# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? #looking for refcif _publ_contact_author_name 'Alessandro Prescimone' _publ_requested_coeditor_name A.Prescimone@ed.ac.uk _publ_contact_author_email ebrechin@staffmail.ed.ac.uk loop_ _publ_author_name 'K. Mason' 'J. Chang' 'A. Prescimone' 'E. Garlatti' 'S. Carretta' 'P. A. Tasker' ; E.K.Brechin ; # 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 # Attachment 'web_deposit_cif_file_1_KevinMason_1326898489.pt1006.cif' data_pt1006 _database_code_depnum_ccdc_archive 'CCDC 863633' #TrackingRef 'web_deposit_cif_file_1_KevinMason_1326898489.pt1006.cif' _audit_creation_date 11-06-29 _audit_creation_method CRYSTALS_ver_14.05 _oxford_structure_analysis_title 'pt1006 in R-3c' _chemical_name_systematic ? _chemical_melting_point ? _chemical_compound_source K.Mason _exptl_crystal_recrystallization_method ; Slow evaporation of a MeOH/Pyridine solution ; # SQUEEZE RESULTS (APPEND TO CIF) 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 1 0.000 0.000 0.000 31.5 0.0 2 0.500 0.000 0.000 65.8 3.1 3 1.000 0.000 0.128 621.6 143.8 4 0.000 0.000 0.250 708.1 137.6 5 0.000 0.000 0.372 622.7 138.8 6 0.500 0.000 0.500 66.1 2.2 7 0.000 0.000 0.500 31.5 0.7 8 0.000 0.000 0.628 621.4 134.5 9 0.000 0.000 0.750 708.1 137.3 10 0.000 0.000 0.872 622.8 139.1 11 0.667 0.333 0.083 703.1 136.8 12 0.667 0.333 0.583 703.2 137.0 13 0.884 0.025 0.479 8.7 -0.3 14 0.140 0.025 0.979 8.7 -0.5 15 0.667 0.334 0.461 636.6 144.2 16 0.667 0.334 0.961 636.6 134.7 17 0.833 0.168 0.167 59.7 1.8 18 0.140 0.115 0.479 8.8 -0.3 19 0.336 0.168 0.667 59.4 2.7 20 0.975 0.116 0.979 8.7 -0.6 21 0.336 0.167 0.167 59.6 1.8 22 0.832 0.167 0.667 59.8 2.7 23 0.116 0.140 0.020 8.8 -0.5 24 0.025 0.140 0.520 8.7 -0.5 25 0.667 0.334 0.206 638.6 138.7 26 0.667 0.334 0.705 638.7 138.2 27 0.551 0.193 0.313 9.4 -0.6 28 0.642 0.193 0.813 9.3 -0.3 29 0.691 0.218 0.354 9.1 -0.4 30 0.526 0.218 0.854 9.3 -0.4 31 0.167 0.336 0.333 60.0 2.5 32 0.168 0.335 0.833 59.7 1.7 33 0.667 0.333 0.333 29.5 0.0 34 0.667 0.333 0.833 29.4 0.7 35 0.526 0.308 0.354 9.1 -0.5 36 0.782 0.309 0.854 9.1 -0.4 37 0.333 0.667 0.417 703.1 136.9 38 0.333 0.667 0.917 703.2 136.9 39 0.807 0.358 0.313 9.3 -0.6 40 0.551 0.358 0.813 9.3 -0.4 41 0.334 0.667 0.294 637.9 134.4 42 0.334 0.667 0.795 638.1 143.8 43 0.642 0.449 0.313 9.3 -0.6 44 0.499 0.501 0.501 63.8 1.9 45 0.807 0.449 0.813 9.4 -0.4 46 1.002 0.502 1.001 64.5 2.8 47 0.498 0.501 0.001 63.8 2.7 48 1.002 0.501 0.501 64.3 1.9 49 0.782 0.474 0.354 9.3 -0.5 50 0.691 0.474 0.854 9.1 -0.5 51 0.333 0.667 0.039 634.8 138.1 52 0.333 0.667 0.539 634.8 138.5 53 0.309 0.526 0.146 9.1 -0.3 54 0.218 0.526 0.646 9.3 -0.5 55 0.193 0.551 0.187 9.4 -0.4 56 0.358 0.551 0.687 9.2 -0.4 57 0.833 0.667 0.167 57.7 1.6 58 0.833 0.667 0.667 57.9 2.4 59 0.333 0.667 0.167 29.5 0.7 60 0.333 0.667 0.667 29.5 0.0 61 0.449 0.642 0.187 9.2 -0.4 62 0.193 0.642 0.687 9.3 -0.5 63 0.218 0.691 0.146 9.1 -0.4 64 0.474 0.691 0.646 9.1 -0.6 65 0.474 0.782 0.146 9.3 -0.4 66 0.667 0.833 0.333 58.2 2.3 67 0.309 0.782 0.646 9.1 -0.6 68 0.167 0.833 0.833 58.4 1.6 69 0.167 0.833 0.333 58.4 2.4 70 0.667 0.833 0.833 58.3 1.5 71 0.358 0.807 0.187 9.3 -0.5 72 0.449 0.807 0.687 9.4 -0.5 73 0.975 0.860 0.479 8.7 -0.3 74 0.884 0.860 0.979 8.8 -0.5 75 0.025 0.884 0.020 8.8 -0.4 76 0.860 0.884 0.520 8.8 -0.4 77 0.860 0.975 0.020 8.8 -0.5 78 0.116 0.975 0.520 8.8 -0.4 _platon_squeeze_details ; This equates to 2981 e-/cell thus 165 e-/cluster that can be rationalised as 9MeOH (162 e-). ; _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 SQUEEZE procedure had to be used to treat the solvent region - see above - In particular 9MeOH molecule must be added to the general formulation of the cluster which therefore is: [Fe6O(OH)7(oxyme)3][BF4]3.4H2O.9MeOH Density, Formuale, Molecular weight, Mu and F(000) have all been modified accordingly. the OH on O(4) has an occupancy of 0.5: that H atom is basically shared between O(4) and its symmetry equivalent. one Tert-buthyl group is orientationally disordered over two positions Some methyl groups displayed high thermal motions and had to be refined isotropically. [BF4]- anions had to be restrained to be tetrahedral and those not on a special position had to be refined isotropically. Some solvent water molecules have an occupancy of 0.5 see the bottom part of the file for the full list of the applied restraints. #-------------------------------------------------------------- CHECKCIF OUTPUT: #-------------------------------------------------------------- 603_ALERT_4_B Unit Cell TOO large for VOID SEARCH in Structure ! 041_ALERT_1_G Calc. and Reported SumFormula Strings Differ ? 042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? 045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.33 Ratio 043_ALERT_1_B Check Reported Molecular Weight ................ 2833.11 044_ALERT_1_B Calculated and Reported Dx Differ .............. ? 051_ALERT_1_G Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 2.25 Perc. 068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... ? SQUEEZE procedure has been used to deal with parts of the solvent region see above for details. 201_ALERT_2_C Isotropic non-H Atoms in Main Residue(s) ....... 10 301_ALERT_3_B Note: Main Residue Disorder ................... 4.00 Perc. 302_ALERT_4_B Note: Anion/Solvent Disorder ................... 8.00 Perc. the OH on O(4) has an occupancy of 0.5: that H atom is basically shared between O(4) and its symmetry equivalent. one Tert-buthyl group is orientationally disordered over two positions Some methyl groups displayed high thermal motions and had to be refined isotropically. [BF4]- anions had to be restrained to be tetrahedral and those not on a special position had to be refined isotropically. Some solvent water molecules have an occupancy of 0.5 023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6].. 51.65 Deg. 027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............ 50.67 Deg. 911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.509 41 020_ALERT_3_G The value of Rint is greater than 0.12 ......... 0.13 082_ALERT_2_G High R1 Value .................................. 0.15 913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Probably due to the very large volume (due to a very long c axis) the crystal is very poorly diffracting at resolution higher than 1 angstrom. The data have therefore been cut up to that resolution - see below for details INTENSITY STATISTICS FOR DATASET # 1 pt1006.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.81 413 415 99.5 22.17 421.6 57.89 0.1075 0.0115 2.81 - 2.18 425 425 100.0 32.30 207.8 60.36 0.1297 0.0101 2.18 - 1.89 427 427 100.0 23.97 169.4 46.27 0.1093 0.0123 1.89 - 1.71 416 416 100.0 17.01 116.5 34.82 0.0883 0.0179 1.71 - 1.58 432 432 100.0 15.81 110.0 29.57 0.0944 0.0206 1.58 - 1.48 435 435 100.0 14.93 118.5 28.27 0.1018 0.0220 1.48 - 1.40 445 445 100.0 14.28 83.6 22.96 0.1155 0.0284 1.40 - 1.34 418 418 100.0 13.64 57.7 18.50 0.1258 0.0352 1.34 - 1.28 477 477 100.0 13.01 43.4 14.96 0.1428 0.0445 1.28 - 1.23 493 493 100.0 12.45 33.2 12.61 0.1649 0.0542 1.23 - 1.19 449 449 100.0 11.96 36.4 12.28 0.1720 0.0542 1.19 - 1.15 503 503 100.0 11.33 28.5 10.37 0.1978 0.0641 1.15 - 1.12 431 431 100.0 10.87 24.8 9.54 0.2095 0.0722 1.12 - 1.09 478 478 100.0 10.36 25.3 9.48 0.2118 0.0729 1.09 - 1.06 538 538 100.0 9.91 21.1 8.15 0.2362 0.0820 1.06 - 1.03 579 579 100.0 9.29 16.4 6.88 0.2580 0.0967 1.03 - 1.01 447 447 100.0 8.53 16.2 6.61 0.2693 0.1009 1.01 - 0.98 381 425 89.6 4.95 13.3 4.66 0.2631 0.1543 #----------------------------------------------------------------------------- 1.07 - 0.98 1769 1813 97.6 8.19 16.3 6.50 0.2570 0.1052 Inf - 0.98 8187 8233 99.4 14.01 81.5 21.09 0.1209 0.0259 Merged [A], lowest resolution = 22.41 Angstroms, 10038 outliers downweighted 413_ALERT_2_B Short Inter XH3 .. XHn H381 .. H672 .. 1.76 Ang. 417_ALERT_2_B Short Inter D-H..H-D H50 .. H510 .. 1.28 Ang. 414_ALERT_2_C Short Intra D-H..H-X H20 .. H472 .. 1.86 Ang. 420_ALERT_2_C D-H Without Acceptor O2 - H20 ... ? 414_ALERT_2_G Short Intra D-H..H-X H252 .. H690 .. 1.98 Ang. 414_ALERT_2_G Short Intra D-H..H-X H270 .. H462 .. 1.97 Ang. 415_ALERT_2_G Short Inter D-H..H-X H300 .. H683 .. 2.12 Ang. H atoms have ALL been placed geometrically 061_ALERT_4_B Tmax/Tmin Range Test RR' too Large ............. 0.31 795_ALERT_4_B C-Atom in CIF Coordinate List out of Sequence .. C36 062_ALERT_4_G Rescale T(min) & T(max) by ..................... 0.41 202_ALERT_3_G Isotropic non-H Atoms in Anion/Solvent ......... 6 220_ALERT_2_G Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.25 Ratio 241_ALERT_2_G Check High Ueq as Compared to Neighbors for C22 242_ALERT_2_G Check Low Ueq as Compared to Neighbors for N51 244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of B71 250_ALERT_2_G Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.31 341_ALERT_3_G Low Bond Precision on C-C Bonds (x 1000) Ang .. 15 360_ALERT_2_G Short C(sp3)-C(sp3) Bond C23 - C24 ... 1.41 Ang. 432_ALERT_2_G Short Inter X...Y Contact O1 .. C68 .. 2.97 Ang. 432_ALERT_2_G Short Inter X...Y Contact O5 .. C67 .. 2.93 Ang. 731_ALERT_1_G Bond Calc 1.386(15), Rep 1.385(6) ...... 2.50 su-Rat B74 -F75 1.555 1.555 731_ALERT_1_G Bond Calc 1.566(17), Rep 1.565(6) ...... 2.83 su-Rat C36 -C38 1.555 1.555 731_ALERT_1_G Bond Calc 1.561(17), Rep 1.560(6) ...... 2.83 su-Rat C36 -C1 1.555 1.555 796_ALERT_4_G O-Atom in CIF Coordinate List out of Sequence .. O1 No action taken ; #end of refcif _cell_length_a 26.5317(4) _cell_length_b 26.5317(4) _cell_length_c 101.306(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 61758.3(19) _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'R -3 c ' _symmetry_space_group_name_Hall '-R 3 2"c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/3,y+2/3,z+2/3 -x+1/3,-y+2/3,-z+2/3 x+2/3,y+1/3,z+1/3 -x+2/3,-y+1/3,-z+1/3 -y,x-y,z y,-x+y,-z -y+1/3,x-y+2/3,z+2/3 y+1/3,-x+y+2/3,-z+2/3 -y+2/3,x-y+1/3,z+1/3 y+2/3,-x+y+1/3,-z+1/3 -x+y,-x,z x-y,x,-z -x+y+1/3,-x+2/3,z+2/3 x-y+1/3,x+2/3,-z+2/3 -x+y+2/3,-x+1/3,z+1/3 x-y+2/3,x+1/3,-z+1/3 -x+y,y,z+1/2 x-y,-y,-z+1/2 -x+y+1/3,y+2/3,z+7/6 x-y+1/3,-y+2/3,-z+7/6 -x+y+2/3,y+1/3,z+5/6 x-y+2/3,-y+1/3,-z+5/6 x,x-y,z+1/2 -x,-x+y,-z+1/2 x+1/3,x-y+2/3,z+7/6 -x+1/3,-x+y+2/3,-z+7/6 x+2/3,x-y+1/3,z+5/6 -x+2/3,-x+y+1/3,-z+5/6 -y,-x,z+1/2 y,x,-z+1/2 -y+1/3,-x+2/3,z+7/6 y+1/3,x+2/3,-z+7/6 -y+2/3,-x+1/3,z+5/6 y+2/3,x+1/3,-z+5/6 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' B 0.0090 0.0039 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 0.0311 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' F 0.0727 0.0534 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 -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' _cell_formula_units_Z 18 # Given Formula = C111 H213 B3 F12 Fe6 N12 O33.50 # Dc = 1.38 Fooo = 23802.00 Mu = 57.27 M = 1423.73 # Found Formula = C102 H169 B2.67 F10.67 Fe6 N12 O24 # Dc = 1.22 FOOO = 23802.00 Mu = 55.98 M = 1257.04 _chemical_formula_sum 'C111 H195 B3 F12 Fe6 N12 O33' _chemical_formula_moiety '[Fe6O(OH)7(oxime)3][BF4]3.4H2O.9MeOH' _chemical_formula_weight 2821.28 _cell_measurement_temperature 100.0 _cell_measurement_reflns_used 29047 _cell_measurement_theta_min 1.9699 _cell_measurement_theta_max 51.6473 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_min 0.160 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_max 0.270 _exptl_crystal_density_diffrn 1.37 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 26783 _exptl_absorpt_coefficient_mu 5.727 # Sheldrick geometric approximatio 0.25 0.41 _exptl_absorpt_correction_T_min 0.21018 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_detector_area_resol_mean 5.1574 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _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 100 _diffrn_reflns_number 115307 _reflns_number_total 7558 _diffrn_reflns_av_R_equivalents 0.1257 _diffrn_reflns_av_sigmaI/netI 0.1515 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 7558 # Theoretical number of reflections is about 15102 _diffrn_reflns_theta_min 1.9699 _diffrn_reflns_theta_max 51.6473 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 50.671 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -103 _diffrn_reflns_limit_l_max 100 _reflns_limit_h_min -23 _reflns_limit_h_max 0 _reflns_limit_k_min 0 _reflns_limit_k_max 26 _reflns_limit_l_min 0 _reflns_limit_l_max 102 _reflns_odcompleteness_completeness 99.96 _reflns_odcompleteness_theta 50.38 _oxford_diffrn_Wilson_B_factor 3.31 _oxford_diffrn_Wilson_scale 5.04 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.43 _refine_diff_density_max 1.81 # 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 6609 _refine_ls_number_restraints 585 _refine_ls_number_parameters 638 _oxford_refine_ls_R_factor_ref 0.1468 _refine_ls_wR_factor_ref 0.1769 _refine_ls_goodness_of_fit_ref 1.0511 _refine_ls_shift/su_max 0.0053838 _refine_ls_shift/su_mean 0.6417242 # The values computed from all data _oxford_reflns_number_all 7542 _refine_ls_R_factor_all 0.1564 _refine_ls_wR_factor_all 0.1920 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 6609 _refine_ls_R_factor_gt 0.1468 _refine_ls_wR_factor_gt 0.1769 # 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: 43.0 48.2 37.9 15.8 ; # Insert your own references if required - in alphabetical order _publ_section_references ; User-defined data collection reference User defined data reduction User defined cell refinement Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Sheldrick, G. M. (2008). Acta Cryst A64, 112-122. 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 0.36533(6) 0.33993(5) 0.439029(13) 0.0441 1.0000 Uani . . . . . . . Fe3 Fe 0.24220(5) 0.28619(5) 0.424910(14) 0.0454 1.0000 Uani . . . . . . . Fe5 Fe 0.39769(6) 0.24726(6) 0.422105(14) 0.0505 1.0000 Uani . . . . . . . B71 B 0.6667 0.3333 0.39164(19) 0.0559 1.0000 Uani S TU . . . . . B74 B 0.1864(5) 0.3896(4) 0.49731(9) 0.1399(19) 1.0000 Uiso D U . . . . . F70 F 0.6100(3) 0.2979(3) 0.38833(7) 0.0878 1.0000 Uani . U . . . . . F72 F 0.6667 0.3333 0.40598(11) 0.1231 1.0000 Uani S TU . . . . . F73 F 0.2274(4) 0.4340(3) 0.48954(8) 0.139(2) 1.0000 Uiso D U . . . . . F75 F 0.1986(4) 0.3446(3) 0.49788(9) 0.141(2) 1.0000 Uiso D U . . . . . F76 F 0.1856(4) 0.4096(4) 0.50990(7) 0.140(2) 1.0000 Uiso D U . . . . . F77 F 0.1320(3) 0.3681(4) 0.49152(9) 0.142(2) 1.0000 Uiso D U . . . . . N7 N 0.1843(3) 0.1948(3) 0.42723(7) 0.0457 1.0000 Uani . U . . . . . N21 N 0.1747(4) 0.3870(3) 0.45076(12) 0.0851 1.0000 Uani . U . . . . . N32 N 0.4151(3) 0.2650(3) 0.44236(8) 0.0586 1.0000 Uani . U . . . . . N42 N 0.4666(4) 0.1207(4) 0.41093(8) 0.0782 1.0000 Uani . U . . . . . N51 N 0.3353(4) 0.3344(3) 0.48349(8) 0.0725 1.0000 Uani . U . . . . . N58 N 0.4298(3) 0.4260(3) 0.43443(8) 0.0551 1.0000 Uani . U . . . . . O2 O 0.2879(2) 0.2703(2) 0.43989(5) 0.0380 1.0000 Uani . . . . . . . O4 O 0.3836(2) 0.3153(2) 0.42171(6) 0.0535 1.0000 Uani . . . . . . . O6 O 0.4763(2) 0.2999(3) 0.41434(6) 0.0556 1.0000 Uani . U . . . . . O11 O 0.1940(3) 0.2963(2) 0.43732(6) 0.0555 1.0000 Uani . U . . . . . O27 O 0.3554(2) 0.2156(2) 0.40573(5) 0.0440 1.0000 Uani . . . . . . . O28 O 0.4204(3) 0.1896(3) 0.42455(6) 0.0655 1.0000 Uani . U . . . . . O33 O 0.4112(3) 0.3108(3) 0.44778(7) 0.0649 1.0000 Uani . U . . . . . O55 O 0.3592(3) 0.3686(2) 0.45570(6) 0.0553 1.0000 Uani . U . . . . . O59 O 0.4578(2) 0.4361(2) 0.42235(6) 0.0566 1.0000 Uani . U . . . . . O69 O 0.3112(2) 0.3616(2) 0.42888(5) 0.0381 1.0000 Uani . . . . . . . C8 C 0.1478(3) 0.1705(3) 0.43682(8) 0.0428 1.0000 Uani . U . . . . . C9 C 0.1370(3) 0.2017(3) 0.44720(8) 0.0402 1.0000 Uani . U . . . . . C10 C 0.1635(3) 0.2632(3) 0.44726(8) 0.0427 1.0000 Uani . U . . . . . C12 C 0.1590(4) 0.2909(3) 0.45862(9) 0.0497 1.0000 Uani . U . . . . . C13 C 0.1218(4) 0.2571(4) 0.46902(9) 0.0515 1.0000 Uani . U . . . . . C14 C 0.0897(3) 0.1958(3) 0.46836(6) 0.0476 1.0000 Uani D U . . . . . C15 C 0.0995(3) 0.1705(3) 0.45757(7) 0.0395 1.0000 Uani . U . . . . . C16 C 0.0478(3) 0.1631(3) 0.47953(6) 0.0531 1.0000 Uani D U . . . . . C17 C 0.0049(3) 0.1858(4) 0.48103(8) 0.0530 1.0000 Uani D U . . . . . C18 C 0.0135(4) 0.0984(2) 0.47673(9) 0.0687 1.0000 Uani D U . . . . . C19 C 0.0814(4) 0.1746(5) 0.49245(7) 0.0827 1.0000 Uani D U . . . . . C20 C 0.1956(4) 0.3558(4) 0.45934(11) 0.0693 1.0000 Uani . U . . . . . C22 C 0.2178(6) 0.4520(5) 0.4514(2) 0.1239 1.0000 Uani . U . . . . . C23 C 0.2752(5) 0.4713(5) 0.4451(2) 0.1209 1.0000 Uani D U . . . . . C24 C 0.2739(6) 0.4665(5) 0.4312(2) 0.1199 1.0000 Uani D U . . . . . C25 C 0.3339(6) 0.4988(6) 0.42409(18) 0.1285 1.0000 Uani . U . . . . . C26 C 0.1161(5) 0.3773(5) 0.45517(17) 0.1023 1.0000 Uani . U . . . . . C29 C 0.4215(4) 0.1608(4) 0.43500(10) 0.0586 1.0000 Uani . U . . . . . C30 C 0.4277(4) 0.1832(4) 0.44803(11) 0.0689 1.0000 Uani . U . . . . . C31 C 0.4239(4) 0.2338(4) 0.45102(12) 0.0695 1.0000 Uani . U . . . . . C34 C 0.4297(6) 0.1497(6) 0.45859(11) 0.0859 1.0000 Uani . U . . . . . C35 C 0.4246(6) 0.0942(4) 0.45645(9) 0.1052 1.0000 Uani D U . . . . . C39 C 0.4235(7) 0.0767(5) 0.44400(12) 0.0915 1.0000 Uani . U . . . . . C40 C 0.4194(5) 0.1091(4) 0.43288(11) 0.0718 1.0000 Uani . U . . . . . C41 C 0.4142(5) 0.0863(5) 0.41912(11) 0.0775 1.0000 Uani . U . . . . . C43 C 0.4550(5) 0.0993(6) 0.39683(11) 0.0807 1.0000 Uani . U . . . . . C44 C 0.4153(5) 0.1153(5) 0.38941(12) 0.0806 1.0000 Uani . U . . . . . C45 C 0.4375(4) 0.1778(5) 0.38625(9) 0.0629 1.0000 Uani . U . . . . . C46 C 0.2694(4) 0.1218(4) 0.45669(9) 0.0611 1.0000 Uani . U . . . . . C47 C 0.2430(4) 0.1575(4) 0.46222(9) 0.0555 1.0000 Uani . U . . . . . C48 C 0.2833(4) 0.2060(4) 0.47129(9) 0.0571 1.0000 Uani . U . . . . . C49 C 0.2529(5) 0.2332(4) 0.47842(10) 0.0660 1.0000 Uani . U . . . . . C50 C 0.2900(6) 0.2773(4) 0.48880(10) 0.0821 1.0000 Uani . U . . . . . C52 C 0.3132(5) 0.3706(4) 0.47965(11) 0.0739 1.0000 Uani . U . . . . . C53 C 0.3536(5) 0.4264(4) 0.47251(11) 0.0709 1.0000 Uani . U . . . . . C54 C 0.3768(4) 0.4227(4) 0.46030(10) 0.0576 1.0000 Uani . U . . . . . C56 C 0.4160(4) 0.4731(4) 0.45379(11) 0.0612 1.0000 Uani . U . . . . . C57 C 0.4415(4) 0.4729(4) 0.44092(10) 0.0573 1.0000 Uani . U . . . . . C60 C 0.4297(4) 0.5266(4) 0.45943(11) 0.0685 1.0000 Uani . U . . . . . C61 C 0.4083(4) 0.5330(3) 0.47121(9) 0.0747 1.0000 Uani D U . . . . . C62 C 0.3697(4) 0.4817(4) 0.47767(12) 0.0767 1.0000 Uani . U . . . . . C67 C 0.3799(7) 0.3653(7) 0.49491(15) 0.111(3) 1.0000 Uiso . U . . . . . C68 C 0.5183(6) 0.1205(6) 0.41625(12) 0.088(3) 1.0000 Uiso . U . . . . . C36 C 0.4152(4) 0.0565(4) 0.46903(9) 0.1021(19) 1.0000 Uiso D U . . . . . C37 C 0.4563(5) 0.0962(5) 0.48022(10) 0.102(2) 1.0000 Uiso D U . . . . . C38 C 0.3503(4) 0.0274(5) 0.47368(12) 0.107(2) 1.0000 Uiso D U . . . . . C1 C 0.4289(6) 0.0071(4) 0.46575(12) 0.104(2) 1.0000 Uiso D U . . . . . C66 C 0.4481(6) 0.5950(6) 0.49140(8) 0.083(2) 0.7500 Uiso D U . . 1 . . C65 C 0.3663(4) 0.5935(5) 0.47915(14) 0.082(2) 0.7500 Uiso D U . . 1 . . C64 C 0.4666(5) 0.6418(4) 0.46932(11) 0.080(2) 0.7500 Uiso D U . . 1 . . C63 C 0.4228(3) 0.5913(3) 0.47747(7) 0.0799(17) 1.0000 Uiso D U . . . . . C4 C 0.4828(7) 0.6189(9) 0.4840(3) 0.082(2) 0.2500 Uiso D . . . 2 . . C2 C 0.3766(8) 0.5835(8) 0.4875(2) 0.048(8) 0.2500 Uiso D . . . 2 . . C3 C 0.4246(14) 0.6323(8) 0.46640(17) 0.082(2) 0.2500 Uiso D . . . 2 . . O1 O 0.5375(3) 0.2396(3) 0.41202(7) 0.081(2) 1.0000 Uiso . . . . . . . O3 O 0.1403(6) 0.3518(6) 0.42417(13) 0.071(4) 0.5000 Uiso . . . . . . . O5 O 0.4328(6) 0.3423(7) 0.47197(14) 0.076(4) 0.5000 Uiso . . . . . . . H81 H 0.1266 0.1292 0.4371 0.0506 1.0000 Uiso R . . . . . . H131 H 0.1184 0.2762 0.4766 0.0608 1.0000 Uiso R . . . . . . H151 H 0.0798 0.1292 0.4571 0.0458 1.0000 Uiso R . . . . . . H171 H -0.0214 0.1657 0.4880 0.0637 1.0000 Uiso R . . . . . . H172 H 0.0257 0.2263 0.4829 0.0637 1.0000 Uiso R . . . . . . H173 H -0.0163 0.1793 0.4730 0.0637 1.0000 Uiso R . . . . . . H181 H -0.0122 0.0789 0.4839 0.0836 1.0000 Uiso R . . . . . . H182 H 0.0396 0.0839 0.4757 0.0836 1.0000 Uiso R . . . . . . H183 H -0.0083 0.0917 0.4688 0.0836 1.0000 Uiso R . . . . . . H191 H 0.0550 0.1541 0.4994 0.0983 1.0000 Uiso R . . . . . . H192 H 0.1014 0.2151 0.4943 0.0983 1.0000 Uiso R . . . . . . H193 H 0.1088 0.1616 0.4917 0.0983 1.0000 Uiso R . . . . . . H201 H 0.1958 0.3674 0.4682 0.0817 1.0000 Uiso R . . . . . . H202 H 0.2341 0.3665 0.4568 0.0817 1.0000 Uiso R . . . . . . H221 H 0.2241 0.4629 0.4604 0.1451 1.0000 Uiso R . . . . . . H222 H 0.2009 0.4718 0.4471 0.1451 1.0000 Uiso R . . . . . . H231 H 0.3005 0.5108 0.4474 0.1445 1.0000 Uiso R . . . . . . H232 H 0.2901 0.4480 0.4485 0.1445 1.0000 Uiso R . . . . . . H241 H 0.2505 0.4817 0.4280 0.1418 1.0000 Uiso R . . . . . . H242 H 0.2562 0.4264 0.4291 0.1418 1.0000 Uiso R . . . . . . H251 H 0.3528 0.5383 0.4269 0.1554 1.0000 Uiso R . . . . . . H252 H 0.3561 0.4816 0.4268 0.1554 1.0000 Uiso R . . . . . . H261 H 0.1039 0.3977 0.4495 0.1176 1.0000 Uiso R . . . . . . H262 H 0.1191 0.3910 0.4640 0.1176 1.0000 Uiso R . . . . . . H263 H 0.0885 0.3368 0.4549 0.1176 1.0000 Uiso R . . . . . . H311 H 0.4285 0.2458 0.4600 0.0810 1.0000 Uiso R . . . . . . H341 H 0.4347 0.1644 0.4673 0.1022 1.0000 Uiso R . . . . . . H391 H 0.4248 0.0421 0.4424 0.1095 1.0000 Uiso R . . . . . . H411 H 0.4070 0.0475 0.4196 0.0912 1.0000 Uiso R . . . . . . H412 H 0.3821 0.0865 0.4150 0.0912 1.0000 Uiso R . . . . . . H431 H 0.4380 0.0581 0.3968 0.0938 1.0000 Uiso R . . . . . . H432 H 0.4913 0.1163 0.3923 0.0938 1.0000 Uiso R . . . . . . H441 H 0.3810 0.1021 0.3946 0.0962 1.0000 Uiso R . . . . . . H442 H 0.4058 0.0948 0.3813 0.0962 1.0000 Uiso R . . . . . . H451 H 0.4402 0.1979 0.3942 0.0741 1.0000 Uiso R . . . . . . H452 H 0.4750 0.1937 0.3824 0.0741 1.0000 Uiso R . . . . . . H461 H 0.2780 0.1043 0.4639 0.0726 1.0000 Uiso R . . . . . . H462 H 0.3044 0.1475 0.4522 0.0726 1.0000 Uiso R . . . . . . H471 H 0.2088 0.1320 0.4670 0.0659 1.0000 Uiso R . . . . . . H472 H 0.2332 0.1738 0.4550 0.0659 1.0000 Uiso R . . . . . . H481 H 0.2986 0.1909 0.4776 0.0681 1.0000 Uiso R . . . . . . H482 H 0.3143 0.2351 0.4662 0.0681 1.0000 Uiso R . . . . . . H491 H 0.2191 0.2032 0.4826 0.0781 1.0000 Uiso R . . . . . . H492 H 0.2418 0.2523 0.4721 0.0781 1.0000 Uiso R . . . . . . H501 H 0.2651 0.2838 0.4944 0.0976 1.0000 Uiso R . . . . . . H502 H 0.3090 0.2613 0.4938 0.0976 1.0000 Uiso R . . . . . . H521 H 0.3004 0.3809 0.4874 0.0883 1.0000 Uiso R . . . . . . H522 H 0.2808 0.3484 0.4740 0.0883 1.0000 Uiso R . . . . . . H571 H 0.4685 0.5093 0.4371 0.0674 1.0000 Uiso R . . . . . . H601 H 0.4559 0.5609 0.4548 0.0801 1.0000 Uiso R . . . . . . H621 H 0.3534 0.4840 0.4858 0.0919 1.0000 Uiso R . . . . . . H671 H 0.4095 0.4022 0.4918 0.1343 1.0000 Uiso R . . . . . . H672 H 0.3617 0.3705 0.5024 0.1343 1.0000 Uiso R . . . . . . H673 H 0.3965 0.3421 0.4972 0.1343 1.0000 Uiso R . . . . . . H681 H 0.5508 0.1430 0.4107 0.1037 1.0000 Uiso R . . . . . . H682 H 0.5264 0.1364 0.4249 0.1037 1.0000 Uiso R . . . . . . H683 H 0.5106 0.0815 0.4165 0.1037 1.0000 Uiso R . . . . . . H371 H 0.4508 0.0734 0.4879 0.1224 1.0000 Uiso R . . . . . . H372 H 0.4473 0.1259 0.4822 0.1224 1.0000 Uiso R . . . . . . H373 H 0.4956 0.1135 0.4774 0.1224 1.0000 Uiso R . . . . . . H381 H 0.3452 0.0044 0.4813 0.1278 1.0000 Uiso R . . . . . . H382 H 0.3410 0.0567 0.4757 0.1278 1.0000 Uiso R . . . . . . H383 H 0.3255 0.0034 0.4668 0.1278 1.0000 Uiso R . . . . . . H11 H 0.4231 -0.0159 0.4734 0.1241 1.0000 Uiso R . . . . . . H12 H 0.4682 0.0239 0.4629 0.1241 1.0000 Uiso R . . . . . . H13 H 0.4038 -0.0167 0.4589 0.1241 1.0000 Uiso R . . . . . . H661 H 0.4572 0.6310 0.4954 0.0993 0.7500 Uiso R . . . 1 . . H662 H 0.4205 0.5638 0.4967 0.0993 0.7500 Uiso R . . . 1 . . H663 H 0.4824 0.5925 0.4906 0.0993 0.7500 Uiso R . . . 1 . . H651 H 0.3751 0.6296 0.4830 0.0980 0.7500 Uiso R . . . 1 . . H652 H 0.3404 0.5625 0.4847 0.0980 0.7500 Uiso R . . . 1 . . H653 H 0.3484 0.5897 0.4708 0.0980 0.7500 Uiso R . . . 1 . . H641 H 0.4749 0.6774 0.4734 0.0955 0.7500 Uiso R . . . 1 . . H642 H 0.5014 0.6402 0.4686 0.0955 0.7500 Uiso R . . . 1 . . H643 H 0.4509 0.6396 0.4608 0.0955 0.7500 Uiso R . . . 1 . . H41 H 0.4915 0.6550 0.4879 0.0980 0.2500 Uiso R . . . 2 . . H42 H 0.4843 0.5943 0.4906 0.0980 0.2500 Uiso R . . . 2 . . H43 H 0.5104 0.6255 0.4773 0.0980 0.2500 Uiso R . . . 2 . . H21 H 0.3864 0.6201 0.4913 0.0704 0.2500 Uiso R . . . 2 . . H22 H 0.3765 0.5584 0.4942 0.0704 0.2500 Uiso R . . . 2 . . H23 H 0.3391 0.5667 0.4836 0.0704 0.2500 Uiso R . . . 2 . . H31 H 0.4335 0.6688 0.4701 0.0980 0.2500 Uiso R . . . 2 . . H32 H 0.3869 0.6145 0.4625 0.0980 0.2500 Uiso R . . . 2 . . H33 H 0.4525 0.6382 0.4598 0.0980 0.2500 Uiso R . . . 2 . . H20 H 0.2758 0.2410 0.4450 0.0443 1.0000 Uiso R . . . . . . H690 H 0.3173 0.3954 0.4269 0.0448 1.0000 Uiso R . . . . . . H270 H 0.3690 0.2153 0.3981 0.0519 1.0000 Uiso R . . . . . . H50 H 0.4026 0.3398 0.4755 0.0896 0.5000 Uiso R . . . . . . H51 H 0.4270 0.3128 0.4765 0.0896 0.5000 Uiso R . . . . . . H30 H 0.1506 0.3622 0.4321 0.0847 0.5000 Uiso R . . . . . . H300 H 0.1606 0.3396 0.4203 0.0847 0.5000 Uiso R . . . . . . H10 H 0.5582 0.2562 0.4053 0.0953 1.0000 Uiso R . . . . . . H100 H 0.5189 0.2578 0.4127 0.0953 1.0000 Uiso R . . . . . . H40 H 0.3497 0.2984 0.4183 0.0619 0.5000 Uiso R . . . . . . H420 H 0.4885 0.1575 0.4113 0.0933 1.0000 Uiso R . . . . . . H510 H 0.3501 0.3297 0.4765 0.0862 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 0.0416(9) 0.0243(8) 0.0606(9) 0.0106(6) 0.0213(6) 0.0122(6) Fe3 0.0353(8) 0.0262(8) 0.0755(10) 0.0084(6) 0.0284(6) 0.0159(6) Fe5 0.0454(9) 0.0399(9) 0.0774(10) 0.0324(7) 0.0323(7) 0.0298(7) B71 0.050(3) 0.050(3) 0.068(5) 0.0000 0.0000 0.0250(13) F70 0.052(3) 0.068(3) 0.133(4) -0.019(3) -0.007(3) 0.022(2) F72 0.151(7) 0.151(7) 0.068(5) 0.0000 0.0000 0.075(4) N7 0.042(4) 0.031(3) 0.066(4) -0.001(2) 0.021(3) 0.020(3) N21 0.051(4) 0.031(3) 0.179(9) 0.014(4) 0.048(5) 0.026(3) N32 0.040(4) 0.034(3) 0.092(5) 0.015(3) 0.021(4) 0.011(3) N42 0.097(5) 0.087(6) 0.076(3) 0.043(4) 0.038(3) 0.065(5) N51 0.121(6) 0.040(3) 0.056(4) -0.001(3) 0.032(3) 0.040(3) N58 0.048(4) 0.037(3) 0.081(4) 0.020(3) 0.027(3) 0.021(3) O2 0.035(3) 0.018(2) 0.053(3) 0.012(2) 0.025(2) 0.007(2) O4 0.045(3) 0.036(3) 0.082(4) 0.014(3) 0.021(3) 0.023(3) O6 0.049(3) 0.047(3) 0.080(4) 0.034(3) 0.025(3) 0.031(3) O11 0.053(4) 0.035(3) 0.080(3) 0.003(2) 0.030(3) 0.023(3) O27 0.045(3) 0.037(3) 0.063(3) 0.008(2) 0.026(3) 0.030(3) O28 0.067(4) 0.067(4) 0.083(4) 0.044(3) 0.034(3) 0.049(4) O33 0.057(4) 0.036(3) 0.093(5) 0.004(3) 0.003(3) 0.017(3) O55 0.055(4) 0.033(2) 0.063(4) 0.011(2) 0.020(3) 0.012(3) O59 0.042(3) 0.041(3) 0.083(3) 0.015(3) 0.027(3) 0.017(3) O69 0.036(3) 0.018(2) 0.062(3) 0.008(2) 0.027(2) 0.015(2) C8 0.036(4) 0.035(4) 0.058(4) 0.000(3) 0.013(3) 0.019(3) C9 0.036(4) 0.037(2) 0.052(4) -0.001(2) 0.007(3) 0.022(3) C10 0.030(4) 0.037(2) 0.067(4) 0.000(2) 0.014(3) 0.021(3) C12 0.045(4) 0.037(3) 0.069(4) -0.004(2) 0.011(3) 0.021(3) C13 0.052(5) 0.044(3) 0.064(4) -0.004(3) 0.013(3) 0.028(3) C14 0.053(4) 0.043(3) 0.050(3) 0.004(3) 0.011(3) 0.027(3) C15 0.036(4) 0.039(3) 0.049(3) 0.002(2) 0.003(3) 0.023(3) C16 0.048(5) 0.062(3) 0.050(3) 0.007(3) 0.010(2) 0.028(3) C17 0.056(5) 0.063(5) 0.045(5) 0.005(4) 0.008(3) 0.034(4) C18 0.086(7) 0.055(3) 0.068(6) 0.021(4) 0.033(4) 0.038(4) C19 0.074(7) 0.117(8) 0.061(4) 0.019(5) -0.002(4) 0.050(6) C20 0.049(5) 0.040(3) 0.106(7) -0.016(3) 0.016(4) 0.012(3) C22 0.071(6) 0.033(3) 0.258(13) 0.005(6) 0.066(8) 0.019(3) C23 0.062(6) 0.040(6) 0.243(11) 0.011(9) 0.057(8) 0.012(5) C24 0.071(7) 0.051(6) 0.242(11) 0.011(9) 0.050(8) 0.034(6) C25 0.070(7) 0.088(9) 0.236(14) 0.014(9) 0.049(10) 0.046(7) C26 0.056(5) 0.049(6) 0.204(14) 0.006(7) 0.057(7) 0.029(4) C29 0.057(5) 0.051(4) 0.078(3) 0.039(3) 0.030(4) 0.035(5) C30 0.060(5) 0.058(5) 0.089(3) 0.021(3) 0.019(5) 0.030(5) C31 0.057(6) 0.054(5) 0.095(6) 0.022(4) 0.021(5) 0.026(5) C34 0.120(9) 0.096(6) 0.071(4) -0.004(4) -0.014(6) 0.077(7) C35 0.137(9) 0.070(6) 0.106(3) -0.006(3) -0.009(5) 0.050(7) C39 0.146(10) 0.061(6) 0.098(3) 0.021(4) 0.014(7) 0.074(7) C40 0.079(6) 0.063(5) 0.095(3) 0.037(3) 0.039(5) 0.052(5) C41 0.097(5) 0.057(5) 0.094(4) 0.040(3) 0.039(5) 0.050(5) C43 0.086(7) 0.110(8) 0.082(4) 0.031(5) 0.017(4) 0.076(6) C44 0.069(6) 0.105(6) 0.096(6) 0.051(6) 0.031(5) 0.064(6) C45 0.057(5) 0.093(5) 0.060(5) 0.024(5) 0.019(4) 0.054(5) C46 0.055(5) 0.042(4) 0.063(5) -0.007(3) 0.018(4) 0.007(4) C47 0.052(5) 0.038(4) 0.061(5) 0.004(3) 0.011(4) 0.011(3) C48 0.058(5) 0.043(5) 0.058(5) -0.002(3) 0.013(4) 0.016(4) C49 0.090(6) 0.037(4) 0.070(5) 0.017(3) 0.031(4) 0.032(4) C50 0.131(7) 0.053(4) 0.056(5) 0.009(3) 0.036(4) 0.040(3) C52 0.077(6) 0.052(4) 0.087(6) 0.016(4) 0.041(4) 0.028(4) C53 0.073(6) 0.052(3) 0.090(6) 0.019(3) 0.043(5) 0.032(4) C54 0.056(5) 0.034(2) 0.080(5) 0.014(3) 0.028(4) 0.020(3) C56 0.050(5) 0.039(3) 0.091(5) 0.020(3) 0.031(4) 0.020(4) C57 0.044(5) 0.030(3) 0.087(5) 0.020(3) 0.029(4) 0.011(4) C60 0.044(5) 0.037(3) 0.108(6) 0.015(3) 0.044(5) 0.008(4) C61 0.056(6) 0.065(2) 0.087(5) 0.008(3) 0.028(4) 0.018(4) C62 0.059(6) 0.059(3) 0.105(7) 0.004(4) 0.051(5) 0.024(4) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.401(2) 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 . N58 . 2.110(7) yes Fe1 . O2 . 1.961(5) yes Fe1 . O4 . 2.014(6) yes Fe1 . O33 . 1.952(7) yes Fe1 . O55 . 1.893(6) yes Fe1 . O69 . 2.069(5) yes Fe3 . O4 30_555 1.978(5) yes Fe3 . O59 30_555 1.955(6) yes Fe3 . N7 . 2.138(6) yes Fe3 . O2 . 2.113(5) yes Fe3 . O11 . 1.906(5) yes Fe3 . O69 . 1.963(5) yes Fe5 . O27 30_555 2.082(5) yes Fe5 . N32 . 2.104(9) yes Fe5 . O4 . 2.019(5) yes Fe5 . O6 . 2.002(5) yes Fe5 . O27 . 1.942(6) yes Fe5 . O28 . 1.921(6) yes B71 . F70 13_665 1.357(8) yes B71 . F70 7_655 1.357(8) yes B71 . F70 . 1.357(8) yes B71 . F72 . 1.45(2) yes B74 . F73 . 1.382(8) yes B74 . F75 . 1.385(6) yes B74 . F76 . 1.386(6) yes B74 . F77 . 1.389(8) yes N7 . O6 30_555 1.375(8) yes N7 . C8 . 1.294(10) yes N21 . C20 . 1.487(15) yes N21 . C22 . 1.520(13) yes N21 . C26 . 1.511(13) yes N32 . O33 . 1.383(10) yes N32 . C31 . 1.306(13) yes N42 . C41 . 1.479(13) yes N42 . C43 . 1.512(15) yes N42 . C68 . 1.476(15) yes N42 . H420 . 0.850 no N51 . C50 . 1.485(14) yes N51 . C52 . 1.408(14) yes N51 . C67 . 1.562(17) yes N51 . H510 . 0.850 no N58 . O59 . 1.386(9) yes N58 . C57 . 1.300(12) yes O2 . H20 . 0.850 no O4 . H40 . 0.850 no O11 . C10 . 1.315(10) yes O27 . H270 . 0.850 no O28 . C29 . 1.314(10) yes O55 . C54 . 1.351(11) yes O69 . H690 . 0.850 no C8 . C9 . 1.452(11) yes C8 . H81 . 0.950 no C9 . C10 . 1.419(11) yes C9 . C15 . 1.398(11) yes C10 . C12 . 1.401(12) yes C12 . C13 . 1.416(12) yes C12 . C20 . 1.497(13) yes C13 . C14 . 1.409(11) yes C13 . H131 . 0.950 no C14 . C15 . 1.376(10) yes C14 . C16 . 1.518(7) yes C15 . H151 . 0.950 no C16 . C17 . 1.540(7) yes C16 . C18 . 1.515(6) yes C16 . C19 . 1.526(6) yes C17 . H171 . 0.950 no C17 . H172 . 0.950 no C17 . H173 . 0.950 no C18 . H181 . 0.950 no C18 . H182 . 0.950 no C18 . H183 . 0.950 no C19 . H191 . 0.950 no C19 . H192 . 0.950 no C19 . H193 . 0.950 no C20 . H201 . 0.950 no C20 . H202 . 0.950 no C22 . C23 . 1.486(17) yes C22 . H221 . 0.950 no C22 . H222 . 0.950 no C23 . C24 . 1.41(2) yes C23 . H231 . 0.950 no C23 . H232 . 0.950 no C24 . C25 . 1.560(18) yes C24 . H241 . 0.950 no C24 . H242 . 0.950 no C25 . C25 30_555 1.50(4) yes C25 . H251 . 0.950 no C25 . H252 . 0.950 no C26 . H261 . 0.950 no C26 . H262 . 0.950 no C26 . H263 . 0.950 no C29 . C30 . 1.424(15) yes C29 . C40 . 1.363(14) yes C30 . C31 . 1.426(15) yes C30 . C34 . 1.409(15) yes C31 . H311 . 0.950 no C34 . C35 . 1.425(16) yes C34 . H341 . 0.950 no C35 . C39 . 1.340(16) yes C35 . C36 . 1.562(8) yes C39 . C40 . 1.453(15) yes C39 . H391 . 0.950 no C40 . C41 . 1.498(17) yes C41 . H411 . 0.950 no C41 . H412 . 0.950 no C43 . C44 . 1.519(14) yes C43 . H431 . 0.950 no C43 . H432 . 0.950 no C44 . C45 . 1.489(15) yes C44 . H441 . 0.950 no C44 . H442 . 0.950 no C45 . C46 30_555 1.536(13) yes C45 . H451 . 0.950 no C45 . H452 . 0.950 no C46 . C47 . 1.539(14) yes C46 . H461 . 0.950 no C46 . H462 . 0.950 no C47 . C48 . 1.506(13) yes C47 . H471 . 0.950 no C47 . H472 . 0.950 no C48 . C49 . 1.508(13) yes C48 . H481 . 0.950 no C48 . H482 . 0.950 no C49 . C50 . 1.514(16) yes C49 . H491 . 0.950 no C49 . H492 . 0.950 no C50 . H501 . 0.950 no C50 . H502 . 0.950 no C52 . C53 . 1.509(13) yes C52 . H521 . 0.950 no C52 . H522 . 0.950 no C53 . C54 . 1.407(14) yes C53 . C62 . 1.407(15) yes C54 . C56 . 1.383(12) yes C56 . C57 . 1.470(14) yes C56 . C60 . 1.398(14) yes C57 . H571 . 0.950 no C60 . C61 . 1.369(13) yes C60 . H601 . 0.950 no C61 . C62 . 1.392(13) yes C61 . C63 . 1.532(6) yes C62 . H621 . 0.950 no C67 . H671 . 0.950 no C67 . H672 . 0.950 no C67 . H673 . 0.950 no C68 . H681 . 0.950 no C68 . H682 . 0.950 no C68 . H683 . 0.950 no C36 . C37 . 1.561(8) yes C36 . C38 . 1.565(6) yes C36 . C1 . 1.560(6) yes C37 . H371 . 0.950 no C37 . H372 . 0.950 no C37 . H373 . 0.950 no C38 . H381 . 0.950 no C38 . H382 . 0.950 no C38 . H383 . 0.950 no C1 . H11 . 0.950 no C1 . H12 . 0.950 no C1 . H13 . 0.950 no C66 . C63 . 1.545(6) yes C66 . H661 . 0.950 no C66 . H662 . 0.950 no C66 . H663 . 0.950 no C65 . C63 . 1.539(6) yes C65 . H651 . 0.950 no C65 . H652 . 0.950 no C65 . H653 . 0.950 no C64 . C63 . 1.507(7) yes C64 . H641 . 0.950 no C64 . H642 . 0.950 no C64 . H643 . 0.950 no C4 . H41 . 0.950 no C4 . H42 . 0.950 no C4 . H43 . 0.950 no C2 . H21 . 0.950 no C2 . H22 . 0.950 no C2 . H23 . 0.950 no C3 . H31 . 0.950 no C3 . H32 . 0.950 no C3 . H33 . 0.950 no O1 . H10 . 0.850 no O1 . H100 . 0.850 no O3 . H30 . 0.850 no O3 . H300 . 0.850 no O5 . H50 . 0.850 no O5 . H51 . 0.850 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 N58 . Fe1 . O2 . 158.5(3) yes N58 . Fe1 . O4 . 87.8(3) yes O2 . Fe1 . O4 . 92.4(2) yes N58 . Fe1 . O33 . 101.5(3) yes O2 . Fe1 . O33 . 100.0(2) yes O4 . Fe1 . O33 . 88.2(3) yes N58 . Fe1 . O55 . 87.0(3) yes O2 . Fe1 . O55 . 94.5(2) yes O4 . Fe1 . O55 . 172.2(3) yes O33 . Fe1 . O55 . 87.2(3) yes N58 . Fe1 . O69 . 83.7(2) yes O2 . Fe1 . O69 . 74.8(2) yes O4 . Fe1 . O69 . 88.3(2) yes O33 . Fe1 . O69 . 173.6(2) yes O55 . Fe1 . O69 . 96.9(2) yes O4 30_555 Fe3 . O59 30_555 90.8(2) yes O4 30_555 Fe3 . N7 . 86.5(2) yes O59 30_555 Fe3 . N7 . 106.1(3) yes O4 30_555 Fe3 . O2 . 88.9(2) yes O59 30_555 Fe3 . O2 . 172.3(2) yes N7 . Fe3 . O2 . 81.5(2) yes O4 30_555 Fe3 . O11 . 172.2(2) yes O59 30_555 Fe3 . O11 . 88.6(3) yes N7 . Fe3 . O11 . 86.3(2) yes O2 . Fe3 . O11 . 92.7(2) yes O4 30_555 Fe3 . O69 . 93.7(2) yes O59 30_555 Fe3 . O69 . 98.5(2) yes N7 . Fe3 . O69 . 155.4(3) yes O2 . Fe3 . O69 . 73.8(2) yes O11 . Fe3 . O69 . 94.0(2) yes O27 30_555 Fe5 . N32 . 86.3(2) yes O27 30_555 Fe5 . O4 . 89.1(2) yes N32 . Fe5 . O4 . 86.4(3) yes O27 30_555 Fe5 . O6 . 171.8(2) yes N32 . Fe5 . O6 . 101.0(3) yes O4 . Fe5 . O6 . 87.8(2) yes O27 30_555 Fe5 . O27 . 74.5(2) yes N32 . Fe5 . O27 . 160.8(2) yes O4 . Fe5 . O27 . 92.5(2) yes O6 . Fe5 . O27 . 98.1(2) yes O27 30_555 Fe5 . O28 . 95.6(2) yes N32 . Fe5 . O28 . 86.1(3) yes O4 . Fe5 . O28 . 170.9(3) yes O6 . Fe5 . O28 . 88.6(2) yes O27 . Fe5 . O28 . 96.3(3) yes F70 13_665 B71 . F70 7_655 114.1(7) yes F70 13_665 B71 . F70 . 114.1(7) yes F70 7_655 B71 . F70 . 114.1(7) yes F70 13_665 B71 . F72 . 104.3(9) yes F70 7_655 B71 . F72 . 104.3(9) yes F70 . B71 . F72 . 104.3(9) yes F73 . B74 . F75 . 109.6(7) yes F73 . B74 . F76 . 110.8(7) yes F75 . B74 . F76 . 110.4(7) yes F73 . B74 . F77 . 108.8(7) yes F75 . B74 . F77 . 107.8(7) yes F76 . B74 . F77 . 109.4(7) yes Fe3 . N7 . O6 30_555 118.8(4) yes Fe3 . N7 . C8 . 125.6(5) yes O6 30_555 N7 . C8 . 115.1(6) yes C20 . N21 . C22 . 109.2(11) yes C20 . N21 . C26 . 111.7(9) yes C22 . N21 . C26 . 107.9(7) yes Fe5 . N32 . O33 . 118.6(6) yes Fe5 . N32 . C31 . 127.0(7) yes O33 . N32 . C31 . 114.0(8) yes C41 . N42 . C43 . 110.2(10) yes C41 . N42 . C68 . 112.4(8) yes C43 . N42 . C68 . 111.0(8) yes C41 . N42 . H420 . 125.3 no C43 . N42 . H420 . 111.4 no C68 . N42 . H420 . 83.4 no C50 . N51 . C52 . 113.3(10) yes C50 . N51 . C67 . 106.3(9) yes C52 . N51 . C67 . 108.1(9) yes C50 . N51 . H510 . 110.6 no C52 . N51 . H510 . 104.5 no C67 . N51 . H510 . 114.2 no Fe1 . N58 . O59 . 118.1(5) yes Fe1 . N58 . C57 . 126.9(6) yes O59 . N58 . C57 . 114.4(6) yes Fe3 . O2 . Fe1 . 102.4(2) yes Fe3 . O2 . H20 . 128.8 no Fe1 . O2 . H20 . 128.8 no Fe5 . O4 . Fe1 . 117.1(3) yes Fe5 . O4 . Fe3 30_555 119.2(3) yes Fe1 . O4 . Fe3 30_555 116.4(3) yes Fe5 . O4 . H40 . 98.9 no Fe1 . O4 . H40 . 99.3 no Fe3 30_555 O4 . H40 . 99.2 no N7 30_555 O6 . Fe5 . 118.0(4) yes Fe3 . O11 . C10 . 130.1(5) yes Fe5 30_555 O27 . Fe5 . 103.2(2) yes Fe5 30_555 O27 . H270 . 128.3 no Fe5 . O27 . H270 . 128.4 no Fe5 . O28 . C29 . 132.4(6) yes N32 . O33 . Fe1 . 120.2(6) yes Fe1 . O55 . C54 . 133.0(5) yes N58 . O59 . Fe3 30_555 119.8(5) yes Fe1 . O69 . Fe3 . 103.9(2) yes Fe1 . O69 . H690 . 128.1 no Fe3 . O69 . H690 . 128.0 no N7 . C8 . C9 . 124.9(7) yes N7 . C8 . H81 . 117.4 no C9 . C8 . H81 . 117.7 no C8 . C9 . C10 . 122.3(7) yes C8 . C9 . C15 . 119.4(7) yes C10 . C9 . C15 . 118.4(7) yes C9 . C10 . O11 . 123.4(7) yes C9 . C10 . C12 . 118.9(7) yes O11 . C10 . C12 . 117.7(7) yes C10 . C12 . C13 . 119.6(7) yes C10 . C12 . C20 . 117.8(8) yes C13 . C12 . C20 . 122.6(8) yes C12 . C13 . C14 . 121.6(7) yes C12 . C13 . H131 . 119.1 no C14 . C13 . H131 . 119.3 no C13 . C14 . C15 . 116.7(6) yes C13 . C14 . C16 . 118.2(6) yes C15 . C14 . C16 . 125.2(6) yes C9 . C15 . C14 . 124.0(7) yes C9 . C15 . H151 . 117.9 no C14 . C15 . H151 . 118.1 no C14 . C16 . C17 . 108.8(5) yes C14 . C16 . C18 . 111.2(5) yes C17 . C16 . C18 . 108.6(5) yes C14 . C16 . C19 . 109.8(5) yes C17 . C16 . C19 . 108.1(5) yes C18 . C16 . C19 . 110.3(6) yes C16 . C17 . H171 . 109.4 no C16 . C17 . H172 . 109.7 no H171 . C17 . H172 . 109.5 no C16 . C17 . H173 . 109.4 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.5 no C16 . C18 . H181 . 109.6 no C16 . C18 . H182 . 109.3 no H181 . C18 . H182 . 109.5 no C16 . C18 . H183 . 109.5 no H181 . C18 . H183 . 109.5 no H182 . C18 . H183 . 109.5 no C16 . C19 . H191 . 109.4 no C16 . C19 . H192 . 109.6 no H191 . C19 . H192 . 109.5 no C16 . C19 . H193 . 109.3 no H191 . C19 . H193 . 109.5 no H192 . C19 . H193 . 109.5 no C12 . C20 . N21 . 113.9(8) yes C12 . C20 . H201 . 108.3 no N21 . C20 . H201 . 108.4 no C12 . C20 . H202 . 108.3 no N21 . C20 . H202 . 108.5 no H201 . C20 . H202 . 109.5 no N21 . C22 . C23 . 115.6(10) yes N21 . C22 . H221 . 107.7 no C23 . C22 . H221 . 108.4 no N21 . C22 . H222 . 108.1 no C23 . C22 . H222 . 107.4 no H221 . C22 . H222 . 109.5 no C22 . C23 . C24 . 115.0(15) yes C22 . C23 . H231 . 108.3 no C24 . C23 . H231 . 108.4 no C22 . C23 . H232 . 107.8 no C24 . C23 . H232 . 107.8 no H231 . C23 . H232 . 109.5 no C23 . C24 . C25 . 116.2(14) yes C23 . C24 . H241 . 107.3 no C25 . C24 . H241 . 108.1 no C23 . C24 . H242 . 108.0 no C25 . C24 . H242 . 107.6 no H241 . C24 . H242 . 109.5 no C24 . C25 . C25 30_555 116.6(18) yes C24 . C25 . H251 . 107.4 no C25 30_555 C25 . H251 . 107.7 no C24 . C25 . H252 . 107.9 no C25 30_555 C25 . H252 . 107.7 no H251 . C25 . H252 . 109.5 no N21 . C26 . H261 . 109.8 no N21 . C26 . H262 . 109.2 no H261 . C26 . H262 . 109.5 no N21 . C26 . H263 . 109.4 no H261 . C26 . H263 . 109.5 no H262 . C26 . H263 . 109.5 no O28 . C29 . C30 . 122.4(8) yes O28 . C29 . C40 . 117.2(10) yes C30 . C29 . C40 . 120.3(9) yes C29 . C30 . C31 . 122.8(9) yes C29 . C30 . C34 . 118.2(9) yes C31 . C30 . C34 . 118.4(10) yes C30 . C31 . N32 . 125.0(11) yes C30 . C31 . H311 . 117.4 no N32 . C31 . H311 . 117.6 no C30 . C34 . C35 . 121.5(10) yes C30 . C34 . H341 . 119.3 no C35 . C34 . H341 . 119.2 no C34 . C35 . C39 . 118.4(9) yes C34 . C35 . C36 . 116.1(9) yes C39 . C35 . C36 . 125.2(8) yes C35 . C39 . C40 . 121.3(9) yes C35 . C39 . H391 . 119.4 no C40 . C39 . H391 . 119.3 no C39 . C40 . C29 . 119.8(11) yes C39 . C40 . C41 . 120.1(9) yes C29 . C40 . C41 . 120.1(9) yes C40 . C41 . N42 . 113.8(10) yes C40 . C41 . H411 . 108.5 no N42 . C41 . H411 . 108.4 no C40 . C41 . H412 . 108.2 no N42 . C41 . H412 . 108.4 no H411 . C41 . H412 . 109.5 no N42 . C43 . C44 . 113.7(9) yes N42 . C43 . H431 . 108.8 no C44 . C43 . H431 . 108.9 no N42 . C43 . H432 . 107.9 no C44 . C43 . H432 . 108.0 no H431 . C43 . H432 . 109.5 no C43 . C44 . C45 . 118.3(11) yes C43 . C44 . H441 . 107.2 no C45 . C44 . H441 . 107.6 no C43 . C44 . H442 . 106.9 no C45 . C44 . H442 . 107.2 no H441 . C44 . H442 . 109.5 no C46 30_555 C45 . C44 . 111.9(9) yes C46 30_555 C45 . H451 . 108.8 no C44 . C45 . H451 . 108.7 no C46 30_555 C45 . H452 . 108.9 no C44 . C45 . H452 . 109.1 no H451 . C45 . H452 . 109.5 no C45 30_555 C46 . C47 . 113.7(8) yes C45 30_555 C46 . H461 . 108.4 no C47 . C46 . H461 . 108.4 no C45 30_555 C46 . H462 . 108.4 no C47 . C46 . H462 . 108.5 no H461 . C46 . H462 . 109.5 no C46 . C47 . C48 . 113.6(8) yes C46 . C47 . H471 . 108.4 no C48 . C47 . H471 . 108.3 no C46 . C47 . H472 . 108.4 no C48 . C47 . H472 . 108.6 no H471 . C47 . H472 . 109.5 no C47 . C48 . C49 . 112.3(8) yes C47 . C48 . H481 . 108.9 no C49 . C48 . H481 . 108.7 no C47 . C48 . H482 . 108.6 no C49 . C48 . H482 . 108.8 no H481 . C48 . H482 . 109.5 no C48 . C49 . C50 . 114.0(10) yes C48 . C49 . H491 . 108.5 no C50 . C49 . H491 . 108.4 no C48 . C49 . H492 . 108.4 no C50 . C49 . H492 . 108.1 no H491 . C49 . H492 . 109.5 no C49 . C50 . N51 . 114.7(8) yes C49 . C50 . H501 . 108.3 no N51 . C50 . H501 . 108.3 no C49 . C50 . H502 . 108.0 no N51 . C50 . H502 . 108.0 no H501 . C50 . H502 . 109.5 no N51 . C52 . C53 . 117.9(9) yes N51 . C52 . H521 . 107.2 no C53 . C52 . H521 . 107.3 no N51 . C52 . H522 . 107.3 no C53 . C52 . H522 . 107.4 no H521 . C52 . H522 . 109.5 no C52 . C53 . C54 . 118.3(9) yes C52 . C53 . C62 . 122.7(9) yes C54 . C53 . C62 . 119.0(8) yes C53 . C54 . O55 . 116.5(7) yes C53 . C54 . C56 . 119.7(9) yes O55 . C54 . C56 . 123.8(8) yes C54 . C56 . C57 . 122.9(8) yes C54 . C56 . C60 . 118.3(9) yes C57 . C56 . C60 . 118.7(8) yes C56 . C57 . N58 . 124.2(7) yes C56 . C57 . H571 . 118.0 no N58 . C57 . H571 . 117.8 no C56 . C60 . C61 . 124.7(8) yes C56 . C60 . H601 . 117.8 no C61 . C60 . H601 . 117.5 no C60 . C61 . C62 . 115.9(7) yes C60 . C61 . C63 . 125.2(7) yes C62 . C61 . C63 . 118.9(7) yes C53 . C62 . C61 . 122.4(8) yes C53 . C62 . H621 . 118.7 no C61 . C62 . H621 . 118.8 no N51 . C67 . H671 . 108.5 no N51 . C67 . H672 . 111.4 no H671 . C67 . H672 . 109.5 no N51 . C67 . H673 . 108.5 no H671 . C67 . H673 . 109.5 no H672 . C67 . H673 . 109.5 no N42 . C68 . H681 . 109.7 no N42 . C68 . H682 . 110.0 no H681 . C68 . H682 . 109.5 no N42 . C68 . H683 . 108.7 no H681 . C68 . H683 . 109.5 no H682 . C68 . H683 . 109.5 no C35 . C36 . C37 . 109.0(6) yes C35 . C36 . C38 . 110.3(6) yes C37 . C36 . C38 . 109.8(6) yes C35 . C36 . C1 . 109.6(6) yes C37 . C36 . C1 . 110.2(6) yes C38 . C36 . C1 . 108.1(6) yes C36 . C37 . H371 . 109.3 no C36 . C37 . H372 . 109.5 no H371 . C37 . H372 . 109.5 no C36 . C37 . H373 . 109.6 no H371 . C37 . H373 . 109.5 no H372 . C37 . H373 . 109.5 no C36 . C38 . H381 . 109.4 no C36 . C38 . H382 . 109.5 no H381 . C38 . H382 . 109.5 no C36 . C38 . H383 . 109.5 no H381 . C38 . H383 . 109.5 no H382 . C38 . H383 . 109.5 no C36 . C1 . H11 . 109.5 no C36 . C1 . H12 . 109.3 no H11 . C1 . H12 . 109.5 no C36 . C1 . H13 . 109.5 no H11 . C1 . H13 . 109.5 no H12 . C1 . H13 . 109.5 no C63 . C66 . H661 . 109.5 no C63 . C66 . H662 . 110.1 no H661 . C66 . H662 . 109.5 no C63 . C66 . H663 . 108.8 no H661 . C66 . H663 . 109.5 no H662 . C66 . H663 . 109.5 no C63 . C65 . H651 . 109.2 no C63 . C65 . H652 . 109.3 no H651 . C65 . H652 . 109.5 no C63 . C65 . H653 . 109.9 no H651 . C65 . H653 . 109.5 no H652 . C65 . H653 . 109.5 no C63 . C64 . H641 . 109.8 no C63 . C64 . H642 . 109.7 no H641 . C64 . H642 . 109.5 no C63 . C64 . H643 . 108.9 no H641 . C64 . H643 . 109.5 no H642 . C64 . H643 . 109.5 no C65 . C63 . C66 . 107.3(6) yes C65 . C63 . C61 . 109.0(6) yes C66 . C63 . C61 . 108.9(6) yes C65 . C63 . C64 . 111.1(6) yes C66 . C63 . C64 . 109.1(6) yes C61 . C63 . C64 . 111.4(6) yes C63 . C4 . H41 . 109.3 no C63 . C4 . H42 . 111.6 no H41 . C4 . H42 . 109.5 no C63 . C4 . H43 . 107.4 no H41 . C4 . H43 . 109.5 no H42 . C4 . H43 . 109.5 no C63 . C2 . H21 . 109.7 no C63 . C2 . H22 . 107.1 no H21 . C2 . H22 . 109.5 no C63 . C2 . H23 . 111.5 no H21 . C2 . H23 . 109.5 no H22 . C2 . H23 . 109.5 no C63 . C3 . H31 . 109.5 no C63 . C3 . H32 . 107.1 no H31 . C3 . H32 . 109.5 no C63 . C3 . H33 . 111.8 no H31 . C3 . H33 . 109.5 no H32 . C3 . H33 . 109.5 no H10 . O1 . H100 . 100.4 no H30 . O3 . H300 . 113.6 no H50 . O5 . H51 . 88.3 no data_pt0032 _database_code_depnum_ccdc_archive 'CCDC 863634' #TrackingRef '- pt0032.cif' _audit_creation_date 11-09-28 _audit_creation_method CRYSTALS_ver_14.23 _oxford_structure_analysis_title 'pt0032 in P2/c' _chemical_name_systematic ? _chemical_melting_point ? _chemical_compound_source 'Kevin Mason' _exptl_crystal_recrystallization_method ; Et2O diffusion of a MeCN/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 0.000 0.000 -0.074 2078 742 ' ' 2 0.437 0.597 0.096 15 2 ' ' 3 0.419 0.535 0.162 11 2 ' ' 4 0.500 0.084 0.250 119 47 ' ' 5 0.579 0.538 0.343 13 2 ' ' 6 0.563 0.602 0.409 14 1 ' ' 7 0.437 0.403 0.596 15 1 ' ' 8 0.419 0.465 0.662 12 2 ' ' 9 0.500 0.916 0.750 119 47 ' ' 10 0.579 0.462 0.843 13 2 ' ' 11 0.563 0.398 0.909 13 1 ' ' _platon_squeeze_details ; This equates to 859 e-/cell and 212e-/cluster. it could equate to 5 pyridine molecules (210 e-) ; _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 SQUEEZE procedure had to be used to treat part of the solvent region see above for the results - formulae have been modified to account for this. All the BF4 anion had to be refined isotropically. Some of the BF4 anions are orientationally disordered: such disordered could be modeled normally except for one case where the "RING" Crystals special shape function had to be used. The NO3 group between the two Mn3 triangles is also disordered over two orientations. two of the Py rings connected to the metals had to be refined as rigid group and for this reason their hydrogen have been placed geometrically and then added to the rigid body. see the bottom part of the file for the full list of the applied restraints. #-------------------------------------------------------------- CHECKCIF OUTPUT: #-------------------------------------------------------------- 068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... ? 043_ALERT_1_B Check Reported Molecular Weight ................ 3485.07 044_ALERT_1_B Calculated and Reported Dx Differ .............. ? 602_ALERT_2_B VERY LARGE Solvent Accessible VOID(S) in Structure ! 602_ALERT_2_B VERY LARGE Solvent Accessible VOID(S) in Structure ! 041_ALERT_1_G Calc. and Reported SumFormula Strings Differ ? 042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? 045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio 051_ALERT_1_G Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 2.59 Perc. Squeeze procedure had to be used to treat part of the solvent region. See above for results - Formulae have been adapted to keep account of these. 075_ALERT_1_B Occupancy 3.00 greater than 1.0 for ...... F500 This is due to the special shape "RING" in the program Crystals 202_ALERT_3_G Isotropic non-H Atoms in Anion/Solvent ......... 24 201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 16 301_ALERT_3_B Note: Main Residue Disorder ................... 1.00 Perc. 302_ALERT_4_B Note: Anion/Solvent Disorder ................... 8.00 Perc. All the BF4 anion had to be refined isotropically. Some of the BF4 anions are orientationally disordered: such disordered could be modeled normally except for one case where the "RING" Crystals special shape function had to be used. The NO3 group between the two Mn3 triangles is also disordered over two orientations. two of the Py rings connected to the metals had to be refined as rigid group and for this reason their hydrogen have been placed geometrically and then added to the rigid body. 164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 10 These H atoms have been placed geometrically on two Py ligands which have been refined as rigid bodies. 420_ALERT_2_C D-H Without Acceptor O21 - H211 ... ? H atoms have ALL been placed geometrically. 082_ALERT_2_G High R1 Value .................................. 0.14 912_ALERT_4_B Missing # of FCF Reflections Above STh/L= 0.600 1146 911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 50 910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 1 Quality of the diffraction decreases dramatically at high angles: this is not unsual for such a big and disordered structure. INTENSITY STATISTICS FOR DATASET # 1 pt0032.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.25 1646 1649 99.8 4.51 12.0 78.35 0.0248 0.0073 2.25 - 1.78 1641 1641 100.0 4.23 4.8 32.74 0.0446 0.0221 1.78 - 1.55 1657 1657 100.0 3.63 2.8 18.13 0.0630 0.0467 1.55 - 1.40 1749 1749 100.0 3.71 2.2 15.26 0.0916 0.0613 1.40 - 1.30 1641 1641 100.0 5.37 1.6 19.89 0.1193 0.0464 1.30 - 1.22 1729 1729 100.0 5.16 1.2 14.39 0.1426 0.0663 1.22 - 1.15 1926 1930 99.8 3.79 1.0 10.94 0.1405 0.0905 1.15 - 1.10 1693 1695 99.9 2.53 0.8 7.80 0.1180 0.1283 1.10 - 1.05 2022 2024 99.9 2.46 0.7 6.59 0.1358 0.1508 1.05 - 1.01 1936 1938 99.9 2.41 0.6 5.92 0.1424 0.1721 1.01 - 0.98 1681 1681 100.0 2.33 0.5 5.23 0.1498 0.1937 0.98 - 0.95 1882 1882 100.0 2.23 0.5 4.62 0.1621 0.2171 0.95 - 0.92 2174 2174 100.0 2.12 0.4 4.26 0.1794 0.2340 0.92 - 0.89 2435 2435 100.0 2.02 0.3 3.64 0.1822 0.2769 0.89 - 0.87 1807 1807 100.0 1.90 0.3 3.24 0.1981 0.3101 0.87 - 0.85 1990 2005 99.3 1.76 0.2 3.04 0.1820 0.3458 0.85 - 0.83 2017 2202 91.6 1.44 0.2 2.76 0.1933 0.3676 0.83 - 0.80 1006 2033 49.5 0.65 0.1 2.44 0.2408 0.4080 #----------------------------------------------------------------------------- 0.90 - 0.80 8482 9709 87.4 1.52 0.2 3.04 0.1894 0.3308 Inf - 0.80 32632 33872 96.3 2.80 1.6 12.61 0.0647 0.0594 Merged [A], lowest resolution = 18.71 Angstroms, 6163 outliers downweighted 432_ALERT_2_B Short Inter X...Y Contact C52 .. F60 .. 2.65 Ang. This alert is caused by a disordered fluorine. 097_ALERT_2_G Large Reported Max. (Positive) Residual Density 2.25 eA-3 No reasonable peak have been found in the difference map. 741_ALERT_1_G Bond Calc 0.950(16), Rep 0.95000 ...... Missing su C87 -H871 1.555 1.555 741_ALERT_1_G Bond Calc 0.950(14), Rep 0.95000 ...... Missing su C4 -H41 1.555 1.555 742_ALERT_1_G Angle Calc 120.1(7), Rep 120.00 ...... Missing su C130 -N156 -C104 1.555 1.555 1.555 742_ALERT_1_G Angle Calc 119.9(7), Rep 120.00 ...... Missing su N156 -C130 -C118 1.555 1.555 1.555 742_ALERT_1_G Angle Calc 120.2(10), Rep 120.00 ...... Missing su N156 -C130 -H1301 1.555 1.555 1.555 + several similar alerts These alerts are causd by the rigid group refinement of two Py ligands. See above 795_ALERT_4_B C-Atom in CIF Coordinate List out of Sequence .. C130 061_ALERT_4_C Tmax/Tmin Range Test RR' too Large ............. 0.64 062_ALERT_4_G Rescale T(min) & T(max) by ..................... 0.67 220_ALERT_2_G Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.94 Ratio 241_ALERT_2_G Check High Ueq as Compared to Neighbors for N146 242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C51 242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C56 242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C117 244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C23 244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of C10 341_ALERT_3_G Low Bond Precision on C-C Bonds (x 1000) Ang .. 15 720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 58 790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 6 B F4 790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 8 B F4 790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 10 H2 O 796_ALERT_4_G O-Atom in CIF Coordinate List out of Sequence .. O21 797_ALERT_4_G N-Atom in CIF Coordinate List out of Sequence .. N156 No action taken here. ; #end of refcif _cell_length_a 32.9404(6) _cell_length_b 18.7090(3) _cell_length_c 28.3771(5) _cell_angle_alpha 90 _cell_angle_beta 111.947(2) _cell_angle_gamma 90 _cell_volume 16220.9(6) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c ' _symmetry_space_group_name_Hall '-P 2yc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y,z+1/2 -x,y,-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 0.0181 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' B 0.0090 0.0039 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 0.0311 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' F 0.0727 0.0534 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' Mn -0.5299 2.8052 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C151 H208 B5 F20 Mn6 N27 O20 # Dc = 1.43 Fooo = 6330.00 Mu = 44.94 M = 3485.07 # Found Formula = C125 H181 B4.50 F18 Mn6 N23 O19.50 # Dc = 1.24 FOOO = 6330.00 Mu = 43.90 M = 3038.16 _chemical_formula_sum 'C151 H208 B5 F20 Mn6 N27 O20' _chemical_formula_moiety '[Mn6O2(Oxyme)3(Py)4(MeCN)2(OH)2(NO3)][BF4]5.3MeCN.1H2O.5Py' _chemical_formula_weight 3485.07 _cell_measurement_reflns_used 26656 _cell_measurement_theta_min 2.3596 _cell_measurement_theta_max 73.5586 _cell_measurement_temperature 150 _exptl_crystal_description Block _exptl_crystal_colour Black _exptl_crystal_size_min 0.09 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_max 0.11 _exptl_crystal_density_diffrn 1.43 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 7179 _exptl_absorpt_coefficient_mu 4.494 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_T_min 0.61425 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_detector_area_resol_mean 10.3147 _diffrn_measurement_method '\w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _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 94960 _reflns_number_total 31620 _diffrn_reflns_av_R_equivalents 0.0642 _diffrn_reflns_av_sigmaI/netI 0.1037 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 31620 # Theoretical number of reflections is about 65334 _diffrn_reflns_theta_min 2.362 _diffrn_reflns_theta_max 73.724 _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 67.826 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 40 _reflns_limit_h_min -40 _reflns_limit_h_max 37 _reflns_limit_k_min 0 _reflns_limit_k_max 22 _reflns_limit_l_min 0 _reflns_limit_l_max 35 _reflns_odcompleteness_completeness 99.91 _reflns_odcompleteness_theta 66.49 _reflns_odcompleteness_iscentric 1 _oxford_diffrn_Wilson_B_factor 3.20 _oxford_diffrn_Wilson_scale 1.92 _atom_sites_solution_primary Other #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.49 _refine_diff_density_max 2.25 # 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 19313 _refine_ls_number_restraints 1359 _refine_ls_number_parameters 1565 _oxford_refine_ls_R_factor_ref 0.1377 _refine_ls_wR_factor_ref 0.1548 _refine_ls_goodness_of_fit_ref 1.0970 _refine_ls_shift/su_max 0.0029965 _refine_ls_shift/su_mean 0.0000243 # The values computed from all data _oxford_reflns_number_all 31620 _refine_ls_R_factor_all 0.1694 _refine_ls_wR_factor_all 0.1743 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 19313 _refine_ls_R_factor_gt 0.1377 _refine_ls_wR_factor_gt 0.1548 # 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 'see above notes' # 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: 23.4 23.1 19.6 6.59 ; # Insert your own references if required - in alphabetical order _publ_section_references ; User-defined structure solution reference User-defined data collection reference User defined data reduction User defined cell refinement Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached 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 _atom_site_attached_hydrogens Mn1 Mn 0.26298(4) 0.76158(8) 0.15753(5) 0.0396 1.0000 Uani . . . . . . Mn2 Mn 0.22504(4) 0.75870(8) 0.35145(5) 0.0376 1.0000 Uani . . . . . . Mn3 Mn 0.19594(4) 0.88778(8) 0.27019(5) 0.0383 1.0000 Uani . . . . . . Mn4 Mn 0.35454(4) 0.73492(8) 0.25255(5) 0.0367 1.0000 Uani . . . . . . Mn5 Mn 0.30830(4) 0.89206(8) 0.23224(5) 0.0391 1.0000 Uani . . . . . . Mn6 Mn 0.17425(5) 0.72606(9) 0.23094(5) 0.0456 1.0000 Uani . . . . . . B116 B 0.5157(5) 0.9568(9) 0.3995(6) 0.119(2) 1.0000 Uiso D U . . . . B125 B 0.4050(5) 1.2934(8) 0.3286(6) 0.1012(15) 1.0000 Uiso D U . . . . B144 B 0.0082(7) 0.9142(12) 0.1073(8) 0.145(2) 1.0000 Uiso D U . . . . F2 F 0.4394(3) 1.2769(5) 0.3128(3) 0.1072(17) 1.0000 Uiso D U . . . . F4 F 0.5302(5) 0.8920(7) 0.4187(6) 0.121(2) 0.6000 Uiso D U . . 3 . F5 F 0.4034(3) 1.2393(4) 0.3585(3) 0.1013(16) 1.0000 Uiso D U . . . . F7 F 0.0308(4) 0.9068(6) 0.0770(4) 0.143(2) 1.0000 Uiso D U . . . . F16 F 0.0102(4) 0.8533(6) 0.1353(4) 0.147(2) 1.0000 Uiso D U . . . . F19 F 0.0270(4) 0.9653(6) 0.1429(4) 0.145(2) 1.0000 Uiso D U . . . . F21 F 0.4827(3) 0.9492(5) 0.3528(3) 0.119(2) 1.0000 Uiso D U . . . . F22 F -0.0326(3) 0.9292(6) 0.0809(4) 0.147(2) 1.0000 Uiso D U . . . . F69 F 0.5070(5) 1.0026(8) 0.4296(5) 0.119(2) 0.6000 Uiso D U . . 3 . F98 F 0.5501(5) 0.9846(9) 0.3864(6) 0.119(2) 0.6000 Uiso D U . . 3 . F152 F 0.4148(3) 1.3592(5) 0.3520(3) 0.1061(17) 1.0000 Uiso D U . . . . F153 F 0.3665(2) 1.2980(4) 0.2853(3) 0.0949(16) 1.0000 Uiso D U . . . . O1 O 0.31310(19) 0.7989(3) 0.2100(2) 0.0430 1.0000 Uani . . . . . . O2 O 0.3402(2) 0.6670(4) 0.3764(3) 0.0616(14) 1.0000 Uiso D U . . . . O3 O 0.23379(18) 0.7418(4) 0.2172(2) 0.0457 1.0000 Uani . . . . . . O4 O 0.1908(2) 0.6453(3) 0.2744(2) 0.0503 1.0000 Uani . U . . . . O5 O 0.32720(19) 0.6550(3) 0.2108(2) 0.0422 1.0000 Uani . U . . . . O6 O 0.19254(18) 0.7894(4) 0.2863(2) 0.0444 1.0000 Uani . . . . . . O7 O 0.2620(2) 0.8564(4) 0.2647(2) 0.0514 1.0000 Uani . . . . . . O8 O 0.1612(2) 0.8749(4) 0.1990(2) 0.0503 1.0000 Uani . U . . . . O9 O 0.23570(19) 0.8530(3) 0.1399(2) 0.0444 1.0000 Uani . U . . . . O10 O 0.3065(4) 0.7067(7) 0.2967(4) 0.0626(18) 0.6000 Uiso D U . . 5 . O11 O 0.26353(19) 0.7260(3) 0.4143(2) 0.0423 1.0000 Uani . U . . . . O15 O 0.39011(19) 0.6708(3) 0.3004(2) 0.0457 1.0000 Uani . U . . . . O18 O 0.3617(2) 0.8825(3) 0.2902(2) 0.0440 1.0000 Uani . U . . . . O25 O 0.1540(2) 0.6617(4) 0.1758(2) 0.0522 1.0000 Uani . U . . . . O26 O 0.21297(19) 0.7278(4) 0.1053(2) 0.0476 1.0000 Uani . U . . . . O132 O 0.3197(4) 0.7764(6) 0.3614(5) 0.0656(18) 0.6000 Uiso D U . . 5 . O154 O 0.2004(2) 0.9836(3) 0.2516(2) 0.0439 1.0000 Uani . U . . . . O155 O 0.30403(19) 0.9876(3) 0.2522(2) 0.0438 1.0000 Uani . U . . . . O156 O 0.24690(19) 0.8509(3) 0.3752(2) 0.0432 1.0000 Uani . U . . . . N1 N 0.3256(4) 0.4485(5) 0.1581(5) 0.0819 1.0000 Uani . U . . . . N5 N 0.2158(2) 0.6564(4) 0.3259(2) 0.0406 1.0000 Uani . U . . . . N7 N 0.1283(3) 0.5285(5) 0.1872(3) 0.0619 1.0000 Uani . U . . . . N8 N 0.3177(3) 0.7055(5) 0.3419(3) 0.0655(15) 1.0000 Uiso D U . . . . N10 N 0.2996(2) 0.7813(4) 0.1019(3) 0.0438 1.0000 Uani . U . . . . N11 N 0.4359(4) 0.5530(7) 0.5275(4) 0.0929 1.0000 Uani . U . . . . N15 N 0.3520(3) 0.9499(5) 0.1829(3) 0.0529 1.0000 Uani . U . . . . N20 N 0.3754(2) 1.0650(5) 0.3140(3) 0.0494 1.0000 Uani . U . . . . N23 N 0.2494(3) 0.9694(5) 0.3622(3) 0.0527 1.0000 Uani . U . . . . N24 N 0.2878(2) 0.6634(4) 0.1721(2) 0.0379 1.0000 Uani . U . . . . N41 N 0.4204(4) 0.7515(10) 0.6119(5) 0.1257 1.0000 Uani . U . . . . N147 N 0.3472(2) 0.7645(4) 0.4772(2) 0.0421 1.0000 Uani . U . . . . N149 N 0.1461(2) 0.8071(4) 0.1836(3) 0.0464 1.0000 Uani . U . . . . N150 N 0.2582(2) 0.9106(4) 0.1659(3) 0.0418 1.0000 Uani . U . . . . N151 N 0.1357(3) 1.0658(5) 0.1871(3) 0.0578 1.0000 Uani . U . . . . N153 N 0.3792(3) 0.5408(4) 0.3450(3) 0.0519 1.0000 Uani . U . . . . N154 N 0.1706(3) 0.7828(5) 0.0119(3) 0.0650 1.0000 Uani . U . . . . N155 N 0.2339(2) 0.9082(4) 0.3424(3) 0.0405 1.0000 Uani . U . . . . N157 N 0.1002(3) 0.7113(5) 0.2329(3) 0.0635 1.0000 Uani . U . . . . N158 N 0.3788(2) 0.8175(4) 0.3021(2) 0.0370 1.0000 Uani . U . . . . N159 N 0.4075(2) 0.7468(4) 0.2209(2) 0.0438 1.0000 Uani . U . . . . C1 C 0.0977(3) 0.7331(6) 0.1169(3) 0.0464 1.0000 Uani . U . . . . C2 C 0.2870(4) 1.2256(7) 0.4235(4) 0.0740 1.0000 Uani . U . . . . C3 C 0.2657(3) 1.0385(5) 0.1692(3) 0.0438 1.0000 Uani . U . . . . C5 C 0.3983(4) 0.3817(10) 0.1996(5) 0.1090 1.0000 Uani . U . . . . C6 C 0.0867(4) 0.5200(8) 0.1960(6) 0.0889 1.0000 Uani . U . . . . C7 C 0.3570(5) 0.4195(9) 0.1750(5) 0.0826 1.0000 Uani . U . . . . C8 C 0.3059(3) 0.6541(5) 0.4823(3) 0.0388 1.0000 Uani . U . . . . C9 C 0.1774(3) 0.5273(7) 0.0375(4) 0.0596 1.0000 Uani . U . . . . C10 C 0.4498(4) 0.7913(10) 0.6164(5) 0.0950 1.0000 Uani . U . . . . C11 C 0.2189(3) 1.1688(5) 0.2859(3) 0.0508 1.0000 Uani . U . . . . C12 C 0.2561(3) 1.0995(5) 0.1394(4) 0.0523 1.0000 Uani . U . . . . C13 C 0.2463(3) 0.9722(5) 0.1449(3) 0.0459 1.0000 Uani . U . . . . C14 C 0.3200(4) 0.8619(7) 0.0499(4) 0.0658 1.0000 Uani . U . . . . C15 C 0.2533(3) 1.1010(5) 0.3607(3) 0.0459 1.0000 Uani . U . . . . C16 C 0.0980(3) 0.6037(6) 0.1103(3) 0.0526 1.0000 Uani . U . . . . C17 C 0.1152(3) 0.8014(6) 0.1403(3) 0.0497 1.0000 Uani . U . . . . C18 C 0.2039(3) 1.1056(5) 0.2573(3) 0.0469 1.0000 Uani . U . . . . C19 C 0.3249(3) 0.7216(5) 0.5073(3) 0.0415 1.0000 Uani . U . . . . C20 C 0.0598(3) 0.6082(7) 0.0678(4) 0.0608 1.0000 Uani . U . . . . C21 C 0.4901(3) 0.6921(7) 0.4412(3) 0.0557 1.0000 Uani . U . . . . C22 C 0.2393(3) 1.0372(5) 0.3341(3) 0.0422 1.0000 Uani . U . . . . C23 C 0.4538(4) 0.5656(8) 0.5692(4) 0.0756 1.0000 Uani . U . . . . C24 C 0.1325(4) 1.0210(6) 0.1016(4) 0.0591 1.0000 Uani . U . . . . C25 C 0.2447(3) 1.1667(6) 0.3382(3) 0.0499 1.0000 Uani . U . . . . C26 C 0.3181(3) 0.5883(5) 0.5043(3) 0.0412 1.0000 Uani . U . . . . C27 C 0.4689(4) 0.7573(8) 0.1774(4) 0.0752 1.0000 Uani . U . . . . C28 C 0.2145(3) 1.0399(5) 0.2813(3) 0.0412 1.0000 Uani . U . . . . C29 C 0.0401(3) 0.6720(7) 0.0477(4) 0.0584 1.0000 Uani . U . . . . C30 C 0.2691(3) 0.6053(5) 0.1494(3) 0.0425 1.0000 Uani . U . . . . C31 C 0.2698(3) 0.5311(5) 0.4292(3) 0.0409 1.0000 Uani . U . . . . C32 C 0.1199(3) 0.5331(6) 0.1313(4) 0.0602 1.0000 Uani . U . . . . C33 C 0.2991(3) 1.1692(6) 0.2117(4) 0.0556 1.0000 Uani . U . . . . C34 C 0.4500(4) 0.8171(8) 0.1864(4) 0.0730 1.0000 Uani . U . . . . C35 C 0.4251(3) 0.5504(6) 0.3475(4) 0.0551 1.0000 Uani . U . . . . C36 C 0.0587(3) 0.7345(6) 0.0733(3) 0.0540 1.0000 Uani . U . . . . C37 C 0.5267(3) 0.7004(8) 0.4949(4) 0.0668 1.0000 Uani . U . . . . C38 C 0.4426(3) 0.6198(6) 0.3710(3) 0.0479 1.0000 Uani . U . . . . C39 C 0.2506(5) 1.2935(6) 0.1532(5) 0.0773 1.0000 Uani . U . . . . C40 C 0.3424(4) 0.4563(5) 0.5591(3) 0.0596 1.0000 Uani . U . . . . C41 C 0.3548(4) 0.8189(7) 0.0530(4) 0.0642 1.0000 Uani . U . . . . C42 C 0.4767(4) 0.5875(10) 0.6216(5) 0.1067 1.0000 Uani . U . . . . C44 C 0.3001(3) 0.5256(5) 0.4788(3) 0.0402 1.0000 Uani . U . . . . C45 C 0.4694(3) 0.7529(6) 0.4153(3) 0.0501 1.0000 Uani . U . . . . C46 C 0.2927(3) 1.0425(5) 0.2210(3) 0.0425 1.0000 Uani . U . . . . C47 C 0.1173(3) 0.6677(6) 0.1351(3) 0.0460 1.0000 Uani . U . . . . C48 C 0.2059(4) 0.4828(5) 0.2181(4) 0.0558 1.0000 Uani . U . . . . C49 C 0.4229(3) 0.6810(5) 0.3455(3) 0.0431 1.0000 Uani . U . . . . C50 C 0.3087(3) 1.1098(5) 0.2414(3) 0.0451 1.0000 Uani . U . . . . C51 C -0.0018(3) 0.6770(7) -0.0013(4) 0.0706 1.0000 Uani . U . . . . C52 C 0.4857(4) 0.8375(9) 0.6243(6) 0.1003 1.0000 Uani . U . . . . C53 C 0.4126(3) 0.8132(5) 0.3446(3) 0.0440 1.0000 Uani . U . . . . C54 C 0.1947(4) 0.7605(8) -0.0211(4) 0.0764 1.0000 Uani . U . . . . C55 C 0.2148(3) 0.5347(6) 0.0824(3) 0.0516 1.0000 Uani . U . . . . C56 C 0.1641(4) 0.4533(7) 0.0133(5) 0.0749 1.0000 Uani . U . . . . C57 C 0.2722(3) 1.1653(6) 0.1594(3) 0.0531 1.0000 Uani . U . . . . C58 C 0.4348(3) 0.7479(5) 0.3669(3) 0.0426 1.0000 Uani . U . . . . C59 C 0.4189(3) 0.8110(6) 0.2091(4) 0.0556 1.0000 Uani . U . . . . C60 C 0.1667(3) 0.6556(6) 0.0396(3) 0.0541 1.0000 Uani . U . . . . C61 C 0.3142(3) 0.4510(5) 0.5031(3) 0.0468 1.0000 Uani . U . . . . C62 C 0.3532(3) 0.8390(5) 0.4924(3) 0.0475 1.0000 Uani . U . . . . C63 C 0.1068(4) 1.0866(8) 0.2145(4) 0.0737 1.0000 Uani . U . . . . C64 C 0.1330(4) 0.8909(6) 0.0299(4) 0.0613 1.0000 Uani . U . . . . C65 C 0.2217(5) 1.2841(7) 0.3616(5) 0.0831 1.0000 Uani . U . . . . C66 C 0.2735(3) 0.4065(5) 0.4977(4) 0.0502 1.0000 Uani . U . . . . C67 C 0.2571(3) 0.5982(5) 0.4053(3) 0.0420 1.0000 Uani . U . . . . C68 C 0.3797(3) 0.5175(6) 0.3952(3) 0.0581 1.0000 Uani . U . . . . C70 C 0.3978(3) 1.0621(6) 0.3698(3) 0.0492 1.0000 Uani . U . . . . C71 C 0.4765(3) 0.6256(6) 0.4191(3) 0.0550 1.0000 Uani . U . . . . C72 C 0.1769(3) 1.1115(5) 0.2017(3) 0.0528 1.0000 Uani . U . . . . C73 C 0.2290(3) 0.5992(5) 0.3526(3) 0.0451 1.0000 Uani . U . . . . C74 C 0.2739(3) 0.6615(5) 0.4321(3) 0.0383 1.0000 Uani . U . . . . C75 C 0.3363(3) 1.1138(6) 0.2980(3) 0.0472 1.0000 Uani . U . . . . C76 C 0.3773(3) 0.9641(6) 0.4798(4) 0.0555 1.0000 Uani . U . . . . C77 C 0.3726(3) 1.0179(6) 0.3956(3) 0.0526 1.0000 Uani . U . . . . C79 C 0.2649(4) 1.2344(6) 0.1270(4) 0.0705 1.0000 Uani . U . . . . C80 C 0.4056(3) 1.0822(7) 0.2875(4) 0.0589 1.0000 Uani . U . . . . C81 C 0.2034(3) 0.6625(6) 0.0850(3) 0.0469 1.0000 Uani . U . . . . C82 C 0.2611(4) 1.2378(6) 0.3676(4) 0.0637 1.0000 Uani . U . . . . C83 C -0.0192(4) 0.6023(8) -0.0219(6) 0.1047 1.0000 Uani . U . . . . C84 C 0.5447(4) 0.6268(8) 0.5181(4) 0.0814 1.0000 Uani . U . . . . C85 C 0.2931(4) 0.8408(6) 0.0746(3) 0.0538 1.0000 Uani . U . . . . C86 C 0.1587(4) 0.4687(6) 0.2122(5) 0.0719 1.0000 Uani . U . . . . C88 C 0.3335(3) 0.7370(6) 0.1043(3) 0.0520 1.0000 Uani . U . . . . C89 C 0.1413(3) 0.7240(6) 0.0172(3) 0.0578 1.0000 Uani . U . . . . C90 C 0.4264(3) 0.6892(6) 0.2114(3) 0.0494 1.0000 Uani . U . . . . C92 C 0.1542(3) 0.5890(7) 0.0172(4) 0.0583 1.0000 Uani . U . . . . C93 C 0.3738(3) 0.8848(6) 0.4623(4) 0.0556 1.0000 Uani . U . . . . C94 C 0.3089(5) 1.2548(8) 0.1241(5) 0.0995 1.0000 Uani . U . . . . C95 C 0.1101(4) 1.0626(6) 0.1313(4) 0.0608 1.0000 Uani . U . . . . C96 C 0.3400(3) 0.4120(5) 0.4756(4) 0.0495 1.0000 Uani . U . . . . C97 C 0.3894(3) 0.7267(6) 0.4817(4) 0.0524 1.0000 Uani . U . . . . C99 C 0.1216(4) 0.9672(7) 0.0153(4) 0.0721 1.0000 Uani . U . . . . C100 C 0.3066(4) 0.4841(7) 0.2971(4) 0.0688 1.0000 Uani . U . . . . C103 C 0.0629(4) 0.7120(10) 0.2117(6) 0.0986 1.0000 Uani . U . . . . C105 C 0.3622(4) 1.0330(9) 0.1158(4) 0.0933 1.0000 Uani . U . . . . C106 C 0.3988(4) 1.0112(6) 0.4517(3) 0.0579 1.0000 Uani . U . . . . C107 C 0.2287(3) 0.6016(5) 0.1058(3) 0.0463 1.0000 Uani . U . . . . C108 C 0.1479(4) 0.8530(7) -0.0063(4) 0.0649 1.0000 Uani . U . . . . C109 C 0.4579(3) 0.6917(7) 0.1896(4) 0.0655 1.0000 Uani . U . . . . C111 C 0.2345(4) 0.4218(6) 0.2464(4) 0.0643 1.0000 Uani . U . . . . C112 C 0.3616(4) 0.7567(7) 0.0804(4) 0.0628 1.0000 Uani . U . . . . C113 C 0.3531(3) 0.4923(5) 0.3018(4) 0.0523 1.0000 Uani . U . . . . C114 C 0.2014(4) 0.4176(7) 0.0053(6) 0.0879 1.0000 Uani . U . . . . C115 C 0.2826(4) 0.4321(7) 0.2545(4) 0.0679 1.0000 Uani . U . . . . C117 C 0.3571(3) 0.9857(6) 0.1536(3) 0.0535 1.0000 Uani . U . . . . C120 C 0.5073(4) 0.7354(8) 0.5306(4) 0.0814 1.0000 Uani . U . . . . C121 C 0.5636(3) 0.7443(9) 0.4916(5) 0.0872 1.0000 Uani . U . . . . C122 C 0.0163(5) 0.7075(12) 0.1798(8) 0.1520 1.0000 Uani . U . . . . C123 C 0.2330(5) 1.2232(6) 0.0739(4) 0.0929 1.0000 Uani . U . . . . C126 C 0.1537(5) 0.4052(8) 0.0514(6) 0.0978 1.0000 Uani . U . . . . C131 C 0.1028(4) 1.0101(7) 0.0464(4) 0.0683 1.0000 Uani . U . . . . C134 C -0.0379(4) 0.7108(9) 0.0108(6) 0.1065 1.0000 Uani . U . . . . C138 C 0.1232(5) 0.4583(9) -0.0343(6) 0.1209 1.0000 Uani . U . . . . C139 C 0.2894(5) 1.2777(7) 0.3442(5) 0.0813 1.0000 Uani . U . . . . C145 C 0.0078(5) 0.7176(10) -0.0416(5) 0.1104 1.0000 Uani . U . . . . N156 N 0.1357(2) 0.9142(5) 0.2905(3) 0.0849(18) 1.0000 Uiso G U . . . . C130 C 0.1405(2) 0.9398(5) 0.3383(3) 0.0887(19) 1.0000 Uiso G U . . . . C118 C 0.1036(3) 0.9568(5) 0.3489(3) 0.093(2) 1.0000 Uiso G U . . . . C69 C 0.0621(2) 0.9482(5) 0.3116(4) 0.094(2) 1.0000 Uiso G U . . . . C140 C 0.0574(2) 0.9226(5) 0.2638(3) 0.092(2) 1.0000 Uiso G U . . . . C104 C 0.0942(3) 0.9057(5) 0.2533(3) 0.0886(19) 1.0000 Uiso G U . . . . N146 N 0.1728(3) 0.7593(5) 0.3815(3) 0.092(2) 1.0000 Uiso G U . . . . C43 C 0.1789(3) 0.8012(5) 0.4242(3) 0.093(2) 1.0000 Uiso G U . . . . C110 C 0.1464(3) 0.8044(5) 0.4445(3) 0.097(2) 1.0000 Uiso G U . . . . C78 C 0.1079(3) 0.7656(6) 0.4221(4) 0.100(2) 1.0000 Uiso G U . . . . C87 C 0.1018(3) 0.7237(5) 0.3794(4) 0.100(2) 1.0000 Uiso G U . . . . C4 C 0.1343(3) 0.7206(5) 0.3591(3) 0.097(2) 1.0000 Uiso G U . . . . O21 O 0.500000(10) 1.2616(14) 0.250000(10) 0.200(10) 1.0000 Uiso S . . . . . B26 B 0.1113(4) 1.2835(6) 0.1552(4) 0.169(3) 1.0000 Uiso D U . . . . B30 B 0.5000 0.5080(12) 0.2500 0.075(3) 1.0000 Uiso S U . . . . F1 F 0.5000 0.4331(5) 0.2500 0.076(2) 1.0000 Uiso S U . . . . F137 F 0.1244(4) 1.2558(6) 0.1193(4) 0.172(3) 1.0000 Uiso D U . . . . F8 F 0.0809(3) 1.2407(6) 0.1606(4) 0.171(3) 1.0000 Uiso D U . . . . F13 F 0.1458(3) 1.2899(6) 0.1997(4) 0.166(3) 1.0000 Uiso D U . . . . F14 F 0.0939(4) 1.3497(5) 0.1401(4) 0.168(3) 1.0000 Uiso D U . . . . F9 F 0.4926(5) 0.9351(9) 0.4314(5) 0.071(4) 0.4000 Uiso D . . . 4 . F25 F 0.5528(6) 0.9182(13) 0.4108(9) 0.125(8) 0.4000 Uiso D . . . 4 . F60 F 0.5257(9) 1.0299(10) 0.4105(10) 0.186(14) 0.4000 Uiso D . . . 4 . O12 O 0.2925(5) 0.7582(7) 0.3362(5) 0.046(3) 0.4000 Uiso D . . . 6 . O13 O 0.3009(5) 0.6584(8) 0.2974(5) 0.047(4) 0.4000 Uiso D . . . 6 . F500 F 0.5000 0.5312(5) 0.2500 0.096(4) 3.0000 Uiso S . . . . . H21 H 0.2961 1.2704 0.4399 0.0882 1.0000 Uiso R . . . . . H22 H 0.3120 1.1973 0.4275 0.0882 1.0000 Uiso R . . . . . H23 H 0.2693 1.2017 0.4383 0.0882 1.0000 Uiso R . . . . . H51 H 0.4062 0.3573 0.1750 0.1298 1.0000 Uiso R . . . . . H52 H 0.4204 0.4156 0.2169 0.1298 1.0000 Uiso R . . . . . H53 H 0.3954 0.3483 0.2234 0.1298 1.0000 Uiso R . . . . . H61 H 0.0931 0.5172 0.2315 0.1044 1.0000 Uiso R . . . . . H62 H 0.0681 0.5597 0.1822 0.1044 1.0000 Uiso R . . . . . H63 H 0.0725 0.4773 0.1801 0.1044 1.0000 Uiso R . . . . . H111 H 0.2114 1.2138 0.2694 0.0599 1.0000 Uiso R . . . . . H121 H 0.2382 1.0957 0.1044 0.0624 1.0000 Uiso R . . . . . H131 H 0.2239 0.9741 0.1120 0.0544 1.0000 Uiso R . . . . . H141 H 0.3145 0.9051 0.0308 0.0799 1.0000 Uiso R . . . . . H151 H 0.2696 1.0985 0.3962 0.0544 1.0000 Uiso R . . . . . H171 H 0.1027 0.8439 0.1224 0.0588 1.0000 Uiso R . . . . . H191 H 0.3461 0.7112 0.5400 0.0489 1.0000 Uiso R . . . . . H192 H 0.3023 0.7499 0.5108 0.0489 1.0000 Uiso R . . . . . H201 H 0.0464 0.5651 0.0517 0.0711 1.0000 Uiso R . . . . . H241 H 0.1580 1.0460 0.1028 0.0708 1.0000 Uiso R . . . . . H242 H 0.1406 0.9754 0.1170 0.0708 1.0000 Uiso R . . . . . H261 H 0.3394 0.5856 0.5379 0.0498 1.0000 Uiso R . . . . . H271 H 0.4899 0.7611 0.1621 0.0891 1.0000 Uiso R . . . . . H301 H 0.2830 0.5612 0.1626 0.0508 1.0000 Uiso R . . . . . H311 H 0.2574 0.4888 0.4110 0.0485 1.0000 Uiso R . . . . . H321 H 0.1469 0.5300 0.1267 0.0707 1.0000 Uiso R . . . . . H322 H 0.1014 0.4949 0.1139 0.0707 1.0000 Uiso R . . . . . H331 H 0.3105 1.2142 0.2261 0.0654 1.0000 Uiso R . . . . . H341 H 0.4578 0.8627 0.1778 0.0865 1.0000 Uiso R . . . . . H351 H 0.4429 0.5129 0.3672 0.0659 1.0000 Uiso R . . . . . H352 H 0.4252 0.5488 0.3141 0.0659 1.0000 Uiso R . . . . . H361 H 0.0451 0.7790 0.0608 0.0644 1.0000 Uiso R . . . . . H391 H 0.2462 1.3360 0.1335 0.0915 1.0000 Uiso R . . . . . H392 H 0.2724 1.3016 0.1859 0.0915 1.0000 Uiso R . . . . . H393 H 0.2240 1.2802 0.1566 0.0915 1.0000 Uiso R . . . . . H401 H 0.3505 0.4098 0.5729 0.0727 1.0000 Uiso R . . . . . H402 H 0.3681 0.4829 0.5630 0.0727 1.0000 Uiso R . . . . . H403 H 0.3266 0.4799 0.5765 0.0727 1.0000 Uiso R . . . . . H411 H 0.3742 0.8326 0.0368 0.0779 1.0000 Uiso R . . . . . H421 H 0.4789 0.5477 0.6432 0.1275 1.0000 Uiso R . . . . . H422 H 0.5051 0.6038 0.6260 0.1275 1.0000 Uiso R . . . . . H423 H 0.4610 0.6249 0.6301 0.1275 1.0000 Uiso R . . . . . H451 H 0.4783 0.7986 0.4302 0.0580 1.0000 Uiso R . . . . . H481 H 0.2153 0.5261 0.2365 0.0662 1.0000 Uiso R . . . . . H482 H 0.2076 0.4874 0.1856 0.0662 1.0000 Uiso R . . . . . H521 H 0.4834 0.8580 0.5928 0.1240 1.0000 Uiso R . . . . . H522 H 0.4856 0.8743 0.6473 0.1240 1.0000 Uiso R . . . . . H523 H 0.5122 0.8112 0.6380 0.1240 1.0000 Uiso R . . . . . H531 H 0.4236 0.8566 0.3621 0.0520 1.0000 Uiso R . . . . . H541 H 0.2128 0.7986 -0.0240 0.0913 1.0000 Uiso R . . . . . H542 H 0.1743 0.7483 -0.0539 0.0913 1.0000 Uiso R . . . . . H543 H 0.2124 0.7202 -0.0064 0.0913 1.0000 Uiso R . . . . . H551 H 0.2313 0.4933 0.0973 0.0612 1.0000 Uiso R . . . . . H591 H 0.4057 0.8527 0.2161 0.0669 1.0000 Uiso R . . . . . H621 H 0.3715 0.8413 0.5273 0.0566 1.0000 Uiso R . . . . . H622 H 0.3253 0.8585 0.4877 0.0566 1.0000 Uiso R . . . . . H631 H 0.0818 1.0565 0.2042 0.0916 1.0000 Uiso R . . . . . H632 H 0.0979 1.1349 0.2067 0.0916 1.0000 Uiso R . . . . . H633 H 0.1224 1.0818 0.2500 0.0916 1.0000 Uiso R . . . . . H641 H 0.1557 0.8895 0.0626 0.0730 1.0000 Uiso R . . . . . H642 H 0.1078 0.8672 0.0310 0.0730 1.0000 Uiso R . . . . . H651 H 0.2052 1.2919 0.3265 0.0994 1.0000 Uiso R . . . . . H652 H 0.2314 1.3288 0.3779 0.0994 1.0000 Uiso R . . . . . H653 H 0.2038 1.2610 0.3766 0.0994 1.0000 Uiso R . . . . . H661 H 0.2554 0.4025 0.4628 0.0604 1.0000 Uiso R . . . . . H662 H 0.2576 0.4294 0.5154 0.0604 1.0000 Uiso R . . . . . H663 H 0.2821 0.3602 0.5115 0.0604 1.0000 Uiso R . . . . . H681 H 0.3504 0.5118 0.3932 0.0682 1.0000 Uiso R . . . . . H682 H 0.3941 0.5523 0.4202 0.0682 1.0000 Uiso R . . . . . H683 H 0.3947 0.4732 0.4041 0.0682 1.0000 Uiso R . . . . . H701 H 0.4011 1.1094 0.3830 0.0582 1.0000 Uiso R . . . . . H702 H 0.4258 1.0411 0.3776 0.0582 1.0000 Uiso R . . . . . H711 H 0.4901 0.5836 0.4368 0.0650 1.0000 Uiso R . . . . . H721 H 0.1687 1.1600 0.1935 0.0620 1.0000 Uiso R . . . . . H722 H 0.1939 1.0958 0.1829 0.0620 1.0000 Uiso R . . . . . H731 H 0.2194 0.5546 0.3362 0.0535 1.0000 Uiso R . . . . . H751 H 0.3463 1.1615 0.3061 0.0570 1.0000 Uiso R . . . . . H752 H 0.3185 1.1008 0.3163 0.0570 1.0000 Uiso R . . . . . H761 H 0.3942 0.9661 0.5152 0.0651 1.0000 Uiso R . . . . . H762 H 0.3487 0.9817 0.4735 0.0651 1.0000 Uiso R . . . . . H771 H 0.3456 1.0409 0.3907 0.0613 1.0000 Uiso R . . . . . H772 H 0.3671 0.9716 0.3809 0.0613 1.0000 Uiso R . . . . . H801 H 0.3897 1.0837 0.2519 0.0709 1.0000 Uiso R . . . . . H802 H 0.4189 1.1273 0.2988 0.0709 1.0000 Uiso R . . . . . H803 H 0.4276 1.0463 0.2951 0.0709 1.0000 Uiso R . . . . . H831 H -0.0447 0.6070 -0.0518 0.1255 1.0000 Uiso R . . . . . H832 H 0.0027 0.5771 -0.0295 0.1255 1.0000 Uiso R . . . . . H833 H -0.0261 0.5767 0.0030 0.1255 1.0000 Uiso R . . . . . H841 H 0.5669 0.6336 0.5508 0.0970 1.0000 Uiso R . . . . . H842 H 0.5567 0.6027 0.4968 0.0970 1.0000 Uiso R . . . . . H843 H 0.5217 0.5990 0.5212 0.0970 1.0000 Uiso R . . . . . H851 H 0.2688 0.8703 0.0720 0.0627 1.0000 Uiso R . . . . . H861 H 0.1578 0.4604 0.2448 0.0847 1.0000 Uiso R . . . . . H862 H 0.1490 0.4271 0.1918 0.0847 1.0000 Uiso R . . . . . H881 H 0.3378 0.6931 0.1223 0.0622 1.0000 Uiso R . . . . . H891 H 0.1271 0.7401 0.0389 0.0684 1.0000 Uiso R . . . . . H892 H 0.1199 0.7135 -0.0154 0.0684 1.0000 Uiso R . . . . . H901 H 0.4178 0.6438 0.2195 0.0581 1.0000 Uiso R . . . . . H921 H 0.1290 0.5858 -0.0132 0.0697 1.0000 Uiso R . . . . . H931 H 0.4023 0.8671 0.4677 0.0659 1.0000 Uiso R . . . . . H932 H 0.3562 0.8822 0.4271 0.0659 1.0000 Uiso R . . . . . H941 H 0.3181 1.2175 0.1076 0.1184 1.0000 Uiso R . . . . . H942 H 0.3060 1.2979 0.1054 0.1184 1.0000 Uiso R . . . . . H943 H 0.3300 1.2612 0.1575 0.1184 1.0000 Uiso R . . . . . H951 H 0.1059 1.1102 0.1188 0.0731 1.0000 Uiso R . . . . . H952 H 0.0825 1.0413 0.1256 0.0731 1.0000 Uiso R . . . . . H961 H 0.3224 0.4082 0.4405 0.0585 1.0000 Uiso R . . . . . H962 H 0.3656 0.4387 0.4796 0.0585 1.0000 Uiso R . . . . . H963 H 0.3480 0.3656 0.4895 0.0585 1.0000 Uiso R . . . . . H971 H 0.4033 0.7528 0.4632 0.0641 1.0000 Uiso R . . . . . H972 H 0.4083 0.7241 0.5164 0.0641 1.0000 Uiso R . . . . . H973 H 0.3829 0.6797 0.4681 0.0641 1.0000 Uiso R . . . . . H991 H 0.1476 0.9905 0.0167 0.0863 1.0000 Uiso R . . . . . H992 H 0.1009 0.9674 -0.0187 0.0863 1.0000 Uiso R . . . . . H1001 H 0.2926 0.5294 0.2897 0.0802 1.0000 Uiso R . . . . . H1002 H 0.3058 0.4666 0.3282 0.0802 1.0000 Uiso R . . . . . H1051 H 0.3921 1.0347 0.1200 0.1129 1.0000 Uiso R . . . . . H1052 H 0.3524 1.0797 0.1196 0.1129 1.0000 Uiso R . . . . . H1053 H 0.3453 1.0152 0.0830 0.1129 1.0000 Uiso R . . . . . H1061 H 0.4026 1.0576 0.4663 0.0674 1.0000 Uiso R . . . . . H1062 H 0.4266 0.9916 0.4561 0.0674 1.0000 Uiso R . . . . . H1081 H 0.1678 0.8835 -0.0139 0.0776 1.0000 Uiso R . . . . . H1082 H 0.1231 0.8444 -0.0364 0.0776 1.0000 Uiso R . . . . . H1091 H 0.4714 0.6495 0.1839 0.0776 1.0000 Uiso R . . . . . H1111 H 0.2324 0.4181 0.2788 0.0765 1.0000 Uiso R . . . . . H1112 H 0.2243 0.3789 0.2279 0.0765 1.0000 Uiso R . . . . . H1121 H 0.3855 0.7266 0.0826 0.0744 1.0000 Uiso R . . . . . H1131 H 0.3536 0.5114 0.2710 0.0603 1.0000 Uiso R . . . . . H1132 H 0.3664 0.4464 0.3076 0.0603 1.0000 Uiso R . . . . . H1141 H 0.1922 0.3721 -0.0097 0.1040 1.0000 Uiso R . . . . . H1142 H 0.2107 0.4459 -0.0166 0.1040 1.0000 Uiso R . . . . . H1143 H 0.2250 0.4118 0.0370 0.1040 1.0000 Uiso R . . . . . H1151 H 0.2841 0.4496 0.2237 0.0795 1.0000 Uiso R . . . . . H1152 H 0.2967 0.3870 0.2624 0.0795 1.0000 Uiso R . . . . . H1201 H 0.5295 0.7407 0.5634 0.0947 1.0000 Uiso R . . . . . H1202 H 0.4958 0.7810 0.5177 0.0947 1.0000 Uiso R . . . . . H1203 H 0.4846 0.7060 0.5328 0.0947 1.0000 Uiso R . . . . . H1211 H 0.5858 0.7493 0.5244 0.1031 1.0000 Uiso R . . . . . H1212 H 0.5529 0.7901 0.4784 0.1031 1.0000 Uiso R . . . . . H1213 H 0.5754 0.7213 0.4697 0.1031 1.0000 Uiso R . . . . . H1221 H -0.0008 0.7306 0.1958 0.1763 1.0000 Uiso R . . . . . H1222 H 0.0117 0.7301 0.1482 0.1763 1.0000 Uiso R . . . . . H1223 H 0.0080 0.6587 0.1741 0.1763 1.0000 Uiso R . . . . . H1231 H 0.2430 1.1857 0.0584 0.1126 1.0000 Uiso R . . . . . H1232 H 0.2305 1.2661 0.0551 0.1126 1.0000 Uiso R . . . . . H1233 H 0.2053 1.2110 0.0746 0.1126 1.0000 Uiso R . . . . . H1261 H 0.1455 0.3592 0.0367 0.1140 1.0000 Uiso R . . . . . H1262 H 0.1789 0.4010 0.0818 0.1140 1.0000 Uiso R . . . . . H1263 H 0.1304 0.4251 0.0590 0.1140 1.0000 Uiso R . . . . . H1311 H 0.0956 1.0560 0.0312 0.0833 1.0000 Uiso R . . . . . H1312 H 0.0769 0.9869 0.0457 0.0833 1.0000 Uiso R . . . . . H1341 H -0.0636 0.7141 -0.0191 0.1284 1.0000 Uiso R . . . . . H1342 H -0.0293 0.7573 0.0244 0.1284 1.0000 Uiso R . . . . . H1343 H -0.0437 0.6822 0.0352 0.1284 1.0000 Uiso R . . . . . H1381 H 0.1158 0.4120 -0.0485 0.1470 1.0000 Uiso R . . . . . H1382 H 0.1283 0.4890 -0.0582 0.1470 1.0000 Uiso R . . . . . H1383 H 0.0999 0.4768 -0.0259 0.1470 1.0000 Uiso R . . . . . H1391 H 0.2730 1.2852 0.3091 0.0960 1.0000 Uiso R . . . . . H1392 H 0.2980 1.3226 0.3606 0.0960 1.0000 Uiso R . . . . . H1393 H 0.3147 1.2502 0.3481 0.0960 1.0000 Uiso R . . . . . H1451 H -0.0180 0.7204 -0.0713 0.1343 1.0000 Uiso R . . . . . H1452 H 0.0173 0.7645 -0.0296 0.1343 1.0000 Uiso R . . . . . H1453 H 0.0301 0.6939 -0.0492 0.1343 1.0000 Uiso R . . . . . H1301 H 0.1688(3) 0.9456(8) 0.3637(4) 0.1065 1.0000 Uiso G . . . . . H1181 H 0.1069(4) 0.9742(8) 0.3815(3) 0.1114 1.0000 Uiso G . . . . . H691 H 0.0369(3) 0.9598(8) 0.3188(5) 0.1129 1.0000 Uiso G . . . . . H1401 H 0.0290(2) 0.9168(8) 0.2384(4) 0.1105 1.0000 Uiso G . . . . . H1041 H 0.0910(4) 0.8882(7) 0.2206(3) 0.1061 1.0000 Uiso G . . . . . H431 H 0.2052(3) 0.8277(7) 0.4395(5) 0.1124 1.0000 Uiso G . . . . . H1101 H 0.1506(5) 0.8330(7) 0.4736(4) 0.1161 1.0000 Uiso G . . . . . H781 H 0.0858(4) 0.7678(8) 0.4359(5) 0.1196 1.0000 Uiso G . . . . . H871 H 0.0755(3) 0.6973(7) 0.3641(5) 0.1196 1.0000 Uiso G . . . . . H41 H 0.1301(4) 0.6920(7) 0.3300(4) 0.1160 1.0000 Uiso G . . . . . H211 H 0.4955 1.2326 0.2706 0.2348 1.0000 Uiso R . . . . . H70 H 0.2778 0.8341 0.2913 0.0598 1.0000 Uiso R . . . . . H30 H 0.2567 0.7304 0.2424 0.0540 1.0000 Uiso R . . . . . H1510 H 0.1441 1.0233 0.1963 0.0692 1.0000 Uiso R . . . . . H1540 H 0.1898 0.7902 0.0414 0.0775 1.0000 Uiso R . . . . . H7 H 0.1402 0.5672 0.2012 0.0714 1.0000 Uiso R . . . . . H1530 H 0.3671 0.5817 0.3390 0.0617 1.0000 Uiso R . . . . . H1470 H 0.3303 0.7632 0.4461 0.0493 1.0000 Uiso R . . . . . H20 H 0.3657 1.0232 0.3044 0.0583 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 Mn1 0.0418(7) 0.0517(9) 0.0258(6) -0.0067(6) 0.0132(5) -0.0088(7) Mn2 0.0341(6) 0.0555(9) 0.0245(6) -0.0023(6) 0.0124(5) -0.0082(6) Mn3 0.0381(7) 0.0532(9) 0.0243(6) 0.0003(6) 0.0127(5) -0.0105(7) Mn4 0.0371(7) 0.0505(9) 0.0255(6) -0.0059(6) 0.0151(5) -0.0068(6) Mn5 0.0422(7) 0.0478(9) 0.0266(6) -0.0049(6) 0.0119(6) -0.0093(7) Mn6 0.0424(8) 0.0640(10) 0.0246(6) -0.0032(6) 0.0057(6) -0.0122(7) O1 0.048(3) 0.050(4) 0.038(3) -0.010(3) 0.024(3) -0.008(3) O3 0.038(3) 0.068(4) 0.036(3) -0.010(3) 0.020(2) -0.012(3) O4 0.071(4) 0.046(4) 0.027(2) 0.000(2) 0.010(2) -0.014(3) O5 0.049(3) 0.032(3) 0.043(3) -0.006(2) 0.013(2) -0.006(3) O6 0.038(3) 0.066(4) 0.034(3) -0.003(3) 0.018(2) -0.020(3) O7 0.054(4) 0.066(4) 0.050(3) -0.019(3) 0.038(3) -0.023(3) O8 0.063(4) 0.054(3) 0.032(3) -0.001(3) 0.015(3) -0.015(3) O9 0.045(3) 0.060(3) 0.028(3) -0.012(2) 0.013(2) -0.015(3) O11 0.050(3) 0.043(3) 0.034(3) -0.006(2) 0.015(2) -0.010(3) O15 0.047(3) 0.057(4) 0.038(3) 0.000(2) 0.021(2) -0.004(3) O18 0.059(3) 0.036(3) 0.035(3) -0.007(2) 0.016(3) -0.012(2) O25 0.045(3) 0.071(4) 0.037(3) -0.002(3) 0.011(2) -0.013(3) O26 0.046(3) 0.061(3) 0.034(3) -0.003(3) 0.013(2) -0.003(3) O154 0.060(4) 0.045(3) 0.033(3) 0.002(2) 0.024(3) -0.015(3) O155 0.042(3) 0.062(3) 0.032(3) -0.002(2) 0.018(2) -0.013(3) O156 0.045(3) 0.054(3) 0.027(3) -0.007(2) 0.009(2) -0.011(3) N1 0.116(8) 0.051(6) 0.103(8) 0.016(5) 0.068(7) 0.011(5) N5 0.041(4) 0.046(4) 0.031(2) -0.007(2) 0.009(2) -0.016(3) N7 0.071(4) 0.057(5) 0.069(4) 0.002(4) 0.039(4) -0.011(3) N10 0.055(4) 0.047(4) 0.034(3) -0.006(3) 0.023(3) -0.008(3) N11 0.105(8) 0.103(9) 0.061(4) -0.010(6) 0.021(5) -0.028(7) N15 0.053(4) 0.070(6) 0.040(4) 0.001(3) 0.022(3) -0.003(4) N20 0.040(3) 0.072(5) 0.040(3) -0.005(3) 0.019(3) -0.010(3) N23 0.060(5) 0.056(3) 0.049(4) -0.003(2) 0.029(4) -0.008(3) N24 0.047(3) 0.032(3) 0.037(3) -0.008(3) 0.018(2) 0.002(3) N41 0.075(7) 0.195(16) 0.077(8) 0.012(9) -0.005(6) -0.031(8) N147 0.033(3) 0.066(3) 0.030(3) -0.004(3) 0.015(3) -0.003(3) N149 0.053(4) 0.055(4) 0.032(3) 0.001(3) 0.016(2) -0.019(3) N150 0.041(4) 0.053(3) 0.038(4) -0.011(2) 0.021(3) -0.015(3) N151 0.060(4) 0.066(6) 0.045(3) 0.000(4) 0.018(3) -0.008(4) N153 0.068(4) 0.049(5) 0.045(3) 0.004(3) 0.029(3) -0.001(3) N154 0.065(5) 0.090(4) 0.042(4) -0.008(4) 0.023(4) -0.010(3) N155 0.037(3) 0.054(3) 0.036(3) -0.003(2) 0.020(3) 0.001(3) N157 0.065(4) 0.085(7) 0.046(5) -0.004(4) 0.028(4) -0.020(5) N158 0.048(3) 0.037(3) 0.031(3) -0.003(3) 0.021(2) -0.014(3) N159 0.051(4) 0.049(3) 0.032(3) -0.007(3) 0.016(3) -0.003(3) C1 0.039(4) 0.069(3) 0.033(3) -0.008(3) 0.015(2) -0.014(3) C2 0.092(8) 0.082(8) 0.049(4) -0.017(4) 0.027(4) -0.016(6) C3 0.045(4) 0.055(3) 0.035(3) 0.001(2) 0.019(3) -0.014(4) C5 0.071(7) 0.185(17) 0.071(8) 0.007(9) 0.026(7) 0.003(8) C6 0.084(7) 0.095(10) 0.111(10) 0.005(8) 0.063(8) -0.005(6) C7 0.082(7) 0.121(12) 0.058(7) 0.007(7) 0.042(6) -0.001(6) C8 0.042(4) 0.051(3) 0.031(3) -0.004(2) 0.022(2) 0.001(3) C9 0.054(5) 0.085(4) 0.045(4) -0.022(3) 0.025(3) -0.014(3) C10 0.054(7) 0.147(14) 0.067(7) -0.012(8) 0.003(6) -0.002(6) C11 0.071(6) 0.046(4) 0.045(3) 0.000(3) 0.032(3) -0.004(4) C12 0.066(6) 0.057(3) 0.040(4) 0.003(2) 0.026(4) -0.004(4) C13 0.050(5) 0.058(3) 0.034(4) -0.006(3) 0.020(4) -0.011(4) C14 0.082(7) 0.079(7) 0.050(5) 0.007(5) 0.040(5) -0.005(5) C15 0.049(5) 0.058(3) 0.038(4) -0.009(2) 0.024(3) -0.006(4) C16 0.042(4) 0.076(3) 0.045(4) -0.014(3) 0.021(3) -0.015(3) C17 0.052(5) 0.066(4) 0.032(3) -0.003(3) 0.017(3) -0.018(4) C18 0.057(5) 0.052(3) 0.043(3) -0.003(2) 0.031(3) -0.009(4) C19 0.043(4) 0.053(3) 0.033(4) -0.004(3) 0.019(3) 0.000(3) C20 0.039(4) 0.087(5) 0.056(5) -0.022(4) 0.017(3) -0.016(4) C21 0.040(4) 0.093(5) 0.038(3) 0.001(3) 0.018(3) 0.008(4) C22 0.041(4) 0.055(3) 0.041(3) -0.005(2) 0.027(3) -0.009(3) C23 0.048(6) 0.119(11) 0.058(4) -0.002(6) 0.017(5) -0.007(6) C24 0.073(6) 0.063(6) 0.042(4) 0.007(4) 0.023(4) -0.006(5) C25 0.057(5) 0.058(3) 0.045(3) -0.007(2) 0.031(3) -0.004(3) C26 0.045(4) 0.051(3) 0.031(3) -0.004(2) 0.018(3) 0.004(3) C27 0.055(6) 0.122(7) 0.062(6) 0.024(6) 0.036(5) 0.018(6) C28 0.048(4) 0.049(3) 0.039(3) -0.008(2) 0.030(3) -0.001(3) C29 0.038(4) 0.093(5) 0.043(4) -0.016(3) 0.013(3) -0.017(3) C30 0.059(4) 0.038(4) 0.036(4) -0.007(3) 0.023(2) -0.008(3) C31 0.051(5) 0.045(3) 0.032(3) -0.003(3) 0.023(3) -0.004(3) C32 0.049(5) 0.071(4) 0.059(4) -0.022(4) 0.019(4) -0.013(4) C33 0.061(6) 0.063(4) 0.042(3) 0.005(3) 0.019(3) -0.018(5) C34 0.063(6) 0.093(6) 0.071(7) 0.013(6) 0.034(5) -0.005(5) C35 0.065(4) 0.061(4) 0.047(5) 0.000(4) 0.030(4) 0.010(4) C36 0.035(4) 0.084(5) 0.042(4) -0.007(4) 0.013(2) -0.015(4) C37 0.033(4) 0.122(7) 0.043(4) 0.000(4) 0.013(2) 0.014(3) C38 0.045(4) 0.063(3) 0.042(3) 0.003(3) 0.024(3) 0.007(3) C39 0.110(9) 0.057(5) 0.061(6) 0.003(5) 0.027(6) -0.006(6) C40 0.093(7) 0.037(5) 0.040(3) 0.002(3) 0.015(4) -0.001(5) C41 0.066(5) 0.092(7) 0.043(5) -0.002(4) 0.030(5) -0.012(5) C42 0.069(8) 0.191(18) 0.052(5) -0.011(8) 0.015(5) 0.023(9) C44 0.046(4) 0.048(3) 0.033(3) 0.002(2) 0.023(3) -0.002(3) C45 0.035(4) 0.083(5) 0.037(3) -0.003(3) 0.019(2) -0.001(3) C46 0.043(4) 0.058(3) 0.033(3) -0.005(2) 0.022(3) -0.007(3) C47 0.037(4) 0.071(3) 0.034(4) -0.009(3) 0.018(2) -0.010(3) C48 0.076(4) 0.044(5) 0.055(5) 0.007(4) 0.033(5) -0.008(4) C49 0.044(4) 0.060(3) 0.033(3) 0.003(2) 0.023(2) 0.002(3) C50 0.054(4) 0.057(3) 0.030(3) -0.004(2) 0.023(3) -0.006(4) C51 0.044(4) 0.098(6) 0.056(5) -0.021(4) 0.003(3) -0.016(4) C52 0.072(8) 0.143(14) 0.094(10) 0.003(9) 0.039(8) 0.000(7) C53 0.039(4) 0.058(4) 0.040(3) -0.006(3) 0.019(2) -0.006(3) C54 0.089(8) 0.100(9) 0.054(6) -0.002(6) 0.043(6) -0.007(6) C55 0.054(5) 0.061(4) 0.044(4) -0.009(3) 0.024(3) -0.017(4) C56 0.056(5) 0.096(5) 0.077(6) -0.036(4) 0.029(4) -0.034(4) C57 0.076(6) 0.057(3) 0.034(3) 0.004(3) 0.029(3) -0.006(4) C58 0.040(4) 0.064(3) 0.032(3) -0.001(3) 0.022(2) -0.002(3) C59 0.066(6) 0.049(4) 0.060(6) -0.002(5) 0.033(5) -0.002(4) C60 0.046(4) 0.087(3) 0.034(4) -0.009(3) 0.020(2) -0.009(3) C61 0.053(4) 0.048(3) 0.041(3) 0.001(3) 0.020(3) 0.002(3) C62 0.044(5) 0.059(3) 0.043(5) 0.007(4) 0.020(4) 0.006(4) C63 0.056(5) 0.117(11) 0.047(5) 0.010(6) 0.019(4) 0.002(6) C64 0.063(6) 0.082(5) 0.037(4) -0.003(4) 0.018(4) -0.012(5) C65 0.118(8) 0.076(7) 0.061(6) -0.015(6) 0.040(6) 0.019(6) C66 0.059(4) 0.046(5) 0.051(5) 0.013(4) 0.027(4) 0.004(4) C67 0.048(4) 0.047(3) 0.033(3) -0.002(2) 0.017(3) -0.006(3) C68 0.062(6) 0.075(7) 0.039(4) 0.005(4) 0.021(4) 0.003(5) C70 0.054(5) 0.057(6) 0.039(3) -0.001(4) 0.020(3) -0.001(4) C71 0.041(4) 0.085(5) 0.044(4) 0.007(3) 0.021(3) 0.012(4) C72 0.074(5) 0.048(5) 0.044(3) 0.003(3) 0.030(3) -0.011(4) C73 0.046(5) 0.054(4) 0.034(3) 0.001(3) 0.013(3) -0.015(4) C74 0.044(4) 0.047(3) 0.031(3) -0.004(2) 0.021(2) 0.000(3) C75 0.043(4) 0.066(6) 0.034(3) -0.005(3) 0.017(3) -0.010(3) C76 0.062(6) 0.066(4) 0.045(4) 0.003(4) 0.026(4) 0.003(5) C77 0.049(5) 0.071(7) 0.041(3) 0.000(4) 0.022(3) -0.001(4) C79 0.104(7) 0.059(4) 0.048(4) 0.011(3) 0.028(4) -0.005(5) C80 0.053(5) 0.089(8) 0.045(5) -0.007(5) 0.030(4) -0.008(5) C81 0.045(4) 0.063(3) 0.037(4) -0.004(3) 0.020(2) -0.011(3) C82 0.091(6) 0.058(4) 0.049(4) -0.011(3) 0.035(4) -0.004(4) C83 0.069(8) 0.088(7) 0.101(10) -0.019(6) -0.032(7) -0.003(6) C84 0.053(6) 0.131(7) 0.055(6) 0.010(6) 0.014(5) 0.022(6) C85 0.072(6) 0.056(5) 0.042(5) 0.003(4) 0.031(4) -0.005(4) C86 0.081(4) 0.060(6) 0.088(7) 0.010(5) 0.047(6) -0.003(4) C88 0.054(5) 0.074(6) 0.033(4) 0.001(4) 0.021(4) 0.003(4) C89 0.053(5) 0.092(4) 0.024(4) -0.006(4) 0.009(3) -0.008(3) C90 0.058(5) 0.054(4) 0.037(4) -0.002(4) 0.019(4) 0.006(4) C92 0.043(4) 0.095(4) 0.040(4) -0.018(4) 0.019(3) -0.012(4) C93 0.057(5) 0.066(4) 0.056(5) 0.000(4) 0.035(4) -0.001(5) C94 0.146(8) 0.102(10) 0.076(7) 0.006(8) 0.072(7) -0.034(8) C95 0.065(5) 0.074(7) 0.044(3) 0.006(4) 0.021(3) -0.005(5) C96 0.059(5) 0.046(5) 0.050(5) 0.004(4) 0.027(4) 0.004(4) C97 0.044(4) 0.058(5) 0.061(6) 0.000(5) 0.027(4) 0.002(4) C99 0.094(8) 0.079(5) 0.045(5) -0.002(4) 0.028(5) -0.017(6) C100 0.071(4) 0.093(8) 0.049(5) -0.010(5) 0.030(5) -0.005(5) C103 0.065(4) 0.143(13) 0.088(9) 0.024(9) 0.028(6) -0.028(8) C105 0.081(8) 0.145(13) 0.056(7) 0.029(7) 0.027(6) -0.026(9) C106 0.064(6) 0.068(5) 0.041(3) -0.002(4) 0.020(4) -0.010(5) C107 0.047(4) 0.057(3) 0.043(4) -0.007(3) 0.027(2) -0.012(3) C108 0.063(6) 0.094(5) 0.037(5) -0.003(4) 0.018(4) -0.010(4) C109 0.052(5) 0.096(6) 0.050(5) -0.003(5) 0.021(4) 0.018(5) C111 0.076(4) 0.058(6) 0.059(6) 0.018(4) 0.025(5) -0.007(4) C112 0.061(5) 0.088(7) 0.049(5) -0.003(4) 0.032(4) -0.003(5) C113 0.073(4) 0.047(5) 0.045(4) 0.001(3) 0.031(4) 0.003(4) C114 0.088(7) 0.078(8) 0.119(10) -0.046(8) 0.062(7) -0.034(6) C115 0.074(4) 0.089(8) 0.043(5) -0.003(4) 0.025(4) -0.005(4) C117 0.044(5) 0.077(7) 0.038(5) 0.003(4) 0.014(4) -0.008(5) C120 0.054(6) 0.147(11) 0.038(4) -0.009(6) 0.011(4) 0.023(7) C121 0.044(5) 0.148(10) 0.062(7) 0.005(7) 0.012(4) -0.005(5) C122 0.057(5) 0.21(2) 0.175(18) 0.062(16) 0.027(7) -0.029(11) C123 0.162(10) 0.039(6) 0.053(4) 0.010(4) 0.011(6) 0.000(7) C126 0.101(9) 0.103(8) 0.110(8) -0.036(7) 0.062(7) -0.048(8) C131 0.086(7) 0.068(6) 0.047(4) -0.005(5) 0.021(4) -0.017(5) C134 0.041(5) 0.146(13) 0.111(10) -0.043(9) 0.004(5) -0.001(6) C138 0.116(9) 0.092(11) 0.105(8) -0.055(7) -0.014(7) -0.005(8) C139 0.118(9) 0.065(7) 0.070(6) -0.011(6) 0.046(7) -0.026(6) C145 0.077(8) 0.167(14) 0.055(6) 0.012(7) -0.011(5) -0.034(9) # special_uiso is a measure of the thickness of the shape # special_size is the length of the line # or the radius of the annulus or sphere # special_declination and azimuth define the direction # of the line or normal to the annulus # Because CHECKCIF rejects occupancies greater than unity # it will generate incorrect formulae, and derived values loop_ _oxford_atom_site_label _oxford_atom_site_special_uiso _oxford_atom_site_special_size _oxford_atom_site_special_declination _oxford_atom_site_special_azimuth _oxford_atom_site_special_shape F500 0.096(4) 1.302(9) -0.9000 0.9000 Annulus _refine_ls_extinction_method None _oxford_refine_ls_scale 0.7133(17) 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 Mn1 . O1 . 1.896(6) yes Mn1 . O3 . 2.269(5) yes Mn1 . O9 . 1.910(7) yes Mn1 . O26 . 1.867(6) yes Mn1 . N10 . 2.346(7) yes Mn1 . N24 . 1.991(7) yes Mn2 . O6 . 1.849(6) yes Mn2 . O11 . 1.863(6) yes Mn2 . O156 . 1.894(6) yes Mn2 . N5 . 2.029(7) yes Mn2 . N146 . 2.189(7) yes Mn2 . O12 . 2.417(14) yes Mn3 . O6 . 1.910(7) yes Mn3 . O7 . 2.314(6) yes Mn3 . O8 . 1.928(6) yes Mn3 . O154 . 1.890(6) yes Mn3 . N155 . 1.999(7) yes Mn3 . N156 . 2.316(6) yes Mn4 . O1 . 1.877(6) yes Mn4 . O5 . 1.912(6) yes Mn4 . O10 . 2.417(12) yes Mn4 . O15 . 1.862(6) yes Mn4 . N158 . 2.041(7) yes Mn4 . N159 . 2.253(7) yes Mn5 . O1 . 1.879(6) yes Mn5 . O7 . 2.162(5) yes Mn5 . O18 . 1.915(6) yes Mn5 . O155 . 1.896(7) yes Mn5 . N15 . 2.591(8) yes Mn5 . N150 . 2.016(7) yes Mn6 . O3 . 2.158(5) yes Mn6 . O4 . 1.897(6) yes Mn6 . O6 . 1.877(6) yes Mn6 . O25 . 1.888(6) yes Mn6 . N149 . 2.008(8) yes Mn6 . N157 . 2.475(9) yes B116 . F4 . 1.342(17) yes B116 . F21 . 1.371(15) yes B116 . F69 . 1.314(17) yes B116 . F98 . 1.417(14) yes B125 . F2 . 1.400(16) yes B125 . F5 . 1.335(16) yes B125 . F152 . 1.378(14) yes B125 . F153 . 1.400(16) yes B144 . F7 . 1.341(16) yes B144 . F16 . 1.375(19) yes B144 . F19 . 1.360(19) yes B144 . F22 . 1.300(19) yes O2 . N8 . 1.219(9) yes O3 . H30 . 0.850 no O4 . N5 . 1.399(8) yes O5 . N24 . 1.360(9) yes O7 . H70 . 0.850 no O8 . N149 . 1.372(10) yes O9 . N150 . 1.359(9) yes O10 . N8 . 1.195(11) yes O11 . C74 . 1.304(10) yes O15 . C49 . 1.344(10) yes O18 . N158 . 1.330(9) yes O25 . C47 . 1.328(10) yes O26 . C81 . 1.337(11) yes O132 . N8 . 1.428(13) yes O154 . C28 . 1.319(10) yes O155 . C46 . 1.316(11) yes O156 . N155 . 1.378(9) yes N1 . C7 . 1.106(16) yes N5 . C73 . 1.288(11) yes N7 . C6 . 1.487(14) yes N7 . C32 . 1.506(13) yes N7 . C86 . 1.492(14) yes N7 . H7 . 0.850 no N10 . C85 . 1.327(12) yes N10 . C88 . 1.372(12) yes N11 . C23 . 1.132(14) yes N15 . C117 . 1.128(12) yes N20 . C70 . 1.477(11) yes N20 . C75 . 1.503(12) yes N20 . C80 . 1.488(11) yes N20 . H20 . 0.850 no N23 . N155 . 1.293(11) yes N23 . C22 . 1.468(12) yes N24 . C30 . 1.295(11) yes N41 . C10 . 1.190(19) yes N147 . C19 . 1.544(10) yes N147 . C62 . 1.451(12) yes N147 . C97 . 1.520(11) yes N147 . H1470 . 0.850 no N149 . C17 . 1.275(11) yes N150 . C13 . 1.289(12) yes N151 . C63 . 1.486(13) yes N151 . C72 . 1.526(12) yes N151 . C95 . 1.492(12) yes N151 . H1510 . 0.850 no N153 . C35 . 1.498(13) yes N153 . C68 . 1.483(11) yes N153 . C113 . 1.507(12) yes N153 . H1530 . 0.850 no N154 . C54 . 1.497(13) yes N154 . C89 . 1.507(14) yes N154 . C108 . 1.505(15) yes N154 . H1540 . 0.850 no N157 . C103 . 1.149(15) yes N158 . C53 . 1.302(11) yes N159 . C59 . 1.336(12) yes N159 . C90 . 1.321(12) yes C1 . C17 . 1.457(14) yes C1 . C36 . 1.412(12) yes C1 . C47 . 1.389(14) yes C2 . C82 . 1.511(15) yes C2 . H21 . 0.950 no C2 . H22 . 0.950 no C2 . H23 . 0.950 no C3 . C12 . 1.383(13) yes C3 . C13 . 1.448(13) yes C3 . C46 . 1.406(12) yes C5 . C7 . 1.46(2) yes C5 . H51 . 0.950 no C5 . H52 . 0.950 no C5 . H53 . 0.950 no C6 . H61 . 0.950 no C6 . H62 . 0.950 no C6 . H63 . 0.950 no C8 . C19 . 1.469(12) yes C8 . C26 . 1.371(12) yes C8 . C74 . 1.429(11) yes C9 . C55 . 1.409(14) yes C9 . C56 . 1.536(16) yes C9 . C92 . 1.386(16) yes C10 . C52 . 1.41(2) yes C11 . C18 . 1.414(13) yes C11 . C25 . 1.409(13) yes C11 . H111 . 0.950 no C12 . C57 . 1.376(14) yes C12 . H121 . 0.950 no C13 . H131 . 0.950 no C14 . C41 . 1.377(16) yes C14 . C85 . 1.379(13) yes C14 . H141 . 0.950 no C15 . C22 . 1.395(13) yes C15 . C25 . 1.365(14) yes C15 . H151 . 0.950 no C16 . C20 . 1.383(13) yes C16 . C32 . 1.515(15) yes C16 . C47 . 1.415(13) yes C17 . H171 . 0.950 no C18 . C28 . 1.384(13) yes C18 . C72 . 1.500(13) yes C19 . H191 . 0.950 no C19 . H192 . 0.950 no C20 . C29 . 1.376(16) yes C20 . H201 . 0.950 no C21 . C37 . 1.558(13) yes C21 . C45 . 1.387(15) yes C21 . C71 . 1.391(15) yes C22 . C28 . 1.415(12) yes C23 . C42 . 1.453(16) yes C24 . C95 . 1.525(15) yes C24 . C131 . 1.519(14) yes C24 . H241 . 0.950 no C24 . H242 . 0.950 no C25 . C82 . 1.557(14) yes C26 . C44 . 1.390(12) yes C26 . H261 . 0.950 no C27 . C34 . 1.350(18) yes C27 . C109 . 1.361(18) yes C27 . H271 . 0.950 no C29 . C36 . 1.392(15) yes C29 . C51 . 1.553(13) yes C30 . C107 . 1.442(12) yes C30 . H301 . 0.950 no C31 . C44 . 1.391(12) yes C31 . C67 . 1.414(12) yes C31 . H311 . 0.950 no C32 . H321 . 0.950 no C32 . H322 . 0.950 no C33 . C50 . 1.361(13) yes C33 . C57 . 1.417(13) yes C33 . H331 . 0.950 no C34 . C59 . 1.404(14) yes C34 . H341 . 0.950 no C35 . C38 . 1.475(14) yes C35 . H351 . 0.950 no C35 . H352 . 0.950 no C36 . H361 . 0.950 no C37 . C84 . 1.546(18) yes C37 . C120 . 1.531(14) yes C37 . C121 . 1.498(16) yes C38 . C49 . 1.381(13) yes C38 . C71 . 1.408(13) yes C39 . C79 . 1.502(17) yes C39 . H391 . 0.950 no C39 . H392 . 0.950 no C39 . H393 . 0.950 no C40 . C61 . 1.514(13) yes C40 . H401 . 0.950 no C40 . H402 . 0.950 no C40 . H403 . 0.950 no C41 . C112 . 1.371(16) yes C41 . H411 . 0.950 no C42 . H421 . 0.950 no C42 . H422 . 0.950 no C42 . H423 . 0.950 no C44 . C61 . 1.549(13) yes C45 . C58 . 1.422(12) yes C45 . H451 . 0.950 no C46 . C50 . 1.404(13) yes C48 . C86 . 1.524(15) yes C48 . C111 . 1.506(14) yes C48 . H481 . 0.950 no C48 . H482 . 0.950 no C49 . C58 . 1.383(13) yes C50 . C75 . 1.521(11) yes C51 . C83 . 1.540(17) yes C51 . C134 . 1.496(17) yes C51 . C145 . 1.502(18) yes C52 . H521 . 0.950 no C52 . H522 . 0.950 no C52 . H523 . 0.950 no C53 . C58 . 1.443(13) yes C53 . H531 . 0.950 no C54 . H541 . 0.950 no C54 . H542 . 0.950 no C54 . H543 . 0.950 no C55 . C107 . 1.410(13) yes C55 . H551 . 0.950 no C56 . C114 . 1.488(17) yes C56 . C126 . 1.541(18) yes C56 . C138 . 1.510(18) yes C57 . C79 . 1.553(14) yes C59 . H591 . 0.950 no C60 . C81 . 1.404(12) yes C60 . C89 . 1.533(15) yes C60 . C92 . 1.389(15) yes C61 . C66 . 1.539(13) yes C61 . C96 . 1.535(13) yes C62 . C93 . 1.537(12) yes C62 . H621 . 0.950 no C62 . H622 . 0.950 no C63 . H631 . 0.950 no C63 . H632 . 0.950 no C63 . H633 . 0.950 no C64 . C99 . 1.497(16) yes C64 . C108 . 1.477(14) yes C64 . H641 . 0.950 no C64 . H642 . 0.950 no C65 . C82 . 1.518(17) yes C65 . H651 . 0.950 no C65 . H652 . 0.950 no C65 . H653 . 0.950 no C66 . H661 . 0.950 no C66 . H662 . 0.950 no C66 . H663 . 0.950 no C67 . C73 . 1.437(11) yes C67 . C74 . 1.404(12) yes C68 . H681 . 0.950 no C68 . H682 . 0.950 no C68 . H683 . 0.950 no C70 . C77 . 1.535(13) yes C70 . H701 . 0.950 no C70 . H702 . 0.950 no C71 . H711 . 0.950 no C72 . H721 . 0.950 no C72 . H722 . 0.950 no C73 . H731 . 0.950 no C75 . H751 . 0.950 no C75 . H752 . 0.950 no C76 . C93 . 1.556(15) yes C76 . C106 . 1.528(14) yes C76 . H761 . 0.950 no C76 . H762 . 0.950 no C77 . C106 . 1.505(13) yes C77 . H771 . 0.950 no C77 . H772 . 0.950 no C79 . C94 . 1.529(19) yes C79 . C123 . 1.494(16) yes C80 . H801 . 0.950 no C80 . H802 . 0.950 no C80 . H803 . 0.950 no C81 . C107 . 1.404(14) yes C82 . C139 . 1.526(16) yes C83 . H831 . 0.950 no C83 . H832 . 0.950 no C83 . H833 . 0.950 no C84 . H841 . 0.950 no C84 . H842 . 0.950 no C84 . H843 . 0.950 no C85 . H851 . 0.950 no C86 . H861 . 0.950 no C86 . H862 . 0.950 no C88 . C112 . 1.385(13) yes C88 . H881 . 0.950 no C89 . H891 . 0.950 no C89 . H892 . 0.950 no C90 . C109 . 1.392(14) yes C90 . H901 . 0.950 no C92 . H921 . 0.950 no C93 . H931 . 0.950 no C93 . H932 . 0.950 no C94 . H941 . 0.950 no C94 . H942 . 0.950 no C94 . H943 . 0.950 no C95 . H951 . 0.950 no C95 . H952 . 0.950 no C96 . H961 . 0.950 no C96 . H962 . 0.950 no C96 . H963 . 0.950 no C97 . H971 . 0.950 no C97 . H972 . 0.950 no C97 . H973 . 0.950 no C99 . C131 . 1.488(16) yes C99 . H991 . 0.950 no C99 . H992 . 0.950 no C100 . C113 . 1.495(15) yes C100 . C115 . 1.523(15) yes C100 . H1001 . 0.950 no C100 . H1002 . 0.950 no C103 . C122 . 1.465(19) yes C105 . C117 . 1.446(15) yes C105 . H1051 . 0.950 no C105 . H1052 . 0.950 no C105 . H1053 . 0.950 no C106 . H1061 . 0.950 no C106 . H1062 . 0.950 no C108 . H1081 . 0.950 no C108 . H1082 . 0.950 no C109 . H1091 . 0.950 no C111 . C115 . 1.526(16) yes C111 . H1111 . 0.950 no C111 . H1112 . 0.950 no C112 . H1121 . 0.950 no C113 . H1131 . 0.950 no C113 . H1132 . 0.950 no C114 . H1141 . 0.950 no C114 . H1142 . 0.950 no C114 . H1143 . 0.950 no C115 . H1151 . 0.950 no C115 . H1152 . 0.950 no C120 . H1201 . 0.950 no C120 . H1202 . 0.950 no C120 . H1203 . 0.950 no C121 . H1211 . 0.950 no C121 . H1212 . 0.950 no C121 . H1213 . 0.950 no C122 . H1221 . 0.950 no C122 . H1222 . 0.950 no C122 . H1223 . 0.950 no C123 . H1231 . 0.950 no C123 . H1232 . 0.950 no C123 . H1233 . 0.950 no C126 . H1261 . 0.950 no C126 . H1262 . 0.950 no C126 . H1263 . 0.950 no C131 . H1311 . 0.950 no C131 . H1312 . 0.950 no C134 . H1341 . 0.950 no C134 . H1342 . 0.950 no C134 . H1343 . 0.950 no C138 . H1381 . 0.950 no C138 . H1382 . 0.950 no C138 . H1383 . 0.950 no C139 . H1391 . 0.950 no C139 . H1392 . 0.950 no C139 . H1393 . 0.950 no C145 . H1451 . 0.950 no C145 . H1452 . 0.950 no C145 . H1453 . 0.950 no N156 . C130 . 1.391 yes N156 . C104 . 1.391 yes C130 . C118 . 1.391 yes C130 . H1301 . 0.950 no C118 . C69 . 1.391 yes C118 . H1181 . 0.950 no C69 . C140 . 1.391 yes C69 . H691 . 0.950 no C140 . C104 . 1.391 yes C140 . H1401 . 0.950 no C104 . H1041 . 0.950 no N146 . C43 . 1.392 yes N146 . C4 . 1.392 yes C43 . C110 . 1.391 yes C43 . H431 . 0.950 no C110 . C78 . 1.392 yes C110 . H1101 . 0.950 no C78 . C87 . 1.392 yes C78 . H781 . 0.950 no C87 . C4 . 1.391 yes C87 . H871 . 0.950 no C4 . H41 . 0.950 no O21 . H211 4_655 0.850 no O21 . H211 . 0.850 no B26 . F137 . 1.349(8) yes B26 . F8 . 1.334(8) yes B26 . F13 . 1.354(6) yes B26 . F14 . 1.365(8) yes B30 . F1 . 1.40(2) 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 O1 . Mn1 . O3 . 87.8(2) yes O1 . Mn1 . O9 . 93.6(3) yes O3 . Mn1 . O9 . 93.0(2) yes O1 . Mn1 . O26 . 178.2(3) yes O3 . Mn1 . O26 . 92.5(2) yes O9 . Mn1 . O26 . 84.6(3) yes O1 . Mn1 . N10 . 87.4(2) yes O3 . Mn1 . N10 . 174.6(2) yes O9 . Mn1 . N10 . 89.6(3) yes O26 . Mn1 . N10 . 92.4(3) yes O1 . Mn1 . N24 . 90.4(3) yes O3 . Mn1 . N24 . 87.2(3) yes O9 . Mn1 . N24 . 176.0(3) yes O26 . Mn1 . N24 . 91.4(3) yes N10 . Mn1 . N24 . 90.6(3) yes O6 . Mn2 . O11 . 172.8(3) yes O6 . Mn2 . O156 . 94.3(3) yes O11 . Mn2 . O156 . 85.8(2) yes O6 . Mn2 . N5 . 89.0(3) yes O11 . Mn2 . N5 . 89.4(3) yes O156 . Mn2 . N5 . 166.6(3) yes O6 . Mn2 . N146 . 98.2(3) yes O11 . Mn2 . N146 . 88.9(3) yes O156 . Mn2 . N146 . 96.1(3) yes N5 . Mn2 . N146 . 96.3(3) yes O6 . Mn2 . O12 . 92.8(4) yes O11 . Mn2 . O12 . 80.1(4) yes O156 . Mn2 . O12 . 79.3(4) yes N5 . Mn2 . O12 . 87.6(4) yes N146 . Mn2 . O12 . 168.4(4) yes O6 . Mn3 . O7 . 84.9(2) yes O6 . Mn3 . O8 . 93.7(3) yes O7 . Mn3 . O8 . 95.9(3) yes O6 . Mn3 . O154 . 176.9(2) yes O7 . Mn3 . O154 . 92.8(3) yes O8 . Mn3 . O154 . 84.5(3) yes O6 . Mn3 . N155 . 90.5(3) yes O7 . Mn3 . N155 . 82.8(2) yes O8 . Mn3 . N155 . 175.4(3) yes O154 . Mn3 . N155 . 91.2(3) yes O6 . Mn3 . N156 . 90.8(3) yes O7 . Mn3 . N156 . 170.0(3) yes O8 . Mn3 . N156 . 93.4(3) yes O154 . Mn3 . N156 . 91.7(3) yes N155 . Mn3 . N156 . 88.2(3) yes O1 . Mn4 . O5 . 92.3(3) yes O1 . Mn4 . O10 . 90.7(3) yes O5 . Mn4 . O10 . 84.4(3) yes O1 . Mn4 . O15 . 171.2(2) yes O5 . Mn4 . O15 . 88.3(3) yes O10 . Mn4 . O15 . 80.6(3) yes O1 . Mn4 . N158 . 87.9(3) yes O5 . Mn4 . N158 . 172.8(3) yes O10 . Mn4 . N158 . 88.4(3) yes O15 . Mn4 . N158 . 90.4(3) yes O1 . Mn4 . N159 . 99.6(3) yes O5 . Mn4 . N159 . 94.9(3) yes O10 . Mn4 . N159 . 169.7(3) yes O15 . Mn4 . N159 . 89.1(3) yes N158 . Mn4 . N159 . 92.2(3) yes O1 . Mn5 . O7 . 91.0(2) yes O1 . Mn5 . O18 . 92.1(3) yes O7 . Mn5 . O18 . 100.0(3) yes O1 . Mn5 . O155 . 177.5(2) yes O7 . Mn5 . O155 . 91.2(2) yes O18 . Mn5 . O155 . 88.8(3) yes O1 . Mn5 . N15 . 94.2(3) yes O7 . Mn5 . N15 . 169.3(3) yes O18 . Mn5 . N15 . 89.1(2) yes O155 . Mn5 . N15 . 83.4(3) yes O1 . Mn5 . N150 . 89.3(3) yes O7 . Mn5 . N150 . 89.4(3) yes O18 . Mn5 . N150 . 170.4(3) yes O155 . Mn5 . N150 . 89.5(3) yes N15 . Mn5 . N150 . 81.3(3) yes O3 . Mn6 . O4 . 99.6(3) yes O3 . Mn6 . O6 . 92.0(2) yes O4 . Mn6 . O6 . 92.0(3) yes O3 . Mn6 . O25 . 90.0(2) yes O4 . Mn6 . O25 . 87.6(3) yes O6 . Mn6 . O25 . 178.0(3) yes O3 . Mn6 . N149 . 90.0(3) yes O4 . Mn6 . N149 . 170.0(3) yes O6 . Mn6 . N149 . 90.4(3) yes O25 . Mn6 . N149 . 89.8(3) yes O3 . Mn6 . N157 . 171.4(3) yes O4 . Mn6 . N157 . 86.7(3) yes O6 . Mn6 . N157 . 93.6(3) yes O25 . Mn6 . N157 . 84.4(3) yes N149 . Mn6 . N157 . 83.5(3) yes F4 . B116 . F21 . 109.4(14) yes F4 . B116 . F69 . 117.1(14) yes F21 . B116 . F69 . 114.2(13) yes F4 . B116 . F98 . 103.9(13) yes F21 . B116 . F98 . 101.9(12) yes F69 . B116 . F98 . 108.7(14) yes F2 . B125 . F5 . 105.4(12) yes F2 . B125 . F152 . 106.2(12) yes F5 . B125 . F152 . 115.4(13) yes F2 . B125 . F153 . 107.8(12) yes F5 . B125 . F153 . 111.5(12) yes F152 . B125 . F153 . 110.0(12) yes F7 . B144 . F16 . 111.6(16) yes F7 . B144 . F19 . 109.8(16) yes F16 . B144 . F19 . 104.1(15) yes F7 . B144 . F22 . 110.8(16) yes F16 . B144 . F22 . 109.2(16) yes F19 . B144 . F22 . 111.2(16) yes Mn1 . O1 . Mn5 . 116.6(3) yes Mn1 . O1 . Mn4 . 118.7(3) yes Mn5 . O1 . Mn4 . 120.5(3) yes Mn6 . O3 . Mn1 . 145.5(3) yes Mn6 . O3 . H30 . 113.4 no Mn1 . O3 . H30 . 100.1 no Mn6 . O4 . N5 . 118.3(5) yes Mn4 . O5 . N24 . 119.8(5) yes Mn3 . O6 . Mn6 . 116.0(3) yes Mn3 . O6 . Mn2 . 118.3(3) yes Mn6 . O6 . Mn2 . 121.7(4) yes Mn5 . O7 . Mn3 . 141.4(4) yes Mn5 . O7 . H70 . 103.5 no Mn3 . O7 . H70 . 110.2 no Mn3 . O8 . N149 . 116.9(5) yes Mn1 . O9 . N150 . 117.4(5) yes Mn4 . O10 . N8 . 124.1(9) yes Mn2 . O11 . C74 . 131.3(5) yes Mn4 . O15 . C49 . 131.7(6) yes Mn5 . O18 . N158 . 118.0(5) yes Mn6 . O25 . C47 . 126.2(6) yes Mn1 . O26 . C81 . 130.4(6) yes Mn3 . O154 . C28 . 128.7(5) yes Mn5 . O155 . C46 . 124.6(5) yes Mn2 . O156 . N155 . 119.1(4) yes O4 . N5 . Mn2 . 117.7(5) yes O4 . N5 . C73 . 115.3(7) yes Mn2 . N5 . C73 . 127.0(6) yes C6 . N7 . C32 . 111.4(9) yes C6 . N7 . C86 . 109.7(9) yes C32 . N7 . C86 . 111.7(9) yes C6 . N7 . H7 . 107.9 no C32 . N7 . H7 . 108.2 no C86 . N7 . H7 . 107.8 no O132 . N8 . O2 . 108.1(8) yes O132 . N8 . O10 . 110.5(10) yes O2 . N8 . O10 . 136.4(10) yes Mn1 . N10 . C85 . 120.8(6) yes Mn1 . N10 . C88 . 119.1(6) yes C85 . N10 . C88 . 119.1(8) yes Mn5 . N15 . C117 . 155.8(8) yes C70 . N20 . C75 . 112.0(7) yes C70 . N20 . C80 . 112.9(7) yes C75 . N20 . C80 . 112.0(8) yes C70 . N20 . H20 . 106.7 no C75 . N20 . H20 . 106.4 no C80 . N20 . H20 . 106.3 no N155 . N23 . C22 . 123.9(8) yes O5 . N24 . Mn1 . 117.9(5) yes O5 . N24 . C30 . 115.9(7) yes Mn1 . N24 . C30 . 126.1(6) yes C19 . N147 . C62 . 112.0(6) yes C19 . N147 . C97 . 108.7(7) yes C62 . N147 . C97 . 113.9(7) yes C19 . N147 . H1470 . 107.2 no C62 . N147 . H1470 . 107.4 no C97 . N147 . H1470 . 107.4 no O8 . N149 . Mn6 . 117.6(5) yes O8 . N149 . C17 . 116.6(8) yes Mn6 . N149 . C17 . 125.8(7) yes O9 . N150 . Mn5 . 117.4(6) yes O9 . N150 . C13 . 116.6(7) yes Mn5 . N150 . C13 . 126.0(6) yes C63 . N151 . C72 . 113.0(8) yes C63 . N151 . C95 . 110.4(8) yes C72 . N151 . C95 . 113.7(7) yes C63 . N151 . H1510 . 106.5 no C72 . N151 . H1510 . 106.5 no C95 . N151 . H1510 . 106.1 no C35 . N153 . C68 . 109.9(8) yes C35 . N153 . C113 . 111.7(7) yes C68 . N153 . C113 . 113.7(8) yes C35 . N153 . H1530 . 107.0 no C68 . N153 . H1530 . 106.9 no C113 . N153 . H1530 . 107.3 no C54 . N154 . C89 . 111.6(9) yes C54 . N154 . C108 . 109.8(8) yes C89 . N154 . C108 . 114.6(8) yes C54 . N154 . H1540 . 106.6 no C89 . N154 . H1540 . 106.9 no C108 . N154 . H1540 . 106.8 no O156 . N155 . Mn3 . 117.5(5) yes O156 . N155 . N23 . 115.0(7) yes Mn3 . N155 . N23 . 127.4(6) yes Mn6 . N157 . C103 . 148.9(9) yes Mn4 . N158 . O18 . 119.8(5) yes Mn4 . N158 . C53 . 124.8(7) yes O18 . N158 . C53 . 115.2(7) yes Mn4 . N159 . C59 . 121.3(6) yes Mn4 . N159 . C90 . 119.6(6) yes C59 . N159 . C90 . 119.0(8) yes C17 . C1 . C36 . 117.2(10) yes C17 . C1 . C47 . 123.7(8) yes C36 . C1 . C47 . 119.1(9) yes C82 . C2 . H21 . 109.3 no C82 . C2 . H22 . 109.5 no H21 . C2 . H22 . 109.5 no C82 . C2 . H23 . 109.6 no H21 . C2 . H23 . 109.5 no H22 . C2 . H23 . 109.5 no C12 . C3 . C13 . 117.1(8) yes C12 . C3 . C46 . 120.4(9) yes C13 . C3 . C46 . 122.5(8) yes C7 . C5 . H51 . 110.2 no C7 . C5 . H52 . 108.7 no H51 . C5 . H52 . 109.5 no C7 . C5 . H53 . 109.5 no H51 . C5 . H53 . 109.5 no H52 . C5 . H53 . 109.5 no N7 . C6 . H61 . 109.3 no N7 . C6 . H62 . 109.9 no H61 . C6 . H62 . 109.5 no N7 . C6 . H63 . 109.2 no H61 . C6 . H63 . 109.5 no H62 . C6 . H63 . 109.5 no C5 . C7 . N1 . 177.5(14) yes C19 . C8 . C26 . 123.6(8) yes C19 . C8 . C74 . 114.9(8) yes C26 . C8 . C74 . 121.5(8) yes C55 . C9 . C56 . 120.0(11) yes C55 . C9 . C92 . 117.0(10) yes C56 . C9 . C92 . 123.0(10) yes N41 . C10 . C52 . 177.1(15) yes C18 . C11 . C25 . 121.6(9) yes C18 . C11 . H111 . 119.2 no C25 . C11 . H111 . 119.2 no C3 . C12 . C57 . 121.4(9) yes C3 . C12 . H121 . 119.3 no C57 . C12 . H121 . 119.3 no C3 . C13 . N150 . 122.8(8) yes C3 . C13 . H131 . 118.6 no N150 . C13 . H131 . 118.6 no C41 . C14 . C85 . 118.6(11) yes C41 . C14 . H141 . 120.6 no C85 . C14 . H141 . 120.8 no C22 . C15 . C25 . 123.2(8) yes C22 . C15 . H151 . 118.3 no C25 . C15 . H151 . 118.4 no C20 . C16 . C32 . 122.7(10) yes C20 . C16 . C47 . 118.4(10) yes C32 . C16 . C47 . 118.9(8) yes C1 . C17 . N149 . 123.3(10) yes C1 . C17 . H171 . 118.3 no N149 . C17 . H171 . 118.4 no C11 . C18 . C28 . 119.5(8) yes C11 . C18 . C72 . 118.9(9) yes C28 . C18 . C72 . 121.6(8) yes N147 . C19 . C8 . 112.6(6) yes N147 . C19 . H191 . 108.6 no C8 . C19 . H191 . 108.6 no N147 . C19 . H192 . 108.8 no C8 . C19 . H192 . 108.7 no H191 . C19 . H192 . 109.5 no C16 . C20 . C29 . 123.3(10) yes C16 . C20 . H201 . 118.4 no C29 . C20 . H201 . 118.3 no C37 . C21 . C45 . 119.0(10) yes C37 . C21 . C71 . 122.1(10) yes C45 . C21 . C71 . 118.9(9) yes N23 . C22 . C15 . 118.8(8) yes N23 . C22 . C28 . 122.0(8) yes C15 . C22 . C28 . 119.1(9) yes N11 . C23 . C42 . 175.5(17) yes C95 . C24 . C131 . 112.3(9) yes C95 . C24 . H241 . 109.4 no C131 . C24 . H241 . 108.9 no C95 . C24 . H242 . 108.3 no C131 . C24 . H242 . 108.4 no H241 . C24 . H242 . 109.5 no C11 . C25 . C15 . 117.1(9) yes C11 . C25 . C82 . 119.5(9) yes C15 . C25 . C82 . 123.3(9) yes C8 . C26 . C44 . 121.7(8) yes C8 . C26 . H261 . 119.0 no C44 . C26 . H261 . 119.3 no C34 . C27 . C109 . 120.9(10) yes C34 . C27 . H271 . 119.5 no C109 . C27 . H271 . 119.6 no C22 . C28 . C18 . 119.4(8) yes C22 . C28 . O154 . 125.0(8) yes C18 . C28 . O154 . 115.6(8) yes C20 . C29 . C36 . 117.7(9) yes C20 . C29 . C51 . 123.2(10) yes C36 . C29 . C51 . 119.1(11) yes N24 . C30 . C107 . 125.6(9) yes N24 . C30 . H301 . 117.5 no C107 . C30 . H301 . 116.8 no C44 . C31 . C67 . 121.6(8) yes C44 . C31 . H311 . 119.3 no C67 . C31 . H311 . 119.2 no C16 . C32 . N7 . 109.7(8) yes C16 . C32 . H321 . 109.4 no N7 . C32 . H321 . 109.3 no C16 . C32 . H322 . 109.4 no N7 . C32 . H322 . 109.5 no H321 . C32 . H322 . 109.5 no C50 . C33 . C57 . 121.1(10) yes C50 . C33 . H331 . 119.6 no C57 . C33 . H331 . 119.3 no C27 . C34 . C59 . 119.1(12) yes C27 . C34 . H341 . 120.5 no C59 . C34 . H341 . 120.4 no N153 . C35 . C38 . 110.1(8) yes N153 . C35 . H351 . 109.3 no C38 . C35 . H351 . 109.5 no N153 . C35 . H352 . 109.1 no C38 . C35 . H352 . 109.4 no H351 . C35 . H352 . 109.5 no C1 . C36 . C29 . 121.3(11) yes C1 . C36 . H361 . 119.4 no C29 . C36 . H361 . 119.2 no C21 . C37 . C84 . 111.3(10) yes C21 . C37 . C120 . 109.1(8) yes C84 . C37 . C120 . 106.7(10) yes C21 . C37 . C121 . 110.1(9) yes C84 . C37 . C121 . 108.9(9) yes C120 . C37 . C121 . 110.8(12) yes C35 . C38 . C49 . 117.7(8) yes C35 . C38 . C71 . 122.7(9) yes C49 . C38 . C71 . 119.4(10) yes C79 . C39 . H391 . 109.4 no C79 . C39 . H392 . 109.7 no H391 . C39 . H392 . 109.5 no C79 . C39 . H393 . 109.3 no H391 . C39 . H393 . 109.5 no H392 . C39 . H393 . 109.5 no C61 . C40 . H401 . 109.8 no C61 . C40 . H402 . 109.1 no H401 . C40 . H402 . 109.5 no C61 . C40 . H403 . 109.6 no H401 . C40 . H403 . 109.5 no H402 . C40 . H403 . 109.5 no C14 . C41 . C112 . 119.3(10) yes C14 . C41 . H411 . 120.4 no C112 . C41 . H411 . 120.4 no C23 . C42 . H421 . 108.9 no C23 . C42 . H422 . 109.4 no H421 . C42 . H422 . 109.5 no C23 . C42 . H423 . 110.1 no H421 . C42 . H423 . 109.5 no H422 . C42 . H423 . 109.5 no C31 . C44 . C26 . 118.0(8) yes C31 . C44 . C61 . 120.0(8) yes C26 . C44 . C61 . 121.9(8) yes C21 . C45 . C58 . 121.0(10) yes C21 . C45 . H451 . 119.5 no C58 . C45 . H451 . 119.5 no C3 . C46 . O155 . 124.9(8) yes C3 . C46 . C50 . 118.2(9) yes O155 . C46 . C50 . 116.9(7) yes C16 . C47 . C1 . 120.0(8) yes C16 . C47 . O25 . 117.0(9) yes C1 . C47 . O25 . 123.0(9) yes C86 . C48 . C111 . 109.7(8) yes C86 . C48 . H481 . 108.5 no C111 . C48 . H481 . 110.0 no C86 . C48 . H482 . 109.7 no C111 . C48 . H482 . 109.4 no H481 . C48 . H482 . 109.5 no C38 . C49 . O15 . 115.8(9) yes C38 . C49 . C58 . 121.3(8) yes O15 . C49 . C58 . 122.8(8) yes C46 . C50 . C33 . 120.8(8) yes C46 . C50 . C75 . 117.6(8) yes C33 . C50 . C75 . 121.6(9) yes C29 . C51 . C83 . 111.3(11) yes C29 . C51 . C134 . 109.8(10) yes C83 . C51 . C134 . 104.8(11) yes C29 . C51 . C145 . 110.0(9) yes C83 . C51 . C145 . 108.9(12) yes C134 . C51 . C145 . 111.9(14) yes C10 . C52 . H521 . 109.3 no C10 . C52 . H522 . 109.6 no H521 . C52 . H522 . 109.5 no C10 . C52 . H523 . 109.5 no H521 . C52 . H523 . 109.5 no H522 . C52 . H523 . 109.5 no N158 . C53 . C58 . 125.1(9) yes N158 . C53 . H531 . 117.3 no C58 . C53 . H531 . 117.6 no N154 . C54 . H541 . 110.0 no N154 . C54 . H542 . 109.4 no H541 . C54 . H542 . 109.5 no N154 . C54 . H543 . 109.0 no H541 . C54 . H543 . 109.5 no H542 . C54 . H543 . 109.5 no C9 . C55 . C107 . 122.2(10) yes C9 . C55 . H551 . 119.0 no C107 . C55 . H551 . 118.8 no C9 . C56 . C114 . 111.0(9) yes C9 . C56 . C126 . 108.2(10) yes C114 . C56 . C126 . 104.9(12) yes C9 . C56 . C138 . 110.7(12) yes C114 . C56 . C138 . 113.8(12) yes C126 . C56 . C138 . 107.9(12) yes C33 . C57 . C12 . 118.1(9) yes C33 . C57 . C79 . 118.3(9) yes C12 . C57 . C79 . 123.5(9) yes C53 . C58 . C45 . 117.3(9) yes C53 . C58 . C49 . 124.0(8) yes C45 . C58 . C49 . 118.5(9) yes C34 . C59 . N159 . 120.6(10) yes C34 . C59 . H591 . 119.8 no N159 . C59 . H591 . 119.6 no C81 . C60 . C89 . 117.0(9) yes C81 . C60 . C92 . 120.6(10) yes C89 . C60 . C92 . 122.4(9) yes C44 . C61 . C40 . 111.9(8) yes C44 . C61 . C66 . 109.7(7) yes C40 . C61 . C66 . 108.1(8) yes C44 . C61 . C96 . 109.4(7) yes C40 . C61 . C96 . 109.1(8) yes C66 . C61 . C96 . 108.6(8) yes N147 . C62 . C93 . 114.1(7) yes N147 . C62 . H621 . 108.3 no C93 . C62 . H621 . 108.3 no N147 . C62 . H622 . 108.2 no C93 . C62 . H622 . 108.3 no H621 . C62 . H622 . 109.5 no N151 . C63 . H631 . 109.6 no N151 . C63 . H632 . 109.4 no H631 . C63 . H632 . 109.5 no N151 . C63 . H633 . 109.4 no H631 . C63 . H633 . 109.5 no H632 . C63 . H633 . 109.5 no C99 . C64 . C108 . 112.2(9) yes C99 . C64 . H641 . 108.7 no C108 . C64 . H641 . 108.9 no C99 . C64 . H642 . 108.8 no C108 . C64 . H642 . 108.8 no H641 . C64 . H642 . 109.5 no C82 . C65 . H651 . 109.6 no C82 . C65 . H652 . 109.2 no H651 . C65 . H652 . 109.5 no C82 . C65 . H653 . 109.6 no H651 . C65 . H653 . 109.5 no H652 . C65 . H653 . 109.5 no C61 . C66 . H661 . 109.3 no C61 . C66 . H662 . 109.5 no H661 . C66 . H662 . 109.5 no C61 . C66 . H663 . 109.6 no H661 . C66 . H663 . 109.5 no H662 . C66 . H663 . 109.5 no C31 . C67 . C73 . 118.1(8) yes C31 . C67 . C74 . 120.2(8) yes C73 . C67 . C74 . 121.5(8) yes N153 . C68 . H681 . 109.2 no N153 . C68 . H682 . 109.9 no H681 . C68 . H682 . 109.5 no N153 . C68 . H683 . 109.3 no H681 . C68 . H683 . 109.5 no H682 . C68 . H683 . 109.5 no N20 . C70 . C77 . 112.9(8) yes N20 . C70 . H701 . 109.0 no C77 . C70 . H701 . 108.6 no N20 . C70 . H702 . 108.4 no C77 . C70 . H702 . 108.4 no H701 . C70 . H702 . 109.5 no C38 . C71 . C21 . 120.8(10) yes C38 . C71 . H711 . 119.7 no C21 . C71 . H711 . 119.6 no N151 . C72 . C18 . 111.1(7) yes N151 . C72 . H721 . 109.0 no C18 . C72 . H721 . 109.3 no N151 . C72 . H722 . 108.9 no C18 . C72 . H722 . 109.0 no H721 . C72 . H722 . 109.5 no C67 . C73 . N5 . 124.5(9) yes C67 . C73 . H731 . 117.7 no N5 . C73 . H731 . 117.7 no C8 . C74 . C67 . 116.9(8) yes C8 . C74 . O11 . 117.7(8) yes C67 . C74 . O11 . 125.3(7) yes C50 . C75 . N20 . 113.3(7) yes C50 . C75 . H751 . 108.6 no N20 . C75 . H751 . 108.6 no C50 . C75 . H752 . 108.5 no N20 . C75 . H752 . 108.3 no H751 . C75 . H752 . 109.5 no C93 . C76 . C106 . 112.1(8) yes C93 . C76 . H761 . 108.6 no C106 . C76 . H761 . 109.1 no C93 . C76 . H762 . 108.7 no C106 . C76 . H762 . 108.9 no H761 . C76 . H762 . 109.5 no C70 . C77 . C106 . 110.6(8) yes C70 . C77 . H771 . 109.1 no C106 . C77 . H771 . 109.3 no C70 . C77 . H772 . 109.3 no C106 . C77 . H772 . 109.1 no H771 . C77 . H772 . 109.5 no C57 . C79 . C39 . 109.1(9) yes C57 . C79 . C94 . 107.4(11) yes C39 . C79 . C94 . 108.8(11) yes C57 . C79 . C123 . 112.0(10) yes C39 . C79 . C123 . 111.7(11) yes C94 . C79 . C123 . 107.7(11) yes N20 . C80 . H801 . 109.7 no N20 . C80 . H802 . 109.5 no H801 . C80 . H802 . 109.5 no N20 . C80 . H803 . 109.2 no H801 . C80 . H803 . 109.5 no H802 . C80 . H803 . 109.5 no C60 . C81 . O26 . 117.5(9) yes C60 . C81 . C107 . 118.8(9) yes O26 . C81 . C107 . 123.6(8) yes C25 . C82 . C65 . 108.5(10) yes C25 . C82 . C2 . 112.4(9) yes C65 . C82 . C2 . 109.2(9) yes C25 . C82 . C139 . 109.3(8) yes C65 . C82 . C139 . 107.9(11) yes C2 . C82 . C139 . 109.5(10) yes C51 . C83 . H831 . 109.6 no C51 . C83 . H832 . 109.3 no H831 . C83 . H832 . 109.5 no C51 . C83 . H833 . 109.5 no H831 . C83 . H833 . 109.5 no H832 . C83 . H833 . 109.5 no C37 . C84 . H841 . 109.3 no C37 . C84 . H842 . 109.6 no H841 . C84 . H842 . 109.5 no C37 . C84 . H843 . 109.5 no H841 . C84 . H843 . 109.5 no H842 . C84 . H843 . 109.5 no C14 . C85 . N10 . 122.9(10) yes C14 . C85 . H851 . 118.3 no N10 . C85 . H851 . 118.8 no C48 . C86 . N7 . 113.5(9) yes C48 . C86 . H861 . 108.8 no N7 . C86 . H861 . 109.0 no C48 . C86 . H862 . 107.7 no N7 . C86 . H862 . 108.2 no H861 . C86 . H862 . 109.5 no N10 . C88 . C112 . 119.7(10) yes N10 . C88 . H881 . 120.2 no C112 . C88 . H881 . 120.1 no C60 . C89 . N154 . 112.3(8) yes C60 . C89 . H891 . 108.6 no N154 . C89 . H891 . 108.7 no C60 . C89 . H892 . 108.8 no N154 . C89 . H892 . 108.9 no H891 . C89 . H892 . 109.5 no N159 . C90 . C109 . 123.2(10) yes N159 . C90 . H901 . 118.3 no C109 . C90 . H901 . 118.5 no C60 . C92 . C9 . 122.2(9) yes C60 . C92 . H921 . 118.8 no C9 . C92 . H921 . 119.0 no C62 . C93 . C76 . 110.4(7) yes C62 . C93 . H931 . 109.3 no C76 . C93 . H931 . 109.2 no C62 . C93 . H932 . 109.3 no C76 . C93 . H932 . 109.1 no H931 . C93 . H932 . 109.5 no C79 . C94 . H941 . 109.1 no C79 . C94 . H942 . 109.9 no H941 . C94 . H942 . 109.5 no C79 . C94 . H943 . 109.4 no H941 . C94 . H943 . 109.5 no H942 . C94 . H943 . 109.5 no C24 . C95 . N151 . 114.2(9) yes C24 . C95 . H951 . 107.8 no N151 . C95 . H951 . 107.8 no C24 . C95 . H952 . 108.8 no N151 . C95 . H952 . 108.8 no H951 . C95 . H952 . 109.5 no C61 . C96 . H961 . 109.5 no C61 . C96 . H962 . 108.8 no H961 . C96 . H962 . 109.5 no C61 . C96 . H963 . 110.1 no H961 . C96 . H963 . 109.5 no H962 . C96 . H963 . 109.5 no N147 . C97 . H971 . 109.2 no N147 . C97 . H972 . 109.6 no H971 . C97 . H972 . 109.5 no N147 . C97 . H973 . 109.7 no H971 . C97 . H973 . 109.5 no H972 . C97 . H973 . 109.5 no C64 . C99 . C131 . 117.8(9) yes C64 . C99 . H991 . 107.3 no C131 . C99 . H991 . 107.4 no C64 . C99 . H992 . 107.1 no C131 . C99 . H992 . 107.6 no H991 . C99 . H992 . 109.5 no C113 . C100 . C115 . 110.4(9) yes C113 . C100 . H1001 . 108.9 no C115 . C100 . H1001 . 109.1 no C113 . C100 . H1002 . 109.6 no C115 . C100 . H1002 . 109.3 no H1001 . C100 . H1002 . 109.5 no N157 . C103 . C122 . 172.9(19) yes C117 . C105 . H1051 . 109.4 no C117 . C105 . H1052 . 110.0 no H1051 . C105 . H1052 . 109.5 no C117 . C105 . H1053 . 109.0 no H1051 . C105 . H1053 . 109.5 no H1052 . C105 . H1053 . 109.5 no C76 . C106 . C77 . 113.9(8) yes C76 . C106 . H1061 . 108.0 no C77 . C106 . H1061 . 108.3 no C76 . C106 . H1062 . 108.7 no C77 . C106 . H1062 . 108.4 no H1061 . C106 . H1062 . 109.5 no C30 . C107 . C55 . 118.7(9) yes C30 . C107 . C81 . 122.2(8) yes C55 . C107 . C81 . 119.1(9) yes N154 . C108 . C64 . 115.5(8) yes N154 . C108 . H1081 . 107.9 no C64 . C108 . H1081 . 107.9 no N154 . C108 . H1082 . 108.1 no C64 . C108 . H1082 . 108.0 no H1081 . C108 . H1082 . 109.5 no C90 . C109 . C27 . 117.2(11) yes C90 . C109 . H1091 . 121.5 no C27 . C109 . H1091 . 121.3 no C48 . C111 . C115 . 113.1(9) yes C48 . C111 . H1111 . 108.4 no C115 . C111 . H1111 . 108.0 no C48 . C111 . H1112 . 108.9 no C115 . C111 . H1112 . 108.9 no H1111 . C111 . H1112 . 109.5 no C88 . C112 . C41 . 120.4(11) yes C88 . C112 . H1121 . 119.9 no C41 . C112 . H1121 . 119.8 no N153 . C113 . C100 . 112.9(8) yes N153 . C113 . H1131 . 108.7 no C100 . C113 . H1131 . 108.9 no N153 . C113 . H1132 . 108.6 no C100 . C113 . H1132 . 108.3 no H1131 . C113 . H1132 . 109.5 no C56 . C114 . H1141 . 109.0 no C56 . C114 . H1142 . 109.8 no H1141 . C114 . H1142 . 109.5 no C56 . C114 . H1143 . 109.6 no H1141 . C114 . H1143 . 109.5 no H1142 . C114 . H1143 . 109.5 no C111 . C115 . C100 . 113.7(9) yes C111 . C115 . H1151 . 108.3 no C100 . C115 . H1151 . 108.7 no C111 . C115 . H1152 . 108.2 no C100 . C115 . H1152 . 108.5 no H1151 . C115 . H1152 . 109.5 no C105 . C117 . N15 . 177.9(12) yes C37 . C120 . H1201 . 109.7 no C37 . C120 . H1202 . 109.5 no H1201 . C120 . H1202 . 109.5 no C37 . C120 . H1203 . 109.2 no H1201 . C120 . H1203 . 109.5 no H1202 . C120 . H1203 . 109.5 no C37 . C121 . H1211 . 109.8 no C37 . C121 . H1212 . 109.2 no H1211 . C121 . H1212 . 109.5 no C37 . C121 . H1213 . 109.4 no H1211 . C121 . H1213 . 109.5 no H1212 . C121 . H1213 . 109.5 no C103 . C122 . H1221 . 110.5 no C103 . C122 . H1222 . 108.6 no H1221 . C122 . H1222 . 109.5 no C103 . C122 . H1223 . 109.3 no H1221 . C122 . H1223 . 109.5 no H1222 . C122 . H1223 . 109.5 no C79 . C123 . H1231 . 109.7 no C79 . C123 . H1232 . 109.3 no H1231 . C123 . H1232 . 109.5 no C79 . C123 . H1233 . 109.4 no H1231 . C123 . H1233 . 109.5 no H1232 . C123 . H1233 . 109.5 no C56 . C126 . H1261 . 108.6 no C56 . C126 . H1262 . 109.7 no H1261 . C126 . H1262 . 109.5 no C56 . C126 . H1263 . 110.0 no H1261 . C126 . H1263 . 109.5 no H1262 . C126 . H1263 . 109.5 no C24 . C131 . C99 . 115.7(11) yes C24 . C131 . H1311 . 107.6 no C99 . C131 . H1311 . 107.8 no C24 . C131 . H1312 . 108.1 no C99 . C131 . H1312 . 108.1 no H1311 . C131 . H1312 . 109.5 no C51 . C134 . H1341 . 109.9 no C51 . C134 . H1342 . 109.6 no H1341 . C134 . H1342 . 109.5 no C51 . C134 . H1343 . 108.8 no H1341 . C134 . H1343 . 109.5 no H1342 . C134 . H1343 . 109.5 no C56 . C138 . H1381 . 108.9 no C56 . C138 . H1382 . 110.0 no H1381 . C138 . H1382 . 109.5 no C56 . C138 . H1383 . 109.5 no H1381 . C138 . H1383 . 109.5 no H1382 . C138 . H1383 . 109.5 no C82 . C139 . H1391 . 109.2 no C82 . C139 . H1392 . 109.6 no H1391 . C139 . H1392 . 109.5 no C82 . C139 . H1393 . 109.5 no H1391 . C139 . H1393 . 109.5 no H1392 . C139 . H1393 . 109.5 no C51 . C145 . H1451 . 109.3 no C51 . C145 . H1452 . 109.3 no H1451 . C145 . H1452 . 109.5 no C51 . C145 . H1453 . 109.8 no H1451 . C145 . H1453 . 109.5 no H1452 . C145 . H1453 . 109.5 no Mn3 . N156 . C130 . 121.5(4) yes Mn3 . N156 . C104 . 118.5(4) yes C130 . N156 . C104 . 119.998 yes N156 . C130 . C118 . 120.005 yes N156 . C130 . H1301 . 120.0 no C118 . C130 . H1301 . 120.0 no C130 . C118 . C69 . 119.997 yes C130 . C118 . H1181 . 120.0 no C69 . C118 . H1181 . 120.0 no C118 . C69 . C140 . 119.999 yes C118 . C69 . H691 . 120.0 no C140 . C69 . H691 . 120.0 no C69 . C140 . C104 . 120.004 yes C69 . C140 . H1401 . 120.0 no C104 . C140 . H1401 . 120.0 no C140 . C104 . N156 . 119.997 yes C140 . C104 . H1041 . 120.0 no N156 . C104 . H1041 . 120.0 no Mn2 . N146 . C43 . 117.6(5) yes Mn2 . N146 . C4 . 122.3(5) yes C43 . N146 . C4 . 120.062 yes N146 . C43 . C110 . 120.004 yes N146 . C43 . H431 . 120.0 no C110 . C43 . H431 . 120.0 no C43 . C110 . C78 . 119.933 yes C43 . C110 . H1101 . 120.0 no C78 . C110 . H1101 . 120.0 no C110 . C78 . C87 . 120.063 yes C110 . C78 . H781 . 120.0 no C87 . C78 . H781 . 120.0 no C78 . C87 . C4 . 120.004 yes C78 . C87 . H871 . 120.0 no C4 . C87 . H871 . 120.0 no N146 . C4 . C87 . 119.933 yes N146 . C4 . H41 . 120.0 no C87 . C4 . H41 . 120.0 no H211 4_655 O21 . H211 . 100.7 no F137 . B26 . F8 . 108.9(8) yes F137 . B26 . F13 . 110.2(8) yes F8 . B26 . F13 . 110.4(8) yes F137 . B26 . F14 . 109.1(7) yes F8 . B26 . F14 . 109.7(7) yes F13 . B26 . F14 . 108.5(8) yes Mn2 . O12 . N8 . 125.8(10) yes _iucr_refine_instruction_details_constraints ; # # Punched on 28/09/11 at 10:50:18 # #LIST 12 BLOCK SCALE X'S CONT MN(1,U'S) UNTIL MN(6) CONT B(116, U[ISO]) UNTIL F(153) CONT O(1,U'S) CONT O(2,U[ISO]) CONT O(3,U'S) UNTIL O(9) CONT O(10,U[ISO]) CONT O(11,U'S) UNTIL O(26) CONT O(132,U[ISO]) CONT O(154,U'S) UNTIL N(7) CONT N(8,U[ISO]) CONT N(10,U'S) UNTIL C(145) CONT N(156,U[ISO]) UNTIL O(13) CONT F(500, U[ISO],SIZE) GROUP N(156) C(130) C(118) C(69) C(140) C(104) CONT H(1301) H(1181) H(691) H(1401) H(1041) GROUP N(146) C(43) C(110) C(78) C(87) C(4) CONT H(431) H(1101) H(781) H(871) H(41) RIDE O ( 3,X'S) H ( 30,X'S) RIDE O ( 7,X'S) H ( 70,X'S) RIDE N ( 7,X'S) H ( 7,X'S) RIDE N ( 20,X'S) H ( 20,X'S) RIDE N ( 147,X'S) H (1470,X'S) RIDE N ( 151,X'S) H (1510,X'S) RIDE N ( 153,X'S) H (1530,X'S) RIDE N ( 154,X'S) H (1540,X'S) RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) H ( 23,X'S) RIDE C ( 5,X'S) H ( 51,X'S) H ( 52,X'S) H ( 53,X'S) RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S) H ( 63,X'S) RIDE C ( 11,X'S) H ( 111,X'S) RIDE C ( 12,X'S) H ( 121,X'S) RIDE C ( 13,X'S) H ( 131,X'S) RIDE C ( 14,X'S) H ( 141,X'S) RIDE C ( 15,X'S) H ( 151,X'S) RIDE C ( 17,X'S) H ( 171,X'S) RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S) RIDE C ( 20,X'S) H ( 201,X'S) RIDE C ( 24,X'S) H ( 241,X'S) H ( 242,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 27,X'S) H ( 271,X'S) RIDE C ( 30,X'S) H ( 301,X'S) RIDE C ( 31,X'S) H ( 311,X'S) RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S) RIDE C ( 33,X'S) H ( 331,X'S) RIDE C ( 34,X'S) H ( 341,X'S) RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S) RIDE C ( 36,X'S) H ( 361,X'S) RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S) H ( 393,X'S) RIDE C ( 40,X'S) H ( 401,X'S) H ( 402,X'S) H ( 403,X'S) RIDE C ( 41,X'S) H ( 411,X'S) RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S) H ( 423,X'S) RIDE C ( 45,X'S) H ( 451,X'S) RIDE C ( 48,X'S) H ( 481,X'S) H ( 482,X'S) RIDE C ( 52,X'S) H ( 521,X'S) H ( 522,X'S) H ( 523,X'S) RIDE C ( 53,X'S) H ( 531,X'S) RIDE C ( 54,X'S) H ( 541,X'S) H ( 542,X'S) H ( 543,X'S) RIDE C ( 55,X'S) H ( 551,X'S) RIDE C ( 59,X'S) H ( 591,X'S) RIDE C ( 62,X'S) H ( 621,X'S) H ( 622,X'S) RIDE C ( 63,X'S) H ( 631,X'S) H ( 632,X'S) H ( 633,X'S) RIDE C ( 64,X'S) H ( 641,X'S) H ( 642,X'S) RIDE C ( 65,X'S) H ( 651,X'S) H ( 652,X'S) H ( 653,X'S) RIDE C ( 66,X'S) H ( 661,X'S) H ( 662,X'S) H ( 663,X'S) RIDE C ( 68,X'S) H ( 681,X'S) H ( 682,X'S) H ( 683,X'S) RIDE C ( 70,X'S) H ( 701,X'S) H ( 702,X'S) RIDE C ( 71,X'S) H ( 711,X'S) RIDE C ( 72,X'S) H ( 721,X'S) H ( 722,X'S) RIDE C ( 73,X'S) H ( 731,X'S) RIDE C ( 75,X'S) H ( 751,X'S) H ( 752,X'S) RIDE C ( 76,X'S) H ( 761,X'S) H ( 762,X'S) RIDE C ( 77,X'S) H ( 771,X'S) H ( 772,X'S) RIDE C ( 80,X'S) H ( 801,X'S) H ( 802,X'S) H ( 803,X'S) RIDE C ( 83,X'S) H ( 831,X'S) H ( 832,X'S) H ( 833,X'S) RIDE C ( 84,X'S) H ( 841,X'S) H ( 842,X'S) H ( 843,X'S) RIDE C ( 85,X'S) H ( 851,X'S) RIDE C ( 86,X'S) H ( 861,X'S) H ( 862,X'S) RIDE C ( 88,X'S) H ( 881,X'S) RIDE C ( 89,X'S) H ( 891,X'S) H ( 892,X'S) RIDE C ( 90,X'S) H ( 901,X'S) RIDE C ( 92,X'S) H ( 921,X'S) RIDE C ( 93,X'S) H ( 931,X'S) H ( 932,X'S) RIDE C ( 94,X'S) H ( 941,X'S) H ( 942,X'S) H ( 943,X'S) RIDE C ( 95,X'S) H ( 951,X'S) H ( 952,X'S) RIDE C ( 96,X'S) H ( 961,X'S) H ( 962,X'S) H ( 963,X'S) RIDE C ( 97,X'S) H ( 971,X'S) H ( 972,X'S) H ( 973,X'S) RIDE C ( 99,X'S) H ( 991,X'S) H ( 992,X'S) RIDE C ( 100,X'S) H (1001,X'S) H (1002,X'S) RIDE C ( 105,X'S) H (1051,X'S) H (1052,X'S) H (1053,X'S) RIDE C ( 106,X'S) H (1061,X'S) H (1062,X'S) RIDE C ( 108,X'S) H (1081,X'S) H (1082,X'S) RIDE C ( 109,X'S) H (1091,X'S) RIDE C ( 111,X'S) H (1111,X'S) H (1112,X'S) RIDE C ( 112,X'S) H (1121,X'S) RIDE C ( 113,X'S) H (1131,X'S) H (1132,X'S) RIDE C ( 114,X'S) H (1141,X'S) H (1142,X'S) H (1143,X'S) RIDE C ( 115,X'S) H (1151,X'S) H (1152,X'S) RIDE C ( 120,X'S) H (1201,X'S) H (1202,X'S) H (1203,X'S) RIDE C ( 121,X'S) H (1211,X'S) H (1212,X'S) H (1213,X'S) RIDE C ( 122,X'S) H (1221,X'S) H (1222,X'S) H (1223,X'S) RIDE C ( 123,X'S) H (1231,X'S) H (1232,X'S) H (1233,X'S) RIDE C ( 126,X'S) H (1261,X'S) H (1262,X'S) H (1263,X'S) RIDE C ( 131,X'S) H (1311,X'S) H (1312,X'S) RIDE C ( 134,X'S) H (1341,X'S) H (1342,X'S) H (1343,X'S) RIDE C ( 138,X'S) H (1381,X'S) H (1382,X'S) H (1383,X'S) RIDE C ( 139,X'S) H (1391,X'S) H (1392,X'S) H (1393,X'S) RIDE C ( 145,X'S) H (1451,X'S) H (1452,X'S) H (1453,X'S) RIDE O ( 21,X'S) H ( 211,X'S) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 28/09/11 at 10:50:18 # #LIST 16 DIST 0.0, 0.03 = MEAN B(125) TO F(153) , B(125) TO F(2) , B(125) TO F(152) DIST 0.0, 0.03 = MEAN B(125) TO F(152) , B(125) TO F(5) DIST 0.0, 0.03 = MEAN F(153) TO F(2) , F(153) TO F(152) , F(153) TO F(5) CONT F(153) TO F(5) , F(2) TO F(152) , F(2) TO F(5) CONT F(2) TO F(5) , F(152) TO F(5) DIST 0.0, 0.03 = MEAN B(116) TO F(21) , B(116) TO F(4) , B(116) TO F(98) DIST 0.0, 0.03 = MEAN B(116) TO F(98) , B(116) TO F(69) DIST 0.0, 0.03 = MEAN F(21) TO F(4) , F(21) TO F(98) , F(21) TO F(69) CONT F(21) TO F(69) , F(4) TO F(98) , F(4) TO F(69) CONT F(4) TO F(69) , F(98) TO F(69) DIST 0.0, 0.03 = MEAN B(144) TO F(19) , B(144) TO F(16) , B(144) TO F(7) DIST 0.0, 0.03 = MEAN B(144) TO F(7) , B(144) TO F(22) DIST 0.0, 0.03 = MEAN F(19) TO F(16) , F(19) TO F(7) , F(19) TO F(22) CONT F(19) TO F(22) , F(16) TO F(7) , F(16) TO F(22) CONT F(16) TO F(22) , F(7) TO F(22) DIST 0.0, 0.01 = MEAN B(26) TO F(8) , B(26) TO F(137) , B(26) TO F(13) DIST 0.0, 0.01 = MEAN B(26) TO F(13) , B(26) TO F(14) DIST 0.0, 0.01 = MEAN F(8) TO F(137) , F(8) TO F(13) , F(8) TO F(14) CONT F(8) TO F(14) , F(137) TO F(13) , F(137) TO F(14) CONT F(137) TO F(14) , F(13) TO F(14) DIST 0.0, 0.03 = MEAN B(34) TO F(17) , B(34) TO F(15) , B(34) TO F(26) DIST 0.0, 0.03 = MEAN B(34) TO F(26) , B(34) TO F(18) DIST 0.0, 0.03 = MEAN F(17) TO F(15) , F(18) TO F(26) , F(17) TO F(18) CONT F(17) TO F(18) , F(15) TO F(26) , F(15) TO F(18) CONT F(15) TO F(18) , F(26) TO F(17) DIST 0.0, 0.03 = MEAN B(116) TO F(21) , B(116) TO F(25) , B(116) TO F(9) DIST 0.0, 0.03 = MEAN B(116) TO F(9) , B(116) TO F(60) DIST 0.0, 0.03 = MEAN F(21) TO F(25) , F(60) TO F(9) , F(21) TO F(60) CONT F(21) TO F(60) , F(25) TO F(9) , F(25) TO F(60) CONT F(25) TO F(60) , F(9) TO F(21) DIST 0.0, 0.03 = MEAN N(8) TO O(132) , N(8) TO O(2) , N(8) TO O(10) CONT N(8) TO O(10) , N(8) TO O(13) , N(8) TO O(2) CONT N(8) TO O(2) , N(8) TO O(12) DIST 0.0, 0.03 = MEAN O(132) TO O(2) , O(132) TO O(10) , O(2) TO O(10) DIST 0.0, 0.03 = MEAN O(13) TO O(2) , O(13) TO O(12) , O(2) TO O(12) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) REM DELU START (DO NOT REMOVE THIS LINE) VIBR .0, 0.00200 = B(116) TO F(4) VIBR .0, 0.00200 = B(116) TO F(21) VIBR .0, 0.00200 = B(116) TO F(69) VIBR .0, 0.00200 = B(116) TO F(98) VIBR .0, 0.00500 = F(21) TO F(4) VIBR .0, 0.00500 = F(69) TO F(4) VIBR .0, 0.00500 = F(69) TO F(21) VIBR .0, 0.00500 = F(98) TO F(4) VIBR .0, 0.00500 = F(98) TO F(21) VIBR .0, 0.00500 = F(98) TO F(69) VIBR .0, 0.00200 = B(125) TO F(2) VIBR .0, 0.00200 = B(125) TO F(5) VIBR .0, 0.00200 = B(125) TO F(152) VIBR .0, 0.00200 = B(125) TO F(153) VIBR .0, 0.00500 = F(5) TO F(2) VIBR .0, 0.00500 = F(152) TO F(2) VIBR .0, 0.00500 = F(152) TO F(5) VIBR .0, 0.00500 = F(153) TO F(2) VIBR .0, 0.00500 = F(153) TO F(5) VIBR .0, 0.00500 = F(153) TO F(152) VIBR .0, 0.00200 = B(144) TO F(7) VIBR .0, 0.00200 = B(144) TO F(16) VIBR .0, 0.00200 = B(144) TO F(19) VIBR .0, 0.00200 = B(144) TO F(22) VIBR .0, 0.00500 = F(16) TO F(7) VIBR .0, 0.00500 = F(19) TO F(7) VIBR .0, 0.00500 = F(19) TO F(16) VIBR .0, 0.00500 = F(22) TO F(7) VIBR .0, 0.00500 = F(22) TO F(16) VIBR .0, 0.00500 = F(22) TO F(19) VIBR .0, 0.00200 = O(2) TO N(8) VIBR .0, 0.00200 = O(4) TO N(5) VIBR .0, 0.00200 = O(5) TO N(24) VIBR .0, 0.00200 = O(8) TO N(149) VIBR .0, 0.00200 = O(9) TO N(150) VIBR .0, 0.00200 = O(10) TO N(8) VIBR .0, 0.00200 = O(11) TO C(74) VIBR .0, 0.00200 = O(15) TO C(49) VIBR .0, 0.00200 = O(18) TO N(158) VIBR .0, 0.00200 = O(25) TO C(47) VIBR .0, 0.00200 = O(26) TO C(81) VIBR .0, 0.00200 = O(132) TO N(8) VIBR .0, 0.00200 = O(154) TO C(28) VIBR .0, 0.00200 = O(155) TO C(46) VIBR .0, 0.00200 = O(156) TO N(155) VIBR .0, 0.00200 = N(1) TO C(7) VIBR .0, 0.00200 = N(5) TO C(73) VIBR .0, 0.00500 = C(73) TO O(4) VIBR .0, 0.00200 = N(7) TO C(6) VIBR .0, 0.00200 = N(7) TO C(32) VIBR .0, 0.00200 = N(7) TO C(86) VIBR .0, 0.00500 = C(32) TO C(6) VIBR .0, 0.00500 = C(86) TO C(6) VIBR .0, 0.00500 = C(86) TO C(32) VIBR .0, 0.00500 = O(132) TO O(10) VIBR .0, 0.00500 = O(2) TO O(10) VIBR .0, 0.00500 = O(2) TO O(132) VIBR .0, 0.00200 = N(10) TO C(85) VIBR .0, 0.00200 = N(10) TO C(88) VIBR .0, 0.00500 = C(88) TO C(85) VIBR .0, 0.00200 = N(11) TO C(23) VIBR .0, 0.00200 = N(15) TO C(117) VIBR .0, 0.00200 = N(20) TO C(70) VIBR .0, 0.00200 = N(20) TO C(75) VIBR .0, 0.00200 = N(20) TO C(80) VIBR .0, 0.00500 = C(75) TO C(70) VIBR .0, 0.00500 = C(80) TO C(70) VIBR .0, 0.00500 = C(80) TO C(75) VIBR .0, 0.00200 = N(23) TO N(155) VIBR .0, 0.00200 = N(23) TO C(22) VIBR .0, 0.00500 = C(22) TO N(155) VIBR .0, 0.00200 = N(24) TO C(30) VIBR .0, 0.00500 = C(30) TO O(5) VIBR .0, 0.00200 = N(41) TO C(10) VIBR .0, 0.00200 = N(147) TO C(19) VIBR .0, 0.00200 = N(147) TO C(62) VIBR .0, 0.00200 = N(147) TO C(97) VIBR .0, 0.00500 = C(62) TO C(19) VIBR .0, 0.00500 = C(97) TO C(19) VIBR .0, 0.00500 = C(97) TO C(62) VIBR .0, 0.00200 = N(149) TO C(17) VIBR .0, 0.00500 = C(17) TO O(8) VIBR .0, 0.00200 = N(150) TO C(13) VIBR .0, 0.00500 = C(13) TO O(9) VIBR .0, 0.00200 = N(151) TO C(63) VIBR .0, 0.00200 = N(151) TO C(72) VIBR .0, 0.00200 = N(151) TO C(95) VIBR .0, 0.00500 = C(72) TO C(63) VIBR .0, 0.00500 = C(95) TO C(63) VIBR .0, 0.00500 = C(95) TO C(72) VIBR .0, 0.00200 = N(153) TO C(35) VIBR .0, 0.00200 = N(153) TO C(68) VIBR .0, 0.00200 = N(153) TO C(113) VIBR .0, 0.00500 = C(68) TO C(35) VIBR .0, 0.00500 = C(113) TO C(35) VIBR .0, 0.00500 = C(113) TO C(68) VIBR .0, 0.00200 = N(154) TO C(54) VIBR .0, 0.00200 = N(154) TO C(89) VIBR .0, 0.00200 = N(154) TO C(108) VIBR .0, 0.00500 = C(89) TO C(54) VIBR .0, 0.00500 = C(108) TO C(54) VIBR .0, 0.00500 = C(108) TO C(89) VIBR .0, 0.00500 = N(23) TO O(156) VIBR .0, 0.00200 = N(157) TO C(103) VIBR .0, 0.00200 = N(158) TO C(53) VIBR .0, 0.00500 = C(53) TO O(18) VIBR .0, 0.00200 = N(159) TO C(59) VIBR .0, 0.00200 = N(159) TO C(90) VIBR .0, 0.00500 = C(90) TO C(59) VIBR .0, 0.00200 = C(1) TO C(17) VIBR .0, 0.00200 = C(1) TO C(36) VIBR .0, 0.00200 = C(1) TO C(47) VIBR .0, 0.00500 = C(36) TO C(17) VIBR .0, 0.00500 = C(47) TO C(17) VIBR .0, 0.00500 = C(47) TO C(36) VIBR .0, 0.00200 = C(2) TO C(82) VIBR .0, 0.00200 = C(3) TO C(12) VIBR .0, 0.00200 = C(3) TO C(13) VIBR .0, 0.00200 = C(3) TO C(46) VIBR .0, 0.00500 = C(13) TO C(12) VIBR .0, 0.00500 = C(46) TO C(12) VIBR .0, 0.00500 = C(46) TO C(13) VIBR .0, 0.00200 = C(5) TO C(7) VIBR .0, 0.00500 = N(1) TO C(5) VIBR .0, 0.00200 = C(8) TO C(19) VIBR .0, 0.00200 = C(8) TO C(26) VIBR .0, 0.00200 = C(8) TO C(74) VIBR .0, 0.00500 = C(26) TO C(19) VIBR .0, 0.00500 = C(74) TO C(19) VIBR .0, 0.00500 = C(74) TO C(26) VIBR .0, 0.00200 = C(9) TO C(55) VIBR .0, 0.00200 = C(9) TO C(56) VIBR .0, 0.00200 = C(9) TO C(92) VIBR .0, 0.00500 = C(56) TO C(55) VIBR .0, 0.00500 = C(92) TO C(55) VIBR .0, 0.00500 = C(92) TO C(56) VIBR .0, 0.00200 = C(10) TO C(52) VIBR .0, 0.00500 = C(52) TO N(41) VIBR .0, 0.00200 = C(11) TO C(18) VIBR .0, 0.00200 = C(11) TO C(25) VIBR .0, 0.00500 = C(25) TO C(18) VIBR .0, 0.00200 = C(12) TO C(57) VIBR .0, 0.00500 = C(57) TO C(3) VIBR .0, 0.00500 = N(150) TO C(3) VIBR .0, 0.00200 = C(14) TO C(41) VIBR .0, 0.00200 = C(14) TO C(85) VIBR .0, 0.00500 = C(85) TO C(41) VIBR .0, 0.00200 = C(15) TO C(22) VIBR .0, 0.00200 = C(15) TO C(25) VIBR .0, 0.00500 = C(25) TO C(22) VIBR .0, 0.00200 = C(16) TO C(20) VIBR .0, 0.00200 = C(16) TO C(32) VIBR .0, 0.00200 = C(16) TO C(47) VIBR .0, 0.00500 = C(32) TO C(20) VIBR .0, 0.00500 = C(47) TO C(20) VIBR .0, 0.00500 = C(47) TO C(32) VIBR .0, 0.00500 = N(149) TO C(1) VIBR .0, 0.00200 = C(18) TO C(28) VIBR .0, 0.00200 = C(18) TO C(72) VIBR .0, 0.00500 = C(28) TO C(11) VIBR .0, 0.00500 = C(72) TO C(11) VIBR .0, 0.00500 = C(72) TO C(28) VIBR .0, 0.00500 = C(8) TO N(147) VIBR .0, 0.00200 = C(20) TO C(29) VIBR .0, 0.00500 = C(29) TO C(16) VIBR .0, 0.00200 = C(21) TO C(37) VIBR .0, 0.00200 = C(21) TO C(45) VIBR .0, 0.00200 = C(21) TO C(71) VIBR .0, 0.00500 = C(45) TO C(37) VIBR .0, 0.00500 = C(71) TO C(37) VIBR .0, 0.00500 = C(71) TO C(45) VIBR .0, 0.00200 = C(22) TO C(28) VIBR .0, 0.00500 = C(15) TO N(23) VIBR .0, 0.00500 = C(28) TO N(23) VIBR .0, 0.00500 = C(28) TO C(15) VIBR .0, 0.00200 = C(23) TO C(42) VIBR .0, 0.00500 = C(42) TO N(11) VIBR .0, 0.00200 = C(24) TO C(95) VIBR .0, 0.00200 = C(24) TO C(131) VIBR .0, 0.00500 = C(131) TO C(95) VIBR .0, 0.00200 = C(25) TO C(82) VIBR .0, 0.00500 = C(15) TO C(11) VIBR .0, 0.00500 = C(82) TO C(11) VIBR .0, 0.00500 = C(82) TO C(15) VIBR .0, 0.00200 = C(26) TO C(44) VIBR .0, 0.00500 = C(44) TO C(8) VIBR .0, 0.00200 = C(27) TO C(34) VIBR .0, 0.00200 = C(27) TO C(109) VIBR .0, 0.00500 = C(109) TO C(34) VIBR .0, 0.00500 = C(18) TO C(22) VIBR .0, 0.00500 = O(154) TO C(22) VIBR .0, 0.00500 = O(154) TO C(18) VIBR .0, 0.00200 = C(29) TO C(36) VIBR .0, 0.00200 = C(29) TO C(51) VIBR .0, 0.00500 = C(36) TO C(20) VIBR .0, 0.00500 = C(51) TO C(20) VIBR .0, 0.00500 = C(51) TO C(36) VIBR .0, 0.00200 = C(30) TO C(107) VIBR .0, 0.00500 = C(107) TO N(24) VIBR .0, 0.00200 = C(31) TO C(44) VIBR .0, 0.00200 = C(31) TO C(67) VIBR .0, 0.00500 = C(67) TO C(44) VIBR .0, 0.00500 = C(16) TO N(7) VIBR .0, 0.00200 = C(33) TO C(50) VIBR .0, 0.00200 = C(33) TO C(57) VIBR .0, 0.00500 = C(57) TO C(50) VIBR .0, 0.00200 = C(34) TO C(59) VIBR .0, 0.00500 = C(59) TO C(27) VIBR .0, 0.00200 = C(35) TO C(38) VIBR .0, 0.00500 = C(38) TO N(153) VIBR .0, 0.00500 = C(29) TO C(1) VIBR .0, 0.00200 = C(37) TO C(84) VIBR .0, 0.00200 = C(37) TO C(120) VIBR .0, 0.00200 = C(37) TO C(121) VIBR .0, 0.00500 = C(84) TO C(21) VIBR .0, 0.00500 = C(120) TO C(21) VIBR .0, 0.00500 = C(120) TO C(84) VIBR .0, 0.00500 = C(121) TO C(21) VIBR .0, 0.00500 = C(121) TO C(84) VIBR .0, 0.00500 = C(121) TO C(120) VIBR .0, 0.00200 = C(38) TO C(49) VIBR .0, 0.00200 = C(38) TO C(71) VIBR .0, 0.00500 = C(49) TO C(35) VIBR .0, 0.00500 = C(71) TO C(35) VIBR .0, 0.00500 = C(71) TO C(49) VIBR .0, 0.00200 = C(39) TO C(79) VIBR .0, 0.00200 = C(40) TO C(61) VIBR .0, 0.00200 = C(41) TO C(112) VIBR .0, 0.00500 = C(112) TO C(14) VIBR .0, 0.00200 = C(44) TO C(61) VIBR .0, 0.00500 = C(26) TO C(31) VIBR .0, 0.00500 = C(61) TO C(31) VIBR .0, 0.00500 = C(61) TO C(26) VIBR .0, 0.00200 = C(45) TO C(58) VIBR .0, 0.00500 = C(58) TO C(21) VIBR .0, 0.00200 = C(46) TO C(50) VIBR .0, 0.00500 = O(155) TO C(3) VIBR .0, 0.00500 = C(50) TO C(3) VIBR .0, 0.00500 = C(50) TO O(155) VIBR .0, 0.00500 = C(1) TO C(16) VIBR .0, 0.00500 = O(25) TO C(16) VIBR .0, 0.00500 = O(25) TO C(1) VIBR .0, 0.00200 = C(48) TO C(86) VIBR .0, 0.00200 = C(48) TO C(111) VIBR .0, 0.00500 = C(111) TO C(86) VIBR .0, 0.00200 = C(49) TO C(58) VIBR .0, 0.00500 = C(38) TO O(15) VIBR .0, 0.00500 = C(58) TO O(15) VIBR .0, 0.00500 = C(58) TO C(38) VIBR .0, 0.00200 = C(50) TO C(75) VIBR .0, 0.00500 = C(33) TO C(46) VIBR .0, 0.00500 = C(75) TO C(46) VIBR .0, 0.00500 = C(75) TO C(33) VIBR .0, 0.00200 = C(51) TO C(83) VIBR .0, 0.00200 = C(51) TO C(134) VIBR .0, 0.00200 = C(51) TO C(145) VIBR .0, 0.00500 = C(83) TO C(29) VIBR .0, 0.00500 = C(134) TO C(29) VIBR .0, 0.00500 = C(134) TO C(83) VIBR .0, 0.00500 = C(145) TO C(29) VIBR .0, 0.00500 = C(145) TO C(83) VIBR .0, 0.00500 = C(145) TO C(134) VIBR .0, 0.00200 = C(53) TO C(58) VIBR .0, 0.00500 = C(58) TO N(158) VIBR .0, 0.00200 = C(55) TO C(107) VIBR .0, 0.00500 = C(107) TO C(9) VIBR .0, 0.00200 = C(56) TO C(114) VIBR .0, 0.00200 = C(56) TO C(126) VIBR .0, 0.00200 = C(56) TO C(138) VIBR .0, 0.00500 = C(114) TO C(9) VIBR .0, 0.00500 = C(126) TO C(9) VIBR .0, 0.00500 = C(126) TO C(114) VIBR .0, 0.00500 = C(138) TO C(9) VIBR .0, 0.00500 = C(138) TO C(114) VIBR .0, 0.00500 = C(138) TO C(126) VIBR .0, 0.00200 = C(57) TO C(79) VIBR .0, 0.00500 = C(12) TO C(33) VIBR .0, 0.00500 = C(79) TO C(33) VIBR .0, 0.00500 = C(79) TO C(12) VIBR .0, 0.00500 = C(53) TO C(45) VIBR .0, 0.00500 = C(49) TO C(45) VIBR .0, 0.00500 = C(49) TO C(53) VIBR .0, 0.00500 = N(159) TO C(34) VIBR .0, 0.00200 = C(60) TO C(81) VIBR .0, 0.00200 = C(60) TO C(89) VIBR .0, 0.00200 = C(60) TO C(92) VIBR .0, 0.00500 = C(89) TO C(81) VIBR .0, 0.00500 = C(92) TO C(81) VIBR .0, 0.00500 = C(92) TO C(89) VIBR .0, 0.00200 = C(61) TO C(66) VIBR .0, 0.00200 = C(61) TO C(96) VIBR .0, 0.00500 = C(44) TO C(40) VIBR .0, 0.00500 = C(66) TO C(40) VIBR .0, 0.00500 = C(66) TO C(44) VIBR .0, 0.00500 = C(96) TO C(40) VIBR .0, 0.00500 = C(96) TO C(44) VIBR .0, 0.00500 = C(96) TO C(66) VIBR .0, 0.00200 = C(62) TO C(93) VIBR .0, 0.00500 = C(93) TO N(147) VIBR .0, 0.00200 = C(64) TO C(99) VIBR .0, 0.00200 = C(64) TO C(108) VIBR .0, 0.00500 = C(108) TO C(99) VIBR .0, 0.00200 = C(65) TO C(82) VIBR .0, 0.00200 = C(67) TO C(73) VIBR .0, 0.00200 = C(67) TO C(74) VIBR .0, 0.00500 = C(73) TO C(31) VIBR .0, 0.00500 = C(74) TO C(31) VIBR .0, 0.00500 = C(74) TO C(73) VIBR .0, 0.00200 = C(70) TO C(77) VIBR .0, 0.00500 = C(77) TO N(20) VIBR .0, 0.00500 = C(21) TO C(38) VIBR .0, 0.00500 = C(18) TO N(151) VIBR .0, 0.00500 = N(5) TO C(67) VIBR .0, 0.00500 = C(67) TO C(8) VIBR .0, 0.00500 = O(11) TO C(8) VIBR .0, 0.00500 = O(11) TO C(67) VIBR .0, 0.00500 = N(20) TO C(50) VIBR .0, 0.00200 = C(76) TO C(93) VIBR .0, 0.00200 = C(76) TO C(106) VIBR .0, 0.00500 = C(106) TO C(93) VIBR .0, 0.00200 = C(77) TO C(106) VIBR .0, 0.00500 = C(106) TO C(70) VIBR .0, 0.00200 = C(79) TO C(94) VIBR .0, 0.00200 = C(79) TO C(123) VIBR .0, 0.00500 = C(57) TO C(39) VIBR .0, 0.00500 = C(94) TO C(39) VIBR .0, 0.00500 = C(94) TO C(57) VIBR .0, 0.00500 = C(123) TO C(39) VIBR .0, 0.00500 = C(123) TO C(57) VIBR .0, 0.00500 = C(123) TO C(94) VIBR .0, 0.00200 = C(81) TO C(107) VIBR .0, 0.00500 = O(26) TO C(60) VIBR .0, 0.00500 = C(107) TO C(60) VIBR .0, 0.00500 = C(107) TO O(26) VIBR .0, 0.00200 = C(82) TO C(139) VIBR .0, 0.00500 = C(25) TO C(65) VIBR .0, 0.00500 = C(2) TO C(65) VIBR .0, 0.00500 = C(2) TO C(25) VIBR .0, 0.00500 = C(139) TO C(65) VIBR .0, 0.00500 = C(139) TO C(25) VIBR .0, 0.00500 = C(139) TO C(2) VIBR .0, 0.00500 = N(10) TO C(14) VIBR .0, 0.00500 = N(7) TO C(48) VIBR .0, 0.00200 = C(88) TO C(112) VIBR .0, 0.00500 = C(112) TO N(10) VIBR .0, 0.00500 = N(154) TO C(60) VIBR .0, 0.00200 = C(90) TO C(109) VIBR .0, 0.00500 = C(109) TO N(159) VIBR .0, 0.00500 = C(60) TO C(9) VIBR .0, 0.00500 = C(62) TO C(76) VIBR .0, 0.00500 = N(151) TO C(24) VIBR .0, 0.00200 = C(99) TO C(131) VIBR .0, 0.00500 = C(131) TO C(64) VIBR .0, 0.00200 = C(100) TO C(113) VIBR .0, 0.00200 = C(100) TO C(115) VIBR .0, 0.00500 = C(115) TO C(113) VIBR .0, 0.00200 = C(103) TO C(122) VIBR .0, 0.00500 = C(122) TO N(157) VIBR .0, 0.00200 = C(105) TO C(117) VIBR .0, 0.00500 = C(76) TO C(77) VIBR .0, 0.00500 = C(55) TO C(30) VIBR .0, 0.00500 = C(81) TO C(30) VIBR .0, 0.00500 = C(81) TO C(55) VIBR .0, 0.00500 = C(64) TO N(154) VIBR .0, 0.00500 = C(27) TO C(90) VIBR .0, 0.00200 = C(111) TO C(115) VIBR .0, 0.00500 = C(115) TO C(48) VIBR .0, 0.00500 = C(88) TO C(41) VIBR .0, 0.00500 = N(153) TO C(100) VIBR .0, 0.00500 = C(100) TO C(111) VIBR .0, 0.00500 = N(15) TO C(105) VIBR .0, 0.00500 = C(99) TO C(24) VIBR .0, 0.00200 = N(156) TO C(130) VIBR .0, 0.00200 = N(156) TO C(104) VIBR .0, 0.00500 = C(104) TO C(130) VIBR .0, 0.00200 = C(130) TO C(118) VIBR .0, 0.00500 = C(118) TO N(156) VIBR .0, 0.00200 = C(118) TO C(69) VIBR .0, 0.00500 = C(69) TO C(130) VIBR .0, 0.00200 = C(69) TO C(140) VIBR .0, 0.00500 = C(140) TO C(118) VIBR .0, 0.00200 = C(140) TO C(104) VIBR .0, 0.00500 = C(104) TO C(69) VIBR .0, 0.00500 = C(140) TO N(156) VIBR .0, 0.00200 = N(146) TO C(43) VIBR .0, 0.00200 = N(146) TO C(4) VIBR .0, 0.00500 = C(4) TO C(43) VIBR .0, 0.00200 = C(43) TO C(110) VIBR .0, 0.00500 = C(110) TO N(146) VIBR .0, 0.00200 = C(110) TO C(78) VIBR .0, 0.00500 = C(78) TO C(43) VIBR .0, 0.00200 = C(78) TO C(87) VIBR .0, 0.00500 = C(87) TO C(110) VIBR .0, 0.00200 = C(87) TO C(4) VIBR .0, 0.00500 = C(4) TO C(78) VIBR .0, 0.00500 = C(87) TO N(146) VIBR .0, 0.00200 = F(6) TO B(34) VIBR .0, 0.00200 = B(26) TO F(137) VIBR .0, 0.00200 = B(26) TO F(8) VIBR .0, 0.00200 = B(26) TO F(13) VIBR .0, 0.00200 = B(26) TO F(14) VIBR .0, 0.00500 = F(8) TO F(137) VIBR .0, 0.00500 = F(13) TO F(137) VIBR .0, 0.00500 = F(13) TO F(8) VIBR .0, 0.00500 = F(14) TO F(137) VIBR .0, 0.00500 = F(14) TO F(8) VIBR .0, 0.00500 = F(14) TO F(13) VIBR .0, 0.00200 = B(30) TO F(1) VIBR .0, 0.00200 = B(34) TO F(17) VIBR .0, 0.00200 = B(34) TO F(12) VIBR .0, 0.00200 = B(34) TO F(3) VIBR .0, 0.00500 = F(17) TO F(6) VIBR .0, 0.00500 = F(12) TO F(6) VIBR .0, 0.00500 = F(12) TO F(17) VIBR .0, 0.00500 = F(3) TO F(6) VIBR .0, 0.00500 = F(3) TO F(17) VIBR .0, 0.00500 = F(3) TO F(12) REM DELU END (DO NOT REMOVE THIS LINE) REM THERMSIM START (DO NOT REMOVE THIS LINE) U(IJ) .0, 0.08000 = B(116) TO F(4) U(IJ) .0, 0.08000 = B(116) TO F(21) U(IJ) .0, 0.08000 = B(116) TO F(69) U(IJ) .0, 0.08000 = B(116) TO F(98) U(IJ) .0, 0.08000 = B(125) TO F(2) U(IJ) .0, 0.08000 = B(125) TO F(5) U(IJ) .0, 0.08000 = B(125) TO F(152) U(IJ) .0, 0.08000 = B(125) TO F(153) U(IJ) .0, 0.08000 = B(144) TO F(7) U(IJ) .0, 0.08000 = B(144) TO F(16) U(IJ) .0, 0.08000 = B(144) TO F(19) U(IJ) .0, 0.08000 = B(144) TO F(22) U(IJ) .0, 0.08000 = O(2) TO N(8) U(IJ) .0, 0.08000 = O(4) TO N(5) U(IJ) .0, 0.08000 = O(5) TO N(24) U(IJ) .0, 0.08000 = O(8) TO N(149) U(IJ) .0, 0.08000 = O(9) TO N(150) U(IJ) .0, 0.08000 = O(10) TO N(8) U(IJ) .0, 0.08000 = O(11) TO C(74) U(IJ) .0, 0.08000 = O(15) TO C(49) U(IJ) .0, 0.08000 = O(18) TO N(158) U(IJ) .0, 0.08000 = O(25) TO C(47) U(IJ) .0, 0.08000 = O(26) TO C(81) U(IJ) .0, 0.08000 = O(132) TO N(8) U(IJ) .0, 0.08000 = O(154) TO C(28) U(IJ) .0, 0.08000 = O(155) TO C(46) U(IJ) .0, 0.08000 = O(156) TO N(155) U(IJ) .0, 0.08000 = N(1) TO C(7) U(IJ) .0, 0.04000 = N(5) TO C(73) U(IJ) .0, 0.08000 = N(7) TO C(6) U(IJ) .0, 0.04000 = N(7) TO C(32) U(IJ) .0, 0.04000 = N(7) TO C(86) U(IJ) .0, 0.04000 = N(10) TO C(85) U(IJ) .0, 0.04000 = N(10) TO C(88) U(IJ) .0, 0.08000 = N(11) TO C(23) U(IJ) .0, 0.08000 = N(15) TO C(117) U(IJ) .0, 0.04000 = N(20) TO C(70) U(IJ) .0, 0.04000 = N(20) TO C(75) U(IJ) .0, 0.08000 = N(20) TO C(80) U(IJ) .0, 0.04000 = N(23) TO N(155) U(IJ) .0, 0.04000 = N(23) TO C(22) U(IJ) .0, 0.04000 = N(24) TO C(30) U(IJ) .0, 0.08000 = N(41) TO C(10) U(IJ) .0, 0.04000 = N(147) TO C(19) U(IJ) .0, 0.04000 = N(147) TO C(62) U(IJ) .0, 0.08000 = N(147) TO C(97) U(IJ) .0, 0.04000 = N(149) TO C(17) U(IJ) .0, 0.04000 = N(150) TO C(13) U(IJ) .0, 0.08000 = N(151) TO C(63) U(IJ) .0, 0.04000 = N(151) TO C(72) U(IJ) .0, 0.04000 = N(151) TO C(95) U(IJ) .0, 0.04000 = N(153) TO C(35) U(IJ) .0, 0.08000 = N(153) TO C(68) U(IJ) .0, 0.04000 = N(153) TO C(113) U(IJ) .0, 0.08000 = N(154) TO C(54) U(IJ) .0, 0.04000 = N(154) TO C(89) U(IJ) .0, 0.04000 = N(154) TO C(108) U(IJ) .0, 0.08000 = N(157) TO C(103) U(IJ) .0, 0.04000 = N(158) TO C(53) U(IJ) .0, 0.04000 = N(159) TO C(59) U(IJ) .0, 0.04000 = N(159) TO C(90) U(IJ) .0, 0.04000 = C(1) TO C(17) U(IJ) .0, 0.04000 = C(1) TO C(36) U(IJ) .0, 0.04000 = C(1) TO C(47) U(IJ) .0, 0.08000 = C(2) TO C(82) U(IJ) .0, 0.04000 = C(3) TO C(12) U(IJ) .0, 0.04000 = C(3) TO C(13) U(IJ) .0, 0.04000 = C(3) TO C(46) U(IJ) .0, 0.08000 = C(5) TO C(7) U(IJ) .0, 0.04000 = C(8) TO C(19) U(IJ) .0, 0.04000 = C(8) TO C(26) U(IJ) .0, 0.04000 = C(8) TO C(74) U(IJ) .0, 0.04000 = C(9) TO C(55) U(IJ) .0, 0.04000 = C(9) TO C(56) U(IJ) .0, 0.04000 = C(9) TO C(92) U(IJ) .0, 0.08000 = C(10) TO C(52) U(IJ) .0, 0.04000 = C(11) TO C(18) U(IJ) .0, 0.04000 = C(11) TO C(25) U(IJ) .0, 0.04000 = C(12) TO C(57) U(IJ) .0, 0.04000 = C(14) TO C(41) U(IJ) .0, 0.04000 = C(14) TO C(85) U(IJ) .0, 0.04000 = C(15) TO C(22) U(IJ) .0, 0.04000 = C(15) TO C(25) U(IJ) .0, 0.04000 = C(16) TO C(20) U(IJ) .0, 0.04000 = C(16) TO C(32) U(IJ) .0, 0.04000 = C(16) TO C(47) U(IJ) .0, 0.04000 = C(18) TO C(28) U(IJ) .0, 0.04000 = C(18) TO C(72) U(IJ) .0, 0.04000 = C(20) TO C(29) U(IJ) .0, 0.04000 = C(21) TO C(37) U(IJ) .0, 0.04000 = C(21) TO C(45) U(IJ) .0, 0.04000 = C(21) TO C(71) U(IJ) .0, 0.04000 = C(22) TO C(28) U(IJ) .0, 0.08000 = C(23) TO C(42) U(IJ) .0, 0.04000 = C(24) TO C(95) U(IJ) .0, 0.04000 = C(24) TO C(131) U(IJ) .0, 0.04000 = C(25) TO C(82) U(IJ) .0, 0.04000 = C(26) TO C(44) U(IJ) .0, 0.04000 = C(27) TO C(34) U(IJ) .0, 0.04000 = C(27) TO C(109) U(IJ) .0, 0.04000 = C(29) TO C(36) U(IJ) .0, 0.04000 = C(29) TO C(51) U(IJ) .0, 0.04000 = C(30) TO C(107) U(IJ) .0, 0.04000 = C(31) TO C(44) U(IJ) .0, 0.04000 = C(31) TO C(67) U(IJ) .0, 0.04000 = C(33) TO C(50) U(IJ) .0, 0.04000 = C(33) TO C(57) U(IJ) .0, 0.04000 = C(34) TO C(59) U(IJ) .0, 0.04000 = C(35) TO C(38) U(IJ) .0, 0.08000 = C(37) TO C(84) U(IJ) .0, 0.08000 = C(37) TO C(120) U(IJ) .0, 0.08000 = C(37) TO C(121) U(IJ) .0, 0.04000 = C(38) TO C(49) U(IJ) .0, 0.04000 = C(38) TO C(71) U(IJ) .0, 0.08000 = C(39) TO C(79) U(IJ) .0, 0.08000 = C(40) TO C(61) U(IJ) .0, 0.04000 = C(41) TO C(112) U(IJ) .0, 0.04000 = C(44) TO C(61) U(IJ) .0, 0.04000 = C(45) TO C(58) U(IJ) .0, 0.04000 = C(46) TO C(50) U(IJ) .0, 0.04000 = C(48) TO C(86) U(IJ) .0, 0.04000 = C(48) TO C(111) U(IJ) .0, 0.04000 = C(49) TO C(58) U(IJ) .0, 0.04000 = C(50) TO C(75) U(IJ) .0, 0.08000 = C(51) TO C(83) U(IJ) .0, 0.08000 = C(51) TO C(134) U(IJ) .0, 0.08000 = C(51) TO C(145) U(IJ) .0, 0.04000 = C(53) TO C(58) U(IJ) .0, 0.04000 = C(55) TO C(107) U(IJ) .0, 0.08000 = C(56) TO C(114) U(IJ) .0, 0.08000 = C(56) TO C(126) U(IJ) .0, 0.08000 = C(56) TO C(138) U(IJ) .0, 0.04000 = C(57) TO C(79) U(IJ) .0, 0.04000 = C(60) TO C(81) U(IJ) .0, 0.04000 = C(60) TO C(89) U(IJ) .0, 0.04000 = C(60) TO C(92) U(IJ) .0, 0.08000 = C(61) TO C(66) U(IJ) .0, 0.08000 = C(61) TO C(96) U(IJ) .0, 0.04000 = C(62) TO C(93) U(IJ) .0, 0.04000 = C(64) TO C(99) U(IJ) .0, 0.04000 = C(64) TO C(108) U(IJ) .0, 0.08000 = C(65) TO C(82) U(IJ) .0, 0.04000 = C(67) TO C(73) U(IJ) .0, 0.04000 = C(67) TO C(74) U(IJ) .0, 0.04000 = C(70) TO C(77) U(IJ) .0, 0.04000 = C(76) TO C(93) U(IJ) .0, 0.04000 = C(76) TO C(106) U(IJ) .0, 0.04000 = C(77) TO C(106) U(IJ) .0, 0.08000 = C(79) TO C(94) U(IJ) .0, 0.08000 = C(79) TO C(123) U(IJ) .0, 0.04000 = C(81) TO C(107) U(IJ) .0, 0.08000 = C(82) TO C(139) U(IJ) .0, 0.04000 = C(88) TO C(112) U(IJ) .0, 0.04000 = C(90) TO C(109) U(IJ) .0, 0.04000 = C(99) TO C(131) U(IJ) .0, 0.04000 = C(100) TO C(113) U(IJ) .0, 0.04000 = C(100) TO C(115) U(IJ) .0, 0.08000 = C(103) TO C(122) U(IJ) .0, 0.08000 = C(105) TO C(117) U(IJ) .0, 0.04000 = C(111) TO C(115) U(IJ) .0, 0.04000 = N(156) TO C(130) U(IJ) .0, 0.04000 = N(156) TO C(104) U(IJ) .0, 0.04000 = C(130) TO C(118) U(IJ) .0, 0.04000 = C(118) TO C(69) U(IJ) .0, 0.04000 = C(69) TO C(140) U(IJ) .0, 0.04000 = C(140) TO C(104) U(IJ) .0, 0.04000 = N(146) TO C(43) U(IJ) .0, 0.04000 = N(146) TO C(4) U(IJ) .0, 0.04000 = C(43) TO C(110) U(IJ) .0, 0.04000 = C(110) TO C(78) U(IJ) .0, 0.04000 = C(78) TO C(87) U(IJ) .0, 0.04000 = C(87) TO C(4) U(IJ) .0, 0.08000 = F(6) TO B(34) U(IJ) .0, 0.08000 = B(26) TO F(137) U(IJ) .0, 0.08000 = B(26) TO F(8) U(IJ) .0, 0.08000 = B(26) TO F(13) U(IJ) .0, 0.08000 = B(26) TO F(14) U(IJ) .0, 0.08000 = B(30) TO F(1) U(IJ) .0, 0.08000 = B(34) TO F(17) U(IJ) .0, 0.08000 = B(34) TO F(12) U(IJ) .0, 0.08000 = B(34) TO F(3) REM THERMSIM END (DO NOT REMOVE THIS LINE) DISTANCE 1.400000 , 0.020000 = N(8) TO O(12) END ;