####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Fe-cage _audit_block_doi 10.5517/ccr3mq5 _database_code_depnum_ccdc_archive 'CCDC 688687' loop_ _citation_id _citation_doi _citation_year 1 10.1002/anie.200803066 2008 _audit_update_record ; 2008-05-20 deposited with the CCDC. 2024-11-21 downloaded from the CCDC. ; _audit_creation_date 2008-05-26T12:33:12-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C240 H200 Fe4 N24 O70 S12' _chemical_formula_sum 'C152.67 H100 Fe4 N30 O59.42 S12' _chemical_formula_weight 3913.41 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3' _symmetry_space_group_name_Hall '-R 3' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 34.8364(3) _cell_length_b 34.8364(3) _cell_length_c 101.0730(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 106226.3(18) _cell_formula_units_Z 18 _cell_measurement_temperature 153.0(1) _cell_measurement_reflns_used 389165 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 23.257 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour Violet _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_diffrn 1.101 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 35952 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.418 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 153.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_ub_11 0.16886E-1 _diffrn_orient_matrix_ub_12 -0.105143E-1 _diffrn_orient_matrix_ub_13 0.54581E-2 _diffrn_orient_matrix_ub_21 0.280876E-1 _diffrn_orient_matrix_ub_22 0.218934E-1 _diffrn_orient_matrix_ub_23 -0.45033E-2 _diffrn_orient_matrix_ub_31 0.49631E-2 _diffrn_orient_matrix_ub_32 0.225568E-1 _diffrn_orient_matrix_ub_33 0.6915E-2 _diffrn_measurement_device '95mm CCD camera on \k- goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0784 _diffrn_reflns_av_unetI/netI 0.1002 _diffrn_reflns_number 64058 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -98 _diffrn_reflns_limit_l_max 112 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 23.25 _diffrn_reflns_theta_full 23.25 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _reflns_number_total 33861 _reflns_number_gt 18678 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details ;calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^ +2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 33861 _refine_ls_number_parameters 2608 _refine_ls_number_restraints 433 _refine_ls_R_factor_all 0.2255 _refine_ls_R_factor_gt 0.15 _refine_ls_wR_factor_ref 0.4322 _refine_ls_wR_factor_gt 0.3855 _refine_ls_goodness_of_fit_ref 1.451 _refine_ls_restrained_S_all 1.446 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.005 _refine_diff_density_max 1.093 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.151 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.93596(5) 0.17174(5) 0.077332(16) 0.0593(5) Uani 1 1 d . . . Fe2 Fe 0.55441(4) 0.14308(4) 0.090613(13) 0.0390(4) Uani 1 1 d . . . Fe3 Fe 0.58674(6) -0.15856(6) 0.027203(16) 0.0683(5) Uani 1 1 d . . . Fe4 Fe 0.64020(6) -0.12755(5) 0.153288(15) 0.0653(5) Uani 1 1 d . . . S1A S 0.81484(8) 0.23356(8) 0.10020(3) 0.0517(7) Uani 1 1 d . . . S1B S 0.86130(15) 0.00428(15) 0.10929(6) 0.1205(16) Uani 1 1 d . . . S1C S 0.81757(13) 0.08227(11) 0.03037(4) 0.0864(10) Uani 1 1 d . . . S1D S 0.46876(11) -0.03671(11) 0.06349(5) 0.1019(14) Uani 1 1 d . . . S1E S 0.61399(9) 0.08683(10) 0.13877(3) 0.0624(8) Uani 1 1 d . . . S1F S 0.66040(16) -0.19636(13) 0.10095(4) 0.0995(12) Uani 1 1 d . . . S2A S 0.72860(8) 0.21342(9) 0.06163(3) 0.0532(7) Uani 1 1 d . . . S2B S 0.81969(19) 0.04641(16) 0.14651(5) 0.1319(17) Uani 1 1 d . . . S2C S 0.79081(13) -0.05838(14) 0.03312(5) 0.1021(13) Uani 1 1 d . . . S2D S 0.5756(2) 0.00651(16) 0.02953(4) 0.136(2) Uani 1 1 d . . . S2E S 0.51158(11) -0.06951(11) 0.13468(3) 0.0758(9) Uani 1 1 d . . . S2F S 0.5233(2) -0.2313(2) 0.08276(5) 0.171(3) Uani 1 1 d . . . O1AA O 0.7883(2) 0.2543(2) 0.09691(7) 0.0588(18) Uani 1 1 d . . . O1BA O 0.8304(5) -0.0277(5) 0.1001(2) 0.241(10) Uani 1 1 d . . . O1AB O 0.7973(3) 0.2027(2) 0.11129(7) 0.072(2) Uani 1 1 d . . . O1AC O 0.8614(2) 0.2648(2) 0.10202(7) 0.0635(19) Uani 1 1 d . . . O1CA O 0.7979(4) 0.0472(3) 0.02144(9) 0.108(3) Uani 1 1 d . . . O1BB O 0.8540(5) -0.0122(5) 0.12189(17) 0.208(8) Uani 1 1 d . . . O1BC O 0.9057(4) 0.0223(4) 0.10505(16) 0.177(6) Uani 1 1 d . . . O1DA O 0.4390(3) -0.0206(3) 0.06501(16) 0.169(6) Uani 1 1 d . . . O1CB O 0.7835(5) 0.0943(4) 0.03340(12) 0.145(4) Uani 1 1 d . . . O1CC O 0.8569(5) 0.1204(4) 0.02748(13) 0.198(8) Uani 1 1 d . . . O1EA O 0.6025(3) 0.1205(3) 0.14098(8) 0.082(2) Uani 1 1 d . . . O1DB O 0.4677(5) -0.0612(4) 0.07559(14) 0.165(5) Uani 1 1 d . . . O1FA O 0.6635(4) -0.2211(3) 0.11189(9) 0.114(3) Uani 1 1 d . . . O1EB O 0.5997(3) 0.0547(3) 0.14951(7) 0.077(2) Uani 1 1 d . . . O1DC O 0.4639(3) -0.0621(3) 0.05190(12) 0.123(4) Uani 1 1 d . . . O1EC O 0.6601(2) 0.1054(3) 0.13534(9) 0.086(3) Uani 1 1 d . . . O1FB O 0.6390(4) -0.2237(4) 0.08969(11) 0.131(4) Uani 1 1 d . . . O1FC O 0.7037(4) -0.1568(3) 0.09775(12) 0.138(4) Uani 1 1 d . . . O2AA O 0.7738(2) 0.2478(2) 0.06312(7) 0.067(2) Uani 1 1 d . . . O2BA O 0.8224(7) 0.0259(5) 0.15833(13) 0.257(11) Uani 1 1 d . . . O2AB O 0.6987(2) 0.2294(2) 0.05768(7) 0.066(2) Uani 1 1 d . . . O2BB O 0.7975(6) 0.0677(7) 0.1478(2) 0.251(11) Uani 1 1 d . . . O2CA O 0.8293(4) -0.0191(4) 0.0304(2) 0.225(10) Uani 1 1 d . . . O2AC O 0.7230(3) 0.1776(2) 0.05308(7) 0.071(2) Uani 1 1 d . . . O2BC O 0.8579(5) 0.0740(5) 0.13953(13) 0.200(7) Uani 1 1 d . . . O2CB O 0.7937(6) -0.0744(6) 0.04499(17) 0.214(8) Uani 1 1 d . . . O2DA O 0.6271(5) 0.0412(4) 0.03257(14) 0.163(5) Uani 1 1 d . . . O2EA O 0.4960(3) -0.1043(3) 0.14470(9) 0.095(3) Uani 1 1 d . . . O2CC O 0.7758(5) -0.0915(7) 0.0234(2) 0.280(13) Uani 1 1 d . . . O2DB O 0.5710(6) -0.0131(4) 0.01702(11) 0.173(6) Uani 1 1 d . . . O2DC O 0.5467(5) 0.0236(4) 0.03177(11) 0.156(5) Uani 1 1 d . . . O2FA O 0.5357(6) -0.2524(5) 0.09402(13) 0.227(9) Uani 1 1 d . . . O2EB O 0.5005(3) -0.0353(3) 0.13763(9) 0.089(3) Uani 1 1 d . . . O2EC O 0.4999(3) -0.0879(3) 0.12148(8) 0.101(3) Uani 1 1 d . . . O2FB O 0.4975(5) -0.2579(7) 0.07168(14) 0.279(13) Uani 1 1 d . . . O2FC O 0.5047(5) -0.2033(8) 0.08688(19) 0.236(9) Uani 1 1 d . . . N1A N 0.9668(3) 0.1884(3) 0.06004(9) 0.064(2) Uani 1 1 d . . . N1B N 0.9677(3) 0.2331(3) 0.08353(9) 0.061(2) Uani 1 1 d . . . N1C N 0.9818(3) 0.1611(4) 0.08528(11) 0.079(3) Uani 1 1 d . . . N1D N 0.5756(2) 0.2005(2) 0.08191(7) 0.0392(18) Uani 1 1 d . . . N1E N 0.4930(2) 0.1213(2) 0.08419(8) 0.0418(19) Uani 1 1 d . . . N1F N 0.5874(4) -0.1467(3) 0.16470(9) 0.086(3) Uani 1 1 d . . . N8A N 0.8934(2) 0.1823(2) 0.06748(8) 0.0457(19) Uani 1 1 d . . . N8B N 0.9061(3) 0.1622(3) 0.09487(8) 0.056(2) Uani 1 1 d . . . N8C N 0.9099(3) 0.1074(3) 0.07221(9) 0.071(3) Uani 1 1 d . . . N8D N 0.5704(2) 0.1293(2) 0.07319(7) 0.0357(17) Uani 1 1 d . . . N8E N 0.5255(3) 0.0813(2) 0.09764(7) 0.0447(19) Uani 1 1 d . . . N8F N 0.5956(3) -0.1512(3) 0.13955(9) 0.073(3) Uani 1 1 d . . . N21A N 0.6138(2) 0.1652(2) 0.09881(7) 0.0378(18) Uani 1 1 d . . . N21B N 0.6910(3) -0.1142(3) 0.14173(9) 0.072(3) Uani 1 1 d . . . N21C N 0.6313(3) -0.0947(3) 0.02430(8) 0.063(2) Uani 1 1 d . . . N21D N 0.5463(3) -0.1503(3) 0.03897(9) 0.067(3) Uani 1 1 d . . . N21E N 0.6503(3) -0.0665(3) 0.15303(8) 0.061(2) Uani 1 1 d . . . N21F N 0.6207(3) -0.1675(3) 0.04153(9) 0.067(3) Uani 1 1 d . . . N28A N 0.5441(2) 0.1638(2) 0.10769(7) 0.0436(19) Uani 1 1 d . . . N28B N 0.6391(4) -0.1850(3) 0.15426(9) 0.082(3) Uani 1 1 d . . . N28C N 0.5597(4) -0.1474(4) 0.01189(10) 0.083(3) Uani 1 1 d . . . N28D N 0.5392(4) -0.2213(3) 0.02850(11) 0.090(3) Uani 1 1 d . . . N28E N 0.6812(3) -0.1029(3) 0.16821(8) 0.066(3) Uani 1 1 d . . . N28F N 0.6231(4) -0.1747(3) 0.01635(9) 0.083(3) Uani 1 1 d . . . C2A C 1.0042(4) 0.1919(5) 0.05627(13) 0.086(4) Uani 1 1 d . . . H2A H 1.0204 0.1858 0.0627 0.103 Uiso 1 1 calc R . . C2B C 0.9986(3) 0.2699(4) 0.07760(13) 0.074(3) Uani 1 1 d . . . H2B H 1.0062 0.2678 0.0687 0.089 Uiso 1 1 calc R . . C2C C 1.0165(4) 0.1874(5) 0.09189(14) 0.099(5) Uani 1 1 d . . . H2C H 1.0224 0.2166 0.0937 0.119 Uiso 1 1 calc R . . C2D C 0.5784(3) 0.2374(3) 0.08667(11) 0.055(3) Uani 1 1 d . . . H2D H 0.5704 0.2377 0.0956 0.067 Uiso 1 1 calc R . . C2E C 0.4769(3) 0.1420(3) 0.07675(9) 0.044(2) Uani 1 1 d . . . H2E H 0.4963 0.1721 0.0745 0.053 Uiso 1 1 calc R . . C2F C 0.5874(6) -0.1417(5) 0.17822(12) 0.102(5) Uani 1 1 d . . . H2F H 0.6145 -0.1276 0.183 0.123 Uiso 1 1 calc R . . C3A C 1.0220(4) 0.2036(5) 0.04393(14) 0.092(4) Uani 1 1 d . . . H3A H 1.0488 0.2041 0.0417 0.11 Uiso 1 1 calc R . . C3B C 1.0198(4) 0.3104(5) 0.08367(13) 0.083(4) Uani 1 1 d . . . H3B H 1.0428 0.3353 0.0792 0.1 Uiso 1 1 calc R . . C3C C 1.0476(5) 0.1736(8) 0.09681(19) 0.149(8) Uani 1 1 d . . . H3C H 1.0743 0.1944 0.1011 0.179 Uiso 1 1 calc R . . C3D C 0.5926(3) 0.2757(3) 0.07916(12) 0.059(3) Uani 1 1 d . . . H3D H 0.5942 0.3013 0.0831 0.071 Uiso 1 1 calc R . . C3E C 0.4341(3) 0.1220(3) 0.07222(10) 0.052(3) Uani 1 1 d . . . H3E H 0.4242 0.1382 0.0671 0.062 Uiso 1 1 calc R . . C3F C 0.5459(6) -0.1581(6) 0.18489(17) 0.142(7) Uani 1 1 d . . . H3F H 0.5458 -0.1539 0.1942 0.17 Uiso 1 1 calc R . . C4A C 1.0004(4) 0.2141(5) 0.03512(15) 0.095(4) Uani 1 1 d . . . H4A H 1.0127 0.2233 0.0265 0.113 Uiso 1 1 calc R . . C4B C 1.0079(4) 0.3151(4) 0.09627(15) 0.089(4) Uani 1 1 d . . . H4B H 1.0219 0.3435 0.1003 0.107 Uiso 1 1 calc R . . C4C C 1.0383(8) 0.1334(8) 0.0953(2) 0.178(11) Uani 1 1 d . . . H4C H 1.0579 0.1243 0.0987 0.214 Uiso 1 1 calc R . . C4D C 0.6041(3) 0.2765(4) 0.06611(12) 0.063(3) Uani 1 1 d . . . H4D H 0.6138 0.3024 0.0609 0.075 Uiso 1 1 calc R . . C4E C 0.4057(3) 0.0780(3) 0.07520(11) 0.059(3) Uani 1 1 d . . . H4E H 0.3761 0.0635 0.072 0.071 Uiso 1 1 calc R . . C4F C 0.5097(9) -0.1777(8) 0.17894(19) 0.212(13) Uani 1 1 d . . . H4F H 0.483 -0.1902 0.1839 0.254 Uiso 1 1 calc R . . C5A C 0.9617(4) 0.2124(4) 0.03788(12) 0.083(4) Uani 1 1 d . . . H5A H 0.9468 0.2201 0.0315 0.099 Uiso 1 1 calc R . . C5B C 0.9754(4) 0.2782(4) 0.10330(13) 0.075(3) Uani 1 1 d . . . H5B H 0.9677 0.2804 0.1122 0.09 Uiso 1 1 calc R . . C5C C 0.9986(6) 0.1015(6) 0.0885(2) 0.158(9) Uani 1 1 d . . . H5C H 0.9898 0.071 0.0877 0.19 Uiso 1 1 calc R . . C5D C 0.6010(3) 0.2388(3) 0.06097(11) 0.054(3) Uani 1 1 d . . . H5D H 0.6081 0.2375 0.052 0.064 Uiso 1 1 calc R . . C5E C 0.4203(3) 0.0557(3) 0.08278(11) 0.060(3) Uani 1 1 d . . . H5E H 0.4011 0.0255 0.085 0.072 Uiso 1 1 calc R . . C5F C 0.5072(7) -0.1820(6) 0.16403(19) 0.162(8) Uani 1 1 d . . . H5F H 0.4803 -0.194 0.1592 0.195 Uiso 1 1 calc R . . C6A C 0.9443(3) 0.1988(4) 0.05080(12) 0.064(3) Uani 1 1 d . . . C6B C 0.9551(4) 0.2379(4) 0.09635(12) 0.066(3) Uani 1 1 d . . . C6C C 0.9744(5) 0.1202(6) 0.08321(17) 0.119(6) Uani 1 1 d . . . C6D C 0.5870(3) 0.2019(3) 0.06927(10) 0.046(2) Uani 1 1 d . . . C6E C 0.4640(3) 0.0780(3) 0.08715(10) 0.044(2) Uani 1 1 d . . . C6F C 0.5491(5) -0.1663(5) 0.15809(13) 0.101(5) Uani 1 1 d . . . C7A C 0.9043(3) 0.1955(3) 0.05569(10) 0.054(3) Uani 1 1 d . . . H7A H 0.8866 0.2029 0.0503 0.065 Uiso 1 1 calc R . . C7B C 0.9214(3) 0.1978(3) 0.10185(11) 0.061(3) Uani 1 1 d . . . H7B H 0.9104 0.1971 0.1105 0.074 Uiso 1 1 calc R . . C7C C 0.9354(4) 0.0912(5) 0.07539(15) 0.094(4) Uani 1 1 d . . . H7C H 0.9288 0.0623 0.0728 0.113 Uiso 1 1 calc R . . C7D C 0.5840(3) 0.1600(3) 0.06462(10) 0.043(2) Uani 1 1 d . . . H7D H 0.5917 0.1564 0.0559 0.051 Uiso 1 1 calc R . . C7E C 0.4841(3) 0.0579(3) 0.09490(10) 0.049(3) Uani 1 1 d . . . H7E H 0.4671 0.0281 0.0979 0.059 Uiso 1 1 calc R . . C7F C 0.5554(6) -0.1692(4) 0.14365(14) 0.105(5) Uani 1 1 d . . . H7F H 0.531 -0.1836 0.1378 0.126 Uiso 1 1 calc R . . C9A C 0.8514(3) 0.1772(3) 0.07221(10) 0.047(2) Uani 1 1 d . . . C9B C 0.8725(3) 0.1224(3) 0.10108(10) 0.055(3) Uani 1 1 d . . . C9C C 0.8703(4) 0.0791(4) 0.06522(12) 0.064(3) Uani 1 1 d . . . C9D C 0.5681(3) 0.0887(3) 0.06892(9) 0.044(2) Uani 1 1 d . . . C9E C 0.5450(3) 0.0603(3) 0.10504(10) 0.047(2) Uani 1 1 d . . . C9F C 0.5988(5) -0.1533(4) 0.12528(11) 0.076(4) Uani 1 1 d . . . C10A C 0.8512(3) 0.2043(3) 0.08220(9) 0.043(2) Uani 1 1 d . . . H10A H 0.8784 0.2252 0.0862 0.052 Uiso 1 1 calc R . . C10B C 0.8800(4) 0.0867(4) 0.10273(11) 0.078(4) Uani 1 1 d . . . H10B H 0.9062 0.0889 0.0992 0.093 Uiso 1 1 calc R . . C10C C 0.8626(4) 0.0882(4) 0.05295(11) 0.063(3) Uani 1 1 d . . . H10C H 0.8847 0.1147 0.0489 0.075 Uiso 1 1 calc R . . C10D C 0.5266(3) 0.0513(3) 0.06731(9) 0.051(3) Uani 1 1 d . . . H10D H 0.5007 0.0528 0.0693 0.061 Uiso 1 1 calc R . . C10E C 0.5651(3) 0.0774(3) 0.11657(10) 0.048(2) Uani 1 1 d . . . H10E H 0.5663 0.1036 0.1198 0.057 Uiso 1 1 calc R . . C10F C 0.6192(5) -0.1745(4) 0.12021(11) 0.083(4) Uani 1 1 d . . . H10F H 0.6296 -0.1887 0.126 0.1 Uiso 1 1 calc R . . C11A C 0.8125(3) 0.2012(3) 0.08631(10) 0.045(2) Uani 1 1 d . . . C11B C 0.8515(4) 0.0498(4) 0.10914(12) 0.071(3) Uani 1 1 d . . . C11C C 0.8247(4) 0.0616(4) 0.04585(11) 0.063(3) Uani 1 1 d . . . C11D C 0.5228(3) 0.0118(3) 0.06280(10) 0.054(3) Uani 1 1 d . . . C11E C 0.5851(3) 0.0572(4) 0.12433(10) 0.056(3) Uani 1 1 d . . . C11F C 0.6253(5) -0.1760(4) 0.10645(12) 0.086(4) Uani 1 1 d . . . C12A C 0.7716(3) 0.1706(3) 0.08019(10) 0.043(2) Uani 1 1 d . . . C12B C 0.8132(4) 0.0467(4) 0.11477(11) 0.068(3) Uani 1 1 d . . . C12C C 0.7946(4) 0.0203(4) 0.05080(11) 0.064(3) Uani 1 1 d . . . C12D C 0.5599(3) 0.0090(3) 0.05973(10) 0.054(3) Uani 1 1 d . . . C12E C 0.5827(4) 0.0191(3) 0.11967(10) 0.057(3) Uani 1 1 d . . . C12F C 0.6078(5) -0.1574(4) 0.09761(11) 0.077(3) Uani 1 1 d . . . C13A C 0.7723(3) 0.1430(3) 0.07069(11) 0.056(3) Uani 1 1 d . . . H13A H 0.745 0.121 0.067 0.067 Uiso 1 1 calc R . . C13B C 0.8046(4) 0.0813(4) 0.11295(14) 0.081(4) Uani 1 1 d . . . H13B H 0.7785 0.0796 0.1165 0.098 Uiso 1 1 calc R . . C13C C 0.8023(4) 0.0105(4) 0.06340(12) 0.081(4) Uani 1 1 d . . . H13C H 0.7817 -0.0173 0.0672 0.097 Uiso 1 1 calc R . . C13D C 0.6005(4) 0.0463(4) 0.06192(12) 0.070(3) Uani 1 1 d . . . H13D H 0.6264 0.0447 0.0601 0.084 Uiso 1 1 calc R . . C13E C 0.5631(4) 0.0027(4) 0.10770(11) 0.077(4) Uani 1 1 d . . . H13E H 0.5617 -0.0237 0.1045 0.092 Uiso 1 1 calc R . . C13F C 0.5869(6) -0.1360(5) 0.10339(12) 0.103(5) Uani 1 1 d . . . H13F H 0.5739 -0.1239 0.0977 0.124 Uiso 1 1 calc R . . C14A C 0.8116(3) 0.1459(3) 0.06624(10) 0.053(3) Uani 1 1 d . . . H14A H 0.8114 0.1272 0.0594 0.063 Uiso 1 1 calc R . . C14B C 0.8353(4) 0.1187(4) 0.10577(12) 0.071(3) Uani 1 1 d . . . H14B H 0.8293 0.1421 0.1042 0.085 Uiso 1 1 calc R . . C14C C 0.8377(5) 0.0385(5) 0.07054(14) 0.093(4) Uani 1 1 d . . . H14C H 0.8408 0.0309 0.0793 0.112 Uiso 1 1 calc R . . C14D C 0.6058(3) 0.0863(4) 0.06658(12) 0.066(3) Uani 1 1 d . . . H14D H 0.6344 0.111 0.0681 0.079 Uiso 1 1 calc R . . C14E C 0.5452(4) 0.0227(4) 0.09990(11) 0.070(3) Uani 1 1 d . . . H14E H 0.5334 0.0115 0.0914 0.084 Uiso 1 1 calc R . . C14F C 0.5840(5) -0.1312(4) 0.11704(11) 0.084(4) Uani 1 1 d . . . H14F H 0.5725 -0.1137 0.1205 0.101 Uiso 1 1 calc R . . C15A C 0.7282(3) 0.1664(3) 0.08442(10) 0.046(2) Uani 1 1 d . . . C15B C 0.7785(4) 0.0058(4) 0.12248(11) 0.067(3) Uani 1 1 d . . . C15C C 0.7512(4) -0.0123(4) 0.04390(11) 0.065(3) Uani 1 1 d . . . C15D C 0.5589(3) -0.0308(3) 0.05457(10) 0.053(3) Uani 1 1 d . . . C15E C 0.6002(4) -0.0048(4) 0.12789(10) 0.063(3) Uani 1 1 d . . . C15F C 0.6097(5) -0.1602(4) 0.08318(11) 0.075(4) Uani 1 1 d . . . C16A C 0.7087(3) 0.1877(3) 0.07745(9) 0.040(2) Uani 1 1 d . . . C16B C 0.7805(4) 0.0023(4) 0.13571(12) 0.075(3) Uani 1 1 d . . . C16C C 0.7469(4) -0.0459(4) 0.03601(12) 0.067(3) Uani 1 1 d . . . C16D C 0.5612(4) -0.0367(4) 0.04121(13) 0.071(3) Uani 1 1 d . . . C16E C 0.5709(4) -0.0438(4) 0.13523(10) 0.059(3) Uani 1 1 d . . . C16F C 0.5742(5) -0.1928(4) 0.07587(12) 0.092(4) Uani 1 1 d . . . C17A C 0.6720(3) 0.1867(3) 0.08223(9) 0.042(2) Uani 1 1 d . . . H17A H 0.6599 0.202 0.0776 0.051 Uiso 1 1 calc R . . C17B C 0.7514(4) -0.0370(4) 0.14219(12) 0.082(4) Uani 1 1 d . . . H17B H 0.7528 -0.0392 0.1515 0.098 Uiso 1 1 calc R . . C17C C 0.7074(4) -0.0738(4) 0.02982(11) 0.071(3) Uani 1 1 d . . . H17C H 0.7049 -0.0973 0.0245 0.085 Uiso 1 1 calc R . . C17D C 0.5565(4) -0.0779(4) 0.03635(11) 0.069(3) Uani 1 1 d . . . H17D H 0.5565 -0.0823 0.0271 0.083 Uiso 1 1 calc R . . C17E C 0.5883(4) -0.0639(4) 0.14324(9) 0.058(3) Uani 1 1 d . . . H17E H 0.569 -0.0896 0.1482 0.07 Uiso 1 1 calc R . . C17F C 0.5789(5) -0.1928(4) 0.06214(12) 0.087(4) Uani 1 1 d . . . H17F H 0.5546 -0.2142 0.0571 0.105 Uiso 1 1 calc R . . C18A C 0.6516(3) 0.1638(3) 0.09376(9) 0.043(2) Uani 1 1 d . . . C18B C 0.7200(4) -0.0735(4) 0.13484(10) 0.062(3) Uani 1 1 d . . . C18C C 0.6710(4) -0.0679(3) 0.03132(10) 0.060(3) Uani 1 1 d . . . C18D C 0.5521(4) -0.1097(3) 0.04448(11) 0.058(3) Uani 1 1 d . . . C18E C 0.6337(4) -0.0465(3) 0.14400(9) 0.053(3) Uani 1 1 d . . . C18F C 0.6168(4) -0.1634(4) 0.05552(10) 0.064(3) Uani 1 1 d . . . C19A C 0.6692(3) 0.1414(3) 0.10052(10) 0.049(2) Uani 1 1 d . . . H19A H 0.6552 0.1248 0.1083 0.058 Uiso 1 1 calc R . . C19B C 0.7166(5) -0.0698(4) 0.12176(12) 0.086(4) Uani 1 1 d . . . H19B H 0.6947 -0.0937 0.1167 0.103 Uiso 1 1 calc R . . C19C C 0.6759(4) -0.0337(4) 0.03960(12) 0.074(3) Uani 1 1 d . . . H19C H 0.6513 -0.0294 0.0411 0.089 Uiso 1 1 calc R . . C19D C 0.5525(5) -0.1026(4) 0.05784(12) 0.092(4) Uani 1 1 d . . . H19D H 0.5516 -0.1242 0.0638 0.11 Uiso 1 1 calc R . . C19E C 0.6614(4) -0.0101(4) 0.13642(11) 0.066(3) Uani 1 1 d . . . H19E H 0.6924 0.0007 0.1366 0.079 Uiso 1 1 calc R . . C19F C 0.6518(5) -0.1304(4) 0.06282(10) 0.075(4) Uani 1 1 d . . . H19F H 0.6779 -0.1085 0.0585 0.091 Uiso 1 1 calc R . . C20A C 0.7074(3) 0.1440(3) 0.09573(11) 0.057(3) Uani 1 1 d . . . H20A H 0.7199 0.1294 0.1005 0.069 Uiso 1 1 calc R . . C20B C 0.7471(5) -0.0284(4) 0.11573(12) 0.085(4) Uani 1 1 d . . . H20B H 0.7449 -0.0251 0.1065 0.102 Uiso 1 1 calc R . . C20C C 0.7148(4) -0.0065(4) 0.04556(12) 0.071(3) Uani 1 1 d . . . H20C H 0.7175 0.017 0.051 0.086 Uiso 1 1 calc R . . C20D C 0.5543(4) -0.0649(4) 0.06282(11) 0.080(4) Uani 1 1 d . . . H20D H 0.5523 -0.0622 0.0721 0.096 Uiso 1 1 calc R . . C20E C 0.6451(4) 0.0107(4) 0.12873(12) 0.069(3) Uani 1 1 d . . . H20E H 0.6651 0.0363 0.1239 0.082 Uiso 1 1 calc R . . C20F C 0.6475(5) -0.1303(4) 0.07645(12) 0.085(4) Uani 1 1 d . . . H20F H 0.6718 -0.1086 0.0814 0.103 Uiso 1 1 calc R . . C22A C 0.6189(3) 0.1835(3) 0.11019(10) 0.051(3) Uani 1 1 d . . . H22A H 0.6465 0.1967 0.1147 0.061 Uiso 1 1 calc R . . C22B C 0.7012(5) -0.1444(4) 0.14093(13) 0.084(4) Uani 1 1 d . . . H22B H 0.7268 -0.1401 0.1363 0.101 Uiso 1 1 calc R . . C22C C 0.6228(4) -0.0789(4) 0.01426(10) 0.065(3) Uani 1 1 d . . . H22C H 0.6422 -0.0489 0.0118 0.078 Uiso 1 1 calc R . . C22D C 0.5099(4) -0.1856(4) 0.04212(13) 0.084(4) Uani 1 1 d . . . H22D H 0.4886 -0.1851 0.0479 0.1 Uiso 1 1 calc R . . C22E C 0.6782(4) -0.0394(4) 0.16180(10) 0.069(3) Uani 1 1 d . . . H22E H 0.6871 -0.0088 0.1621 0.083 Uiso 1 1 calc R . . C22F C 0.6480(5) -0.1783(4) 0.03739(12) 0.082(4) Uani 1 1 d . . . H22F H 0.6661 -0.1831 0.0434 0.099 Uiso 1 1 calc R . . C23A C 0.5795(3) 0.1828(3) 0.11592(9) 0.047(2) Uani 1 1 d . . . C23B C 0.6712(5) -0.1861(4) 0.14745(13) 0.090(4) Uani 1 1 d . . . C23C C 0.5845(5) -0.1052(5) 0.00653(12) 0.085(4) Uani 1 1 d . . . C23D C 0.5037(5) -0.2272(4) 0.03614(17) 0.103(5) Uani 1 1 d . . . C23E C 0.6950(4) -0.0594(4) 0.17116(11) 0.069(3) Uani 1 1 d . . . C23F C 0.6516(5) -0.1834(4) 0.02364(12) 0.087(4) Uani 1 1 d . . . C24A C 0.5791(4) 0.1989(3) 0.12827(11) 0.060(3) Uani 1 1 d . . . H24A H 0.6048 0.2121 0.1337 0.072 Uiso 1 1 calc R . . C24B C 0.6774(7) -0.2225(5) 0.14701(19) 0.151(8) Uani 1 1 d . . . H24B H 0.702 -0.2216 0.1426 0.181 Uiso 1 1 calc R . . C24C C 0.5708(5) -0.0915(5) -0.00462(13) 0.099(4) Uani 1 1 d . . . H24C H 0.59 -0.0628 -0.0081 0.119 Uiso 1 1 calc R . . C24D C 0.4673(6) -0.2669(4) 0.03885(18) 0.123(6) Uani 1 1 d . . . H24D H 0.4449 -0.2695 0.0448 0.147 Uiso 1 1 calc R . . C24E C 0.7228(5) -0.0354(4) 0.18137(11) 0.085(4) Uani 1 1 d . . . H24E H 0.7313 -0.0053 0.183 0.102 Uiso 1 1 calc R . . C24F C 0.6798(5) -0.1953(5) 0.01803(14) 0.104(5) Uani 1 1 d . . . H24F H 0.6958 -0.2044 0.0236 0.125 Uiso 1 1 calc R . . C25A C 0.5396(4) 0.1952(4) 0.13243(11) 0.067(3) Uani 1 1 d . . . H25A H 0.5378 0.206 0.1409 0.08 Uiso 1 1 calc R . . C25B C 0.6430(9) -0.2630(6) 0.15382(19) 0.169(10) Uani 1 1 d . . . H25B H 0.6446 -0.2895 0.1538 0.203 Uiso 1 1 calc R . . C25C C 0.5308(7) -0.1174(7) -0.01077(16) 0.135(8) Uani 1 1 d . . . H25C H 0.5209 -0.1071 -0.018 0.161 Uiso 1 1 calc R . . C25D C 0.4645(7) -0.3044(5) 0.0323(2) 0.162(9) Uani 1 1 d . . . H25D H 0.4393 -0.3332 0.0332 0.194 Uiso 1 1 calc R . . C25E C 0.7378(5) -0.0589(5) 0.18924(13) 0.103(5) Uani 1 1 d . . . H25E H 0.7572 -0.0437 0.1964 0.123 Uiso 1 1 calc R . . C25F C 0.6857(6) -0.1943(6) 0.00446(15) 0.119(6) Uani 1 1 d . . . H25F H 0.7078 -0.1989 0.0005 0.143 Uiso 1 1 calc R . . C26A C 0.5029(3) 0.1758(4) 0.12436(10) 0.057(3) Uani 1 1 d . . . H26A H 0.4757 0.173 0.1273 0.068 Uiso 1 1 calc R . . C26B C 0.6091(7) -0.2616(5) 0.16016(15) 0.141(8) Uani 1 1 d . . . H26B H 0.5857 -0.2873 0.1642 0.17 Uiso 1 1 calc R . . C26C C 0.5069(7) -0.1588(7) -0.00576(16) 0.142(8) Uani 1 1 d . . . H26C H 0.4792 -0.1787 -0.0097 0.171 Uiso 1 1 calc R . . C26D C 0.5010(8) -0.2963(6) 0.0247(2) 0.159(9) Uani 1 1 d . . . H26D H 0.5006 -0.3207 0.0203 0.191 Uiso 1 1 calc R . . C26E C 0.7263(6) -0.1007(5) 0.18721(14) 0.119(6) Uani 1 1 d . . . H26E H 0.7373 -0.1155 0.1925 0.143 Uiso 1 1 calc R . . C26F C 0.6545(7) -0.1856(6) -0.00358(15) 0.136(7) Uani 1 1 d . . . H26F H 0.6555 -0.1855 -0.013 0.164 Uiso 1 1 calc R . . C27A C 0.5057(3) 0.1602(3) 0.11182(10) 0.053(3) Uani 1 1 d . . . H27A H 0.4805 0.1471 0.1062 0.063 Uiso 1 1 calc R . . C27B C 0.6099(6) -0.2207(4) 0.16046(12) 0.104(5) Uani 1 1 d . . . H27B H 0.5878 -0.219 0.1655 0.125 Uiso 1 1 calc R . . C27C C 0.5221(5) -0.1738(5) 0.00550(15) 0.105(5) Uani 1 1 d . . . H27C H 0.5045 -0.2036 0.0084 0.126 Uiso 1 1 calc R . . C27D C 0.5378(6) -0.2548(4) 0.02301(16) 0.114(6) Uani 1 1 d . . . H27D H 0.562 -0.2513 0.0178 0.137 Uiso 1 1 calc R . . C27E C 0.6968(6) -0.1221(5) 0.17671(14) 0.111(5) Uani 1 1 d . . . H27E H 0.6869 -0.1526 0.1754 0.133 Uiso 1 1 calc R . . C27F C 0.6236(5) -0.1774(5) 0.00314(12) 0.097(5) Uani 1 1 d . . . H27F H 0.6026 -0.1738 -0.0019 0.117 Uiso 1 1 calc R . . N29 N 0.8117(5) 0.3014(4) 0.04111(10) 0.135(6) Uani 1 1 d U . . N30 N 0.6702(5) 0.0553(5) 0.16347(16) 0.145(5) Uani 1 1 d U . . N31 N 0.4265(5) 0.0342(5) 0.0461(2) 0.172(7) Uani 1 1 d U . . N32 N 0.8954(6) 0.1641(6) 0.13599(18) 0.174(7) Uani 1 1 d U . . N33 N 0.5969(6) -0.2935(6) 0.1221(2) 0.207(9) Uani 1 1 d U . . N34A N 0.4454(6) -0.0191(6) 0.12137(16) 0.060(5) Uani 0.5 1 d PU . . N34B N 0.4332(10) -0.1831(8) 0.1342(5) 0.200(17) Uani 0.5 1 d PU . . O35 O 0.6855(5) 0.0370(6) 0.07011(16) 0.144(7) Uani 0.67 1 d PDU . . C38 C 0.7368(5) 0.0332(9) 0.0850(2) 0.165(12) Uani 0.67 1 d PDU . . H38A H 0.7589 0.0528 0.0785 0.247 Uiso 0.67 1 calc PR . . H38B H 0.7373 0.0054 0.0856 0.247 Uiso 0.67 1 calc PR . . H38C H 0.7438 0.0478 0.0937 0.247 Uiso 0.67 1 calc PR . . C36 C 0.6915(4) 0.0236(5) 0.08075(14) 0.136(10) Uani 0.67 1 d PDU . . C37 C 0.6538(6) -0.0030(12) 0.0901(2) 0.30(3) Uani 0.67 1 d PDU . . H37A H 0.6263 -0.0067 0.0864 0.443 Uiso 0.67 1 calc PR . . H37B H 0.6598 0.0124 0.0986 0.443 Uiso 0.67 1 calc PR . . H37C H 0.6509 -0.0323 0.0914 0.443 Uiso 0.67 1 calc PR . . O39 O 0.9170(7) 0.1605(7) 0.0044(2) 0.121(7) Uani 0.5 1 d PU . . O40 O 0.5644(8) 0.1116(6) 0.0315(2) 0.170(8) Uani 0.67 1 d PU . . O41 O 0.6214(7) -0.3435(6) 0.1365(2) 0.116(7) Uani 0.5 1 d PU . . O42 O 0.7496(6) -0.2018(7) 0.11955(16) 0.147(7) Uani 0.67 1 d PU . . O43 O 0.8060(7) -0.1038(6) 0.12763(18) 0.146(6) Uani 0.67 1 d PU . . O44 O 0.6808(9) 0.2575(11) 0.03522(16) 0.226(12) Uani 0.67 1 d PU . . O45 O 0.5100(6) -0.1028(6) 0.09469(17) 0.143(6) Uani 0.67 1 d PU . . O46 O 0.7222(4) 0.2614(4) 0.10937(17) 0.167(6) Uani 1 1 d U . . O47 O 0.7728(7) -0.1199(6) 0.06666(14) 0.167(7) Uani 0.75 1 d PU . . O48 O 0.7564(4) -0.0753(4) 0.08717(12) 0.135(4) Uani 1 1 d U . . O49 O 0.6955(6) -0.2038(5) 0.06571(15) 0.123(6) Uani 0.67 1 d PU . . O50 O 0.8646(5) 0.2119(6) 0.14816(18) 0.129(6) Uani 0.67 1 d PU . . O51 O 0.9153(6) 0.3123(7) 0.1220(2) 0.173(9) Uani 0.67 1 d PU . . O52 O 0.5005(5) 0.1171(5) 0.04582(12) 0.153(5) Uani 1 1 d U . . O53 O 0.6522(6) 0.1323(5) 0.03500(18) 0.144(7) Uani 0.67 1 d PU . . O54 O 0.7033(7) 0.0550(9) 0.0166(2) 0.268(17) Uani 0.67 1 d PU . . O55 O 0.9702(7) 0.3113(5) 0.04938(19) 0.162(8) Uani 0.67 1 d PU . . O56 O 0.7866(7) 0.1746(5) 0.03638(15) 0.143(7) Uani 0.67 1 d PU . . O57 O 0.6754(7) -0.2622(8) 0.0468(3) 0.202(10) Uani 0.67 1 d PU . . O58 O 1.0080(8) 0.2106(12) 0.00209(19) 0.211(16) Uani 0.5 1 d PU . . O59 O 0.8345(10) 0.2656(8) 0.1507(2) 0.169(11) Uani 0.5 1 d PU . . O60 O 0.5882(8) -0.2974(7) 0.0040(2) 0.178(8) Uani 0.67 1 d PU . . O61 O 0.9199(8) 0.2374(8) 0.0089(2) 0.144(9) Uani 0.5 1 d PU . . O62 O 0.6078(9) 0.2556(10) 0.1609(2) 0.199(14) Uani 0.5 1 d PU . . O63 O 0.3944(11) 0.0094(13) 0.1171(3) 0.226(15) Uani 0.5 1 d PU . . O64 O 0.8838(11) 0.2518(9) 0.0311(2) 0.170(11) Uani 0.5 1 d PU . . O65 O 0.7794(9) -0.1217(11) 0.1596(4) 0.197(15) Uani 0.5 1 d PU . . O66 O 0.9290(9) -0.0010(7) 0.0750(5) 0.251(19) Uani 0.5 1 d PU . . O67 O 0.6863(11) 0.2971(10) 0.1141(4) 0.142(14) Uani 0.33 1 d PU . . O68 O 0.7116(11) -0.2973(15) 0.1415(3) 0.148(14) Uani 0.33 1 d PU . . O69 O 0.7570(11) 0.3091(16) 0.0266(4) 0.147(15) Uani 0.33 1 d PU . . O70 O 0.5746(15) -0.1804(19) -0.0256(4) 0.21(2) Uani 0.33 1 d PU . . O71 O 0.7266(10) 0.1931(9) 0.1282(3) 0.120(11) Uani 0.33 1 d PU . . O72 O 0.7726(11) -0.2412(10) 0.1353(3) 0.119(10) Uani 0.33 1 d PU . . O73 O 0.7375(9) 0.1218(11) 0.1252(4) 0.124(11) Uani 0.33 1 d PU . . O74 O 0.8479(10) -0.0389(13) 0.1608(4) 0.151(14) Uani 0.33 1 d PU . . O75 O 0.6667 0.3333 0.03792(16) 0.130(6) Uani 1 3 d SU . . O76 O 0.8339(18) 0.1863(16) 0.1332(4) 0.22(2) Uani 0.33 1 d PU . . O77 O 1.0091(9) 0.2955(15) 0.0031(5) 0.21(2) Uani 0.33 1 d PU . . O78 O 0.3820(9) -0.4183(12) 0.0369(5) 0.22(2) Uani 0.33 1 d PU . . O79 O 0.9125(18) -0.106(2) 0.1319(6) 0.26(3) Uani 0.33 1 d PU . . O80 O 1 0 0.0834(5) 0.278(18) Uani 1 3 d SU . . C81 C 0.7215(7) 0.2408(8) 0.1167(3) 0.075(8) Uani 0.5 1 d PU . . C82 C 0.6371(8) 0.1646(8) 0.0212(2) 0.076(7) Uani 0.5 1 d PU . . C83 C 0.5162(17) -0.3267(13) 0.0601(4) 0.168(17) Uani 0.5 1 d PU . . C84 C 0.4568(15) 0.0179(15) 0.0241(3) 0.151(15) Uani 0.5 1 d PU . . C85 C 0.4112(8) -0.3113(14) 0.0711(5) 0.167(17) Uani 0.5 1 d PU . . C86 C 0.5175(13) -0.2067(12) 0.2171(4) 0.133(12) Uani 0.5 1 d PU . . C87 C 0.9733(11) 0.0842(12) 0.0497(3) 0.120(11) Uani 0.5 1 d PU . . C88 C 0.875(2) -0.0729(10) 0.1355(4) 0.24(3) Uani 0.5 1 d PU . . C89 C 0.4765(12) -0.2241(17) 0.1157(3) 0.20(2) Uani 0.5 1 d PU . . C90 C 0.8790(12) -0.0610(14) 0.0562(5) 0.165(16) Uani 0.5 1 d PU . . C91 C 0.8592(16) -0.0517(13) -0.0046(5) 0.19(2) Uani 0.5 1 d PU . . C92 C 0.4047(17) -0.1472(10) 0.0490(6) 0.29(3) Uani 0.5 1 d PU . . C93 C 0.7190(14) 0.2802(19) 0.0039(5) 0.20(2) Uani 0.5 1 d PU . . C94 C 0.7520(17) 0.3318(16) 0.0280(3) 0.167(19) Uani 0.5 1 d PU . . C95 C 0.3563(17) -0.4106(18) 0.0156(4) 0.23(3) Uani 0.5 1 d PU . . C96 C 0.7704(14) -0.168(3) 0.1625(4) 0.29(3) Uani 0.5 1 d PU . . C97 C 0.6011(15) 0.1988(19) 0.0241(4) 0.126(18) Uani 0.33 1 d PU . . C98 C 0.8326(16) -0.1142(14) 0.0123(4) 0.100(13) Uani 0.33 1 d PU . . 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 0.0444(9) 0.0828(11) 0.0611(10) -0.0017(8) 0.0009(7) 0.0396(8) Fe2 0.0372(7) 0.0402(8) 0.0468(8) -0.0015(6) 0.0007(6) 0.0246(6) Fe3 0.1035(13) 0.0735(11) 0.0479(10) -0.0279(8) -0.0204(9) 0.0593(10) Fe4 0.1049(13) 0.0598(10) 0.0379(9) 0.0127(7) 0.0022(8) 0.0462(10) S1A 0.0496(16) 0.0511(15) 0.0564(17) 0.0001(13) 0.0029(13) 0.0267(13) S1B 0.110(3) 0.103(3) 0.184(5) 0.039(3) 0.018(3) 0.080(3) S1C 0.110(3) 0.077(2) 0.074(2) -0.0007(19) -0.017(2) 0.048(2) S1D 0.064(2) 0.067(2) 0.155(4) -0.046(2) 0.015(2) 0.0175(18) S1E 0.0615(18) 0.0728(19) 0.0557(18) 0.0044(15) -0.0010(14) 0.0356(16) S1F 0.160(4) 0.098(3) 0.073(2) -0.007(2) -0.016(2) 0.088(3) S2A 0.0518(16) 0.0587(17) 0.0501(16) 0.0014(13) 0.0042(12) 0.0283(14) S2B 0.161(5) 0.117(4) 0.090(3) 0.005(3) -0.007(3) 0.049(3) S2C 0.100(3) 0.109(3) 0.126(3) -0.027(3) -0.018(3) 0.074(3) S2D 0.288(7) 0.142(4) 0.065(2) 0.006(3) 0.024(3) 0.172(5) S2E 0.085(2) 0.080(2) 0.062(2) -0.0027(17) -0.0121(17) 0.0413(19) S2F 0.136(5) 0.206(6) 0.094(4) -0.035(4) -0.007(3) 0.027(4) O1AA 0.058(4) 0.048(4) 0.078(5) -0.010(4) -0.003(4) 0.033(4) O1BA 0.165(13) 0.133(11) 0.46(3) -0.104(16) -0.087(17) 0.101(11) O1AB 0.082(5) 0.080(5) 0.057(5) 0.006(4) 0.010(4) 0.043(4) O1AC 0.052(4) 0.068(5) 0.066(5) -0.015(4) -0.007(4) 0.027(4) O1CA 0.153(9) 0.089(7) 0.073(6) -0.007(5) -0.014(6) 0.054(6) O1BB 0.226(15) 0.246(16) 0.257(18) 0.172(15) 0.142(14) 0.198(14) O1BC 0.150(10) 0.175(11) 0.277(17) 0.089(12) 0.098(11) 0.135(10) O1DA 0.062(6) 0.098(7) 0.305(18) -0.109(10) 0.017(8) 0.009(6) O1CB 0.207(13) 0.168(11) 0.118(9) 0.006(8) -0.023(9) 0.138(10) O1CC 0.179(12) 0.127(9) 0.151(11) 0.062(9) -0.089(10) -0.026(9) O1EA 0.097(6) 0.097(6) 0.080(6) -0.016(5) -0.019(5) 0.068(5) O1DB 0.202(13) 0.085(7) 0.163(12) 0.059(8) 0.063(10) 0.038(8) O1FA 0.180(10) 0.123(8) 0.087(7) 0.025(6) -0.006(7) 0.113(8) O1EB 0.086(6) 0.082(5) 0.051(5) 0.011(4) -0.004(4) 0.034(5) O1DC 0.081(6) 0.095(7) 0.152(10) -0.053(7) 0.004(6) 0.013(5) O1EC 0.048(5) 0.107(6) 0.098(7) 0.010(5) -0.002(4) 0.035(5) O1FB 0.193(11) 0.132(9) 0.133(9) -0.044(7) -0.058(8) 0.131(9) O1FC 0.164(10) 0.096(8) 0.141(10) 0.023(7) 0.040(8) 0.057(8) O2AA 0.044(4) 0.071(5) 0.062(5) 0.008(4) 0.006(3) 0.011(4) O2BA 0.36(2) 0.137(11) 0.097(10) 0.036(9) -0.061(12) -0.010(13) O2AB 0.076(5) 0.085(5) 0.052(4) 0.008(4) 0.001(4) 0.051(4) O2BB 0.193(15) 0.30(2) 0.34(3) -0.17(2) -0.061(15) 0.182(16) O2CA 0.084(8) 0.098(8) 0.49(3) 0.003(12) 0.092(12) 0.043(7) O2AC 0.099(6) 0.075(5) 0.052(5) -0.009(4) 0.007(4) 0.054(5) O2BC 0.181(13) 0.165(12) 0.103(9) 0.041(9) -0.008(9) -0.026(10) O2CB 0.31(2) 0.260(18) 0.187(15) 0.100(14) 0.061(14) 0.228(18) O2DA 0.175(12) 0.098(8) 0.160(12) 0.008(8) 0.017(10) 0.026(8) O2EA 0.099(6) 0.099(6) 0.079(6) 0.019(5) -0.007(5) 0.043(5) O2CC 0.140(11) 0.32(2) 0.43(3) -0.27(2) -0.088(15) 0.156(14) O2DB 0.35(2) 0.156(10) 0.100(9) 0.022(8) 0.034(10) 0.194(13) O2DC 0.308(17) 0.166(11) 0.093(8) -0.005(7) -0.018(9) 0.195(12) O2FA 0.260(18) 0.201(15) 0.081(9) 0.030(9) -0.002(10) 0.013(13) O2EB 0.081(6) 0.101(6) 0.105(7) 0.005(5) 0.006(5) 0.060(5) O2EC 0.126(8) 0.104(7) 0.062(6) -0.018(5) -0.028(5) 0.049(6) O2FB 0.142(12) 0.36(2) 0.102(10) -0.078(13) -0.001(9) -0.047(14) O2FC 0.117(11) 0.39(3) 0.219(18) 0.003(18) 0.019(11) 0.145(15) N1A 0.038(5) 0.090(7) 0.063(6) -0.003(5) 0.008(4) 0.031(5) N1B 0.041(5) 0.075(6) 0.060(6) -0.011(5) 0.004(4) 0.024(5) N1C 0.069(7) 0.100(8) 0.092(8) -0.015(6) -0.016(6) 0.061(7) N1D 0.039(4) 0.035(4) 0.048(5) -0.004(4) -0.001(4) 0.022(4) N1E 0.038(4) 0.026(4) 0.058(5) -0.004(4) -0.001(4) 0.014(4) N1F 0.110(9) 0.079(7) 0.047(6) 0.001(5) -0.012(6) 0.032(6) N8A 0.031(4) 0.058(5) 0.051(5) -0.006(4) 0.005(4) 0.025(4) N8B 0.053(5) 0.072(6) 0.057(6) 0.005(5) 0.001(4) 0.043(5) N8C 0.070(6) 0.092(7) 0.068(6) -0.012(5) -0.012(5) 0.054(6) N8D 0.029(4) 0.037(4) 0.046(5) -0.007(4) -0.001(3) 0.020(3) N8E 0.059(5) 0.045(5) 0.043(5) -0.002(4) 0.003(4) 0.036(4) N8F 0.100(8) 0.061(6) 0.053(6) 0.017(5) 0.017(6) 0.036(6) N21A 0.033(4) 0.036(4) 0.049(5) 0.002(4) 0.010(4) 0.021(3) N21B 0.127(8) 0.062(6) 0.049(6) 0.018(5) 0.007(5) 0.064(6) N21C 0.087(7) 0.083(6) 0.044(5) -0.019(5) -0.015(5) 0.061(6) N21D 0.076(6) 0.064(6) 0.067(6) -0.020(5) -0.012(5) 0.041(5) N21E 0.101(7) 0.078(6) 0.029(5) -0.005(4) -0.004(5) 0.064(6) N21F 0.109(8) 0.066(6) 0.051(6) -0.016(5) -0.012(5) 0.062(6) N28A 0.041(5) 0.051(5) 0.051(5) 0.000(4) 0.004(4) 0.033(4) N28B 0.147(10) 0.052(6) 0.038(6) 0.019(5) 0.002(6) 0.043(6) N28C 0.096(8) 0.098(8) 0.066(7) -0.043(6) -0.036(6) 0.057(7) N28D 0.126(10) 0.072(7) 0.092(8) -0.031(6) -0.018(7) 0.064(7) N28E 0.108(7) 0.066(6) 0.040(5) 0.013(4) -0.007(5) 0.056(6) N28F 0.141(9) 0.108(8) 0.047(6) -0.031(5) -0.022(6) 0.098(8) C2A 0.059(8) 0.139(12) 0.087(10) -0.015(9) 0.003(7) 0.070(8) C2B 0.041(7) 0.087(9) 0.084(9) 0.003(7) 0.016(6) 0.024(7) C2C 0.074(9) 0.145(13) 0.102(11) -0.012(10) -0.026(8) 0.072(10) C2D 0.053(6) 0.054(7) 0.068(7) -0.006(6) -0.008(5) 0.033(5) C2E 0.047(6) 0.046(6) 0.042(6) -0.004(5) -0.003(5) 0.026(5) C2F 0.161(14) 0.111(11) 0.036(7) 0.018(7) 0.020(8) 0.068(11) C3A 0.051(7) 0.144(13) 0.090(10) -0.017(9) 0.002(7) 0.056(8) C3B 0.048(7) 0.101(10) 0.082(10) 0.003(8) 0.010(7) 0.024(7) C3C 0.090(12) 0.23(2) 0.151(17) -0.064(17) -0.057(11) 0.097(15) C3D 0.056(7) 0.029(5) 0.093(9) 0.002(6) 0.001(6) 0.021(5) C3E 0.046(6) 0.073(7) 0.052(6) -0.010(5) -0.010(5) 0.042(6) C3F 0.149(17) 0.146(16) 0.074(12) -0.023(11) 0.011(11) 0.031(13) C4A 0.054(8) 0.120(11) 0.097(11) -0.020(9) 0.021(7) 0.034(8) C4B 0.059(8) 0.075(9) 0.117(12) -0.014(8) -0.015(8) 0.021(7) C4C 0.22(2) 0.18(2) 0.21(2) -0.066(18) -0.109(19) 0.16(2) C4D 0.054(7) 0.054(7) 0.082(9) 0.007(6) -0.002(6) 0.029(6) C4E 0.041(6) 0.052(7) 0.083(8) -0.012(6) -0.004(6) 0.021(5) C4F 0.24(3) 0.19(2) 0.087(15) -0.006(15) 0.075(17) 0.01(2) C5A 0.054(7) 0.123(11) 0.066(8) -0.002(8) 0.018(6) 0.041(7) C5B 0.059(7) 0.088(9) 0.077(9) -0.010(7) -0.004(6) 0.037(7) C5C 0.123(14) 0.158(16) 0.25(2) -0.040(15) -0.101(15) 0.110(13) C5D 0.046(6) 0.058(7) 0.058(7) 0.011(5) -0.004(5) 0.027(5) C5E 0.050(7) 0.040(6) 0.080(8) -0.006(6) 0.002(6) 0.015(5) C5F 0.130(15) 0.156(17) 0.111(15) 0.022(13) 0.025(12) 0.004(13) C6A 0.046(6) 0.070(7) 0.073(8) 0.000(6) 0.006(6) 0.027(6) C6B 0.058(7) 0.069(8) 0.076(9) 0.002(7) -0.008(6) 0.034(6) C6C 0.083(10) 0.187(17) 0.124(13) -0.034(12) -0.044(9) 0.096(12) C6D 0.036(5) 0.043(6) 0.058(7) 0.011(5) -0.003(5) 0.020(5) C6E 0.035(5) 0.045(6) 0.058(6) -0.002(5) -0.002(5) 0.024(5) C6F 0.120(12) 0.087(10) 0.058(9) 0.008(7) 0.012(8) 0.022(9) C7A 0.035(6) 0.068(7) 0.060(7) 0.003(6) 0.010(5) 0.027(5) C7B 0.066(7) 0.065(7) 0.062(7) 0.000(6) 0.004(6) 0.039(6) C7C 0.081(9) 0.119(11) 0.124(12) -0.007(9) -0.022(8) 0.080(9) C7D 0.039(5) 0.046(6) 0.048(6) 0.003(5) -0.001(4) 0.025(5) C7E 0.029(5) 0.045(6) 0.061(7) -0.006(5) 0.004(5) 0.010(5) C7F 0.136(13) 0.059(8) 0.080(10) 0.003(7) -0.019(9) 0.020(9) C9A 0.041(6) 0.052(6) 0.053(6) 0.012(5) 0.007(5) 0.026(5) C9B 0.057(7) 0.069(7) 0.061(7) 0.002(6) -0.004(5) 0.049(6) C9C 0.058(7) 0.081(8) 0.071(8) 0.000(7) -0.004(6) 0.047(7) C9D 0.050(6) 0.044(6) 0.041(6) -0.012(4) -0.007(5) 0.025(5) C9E 0.052(6) 0.045(6) 0.049(6) -0.004(5) 0.002(5) 0.029(5) C9F 0.125(11) 0.063(7) 0.042(7) -0.009(6) -0.008(7) 0.049(8) C10A 0.037(5) 0.039(5) 0.053(6) 0.011(5) 0.012(5) 0.019(4) C10B 0.077(8) 0.117(11) 0.056(8) 0.023(7) 0.011(6) 0.061(8) C10C 0.058(7) 0.062(7) 0.072(8) -0.001(6) 0.003(6) 0.034(6) C10D 0.059(7) 0.059(7) 0.049(6) -0.014(5) 0.000(5) 0.041(6) C10E 0.043(6) 0.041(5) 0.054(7) 0.002(5) 0.020(5) 0.017(5) C10F 0.157(13) 0.081(9) 0.042(7) 0.004(6) -0.005(7) 0.083(9) C11A 0.056(6) 0.037(5) 0.056(6) 0.011(5) 0.013(5) 0.032(5) C11B 0.077(8) 0.096(9) 0.067(8) 0.019(7) 0.006(6) 0.065(8) C11C 0.075(8) 0.062(7) 0.059(7) -0.001(6) 0.005(6) 0.040(6) C11D 0.054(6) 0.054(6) 0.047(6) -0.014(5) -0.004(5) 0.022(5) C11E 0.048(6) 0.084(8) 0.045(6) 0.017(6) 0.010(5) 0.040(6) C11F 0.155(13) 0.071(8) 0.062(8) -0.008(6) -0.010(8) 0.079(9) C12A 0.033(5) 0.038(5) 0.060(7) 0.004(5) 0.001(5) 0.019(5) C12B 0.079(8) 0.067(7) 0.060(7) 0.020(6) 0.002(6) 0.039(7) C12C 0.073(8) 0.068(8) 0.058(7) -0.005(6) -0.005(6) 0.041(7) C12D 0.057(7) 0.041(6) 0.063(7) -0.009(5) -0.001(5) 0.025(5) C12E 0.091(8) 0.068(7) 0.047(6) 0.006(5) 0.010(6) 0.067(7) C12F 0.120(10) 0.070(8) 0.054(8) -0.007(6) 0.003(7) 0.058(8) C13A 0.034(6) 0.059(7) 0.076(8) -0.006(6) 0.004(5) 0.024(5) C13B 0.082(9) 0.070(8) 0.107(11) 0.031(7) 0.017(8) 0.050(7) C13C 0.086(9) 0.064(8) 0.071(9) 0.010(6) -0.026(7) 0.021(7) C13D 0.062(7) 0.073(8) 0.093(9) -0.020(7) 0.004(6) 0.048(7) C13E 0.130(11) 0.096(9) 0.049(7) -0.006(6) 0.000(7) 0.090(9) C13F 0.184(15) 0.118(11) 0.044(8) -0.007(7) -0.030(9) 0.103(12) C14A 0.035(6) 0.049(6) 0.068(7) -0.011(5) 0.006(5) 0.016(5) C14B 0.090(9) 0.061(7) 0.087(9) 0.031(6) 0.018(7) 0.057(7) C14C 0.110(11) 0.107(11) 0.072(9) 0.008(8) -0.014(8) 0.062(10) C14D 0.049(6) 0.056(7) 0.101(9) -0.015(6) -0.007(6) 0.032(6) C14E 0.109(10) 0.080(8) 0.049(7) -0.002(6) -0.008(6) 0.069(8) C14F 0.140(12) 0.093(9) 0.048(8) 0.003(7) -0.009(7) 0.079(9) C15A 0.037(5) 0.037(5) 0.064(7) 0.000(5) 0.005(5) 0.019(5) C15B 0.086(8) 0.062(7) 0.060(8) 0.017(6) -0.002(6) 0.042(7) C15C 0.064(7) 0.069(8) 0.063(8) 0.008(6) -0.007(6) 0.034(6) C15D 0.060(7) 0.056(7) 0.048(7) -0.011(5) 0.004(5) 0.034(6) C15E 0.088(8) 0.098(9) 0.032(6) 0.004(6) 0.008(6) 0.068(8) C15F 0.131(12) 0.078(9) 0.041(7) 0.002(6) -0.010(7) 0.071(9) C16A 0.037(5) 0.040(5) 0.046(6) 0.000(4) 0.003(4) 0.022(4) C16B 0.092(9) 0.061(7) 0.072(9) 0.021(7) 0.019(7) 0.039(7) C16C 0.072(8) 0.071(8) 0.071(8) -0.012(6) -0.010(6) 0.044(7) C16D 0.082(8) 0.059(7) 0.086(9) -0.002(6) -0.004(7) 0.046(7) C16E 0.084(8) 0.073(7) 0.035(6) -0.002(5) 0.008(5) 0.050(7) C16F 0.121(12) 0.084(9) 0.055(8) -0.003(7) 0.003(8) 0.040(9) C17A 0.039(5) 0.027(5) 0.054(6) 0.000(4) -0.002(5) 0.012(4) C17B 0.126(11) 0.107(11) 0.060(8) 0.010(7) 0.009(8) 0.095(10) C17C 0.098(9) 0.079(8) 0.062(8) -0.008(6) -0.002(7) 0.064(8) C17D 0.102(9) 0.086(9) 0.047(7) -0.020(6) -0.014(6) 0.068(8) C17E 0.094(8) 0.068(7) 0.033(6) 0.003(5) -0.003(6) 0.056(7) C17F 0.108(11) 0.093(10) 0.061(9) -0.029(7) -0.017(8) 0.050(9) C18A 0.039(5) 0.036(5) 0.052(6) -0.009(5) 0.005(5) 0.018(4) C18B 0.101(9) 0.067(7) 0.048(7) 0.014(6) 0.005(6) 0.063(7) C18C 0.090(8) 0.057(7) 0.041(6) -0.010(5) -0.012(6) 0.042(6) C18D 0.069(7) 0.048(6) 0.062(8) -0.012(6) -0.005(6) 0.034(6) C18E 0.080(8) 0.068(7) 0.036(6) 0.003(5) 0.001(5) 0.057(6) C18F 0.110(10) 0.077(8) 0.038(6) -0.014(6) -0.014(6) 0.072(8) C19A 0.043(6) 0.056(6) 0.059(7) 0.019(5) 0.014(5) 0.034(5) C19B 0.118(11) 0.079(9) 0.063(8) 0.026(7) 0.010(8) 0.052(8) C19C 0.079(8) 0.086(9) 0.083(9) -0.008(7) 0.001(7) 0.060(8) C19D 0.166(14) 0.066(8) 0.055(8) 0.006(6) -0.005(8) 0.067(9) C19E 0.082(8) 0.085(8) 0.056(7) 0.023(6) 0.010(6) 0.061(7) C19F 0.123(11) 0.095(9) 0.035(7) -0.001(6) -0.019(7) 0.075(9) C20A 0.040(6) 0.059(7) 0.089(8) 0.026(6) 0.022(6) 0.036(5) C20B 0.139(12) 0.071(8) 0.058(8) 0.016(7) -0.011(8) 0.063(9) C20C 0.060(7) 0.067(8) 0.081(9) -0.026(6) -0.018(6) 0.027(6) C20D 0.136(11) 0.062(8) 0.046(7) -0.027(6) 0.000(7) 0.053(8) C20E 0.075(8) 0.077(8) 0.078(8) 0.022(6) 0.026(6) 0.056(7) C20F 0.118(11) 0.096(10) 0.060(9) -0.021(7) -0.032(8) 0.066(9) C22A 0.041(6) 0.049(6) 0.066(7) -0.006(5) 0.003(5) 0.025(5) C22B 0.113(10) 0.091(9) 0.083(9) 0.031(8) 0.027(8) 0.077(9) C22C 0.085(8) 0.073(8) 0.046(7) 0.005(6) -0.006(6) 0.047(7) C22D 0.082(9) 0.074(9) 0.097(10) -0.036(8) -0.007(8) 0.041(7) C22E 0.117(10) 0.079(8) 0.036(6) -0.018(6) -0.016(6) 0.066(8) C22F 0.135(11) 0.102(10) 0.066(8) -0.024(7) -0.019(8) 0.101(10) C23A 0.052(6) 0.058(6) 0.048(6) -0.013(5) -0.005(5) 0.039(5) C23B 0.137(12) 0.092(10) 0.070(9) 0.039(8) 0.029(8) 0.079(10) C23C 0.105(10) 0.134(12) 0.053(8) -0.025(8) -0.030(7) 0.087(10) C23D 0.113(12) 0.051(8) 0.140(14) -0.041(8) -0.035(10) 0.036(8) C23E 0.086(8) 0.101(9) 0.052(7) 0.015(7) 0.002(6) 0.071(8) C23F 0.146(12) 0.108(10) 0.059(8) -0.037(7) -0.009(8) 0.102(10) C24A 0.062(7) 0.070(7) 0.063(7) -0.011(6) -0.005(6) 0.045(6) C24B 0.26(2) 0.095(12) 0.159(17) 0.056(11) 0.030(15) 0.131(15) C24C 0.118(12) 0.120(12) 0.073(10) -0.003(8) -0.025(9) 0.070(10) C24D 0.132(13) 0.065(10) 0.148(15) -0.047(10) -0.018(12) 0.032(9) C24E 0.144(12) 0.094(9) 0.042(7) -0.015(7) -0.032(8) 0.078(9) C24F 0.145(13) 0.147(13) 0.068(9) -0.021(9) -0.011(9) 0.108(12) C25A 0.079(8) 0.091(9) 0.046(7) -0.018(6) 0.009(6) 0.055(7) C25B 0.34(3) 0.107(14) 0.126(16) 0.023(12) -0.007(18) 0.161(19) C25C 0.22(2) 0.181(18) 0.077(11) -0.043(12) -0.065(13) 0.152(18) C25D 0.156(18) 0.062(10) 0.24(3) -0.066(13) -0.055(17) 0.037(11) C25E 0.122(12) 0.141(13) 0.057(8) -0.007(9) -0.040(8) 0.075(11) C25F 0.172(16) 0.172(16) 0.080(11) -0.040(11) -0.021(11) 0.135(14) C26A 0.051(6) 0.082(8) 0.053(7) -0.005(6) 0.009(5) 0.044(6) C26B 0.26(2) 0.064(10) 0.074(11) 0.022(8) -0.011(13) 0.062(13) C26C 0.196(19) 0.20(2) 0.088(12) -0.081(13) -0.091(13) 0.142(18) C26D 0.23(2) 0.131(16) 0.17(2) -0.095(15) -0.074(18) 0.130(18) C26E 0.200(18) 0.107(12) 0.068(10) -0.016(9) -0.058(11) 0.090(13) C26F 0.24(2) 0.175(17) 0.063(10) -0.044(10) -0.022(12) 0.159(17) C27A 0.056(6) 0.061(7) 0.060(7) -0.004(5) -0.010(5) 0.044(6) C27B 0.188(16) 0.079(10) 0.045(8) 0.014(7) 0.012(9) 0.067(10) C27C 0.135(13) 0.095(10) 0.099(11) -0.051(9) -0.049(10) 0.068(10) C27D 0.184(17) 0.057(8) 0.118(13) -0.045(9) -0.038(12) 0.073(10) C27E 0.192(17) 0.090(10) 0.072(10) 0.016(8) -0.007(10) 0.087(11) C27F 0.147(13) 0.148(13) 0.045(8) -0.041(8) -0.018(8) 0.110(11) N29 0.174(12) 0.083(8) 0.041(6) 0.009(6) 0.024(7) -0.015(8) N30 0.140(11) 0.161(13) 0.154(13) -0.006(10) -0.048(10) 0.091(10) N31 0.129(12) 0.146(13) 0.28(2) -0.076(13) -0.069(13) 0.094(11) N32 0.155(14) 0.175(15) 0.157(15) 0.017(12) -0.023(12) 0.056(12) N33 0.173(16) 0.141(14) 0.26(2) 0.039(14) -0.072(15) 0.041(12) N34A 0.074(11) 0.071(11) 0.054(11) 0.006(9) -0.023(9) 0.050(10) N34B 0.13(2) 0.056(15) 0.37(5) -0.05(2) -0.11(3) 0.007(15) O35 0.170(16) 0.191(18) 0.132(15) -0.037(14) -0.042(13) 0.136(15) C38 0.20(3) 0.27(4) 0.091(18) -0.02(2) -0.049(19) 0.17(3) C36 0.13(2) 0.16(2) 0.15(3) -0.05(2) -0.008(19) 0.09(2) C37 0.24(4) 0.40(6) 0.15(3) -0.04(4) 0.07(3) 0.08(4) O39 0.108(15) 0.122(15) 0.089(14) 0.019(12) 0.021(11) 0.025(12) O40 0.23(2) 0.143(15) 0.179(19) 0.008(14) 0.059(16) 0.122(16) O41 0.145(17) 0.109(14) 0.133(17) 0.052(13) 0.042(14) 0.093(13) O42 0.144(13) 0.27(2) 0.105(12) -0.053(13) -0.019(10) 0.162(15) O43 0.216(19) 0.143(14) 0.127(14) 0.014(11) 0.015(13) 0.126(15) O44 0.29(3) 0.44(4) 0.057(10) 0.035(17) -0.003(14) 0.26(3) O45 0.148(14) 0.168(16) 0.116(13) -0.058(12) -0.026(11) 0.082(13) O46 0.119(10) 0.121(10) 0.212(16) -0.007(10) 0.031(10) 0.024(8) O47 0.33(2) 0.192(15) 0.073(9) 0.019(10) 0.043(12) 0.202(17) O48 0.171(10) 0.134(9) 0.122(9) 0.013(7) 0.016(8) 0.093(8) O49 0.212(17) 0.137(12) 0.096(11) 0.024(9) 0.032(11) 0.144(13) O50 0.109(11) 0.167(15) 0.141(14) 0.008(12) -0.012(10) 0.091(11) O51 0.135(13) 0.228(19) 0.206(19) -0.173(16) -0.116(13) 0.127(14) O52 0.196(12) 0.213(12) 0.123(9) -0.067(9) -0.067(9) 0.156(11) O53 0.174(15) 0.072(9) 0.158(15) -0.017(9) -0.103(13) 0.041(10) O54 0.147(16) 0.27(2) 0.177(19) 0.142(19) -0.114(15) -0.051(16) O55 0.25(2) 0.106(11) 0.154(16) 0.019(11) 0.115(15) 0.105(13) O56 0.257(19) 0.104(10) 0.108(11) 0.055(9) 0.127(13) 0.121(12) O57 0.166(17) 0.24(2) 0.23(2) 0.09(2) -0.021(16) 0.121(17) O58 0.110(17) 0.35(4) 0.041(11) 0.019(17) 0.025(11) 0.02(2) O59 0.22(3) 0.130(18) 0.059(13) 0.001(12) -0.031(15) 0.019(17) O60 0.21(2) 0.176(18) 0.20(2) -0.003(16) 0.022(16) 0.134(17) O61 0.132(17) 0.17(2) 0.120(18) 0.040(16) -0.032(14) 0.065(16) O62 0.15(2) 0.21(3) 0.097(17) -0.035(18) -0.011(16) -0.016(19) O63 0.22(3) 0.32(4) 0.14(2) 0.00(2) -0.09(2) 0.13(3) O64 0.28(3) 0.15(2) 0.117(19) 0.011(16) -0.06(2) 0.14(2) O65 0.13(2) 0.22(3) 0.30(4) -0.11(3) -0.08(2) 0.14(2) O66 0.18(2) 0.071(14) 0.54(5) -0.02(2) -0.13(3) 0.095(16) O67 0.14(3) 0.09(2) 0.20(3) 0.04(2) 0.10(3) 0.066(19) O68 0.12(2) 0.32(4) 0.10(2) -0.02(3) -0.006(18) 0.17(3) O69 0.12(3) 0.24(4) 0.13(3) 0.03(3) 0.03(2) 0.13(3) O70 0.26(4) 0.46(6) 0.12(3) -0.16(3) -0.13(3) 0.32(4) O71 0.10(2) 0.086(19) 0.15(3) 0.013(19) 0.052(19) 0.033(16) O72 0.15(3) 0.12(2) 0.12(2) -0.009(19) -0.03(2) 0.09(2) O73 0.069(17) 0.14(2) 0.17(3) 0.04(2) 0.075(18) 0.065(18) O74 0.10(2) 0.17(3) 0.22(4) 0.06(3) 0.05(2) 0.09(2) O75 0.164(10) 0.164(10) 0.062(10) 0 0 0.082(5) O76 0.31(5) 0.20(4) 0.15(3) 0.01(3) -0.14(4) 0.14(4) O77 0.038(16) 0.21(4) 0.32(5) 0.08(4) -0.04(2) 0.02(2) O78 0.066(18) 0.15(3) 0.38(5) 0.19(3) -0.05(3) 0.004(18) O79 0.23(4) 0.37(6) 0.35(6) 0.07(5) 0.00(4) 0.27(5) O80 0.152(13) 0.152(13) 0.53(6) 0 0 0.076(7) C81 0.045(13) 0.063(16) 0.10(2) -0.014(15) 0.007(13) 0.011(12) C82 0.096(18) 0.090(17) 0.043(13) 0.002(12) -0.029(12) 0.046(15) C83 0.30(5) 0.13(3) 0.14(3) -0.06(2) -0.08(3) 0.15(3) C84 0.24(4) 0.25(4) 0.10(2) 0.01(2) 0.02(2) 0.21(4) C85 0.024(14) 0.20(4) 0.23(4) 0.04(3) 0.007(19) 0.024(18) C86 0.17(3) 0.13(3) 0.13(3) -0.02(2) -0.05(2) 0.10(2) C87 0.12(2) 0.16(3) 0.12(2) -0.01(2) 0.011(19) 0.09(2) C88 0.50(7) 0.044(18) 0.14(3) 0.037(19) 0.00(4) 0.10(3) C89 0.10(2) 0.30(5) 0.057(19) 0.02(3) 0.045(18) -0.01(3) C90 0.10(2) 0.18(4) 0.21(4) -0.06(3) -0.05(3) 0.06(2) C91 0.28(4) 0.17(3) 0.22(4) 0.14(3) 0.18(4) 0.19(3) C92 0.28(5) 0.052(18) 0.30(5) -0.08(2) 0.21(4) -0.10(2) C93 0.13(3) 0.30(5) 0.16(4) -0.08(4) 0.01(3) 0.10(3) C94 0.32(5) 0.26(4) 0.045(18) -0.07(2) -0.03(2) 0.24(4) C95 0.21(4) 0.23(5) 0.10(3) 0.03(3) 0.05(3) -0.01(3) C96 0.12(3) 0.45(7) 0.06(2) 0.09(3) -0.03(2) -0.03(4) C97 0.09(3) 0.20(5) 0.05(2) -0.02(3) -0.02(2) 0.04(3) C98 0.15(4) 0.10(3) 0.08(3) 0.02(2) 0.04(3) 0.09(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N1B 1.954(10) . ? Fe1 N8A 1.967(8) . ? Fe1 N1A 1.981(10) . ? Fe1 N1C 1.981(10) . ? Fe1 N8B 1.998(9) . ? Fe1 N8C 2.020(11) . ? Fe2 N1D 1.961(8) . ? Fe2 N28A 1.972(8) . ? Fe2 N8D 1.977(8) . ? Fe2 N1E 1.989(8) . ? Fe2 N21A 1.992(8) . ? Fe2 N8E 1.995(8) . ? Fe3 N28C 1.948(11) . ? Fe3 N28F 1.959(10) . ? Fe3 N21D 1.974(10) . ? Fe3 N28D 1.979(12) . ? Fe3 N21F 1.990(10) . ? Fe3 N21C 1.999(11) . ? Fe4 N8F 1.935(12) . ? Fe4 N28E 1.956(10) . ? Fe4 N21B 1.973(11) . ? Fe4 N21E 1.976(9) . ? Fe4 N1F 1.982(12) . ? Fe4 N28B 1.987(10) . ? S1A O1AC 1.443(8) . ? S1A O1AB 1.458(8) . ? S1A O1AA 1.471(7) . ? S1A C11A 1.777(11) . ? S1B O1BB 1.367(15) . ? S1B O1BC 1.412(12) . ? S1B O1BA 1.436(18) . ? S1B C11B 1.780(13) . ? S1C O1CC 1.381(13) . ? S1C O1CA 1.394(10) . ? S1C O1CB 1.474(13) . ? S1C C11C 1.790(13) . ? S1D O1DA 1.412(12) . ? S1D O1DC 1.425(11) . ? S1D O1DB 1.481(14) . ? S1D C11D 1.796(11) . ? S1E O1EA 1.435(9) . ? S1E O1EC 1.443(9) . ? S1E O1EB 1.456(8) . ? S1E C11E 1.780(12) . ? S1F O1FB 1.432(12) . ? S1F O1FA 1.439(10) . ? S1F O1FC 1.484(12) . ? S1F C11F 1.783(15) . ? S2A O2AA 1.432(8) . ? S2A O2AC 1.450(8) . ? S2A O2AB 1.460(8) . ? S2A C16A 1.794(10) . ? S2B O2BB 1.321(15) . ? S2B O2BC 1.383(14) . ? S2B O2BA 1.419(15) . ? S2B C16B 1.822(15) . ? S2C O2CB 1.348(16) . ? S2C O2CA 1.384(13) . ? S2C O2CC 1.400(15) . ? S2C C16C 1.809(13) . ? S2D O2DB 1.407(13) . ? S2D O2DC 1.421(13) . ? S2D O2DA 1.614(15) . ? S2D C16D 1.777(14) . ? S2E O2EC 1.447(9) . ? S2E O2EB 1.455(9) . ? S2E O2EA 1.461(10) . ? S2E C16E 1.796(13) . ? S2F O2FB 1.447(15) . ? S2F O2FC 1.48(2) . ? S2F O2FA 1.53(2) . ? S2F C16F 1.746(16) . ? N1A C2A 1.304(14) . ? N1A C6A 1.378(15) . ? N1B C2B 1.334(15) . ? N1B C6B 1.405(15) . ? N1C C2C 1.281(17) . ? N1C C6C 1.33(2) . ? N1D C2D 1.328(13) . ? N1D C6D 1.332(13) . ? N1E C2E 1.340(12) . ? N1E C6E 1.364(12) . ? N1F C6F 1.336(19) . ? N1F C2F 1.377(16) . ? N8A C7A 1.266(13) . ? N8A C9A 1.464(12) . ? N8B C7B 1.287(14) . ? N8B C9B 1.437(14) . ? N8C C7C 1.309(14) . ? N8C C9C 1.419(15) . ? N8D C7D 1.269(12) . ? N8D C9D 1.444(12) . ? N8E C7E 1.284(12) . ? N8E C9E 1.434(13) . ? N8F C7F 1.284(19) . ? N8F C9F 1.451(15) . ? N21A C22A 1.283(13) . ? N21A C18A 1.437(12) . ? N21B C22B 1.271(14) . ? N21B C18B 1.443(15) . ? N21C C22C 1.258(14) . ? N21C C18C 1.414(14) . ? N21D C22D 1.290(16) . ? N21D C18D 1.436(14) . ? N21E C22E 1.306(14) . ? N21E C18E 1.433(13) . ? N21F C22F 1.258(14) . ? N21F C18F 1.434(14) . ? N28A C27A 1.346(12) . ? N28A C23A 1.354(13) . ? N28B C27B 1.307(17) . ? N28B C23B 1.329(17) . ? N28C C27C 1.332(17) . ? N28C C23C 1.389(19) . ? N28D C27D 1.269(16) . ? N28D C23D 1.39(2) . ? N28E C27E 1.355(17) . ? N28E C23E 1.376(15) . ? N28F C27F 1.339(16) . ? N28F C23F 1.385(16) . ? C2A C3A 1.361(19) . ? C2A H2A 0.95 . ? C2B C3B 1.369(18) . ? C2B H2B 0.95 . ? C2C C3C 1.48(2) . ? C2C H2C 0.95 . ? C2D C3D 1.394(15) . ? C2D H2D 0.95 . ? C2E C3E 1.371(14) . ? C2E H2E 0.95 . ? C2F C3F 1.43(2) . ? C2F H2F 0.95 . ? C3A C4A 1.33(2) . ? C3A H3A 0.95 . ? C3B C4B 1.374(19) . ? C3B H3B 0.95 . ? C3C C4C 1.28(3) . ? C3C H3C 0.95 . ? C3D C4D 1.374(16) . ? C3D H3D 0.95 . ? C3E C4E 1.378(15) . ? C3E H3E 0.95 . ? C3F C4F 1.25(3) . ? C3F H3F 0.95 . ? C4A C5A 1.348(17) . ? C4A H4A 0.95 . ? C4B C5B 1.409(19) . ? C4B H4B 0.95 . ? C4C C5C 1.44(3) . ? C4C H4C 0.95 . ? C4D C5D 1.368(15) . ? C4D H4D 0.95 . ? C4E C5E 1.359(16) . ? C4E H4E 0.95 . ? C4F C5F 1.51(3) . ? C4F H4F 0.95 . ? C5A C6A 1.418(18) . ? C5A H5A 0.95 . ? C5B C6B 1.405(17) . ? C5B H5B 0.95 . ? C5C C6C 1.40(2) . ? C5C H5C 0.95 . ? C5D C6D 1.401(14) . ? C5D H5D 0.95 . ? C5E C6E 1.390(14) . ? C5E H5E 0.95 . ? C5F C6F 1.41(2) . ? C5F H5F 0.95 . ? C6A C7A 1.427(15) . ? C6B C7B 1.412(16) . ? C6C C7C 1.46(2) . ? C6D C7D 1.487(14) . ? C6E C7E 1.445(14) . ? C6F C7F 1.49(2) . ? C7A H7A 0.95 . ? C7B H7B 0.95 . ? C7C H7C 0.95 . ? C7D H7D 0.95 . ? C7E H7E 0.95 . ? C7F H7F 0.95 . ? C9A C10A 1.383(14) . ? C9A C14A 1.402(14) . ? C9B C14B 1.325(15) . ? C9B C10B 1.400(16) . ? C9C C10C 1.340(17) . ? C9C C14C 1.403(19) . ? C9D C14D 1.377(14) . ? C9D C10D 1.389(14) . ? C9E C10E 1.336(14) . ? C9E C14E 1.411(15) . ? C9F C10F 1.355(18) . ? C9F C14F 1.396(17) . ? C10A C11A 1.363(13) . ? C10A H10A 0.95 . ? C10B C11B 1.336(17) . ? C10B H10B 0.95 . ? C10C C11C 1.378(16) . ? C10C H10C 0.95 . ? C10D C11D 1.392(14) . ? C10D H10D 0.95 . ? C10E C11E 1.442(15) . ? C10E H10E 0.95 . ? C10F C11F 1.412(18) . ? C10F H10F 0.95 . ? C11A C12A 1.425(14) . ? C11B C12B 1.404(17) . ? C11C C12C 1.381(16) . ? C11D C12D 1.378(15) . ? C11E C12E 1.371(15) . ? C11F C12F 1.408(18) . ? C12A C13A 1.368(15) . ? C12A C15A 1.504(13) . ? C12B C13B 1.393(16) . ? C12B C15B 1.542(17) . ? C12C C13C 1.379(17) . ? C12C C15C 1.531(17) . ? C12D C13D 1.379(15) . ? C12D C15D 1.467(14) . ? C12E C13E 1.366(16) . ? C12E C15E 1.504(15) . ? C12F C13F 1.404(19) . ? C12F C15F 1.465(17) . ? C13A C14A 1.398(14) . ? C13A H13A 0.95 . ? C13B C14B 1.406(17) . ? C13B H13B 0.95 . ? C13C C14C 1.339(18) . ? C13C H13C 0.95 . ? C13D C14D 1.390(15) . ? C13D H13D 0.95 . ? C13E C14E 1.390(16) . ? C13E H13E 0.95 . ? C13F C14F 1.399(18) . ? C13F H13F 0.95 . ? C14A H14A 0.95 . ? C14B H14B 0.95 . ? C14C H14C 0.95 . ? C14D H14D 0.95 . ? C14E H14E 0.95 . ? C14F H14F 0.95 . ? C15A C20A 1.369(15) . ? C15A C16A 1.419(14) . ? C15B C20B 1.333(17) . ? C15B C16B 1.348(17) . ? C15C C16C 1.361(17) . ? C15C C20C 1.391(16) . ? C15D C16D 1.374(17) . ? C15D C20D 1.394(16) . ? C15E C20E 1.382(16) . ? C15E C16E 1.431(16) . ? C15F C20F 1.381(19) . ? C15F C16F 1.401(19) . ? C16A C17A 1.354(13) . ? C16B C17B 1.395(18) . ? C16C C17C 1.376(17) . ? C16D C17D 1.446(16) . ? C16E C17E 1.393(15) . ? C16F C17F 1.397(19) . ? C17A C18A 1.390(14) . ? C17A H17A 0.95 . ? C17B C18B 1.404(18) . ? C17B H17B 0.95 . ? C17C C18C 1.387(16) . ? C17C H17C 0.95 . ? C17D C18D 1.325(16) . ? C17D H17D 0.95 . ? C17E C18E 1.384(16) . ? C17E H17E 0.95 . ? C17F C18F 1.374(19) . ? C17F H17F 0.95 . ? C18A C19A 1.387(14) . ? C18B C19B 1.340(17) . ? C18C C19C 1.398(16) . ? C18D C19D 1.372(17) . ? C18E C19E 1.380(16) . ? C18F C19F 1.396(17) . ? C19A C20A 1.378(14) . ? C19A H19A 0.95 . ? C19B C20B 1.432(18) . ? C19B H19B 0.95 . ? C19C C20C 1.348(16) . ? C19C H19C 0.95 . ? C19D C20D 1.379(17) . ? C19D H19D 0.95 . ? C19E C20E 1.362(16) . ? C19E H19E 0.95 . ? C19F C20F 1.386(18) . ? C19F H19F 0.95 . ? C20A H20A 0.95 . ? C20B H20B 0.95 . ? C20C H20C 0.95 . ? C20D H20D 0.95 . ? C20E H20E 0.95 . ? C20F H20F 0.95 . ? C22A C23A 1.479(14) . ? C22A H22A 0.95 . ? C22B C23B 1.454(19) . ? C22B H22B 0.95 . ? C22C C23C 1.417(18) . ? C22C H22C 0.95 . ? C22D C23D 1.480(18) . ? C22D H22D 0.95 . ? C22E C23E 1.457(16) . ? C22E H22E 0.95 . ? C22F C23F 1.414(18) . ? C22F H22F 0.95 . ? C23A C24A 1.373(15) . ? C23B C24B 1.390(19) . ? C23C C24C 1.399(19) . ? C23D C24D 1.36(2) . ? C23E C24E 1.376(17) . ? C23F C24F 1.367(18) . ? C24A C25A 1.381(15) . ? C24A H24A 0.95 . ? C24B C25B 1.49(3) . ? C24B H24B 0.95 . ? C24C C25C 1.37(2) . ? C24C H24C 0.95 . ? C24D C25D 1.42(2) . ? C24D H24D 0.95 . ? C24E C25E 1.416(19) . ? C24E H24E 0.95 . ? C24F C25F 1.39(2) . ? C24F H24F 0.95 . ? C25A C26A 1.376(16) . ? C25A H25A 0.95 . ? C25B C26B 1.37(3) . ? C25B H25B 0.95 . ? C25C C26C 1.35(3) . ? C25C H25C 0.95 . ? C25D C26D 1.39(3) . ? C25D H25D 0.95 . ? C25E C26E 1.32(2) . ? C25E H25E 0.95 . ? C25F C26F 1.51(2) . ? C25F H25F 0.95 . ? C26A C27A 1.402(15) . ? C26A H26A 0.95 . ? C26B C27B 1.41(2) . ? C26B H26B 0.95 . ? C26C C27C 1.46(2) . ? C26C H26C 0.95 . ? C26D C27D 1.38(3) . ? C26D H26D 0.95 . ? C26E C27E 1.40(2) . ? C26E H26E 0.95 . ? C26F C27F 1.42(2) . ? C26F H26F 0.95 . ? C27A H27A 0.95 . ? C27B H27B 0.95 . ? C27C H27C 0.95 . ? C27D H27D 0.95 . ? C27E H27E 0.95 . ? C27F H27F 0.95 . ? O35 C36 1.2297(10) . ? C38 C36 1.5048(13) . ? C38 H38A 0.98 . ? C38 H38B 0.98 . ? C38 H38C 0.98 . ? C36 C37 1.5046(15) . ? C37 H37A 0.98 . ? C37 H37B 0.98 . ? C37 H37C 0.98 . ? O46 C81 1.03(3) . ? O50 O76 1.81(5) . ? O65 C96 1.52(9) . ? O69 C94 0.90(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1B Fe1 N8A 91.5(4) . . ? N1B Fe1 N1A 92.0(4) . . ? N8A Fe1 N1A 81.3(4) . . ? N1B Fe1 N1C 90.4(4) . . ? N8A Fe1 N1C 173.5(4) . . ? N1A Fe1 N1C 92.5(4) . . ? N1B Fe1 N8B 82.0(4) . . ? N8A Fe1 N8B 95.8(3) . . ? N1A Fe1 N8B 173.2(4) . . ? N1C Fe1 N8B 90.6(4) . . ? N1B Fe1 N8C 171.9(4) . . ? N8A Fe1 N8C 96.6(4) . . ? N1A Fe1 N8C 88.6(4) . . ? N1C Fe1 N8C 81.5(4) . . ? N8B Fe1 N8C 97.8(4) . . ? N1D Fe2 N28A 93.6(3) . . ? N1D Fe2 N8D 80.8(3) . . ? N28A Fe2 N8D 173.4(3) . . ? N1D Fe2 N1E 91.5(3) . . ? N28A Fe2 N1E 93.9(3) . . ? N8D Fe2 N1E 89.8(3) . . ? N1D Fe2 N21A 90.2(3) . . ? N28A Fe2 N21A 80.7(3) . . ? N8D Fe2 N21A 95.8(3) . . ? N1E Fe2 N21A 174.4(3) . . ? N1D Fe2 N8E 171.7(3) . . ? N28A Fe2 N8E 89.9(3) . . ? N8D Fe2 N8E 96.1(3) . . ? N1E Fe2 N8E 80.7(3) . . ? N21A Fe2 N8E 97.8(3) . . ? N28C Fe3 N28F 93.3(4) . . ? N28C Fe3 N21D 89.9(5) . . ? N28F Fe3 N21D 172.6(5) . . ? N28C Fe3 N28D 93.0(5) . . ? N28F Fe3 N28D 91.4(5) . . ? N21D Fe3 N28D 81.8(5) . . ? N28C Fe3 N21F 173.2(5) . . ? N28F Fe3 N21F 81.0(4) . . ? N21D Fe3 N21F 96.2(4) . . ? N28D Fe3 N21F 90.8(5) . . ? N28C Fe3 N21C 81.1(5) . . ? N28F Fe3 N21C 89.1(5) . . ? N21D Fe3 N21C 98.0(4) . . ? N28D Fe3 N21C 174.1(5) . . ? N21F Fe3 N21C 95.1(4) . . ? N8F Fe4 N28E 174.5(5) . . ? N8F Fe4 N21B 96.3(5) . . ? N28E Fe4 N21B 88.9(4) . . ? N8F Fe4 N21E 97.0(4) . . ? N28E Fe4 N21E 80.8(4) . . ? N21B Fe4 N21E 94.8(4) . . ? N8F Fe4 N1F 82.1(5) . . ? N28E Fe4 N1F 92.9(4) . . ? N21B Fe4 N1F 174.9(4) . . ? N21E Fe4 N1F 90.3(4) . . ? N8F Fe4 N28B 90.0(4) . . ? N28E Fe4 N28B 92.6(4) . . ? N21B Fe4 N28B 80.2(4) . . ? N21E Fe4 N28B 171.8(5) . . ? N1F Fe4 N28B 94.9(5) . . ? O1AC S1A O1AB 110.9(5) . . ? O1AC S1A O1AA 113.8(5) . . ? O1AB S1A O1AA 113.7(5) . . ? O1AC S1A C11A 104.9(5) . . ? O1AB S1A C11A 105.7(5) . . ? O1AA S1A C11A 107.1(5) . . ? O1BB S1B O1BC 113.7(10) . . ? O1BB S1B O1BA 111.6(13) . . ? O1BC S1B O1BA 112.1(13) . . ? O1BB S1B C11B 107.6(9) . . ? O1BC S1B C11B 104.8(7) . . ? O1BA S1B C11B 106.4(8) . . ? O1CC S1C O1CA 121.6(10) . . ? O1CC S1C O1CB 108.9(11) . . ? O1CA S1C O1CB 105.7(8) . . ? O1CC S1C C11C 107.6(7) . . ? O1CA S1C C11C 108.6(6) . . ? O1CB S1C C11C 103.1(7) . . ? O1DA S1D O1DC 116.9(9) . . ? O1DA S1D O1DB 109.1(10) . . ? O1DC S1D O1DB 111.2(8) . . ? O1DA S1D C11D 105.2(6) . . ? O1DC S1D C11D 107.2(6) . . ? O1DB S1D C11D 106.6(8) . . ? O1EA S1E O1EC 112.0(6) . . ? O1EA S1E O1EB 112.5(6) . . ? O1EC S1E O1EB 113.6(5) . . ? O1EA S1E C11E 107.1(5) . . ? O1EC S1E C11E 104.1(6) . . ? O1EB S1E C11E 106.8(5) . . ? O1FB S1F O1FA 112.5(7) . . ? O1FB S1F O1FC 113.2(9) . . ? O1FA S1F O1FC 112.2(8) . . ? O1FB S1F C11F 106.3(7) . . ? O1FA S1F C11F 105.7(7) . . ? O1FC S1F C11F 106.3(7) . . ? O2AA S2A O2AC 113.7(5) . . ? O2AA S2A O2AB 113.9(5) . . ? O2AC S2A O2AB 110.6(5) . . ? O2AA S2A C16A 108.2(5) . . ? O2AC S2A C16A 104.4(5) . . ? O2AB S2A C16A 105.3(5) . . ? O2BB S2B O2BC 106.9(15) . . ? O2BB S2B O2BA 114.0(16) . . ? O2BC S2B O2BA 119.7(13) . . ? O2BB S2B C16B 97.4(10) . . ? O2BC S2B C16B 109.6(8) . . ? O2BA S2B C16B 106.9(8) . . ? O2CB S2C O2CA 110.4(14) . . ? O2CB S2C O2CC 110.9(15) . . ? O2CA S2C O2CC 117.0(14) . . ? O2CB S2C C16C 101.7(9) . . ? O2CA S2C C16C 108.2(7) . . ? O2CC S2C C16C 107.3(8) . . ? O2DB S2D O2DC 114.5(9) . . ? O2DB S2D O2DA 110.3(11) . . ? O2DC S2D O2DA 114.2(9) . . ? O2DB S2D C16D 105.7(7) . . ? O2DC S2D C16D 106.9(8) . . ? O2DA S2D C16D 104.2(8) . . ? O2EC S2E O2EB 114.9(6) . . ? O2EC S2E O2EA 111.5(6) . . ? O2EB S2E O2EA 113.4(6) . . ? O2EC S2E C16E 104.4(6) . . ? O2EB S2E C16E 107.2(6) . . ? O2EA S2E C16E 104.5(6) . . ? O2FB S2F O2FC 107.7(15) . . ? O2FB S2F O2FA 120.1(15) . . ? O2FC S2F O2FA 115.6(12) . . ? O2FB S2F C16F 104.5(9) . . ? O2FC S2F C16F 102.6(11) . . ? O2FA S2F C16F 104.2(10) . . ? C2A N1A C6A 116.8(11) . . ? C2A N1A Fe1 131.0(10) . . ? C6A N1A Fe1 112.2(7) . . ? C2B N1B C6B 116.7(11) . . ? C2B N1B Fe1 130.6(9) . . ? C6B N1B Fe1 112.7(8) . . ? C2C N1C C6C 117.1(12) . . ? C2C N1C Fe1 129.6(11) . . ? C6C N1C Fe1 113.2(9) . . ? C2D N1D C6D 115.9(9) . . ? C2D N1D Fe2 129.2(8) . . ? C6D N1D Fe2 114.9(6) . . ? C2E N1E C6E 116.1(8) . . ? C2E N1E Fe2 129.5(7) . . ? C6E N1E Fe2 114.2(6) . . ? C6F N1F C2F 119.9(14) . . ? C6F N1F Fe4 113.7(9) . . ? C2F N1F Fe4 126.4(11) . . ? C7A N8A C9A 116.9(9) . . ? C7A N8A Fe1 115.2(7) . . ? C9A N8A Fe1 127.9(7) . . ? C7B N8B C9B 115.9(10) . . ? C7B N8B Fe1 113.3(8) . . ? C9B N8B Fe1 130.7(8) . . ? C7C N8C C9C 117.0(11) . . ? C7C N8C Fe1 113.0(10) . . ? C9C N8C Fe1 129.8(8) . . ? C7D N8D C9D 115.9(9) . . ? C7D N8D Fe2 115.8(7) . . ? C9D N8D Fe2 128.4(6) . . ? C7E N8E C9E 117.2(9) . . ? C7E N8E Fe2 114.2(7) . . ? C9E N8E Fe2 128.6(7) . . ? C7F N8F C9F 112.9(13) . . ? C7F N8F Fe4 115.1(10) . . ? C9F N8F Fe4 132.0(10) . . ? C22A N21A C18A 115.7(8) . . ? C22A N21A Fe2 115.1(7) . . ? C18A N21A Fe2 129.2(6) . . ? C22B N21B C18B 115.8(11) . . ? C22B N21B Fe4 115.5(9) . . ? C18B N21B Fe4 128.5(7) . . ? C22C N21C C18C 119.0(11) . . ? C22C N21C Fe3 112.6(9) . . ? C18C N21C Fe3 128.2(8) . . ? C22D N21D C18D 115.6(11) . . ? C22D N21D Fe3 116.2(8) . . ? C18D N21D Fe3 128.2(8) . . ? C22E N21E C18E 114.8(10) . . ? C22E N21E Fe4 115.7(8) . . ? C18E N21E Fe4 129.3(8) . . ? C22F N21F C18F 118.7(10) . . ? C22F N21F Fe3 113.7(9) . . ? C18F N21F Fe3 127.5(8) . . ? C27A N28A C23A 118.3(9) . . ? C27A N28A Fe2 126.3(7) . . ? C23A N28A Fe2 115.4(6) . . ? C27B N28B C23B 119.2(13) . . ? C27B N28B Fe4 126.5(12) . . ? C23B N28B Fe4 114.2(9) . . ? C27C N28C C23C 114.7(13) . . ? C27C N28C Fe3 130.8(12) . . ? C23C N28C Fe3 114.5(8) . . ? C27D N28D C23D 119.2(15) . . ? C27D N28D Fe3 127.8(13) . . ? C23D N28D Fe3 113.0(8) . . ? C27E N28E C23E 113.6(11) . . ? C27E N28E Fe4 131.1(10) . . ? C23E N28E Fe4 115.2(7) . . ? C27F N28F C23F 118.6(11) . . ? C27F N28F Fe3 127.7(9) . . ? C23F N28F Fe3 113.6(8) . . ? N1A C2A C3A 125.4(14) . . ? N1A C2A H2A 117.3 . . ? C3A C2A H2A 117.3 . . ? N1B C2B C3B 123.4(13) . . ? N1B C2B H2B 118.3 . . ? C3B C2B H2B 118.3 . . ? N1C C2C C3C 121.8(17) . . ? N1C C2C H2C 119.1 . . ? C3C C2C H2C 119.1 . . ? N1D C2D C3D 123.2(11) . . ? N1D C2D H2D 118.4 . . ? C3D C2D H2D 118.4 . . ? N1E C2E C3E 123.6(10) . . ? N1E C2E H2E 118.2 . . ? C3E C2E H2E 118.2 . . ? N1F C2F C3F 118.7(17) . . ? N1F C2F H2F 120.6 . . ? C3F C2F H2F 120.6 . . ? C4A C3A C2A 117.3(13) . . ? C4A C3A H3A 121.3 . . ? C2A C3A H3A 121.3 . . ? C2B C3B C4B 119.9(13) . . ? C2B C3B H3B 120.1 . . ? C4B C3B H3B 120 . . ? C4C C3C C2C 119.3(18) . . ? C4C C3C H3C 120.3 . . ? C2C C3C H3C 120.3 . . ? C4D C3D C2D 120.1(11) . . ? C4D C3D H3D 119.9 . . ? C2D C3D H3D 119.9 . . ? C2E C3E C4E 119.1(10) . . ? C2E C3E H3E 120.4 . . ? C4E C3E H3E 120.4 . . ? C4F C3F C2F 122.3(19) . . ? C4F C3F H3F 118.8 . . ? C2F C3F H3F 118.8 . . ? C3A C4A C5A 122.7(15) . . ? C3A C4A H4A 118.6 . . ? C5A C4A H4A 118.6 . . ? C3B C4B C5B 120.8(14) . . ? C3B C4B H4B 119.6 . . ? C5B C4B H4B 119.6 . . ? C3C C4C C5C 121.5(18) . . ? C3C C4C H4C 119.3 . . ? C5C C4C H4C 119.3 . . ? C5D C4D C3D 117.6(11) . . ? C5D C4D H4D 121.2 . . ? C3D C4D H4D 121.2 . . ? C5E C4E C3E 119.5(10) . . ? C5E C4E H4E 120.3 . . ? C3E C4E H4E 120.3 . . ? C3F C4F C5F 122(2) . . ? C3F C4F H4F 119.1 . . ? C5F C4F H4F 119.1 . . ? C4A C5A C6A 117.1(14) . . ? C4A C5A H5A 121.4 . . ? C6A C5A H5A 121.4 . . ? C6B C5B C4B 115.7(13) . . ? C6B C5B H5B 122.2 . . ? C4B C5B H5B 122.2 . . ? C6C C5C C4C 113.0(18) . . ? C6C C5C H5C 123.5 . . ? C4C C5C H5C 123.5 . . ? C4D C5D C6D 118.6(11) . . ? C4D C5D H5D 120.7 . . ? C6D C5D H5D 120.7 . . ? C4E C5E C6E 118.5(10) . . ? C4E C5E H5E 120.7 . . ? C6E C5E H5E 120.7 . . ? C6F C5F C4F 113(2) . . ? C6F C5F H5F 123.6 . . ? C4F C5F H5F 123.6 . . ? N1A C6A C5A 120.5(11) . . ? N1A C6A C7A 113.9(11) . . ? C5A C6A C7A 125.6(12) . . ? C5B C6B N1B 123.3(12) . . ? C5B C6B C7B 123.1(13) . . ? N1B C6B C7B 113.6(11) . . ? N1C C6C C5C 126.7(16) . . ? N1C C6C C7C 116.2(13) . . ? C5C C6C C7C 116.9(17) . . ? N1D C6D C5D 124.6(10) . . ? N1D C6D C7D 113.2(8) . . ? C5D C6D C7D 122.2(10) . . ? N1E C6E C5E 123.1(9) . . ? N1E C6E C7E 112.7(8) . . ? C5E C6E C7E 124.1(10) . . ? N1F C6F C5F 124.1(15) . . ? N1F C6F C7F 112.5(15) . . ? C5F C6F C7F 123.4(17) . . ? N8A C7A C6A 117.4(11) . . ? N8A C7A H7A 121.3 . . ? C6A C7A H7A 121.3 . . ? N8B C7B C6B 118.4(12) . . ? N8B C7B H7B 120.8 . . ? C6B C7B H7B 120.8 . . ? N8C C7C C6C 115.6(14) . . ? N8C C7C H7C 122.2 . . ? C6C C7C H7C 122.2 . . ? N8D C7D C6D 115.2(10) . . ? N8D C7D H7D 122.4 . . ? C6D C7D H7D 122.4 . . ? N8E C7E C6E 118.1(9) . . ? N8E C7E H7E 120.9 . . ? C6E C7E H7E 120.9 . . ? N8F C7F C6F 116.5(15) . . ? N8F C7F H7F 121.8 . . ? C6F C7F H7F 121.7 . . ? C10A C9A C14A 120.4(9) . . ? C10A C9A N8A 120.1(9) . . ? C14A C9A N8A 119.4(9) . . ? C14B C9B C10B 118.6(11) . . ? C14B C9B N8B 122.2(10) . . ? C10B C9B N8B 119.1(10) . . ? C10C C9C C14C 115.9(12) . . ? C10C C9C N8C 122.4(12) . . ? C14C C9C N8C 121.6(12) . . ? C14D C9D C10D 120.1(10) . . ? C14D C9D N8D 121.7(9) . . ? C10D C9D N8D 118.2(9) . . ? C10E C9E C14E 119.3(10) . . ? C10E C9E N8E 120.3(9) . . ? C14E C9E N8E 120.3(10) . . ? C10F C9F C14F 120.8(12) . . ? C10F C9F N8F 118.5(12) . . ? C14F C9F N8F 120.5(12) . . ? C11A C10A C9A 120.7(10) . . ? C11A C10A H10A 119.7 . . ? C9A C10A H10A 119.7 . . ? C11B C10B C9B 122.4(12) . . ? C11B C10B H10B 118.8 . . ? C9B C10B H10B 118.8 . . ? C9C C10C C11C 124.1(12) . . ? C9C C10C H10C 117.9 . . ? C11C C10C H10C 117.9 . . ? C9D C10D C11D 120.2(10) . . ? C9D C10D H10D 119.9 . . ? C11D C10D H10D 119.9 . . ? C9E C10E C11E 122.1(10) . . ? C9E C10E H10E 119 . . ? C11E C10E H10E 119 . . ? C9F C10F C11F 121.5(12) . . ? C9F C10F H10F 119.3 . . ? C11F C10F H10F 119.3 . . ? C10A C11A C12A 120.5(10) . . ? C10A C11A S1A 117.5(8) . . ? C12A C11A S1A 121.9(8) . . ? C10B C11B C12B 119.2(12) . . ? C10B C11B S1B 118.9(10) . . ? C12B C11B S1B 121.8(10) . . ? C10C C11C C12C 119.0(12) . . ? C10C C11C S1C 117.6(10) . . ? C12C C11C S1C 123.4(10) . . ? C12D C11D C10D 121.0(10) . . ? C12D C11D S1D 121.4(8) . . ? C10D C11D S1D 117.0(8) . . ? C12E C11E C10E 118.3(11) . . ? C12E C11E S1E 125.9(9) . . ? C10E C11E S1E 115.7(9) . . ? C12F C11F C10F 120.0(12) . . ? C12F C11F S1F 121.8(11) . . ? C10F C11F S1F 117.9(10) . . ? C13A C12A C11A 117.9(9) . . ? C13A C12A C15A 120.0(9) . . ? C11A C12A C15A 122.0(9) . . ? C13B C12B C11B 119.4(12) . . ? C13B C12B C15B 117.2(12) . . ? C11B C12B C15B 123.4(11) . . ? C13C C12C C11C 116.9(12) . . ? C13C C12C C15C 118.6(11) . . ? C11C C12C C15C 124.2(11) . . ? C11D C12D C13D 117.0(10) . . ? C11D C12D C15D 124.5(10) . . ? C13D C12D C15D 118.5(10) . . ? C13E C12E C11E 119.1(10) . . ? C13E C12E C15E 120.9(10) . . ? C11E C12E C15E 120.0(11) . . ? C13F C12F C11F 116.0(12) . . ? C13F C12F C15F 120.2(12) . . ? C11F C12F C15F 123.8(12) . . ? C12A C13A C14A 122.4(10) . . ? C12A C13A H13A 118.8 . . ? C14A C13A H13A 118.8 . . ? C12B C13B C14B 118.4(12) . . ? C12B C13B H13B 120.8 . . ? C14B C13B H13B 120.8 . . ? C14C C13C C12C 122.7(13) . . ? C14C C13C H13C 118.7 . . ? C12C C13C H13C 118.7 . . ? C12D C13D C14D 123.9(11) . . ? C12D C13D H13D 118.1 . . ? C14D C13D H13D 118.1 . . ? C12E C13E C14E 123.2(11) . . ? C12E C13E H13E 118.4 . . ? C14E C13E H13E 118.4 . . ? C14F C13F C12F 124.1(13) . . ? C14F C13F H13F 118 . . ? C12F C13F H13F 118 . . ? C13A C14A C9A 118.0(10) . . ? C13A C14A H14A 121 . . ? C9A C14A H14A 121 . . ? C9B C14B C13B 121.9(11) . . ? C9B C14B H14B 119.1 . . ? C13B C14B H14B 119.1 . . ? C13C C14C C9C 121.0(14) . . ? C13C C14C H14C 119.5 . . ? C9C C14C H14C 119.5 . . ? C9D C14D C13D 117.8(11) . . ? C9D C14D H14D 121.1 . . ? C13D C14D H14D 121.1 . . ? C13E C14E C9E 117.9(11) . . ? C13E C14E H14E 121 . . ? C9E C14E H14E 121 . . ? C9F C14F C13F 117.1(13) . . ? C9F C14F H14F 121.5 . . ? C13F C14F H14F 121.5 . . ? C20A C15A C16A 117.1(9) . . ? C20A C15A C12A 120.9(9) . . ? C16A C15A C12A 121.8(9) . . ? C20B C15B C16B 118.8(12) . . ? C20B C15B C12B 118.8(12) . . ? C16B C15B C12B 122.2(12) . . ? C16C C15C C20C 118.7(12) . . ? C16C C15C C12C 123.4(11) . . ? C20C C15C C12C 117.9(11) . . ? C16D C15D C20D 116.8(10) . . ? C16D C15D C12D 121.0(11) . . ? C20D C15D C12D 122.1(10) . . ? C20E C15E C16E 118.0(11) . . ? C20E C15E C12E 120.8(11) . . ? C16E C15E C12E 121.2(11) . . ? C20F C15F C16F 118.3(12) . . ? C20F C15F C12F 120.0(13) . . ? C16F C15F C12F 121.8(14) . . ? C17A C16A C15A 120.3(9) . . ? C17A C16A S2A 117.0(8) . . ? C15A C16A S2A 122.6(7) . . ? C15B C16B C17B 120.7(13) . . ? C15B C16B S2B 124.7(10) . . ? C17B C16B S2B 114.7(11) . . ? C15C C16C C17C 120.9(12) . . ? C15C C16C S2C 123.9(10) . . ? C17C C16C S2C 115.2(9) . . ? C15D C16D C17D 119.7(11) . . ? C15D C16D S2D 122.6(9) . . ? C17D C16D S2D 117.3(10) . . ? C17E C16E C15E 119.8(11) . . ? C17E C16E S2E 116.6(9) . . ? C15E C16E S2E 123.6(9) . . ? C17F C16F C15F 117.9(14) . . ? C17F C16F S2F 118.1(12) . . ? C15F C16F S2F 123.9(11) . . ? C16A C17A C18A 121.2(10) . . ? C16A C17A H17A 119.4 . . ? C18A C17A H17A 119.4 . . ? C16B C17B C18B 119.7(12) . . ? C16B C17B H17B 120.2 . . ? C18B C17B H17B 120.2 . . ? C16C C17C C18C 120.8(12) . . ? C16C C17C H17C 119.6 . . ? C18C C17C H17C 119.6 . . ? C18D C17D C16D 121.8(12) . . ? C18D C17D H17D 119.1 . . ? C16D C17D H17D 119.1 . . ? C18E C17E C16E 120.0(11) . . ? C18E C17E H17E 120 . . ? C16E C17E H17E 120 . . ? C18F C17F C16F 123.6(14) . . ? C18F C17F H17F 118.2 . . ? C16F C17F H17F 118.2 . . ? C19A C18A C17A 119.6(9) . . ? C19A C18A N21A 120.9(9) . . ? C17A C18A N21A 119.4(9) . . ? C19B C18B C17B 120.1(13) . . ? C19B C18B N21B 121.3(13) . . ? C17B C18B N21B 118.6(11) . . ? C17C C18C C19C 117.6(12) . . ? C17C C18C N21C 120.9(10) . . ? C19C C18C N21C 121.5(11) . . ? C17D C18D C19D 118.3(11) . . ? C17D C18D N21D 118.9(11) . . ? C19D C18D N21D 122.8(11) . . ? C19E C18E C17E 119.5(10) . . ? C19E C18E N21E 122.3(11) . . ? C17E C18E N21E 118.2(10) . . ? C17F C18F C19F 118.3(12) . . ? C17F C18F N21F 120.6(12) . . ? C19F C18F N21F 121.1(13) . . ? C20A C19A C18A 118.3(10) . . ? C20A C19A H19A 120.9 . . ? C18A C19A H19A 120.9 . . ? C18B C19B C20B 117.4(14) . . ? C18B C19B H19B 121.3 . . ? C20B C19B H19B 121.3 . . ? C20C C19C C18C 121.0(12) . . ? C20C C19C H19C 119.5 . . ? C18C C19C H19C 119.5 . . ? C18D C19D C20D 121.4(12) . . ? C18D C19D H19D 119.3 . . ? C20D C19D H19D 119.3 . . ? C20E C19E C18E 121.4(12) . . ? C20E C19E H19E 119.3 . . ? C18E C19E H19E 119.3 . . ? C20F C19F C18F 118.4(14) . . ? C20F C19F H19F 120.8 . . ? C18F C19F H19F 120.8 . . ? C15A C20A C19A 123.4(10) . . ? C15A C20A H20A 118.3 . . ? C19A C20A H20A 118.3 . . ? C15B C20B C19B 123.2(13) . . ? C15B C20B H20B 118.4 . . ? C19B C20B H20B 118.4 . . ? C19C C20C C15C 121.0(12) . . ? C19C C20C H20C 119.5 . . ? C15C C20C H20C 119.5 . . ? C19D C20D C15D 121.6(12) . . ? C19D C20D H20D 119.2 . . ? C15D C20D H20D 119.2 . . ? C19E C20E C15E 121.2(12) . . ? C19E C20E H20E 119.4 . . ? C15E C20E H20E 119.4 . . ? C15F C20F C19F 123.5(14) . . ? C15F C20F H20F 118.3 . . ? C19F C20F H20F 118.3 . . ? N21A C22A C23A 116.4(9) . . ? N21A C22A H22A 121.8 . . ? C23A C22A H22A 121.8 . . ? N21B C22B C23B 116.2(13) . . ? N21B C22B H22B 121.9 . . ? C23B C22B H22B 121.9 . . ? N21C C22C C23C 120.8(13) . . ? N21C C22C H22C 119.6 . . ? C23C C22C H22C 119.6 . . ? N21D C22D C23D 115.3(13) . . ? N21D C22D H22D 122.4 . . ? C23D C22D H22D 122.4 . . ? N21E C22E C23E 115.4(11) . . ? N21E C22E H22E 122.3 . . ? C23E C22E H22E 122.3 . . ? N21F C22F C23F 119.4(12) . . ? N21F C22F H22F 120.3 . . ? C23F C22F H22F 120.3 . . ? N28A C23A C24A 124.5(10) . . ? N28A C23A C22A 112.3(9) . . ? C24A C23A C22A 123.3(10) . . ? N28B C23B C24B 123.9(15) . . ? N28B C23B C22B 113.6(12) . . ? C24B C23B C22B 122.4(15) . . ? N28C C23C C24C 122.6(14) . . ? N28C C23C C22C 110.9(11) . . ? C24C C23C C22C 126.5(16) . . ? C24D C23D N28D 124.9(14) . . ? C24D C23D C22D 121.4(17) . . ? N28D C23D C22D 113.6(13) . . ? C24E C23E N28E 125.7(11) . . ? C24E C23E C22E 121.7(12) . . ? N28E C23E C22E 112.6(11) . . ? C24F C23F N28F 123.3(12) . . ? C24F C23F C22F 124.5(13) . . ? N28F C23F C22F 112.2(11) . . ? C23A C24A C25A 116.8(11) . . ? C23A C24A H24A 121.6 . . ? C25A C24A H24A 121.6 . . ? C23B C24B C25B 115.6(19) . . ? C23B C24B H24B 122.2 . . ? C25B C24B H24B 122.2 . . ? C25C C24C C23C 123.3(18) . . ? C25C C24C H24C 118.4 . . ? C23C C24C H24C 118.4 . . ? C23D C24D C25D 116(2) . . ? C23D C24D H24D 121.8 . . ? C25D C24D H24D 121.8 . . ? C23E C24E C25E 114.9(13) . . ? C23E C24E H24E 122.6 . . ? C25E C24E H24E 122.5 . . ? C23F C24F C25F 121.5(15) . . ? C23F C24F H24F 119.2 . . ? C25F C24F H24F 119.2 . . ? C26A C25A C24A 120.3(11) . . ? C26A C25A H25A 119.8 . . ? C24A C25A H25A 119.8 . . ? C26B C25B C24B 119.0(15) . . ? C26B C25B H25B 120.5 . . ? C24B C25B H25B 120.5 . . ? C26C C25C C24C 114.5(16) . . ? C26C C25C H25C 122.8 . . ? C24C C25C H25C 122.8 . . ? C26D C25D C24D 115.9(18) . . ? C26D C25D H25D 122.1 . . ? C24D C25D H25D 122.1 . . ? C26E C25E C24E 123.8(14) . . ? C26E C25E H25E 118.1 . . ? C24E C25E H25E 118.1 . . ? C24F C25F C26F 115.3(15) . . ? C24F C25F H25F 122.4 . . ? C26F C25F H25F 122.4 . . ? C25A C26A C27A 119.8(10) . . ? C25A C26A H26A 120.1 . . ? C27A C26A H26A 120.1 . . ? C25B C26B C27B 117.7(18) . . ? C25B C26B H26B 121.1 . . ? C27B C26B H26B 121.1 . . ? C25C C26C C27C 122.2(18) . . ? C25C C26C H26C 118.9 . . ? C27C C26C H26C 118.9 . . ? C27D C26D C25D 123.7(16) . . ? C27D C26D H26D 118.2 . . ? C25D C26D H26D 118.2 . . ? C25E C26E C27E 116.1(15) . . ? C25E C26E H26E 121.9 . . ? C27E C26E H26E 121.9 . . ? C27F C26F C25F 118.7(14) . . ? C27F C26F H26F 120.6 . . ? C25F C26F H26F 120.6 . . ? N28A C27A C26A 120.3(10) . . ? N28A C27A H27A 119.9 . . ? C26A C27A H27A 119.9 . . ? N28B C27B C26B 124.2(18) . . ? N28B C27B H27B 117.9 . . ? C26B C27B H27B 117.9 . . ? N28C C27C C26C 122.6(18) . . ? N28C C27C H27C 118.7 . . ? C26C C27C H27C 118.7 . . ? N28D C27D C26D 119.9(19) . . ? N28D C27D H27D 120.1 . . ? C26D C27D H27D 120.1 . . ? N28E C27E C26E 125.8(15) . . ? N28E C27E H27E 117.1 . . ? C26E C27E H27E 117.1 . . ? N28F C27F C26F 122.0(14) . . ? N28F C27F H27F 119 . . ? C26F C27F H27F 119 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O35 C36 C37 121.65(11) . . ? O35 C36 C38 121.63(11) . . ? C37 C36 C38 116.72(10) . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1B Fe1 N1A C2A 88.2(13) . . . . ? N8A Fe1 N1A C2A 179.4(13) . . . . ? N1C Fe1 N1A C2A -2.3(13) . . . . ? N8B Fe1 N1A C2A 115(3) . . . . ? N8C Fe1 N1A C2A -83.8(13) . . . . ? N1B Fe1 N1A C6A -90.1(9) . . . . ? N8A Fe1 N1A C6A 1.0(8) . . . . ? N1C Fe1 N1A C6A 179.4(9) . . . . ? N8B Fe1 N1A C6A -63(3) . . . . ? N8C Fe1 N1A C6A 97.9(9) . . . . ? N8A Fe1 N1B C2B -82.3(11) . . . . ? N1A Fe1 N1B C2B -1.0(11) . . . . ? N1C Fe1 N1B C2B 91.5(11) . . . . ? N8B Fe1 N1B C2B -177.9(11) . . . . ? N8C Fe1 N1B C2B 93(3) . . . . ? N8A Fe1 N1B C6B 97.7(8) . . . . ? N1A Fe1 N1B C6B 179.0(8) . . . . ? N1C Fe1 N1B C6B -88.5(8) . . . . ? N8B Fe1 N1B C6B 2.1(8) . . . . ? N8C Fe1 N1B C6B -87(3) . . . . ? N1B Fe1 N1C C2C 1.2(14) . . . . ? N8A Fe1 N1C C2C 108(4) . . . . ? N1A Fe1 N1C C2C 93.2(14) . . . . ? N8B Fe1 N1C C2C -80.8(14) . . . . ? N8C Fe1 N1C C2C -18E1(10) . . . . ? N1B Fe1 N1C C6C -178.5(13) . . . . ? N8A Fe1 N1C C6C -72(4) . . . . ? N1A Fe1 N1C C6C -86.5(13) . . . . ? N8B Fe1 N1C C6C 99.5(13) . . . . ? N8C Fe1 N1C C6C 1.8(12) . . . . ? N28A Fe2 N1D C2D -2.8(9) . . . . ? N8D Fe2 N1D C2D -179.3(9) . . . . ? N1E Fe2 N1D C2D 91.1(9) . . . . ? N21A Fe2 N1D C2D -83.5(9) . . . . ? N8E Fe2 N1D C2D 112(2) . . . . ? N28A Fe2 N1D C6D -179.8(7) . . . . ? N8D Fe2 N1D C6D 3.7(7) . . . . ? N1E Fe2 N1D C6D -85.8(7) . . . . ? N21A Fe2 N1D C6D 99.6(7) . . . . ? N8E Fe2 N1D C6D -65(3) . . . . ? N1D Fe2 N1E C2E 0.0(9) . . . . ? N28A Fe2 N1E C2E 93.8(9) . . . . ? N8D Fe2 N1E C2E -80.8(9) . . . . ? N21A Fe2 N1E C2E 108(3) . . . . ? N8E Fe2 N1E C2E -177.0(9) . . . . ? N1D Fe2 N1E C6E 175.3(7) . . . . ? N28A Fe2 N1E C6E -91.0(7) . . . . ? N8D Fe2 N1E C6E 94.4(7) . . . . ? N21A Fe2 N1E C6E -77(3) . . . . ? N8E Fe2 N1E C6E -1.8(7) . . . . ? N8F Fe4 N1F C6F 1.5(11) . . . . ? N28E Fe4 N1F C6F 179.4(11) . . . . ? N21B Fe4 N1F C6F -71(5) . . . . ? N21E Fe4 N1F C6F 98.6(11) . . . . ? N28B Fe4 N1F C6F -87.7(11) . . . . ? N8F Fe4 N1F C2F -178.8(13) . . . . ? N28E Fe4 N1F C2F -0.9(12) . . . . ? N21B Fe4 N1F C2F 109(5) . . . . ? N21E Fe4 N1F C2F -81.8(12) . . . . ? N28B Fe4 N1F C2F 91.9(12) . . . . ? N1B Fe1 N8A C7A 89.4(8) . . . . ? N1A Fe1 N8A C7A -2.4(8) . . . . ? N1C Fe1 N8A C7A -17(4) . . . . ? N8B Fe1 N8A C7A 171.4(8) . . . . ? N8C Fe1 N8A C7A -90.0(9) . . . . ? N1B Fe1 N8A C9A -89.7(9) . . . . ? N1A Fe1 N8A C9A 178.5(9) . . . . ? N1C Fe1 N8A C9A 164(4) . . . . ? N8B Fe1 N8A C9A -7.6(9) . . . . ? N8C Fe1 N8A C9A 91.0(9) . . . . ? N1B Fe1 N8B C7B -2.3(8) . . . . ? N8A Fe1 N8B C7B -93.0(8) . . . . ? N1A Fe1 N8B C7B -29(4) . . . . ? N1C Fe1 N8B C7B 88.0(8) . . . . ? N8C Fe1 N8B C7B 169.6(8) . . . . ? N1B Fe1 N8B C9B -178.6(9) . . . . ? N8A Fe1 N8B C9B 90.8(9) . . . . ? N1A Fe1 N8B C9B 154(3) . . . . ? N1C Fe1 N8B C9B -88.2(9) . . . . ? N8C Fe1 N8B C9B -6.7(9) . . . . ? N1B Fe1 N8C C7C -7(4) . . . . ? N8A Fe1 N8C C7C 169.0(10) . . . . ? N1A Fe1 N8C C7C 87.9(11) . . . . ? N1C Fe1 N8C C7C -4.8(11) . . . . ? N8B Fe1 N8C C7C -94.2(11) . . . . ? N1B Fe1 N8C C9C 18E1(10) . . . . ? N8A Fe1 N8C C9C -7.1(11) . . . . ? N1A Fe1 N8C C9C -88.2(11) . . . . ? N1C Fe1 N8C C9C 18E1(10) . . . . ? N8B Fe1 N8C C9C 89.7(11) . . . . ? N1D Fe2 N8D C7D -3.0(7) . . . . ? N28A Fe2 N8D C7D -35(3) . . . . ? N1E Fe2 N8D C7D 88.6(7) . . . . ? N21A Fe2 N8D C7D -92.3(7) . . . . ? N8E Fe2 N8D C7D 169.2(7) . . . . ? N1D Fe2 N8D C9D 177.6(8) . . . . ? N28A Fe2 N8D C9D 145(3) . . . . ? N1E Fe2 N8D C9D -90.8(8) . . . . ? N21A Fe2 N8D C9D 88.4(8) . . . . ? N8E Fe2 N8D C9D -10.1(8) . . . . ? N1D Fe2 N8E C7E -20(3) . . . . ? N28A Fe2 N8E C7E 94.5(8) . . . . ? N8D Fe2 N8E C7E -88.3(7) . . . . ? N1E Fe2 N8E C7E 0.5(7) . . . . ? N21A Fe2 N8E C7E 175.0(7) . . . . ? N1D Fe2 N8E C9E 159(2) . . . . ? N28A Fe2 N8E C9E -86.4(8) . . . . ? N8D Fe2 N8E C9E 90.8(8) . . . . ? N1E Fe2 N8E C9E 18E1(10) . . . . ? N21A Fe2 N8E C9E -5.9(8) . . . . ? N28E Fe4 N8F C7F -26(5) . . . . ? N21B Fe4 N8F C7F 171.8(10) . . . . ? N21E Fe4 N8F C7F -92.6(11) . . . . ? N1F Fe4 N8F C7F -3.3(10) . . . . ? N28B Fe4 N8F C7F 91.7(11) . . . . ? N28E Fe4 N8F C9F 155(4) . . . . ? N21B Fe4 N8F C9F -7.0(11) . . . . ? N21E Fe4 N8F C9F 88.6(11) . . . . ? N1F Fe4 N8F C9F 178.0(11) . . . . ? N28B Fe4 N8F C9F -87.1(11) . . . . ? N1D Fe2 N21A C22A 90.4(8) . . . . ? N28A Fe2 N21A C22A -3.2(7) . . . . ? N8D Fe2 N21A C22A 171.2(7) . . . . ? N1E Fe2 N21A C22A -17(4) . . . . ? N8E Fe2 N21A C22A -91.8(8) . . . . ? N1D Fe2 N21A C18A -89.2(8) . . . . ? N28A Fe2 N21A C18A 177.1(8) . . . . ? N8D Fe2 N21A C18A -8.4(8) . . . . ? N1E Fe2 N21A C18A 163(3) . . . . ? N8E Fe2 N21A C18A 88.6(8) . . . . ? N8F Fe4 N21B C22B -93.2(11) . . . . ? N28E Fe4 N21B C22B 88.5(11) . . . . ? N21E Fe4 N21B C22B 169.2(11) . . . . ? N1F Fe4 N21B C22B -21(6) . . . . ? N28B Fe4 N21B C22B -4.3(11) . . . . ? N8F Fe4 N21B C18B 91.6(11) . . . . ? N28E Fe4 N21B C18B -86.7(11) . . . . ? N21E Fe4 N21B C18B -6.0(11) . . . . ? N1F Fe4 N21B C18B 164(5) . . . . ? N28B Fe4 N21B C18B -18E1(10) . . . . ? N28C Fe3 N21C C22C -3.1(9) . . . . ? N28F Fe3 N21C C22C 90.5(9) . . . . ? N21D Fe3 N21C C22C -91.7(9) . . . . ? N28D Fe3 N21C C22C -4(5) . . . . ? N21F Fe3 N21C C22C 171.3(9) . . . . ? N28C Fe3 N21C C18C -177.6(10) . . . . ? N28F Fe3 N21C C18C -84.0(10) . . . . ? N21D Fe3 N21C C18C 93.8(10) . . . . ? N28D Fe3 N21C C18C -18E1(10) . . . . ? N21F Fe3 N21C C18C -3.2(10) . . . . ? N28C Fe3 N21D C22D 92.9(11) . . . . ? N28F Fe3 N21D C22D -23(4) . . . . ? N28D Fe3 N21D C22D -0.1(11) . . . . ? N21F Fe3 N21D C22D -90.0(11) . . . . ? N21C Fe3 N21D C22D 173.9(10) . . . . ? N28C Fe3 N21D C18D -86.9(10) . . . . ? N28F Fe3 N21D C18D 157(3) . . . . ? N28D Fe3 N21D C18D -18E1(10) . . . . ? N21F Fe3 N21D C18D 90.2(10) . . . . ? N21C Fe3 N21D C18D -5.9(11) . . . . ? N8F Fe4 N21E C22E 177.0(9) . . . . ? N28E Fe4 N21E C22E 2.1(9) . . . . ? N21B Fe4 N21E C22E -86.0(10) . . . . ? N1F Fe4 N21E C22E 94.9(10) . . . . ? N28B Fe4 N21E C22E -35(3) . . . . ? N8F Fe4 N21E C18E -7.9(10) . . . . ? N28E Fe4 N21E C18E 177.2(10) . . . . ? N21B Fe4 N21E C18E 89.1(10) . . . . ? N1F Fe4 N21E C18E -90.0(10) . . . . ? N28B Fe4 N21E C18E 140(3) . . . . ? N28C Fe3 N21F C22F -33(4) . . . . ? N28F Fe3 N21F C22F 0.3(10) . . . . ? N21D Fe3 N21F C22F 173.4(10) . . . . ? N28D Fe3 N21F C22F 91.5(11) . . . . ? N21C Fe3 N21F C22F -88.0(10) . . . . ? N28C Fe3 N21F C18F 148(3) . . . . ? N28F Fe3 N21F C18F -178.9(11) . . . . ? N21D Fe3 N21F C18F -5.8(11) . . . . ? N28D Fe3 N21F C18F -87.7(11) . . . . ? N21C Fe3 N21F C18F 92.8(11) . . . . ? N1D Fe2 N28A C27A 93.3(8) . . . . ? N8D Fe2 N28A C27A 125(3) . . . . ? N1E Fe2 N28A C27A 1.5(9) . . . . ? N21A Fe2 N28A C27A -177.1(9) . . . . ? N8E Fe2 N28A C27A -79.2(8) . . . . ? N1D Fe2 N28A C23A -87.7(7) . . . . ? N8D Fe2 N28A C23A -56(3) . . . . ? N1E Fe2 N28A C23A -179.5(7) . . . . ? N21A Fe2 N28A C23A 1.9(7) . . . . ? N8E Fe2 N28A C23A 99.8(7) . . . . ? N8F Fe4 N28B C27B -80.0(12) . . . . ? N28E Fe4 N28B C27B 95.1(12) . . . . ? N21B Fe4 N28B C27B -176.5(13) . . . . ? N21E Fe4 N28B C27B 131(3) . . . . ? N1F Fe4 N28B C27B 2.0(12) . . . . ? N8F Fe4 N28B C23B 97.9(11) . . . . ? N28E Fe4 N28B C23B -87.0(11) . . . . ? N21B Fe4 N28B C23B 1.4(11) . . . . ? N21E Fe4 N28B C23B -51(3) . . . . ? N1F Fe4 N28B C23B 18E1(10) . . . . ? N28F Fe3 N28C C27C 93.5(13) . . . . ? N21D Fe3 N28C C27C -79.9(13) . . . . ? N28D Fe3 N28C C27C 1.9(13) . . . . ? N21F Fe3 N28C C27C 126(4) . . . . ? N21C Fe3 N28C C27C -178.0(13) . . . . ? N28F Fe3 N28C C23C -84.4(10) . . . . ? N21D Fe3 N28C C23C 102.3(10) . . . . ? N28D Fe3 N28C C23C -175.9(10) . . . . ? N21F Fe3 N28C C23C -52(4) . . . . ? N21C Fe3 N28C C23C 4.2(9) . . . . ? N28C Fe3 N28D C27D 90.2(14) . . . . ? N28F Fe3 N28D C27D -3.2(15) . . . . ? N21D Fe3 N28D C27D 18E1(10) . . . . ? N21F Fe3 N28D C27D -84.2(14) . . . . ? N21C Fe3 N28D C27D 91(5) . . . . ? N28C Fe3 N28D C23D -87.8(12) . . . . ? N28F Fe3 N28D C23D 178.7(11) . . . . ? N21D Fe3 N28D C23D 1.6(11) . . . . ? N21F Fe3 N28D C23D 97.8(11) . . . . ? N21C Fe3 N28D C23D -87(5) . . . . ? N8F Fe4 N28E C27E 110(4) . . . . ? N21B Fe4 N28E C27E -87.9(14) . . . . ? N21E Fe4 N28E C27E 177.1(14) . . . . ? N1F Fe4 N28E C27E 87.3(14) . . . . ? N28B Fe4 N28E C27E -7.8(14) . . . . ? N8F Fe4 N28E C23E -66(5) . . . . ? N21B Fe4 N28E C23E 96.4(9) . . . . ? N21E Fe4 N28E C23E 1.4(9) . . . . ? N1F Fe4 N28E C23E -88.5(9) . . . . ? N28B Fe4 N28E C23E 176.5(9) . . . . ? N28C Fe3 N28F C27F -2.6(14) . . . . ? N21D Fe3 N28F C27F 113(3) . . . . ? N28D Fe3 N28F C27F 90.5(14) . . . . ? N21F Fe3 N28F C27F -179.0(14) . . . . ? N21C Fe3 N28F C27F -83.6(14) . . . . ? N28C Fe3 N28F C23F 176.4(11) . . . . ? N21D Fe3 N28F C23F -68(4) . . . . ? N28D Fe3 N28F C23F -90.5(11) . . . . ? N21F Fe3 N28F C23F 0.1(11) . . . . ? N21C Fe3 N28F C23F 95.4(11) . . . . ? C6A N1A C2A C3A -2(2) . . . . ? Fe1 N1A C2A C3A 179.6(12) . . . . ? C6B N1B C2B C3B 4.3(18) . . . . ? Fe1 N1B C2B C3B -175.7(10) . . . . ? C6C N1C C2C C3C 1(3) . . . . ? Fe1 N1C C2C C3C -178.6(13) . . . . ? C6D N1D C2D C3D -0.3(15) . . . . ? Fe2 N1D C2D C3D -177.3(8) . . . . ? C6E N1E C2E C3E 0.2(14) . . . . ? Fe2 N1E C2E C3E 175.4(8) . . . . ? C6F N1F C2F C3F 0(2) . . . . ? Fe4 N1F C2F C3F -179.3(13) . . . . ? N1A C2A C3A C4A 3(3) . . . . ? N1B C2B C3B C4B -4(2) . . . . ? N1C C2C C3C C4C -5(3) . . . . ? N1D C2D C3D C4D 0.5(17) . . . . ? N1E C2E C3E C4E -1.1(16) . . . . ? N1F C2F C3F C4F 2(4) . . . . ? C2A C3A C4A C5A -2(2) . . . . ? C2B C3B C4B C5B 3(2) . . . . ? C2C C3C C4C C5C 2(4) . . . . ? C2D C3D C4D C5D 0.2(17) . . . . ? C2E C3E C4E C5E 1.4(17) . . . . ? C2F C3F C4F C5F -5(5) . . . . ? C3A C4A C5A C6A 0(2) . . . . ? C3B C4B C5B C6B -3(2) . . . . ? C3C C4C C5C C6C 4(4) . . . . ? C3D C4D C5D C6D -1.0(16) . . . . ? C3E C4E C5E C6E -0.9(17) . . . . ? C3F C4F C5F C6F 7(4) . . . . ? C2A N1A C6A C5A 0.1(18) . . . . ? Fe1 N1A C6A C5A 178.7(10) . . . . ? C2A N1A C6A C7A -178.3(12) . . . . ? Fe1 N1A C6A C7A 0.3(13) . . . . ? C4A C5A C6A N1A 1(2) . . . . ? C4A C5A C6A C7A 179.0(13) . . . . ? C4B C5B C6B N1B 4.0(18) . . . . ? C4B C5B C6B C7B -179.2(12) . . . . ? C2B N1B C6B C5B -4.6(17) . . . . ? Fe1 N1B C6B C5B 175.4(9) . . . . ? C2B N1B C6B C7B 178.3(10) . . . . ? Fe1 N1B C6B C7B -1.7(13) . . . . ? C2C N1C C6C C5C 6(3) . . . . ? Fe1 N1C C6C C5C -174.2(19) . . . . ? C2C N1C C6C C7C -178.5(15) . . . . ? Fe1 N1C C6C C7C 1(2) . . . . ? C4C C5C C6C N1C -9(4) . . . . ? C4C C5C C6C C7C 176(2) . . . . ? C2D N1D C6D C5D -0.6(14) . . . . ? Fe2 N1D C6D C5D 176.8(8) . . . . ? C2D N1D C6D C7D 178.8(8) . . . . ? Fe2 N1D C6D C7D -3.8(10) . . . . ? C4D C5D C6D N1D 1.2(16) . . . . ? C4D C5D C6D C7D -178.1(10) . . . . ? C2E N1E C6E C5E 0.4(15) . . . . ? Fe2 N1E C6E C5E -175.5(9) . . . . ? C2E N1E C6E C7E 178.5(9) . . . . ? Fe2 N1E C6E C7E 2.6(11) . . . . ? C4E C5E C6E N1E -0.1(17) . . . . ? C4E C5E C6E C7E -178.0(11) . . . . ? C2F N1F C6F C5F 2(3) . . . . ? Fe4 N1F C6F C5F -178.8(16) . . . . ? C2F N1F C6F C7F -179.5(13) . . . . ? Fe4 N1F C6F C7F 0.2(17) . . . . ? C4F C5F C6F N1F -5(3) . . . . ? C4F C5F C6F C7F 176.5(19) . . . . ? C9A N8A C7A C6A -177.5(10) . . . . ? Fe1 N8A C7A C6A 3.3(13) . . . . ? N1A C6A C7A N8A -2.4(16) . . . . ? C5A C6A C7A N8A 179.3(12) . . . . ? C9B N8B C7B C6B 178.9(10) . . . . ? Fe1 N8B C7B C6B 2.0(13) . . . . ? C5B C6B C7B N8B -177.3(11) . . . . ? N1B C6B C7B N8B -0.2(16) . . . . ? C9C N8C C7C C6C -176.7(14) . . . . ? Fe1 N8C C7C C6C 6.7(18) . . . . ? N1C C6C C7C N8C -5(2) . . . . ? C5C C6C C7C N8C 170.5(18) . . . . ? C9D N8D C7D C6D -178.8(8) . . . . ? Fe2 N8D C7D C6D 1.8(11) . . . . ? N1D C6D C7D N8D 1.3(12) . . . . ? C5D C6D C7D N8D -179.3(9) . . . . ? C9E N8E C7E C6E -178.4(9) . . . . ? Fe2 N8E C7E C6E 0.8(12) . . . . ? N1E C6E C7E N8E -2.3(14) . . . . ? C5E C6E C7E N8E 175.8(10) . . . . ? C9F N8F C7F C6F -176.7(12) . . . . ? Fe4 N8F C7F C6F 4.3(18) . . . . ? N1F C6F C7F N8F -3(2) . . . . ? C5F C6F C7F N8F 176.0(18) . . . . ? C7A N8A C9A C10A -114.1(11) . . . . ? Fe1 N8A C9A C10A 64.9(12) . . . . ? C7A N8A C9A C14A 63.7(14) . . . . ? Fe1 N8A C9A C14A -117.3(10) . . . . ? C7B N8B C9B C14B 56.4(15) . . . . ? Fe1 N8B C9B C14B -127.4(11) . . . . ? C7B N8B C9B C10B -120.9(12) . . . . ? Fe1 N8B C9B C10B 55.3(14) . . . . ? C7C N8C C9C C10C -117.4(15) . . . . ? Fe1 N8C C9C C10C 58.6(16) . . . . ? C7C N8C C9C C14C 59.5(18) . . . . ? Fe1 N8C C9C C14C -124.5(13) . . . . ? C7D N8D C9D C14D 70.1(13) . . . . ? Fe2 N8D C9D C14D -110.6(11) . . . . ? C7D N8D C9D C10D -110.6(11) . . . . ? Fe2 N8D C9D C10D 68.8(12) . . . . ? C7E N8E C9E C10E -122.6(11) . . . . ? Fe2 N8E C9E C10E 58.4(13) . . . . ? C7E N8E C9E C14E 60.7(14) . . . . ? Fe2 N8E C9E C14E -118.4(10) . . . . ? C7F N8F C9F C10F -120.6(16) . . . . ? Fe4 N8F C9F C10F 58.2(17) . . . . ? C7F N8F C9F C14F 64.0(17) . . . . ? Fe4 N8F C9F C14F -117.2(14) . . . . ? C14A C9A C10A C11A -0.6(15) . . . . ? N8A C9A C10A C11A 177.3(9) . . . . ? C14B C9B C10B C11B -2(2) . . . . ? N8B C9B C10B C11B 175.7(12) . . . . ? C14C C9C C10C C11C 3.0(19) . . . . ? N8C C9C C10C C11C -180.0(11) . . . . ? C14D C9D C10D C11D -2.7(17) . . . . ? N8D C9D C10D C11D 178.0(10) . . . . ? C14E C9E C10E C11E -3.4(16) . . . . ? N8E C9E C10E C11E 179.8(9) . . . . ? C14F C9F C10F C11F -2(2) . . . . ? N8F C9F C10F C11F -177.0(13) . . . . ? C9A C10A C11A C12A -1.3(15) . . . . ? C9A C10A C11A S1A 174.3(8) . . . . ? O1AC S1A C11A C10A 13.7(9) . . . . ? O1AB S1A C11A C10A -103.6(8) . . . . ? O1AA S1A C11A C10A 134.9(8) . . . . ? O1AC S1A C11A C12A -170.8(8) . . . . ? O1AB S1A C11A C12A 71.9(9) . . . . ? O1AA S1A C11A C12A -49.6(9) . . . . ? C9B C10B C11B C12B -2(2) . . . . ? C9B C10B C11B S1B 173.9(10) . . . . ? O1BB S1B C11B C10B 136.2(14) . . . . ? O1BC S1B C11B C10B 14.9(16) . . . . ? O1BA S1B C11B C10B -104.1(16) . . . . ? O1BB S1B C11B C12B -48.2(16) . . . . ? O1BC S1B C11B C12B -169.6(13) . . . . ? O1BA S1B C11B C12B 71.5(16) . . . . ? C9C C10C C11C C12C -8.0(19) . . . . ? C9C C10C C11C S1C 173.1(10) . . . . ? O1CC S1C C11C C10C 9.2(14) . . . . ? O1CA S1C C11C C10C 142.5(10) . . . . ? O1CB S1C C11C C10C -105.7(11) . . . . ? O1CC S1C C11C C12C -169.7(13) . . . . ? O1CA S1C C11C C12C -36.3(13) . . . . ? O1CB S1C C11C C12C 75.4(12) . . . . ? C9D C10D C11D C12D -0.7(17) . . . . ? C9D C10D C11D S1D 170.5(9) . . . . ? O1DA S1D C11D C12D -172.0(12) . . . . ? O1DC S1D C11D C12D -46.9(13) . . . . ? O1DB S1D C11D C12D 72.2(12) . . . . ? O1DA S1D C11D C10D 16.9(13) . . . . ? O1DC S1D C11D C10D 142.0(10) . . . . ? O1DB S1D C11D C10D -98.9(11) . . . . ? C9E C10E C11E C12E -0.6(16) . . . . ? C9E C10E C11E S1E 175.4(8) . . . . ? O1EA S1E C11E C12E -171.8(10) . . . . ? O1EC S1E C11E C12E 69.4(11) . . . . ? O1EB S1E C11E C12E -51.1(12) . . . . ? O1EA S1E C11E C10E 12.5(10) . . . . ? O1EC S1E C11E C10E -106.3(8) . . . . ? O1EB S1E C11E C10E 133.3(8) . . . . ? C9F C10F C11F C12F -4(2) . . . . ? C9F C10F C11F S1F 169.7(12) . . . . ? O1FB S1F C11F C12F -47.9(15) . . . . ? O1FA S1F C11F C12F -167.6(13) . . . . ? O1FC S1F C11F C12F 73.0(15) . . . . ? O1FB S1F C11F C10F 138.8(13) . . . . ? O1FA S1F C11F C10F 19.0(14) . . . . ? O1FC S1F C11F C10F -100.3(13) . . . . ? C10A C11A C12A C13A 3.8(15) . . . . ? S1A C11A C12A C13A -171.6(8) . . . . ? C10A C11A C12A C15A -179.8(9) . . . . ? S1A C11A C12A C15A 4.8(14) . . . . ? C10B C11B C12B C13B 3(2) . . . . ? S1B C11B C12B C13B -172.1(11) . . . . ? C10B C11B C12B C15B -18E1(10) . . . . ? S1B C11B C12B C15B 5.1(19) . . . . ? C10C C11C C12C C13C 7.1(18) . . . . ? S1C C11C C12C C13C -174.1(10) . . . . ? C10C C11C C12C C15C 180.0(11) . . . . ? S1C C11C C12C C15C -1.2(17) . . . . ? C10D C11D C12D C13D 2.9(18) . . . . ? S1D C11D C12D C13D -167.8(10) . . . . ? C10D C11D C12D C15D -178.1(11) . . . . ? S1D C11D C12D C15D 11.1(17) . . . . ? C10E C11E C12E C13E 2.4(17) . . . . ? S1E C11E C12E C13E -173.2(10) . . . . ? C10E C11E C12E C15E -175.7(10) . . . . ? S1E C11E C12E C15E 8.8(17) . . . . ? C10F C11F C12F C13F 3(2) . . . . ? S1F C11F C12F C13F -169.7(12) . . . . ? C10F C11F C12F C15F -175.5(15) . . . . ? S1F C11F C12F C15F 11(2) . . . . ? C11A C12A C13A C14A -4.5(17) . . . . ? C15A C12A C13A C14A 179.0(10) . . . . ? C11B C12B C13B C14B -2(2) . . . . ? C15B C12B C13B C14B -18E1(10) . . . . ? C11C C12C C13C C14C -2(2) . . . . ? C15C C12C C13C C14C -175.1(14) . . . . ? C11D C12D C13D C14D -2(2) . . . . ? C15D C12D C13D C14D 18E1(10) . . . . ? C11E C12E C13E C14E 0(2) . . . . ? C15E C12E C13E C14E 177.9(12) . . . . ? C11F C12F C13F C14F 2(2) . . . . ? C15F C12F C13F C14F -179.0(16) . . . . ? C12A C13A C14A C9A 2.7(17) . . . . ? C10A C9A C14A C13A 0.0(16) . . . . ? N8A C9A C14A C13A -177.9(10) . . . . ? C10B C9B C14B C13B 4(2) . . . . ? N8B C9B C14B C13B -173.8(12) . . . . ? C12B C13B C14B C9B -2(2) . . . . ? C12C C13C C14C C9C -3(2) . . . . ? C10C C9C C14C C13C 3(2) . . . . ? N8C C9C C14C C13C -174.5(13) . . . . ? C10D C9D C14D C13D 3.5(18) . . . . ? N8D C9D C14D C13D -177.2(11) . . . . ? C12D C13D C14D C9D -1(2) . . . . ? C12E C13E C14E C9E -4(2) . . . . ? C10E C9E C14E C13E 5.5(18) . . . . ? N8E C9E C14E C13E -177.7(11) . . . . ? C10F C9F C14F C13F 7(2) . . . . ? N8F C9F C14F C13F -178.0(14) . . . . ? C12F C13F C14F C9F -7(3) . . . . ? C13A C12A C15A C20A 99.2(14) . . . . ? C11A C12A C15A C20A -77.2(14) . . . . ? C13A C12A C15A C16A -85.1(13) . . . . ? C11A C12A C15A C16A 98.5(13) . . . . ? C13B C12B C15B C20B 93.6(17) . . . . ? C11B C12B C15B C20B -83.6(17) . . . . ? C13B C12B C15B C16B -90.7(16) . . . . ? C11B C12B C15B C16B 92.1(17) . . . . ? C13C C12C C15C C16C -91.2(17) . . . . ? C11C C12C C15C C16C 96.0(16) . . . . ? C13C C12C C15C C20C 90.4(16) . . . . ? C11C C12C C15C C20C -82.4(16) . . . . ? C11D C12D C15D C16D 95.4(15) . . . . ? C13D C12D C15D C16D -85.7(16) . . . . ? C11D C12D C15D C20D -82.7(17) . . . . ? C13D C12D C15D C20D 96.2(16) . . . . ? C13E C12E C15E C20E 104.6(16) . . . . ? C11E C12E C15E C20E -77.3(15) . . . . ? C13E C12E C15E C16E -76.4(15) . . . . ? C11E C12E C15E C16E 101.7(14) . . . . ? C13F C12F C15F C20F 98.0(18) . . . . ? C11F C12F C15F C20F -83.0(18) . . . . ? C13F C12F C15F C16F -82.4(18) . . . . ? C11F C12F C15F C16F 96.5(19) . . . . ? C20A C15A C16A C17A 2.3(15) . . . . ? C12A C15A C16A C17A -173.6(9) . . . . ? C20A C15A C16A S2A -173.4(9) . . . . ? C12A C15A C16A S2A 10.7(14) . . . . ? O2AA S2A C16A C17A 123.9(8) . . . . ? O2AC S2A C16A C17A -114.7(8) . . . . ? O2AB S2A C16A C17A 1.8(9) . . . . ? O2AA S2A C16A C15A -60.3(9) . . . . ? O2AC S2A C16A C15A 61.1(9) . . . . ? O2AB S2A C16A C15A 177.6(8) . . . . ? C20B C15B C16B C17B 3(2) . . . . ? C12B C15B C16B C17B -173.0(12) . . . . ? C20B C15B C16B S2B -177.5(11) . . . . ? C12B C15B C16B S2B 6.9(19) . . . . ? O2BB S2B C16B C15B 83.0(18) . . . . ? O2BC S2B C16B C15B -27.9(17) . . . . ? O2BA S2B C16B C15B -159.1(16) . . . . ? O2BB S2B C16B C17B -97.1(16) . . . . ? O2BC S2B C16B C17B 152.0(13) . . . . ? O2BA S2B C16B C17B 20.8(17) . . . . ? C20C C15C C16C C17C 0(2) . . . . ? C12C C15C C16C C17C -178.6(12) . . . . ? C20C C15C C16C S2C -178.8(10) . . . . ? C12C C15C C16C S2C 2.8(19) . . . . ? O2CB S2C C16C C15C 70.0(16) . . . . ? O2CA S2C C16C C15C -46.4(17) . . . . ? O2CC S2C C16C C15C -173.5(17) . . . . ? O2CB S2C C16C C17C -108.6(14) . . . . ? O2CA S2C C16C C17C 135.0(15) . . . . ? O2CC S2C C16C C17C 7.9(18) . . . . ? C20D C15D C16D C17D 3.2(18) . . . . ? C12D C15D C16D C17D -174.9(11) . . . . ? C20D C15D C16D S2D -170.0(10) . . . . ? C12D C15D C16D S2D 11.8(17) . . . . ? O2DB S2D C16D C15D -175.6(13) . . . . ? O2DC S2D C16D C15D -53.2(14) . . . . ? O2DA S2D C16D C15D 68.1(13) . . . . ? O2DB S2D C16D C17D 11.0(14) . . . . ? O2DC S2D C16D C17D 133.4(11) . . . . ? O2DA S2D C16D C17D -105.3(12) . . . . ? C20E C15E C16E C17E 2.1(16) . . . . ? C12E C15E C16E C17E -177.0(10) . . . . ? C20E C15E C16E S2E -177.3(9) . . . . ? C12E C15E C16E S2E 3.7(15) . . . . ? O2EC S2E C16E C17E -110.1(9) . . . . ? O2EB S2E C16E C17E 127.6(9) . . . . ? O2EA S2E C16E C17E 7.0(10) . . . . ? O2EC S2E C16E C15E 69.2(11) . . . . ? O2EB S2E C16E C15E -53.0(11) . . . . ? O2EA S2E C16E C15E -173.6(10) . . . . ? C20F C15F C16F C17F -1(2) . . . . ? C12F C15F C16F C17F 179.7(13) . . . . ? C20F C15F C16F S2F -176.9(12) . . . . ? C12F C15F C16F S2F 4(2) . . . . ? O2FB S2F C16F C17F 4(2) . . . . ? O2FC S2F C16F C17F -108.1(15) . . . . ? O2FA S2F C16F C17F 131.1(14) . . . . ? O2FB S2F C16F C15F -179.7(18) . . . . ? O2FC S2F C16F C15F 68.0(17) . . . . ? O2FA S2F C16F C15F -52.8(17) . . . . ? C15A C16A C17A C18A -2.2(15) . . . . ? S2A C16A C17A C18A 173.8(8) . . . . ? C15B C16B C17B C18B 1(2) . . . . ? S2B C16B C17B C18B -179.3(9) . . . . ? C15C C16C C17C C18C 1(2) . . . . ? S2C C16C C17C C18C 18E1(10) . . . . ? C15D C16D C17D C18D -3(2) . . . . ? S2D C16D C17D C18D 170.3(11) . . . . ? C15E C16E C17E C18E -0.6(16) . . . . ? S2E C16E C17E C18E 178.8(8) . . . . ? C15F C16F C17F C18F 2(2) . . . . ? S2F C16F C17F C18F 178.2(12) . . . . ? C16A C17A C18A C19A -0.1(15) . . . . ? C16A C17A C18A N21A 177.3(9) . . . . ? C22A N21A C18A C19A 60.9(13) . . . . ? Fe2 N21A C18A C19A -119.4(10) . . . . ? C22A N21A C18A C17A -116.5(11) . . . . ? Fe2 N21A C18A C17A 63.2(12) . . . . ? C16B C17B C18B C19B -3.4(19) . . . . ? C16B C17B C18B N21B 178.5(11) . . . . ? C22B N21B C18B C19B 80.1(17) . . . . ? Fe4 N21B C18B C19B -104.7(13) . . . . ? C22B N21B C18B C17B -101.9(14) . . . . ? Fe4 N21B C18B C17B 73.3(14) . . . . ? C16C C17C C18C C19C -1.7(19) . . . . ? C16C C17C C18C N21C 175.8(12) . . . . ? C22C N21C C18C C17C -102.2(14) . . . . ? Fe3 N21C C18C C17C 72.0(15) . . . . ? C22C N21C C18C C19C 75.3(15) . . . . ? Fe3 N21C C18C C19C -110.5(12) . . . . ? C16D C17D C18D C19D -1(2) . . . . ? C16D C17D C18D N21D 178.3(11) . . . . ? C22D N21D C18D C17D -119.6(14) . . . . ? Fe3 N21D C18D C17D 60.2(15) . . . . ? C22D N21D C18D C19D 59.3(18) . . . . ? Fe3 N21D C18D C19D -120.9(13) . . . . ? C16E C17E C18E C19E -2.3(17) . . . . ? C16E C17E C18E N21E 175.9(9) . . . . ? C22E N21E C18E C19E 55.3(15) . . . . ? Fe4 N21E C18E C19E -119.8(12) . . . . ? C22E N21E C18E C17E -122.8(12) . . . . ? Fe4 N21E C18E C17E 62.1(13) . . . . ? C16F C17F C18F C19F -3(2) . . . . ? C16F C17F C18F N21F 175.0(13) . . . . ? C22F N21F C18F C17F -112.0(15) . . . . ? Fe3 N21F C18F C17F 67.1(15) . . . . ? C22F N21F C18F C19F 66.1(16) . . . . ? Fe3 N21F C18F C19F -114.7(12) . . . . ? C17A C18A C19A C20A 2.1(16) . . . . ? N21A C18A C19A C20A -175.2(10) . . . . ? C17B C18B C19B C20B 3(2) . . . . ? N21B C18B C19B C20B -179.2(11) . . . . ? C17C C18C C19C C20C 2.0(19) . . . . ? N21C C18C C19C C20C -175.5(12) . . . . ? C17D C18D C19D C20D 5(2) . . . . ? N21D C18D C19D C20D -174.2(14) . . . . ? C17E C18E C19E C20E 3.7(18) . . . . ? N21E C18E C19E C20E -174.4(11) . . . . ? C17F C18F C19F C20F 3.5(18) . . . . ? N21F C18F C19F C20F -174.7(11) . . . . ? C16A C15A C20A C19A -0.2(17) . . . . ? C12A C15A C20A C19A 175.7(10) . . . . ? C18A C19A C20A C15A -2.0(18) . . . . ? C16B C15B C20B C19B -3(2) . . . . ? C12B C15B C20B C19B 172.5(13) . . . . ? C18B C19B C20B C15B 1(2) . . . . ? C18C C19C C20C C15C -1(2) . . . . ? C16C C15C C20C C19C 1(2) . . . . ? C12C C15C C20C C19C 18E1(10) . . . . ? C18D C19D C20D C15D -5(2) . . . . ? C16D C15D C20D C19D 1(2) . . . . ? C12D C15D C20D C19D 178.8(14) . . . . ? C18E C19E C20E C15E -2(2) . . . . ? C16E C15E C20E C19E -0.8(19) . . . . ? C12E C15E C20E C19E 178.3(11) . . . . ? C16F C15F C20F C19F 1(2) . . . . ? C12F C15F C20F C19F -179.2(12) . . . . ? C18F C19F C20F C15F -3(2) . . . . ? C18A N21A C22A C23A -176.4(9) . . . . ? Fe2 N21A C22A C23A 3.9(12) . . . . ? C18B N21B C22B C23B -177.9(12) . . . . ? Fe4 N21B C22B C23B 6.3(17) . . . . ? C18C N21C C22C C23C 176.5(11) . . . . ? Fe3 N21C C22C C23C 1.5(15) . . . . ? C18D N21D C22D C23D 178.6(12) . . . . ? Fe3 N21D C22D C23D -1.3(17) . . . . ? C18E N21E C22E C23E 179.2(10) . . . . ? Fe4 N21E C22E C23E -5.0(15) . . . . ? C18F N21F C22F C23F 178.7(13) . . . . ? Fe3 N21F C22F C23F -0.6(18) . . . . ? C27A N28A C23A C24A -0.2(16) . . . . ? Fe2 N28A C23A C24A -179.3(9) . . . . ? C27A N28A C23A C22A 178.6(9) . . . . ? Fe2 N28A C23A C22A -0.5(11) . . . . ? N21A C22A C23A N28A -2.3(14) . . . . ? N21A C22A C23A C24A 176.6(11) . . . . ? C27B N28B C23B C24B -4(3) . . . . ? Fe4 N28B C23B C24B 178.4(15) . . . . ? C27B N28B C23B C22B 18E1(10) . . . . ? Fe4 N28B C23B C22B 1.3(17) . . . . ? N21B C22B C23B N28B -5(2) . . . . ? N21B C22B C23B C24B 177.8(17) . . . . ? C27C N28C C23C C24C 1(2) . . . . ? Fe3 N28C C23C C24C 178.9(11) . . . . ? C27C N28C C23C C22C 177.3(12) . . . . ? Fe3 N28C C23C C22C -4.5(14) . . . . ? N21C C22C C23C N28C 1.9(18) . . . . ? N21C C22C C23C C24C 178.4(13) . . . . ? C27D N28D C23D C24D 3(3) . . . . ? Fe3 N28D C23D C24D -178.4(15) . . . . ? C27D N28D C23D C22D 18E1(10) . . . . ? Fe3 N28D C23D C22D -2.6(18) . . . . ? N21D C22D C23D C24D 178.6(17) . . . . ? N21D C22D C23D N28D 3(2) . . . . ? C27E N28E C23E C24E 2(2) . . . . ? Fe4 N28E C23E C24E 178.3(12) . . . . ? C27E N28E C23E C22E 179.3(13) . . . . ? Fe4 N28E C23E C22E -4.2(14) . . . . ? N21E C22E C23E C24E -176.4(13) . . . . ? N21E C22E C23E N28E 6.0(17) . . . . ? C27F N28F C23F C24F -1(2) . . . . ? Fe3 N28F C23F C24F 179.9(13) . . . . ? C27F N28F C23F C22F 178.8(14) . . . . ? Fe3 N28F C23F C22F -0.4(17) . . . . ? N21F C22F C23F C24F -179.6(15) . . . . ? N21F C22F C23F N28F 1(2) . . . . ? N28A C23A C24A C25A 0.1(18) . . . . ? C22A C23A C24A C25A -178.5(11) . . . . ? N28B C23B C24B C25B 5(3) . . . . ? C22B C23B C24B C25B -178.1(17) . . . . ? N28C C23C C24C C25C 4(2) . . . . ? C22C C23C C24C C25C -172.5(15) . . . . ? N28D C23D C24D C25D -6(3) . . . . ? C22D C23D C24D C25D 178.8(17) . . . . ? N28E C23E C24E C25E 0(2) . . . . ? C22E C23E C24E C25E -177.2(13) . . . . ? N28F C23F C24F C25F 8(3) . . . . ? C22F C23F C24F C25F -171.8(18) . . . . ? C23A C24A C25A C26A 0.3(18) . . . . ? C23B C24B C25B C26B -1(3) . . . . ? C23C C24C C25C C26C -4(3) . . . . ? C23D C24D C25D C26D 4(3) . . . . ? C23E C24E C25E C26E 0(3) . . . . ? C23F C24F C25F C26F -8(3) . . . . ? C24A C25A C26A C27A -0.6(19) . . . . ? C24B C25B C26B C27B -3(3) . . . . ? C24C C25C C26C C27C 1(3) . . . . ? C24D C25D C26D C27D -1(4) . . . . ? C24E C25E C26E C27E -1(3) . . . . ? C24F C25F C26F C27F 2(3) . . . . ? C23A N28A C27A C26A -0.1(15) . . . . ? Fe2 N28A C27A C26A 178.8(8) . . . . ? C25A C26A C27A N28A 0.6(17) . . . . ? C23B N28B C27B C26B -2(2) . . . . ? Fe4 N28B C27B C26B 175.9(13) . . . . ? C25B C26B C27B N28B 5(3) . . . . ? C23C N28C C27C C26C -4(2) . . . . ? Fe3 N28C C27C C26C 178.6(12) . . . . ? C25C C26C C27C N28C 3(3) . . . . ? C23D N28D C27D C26D 0(3) . . . . ? Fe3 N28D C27D C26D -177.7(14) . . . . ? C25D C26D C27D N28D -1(3) . . . . ? C23E N28E C27E C26E -4(2) . . . . ? Fe4 N28E C27E C26E -179.5(14) . . . . ? C25E C26E C27E N28E 4(3) . . . . ? C23F N28F C27F C26F -5(3) . . . . ? Fe3 N28F C27F C26F 174.1(14) . . . . ? C25F C26F C27F N28F 4(3) . . . . ?