# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Brechin, Euan' _publ_contact_author_name 'Brechin, Euan' _publ_contact_author_email ebrechin@staffmail.ed.ac.uk _publ_section_title ; Linking [FeIII3] triangles with "double-headed" phenolic oximes ; _publ_requested_coeditor_name A.Prescimone@ed.ac.uk # Attachment '- Fe7.cif' data_pt9047 _database_code_depnum_ccdc_archive 'CCDC 814873' #TrackingRef '- Fe7.cif' _audit_creation_date 11-01-14 _audit_creation_method CRYSTALS_ver_14.05 _oxford_structure_analysis_title 'pt9047 in P2(1)/n' _chemical_name_systematic ? _chemical_melting_point ? _chemical_compound_source 'Kevin Mason' _exptl_crystal_recrystallization_method ; Slow evaporation of a MeOH/Pyridine solution ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 0.456 -0.019 0.000 1909 571 ' ' 2 0.858 0.027 0.194 5 1 ' ' 3 0.256 0.291 0.500 1909 567 ' ' 4 0.642 0.527 0.306 6 1 ' ' 5 0.358 0.473 0.694 5 1 ' ' 6 0.142 0.973 0.806 5 1 ' ' _platon_squeeze_details ; This equates to 1142 e-/cell thus 285 e-/cluster. It could be interpreted as 13 MeOH + 1 water (244 e-) plus 1 BF4 (41 e-) The presence of the extra BF4 anion is needed for charge balancing and it has been proved by ion exchange chromatographic measurements. ; _publ_section_exptl_refinement ; The H atoms were all positioned geometrically. U~iso~(H) (in the range 1.2 times U~eq~ of the parent atom), the positions were refined with riding constraints. The complete formulation of the complex is the following: [Fe(III)7 O2 (OH)6 (oxyme)3 (Py)6][BF4]5 . 14(MeOH) . 6(H2O) All the non-H atoms in the main complex were refined anisotropically. All the solvent and BF4 molecules were refined isotropically. BF4 molecules were also restrained to be tetrahedral. The SQUEEZE procedure has been used to treat the solvent region (see above) as only 4(BF4) + 1MeOH + 5water molecules could be found in the difference map and therefore added to the refinment. The electron count "per cluster" suggests the presence of 1 BF4 + 13 MeOH + 1 water molecule in addition to those already present in the refined model. In particular the presence of a fifth BF4 anion has been experimentally proved by ion-exchange chromatography measurements that clearly show a anion/cluster ratio of 5/1. see the end of the file for the full list of applied restraints. #-------------------------------------------------------------- CHECKCIF OUTPUT: #-------------------------------------------------------------- 602_ALERT_2_B VERY LARGE Solvent Accessible VOID(S) in Structure ! 602_ALERT_2_B VERY LARGE Solvent Accessible VOID(S) in Structure ! 042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Squeeze procedure applied... see above comments for details. 232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe31 -- O32 .. 10.53 su 232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- O2 .. 5.87 su 232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- O32 .. 5.84 su 232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- O35 .. 7.77 su 232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 -- O158 .. 9.82 su 232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe3 -- O2 .. 9.38 su 232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe6 -- O158 .. 7.94 su 232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe34 -- O35 .. 7.51 su 232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe77 -- O78 .. 5.65 su These alerts are not unexpected considering the great differences in atomic weight and coordination between the Fe centres and the connected O atoms. 731_ALERT_1_G Bond Calc 1.334(15), Rep 1.333(6) ...... 2.50 su-Rat B182 -F183 1.555 1.555 731_ALERT_1_G Bond Calc 1.336(15), Rep 1.335(6) ...... 2.50 su-Rat B182 -F184 1.555 1.555 The use of restraints can cause differences in how the e.s.d.s are calculated by platon and Crystals. 341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 17 082_ALERT_2_G High R1 Value .................................. 0.12 202_ALERT_3_G Isotropic non-H Atoms in Anion/Solvent ......... 24 The crystal was quite weakly diffracting especially at high angles. The complexity of the structure (large unit cell + very flexible ligands + many solvent molecules) contributed to lower the data quality. 420_ALERT_2_C D-H Without Acceptor O2 - H20 ... ? 420_ALERT_2_C D-H Without Acceptor O158 - H1580 ... ? 420_ALERT_2_C D-H Without Acceptor O195 - H1950 ... ? 420_ALERT_2_C D-H Without Acceptor O194 - H1940 ... ? 420_ALERT_2_C D-H Without Acceptor O194 - H1941 ... ? 420_ALERT_2_C D-H Without Acceptor O196 - H1960 ... ? 420_ALERT_2_C D-H Without Acceptor O9 - H90 ... ? 420_ALERT_2_C D-H Without Acceptor O196 - H1961 ... ? 420_ALERT_2_C D-H Without Acceptor O193 - H1931 ... ? As specified above, the H-atoms were geometrically positioned. 413_ALERT_2_B Short Inter XH3 .. XHn H1341 .. H1971 .. 1.76 Ang. 415_ALERT_2_B Short Inter D-H..H-X H1950 .. H891 .. 1.86 Ang. 417_ALERT_2_B Short Inter D-H..H-D H1910 .. H350 .. 1.55 Ang. 417_ALERT_2_B Short Inter D-H..H-D H1920 .. H780 .. 1.67 Ang. 417_ALERT_2_B Short Inter D-H..H-D H1921 .. H780 .. 1.63 Ang. 417_ALERT_2_B Short Inter D-H..H-D H1930 .. H320 .. 1.52 Ang. 413_ALERT_2_C Short Inter XH3 .. XHn H1972 .. H621 .. 2.06 Ang. 415_ALERT_2_C Short Inter D-H..H-X H1102 .. H1931 .. 1.97 Ang. 413_ALERT_2_G Short Inter XH3 .. XHn H1021 .. H1973 .. 2.12 Ang. 413_ALERT_2_G Short Inter XH3 .. XHn H1661 .. H1973 .. 2.11 Ang. 417_ALERT_2_G Short Inter D-H..H-D H20 .. H1920 .. 2.13 Ang. All the H-atoms were geometrically placed, in particular most of these alerts are caused by H-atoms sitting on solvent molecules. 910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 11 911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 55 912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 240 INTENSITY STATISTICS FOR DATASET # 1 pt9047.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.19 1821 1843 98.8 4.14 48.4 22.93 0.0415 0.0327 2.19 - 1.73 1861 1862 99.9 4.44 21.6 17.97 0.0549 0.0398 1.73 - 1.51 1860 1860 100.0 4.28 16.0 14.48 0.0703 0.0489 1.51 - 1.37 1873 1873 100.0 3.91 11.3 11.33 0.0858 0.0646 1.37 - 1.27 1886 1887 99.9 3.62 7.0 8.41 0.1138 0.0952 1.27 - 1.19 2009 2010 100.0 3.42 5.4 6.55 0.1389 0.1299 1.19 - 1.13 1886 1886 100.0 3.23 3.8 4.75 0.1822 0.1867 1.13 - 1.08 1936 1936 100.0 3.10 3.6 4.14 0.2020 0.2114 1.08 - 1.04 1814 1814 100.0 2.95 3.1 3.54 0.2166 0.2630 1.04 - 1.00 2118 2119 100.0 2.86 2.7 3.13 0.2407 0.3002 1.00 - 0.97 1853 1853 100.0 2.74 2.1 2.41 0.2972 0.4044 0.97 - 0.94 2063 2065 99.9 2.67 2.0 2.20 0.3247 0.4305 0.94 - 0.91 2357 2359 99.9 2.57 1.8 1.90 0.3598 0.4986 0.91 - 0.88 2704 2714 99.6 2.46 1.7 1.73 0.3858 0.5453 0.88 - 0.86 1974 1992 99.1 2.38 1.5 1.57 0.4464 0.6056 0.86 - 0.84 2209 2240 98.6 2.29 1.3 1.38 0.5049 0.7111 0.84 - 0.82 2354 2399 98.1 2.22 1.2 1.28 0.5678 0.7571 0.82 - 0.80 1644 1845 89.1 1.89 1.2 1.17 0.5882 0.8433 #----------------------------------------------------------------------------- 0.89 - 0.80 10050 10350 97.1 2.25 1.4 1.42 0.4917 0.6866 Inf - 0.80 36222 36557 99.1 3.02 7.1 5.84 0.1015 0.1239 Merged [A], lowest resolution = 11.28 Angstroms, 2120 outliers downweighted 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C59 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C111 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C122 242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C71 242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C106 242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C145 These are "central" carbon atoms in ter-butyl groups. It is expected they have a lower thermal parameter than their neighbors 213_ALERT_2_G Atom C60 has ADP max/min Ratio ..... 3.20 prolat 213_ALERT_2_G Atom C61 has ADP max/min Ratio ..... 3.40 prolat 213_ALERT_2_G Atom C125 has ADP max/min Ratio ..... 3.80 prolat 213_ALERT_2_G Atom C146 has ADP max/min Ratio ..... 3.30 prolat These atoms belong to terminal methyl groups therefore it is not unexpected they display high thermal motion. 220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.08 Ratio 222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uso(min) ... 8.29 Ratio 241_ALERT_2_G Check High Ueq as Compared to Neighbors for C45 241_ALERT_2_G Check High Ueq as Compared to Neighbors for C58 242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C44 720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 96 764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.02 Ratio 061_ALERT_4_G Tmax/Tmin Range Test RR' too Large ............. 0.82 913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 5 No action taken. ; #end of refcif _cell_length_a 16.9480(11) _cell_length_b 32.864(2) _cell_length_c 31.135(2) _cell_angle_alpha 90 _cell_angle_beta 94.336(4) _cell_angle_gamma 90 _cell_volume 17291.7(20) _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 C 0.0033 0.0016 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' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 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 0.0106 0.0060 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' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe 0.3463 0.8444 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' _cell_formula_units_Z 4 # Given Formula = C140 H242 B5 F20 Fe7 N18 O40 # Dc = 1.40 Fooo = 6508.00 Mu = 6.69 M = 3642.50 # Found Formula = C127 H185 B4 F16 Fe7 N18 O26 # Dc = 1.20 FOOO = 6508.00 Mu = 6.49 M = 3118.13 _chemical_formula_sum 'C140 H242 B5 F20 Fe7 N18 O40' _chemical_formula_moiety '[Fe7O2(OH)6(oxyme)3(Py)6][BF4]5.14(MeOH).6(H2O)' _chemical_formula_weight 3642.50 _cell_measurement_reflns_used 8055 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _cell_measurement_temperature 150 _exptl_crystal_description rod _exptl_crystal_colour 'dark red' _exptl_crystal_size_min 0.060 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_max 0.150 _exptl_crystal_density_diffrn 1.40 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 7650 _exptl_absorpt_coefficient_mu 0.669 # Sheldrick geometric approximatio 0.95 0.96 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_absorpt_correction_T_min 0.74 _exptl_absorpt_correction_T_max 0.96 _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _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 110344 _reflns_number_total 36222 _diffrn_reflns_av_R_equivalents 0.106 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 36222 # Theoretical number of reflections is about 71714 _diffrn_reflns_theta_min 1.805 _diffrn_reflns_theta_max 26.503 _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.973 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 39 _reflns_limit_h_min -21 _reflns_limit_h_max 21 _reflns_limit_k_min 0 _reflns_limit_k_max 41 _reflns_limit_l_min 0 _reflns_limit_l_max 39 _oxford_diffrn_Wilson_B_factor 2.10 _oxford_diffrn_Wilson_scale 212.01 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.07 _refine_diff_density_max 1.82 # 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>2.0\s(I) _refine_ls_number_reflns 17942 _refine_ls_number_restraints 1380 _refine_ls_number_parameters 1657 _oxford_refine_ls_R_factor_ref 0.1166 _refine_ls_wR_factor_ref 0.1115 _refine_ls_goodness_of_fit_ref 1.0984 _refine_ls_shift/su_max 0.0023410 _refine_ls_shift/su_mean 0.0669959 # The values computed from all data _oxford_reflns_number_all 35431 _refine_ls_R_factor_all 0.1772 _refine_ls_wR_factor_all 0.1532 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 17942 _refine_ls_R_factor_gt 0.1166 _refine_ls_wR_factor_gt 0.1115 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _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: 1.39 1.78 1.31 0.529 0.281 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Bruker Analytical X-ray Systems, Inc., 2006. Apex2, Version 2 User Manual, M86-E01078, Madison, WI. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Sheldrick, G. M. (2008). Acta Cryst A64, 112-122. Siemens Industrial Automation, Inc (1996). SADABS: Area-Detector Absorption Correction;: Madison, WI. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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 _oxford_atom_site_special_shape _atom_site_attached_hydrogens Fe1 Fe 0.35717(7) 0.27046(3) 0.66795(3) 0.0352 1.0000 Uani . . . . . . . Fe3 Fe 0.19971(8) 0.21543(3) 0.71672(4) 0.0405 1.0000 Uani . . . . . . . Fe6 Fe 0.14761(7) 0.26922(3) 0.63084(4) 0.0397 1.0000 Uani . . . . . . . Fe8 Fe 0.24767(8) 0.18447(3) 0.62234(4) 0.0399 1.0000 Uani . . . . . . . Fe31 Fe 0.50908(8) 0.33036(4) 0.61906(4) 0.0433 1.0000 Uani . . . . . . . Fe34 Fe 0.57228(7) 0.26646(3) 0.69516(3) 0.0370 1.0000 Uani . . . . . . . Fe77 Fe 0.48147(8) 0.35026(3) 0.72060(4) 0.0403 1.0000 Uani . . . . . . . O2 O 0.3054(3) 0.24285(13) 0.71296(14) 0.0245 1.0000 Uani . . . . . . . O4 O 0.1488(4) 0.26703(17) 0.72787(18) 0.0485 1.0000 Uani . U . . . . . O7 O 0.1801(3) 0.21781(15) 0.65608(17) 0.0392 1.0000 Uani . . . . . . . O9 O 0.3361(3) 0.22497(13) 0.62997(15) 0.0296 1.0000 Uani . . . . . . . O10 O 0.3076(4) 0.15211(17) 0.58360(18) 0.0488 1.0000 Uani . U . . . . . O30 O 0.4692(4) 0.34527(19) 0.56142(19) 0.0570 1.0000 Uani . U . . . . . O32 O 0.4040(3) 0.30098(13) 0.62418(14) 0.0250 1.0000 Uani . . . . . . . O33 O 0.5374(3) 0.32036(15) 0.67924(16) 0.0399 1.0000 Uani . . . . . . . O35 O 0.4569(3) 0.24651(13) 0.68547(14) 0.0238 1.0000 Uani . . . . . . . O36 O 0.5997(4) 0.20996(15) 0.70434(17) 0.0421 1.0000 Uani . U . . . . . O51 O 0.2202(4) 0.20777(18) 0.77817(17) 0.0500 1.0000 Uani . U . . . . . O55 O 0.2907(4) 0.15211(16) 0.67079(18) 0.0479 1.0000 Uani . U . . . . . O70 O 0.5627(4) 0.28276(18) 0.59913(17) 0.0485 1.0000 Uani . U . . . . . O75 O 0.5692(3) 0.27606(16) 0.75617(16) 0.0410 1.0000 Uani . U . . . . . O78 O 0.3826(3) 0.31480(13) 0.70658(14) 0.0256 1.0000 Uani . . . . . . . O79 O 0.4219(4) 0.37313(15) 0.76489(18) 0.0437 1.0000 Uani . U . . . . . O100 O 0.1097(4) 0.32180(17) 0.6096(2) 0.0501 1.0000 Uani . U . . . . . O115 O 0.4483(4) 0.39379(16) 0.68061(19) 0.0482 1.0000 Uani . U . . . . . O151 O 0.1767(4) 0.25600(17) 0.57271(19) 0.0515 1.0000 Uani . U . . . . . O158 O 0.2557(3) 0.29319(12) 0.64833(15) 0.0247 1.0000 Uani . . . . . . . O191 O 0.4551(4) 0.15892(16) 0.6746(2) 0.0551 1.0000 Uani . . . . . . . O192 O 0.2689(4) 0.31756(18) 0.7701(2) 0.0541 1.0000 Uani . . . . . . . O193 O 0.2955(4) 0.3138(2) 0.5515(2) 0.0681 1.0000 Uani . . . . . . . O194 O 0.4249(12) 0.5176(6) 0.7656(6) 0.236(8) 1.0000 Uiso . . . . . . . O195 O 0.0187(13) 0.3425(6) 0.8008(7) 0.237(8) 1.0000 Uiso D . . . . . . O196 O 0.5125(15) 0.4770(7) 0.8639(8) 0.276(11) 1.0000 Uiso . . . . . . . N5 N 0.1202(4) 0.2895(2) 0.6928(2) 0.0425 1.0000 Uani . U . . . . . N18 N 0.4400(5) 0.1056(2) 0.5734(3) 0.0617 1.0000 Uani . U . . . . . N26 N 0.4003(7) 0.3104(3) 0.4799(3) 0.0911 1.0000 Uani . U . . . . . N40 N 0.5535(5) 0.1265(2) 0.7437(3) 0.0586 1.0000 Uani . U . . . . . N47 N 0.2381(5) 0.2527(3) 0.8507(2) 0.0604 1.0000 Uani . U . . . . . N54 N 0.2628(4) 0.16066(19) 0.7106(2) 0.0423 1.0000 Uani . U . . . . . N69 N 0.5883(4) 0.2548(2) 0.6295(2) 0.0453 1.0000 Uani . U . . . . . N76 N 0.5247(4) 0.30800(19) 0.7688(2) 0.0403 1.0000 Uani . U . . . . . N88 N 0.2511(5) 0.4023(2) 0.7856(3) 0.0608 1.0000 Uani . U . . . . . N96 N 0.1375(6) 0.3725(3) 0.5442(3) 0.0691 1.0000 Uani . U . . . . . N116 N 0.4548(4) 0.3858(2) 0.6377(2) 0.0478 1.0000 Uani . U . . . . . N126 N 0.5829(5) 0.3874(2) 0.7451(2) 0.0488 1.0000 Uani . U . . . . . N132 N 0.7002(4) 0.2804(2) 0.7000(2) 0.0457 1.0000 Uani . U . . . . . N138 N 0.6129(5) 0.3673(2) 0.6086(3) 0.0608 1.0000 Uani . U . . . . . N150 N 0.2034(4) 0.21763(19) 0.5669(2) 0.0374 1.0000 Uani . U . . . . . N152 N 0.1554(5) 0.1386(2) 0.6091(2) 0.0465 1.0000 Uani . U . . . . . N159 N 0.0258(5) 0.2486(2) 0.6130(2) 0.0518 1.0000 Uani . U . . . . . N165 N 0.0904(5) 0.1820(2) 0.7258(2) 0.0536 1.0000 Uani . U . . . . . C11 C 0.2857(5) 0.1431(3) 0.5433(3) 0.0439 1.0000 Uani . U . . . . . C12 C 0.2386(5) 0.1676(3) 0.5152(3) 0.0500 1.0000 Uani . U . . . . . C13 C 0.2239(6) 0.1549(3) 0.4715(3) 0.0641 1.0000 Uani . U . . . . . C14 C 0.2577(6) 0.1206(4) 0.4559(3) 0.0736 1.0000 Uani . U . . . . . C15 C 0.3017(7) 0.0966(3) 0.4838(3) 0.0732 1.0000 Uani . U . . . . . C16 C 0.3187(6) 0.1063(3) 0.5265(3) 0.0541 1.0000 Uani . U . . . . . C17 C 0.3710(6) 0.0809(3) 0.5561(3) 0.0570 1.0000 Uani . U . . . . . C19 C 0.4851(8) 0.0850(4) 0.6095(4) 0.0790 1.0000 Uani . U . . . . . C20 C 0.4923(7) 0.1161(4) 0.5387(4) 0.0703 1.0000 Uani . U . . . . . C21 C 0.5343(8) 0.1574(4) 0.5457(5) 0.0889 1.0000 Uani . U . . . . . C22 C 0.4780(8) 0.1919(4) 0.5398(4) 0.0806 1.0000 Uani . U . . . . . C23 C 0.4404(8) 0.1973(4) 0.4942(4) 0.0866 1.0000 Uani . U . . . . . C24 C 0.3927(8) 0.2351(4) 0.4849(5) 0.0944 1.0000 Uani . U . . . . . C25 C 0.4448(9) 0.2714(4) 0.4795(5) 0.0994 1.0000 Uani . U . . . . . C27 C 0.4593(8) 0.3439(4) 0.4752(3) 0.0818 1.0000 Uani . U . . . . . C28 C 0.4351(7) 0.3809(4) 0.4973(3) 0.0749 1.0000 Uani . U . . . . . C29 C 0.4449(6) 0.3805(3) 0.5429(3) 0.0595 1.0000 Uani . U . . . . . C37 C 0.6418(5) 0.1846(2) 0.6824(3) 0.0387 1.0000 Uani . U . . . . . C38 C 0.6665(6) 0.1477(3) 0.7028(3) 0.0484 1.0000 Uani . U . . . . . C39 C 0.6387(6) 0.1402(3) 0.7466(3) 0.0518 1.0000 Uani . U . . . . . C41 C 0.5140(7) 0.1345(3) 0.7847(3) 0.0676 1.0000 Uani . U . . . . . C42 C 0.4836(7) 0.1768(3) 0.7854(3) 0.0702 1.0000 Uani . U . . . . . C43 C 0.4507(7) 0.1855(4) 0.8297(3) 0.0721 1.0000 Uani D U . . . . . C44 C 0.4072(7) 0.2244(3) 0.8290(3) 0.0629 1.0000 Uani D U . . . . . C45 C 0.3764(8) 0.2348(4) 0.8743(3) 0.0856 1.0000 Uani . U . . . . . C46 C 0.3121(7) 0.2651(4) 0.8736(3) 0.0739 1.0000 Uani . U . . . . . C48 C 0.1991(8) 0.2139(3) 0.8646(3) 0.0747 1.0000 Uani . U . . . . . C49 C 0.2287(8) 0.1774(3) 0.8457(3) 0.0701 1.0000 Uani . U . . . . . C50 C 0.2368(6) 0.1747(3) 0.8017(3) 0.0535 1.0000 Uani . U . . . . . C52 C 0.2649(8) 0.1385(3) 0.7841(3) 0.0720 1.0000 Uani . U . . . . . C53 C 0.2828(7) 0.1336(3) 0.7394(3) 0.0567 1.0000 Uani . U . . . . . C56 C 0.2795(11) 0.1045(4) 0.8114(4) 0.1074 1.0000 Uani . U . . . . . C57 C 0.2717(12) 0.1065(4) 0.8536(4) 0.1192 1.0000 Uani . U . . . . . C58 C 0.2452(11) 0.1434(4) 0.8722(4) 0.1116 1.0000 Uani . U . . . . . C59 C 0.2761(9) 0.0672(4) 0.8820(4) 0.0996 1.0000 Uani D U . . . . . C60 C 0.3517(9) 0.0458(7) 0.8702(7) 0.1853 1.0000 Uani . U . . . . . C61 C 0.2867(15) 0.0756(6) 0.9278(5) 0.1984 1.0000 Uani D U . . . . . C62 C 0.1813(7) 0.2884(4) 0.8517(4) 0.0764 1.0000 Uani . U . . . . . C63 C 0.5469(7) 0.0822(3) 0.7313(3) 0.0642 1.0000 Uani . U . . . . . C64 C 0.7072(6) 0.1193(3) 0.6809(3) 0.0502 1.0000 Uani . U . . . . . C65 C 0.7269(6) 0.1254(3) 0.6385(3) 0.0598 1.0000 Uani . U . . . . . C66 C 0.7033(5) 0.1612(3) 0.6194(3) 0.0482 1.0000 Uani . U . . . . . C67 C 0.6607(5) 0.1911(3) 0.6406(3) 0.0420 1.0000 Uani . U . . . . . C68 C 0.6304(5) 0.2255(2) 0.6146(3) 0.0418 1.0000 Uani . U . . . . . C71 C 0.7727(8) 0.0926(3) 0.6168(4) 0.0750 1.0000 Uani . U . . . . . C72 C 0.7910(10) 0.1043(4) 0.5732(4) 0.1004 1.0000 Uani . U . . . . . C73 C 0.8497(9) 0.0837(5) 0.6439(5) 0.1156 1.0000 Uani . U . . . . . C74 C 0.7259(11) 0.0536(4) 0.6146(6) 0.1288 1.0000 Uani . U . . . . . C80 C 0.4271(6) 0.3699(3) 0.8070(3) 0.0484 1.0000 Uani . U . . . . . C81 C 0.4742(6) 0.3419(3) 0.8298(3) 0.0479 1.0000 Uani . U . . . . . C82 C 0.5231(5) 0.3116(2) 0.8098(3) 0.0429 1.0000 Uani . U . . . . . C83 C 0.4758(6) 0.3410(3) 0.8756(3) 0.0562 1.0000 Uani . U . . . . . C84 C 0.4297(7) 0.3666(3) 0.8976(3) 0.0632 1.0000 Uani . U . . . . . C85 C 0.3831(7) 0.3941(3) 0.8752(3) 0.0651 1.0000 Uani . U . . . . . C86 C 0.3783(6) 0.3963(3) 0.8299(3) 0.0528 1.0000 Uani . U . . . . . C87 C 0.3245(6) 0.4248(3) 0.8041(3) 0.0593 1.0000 Uani . U . . . . . C89 C 0.1946(7) 0.3981(4) 0.8191(4) 0.0772 1.0000 Uani . U . . . . . C90 C 0.2128(7) 0.4209(3) 0.7465(4) 0.0691 1.0000 Uani . U . . . . . C91 C 0.2502(7) 0.4064(3) 0.7065(3) 0.0626 1.0000 Uani . U . . . . . C92 C 0.2174(6) 0.4282(3) 0.6662(3) 0.0651 1.0000 Uani . U . . . . . C93 C 0.2334(7) 0.4073(3) 0.6249(3) 0.0651 1.0000 Uani . U . . . . . C94 C 0.1993(9) 0.4309(3) 0.5836(4) 0.0795 1.0000 Uani . U . . . . . C95 C 0.1940(8) 0.4070(4) 0.5435(4) 0.0770 1.0000 Uani . U . . . . . C97 C 0.0523(7) 0.3808(3) 0.5537(4) 0.0694 1.0000 Uani . U . . . . . C98 C 0.0384(7) 0.3827(3) 0.6003(4) 0.0637 1.0000 Uani . U . . . . . C99 C 0.0665(5) 0.3512(3) 0.6272(3) 0.0502 1.0000 Uani . U . . . . . C101 C 0.0536(6) 0.3520(3) 0.6704(3) 0.0528 1.0000 Uani . U . . . . . C102 C 0.0841(6) 0.3224(3) 0.7013(3) 0.0521 1.0000 Uani . U . . . . . C103 C 0.0106(6) 0.3860(3) 0.6864(4) 0.0585 1.0000 Uani . U . . . . . C104 C -0.0167(6) 0.4172(3) 0.6611(4) 0.0670 1.0000 Uani . U . . . . . C105 C -0.0021(7) 0.4157(3) 0.6169(4) 0.0687 1.0000 Uani . U . . . . . C106 C -0.0574(8) 0.4543(3) 0.6821(5) 0.0892 1.0000 Uani . U . . . . . C107 C -0.0872(10) 0.4838(4) 0.6468(5) 0.1142 1.0000 Uani . U . . . . . C108 C -0.1222(9) 0.4388(4) 0.7061(5) 0.1020 1.0000 Uani . U . . . . . C109 C 0.0074(10) 0.4767(5) 0.7091(7) 0.1417 1.0000 Uani . U . . . . . C110 C 0.1403(8) 0.3495(4) 0.5010(4) 0.0873 1.0000 Uani . U . . . . . C111 C 0.4337(10) 0.3656(4) 0.9478(4) 0.0921 1.0000 Uani . U . . . . . C112 C 0.4828(13) 0.3318(6) 0.9665(4) 0.1501 1.0000 Uani . U . . . . . C113 C 0.3459(12) 0.3624(6) 0.9623(5) 0.1370 1.0000 Uani . U . . . . . C114 C 0.4633(15) 0.4057(5) 0.9639(5) 0.1626 1.0000 Uani . U . . . . . C117 C 0.4327(6) 0.4165(3) 0.6132(3) 0.0552 1.0000 Uani . U . . . . . C118 C 0.4270(6) 0.4148(3) 0.5664(3) 0.0616 1.0000 Uani . U . . . . . C119 C 0.4008(7) 0.4492(3) 0.5432(4) 0.0710 1.0000 Uani . U . . . . . C120 C 0.3891(7) 0.4517(4) 0.4987(4) 0.0791 1.0000 Uani . U . . . . . C121 C 0.4084(7) 0.4159(4) 0.4769(4) 0.0791 1.0000 Uani . U . . . . . C122 C 0.3582(9) 0.4883(4) 0.4740(5) 0.1030 1.0000 Uani . U . . . . . C123 C 0.3816(11) 0.5292(4) 0.5008(6) 0.1270 1.0000 Uani . U . . . . . C124 C 0.4019(12) 0.4935(5) 0.4347(5) 0.1355 1.0000 Uani . U . . . . . C125 C 0.2726(10) 0.4862(6) 0.4680(8) 0.1917 1.0000 Uani . U . . . . . C127 C 0.6562(6) 0.3726(3) 0.7501(3) 0.0565 1.0000 Uani . U . . . . . C128 C 0.7202(7) 0.3957(3) 0.7635(3) 0.0686 1.0000 Uani . U . . . . . C129 C 0.7115(7) 0.4342(4) 0.7723(3) 0.0700 1.0000 Uani . U . . . . . C130 C 0.6375(8) 0.4512(3) 0.7671(4) 0.0752 1.0000 Uani . U . . . . . C131 C 0.5720(7) 0.4256(3) 0.7534(3) 0.0625 1.0000 Uani . U . . . . . C133 C 0.7465(6) 0.2676(3) 0.7338(3) 0.0599 1.0000 Uani . U . . . . . C134 C 0.8235(6) 0.2772(3) 0.7403(3) 0.0663 1.0000 Uani . U . . . . . C135 C 0.8581(7) 0.3016(4) 0.7126(4) 0.0706 1.0000 Uani . U . . . . . C136 C 0.8130(6) 0.3148(3) 0.6769(4) 0.0633 1.0000 Uani . U . . . . . C137 C 0.7355(6) 0.3029(3) 0.6719(3) 0.0561 1.0000 Uani . U . . . . . C139 C 0.6379(7) 0.3976(3) 0.6337(4) 0.0658 1.0000 Uani . U . . . . . C140 C 0.7070(8) 0.4182(4) 0.6261(4) 0.0840 1.0000 Uani . U . . . . . C141 C 0.7513(9) 0.4072(5) 0.5915(5) 0.1009 1.0000 Uani . U . . . . . C142 C 0.7247(8) 0.3737(5) 0.5656(4) 0.0897 1.0000 Uani . U . . . . . C143 C 0.6547(8) 0.3561(4) 0.5741(4) 0.0846 1.0000 Uani . U . . . . . C144 C 0.3344(9) 0.3149(5) 0.4483(4) 0.1017 1.0000 Uani . U . . . . . C145 C 0.2464(8) 0.1102(5) 0.4073(4) 0.1013 1.0000 Uani D U . . . . . C146 C 0.1761(10) 0.1280(8) 0.3865(4) 0.1672 1.0000 Uani D U . . . . . C147 C 0.3224(9) 0.1162(6) 0.3874(4) 0.1140 1.0000 Uani . U . . . . . C148 C 0.2302(12) 0.0624(6) 0.4024(5) 0.1510 1.0000 Uani . U . . . . . C149 C 0.2061(6) 0.2051(3) 0.5271(3) 0.0492 1.0000 Uani . U . . . . . C153 C 0.1729(7) 0.0998(3) 0.6184(3) 0.0639 1.0000 Uani . U . . . . . C154 C 0.1224(8) 0.0698(4) 0.6125(4) 0.0826 1.0000 Uani . U . . . . . C155 C 0.0472(8) 0.0784(4) 0.5962(4) 0.0812 1.0000 Uani . U . . . . . C156 C 0.0264(7) 0.1183(4) 0.5853(4) 0.0720 1.0000 Uani . U . . . . . C157 C 0.0843(6) 0.1476(3) 0.5930(3) 0.0544 1.0000 Uani . U . . . . . C160 C -0.0229(6) 0.2332(3) 0.6422(3) 0.0604 1.0000 Uani . U . . . . . C161 C -0.0993(7) 0.2229(4) 0.6294(4) 0.0784 1.0000 Uani . U . . . . . C162 C -0.1279(8) 0.2264(4) 0.5879(5) 0.0876 1.0000 Uani . U . . . . . C163 C -0.0795(7) 0.2417(4) 0.5591(4) 0.0806 1.0000 Uani . U . . . . . C164 C -0.0044(6) 0.2526(3) 0.5726(3) 0.0628 1.0000 Uani . U . . . . . C166 C 0.0383(7) 0.1975(3) 0.7500(3) 0.0638 1.0000 Uani . U . . . . . C167 C -0.0344(8) 0.1786(4) 0.7574(4) 0.0799 1.0000 Uani . U . . . . . C168 C -0.0465(9) 0.1402(4) 0.7407(4) 0.0915 1.0000 Uani . U . . . . . C169 C 0.0058(8) 0.1244(4) 0.7152(4) 0.0848 1.0000 Uani . U . . . . . C170 C 0.0767(7) 0.1445(3) 0.7086(3) 0.0658 1.0000 Uani . U . . . . . C197 C -0.0080(11) 0.2967(5) 0.7940(6) 0.127(6) 1.0000 Uiso D . . . . . . C198 C 0.2016(7) 0.0400(3) 0.8728(5) 0.0824 1.0000 Uani . U . . . . . B172 B 0.7415(16) 0.5416(8) 0.7177(8) 0.1297(18) 1.0000 Uiso . U . . . . . B177 B 0.0986(17) 0.2675(8) 0.4302(9) 0.1404(19) 1.0000 Uiso . U . . . . . B182 B 0.3377(7) 0.0232(3) 0.6937(4) 0.180(3) 1.0000 Uiso D U . . . . . B187 B 0.190(3) 0.2669(14) 0.9914(15) 0.202(3) 1.0000 Uiso . U . . . . . F171 F 0.7066(6) 0.5088(3) 0.6938(3) 0.1274(19) 1.0000 Uiso . U . . . . . F173 F 0.7955(6) 0.5588(3) 0.6957(3) 0.1301(19) 1.0000 Uiso . U . . . . . F174 F 0.7757(6) 0.5285(3) 0.7553(3) 0.1310(19) 1.0000 Uiso . U . . . . . F175 F 0.6803(6) 0.5679(3) 0.7259(3) 0.1334(19) 1.0000 Uiso . U . . . . . F176 F 0.0533(6) 0.2641(3) 0.4615(4) 0.140(2) 1.0000 Uiso . U . . . . . F178 F 0.1773(7) 0.2597(3) 0.4443(3) 0.140(2) 1.0000 Uiso . U . . . . . F179 F 0.0785(6) 0.2445(3) 0.3961(4) 0.141(2) 1.0000 Uiso . U . . . . . F180 F 0.1026(6) 0.3082(3) 0.4158(3) 0.144(2) 1.0000 Uiso . U . . . . . F181 F 0.2693(6) 0.0106(3) 0.6740(4) 0.182(3) 1.0000 Uiso D U . . . . . F183 F 0.3924(6) -0.0053(3) 0.6889(4) 0.180(3) 1.0000 Uiso D U . . . . . F184 F 0.3590(7) 0.0582(3) 0.6761(4) 0.180(3) 1.0000 Uiso D U . . . . . F185 F 0.3293(7) 0.0292(4) 0.7355(3) 0.181(3) 1.0000 Uiso D U . . . . . F186 F 0.2639(10) 0.2557(5) 0.9732(5) 0.200(3) 1.0000 Uiso . U . . . . . F188 F 0.2089(9) 0.2947(5) 1.0201(5) 0.201(3) 1.0000 Uiso . U . . . . . F189 F 0.1530(10) 0.2740(5) 0.9554(5) 0.203(3) 1.0000 Uiso . U . . . . . F190 F 0.1602(10) 0.2336(5) 1.0055(5) 0.204(3) 1.0000 Uiso . U . . . . . H131 H 0.1882 0.1715 0.4518 0.0771 1.0000 Uiso R . . . . . . H151 H 0.3226 0.0707 0.4730 0.0885 1.0000 Uiso R . . . . . . H171 H 0.3411 0.0713 0.5803 0.0686 1.0000 Uiso R . . . . . . H172 H 0.3901 0.0572 0.5402 0.0686 1.0000 Uiso R . . . . . . H191 H 0.5304 0.1022 0.6200 0.0949 1.0000 Uiso R . . . . . . H192 H 0.4503 0.0802 0.6331 0.0949 1.0000 Uiso R . . . . . . H193 H 0.5051 0.0586 0.5994 0.0949 1.0000 Uiso R . . . . . . H201 H 0.5330 0.0946 0.5375 0.0845 1.0000 Uiso R . . . . . . H202 H 0.4597 0.1170 0.5109 0.0845 1.0000 Uiso R . . . . . . H211 H 0.5598 0.1584 0.5754 0.1068 1.0000 Uiso R . . . . . . H212 H 0.5751 0.1602 0.5248 0.1068 1.0000 Uiso R . . . . . . H221 H 0.5069 0.2172 0.5482 0.0963 1.0000 Uiso R . . . . . . H222 H 0.4351 0.1876 0.5592 0.0963 1.0000 Uiso R . . . . . . H231 H 0.4836 0.1970 0.4745 0.1036 1.0000 Uiso R . . . . . . H232 H 0.4051 0.1737 0.4878 0.1036 1.0000 Uiso R . . . . . . H241 H 0.3594 0.2402 0.5091 0.1130 1.0000 Uiso R . . . . . . H242 H 0.3584 0.2310 0.4581 0.1130 1.0000 Uiso R . . . . . . H251 H 0.4869 0.2717 0.5033 0.1192 1.0000 Uiso R . . . . . . H252 H 0.4691 0.2690 0.4516 0.1192 1.0000 Uiso R . . . . . . H271 H 0.5118 0.3351 0.4879 0.0981 1.0000 Uiso R . . . . . . H272 H 0.4625 0.3500 0.4442 0.0981 1.0000 Uiso R . . . . . . H391 H 0.6437 0.1657 0.7635 0.0622 1.0000 Uiso R . . . . . . H392 H 0.6721 0.1188 0.7611 0.0622 1.0000 Uiso R . . . . . . H411 H 0.5529 0.1304 0.8096 0.0815 1.0000 Uiso R . . . . . . H412 H 0.4693 0.1154 0.7866 0.0815 1.0000 Uiso R . . . . . . H421 H 0.5271 0.1961 0.7807 0.0844 1.0000 Uiso R . . . . . . H422 H 0.4408 0.1803 0.7622 0.0844 1.0000 Uiso R . . . . . . H431 H 0.4954 0.1869 0.8520 0.0868 1.0000 Uiso R . . . . . . H432 H 0.4145 0.1632 0.8366 0.0868 1.0000 Uiso R . . . . . . H441 H 0.4429 0.2464 0.8208 0.0757 1.0000 Uiso R . . . . . . H442 H 0.3614 0.2225 0.8074 0.0757 1.0000 Uiso R . . . . . . H451 H 0.4216 0.2453 0.8931 0.1026 1.0000 Uiso R . . . . . . H452 H 0.3567 0.2093 0.8867 0.1026 1.0000 Uiso R . . . . . . H461 H 0.3015 0.2713 0.9038 0.0888 1.0000 Uiso R . . . . . . H462 H 0.3307 0.2901 0.8597 0.0888 1.0000 Uiso . . . . . . . H481 H 0.2078 0.2116 0.8963 0.0895 1.0000 Uiso R . . . . . . H482 H 0.1417 0.2158 0.8563 0.0895 1.0000 Uiso R . . . . . . H531 H 0.3110 0.1088 0.7308 0.0683 1.0000 Uiso R . . . . . . H561 H 0.2960 0.0785 0.7988 0.1291 1.0000 Uiso R . . . . . . H581 H 0.2382 0.1449 0.9035 0.1338 1.0000 Uiso R . . . . . . H601 H 0.3588 0.0203 0.8869 0.2216 1.0000 Uiso R . . . . . . H602 H 0.3977 0.0639 0.8769 0.2216 1.0000 Uiso R . . . . . . H603 H 0.3474 0.0394 0.8390 0.2216 1.0000 Uiso R . . . . . . H611 H 0.2889 0.0496 0.9439 0.2363 1.0000 Uiso R . . . . . . H612 H 0.3366 0.0908 0.9341 0.2363 1.0000 Uiso R . . . . . . H613 H 0.2417 0.0921 0.9365 0.2363 1.0000 Uiso R . . . . . . H621 H 0.1300 0.2810 0.8363 0.0918 1.0000 Uiso R . . . . . . H622 H 0.1729 0.2954 0.8819 0.0918 1.0000 Uiso R . . . . . . H623 H 0.2039 0.3122 0.8374 0.0918 1.0000 Uiso R . . . . . . H631 H 0.4907 0.0739 0.7296 0.0773 1.0000 Uiso R . . . . . . H632 H 0.5774 0.0656 0.7533 0.0773 1.0000 Uiso R . . . . . . H633 H 0.5685 0.0782 0.7030 0.0773 1.0000 Uiso R . . . . . . H641 H 0.7232 0.0935 0.6956 0.0603 1.0000 Uiso R . . . . . . H661 H 0.7165 0.1664 0.5894 0.0576 1.0000 Uiso R . . . . . . H681 H 0.6425 0.2267 0.5840 0.0503 1.0000 Uiso R . . . . . . H721 H 0.8208 0.0821 0.5603 0.1205 1.0000 Uiso R . . . . . . H722 H 0.8235 0.1294 0.5746 0.1205 1.0000 Uiso R . . . . . . H723 H 0.7412 0.1093 0.5553 0.1205 1.0000 Uiso R . . . . . . H731 H 0.8796 0.0623 0.6297 0.1390 1.0000 Uiso R . . . . . . H732 H 0.8375 0.0743 0.6728 0.1390 1.0000 Uiso R . . . . . . H733 H 0.8820 0.1088 0.6467 0.1390 1.0000 Uiso R . . . . . . H741 H 0.7561 0.0323 0.6004 0.1541 1.0000 Uiso R . . . . . . H742 H 0.7164 0.0447 0.6442 0.1541 1.0000 Uiso R . . . . . . H743 H 0.6746 0.0581 0.5980 0.1541 1.0000 Uiso R . . . . . . H821 H 0.5563 0.2932 0.8287 0.0515 1.0000 Uiso R . . . . . . H831 H 0.5111 0.3214 0.8918 0.0676 1.0000 Uiso R . . . . . . H851 H 0.3513 0.4133 0.8913 0.0784 1.0000 Uiso R . . . . . . H871 H 0.3083 0.4471 0.8229 0.0713 1.0000 Uiso R . . . . . . H872 H 0.3528 0.4363 0.7803 0.0713 1.0000 Uiso R . . . . . . H891 H 0.1469 0.3835 0.8071 0.0929 1.0000 Uiso R . . . . . . H892 H 0.1794 0.4255 0.8290 0.0929 1.0000 Uiso R . . . . . . H893 H 0.2196 0.3826 0.8438 0.0929 1.0000 Uiso R . . . . . . H901 H 0.2181 0.4508 0.7486 0.0829 1.0000 Uiso R . . . . . . H902 H 0.1560 0.4135 0.7441 0.0829 1.0000 Uiso R . . . . . . H911 H 0.3080 0.4113 0.7103 0.0753 1.0000 Uiso R . . . . . . H912 H 0.2401 0.3769 0.7029 0.0753 1.0000 Uiso R . . . . . . H921 H 0.1879 0.4541 0.6670 0.0784 1.0000 Uiso R . . . . . . H931 H 0.2624 0.3812 0.6238 0.0784 1.0000 Uiso R . . . . . . H941 H 0.2340 0.4546 0.5794 0.0959 1.0000 Uiso R . . . . . . H942 H 0.1455 0.4405 0.5887 0.0959 1.0000 Uiso R . . . . . . H951 H 0.1766 0.4252 0.5193 0.0923 1.0000 Uiso R . . . . . . H952 H 0.2471 0.3959 0.5390 0.0923 1.0000 Uiso R . . . . . . H971 H 0.0362 0.4072 0.5404 0.0834 1.0000 Uiso R . . . . . . H972 H 0.0189 0.3588 0.5404 0.0834 1.0000 Uiso R . . . . . . H1021 H 0.0765 0.3279 0.7320 0.0625 1.0000 Uiso R . . . . . . H1031 H 0.0008 0.3865 0.7173 0.0701 1.0000 Uiso R . . . . . . H1051 H -0.0206 0.4382 0.5975 0.0825 1.0000 Uiso R . . . . . . H1071 H -0.1130 0.5073 0.6598 0.1371 1.0000 Uiso R . . . . . . H1072 H -0.0420 0.4934 0.6311 0.1371 1.0000 Uiso R . . . . . . H1073 H -0.1259 0.4697 0.6265 0.1371 1.0000 Uiso R . . . . . . H1081 H -0.1488 0.4618 0.7196 0.1223 1.0000 Uiso R . . . . . . H1082 H -0.1007 0.4198 0.7287 0.1223 1.0000 Uiso R . . . . . . H1083 H -0.1608 0.4243 0.6861 0.1223 1.0000 Uiso R . . . . . . H1091 H -0.0156 0.5005 0.7231 0.1696 1.0000 Uiso R . . . . . . H1092 H 0.0314 0.4581 0.7315 0.1696 1.0000 Uiso R . . . . . . H1093 H 0.0485 0.4860 0.6904 0.1696 1.0000 Uiso R . . . . . . H1101 H 0.1031 0.3262 0.5004 0.1051 1.0000 Uiso R . . . . . . H1102 H 0.1947 0.3393 0.4981 0.1051 1.0000 Uiso R . . . . . . H1103 H 0.1250 0.3681 0.4769 0.1051 1.0000 Uiso R . . . . . . H1121 H 0.4833 0.3327 0.9983 0.1799 1.0000 Uiso R . . . . . . H1122 H 0.5376 0.3345 0.9578 0.1799 1.0000 Uiso R . . . . . . H1123 H 0.4602 0.3056 0.9559 0.1799 1.0000 Uiso R . . . . . . H1131 H 0.3473 0.3617 0.9942 0.1643 1.0000 Uiso R . . . . . . H1132 H 0.3149 0.3862 0.9514 0.1643 1.0000 Uiso R . . . . . . H1133 H 0.3209 0.3371 0.9505 0.1643 1.0000 Uiso R . . . . . . H1141 H 0.4664 0.4059 0.9958 0.1954 1.0000 Uiso R . . . . . . H1142 H 0.5166 0.4107 0.9539 0.1954 1.0000 Uiso R . . . . . . H1143 H 0.4267 0.4274 0.9527 0.1954 1.0000 Uiso R . . . . . . H1171 H 0.4192 0.4424 0.6272 0.0661 1.0000 Uiso R . . . . . . H1191 H 0.3899 0.4740 0.5599 0.0854 1.0000 Uiso R . . . . . . H1211 H 0.4025 0.4159 0.4450 0.0951 1.0000 Uiso R . . . . . . H1231 H 0.3611 0.5532 0.4843 0.1525 1.0000 Uiso R . . . . . . H1232 H 0.3580 0.5283 0.5289 0.1525 1.0000 Uiso R . . . . . . H1233 H 0.4399 0.5311 0.5055 0.1525 1.0000 Uiso R . . . . . . H1241 H 0.3814 0.5177 0.4186 0.1623 1.0000 Uiso R . . . . . . H1242 H 0.4589 0.4972 0.4432 0.1623 1.0000 Uiso R . . . . . . H1243 H 0.3943 0.4691 0.4163 0.1623 1.0000 Uiso R . . . . . . H1251 H 0.2522 0.5103 0.4517 0.2308 1.0000 Uiso R . . . . . . H1252 H 0.2501 0.4855 0.4964 0.2308 1.0000 Uiso R . . . . . . H1253 H 0.2570 0.4612 0.4517 0.2308 1.0000 Uiso R . . . . . . H1271 H 0.6647 0.3435 0.7436 0.0680 1.0000 Uiso R . . . . . . H1281 H 0.7735 0.3833 0.7667 0.0825 1.0000 Uiso R . . . . . . H1291 H 0.7577 0.4509 0.7825 0.0841 1.0000 Uiso R . . . . . . H1301 H 0.6297 0.4805 0.7727 0.0905 1.0000 Uiso R . . . . . . H1311 H 0.5179 0.4371 0.7503 0.0751 1.0000 Uiso R . . . . . . H1331 H 0.7229 0.2499 0.7551 0.0719 1.0000 Uiso R . . . . . . H1341 H 0.8551 0.2663 0.7658 0.0798 1.0000 Uiso R . . . . . . H1351 H 0.9143 0.3097 0.7179 0.0848 1.0000 Uiso R . . . . . . H1361 H 0.8360 0.3325 0.6553 0.0757 1.0000 Uiso R . . . . . . H1371 H 0.7037 0.3118 0.6456 0.0675 1.0000 Uiso R . . . . . . H1391 H 0.6073 0.4056 0.6582 0.0790 1.0000 Uiso R . . . . . . H1401 H 0.7252 0.4410 0.6453 0.1005 1.0000 Uiso R . . . . . . H1411 H 0.7997 0.4224 0.5854 0.1209 1.0000 Uiso R . . . . . . H1421 H 0.7559 0.3634 0.5422 0.1073 1.0000 Uiso R . . . . . . H1431 H 0.6328 0.3344 0.5546 0.1015 1.0000 Uiso R . . . . . . H1441 H 0.3030 0.3403 0.4472 0.1222 1.0000 Uiso R . . . . . . H1442 H 0.3204 0.2927 0.4277 0.1222 1.0000 Uiso R . . . . . . H1461 H 0.1718 0.1205 0.3557 0.2007 1.0000 Uiso R . . . . . . H1462 H 0.1788 0.1580 0.3893 0.2007 1.0000 Uiso R . . . . . . H1463 H 0.1292 0.1178 0.4003 0.2007 1.0000 Uiso R . . . . . . H1471 H 0.3153 0.1096 0.3563 0.1370 1.0000 Uiso R . . . . . . H1472 H 0.3394 0.1449 0.3910 0.1370 1.0000 Uiso R . . . . . . H1473 H 0.3632 0.0981 0.4016 0.1370 1.0000 Uiso R . . . . . . H1481 H 0.2229 0.0552 0.3715 0.1819 1.0000 Uiso R . . . . . . H1482 H 0.2759 0.0472 0.4161 0.1819 1.0000 Uiso R . . . . . . H1483 H 0.1819 0.0552 0.4167 0.1819 1.0000 Uiso R . . . . . . H1491 H 0.1838 0.2232 0.5039 0.0590 1.0000 Uiso R . . . . . . H1531 H 0.2272 0.0933 0.6305 0.0767 1.0000 Uiso R . . . . . . H1541 H 0.1383 0.0415 0.6197 0.0994 1.0000 Uiso R . . . . . . H1551 H 0.0076 0.0563 0.5920 0.0976 1.0000 Uiso R . . . . . . H1561 H -0.0273 0.1254 0.5727 0.0863 1.0000 Uiso R . . . . . . H1571 H 0.0714 0.1764 0.5860 0.0655 1.0000 Uiso R . . . . . . H1601 H -0.0028 0.2295 0.6726 0.0727 1.0000 Uiso R . . . . . . H1611 H -0.1343 0.2126 0.6510 0.0941 1.0000 Uiso R . . . . . . H1621 H -0.1827 0.2180 0.5787 0.1051 1.0000 Uiso R . . . . . . H1631 H -0.0988 0.2449 0.5285 0.0970 1.0000 Uiso R . . . . . . H1641 H 0.0296 0.2641 0.5512 0.0754 1.0000 Uiso R . . . . . . H1661 H 0.0503 0.2241 0.7640 0.0764 1.0000 Uiso R . . . . . . H1671 H -0.0745 0.1923 0.7738 0.0957 1.0000 Uiso R . . . . . . H1681 H -0.0936 0.1243 0.7474 0.1098 1.0000 Uiso R . . . . . . H1691 H -0.0058 0.0980 0.7008 0.1018 1.0000 Uiso R . . . . . . H1701 H 0.1166 0.1315 0.6914 0.0790 1.0000 Uiso R . . . . . . H1971 H -0.0665 0.2954 0.7898 0.1537 1.0000 Uiso R . . . . . . H1972 H 0.0102 0.2805 0.8197 0.1537 1.0000 Uiso R . . . . . . H1973 H 0.0153 0.2855 0.7684 0.1537 1.0000 Uiso R . . . . . . H1981 H 0.2063 0.0154 0.8912 0.0988 1.0000 Uiso R . . . . . . H1982 H 0.1538 0.0555 0.8792 0.0988 1.0000 Uiso R . . . . . . H1983 H 0.1973 0.0317 0.8421 0.0988 1.0000 Uiso R . . . . . . H780 H 0.3491 0.3156 0.7255 0.0306 1.0000 Uiso R . . . . . . H320 H 0.3715 0.3048 0.6024 0.0300 1.0000 Uiso R . . . . . . H350 H 0.4563 0.2208 0.6823 0.0285 1.0000 Uiso R . . . . . . H20 H 0.3338 0.2421 0.7366 0.0293 1.0000 Uiso R . . . . . . H1580 H 0.2564 0.3190 0.6466 0.0295 1.0000 Uiso R . . . . . . H90 H 0.3720 0.2212 0.6127 0.0352 1.0000 Uiso R . . . . . . H1950 H 0.0688 0.3436 0.8044 0.2844 1.0000 Uiso R . . . . . . H1940 H 0.4747 0.5192 0.7641 0.2799 1.0000 Uiso R . . . . . . H1941 H 0.4243 0.4918 0.7654 0.2799 1.0000 Uiso R . . . . . . H1960 H 0.5359 0.4897 0.8447 0.3280 1.0000 Uiso R . . . . . . H1961 H 0.4642 0.4828 0.8574 0.3280 1.0000 Uiso R . . . . . . H1930 H 0.3045 0.2942 0.5689 0.0806 1.0000 Uiso R . . . . . . H1931 H 0.2713 0.3028 0.5296 0.0806 1.0000 Uiso R . . . . . . H1920 H 0.2785 0.2972 0.7546 0.0643 1.0000 Uiso R . . . . . . H1921 H 0.3109 0.3325 0.7686 0.0643 1.0000 Uiso . . . . . . . H1910 H 0.4233 0.1768 0.6827 0.0655 1.0000 Uiso R . . . . . . H1911 H 0.4330 0.1357 0.6749 0.0655 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 Fe1 0.0409(7) 0.0303(5) 0.0335(6) 0.0029(4) -0.0039(5) -0.0040(5) Fe3 0.0500(8) 0.0362(6) 0.0349(6) -0.0019(5) 0.0001(5) -0.0086(5) Fe6 0.0402(7) 0.0337(6) 0.0442(6) -0.0008(5) -0.0037(5) -0.0036(5) Fe8 0.0489(8) 0.0332(6) 0.0362(6) -0.0026(5) -0.0052(5) -0.0041(5) Fe31 0.0457(8) 0.0437(7) 0.0391(6) 0.0125(5) -0.0053(5) -0.0041(6) Fe34 0.0418(7) 0.0355(6) 0.0325(6) 0.0062(5) -0.0043(5) -0.0005(5) Fe77 0.0473(8) 0.0300(6) 0.0418(6) 0.0033(5) -0.0080(5) -0.0032(5) O2 0.028(3) 0.023(2) 0.021(2) 0.0019(17) -0.0056(19) -0.0122(19) O4 0.058(4) 0.048(3) 0.040(3) -0.003(2) 0.004(3) -0.008(3) O7 0.044(3) 0.026(3) 0.046(3) -0.005(2) -0.011(2) -0.003(2) O9 0.033(3) 0.024(2) 0.032(3) -0.0024(19) 0.006(2) -0.001(2) O10 0.064(4) 0.041(3) 0.041(3) -0.008(2) 0.000(3) -0.006(3) O30 0.069(5) 0.058(3) 0.042(3) 0.015(3) -0.007(3) -0.008(3) O32 0.019(3) 0.032(2) 0.023(2) 0.0052(19) -0.0028(18) -0.0065(19) O33 0.047(4) 0.035(3) 0.037(3) 0.006(2) -0.001(2) 0.000(2) O35 0.024(3) 0.018(2) 0.029(2) 0.0066(18) -0.006(2) -0.0010(18) O36 0.058(4) 0.030(3) 0.038(3) 0.005(2) -0.002(2) 0.004(2) O51 0.069(4) 0.050(3) 0.031(3) -0.001(2) 0.000(3) -0.013(3) O55 0.070(4) 0.034(3) 0.041(3) -0.003(2) 0.007(3) 0.003(3) O70 0.054(4) 0.062(3) 0.029(3) 0.012(2) -0.006(2) 0.004(3) O75 0.050(4) 0.036(3) 0.035(3) 0.003(2) -0.006(2) -0.001(2) O78 0.026(3) 0.024(2) 0.027(2) 0.0061(19) 0.003(2) -0.0041(19) O79 0.054(4) 0.031(3) 0.046(2) -0.004(2) -0.001(3) 0.003(2) O100 0.049(4) 0.043(3) 0.057(3) 0.002(2) -0.007(3) 0.002(2) O115 0.054(4) 0.035(3) 0.054(3) 0.008(2) -0.013(3) -0.006(3) O151 0.070(5) 0.038(3) 0.046(3) 0.004(2) -0.004(3) 0.005(3) O158 0.019(2) 0.015(2) 0.038(3) 0.0022(19) -0.0099(19) -0.0002(18) O191 0.070(5) 0.025(3) 0.069(4) 0.003(3) -0.002(3) 0.007(3) O192 0.055(4) 0.050(3) 0.058(4) -0.014(3) 0.005(3) -0.014(3) O193 0.081(5) 0.059(4) 0.060(4) 0.025(3) -0.024(4) -0.021(4) N5 0.042(4) 0.036(3) 0.049(3) -0.006(2) -0.001(3) -0.010(2) N18 0.069(5) 0.061(5) 0.053(4) -0.012(3) -0.009(3) 0.006(3) N26 0.124(8) 0.096(4) 0.050(5) 0.022(5) -0.017(5) -0.017(4) N40 0.075(4) 0.047(3) 0.054(4) 0.012(3) 0.006(3) -0.002(3) N47 0.075(5) 0.064(3) 0.042(4) -0.001(3) 0.004(3) -0.013(3) N54 0.054(5) 0.034(3) 0.039(3) -0.001(2) 0.003(3) -0.002(3) N69 0.045(4) 0.047(4) 0.041(4) 0.006(2) -0.019(3) -0.001(3) N76 0.040(4) 0.038(3) 0.043(3) 0.003(3) 0.002(3) -0.005(2) N88 0.065(4) 0.050(4) 0.067(4) -0.011(3) 0.000(3) 0.008(3) N96 0.079(4) 0.060(5) 0.064(4) 0.008(3) -0.020(4) -0.001(3) N116 0.042(4) 0.047(4) 0.051(3) 0.011(3) -0.018(3) -0.007(3) N126 0.063(4) 0.033(3) 0.049(4) 0.007(3) -0.013(4) -0.009(3) N132 0.042(4) 0.046(4) 0.048(4) 0.007(3) -0.008(3) -0.003(3) N138 0.056(5) 0.055(4) 0.068(5) 0.021(3) -0.011(3) -0.013(4) N150 0.031(4) 0.041(3) 0.040(3) 0.001(2) -0.005(3) -0.001(3) N152 0.055(4) 0.048(3) 0.037(4) -0.009(3) 0.009(3) -0.005(3) N159 0.052(4) 0.046(4) 0.056(4) -0.003(3) -0.002(3) 0.003(3) N165 0.065(5) 0.062(4) 0.034(4) -0.001(3) 0.010(3) -0.027(4) C11 0.036(5) 0.046(4) 0.048(3) -0.015(3) -0.005(3) -0.009(3) C12 0.043(5) 0.066(4) 0.041(3) -0.011(3) -0.003(3) -0.002(3) C13 0.056(6) 0.091(6) 0.044(4) -0.020(4) -0.007(4) 0.005(5) C14 0.041(6) 0.119(7) 0.059(4) -0.042(4) -0.011(4) 0.013(5) C15 0.073(7) 0.074(6) 0.069(4) -0.041(4) -0.016(5) 0.003(5) C16 0.051(5) 0.057(4) 0.054(4) -0.020(3) 0.005(3) -0.004(3) C17 0.062(5) 0.047(5) 0.063(5) -0.019(4) 0.011(3) 0.006(3) C19 0.087(8) 0.070(7) 0.077(6) 0.002(5) -0.013(5) 0.022(6) C20 0.056(6) 0.080(5) 0.073(5) -0.006(5) -0.007(4) -0.004(4) C21 0.081(8) 0.077(6) 0.105(9) 0.012(6) -0.022(6) -0.010(4) C22 0.082(8) 0.074(5) 0.081(6) 0.003(6) -0.020(6) -0.011(5) C23 0.083(8) 0.096(6) 0.079(6) 0.033(6) -0.007(6) -0.014(5) C24 0.066(8) 0.104(5) 0.110(9) 0.036(7) -0.016(6) -0.014(4) C25 0.102(9) 0.095(5) 0.098(9) 0.029(7) -0.015(7) -0.023(4) C27 0.108(8) 0.092(4) 0.042(4) 0.022(4) -0.018(5) -0.008(4) C28 0.086(8) 0.085(4) 0.050(3) 0.033(3) -0.012(5) -0.003(5) C29 0.057(6) 0.068(4) 0.051(3) 0.024(3) -0.011(4) -0.003(4) C37 0.042(5) 0.031(3) 0.042(3) 0.000(2) -0.003(3) -0.004(3) C38 0.054(5) 0.041(4) 0.049(4) 0.005(3) -0.004(3) 0.008(3) C39 0.070(4) 0.038(4) 0.046(4) 0.006(3) -0.005(3) 0.005(3) C41 0.082(7) 0.064(5) 0.058(5) 0.017(4) 0.013(4) 0.005(5) C42 0.084(8) 0.071(5) 0.056(5) 0.013(4) 0.010(5) 0.014(5) C43 0.074(8) 0.091(6) 0.050(5) -0.002(5) -0.004(4) 0.012(5) C44 0.064(7) 0.069(5) 0.056(5) 0.000(4) 0.005(4) -0.010(4) C45 0.093(7) 0.107(8) 0.054(5) -0.035(6) -0.013(5) 0.006(5) C46 0.078(5) 0.094(7) 0.049(5) -0.023(5) 0.001(4) -0.010(4) C48 0.115(9) 0.076(4) 0.034(4) 0.004(3) 0.015(5) -0.027(4) C49 0.104(8) 0.066(3) 0.041(3) 0.008(3) 0.010(5) -0.030(5) C50 0.072(6) 0.048(3) 0.041(3) 0.007(2) 0.007(4) -0.026(4) C52 0.129(9) 0.042(4) 0.044(3) 0.004(3) -0.001(5) -0.020(4) C53 0.090(7) 0.034(4) 0.044(3) 0.002(3) -0.008(4) -0.010(4) C56 0.215(15) 0.048(5) 0.058(4) 0.012(3) 0.003(8) -0.008(7) C57 0.239(14) 0.060(4) 0.059(4) 0.018(4) 0.012(8) -0.023(5) C58 0.219(15) 0.074(5) 0.042(5) 0.014(3) 0.014(7) -0.021(7) C59 0.116(7) 0.081(5) 0.097(6) 0.046(5) -0.024(7) -0.049(4) C60 0.059(4) 0.251(17) 0.243(16) 0.197(14) -0.007(10) 0.004(9) C61 0.31(2) 0.177(17) 0.090(6) 0.075(7) -0.101(10) -0.091(14) C62 0.087(7) 0.081(5) 0.063(7) -0.003(6) 0.020(6) 0.001(5) C63 0.072(7) 0.049(4) 0.071(6) 0.009(4) -0.001(5) -0.008(4) C64 0.049(6) 0.039(4) 0.062(4) 0.000(3) 0.000(4) 0.002(3) C65 0.067(6) 0.056(4) 0.056(4) -0.010(3) -0.001(4) 0.008(4) C66 0.045(5) 0.056(4) 0.043(4) -0.007(3) -0.001(3) -0.004(3) C67 0.031(5) 0.051(4) 0.044(3) 0.001(2) -0.001(3) -0.004(3) C68 0.039(5) 0.044(4) 0.040(4) -0.002(2) -0.011(3) -0.014(3) C71 0.084(7) 0.063(5) 0.080(5) -0.014(4) 0.018(5) 0.010(4) C72 0.131(12) 0.092(9) 0.083(6) -0.011(6) 0.036(6) 0.029(8) C73 0.098(8) 0.141(13) 0.110(9) 0.000(9) 0.016(7) 0.057(7) C74 0.160(13) 0.072(6) 0.162(14) -0.049(8) 0.067(11) -0.021(8) C80 0.061(6) 0.038(4) 0.045(2) -0.004(3) -0.003(3) -0.004(3) C81 0.057(5) 0.043(4) 0.042(3) -0.007(3) -0.008(3) -0.004(3) C82 0.054(5) 0.033(4) 0.042(3) 0.005(3) 0.001(3) -0.009(3) C83 0.062(6) 0.063(6) 0.042(3) -0.005(3) -0.008(4) 0.005(4) C84 0.087(7) 0.058(5) 0.044(3) -0.012(3) 0.001(3) 0.001(4) C85 0.076(7) 0.063(6) 0.056(3) -0.012(4) 0.008(4) 0.009(4) C86 0.066(5) 0.036(4) 0.056(3) -0.011(3) 0.001(3) -0.008(3) C87 0.073(5) 0.043(5) 0.061(5) -0.013(3) 0.002(4) 0.003(3) C89 0.079(7) 0.067(7) 0.087(6) -0.007(6) 0.017(5) 0.004(6) C90 0.060(6) 0.070(6) 0.077(4) -0.002(4) 0.000(4) 0.017(5) C91 0.058(6) 0.057(6) 0.071(3) -0.006(4) -0.004(4) 0.003(5) C92 0.064(7) 0.056(6) 0.072(3) -0.010(4) -0.011(5) 0.005(5) C93 0.081(8) 0.043(5) 0.071(4) -0.007(3) -0.002(5) -0.011(5) C94 0.125(10) 0.037(5) 0.077(4) 0.015(3) 0.015(6) -0.017(5) C95 0.088(7) 0.070(6) 0.070(5) 0.011(4) -0.010(6) -0.010(5) C97 0.077(4) 0.050(5) 0.077(4) 0.003(4) -0.025(4) 0.000(4) C98 0.069(6) 0.036(4) 0.083(4) -0.004(3) -0.015(4) -0.001(3) C99 0.043(5) 0.034(4) 0.072(3) -0.004(3) -0.004(4) -0.008(3) C101 0.045(5) 0.038(4) 0.074(3) -0.010(3) 0.000(4) -0.005(3) C102 0.054(6) 0.039(4) 0.063(4) -0.013(3) 0.002(4) -0.007(3) C103 0.042(6) 0.049(4) 0.084(5) -0.014(3) 0.000(4) 0.000(3) C104 0.042(5) 0.054(4) 0.103(5) -0.010(3) -0.007(4) 0.007(4) C105 0.067(7) 0.038(4) 0.099(5) 0.000(4) -0.010(5) 0.002(4) C106 0.083(8) 0.051(5) 0.136(8) -0.010(4) 0.019(5) 0.011(4) C107 0.147(13) 0.053(7) 0.149(11) 0.009(6) 0.053(8) 0.036(7) C108 0.105(9) 0.090(9) 0.115(11) 0.004(7) 0.036(7) 0.027(6) C109 0.117(10) 0.093(10) 0.214(17) -0.084(10) 0.006(9) 0.010(8) C110 0.097(9) 0.104(8) 0.057(6) 0.001(5) -0.019(5) -0.007(7) C111 0.153(9) 0.079(6) 0.044(3) -0.015(4) 0.005(5) 0.006(6) C112 0.244(17) 0.169(11) 0.035(6) 0.000(7) -0.003(9) 0.086(13) C113 0.190(11) 0.150(14) 0.079(10) 0.006(9) 0.063(9) 0.017(10) C114 0.30(2) 0.126(8) 0.063(8) -0.047(8) 0.005(12) -0.057(12) C117 0.053(6) 0.050(4) 0.061(3) 0.017(3) -0.010(4) -0.002(4) C118 0.063(6) 0.059(4) 0.060(3) 0.026(3) -0.009(5) -0.005(4) C119 0.066(7) 0.064(4) 0.081(4) 0.033(4) -0.012(5) -0.002(5) C120 0.074(7) 0.077(4) 0.083(4) 0.048(3) -0.017(5) -0.014(5) C121 0.081(8) 0.090(5) 0.064(5) 0.045(3) -0.012(5) -0.012(6) C122 0.096(7) 0.092(5) 0.117(7) 0.071(5) -0.017(6) -0.009(6) C123 0.156(14) 0.084(5) 0.138(11) 0.046(6) -0.003(10) 0.036(8) C124 0.211(15) 0.090(9) 0.106(9) 0.068(7) 0.014(10) 0.006(11) C125 0.101(7) 0.183(15) 0.28(2) 0.185(16) -0.062(10) -0.021(9) C127 0.062(4) 0.056(5) 0.050(5) -0.002(4) -0.008(5) -0.004(3) C128 0.065(5) 0.076(5) 0.060(6) 0.005(5) -0.025(5) -0.009(4) C129 0.080(5) 0.076(5) 0.053(6) -0.005(5) -0.001(5) -0.032(5) C130 0.101(6) 0.043(5) 0.080(7) -0.010(5) -0.011(7) -0.018(3) C131 0.073(5) 0.036(3) 0.077(6) 0.004(4) -0.006(5) -0.003(3) C133 0.057(5) 0.069(6) 0.050(5) 0.010(4) -0.020(4) -0.012(5) C134 0.053(4) 0.078(7) 0.064(6) 0.009(4) -0.021(4) -0.003(5) C135 0.045(5) 0.080(7) 0.085(7) 0.004(5) -0.006(4) -0.008(5) C136 0.049(4) 0.063(6) 0.078(6) 0.016(5) 0.008(4) -0.004(4) C137 0.049(4) 0.058(5) 0.060(5) 0.019(4) -0.003(4) -0.001(4) C139 0.069(6) 0.056(5) 0.068(5) 0.024(3) -0.028(4) -0.009(4) C140 0.084(8) 0.058(6) 0.105(8) 0.022(5) -0.026(5) -0.023(5) C141 0.082(8) 0.103(9) 0.115(10) 0.042(6) -0.007(6) -0.028(7) C142 0.073(7) 0.122(9) 0.073(7) 0.029(5) 0.004(5) -0.005(6) C143 0.081(8) 0.099(8) 0.073(7) 0.009(5) -0.001(5) -0.017(6) C144 0.103(9) 0.107(10) 0.090(9) 0.001(8) -0.024(7) -0.011(6) C145 0.089(7) 0.154(8) 0.059(4) -0.047(6) -0.005(4) 0.039(7) C146 0.125(10) 0.316(19) 0.054(7) -0.068(11) -0.034(7) 0.097(14) C147 0.112(8) 0.180(14) 0.050(6) -0.006(8) 0.005(6) 0.026(9) C148 0.164(16) 0.185(10) 0.100(11) -0.090(9) -0.012(10) -0.039(10) C149 0.053(6) 0.055(4) 0.039(3) -0.002(3) -0.007(4) -0.004(3) C153 0.069(6) 0.051(3) 0.070(6) 0.000(5) -0.003(5) -0.005(3) C154 0.101(7) 0.056(5) 0.089(8) -0.003(6) -0.007(7) -0.021(4) C155 0.087(6) 0.064(4) 0.092(8) -0.010(6) 0.001(6) -0.038(5) C156 0.070(6) 0.077(5) 0.068(7) -0.004(5) 0.001(5) -0.022(4) C157 0.060(5) 0.051(4) 0.051(5) -0.002(4) 0.002(4) -0.004(3) C160 0.054(5) 0.059(6) 0.067(5) 0.003(5) 0.000(3) -0.004(4) C161 0.052(5) 0.088(8) 0.096(6) -0.014(6) 0.005(4) -0.009(5) C162 0.062(6) 0.085(8) 0.111(7) -0.006(7) -0.022(5) -0.028(6) C163 0.069(6) 0.073(7) 0.094(6) 0.005(6) -0.028(5) -0.013(6) C164 0.056(5) 0.065(6) 0.065(4) 0.011(5) -0.012(4) -0.002(5) C166 0.073(6) 0.073(6) 0.048(5) -0.001(4) 0.017(4) -0.018(4) C167 0.089(7) 0.086(6) 0.070(7) -0.004(5) 0.039(6) -0.028(6) C168 0.097(8) 0.088(7) 0.094(9) -0.006(6) 0.035(6) -0.041(6) C169 0.092(8) 0.078(7) 0.087(8) -0.020(6) 0.022(6) -0.045(6) C170 0.071(6) 0.060(5) 0.066(6) -0.006(4) 0.006(5) -0.024(4) C198 0.0500 0.0615 0.1355 0.0000 0.0066 0.0000 _refine_ls_extinction_method None _oxford_refine_ls_scale 0.04668(8) 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 Fe1 . O2 . 1.935(4) yes Fe1 . O9 . 1.923(5) yes Fe1 . O32 . 1.912(4) yes Fe1 . O35 . 1.907(4) yes Fe1 . O78 . 1.918(5) yes Fe1 . O158 . 1.932(4) yes Fe3 . Fe6 . 3.2706(16) yes Fe3 . Fe8 . 3.2699(17) yes Fe3 . O2 . 2.016(5) yes Fe3 . O4 . 1.946(6) yes Fe3 . O7 . 1.894(5) yes Fe3 . O51 . 1.935(5) yes Fe3 . N54 . 2.110(7) yes Fe3 . N165 . 2.191(7) yes Fe6 . Fe8 . 3.2818(17) yes Fe6 . O7 . 1.926(5) yes Fe6 . O100 . 1.942(6) yes Fe6 . O151 . 1.960(6) yes Fe6 . O158 . 2.030(4) yes Fe6 . N5 . 2.125(7) yes Fe6 . N159 . 2.204(8) yes Fe8 . O7 . 1.949(6) yes Fe8 . O9 . 2.005(5) yes Fe8 . O10 . 1.951(6) yes Fe8 . O55 . 1.942(6) yes Fe8 . N150 . 2.128(6) yes Fe8 . N152 . 2.189(7) yes Fe31 . Fe34 . 3.2843(15) yes Fe31 . O30 . 1.932(6) yes Fe31 . O32 . 2.043(5) yes Fe31 . O33 . 1.927(5) yes Fe31 . O70 . 1.934(6) yes Fe31 . N116 . 2.139(8) yes Fe31 . N138 . 2.182(8) yes Fe34 . Fe77 . 3.2812(17) yes Fe34 . O33 . 1.921(5) yes Fe34 . O35 . 2.063(5) yes Fe34 . O36 . 1.930(5) yes Fe34 . O75 . 1.930(5) yes Fe34 . N69 . 2.117(7) yes Fe34 . N132 . 2.210(7) yes Fe77 . O33 . 1.926(6) yes Fe77 . O78 . 2.060(5) yes Fe77 . O79 . 1.923(6) yes Fe77 . O115 . 1.951(5) yes Fe77 . N76 . 2.134(7) yes Fe77 . N126 . 2.197(7) yes O2 . H20 . 0.850 no O4 . N5 . 1.377(9) yes O9 . H90 . 0.850 no O10 . C11 . 1.315(10) yes O30 . C29 . 1.343(11) yes O32 . H320 . 0.850 no O35 . H350 . 0.850 no O36 . C37 . 1.323(10) yes O51 . C50 . 1.328(10) yes O55 . N54 . 1.387(9) yes O70 . N69 . 1.365(8) yes O75 . N76 . 1.368(8) yes O78 . H780 . 0.850 no O79 . C80 . 1.311(10) yes O100 . C99 . 1.351(11) yes O115 . N116 . 1.375(9) yes O151 . N150 . 1.356(8) yes O158 . H1580 . 0.850 no O191 . H1910 . 0.850 no O191 . H1911 . 0.850 no O192 . H1920 . 0.850 no O192 . H1921 . 0.870 no O193 . H1930 . 0.850 no O193 . H1931 . 0.850 no O194 . H1940 . 0.850 no O194 . H1941 . 0.850 no O195 . C197 . 1.581(17) yes O195 . H1950 . 0.850 no O196 . H1960 . 0.850 no O196 . H1961 . 0.850 no N5 . C102 . 1.278(11) yes N18 . C17 . 1.490(12) yes N18 . C19 . 1.476(13) yes N18 . C20 . 1.489(14) yes N26 . C25 . 1.487(18) yes N26 . C27 . 1.502(16) yes N26 . C144 . 1.438(16) yes N40 . C39 . 1.510(13) yes N40 . C41 . 1.509(13) yes N40 . C63 . 1.505(12) yes N47 . C46 . 1.454(13) yes N47 . C48 . 1.514(13) yes N47 . C62 . 1.522(14) yes N54 . C53 . 1.289(11) yes N69 . C68 . 1.303(11) yes N76 . C82 . 1.284(10) yes N88 . C87 . 1.523(13) yes N88 . C89 . 1.476(14) yes N88 . C90 . 1.469(13) yes N96 . C95 . 1.483(14) yes N96 . C97 . 1.519(15) yes N96 . C110 . 1.549(14) yes N116 . C117 . 1.304(11) yes N126 . C127 . 1.332(12) yes N126 . C131 . 1.298(11) yes N132 . C133 . 1.332(11) yes N132 . C137 . 1.322(11) yes N138 . C139 . 1.315(13) yes N138 . C143 . 1.381(15) yes N150 . C149 . 1.309(10) yes N152 . C153 . 1.337(12) yes N152 . C157 . 1.303(12) yes N159 . C160 . 1.370(13) yes N159 . C164 . 1.327(12) yes N165 . C166 . 1.307(13) yes N165 . C170 . 1.356(12) yes C11 . C12 . 1.394(12) yes C11 . C16 . 1.446(12) yes C12 . C13 . 1.428(12) yes C12 . C149 . 1.411(13) yes C13 . C14 . 1.371(15) yes C13 . H131 . 0.990 no C14 . C15 . 1.355(16) yes C14 . C145 . 1.548(15) yes C15 . C16 . 1.376(13) yes C15 . H151 . 0.990 no C16 . C17 . 1.487(14) yes C17 . H171 . 0.990 no C17 . H172 . 0.990 no C19 . H191 . 0.990 no C19 . H192 . 0.990 no C19 . H193 . 0.990 no C20 . C21 . 1.542(16) yes C20 . H201 . 0.990 no C20 . H202 . 0.990 no C21 . C22 . 1.482(17) yes C21 . H211 . 0.990 no C21 . H212 . 0.990 no C22 . C23 . 1.524(16) yes C22 . H221 . 0.990 no C22 . H222 . 0.990 no C23 . C24 . 1.499(18) yes C23 . H231 . 0.990 no C23 . H232 . 0.990 no C24 . C25 . 1.502(17) yes C24 . H241 . 0.990 no C24 . H242 . 0.990 no C25 . H251 . 0.990 no C25 . H252 . 0.990 no C27 . C28 . 1.471(17) yes C27 . H271 . 0.990 no C27 . H272 . 0.990 no C28 . C29 . 1.415(14) yes C28 . C121 . 1.375(15) yes C29 . C118 . 1.391(15) yes C37 . C38 . 1.416(11) yes C37 . C67 . 1.378(11) yes C38 . C39 . 1.495(13) yes C38 . C64 . 1.373(12) yes C39 . H391 . 0.990 no C39 . H392 . 0.990 no C41 . C42 . 1.482(15) yes C41 . H411 . 0.990 no C41 . H412 . 0.990 no C42 . C43 . 1.553(14) yes C42 . H421 . 0.990 no C42 . H422 . 0.990 no C43 . C44 . 1.474(14) yes C43 . H431 . 0.990 no C43 . H432 . 0.990 no C44 . C45 . 1.577(15) yes C44 . H441 . 0.990 no C44 . H442 . 0.990 no C45 . C46 . 1.475(16) yes C45 . H451 . 0.990 no C45 . H452 . 0.990 no C46 . H461 . 0.990 no C46 . H462 . 0.992 no C48 . C49 . 1.442(16) yes C48 . H481 . 0.990 no C48 . H482 . 0.990 no C49 . C50 . 1.388(13) yes C49 . C58 . 1.406(16) yes C50 . C52 . 1.408(14) yes C52 . C53 . 1.457(14) yes C52 . C56 . 1.415(14) yes C53 . H531 . 0.990 no C56 . C57 . 1.333(17) yes C56 . H561 . 0.990 no C57 . C58 . 1.43(2) yes C57 . C59 . 1.564(16) yes C58 . H581 . 0.990 no C59 . C60 . 1.53(2) yes C59 . C61 . 1.45(2) yes C59 . C198 . 1.557(16) yes C60 . H601 . 0.990 no C60 . H602 . 0.990 no C60 . H603 . 0.990 no C61 . H611 . 0.990 no C61 . H612 . 0.990 no C61 . H613 . 0.990 no C62 . H621 . 0.990 no C62 . H622 . 0.990 no C62 . H623 . 0.990 no C63 . H631 . 0.990 no C63 . H632 . 0.990 no C63 . H633 . 0.990 no C64 . C65 . 1.400(13) yes C64 . H641 . 0.990 no C65 . C66 . 1.366(13) yes C65 . C71 . 1.518(14) yes C66 . C67 . 1.413(12) yes C66 . H661 . 0.990 no C67 . C68 . 1.463(11) yes C68 . H681 . 0.990 no C71 . C72 . 1.465(17) yes C71 . C73 . 1.528(18) yes C71 . C74 . 1.505(18) yes C72 . H721 . 0.990 no C72 . H722 . 0.990 no C72 . H723 . 0.990 no C73 . H731 . 0.990 no C73 . H732 . 0.990 no C73 . H733 . 0.990 no C74 . H741 . 0.990 no C74 . H742 . 0.990 no C74 . H743 . 0.990 no C80 . C81 . 1.381(12) yes C80 . C86 . 1.426(13) yes C81 . C82 . 1.464(12) yes C81 . C83 . 1.423(12) yes C82 . H821 . 0.990 no C83 . C84 . 1.368(14) yes C83 . H831 . 0.990 no C84 . C85 . 1.358(14) yes C84 . C111 . 1.560(14) yes C85 . C86 . 1.409(13) yes C85 . H851 . 0.990 no C86 . C87 . 1.497(13) yes C87 . H871 . 0.990 no C87 . H872 . 0.990 no C89 . H891 . 0.990 no C89 . H892 . 0.990 no C89 . H893 . 0.990 no C90 . C91 . 1.518(15) yes C90 . H901 . 0.990 no C90 . H902 . 0.990 no C91 . C92 . 1.513(14) yes C91 . H911 . 0.990 no C91 . H912 . 0.990 no C92 . C93 . 1.500(15) yes C92 . H921 . 0.990 no C93 . C94 . 1.575(15) yes C93 . H931 . 0.990 no C94 . C95 . 1.471(16) yes C94 . H941 . 0.990 no C94 . H942 . 0.990 no C95 . H951 . 0.990 no C95 . H952 . 0.990 no C97 . C98 . 1.490(16) yes C97 . H971 . 0.990 no C97 . H972 . 0.990 no C98 . C99 . 1.392(13) yes C98 . C105 . 1.403(14) yes C99 . C101 . 1.380(14) yes C101 . C102 . 1.438(13) yes C101 . C103 . 1.442(13) yes C102 . H1021 . 0.990 no C103 . C104 . 1.354(14) yes C103 . H1031 . 0.990 no C104 . C105 . 1.419(16) yes C104 . C106 . 1.569(15) yes C105 . H1051 . 0.990 no C106 . C107 . 1.523(19) yes C106 . C108 . 1.465(18) yes C106 . C109 . 1.52(2) yes C107 . H1071 . 0.990 no C107 . H1072 . 0.990 no C107 . H1073 . 0.990 no C108 . H1081 . 0.990 no C108 . H1082 . 0.990 no C108 . H1083 . 0.990 no C109 . H1091 . 0.990 no C109 . H1092 . 0.990 no C109 . H1093 . 0.990 no C110 . H1101 . 0.990 no C110 . H1102 . 0.990 no C110 . H1103 . 0.990 no C111 . C112 . 1.480(19) yes C111 . C113 . 1.59(2) yes C111 . C114 . 1.483(19) yes C112 . H1121 . 0.990 no C112 . H1122 . 0.990 no C112 . H1123 . 0.990 no C113 . H1131 . 0.990 no C113 . H1132 . 0.990 no C113 . H1133 . 0.990 no C114 . H1141 . 0.990 no C114 . H1142 . 0.990 no C114 . H1143 . 0.990 no C117 . C118 . 1.452(14) yes C117 . H1171 . 0.990 no C118 . C119 . 1.397(13) yes C119 . C120 . 1.388(16) yes C119 . H1191 . 0.990 no C120 . C121 . 1.409(18) yes C120 . C122 . 1.502(15) yes C121 . H1211 . 0.990 no C122 . C123 . 1.61(2) yes C122 . C124 . 1.49(2) yes C122 . C125 . 1.45(2) yes C123 . H1231 . 0.990 no C123 . H1232 . 0.990 no C123 . H1233 . 0.990 no C124 . H1241 . 0.990 no C124 . H1242 . 0.990 no C124 . H1243 . 0.990 no C125 . H1251 . 0.990 no C125 . H1252 . 0.990 no C125 . H1253 . 0.990 no C127 . C128 . 1.363(14) yes C127 . H1271 . 0.990 no C128 . C129 . 1.303(15) yes C128 . H1281 . 0.990 no C129 . C130 . 1.370(16) yes C129 . H1291 . 0.990 no C130 . C131 . 1.432(14) yes C130 . H1301 . 0.990 no C131 . H1311 . 0.990 no C133 . C134 . 1.344(14) yes C133 . H1331 . 0.990 no C134 . C135 . 1.343(15) yes C134 . H1341 . 0.990 no C135 . C136 . 1.373(15) yes C135 . H1351 . 0.990 no C136 . C137 . 1.369(14) yes C136 . H1361 . 0.990 no C137 . H1371 . 0.990 no C139 . C140 . 1.388(16) yes C139 . H1391 . 0.990 no C140 . C141 . 1.41(2) yes C140 . H1401 . 0.990 no C141 . C142 . 1.42(2) yes C141 . H1411 . 0.990 no C142 . C143 . 1.363(17) yes C142 . H1421 . 0.990 no C143 . H1431 . 0.990 no C144 . H1441 . 0.990 no C144 . H1442 . 0.990 no C145 . C146 . 1.436(18) yes C145 . C147 . 1.49(2) yes C145 . C148 . 1.60(2) yes C146 . H1461 . 0.990 no C146 . H1462 . 0.990 no C146 . H1463 . 0.990 no C147 . H1471 . 0.990 no C147 . H1472 . 0.990 no C147 . H1473 . 0.990 no C148 . H1481 . 0.990 no C148 . H1482 . 0.990 no C148 . H1483 . 0.990 no C149 . H1491 . 0.990 no C153 . C154 . 1.309(15) yes C153 . H1531 . 0.990 no C154 . C155 . 1.365(18) yes C154 . H1541 . 0.990 no C155 . C156 . 1.395(17) yes C155 . H1551 . 0.990 no C156 . C157 . 1.382(14) yes C156 . H1561 . 0.990 no C157 . H1571 . 0.990 no C160 . C161 . 1.368(15) yes C160 . H1601 . 0.990 no C161 . C162 . 1.350(17) yes C161 . H1611 . 0.990 no C162 . C163 . 1.356(18) yes C162 . H1621 . 0.990 no C163 . C164 . 1.357(15) yes C163 . H1631 . 0.990 no C164 . H1641 . 0.990 no C166 . C167 . 1.414(15) yes C166 . H1661 . 0.990 no C167 . C168 . 1.373(17) yes C167 . H1671 . 0.990 no C168 . C169 . 1.337(17) yes C168 . H1681 . 0.990 no C169 . C170 . 1.400(15) yes C169 . H1691 . 0.990 no C170 . H1701 . 0.990 no C197 . H1971 . 0.990 no C197 . H1972 . 0.990 no C197 . H1973 . 0.990 no C198 . H1981 . 0.990 no C198 . H1982 . 0.990 no C198 . H1983 . 0.990 no B172 . F171 . 1.41(2) yes B172 . F173 . 1.31(2) yes B172 . F174 . 1.34(2) yes B172 . F175 . 1.39(2) yes B177 . F176 . 1.29(3) yes B177 . F178 . 1.40(3) yes B177 . F179 . 1.33(3) yes B177 . F180 . 1.41(3) yes B182 . F181 . 1.336(8) yes B182 . F183 . 1.333(6) yes B182 . F184 . 1.335(6) yes B182 . F185 . 1.334(8) yes B187 . F186 . 1.45(4) yes B187 . F188 . 1.30(4) yes B187 . F189 . 1.27(4) yes B187 . F190 . 1.30(4) yes 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 . Fe1 . O9 . 90.43(19) yes O2 . Fe1 . O32 . 176.0(2) yes O9 . Fe1 . O32 . 92.1(2) yes O2 . Fe1 . O35 . 92.3(2) yes O9 . Fe1 . O35 . 88.5(2) yes O32 . Fe1 . O35 . 90.79(19) yes O2 . Fe1 . O78 . 89.71(18) yes O9 . Fe1 . O78 . 177.5(2) yes O32 . Fe1 . O78 . 87.86(19) yes O35 . Fe1 . O78 . 88.95(19) yes O2 . Fe1 . O158 . 88.2(2) yes O9 . Fe1 . O158 . 89.2(2) yes O32 . Fe1 . O158 . 88.8(2) yes O35 . Fe1 . O158 . 177.7(2) yes O78 . Fe1 . O158 . 93.28(19) yes Fe6 . Fe3 . Fe8 . 60.23(4) yes Fe6 . Fe3 . O2 . 84.10(13) yes Fe8 . Fe3 . O2 . 78.73(13) yes Fe6 . Fe3 . O4 . 65.09(17) yes Fe8 . Fe3 . O4 . 125.11(17) yes O2 . Fe3 . O4 . 91.6(2) yes Fe6 . Fe3 . O7 . 31.40(15) yes Fe8 . Fe3 . O7 . 32.20(17) yes O2 . Fe3 . O7 . 90.8(2) yes O4 . Fe3 . O7 . 95.4(2) yes Fe6 . Fe3 . O51 . 153.63(19) yes Fe8 . Fe3 . O51 . 144.1(2) yes O2 . Fe3 . O51 . 91.2(2) yes O4 . Fe3 . O51 . 89.2(3) yes O7 . Fe3 . O51 . 174.9(2) yes Fe6 . Fe3 . N54 . 119.63(19) yes Fe8 . Fe3 . N54 . 59.40(18) yes O2 . Fe3 . N54 . 85.2(2) yes O4 . Fe3 . N54 . 173.9(3) yes O7 . Fe3 . N54 . 89.8(2) yes Fe6 . Fe3 . N165 . 101.4(2) yes Fe8 . Fe3 . N165 . 103.31(19) yes O2 . Fe3 . N165 . 174.4(2) yes O4 . Fe3 . N165 . 91.3(3) yes O7 . Fe3 . N165 . 93.6(2) yes O51 . Fe3 . N54 . 85.6(3) yes O51 . Fe3 . N165 . 84.1(3) yes N54 . Fe3 . N165 . 91.4(3) yes Fe3 . Fe6 . Fe8 . 59.87(4) yes Fe3 . Fe6 . O7 . 30.82(15) yes Fe8 . Fe6 . O7 . 32.33(17) yes Fe3 . Fe6 . O100 . 145.18(19) yes Fe8 . Fe6 . O100 . 152.6(2) yes O7 . Fe6 . O100 . 175.1(3) yes Fe3 . Fe6 . O151 . 124.32(17) yes Fe8 . Fe6 . O151 . 64.52(17) yes O7 . Fe6 . O151 . 95.6(2) yes O100 . Fe6 . O151 . 89.0(2) yes Fe3 . Fe6 . O158 . 78.94(13) yes Fe8 . Fe6 . O158 . 83.67(13) yes O7 . Fe6 . O158 . 90.4(2) yes O100 . Fe6 . O158 . 90.8(2) yes O151 . Fe6 . O158 . 92.8(2) yes Fe3 . Fe6 . N5 . 59.47(19) yes Fe8 . Fe6 . N5 . 119.32(19) yes O7 . Fe6 . N5 . 88.9(2) yes O100 . Fe6 . N5 . 86.5(3) yes O151 . Fe6 . N5 . 174.3(2) yes Fe3 . Fe6 . N159 . 103.3(2) yes Fe8 . Fe6 . N159 . 101.5(2) yes O7 . Fe6 . N159 . 93.8(3) yes O100 . Fe6 . N159 . 84.7(3) yes O151 . Fe6 . N159 . 89.7(3) yes O158 . Fe6 . N5 . 83.7(2) yes O158 . Fe6 . N159 . 174.9(2) yes N5 . Fe6 . N159 . 93.5(3) yes Fe3 . Fe8 . Fe6 . 59.89(4) yes Fe3 . Fe8 . O7 . 31.19(15) yes Fe6 . Fe8 . O7 . 31.91(15) yes Fe3 . Fe8 . O9 . 85.50(14) yes Fe6 . Fe8 . O9 . 79.25(14) yes O7 . Fe8 . O9 . 91.6(2) yes Fe3 . Fe8 . O10 . 154.42(18) yes Fe6 . Fe8 . O10 . 144.02(18) yes O7 . Fe8 . O10 . 174.2(2) yes O9 . Fe8 . O10 . 90.9(2) yes Fe3 . Fe8 . O55 . 64.94(17) yes Fe6 . Fe8 . O55 . 124.60(17) yes O7 . Fe8 . O55 . 95.2(2) yes O9 . Fe8 . O55 . 92.2(2) yes O10 . Fe8 . O55 . 90.0(2) yes Fe3 . Fe8 . N150 . 118.22(19) yes Fe6 . Fe8 . N150 . 58.56(18) yes O7 . Fe8 . N150 . 87.9(2) yes O9 . Fe8 . N150 . 88.3(2) yes O10 . Fe8 . N150 . 86.9(3) yes Fe3 . Fe8 . N152 . 99.30(18) yes Fe6 . Fe8 . N152 . 103.5(2) yes O7 . Fe8 . N152 . 92.8(2) yes O9 . Fe8 . N152 . 175.2(2) yes O10 . Fe8 . N152 . 84.6(3) yes O55 . Fe8 . N150 . 176.8(3) yes O55 . Fe8 . N152 . 89.4(3) yes N150 . Fe8 . N152 . 89.8(3) yes Fe34 . Fe31 . O30 . 154.7(2) yes Fe34 . Fe31 . O32 . 83.12(13) yes O30 . Fe31 . O32 . 87.0(2) yes Fe34 . Fe31 . O33 . 31.33(16) yes O30 . Fe31 . O33 . 172.0(3) yes O32 . Fe31 . O33 . 89.9(2) yes Fe34 . Fe31 . O70 . 65.10(15) yes O30 . Fe31 . O70 . 92.7(3) yes O32 . Fe31 . O70 . 94.4(2) yes O33 . Fe31 . O70 . 94.9(2) yes Fe34 . Fe31 . N116 . 118.15(19) yes O30 . Fe31 . N116 . 84.8(3) yes O32 . Fe31 . N116 . 89.2(2) yes O33 . Fe31 . N116 . 87.8(2) yes O70 . Fe31 . N116 . 175.5(3) yes Fe34 . Fe31 . N138 . 104.0(2) yes O30 . Fe31 . N138 . 87.1(3) yes O32 . Fe31 . N138 . 172.8(2) yes O33 . Fe31 . N138 . 95.5(3) yes O70 . Fe31 . N138 . 89.9(3) yes N116 . Fe31 . N138 . 86.3(3) yes Fe31 . Fe34 . Fe77 . 60.27(4) yes Fe31 . Fe34 . O33 . 31.45(16) yes Fe77 . Fe34 . O33 . 31.50(16) yes Fe31 . Fe34 . O35 . 81.02(12) yes Fe77 . Fe34 . O35 . 81.10(13) yes O33 . Fe34 . O35 . 89.2(2) yes Fe31 . Fe34 . O36 . 141.60(16) yes Fe77 . Fe34 . O36 . 152.10(18) yes O33 . Fe34 . O36 . 172.5(2) yes O35 . Fe34 . O36 . 86.0(2) yes Fe31 . Fe34 . O75 . 125.01(16) yes Fe77 . Fe34 . O75 . 64.98(16) yes O33 . Fe34 . O75 . 94.2(2) yes O35 . Fe34 . O75 . 95.7(2) yes O36 . Fe34 . O75 . 92.0(2) yes Fe31 . Fe34 . N69 . 58.52(19) yes Fe77 . Fe34 . N69 . 118.79(19) yes O33 . Fe34 . N69 . 88.7(2) yes O35 . Fe34 . N69 . 89.5(2) yes O36 . Fe34 . N69 . 85.5(2) yes Fe31 . Fe34 . N132 . 100.43(18) yes Fe77 . Fe34 . N132 . 106.53(19) yes O33 . Fe34 . N132 . 96.1(2) yes O35 . Fe34 . N132 . 172.0(2) yes O36 . Fe34 . N132 . 88.1(3) yes O75 . Fe34 . N69 . 174.1(3) yes O75 . Fe34 . N132 . 89.9(3) yes N69 . Fe34 . N132 . 84.6(3) yes Fe34 . Fe77 . O33 . 31.41(15) yes Fe34 . Fe77 . O78 . 82.11(13) yes O33 . Fe77 . O78 . 90.2(2) yes Fe34 . Fe77 . O79 . 141.51(17) yes O33 . Fe77 . O79 . 172.3(2) yes O78 . Fe77 . O79 . 84.9(2) yes Fe34 . Fe77 . O115 . 125.4(2) yes O33 . Fe77 . O115 . 94.6(2) yes O78 . Fe77 . O115 . 95.1(2) yes O79 . Fe77 . O115 . 91.7(3) yes Fe34 . Fe77 . N76 . 58.75(19) yes O33 . Fe77 . N76 . 88.8(2) yes O78 . Fe77 . N76 . 90.6(2) yes O79 . Fe77 . N76 . 85.5(3) yes O115 . Fe77 . N76 . 173.3(2) yes Fe34 . Fe77 . N126 . 100.4(2) yes O33 . Fe77 . N126 . 95.9(3) yes O78 . Fe77 . N126 . 171.9(2) yes O79 . Fe77 . N126 . 88.5(3) yes O115 . Fe77 . N126 . 89.7(2) yes N76 . Fe77 . N126 . 84.2(2) yes Fe3 . O2 . Fe1 . 134.8(2) yes Fe3 . O2 . H20 . 112.6 no Fe1 . O2 . H20 . 112.6 no Fe3 . O4 . N5 . 117.5(4) yes Fe8 . O7 . Fe6 . 115.8(3) yes Fe8 . O7 . Fe3 . 116.6(3) yes Fe6 . O7 . Fe3 . 117.8(3) yes Fe8 . O9 . Fe1 . 133.7(3) yes Fe8 . O9 . H90 . 113.1 no Fe1 . O9 . H90 . 113.1 no Fe8 . O10 . C11 . 126.2(6) yes Fe31 . O30 . C29 . 133.8(6) yes Fe31 . O32 . Fe1 . 135.6(2) yes Fe31 . O32 . H320 . 112.6 no Fe1 . O32 . H320 . 111.5 no Fe31 . O33 . Fe77 . 117.6(3) yes Fe31 . O33 . Fe34 . 117.2(3) yes Fe77 . O33 . Fe34 . 117.1(3) yes Fe34 . O35 . Fe1 . 136.1(2) yes Fe34 . O35 . H350 . 109.6 no Fe1 . O35 . H350 . 112.0 no Fe34 . O36 . C37 . 131.6(5) yes Fe3 . O51 . C50 . 131.8(5) yes Fe8 . O55 . N54 . 116.7(5) yes Fe31 . O70 . N69 . 117.0(5) yes Fe34 . O75 . N76 . 117.8(4) yes Fe77 . O78 . Fe1 . 134.7(3) yes Fe77 . O78 . H780 . 114.3 no Fe1 . O78 . H780 . 109.2 no Fe77 . O79 . C80 . 133.3(6) yes Fe6 . O100 . C99 . 132.4(6) yes Fe77 . O115 . N116 . 116.0(5) yes Fe6 . O151 . N150 . 116.0(4) yes Fe6 . O158 . Fe1 . 134.3(2) yes Fe6 . O158 . H1580 . 112.8 no Fe1 . O158 . H1580 . 112.8 no H1910 . O191 . H1911 . 109.0 no H1920 . O192 . H1921 . 102.8 no H1930 . O193 . H1931 . 103.8 no H1940 . O194 . H1941 . 94.1 no C197 . O195 . H1950 . 109.4 no H1960 . O196 . H1961 . 102.4 no Fe6 . N5 . O4 . 117.6(5) yes Fe6 . N5 . C102 . 126.5(6) yes O4 . N5 . C102 . 115.7(7) yes C17 . N18 . C19 . 111.8(9) yes C17 . N18 . C20 . 110.9(8) yes C19 . N18 . C20 . 110.8(9) yes C25 . N26 . C27 . 106.8(11) yes C25 . N26 . C144 . 116.8(11) yes C27 . N26 . C144 . 110.2(9) yes C39 . N40 . C41 . 112.4(8) yes C39 . N40 . C63 . 110.8(8) yes C41 . N40 . C63 . 110.9(8) yes C46 . N47 . C48 . 118.4(9) yes C46 . N47 . C62 . 107.2(9) yes C48 . N47 . C62 . 110.7(9) yes Fe3 . N54 . O55 . 117.6(5) yes Fe3 . N54 . C53 . 129.3(6) yes O55 . N54 . C53 . 113.1(7) yes Fe34 . N69 . O70 . 119.3(5) yes Fe34 . N69 . C68 . 126.2(5) yes O70 . N69 . C68 . 113.8(7) yes Fe77 . N76 . O75 . 117.6(5) yes Fe77 . N76 . C82 . 127.4(6) yes O75 . N76 . C82 . 114.3(6) yes C87 . N88 . C89 . 109.3(8) yes C87 . N88 . C90 . 114.1(8) yes C89 . N88 . C90 . 110.8(9) yes C95 . N96 . C97 . 119.4(9) yes C95 . N96 . C110 . 107.3(9) yes C97 . N96 . C110 . 110.4(8) yes Fe31 . N116 . O115 . 119.7(5) yes Fe31 . N116 . C117 . 127.6(7) yes O115 . N116 . C117 . 112.3(8) yes Fe77 . N126 . C127 . 122.5(6) yes Fe77 . N126 . C131 . 119.2(7) yes C127 . N126 . C131 . 118.3(8) yes Fe34 . N132 . C133 . 120.3(6) yes Fe34 . N132 . C137 . 124.1(6) yes C133 . N132 . C137 . 115.5(8) yes Fe31 . N138 . C139 . 124.0(8) yes Fe31 . N138 . C143 . 115.8(8) yes C139 . N138 . C143 . 120.1(10) yes Fe8 . N150 . O151 . 118.0(5) yes Fe8 . N150 . C149 . 124.8(6) yes O151 . N150 . C149 . 116.9(7) yes Fe8 . N152 . C153 . 118.2(7) yes Fe8 . N152 . C157 . 122.8(6) yes C153 . N152 . C157 . 119.0(8) yes Fe6 . N159 . C160 . 123.1(6) yes Fe6 . N159 . C164 . 119.7(7) yes C160 . N159 . C164 . 117.1(9) yes Fe3 . N165 . C166 . 119.6(6) yes Fe3 . N165 . C170 . 121.6(7) yes C166 . N165 . C170 . 118.7(9) yes O10 . C11 . C12 . 125.1(8) yes O10 . C11 . C16 . 116.4(8) yes C12 . C11 . C16 . 118.4(8) yes C11 . C12 . C13 . 118.6(9) yes C11 . C12 . C149 . 123.8(8) yes C13 . C12 . C149 . 117.5(9) yes C12 . C13 . C14 . 122.0(10) yes C12 . C13 . H131 . 119.0 no C14 . C13 . H131 . 119.0 no C13 . C14 . C15 . 118.5(9) yes C13 . C14 . C145 . 120.2(11) yes C15 . C14 . C145 . 121.3(10) yes C14 . C15 . C16 . 123.2(10) yes C14 . C15 . H151 . 118.4 no C16 . C15 . H151 . 118.4 no C11 . C16 . C15 . 119.1(9) yes C11 . C16 . C17 . 118.3(8) yes C15 . C16 . C17 . 122.7(9) yes N18 . C17 . C16 . 109.5(8) yes N18 . C17 . H171 . 109.4 no C16 . C17 . H171 . 109.5 no N18 . C17 . H172 . 109.5 no C16 . C17 . H172 . 109.5 no H171 . C17 . H172 . 109.5 no N18 . C19 . H191 . 109.4 no N18 . C19 . H192 . 109.5 no H191 . C19 . H192 . 109.5 no N18 . C19 . H193 . 109.5 no H191 . C19 . H193 . 109.5 no H192 . C19 . H193 . 109.5 no N18 . C20 . C21 . 113.2(10) yes N18 . C20 . H201 . 108.6 no C21 . C20 . H201 . 108.5 no N18 . C20 . H202 . 108.5 no C21 . C20 . H202 . 108.5 no H201 . C20 . H202 . 109.5 no C20 . C21 . C22 . 111.7(10) yes C20 . C21 . H211 . 108.9 no C22 . C21 . H211 . 108.9 no C20 . C21 . H212 . 108.9 no C22 . C21 . H212 . 109.0 no H211 . C21 . H212 . 109.5 no C21 . C22 . C23 . 115.1(12) yes C21 . C22 . H221 . 108.0 no C23 . C22 . H221 . 108.1 no C21 . C22 . H222 . 108.1 no C23 . C22 . H222 . 108.1 no H221 . C22 . H222 . 109.5 no C22 . C23 . C24 . 117.3(12) yes C22 . C23 . H231 . 107.5 no C24 . C23 . H231 . 107.4 no C22 . C23 . H232 . 107.5 no C24 . C23 . H232 . 107.5 no H231 . C23 . H232 . 109.5 no C23 . C24 . C25 . 111.6(11) yes C23 . C24 . H241 . 108.9 no C25 . C24 . H241 . 108.9 no C23 . C24 . H242 . 109.0 no C25 . C24 . H242 . 109.0 no H241 . C24 . H242 . 109.5 no C24 . C25 . N26 . 112.4(12) yes C24 . C25 . H251 . 108.7 no N26 . C25 . H251 . 108.8 no C24 . C25 . H252 . 108.7 no N26 . C25 . H252 . 108.8 no H251 . C25 . H252 . 109.5 no N26 . C27 . C28 . 110.4(11) yes N26 . C27 . H271 . 109.3 no C28 . C27 . H271 . 109.2 no N26 . C27 . H272 . 109.2 no C28 . C27 . H272 . 109.2 no H271 . C27 . H272 . 109.5 no C27 . C28 . C29 . 116.5(9) yes C27 . C28 . C121 . 124.5(10) yes C29 . C28 . C121 . 118.9(12) yes C28 . C29 . O30 . 116.6(10) yes C28 . C29 . C118 . 120.4(9) yes O30 . C29 . C118 . 122.9(8) yes O36 . C37 . C38 . 117.4(7) yes O36 . C37 . C67 . 124.2(7) yes C38 . C37 . C67 . 118.4(8) yes C37 . C38 . C39 . 116.6(8) yes C37 . C38 . C64 . 120.1(8) yes C39 . C38 . C64 . 123.0(8) yes N40 . C39 . C38 . 111.2(7) yes N40 . C39 . H391 . 109.1 no C38 . C39 . H391 . 109.1 no N40 . C39 . H392 . 109.0 no C38 . C39 . H392 . 109.0 no H391 . C39 . H392 . 109.5 no N40 . C41 . C42 . 110.7(8) yes N40 . C41 . H411 . 109.1 no C42 . C41 . H411 . 109.2 no N40 . C41 . H412 . 109.2 no C42 . C41 . H412 . 109.2 no H411 . C41 . H412 . 109.5 no C41 . C42 . C43 . 109.5(9) yes C41 . C42 . H421 . 109.5 no C43 . C42 . H421 . 109.5 no C41 . C42 . H422 . 109.5 no C43 . C42 . H422 . 109.4 no H421 . C42 . H422 . 109.5 no C42 . C43 . C44 . 111.1(9) yes C42 . C43 . H431 . 109.0 no C44 . C43 . H431 . 109.0 no C42 . C43 . H432 . 109.1 no C44 . C43 . H432 . 109.1 no H431 . C43 . H432 . 109.5 no C43 . C44 . C45 . 112.0(9) yes C43 . C44 . H441 . 108.9 no C45 . C44 . H441 . 108.8 no C43 . C44 . H442 . 108.8 no C45 . C44 . H442 . 108.9 no H441 . C44 . H442 . 109.5 no C44 . C45 . C46 . 115.4(10) yes C44 . C45 . H451 . 108.1 no C46 . C45 . H451 . 108.1 no C44 . C45 . H452 . 107.9 no C46 . C45 . H452 . 107.9 no H451 . C45 . H452 . 109.5 no C45 . C46 . N47 . 115.1(9) yes C45 . C46 . H461 . 108.1 no N47 . C46 . H461 . 108.1 no C45 . C46 . H462 . 107.9 no N47 . C46 . H462 . 108.0 no H461 . C46 . H462 . 109.5 no N47 . C48 . C49 . 114.3(9) yes N47 . C48 . H481 . 108.2 no C49 . C48 . H481 . 108.3 no N47 . C48 . H482 . 108.3 no C49 . C48 . H482 . 108.3 no H481 . C48 . H482 . 109.5 no C48 . C49 . C50 . 121.2(10) yes C48 . C49 . C58 . 118.7(10) yes C50 . C49 . C58 . 120.0(11) yes C49 . C50 . O51 . 117.4(9) yes C49 . C50 . C52 . 119.9(9) yes O51 . C50 . C52 . 122.6(8) yes C50 . C52 . C53 . 124.6(8) yes C50 . C52 . C56 . 118.8(10) yes C53 . C52 . C56 . 116.6(10) yes C52 . C53 . N54 . 121.7(9) yes C52 . C53 . H531 . 119.2 no N54 . C53 . H531 . 119.1 no C52 . C56 . C57 . 121.9(12) yes C52 . C56 . H561 . 119.1 no C57 . C56 . H561 . 119.1 no C56 . C57 . C58 . 120.0(11) yes C56 . C57 . C59 . 120.8(13) yes C58 . C57 . C59 . 118.4(12) yes C57 . C58 . C49 . 119.3(11) yes C57 . C58 . H581 . 120.3 no C49 . C58 . H581 . 120.3 no C57 . C59 . C60 . 104.5(12) yes C57 . C59 . C61 . 113.3(13) yes C60 . C59 . C61 . 106.3(16) yes C57 . C59 . C198 . 111.6(12) yes C60 . C59 . C198 . 111.9(13) yes C61 . C59 . C198 . 109.2(13) yes C59 . C60 . H601 . 109.5 no C59 . C60 . H602 . 109.5 no H601 . C60 . H602 . 109.5 no C59 . C60 . H603 . 109.4 no H601 . C60 . H603 . 109.5 no H602 . C60 . H603 . 109.5 no C59 . C61 . H611 . 109.5 no C59 . C61 . H612 . 109.4 no H611 . C61 . H612 . 109.5 no C59 . C61 . H613 . 109.5 no H611 . C61 . H613 . 109.5 no H612 . C61 . H613 . 109.5 no N47 . C62 . H621 . 109.4 no N47 . C62 . H622 . 109.5 no H621 . C62 . H622 . 109.5 no N47 . C62 . H623 . 109.5 no H621 . C62 . H623 . 109.5 no H622 . C62 . H623 . 109.5 no N40 . C63 . H631 . 109.4 no N40 . C63 . H632 . 109.5 no H631 . C63 . H632 . 109.5 no N40 . C63 . H633 . 109.5 no H631 . C63 . H633 . 109.5 no H632 . C63 . H633 . 109.5 no C38 . C64 . C65 . 122.3(8) yes C38 . C64 . H641 . 118.8 no C65 . C64 . H641 . 118.8 no C64 . C65 . C66 . 116.9(9) yes C64 . C65 . C71 . 119.0(9) yes C66 . C65 . C71 . 124.1(10) yes C65 . C66 . C67 . 122.6(9) yes C65 . C66 . H661 . 118.7 no C67 . C66 . H661 . 118.7 no C66 . C67 . C37 . 119.7(8) yes C66 . C67 . C68 . 116.7(8) yes C37 . C67 . C68 . 123.1(8) yes C67 . C68 . N69 . 123.6(8) yes C67 . C68 . H681 . 118.2 no N69 . C68 . H681 . 118.2 no C65 . C71 . C72 . 112.2(10) yes C65 . C71 . C73 . 109.4(10) yes C72 . C71 . C73 . 109.2(12) yes C65 . C71 . C74 . 109.8(11) yes C72 . C71 . C74 . 109.3(12) yes C73 . C71 . C74 . 106.7(13) yes C71 . C72 . H721 . 109.4 no C71 . C72 . H722 . 109.5 no H721 . C72 . H722 . 109.5 no C71 . C72 . H723 . 109.5 no H721 . C72 . H723 . 109.5 no H722 . C72 . H723 . 109.5 no C71 . C73 . H731 . 109.5 no C71 . C73 . H732 . 109.4 no H731 . C73 . H732 . 109.5 no C71 . C73 . H733 . 109.5 no H731 . C73 . H733 . 109.5 no H732 . C73 . H733 . 109.5 no C71 . C74 . H741 . 109.5 no C71 . C74 . H742 . 109.4 no H741 . C74 . H742 . 109.5 no C71 . C74 . H743 . 109.5 no H741 . C74 . H743 . 109.5 no H742 . C74 . H743 . 109.5 no O79 . C80 . C81 . 124.1(8) yes O79 . C80 . C86 . 117.0(8) yes C81 . C80 . C86 . 118.8(8) yes C80 . C81 . C82 . 124.0(8) yes C80 . C81 . C83 . 119.8(9) yes C82 . C81 . C83 . 116.3(8) yes C81 . C82 . N76 . 122.7(8) yes C81 . C82 . H821 . 118.6 no N76 . C82 . H821 . 118.6 no C81 . C83 . C84 . 121.4(9) yes C81 . C83 . H831 . 119.3 no C84 . C83 . H831 . 119.3 no C83 . C84 . C85 . 119.0(9) yes C83 . C84 . C111 . 120.5(10) yes C85 . C84 . C111 . 120.5(10) yes C84 . C85 . C86 . 122.4(10) yes C84 . C85 . H851 . 118.8 no C86 . C85 . H851 . 118.8 no C80 . C86 . C85 . 118.6(9) yes C80 . C86 . C87 . 117.7(8) yes C85 . C86 . C87 . 123.7(9) yes N88 . C87 . C86 . 110.3(7) yes N88 . C87 . H871 . 109.3 no C86 . C87 . H871 . 109.3 no N88 . C87 . H872 . 109.2 no C86 . C87 . H872 . 109.3 no H871 . C87 . H872 . 109.5 no N88 . C89 . H891 . 109.4 no N88 . C89 . H892 . 109.5 no H891 . C89 . H892 . 109.5 no N88 . C89 . H893 . 109.5 no H891 . C89 . H893 . 109.5 no H892 . C89 . H893 . 109.5 no N88 . C90 . C91 . 111.3(8) yes N88 . C90 . H901 . 109.0 no C91 . C90 . H901 . 109.0 no N88 . C90 . H902 . 109.0 no C91 . C90 . H902 . 109.0 no H901 . C90 . H902 . 109.5 no C90 . C91 . C92 . 112.4(9) yes C90 . C91 . H911 . 108.7 no C92 . C91 . H911 . 108.8 no C90 . C91 . H912 . 108.7 no C92 . C91 . H912 . 108.7 no H911 . C91 . H912 . 109.5 no C91 . C92 . C93 . 114.5(9) yes C91 . C92 . H921 . 122.8 no C93 . C92 . H921 . 122.7 no C92 . C93 . C94 . 113.3(9) yes C92 . C93 . H931 . 123.3 no C94 . C93 . H931 . 123.4 no C93 . C94 . C95 . 115.2(9) yes C93 . C94 . H941 . 108.0 no C95 . C94 . H941 . 108.0 no C93 . C94 . H942 . 108.0 no C95 . C94 . H942 . 108.1 no H941 . C94 . H942 . 109.5 no N96 . C95 . C94 . 113.1(10) yes N96 . C95 . H951 . 108.6 no C94 . C95 . H951 . 108.5 no N96 . C95 . H952 . 108.5 no C94 . C95 . H952 . 108.6 no H951 . C95 . H952 . 109.5 no N96 . C97 . C98 . 114.8(8) yes N96 . C97 . H971 . 108.1 no C98 . C97 . H971 . 108.1 no N96 . C97 . H972 . 108.1 no C98 . C97 . H972 . 108.1 no H971 . C97 . H972 . 109.5 no C97 . C98 . C99 . 118.8(9) yes C97 . C98 . C105 . 120.6(9) yes C99 . C98 . C105 . 120.6(11) yes C98 . C99 . O100 . 117.4(9) yes C98 . C99 . C101 . 120.0(9) yes O100 . C99 . C101 . 122.5(8) yes C99 . C101 . C102 . 124.5(9) yes C99 . C101 . C103 . 118.2(9) yes C102 . C101 . C103 . 117.2(9) yes C101 . C102 . N5 . 125.8(9) yes C101 . C102 . H1021 . 117.1 no N5 . C102 . H1021 . 117.1 no C101 . C103 . C104 . 123.1(11) yes C101 . C103 . H1031 . 118.4 no C104 . C103 . H1031 . 118.4 no C103 . C104 . C105 . 117.4(10) yes C103 . C104 . C106 . 119.3(11) yes C105 . C104 . C106 . 123.1(10) yes C104 . C105 . C98 . 120.7(10) yes C104 . C105 . H1051 . 119.7 no C98 . C105 . H1051 . 119.7 no C104 . C106 . C107 . 108.9(12) yes C104 . C106 . C108 . 108.1(10) yes C107 . C106 . C108 . 111.6(12) yes C104 . C106 . C109 . 106.6(11) yes C107 . C106 . C109 . 106.2(13) yes C108 . C106 . C109 . 115.2(15) yes C106 . C107 . H1071 . 109.5 no C106 . C107 . H1072 . 109.4 no H1071 . C107 . H1072 . 109.5 no C106 . C107 . H1073 . 109.5 no H1071 . C107 . H1073 . 109.5 no H1072 . C107 . H1073 . 109.5 no C106 . C108 . H1081 . 109.5 no C106 . C108 . H1082 . 109.4 no H1081 . C108 . H1082 . 109.5 no C106 . C108 . H1083 . 109.5 no H1081 . C108 . H1083 . 109.5 no H1082 . C108 . H1083 . 109.5 no C106 . C109 . H1091 . 109.5 no C106 . C109 . H1092 . 109.4 no H1091 . C109 . H1092 . 109.5 no C106 . C109 . H1093 . 109.5 no H1091 . C109 . H1093 . 109.5 no H1092 . C109 . H1093 . 109.5 no N96 . C110 . H1101 . 109.5 no N96 . C110 . H1102 . 109.5 no H1101 . C110 . H1102 . 109.5 no N96 . C110 . H1103 . 109.4 no H1101 . C110 . H1103 . 109.5 no H1102 . C110 . H1103 . 109.5 no C84 . C111 . C112 . 112.9(10) yes C84 . C111 . C113 . 108.4(12) yes C112 . C111 . C113 . 110.4(14) yes C84 . C111 . C114 . 108.0(11) yes C112 . C111 . C114 . 111.6(15) yes C113 . C111 . C114 . 105.3(14) yes C111 . C112 . H1121 . 109.5 no C111 . C112 . H1122 . 109.6 no H1121 . C112 . H1122 . 109.5 no C111 . C112 . H1123 . 109.3 no H1121 . C112 . H1123 . 109.5 no H1122 . C112 . H1123 . 109.5 no C111 . C113 . H1131 . 109.5 no C111 . C113 . H1132 . 109.4 no H1131 . C113 . H1132 . 109.5 no C111 . C113 . H1133 . 109.5 no H1131 . C113 . H1133 . 109.5 no H1132 . C113 . H1133 . 109.5 no C111 . C114 . H1141 . 109.5 no C111 . C114 . H1142 . 109.4 no H1141 . C114 . H1142 . 109.5 no C111 . C114 . H1143 . 109.5 no H1141 . C114 . H1143 . 109.5 no H1142 . C114 . H1143 . 109.5 no N116 . C117 . C118 . 123.4(9) yes N116 . C117 . H1171 . 118.3 no C118 . C117 . H1171 . 118.3 no C117 . C118 . C29 . 124.0(8) yes C117 . C118 . C119 . 118.8(10) yes C29 . C118 . C119 . 117.3(10) yes C118 . C119 . C120 . 125.4(12) yes C118 . C119 . H1191 . 117.3 no C120 . C119 . H1191 . 117.3 no C119 . C120 . C121 . 114.4(10) yes C119 . C120 . C122 . 125.1(13) yes C121 . C120 . C122 . 120.4(12) yes C120 . C121 . C28 . 123.7(11) yes C120 . C121 . H1211 . 118.2 no C28 . C121 . H1211 . 118.2 no C120 . C122 . C123 . 109.9(11) yes C120 . C122 . C124 . 109.8(13) yes C123 . C122 . C124 . 102.2(12) yes C120 . C122 . C125 . 109.5(11) yes C123 . C122 . C125 . 108.1(17) yes C124 . C122 . C125 . 117.0(15) yes C122 . C123 . H1231 . 109.4 no C122 . C123 . H1232 . 109.4 no H1231 . C123 . H1232 . 109.5 no C122 . C123 . H1233 . 109.5 no H1231 . C123 . H1233 . 109.5 no H1232 . C123 . H1233 . 109.5 no C122 . C124 . H1241 . 109.5 no C122 . C124 . H1242 . 109.5 no H1241 . C124 . H1242 . 109.5 no C122 . C124 . H1243 . 109.5 no H1241 . C124 . H1243 . 109.5 no H1242 . C124 . H1243 . 109.5 no C122 . C125 . H1251 . 109.5 no C122 . C125 . H1252 . 109.5 no H1251 . C125 . H1252 . 109.5 no C122 . C125 . H1253 . 109.4 no H1251 . C125 . H1253 . 109.5 no H1252 . C125 . H1253 . 109.5 no N126 . C127 . C128 . 123.1(10) yes N126 . C127 . H1271 . 118.5 no C128 . C127 . H1271 . 118.4 no C127 . C128 . C129 . 120.2(11) yes C127 . C128 . H1281 . 119.9 no C129 . C128 . H1281 . 119.9 no C128 . C129 . C130 . 119.3(10) yes C128 . C129 . H1291 . 120.3 no C130 . C129 . H1291 . 120.4 no C129 . C130 . C131 . 118.4(10) yes C129 . C130 . H1301 . 120.8 no C131 . C130 . H1301 . 120.8 no C130 . C131 . N126 . 120.6(10) yes C130 . C131 . H1311 . 119.7 no N126 . C131 . H1311 . 119.7 no N132 . C133 . C134 . 123.5(10) yes N132 . C133 . H1331 . 118.2 no C134 . C133 . H1331 . 118.3 no C133 . C134 . C135 . 120.6(10) yes C133 . C134 . H1341 . 119.7 no C135 . C134 . H1341 . 119.7 no C134 . C135 . C136 . 117.8(10) yes C134 . C135 . H1351 . 121.1 no C136 . C135 . H1351 . 121.1 no C135 . C136 . C137 . 118.1(10) yes C135 . C136 . H1361 . 120.9 no C137 . C136 . H1361 . 121.0 no C136 . C137 . N132 . 124.3(9) yes C136 . C137 . H1371 . 117.8 no N132 . C137 . H1371 . 117.8 no N138 . C139 . C140 . 120.5(12) yes N138 . C139 . H1391 . 119.7 no C140 . C139 . H1391 . 119.8 no C139 . C140 . C141 . 120.6(12) yes C139 . C140 . H1401 . 119.7 no C141 . C140 . H1401 . 119.7 no C140 . C141 . C142 . 118.1(13) yes C140 . C141 . H1411 . 121.0 no C142 . C141 . H1411 . 121.0 no C141 . C142 . C143 . 117.5(14) yes C141 . C142 . H1421 . 121.2 no C143 . C142 . H1421 . 121.3 no N138 . C143 . C142 . 123.0(13) yes N138 . C143 . H1431 . 118.5 no C142 . C143 . H1431 . 118.5 no N26 . C144 . H1441 . 119.9 no N26 . C144 . H1442 . 120.1 no H1441 . C144 . H1442 . 120.0 no C14 . C145 . C146 . 112.8(10) yes C14 . C145 . C147 . 109.4(11) yes C146 . C145 . C147 . 118.3(15) yes C14 . C145 . C148 . 108.5(13) yes C146 . C145 . C148 . 103.1(15) yes C147 . C145 . C148 . 103.8(12) yes C145 . C146 . H1461 . 109.5 no C145 . C146 . H1462 . 109.5 no H1461 . C146 . H1462 . 109.5 no C145 . C146 . H1463 . 109.4 no H1461 . C146 . H1463 . 109.5 no H1462 . C146 . H1463 . 109.5 no C145 . C147 . H1471 . 109.5 no C145 . C147 . H1472 . 109.4 no H1471 . C147 . H1472 . 109.5 no C145 . C147 . H1473 . 109.4 no H1471 . C147 . H1473 . 109.5 no H1472 . C147 . H1473 . 109.5 no C145 . C148 . H1481 . 109.6 no C145 . C148 . H1482 . 109.4 no H1481 . C148 . H1482 . 109.5 no C145 . C148 . H1483 . 109.4 no H1481 . C148 . H1483 . 109.5 no H1482 . C148 . H1483 . 109.5 no C12 . C149 . N150 . 124.4(8) yes C12 . C149 . H1491 . 117.8 no N150 . C149 . H1491 . 117.8 no N152 . C153 . C154 . 123.7(11) yes N152 . C153 . H1531 . 118.1 no C154 . C153 . H1531 . 118.2 no C153 . C154 . C155 . 118.7(12) yes C153 . C154 . H1541 . 120.7 no C155 . C154 . H1541 . 120.6 no C154 . C155 . C156 . 119.8(10) yes C154 . C155 . H1551 . 120.2 no C156 . C155 . H1551 . 120.1 no C155 . C156 . C157 . 116.7(11) yes C155 . C156 . H1561 . 121.6 no C157 . C156 . H1561 . 121.6 no C156 . C157 . N152 . 122.1(10) yes C156 . C157 . H1571 . 118.9 no N152 . C157 . H1571 . 118.9 no N159 . C160 . C161 . 120.2(10) yes N159 . C160 . H1601 . 120.0 no C161 . C160 . H1601 . 119.8 no C160 . C161 . C162 . 121.4(12) yes C160 . C161 . H1611 . 119.4 no C162 . C161 . H1611 . 119.2 no C161 . C162 . C163 . 118.2(11) yes C161 . C162 . H1621 . 120.9 no C163 . C162 . H1621 . 120.9 no C162 . C163 . C164 . 119.5(12) yes C162 . C163 . H1631 . 120.2 no C164 . C163 . H1631 . 120.2 no C163 . C164 . N159 . 123.6(11) yes C163 . C164 . H1641 . 118.2 no N159 . C164 . H1641 . 118.2 no N165 . C166 . C167 . 123.8(10) yes N165 . C166 . H1661 . 118.1 no C167 . C166 . H1661 . 118.1 no C166 . C167 . C168 . 116.8(12) yes C166 . C167 . H1671 . 121.6 no C168 . C167 . H1671 . 121.7 no C167 . C168 . C169 . 119.6(11) yes C167 . C168 . H1681 . 120.2 no C169 . C168 . H1681 . 120.3 no C168 . C169 . C170 . 121.3(11) yes C168 . C169 . H1691 . 119.3 no C170 . C169 . H1691 . 119.4 no C169 . C170 . N165 . 119.5(11) yes C169 . C170 . H1701 . 120.3 no N165 . C170 . H1701 . 120.2 no O195 . C197 . H1971 . 109.4 no O195 . C197 . H1972 . 109.6 no H1971 . C197 . H1972 . 109.5 no O195 . C197 . H1973 . 109.5 no H1971 . C197 . H1973 . 109.5 no H1972 . C197 . H1973 . 109.5 no C59 . C198 . H1981 . 109.5 no C59 . C198 . H1982 . 109.4 no H1981 . C198 . H1982 . 109.5 no C59 . C198 . H1983 . 109.5 no H1981 . C198 . H1983 . 109.5 no H1982 . C198 . H1983 . 109.5 no F171 . B172 . F173 . 109.5(19) yes F171 . B172 . F174 . 110.6(19) yes F173 . B172 . F174 . 108.8(20) yes F171 . B172 . F175 . 106.4(19) yes F173 . B172 . F175 . 112.8(19) yes F174 . B172 . F175 . 108.7(19) yes F176 . B177 . F178 . 111(2) yes F176 . B177 . F179 . 115(2) yes F178 . B177 . F179 . 109(2) yes F176 . B177 . F180 . 112(2) yes F178 . B177 . F180 . 101.9(20) yes F179 . B177 . F180 . 108(2) yes F181 . B182 . F183 . 108.6(8) yes F181 . B182 . F184 . 109.4(8) yes F183 . B182 . F184 . 110.3(8) yes F181 . B182 . F185 . 109.9(8) yes F183 . B182 . F185 . 109.9(8) yes F184 . B182 . F185 . 108.8(8) yes F186 . B187 . F188 . 106(3) yes F186 . B187 . F189 . 95(3) yes F188 . B187 . F189 . 124(4) yes F186 . B187 . F190 . 107(3) yes F188 . B187 . F190 . 116(4) yes F189 . B187 . F190 . 106(4) yes