108.20(15) yes C14 . C19 . H191 . 108.3 no C20 . C19 . H191 . 107.8 no C21 . C19 . H191 . 108.5 no C19 . C20 . H201 . 108.3 no C19 . C20 . H202 . 111.6 no H201 . C20 . H202 . 107.5 no C19 . C20 . H203 . 110.9 no H201 . C20 . H203 . 110.5 no H202 . C20 . H203 . 108.0 no C19 . C21 . H211 . 107.5 no C19 . C21 . H212 . 109.5 no H211 . C21 . H212 . 108.4 no C19 . C21 . H213 . 111.9 no H211 . C21 . H213 . 110.3 no H212 . C21 . H213 . 109.2 no C18 . C22 . C23 . 113.10(14) yes C18 . C22 . C24 . 111.38(13) yes C23 . C22 . C24 . 107.73(16) yes C18 . C22 . H221 . 108.3 no C23 . C22 . H221 . 108.6 no C24 . C22 . H221 . 107.5 no C22 . C23 . H231 . 111.2 no C22 . C23 . H232 . 111.3 no H231 . C23 . H232 . 108.8 no C22 . C23 . H233 . 108.4 no H231 . C23 . H233 . 108.9 no H232 . C23 . H233 . 108.1 no C22 . C24 . H241 . 110.4 no C22 . C24 . H242 . 108.8 no H241 . C24 . H242 . 106.1 no C22 . C24 . H243 . 111.9 no H241 . C24 . H243 . 109.3 no H242 . C24 . H243 . 110.1 no N2 . C25 . C26 . 118.96(12) yes N2 . C25 . C30 . 120.26(12) yes C26 . C25 . C30 . 120.77(13) yes C25 . C26 . C27 . 118.23(14) yes C25 . C26 . C31 . 122.60(13) yes C27 . C26 . C31 . 119.12(14) yes C26 . C27 . C28 . 121.42(15) yes C26 . C27 . H271 . 117.0 no C28 . C27 . H271 . 121.6 no C27 . C28 . C29 . 119.95(15) yes C27 . C28 . H281 . 119.3 no C29 . C28 . H281 . 120.7 no C28 . C29 . C30 . 121.27(16) yes C28 . C29 . H291 . 119.6 no C30 . C29 . H291 . 119.1 no C25 . C30 . C29 . 118.34(14) yes C25 . C30 . C34 . 122.82(12) yes C29 . C30 . C34 . 118.82(14) yes C26 . C31 . C32 . 113.40(15) yes C26 . C31 . C33 . 111.68(13) yes C32 . C31 . C33 . 108.51(15) yes C26 . C31 . H311 . 109.2 no C32 . C31 . H311 . 107.2 no C33 . C31 . H311 . 106.5 no C31 . C32 . H321 . 108.3 no C31 . C32 . H322 . 109.7 no H321 . C32 . H322 . 109.4 no C31 . C32 . H323 . 110.6 no H321 . C32 . H323 . 109.1 no H322 . C32 . H323 . 109.7 no C31 . C33 . H331 . 110.2 no C31 . C33 . H332 . 109.2 no H331 . C33 . H332 . 109.5 no C31 . C33 . H333 . 110.1 no H331 . C33 . H333 . 107.2 no H332 . C33 . H333 . 110.6 no C30 . C34 . C35 . 111.80(14) yes C30 . C34 . C36 . 113.41(13) yes C35 . C34 . C36 . 108.68(14) yes C30 . C34 . H341 . 107.7 no C35 . C34 . H341 . 107.6 no C36 . C34 . H341 . 107.3 no C34 . C35 . H351 . 109.8 no C34 . C35 . H352 . 105.5 no H351 . C35 . H352 . 109.3 no C34 . C35 . H353 . 109.8 no H351 . C35 . H353 . 112.6 no H352 . C35 . H353 . 109.6 no C34 . C36 . H361 . 111.5 no C34 . C36 . H362 . 109.9 no H361 . C36 . H362 . 108.7 no C34 . C36 . H363 . 109.8 no H361 . C36 . H363 . 108.4 no H362 . C36 . H363 . 108.4 no O3 . C37 . C38 . 105.78(14) yes O3 . C37 . H371 . 108.2 no C38 . C37 . H371 . 110.1 no O3 . C37 . H372 . 109.6 no C38 . C37 . H372 . 113.4 no H371 . C37 . H372 . 109.5 no C37 . C38 . C39 . 106.00(14) yes C37 . C38 . H381 . 109.7 no C39 . C38 . H381 . 110.1 no C37 . C38 . H382 . 107.8 no C39 . C38 . H382 . 112.1 no H381 . C38 . H382 . 111.0 no C38 . C39 . C40 . 102.15(14) yes C38 . C39 . H391 . 112.2 no C40 . C39 . H391 . 110.3 no C38 . C39 . H392 . 112.6 no C40 . C39 . H392 . 111.2 no H391 . C39 . H392 . 108.3 no C39 . C40 . O3 . 105.43(12) yes C39 . C40 . H401 . 112.1 no O3 . C40 . H401 . 108.6 no C39 . C40 . H402 . 112.1 no O3 . C40 . H402 . 108.0 no H401 . C40 . H402 . 110.4 no data_MPB116 _database_code_depnum_ccdc_archive 'CCDC 924909' #TrackingRef 'MPB116 publish.cif' _chemical_name_systematic ; [{Ca(NacNac)(THF)}2{Cp4Fe5(CO)8}] ; _chemical_melting_point ? _cell_length_a 11.5470(3) _cell_length_b 12.4516(3) _cell_length_c 17.7694(6) _cell_angle_alpha 73.007(2) _cell_angle_beta 86.687(2) _cell_angle_gamma 63.809(3) _cell_volume 2184.90(13) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-p 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Ca 0.3641 1.2855 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370 1.3751 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe -1.1336 3.1974 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 _chemical_formula_sum 'C94 H118 Ca2 Fe5 N4 O10' _chemical_formula_moiety 'C94 H118 Ca2 Fe5 N4 O10' _chemical_compound_source ? _chemical_formula_weight 1823.39 _cell_measurement_reflns_used 11064 _cell_measurement_theta_min 4 _cell_measurement_theta_max 76 _cell_measurement_temperature 150 _exptl_crystal_description hexagonal _exptl_crystal_colour black _exptl_crystal_size_min 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_max 0.200 _exptl_crystal_density_diffrn 1.386 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 8.003 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis, (Oxford Diffraction, 2002)' _exptl_absorpt_correction_T_min 0.12 _exptl_absorpt_correction_T_max 0.20 _diffrn_measurement_device_type 'Oxford Diffraction SuperNova' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54180 _diffrn_measurement_method \w _computing_data_collection 'SuperNova, (Oxford Diffraction, 2010)' _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 21630 _reflns_number_total 9075 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_theta_min 4.145 _diffrn_reflns_theta_max 76.684 _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 73.617 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _reflns_limit_h_min -14 _reflns_limit_h_max 14 _reflns_limit_k_min -14 _reflns_limit_k_max 15 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _oxford_diffrn_Wilson_B_factor 1.36 _oxford_diffrn_Wilson_scale 0.04 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.52 _refine_diff_density_max 0.46 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 8036 _refine_ls_number_restraints 70 _refine_ls_number_parameters 565 _oxford_refine_ls_R_factor_ref 0.0296 _refine_ls_wR_factor_ref 0.0253 _refine_ls_goodness_of_fit_ref 1.1526 _refine_ls_shift/su_max 0.0016213 _refine_ls_shift/su_mean 0.0000711 # The values computed from all data _oxford_reflns_number_all 9039 _refine_ls_R_factor_all 0.0340 _refine_ls_wR_factor_all 0.0259 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 8365 _refine_ls_R_factor_gt 0.0309 _refine_ls_wR_factor_gt 0.0254 _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 13.5 -5.87 8.29 4.22 ; # Insert your own references if required - in alphabetical order 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Ca1 Ca 0.62433(2) 0.24714(2) 0.727282(14) 0.0157 1.0000 Uani . . . . . . Fe1 Fe 0.5000 0.5000 0.5000 0.0129 1.0000 Uani S . . . . . Fe2 Fe 0.603230(19) 0.628486(18) 0.529870(11) 0.0154 1.0000 Uani . . . . . . Fe3 Fe 0.733671(18) 0.450773(18) 0.472483(11) 0.0145 1.0000 Uani . . . . . . N1 N 0.61277(11) 0.27854(11) 0.85451(6) 0.0200 1.0000 Uani . . . . . . N2 N 0.82838(11) 0.08310(10) 0.79001(7) 0.0202 1.0000 Uani . . . . . . O1 O 0.69606(9) 0.37664(8) 0.64051(5) 0.0179 1.0000 Uani . . . . . . O2 O 0.43842(9) 0.44800(8) 0.66860(5) 0.0192 1.0000 Uani . . . . . . O3 O 0.60382(9) 0.22942(8) 0.59452(5) 0.0186 1.0000 Uani . . . . . . O4 O 0.74117(10) 0.68713(9) 0.39364(6) 0.0294 1.0000 Uani . . . . . . O5 O 0.52759(10) 0.10426(9) 0.75592(6) 0.0276 1.0000 Uani . . . . . . C1 C 0.65575(12) 0.44754(12) 0.57317(7) 0.0164 1.0000 Uani . . . . . . C2 C 0.41056(12) 0.48642(11) 0.59883(7) 0.0163 1.0000 Uani . . . . . . C3 C 0.53338(13) 0.32081(12) 0.54332(7) 0.0169 1.0000 Uani . . . . . . C4 C 0.70552(13) 0.62167(12) 0.44069(8) 0.0200 1.0000 Uani . . . . . . C5 C 0.6799(8) 0.7417(7) 0.5519(4) 0.0288 0.5000 Uani D U . 1 1 . C6 C 0.7064(8) 0.6383(10) 0.6202(5) 0.0280 0.5000 Uani D U . 1 1 . C7 C 0.5891(7) 0.6396(7) 0.6491(5) 0.0272 0.5000 Uani D U . 1 1 . C8 C 0.4907(8) 0.7475(7) 0.5963(4) 0.0283 0.5000 Uani D U . 1 1 . C9 C 0.5451(7) 0.8115(8) 0.5371(5) 0.0343 0.5000 Uani D U . 1 1 . C10 C 0.93691(14) 0.36700(16) 0.49792(11) 0.0341 1.0000 Uani . . . . . . C11 C 0.90598(14) 0.40742(14) 0.41456(10) 0.0321 1.0000 Uani . . . . . . C12 C 0.84169(14) 0.34197(14) 0.39987(9) 0.0296 1.0000 Uani . . . . . . C13 C 0.83353(14) 0.26176(13) 0.47292(10) 0.0300 1.0000 Uani . . . . . . C14 C 0.89366(15) 0.27631(14) 0.53238(9) 0.0322 1.0000 Uani . . . . . . C15 C 0.66261(15) 0.18316(14) 0.91953(8) 0.0249 1.0000 Uani . . . . . . C16 C 0.76449(15) 0.06465(14) 0.92336(8) 0.0275 1.0000 Uani . . . . . . C17 C 0.84934(14) 0.02445(13) 0.86656(8) 0.0246 1.0000 Uani . . . . . . C18 C 0.61008(18) 0.19559(17) 0.99870(9) 0.0369 1.0000 Uani . . . . . . C19 C 0.97351(17) -0.09535(16) 0.90070(10) 0.0379 1.0000 Uani . . . . . . C20 C 0.52475(14) 0.40108(13) 0.85999(8) 0.0230 1.0000 Uani . . . . . . C21 C 0.57472(15) 0.48723(14) 0.85802(8) 0.0257 1.0000 Uani . . . . . . C22 C 0.48752(18) 0.61021(16) 0.85347(10) 0.0359 1.0000 Uani . . . . . . C23 C 0.35553(19) 0.64941(17) 0.85068(12) 0.0439 1.0000 Uani . . . . . . C24 C 0.30781(17) 0.56442(17) 0.85439(11) 0.0392 1.0000 Uani . . . . . . C25 C 0.39065(15) 0.43877(15) 0.86043(9) 0.0280 1.0000 Uani . . . . . . C26 C 0.71980(16) 0.44812(14) 0.85951(9) 0.0292 1.0000 Uani . . . . . . C27 C 0.7921(2) 0.36137(19) 0.93998(12) 0.0503 1.0000 Uani . . . . . . C28 C 0.75467(18) 0.55794(16) 0.83640(10) 0.0354 1.0000 Uani . . . . . . C29 C 0.33220(16) 0.34880(16) 0.86822(9) 0.0314 1.0000 Uani . . . . . . C30 C 0.2597(2) 0.3376(2) 0.94343(11) 0.0493 1.0000 Uani . . . . . . C31 C 0.24020(19) 0.3865(2) 0.79669(10) 0.0418 1.0000 Uani . . . . . . C32 C 0.93374(13) 0.05053(12) 0.74086(8) 0.0223 1.0000 Uani . . . . . . C33 C 1.02260(14) 0.10073(14) 0.73859(9) 0.0261 1.0000 Uani . . . . . . C34 C 1.12363(15) 0.07134(15) 0.68981(10) 0.0335 1.0000 Uani . . . . . . C35 C 1.13635(16) -0.00254(16) 0.64249(12) 0.0403 1.0000 Uani . . . . . . C36 C 1.04585(17) -0.04755(16) 0.64266(12) 0.0393 1.0000 Uani . . . . . . C37 C 0.94388(14) -0.02249(13) 0.69124(10) 0.0282 1.0000 Uani . . . . . . C38 C 1.00796(17) 0.18858(17) 0.78585(9) 0.0342 1.0000 Uani . . . . . . C39 C 0.99189(16) 0.31534(15) 0.73158(10) 0.0324 1.0000 Uani . . . . . . C40 C 1.1210(3) 0.1310(2) 0.84843(13) 0.0686 1.0000 Uani . . . . . . C41 C 0.84988(15) -0.07767(14) 0.69119(10) 0.0318 1.0000 Uani . . . . . . C42 C 0.81057(18) -0.06959(16) 0.60834(11) 0.0391 1.0000 Uani . . . . . . C43 C 0.9063(2) -0.21426(17) 0.74334(12) 0.0441 1.0000 Uani . . . . . . C44 C 0.48450(18) 0.05724(16) 0.70292(10) 0.0353 1.0000 Uani . . . . . . C45 C 0.5167(2) -0.07772(16) 0.74584(11) 0.0412 1.0000 Uani . . . . . . C46 C 0.57323(19) -0.10115(15) 0.82788(10) 0.0370 1.0000 Uani . . . . . . C47 C 0.52637(17) 0.02868(15) 0.83480(9) 0.0331 1.0000 Uani . . . . . . C51 C 0.7085(8) 0.7046(7) 0.5726(5) 0.0335 0.5000 Uani D U . 1 2 . C61 C 0.6823(9) 0.6248(10) 0.6375(6) 0.0396 0.5000 Uani D U . 1 2 . C71 C 0.5477(7) 0.6724(7) 0.6362(4) 0.0297 0.5000 Uani D U . 1 2 . C81 C 0.4880(9) 0.7813(8) 0.5719(5) 0.0341 0.5000 Uani D U . 1 2 . C91 C 0.5913(8) 0.7991(8) 0.5338(6) 0.0318 0.5000 Uani D U . 1 2 . H51 H 0.7447 0.7609 0.5200 0.0353 0.5000 Uiso R . . 1 1 . H61 H 0.7930 0.5747 0.6441 0.0320 0.5000 Uiso R . . 1 1 . H71 H 0.5782 0.5805 0.6959 0.0321 0.5000 Uiso R . . 1 1 . H81 H 0.3979 0.7751 0.6003 0.0359 0.5000 Uiso R . . 1 1 . H91 H 0.4989 0.8890 0.4944 0.0381 0.5000 Uiso R . . 1 1 . H101 H 0.9798 0.3984 0.5252 0.0434 1.0000 Uiso R . . . . . H111 H 0.9259 0.4695 0.3761 0.0403 1.0000 Uiso R . . . . . H121 H 0.8107 0.3499 0.3479 0.0378 1.0000 Uiso R . . . . . H131 H 0.7904 0.2067 0.4801 0.0369 1.0000 Uiso R . . . . . H141 H 0.9013 0.2329 0.5882 0.0403 1.0000 Uiso R . . . . . H161 H 0.7814 0.0051 0.9723 0.0337 1.0000 Uiso R . . . . . H181 H 0.6776 0.1451 1.0399 0.0577 1.0000 Uiso R . . . . . H182 H 0.5750 0.2800 1.0007 0.0569 1.0000 Uiso R . . . . . H183 H 0.5451 0.1645 1.0092 0.0576 1.0000 Uiso R . . . . . H191 H 0.9513 -0.1623 0.9318 0.0599 1.0000 Uiso R . . . . . H192 H 1.0239 -0.1224 0.8585 0.0590 1.0000 Uiso R . . . . . H193 H 1.0246 -0.0831 0.9356 0.0599 1.0000 Uiso R . . . . . H221 H 0.5193 0.6690 0.8526 0.0439 1.0000 Uiso R . . . . . H231 H 0.2984 0.7336 0.8480 0.0539 1.0000 Uiso R . . . . . H241 H 0.2181 0.5894 0.8540 0.0474 1.0000 Uiso R . . . . . H261 H 0.7555 0.4013 0.8219 0.0358 1.0000 Uiso R . . . . . H271 H 0.7500 0.4016 0.9796 0.0764 1.0000 Uiso R . . . . . H272 H 0.7921 0.2812 0.9539 0.0769 1.0000 Uiso R . . . . . H273 H 0.8815 0.3483 0.9402 0.0772 1.0000 Uiso R . . . . . H281 H 0.8469 0.5293 0.8297 0.0532 1.0000 Uiso R . . . . . H282 H 0.7082 0.6198 0.7857 0.0531 1.0000 Uiso R . . . . . H283 H 0.7327 0.6029 0.8767 0.0527 1.0000 Uiso R . . . . . H291 H 0.4020 0.2653 0.8720 0.0390 1.0000 Uiso R . . . . . H301 H 0.2368 0.2690 0.9515 0.0757 1.0000 Uiso R . . . . . H302 H 0.1812 0.4150 0.9402 0.0759 1.0000 Uiso R . . . . . H303 H 0.3146 0.3193 0.9893 0.0763 1.0000 Uiso R . . . . . H311 H 0.1666 0.4671 0.7921 0.0648 1.0000 Uiso R . . . . . H312 H 0.2117 0.3235 0.8036 0.0646 1.0000 Uiso R . . . . . H313 H 0.2835 0.3916 0.7488 0.0648 1.0000 Uiso R . . . . . H341 H 1.1818 0.1040 0.6882 0.0407 1.0000 Uiso R . . . . . H351 H 1.2029 -0.0199 0.6092 0.0488 1.0000 Uiso R . . . . . H361 H 1.0520 -0.0951 0.6096 0.0501 1.0000 Uiso R . . . . . H381 H 0.9312 0.1994 0.8150 0.0416 1.0000 Uiso R . . . . . H391 H 0.9195 0.3527 0.6930 0.0505 1.0000 Uiso R . . . . . H392 H 0.9759 0.3731 0.7626 0.0496 1.0000 Uiso R . . . . . H393 H 1.0675 0.3082 0.7042 0.0498 1.0000 Uiso R . . . . . H401 H 1.1990 0.1207 0.8225 0.1059 1.0000 Uiso R . . . . . H402 H 1.1271 0.0516 0.8806 0.1056 1.0000 Uiso R . . . . . H403 H 1.1022 0.1871 0.8801 0.1056 1.0000 Uiso R . . . . . H411 H 0.7727 -0.0308 0.7146 0.0385 1.0000 Uiso R . . . . . H421 H 0.8834 -0.1237 0.5856 0.0600 1.0000 Uiso R . . . . . H422 H 0.7773 0.0156 0.5748 0.0596 1.0000 Uiso R . . . . . H423 H 0.7431 -0.0966 0.6110 0.0597 1.0000 Uiso R . . . . . H431 H 0.8472 -0.2488 0.7420 0.0680 1.0000 Uiso R . . . . . H432 H 0.9870 -0.2652 0.7246 0.0678 1.0000 Uiso R . . . . . H433 H 0.9218 -0.2205 0.7972 0.0677 1.0000 Uiso R . . . . . H441 H 0.5273 0.0654 0.6556 0.0441 1.0000 Uiso R . . . . . H442 H 0.3929 0.1071 0.6911 0.0448 1.0000 Uiso R . . . . . H451 H 0.4417 -0.0939 0.7489 0.0520 1.0000 Uiso R . . . . . H452 H 0.5814 -0.1323 0.7189 0.0510 1.0000 Uiso R . . . . . H461 H 0.5434 -0.1524 0.8685 0.0447 1.0000 Uiso R . . . . . H462 H 0.6677 -0.1416 0.8311 0.0459 1.0000 Uiso R . . . . . H471 H 0.4405 0.0583 0.8528 0.0415 1.0000 Uiso R . . . . . H472 H 0.5835 0.0327 0.8690 0.0412 1.0000 Uiso R . . . . . H511 H 0.7949 0.6949 0.5570 0.0413 0.5000 Uiso R . . 1 2 . H611 H 0.7457 0.5504 0.6775 0.0445 0.5000 Uiso R . . 1 2 . H711 H 0.5019 0.6355 0.6754 0.0351 0.5000 Uiso R . . 1 2 . H811 H 0.3954 0.8347 0.5581 0.0392 0.5000 Uiso R . . 1 2 . H911 H 0.5810 0.8689 0.4871 0.0369 0.5000 Uiso R . . 1 2 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ca1 0.01825(12) 0.01581(11) 0.01240(11) -0.00416(9) 0.00015(9) -0.00679(9) Fe1 0.01369(13) 0.01414(13) 0.01136(12) -0.00586(10) 0.00193(10) -0.00555(10) Fe2 0.01782(10) 0.01547(10) 0.01457(10) -0.00737(7) 0.00048(7) -0.00700(8) Fe3 0.01372(9) 0.01495(9) 0.01396(10) -0.00543(7) 0.00204(7) -0.00493(7) N1 0.0265(6) 0.0232(6) 0.0144(5) -0.0090(4) 0.0037(4) -0.0127(5) N2 0.0194(5) 0.0194(5) 0.0192(5) -0.0040(4) 0.0000(4) -0.0073(4) O1 0.0202(4) 0.0204(4) 0.0131(4) -0.0034(3) -0.0003(3) -0.0097(4) O2 0.0201(4) 0.0224(5) 0.0122(4) -0.0061(4) 0.0029(3) -0.0065(4) O3 0.0225(5) 0.0148(4) 0.0165(4) -0.0049(4) -0.0013(4) -0.0062(4) O4 0.0317(6) 0.0236(5) 0.0329(6) -0.0063(4) 0.0120(4) -0.0147(4) O5 0.0316(5) 0.0235(5) 0.0301(5) -0.0053(4) 0.0024(4) -0.0159(4) C1 0.0163(6) 0.0190(6) 0.0158(6) -0.0083(5) 0.0028(5) -0.0076(5) C2 0.0182(6) 0.0148(6) 0.0166(6) -0.0086(5) 0.0041(5) -0.0059(5) C3 0.0211(6) 0.0176(6) 0.0153(6) -0.0093(5) 0.0059(5) -0.0091(5) C4 0.0184(6) 0.0216(6) 0.0202(6) -0.0073(5) 0.0013(5) -0.0083(5) C5 0.048(5) 0.031(4) 0.022(3) -0.010(2) -0.002(3) -0.028(3) C6 0.033(2) 0.026(3) 0.026(4) -0.013(3) -0.011(2) -0.009(2) C7 0.047(4) 0.021(3) 0.012(2) -0.0089(18) -0.009(2) -0.010(2) C8 0.027(2) 0.029(4) 0.031(4) -0.027(3) 0.001(3) -0.003(3) C9 0.048(4) 0.0173(19) 0.031(3) -0.0144(19) -0.016(3) -0.002(3) C10 0.0128(6) 0.0403(9) 0.0490(10) -0.0238(8) 0.0015(6) -0.0051(6) C11 0.0207(7) 0.0255(7) 0.0416(9) -0.0088(6) 0.0193(6) -0.0055(6) C12 0.0225(7) 0.0311(8) 0.0249(7) -0.0177(6) 0.0044(6) 0.0025(6) C13 0.0230(7) 0.0178(7) 0.0460(9) -0.0157(6) 0.0122(6) -0.0036(6) C14 0.0229(7) 0.0262(7) 0.0246(7) -0.0038(6) 0.0040(6) 0.0065(6) C15 0.0325(8) 0.0305(7) 0.0150(6) -0.0067(5) 0.0019(5) -0.0170(6) C16 0.0341(8) 0.0274(7) 0.0160(6) 0.0002(5) -0.0011(6) -0.0133(6) C17 0.0248(7) 0.0219(7) 0.0219(7) -0.0015(5) -0.0038(5) -0.0084(6) C18 0.0510(10) 0.0402(9) 0.0150(7) -0.0065(6) 0.0050(7) -0.0178(8) C19 0.0339(9) 0.0304(8) 0.0290(8) 0.0029(7) -0.0069(7) -0.0028(7) C20 0.0309(7) 0.0270(7) 0.0138(6) -0.0104(5) 0.0034(5) -0.0127(6) C21 0.0372(8) 0.0295(7) 0.0160(6) -0.0118(6) 0.0044(6) -0.0168(6) C22 0.0456(10) 0.0319(8) 0.0392(9) -0.0206(7) 0.0089(7) -0.0193(7) C23 0.0446(10) 0.0321(9) 0.0568(12) -0.0279(8) 0.0129(9) -0.0106(8) C24 0.0328(9) 0.0410(9) 0.0480(10) -0.0267(8) 0.0104(7) -0.0126(7) C25 0.0320(8) 0.0341(8) 0.0220(7) -0.0153(6) 0.0060(6) -0.0144(6) C26 0.0372(8) 0.0285(7) 0.0270(7) -0.0101(6) 0.0025(6) -0.0178(6) C27 0.0556(12) 0.0485(11) 0.0456(11) 0.0057(9) -0.0194(9) -0.0316(10) C28 0.0455(9) 0.0362(8) 0.0335(8) -0.0128(7) 0.0013(7) -0.0242(8) C29 0.0311(8) 0.0407(9) 0.0298(8) -0.0167(7) 0.0083(6) -0.0193(7) C30 0.0550(12) 0.0711(14) 0.0328(9) -0.0185(9) 0.0166(9) -0.0371(11) C31 0.0427(10) 0.0671(12) 0.0334(9) -0.0195(9) 0.0081(7) -0.0376(9) C32 0.0187(6) 0.0168(6) 0.0235(7) -0.0011(5) -0.0003(5) -0.0037(5) C33 0.0213(7) 0.0280(7) 0.0234(7) -0.0026(6) -0.0025(5) -0.0088(6) C34 0.0192(7) 0.0339(8) 0.0424(9) -0.0074(7) 0.0018(6) -0.0099(6) C35 0.0247(8) 0.0331(8) 0.0594(11) -0.0199(8) 0.0195(8) -0.0077(7) C36 0.0358(9) 0.0310(8) 0.0561(11) -0.0258(8) 0.0199(8) -0.0131(7) C37 0.0245(7) 0.0189(7) 0.0388(8) -0.0118(6) 0.0070(6) -0.0060(6) C38 0.0378(9) 0.0533(10) 0.0251(8) -0.0139(7) 0.0040(6) -0.0307(8) C39 0.0290(8) 0.0377(9) 0.0355(9) -0.0161(7) 0.0003(7) -0.0156(7) C40 0.104(2) 0.0682(14) 0.0435(12) 0.0076(10) -0.0373(12) -0.0565(15) C41 0.0303(8) 0.0265(7) 0.0453(9) -0.0217(7) 0.0147(7) -0.0131(6) C42 0.0398(9) 0.0333(9) 0.0518(11) -0.0239(8) 0.0106(8) -0.0167(7) C43 0.0513(11) 0.0335(9) 0.0530(11) -0.0161(8) 0.0191(9) -0.0235(8) C44 0.0425(9) 0.0342(8) 0.0340(8) -0.0005(7) -0.0089(7) -0.0256(7) C45 0.0582(11) 0.0295(8) 0.0415(10) -0.0091(7) -0.0009(8) -0.0247(8) C46 0.0521(10) 0.0264(8) 0.0288(8) -0.0046(6) 0.0084(7) -0.0171(7) C47 0.0433(9) 0.0353(8) 0.0280(8) -0.0106(7) 0.0106(7) -0.0240(7) C51 0.028(2) 0.038(4) 0.044(5) -0.025(3) -0.006(3) -0.015(3) C61 0.055(5) 0.031(3) 0.026(4) -0.014(2) -0.016(3) -0.008(3) C71 0.054(4) 0.031(4) 0.015(3) -0.014(3) 0.008(3) -0.024(3) C81 0.035(3) 0.032(4) 0.031(4) -0.022(3) -0.003(3) -0.003(2) C91 0.049(4) 0.020(3) 0.032(2) -0.013(2) -0.001(3) -0.017(3) _refine_ls_extinction_method None _oxford_refine_ls_scale 4.379(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ca1 . N1 . 2.3911(11) yes Ca1 . N2 . 2.3855(11) yes Ca1 . O1 . 2.2895(9) yes Ca1 . O2 . 2.4384(9) yes Ca1 . O3 . 2.4669(9) yes Ca1 . O5 . 2.4148(10) yes Fe1 . C1 2_666 2.0221(12) yes Fe1 . C3 2_666 1.9976(12) yes Fe1 . C2 2_666 1.9875(12) yes Fe1 . Fe2 2_666 2.5524(2) yes Fe1 . Fe3 2_666 2.5412(2) yes Fe1 . Fe2 . 2.5524(2) yes Fe1 . Fe3 . 2.5412(2) yes Fe1 . C1 . 2.0221(12) yes Fe1 . C2 . 1.9875(12) yes Fe1 . C3 . 1.9976(12) yes Fe2 . C3 2_666 1.8591(13) yes Fe2 . Fe3 . 2.5307(3) yes Fe2 . C1 . 1.9674(13) yes Fe2 . C4 . 1.9202(14) yes Fe2 . C5 . 2.095(8) yes Fe2 . C6 . 2.116(11) yes Fe2 . C7 . 2.155(8) yes Fe2 . C8 . 2.103(7) yes Fe2 . C9 . 2.114(9) yes Fe2 . C3 2_666 1.8591(13) yes Fe2 . Fe3 . 2.5307(3) yes Fe2 . C1 . 1.9674(13) yes Fe2 . C4 . 1.9202(14) yes Fe2 . C51 . 2.121(9) yes Fe2 . C61 . 2.146(12) yes Fe2 . C71 . 2.106(8) yes Fe2 . C81 . 2.105(9) yes Fe2 . C91 . 2.089(9) yes Fe3 . C2 2_666 1.8724(13) yes Fe3 . C1 . 1.9535(13) yes Fe3 . C4 . 1.9133(14) yes Fe3 . C10 . 2.1180(14) yes Fe3 . C11 . 2.1094(14) yes Fe3 . C12 . 2.0977(14) yes Fe3 . C13 . 2.1126(14) yes Fe3 . C14 . 2.1443(14) yes N1 . C15 . 1.3222(18) yes N1 . C20 . 1.4411(18) yes N2 . C17 . 1.3205(18) yes N2 . C32 . 1.4338(18) yes O1 . C1 . 1.2295(16) yes O2 . C2 . 1.1971(16) yes O3 . C3 . 1.2032(16) yes O4 . C4 . 1.1794(17) yes O5 . C44 . 1.4529(19) yes O5 . C47 . 1.4453(19) yes C5 . C6 . 1.417(6) yes C5 . C9 . 1.403(6) yes C5 . H51 . 0.984 no C6 . C7 . 1.415(7) yes C6 . H61 . 0.980 no C7 . C8 . 1.420(6) yes C7 . H71 . 0.980 no C8 . C9 . 1.417(7) yes C8 . H81 . 0.975 no C9 . H91 . 0.978 no C10 . C11 . 1.429(2) yes C10 . C14 . 1.399(3) yes C10 . H101 . 0.971 no C11 . C12 . 1.402(2) yes C11 . H111 . 0.973 no C12 . C13 . 1.415(2) yes C12 . H121 . 0.972 no C13 . C14 . 1.392(2) yes C13 . H131 . 0.988 no C14 . H141 . 0.969 no C15 . C16 . 1.409(2) yes C15 . C18 . 1.522(2) yes C16 . C17 . 1.406(2) yes C16 . H161 . 0.927 no C17 . C19 . 1.527(2) yes C18 . H181 . 0.950 no C18 . H182 . 0.957 no C18 . H183 . 0.972 no C19 . H191 . 0.985 no C19 . H192 . 0.969 no C19 . H193 . 0.965 no C20 . C21 . 1.417(2) yes C20 . C25 . 1.406(2) yes C21 . C22 . 1.393(2) yes C21 . C26 . 1.524(2) yes C22 . C23 . 1.379(3) yes C22 . H221 . 0.949 no C23 . C24 . 1.378(3) yes C23 . H231 . 0.949 no C24 . C25 . 1.402(2) yes C24 . H241 . 0.941 no C25 . C29 . 1.515(2) yes C26 . C27 . 1.532(2) yes C26 . C28 . 1.530(2) yes C26 . H261 . 0.970 no C27 . H271 . 0.967 no C27 . H272 . 0.956 no C27 . H273 . 0.971 no C28 . H281 . 0.975 no C28 . H282 . 0.989 no C28 . H283 . 0.990 no C29 . C30 . 1.540(2) yes C29 . C31 . 1.527(2) yes C29 . H291 . 0.981 no C30 . H301 . 0.971 no C30 . H302 . 0.978 no C30 . H303 . 0.971 no C31 . H311 . 0.971 no C31 . H312 . 0.952 no C31 . H313 . 0.963 no C32 . C33 . 1.411(2) yes C32 . C37 . 1.407(2) yes C33 . C34 . 1.392(2) yes C33 . C38 . 1.512(2) yes C34 . C35 . 1.376(3) yes C34 . H341 . 0.921 no C35 . C36 . 1.386(3) yes C35 . H351 . 0.929 no C36 . C37 . 1.394(2) yes C36 . H361 . 0.928 no C37 . C41 . 1.520(2) yes C38 . C39 . 1.526(2) yes C38 . C40 . 1.526(3) yes C38 . H381 . 0.976 no C39 . H391 . 0.960 no C39 . H392 . 0.978 no C39 . H393 . 0.957 no C40 . H401 . 0.962 no C40 . H402 . 0.960 no C40 . H403 . 0.966 no C41 . C42 . 1.528(3) yes C41 . C43 . 1.532(2) yes C41 . H411 . 0.974 no C42 . H421 . 0.971 no C42 . H422 . 0.962 no C42 . H423 . 0.969 no C43 . H431 . 0.958 no C43 . H432 . 0.974 no C43 . H433 . 0.957 no C44 . C45 . 1.508(2) yes C44 . H441 . 0.953 no C44 . H442 . 0.958 no C45 . C46 . 1.526(2) yes C45 . H451 . 0.968 no C45 . H452 . 0.975 no C46 . C47 . 1.502(2) yes C46 . H461 . 0.971 no C46 . H462 . 0.976 no C47 . H471 . 0.965 no C47 . H472 . 0.950 no C51 . C61 . 1.402(7) yes C51 . C91 . 1.385(6) yes C51 . H511 . 0.983 no C61 . C71 . 1.396(7) yes C61 . H611 . 0.988 no C71 . C81 . 1.407(6) yes C71 . H711 . 0.980 no C81 . C91 . 1.408(7) yes C81 . H811 . 0.976 no C91 . H911 . 0.979 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Ca1 . N2 . 79.79(4) yes N1 . Ca1 . O1 . 110.41(4) yes N2 . Ca1 . O1 . 98.86(4) yes N1 . Ca1 . O2 . 93.44(4) yes N2 . Ca1 . O2 . 165.67(4) yes O1 . Ca1 . O2 . 71.49(3) yes N1 . Ca1 . O3 . 172.21(4) yes N2 . Ca1 . O3 . 107.33(4) yes O1 . Ca1 . O3 . 72.14(3) yes O2 . Ca1 . O3 . 80.30(3) yes N1 . Ca1 . O5 . 97.48(4) yes N2 . Ca1 . O5 . 91.59(4) yes O1 . Ca1 . O5 . 151.50(4) yes O2 . Ca1 . O5 . 101.87(3) yes O3 . Ca1 . O5 . 79.45(3) yes C1 2_666 Fe1 . C3 2_666 84.55(5) yes C1 2_666 Fe1 . C2 2_666 84.21(5) yes C3 2_666 Fe1 . C2 2_666 73.47(5) yes C1 2_666 Fe1 . Fe2 2_666 49.29(4) yes C3 2_666 Fe1 . Fe2 2_666 133.73(4) yes C2 2_666 Fe1 . Fe2 2_666 95.70(4) yes C1 2_666 Fe1 . Fe3 2_666 49.09(4) yes C3 2_666 Fe1 . Fe3 2_666 94.97(4) yes C2 2_666 Fe1 . Fe3 2_666 133.10(4) yes Fe2 2_666 Fe1 . Fe3 2_666 59.580(7) yes C1 2_666 Fe1 . Fe2 . 130.71(4) yes C3 2_666 Fe1 . Fe2 . 46.27(4) yes C2 2_666 Fe1 . Fe2 . 84.30(4) yes Fe2 2_666 Fe1 . Fe2 . 179.995 yes Fe3 2_666 Fe1 . Fe2 . 120.420(7) yes C1 2_666 Fe1 . Fe3 . 130.91(4) yes C3 2_666 Fe1 . Fe3 . 85.03(4) yes C2 2_666 Fe1 . Fe3 . 46.90(4) yes Fe2 2_666 Fe1 . Fe3 . 120.420(7) yes Fe3 2_666 Fe1 . Fe3 . 179.995 yes C1 2_666 Fe1 . C1 . 179.994 yes C3 2_666 Fe1 . C1 . 95.45(5) yes C2 2_666 Fe1 . C1 . 95.79(5) yes Fe2 2_666 Fe1 . C1 . 130.71(4) yes Fe3 2_666 Fe1 . C1 . 130.91(4) yes C1 2_666 Fe1 . C2 . 95.79(5) yes C3 2_666 Fe1 . C2 . 106.53(5) yes C2 2_666 Fe1 . C2 . 179.994 yes Fe2 2_666 Fe1 . C2 . 84.30(4) yes Fe3 2_666 Fe1 . C2 . 46.90(4) yes C1 2_666 Fe1 . C3 . 95.45(5) yes C3 2_666 Fe1 . C3 . 179.994 yes C2 2_666 Fe1 . C3 . 106.53(5) yes Fe2 2_666 Fe1 . C3 . 46.27(4) yes Fe3 2_666 Fe1 . C3 . 85.03(4) yes Fe2 . Fe1 . Fe3 . 59.580(7) yes Fe2 . Fe1 . C1 . 49.29(4) yes Fe3 . Fe1 . C1 . 49.09(4) yes Fe2 . Fe1 . C2 . 95.70(4) yes Fe3 . Fe1 . C2 . 133.10(4) yes C1 . Fe1 . C2 . 84.21(5) yes Fe2 . Fe1 . C3 . 133.73(4) yes Fe3 . Fe1 . C3 . 94.97(4) yes C1 . Fe1 . C3 . 84.55(5) yes C2 . Fe1 . C3 . 73.47(5) yes Fe1 . Fe2 . C3 2_666 50.94(4) yes Fe1 . Fe2 . Fe3 . 59.989(6) yes C3 2_666 Fe2 . Fe3 . 88.22(4) yes Fe1 . Fe2 . C1 . 51.17(4) yes C3 2_666 Fe2 . C1 . 101.99(5) yes Fe3 . Fe2 . C1 . 49.56(4) yes Fe1 . Fe2 . C4 . 94.60(4) yes C3 2_666 Fe2 . C4 . 84.73(6) yes Fe3 . Fe2 . C4 . 48.57(4) yes C1 . Fe2 . C4 . 97.42(5) yes Fe1 . Fe2 . C5 . 177.3(2) yes C3 2_666 Fe2 . C5 . 126.5(2) yes Fe3 . Fe2 . C5 . 121.9(2) yes C1 . Fe2 . C5 . 131.5(2) yes C4 . Fe2 . C5 . 85.9(2) yes Fe1 . Fe2 . C6 . 142.6(2) yes C3 2_666 Fe2 . C6 . 157.3(3) yes Fe3 . Fe2 . C6 . 114.3(3) yes C1 . Fe2 . C6 . 95.4(3) yes C4 . Fe2 . C6 . 107.6(2) yes Fe1 . Fe2 . C7 . 114.3(2) yes C3 2_666 Fe2 . C7 . 126.7(2) yes Fe3 . Fe2 . C7 . 132.41(18) yes C1 . Fe2 . C7 . 88.4(2) yes C4 . Fe2 . C7 . 146.2(2) yes Fe1 . Fe2 . C8 . 113.4(2) yes C3 2_666 Fe2 . C8 . 94.4(2) yes Fe3 . Fe2 . C8 . 168.3(2) yes C1 . Fe2 . C8 . 118.8(2) yes C4 . Fe2 . C8 . 143.0(2) yes Fe1 . Fe2 . C9 . 138.5(2) yes C3 2_666 Fe2 . C9 . 93.6(2) yes Fe3 . Fe2 . C9 . 152.0(2) yes C1 . Fe2 . C9 . 154.7(3) yes C4 . Fe2 . C9 . 103.8(2) yes C5 . Fe2 . C6 . 39.3(2) yes C5 . Fe2 . C7 . 66.1(3) yes C6 . Fe2 . C7 . 38.7(2) yes C5 . Fe2 . C8 . 65.1(3) yes C6 . Fe2 . C8 . 64.2(3) yes C7 . Fe2 . C8 . 38.93(18) yes C5 . Fe2 . C9 . 38.9(2) yes C6 . Fe2 . C9 . 65.3(4) yes C7 . Fe2 . C9 . 66.4(3) yes C8 . Fe2 . C9 . 39.3(2) yes Fe1 . Fe2 . C3 2_666 50.94(4) yes Fe1 . Fe2 . Fe3 . 59.989(6) yes C3 2_666 Fe2 . Fe3 . 88.22(4) yes Fe1 . Fe2 . C1 . 51.17(4) yes C3 2_666 Fe2 . C1 . 101.99(5) yes Fe3 . Fe2 . C1 . 49.56(4) yes Fe1 . Fe2 . C4 . 94.60(4) yes C3 2_666 Fe2 . C4 . 84.73(6) yes Fe3 . Fe2 . C4 . 48.57(4) yes C1 . Fe2 . C4 . 97.42(5) yes Fe1 . Fe2 . C51 . 169.2(2) yes C3 2_666 Fe2 . C51 . 139.7(2) yes Fe3 . Fe2 . C51 . 116.3(2) yes C1 . Fe2 . C51 . 118.3(2) yes C4 . Fe2 . C51 . 88.8(2) yes Fe1 . Fe2 . C61 . 132.4(3) yes C3 2_666 Fe2 . C61 . 152.6(3) yes Fe3 . Fe2 . C61 . 117.5(3) yes C1 . Fe2 . C61 . 89.4(3) yes C4 . Fe2 . C61 . 118.8(2) yes Fe1 . Fe2 . C71 . 112.2(2) yes C3 2_666 Fe2 . C71 . 114.8(2) yes Fe3 . Fe2 . C71 . 143.7(2) yes C1 . Fe2 . C71 . 96.5(2) yes C4 . Fe2 . C71 . 152.9(2) yes Fe1 . Fe2 . C81 . 118.6(3) yes C3 2_666 Fe2 . C81 . 88.8(2) yes Fe3 . Fe2 . C81 . 176.9(2) yes C1 . Fe2 . C81 . 132.2(2) yes C4 . Fe2 . C81 . 130.1(2) yes Fe1 . Fe2 . C91 . 150.8(2) yes C3 2_666 Fe2 . C91 . 102.5(2) yes Fe3 . Fe2 . C91 . 140.8(2) yes C1 . Fe2 . C91 . 153.6(3) yes C4 . Fe2 . C91 . 94.4(2) yes C51 . Fe2 . C61 . 38.4(2) yes C51 . Fe2 . C71 . 64.1(3) yes C61 . Fe2 . C71 . 38.3(2) yes C51 . Fe2 . C81 . 65.7(3) yes C61 . Fe2 . C81 . 65.6(4) yes C71 . Fe2 . C81 . 39.03(19) yes C51 . Fe2 . C91 . 38.4(2) yes C61 . Fe2 . C91 . 64.3(4) yes C71 . Fe2 . C91 . 64.2(3) yes C81 . Fe2 . C91 . 39.2(2) yes Fe1 . Fe3 . C2 2_666 50.81(4) yes Fe1 . Fe3 . Fe2 . 60.430(7) yes C2 2_666 Fe3 . Fe2 . 87.26(4) yes Fe1 . Fe3 . C1 . 51.47(4) yes C2 2_666 Fe3 . C1 . 102.05(5) yes Fe2 . Fe3 . C1 . 50.04(4) yes Fe1 . Fe3 . C4 . 95.13(4) yes C2 2_666 Fe3 . C4 . 83.49(5) yes Fe2 . Fe3 . C4 . 48.81(4) yes C1 . Fe3 . C4 . 98.12(5) yes Fe1 . Fe3 . C10 . 156.76(5) yes C2 2_666 Fe3 . C10 . 150.33(6) yes Fe2 . Fe3 . C10 . 115.60(5) yes C1 . Fe3 . C10 . 107.15(6) yes C4 . Fe3 . C10 . 97.31(6) yes Fe1 . Fe3 . C11 . 160.93(5) yes C2 2_666 Fe3 . C11 . 111.23(6) yes Fe2 . Fe3 . C11 . 131.81(5) yes C1 . Fe3 . C11 . 146.64(6) yes C4 . Fe3 . C11 . 88.08(6) yes Fe1 . Fe3 . C12 . 125.09(5) yes C2 2_666 Fe3 . C12 . 87.61(6) yes Fe2 . Fe3 . C12 . 164.93(5) yes C1 . Fe3 . C12 . 145.02(6) yes C4 . Fe3 . C12 . 116.47(6) yes Fe1 . Fe3 . C13 . 108.90(4) yes C2 2_666 Fe3 . C13 . 102.48(6) yes Fe2 . Fe3 . C13 . 155.76(5) yes C1 . Fe3 . C13 . 105.84(6) yes C4 . Fe3 . C13 . 153.30(6) yes Fe1 . Fe3 . C14 . 122.68(5) yes C2 2_666 Fe3 . C14 . 140.09(6) yes Fe2 . Fe3 . C14 . 126.12(4) yes C1 . Fe3 . C14 . 87.99(6) yes C4 . Fe3 . C14 . 133.76(6) yes C10 . Fe3 . C11 . 39.51(7) yes C10 . Fe3 . C12 . 65.37(6) yes C11 . Fe3 . C12 . 38.92(7) yes C10 . Fe3 . C13 . 64.68(6) yes C11 . Fe3 . C13 . 65.41(6) yes C12 . Fe3 . C13 . 39.28(6) yes C10 . Fe3 . C14 . 38.32(7) yes C11 . Fe3 . C14 . 65.12(6) yes C12 . Fe3 . C14 . 64.87(6) yes C13 . Fe3 . C14 . 38.17(7) yes Ca1 . N1 . C15 . 121.54(9) yes Ca1 . N1 . C20 . 117.16(8) yes C15 . N1 . C20 . 119.81(11) yes Ca1 . N2 . C17 . 123.78(9) yes Ca1 . N2 . C32 . 116.98(8) yes C17 . N2 . C32 . 119.22(11) yes Ca1 . O1 . C1 . 132.37(8) yes Ca1 . O2 . C2 . 120.76(8) yes Ca1 . O3 . C3 . 119.14(8) yes Ca1 . O5 . C44 . 129.81(9) yes Ca1 . O5 . C47 . 123.36(9) yes C44 . O5 . C47 . 105.80(11) yes Fe1 . C1 . Fe2 . 79.54(5) yes Fe1 . C1 . Fe3 . 79.45(5) yes Fe2 . C1 . Fe3 . 80.40(5) yes Fe1 . C1 . O1 . 134.09(10) yes Fe2 . C1 . O1 . 130.44(9) yes Fe3 . C1 . O1 . 132.09(10) yes Fe1 . C2 . Fe3 2_666 82.29(5) yes Fe1 . C2 . O2 . 138.14(10) yes Fe3 2_666 C2 . O2 . 139.35(10) yes Fe1 . C3 . O3 . 137.27(10) yes Fe1 . C3 . Fe2 2_666 82.79(5) yes O3 . C3 . Fe2 2_666 139.83(10) yes Fe2 . C4 . Fe3 . 82.62(5) yes Fe2 . C4 . O4 . 138.65(11) yes Fe3 . C4 . O4 . 138.51(11) yes Fe2 . C5 . C6 . 71.1(5) yes Fe2 . C5 . C9 . 71.3(5) yes C6 . C5 . C9 . 108.1(8) yes Fe2 . C5 . H51 . 122.8 no C6 . C5 . H51 . 126.0 no C9 . C5 . H51 . 125.8 no Fe2 . C6 . C5 . 69.5(5) yes Fe2 . C6 . C7 . 72.2(5) yes C5 . C6 . C7 . 110.0(8) yes Fe2 . C6 . H61 . 124.6 no C5 . C6 . H61 . 125.2 no C7 . C6 . H61 . 124.7 no Fe2 . C7 . C6 . 69.1(6) yes Fe2 . C7 . C8 . 68.5(4) yes C6 . C7 . C8 . 104.6(8) yes Fe2 . C7 . H71 . 127.3 no C6 . C7 . H71 . 127.7 no C8 . C7 . H71 . 127.7 no Fe2 . C8 . C7 . 72.5(4) yes Fe2 . C8 . C9 . 70.8(5) yes C7 . C8 . C9 . 110.9(8) yes Fe2 . C8 . H81 . 124.4 no C7 . C8 . H81 . 124.8 no C9 . C8 . H81 . 124.2 no Fe2 . C9 . C8 . 69.9(5) yes Fe2 . C9 . C5 . 69.8(5) yes C8 . C9 . C5 . 106.3(8) yes Fe2 . C9 . H91 . 125.2 no C8 . C9 . H91 . 127.4 no C5 . C9 . H91 . 126.2 no Fe3 . C10 . C11 . 69.92(8) yes Fe3 . C10 . C14 . 71.86(9) yes C11 . C10 . C14 . 108.09(14) yes Fe3 . C10 . H101 . 123.4 no C11 . C10 . H101 . 125.2 no C14 . C10 . H101 . 126.7 no Fe3 . C11 . C10 . 70.57(8) yes Fe3 . C11 . C12 . 70.09(8) yes C10 . C11 . C12 . 107.09(14) yes Fe3 . C11 . H111 . 124.1 no C10 . C11 . H111 . 125.5 no C12 . C11 . H111 . 127.4 no Fe3 . C12 . C11 . 70.99(8) yes Fe3 . C12 . C13 . 70.93(8) yes C11 . C12 . C13 . 108.18(14) yes Fe3 . C12 . H121 . 125.0 no C11 . C12 . H121 . 125.0 no C13 . C12 . H121 . 126.8 no Fe3 . C13 . C12 . 69.79(8) yes Fe3 . C13 . C14 . 72.14(8) yes C12 . C13 . C14 . 108.28(14) yes Fe3 . C13 . H131 . 122.7 no C12 . C13 . H131 . 125.4 no C14 . C13 . H131 . 126.3 no Fe3 . C14 . C10 . 69.82(8) yes Fe3 . C14 . C13 . 69.68(8) yes C10 . C14 . C13 . 108.33(14) yes Fe3 . C14 . H141 . 124.7 no C10 . C14 . H141 . 126.1 no C13 . C14 . H141 . 125.5 no N1 . C15 . C16 . 125.28(13) yes N1 . C15 . C18 . 120.46(14) yes C16 . C15 . C18 . 114.27(13) yes C15 . C16 . C17 . 130.45(13) yes C15 . C16 . H161 . 114.5 no C17 . C16 . H161 . 114.9 no C16 . C17 . N2 . 124.82(13) yes C16 . C17 . C19 . 114.17(13) yes N2 . C17 . C19 . 121.00(14) yes C15 . C18 . H181 . 109.9 no C15 . C18 . H182 . 112.1 no H181 . C18 . H182 . 107.6 no C15 . C18 . H183 . 109.4 no H181 . C18 . H183 . 107.0 no H182 . C18 . H183 . 110.7 no C17 . C19 . H191 . 109.5 no C17 . C19 . H192 . 110.2 no H191 . C19 . H192 . 108.4 no C17 . C19 . H193 . 111.1 no H191 . C19 . H193 . 107.5 no H192 . C19 . H193 . 110.1 no N1 . C20 . C21 . 118.51(13) yes N1 . C20 . C25 . 121.05(13) yes C21 . C20 . C25 . 120.22(13) yes C20 . C21 . C22 . 118.31(15) yes C20 . C21 . C26 . 121.35(13) yes C22 . C21 . C26 . 120.33(14) yes C21 . C22 . C23 . 121.90(15) yes C21 . C22 . H221 . 119.5 no C23 . C22 . H221 . 118.6 no C22 . C23 . C24 . 119.44(16) yes C22 . C23 . H231 . 120.1 no C24 . C23 . H231 . 120.4 no C23 . C24 . C25 . 121.38(16) yes C23 . C24 . H241 . 120.3 no C25 . C24 . H241 . 118.3 no C20 . C25 . C24 . 118.65(15) yes C20 . C25 . C29 . 122.66(14) yes C24 . C25 . C29 . 118.69(14) yes C21 . C26 . C27 . 113.01(14) yes C21 . C26 . C28 . 114.11(13) yes C27 . C26 . C28 . 107.42(13) yes C21 . C26 . H261 . 108.3 no C27 . C26 . H261 . 106.6 no C28 . C26 . H261 . 107.0 no C26 . C27 . H271 . 108.0 no C26 . C27 . H272 . 113.4 no H271 . C27 . H272 . 108.1 no C26 . C27 . H273 . 109.9 no H271 . C27 . H273 . 109.2 no H272 . C27 . H273 . 108.2 no C26 . C28 . H281 . 111.1 no C26 . C28 . H282 . 111.7 no H281 . C28 . H282 . 106.7 no C26 . C28 . H283 . 111.6 no H281 . C28 . H283 . 108.1 no H282 . C28 . H283 . 107.4 no C25 . C29 . C30 . 111.62(14) yes C25 . C29 . C31 . 112.27(14) yes C30 . C29 . C31 . 109.06(14) yes C25 . C29 . H291 . 108.9 no C30 . C29 . H291 . 107.6 no C31 . C29 . H291 . 107.2 no C29 . C30 . H301 . 109.4 no C29 . C30 . H302 . 111.8 no H301 . C30 . H302 . 109.4 no C29 . C30 . H303 . 110.4 no H301 . C30 . H303 . 107.8 no H302 . C30 . H303 . 107.9 no C29 . C31 . H311 . 110.3 no C29 . C31 . H312 . 108.0 no H311 . C31 . H312 . 110.2 no C29 . C31 . H313 . 111.1 no H311 . C31 . H313 . 109.1 no H312 . C31 . H313 . 108.1 no N2 . C32 . C33 . 118.73(13) yes N2 . C32 . C37 . 121.04(13) yes C33 . C32 . C37 . 120.07(13) yes C32 . C33 . C34 . 118.95(14) yes C32 . C33 . C38 . 121.52(13) yes C34 . C33 . C38 . 119.50(14) yes C33 . C34 . C35 . 121.42(15) yes C33 . C34 . H341 . 119.1 no C35 . C34 . H341 . 119.4 no C34 . C35 . C36 . 119.36(15) yes C34 . C35 . H351 . 120.7 no C36 . C35 . H351 . 119.9 no C35 . C36 . C37 . 121.56(16) yes C35 . C36 . H361 . 119.9 no C37 . C36 . H361 . 118.5 no C32 . C37 . C36 . 118.56(14) yes C32 . C37 . C41 . 121.93(13) yes C36 . C37 . C41 . 119.48(14) yes C33 . C38 . C39 . 110.82(13) yes C33 . C38 . C40 . 111.47(17) yes C39 . C38 . C40 . 111.35(14) yes C33 . C38 . H381 . 107.5 no C39 . C38 . H381 . 109.9 no C40 . C38 . H381 . 105.6 no C38 . C39 . H391 . 111.5 no C38 . C39 . H392 . 109.8 no H391 . C39 . H392 . 107.4 no C38 . C39 . H393 . 111.7 no H391 . C39 . H393 . 108.1 no H392 . C39 . H393 . 108.2 no C38 . C40 . H401 . 108.8 no C38 . C40 . H402 . 107.9 no H401 . C40 . H402 . 111.0 no C38 . C40 . H403 . 107.8 no H401 . C40 . H403 . 111.1 no H402 . C40 . H403 . 110.0 no C37 . C41 . C42 . 112.87(14) yes C37 . C41 . C43 . 110.98(14) yes C42 . C41 . C43 . 109.53(14) yes C37 . C41 . H411 . 107.6 no C42 . C41 . H411 . 108.8 no C43 . C41 . H411 . 106.8 no C41 . C42 . H421 . 111.1 no C41 . C42 . H422 . 110.0 no H421 . C42 . H422 . 109.9 no C41 . C42 . H423 . 109.5 no H421 . C42 . H423 . 107.9 no H422 . C42 . H423 . 108.4 no C41 . C43 . H431 . 110.4 no C41 . C43 . H432 . 110.7 no H431 . C43 . H432 . 107.7 no C41 . C43 . H433 . 111.1 no H431 . C43 . H433 . 107.7 no H432 . C43 . H433 . 109.2 no O5 . C44 . C45 . 107.06(13) yes O5 . C44 . H441 . 109.0 no C45 . C44 . H441 . 112.0 no O5 . C44 . H442 . 107.9 no C45 . C44 . H442 . 111.1 no H441 . C44 . H442 . 109.7 no C44 . C45 . C46 . 104.91(13) yes C44 . C45 . H451 . 112.5 no C46 . C45 . H451 . 111.2 no C44 . C45 . H452 . 109.7 no C46 . C45 . H452 . 110.0 no H451 . C45 . H452 . 108.5 no C45 . C46 . C47 . 103.29(13) yes C45 . C46 . H461 . 111.4 no C47 . C46 . H461 . 112.4 no C45 . C46 . H462 . 110.9 no C47 . C46 . H462 . 109.3 no H461 . C46 . H462 . 109.5 no C46 . C47 . O5 . 104.47(12) yes C46 . C47 . H471 . 111.2 no O5 . C47 . H471 . 111.3 no C46 . C47 . H472 . 111.9 no O5 . C47 . H472 . 108.1 no H471 . C47 . H472 . 109.6 no Fe2 . C51 . C61 . 71.8(6) yes Fe2 . C51 . C91 . 69.6(5) yes C61 . C51 . C91 . 108.0(9) yes Fe2 . C51 . H511 . 123.9 no C61 . C51 . H511 . 126.1 no C91 . C51 . H511 . 126.0 no Fe2 . C61 . C51 . 69.9(5) yes Fe2 . C61 . C71 . 69.3(5) yes C51 . C61 . C71 . 106.7(8) yes Fe2 . C61 . H611 . 126.9 no C51 . C61 . H611 . 127.3 no C71 . C61 . H611 . 126.0 no Fe2 . C71 . C61 . 72.4(6) yes Fe2 . C71 . C81 . 70.4(4) yes C61 . C71 . C81 . 110.5(8) yes Fe2 . C71 . H711 . 124.8 no C61 . C71 . H711 . 124.4 no C81 . C71 . H711 . 125.1 no Fe2 . C81 . C71 . 70.5(4) yes Fe2 . C81 . C91 . 69.8(5) yes C71 . C81 . C91 . 104.7(8) yes Fe2 . C81 . H811 . 125.6 no C71 . C81 . H811 . 127.6 no C91 . C81 . H811 . 127.6 no Fe2 . C91 . C81 . 71.0(5) yes Fe2 . C91 . C51 . 72.0(5) yes C81 . C91 . C51 . 110.2(8) yes Fe2 . C91 . H911 . 124.1 no C81 . C91 . H911 . 124.5 no C51 . C91 . H911 . 125.3 no data_MPB117 _database_code_depnum_ccdc_archive 'CCDC 924910' #TrackingRef 'MPB117 publish.cif' _chemical_name_systematic ; [{Yb(NacNac)(Fp)(THF)}2(u-YbFp2)].1.5(C5H12) ; _chemical_melting_point ? _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _cell_length_a 13.3848(3) _cell_length_b 17.1457(3) _cell_length_c 24.9082(5) _cell_angle_alpha 98.5709(16) _cell_angle_beta 94.0808(16) _cell_angle_gamma 106.4469(17) _cell_volume 5382.24(19) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-p 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe -1.1336 3.1974 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Yb -7.2108 4.4329 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170 7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 _chemical_formula_sum 'C101.50 H136 Fe4 N4 O10 Yb3' _chemical_formula_moiety 'C94 H118 Fe4 N4 O10 Yb3, 1.5 (C5 H12)' _chemical_compound_source ? _chemical_formula_weight 2314.73 _cell_measurement_reflns_used 29371 _cell_measurement_theta_min 3 _cell_measurement_theta_max 77 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_min 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_max 0.200 _exptl_crystal_density_diffrn 1.428 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2334.000 _exptl_absorpt_coefficient_mu 9.214 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis, (Oxford Diffraction, 2002)' _exptl_absorpt_correction_T_min 0.09 _exptl_absorpt_correction_T_max 0.16 _diffrn_measurement_device_type 'Oxford Diffraction SuperNova' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_method \w _computing_data_collection 'SuperNova, (Oxford Diffraction, 2010)' _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 60294 _reflns_number_total 22448 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_min 2.996 _diffrn_reflns_theta_max 76.838 _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 74.533 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 31 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min -21 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 31 _oxford_diffrn_Wilson_B_factor 2.26 _oxford_diffrn_Wilson_scale 0.08 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.95 _refine_diff_density_max 1.54 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 19077 _refine_ls_number_restraints 382 _refine_ls_number_parameters 1322 _oxford_refine_ls_R_factor_ref 0.0371 _refine_ls_wR_factor_ref 0.0440 _refine_ls_goodness_of_fit_ref 1.1024 _refine_ls_shift/su_max 0.0020091 _refine_ls_shift/su_mean 0.0001033 # The values computed with all filters except I/sigma _oxford_reflns_number_all 22360 _refine_ls_R_factor_all 0.0434 _refine_ls_wR_factor_all 0.0488 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 19892 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_gt 0.0448 _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 21.0 -12.2 17.4 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Yb1 Yb 0.342431(11) 0.554971(9) 0.199462(6) 0.0243 1.0000 Uani . . . . . . Yb2 Yb 0.377555(11) 0.271252(8) 0.190311(6) 0.0233 1.0000 Uani . . . . . . Yb3 Yb 0.668139(11) 0.732912(9) 0.322963(6) 0.0251 1.0000 Uani . . . . . . Fe1 Fe 0.15171(4) 0.43495(3) 0.13171(2) 0.0281 1.0000 Uani . . . . . . Fe2 Fe 0.34778(4) 0.73135(3) 0.21027(2) 0.0300 1.0000 Uani . . . . . . Fe3 Fe 0.34099(3) 0.51803(3) 0.320428(18) 0.0239 1.0000 Uani . . . . . . Fe4 Fe 0.53733(4) 0.53642(3) 0.140727(18) 0.0247 1.0000 Uani . . . . . . N1 N 0.44897(19) 0.18162(15) 0.13287(10) 0.0246 1.0000 Uani . . . . . . N2 N 0.25730(19) 0.14185(15) 0.19802(10) 0.0252 1.0000 Uani . . . . . . N3 N 0.7781(2) 0.86894(17) 0.32226(11) 0.0338 1.0000 Uani . . . . . . N4 N 0.7188(2) 0.78022(15) 0.41969(10) 0.0275 1.0000 Uani . . . . . . O1 O 0.29363(18) 0.33488(13) 0.12745(9) 0.0326 1.0000 Uani . . . . . . O2 O 0.2246(2) 0.5297(2) 0.04734(13) 0.0559 1.0000 Uani . . . . . . O3 O 0.49519(18) 0.74888(14) 0.30547(9) 0.0348 1.0000 Uani . . . . . . O4 O 0.1538(2) 0.6752(2) 0.25695(15) 0.0617 1.0000 Uani . . . . . . O5 O 0.30017(18) 0.35777(13) 0.25179(9) 0.0338 1.0000 Uani . . . . . . O6 O 0.56239(17) 0.58448(14) 0.31318(10) 0.0333 1.0000 Uani . . . . . . O7 O 0.50523(18) 0.41190(13) 0.20937(9) 0.0319 1.0000 Uani . . . . . . O8 O 0.61939(18) 0.68250(13) 0.22480(9) 0.0334 1.0000 Uani . . . . . . O9 O 0.48686(18) 0.27093(14) 0.27088(9) 0.0338 1.0000 Uani . . . . . . O10 O 0.80136(18) 0.66601(15) 0.30867(10) 0.0377 1.0000 Uani . . . . . . C1 C 0.2388(2) 0.37869(18) 0.12880(12) 0.0288 1.0000 Uani . . . . . . C2 C 0.1989(3) 0.4923(2) 0.08198(15) 0.0371 1.0000 Uani . . . . . . C3 C 0.0806(9) 0.4433(9) 0.2035(5) 0.0519 0.5000 Uani D U . 1 1 . C4 C 0.0480(10) 0.3608(8) 0.1762(5) 0.0461 0.5000 Uani D U . 1 1 . C5 C -0.0049(13) 0.3588(9) 0.1250(5) 0.0455 0.5000 Uani D U . 1 1 . C6 C -0.0036(12) 0.4399(8) 0.1209(6) 0.0434 0.5000 Uani D U . 1 1 . C7 C 0.0485(10) 0.4922(8) 0.1697(6) 0.0539 0.5000 Uani D U . 1 1 . C8 C 0.4326(3) 0.73875(18) 0.26703(14) 0.0321 1.0000 Uani . . . . . . C9 C 0.2331(3) 0.6955(2) 0.23880(15) 0.0403 1.0000 Uani . . . . . . C10 C 0.3905(10) 0.8442(9) 0.1851(5) 0.0402 0.4000 Uani D U . 2 1 . C11 C 0.2874(14) 0.7950(12) 0.1604(9) 0.0420 0.4000 Uani D U . 2 1 . C12 C 0.2988(13) 0.7225(15) 0.1270(12) 0.0480 0.4000 Uani D U . 2 1 . C13 C 0.4056(13) 0.7230(9) 0.1367(6) 0.0449 0.4000 Uani D U . 2 1 . C14 C 0.4636(11) 0.7989(8) 0.1719(5) 0.0453 0.4000 Uani D U . 2 1 . C15 C 0.3166(2) 0.42451(19) 0.27759(12) 0.0275 1.0000 Uani . . . . . . C16 C 0.4703(2) 0.55540(17) 0.31212(12) 0.0265 1.0000 Uani . . . . . . C17 C 0.3246(9) 0.5292(7) 0.4048(5) 0.0355 0.5000 Uani D U . 3 1 . C18 C 0.2255(10) 0.4876(9) 0.3751(5) 0.0402 0.5000 Uani D U . 3 1 . C19 C 0.1976(12) 0.5420(8) 0.3444(6) 0.0418 0.5000 Uani D U . 3 1 . C20 C 0.2821(11) 0.6148(9) 0.3526(7) 0.0380 0.5000 Uani D U . 3 1 . C21 C 0.3587(13) 0.6083(7) 0.3917(6) 0.0365 0.5000 Uani D U . 3 1 . C22 C 0.5163(2) 0.46635(18) 0.18361(12) 0.0266 1.0000 Uani . . . . . . C23 C 0.5819(2) 0.62287(18) 0.19048(12) 0.0270 1.0000 Uani . . . . . . C24 C 0.5902(9) 0.5852(7) 0.0734(4) 0.0424 0.5000 Uani D U . 4 1 . C25 C 0.4804(8) 0.5545(6) 0.0615(3) 0.0297 0.5000 Uani D U . 4 1 . C26 C 0.4496(10) 0.4697(6) 0.0638(6) 0.0328 0.5000 Uani D U . 4 1 . C27 C 0.5434(9) 0.4491(8) 0.0747(7) 0.0336 0.5000 Uani D U . 4 1 . C28 C 0.6319(10) 0.5199(7) 0.0820(6) 0.0408 0.5000 Uani D U . 4 1 . C29 C 0.4358(2) 0.10294(18) 0.13475(12) 0.0275 1.0000 Uani . . . . . . C30 C 0.3628(3) 0.05487(18) 0.16422(13) 0.0306 1.0000 Uani . . . . . . C31 C 0.2761(2) 0.06993(18) 0.18784(12) 0.0293 1.0000 Uani . . . . . . C32 C 0.4986(3) 0.0545(2) 0.10271(15) 0.0388 1.0000 Uani . . . . . . C33 C 0.1992(3) -0.0076(2) 0.20050(16) 0.0393 1.0000 Uani . . . . . . C34 C 0.5158(2) 0.21831(19) 0.09492(13) 0.0290 1.0000 Uani . . . . . . C35 C 0.4757(3) 0.2087(2) 0.03998(13) 0.0348 1.0000 Uani . . . . . . C36 C 0.5415(3) 0.2443(2) 0.00309(14) 0.0423 1.0000 Uani . . . . . . C37 C 0.6444(3) 0.2896(3) 0.02077(16) 0.0479 1.0000 Uani . . . . . . C38 C 0.6835(3) 0.3010(3) 0.07513(17) 0.0456 1.0000 Uani . . . . . . C39 C 0.6203(3) 0.2670(2) 0.11321(14) 0.0345 1.0000 Uani . . . . . . C40 C 0.3624(3) 0.1606(3) 0.01841(15) 0.0483 1.0000 Uani . . . . . . C41 C 0.3036(4) 0.2147(3) -0.0051(2) 0.0571 1.0000 Uani . . . . . . C42 C 0.3556(6) 0.0855(4) -0.0266(3) 0.0892 1.0000 Uani . . . . . . C43 C 0.6665(3) 0.2815(3) 0.17294(16) 0.0432 1.0000 Uani . . . . . . C44 C 0.7362(3) 0.3690(3) 0.19357(18) 0.0509 1.0000 Uani . . . . . . C45 C 0.7266(4) 0.2213(3) 0.1829(2) 0.0682 1.0000 Uani . . . . . . C46 C 0.1557(2) 0.14283(18) 0.21275(12) 0.0275 1.0000 Uani . . . . . . C47 C 0.0695(3) 0.1184(2) 0.17136(14) 0.0344 1.0000 Uani . . . . . . C48 C -0.0285(3) 0.1224(3) 0.18592(17) 0.0460 1.0000 Uani . . . . . . C49 C -0.0409(3) 0.1489(3) 0.23946(18) 0.0497 1.0000 Uani . . . . . . C52 C 0.0777(3) 0.0870(2) 0.11228(15) 0.0409 1.0000 Uani . . . . . . C53 C 0.0699(4) 0.1510(3) 0.07717(17) 0.0546 1.0000 Uani . . . . . . C54 C -0.0051(4) 0.0050(3) 0.08918(19) 0.0570 1.0000 Uani . . . . . . C55 C 0.2332(3) 0.1940(2) 0.31309(13) 0.0326 1.0000 Uani . . . . . . C56 C 0.2285(3) 0.2612(3) 0.35961(15) 0.0462 1.0000 Uani . . . . . . C57 C 0.2408(3) 0.1178(2) 0.33657(17) 0.0466 1.0000 Uani . . . . . . C58 C 0.5411(4) 0.3396(2) 0.31443(16) 0.0460 1.0000 Uani . . . . . . C59 C 0.6086(3) 0.3063(3) 0.35053(16) 0.0513 1.0000 Uani . . . . . . C60 C 0.5396(4) 0.2170(3) 0.34578(18) 0.0567 1.0000 Uani . . . . . . C61 C 0.5036(3) 0.1961(2) 0.28455(14) 0.0394 1.0000 Uani . . . . . . C62 C 0.8544(3) 0.9137(2) 0.36073(14) 0.0363 1.0000 Uani . . . . . . C63 C 0.8687(3) 0.8962(2) 0.41393(13) 0.0356 1.0000 Uani . . . . . . C64 C 0.8045(3) 0.8417(2) 0.44264(13) 0.0326 1.0000 Uani . . . . . . C65 C 0.9350(3) 0.9917(2) 0.35103(16) 0.0476 1.0000 Uani . . . . . . C66 C 0.8343(3) 0.8590(3) 0.50399(14) 0.0458 1.0000 Uani . . . . . . C67 C 0.7587(3) 0.9029(2) 0.27425(15) 0.0480 1.0000 Uani D U . . . . C68 C 0.7034(3) 0.9611(2) 0.27664(16) 0.0508 1.0000 Uani D U . . . . C69 C 0.6798(4) 0.9900(3) 0.22914(15) 0.0536 1.0000 Uani D U . . . . C70 C 0.7110(3) 0.9631(3) 0.18038(16) 0.0541 1.0000 Uani D U . . . . C71 C 0.7637(3) 0.9051(3) 0.17751(16) 0.0526 1.0000 Uani D U . . . . C72 C 0.7898(3) 0.8739(2) 0.22411(14) 0.0494 1.0000 Uani D U . . . . C73 C 0.6710(5) 0.9967(3) 0.3290(2) 0.0667 1.0000 Uani . . . . . . C74 C 0.5528(6) 0.9786(3) 0.3246(3) 0.0796 1.0000 Uani . . . . . . C75 C 0.7275(6) 1.0902(4) 0.3449(3) 0.0814 1.0000 Uani . . . . . . C76 C 0.8511(3) 0.8129(3) 0.21981(17) 0.0556 1.0000 Uani . . . . . . C77 C 0.8291(5) 0.7555(4) 0.1638(2) 0.0737 1.0000 Uani . . . . . . C78 C 0.9684(4) 0.8552(4) 0.2323(3) 0.0769 1.0000 Uani . . . . . . C79 C 0.6527(2) 0.73699(19) 0.45547(12) 0.0299 1.0000 Uani . . . . . . C80 C 0.5803(3) 0.7714(2) 0.48112(13) 0.0348 1.0000 Uani . . . . . . C81 C 0.5152(3) 0.7271(2) 0.51431(14) 0.0425 1.0000 Uani . . . . . . C82 C 0.5204(3) 0.6497(2) 0.52205(14) 0.0443 1.0000 Uani . . . . . . C83 C 0.5898(3) 0.6158(2) 0.49637(14) 0.0408 1.0000 Uani . . . . . . C84 C 0.6556(3) 0.6579(2) 0.46275(12) 0.0330 1.0000 Uani . . . . . . C85 C 0.5700(3) 0.8550(2) 0.47281(16) 0.0425 1.0000 Uani . . . . . . C86 C 0.4695(4) 0.8444(3) 0.43604(19) 0.0581 1.0000 Uani . . . . . . C87 C 0.5701(5) 0.9109(3) 0.5269(2) 0.0670 1.0000 Uani . . . . . . C88 C 0.7346(3) 0.6193(2) 0.43692(15) 0.0412 1.0000 Uani . . . . . . C89 C 0.6897(4) 0.5261(3) 0.41696(19) 0.0525 1.0000 Uani . . . . . . C90 C 0.8333(4) 0.6373(3) 0.4761(2) 0.0615 1.0000 Uani . . . . . . C91 C 0.7918(3) 0.5872(3) 0.27338(18) 0.0488 1.0000 Uani . . . . . . C92 C 0.9002(4) 0.5788(4) 0.2764(3) 0.0695 1.0000 Uani . . . . . . C93 C 0.9529(3) 0.6287(3) 0.3330(2) 0.0551 1.0000 Uani . . . . . . C94 C 0.9084(3) 0.7016(3) 0.33523(18) 0.0462 1.0000 Uani . . . . . . C100 C 0.4139(9) 0.8343(6) 0.1706(4) 0.0517 0.6000 Uani D U . 2 2 . C110 C 0.3048(9) 0.8052(8) 0.1538(6) 0.0450 0.6000 Uani D U . 2 2 . C120 C 0.2768(9) 0.7200(9) 0.1303(7) 0.0428 0.6000 Uani D U . 2 2 . C130 C 0.3713(7) 0.6988(6) 0.1270(4) 0.0410 0.6000 Uani D U . 2 2 . C140 C 0.4544(6) 0.7682(6) 0.1538(3) 0.0428 0.6000 Uani D U . 2 2 . C170 C 0.2964(10) 0.5033(7) 0.3975(5) 0.0409 0.5000 Uani D U . 3 2 . C180 C 0.2069(10) 0.4870(8) 0.3585(4) 0.0356 0.5000 Uani D U . 3 2 . C190 C 0.2093(10) 0.5596(7) 0.3363(6) 0.0301 0.5000 Uani D U . 3 2 . C200 C 0.3023(12) 0.6226(10) 0.3621(7) 0.0396 0.5000 Uani D U . 3 2 . C210 C 0.3570(13) 0.5868(8) 0.3976(7) 0.0429 0.5000 Uani D U . 3 2 . C240 C 0.6306(9) 0.5748(7) 0.0770(5) 0.0415 0.5000 Uani D U . 4 2 . C250 C 0.5265(10) 0.5775(7) 0.0656(4) 0.0411 0.5000 Uani D U . 4 2 . C260 C 0.4560(9) 0.4976(8) 0.0613(5) 0.0380 0.5000 Uani D U . 4 2 . C270 C 0.5155(9) 0.4445(9) 0.0712(8) 0.0421 0.5000 Uani D U . 4 2 . C280 C 0.6222(11) 0.4915(6) 0.0783(6) 0.0334 0.5000 Uani D U . 4 2 . C310 C 0.0817(9) 0.4777(7) 0.1990(4) 0.0429 0.5000 Uani D U . 1 2 . C410 C 0.0642(7) 0.3910(7) 0.1921(4) 0.0396 0.5000 Uani D U . 1 2 . C509 C 0.0436(3) 0.1729(3) 0.27955(16) 0.0426 1.0000 Uani . . . . . . C510 C 0.0076(10) 0.3509(8) 0.1405(5) 0.0443 0.5000 Uani D U . 1 2 . C519 C 0.1432(2) 0.1708(2) 0.26742(13) 0.0318 1.0000 Uani . . . . . . C610 C -0.0113(12) 0.4131(8) 0.1132(6) 0.0434 0.5000 Uani D U . 1 2 . C710 C 0.0330(9) 0.4891(8) 0.1493(4) 0.0400 0.5000 Uani D U . 1 2 . C800 C 0.1448(10) 0.8894(7) 0.5122(4) 0.0711 0.5000 Uani D U . . . . C801 C 0.1364(10) 0.8393(6) 0.4584(4) 0.0702 0.5000 Uani D U . . . . C802 C 0.1853(10) 0.8872(6) 0.4182(4) 0.0686 0.5000 Uani D U . . . . C803 C 0.1998(10) 0.8433(6) 0.3659(4) 0.0673 0.5000 Uani D U . . . . C804 C 0.2504(9) 0.8931(6) 0.3272(4) 0.0663 0.5000 Uani D U . . . . C805 C 0.8476(10) 0.3717(8) 0.5206(5) 0.0786(13) 0.5000 Uiso D . . . . . C806 C 0.8704(11) 0.3267(7) 0.4684(4) 0.0786(13) 0.5000 Uiso D . . . . . C807 C 0.8951(11) 0.3734(7) 0.4222(4) 0.0786(13) 0.5000 Uiso D . . . . . C808 C 0.9266(11) 0.3260(7) 0.3740(4) 0.0786(13) 0.5000 Uiso D . . . . . C809 C 0.9336(11) 0.3604(8) 0.3227(5) 0.0786(13) 0.5000 Uiso D . . . . . C810 C 0.1970(7) 0.8724(5) 0.0317(3) 0.0499 0.5000 Uani D U . . . . C811 C 0.1252(6) 0.7841(5) 0.0203(3) 0.0486 0.5000 Uani D U . . . . C812 C 0.0303(6) 0.7771(5) 0.0507(3) 0.0493 0.5000 Uani D U . . . . C813 C -0.0551(7) 0.6949(4) 0.0335(3) 0.0512 0.5000 Uani D U . . . . C814 C -0.0234(8) 0.6256(5) 0.0531(3) 0.0532 0.5000 Uani D U . . . . H31 H 0.1175 0.4632 0.2404 0.0632 0.5000 Uiso R . . 1 1 . H41 H 0.0564 0.3135 0.1913 0.0562 0.5000 Uiso R . . 1 1 . H51 H -0.0390 0.3090 0.0973 0.0543 0.5000 Uiso R . . 1 1 . H61 H -0.0345 0.4563 0.0893 0.0522 0.5000 Uiso R . . 1 1 . H71 H 0.0587 0.5519 0.1785 0.0651 0.5000 Uiso R . . 1 1 . H101 H 0.4075 0.8978 0.2092 0.0481 0.4000 Uiso R . . 2 1 . H111 H 0.2219 0.8095 0.1633 0.0509 0.4000 Uiso R . . 2 1 . H121 H 0.2417 0.6774 0.1050 0.0582 0.4000 Uiso R . . 2 1 . H131 H 0.4344 0.6790 0.1212 0.0538 0.4000 Uiso R . . 2 1 . H141 H 0.5388 0.8166 0.1841 0.0551 0.4000 Uiso R . . 2 1 . H171 H 0.3612 0.5071 0.4314 0.0421 0.5000 Uiso R . . 3 1 . H181 H 0.1819 0.4318 0.3775 0.0470 0.5000 Uiso R . . 3 1 . H191 H 0.1317 0.5304 0.3205 0.0500 0.5000 Uiso R . . 3 1 . H201 H 0.2846 0.6642 0.3367 0.0448 0.5000 Uiso R . . 3 1 . H211 H 0.4239 0.6519 0.4076 0.0441 0.5000 Uiso R . . 3 1 . H241 H 0.6322 0.6424 0.0742 0.0501 0.5000 Uiso R . . 4 1 . H251 H 0.4340 0.5869 0.0540 0.0350 0.5000 Uiso R . . 4 1 . H261 H 0.3773 0.4321 0.0588 0.0400 0.5000 Uiso R . . 4 1 . H271 H 0.5461 0.3929 0.0763 0.0408 0.5000 Uiso R . . 4 1 . H281 H 0.7062 0.5219 0.0878 0.0481 0.5000 Uiso R . . 4 1 . H301 H 0.3729 0.0036 0.1674 0.0369 1.0000 Uiso R . . . . . H321 H 0.5645 0.0893 0.0963 0.0581 1.0000 Uiso R . . . . . H322 H 0.5121 0.0147 0.1224 0.0583 1.0000 Uiso R . . . . . H323 H 0.4601 0.0249 0.0683 0.0582 1.0000 Uiso R . . . . . H331 H 0.1628 -0.0408 0.1667 0.0588 1.0000 Uiso R . . . . . H332 H 0.1488 0.0059 0.2233 0.0589 1.0000 Uiso R . . . . . H333 H 0.2373 -0.0379 0.2183 0.0592 1.0000 Uiso R . . . . . H361 H 0.5148 0.2363 -0.0333 0.0502 1.0000 Uiso R . . . . . H371 H 0.6881 0.3130 -0.0036 0.0568 1.0000 Uiso R . . . . . H381 H 0.7523 0.3323 0.0875 0.0550 1.0000 Uiso R . . . . . H401 H 0.3259 0.1396 0.0484 0.0580 1.0000 Uiso R . . . . . H411 H 0.2314 0.1838 -0.0167 0.0857 1.0000 Uiso R . . . . . H412 H 0.3352 0.2331 -0.0365 0.0862 1.0000 Uiso R . . . . . H413 H 0.3069 0.2612 0.0218 0.0861 1.0000 Uiso R . . . . . H421 H 0.3905 0.0490 -0.0130 0.1349 1.0000 Uiso R . . . . . H422 H 0.2832 0.0550 -0.0388 0.1350 1.0000 Uiso R . . . . . H423 H 0.3884 0.1045 -0.0575 0.1349 1.0000 Uiso R . . . . . H431 H 0.6077 0.2728 0.1955 0.0517 1.0000 Uiso R . . . . . H441 H 0.7989 0.3770 0.1758 0.0758 1.0000 Uiso R . . . . . H442 H 0.6997 0.4075 0.1848 0.0756 1.0000 Uiso R . . . . . H443 H 0.7545 0.3773 0.2328 0.0760 1.0000 Uiso R . . . . . H451 H 0.7551 0.2308 0.2210 0.1016 1.0000 Uiso R . . . . . H452 H 0.7826 0.2272 0.1609 0.1017 1.0000 Uiso R . . . . . H453 H 0.6802 0.1658 0.1727 0.1018 1.0000 Uiso R . . . . . H481 H -0.0866 0.1056 0.1587 0.0550 1.0000 Uiso R . . . . . H491 H -0.1072 0.1503 0.2486 0.0599 1.0000 Uiso R . . . . . H521 H 0.1463 0.0778 0.1101 0.0490 1.0000 Uiso R . . . . . H531 H 0.0710 0.1280 0.0397 0.0817 1.0000 Uiso R . . . . . H532 H 0.1282 0.1991 0.0888 0.0819 1.0000 Uiso R . . . . . H533 H 0.0055 0.1655 0.0811 0.0821 1.0000 Uiso R . . . . . H541 H -0.0730 0.0118 0.0935 0.0850 1.0000 Uiso R . . . . . H542 H 0.0020 -0.0085 0.0511 0.0847 1.0000 Uiso R . . . . . H543 H 0.0043 -0.0373 0.1079 0.0851 1.0000 Uiso R . . . . . H551 H 0.2981 0.2162 0.2973 0.0388 1.0000 Uiso R . . . . . H561 H 0.2891 0.2750 0.3864 0.0687 1.0000 Uiso R . . . . . H562 H 0.1662 0.2427 0.3771 0.0684 1.0000 Uiso R . . . . . H563 H 0.2267 0.3096 0.3450 0.0689 1.0000 Uiso R . . . . . H571 H 0.2596 0.0797 0.3095 0.0697 1.0000 Uiso R . . . . . H572 H 0.2949 0.1344 0.3672 0.0697 1.0000 Uiso R . . . . . H573 H 0.1755 0.0904 0.3485 0.0698 1.0000 Uiso R . . . . . H581 H 0.5821 0.3855 0.2985 0.0562 1.0000 Uiso R . . . . . H582 H 0.4916 0.3586 0.3346 0.0547 1.0000 Uiso R . . . . . H591 H 0.6218 0.3362 0.3881 0.0618 1.0000 Uiso R . . . . . H592 H 0.6752 0.3071 0.3367 0.0623 1.0000 Uiso R . . . . . H601 H 0.5804 0.1815 0.3568 0.0683 1.0000 Uiso R . . . . . H602 H 0.4799 0.2145 0.3673 0.0677 1.0000 Uiso R . . . . . H611 H 0.5558 0.1820 0.2647 0.0479 1.0000 Uiso R . . . . . H612 H 0.4398 0.1504 0.2752 0.0477 1.0000 Uiso R . . . . . H631 H 0.9333 0.9279 0.4341 0.0436 1.0000 Uiso R . . . . . H651 H 0.9220 0.9982 0.3141 0.0721 1.0000 Uiso R . . . . . H652 H 1.0046 0.9869 0.3572 0.0720 1.0000 Uiso R . . . . . H653 H 0.9290 1.0386 0.3755 0.0720 1.0000 Uiso R . . . . . H661 H 0.7995 0.8965 0.5213 0.0694 1.0000 Uiso R . . . . . H662 H 0.8135 0.8083 0.5182 0.0691 1.0000 Uiso R . . . . . H663 H 0.9088 0.8840 0.5127 0.0690 1.0000 Uiso R . . . . . H691 H 0.6406 1.0280 0.2308 0.0646 1.0000 Uiso R . . . . . H701 H 0.6957 0.9842 0.1487 0.0648 1.0000 Uiso R . . . . . H711 H 0.7836 0.8852 0.1441 0.0631 1.0000 Uiso R . . . . . H731 H 0.6914 0.9699 0.3584 0.0800 1.0000 Uiso R . . . . . H741 H 0.5345 1.0022 0.3584 0.1199 1.0000 Uiso R . . . . . H742 H 0.5192 0.9201 0.3179 0.1199 1.0000 Uiso R . . . . . H743 H 0.5286 1.0021 0.2953 0.1199 1.0000 Uiso R . . . . . H751 H 0.8028 1.0997 0.3491 0.1218 1.0000 Uiso R . . . . . H752 H 0.7059 1.1118 0.3782 0.1221 1.0000 Uiso R . . . . . H753 H 0.7085 1.1172 0.3163 0.1220 1.0000 Uiso R . . . . . H761 H 0.8313 0.7788 0.2481 0.0666 1.0000 Uiso R . . . . . H771 H 0.8634 0.7133 0.1657 0.1099 1.0000 Uiso R . . . . . H772 H 0.7547 0.7296 0.1546 0.1098 1.0000 Uiso R . . . . . H773 H 0.8556 0.7867 0.1360 0.1098 1.0000 Uiso R . . . . . H781 H 0.9844 0.8890 0.2680 0.1150 1.0000 Uiso R . . . . . H782 H 1.0065 0.8149 0.2298 0.1150 1.0000 Uiso R . . . . . H783 H 0.9897 0.8902 0.2060 0.1148 1.0000 Uiso R . . . . . H811 H 0.4675 0.7497 0.5318 0.0508 1.0000 Uiso R . . . . . H821 H 0.4774 0.6206 0.5452 0.0529 1.0000 Uiso R . . . . . H831 H 0.5926 0.5635 0.5018 0.0485 1.0000 Uiso R . . . . . H851 H 0.6286 0.8821 0.4549 0.0515 1.0000 Uiso R . . . . . H861 H 0.4630 0.8971 0.4302 0.0867 1.0000 Uiso R . . . . . H862 H 0.4717 0.8119 0.4015 0.0870 1.0000 Uiso R . . . . . H863 H 0.4105 0.8164 0.4531 0.0871 1.0000 Uiso R . . . . . H871 H 0.6295 0.9141 0.5520 0.1008 1.0000 Uiso R . . . . . H872 H 0.5734 0.9645 0.5201 0.1007 1.0000 Uiso R . . . . . H873 H 0.5061 0.8886 0.5422 0.1009 1.0000 Uiso R . . . . . H881 H 0.7549 0.6451 0.4053 0.0484 1.0000 Uiso R . . . . . H891 H 0.6220 0.5130 0.3964 0.0779 1.0000 Uiso R . . . . . H892 H 0.7351 0.5060 0.3946 0.0777 1.0000 Uiso R . . . . . H893 H 0.6832 0.4986 0.4477 0.0779 1.0000 Uiso R . . . . . H901 H 0.8798 0.6090 0.4608 0.0909 1.0000 Uiso R . . . . . H902 H 0.8677 0.6957 0.4832 0.0910 1.0000 Uiso R . . . . . H903 H 0.8153 0.6187 0.5096 0.0904 1.0000 Uiso R . . . . . H911 H 0.7638 0.5867 0.2363 0.0589 1.0000 Uiso R . . . . . H912 H 0.7448 0.5428 0.2877 0.0589 1.0000 Uiso R . . . . . H921 H 0.9372 0.6030 0.2480 0.0842 1.0000 Uiso R . . . . . H922 H 0.8990 0.5214 0.2728 0.0841 1.0000 Uiso R . . . . . H931 H 0.9315 0.5969 0.3615 0.0660 1.0000 Uiso R . . . . . H932 H 1.0291 0.6457 0.3353 0.0662 1.0000 Uiso R . . . . . H941 H 0.9482 0.7434 0.3158 0.0550 1.0000 Uiso R . . . . . H942 H 0.9085 0.7274 0.3725 0.0547 1.0000 Uiso R . . . . . H1001 H 0.4536 0.8902 0.1880 0.0610 0.6000 Uiso R . . 2 2 . H1101 H 0.2555 0.8371 0.1597 0.0539 0.6000 Uiso R . . 2 2 . H1201 H 0.2061 0.6839 0.1149 0.0519 0.6000 Uiso R . . 2 2 . H1301 H 0.3801 0.6464 0.1093 0.0489 0.6000 Uiso R . . 2 2 . H1401 H 0.5291 0.7716 0.1579 0.0511 0.6000 Uiso R . . 2 2 . H1701 H 0.3129 0.4652 0.4200 0.0491 0.5000 Uiso R . . 3 2 . H1801 H 0.1508 0.4346 0.3495 0.0433 0.5000 Uiso R . . 3 2 . H1901 H 0.1561 0.5658 0.3096 0.0368 0.5000 Uiso R . . 3 2 . H2001 H 0.3256 0.6796 0.3550 0.0478 0.5000 Uiso R . . 3 2 . H2101 H 0.4245 0.6157 0.4199 0.0512 0.5000 Uiso R . . 3 2 . H2401 H 0.6947 0.6206 0.0803 0.0491 0.5000 Uiso R . . 4 2 . H2501 H 0.5063 0.6265 0.0598 0.0492 0.5000 Uiso R . . 4 2 . H2601 H 0.3798 0.4817 0.0522 0.0462 0.5000 Uiso R . . 4 2 . H2701 H 0.4885 0.3846 0.0699 0.0500 0.5000 Uiso R . . 4 2 . H2801 H 0.6819 0.4699 0.0846 0.0399 0.5000 Uiso R . . 4 2 . H3101 H 0.1155 0.5197 0.2314 0.0516 0.5000 Uiso R . . 1 2 . H4101 H 0.0866 0.3620 0.2196 0.0482 0.5000 Uiso R . . 1 2 . H5091 H 0.0346 0.1912 0.3153 0.0506 1.0000 Uiso R . . . . . H5101 H -0.0135 0.2914 0.1263 0.0540 0.5000 Uiso R . . 1 2 . H6101 H -0.0497 0.4047 0.0768 0.0529 0.5000 Uiso R . . 1 2 . H7101 H 0.0316 0.5430 0.1410 0.0482 0.5000 Uiso R . . 1 2 . H8001 H 0.2167 0.9232 0.5224 0.1099 0.5000 Uiso R . . . . . H8002 H 0.1235 0.8531 0.5381 0.1098 0.5000 Uiso R . . . . . H8003 H 0.0995 0.9241 0.5102 0.1101 0.5000 Uiso R . . . . . H8011 H 0.0628 0.8130 0.4455 0.0869 0.5000 Uiso R . . . . . H8012 H 0.1703 0.7968 0.4616 0.0871 0.5000 Uiso R . . . . . H8021 H 0.2542 0.9216 0.4354 0.0852 0.5000 Uiso R . . . . . H8022 H 0.1431 0.9216 0.4099 0.0847 0.5000 Uiso R . . . . . H8031 H 0.1310 0.8099 0.3481 0.0831 0.5000 Uiso R . . . . . H8032 H 0.2417 0.8078 0.3737 0.0829 0.5000 Uiso R . . . . . H8041 H 0.2710 0.8593 0.2990 0.1032 0.5000 Uiso R . . . . . H8042 H 0.2030 0.9180 0.3118 0.1030 0.5000 Uiso R . . . . . H8043 H 0.3111 0.9344 0.3460 0.1028 0.5000 Uiso R . . . . . H8051 H 0.8678 0.3459 0.5493 0.1280 0.5000 Uiso R . . . . . H8052 H 0.7740 0.3632 0.5171 0.1278 0.5000 Uiso R . . . . . H8053 H 0.8844 0.4294 0.5277 0.1279 0.5000 Uiso R . . . . . H8061 H 0.8126 0.2769 0.4556 0.1020 0.5000 Uiso R . . . . . H8062 H 0.9331 0.3117 0.4789 0.1020 0.5000 Uiso R . . . . . H8071 H 0.9489 0.4255 0.4343 0.1002 0.5000 Uiso R . . . . . H8072 H 0.8311 0.3845 0.4101 0.1004 0.5000 Uiso R . . . . . H8081 H 0.9953 0.3219 0.3853 0.1000 0.5000 Uiso R . . . . . H8082 H 0.8771 0.2709 0.3649 0.1003 0.5000 Uiso R . . . . . H8091 H 0.8938 0.3169 0.2942 0.1243 0.5000 Uiso R . . . . . H8092 H 1.0052 0.3769 0.3162 0.1242 0.5000 Uiso R . . . . . H8093 H 0.9065 0.4062 0.3242 0.1238 0.5000 Uiso R . . . . . H8101 H 0.2517 0.8770 0.0087 0.0765 0.5000 Uiso R . . . . . H8102 H 0.1591 0.9095 0.0245 0.0770 0.5000 Uiso R . . . . . H8103 H 0.2276 0.8869 0.0694 0.0768 0.5000 Uiso R . . . . . H8111 H 0.1011 0.7688 -0.0184 0.0599 0.5000 Uiso R . . . . . H8112 H 0.1628 0.7471 0.0311 0.0601 0.5000 Uiso R . . . . . H8121 H 0.0001 0.8203 0.0443 0.0612 0.5000 Uiso R . . . . . H8122 H 0.0531 0.7835 0.0890 0.0612 0.5000 Uiso R . . . . . H8131 H -0.1188 0.6991 0.0482 0.0632 0.5000 Uiso R . . . . . H8132 H -0.0685 0.6823 -0.0061 0.0627 0.5000 Uiso R . . . . . H8141 H -0.0846 0.5791 0.0502 0.0821 0.5000 Uiso R . . . . . H8142 H 0.0075 0.6420 0.0901 0.0818 0.5000 Uiso R . . . . . H8143 H 0.0255 0.6106 0.0310 0.0818 0.5000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.02453(8) 0.02355(8) 0.02460(8) 0.00606(5) 0.00196(5) 0.00612(5) Yb2 0.02572(8) 0.02033(7) 0.02379(8) 0.00516(5) 0.00425(5) 0.00575(5) Yb3 0.02586(8) 0.02346(8) 0.02329(8) 0.00430(5) 0.00195(5) 0.00332(6) Fe1 0.0222(2) 0.0314(2) 0.0293(2) 0.00328(18) 0.00126(17) 0.00724(18) Fe2 0.0331(2) 0.0260(2) 0.0323(2) 0.00784(18) -0.00048(19) 0.01057(19) Fe3 0.0236(2) 0.0251(2) 0.0231(2) 0.00518(16) 0.00504(16) 0.00639(17) Fe4 0.0302(2) 0.0240(2) 0.0197(2) 0.00603(16) 0.00542(17) 0.00623(17) N1 0.0263(11) 0.0254(11) 0.0234(11) 0.0057(9) 0.0048(9) 0.0089(9) N2 0.0256(11) 0.0241(11) 0.0245(11) 0.0058(9) 0.0042(9) 0.0044(9) N3 0.0408(15) 0.0287(13) 0.0274(12) 0.0111(10) 0.0048(11) -0.0004(11) N4 0.0319(12) 0.0224(11) 0.0255(12) 0.0059(9) 0.0013(9) 0.0036(9) O1 0.0328(11) 0.0307(11) 0.0355(11) 0.0065(9) 0.0026(9) 0.0113(9) O2 0.0558(17) 0.0644(18) 0.0539(17) 0.0322(15) 0.0107(13) 0.0160(14) O3 0.0332(11) 0.0357(11) 0.0328(11) 0.0018(9) -0.0024(9) 0.0098(9) O4 0.0419(16) 0.078(2) 0.069(2) 0.0143(17) 0.0170(14) 0.0202(15) O5 0.0372(12) 0.0278(11) 0.0353(11) 0.0029(9) 0.0125(9) 0.0072(9) O6 0.0267(11) 0.0324(11) 0.0387(12) 0.0086(9) 0.0049(9) 0.0043(9) O7 0.0348(11) 0.0263(10) 0.0359(11) 0.0136(9) 0.0072(9) 0.0062(8) O8 0.0401(12) 0.0279(10) 0.0269(10) 0.0015(8) 0.0054(9) 0.0032(9) O9 0.0367(11) 0.0307(11) 0.0313(11) 0.0052(9) -0.0028(9) 0.0078(9) O10 0.0263(11) 0.0386(12) 0.0451(13) 0.0008(10) 0.0026(9) 0.0083(9) C1 0.0291(14) 0.0249(13) 0.0280(14) 0.0049(11) 0.0018(11) 0.0014(11) C2 0.0319(16) 0.0359(16) 0.0450(18) 0.0089(14) 0.0007(13) 0.0128(13) C3 0.036(4) 0.068(6) 0.043(4) -0.008(5) 0.009(3) 0.010(5) C4 0.039(5) 0.054(5) 0.043(5) 0.009(4) 0.012(4) 0.008(4) C5 0.032(4) 0.057(6) 0.035(5) -0.001(4) 0.000(4) 0.001(4) C6 0.024(4) 0.058(5) 0.049(6) 0.002(5) 0.000(4) 0.018(5) C7 0.030(4) 0.065(5) 0.056(6) -0.017(5) 0.004(5) 0.012(4) C8 0.0340(15) 0.0231(13) 0.0399(17) 0.0062(12) 0.0092(13) 0.0081(11) C9 0.0380(18) 0.0408(18) 0.0414(18) 0.0048(14) 0.0006(14) 0.0128(14) C10 0.058(6) 0.033(4) 0.040(6) 0.022(4) 0.008(4) 0.023(4) C11 0.062(7) 0.037(5) 0.036(6) 0.019(4) 0.000(5) 0.024(4) C12 0.071(8) 0.040(5) 0.035(6) 0.011(4) 0.001(6) 0.018(5) C13 0.064(7) 0.043(6) 0.038(5) 0.014(5) 0.010(5) 0.028(5) C14 0.059(5) 0.043(6) 0.042(6) 0.020(4) 0.016(5) 0.020(5) C15 0.0238(13) 0.0339(15) 0.0258(13) 0.0118(12) 0.0076(10) 0.0060(11) C16 0.0291(14) 0.0237(13) 0.0258(13) 0.0057(10) 0.0017(11) 0.0061(11) C17 0.040(4) 0.042(5) 0.023(3) 0.009(4) 0.008(3) 0.008(4) C18 0.045(6) 0.044(4) 0.032(5) 0.008(4) 0.018(4) 0.011(4) C19 0.039(5) 0.052(6) 0.038(5) 0.011(4) 0.014(4) 0.017(4) C20 0.050(6) 0.039(6) 0.032(5) 0.004(4) 0.017(4) 0.023(5) C21 0.052(5) 0.029(4) 0.026(4) -0.001(3) 0.013(3) 0.009(4) C22 0.0249(13) 0.0280(14) 0.0244(13) 0.0018(11) 0.0033(10) 0.0055(11) C23 0.0277(13) 0.0312(14) 0.0248(13) 0.0140(11) 0.0072(11) 0.0076(11) C24 0.045(6) 0.047(4) 0.018(3) 0.007(3) 0.005(4) -0.016(5) C25 0.036(4) 0.036(4) 0.015(3) 0.004(3) -0.003(3) 0.009(3) C26 0.048(4) 0.027(4) 0.019(3) 0.004(3) 0.000(3) 0.006(3) C27 0.047(5) 0.030(4) 0.026(4) -0.002(3) 0.003(4) 0.018(4) C28 0.038(4) 0.051(6) 0.027(4) -0.003(5) 0.011(3) 0.007(5) C29 0.0300(14) 0.0277(14) 0.0263(13) 0.0054(11) 0.0020(11) 0.0110(11) C30 0.0382(16) 0.0241(13) 0.0304(14) 0.0066(11) 0.0031(12) 0.0100(12) C31 0.0355(15) 0.0264(14) 0.0246(13) 0.0082(11) 0.0030(11) 0.0051(12) C32 0.0433(18) 0.0364(17) 0.0436(18) 0.0065(14) 0.0116(15) 0.0213(14) C33 0.0429(18) 0.0254(15) 0.0473(19) 0.0097(13) 0.0113(15) 0.0035(13) C34 0.0311(14) 0.0300(14) 0.0320(15) 0.0093(12) 0.0123(12) 0.0146(12) C35 0.0461(18) 0.0330(15) 0.0277(15) 0.0062(12) 0.0091(13) 0.0142(14) C36 0.060(2) 0.0480(19) 0.0247(15) 0.0100(14) 0.0151(15) 0.0211(17) C37 0.054(2) 0.061(2) 0.0430(19) 0.0239(17) 0.0301(17) 0.0256(19) C38 0.0318(17) 0.062(2) 0.053(2) 0.0246(18) 0.0201(15) 0.0184(16) C39 0.0311(15) 0.0445(18) 0.0358(16) 0.0166(14) 0.0122(13) 0.0168(13) C40 0.056(2) 0.049(2) 0.0297(17) 0.0110(15) -0.0048(15) 0.0004(17) C41 0.051(2) 0.063(3) 0.055(2) 0.005(2) 0.0031(19) 0.017(2) C42 0.106(5) 0.060(3) 0.084(4) -0.019(3) -0.045(4) 0.029(3) C43 0.0249(15) 0.059(2) 0.046(2) 0.0200(17) 0.0054(13) 0.0078(14) C44 0.0317(17) 0.066(3) 0.052(2) 0.0069(19) 0.0034(16) 0.0118(17) C45 0.063(3) 0.064(3) 0.077(3) 0.029(2) -0.016(2) 0.016(2) C46 0.0259(14) 0.0258(13) 0.0285(14) 0.0067(11) 0.0033(11) 0.0031(11) C47 0.0295(15) 0.0357(16) 0.0340(16) 0.0071(13) 0.0011(12) 0.0037(12) C48 0.0308(17) 0.055(2) 0.047(2) 0.0084(17) -0.0029(14) 0.0065(15) C49 0.0318(17) 0.070(3) 0.052(2) 0.0122(19) 0.0127(15) 0.0186(17) C52 0.0386(17) 0.0425(18) 0.0369(17) 0.0062(14) -0.0027(14) 0.0067(14) C53 0.063(3) 0.047(2) 0.0373(19) 0.0038(16) -0.0075(17) -0.0040(18) C54 0.071(3) 0.040(2) 0.048(2) 0.0036(17) -0.003(2) 0.0018(19) C55 0.0350(16) 0.0353(16) 0.0259(14) 0.0089(12) 0.0070(12) 0.0056(12) C56 0.056(2) 0.047(2) 0.0315(17) 0.0040(15) 0.0098(15) 0.0089(17) C57 0.051(2) 0.0428(19) 0.0435(19) 0.0182(16) -0.0001(16) 0.0061(16) C58 0.061(2) 0.0316(17) 0.0373(18) 0.0009(14) -0.0129(16) 0.0080(16) C59 0.046(2) 0.066(3) 0.0364(19) -0.0007(17) -0.0057(16) 0.0156(19) C60 0.076(3) 0.059(3) 0.042(2) 0.0166(18) -0.002(2) 0.030(2) C61 0.0490(19) 0.0389(17) 0.0313(16) 0.0078(13) 0.0012(14) 0.0149(15) C62 0.0378(17) 0.0311(15) 0.0333(16) 0.0098(12) 0.0025(13) -0.0019(13) C63 0.0304(15) 0.0352(16) 0.0314(16) 0.0060(13) -0.0051(12) -0.0035(12) C64 0.0345(15) 0.0306(15) 0.0275(14) 0.0066(12) -0.0029(12) 0.0023(12) C65 0.046(2) 0.0399(18) 0.0427(19) 0.0161(15) -0.0007(15) -0.0121(15) C66 0.047(2) 0.049(2) 0.0291(16) 0.0101(14) -0.0068(14) -0.0036(16) C67 0.0559(12) 0.0431(10) 0.0345(9) 0.0159(9) -0.0030(9) -0.0046(9) C68 0.0594(12) 0.0449(10) 0.0377(10) 0.0154(9) -0.0052(9) -0.0021(9) C69 0.0616(12) 0.0480(10) 0.0402(10) 0.0159(9) -0.0060(9) -0.0025(9) C70 0.0609(12) 0.0500(11) 0.0390(10) 0.0169(9) -0.0050(9) -0.0054(9) C71 0.0584(12) 0.0496(11) 0.0365(10) 0.0158(9) -0.0024(9) -0.0073(9) C72 0.0558(12) 0.0459(10) 0.0343(9) 0.0157(9) -0.0009(9) -0.0074(9) C73 0.101(4) 0.058(3) 0.054(3) 0.016(2) 0.003(3) 0.043(3) C74 0.120(5) 0.045(2) 0.071(3) 0.018(2) 0.025(3) 0.014(3) C75 0.098(4) 0.066(3) 0.077(4) -0.009(3) -0.022(3) 0.038(3) C76 0.051(2) 0.064(3) 0.042(2) 0.0133(18) 0.0202(18) -0.0043(19) C77 0.080(3) 0.076(3) 0.049(3) 0.001(2) 0.030(2) -0.001(3) C78 0.045(2) 0.094(4) 0.075(3) 0.010(3) 0.013(2) -0.005(2) C79 0.0322(15) 0.0316(14) 0.0216(13) 0.0074(11) -0.0018(11) 0.0027(12) C80 0.0383(17) 0.0356(16) 0.0279(14) 0.0060(12) 0.0027(12) 0.0071(13) C81 0.0451(19) 0.049(2) 0.0289(16) 0.0031(14) 0.0088(14) 0.0067(15) C82 0.049(2) 0.047(2) 0.0303(16) 0.0152(14) 0.0102(14) -0.0014(16) C83 0.0463(19) 0.0382(17) 0.0336(16) 0.0138(14) 0.0020(14) 0.0027(14) C84 0.0396(17) 0.0314(15) 0.0255(14) 0.0103(12) 0.0025(12) 0.0043(13) C85 0.049(2) 0.0377(17) 0.0421(19) 0.0043(14) 0.0094(15) 0.0159(15) C86 0.073(3) 0.055(2) 0.047(2) 0.0029(18) -0.008(2) 0.027(2) C87 0.098(4) 0.055(3) 0.047(2) -0.005(2) -0.010(2) 0.033(3) C88 0.049(2) 0.0383(17) 0.0407(18) 0.0161(14) 0.0068(15) 0.0149(15) C89 0.065(3) 0.041(2) 0.057(2) 0.0109(17) 0.003(2) 0.0230(19) C90 0.046(2) 0.061(3) 0.073(3) 0.005(2) -0.003(2) 0.016(2) C91 0.0387(19) 0.048(2) 0.056(2) -0.0080(17) 0.0038(16) 0.0169(16) C92 0.045(2) 0.076(3) 0.085(4) -0.015(3) 0.006(2) 0.029(2) C93 0.0342(19) 0.064(3) 0.070(3) 0.006(2) 0.0037(18) 0.0220(18) C94 0.0282(16) 0.050(2) 0.056(2) 0.0075(17) 0.0025(15) 0.0064(15) C100 0.067(5) 0.041(4) 0.043(4) 0.018(3) 0.006(4) 0.005(4) C110 0.061(5) 0.044(4) 0.039(5) 0.018(4) -0.002(4) 0.026(3) C120 0.053(4) 0.049(4) 0.031(4) 0.010(3) -0.001(4) 0.022(4) C130 0.055(4) 0.040(4) 0.030(3) 0.014(3) 0.006(3) 0.012(3) C140 0.048(4) 0.045(4) 0.037(4) 0.022(3) 0.008(3) 0.008(4) C170 0.056(6) 0.042(5) 0.029(4) 0.011(4) 0.017(4) 0.017(4) C180 0.036(4) 0.040(4) 0.034(5) 0.009(4) 0.021(4) 0.011(3) C190 0.032(4) 0.037(4) 0.032(4) 0.013(3) 0.022(3) 0.020(4) C200 0.038(5) 0.035(4) 0.039(6) -0.008(4) 0.009(4) 0.004(4) C210 0.045(4) 0.045(6) 0.035(5) -0.002(5) 0.002(4) 0.014(5) C240 0.047(5) 0.040(4) 0.029(4) 0.001(3) 0.019(4) -0.002(4) C250 0.052(5) 0.048(5) 0.032(4) 0.016(4) 0.012(5) 0.022(4) C260 0.036(4) 0.058(6) 0.016(3) 0.006(5) 0.004(3) 0.009(5) C270 0.042(5) 0.044(5) 0.026(4) -0.008(3) 0.010(5) -0.004(4) C280 0.044(5) 0.031(4) 0.028(4) 0.000(4) 0.014(3) 0.016(4) C310 0.041(4) 0.053(5) 0.029(4) -0.006(4) 0.010(3) 0.009(4) C410 0.027(4) 0.054(6) 0.036(5) 0.015(4) 0.008(3) 0.003(4) C509 0.0365(18) 0.053(2) 0.0390(18) 0.0084(15) 0.0141(14) 0.0125(15) C510 0.021(4) 0.049(4) 0.054(7) 0.005(5) 0.014(5) -0.005(3) C519 0.0310(15) 0.0316(15) 0.0330(15) 0.0098(12) 0.0101(12) 0.0058(12) C610 0.019(3) 0.061(6) 0.041(4) -0.005(5) -0.004(3) 0.006(5) C710 0.031(4) 0.056(5) 0.040(5) 0.004(4) 0.004(4) 0.027(3) C800 0.091(4) 0.060(3) 0.061(3) 0.003(2) 0.009(3) 0.024(3) C801 0.090(3) 0.058(3) 0.061(3) 0.003(2) 0.009(2) 0.024(2) C802 0.089(3) 0.056(2) 0.060(3) 0.003(2) 0.010(2) 0.025(2) C803 0.089(3) 0.055(2) 0.059(3) 0.004(2) 0.011(2) 0.025(2) C804 0.089(4) 0.053(3) 0.059(3) 0.004(2) 0.012(3) 0.026(3) C810 0.060(2) 0.060(2) 0.0316(18) -0.0011(17) -0.0077(17) 0.028(2) C811 0.059(2) 0.059(2) 0.0309(17) -0.0013(16) -0.0073(16) 0.0292(19) C812 0.059(2) 0.059(2) 0.0317(17) -0.0016(16) -0.0066(16) 0.0283(19) C813 0.060(2) 0.060(2) 0.0337(17) -0.0020(16) -0.0061(16) 0.027(2) C814 0.061(2) 0.061(2) 0.0360(19) -0.0017(18) -0.0064(18) 0.025(2) _refine_ls_extinction_method None _oxford_refine_ls_scale 2.2080(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Yb1 . Fe1 . 2.9961(5) yes Yb1 . Fe2 . 2.9758(5) yes Yb1 . Fe3 . 3.1702(5) yes Yb1 . Fe4 . 3.1498(5) yes Yb2 . N1 . 2.386(2) yes Yb2 . N2 . 2.387(2) yes Yb2 . O1 . 2.420(2) yes Yb2 . O5 . 2.457(2) yes Yb2 . O7 . 2.484(2) yes Yb2 . O9 . 2.400(2) yes Yb3 . N3 . 2.383(3) yes Yb3 . N4 . 2.407(2) yes Yb3 . O3 . 2.424(2) yes Yb3 . O6 . 2.503(2) yes Yb3 . O8 . 2.444(2) yes Yb3 . O10 . 2.398(2) yes Fe1 . C1 . 1.710(3) yes Fe1 . C2 . 1.739(4) yes Fe1 . C3 . 2.089(12) yes Fe1 . C4 . 2.100(11) yes Fe1 . C5 . 2.112(16) yes Fe1 . C6 . 2.104(15) yes Fe1 . C7 . 2.108(13) yes Fe1 . C1 . 1.710(3) yes Fe1 . C2 . 1.739(4) yes Fe1 . C310 . 2.114(11) yes Fe1 . C410 . 2.072(9) yes Fe1 . C510 . 2.104(12) yes Fe1 . C610 . 2.111(15) yes Fe1 . C710 . 2.096(11) yes Fe2 . C8 . 1.715(3) yes Fe2 . C9 . 1.729(4) yes Fe2 . C10 . 2.062(13) yes Fe2 . C11 . 2.04(2) yes Fe2 . C12 . 2.10(3) yes Fe2 . C13 . 2.040(15) yes Fe2 . C14 . 2.044(13) yes Fe2 . C8 . 1.715(3) yes Fe2 . C9 . 1.729(4) yes Fe2 . C100 . 2.153(10) yes Fe2 . C110 . 2.177(16) yes Fe2 . C120 . 2.102(18) yes Fe2 . C130 . 2.135(9) yes Fe2 . C140 . 2.110(8) yes Fe3 . C15 . 1.721(3) yes Fe3 . C16 . 1.706(3) yes Fe3 . C17 . 2.114(12) yes Fe3 . C18 . 2.138(13) yes Fe3 . C19 . 2.178(17) yes Fe3 . C20 . 2.110(17) yes Fe3 . C21 . 2.125(15) yes Fe3 . C15 . 1.721(3) yes Fe3 . C16 . 1.706(3) yes Fe3 . C170 . 2.079(12) yes Fe3 . C180 . 2.062(12) yes Fe3 . C190 . 2.121(13) yes Fe3 . C200 . 2.146(19) yes Fe3 . C210 . 2.062(17) yes Fe4 . C22 . 1.702(3) yes Fe4 . C23 . 1.713(3) yes Fe4 . C24 . 2.064(9) yes Fe4 . C25 . 2.163(8) yes Fe4 . C26 . 2.151(13) yes Fe4 . C27 . 2.075(16) yes Fe4 . C28 . 2.041(13) yes Fe4 . C22 . 1.702(3) yes Fe4 . C23 . 1.713(3) yes Fe4 . C240 . 2.153(11) yes Fe4 . C250 . 2.105(9) yes Fe4 . C260 . 2.105(12) yes Fe4 . C270 . 2.103(18) yes Fe4 . C280 . 2.166(13) yes N1 . C29 . 1.319(4) yes N1 . C34 . 1.438(4) yes N2 . C31 . 1.319(4) yes N2 . C46 . 1.437(4) yes N3 . C62 . 1.322(4) yes N3 . C67 . 1.444(4) yes N4 . C64 . 1.340(4) yes N4 . C79 . 1.437(4) yes O1 . C1 . 1.188(4) yes O2 . C2 . 1.164(5) yes O3 . C8 . 1.185(4) yes O4 . C9 . 1.165(5) yes O5 . C15 . 1.179(4) yes O6 . C16 . 1.188(4) yes O7 . C22 . 1.191(4) yes O8 . C23 . 1.190(4) yes O9 . C58 . 1.454(4) yes O9 . C61 . 1.448(4) yes O10 . C91 . 1.465(4) yes O10 . C94 . 1.454(4) yes C3 . C4 . 1.404(9) yes C3 . C7 . 1.401(9) yes C3 . H31 . 0.976 no C4 . C5 . 1.405(8) yes C4 . H41 . 0.974 no C5 . C6 . 1.404(9) yes C5 . H51 . 0.986 no C6 . C7 . 1.402(9) yes C6 . H61 . 0.979 no C7 . H71 . 0.981 no C10 . C11 . 1.436(9) yes C10 . C14 . 1.439(9) yes C10 . H101 . 0.977 no C11 . C12 . 1.440(9) yes C11 . H111 . 0.981 no C12 . C13 . 1.430(9) yes C12 . H121 . 0.981 no C13 . C14 . 1.434(9) yes C13 . H131 . 0.983 no C14 . H141 . 0.976 no C17 . C18 . 1.408(8) yes C17 . C21 . 1.400(8) yes C17 . H171 . 0.977 no C18 . C19 . 1.400(9) yes C18 . H181 . 0.982 no C19 . C20 . 1.405(9) yes C19 . H191 . 0.982 no C20 . C21 . 1.402(9) yes C20 . H201 . 0.981 no C21 . H211 . 0.985 no C24 . C25 . 1.407(8) yes C24 . C28 . 1.421(9) yes C24 . H241 . 0.979 no C25 . C26 . 1.407(7) yes C25 . H251 . 0.968 no C26 . C27 . 1.416(9) yes C26 . H261 . 0.986 no C27 . C28 . 1.414(8) yes C27 . H271 . 0.981 no C28 . H281 . 0.984 no C29 . C30 . 1.414(4) yes C29 . C32 . 1.525(4) yes C30 . C31 . 1.408(5) yes C30 . H301 . 0.940 no C31 . C33 . 1.524(4) yes C32 . H321 . 0.955 no C32 . H322 . 0.947 no C32 . H323 . 0.958 no C33 . H331 . 0.954 no C33 . H332 . 0.967 no C33 . H333 . 0.956 no C34 . C35 . 1.402(5) yes C34 . C39 . 1.412(5) yes C35 . C36 . 1.404(5) yes C35 . C40 . 1.521(5) yes C36 . C37 . 1.379(6) yes C36 . H361 . 0.926 no C37 . C38 . 1.381(6) yes C37 . H371 . 0.929 no C38 . C39 . 1.399(5) yes C38 . H381 . 0.928 no C39 . C43 . 1.526(5) yes C40 . C41 . 1.528(6) yes C40 . C42 . 1.552(7) yes C40 . H401 . 0.980 no C41 . H411 . 0.960 no C41 . H412 . 0.967 no C41 . H413 . 0.951 no C42 . H421 . 0.965 no C42 . H422 . 0.964 no C42 . H423 . 0.966 no C43 . C44 . 1.515(6) yes C43 . C45 . 1.514(6) yes C43 . H431 . 0.989 no C44 . H441 . 0.962 no C44 . H442 . 0.966 no C44 . H443 . 0.971 no C45 . H451 . 0.970 no C45 . H452 . 0.950 no C45 . H453 . 0.962 no C46 . C47 . 1.413(4) yes C46 . C519 . 1.413(4) yes C47 . C48 . 1.404(5) yes C47 . C52 . 1.512(5) yes C48 . C49 . 1.381(6) yes C48 . H481 . 0.941 no C49 . C509 . 1.378(6) yes C49 . H491 . 0.937 no C52 . C53 . 1.522(6) yes C52 . C54 . 1.524(5) yes C52 . H521 . 0.980 no C53 . H531 . 0.960 no C53 . H532 . 0.951 no C53 . H533 . 0.969 no C54 . H541 . 0.960 no C54 . H542 . 0.959 no C54 . H543 . 0.951 no C55 . C56 . 1.526(5) yes C55 . C57 . 1.534(5) yes C55 . C519 . 1.517(5) yes C55 . H551 . 0.979 no C56 . H561 . 0.961 no C56 . H562 . 0.965 no C56 . H563 . 0.961 no C57 . H571 . 0.965 no C57 . H572 . 0.964 no C57 . H573 . 0.959 no C58 . C59 . 1.510(6) yes C58 . H581 . 0.979 no C58 . H582 . 0.958 no C59 . C60 . 1.531(7) yes C59 . H591 . 0.974 no C59 . H592 . 0.976 no C60 . C61 . 1.524(5) yes C60 . H601 . 0.979 no C60 . H602 . 0.987 no C61 . H611 . 0.948 no C61 . H612 . 0.967 no C62 . C63 . 1.414(5) yes C62 . C65 . 1.526(4) yes C63 . C64 . 1.399(5) yes C63 . H631 . 0.941 no C64 . C66 . 1.515(4) yes C65 . H651 . 0.952 no C65 . H652 . 0.962 no C65 . H653 . 0.959 no C66 . H661 . 0.965 no C66 . H662 . 0.962 no C66 . H663 . 0.960 no C67 . C68 . 1.398(6) yes C67 . C72 . 1.409(5) yes C68 . C69 . 1.399(5) yes C68 . C73 . 1.500(7) yes C69 . C70 . 1.370(6) yes C69 . H691 . 0.943 no C70 . C71 . 1.369(6) yes C70 . H701 . 0.948 no C71 . C72 . 1.410(5) yes C71 . H711 . 0.937 no C72 . C76 . 1.498(7) yes C73 . C74 . 1.517(9) yes C73 . C75 . 1.543(8) yes C73 . H731 . 0.984 no C74 . H741 . 0.957 no C74 . H742 . 0.959 no C74 . H743 . 0.962 no C75 . H751 . 0.969 no C75 . H752 . 0.957 no C75 . H753 . 0.962 no C76 . C77 . 1.540(6) yes C76 . C78 . 1.519(6) yes C76 . H761 . 0.985 no C77 . H771 . 0.965 no C77 . H772 . 0.963 no C77 . H773 . 0.966 no C78 . H781 . 0.959 no C78 . H782 . 0.966 no C78 . H783 . 0.958 no C79 . C80 . 1.413(5) yes C79 . C84 . 1.406(4) yes C80 . C81 . 1.391(5) yes C80 . C85 . 1.519(5) yes C81 . C82 . 1.389(6) yes C81 . H811 . 0.936 no C82 . C83 . 1.375(6) yes C82 . H821 . 0.941 no C83 . C84 . 1.387(5) yes C83 . H831 . 0.937 no C84 . C88 . 1.528(5) yes C85 . C86 . 1.522(6) yes C85 . C87 . 1.532(6) yes C85 . H851 . 0.967 no C86 . H861 . 0.963 no C86 . H862 . 0.960 no C86 . H863 . 0.964 no C87 . H871 . 0.960 no C87 . H872 . 0.948 no C87 . H873 . 0.964 no C88 . C89 . 1.528(6) yes C88 . C90 . 1.512(6) yes C88 . H881 . 0.978 no C89 . H891 . 0.957 no C89 . H892 . 0.954 no C89 . H893 . 0.954 no C90 . H901 . 0.958 no C90 . H902 . 0.959 no C90 . H903 . 0.960 no C91 . C92 . 1.497(6) yes C91 . H911 . 0.970 no C91 . H912 . 0.973 no C92 . C93 . 1.541(7) yes C92 . H921 . 0.968 no C92 . H922 . 0.970 no C93 . C94 . 1.525(6) yes C93 . H931 . 0.970 no C93 . H932 . 0.973 no C94 . H941 . 0.977 no C94 . H942 . 0.967 no C100 . C110 . 1.413(8) yes C100 . C140 . 1.412(8) yes C100 . H1001 . 0.971 no C110 . C120 . 1.421(8) yes C110 . H1101 . 0.974 no C120 . C130 . 1.417(8) yes C120 . H1201 . 0.986 no C130 . C140 . 1.416(7) yes C130 . H1301 . 0.982 no C140 . H1401 . 0.983 no C170 . C180 . 1.421(8) yes C170 . C210 . 1.431(8) yes C170 . H1701 . 0.983 no C180 . C190 . 1.430(8) yes C180 . H1801 . 0.978 no C190 . C200 . 1.431(8) yes C190 . H1901 . 0.976 no C200 . C210 . 1.420(9) yes C200 . H2001 . 0.984 no C210 . H2101 . 0.983 no C240 . C250 . 1.418(8) yes C240 . C280 . 1.406(8) yes C240 . H2401 . 0.974 no C250 . C260 . 1.410(8) yes C250 . H2501 . 0.978 no C260 . C270 . 1.405(9) yes C260 . H2601 . 0.979 no C270 . C280 . 1.411(8) yes C270 . H2701 . 0.982 no C280 . H2801 . 0.984 no C310 . C410 . 1.419(8) yes C310 . C710 . 1.422(8) yes C310 . H3101 . 0.982 no C410 . C510 . 1.415(8) yes C410 . H4101 . 0.981 no C509 . C519 . 1.398(5) yes C509 . H5091 . 0.926 no C510 . C610 . 1.416(9) yes C510 . H5101 . 0.981 no C610 . C710 . 1.413(8) yes C610 . H6101 . 0.981 no C710 . H7101 . 0.981 no C800 . C801 . 1.458(8) yes C800 . H8001 . 0.965 no C800 . H8002 . 0.965 no C800 . H8003 . 0.967 no C801 . C802 . 1.462(8) yes C801 . H8011 . 0.968 no C801 . H8012 . 0.971 no C802 . C803 . 1.459(8) yes C802 . H8021 . 0.971 no C802 . H8022 . 0.959 no C803 . C804 . 1.458(8) yes C803 . H8031 . 0.970 no C803 . H8032 . 0.967 no C804 . H8041 . 0.949 no C804 . H8042 . 0.951 no C804 . H8043 . 0.949 no C805 . C806 . 1.507(9) yes C805 . H8051 . 0.957 no C805 . H8052 . 0.949 no C805 . H8053 . 0.954 no C806 . C807 . 1.502(9) yes C806 . H8061 . 0.969 no C806 . H8062 . 0.975 no C807 . C808 . 1.501(9) yes C807 . H8071 . 0.965 no C807 . H8072 . 0.967 no C808 . C809 . 1.483(9) yes C808 . H8081 . 0.967 no C808 . H8082 . 0.971 no C809 . H8091 . 0.953 no C809 . H8092 . 0.953 no C809 . H8093 . 0.951 no C810 . C811 . 1.518(8) yes C810 . H8101 . 0.953 no C810 . H8102 . 0.948 no C810 . H8103 . 0.963 no C811 . C812 . 1.510(8) yes C811 . H8111 . 0.966 no C811 . H8112 . 0.970 no C812 . C813 . 1.522(8) yes C812 . H8121 . 0.967 no C812 . H8122 . 0.961 no C813 . C814 . 1.501(8) yes C813 . H8131 . 0.969 no C813 . H8132 . 0.970 no C814 . H8141 . 0.958 no C814 . H8142 . 0.950 no C814 . H8143 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Fe1 . Yb1 . Fe2 . 114.749(14) yes Fe1 . Yb1 . Fe3 . 107.722(13) yes Fe2 . Yb1 . Fe3 . 104.886(13) yes Fe1 . Yb1 . Fe4 . 106.797(13) yes Fe2 . Yb1 . Fe4 . 107.168(14) yes Fe3 . Yb1 . Fe4 . 115.811(12) yes N1 . Yb2 . N2 . 81.01(8) yes N1 . Yb2 . O1 . 104.32(8) yes N2 . Yb2 . O1 . 108.52(8) yes N1 . Yb2 . O5 . 177.13(8) yes N2 . Yb2 . O5 . 96.37(8) yes O1 . Yb2 . O5 . 77.57(8) yes N1 . Yb2 . O7 . 108.66(8) yes N2 . Yb2 . O7 . 164.64(8) yes O1 . Yb2 . O7 . 81.19(7) yes O5 . Yb2 . O7 . 73.66(7) yes N1 . Yb2 . O9 . 93.56(8) yes N2 . Yb2 . O9 . 91.67(8) yes O1 . Yb2 . O9 . 154.69(8) yes O5 . Yb2 . O9 . 85.34(8) yes O7 . Yb2 . O9 . 76.13(7) yes N3 . Yb3 . N4 . 80.22(9) yes N3 . Yb3 . O3 . 101.50(9) yes N4 . Yb3 . O3 . 105.35(8) yes N3 . Yb3 . O6 . 172.79(9) yes N4 . Yb3 . O6 . 105.39(8) yes O3 . Yb3 . O6 . 81.58(8) yes N3 . Yb3 . O8 . 100.28(8) yes N4 . Yb3 . O8 . 178.57(8) yes O3 . Yb3 . O8 . 75.90(8) yes O6 . Yb3 . O8 . 74.00(7) yes N3 . Yb3 . O10 . 95.87(9) yes N4 . Yb3 . O10 . 96.00(9) yes O3 . Yb3 . O10 . 154.38(8) yes O6 . Yb3 . O10 . 79.19(8) yes O8 . Yb3 . O10 . 82.62(8) yes Yb1 . Fe1 . C1 . 78.45(10) yes Yb1 . Fe1 . C2 . 81.74(12) yes C1 . Fe1 . C2 . 96.51(15) yes Yb1 . Fe1 . C3 . 85.1(3) yes C1 . Fe1 . C3 . 116.2(4) yes C2 . Fe1 . C3 . 141.3(4) yes Yb1 . Fe1 . C4 . 114.6(3) yes C1 . Fe1 . C4 . 96.2(4) yes C2 . Fe1 . C4 . 161.1(4) yes C3 . Fe1 . C4 . 39.2(3) yes Yb1 . Fe1 . C5 . 150.2(4) yes C1 . Fe1 . C5 . 111.9(4) yes C2 . Fe1 . C5 . 122.6(3) yes C3 . Fe1 . C5 . 65.2(5) yes C4 . Fe1 . C5 . 39.0(3) yes Yb1 . Fe1 . C6 . 130.3(3) yes C1 . Fe1 . C6 . 149.7(4) yes C2 . Fe1 . C6 . 97.0(4) yes C3 . Fe1 . C6 . 65.1(5) yes C4 . Fe1 . C6 . 65.4(6) yes Yb1 . Fe1 . C7 . 93.2(3) yes C1 . Fe1 . C7 . 155.0(4) yes C2 . Fe1 . C7 . 105.6(4) yes C3 . Fe1 . C7 . 39.0(3) yes C4 . Fe1 . C7 . 65.6(5) yes C5 . Fe1 . C6 . 38.9(3) yes C5 . Fe1 . C7 . 65.3(6) yes C6 . Fe1 . C7 . 38.9(3) yes Yb1 . Fe1 . C1 . 78.45(10) yes Yb1 . Fe1 . C2 . 81.74(12) yes C1 . Fe1 . C2 . 96.51(15) yes Yb1 . Fe1 . C310 . 80.3(3) yes C1 . Fe1 . C310 . 129.8(3) yes C2 . Fe1 . C310 . 124.5(3) yes Yb1 . Fe1 . C410 . 100.9(3) yes C1 . Fe1 . C410 . 102.1(3) yes C2 . Fe1 . C410 . 161.4(3) yes C310 . Fe1 . C410 . 39.6(3) yes Yb1 . Fe1 . C510 . 140.5(3) yes C1 . Fe1 . C510 . 105.1(4) yes C2 . Fe1 . C510 . 135.1(4) yes C310 . Fe1 . C510 . 67.3(4) yes C410 . Fe1 . C510 . 39.6(3) yes Yb1 . Fe1 . C610 . 142.2(3) yes C1 . Fe1 . C610 . 137.6(4) yes C2 . Fe1 . C610 . 100.6(4) yes C310 . Fe1 . C610 . 67.3(5) yes C410 . Fe1 . C610 . 65.9(5) yes Yb1 . Fe1 . C710 . 103.0(3) yes C1 . Fe1 . C710 . 167.0(3) yes C2 . Fe1 . C710 . 96.5(3) yes C310 . Fe1 . C710 . 39.5(3) yes C410 . Fe1 . C710 . 64.9(4) yes C510 . Fe1 . C610 . 39.3(3) yes C510 . Fe1 . C710 . 65.4(5) yes C610 . Fe1 . C710 . 39.2(3) yes Yb1 . Fe2 . C8 . 80.98(10) yes Yb1 . Fe2 . C9 . 81.97(12) yes C8 . Fe2 . C9 . 96.77(16) yes Yb1 . Fe2 . C10 . 151.5(4) yes C8 . Fe2 . C10 . 107.1(4) yes C9 . Fe2 . C10 . 122.8(4) yes Yb1 . Fe2 . C11 . 132.8(5) yes C8 . Fe2 . C11 . 145.6(4) yes C9 . Fe2 . C11 . 94.9(6) yes C10 . Fe2 . C11 . 41.0(4) yes Yb1 . Fe2 . C12 . 94.3(6) yes C8 . Fe2 . C12 . 157.2(5) yes C9 . Fe2 . C12 . 104.7(5) yes C10 . Fe2 . C12 . 67.5(8) yes C11 . Fe2 . C12 . 40.7(4) yes Yb1 . Fe2 . C13 . 83.3(4) yes C8 . Fe2 . C13 . 116.8(4) yes C9 . Fe2 . C13 . 140.5(5) yes C10 . Fe2 . C13 . 68.6(5) yes C11 . Fe2 . C13 . 69.5(7) yes Yb1 . Fe2 . C14 . 112.9(4) yes C8 . Fe2 . C14 . 92.9(4) yes C9 . Fe2 . C14 . 163.5(4) yes C10 . Fe2 . C14 . 41.0(3) yes C11 . Fe2 . C14 . 69.9(7) yes C12 . Fe2 . C13 . 40.4(4) yes C12 . Fe2 . C14 . 68.3(7) yes C13 . Fe2 . C14 . 41.1(3) yes Yb1 . Fe2 . C8 . 80.98(10) yes Yb1 . Fe2 . C9 . 81.97(12) yes C8 . Fe2 . C9 . 96.77(16) yes Yb1 . Fe2 . C100 . 137.3(3) yes C8 . Fe2 . C100 . 107.8(3) yes C9 . Fe2 . C100 . 135.5(3) yes Yb1 . Fe2 . C110 . 133.7(3) yes C8 . Fe2 . C110 . 141.9(3) yes C9 . Fe2 . C110 . 102.7(4) yes C100 . Fe2 . C110 . 38.1(3) yes Yb1 . Fe2 . C120 . 95.1(4) yes C8 . Fe2 . C120 . 165.4(3) yes C9 . Fe2 . C120 . 96.6(4) yes C100 . Fe2 . C120 . 65.7(5) yes C110 . Fe2 . C120 . 38.7(3) yes Yb1 . Fe2 . C130 . 76.1(3) yes C8 . Fe2 . C130 . 126.6(3) yes C9 . Fe2 . C130 . 126.1(3) yes C100 . Fe2 . C130 . 65.1(3) yes C110 . Fe2 . C130 . 63.9(5) yes Yb1 . Fe2 . C140 . 99.0(3) yes C8 . Fe2 . C140 . 100.8(2) yes C9 . Fe2 . C140 . 162.3(3) yes C100 . Fe2 . C140 . 38.7(2) yes C110 . Fe2 . C140 . 63.8(4) yes C120 . Fe2 . C130 . 39.1(3) yes C120 . Fe2 . C140 . 65.7(4) yes C130 . Fe2 . C140 . 39.0(2) yes Yb1 . Fe3 . C15 . 73.25(9) yes Yb1 . Fe3 . C16 . 74.69(10) yes C15 . Fe3 . C16 . 96.80(13) yes Yb1 . Fe3 . C17 . 161.0(3) yes C15 . Fe3 . C17 . 123.2(3) yes C16 . Fe3 . C17 . 109.5(3) yes Yb1 . Fe3 . C18 . 136.1(3) yes C15 . Fe3 . C18 . 101.1(4) yes C16 . Fe3 . C18 . 147.9(3) yes C17 . Fe3 . C18 . 38.7(3) yes Yb1 . Fe3 . C19 . 102.7(4) yes C15 . Fe3 . C19 . 112.4(4) yes C16 . Fe3 . C19 . 148.9(4) yes C17 . Fe3 . C19 . 63.8(5) yes C18 . Fe3 . C19 . 37.8(3) yes Yb1 . Fe3 . C20 . 96.4(4) yes C15 . Fe3 . C20 . 147.1(4) yes C16 . Fe3 . C20 . 110.7(4) yes C17 . Fe3 . C20 . 64.7(5) yes C18 . Fe3 . C20 . 64.5(6) yes Yb1 . Fe3 . C21 . 124.7(3) yes C15 . Fe3 . C21 . 161.8(3) yes C16 . Fe3 . C21 . 91.6(4) yes C17 . Fe3 . C21 . 38.6(3) yes C18 . Fe3 . C21 . 64.6(5) yes C19 . Fe3 . C20 . 38.2(3) yes C19 . Fe3 . C21 . 63.8(6) yes C20 . Fe3 . C21 . 38.7(3) yes Yb1 . Fe3 . C15 . 73.25(9) yes Yb1 . Fe3 . C16 . 74.69(10) yes C15 . Fe3 . C16 . 96.80(13) yes Yb1 . Fe3 . C170 . 162.0(4) yes C15 . Fe3 . C170 . 111.7(3) yes C16 . Fe3 . C170 . 120.4(4) yes Yb1 . Fe3 . C180 . 123.6(3) yes C15 . Fe3 . C180 . 96.6(4) yes C16 . Fe3 . C180 . 160.0(3) yes C170 . Fe3 . C180 . 40.1(3) yes Yb1 . Fe3 . C190 . 94.7(4) yes C15 . Fe3 . C190 . 116.7(4) yes C16 . Fe3 . C190 . 140.6(3) yes C170 . Fe3 . C190 . 67.4(5) yes C180 . Fe3 . C190 . 40.0(3) yes Yb1 . Fe3 . C200 . 101.2(5) yes C15 . Fe3 . C200 . 155.7(3) yes C16 . Fe3 . C200 . 104.6(4) yes C170 . Fe3 . C200 . 66.9(6) yes C180 . Fe3 . C200 . 66.2(6) yes Yb1 . Fe3 . C210 . 135.9(4) yes C15 . Fe3 . C210 . 150.8(4) yes C16 . Fe3 . C210 . 94.4(5) yes C170 . Fe3 . C210 . 40.4(3) yes C180 . Fe3 . C210 . 67.1(6) yes C190 . Fe3 . C200 . 39.2(3) yes C190 . Fe3 . C210 . 66.7(6) yes C200 . Fe3 . C210 . 39.4(3) yes Yb1 . Fe4 . C22 . 73.85(10) yes Yb1 . Fe4 . C23 . 73.26(10) yes C22 . Fe4 . C23 . 96.66(13) yes Yb1 . Fe4 . C24 . 127.6(4) yes C22 . Fe4 . C24 . 155.9(4) yes C23 . Fe4 . C24 . 100.2(3) yes Yb1 . Fe4 . C25 . 96.5(2) yes C22 . Fe4 . C25 . 141.6(3) yes C23 . Fe4 . C25 . 116.3(3) yes C24 . Fe4 . C25 . 38.8(2) yes Yb1 . Fe4 . C26 . 96.2(4) yes C22 . Fe4 . C26 . 104.9(3) yes C23 . Fe4 . C26 . 152.4(3) yes C24 . Fe4 . C26 . 65.5(4) yes C25 . Fe4 . C26 . 38.1(2) yes Yb1 . Fe4 . C27 . 129.0(3) yes C22 . Fe4 . C27 . 92.7(4) yes C23 . Fe4 . C27 . 157.6(3) yes C24 . Fe4 . C27 . 65.7(5) yes C25 . Fe4 . C27 . 64.3(5) yes Yb1 . Fe4 . C28 . 162.4(4) yes C22 . Fe4 . C28 . 115.8(4) yes C23 . Fe4 . C28 . 117.9(3) yes C24 . Fe4 . C28 . 40.5(3) yes C25 . Fe4 . C28 . 66.7(4) yes C26 . Fe4 . C27 . 39.1(3) yes C26 . Fe4 . C28 . 67.5(5) yes C27 . Fe4 . C28 . 40.2(3) yes Yb1 . Fe4 . C22 . 73.85(10) yes Yb1 . Fe4 . C23 . 73.26(10) yes C22 . Fe4 . C23 . 96.66(13) yes Yb1 . Fe4 . C240 . 144.0(3) yes C22 . Fe4 . C240 . 141.7(3) yes C23 . Fe4 . C240 . 100.9(3) yes Yb1 . Fe4 . C250 . 107.5(3) yes C22 . Fe4 . C250 . 155.9(3) yes C23 . Fe4 . C250 . 106.8(3) yes C240 . Fe4 . C250 . 38.9(3) yes Yb1 . Fe4 . C260 . 95.8(3) yes C22 . Fe4 . C260 . 117.1(4) yes C23 . Fe4 . C260 . 140.4(4) yes C240 . Fe4 . C260 . 65.7(4) yes C250 . Fe4 . C260 . 39.1(3) yes Yb1 . Fe4 . C270 . 119.6(3) yes C22 . Fe4 . C270 . 92.7(5) yes C23 . Fe4 . C270 . 165.9(4) yes C240 . Fe4 . C270 . 65.5(5) yes C250 . Fe4 . C270 . 65.3(5) yes Yb1 . Fe4 . C280 . 157.9(3) yes C22 . Fe4 . C280 . 105.8(3) yes C23 . Fe4 . C280 . 128.0(3) yes C240 . Fe4 . C280 . 38.0(3) yes C250 . Fe4 . C280 . 63.6(4) yes C260 . Fe4 . C270 . 39.0(3) yes C260 . Fe4 . C280 . 64.2(5) yes C270 . Fe4 . C280 . 38.6(3) yes Yb2 . N1 . C29 . 125.53(19) yes Yb2 . N1 . C34 . 116.52(17) yes C29 . N1 . C34 . 117.9(2) yes Yb2 . N2 . C31 . 124.8(2) yes Yb2 . N2 . C46 . 116.98(18) yes C31 . N2 . C46 . 118.1(2) yes Yb3 . N3 . C62 . 126.0(2) yes Yb3 . N3 . C67 . 115.3(2) yes C62 . N3 . C67 . 118.7(3) yes Yb3 . N4 . C64 . 125.5(2) yes Yb3 . N4 . C79 . 116.81(18) yes C64 . N4 . C79 . 117.7(2) yes Yb2 . O1 . C1 . 138.3(2) yes Yb3 . O3 . C8 . 137.2(2) yes Yb2 . O5 . C15 . 143.2(2) yes Yb3 . O6 . C16 . 129.2(2) yes Yb2 . O7 . C22 . 129.6(2) yes Yb3 . O8 . C23 . 144.9(2) yes Yb2 . O9 . C58 . 128.7(2) yes Yb2 . O9 . C61 . 122.53(19) yes C58 . O9 . C61 . 108.7(3) yes Yb3 . O10 . C91 . 128.0(2) yes Yb3 . O10 . C94 . 122.5(2) yes C91 . O10 . C94 . 109.5(3) yes O1 . C1 . Fe1 . 175.2(3) yes O2 . C2 . Fe1 . 176.1(3) yes Fe1 . C3 . C4 . 70.8(7) yes Fe1 . C3 . C7 . 71.2(7) yes C4 . C3 . C7 . 108.9(11) yes Fe1 . C3 . H31 . 125.4 no C4 . C3 . H31 . 125.8 no C7 . C3 . H31 . 125.3 no Fe1 . C4 . C3 . 70.0(7) yes Fe1 . C4 . C5 . 71.0(8) yes C3 . C4 . C5 . 107.4(12) yes Fe1 . C4 . H41 . 127.6 no C3 . C4 . H41 . 126.0 no C5 . C4 . H41 . 126.5 no Fe1 . C5 . C4 . 70.0(8) yes Fe1 . C5 . C6 . 70.2(9) yes C4 . C5 . C6 . 107.9(14) yes Fe1 . C5 . H51 . 126.8 no C4 . C5 . H51 . 126.1 no C6 . C5 . H51 . 126.0 no Fe1 . C6 . C5 . 70.9(9) yes Fe1 . C6 . C7 . 70.7(8) yes C5 . C6 . C7 . 108.5(14) yes Fe1 . C6 . H61 . 124.6 no C5 . C6 . H61 . 125.2 no C7 . C6 . H61 . 126.3 no Fe1 . C7 . C6 . 70.4(8) yes Fe1 . C7 . C3 . 69.8(7) yes C6 . C7 . C3 . 107.3(12) yes Fe1 . C7 . H71 . 126.2 no C6 . C7 . H71 . 125.9 no C3 . C7 . H71 . 126.8 no O3 . C8 . Fe2 . 175.5(3) yes O4 . C9 . Fe2 . 175.8(4) yes Fe2 . C10 . C11 . 68.6(11) yes Fe2 . C10 . C14 . 68.8(7) yes C11 . C10 . C14 . 108.8(15) yes Fe2 . C10 . H101 . 125.0 no C11 . C10 . H101 . 125.6 no C14 . C10 . H101 . 125.5 no C10 . C11 . Fe2 . 70.4(10) yes C10 . C11 . C12 . 107.0(18) yes Fe2 . C11 . C12 . 72.0(16) yes C10 . C11 . H111 . 126.8 no Fe2 . C11 . H111 . 126.1 no C12 . C11 . H111 . 126.0 no C11 . C12 . Fe2 . 67.3(16) yes C11 . C12 . C13 . 108.1(18) yes Fe2 . C12 . C13 . 67.5(12) yes C11 . C12 . H121 . 125.8 no Fe2 . C12 . H121 . 125.2 no C13 . C12 . H121 . 125.7 no C12 . C13 . Fe2 . 72.1(14) yes C12 . C13 . C14 . 108.5(13) yes Fe2 . C13 . C14 . 69.6(7) yes C12 . C13 . H131 . 125.5 no Fe2 . C13 . H131 . 125.1 no C14 . C13 . H131 . 125.9 no C10 . C14 . C13 . 107.1(12) yes C10 . C14 . Fe2 . 70.2(7) yes C13 . C14 . Fe2 . 69.3(8) yes C10 . C14 . H141 . 126.7 no C13 . C14 . H141 . 126.2 no Fe2 . C14 . H141 . 126.4 no O5 . C15 . Fe3 . 174.9(3) yes O6 . C16 . Fe3 . 171.9(3) yes Fe3 . C17 . C18 . 71.6(7) yes Fe3 . C17 . C21 . 71.2(8) yes C18 . C17 . C21 . 108.4(12) yes Fe3 . C17 . H171 . 125.5 no C18 . C17 . H171 . 125.4 no C21 . C17 . H171 . 126.2 no Fe3 . C18 . C17 . 69.7(7) yes Fe3 . C18 . C19 . 72.6(9) yes C17 . C18 . C19 . 107.7(13) yes Fe3 . C18 . H181 . 126.1 no C17 . C18 . H181 . 125.9 no C19 . C18 . H181 . 126.3 no Fe3 . C19 . C18 . 69.5(9) yes Fe3 . C19 . C20 . 68.2(9) yes C18 . C19 . C20 . 107.8(15) yes Fe3 . C19 . H191 . 126.1 no C18 . C19 . H191 . 126.0 no C20 . C19 . H191 . 126.2 no Fe3 . C20 . C19 . 73.6(10) yes Fe3 . C20 . C21 . 71.3(9) yes C19 . C20 . C21 . 108.4(16) yes Fe3 . C20 . H201 . 125.7 no C19 . C20 . H201 . 126.0 no C21 . C20 . H201 . 125.3 no Fe3 . C21 . C20 . 70.1(10) yes Fe3 . C21 . C17 . 70.3(7) yes C20 . C21 . C17 . 107.5(14) yes Fe3 . C21 . H211 . 126.0 no C20 . C21 . H211 . 126.3 no C17 . C21 . H211 . 126.2 no O7 . C22 . Fe4 . 172.8(3) yes O8 . C23 . Fe4 . 175.7(3) yes Fe4 . C24 . C25 . 74.4(5) yes Fe4 . C24 . C28 . 68.9(7) yes C25 . C24 . C28 . 109.8(10) yes Fe4 . C24 . H241 . 125.2 no C25 . C24 . H241 . 125.3 no C28 . C24 . H241 . 124.8 no Fe4 . C25 . C24 . 66.8(5) yes Fe4 . C25 . C26 . 70.5(7) yes C24 . C25 . C26 . 108.4(10) yes Fe4 . C25 . H251 . 127.0 no C24 . C25 . H251 . 125.5 no C26 . C25 . H251 . 126.0 no Fe4 . C26 . C25 . 71.4(6) yes Fe4 . C26 . C27 . 67.5(9) yes C25 . C26 . C27 . 106.1(11) yes Fe4 . C26 . H261 . 125.6 no C25 . C26 . H261 . 127.0 no C27 . C26 . H261 . 127.0 no C26 . C27 . Fe4 . 73.4(8) yes C26 . C27 . C28 . 111.0(12) yes Fe4 . C27 . C28 . 68.6(8) yes C26 . C27 . H271 . 124.2 no Fe4 . C27 . H271 . 126.0 no C28 . C27 . H271 . 124.8 no C24 . C28 . C27 . 104.7(11) yes C24 . C28 . Fe4 . 70.6(6) yes C27 . C28 . Fe4 . 71.2(9) yes C24 . C28 . H281 . 127.9 no C27 . C28 . H281 . 127.2 no Fe4 . C28 . H281 . 127.0 no N1 . C29 . C30 . 125.0(3) yes N1 . C29 . C32 . 121.4(3) yes C30 . C29 . C32 . 113.6(3) yes C29 . C30 . C31 . 130.8(3) yes C29 . C30 . H301 . 114.0 no C31 . C30 . H301 . 115.1 no C30 . C31 . N2 . 126.2(3) yes C30 . C31 . C33 . 113.3(3) yes N2 . C31 . C33 . 120.5(3) yes C29 . C32 . H321 . 112.2 no C29 . C32 . H322 . 110.0 no H321 . C32 . H322 . 107.7 no C29 . C32 . H323 . 111.2 no H321 . C32 . H323 . 108.7 no H322 . C32 . H323 . 106.9 no C31 . C33 . H331 . 108.2 no C31 . C33 . H332 . 111.4 no H331 . C33 . H332 . 109.0 no C31 . C33 . H333 . 109.3 no H331 . C33 . H333 . 108.9 no H332 . C33 . H333 . 110.0 no N1 . C34 . C35 . 119.8(3) yes N1 . C34 . C39 . 120.3(3) yes C35 . C34 . C39 . 119.8(3) yes C34 . C35 . C36 . 119.5(3) yes C34 . C35 . C40 . 122.3(3) yes C36 . C35 . C40 . 118.2(3) yes C35 . C36 . C37 . 120.4(3) yes C35 . C36 . H361 . 118.9 no C37 . C36 . H361 . 120.7 no C36 . C37 . C38 . 120.2(3) yes C36 . C37 . H371 . 120.5 no C38 . C37 . H371 . 119.3 no C37 . C38 . C39 . 121.1(4) yes C37 . C38 . H381 . 120.8 no C39 . C38 . H381 . 118.1 no C34 . C39 . C38 . 118.8(3) yes C34 . C39 . C43 . 121.8(3) yes C38 . C39 . C43 . 119.4(3) yes C35 . C40 . C41 . 111.9(3) yes C35 . C40 . C42 . 111.5(4) yes C41 . C40 . C42 . 108.5(4) yes C35 . C40 . H401 . 109.3 no C41 . C40 . H401 . 107.6 no C42 . C40 . H401 . 108.0 no C40 . C41 . H411 . 110.4 no C40 . C41 . H412 . 109.3 no H411 . C41 . H412 . 108.4 no C40 . C41 . H413 . 109.9 no H411 . C41 . H413 . 109.1 no H412 . C41 . H413 . 109.7 no C40 . C42 . H421 . 110.9 no C40 . C42 . H422 . 110.0 no H421 . C42 . H422 . 108.7 no C40 . C42 . H423 . 109.9 no H421 . C42 . H423 . 108.7 no H422 . C42 . H423 . 108.6 no C39 . C43 . C44 . 113.3(3) yes C39 . C43 . C45 . 111.7(4) yes C44 . C43 . C45 . 109.4(3) yes C39 . C43 . H431 . 107.9 no C44 . C43 . H431 . 106.2 no C45 . C43 . H431 . 108.0 no C43 . C44 . H441 . 108.3 no C43 . C44 . H442 . 109.4 no H441 . C44 . H442 . 109.8 no C43 . C44 . H443 . 109.8 no H441 . C44 . H443 . 109.6 no H442 . C44 . H443 . 109.9 no C43 . C45 . H451 . 111.0 no C43 . C45 . H452 . 109.9 no H451 . C45 . H452 . 109.0 no C43 . C45 . H453 . 109.0 no H451 . C45 . H453 . 109.5 no H452 . C45 . H453 . 108.4 no N2 . C46 . C47 . 118.9(3) yes N2 . C46 . C519 . 120.4(3) yes C47 . C46 . C519 . 120.6(3) yes C46 . C47 . C48 . 118.4(3) yes C46 . C47 . C52 . 123.1(3) yes C48 . C47 . C52 . 118.4(3) yes C47 . C48 . C49 . 120.9(3) yes C47 . C48 . H481 . 119.1 no C49 . C48 . H481 . 120.0 no C48 . C49 . C509 . 120.3(3) yes C48 . C49 . H491 . 119.9 no C509 . C49 . H491 . 119.9 no C47 . C52 . C53 . 110.4(3) yes C47 . C52 . C54 . 112.7(3) yes C53 . C52 . C54 . 109.8(3) yes C47 . C52 . H521 . 108.4 no C53 . C52 . H521 . 108.2 no C54 . C52 . H521 . 107.1 no C52 . C53 . H531 . 108.3 no C52 . C53 . H532 . 108.6 no H531 . C53 . H532 . 110.4 no C52 . C53 . H533 . 110.4 no H531 . C53 . H533 . 109.9 no H532 . C53 . H533 . 109.2 no C52 . C54 . H541 . 108.3 no C52 . C54 . H542 . 107.6 no H541 . C54 . H542 . 110.3 no C52 . C54 . H543 . 110.7 no H541 . C54 . H543 . 109.7 no H542 . C54 . H543 . 110.2 no C56 . C55 . C57 . 109.2(3) yes C56 . C55 . C519 . 114.4(3) yes C57 . C55 . C519 . 110.9(3) yes C56 . C55 . H551 . 106.3 no C57 . C55 . H551 . 108.3 no C519 . C55 . H551 . 107.4 no C55 . C56 . H561 . 110.5 no C55 . C56 . H562 . 110.3 no H561 . C56 . H562 . 109.0 no C55 . C56 . H563 . 109.1 no H561 . C56 . H563 . 109.1 no H562 . C56 . H563 . 108.9 no C55 . C57 . H571 . 110.5 no C55 . C57 . H572 . 109.6 no H571 . C57 . H572 . 107.6 no C55 . C57 . H573 . 110.8 no H571 . C57 . H573 . 109.4 no H572 . C57 . H573 . 108.9 no O9 . C58 . C59 . 105.7(3) yes O9 . C58 . H581 . 109.3 no C59 . C58 . H581 . 112.7 no O9 . C58 . H582 . 110.4 no C59 . C58 . H582 . 110.8 no H581 . C58 . H582 . 107.9 no C58 . C59 . C60 . 100.9(3) yes C58 . C59 . H591 . 111.7 no C60 . C59 . H591 . 112.2 no C58 . C59 . H592 . 112.4 no C60 . C59 . H592 . 109.8 no H591 . C59 . H592 . 109.6 no C59 . C60 . C61 . 100.2(3) yes C59 . C60 . H601 . 111.4 no C61 . C60 . H601 . 111.4 no C59 . C60 . H602 . 110.6 no C61 . C60 . H602 . 111.5 no H601 . C60 . H602 . 111.2 no C60 . C61 . O9 . 104.6(3) yes C60 . C61 . H611 . 111.1 no O9 . C61 . H611 . 110.3 no C60 . C61 . H612 . 112.4 no O9 . C61 . H612 . 110.6 no H611 . C61 . H612 . 107.8 no N3 . C62 . C63 . 124.6(3) yes N3 . C62 . C65 . 121.6(3) yes C63 . C62 . C65 . 113.8(3) yes C62 . C63 . C64 . 132.2(3) yes C62 . C63 . H631 . 113.8 no C64 . C63 . H631 . 113.9 no C63 . C64 . N4 . 124.4(3) yes C63 . C64 . C66 . 115.3(3) yes N4 . C64 . C66 . 120.3(3) yes C62 . C65 . H651 . 108.9 no C62 . C65 . H652 . 110.0 no H651 . C65 . H652 . 108.9 no C62 . C65 . H653 . 109.4 no H651 . C65 . H653 . 110.0 no H652 . C65 . H653 . 109.7 no C64 . C66 . H661 . 110.1 no C64 . C66 . H662 . 109.8 no H661 . C66 . H662 . 108.7 no C64 . C66 . H663 . 110.2 no H661 . C66 . H663 . 108.4 no H662 . C66 . H663 . 109.6 no N3 . C67 . C68 . 119.9(3) yes N3 . C67 . C72 . 120.2(4) yes C68 . C67 . C72 . 119.8(3) yes C67 . C68 . C69 . 119.5(4) yes C67 . C68 . C73 . 122.6(3) yes C69 . C68 . C73 . 117.9(4) yes C68 . C69 . C70 . 121.2(4) yes C68 . C69 . H691 . 119.0 no C70 . C69 . H691 . 119.8 no C69 . C70 . C71 . 119.7(4) yes C69 . C70 . H701 . 120.1 no C71 . C70 . H701 . 120.2 no C70 . C71 . C72 . 121.5(4) yes C70 . C71 . H711 . 120.2 no C72 . C71 . H711 . 118.3 no C71 . C72 . C67 . 118.3(4) yes C71 . C72 . C76 . 120.0(4) yes C67 . C72 . C76 . 121.6(3) yes C68 . C73 . C74 . 110.7(4) yes C68 . C73 . C75 . 111.0(5) yes C74 . C73 . C75 . 111.5(4) yes C68 . C73 . H731 . 108.8 no C74 . C73 . H731 . 107.2 no C75 . C73 . H731 . 107.7 no C73 . C74 . H741 . 108.8 no C73 . C74 . H742 . 110.3 no H741 . C74 . H742 . 108.8 no C73 . C74 . H743 . 110.3 no H741 . C74 . H743 . 109.4 no H742 . C74 . H743 . 109.2 no C73 . C75 . H751 . 109.7 no C73 . C75 . H752 . 109.8 no H751 . C75 . H752 . 110.1 no C73 . C75 . H753 . 108.6 no H751 . C75 . H753 . 109.5 no H752 . C75 . H753 . 109.0 no C72 . C76 . C77 . 113.7(4) yes C72 . C76 . C78 . 111.9(4) yes C77 . C76 . C78 . 108.8(4) yes C72 . C76 . H761 . 107.1 no C77 . C76 . H761 . 108.4 no C78 . C76 . H761 . 106.6 no C76 . C77 . H771 . 109.0 no C76 . C77 . H772 . 109.9 no H771 . C77 . H772 . 109.1 no C76 . C77 . H773 . 110.0 no H771 . C77 . H773 . 109.5 no H772 . C77 . H773 . 109.3 no C76 . C78 . H781 . 110.3 no C76 . C78 . H782 . 110.6 no H781 . C78 . H782 . 110.3 no C76 . C78 . H783 . 108.5 no H781 . C78 . H783 . 108.2 no H782 . C78 . H783 . 108.7 no N4 . C79 . C80 . 120.4(3) yes N4 . C79 . C84 . 120.0(3) yes C80 . C79 . C84 . 119.5(3) yes C79 . C80 . C81 . 119.1(3) yes C79 . C80 . C85 . 122.0(3) yes C81 . C80 . C85 . 118.9(3) yes C80 . C81 . C82 . 120.8(4) yes C80 . C81 . H811 . 119.8 no C82 . C81 . H811 . 119.4 no C81 . C82 . C83 . 120.0(3) yes C81 . C82 . H821 . 120.4 no C83 . C82 . H821 . 119.6 no C82 . C83 . C84 . 121.0(3) yes C82 . C83 . H831 . 119.4 no C84 . C83 . H831 . 119.7 no C79 . C84 . C83 . 119.6(3) yes C79 . C84 . C88 . 121.2(3) yes C83 . C84 . C88 . 119.1(3) yes C80 . C85 . C86 . 110.7(3) yes C80 . C85 . C87 . 112.4(3) yes C86 . C85 . C87 . 108.7(4) yes C80 . C85 . H851 . 108.5 no C86 . C85 . H851 . 108.0 no C87 . C85 . H851 . 108.5 no C85 . C86 . H861 . 111.1 no C85 . C86 . H862 . 108.3 no H861 . C86 . H862 . 109.1 no C85 . C86 . H863 . 108.7 no H861 . C86 . H863 . 109.5 no H862 . C86 . H863 . 110.0 no C85 . C87 . H871 . 110.0 no C85 . C87 . H872 . 109.2 no H871 . C87 . H872 . 109.5 no C85 . C87 . H873 . 109.1 no H871 . C87 . H873 . 109.8 no H872 . C87 . H873 . 109.2 no C84 . C88 . C89 . 113.1(3) yes C84 . C88 . C90 . 111.1(3) yes C89 . C88 . C90 . 109.7(3) yes C84 . C88 . H881 . 107.7 no C89 . C88 . H881 . 108.0 no C90 . C88 . H881 . 107.1 no C88 . C89 . H891 . 110.7 no C88 . C89 . H892 . 110.8 no H891 . C89 . H892 . 108.9 no C88 . C89 . H893 . 109.3 no H891 . C89 . H893 . 109.0 no H892 . C89 . H893 . 107.9 no C88 . C90 . H901 . 110.5 no C88 . C90 . H902 . 109.1 no H901 . C90 . H902 . 109.4 no C88 . C90 . H903 . 109.5 no H901 . C90 . H903 . 108.5 no H902 . C90 . H903 . 109.9 no O10 . C91 . C92 . 105.4(3) yes O10 . C91 . H911 . 111.0 no C92 . C91 . H911 . 112.1 no O10 . C91 . H912 . 109.0 no C92 . C91 . H912 . 110.4 no H911 . C91 . H912 . 109.0 no C91 . C92 . C93 . 103.9(4) yes C91 . C92 . H921 . 110.4 no C93 . C92 . H921 . 109.9 no C91 . C92 . H922 . 111.5 no C93 . C92 . H922 . 111.7 no H921 . C92 . H922 . 109.3 no C92 . C93 . C94 . 100.1(4) yes C92 . C93 . H931 . 110.7 no C94 . C93 . H931 . 112.2 no C92 . C93 . H932 . 112.4 no C94 . C93 . H932 . 112.4 no H931 . C93 . H932 . 108.9 no C93 . C94 . O10 . 104.7(3) yes C93 . C94 . H941 . 111.5 no O10 . C94 . H941 . 110.4 no C93 . C94 . H942 . 111.5 no O10 . C94 . H942 . 110.1 no H941 . C94 . H942 . 108.6 no Fe2 . C100 . C110 . 71.9(8) yes Fe2 . C100 . C140 . 69.0(5) yes C110 . C100 . C140 . 106.6(10) yes Fe2 . C100 . H1001 . 127.2 no C110 . C100 . H1001 . 126.3 no C140 . C100 . H1001 . 126.9 no Fe2 . C110 . C100 . 70.0(7) yes Fe2 . C110 . C120 . 67.8(11) yes C100 . C110 . C120 . 109.1(13) yes Fe2 . C110 . H1101 . 125.0 no C100 . C110 . H1101 . 125.6 no C120 . C110 . H1101 . 125.2 no Fe2 . C120 . C110 . 73.5(10) yes Fe2 . C120 . C130 . 71.7(8) yes C110 . C120 . C130 . 107.1(12) yes Fe2 . C120 . H1201 . 125.8 no C110 . C120 . H1201 . 126.7 no C130 . C120 . H1201 . 125.8 no Fe2 . C130 . C120 . 69.2(9) yes Fe2 . C130 . C140 . 69.6(5) yes C120 . C130 . C140 . 107.5(9) yes Fe2 . C130 . H1301 . 127.2 no C120 . C130 . H1301 . 127.7 no C140 . C130 . H1301 . 124.8 no Fe2 . C140 . C130 . 71.4(5) yes Fe2 . C140 . C100 . 72.3(5) yes C130 . C140 . C100 . 109.2(8) yes Fe2 . C140 . H1401 . 125.7 no C130 . C140 . H1401 . 125.9 no C100 . C140 . H1401 . 124.7 no Fe3 . C170 . C180 . 69.3(7) yes Fe3 . C170 . C210 . 69.2(9) yes C180 . C170 . C210 . 106.0(12) yes Fe3 . C170 . H1701 . 126.6 no C180 . C170 . H1701 . 126.9 no C210 . C170 . H1701 . 127.1 no C170 . C180 . Fe3 . 70.6(7) yes C170 . C180 . C190 . 109.7(13) yes Fe3 . C180 . C190 . 72.2(7) yes C170 . C180 . H1801 . 124.9 no Fe3 . C180 . H1801 . 125.7 no C190 . C180 . H1801 . 125.3 no Fe3 . C190 . C180 . 67.8(7) yes Fe3 . C190 . C200 . 71.4(9) yes C180 . C190 . C200 . 107.0(15) yes Fe3 . C190 . H1901 . 127.7 no C180 . C190 . H1901 . 126.5 no C200 . C190 . H1901 . 126.4 no Fe3 . C200 . C190 . 69.5(8) yes Fe3 . C200 . C210 . 67.1(10) yes C190 . C200 . C210 . 107.6(16) yes Fe3 . C200 . H2001 . 126.6 no C190 . C200 . H2001 . 125.9 no C210 . C200 . H2001 . 126.5 no C170 . C210 . C200 . 109.5(14) yes C170 . C210 . Fe3 . 70.4(8) yes C200 . C210 . Fe3 . 73.5(11) yes C170 . C210 . H2101 . 125.3 no C200 . C210 . H2101 . 125.1 no Fe3 . C210 . H2101 . 124.4 no Fe4 . C240 . C250 . 68.7(6) yes Fe4 . C240 . C280 . 71.5(8) yes C250 . C240 . C280 . 105.7(11) yes Fe4 . C240 . H2401 . 128.0 no C250 . C240 . H2401 . 126.7 no C280 . C240 . H2401 . 127.3 no Fe4 . C250 . C240 . 72.4(6) yes Fe4 . C250 . C260 . 70.4(6) yes C240 . C250 . C260 . 109.5(9) yes Fe4 . C250 . H2501 . 125.7 no C240 . C250 . H2501 . 125.6 no C260 . C250 . H2501 . 124.9 no Fe4 . C260 . C250 . 70.5(6) yes Fe4 . C260 . C270 . 70.4(9) yes C250 . C260 . C270 . 107.4(11) yes Fe4 . C260 . H2601 . 125.7 no C250 . C260 . H2601 . 126.3 no C270 . C260 . H2601 . 126.2 no Fe4 . C270 . C260 . 70.6(9) yes Fe4 . C270 . C280 . 73.1(9) yes C260 . C270 . C280 . 107.4(13) yes Fe4 . C270 . H2701 . 126.2 no C260 . C270 . H2701 . 126.4 no C280 . C270 . H2701 . 125.9 no Fe4 . C280 . C270 . 68.3(9) yes Fe4 . C280 . C240 . 70.5(7) yes C270 . C280 . C240 . 109.8(13) yes Fe4 . C280 . H2801 . 126.0 no C270 . C280 . H2801 . 125.4 no C240 . C280 . H2801 . 124.8 no Fe1 . C310 . C410 . 68.6(6) yes Fe1 . C310 . C710 . 69.6(6) yes C410 . C310 . C710 . 103.9(10) yes Fe1 . C310 . H3101 . 128.3 no C410 . C310 . H3101 . 128.1 no C710 . C310 . H3101 . 127.9 no C310 . C410 . Fe1 . 71.8(6) yes C310 . C410 . C510 . 111.1(10) yes Fe1 . C410 . C510 . 71.4(6) yes C310 . C410 . H4101 . 125.0 no Fe1 . C410 . H4101 . 125.0 no C510 . C410 . H4101 . 123.9 no C49 . C509 . C519 . 121.3(3) yes C49 . C509 . H5091 . 119.6 no C519 . C509 . H5091 . 119.0 no Fe1 . C510 . C410 . 69.0(6) yes Fe1 . C510 . C610 . 70.6(8) yes C410 . C510 . C610 . 107.0(12) yes Fe1 . C510 . H5101 . 124.8 no C410 . C510 . H5101 . 126.3 no C610 . C510 . H5101 . 126.7 no C55 . C519 . C46 . 121.8(3) yes C55 . C519 . C509 . 119.8(3) yes C46 . C519 . C509 . 118.4(3) yes Fe1 . C610 . C510 . 70.1(8) yes Fe1 . C610 . C710 . 69.8(7) yes C510 . C610 . C710 . 106.8(13) yes Fe1 . C610 . H6101 . 126.5 no C510 . C610 . H6101 . 126.5 no C710 . C610 . H6101 . 126.7 no Fe1 . C710 . C310 . 70.9(6) yes Fe1 . C710 . C610 . 70.9(8) yes C310 . C710 . C610 . 111.3(12) yes Fe1 . C710 . H7101 . 124.4 no C310 . C710 . H7101 . 124.2 no C610 . C710 . H7101 . 124.5 no C801 . C800 . H8001 . 108.7 no C801 . C800 . H8002 . 108.7 no H8001 . C800 . H8002 . 110.5 no C801 . C800 . H8003 . 108.6 no H8001 . C800 . H8003 . 109.9 no H8002 . C800 . H8003 . 110.4 no C800 . C801 . C802 . 113.2(9) yes C800 . C801 . H8011 . 108.5 no C802 . C801 . H8011 . 109.1 no C800 . C801 . H8012 . 109.2 no C802 . C801 . H8012 . 108.1 no H8011 . C801 . H8012 . 108.8 no C801 . C802 . C803 . 118.9(8) yes C801 . C802 . H8021 . 107.1 no C803 . C802 . H8021 . 107.2 no C801 . C802 . H8022 . 107.7 no C803 . C802 . H8022 . 106.4 no H8021 . C802 . H8022 . 109.4 no C802 . C803 . C804 . 117.3(8) yes C802 . C803 . H8031 . 107.5 no C804 . C803 . H8031 . 107.3 no C802 . C803 . H8032 . 107.3 no C804 . C803 . H8032 . 107.6 no H8031 . C803 . H8032 . 109.7 no C803 . C804 . H8041 . 110.0 no C803 . C804 . H8042 . 109.5 no H8041 . C804 . H8042 . 109.5 no C803 . C804 . H8043 . 109.0 no H8041 . C804 . H8043 . 108.8 no H8042 . C804 . H8043 . 110.0 no C806 . C805 . H8051 . 106.2 no C806 . C805 . H8052 . 106.5 no H8051 . C805 . H8052 . 110.2 no C806 . C805 . H8053 . 113.2 no H8051 . C805 . H8053 . 110.1 no H8052 . C805 . H8053 . 110.6 no C805 . C806 . C807 . 117.9(10) yes C805 . C806 . H8061 . 109.0 no C807 . C806 . H8061 . 109.3 no C805 . C806 . H8062 . 104.7 no C807 . C806 . H8062 . 106.3 no H8061 . C806 . H8062 . 109.3 no C806 . C807 . C808 . 114.0(9) yes C806 . C807 . H8071 . 111.4 no C808 . C807 . H8071 . 109.2 no C806 . C807 . H8072 . 105.9 no C808 . C807 . H8072 . 107.7 no H8071 . C807 . H8072 . 108.4 no C807 . C808 . C809 . 117.9(10) yes C807 . C808 . H8081 . 106.8 no C809 . C808 . H8081 . 107.1 no C807 . C808 . H8082 . 109.0 no C809 . C808 . H8082 . 106.6 no H8081 . C808 . H8082 . 109.2 no C808 . C809 . H8091 . 106.6 no C808 . C809 . H8092 . 108.7 no H8091 . C809 . H8092 . 109.7 no C808 . C809 . H8093 . 112.4 no H8091 . C809 . H8093 . 109.7 no H8092 . C809 . H8093 . 109.7 no C811 . C810 . H8101 . 109.2 no C811 . C810 . H8102 . 110.5 no H8101 . C810 . H8102 . 108.9 no C811 . C810 . H8103 . 110.0 no H8101 . C810 . H8103 . 109.1 no H8102 . C810 . H8103 . 109.1 no C810 . C811 . C812 . 110.5(6) yes C810 . C811 . H8111 . 108.7 no C812 . C811 . H8111 . 108.1 no C810 . C811 . H8112 . 110.0 no C812 . C811 . H8112 . 109.8 no H8111 . C811 . H8112 . 109.7 no C811 . C812 . C813 . 113.7(6) yes C811 . C812 . H8121 . 109.0 no C813 . C812 . H8121 . 107.7 no C811 . C812 . H8122 . 108.0 no C813 . C812 . H8122 . 108.4 no H8121 . C812 . H8122 . 110.0 no C812 . C813 . C814 . 111.7(7) yes C812 . C813 . H8131 . 109.2 no C814 . C813 . H8131 . 109.5 no C812 . C813 . H8132 . 109.1 no C814 . C813 . H8132 . 108.4 no H8131 . C813 . H8132 . 108.9 no C813 . C814 . H8141 . 108.7 no C813 . C814 . H8142 . 110.4 no H8141 . C814 . H8142 . 109.4 no C813 . C814 . H8143 . 109.8 no H8141 . C814 . H8143 . 109.3 no H8142 . C814 . H8143 . 109.3 no