#------------------------------------------------------------------------------ #$Date: 2019-02-22 01:26:07 +0200 (Fri, 22 Feb 2019) $ #$Revision: 213771 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/06/1550629.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1550629 loop_ _publ_author_name 'McNicholas, Brendon James' 'Grubbs, Robert H.' 'Winkler, Jay' 'Gray, Harry B.' 'Despagnet-Ayoub, Emmanuelle' _publ_section_title ; Tuning the Formal Potential of Ferrocyanide over a 2.1 V Range ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C8SC04972F _journal_year 2019 _chemical_formula_sum 'C148.57 H175.16 B6 Cl5.16 Fe N10' _chemical_formula_weight 2404.67 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-11-07 deposited with the CCDC. 2019-02-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.5522(6) _cell_length_b 21.2914(7) _cell_length_c 35.9929(11) _cell_measurement_reflns_used 9801 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 76.43 _cell_measurement_theta_min 2.46 _cell_volume 13450.9(8) _computing_cell_refinement 'SAINT v8.37A (Bruker-AXS, 2007)' _computing_data_collection 'APEX3 v2016.5-0 (Bruker-AXS, 2016)' _computing_data_reduction 'SAINT v8.37A (Bruker-AXS, 2007)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2013)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.24 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1619 _diffrn_reflns_av_unetI/netI 0.0919 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 155470 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.493 _diffrn_reflns_theta_min 2.411 _diffrn_source 'I\mS HB micro-focus sealed tube' _exptl_absorpt_coefficient_mu 2.250 _exptl_absorpt_correction_T_max 0.5953 _exptl_absorpt_correction_T_min 0.4527 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Sheldrick, 2014)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.187 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 5121 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.726 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.072 _refine_ls_abs_structure_details ; Flack x determined using 5356 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.392(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2341 _refine_ls_number_reflns 27477 _refine_ls_number_restraints 8929 _refine_ls_restrained_S_all 0.949 _refine_ls_R_factor_all 0.1439 _refine_ls_R_factor_gt 0.1006 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1512P)^2^+15.9617P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2528 _refine_ls_wR_factor_ref 0.2890 _reflns_Friedel_coverage 0.855 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 18248 _reflns_number_total 27477 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc04972f2.cif _cod_data_source_block P17026 _cod_database_code 1550629 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.662 _shelx_estimated_absorpt_t_max 0.896 _shelx_res_file ; P17026.res created by SHELXL-2014/7 TITL P17026 in P2(1)2(1)2(1) CELL 1.54178 17.55220 21.29140 35.99290 90.0000 90.0000 90.0000 ZERR 4.00 0.00060 0.00070 0.00110 0.0000 0.0000 0.0000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H B N CL FE UNIT 594.30 700.64 24 40 20.64 4 TEMP -173 SIZE 0.05 0.15 0.20 ACTA WPDB -2 CONF L.S. 10 BOND $H FMAP 2 PLAN 20 simu 0.02 fe1 c5 > c36f n1a > c48b simu 0.01 c1s > cl6t rigu fe1 c5 > c36f n1a > c48b c1s > cl6t sump 1 0 1 7 1 8 1 9 same fe1 c1 > b1 same fe1 c6 > b6 same fe1 c5 > b5 same fe1 c5e > b5e same fe1 c6f > b6f sadi c1s cl1s c1s cl2s c2s cl3s c2s cl4s c3s cl5s c3s cl6s = C2T CL3T C2T CL4T C2U CL3U C2U CL4U C3T CL5T C3T CL6T sadi cl1s cl2s cl3t cl4t cl3u cl4u cl3s cl4s cl5s cl6s cl5t cl6t WGHT 0.151200 15.961700 FVAR 0.08323 0.50253 0.60662 0.67246 0.57245 0.80892 0.42006 FVAR 0.12619 0.45378 0.70103 FE1 6 0.771332 0.489566 0.621046 11.00000 0.03194 0.03389 = 0.02818 0.00525 -0.00037 -0.00343 same c1 n1 b1 c111 c116 < c112 same c1 n1 b1 c111 > c116 PART 1 C1 1 0.758605 0.481551 0.673491 11.00000 0.02623 0.04396 = 0.03875 0.00775 -0.00320 -0.00686 N1 4 0.749707 0.482353 0.705698 11.00000 0.02865 0.05754 = 0.03015 0.00548 -0.00146 -0.00788 same b1 c121 > c126 same b1 c131 > c136 B1 3 0.741469 0.493147 0.748359 11.00000 0.03166 0.07828 = 0.03030 0.01436 -0.00141 -0.00598 C111 1 0.750913 0.424058 0.767656 11.00000 0.03893 0.07278 = 0.04726 0.01657 0.00007 -0.00646 C112 1 0.777552 0.413092 0.802671 11.00000 0.09649 0.09274 = 0.06755 0.03972 -0.03403 -0.02585 AFIX 43 H112 2 0.791730 0.448104 0.817499 11.00000 -1.20000 AFIX 0 C113 1 0.784995 0.353403 0.817732 11.00000 0.09656 0.11885 = 0.11072 0.07298 -0.03992 -0.02462 AFIX 43 H113 2 0.806797 0.348243 0.841697 11.00000 -1.20000 AFIX 0 C114 1 0.760753 0.301370 0.797946 11.00000 0.08562 0.09235 = 0.13279 0.07172 0.00341 0.00396 AFIX 43 H114 2 0.764719 0.260473 0.808321 11.00000 -1.20000 AFIX 0 C115 1 0.730648 0.309972 0.762796 11.00000 0.12052 0.08020 = 0.09558 0.02815 0.03923 0.00408 AFIX 43 H115 2 0.713412 0.275199 0.748552 11.00000 -1.20000 AFIX 0 C116 1 0.726191 0.371156 0.748717 11.00000 0.09407 0.07276 = 0.05893 0.02254 0.00551 -0.00974 AFIX 43 H116 2 0.704892 0.376771 0.724680 11.00000 -1.20000 AFIX 0 C121 1 0.656186 0.520989 0.756548 11.00000 0.04046 0.08998 = 0.02871 0.01102 0.00084 -0.00028 C122 1 0.636737 0.541939 0.791903 11.00000 0.04812 0.15192 = 0.03208 0.01155 0.00069 0.01475 AFIX 43 H122 2 0.672371 0.536454 0.811503 11.00000 -1.20000 AFIX 0 C123 1 0.567080 0.570690 0.799837 11.00000 0.06077 0.19678 = 0.03889 0.01170 0.01664 0.03187 AFIX 43 H123 2 0.556363 0.584861 0.824313 11.00000 -1.20000 AFIX 0 C124 1 0.514131 0.578390 0.772097 11.00000 0.04086 0.13389 = 0.06324 0.01548 0.00877 0.01167 AFIX 43 H124 2 0.466453 0.597708 0.777146 11.00000 -1.20000 AFIX 0 C125 1 0.531273 0.557717 0.736995 11.00000 0.03674 0.09397 = 0.04387 0.01311 0.00016 -0.00589 AFIX 43 H125 2 0.494975 0.562679 0.717637 11.00000 -1.20000 AFIX 0 C126 1 0.601134 0.529553 0.729317 11.00000 0.03080 0.07433 = 0.03822 0.01683 -0.00082 -0.00537 AFIX 43 H126 2 0.611425 0.515791 0.704717 11.00000 -1.20000 AFIX 0 C131 1 0.803440 0.546218 0.759793 11.00000 0.03252 0.06835 = 0.03682 -0.00480 -0.00258 0.00601 C132 1 0.823367 0.562597 0.796123 11.00000 0.09813 0.10344 = 0.03766 0.01159 -0.00836 -0.02877 AFIX 43 H132 2 0.805194 0.537075 0.815876 11.00000 -1.20000 AFIX 0 C133 1 0.868842 0.614797 0.804983 11.00000 0.14051 0.11188 = 0.04323 -0.01201 -0.02417 -0.04262 AFIX 43 H133 2 0.879907 0.623807 0.830265 11.00000 -1.20000 AFIX 0 C134 1 0.897166 0.652509 0.777922 11.00000 0.07866 0.07453 = 0.06183 -0.00768 -0.01809 -0.01986 AFIX 43 H134 2 0.929626 0.686814 0.783778 11.00000 -1.20000 AFIX 0 C135 1 0.877537 0.639608 0.741950 11.00000 0.04812 0.07503 = 0.05319 0.00106 -0.00879 -0.01050 AFIX 43 H135 2 0.894365 0.666641 0.722622 11.00000 -1.20000 AFIX 0 C136 1 0.832972 0.587091 0.733227 11.00000 0.03546 0.06759 = 0.03428 -0.00358 -0.00454 -0.01325 AFIX 43 H136 2 0.822298 0.578892 0.707810 11.00000 -1.20000 AFIX 0 C2 1 0.778575 0.506853 0.568662 11.00000 0.03130 0.03152 = 0.03663 0.00296 0.00261 0.00181 N2 4 0.781222 0.521300 0.538164 11.00000 0.03996 0.03568 = 0.02814 0.00451 -0.00014 0.00676 B2 3 0.777707 0.553954 0.498882 11.00000 0.04073 0.04481 = 0.02873 0.01226 0.00450 0.00741 C211 1 0.808565 0.504682 0.467831 11.00000 0.05457 0.05070 = 0.03003 0.00062 0.00238 0.00580 C212 1 0.781461 0.505237 0.430932 11.00000 0.10181 0.10303 = 0.03300 -0.00830 -0.01389 0.03139 AFIX 43 H212 2 0.737810 0.529641 0.425005 11.00000 -1.20000 AFIX 0 C213 1 0.816917 0.471098 0.403169 11.00000 0.17377 0.14464 = 0.03350 -0.02104 -0.01027 0.07539 AFIX 43 H213 2 0.797771 0.473094 0.378510 11.00000 -1.20000 AFIX 0 C214 1 0.877728 0.435327 0.410504 11.00000 0.16400 0.10791 = 0.03950 -0.01637 0.01545 0.04960 AFIX 43 H214 2 0.900329 0.411169 0.391244 11.00000 -1.20000 AFIX 0 C215 1 0.908067 0.433318 0.446219 11.00000 0.09224 0.10058 = 0.05707 -0.00866 0.00675 0.04332 AFIX 43 H215 2 0.952113 0.408898 0.451378 11.00000 -1.20000 AFIX 0 C216 1 0.872951 0.467516 0.474089 11.00000 0.06291 0.06879 = 0.03513 -0.00789 0.00611 0.01501 AFIX 43 H216 2 0.893467 0.465649 0.498488 11.00000 -1.20000 AFIX 0 C221 1 0.689873 0.576538 0.492561 11.00000 0.04178 0.04036 = 0.03864 0.00701 -0.00083 -0.00023 C222 1 0.673106 0.620048 0.464447 11.00000 0.04830 0.06841 = 0.05910 0.02133 -0.00644 0.00094 AFIX 43 H222 2 0.713596 0.636824 0.450015 11.00000 -1.20000 AFIX 0 C223 1 0.599514 0.639165 0.457162 11.00000 0.05347 0.06959 = 0.07031 0.02766 -0.01474 -0.00042 AFIX 43 H223 2 0.590236 0.668315 0.437698 11.00000 -1.20000 AFIX 0 C224 1 0.539479 0.616605 0.477681 11.00000 0.03892 0.07096 = 0.07787 0.01653 -0.00708 0.00624 AFIX 43 H224 2 0.488783 0.629477 0.472440 11.00000 -1.20000 AFIX 0 C225 1 0.554678 0.574095 0.506578 11.00000 0.04709 0.06440 = 0.06145 0.00797 0.00429 0.00730 AFIX 43 H225 2 0.514333 0.558295 0.521484 11.00000 -1.20000 AFIX 0 C226 1 0.629196 0.555397 0.513144 11.00000 0.04593 0.04919 = 0.04195 0.01029 0.00044 0.00534 AFIX 43 H226 2 0.638680 0.526639 0.532788 11.00000 -1.20000 AFIX 0 C231 1 0.836093 0.612881 0.500051 11.00000 0.03111 0.04840 = 0.03169 0.00643 0.00303 0.00530 C232 1 0.872916 0.634966 0.468124 11.00000 0.03364 0.06077 = 0.03539 0.01163 0.00412 0.00410 AFIX 43 H232 2 0.863541 0.614350 0.445166 11.00000 -1.20000 AFIX 0 C233 1 0.922424 0.685588 0.468589 11.00000 0.03875 0.06659 = 0.04796 0.01963 0.00818 0.00052 AFIX 43 H233 2 0.945983 0.698673 0.446123 11.00000 -1.20000 AFIX 0 C234 1 0.938278 0.717631 0.501378 11.00000 0.04060 0.05825 = 0.05036 0.01396 0.01048 -0.00320 AFIX 43 H234 2 0.972434 0.752235 0.501838 11.00000 -1.20000 AFIX 0 C235 1 0.902596 0.697191 0.532922 11.00000 0.04428 0.05286 = 0.04433 0.00239 0.00229 -0.00300 AFIX 43 H235 2 0.912747 0.718011 0.555736 11.00000 -1.20000 AFIX 0 C236 1 0.852065 0.647065 0.532726 11.00000 0.03979 0.03983 = 0.03654 0.00531 0.00936 0.00366 AFIX 43 H236 2 0.827531 0.635433 0.555224 11.00000 -1.20000 AFIX 0 C3 1 0.880038 0.489230 0.625022 11.00000 0.04176 0.03441 = 0.02805 0.00550 -0.00163 0.00254 N3 4 0.946101 0.484455 0.625396 11.00000 0.03335 0.03919 = 0.03364 0.00617 0.00260 0.00011 B3 3 1.035538 0.484323 0.622646 11.00000 0.02960 0.04424 = 0.04980 0.01021 -0.00009 0.01098 C311 1 1.056029 0.495505 0.578821 11.00000 0.02979 0.05606 = 0.04389 0.00286 0.00405 0.01280 C312 1 1.121036 0.470086 0.562257 11.00000 0.04748 0.09718 = 0.05566 -0.00043 0.01311 0.03243 AFIX 43 H312 2 1.154729 0.445379 0.576854 11.00000 -1.20000 AFIX 0 C313 1 1.137811 0.480059 0.524747 11.00000 0.05228 0.13836 = 0.06281 -0.00410 0.01961 0.03129 AFIX 43 H313 2 1.182531 0.462259 0.514250 11.00000 -1.20000 AFIX 0 C314 1 1.089837 0.515555 0.502937 11.00000 0.04655 0.14916 = 0.04383 -0.00335 0.01139 0.00960 AFIX 43 H314 2 1.101086 0.522431 0.477442 11.00000 -1.20000 AFIX 0 C315 1 1.026531 0.540434 0.518382 11.00000 0.04152 0.11359 = 0.04991 0.01436 0.00004 0.01140 AFIX 43 H315 2 0.992575 0.564275 0.503430 11.00000 -1.20000 AFIX 0 C316 1 1.010222 0.531624 0.556055 11.00000 0.02959 0.07254 = 0.04532 0.01084 0.00495 0.00857 AFIX 43 H316 2 0.966287 0.551076 0.566312 11.00000 -1.20000 AFIX 0 C321 1 1.066544 0.415611 0.636855 11.00000 0.04252 0.05259 = 0.04467 0.00103 0.00156 0.01535 C322 1 1.141626 0.409017 0.649656 11.00000 0.06612 0.05890 = 0.07856 0.00505 -0.00683 0.02473 AFIX 43 H322 2 1.174398 0.444523 0.649944 11.00000 -1.20000 AFIX 0 C323 1 1.169285 0.350173 0.662161 11.00000 0.08328 0.06956 = 0.10659 0.01844 -0.01942 0.03146 AFIX 43 H323 2 1.219852 0.346923 0.671373 11.00000 -1.20000 AFIX 0 C324 1 1.123885 0.298046 0.661091 11.00000 0.11300 0.05759 = 0.09916 0.00907 -0.00882 0.05060 AFIX 43 H324 2 1.143410 0.258562 0.668866 11.00000 -1.20000 AFIX 0 C325 1 1.049043 0.302809 0.648611 11.00000 0.11011 0.04387 = 0.07873 0.00956 0.00048 0.02397 AFIX 43 H325 2 1.016400 0.267219 0.648691 11.00000 -1.20000 AFIX 0 C326 1 1.022535 0.361799 0.635789 11.00000 0.07683 0.04201 = 0.05652 -0.00119 0.00311 0.01307 AFIX 43 H326 2 0.972347 0.364491 0.626037 11.00000 -1.20000 AFIX 0 C331 1 1.066257 0.539634 0.649964 11.00000 0.02625 0.04455 = 0.04317 0.01421 0.00171 0.00808 C332 1 1.139883 0.564518 0.645584 11.00000 0.02575 0.05420 = 0.06599 0.01352 0.00927 0.00705 AFIX 43 H332 2 1.170114 0.551090 0.625182 11.00000 -1.20000 AFIX 0 C333 1 1.169612 0.608230 0.670301 11.00000 0.02822 0.06044 = 0.10792 0.01218 -0.00806 -0.00676 AFIX 43 H333 2 1.219559 0.624084 0.666372 11.00000 -1.20000 AFIX 0 C334 1 1.128458 0.628952 0.700206 11.00000 0.04373 0.06177 = 0.07789 0.00164 -0.02109 -0.00516 AFIX 43 H334 2 1.149173 0.658754 0.717053 11.00000 -1.20000 AFIX 0 C335 1 1.055494 0.605080 0.705171 11.00000 0.04297 0.04908 = 0.05324 -0.00041 -0.01222 -0.00100 AFIX 43 H335 2 1.025660 0.618364 0.725743 11.00000 -1.20000 AFIX 0 C336 1 1.026305 0.562085 0.680248 11.00000 0.03225 0.04074 = 0.04347 0.00640 -0.00420 0.00218 AFIX 43 H336 2 0.975950 0.547103 0.684135 11.00000 -1.20000 AFIX 0 C4 1 0.767493 0.578288 0.628355 11.00000 0.02552 0.05298 = 0.02170 0.00478 0.00271 -0.00432 N4 4 0.764741 0.632465 0.632792 11.00000 0.02917 0.03769 = 0.03266 -0.00513 0.00469 0.00054 B4 3 0.766760 0.704998 0.638322 11.00000 0.02908 0.03730 = 0.03868 -0.00543 -0.00221 0.00469 C411 1 0.854602 0.728030 0.631728 11.00000 0.03231 0.03790 = 0.03053 -0.00219 -0.00156 0.00037 C412 1 0.873762 0.789449 0.621010 11.00000 0.03619 0.03221 = 0.04359 0.00109 0.00390 0.00513 AFIX 43 H412 2 0.833713 0.818312 0.616139 11.00000 -1.20000 AFIX 0 C413 1 0.948149 0.809957 0.617201 11.00000 0.03712 0.04548 = 0.04703 -0.00029 0.00337 -0.00462 AFIX 43 H413 2 0.958381 0.851840 0.609589 11.00000 -1.20000 AFIX 0 C414 1 1.007604 0.769034 0.624557 11.00000 0.03175 0.06112 = 0.04981 0.00007 0.00614 -0.01142 AFIX 43 H414 2 1.058897 0.782972 0.622824 11.00000 -1.20000 AFIX 0 C415 1 0.991552 0.707662 0.634452 11.00000 0.02793 0.05345 = 0.05253 0.01474 0.00424 0.00310 AFIX 43 H415 2 1.031869 0.678779 0.638713 11.00000 -1.20000 AFIX 0 C416 1 0.916785 0.688497 0.638118 11.00000 0.02980 0.04183 = 0.04720 0.00981 0.00035 0.00262 AFIX 43 H416 2 0.907131 0.646328 0.645345 11.00000 -1.20000 AFIX 0 C421 1 0.739401 0.718913 0.680978 11.00000 0.02793 0.04881 = 0.04298 -0.00793 0.00290 0.00180 C422 1 0.762905 0.773045 0.699997 11.00000 0.04294 0.06837 = 0.04758 -0.02294 0.00696 -0.00675 AFIX 43 H422 2 0.795693 0.802092 0.687924 11.00000 -1.20000 AFIX 0 C423 1 0.739165 0.785066 0.736197 11.00000 0.05685 0.09038 = 0.05946 -0.03608 0.01147 -0.01171 AFIX 43 H423 2 0.755767 0.822293 0.748287 11.00000 -1.20000 AFIX 0 C424 1 0.692963 0.744809 0.754475 11.00000 0.07807 0.09266 = 0.04772 -0.01753 0.01641 0.00069 AFIX 43 H424 2 0.678169 0.752857 0.779413 11.00000 -1.20000 AFIX 0 C425 1 0.667234 0.690837 0.735892 11.00000 0.06978 0.07885 = 0.05226 -0.01162 0.03249 -0.01080 AFIX 43 H425 2 0.634198 0.662073 0.748041 11.00000 -1.20000 AFIX 0 C426 1 0.690543 0.679887 0.699562 11.00000 0.04691 0.05702 = 0.04997 -0.01442 0.01541 -0.00932 AFIX 43 H426 2 0.671749 0.643747 0.687087 11.00000 -1.20000 AFIX 0 C431 1 0.707788 0.736776 0.608932 11.00000 0.02472 0.05160 = 0.04053 -0.00965 0.00498 -0.00208 C432 1 0.688189 0.800437 0.611291 11.00000 0.04028 0.04994 = 0.05733 0.00313 0.00092 0.01323 AFIX 43 H432 2 0.707248 0.824676 0.631407 11.00000 -1.20000 AFIX 0 C433 1 0.641535 0.829262 0.584982 11.00000 0.04801 0.06011 = 0.06744 0.01009 0.00070 0.02632 AFIX 43 H433 2 0.630638 0.872830 0.587031 11.00000 -1.20000 AFIX 0 C434 1 0.611034 0.795086 0.555990 11.00000 0.05003 0.07951 = 0.07455 0.00024 -0.01705 0.02076 AFIX 43 H434 2 0.579195 0.814906 0.538154 11.00000 -1.20000 AFIX 0 C435 1 0.627215 0.731951 0.553169 11.00000 0.04165 0.07975 = 0.06365 -0.00120 -0.01803 -0.00058 AFIX 43 H435 2 0.605488 0.707761 0.533685 11.00000 -1.20000 AFIX 0 C436 1 0.675409 0.703671 0.578887 11.00000 0.03655 0.05685 = 0.04957 -0.00358 -0.00901 0.00368 AFIX 43 H436 2 0.686973 0.660337 0.576103 11.00000 -1.20000 AFIX 0 same c1 > c136 same c5e > c36e PART 1 C5 1 0.662931 0.483015 0.619189 -21.00000 0.03969 0.02908 = 0.02122 0.01165 -0.00756 -0.00487 N5 4 0.596169 0.479499 0.615660 21.00000 0.03775 0.04023 = 0.03482 0.00367 -0.00795 -0.00163 B5 3 0.508722 0.466147 0.620894 21.00000 0.03472 0.04549 = 0.04913 0.00025 -0.01151 -0.00690 C511 1 0.471650 0.527050 0.640505 21.00000 0.03812 0.05105 = 0.05948 -0.00967 -0.01763 -0.00147 C512 1 0.404168 0.521924 0.660920 21.00000 0.04141 0.05678 = 0.07649 -0.01403 -0.01276 -0.00244 AFIX 43 H512 2 0.382425 0.481528 0.664553 21.00000 -1.20000 AFIX 0 C513 1 0.367884 0.573889 0.676057 21.00000 0.05190 0.05830 = 0.08814 -0.01307 -0.00904 -0.00001 AFIX 43 H513 2 0.323076 0.568775 0.690550 21.00000 -1.20000 AFIX 0 C514 1 0.397233 0.632673 0.669923 21.00000 0.05584 0.05835 = 0.08355 -0.00883 -0.01741 -0.00113 AFIX 43 H514 2 0.370774 0.668612 0.678765 21.00000 -1.20000 AFIX 0 C515 1 0.464861 0.639859 0.651012 21.00000 0.06422 0.05697 = 0.08133 -0.01550 -0.01305 -0.00727 AFIX 43 H515 2 0.485884 0.680501 0.647330 21.00000 -1.20000 AFIX 0 C516 1 0.502563 0.586336 0.637180 21.00000 0.05300 0.05032 = 0.06998 -0.00792 -0.01921 -0.00776 AFIX 43 H516 2 0.550492 0.591202 0.625262 21.00000 -1.20000 AFIX 0 C521 1 0.468041 0.456299 0.580453 21.00000 0.04672 0.04143 = 0.05148 -0.00139 -0.01481 -0.00137 C522 1 0.390310 0.466381 0.574600 21.00000 0.05155 0.05450 = 0.05934 -0.00743 -0.01861 0.00622 AFIX 43 H522 2 0.360095 0.481425 0.594608 21.00000 -1.20000 AFIX 0 C523 1 0.355199 0.455017 0.540072 21.00000 0.06514 0.06949 = 0.06882 -0.01417 -0.02298 0.01476 AFIX 43 H523 2 0.302117 0.462017 0.537002 21.00000 -1.20000 AFIX 0 C524 1 0.398040 0.433914 0.511154 21.00000 0.06855 0.07238 = 0.06838 -0.01882 -0.02345 0.00760 AFIX 43 H524 2 0.375366 0.428728 0.487385 21.00000 -1.20000 AFIX 0 C525 1 0.473334 0.420130 0.516007 21.00000 0.06851 0.06692 = 0.05824 -0.01007 -0.01835 0.00511 AFIX 43 H525 2 0.502667 0.402976 0.496283 21.00000 -1.20000 AFIX 0 C526 1 0.506343 0.431878 0.550768 21.00000 0.05356 0.05083 = 0.05555 -0.00455 -0.01381 -0.00302 AFIX 43 H526 2 0.558797 0.422219 0.553881 21.00000 -1.20000 AFIX 0 C531 1 0.498749 0.401206 0.644294 21.00000 0.04774 0.05611 = 0.04874 0.00442 -0.00418 -0.01242 C532 1 0.430885 0.367244 0.644189 21.00000 0.04807 0.06768 = 0.06639 0.00493 -0.00125 -0.02161 AFIX 43 H532 2 0.389094 0.383667 0.630516 21.00000 -1.20000 AFIX 0 C533 1 0.420712 0.310706 0.662921 21.00000 0.06784 0.06867 = 0.08229 0.01515 0.00593 -0.02304 AFIX 43 H533 2 0.373425 0.289104 0.661649 21.00000 -1.20000 AFIX 0 C534 1 0.480422 0.286461 0.683400 21.00000 0.07354 0.07330 = 0.07463 0.02192 0.01006 -0.01729 AFIX 43 H534 2 0.474824 0.247827 0.696319 21.00000 -1.20000 AFIX 0 C535 1 0.548117 0.318972 0.684852 21.00000 0.06621 0.06660 = 0.06278 0.02297 0.00886 -0.00848 AFIX 43 H535 2 0.589391 0.302722 0.698963 21.00000 -1.20000 AFIX 0 C536 1 0.556669 0.375558 0.665796 21.00000 0.04952 0.06199 = 0.05271 0.01284 -0.00549 -0.01057 AFIX 43 H536 2 0.603762 0.397343 0.667577 21.00000 -1.20000 AFIX 0 PART 2 C5E 1 0.665226 0.483321 0.613941 -21.00000 0.04315 0.03746 = 0.02038 0.00720 -0.01062 -0.00755 N5E 4 0.600445 0.471303 0.614700 -21.00000 0.04152 0.05114 = 0.03656 0.01546 -0.01308 -0.01009 B5E 3 0.513499 0.454732 0.616775 -21.00000 0.03882 0.05362 = 0.05784 0.01122 -0.01777 -0.01294 C11E 1 0.470903 0.511472 0.638205 -21.00000 0.03633 0.05316 = 0.06034 0.00673 -0.02024 -0.01315 C12E 1 0.401651 0.501121 0.656027 -21.00000 0.03924 0.06178 = 0.08152 0.01344 -0.01272 -0.01262 AFIX 43 H12E 2 0.381347 0.459773 0.656626 -21.00000 -1.20000 AFIX 0 C13E 1 0.361192 0.549566 0.673020 -21.00000 0.04571 0.06238 = 0.08838 0.01269 -0.00904 -0.01136 AFIX 43 H13E 2 0.315512 0.540514 0.686125 -21.00000 -1.20000 AFIX 0 C14E 1 0.387060 0.610310 0.670904 -21.00000 0.04587 0.05744 = 0.08437 0.01022 -0.00438 -0.01445 AFIX 43 H14E 2 0.357843 0.643514 0.681289 -21.00000 -1.20000 AFIX 0 C15E 1 0.455142 0.622992 0.653774 -21.00000 0.05133 0.05778 = 0.06823 0.00215 -0.00639 -0.01724 AFIX 43 H15E 2 0.474888 0.664524 0.653208 -21.00000 -1.20000 AFIX 0 C16E 1 0.495120 0.573155 0.637052 -21.00000 0.04623 0.05592 = 0.05148 0.00734 -0.01243 -0.01533 AFIX 43 H16E 2 0.541163 0.582427 0.624308 -21.00000 -1.20000 AFIX 0 C21E 1 0.483430 0.449533 0.574182 -21.00000 0.04995 0.04151 = 0.05740 0.00678 -0.02293 -0.00714 C22E 1 0.412121 0.469545 0.562518 -21.00000 0.05401 0.04857 = 0.06263 0.00896 -0.02213 -0.00554 AFIX 43 H22E 2 0.379950 0.490308 0.579829 -21.00000 -1.20000 AFIX 0 C23E 1 0.385686 0.460306 0.526148 -21.00000 0.06371 0.06153 = 0.06178 0.00321 -0.02642 0.00571 AFIX 43 H23E 2 0.334504 0.470142 0.519838 -21.00000 -1.20000 AFIX 0 C24E 1 0.434456 0.436939 0.499797 -21.00000 0.06406 0.06834 = 0.06995 -0.00570 -0.02733 0.00100 AFIX 43 H24E 2 0.419603 0.435787 0.474425 -21.00000 -1.20000 AFIX 0 C25E 1 0.504873 0.415218 0.510296 -21.00000 0.06115 0.06738 = 0.06558 -0.00268 -0.02819 0.00277 AFIX 43 H25E 2 0.536901 0.395133 0.492646 -21.00000 -1.20000 AFIX 0 C26E 1 0.529368 0.422659 0.546905 -21.00000 0.05328 0.05160 = 0.06313 0.00299 -0.02606 -0.00481 AFIX 43 H26E 2 0.579081 0.408931 0.553462 -21.00000 -1.20000 AFIX 0 C31E 1 0.510359 0.386418 0.637659 -21.00000 0.05285 0.05933 = 0.06577 0.02001 -0.01415 -0.01795 C32E 1 0.446147 0.348541 0.635107 -21.00000 0.06396 0.06360 = 0.09026 0.02319 -0.01767 -0.02674 AFIX 43 H32E 2 0.404968 0.361640 0.619831 -21.00000 -1.20000 AFIX 0 C33E 1 0.440285 0.291391 0.654460 -21.00000 0.07214 0.07478 = 0.10213 0.02901 -0.00816 -0.02343 AFIX 43 H33E 2 0.394932 0.267111 0.653354 -21.00000 -1.20000 AFIX 0 C34E 1 0.501926 0.271382 0.675097 -21.00000 0.07491 0.07576 = 0.09606 0.03243 -0.00473 -0.02000 AFIX 43 H34E 2 0.499304 0.232127 0.687580 -21.00000 -1.20000 AFIX 0 C35E 1 0.566504 0.306620 0.677995 -21.00000 0.07002 0.07332 = 0.07366 0.03946 -0.00438 -0.01600 AFIX 43 H35E 2 0.609054 0.291744 0.691730 -21.00000 -1.20000 AFIX 0 C36E 1 0.568870 0.365262 0.660296 -21.00000 0.05630 0.06776 = 0.06448 0.02853 -0.01021 -0.01632 AFIX 43 H36E 2 0.612085 0.391407 0.663949 -21.00000 -1.20000 AFIX 0 same c1 > c136 same c6f > c36f PART 1 C6 1 0.773506 0.402915 0.614119 31.00000 0.03682 0.04424 = 0.03251 0.00387 -0.00529 -0.00360 N6 4 0.779768 0.348811 0.609712 31.00000 0.05251 0.03695 = 0.04617 0.00237 -0.00474 -0.00067 B6 3 0.792061 0.278984 0.599126 31.00000 0.07468 0.03821 = 0.05268 -0.00175 -0.01450 0.00509 C611 1 0.706788 0.248149 0.594223 31.00000 0.08209 0.04715 = 0.05290 -0.00251 -0.02727 -0.00744 C612 1 0.640898 0.285364 0.592961 31.00000 0.07609 0.04608 = 0.05368 -0.01113 -0.01780 -0.01132 AFIX 43 H612 2 0.645673 0.329777 0.593970 31.00000 -1.20000 AFIX 0 C613 1 0.568318 0.258612 0.590251 31.00000 0.08210 0.06572 = 0.07069 -0.01545 -0.01594 -0.02342 AFIX 43 H613 2 0.524603 0.284860 0.589195 31.00000 -1.20000 AFIX 0 C614 1 0.560083 0.194315 0.589111 31.00000 0.10207 0.06725 = 0.09218 -0.00975 -0.03544 -0.02781 AFIX 43 H614 2 0.510704 0.176260 0.587462 31.00000 -1.20000 AFIX 0 C615 1 0.622554 0.156703 0.590344 31.00000 0.10965 0.06649 = 0.11424 -0.00397 -0.03769 -0.02584 AFIX 43 H615 2 0.616986 0.112359 0.589254 31.00000 -1.20000 AFIX 0 C616 1 0.695661 0.183666 0.593246 31.00000 0.10045 0.05483 = 0.10135 -0.00118 -0.04081 -0.01090 AFIX 43 H616 2 0.738762 0.156772 0.594577 31.00000 -1.20000 AFIX 0 C621 1 0.847192 0.279453 0.562745 31.00000 0.09205 0.04910 = 0.05313 0.00407 -0.00313 0.02672 C622 1 0.854304 0.228048 0.539130 31.00000 0.11905 0.06131 = 0.06846 -0.00684 0.00604 0.03090 AFIX 43 H622 2 0.822450 0.192577 0.543013 31.00000 -1.20000 AFIX 0 C623 1 0.906501 0.226793 0.509997 31.00000 0.13319 0.08268 = 0.08420 -0.01119 0.01947 0.03568 AFIX 43 H623 2 0.912187 0.189455 0.495815 31.00000 -1.20000 AFIX 0 C624 1 0.949874 0.278365 0.501359 31.00000 0.12517 0.08851 = 0.07977 -0.00278 0.01541 0.03273 AFIX 43 H624 2 0.983630 0.277739 0.480731 31.00000 -1.20000 AFIX 0 C625 1 0.943366 0.330580 0.523107 31.00000 0.10751 0.07817 = 0.06848 0.00601 0.02034 0.02601 AFIX 43 H625 2 0.973475 0.366619 0.517952 31.00000 -1.20000 AFIX 0 C626 1 0.892382 0.331098 0.552997 31.00000 0.09533 0.06171 = 0.06059 0.00751 0.01035 0.02666 AFIX 43 H626 2 0.888219 0.368337 0.567394 31.00000 -1.20000 AFIX 0 C631 1 0.834645 0.244484 0.634062 31.00000 0.07022 0.03533 = 0.05318 0.00243 -0.01005 0.00420 C632 1 0.875716 0.189691 0.629057 31.00000 0.06895 0.03422 = 0.05416 0.00605 -0.00198 0.00455 AFIX 43 H632 2 0.880962 0.172746 0.604775 31.00000 -1.20000 AFIX 0 C633 1 0.910050 0.158419 0.659414 31.00000 0.07088 0.04683 = 0.06315 0.01167 0.00362 0.01315 AFIX 43 H633 2 0.939788 0.121709 0.655573 31.00000 -1.20000 AFIX 0 C634 1 0.899548 0.182254 0.694806 31.00000 0.06161 0.04767 = 0.06441 0.01191 -0.00611 0.01169 AFIX 43 H634 2 0.920259 0.160597 0.715555 31.00000 -1.20000 AFIX 0 C635 1 0.859616 0.236729 0.700239 31.00000 0.06705 0.05096 = 0.05771 0.00728 -0.01504 0.01355 AFIX 43 H635 2 0.853890 0.253342 0.724576 31.00000 -1.20000 AFIX 0 C636 1 0.827421 0.267718 0.670006 31.00000 0.06859 0.04034 = 0.05082 0.00199 -0.01249 0.00921 AFIX 43 H636 2 0.799926 0.305549 0.674016 31.00000 -1.20000 AFIX 0 PART 2 C6F 1 0.787630 0.401699 0.612495 -31.00000 0.04075 0.04073 = 0.02955 0.00574 -0.01310 -0.00544 N6F 4 0.796493 0.347943 0.604431 -31.00000 0.05857 0.03504 = 0.03880 0.00397 -0.01322 -0.00029 B6F 3 0.821595 0.280094 0.591612 -31.00000 0.07687 0.03538 = 0.04646 0.00035 -0.01750 0.00282 C11F 1 0.744147 0.243256 0.579076 -31.00000 0.09021 0.05687 = 0.06549 -0.00226 -0.03099 -0.01067 C12F 1 0.672260 0.270090 0.581491 -31.00000 0.08949 0.06142 = 0.08984 -0.01217 -0.03434 -0.01531 AFIX 43 H12F 2 0.668534 0.311762 0.590746 -31.00000 -1.20000 AFIX 0 C13F 1 0.605399 0.239775 0.571210 -31.00000 0.09806 0.07544 = 0.09640 -0.01424 -0.03865 -0.02471 AFIX 43 H13F 2 0.557514 0.260417 0.572713 -31.00000 -1.20000 AFIX 0 C14F 1 0.610913 0.178977 0.558808 -31.00000 0.10985 0.07661 = 0.11448 -0.02093 -0.04366 -0.02933 AFIX 43 H14F 2 0.566929 0.159273 0.548772 -31.00000 -1.20000 AFIX 0 C15F 1 0.677835 0.145652 0.560409 -31.00000 0.11333 0.07556 = 0.11433 -0.01945 -0.04134 -0.02742 AFIX 43 H15F 2 0.679613 0.101847 0.555468 -31.00000 -1.20000 AFIX 0 C16F 1 0.743380 0.179830 0.569737 -31.00000 0.10103 0.05869 = 0.08187 -0.00896 -0.03567 -0.01790 AFIX 43 H16F 2 0.790673 0.158130 0.569677 -31.00000 -1.20000 AFIX 0 C21F 1 0.880662 0.290562 0.557160 -31.00000 0.08959 0.04538 = 0.04767 -0.00055 -0.00686 0.01680 C22F 1 0.904182 0.242663 0.533151 -31.00000 0.10608 0.05663 = 0.05583 -0.00733 -0.00271 0.02221 AFIX 43 H22F 2 0.881086 0.202555 0.535774 -31.00000 -1.20000 AFIX 0 C23F 1 0.959147 0.249993 0.505720 -31.00000 0.11684 0.06436 = 0.06844 -0.00690 0.01085 0.02171 AFIX 43 H23F 2 0.970524 0.216696 0.489050 -31.00000 -1.20000 AFIX 0 C24F 1 0.997097 0.307067 0.503204 -31.00000 0.10739 0.06410 = 0.05883 -0.01002 0.00800 0.02197 AFIX 43 H24F 2 1.036661 0.312663 0.485499 -31.00000 -1.20000 AFIX 0 C25F 1 0.977011 0.355233 0.526463 -31.00000 0.09932 0.06318 = 0.05724 -0.00556 0.00728 0.01886 AFIX 43 H25F 2 1.001048 0.394955 0.523799 -31.00000 -1.20000 AFIX 0 C26F 1 0.921500 0.346999 0.554202 -31.00000 0.08567 0.04691 = 0.04572 -0.00048 -0.00482 0.01849 AFIX 43 H26F 2 0.911493 0.380134 0.571191 -31.00000 -1.20000 AFIX 0 C31F 1 0.860186 0.242800 0.626666 -31.00000 0.07082 0.03325 = 0.05190 0.00517 -0.01162 -0.00178 C32F 1 0.906796 0.190980 0.620978 -31.00000 0.07333 0.04012 = 0.05648 0.00796 -0.01173 0.00455 AFIX 43 H32F 2 0.922902 0.181332 0.596434 -31.00000 -1.20000 AFIX 0 C33F 1 0.930795 0.152515 0.650263 -31.00000 0.07793 0.04656 = 0.05878 0.00813 -0.00634 0.01308 AFIX 43 H33F 2 0.957010 0.114409 0.645253 -31.00000 -1.20000 AFIX 0 C34F 1 0.916319 0.170059 0.686113 -31.00000 0.06384 0.04672 = 0.05813 0.00815 -0.01055 0.01212 AFIX 43 H34F 2 0.934955 0.145415 0.706151 -31.00000 -1.20000 AFIX 0 C35F 1 0.874876 0.223264 0.693041 -31.00000 0.06188 0.04850 = 0.05367 0.00590 -0.01048 0.01379 AFIX 43 H35F 2 0.867554 0.237380 0.717823 -31.00000 -1.20000 AFIX 0 C36F 1 0.843471 0.256586 0.663340 -31.00000 0.06305 0.03855 = 0.05437 0.00733 -0.01401 0.00411 AFIX 43 H36F 2 0.809276 0.290045 0.668519 -31.00000 -1.20000 AFIX 0 PART 1 same n1a c13a > c18a c11a c12a N1A 4 1.034589 0.412527 0.761871 41.00000 0.05917 0.04244 = 0.04436 0.00478 -0.00435 0.00391 C11A 1 1.007268 0.406089 0.722207 41.00000 0.05114 0.04720 = 0.03691 0.00462 -0.00043 0.00573 AFIX 23 H11A 2 1.030425 0.440099 0.707232 41.00000 -1.20000 H11B 2 1.026039 0.365651 0.712179 41.00000 -1.20000 AFIX 0 C12A 1 0.922047 0.408559 0.717252 41.00000 0.05097 0.06091 = 0.05003 0.01792 -0.00309 0.00075 AFIX 33 H12A 2 0.909555 0.404045 0.690850 41.00000 -1.50000 H12B 2 0.898393 0.374316 0.731322 41.00000 -1.50000 H12C 2 0.902788 0.448923 0.726364 41.00000 -1.50000 AFIX 0 C13A 1 1.004694 0.359054 0.785507 41.00000 0.07123 0.05629 = 0.04301 0.00863 -0.00924 -0.00703 AFIX 23 H13A 2 1.026165 0.363376 0.810813 41.00000 -1.20000 H13B 2 0.948707 0.363464 0.787584 41.00000 -1.20000 AFIX 0 C14A 1 1.022152 0.294094 0.771576 41.00000 0.06425 0.05656 = 0.07777 0.00595 -0.02862 -0.00384 AFIX 33 H14A 2 1.000547 0.263003 0.788667 41.00000 -1.50000 H14B 2 0.999814 0.288502 0.746843 41.00000 -1.50000 H14C 2 1.077479 0.288413 0.770134 41.00000 -1.50000 AFIX 0 C15A 1 1.005384 0.474366 0.776976 41.00000 0.06808 0.05314 = 0.05541 -0.00129 0.00465 0.00526 AFIX 23 H15A 2 1.017749 0.508041 0.758993 41.00000 -1.20000 H15B 2 0.949207 0.472062 0.779020 41.00000 -1.20000 AFIX 0 C16A 1 1.037647 0.491946 0.814286 41.00000 0.10165 0.08052 = 0.06477 -0.02301 0.00429 -0.00024 AFIX 33 H16A 2 1.016225 0.532285 0.822210 41.00000 -1.50000 H16B 2 1.024544 0.459485 0.832502 41.00000 -1.50000 H16C 2 1.093184 0.495515 0.812447 41.00000 -1.50000 AFIX 0 C17A 1 1.120789 0.411542 0.761849 41.00000 0.06071 0.06043 = 0.05397 0.00854 -0.00960 0.00196 AFIX 23 H17A 2 1.137542 0.371742 0.750208 41.00000 -1.20000 H17B 2 1.138240 0.410783 0.788001 41.00000 -1.20000 AFIX 0 C18A 1 1.161412 0.465509 0.742162 41.00000 0.07084 0.07597 = 0.06983 0.02174 -0.00184 -0.00326 AFIX 33 H18A 2 1.216649 0.459608 0.744053 41.00000 -1.50000 H18B 2 1.146481 0.466185 0.715929 41.00000 -1.50000 H18C 2 1.147182 0.505377 0.753867 41.00000 -1.50000 AFIX 0 same n1a > c18a N2A 4 0.760710 0.827335 0.448348 51.00000 0.05401 0.05009 = 0.05070 0.00961 -0.00347 0.00434 C21A 1 0.820904 0.873339 0.434935 51.00000 0.05956 0.05682 = 0.05347 0.00930 -0.00164 -0.00467 AFIX 23 H21A 2 0.811767 0.882650 0.408357 51.00000 -1.20000 H21B 2 0.815494 0.913131 0.448917 51.00000 -1.20000 AFIX 0 C22A 1 0.901198 0.849461 0.439460 51.00000 0.06057 0.06671 = 0.06874 0.00765 0.00051 -0.00474 AFIX 33 H22A 2 0.937124 0.881145 0.430343 51.00000 -1.50000 H22B 2 0.911206 0.841109 0.465787 51.00000 -1.50000 H22C 2 0.907477 0.810602 0.425192 51.00000 -1.50000 AFIX 0 C23A 1 0.767082 0.765909 0.426908 51.00000 0.05497 0.05108 = 0.06557 0.00030 -0.00836 0.00229 AFIX 23 H23A 2 0.818109 0.747710 0.431540 51.00000 -1.20000 H23B 2 0.728889 0.736115 0.436859 51.00000 -1.20000 AFIX 0 C24A 1 0.755761 0.771376 0.385919 51.00000 0.07973 0.06443 = 0.06418 -0.01279 -0.01080 0.01155 AFIX 33 H24A 2 0.760834 0.729832 0.374461 51.00000 -1.50000 H24B 2 0.704803 0.788132 0.380862 51.00000 -1.50000 H24C 2 0.794217 0.799752 0.375531 51.00000 -1.50000 AFIX 0 C25A 1 0.683407 0.857479 0.441436 51.00000 0.05815 0.06318 = 0.05885 0.00823 -0.00666 0.01454 AFIX 23 H25A 2 0.678496 0.894747 0.457709 51.00000 -1.20000 H25B 2 0.681537 0.872313 0.415384 51.00000 -1.20000 AFIX 0 C26A 1 0.615972 0.814673 0.448223 51.00000 0.04075 0.08507 = 0.06375 0.01383 -0.01127 0.01251 AFIX 33 H26A 2 0.568653 0.837561 0.443169 51.00000 -1.50000 H26B 2 0.619326 0.778134 0.431746 51.00000 -1.50000 H26C 2 0.616279 0.800609 0.474148 51.00000 -1.50000 AFIX 0 C27A 1 0.773648 0.811428 0.488610 51.00000 0.06012 0.06030 = 0.05209 0.01653 -0.01109 -0.00579 AFIX 23 H27A 2 0.820703 0.785992 0.490509 51.00000 -1.20000 H27B 2 0.730820 0.784910 0.497228 51.00000 -1.20000 AFIX 0 C28A 1 0.780799 0.866716 0.514472 51.00000 0.09470 0.08161 = 0.05430 0.00320 0.01302 -0.02591 AFIX 33 H28A 2 0.789054 0.851649 0.539883 51.00000 -1.50000 H28B 2 0.824055 0.892780 0.506814 51.00000 -1.50000 H28C 2 0.733942 0.891695 0.513550 51.00000 -1.50000 AFIX 0 same n1a > c18a N3A 4 0.508729 0.873205 0.689989 61.00000 0.05263 0.10278 = 0.05130 -0.03004 0.00690 0.01622 C31A 1 0.431626 0.878608 0.671729 61.00000 0.05178 0.10164 = 0.04432 -0.01505 0.00481 0.00627 AFIX 23 H31A 2 0.393117 0.860558 0.688755 61.00000 -1.20000 H31B 2 0.419580 0.923749 0.668726 61.00000 -1.20000 AFIX 0 C32A 1 0.423404 0.847456 0.634753 61.00000 0.06687 0.13581 = 0.04771 -0.03210 -0.00425 -0.00049 AFIX 33 H32A 2 0.371504 0.853792 0.625441 61.00000 -1.50000 H32B 2 0.459930 0.865761 0.617237 61.00000 -1.50000 H32C 2 0.433387 0.802379 0.637326 61.00000 -1.50000 AFIX 0 C33A 1 0.531347 0.805279 0.695698 61.00000 0.05903 0.10045 = 0.06042 -0.03444 -0.00457 0.01843 AFIX 23 H33A 2 0.539261 0.785836 0.671013 61.00000 -1.20000 H33B 2 0.580813 0.804340 0.708903 61.00000 -1.20000 AFIX 0 C34A 1 0.475653 0.765644 0.716996 61.00000 0.09028 0.10339 = 0.06586 -0.03653 0.00616 0.00972 AFIX 33 H34A 2 0.495448 0.722762 0.719162 61.00000 -1.50000 H34B 2 0.468417 0.783431 0.741859 61.00000 -1.50000 H34C 2 0.426751 0.764876 0.703865 61.00000 -1.50000 AFIX 0 C35A 1 0.500804 0.908159 0.726674 61.00000 0.06693 0.09566 = 0.05164 -0.03414 0.00560 0.01968 AFIX 23 H35A 2 0.485200 0.951920 0.721333 61.00000 -1.20000 H35B 2 0.459394 0.888335 0.741208 61.00000 -1.20000 AFIX 0 C36A 1 0.571154 0.909718 0.750141 61.00000 0.07994 0.10219 = 0.06660 -0.04031 -0.02087 0.02848 AFIX 33 H36A 2 0.560796 0.933048 0.773062 61.00000 -1.50000 H36B 2 0.586437 0.866700 0.756325 61.00000 -1.50000 H36C 2 0.612301 0.930426 0.736406 61.00000 -1.50000 AFIX 0 C37A 1 0.570910 0.904390 0.666780 61.00000 0.06228 0.11779 = 0.07641 -0.02890 0.02768 0.00956 AFIX 23 H37A 2 0.618706 0.903718 0.681379 61.00000 -1.20000 H37B 2 0.579394 0.878312 0.644387 61.00000 -1.20000 AFIX 0 C38A 1 0.557269 0.969688 0.654535 61.00000 0.08643 0.11693 = 0.08257 -0.02866 0.03217 0.00722 AFIX 33 H38A 2 0.600936 0.984390 0.639967 61.00000 -1.50000 H38B 2 0.511182 0.971233 0.639193 61.00000 -1.50000 H38C 2 0.550644 0.996736 0.676327 61.00000 -1.50000 AFIX 0 same n1a > c18a N4A 4 0.691914 0.289973 0.453147 71.00000 0.24979 0.10080 = 0.09148 -0.02239 -0.04089 -0.02838 C41A 1 0.777237 0.299329 0.449201 71.00000 0.25413 0.10607 = 0.10774 -0.03219 -0.03458 -0.02258 AFIX 23 H41A 2 0.787834 0.344896 0.447397 71.00000 -1.20000 H41B 2 0.802505 0.283559 0.471954 71.00000 -1.20000 AFIX 0 C42A 1 0.811696 0.267119 0.416153 71.00000 0.25482 0.11696 = 0.09206 -0.04572 -0.03684 -0.02392 AFIX 33 H42A 2 0.866619 0.275328 0.415525 71.00000 -1.50000 H42B 2 0.802836 0.221778 0.417972 71.00000 -1.50000 H42C 2 0.788142 0.283211 0.393377 71.00000 -1.50000 AFIX 0 C43A 1 0.664736 0.223884 0.447324 71.00000 0.27349 0.10605 = 0.11153 -0.03380 -0.04455 -0.03551 AFIX 23 H43A 2 0.683974 0.209234 0.422964 71.00000 -1.20000 H43B 2 0.608422 0.224590 0.445835 71.00000 -1.20000 AFIX 0 C44A 1 0.687288 0.176425 0.476191 71.00000 0.32108 0.10225 = 0.13225 -0.02813 -0.06992 -0.04294 AFIX 33 H44A 2 0.666452 0.135249 0.469498 71.00000 -1.50000 H44B 2 0.742970 0.173830 0.477477 71.00000 -1.50000 H44C 2 0.667152 0.189241 0.500429 71.00000 -1.50000 AFIX 0 C45A 1 0.672670 0.309298 0.492549 71.00000 0.22855 0.07055 = 0.08163 -0.01297 -0.04539 -0.03931 AFIX 23 H45A 2 0.617640 0.301940 0.496726 71.00000 -1.20000 H45B 2 0.700998 0.281749 0.509873 71.00000 -1.20000 AFIX 0 C46A 1 0.690331 0.376612 0.502094 71.00000 0.19339 0.07055 = 0.09470 -0.01245 -0.01714 -0.04138 AFIX 33 H46A 2 0.676082 0.384788 0.527972 71.00000 -1.50000 H46B 2 0.744975 0.384306 0.498850 71.00000 -1.50000 H46C 2 0.661427 0.404543 0.485673 71.00000 -1.50000 AFIX 0 C47A 1 0.649849 0.331787 0.426144 71.00000 0.25242 0.12897 = 0.09131 -0.01575 -0.03416 -0.01370 AFIX 23 H47A 2 0.661047 0.376106 0.432423 71.00000 -1.20000 H47B 2 0.669881 0.323894 0.400859 71.00000 -1.20000 AFIX 0 C48A 1 0.565327 0.323139 0.425524 71.00000 0.24442 0.23721 = 0.04458 0.00728 -0.01764 -0.01883 AFIX 33 H48A 2 0.542794 0.351944 0.407351 71.00000 -1.50000 H48B 2 0.553319 0.279742 0.418593 71.00000 -1.50000 H48C 2 0.544466 0.332062 0.450222 71.00000 -1.50000 AFIX 0 PART 2 same n1a > c18a N1B 4 1.016254 0.408402 0.770046 -41.00000 0.05712 0.04467 = 0.05324 0.00350 -0.00203 0.00824 C11B 1 1.000559 0.412496 0.728722 -41.00000 0.05808 0.05409 = 0.05224 0.00452 -0.00068 0.00717 AFIX 23 H11C 2 1.016539 0.454526 0.719910 -41.00000 -1.20000 H11D 2 1.032765 0.381077 0.715898 -41.00000 -1.20000 AFIX 0 C12B 1 0.919280 0.402078 0.717290 -41.00000 0.05798 0.06672 = 0.05153 0.01206 -0.00159 0.00173 AFIX 33 H12D 2 0.915027 0.405664 0.690224 -41.00000 -1.50000 H12G 2 0.903013 0.360062 0.725080 -41.00000 -1.50000 H12H 2 0.886743 0.433706 0.729102 -41.00000 -1.50000 AFIX 0 C13B 1 0.980856 0.350152 0.786859 -41.00000 0.06486 0.04643 = 0.05109 0.00435 -0.00202 0.00426 AFIX 23 H13C 2 0.994833 0.348835 0.813495 -41.00000 -1.20000 H13D 2 0.924789 0.354684 0.785517 -41.00000 -1.20000 AFIX 0 C14B 1 1.001731 0.288130 0.769893 -41.00000 0.07172 0.04665 = 0.05780 0.00298 -0.01496 0.01657 AFIX 33 H14D 2 0.975333 0.254309 0.783135 -41.00000 -1.50000 H14G 2 0.986588 0.287720 0.743687 -41.00000 -1.50000 H14H 2 1.056907 0.281848 0.771775 -41.00000 -1.50000 AFIX 0 C15B 1 0.978963 0.465259 0.787903 -41.00000 0.05594 0.04672 = 0.06655 -0.00290 0.00760 -0.00178 AFIX 23 H15C 2 0.996684 0.503479 0.774838 -41.00000 -1.20000 H15D 2 0.923171 0.462236 0.784281 -41.00000 -1.20000 AFIX 0 C16B 1 0.994685 0.472677 0.828347 -41.00000 0.08840 0.09177 = 0.07217 -0.01525 0.00238 -0.00298 AFIX 33 H16D 2 0.968673 0.510261 0.837630 -41.00000 -1.50000 H16G 2 0.976037 0.435665 0.841737 -41.00000 -1.50000 H16H 2 1.049687 0.476985 0.832276 -41.00000 -1.50000 AFIX 0 C17B 1 1.101201 0.408205 0.777296 -41.00000 0.05465 0.06434 = 0.05915 0.01403 -0.00238 0.00542 AFIX 23 H17C 2 1.109187 0.411986 0.804432 -41.00000 -1.20000 H17D 2 1.121527 0.366817 0.769622 -41.00000 -1.20000 AFIX 0 C18B 1 1.147643 0.458120 0.758547 -41.00000 0.06619 0.10370 = 0.08181 0.03643 -0.01193 -0.01459 AFIX 33 H18D 2 1.201362 0.453108 0.765352 -41.00000 -1.50000 H18E 2 1.142150 0.454263 0.731548 -41.00000 -1.50000 H18F 2 1.129763 0.499604 0.766491 -41.00000 -1.50000 AFIX 0 same n1a > c18a N2B 4 0.746365 0.836722 0.456351 -51.00000 0.04499 0.06263 = 0.05918 0.01278 -0.00482 -0.00344 C21B 1 0.801193 0.880711 0.436754 -51.00000 0.04695 0.05861 = 0.06348 0.01274 0.00430 -0.00039 AFIX 23 H21C 2 0.789649 0.880116 0.409833 -51.00000 -1.20000 H21D 2 0.791981 0.923951 0.445816 -51.00000 -1.20000 AFIX 0 C22B 1 0.883948 0.865547 0.441943 -51.00000 0.04446 0.05207 = 0.08964 0.01351 0.00233 -0.00162 AFIX 33 H22D 2 0.914997 0.896194 0.428400 -51.00000 -1.50000 H22G 2 0.896632 0.867233 0.468440 -51.00000 -1.50000 H22H 2 0.894295 0.823304 0.432380 -51.00000 -1.50000 AFIX 0 C23B 1 0.758666 0.768943 0.444009 -51.00000 0.04996 0.06098 = 0.06337 0.01356 -0.00560 0.00108 AFIX 23 H23C 2 0.810064 0.755502 0.452077 -51.00000 -1.20000 H23D 2 0.721138 0.741997 0.456953 -51.00000 -1.20000 AFIX 0 C24B 1 0.751729 0.757817 0.403139 -51.00000 0.06524 0.06274 = 0.06811 0.01240 -0.00721 -0.00736 AFIX 33 H24D 2 0.760458 0.713257 0.397808 -51.00000 -1.50000 H24G 2 0.700529 0.769683 0.394852 -51.00000 -1.50000 H24H 2 0.789653 0.783218 0.389965 -51.00000 -1.50000 AFIX 0 C25B 1 0.667586 0.859662 0.445750 -51.00000 0.04405 0.06658 = 0.05940 0.01147 -0.00167 0.00004 AFIX 23 H25C 2 0.662801 0.903726 0.454215 -51.00000 -1.20000 H25D 2 0.664414 0.860049 0.418289 -51.00000 -1.20000 AFIX 0 C26B 1 0.600483 0.824288 0.460082 -51.00000 0.04971 0.10935 = 0.08331 0.03639 -0.00726 -0.01893 AFIX 133 H26D 2 0.613415 0.779647 0.462144 -51.00000 -1.50000 H26G 2 0.557568 0.829394 0.442928 -51.00000 -1.50000 H26H 2 0.586335 0.840558 0.484599 -51.00000 -1.50000 AFIX 0 C27B 1 0.758022 0.834722 0.498175 -51.00000 0.05592 0.06344 = 0.06156 0.01225 -0.00416 -0.00879 AFIX 23 H27C 2 0.714860 0.811576 0.509401 -51.00000 -1.20000 H27D 2 0.804956 0.810502 0.503412 -51.00000 -1.20000 AFIX 0 C28B 1 0.764384 0.897376 0.517002 -51.00000 0.12767 0.07000 = 0.06150 0.00683 -0.02150 -0.01050 AFIX 33 H28D 2 0.771750 0.891162 0.543741 -51.00000 -1.50000 H28E 2 0.807945 0.920405 0.506779 -51.00000 -1.50000 H28F 2 0.717614 0.921482 0.512785 -51.00000 -1.50000 AFIX 0 same n1a > c18a N3B 4 0.508232 0.840276 0.708338 -61.00000 0.06172 0.09895 = 0.06246 -0.03208 0.00500 0.01502 C31B 1 0.439207 0.854343 0.684447 -61.00000 0.05871 0.10539 = 0.06326 -0.02445 0.00420 0.00940 AFIX 23 H31C 2 0.392848 0.844142 0.698906 -61.00000 -1.20000 H31D 2 0.438196 0.899998 0.679257 -61.00000 -1.20000 AFIX 0 C32B 1 0.435541 0.819700 0.647974 -61.00000 0.08425 0.12358 = 0.06664 -0.03145 0.00083 0.00701 AFIX 33 H32D 2 0.389172 0.831860 0.634621 -61.00000 -1.50000 H32G 2 0.480265 0.830357 0.632943 -61.00000 -1.50000 H32H 2 0.434801 0.774357 0.652642 -61.00000 -1.50000 AFIX 0 C33B 1 0.515225 0.770177 0.714993 -61.00000 0.06149 0.09940 = 0.06411 -0.03176 0.00157 0.01386 AFIX 23 H33C 2 0.530938 0.750167 0.691377 -61.00000 -1.20000 H33D 2 0.556764 0.763248 0.733142 -61.00000 -1.20000 AFIX 0 C34B 1 0.445358 0.736841 0.728920 -61.00000 0.06926 0.10692 = 0.08344 -0.02641 0.00414 0.00876 AFIX 33 H34D 2 0.456674 0.692102 0.732160 -61.00000 -1.50000 H34G 2 0.429882 0.754906 0.752799 -61.00000 -1.50000 H34H 2 0.403963 0.741778 0.710884 -61.00000 -1.50000 AFIX 0 C35B 1 0.498350 0.875886 0.744508 -61.00000 0.06587 0.09663 = 0.06042 -0.03126 0.00772 0.01655 AFIX 23 H35C 2 0.487594 0.920459 0.738692 -61.00000 -1.20000 H35D 2 0.453433 0.858791 0.757717 -61.00000 -1.20000 AFIX 0 C36B 1 0.565843 0.872980 0.770031 -61.00000 0.07484 0.08811 = 0.07123 -0.02658 -0.00115 0.00696 AFIX 33 H36D 2 0.554980 0.897005 0.792642 -61.00000 -1.50000 H36G 2 0.576207 0.829131 0.776589 -61.00000 -1.50000 H36H 2 0.610426 0.890904 0.757531 -61.00000 -1.50000 AFIX 0 C37B 1 0.581151 0.860624 0.688851 -61.00000 0.06196 0.10821 = 0.06777 -0.03166 0.00957 0.01271 AFIX 23 H37C 2 0.607929 0.822527 0.680012 -61.00000 -1.20000 H37D 2 0.567061 0.885570 0.666680 -61.00000 -1.20000 AFIX 0 C38B 1 0.635574 0.898394 0.711674 -61.00000 0.08154 0.13199 = 0.08911 -0.03722 0.00008 -0.00256 AFIX 133 H38D 2 0.680542 0.908687 0.696728 -61.00000 -1.50000 H38E 2 0.651156 0.874001 0.733478 -61.00000 -1.50000 H38F 2 0.610708 0.937260 0.719782 -61.00000 -1.50000 AFIX 0 same n1a > c18a N4B 4 0.723964 0.287918 0.446298 -71.00000 0.26029 0.11065 = 0.11273 -0.01432 -0.04187 -0.02073 C41B 1 0.808782 0.269677 0.451332 -71.00000 0.27018 0.14720 = 0.13553 -0.01117 -0.03706 -0.00588 AFIX 23 H41C 2 0.841707 0.304530 0.442748 -71.00000 -1.20000 H41D 2 0.819518 0.262192 0.477969 -71.00000 -1.20000 AFIX 0 C42B 1 0.826077 0.211887 0.429615 -71.00000 0.31039 0.17586 = 0.18259 -0.04443 -0.03422 0.00894 AFIX 33 H42D 2 0.879795 0.200670 0.432944 -71.00000 -1.50000 H42E 2 0.793838 0.177351 0.438379 -71.00000 -1.50000 H42F 2 0.815982 0.219604 0.403228 -71.00000 -1.50000 AFIX 0 C43B 1 0.674905 0.241705 0.465885 -71.00000 0.27476 0.11134 = 0.12616 -0.01799 -0.02817 -0.02280 AFIX 23 H43C 2 0.697261 0.234833 0.490808 -71.00000 -1.20000 H43D 2 0.624596 0.261708 0.469715 -71.00000 -1.20000 AFIX 0 C44B 1 0.661176 0.179177 0.449255 -71.00000 0.33610 0.13595 = 0.19174 -0.03485 -0.02099 -0.03959 AFIX 33 H44D 2 0.627876 0.154667 0.465607 -71.00000 -1.50000 H44E 2 0.636728 0.184241 0.424960 -71.00000 -1.50000 H44F 2 0.709830 0.157205 0.446180 -71.00000 -1.50000 AFIX 0 C45B 1 0.726478 0.352652 0.463394 -71.00000 0.24543 0.11161 = 0.12629 -0.01842 -0.03616 -0.02593 AFIX 23 H45C 2 0.778264 0.369512 0.458998 -71.00000 -1.20000 H45D 2 0.690866 0.379331 0.449045 -71.00000 -1.20000 AFIX 0 C46B 1 0.709074 0.362556 0.503158 -71.00000 0.15914 0.08347 = 0.10889 0.01028 -0.06943 -0.00560 AFIX 33 H46D 2 0.713625 0.407315 0.509106 -71.00000 -1.50000 H46E 2 0.657024 0.348402 0.508350 -71.00000 -1.50000 H46F 2 0.745039 0.338515 0.518373 -71.00000 -1.50000 AFIX 0 C47B 1 0.707824 0.288362 0.405410 -71.00000 0.27350 0.12869 = 0.12170 -0.00942 -0.03447 -0.01158 AFIX 23 H47C 2 0.710968 0.244237 0.396873 -71.00000 -1.20000 H47D 2 0.654036 0.301422 0.402435 -71.00000 -1.20000 AFIX 0 C48B 1 0.753206 0.326454 0.378831 -71.00000 0.28337 0.14478 = 0.14794 0.01726 -0.01724 0.00916 AFIX 33 H48D 2 0.733570 0.320177 0.353614 -71.00000 -1.50000 H48E 2 0.749300 0.370974 0.385476 -71.00000 -1.50000 H48F 2 0.806681 0.313336 0.379870 -71.00000 -1.50000 AFIX 0 PART 2 C1S 1 0.896536 0.529841 0.882347 -71.00000 0.14616 0.14197 = 0.07918 0.02489 -0.00265 -0.02512 AFIX 23 H1S1 2 0.846816 0.541707 0.893274 -71.00000 -1.20000 H1S2 2 0.896677 0.546279 0.856618 -71.00000 -1.20000 AFIX 0 CL1S 5 0.896398 0.451787 0.878896 -71.00000 0.07940 0.12942 = 0.04455 0.01077 -0.00106 -0.01271 CL2S 5 0.963507 0.570847 0.905800 -71.00000 0.15634 0.17084 = 0.08653 0.02544 0.01191 -0.04347 PART 1 C2T 1 1.003903 0.498831 0.944426 71.00000 0.20324 0.18507 = 0.12786 0.02112 -0.00452 -0.01821 AFIX 23 H2T1 2 1.005131 0.461371 0.960710 71.00000 -1.20000 H2T2 2 1.004508 0.536647 0.960428 71.00000 -1.20000 AFIX 0 CL3T 5 0.921949 0.498091 0.918338 71.00000 0.20245 0.19959 = 0.13859 0.02095 -0.00815 -0.02406 CL4T 5 1.082775 0.498973 0.916161 71.00000 0.20991 0.17070 = 0.10761 0.02594 -0.00009 -0.00968 PART 3 C2U 1 1.121968 0.518280 0.913273 81.00000 0.13546 0.08908 = 0.12340 0.02213 -0.04481 -0.01946 AFIX 23 H2U1 2 1.138718 0.556027 0.899445 81.00000 -1.20000 H2U2 2 1.141295 0.521676 0.939036 81.00000 -1.20000 AFIX 0 CL3U 5 1.023559 0.515273 0.913883 81.00000 0.12828 0.13200 = 0.06755 0.03799 -0.04067 -0.02506 CL4U 5 1.159485 0.452041 0.892582 81.00000 0.12422 0.06698 = 0.13559 0.02758 -0.06525 -0.02687 PART 2 C2S 1 1.187500 0.514884 0.898711 91.00000 0.12482 0.07971 = 0.13441 0.01045 -0.04208 -0.00600 AFIX 23 H2S1 2 1.187666 0.554002 0.883842 91.00000 -1.20000 H2S2 2 1.135154 0.508540 0.908243 91.00000 -1.20000 AFIX 0 CL3S 5 1.248872 0.523811 0.935940 91.00000 0.09765 0.09626 = 0.09489 0.04039 -0.02836 -0.01472 CL4S 5 1.211422 0.452030 0.869976 91.00000 0.09436 0.05553 = 0.21667 -0.03953 -0.05428 0.00729 PART 1 C3S 1 1.300466 0.637595 0.812558 101.00000 0.16801 0.18306 = 0.19588 0.02428 0.02456 0.12226 AFIX 23 H3S1 2 1.257910 0.664491 0.821087 101.00000 -1.20000 H3S2 2 1.346773 0.650149 0.826396 101.00000 -1.20000 AFIX 0 CL5S 5 1.314916 0.649586 0.766374 101.00000 0.14845 0.21398 = 0.18547 0.06148 0.03585 0.12018 CL6S 5 1.279349 0.559225 0.822533 101.00000 0.20690 0.18243 = 0.20403 0.02476 0.00316 0.09097 PART 2 C3T 1 1.325229 0.641965 0.813185 -101.00000 0.17459 0.20027 = 0.20135 0.01261 0.03047 0.10963 AFIX 23 H3T1 2 1.282970 0.667430 0.823430 -101.00000 -1.20000 H3T2 2 1.361882 0.670893 0.801175 -101.00000 -1.20000 AFIX 0 CL5T 5 1.289498 0.590218 0.780237 -101.00000 0.18881 0.22207 = 0.20827 0.01527 0.00408 0.09326 CL6T 5 1.370499 0.602167 0.849192 -101.00000 0.19837 0.24786 = 0.21617 0.00350 0.03127 0.09555 HKLF 4 REM P17026 in P2(1)2(1)2(1) REM R1 = 0.1006 for 18248 Fo > 4sig(Fo) and 0.1439 for all 27477 data REM 2341 parameters refined using 8929 restraints END WGHT 0.1512 15.9617 REM Highest difference peak 0.726, deepest hole -0.575, 1-sigma level 0.072 Q1 1 1.2332 0.4565 0.8436 11.00000 0.05 0.73 Q2 1 1.3610 0.6797 0.8202 11.00000 0.05 0.66 Q3 1 1.1294 0.4600 0.9091 11.00000 0.05 0.57 Q4 1 0.5521 1.0070 0.6028 11.00000 0.05 0.56 Q5 1 1.3102 0.6499 0.7980 11.00000 0.05 0.51 Q6 1 1.2349 0.4462 0.8887 11.00000 0.05 0.48 Q7 1 1.2363 0.5422 0.8535 11.00000 0.05 0.48 Q8 1 1.2257 0.5330 0.8804 11.00000 0.05 0.45 Q9 1 0.4988 0.9641 0.5906 11.00000 0.05 0.44 Q10 1 1.2294 0.4688 0.9119 11.00000 0.05 0.43 Q11 1 1.2223 0.5089 0.9178 11.00000 0.05 0.41 Q12 1 1.2784 0.5098 0.9180 11.00000 0.05 0.40 Q13 1 1.1801 0.5281 0.9072 11.00000 0.05 0.39 Q14 1 1.2454 0.5385 0.9402 11.00000 0.05 0.38 Q15 1 1.1894 0.4457 0.8782 11.00000 0.05 0.36 Q16 1 1.1733 0.5192 0.8852 11.00000 0.05 0.34 Q17 1 1.2723 0.6403 0.8382 11.00000 0.05 0.33 Q18 1 0.6426 0.2881 0.4256 11.00000 0.05 0.32 Q19 1 1.2395 0.4901 0.9360 11.00000 0.05 0.32 Q20 1 0.5857 0.3900 0.4306 11.00000 0.05 0.30 ; _shelx_res_checksum 76901 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.77133(7) 0.48957(5) 0.62105(3) 0.0313(3) Uani 1 1 d D U . . . C1 C 0.7586(4) 0.4816(4) 0.67349(19) 0.0363(16) Uani 1 1 d D . . A 1 N1 N 0.7497(3) 0.4824(3) 0.70570(15) 0.0388(15) Uani 1 1 d D . . A 1 B1 B 0.7415(5) 0.4931(5) 0.7484(2) 0.047(2) Uani 1 1 d D . . A 1 C111 C 0.7509(5) 0.4241(4) 0.7677(2) 0.053(2) Uani 1 1 d D . . A 1 C112 C 0.7776(8) 0.4131(6) 0.8027(3) 0.086(4) Uani 1 1 d D . . A 1 H112 H 0.7917 0.4481 0.8175 0.103 Uiso 1 1 calc R U . A 1 C113 C 0.7850(9) 0.3534(7) 0.8177(4) 0.109(6) Uani 1 1 d D . . A 1 H113 H 0.8068 0.3482 0.8417 0.130 Uiso 1 1 calc R U . A 1 C114 C 0.7608(9) 0.3014(7) 0.7979(4) 0.104(5) Uani 1 1 d D . . A 1 H114 H 0.7647 0.2605 0.8083 0.124 Uiso 1 1 calc R U . A 1 C115 C 0.7306(9) 0.3100(6) 0.7628(4) 0.099(5) Uani 1 1 d D . . A 1 H115 H 0.7134 0.2752 0.7486 0.119 Uiso 1 1 calc R U . A 1 C116 C 0.7262(8) 0.3712(5) 0.7487(3) 0.075(3) Uani 1 1 d D . . A 1 H116 H 0.7049 0.3768 0.7247 0.090 Uiso 1 1 calc R U . A 1 C121 C 0.6562(4) 0.5210(5) 0.7565(2) 0.053(2) Uani 1 1 d D . . A 1 C122 C 0.6367(6) 0.5419(7) 0.7919(2) 0.077(4) Uani 1 1 d D . . A 1 H122 H 0.6724 0.5365 0.8115 0.093 Uiso 1 1 calc R U . A 1 C123 C 0.5671(6) 0.5707(9) 0.7998(3) 0.099(5) Uani 1 1 d D . . A 1 H123 H 0.5564 0.5849 0.8243 0.119 Uiso 1 1 calc R U . A 1 C124 C 0.5141(6) 0.5784(7) 0.7721(3) 0.079(4) Uani 1 1 d D . . A 1 H124 H 0.4665 0.5977 0.7771 0.095 Uiso 1 1 calc R U . A 1 C125 C 0.5313(5) 0.5577(5) 0.7370(2) 0.058(3) Uani 1 1 d D . . A 1 H125 H 0.4950 0.5627 0.7176 0.070 Uiso 1 1 calc R U . A 1 C126 C 0.6011(4) 0.5296(5) 0.7293(2) 0.048(2) Uani 1 1 d D . . A 1 H126 H 0.6114 0.5158 0.7047 0.057 Uiso 1 1 calc R U . A 1 C131 C 0.8034(5) 0.5462(4) 0.7598(2) 0.046(2) Uani 1 1 d D . . A 1 C132 C 0.8234(8) 0.5626(6) 0.7961(3) 0.080(4) Uani 1 1 d D . . A 1 H132 H 0.8052 0.5371 0.8159 0.096 Uiso 1 1 calc R U . A 1 C133 C 0.8688(10) 0.6148(7) 0.8050(3) 0.099(5) Uani 1 1 d D . . A 1 H133 H 0.8799 0.6238 0.8303 0.118 Uiso 1 1 calc R U . A 1 C134 C 0.8972(7) 0.6525(6) 0.7779(3) 0.072(3) Uani 1 1 d D . . A 1 H134 H 0.9296 0.6868 0.7838 0.086 Uiso 1 1 calc R U . A 1 C135 C 0.8775(6) 0.6396(5) 0.7420(3) 0.059(2) Uani 1 1 d D . . A 1 H135 H 0.8944 0.6666 0.7226 0.071 Uiso 1 1 calc R U . A 1 C136 C 0.8330(5) 0.5871(4) 0.7332(2) 0.046(2) Uani 1 1 d D . . A 1 H136 H 0.8223 0.5789 0.7078 0.055 Uiso 1 1 calc R U . A 1 C2 C 0.7786(4) 0.5069(3) 0.5687(2) 0.0331(15) Uani 1 1 d . . . B 1 N2 N 0.7812(4) 0.5213(3) 0.53816(16) 0.0346(13) Uani 1 1 d . . . B 1 B2 B 0.7777(6) 0.5540(4) 0.4989(2) 0.0381(19) Uani 1 1 d . . . B 1 C211 C 0.8086(5) 0.5047(4) 0.4678(2) 0.0451(19) Uani 1 1 d . . . B 1 C212 C 0.7815(8) 0.5052(6) 0.4309(3) 0.079(4) Uani 1 1 d . . . B 1 H212 H 0.7378 0.5296 0.4250 0.095 Uiso 1 1 calc R U . B 1 C213 C 0.8169(12) 0.4711(9) 0.4032(3) 0.117(7) Uani 1 1 d . . . B 1 H213 H 0.7978 0.4731 0.3785 0.141 Uiso 1 1 calc R U . B 1 C214 C 0.8777(11) 0.4353(8) 0.4105(3) 0.104(6) Uani 1 1 d . . . B 1 H214 H 0.9003 0.4112 0.3912 0.125 Uiso 1 1 calc R U . B 1 C215 C 0.9081(8) 0.4333(7) 0.4462(3) 0.083(4) Uani 1 1 d . . . B 1 H215 H 0.9521 0.4089 0.4514 0.100 Uiso 1 1 calc R U . B 1 C216 C 0.8730(6) 0.4675(5) 0.4741(3) 0.056(2) Uani 1 1 d . . . B 1 H216 H 0.8935 0.4656 0.4985 0.067 Uiso 1 1 calc R U . B 1 C221 C 0.6899(5) 0.5765(4) 0.4926(2) 0.0403(18) Uani 1 1 d . . . B 1 C222 C 0.6731(6) 0.6200(5) 0.4644(3) 0.059(3) Uani 1 1 d . . . B 1 H222 H 0.7136 0.6368 0.4500 0.070 Uiso 1 1 calc R U . B 1 C223 C 0.5995(6) 0.6392(5) 0.4572(3) 0.064(3) Uani 1 1 d . . . B 1 H223 H 0.5902 0.6683 0.4377 0.077 Uiso 1 1 calc R U . B 1 C224 C 0.5395(6) 0.6166(5) 0.4777(3) 0.063(3) Uani 1 1 d . . . B 1 H224 H 0.4888 0.6295 0.4724 0.075 Uiso 1 1 calc R U . B 1 C225 C 0.5547(6) 0.5741(5) 0.5066(3) 0.058(2) Uani 1 1 d . . . B 1 H225 H 0.5143 0.5583 0.5215 0.069 Uiso 1 1 calc R U . B 1 C226 C 0.6292(5) 0.5554(4) 0.5131(2) 0.046(2) Uani 1 1 d . . . B 1 H226 H 0.6387 0.5266 0.5328 0.055 Uiso 1 1 calc R U . B 1 C231 C 0.8361(4) 0.6129(4) 0.5001(2) 0.0371(17) Uani 1 1 d . . . B 1 C232 C 0.8729(5) 0.6350(4) 0.4681(2) 0.0433(19) Uani 1 1 d . . . B 1 H232 H 0.8635 0.6144 0.4452 0.052 Uiso 1 1 calc R U . B 1 C233 C 0.9224(5) 0.6856(5) 0.4686(3) 0.051(2) Uani 1 1 d . . . B 1 H233 H 0.9460 0.6987 0.4461 0.061 Uiso 1 1 calc R U . B 1 C234 C 0.9383(5) 0.7176(5) 0.5014(3) 0.050(2) Uani 1 1 d . . . B 1 H234 H 0.9724 0.7522 0.5018 0.060 Uiso 1 1 calc R U . B 1 C235 C 0.9026(5) 0.6972(4) 0.5329(3) 0.047(2) Uani 1 1 d . . . B 1 H235 H 0.9127 0.7180 0.5557 0.057 Uiso 1 1 calc R U . B 1 C236 C 0.8521(5) 0.6471(4) 0.5327(2) 0.0387(17) Uani 1 1 d . . . B 1 H236 H 0.8275 0.6354 0.5552 0.046 Uiso 1 1 calc R U . B 1 C3 C 0.8800(4) 0.4892(4) 0.62502(19) 0.0347(15) Uani 1 1 d . . . C 1 N3 N 0.9461(4) 0.4845(3) 0.62540(17) 0.0354(13) Uani 1 1 d . . . C 1 B3 B 1.0355(5) 0.4843(5) 0.6226(3) 0.041(2) Uani 1 1 d . . . C 1 C311 C 1.0560(4) 0.4955(4) 0.5788(2) 0.0432(19) Uani 1 1 d . . . C 1 C312 C 1.1210(6) 0.4701(6) 0.5623(3) 0.067(3) Uani 1 1 d . . . C 1 H312 H 1.1547 0.4454 0.5769 0.080 Uiso 1 1 calc R U . C 1 C313 C 1.1378(7) 0.4801(8) 0.5247(3) 0.084(4) Uani 1 1 d . . . C 1 H313 H 1.1825 0.4623 0.5142 0.101 Uiso 1 1 calc R U . C 1 C314 C 1.0898(6) 0.5156(7) 0.5029(3) 0.080(4) Uani 1 1 d . . . C 1 H314 H 1.1011 0.5224 0.4774 0.096 Uiso 1 1 calc R U . C 1 C315 C 1.0265(6) 0.5404(7) 0.5184(3) 0.068(3) Uani 1 1 d . . . C 1 H315 H 0.9926 0.5643 0.5034 0.082 Uiso 1 1 calc R U . C 1 C316 C 1.0102(5) 0.5316(5) 0.5561(2) 0.049(2) Uani 1 1 d . . . C 1 H316 H 0.9663 0.5511 0.5663 0.059 Uiso 1 1 calc R U . C 1 C321 C 1.0665(5) 0.4156(4) 0.6369(2) 0.047(2) Uani 1 1 d . . . C 1 C322 C 1.1416(7) 0.4090(5) 0.6497(3) 0.068(3) Uani 1 1 d . . . C 1 H322 H 1.1744 0.4445 0.6499 0.081 Uiso 1 1 calc R U . C 1 C323 C 1.1693(9) 0.3502(6) 0.6622(4) 0.086(4) Uani 1 1 d . . . C 1 H323 H 1.2199 0.3469 0.6714 0.104 Uiso 1 1 calc R U . C 1 C324 C 1.1239(9) 0.2980(6) 0.6611(4) 0.090(4) Uani 1 1 d . . . C 1 H324 H 1.1434 0.2586 0.6689 0.108 Uiso 1 1 calc R U . C 1 C325 C 1.0490(9) 0.3028(5) 0.6486(4) 0.078(4) Uani 1 1 d . . . C 1 H325 H 1.0164 0.2672 0.6487 0.093 Uiso 1 1 calc R U . C 1 C326 C 1.0225(7) 0.3618(4) 0.6358(3) 0.058(3) Uani 1 1 d . . . C 1 H326 H 0.9723 0.3645 0.6260 0.070 Uiso 1 1 calc R U . C 1 C331 C 1.0663(4) 0.5396(4) 0.6500(2) 0.0380(17) Uani 1 1 d . . . C 1 C332 C 1.1399(5) 0.5645(4) 0.6456(3) 0.049(2) Uani 1 1 d . . . C 1 H332 H 1.1701 0.5511 0.6252 0.058 Uiso 1 1 calc R U . C 1 C333 C 1.1696(5) 0.6082(5) 0.6703(4) 0.066(3) Uani 1 1 d . . . C 1 H333 H 1.2196 0.6241 0.6664 0.079 Uiso 1 1 calc R U . C 1 C334 C 1.1285(6) 0.6290(5) 0.7002(3) 0.061(3) Uani 1 1 d . . . C 1 H334 H 1.1492 0.6588 0.7171 0.073 Uiso 1 1 calc R U . C 1 C335 C 1.0555(5) 0.6051(4) 0.7052(3) 0.048(2) Uani 1 1 d . . . C 1 H335 H 1.0257 0.6184 0.7257 0.058 Uiso 1 1 calc R U . C 1 C336 C 1.0263(5) 0.5621(4) 0.6802(2) 0.0388(17) Uani 1 1 d . . . C 1 H336 H 0.9760 0.5471 0.6841 0.047 Uiso 1 1 calc R U . C 1 C4 C 0.7675(4) 0.5783(4) 0.62836(18) 0.0334(16) Uani 1 1 d . . . D 1 N4 N 0.7647(4) 0.6325(3) 0.63279(16) 0.0332(13) Uani 1 1 d . . . D 1 B4 B 0.7668(5) 0.7050(4) 0.6383(2) 0.0350(17) Uani 1 1 d . . . D 1 C411 C 0.8546(4) 0.7280(4) 0.6317(2) 0.0336(16) Uani 1 1 d . . . D 1 C412 C 0.8738(5) 0.7894(4) 0.6210(2) 0.0373(16) Uani 1 1 d . . . D 1 H412 H 0.8337 0.8183 0.6161 0.045 Uiso 1 1 calc R U . D 1 C413 C 0.9481(5) 0.8100(4) 0.6172(2) 0.0432(18) Uani 1 1 d . . . D 1 H413 H 0.9584 0.8518 0.6096 0.052 Uiso 1 1 calc R U . D 1 C414 C 1.0076(5) 0.7690(4) 0.6246(3) 0.048(2) Uani 1 1 d . . . D 1 H414 H 1.0589 0.7830 0.6228 0.057 Uiso 1 1 calc R U . D 1 C415 C 0.9916(5) 0.7077(4) 0.6345(2) 0.045(2) Uani 1 1 d . . . D 1 H415 H 1.0319 0.6788 0.6387 0.054 Uiso 1 1 calc R U . D 1 C416 C 0.9168(4) 0.6885(4) 0.6381(2) 0.0396(18) Uani 1 1 d . . . D 1 H416 H 0.9071 0.6463 0.6453 0.048 Uiso 1 1 calc R U . D 1 C421 C 0.7394(4) 0.7189(4) 0.6810(2) 0.0399(17) Uani 1 1 d . . . D 1 C422 C 0.7629(5) 0.7730(5) 0.7000(3) 0.053(2) Uani 1 1 d . . . D 1 H422 H 0.7957 0.8021 0.6879 0.064 Uiso 1 1 calc R U . D 1 C423 C 0.7392(6) 0.7851(6) 0.7362(3) 0.069(3) Uani 1 1 d . . . D 1 H423 H 0.7558 0.8223 0.7483 0.083 Uiso 1 1 calc R U . D 1 C424 C 0.6930(7) 0.7448(6) 0.7545(3) 0.073(3) Uani 1 1 d . . . D 1 H424 H 0.6782 0.7529 0.7794 0.087 Uiso 1 1 calc R U . D 1 C425 C 0.6672(7) 0.6908(6) 0.7359(3) 0.067(3) Uani 1 1 d . . . D 1 H425 H 0.6342 0.6621 0.7480 0.080 Uiso 1 1 calc R U . D 1 C426 C 0.6905(5) 0.6799(5) 0.6996(3) 0.051(2) Uani 1 1 d . . . D 1 H426 H 0.6717 0.6437 0.6871 0.062 Uiso 1 1 calc R U . D 1 C431 C 0.7078(4) 0.7368(4) 0.6089(2) 0.0390(18) Uani 1 1 d . . . D 1 C432 C 0.6882(5) 0.8004(4) 0.6113(3) 0.049(2) Uani 1 1 d . . . D 1 H432 H 0.7072 0.8247 0.6314 0.059 Uiso 1 1 calc R U . D 1 C433 C 0.6415(6) 0.8293(5) 0.5850(3) 0.059(3) Uani 1 1 d . . . D 1 H433 H 0.6306 0.8728 0.5870 0.070 Uiso 1 1 calc R U . D 1 C434 C 0.6110(6) 0.7951(6) 0.5560(3) 0.068(3) Uani 1 1 d . . . D 1 H434 H 0.5792 0.8149 0.5382 0.082 Uiso 1 1 calc R U . D 1 C435 C 0.6272(6) 0.7320(6) 0.5532(3) 0.062(3) Uani 1 1 d . . . D 1 H435 H 0.6055 0.7078 0.5337 0.074 Uiso 1 1 calc R U . D 1 C436 C 0.6754(5) 0.7037(5) 0.5789(2) 0.048(2) Uani 1 1 d . . . D 1 H436 H 0.6870 0.6603 0.5761 0.057 Uiso 1 1 calc R U . D 1 C5 C 0.6629(9) 0.483(4) 0.6192(15) 0.030(5) Uani 0.497(12) 1 d D U P A 1 N5 N 0.5962(9) 0.4795(16) 0.6157(11) 0.038(4) Uani 0.503(12) 1 d D U P A 1 B5 B 0.5087(10) 0.4661(10) 0.6209(6) 0.043(3) Uani 0.503(12) 1 d D U P A 1 C511 C 0.4716(15) 0.5270(10) 0.6405(8) 0.050(4) Uani 0.503(12) 1 d D U P A 1 C512 C 0.4042(15) 0.5219(11) 0.6609(8) 0.058(5) Uani 0.503(12) 1 d D U P A 1 H512 H 0.3824 0.4815 0.6646 0.070 Uiso 0.503(12) 1 calc R U P A 1 C513 C 0.3679(15) 0.5739(11) 0.6761(8) 0.066(5) Uani 0.503(12) 1 d D U P A 1 H513 H 0.3231 0.5688 0.6905 0.079 Uiso 0.503(12) 1 calc R U P A 1 C514 C 0.3972(16) 0.6327(11) 0.6699(9) 0.066(5) Uani 0.503(12) 1 d D U P A 1 H514 H 0.3708 0.6686 0.6788 0.079 Uiso 0.503(12) 1 calc R U P A 1 C515 C 0.4649(19) 0.6399(12) 0.6510(11) 0.068(5) Uani 0.503(12) 1 d D U P A 1 H515 H 0.4859 0.6805 0.6473 0.081 Uiso 0.503(12) 1 calc R U P A 1 C516 C 0.5026(19) 0.5863(11) 0.6372(12) 0.058(5) Uani 0.503(12) 1 d D U P A 1 H516 H 0.5505 0.5912 0.6253 0.069 Uiso 0.503(12) 1 calc R U P A 1 C521 C 0.4680(12) 0.4563(14) 0.5805(5) 0.047(4) Uani 0.503(12) 1 d D U P A 1 C522 C 0.3903(11) 0.4664(13) 0.5746(6) 0.055(5) Uani 0.503(12) 1 d D U P A 1 H522 H 0.3601 0.4814 0.5946 0.066 Uiso 0.503(12) 1 calc R U P A 1 C523 C 0.3552(13) 0.4550(13) 0.5401(6) 0.068(5) Uani 0.503(12) 1 d D U P A 1 H523 H 0.3021 0.4620 0.5370 0.081 Uiso 0.503(12) 1 calc R U P A 1 C524 C 0.3980(13) 0.4339(14) 0.5112(6) 0.070(5) Uani 0.503(12) 1 d D U P A 1 H524 H 0.3754 0.4287 0.4874 0.084 Uiso 0.503(12) 1 calc R U P A 1 C525 C 0.4733(13) 0.4201(14) 0.5160(6) 0.065(5) Uani 0.503(12) 1 d D U P A 1 H525 H 0.5027 0.4030 0.4963 0.077 Uiso 0.503(12) 1 calc R U P A 1 C526 C 0.5063(13) 0.4319(14) 0.5508(6) 0.053(4) Uani 0.503(12) 1 d D U P A 1 H526 H 0.5588 0.4222 0.5539 0.064 Uiso 0.503(12) 1 calc R U P A 1 C531 C 0.4987(13) 0.4012(10) 0.6443(7) 0.051(4) Uani 0.503(12) 1 d D U P A 1 C532 C 0.4309(14) 0.3672(11) 0.6442(7) 0.061(5) Uani 0.503(12) 1 d D U P A 1 H532 H 0.3891 0.3837 0.6305 0.073 Uiso 0.503(12) 1 calc R U P A 1 C533 C 0.4207(15) 0.3107(12) 0.6629(9) 0.073(6) Uani 0.503(12) 1 d D U P A 1 H533 H 0.3734 0.2891 0.6616 0.088 Uiso 0.503(12) 1 calc R U P A 1 C534 C 0.4804(16) 0.2865(14) 0.6834(9) 0.074(6) Uani 0.503(12) 1 d D U P A 1 H534 H 0.4748 0.2478 0.6963 0.089 Uiso 0.503(12) 1 calc R U P A 1 C535 C 0.5481(16) 0.3190(14) 0.6849(9) 0.065(6) Uani 0.503(12) 1 d D U P A 1 H535 H 0.5894 0.3027 0.6990 0.078 Uiso 0.503(12) 1 calc R U P A 1 C536 C 0.5567(16) 0.3756(14) 0.6658(10) 0.055(6) Uani 0.503(12) 1 d D U P A 1 H536 H 0.6038 0.3973 0.6676 0.066 Uiso 0.503(12) 1 calc R U P A 1 C5E C 0.6652(10) 0.483(4) 0.6139(15) 0.034(6) Uani 0.497(12) 1 d D U P A 2 N5E N 0.6004(9) 0.4713(18) 0.6147(12) 0.043(5) Uani 0.497(12) 1 d D U P A 2 B5E B 0.5135(11) 0.4547(10) 0.6168(6) 0.050(4) Uani 0.497(12) 1 d D U P A 2 C11E C 0.4709(14) 0.5115(10) 0.6382(8) 0.050(4) Uani 0.497(12) 1 d D U P A 2 C12E C 0.4017(15) 0.5011(11) 0.6560(9) 0.061(5) Uani 0.497(12) 1 d D U P A 2 H12E H 0.3813 0.4598 0.6566 0.073 Uiso 0.497(12) 1 calc R U P A 2 C13E C 0.3612(15) 0.5496(11) 0.6730(9) 0.065(5) Uani 0.497(12) 1 d D U P A 2 H13E H 0.3155 0.5405 0.6861 0.079 Uiso 0.497(12) 1 calc R U P A 2 C14E C 0.3871(15) 0.6103(11) 0.6709(9) 0.063(5) Uani 0.497(12) 1 d D U P A 2 H14E H 0.3578 0.6435 0.6813 0.075 Uiso 0.497(12) 1 calc R U P A 2 C15E C 0.4551(17) 0.6230(11) 0.6538(10) 0.059(5) Uani 0.497(12) 1 d D U P A 2 H15E H 0.4749 0.6645 0.6532 0.071 Uiso 0.497(12) 1 calc R U P A 2 C16E C 0.4951(18) 0.5732(11) 0.6371(10) 0.051(4) Uani 0.497(12) 1 d D U P A 2 H16E H 0.5412 0.5824 0.6243 0.061 Uiso 0.497(12) 1 calc R U P A 2 C21E C 0.4834(12) 0.4495(14) 0.5742(6) 0.050(4) Uani 0.497(12) 1 d D U P A 2 C22E C 0.4121(12) 0.4695(12) 0.5625(6) 0.055(4) Uani 0.497(12) 1 d D U P A 2 H22E H 0.3799 0.4903 0.5798 0.066 Uiso 0.497(12) 1 calc R U P A 2 C23E C 0.3857(13) 0.4603(13) 0.5261(6) 0.062(5) Uani 0.497(12) 1 d D U P A 2 H23E H 0.3345 0.4701 0.5198 0.075 Uiso 0.497(12) 1 calc R U P A 2 C24E C 0.4345(13) 0.4369(12) 0.4998(6) 0.067(5) Uani 0.497(12) 1 d D U P A 2 H24E H 0.4196 0.4358 0.4744 0.081 Uiso 0.497(12) 1 calc R U P A 2 C25E C 0.5049(13) 0.4152(14) 0.5103(6) 0.065(5) Uani 0.497(12) 1 d D U P A 2 H25E H 0.5369 0.3951 0.4926 0.078 Uiso 0.497(12) 1 calc R U P A 2 C26E C 0.5294(13) 0.4227(15) 0.5469(6) 0.056(5) Uani 0.497(12) 1 d D U P A 2 H26E H 0.5791 0.4089 0.5535 0.067 Uiso 0.497(12) 1 calc R U P A 2 C31E C 0.5104(15) 0.3864(11) 0.6377(8) 0.059(5) Uani 0.497(12) 1 d D U P A 2 C32E C 0.4461(16) 0.3485(12) 0.6351(9) 0.073(6) Uani 0.497(12) 1 d D U P A 2 H32E H 0.4050 0.3616 0.6198 0.087 Uiso 0.497(12) 1 calc R U P A 2 C33E C 0.4403(16) 0.2914(13) 0.6545(10) 0.083(7) Uani 0.497(12) 1 d D U P A 2 H33E H 0.3949 0.2671 0.6534 0.100 Uiso 0.497(12) 1 calc R U P A 2 C34E C 0.5019(17) 0.2714(15) 0.6751(10) 0.082(7) Uani 0.497(12) 1 d D U P A 2 H34E H 0.4993 0.2321 0.6876 0.099 Uiso 0.497(12) 1 calc R U P A 2 C35E C 0.5665(17) 0.3066(15) 0.6780(10) 0.072(7) Uani 0.497(12) 1 d D U P A 2 H35E H 0.6091 0.2917 0.6917 0.087 Uiso 0.497(12) 1 calc R U P A 2 C36E C 0.5689(17) 0.3653(15) 0.6603(11) 0.063(6) Uani 0.497(12) 1 d D U P A 2 H36E H 0.6121 0.3914 0.6639 0.075 Uiso 0.497(12) 1 calc R U P A 2 C6 C 0.7735(18) 0.4029(7) 0.6141(15) 0.038(5) Uani 0.607(10) 1 d D U P A 1 N6 N 0.7798(12) 0.3488(6) 0.6097(7) 0.045(4) Uani 0.607(10) 1 d D U P A 1 B6 B 0.7921(9) 0.2790(7) 0.5991(4) 0.055(3) Uani 0.607(10) 1 d D U P A 1 C611 C 0.7068(9) 0.2481(6) 0.5942(5) 0.061(3) Uani 0.607(10) 1 d D U P A 1 C612 C 0.6409(9) 0.2854(7) 0.5930(5) 0.059(4) Uani 0.607(10) 1 d D U P A 1 H612 H 0.6457 0.3298 0.5940 0.070 Uiso 0.607(10) 1 calc R U P A 1 C613 C 0.5683(10) 0.2586(8) 0.5903(6) 0.073(4) Uani 0.607(10) 1 d D U P A 1 H613 H 0.5246 0.2849 0.5892 0.087 Uiso 0.607(10) 1 calc R U P A 1 C614 C 0.5601(12) 0.1943(8) 0.5891(7) 0.087(5) Uani 0.607(10) 1 d D U P A 1 H614 H 0.5107 0.1763 0.5875 0.105 Uiso 0.607(10) 1 calc R U P A 1 C615 C 0.6226(11) 0.1567(9) 0.5903(8) 0.097(5) Uani 0.607(10) 1 d D U P A 1 H615 H 0.6170 0.1124 0.5893 0.116 Uiso 0.607(10) 1 calc R U P A 1 C616 C 0.6957(11) 0.1837(7) 0.5932(7) 0.086(4) Uani 0.607(10) 1 d D U P A 1 H616 H 0.7388 0.1568 0.5946 0.103 Uiso 0.607(10) 1 calc R U P A 1 C621 C 0.8472(11) 0.2795(7) 0.5627(5) 0.065(4) Uani 0.607(10) 1 d D U P A 1 C622 C 0.8543(14) 0.2280(8) 0.5391(5) 0.083(5) Uani 0.607(10) 1 d D U P A 1 H622 H 0.8225 0.1926 0.5430 0.100 Uiso 0.607(10) 1 calc R U P A 1 C623 C 0.9065(15) 0.2268(10) 0.5100(6) 0.100(5) Uani 0.607(10) 1 d D U P A 1 H623 H 0.9122 0.1895 0.4958 0.120 Uiso 0.607(10) 1 calc R U P A 1 C624 C 0.9499(16) 0.2784(10) 0.5014(7) 0.098(5) Uani 0.607(10) 1 d D U P A 1 H624 H 0.9836 0.2777 0.4807 0.117 Uiso 0.607(10) 1 calc R U P A 1 C625 C 0.9434(14) 0.3306(10) 0.5231(6) 0.085(5) Uani 0.607(10) 1 d D U P A 1 H625 H 0.9735 0.3666 0.5180 0.102 Uiso 0.607(10) 1 calc R U P A 1 C626 C 0.8924(13) 0.3311(9) 0.5530(6) 0.073(5) Uani 0.607(10) 1 d D U P A 1 H626 H 0.8882 0.3683 0.5674 0.087 Uiso 0.607(10) 1 calc R U P A 1 C631 C 0.8346(11) 0.2445(8) 0.6341(4) 0.053(4) Uani 0.607(10) 1 d D U P A 1 C632 C 0.8757(11) 0.1897(8) 0.6291(5) 0.052(4) Uani 0.607(10) 1 d D U P A 1 H632 H 0.8810 0.1727 0.6048 0.063 Uiso 0.607(10) 1 calc R U P A 1 C633 C 0.9101(14) 0.1584(10) 0.6594(5) 0.060(4) Uani 0.607(10) 1 d D U P A 1 H633 H 0.9398 0.1217 0.6556 0.072 Uiso 0.607(10) 1 calc R U P A 1 C634 C 0.8995(14) 0.1823(10) 0.6948(5) 0.058(5) Uani 0.607(10) 1 d D U P A 1 H634 H 0.9203 0.1606 0.7156 0.069 Uiso 0.607(10) 1 calc R U P A 1 C635 C 0.8596(15) 0.2367(11) 0.7002(5) 0.059(5) Uani 0.607(10) 1 d D U P A 1 H635 H 0.8539 0.2533 0.7246 0.070 Uiso 0.607(10) 1 calc R U P A 1 C636 C 0.8274(15) 0.2677(10) 0.6700(5) 0.053(4) Uani 0.607(10) 1 d D U P A 1 H636 H 0.7999 0.3055 0.6740 0.064 Uiso 0.607(10) 1 calc R U P A 1 C6F C 0.788(3) 0.4017(10) 0.612(2) 0.037(6) Uani 0.393(10) 1 d D U P A 2 N6F N 0.796(2) 0.3479(8) 0.6044(10) 0.044(5) Uani 0.393(10) 1 d D U P A 2 B6F B 0.8216(11) 0.2801(9) 0.5916(6) 0.053(4) Uani 0.393(10) 1 d D U P A 2 C11F C 0.7441(13) 0.2433(10) 0.5791(8) 0.071(5) Uani 0.393(10) 1 d D U P A 2 C12F C 0.6723(13) 0.2701(13) 0.5815(11) 0.080(5) Uani 0.393(10) 1 d D U P A 2 H12F H 0.6685 0.3118 0.5907 0.096 Uiso 0.393(10) 1 calc R U P A 2 C13F C 0.6054(15) 0.2398(13) 0.5712(11) 0.090(5) Uani 0.393(10) 1 d D U P A 2 H13F H 0.5575 0.2604 0.5727 0.108 Uiso 0.393(10) 1 calc R U P A 2 C14F C 0.6109(17) 0.1790(13) 0.5588(12) 0.100(6) Uani 0.393(10) 1 d D U P A 2 H14F H 0.5669 0.1593 0.5488 0.120 Uiso 0.393(10) 1 calc R U P A 2 C15F C 0.6778(16) 0.1457(12) 0.5604(12) 0.101(6) Uani 0.393(10) 1 d D U P A 2 H15F H 0.6796 0.1018 0.5555 0.121 Uiso 0.393(10) 1 calc R U P A 2 C16F C 0.7434(16) 0.1798(10) 0.5697(9) 0.081(6) Uani 0.393(10) 1 d D U P A 2 H16F H 0.7907 0.1581 0.5697 0.097 Uiso 0.393(10) 1 calc R U P A 2 C21F C 0.8807(15) 0.2906(11) 0.5572(7) 0.061(4) Uani 0.393(10) 1 d D U P A 2 C22F C 0.9042(18) 0.2427(11) 0.5332(7) 0.073(5) Uani 0.393(10) 1 d D U P A 2 H22F H 0.8811 0.2026 0.5358 0.087 Uiso 0.393(10) 1 calc R U P A 2 C23F C 0.959(2) 0.2500(13) 0.5057(9) 0.083(6) Uani 0.393(10) 1 d D U P A 2 H23F H 0.9705 0.2167 0.4890 0.100 Uiso 0.393(10) 1 calc R U P A 2 C24F C 0.9971(19) 0.3071(11) 0.5032(8) 0.077(6) Uani 0.393(10) 1 d D U P A 2 H24F H 1.0367 0.3127 0.4855 0.092 Uiso 0.393(10) 1 calc R U P A 2 C25F C 0.9770(18) 0.3552(12) 0.5265(8) 0.073(6) Uani 0.393(10) 1 d D U P A 2 H25F H 1.0010 0.3950 0.5238 0.088 Uiso 0.393(10) 1 calc R U P A 2 C26F C 0.9215(17) 0.3470(11) 0.5542(8) 0.059(5) Uani 0.393(10) 1 d D U P A 2 H26F H 0.9115 0.3801 0.5712 0.071 Uiso 0.393(10) 1 calc R U P A 2 C31F C 0.8602(16) 0.2428(12) 0.6267(6) 0.052(5) Uani 0.393(10) 1 d D U P A 2 C32F C 0.9068(17) 0.1910(12) 0.6210(7) 0.057(5) Uani 0.393(10) 1 d D U P A 2 H32F H 0.9229 0.1813 0.5964 0.068 Uiso 0.393(10) 1 calc R U P A 2 C33F C 0.931(2) 0.1525(16) 0.6503(7) 0.061(6) Uani 0.393(10) 1 d D U P A 2 H33F H 0.9570 0.1144 0.6453 0.073 Uiso 0.393(10) 1 calc R U P A 2 C34F C 0.916(2) 0.1701(16) 0.6861(8) 0.056(6) Uani 0.393(10) 1 d D U P A 2 H34F H 0.9350 0.1454 0.7062 0.067 Uiso 0.393(10) 1 calc R U P A 2 C35F C 0.875(2) 0.2233(17) 0.6930(7) 0.055(5) Uani 0.393(10) 1 d D U P A 2 H35F H 0.8676 0.2374 0.7178 0.066 Uiso 0.393(10) 1 calc R U P A 2 C36F C 0.843(2) 0.2566(16) 0.6633(7) 0.052(5) Uani 0.393(10) 1 d D U P A 2 H36F H 0.8093 0.2900 0.6685 0.062 Uiso 0.393(10) 1 calc R U P A 2 N1A N 1.0346(9) 0.4125(7) 0.7619(4) 0.049(3) Uani 0.67(3) 1 d D U P E 1 C11A C 1.0073(12) 0.4061(11) 0.7222(4) 0.045(3) Uani 0.67(3) 1 d D U P E 1 H11A H 1.0304 0.4401 0.7072 0.054 Uiso 0.67(3) 1 calc R U P E 1 H11B H 1.0260 0.3657 0.7122 0.054 Uiso 0.67(3) 1 calc R U P E 1 C12A C 0.9220(16) 0.409(4) 0.7173(12) 0.054(7) Uani 0.67(3) 1 d D U P E 1 H12A H 0.9096 0.4040 0.6908 0.081 Uiso 0.67(3) 1 calc R U P E 1 H12B H 0.8984 0.3743 0.7313 0.081 Uiso 0.67(3) 1 calc R U P E 1 H12C H 0.9028 0.4489 0.7264 0.081 Uiso 0.67(3) 1 calc R U P E 1 C13A C 1.0047(13) 0.3591(8) 0.7855(6) 0.057(4) Uani 0.67(3) 1 d D U P E 1 H13A H 1.0262 0.3634 0.8108 0.068 Uiso 0.67(3) 1 calc R U P E 1 H13B H 0.9487 0.3635 0.7876 0.068 Uiso 0.67(3) 1 calc R U P E 1 C14A C 1.0222(17) 0.2941(10) 0.7716(12) 0.066(7) Uani 0.67(3) 1 d D U P E 1 H14A H 1.0005 0.2630 0.7887 0.099 Uiso 0.67(3) 1 calc R U P E 1 H14B H 0.9998 0.2885 0.7468 0.099 Uiso 0.67(3) 1 calc R U P E 1 H14C H 1.0775 0.2884 0.7701 0.099 Uiso 0.67(3) 1 calc R U P E 1 C15A C 1.0054(12) 0.4744(7) 0.7770(5) 0.059(4) Uani 0.67(3) 1 d D U P E 1 H15A H 1.0177 0.5080 0.7590 0.071 Uiso 0.67(3) 1 calc R U P E 1 H15B H 0.9492 0.4721 0.7790 0.071 Uiso 0.67(3) 1 calc R U P E 1 C16A C 1.0376(14) 0.4919(10) 0.8143(5) 0.082(6) Uani 0.67(3) 1 d D U P E 1 H16A H 1.0162 0.5323 0.8222 0.123 Uiso 0.67(3) 1 calc R U P E 1 H16B H 1.0245 0.4595 0.8325 0.123 Uiso 0.67(3) 1 calc R U P E 1 H16C H 1.0932 0.4955 0.8124 0.123 Uiso 0.67(3) 1 calc R U P E 1 C17A C 1.1208(9) 0.4115(8) 0.7618(6) 0.058(4) Uani 0.67(3) 1 d D U P E 1 H17A H 1.1375 0.3717 0.7502 0.070 Uiso 0.67(3) 1 calc R U P E 1 H17B H 1.1382 0.4108 0.7880 0.070 Uiso 0.67(3) 1 calc R U P E 1 C18A C 1.1614(12) 0.4655(10) 0.7422(6) 0.072(5) Uani 0.67(3) 1 d D U P E 1 H18A H 1.2166 0.4596 0.7441 0.108 Uiso 0.67(3) 1 calc R U P E 1 H18B H 1.1465 0.4662 0.7159 0.108 Uiso 0.67(3) 1 calc R U P E 1 H18C H 1.1472 0.5054 0.7539 0.108 Uiso 0.67(3) 1 calc R U P E 1 N2A N 0.7607(12) 0.8273(8) 0.4483(5) 0.052(4) Uani 0.57(3) 1 d D U P F 1 C21A C 0.8209(14) 0.8733(11) 0.4349(8) 0.057(5) Uani 0.57(3) 1 d D U P F 1 H21A H 0.8118 0.8826 0.4084 0.068 Uiso 0.57(3) 1 calc R U P F 1 H21B H 0.8155 0.9131 0.4489 0.068 Uiso 0.57(3) 1 calc R U P F 1 C22A C 0.9012(15) 0.8495(15) 0.4395(11) 0.065(7) Uani 0.57(3) 1 d D U P F 1 H22A H 0.9371 0.8811 0.4303 0.098 Uiso 0.57(3) 1 calc R U P F 1 H22B H 0.9112 0.8411 0.4658 0.098 Uiso 0.57(3) 1 calc R U P F 1 H22C H 0.9075 0.8106 0.4252 0.098 Uiso 0.57(3) 1 calc R U P F 1 C23A C 0.7671(14) 0.7659(8) 0.4269(7) 0.057(5) Uani 0.57(3) 1 d D U P F 1 H23A H 0.8181 0.7477 0.4315 0.069 Uiso 0.57(3) 1 calc R U P F 1 H23B H 0.7289 0.7361 0.4369 0.069 Uiso 0.57(3) 1 calc R U P F 1 C24A C 0.7558(16) 0.7714(12) 0.3859(7) 0.069(6) Uani 0.57(3) 1 d D U P F 1 H24A H 0.7608 0.7298 0.3745 0.104 Uiso 0.57(3) 1 calc R U P F 1 H24B H 0.7048 0.7881 0.3809 0.104 Uiso 0.57(3) 1 calc R U P F 1 H24C H 0.7942 0.7998 0.3755 0.104 Uiso 0.57(3) 1 calc R U P F 1 C25A C 0.6834(13) 0.8575(13) 0.4414(9) 0.060(5) Uani 0.57(3) 1 d D U P F 1 H25A H 0.6785 0.8947 0.4577 0.072 Uiso 0.57(3) 1 calc R U P F 1 H25B H 0.6815 0.8723 0.4154 0.072 Uiso 0.57(3) 1 calc R U P F 1 C26A C 0.6160(13) 0.8147(15) 0.4482(8) 0.063(6) Uani 0.57(3) 1 d D U P F 1 H26A H 0.5687 0.8376 0.4432 0.095 Uiso 0.57(3) 1 calc R U P F 1 H26B H 0.6193 0.7781 0.4317 0.095 Uiso 0.57(3) 1 calc R U P F 1 H26C H 0.6163 0.8006 0.4741 0.095 Uiso 0.57(3) 1 calc R U P F 1 C27A C 0.7736(14) 0.8114(11) 0.4886(5) 0.058(4) Uani 0.57(3) 1 d D U P F 1 H27A H 0.8207 0.7860 0.4905 0.069 Uiso 0.57(3) 1 calc R U P F 1 H27B H 0.7308 0.7849 0.4972 0.069 Uiso 0.57(3) 1 calc R U P F 1 C28A C 0.7808(18) 0.8667(14) 0.5145(6) 0.077(7) Uani 0.57(3) 1 d D U P F 1 H28A H 0.7891 0.8516 0.5399 0.115 Uiso 0.57(3) 1 calc R U P F 1 H28B H 0.8241 0.8928 0.5068 0.115 Uiso 0.57(3) 1 calc R U P F 1 H28C H 0.7339 0.8917 0.5136 0.115 Uiso 0.57(3) 1 calc R U P F 1 N3A N 0.5087(6) 0.8732(5) 0.6900(3) 0.069(3) Uani 0.809(11) 1 d D U P G 1 C31A C 0.4316(7) 0.8786(8) 0.6717(3) 0.066(3) Uani 0.809(11) 1 d D U P G 1 H31A H 0.3931 0.8606 0.6888 0.079 Uiso 0.809(11) 1 calc R U P G 1 H31B H 0.4196 0.9237 0.6687 0.079 Uiso 0.809(11) 1 calc R U P G 1 C32A C 0.4234(10) 0.8475(10) 0.6348(4) 0.083(5) Uani 0.809(11) 1 d D U P G 1 H32A H 0.3715 0.8538 0.6254 0.125 Uiso 0.809(11) 1 calc R U P G 1 H32B H 0.4599 0.8658 0.6172 0.125 Uiso 0.809(11) 1 calc R U P G 1 H32C H 0.4334 0.8024 0.6373 0.125 Uiso 0.809(11) 1 calc R U P G 1 C33A C 0.5313(8) 0.8053(6) 0.6957(4) 0.073(3) Uani 0.809(11) 1 d D U P G 1 H33A H 0.5393 0.7858 0.6710 0.088 Uiso 0.809(11) 1 calc R U P G 1 H33B H 0.5808 0.8043 0.7089 0.088 Uiso 0.809(11) 1 calc R U P G 1 C34A C 0.4757(11) 0.7656(8) 0.7170(5) 0.087(5) Uani 0.809(11) 1 d D U P G 1 H34A H 0.4954 0.7228 0.7192 0.130 Uiso 0.809(11) 1 calc R U P G 1 H34B H 0.4684 0.7834 0.7419 0.130 Uiso 0.809(11) 1 calc R U P G 1 H34C H 0.4268 0.7649 0.7039 0.130 Uiso 0.809(11) 1 calc R U P G 1 C35A C 0.5008(8) 0.9082(8) 0.7267(4) 0.071(4) Uani 0.809(11) 1 d D U P G 1 H35A H 0.4852 0.9519 0.7213 0.086 Uiso 0.809(11) 1 calc R U P G 1 H35B H 0.4594 0.8883 0.7412 0.086 Uiso 0.809(11) 1 calc R U P G 1 C36A C 0.5712(9) 0.9097(9) 0.7501(4) 0.083(5) Uani 0.809(11) 1 d D U P G 1 H36A H 0.5608 0.9330 0.7731 0.124 Uiso 0.809(11) 1 calc R U P G 1 H36B H 0.5864 0.8667 0.7563 0.124 Uiso 0.809(11) 1 calc R U P G 1 H36C H 0.6123 0.9304 0.7364 0.124 Uiso 0.809(11) 1 calc R U P G 1 C37A C 0.5709(8) 0.9044(7) 0.6668(4) 0.085(4) Uani 0.809(11) 1 d D U P G 1 H37A H 0.6187 0.9037 0.6814 0.103 Uiso 0.809(11) 1 calc R U P G 1 H37B H 0.5794 0.8783 0.6444 0.103 Uiso 0.809(11) 1 calc R U P G 1 C38A C 0.5573(11) 0.9697(8) 0.6545(5) 0.095(5) Uani 0.809(11) 1 d D U P G 1 H38A H 0.6009 0.9844 0.6400 0.143 Uiso 0.809(11) 1 calc R U P G 1 H38B H 0.5112 0.9712 0.6392 0.143 Uiso 0.809(11) 1 calc R U P G 1 H38C H 0.5506 0.9967 0.6763 0.143 Uiso 0.809(11) 1 calc R U P G 1 N4A N 0.6919(19) 0.2900(12) 0.4531(7) 0.147(7) Uani 0.420(4) 1 d D U P H 1 C41A C 0.777(2) 0.299(2) 0.4492(11) 0.156(8) Uani 0.420(4) 1 d D U P H 1 H41A H 0.7878 0.3449 0.4474 0.187 Uiso 0.420(4) 1 calc R U P H 1 H41B H 0.8025 0.2836 0.4720 0.187 Uiso 0.420(4) 1 calc R U P H 1 C42A C 0.812(3) 0.267(2) 0.4162(11) 0.155(11) Uani 0.420(4) 1 d D U P H 1 H42A H 0.8666 0.2753 0.4155 0.232 Uiso 0.420(4) 1 calc R U P H 1 H42B H 0.8028 0.2218 0.4180 0.232 Uiso 0.420(4) 1 calc R U P H 1 H42C H 0.7881 0.2832 0.3934 0.232 Uiso 0.420(4) 1 calc R U P H 1 C43A C 0.665(3) 0.2239(13) 0.4473(10) 0.164(9) Uani 0.420(4) 1 d D U P H 1 H43A H 0.6840 0.2092 0.4230 0.196 Uiso 0.420(4) 1 calc R U P H 1 H43B H 0.6084 0.2246 0.4458 0.196 Uiso 0.420(4) 1 calc R U P H 1 C44A C 0.687(5) 0.1764(17) 0.4762(14) 0.185(14) Uani 0.420(4) 1 d D U P H 1 H44A H 0.6665 0.1352 0.4695 0.278 Uiso 0.420(4) 1 calc R U P H 1 H44B H 0.7430 0.1738 0.4775 0.278 Uiso 0.420(4) 1 calc R U P H 1 H44C H 0.6672 0.1892 0.5004 0.278 Uiso 0.420(4) 1 calc R U P H 1 C45A C 0.673(3) 0.3093(13) 0.4925(7) 0.127(7) Uani 0.420(4) 1 d D U P H 1 H45A H 0.6176 0.3019 0.4967 0.152 Uiso 0.420(4) 1 calc R U P H 1 H45B H 0.7010 0.2817 0.5099 0.152 Uiso 0.420(4) 1 calc R U P H 1 C46A C 0.690(5) 0.3766(17) 0.5021(14) 0.120(14) Uani 0.420(4) 1 d D U P H 1 H46A H 0.6761 0.3848 0.5280 0.179 Uiso 0.420(4) 1 calc R U P H 1 H46B H 0.7450 0.3843 0.4988 0.179 Uiso 0.420(4) 1 calc R U P H 1 H46C H 0.6614 0.4045 0.4857 0.179 Uiso 0.420(4) 1 calc R U P H 1 C47A C 0.650(3) 0.3318(18) 0.4261(10) 0.158(8) Uani 0.420(4) 1 d D U P H 1 H47A H 0.6610 0.3761 0.4324 0.189 Uiso 0.420(4) 1 calc R U P H 1 H47B H 0.6699 0.3239 0.4009 0.189 Uiso 0.420(4) 1 calc R U P H 1 C48A C 0.565(2) 0.323(3) 0.4255(10) 0.175(15) Uani 0.420(4) 1 d D U P H 1 H48A H 0.5428 0.3519 0.4074 0.263 Uiso 0.420(4) 1 calc R U P H 1 H48B H 0.5533 0.2797 0.4186 0.263 Uiso 0.420(4) 1 calc R U P H 1 H48C H 0.5445 0.3321 0.4502 0.263 Uiso 0.420(4) 1 calc R U P H 1 N1B N 1.0163(16) 0.4084(13) 0.7700(8) 0.052(5) Uani 0.33(3) 1 d D U P E 2 C11B C 1.001(3) 0.412(3) 0.7287(9) 0.055(6) Uani 0.33(3) 1 d D U P E 2 H11C H 1.0165 0.4545 0.7199 0.066 Uiso 0.33(3) 1 calc R U P E 2 H11D H 1.0328 0.3811 0.7159 0.066 Uiso 0.33(3) 1 calc R U P E 2 C12B C 0.919(4) 0.402(8) 0.717(2) 0.059(13) Uani 0.33(3) 1 d D U P E 2 H12D H 0.9150 0.4057 0.6902 0.088 Uiso 0.33(3) 1 calc R U P E 2 H12G H 0.9030 0.3601 0.7251 0.088 Uiso 0.33(3) 1 calc R U P E 2 H12H H 0.8867 0.4337 0.7291 0.088 Uiso 0.33(3) 1 calc R U P E 2 C13B C 0.981(2) 0.3502(15) 0.7869(13) 0.054(6) Uani 0.33(3) 1 d D U P E 2 H13C H 0.9948 0.3488 0.8135 0.065 Uiso 0.33(3) 1 calc R U P E 2 H13D H 0.9248 0.3547 0.7855 0.065 Uiso 0.33(3) 1 calc R U P E 2 C14B C 1.002(4) 0.2881(18) 0.770(2) 0.059(11) Uani 0.33(3) 1 d D U P E 2 H14D H 0.9753 0.2543 0.7831 0.088 Uiso 0.33(3) 1 calc R U P E 2 H14G H 0.9866 0.2877 0.7437 0.088 Uiso 0.33(3) 1 calc R U P E 2 H14H H 1.0569 0.2818 0.7718 0.088 Uiso 0.33(3) 1 calc R U P E 2 C15B C 0.979(2) 0.4653(14) 0.7879(9) 0.056(6) Uani 0.33(3) 1 d D U P E 2 H15C H 0.9967 0.5035 0.7748 0.068 Uiso 0.33(3) 1 calc R U P E 2 H15D H 0.9232 0.4622 0.7843 0.068 Uiso 0.33(3) 1 calc R U P E 2 C16B C 0.995(3) 0.473(2) 0.8283(9) 0.084(10) Uani 0.33(3) 1 d D U P E 2 H16D H 0.9687 0.5103 0.8376 0.126 Uiso 0.33(3) 1 calc R U P E 2 H16G H 0.9760 0.4357 0.8417 0.126 Uiso 0.33(3) 1 calc R U P E 2 H16H H 1.0497 0.4770 0.8323 0.126 Uiso 0.33(3) 1 calc R U P E 2 C17B C 1.1012(17) 0.4082(16) 0.7773(11) 0.059(6) Uani 0.33(3) 1 d D U P E 2 H17C H 1.1092 0.4120 0.8044 0.071 Uiso 0.33(3) 1 calc R U P E 2 H17D H 1.1215 0.3668 0.7696 0.071 Uiso 0.33(3) 1 calc R U P E 2 C18B C 1.148(2) 0.458(2) 0.7585(15) 0.084(11) Uani 0.33(3) 1 d D U P E 2 H18D H 1.2014 0.4531 0.7654 0.126 Uiso 0.33(3) 1 calc R U P E 2 H18E H 1.1422 0.4543 0.7315 0.126 Uiso 0.33(3) 1 calc R U P E 2 H18F H 1.1298 0.4996 0.7665 0.126 Uiso 0.33(3) 1 calc R U P E 2 N2B N 0.7464(15) 0.8367(12) 0.4564(7) 0.056(4) Uani 0.43(3) 1 d D U P F 2 C21B C 0.8012(17) 0.8807(15) 0.4368(11) 0.056(6) Uani 0.43(3) 1 d D U P F 2 H21C H 0.7896 0.8801 0.4098 0.068 Uiso 0.43(3) 1 calc R U P F 2 H21D H 0.7920 0.9240 0.4458 0.068 Uiso 0.43(3) 1 calc R U P F 2 C22B C 0.8839(18) 0.8655(19) 0.4419(16) 0.062(8) Uani 0.43(3) 1 d D U P F 2 H22D H 0.9150 0.8962 0.4284 0.093 Uiso 0.43(3) 1 calc R U P F 2 H22G H 0.8966 0.8672 0.4684 0.093 Uiso 0.43(3) 1 calc R U P F 2 H22H H 0.8943 0.8233 0.4324 0.093 Uiso 0.43(3) 1 calc R U P F 2 C23B C 0.7587(17) 0.7689(11) 0.4440(9) 0.058(5) Uani 0.43(3) 1 d D U P F 2 H23C H 0.8101 0.7555 0.4521 0.070 Uiso 0.43(3) 1 calc R U P F 2 H23D H 0.7211 0.7420 0.4570 0.070 Uiso 0.43(3) 1 calc R U P F 2 C24B C 0.7517(19) 0.7578(14) 0.4031(9) 0.065(7) Uani 0.43(3) 1 d D U P F 2 H24D H 0.7605 0.7133 0.3978 0.098 Uiso 0.43(3) 1 calc R U P F 2 H24G H 0.7005 0.7697 0.3949 0.098 Uiso 0.43(3) 1 calc R U P F 2 H24H H 0.7897 0.7832 0.3900 0.098 Uiso 0.43(3) 1 calc R U P F 2 C25B C 0.6676(15) 0.8597(17) 0.4457(12) 0.057(6) Uani 0.43(3) 1 d D U P F 2 H25C H 0.6628 0.9037 0.4542 0.068 Uiso 0.43(3) 1 calc R U P F 2 H25D H 0.6644 0.8600 0.4183 0.068 Uiso 0.43(3) 1 calc R U P F 2 C26B C 0.600(2) 0.824(2) 0.4601(14) 0.081(11) Uani 0.43(3) 1 d D U P F 2 H26D H 0.6134 0.7796 0.4621 0.121 Uiso 0.43(3) 1 calc R U P F 2 H26G H 0.5576 0.8294 0.4429 0.121 Uiso 0.43(3) 1 calc R U P F 2 H26H H 0.5863 0.8406 0.4846 0.121 Uiso 0.43(3) 1 calc R U P F 2 C27B C 0.7580(19) 0.8347(15) 0.4982(7) 0.060(5) Uani 0.43(3) 1 d D U P F 2 H27C H 0.7149 0.8116 0.5094 0.072 Uiso 0.43(3) 1 calc R U P F 2 H27D H 0.8050 0.8105 0.5034 0.072 Uiso 0.43(3) 1 calc R U P F 2 C28B C 0.764(3) 0.8974(16) 0.5170(9) 0.086(10) Uani 0.43(3) 1 d D U P F 2 H28D H 0.7718 0.8912 0.5437 0.130 Uiso 0.43(3) 1 calc R U P F 2 H28E H 0.8079 0.9204 0.5068 0.130 Uiso 0.43(3) 1 calc R U P F 2 H28F H 0.7176 0.9215 0.5128 0.130 Uiso 0.43(3) 1 calc R U P F 2 N3B N 0.5082(18) 0.8403(19) 0.7083(10) 0.074(5) Uani 0.191(11) 1 d D U P G 2 C31B C 0.439(3) 0.854(3) 0.6844(13) 0.076(7) Uani 0.191(11) 1 d D U P G 2 H31C H 0.3928 0.8441 0.6989 0.091 Uiso 0.191(11) 1 calc R U P G 2 H31D H 0.4382 0.9000 0.6793 0.091 Uiso 0.191(11) 1 calc R U P G 2 C32B C 0.436(5) 0.820(4) 0.6480(16) 0.091(14) Uani 0.191(11) 1 d D U P G 2 H32D H 0.3892 0.8319 0.6346 0.137 Uiso 0.191(11) 1 calc R U P G 2 H32G H 0.4803 0.8304 0.6329 0.137 Uiso 0.191(11) 1 calc R U P G 2 H32H H 0.4348 0.7744 0.6526 0.137 Uiso 0.191(11) 1 calc R U P G 2 C33B C 0.515(3) 0.7702(19) 0.7150(18) 0.075(8) Uani 0.191(11) 1 d D U P G 2 H33C H 0.5309 0.7502 0.6914 0.090 Uiso 0.191(11) 1 calc R U P G 2 H33D H 0.5568 0.7632 0.7331 0.090 Uiso 0.191(11) 1 calc R U P G 2 C34B C 0.445(3) 0.737(3) 0.729(2) 0.087(14) Uani 0.191(11) 1 d D U P G 2 H34D H 0.4567 0.6921 0.7322 0.130 Uiso 0.191(11) 1 calc R U P G 2 H34G H 0.4299 0.7549 0.7528 0.130 Uiso 0.191(11) 1 calc R U P G 2 H34H H 0.4040 0.7418 0.7109 0.130 Uiso 0.191(11) 1 calc R U P G 2 C35B C 0.498(3) 0.876(3) 0.7445(11) 0.074(7) Uani 0.191(11) 1 d D U P G 2 H35C H 0.4876 0.9205 0.7387 0.089 Uiso 0.191(11) 1 calc R U P G 2 H35D H 0.4534 0.8588 0.7577 0.089 Uiso 0.191(11) 1 calc R U P G 2 C36B C 0.566(3) 0.873(4) 0.7700(16) 0.078(14) Uani 0.191(11) 1 d D U P G 2 H36D H 0.5550 0.8970 0.7926 0.117 Uiso 0.191(11) 1 calc R U P G 2 H36G H 0.5762 0.8291 0.7766 0.117 Uiso 0.191(11) 1 calc R U P G 2 H36H H 0.6104 0.8909 0.7575 0.117 Uiso 0.191(11) 1 calc R U P G 2 C37B C 0.581(2) 0.861(3) 0.6889(13) 0.079(7) Uani 0.191(11) 1 d D U P G 2 H37C H 0.6079 0.8225 0.6800 0.095 Uiso 0.191(11) 1 calc R U P G 2 H37D H 0.5671 0.8856 0.6667 0.095 Uiso 0.191(11) 1 calc R U P G 2 C38B C 0.636(3) 0.898(4) 0.7117(19) 0.101(14) Uani 0.191(11) 1 d D U P G 2 H38D H 0.6805 0.9087 0.6967 0.151 Uiso 0.191(11) 1 calc R U P G 2 H38E H 0.6512 0.8740 0.7335 0.151 Uiso 0.191(11) 1 calc R U P G 2 H38F H 0.6107 0.9373 0.7198 0.151 Uiso 0.191(11) 1 calc R U P G 2 N4B N 0.7240(17) 0.2879(10) 0.4463(6) 0.161(6) Uani 0.580(4) 1 d D U P H 2 C41B C 0.8088(19) 0.2697(17) 0.4513(11) 0.184(9) Uani 0.580(4) 1 d D U P H 2 H41C H 0.8417 0.3045 0.4427 0.221 Uiso 0.580(4) 1 calc R U P H 2 H41D H 0.8195 0.2622 0.4780 0.221 Uiso 0.580(4) 1 calc R U P H 2 C42B C 0.826(3) 0.212(2) 0.4296(15) 0.223(16) Uani 0.580(4) 1 d D U P H 2 H42D H 0.8798 0.2007 0.4329 0.334 Uiso 0.580(4) 1 calc R U P H 2 H42E H 0.7938 0.1774 0.4384 0.334 Uiso 0.580(4) 1 calc R U P H 2 H42F H 0.8160 0.2196 0.4032 0.334 Uiso 0.580(4) 1 calc R U P H 2 C43B C 0.675(2) 0.2417(14) 0.4659(9) 0.171(8) Uani 0.580(4) 1 d D U P H 2 H43C H 0.6973 0.2348 0.4908 0.205 Uiso 0.580(4) 1 calc R U P H 2 H43D H 0.6246 0.2617 0.4697 0.205 Uiso 0.580(4) 1 calc R U P H 2 C44B C 0.661(4) 0.1792(17) 0.4493(14) 0.221(15) Uani 0.580(4) 1 d D U P H 2 H44D H 0.6279 0.1547 0.4656 0.332 Uiso 0.580(4) 1 calc R U P H 2 H44E H 0.6367 0.1842 0.4250 0.332 Uiso 0.580(4) 1 calc R U P H 2 H44F H 0.7098 0.1572 0.4462 0.332 Uiso 0.580(4) 1 calc R U P H 2 C45B C 0.726(2) 0.3527(11) 0.4634(8) 0.161(7) Uani 0.580(4) 1 d D U P H 2 H45C H 0.7783 0.3695 0.4590 0.193 Uiso 0.580(4) 1 calc R U P H 2 H45D H 0.6909 0.3793 0.4490 0.193 Uiso 0.580(4) 1 calc R U P H 2 C46B C 0.709(3) 0.3626(16) 0.5032(8) 0.117(10) Uani 0.580(4) 1 d D U P H 2 H46D H 0.7136 0.4073 0.5091 0.176 Uiso 0.580(4) 1 calc R U P H 2 H46E H 0.6570 0.3484 0.5083 0.176 Uiso 0.580(4) 1 calc R U P H 2 H46F H 0.7450 0.3385 0.5184 0.176 Uiso 0.580(4) 1 calc R U P H 2 C47B C 0.708(2) 0.2884(17) 0.4054(7) 0.175(8) Uani 0.580(4) 1 d D U P H 2 H47C H 0.7110 0.2442 0.3969 0.210 Uiso 0.580(4) 1 calc R U P H 2 H47D H 0.6540 0.3014 0.4024 0.210 Uiso 0.580(4) 1 calc R U P H 2 C48B C 0.753(3) 0.326(2) 0.3788(10) 0.192(15) Uani 0.580(4) 1 d D U P H 2 H48D H 0.7336 0.3202 0.3536 0.288 Uiso 0.580(4) 1 calc R U P H 2 H48E H 0.7493 0.3710 0.3855 0.288 Uiso 0.580(4) 1 calc R U P H 2 H48F H 0.8067 0.3133 0.3799 0.288 Uiso 0.580(4) 1 calc R U P H 2 C1S C 0.8965(18) 0.5298(9) 0.8823(7) 0.122(6) Uani 0.580(4) 1 d D U P H 2 H1S1 H 0.8468 0.5417 0.8933 0.147 Uiso 0.580(4) 1 calc R U P H 2 H1S2 H 0.8967 0.5463 0.8566 0.147 Uiso 0.580(4) 1 calc R U P H 2 Cl1S Cl 0.8964(3) 0.4518(3) 0.87890(13) 0.0845(16) Uani 0.580(4) 1 d D U P H 2 Cl2S Cl 0.9635(6) 0.5708(5) 0.9058(2) 0.138(3) Uani 0.580(4) 1 d D U P H 2 C2T C 1.0039(13) 0.499(3) 0.9444(9) 0.172(8) Uani 0.420(4) 1 d D U P H 1 H2T1 H 1.0051 0.4614 0.9607 0.206 Uiso 0.420(4) 1 calc R U P H 1 H2T2 H 1.0045 0.5366 0.9604 0.206 Uiso 0.420(4) 1 calc R U P H 1 Cl3T Cl 0.9219(10) 0.4981(9) 0.9183(4) 0.180(5) Uani 0.420(4) 1 d D U P H 1 Cl4T Cl 1.0828(10) 0.4990(8) 0.9162(4) 0.163(5) Uani 0.420(4) 1 d D U P H 1 C2U C 1.122(2) 0.518(4) 0.913(4) 0.116(7) Uani 0.126(4) 1 d D U P I 3 H2U1 H 1.1387 0.5560 0.8994 0.139 Uiso 0.126(4) 1 calc R U P I 3 H2U2 H 1.1413 0.5217 0.9390 0.139 Uiso 0.126(4) 1 calc R U P I 3 Cl3U Cl 1.0236(19) 0.5153(17) 0.9139(8) 0.109(6) Uani 0.126(4) 1 d D U P I 3 Cl4U Cl 1.1595(19) 0.4520(13) 0.8926(10) 0.109(6) Uani 0.126(4) 1 d D U P I 3 C2S C 1.187(2) 0.5149(14) 0.8987(8) 0.113(6) Uani 0.454(4) 1 d D U P J 2 H2S1 H 1.1877 0.5540 0.8838 0.136 Uiso 0.454(4) 1 calc R U P J 2 H2S2 H 1.1352 0.5085 0.9082 0.136 Uiso 0.454(4) 1 calc R U P J 2 Cl3S Cl 1.2489(5) 0.5238(4) 0.9359(2) 0.096(3) Uani 0.454(4) 1 d D U P J 2 Cl4S Cl 1.2114(6) 0.4520(3) 0.8700(4) 0.122(4) Uani 0.454(4) 1 d D U P J 2 C3S C 1.300(2) 0.6376(11) 0.8126(7) 0.182(6) Uani 0.701(10) 1 d D U P K 1 H3S1 H 1.2579 0.6645 0.8211 0.219 Uiso 0.701(10) 1 calc R U P K 1 H3S2 H 1.3468 0.6501 0.8264 0.219 Uiso 0.701(10) 1 calc R U P K 1 Cl5S Cl 1.3149(5) 0.6496(5) 0.7664(3) 0.183(4) Uani 0.701(10) 1 d D U P K 1 Cl6S Cl 1.2793(7) 0.5592(5) 0.8225(3) 0.198(5) Uani 0.701(10) 1 d D U P K 1 C3T C 1.325(6) 0.642(2) 0.8132(17) 0.192(7) Uani 0.299(10) 1 d D U P K 2 H3T1 H 1.2830 0.6674 0.8234 0.230 Uiso 0.299(10) 1 calc R U P K 2 H3T2 H 1.3619 0.6709 0.8012 0.230 Uiso 0.299(10) 1 calc R U P K 2 Cl5T Cl 1.2895(16) 0.5902(16) 0.7802(8) 0.206(7) Uani 0.299(10) 1 d D U P K 2 Cl6T Cl 1.3705(17) 0.6022(16) 0.8492(7) 0.221(9) Uani 0.299(10) 1 d D U P K 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0319(5) 0.0339(5) 0.0282(5) 0.0053(4) -0.0004(5) -0.0034(5) C1 0.026(3) 0.044(4) 0.039(4) 0.008(3) -0.003(3) -0.007(3) N1 0.029(3) 0.058(4) 0.030(3) 0.005(3) -0.001(2) -0.008(3) B1 0.032(4) 0.078(7) 0.030(4) 0.014(4) -0.001(3) -0.006(5) C111 0.039(5) 0.073(6) 0.047(5) 0.017(4) 0.000(4) -0.006(4) C112 0.096(9) 0.093(9) 0.068(7) 0.040(6) -0.034(7) -0.026(8) C113 0.097(11) 0.119(12) 0.111(11) 0.073(10) -0.040(9) -0.025(10) C114 0.086(10) 0.092(10) 0.133(13) 0.072(10) 0.003(9) 0.004(8) C115 0.121(12) 0.080(8) 0.096(10) 0.028(7) 0.039(10) 0.004(9) C116 0.094(9) 0.073(7) 0.059(6) 0.023(5) 0.006(6) -0.010(7) C121 0.040(4) 0.090(7) 0.029(4) 0.011(4) 0.001(3) 0.000(5) C122 0.048(6) 0.152(12) 0.032(5) 0.012(6) 0.001(4) 0.015(7) C123 0.061(7) 0.197(17) 0.039(6) 0.012(8) 0.017(5) 0.032(9) C124 0.041(5) 0.134(12) 0.063(7) 0.015(7) 0.009(5) 0.012(7) C125 0.037(5) 0.094(8) 0.044(5) 0.013(5) 0.000(4) -0.006(5) C126 0.031(4) 0.074(6) 0.038(4) 0.017(4) -0.001(3) -0.005(4) C131 0.033(4) 0.068(6) 0.037(4) -0.005(4) -0.003(3) 0.006(4) C132 0.098(9) 0.103(9) 0.038(5) 0.012(5) -0.008(6) -0.029(8) C133 0.141(13) 0.112(11) 0.043(6) -0.012(7) -0.024(7) -0.043(10) C134 0.079(8) 0.075(7) 0.062(7) -0.008(6) -0.018(6) -0.020(6) C135 0.048(5) 0.075(7) 0.053(5) 0.001(5) -0.009(4) -0.011(5) C136 0.035(4) 0.068(6) 0.034(4) -0.004(4) -0.005(3) -0.013(4) C2 0.031(3) 0.032(3) 0.037(4) 0.003(3) 0.003(3) 0.002(3) N2 0.040(3) 0.036(3) 0.028(3) 0.005(2) 0.000(3) 0.007(3) B2 0.041(5) 0.045(5) 0.029(4) 0.012(3) 0.005(4) 0.007(4) C211 0.055(5) 0.051(5) 0.030(4) 0.001(3) 0.002(3) 0.006(4) C212 0.102(9) 0.103(9) 0.033(4) -0.008(5) -0.014(5) 0.031(8) C213 0.174(17) 0.145(14) 0.033(5) -0.021(7) -0.010(8) 0.075(13) C214 0.164(16) 0.108(11) 0.039(6) -0.016(6) 0.015(8) 0.050(11) C215 0.092(9) 0.101(10) 0.057(6) -0.009(6) 0.007(6) 0.043(8) C216 0.063(6) 0.069(6) 0.035(4) -0.008(4) 0.006(4) 0.015(5) C221 0.042(4) 0.040(4) 0.039(4) 0.007(3) -0.001(3) 0.000(4) C222 0.048(5) 0.068(6) 0.059(6) 0.021(5) -0.006(5) 0.001(5) C223 0.053(6) 0.070(7) 0.070(7) 0.028(5) -0.015(5) 0.000(5) C224 0.039(5) 0.071(7) 0.078(7) 0.017(6) -0.007(5) 0.006(5) C225 0.047(5) 0.064(6) 0.061(6) 0.008(5) 0.004(5) 0.007(5) C226 0.046(5) 0.049(5) 0.042(4) 0.010(4) 0.000(4) 0.005(4) C231 0.031(4) 0.048(4) 0.032(4) 0.006(3) 0.003(3) 0.005(3) C232 0.034(4) 0.061(5) 0.035(4) 0.012(4) 0.004(3) 0.004(4) C233 0.039(5) 0.067(6) 0.048(5) 0.020(4) 0.008(4) 0.001(4) C234 0.041(5) 0.058(5) 0.050(5) 0.014(4) 0.010(4) -0.003(4) C235 0.044(5) 0.053(5) 0.044(5) 0.002(4) 0.002(4) -0.003(4) C236 0.040(4) 0.040(4) 0.037(4) 0.005(3) 0.009(3) 0.004(3) C3 0.042(4) 0.034(3) 0.028(3) 0.005(3) -0.002(3) 0.003(3) N3 0.033(3) 0.039(3) 0.034(3) 0.006(3) 0.003(3) 0.000(3) B3 0.030(4) 0.044(5) 0.050(5) 0.010(4) 0.000(4) 0.011(4) C311 0.030(4) 0.056(5) 0.044(4) 0.003(4) 0.004(3) 0.013(4) C312 0.047(5) 0.097(9) 0.056(6) 0.000(5) 0.013(5) 0.032(6) C313 0.052(6) 0.138(12) 0.063(6) -0.004(7) 0.020(5) 0.031(7) C314 0.047(5) 0.149(12) 0.044(5) -0.003(7) 0.011(4) 0.010(7) C315 0.042(5) 0.114(10) 0.050(5) 0.014(6) 0.000(4) 0.011(6) C316 0.030(4) 0.073(6) 0.045(5) 0.011(4) 0.005(4) 0.009(4) C321 0.043(5) 0.053(5) 0.045(5) 0.001(4) 0.002(4) 0.015(4) C322 0.066(7) 0.059(6) 0.079(7) 0.005(5) -0.007(6) 0.025(5) C323 0.083(9) 0.070(8) 0.107(10) 0.018(7) -0.019(8) 0.031(7) C324 0.113(11) 0.058(7) 0.099(10) 0.009(7) -0.009(8) 0.051(8) C325 0.110(10) 0.044(6) 0.079(8) 0.010(5) 0.000(7) 0.024(6) C326 0.077(7) 0.042(5) 0.057(6) -0.001(4) 0.003(5) 0.013(5) C331 0.026(4) 0.045(4) 0.043(4) 0.014(3) 0.002(3) 0.008(3) C332 0.026(4) 0.054(5) 0.066(6) 0.014(4) 0.009(4) 0.007(4) C333 0.028(4) 0.060(6) 0.108(9) 0.012(6) -0.008(5) -0.007(4) C334 0.044(5) 0.062(6) 0.078(7) 0.002(5) -0.021(5) -0.005(5) C335 0.043(5) 0.049(5) 0.053(5) 0.000(4) -0.012(4) -0.001(4) C336 0.032(4) 0.041(4) 0.043(4) 0.006(3) -0.004(3) 0.002(3) C4 0.026(3) 0.053(5) 0.022(3) 0.005(3) 0.003(3) -0.004(3) N4 0.029(3) 0.038(3) 0.033(3) -0.005(2) 0.005(3) 0.001(3) B4 0.029(4) 0.037(4) 0.039(4) -0.005(3) -0.002(4) 0.005(4) C411 0.032(4) 0.038(4) 0.031(4) -0.002(3) -0.002(3) 0.000(3) C412 0.036(4) 0.032(4) 0.044(4) 0.001(3) 0.004(4) 0.005(3) C413 0.037(4) 0.045(4) 0.047(5) 0.000(4) 0.003(4) -0.005(4) C414 0.032(4) 0.061(5) 0.050(5) 0.000(4) 0.006(4) -0.011(4) C415 0.028(4) 0.053(5) 0.053(5) 0.015(4) 0.004(4) 0.003(4) C416 0.030(4) 0.042(4) 0.047(4) 0.010(3) 0.000(3) 0.003(3) C421 0.028(4) 0.049(4) 0.043(4) -0.008(3) 0.003(3) 0.002(3) C422 0.043(5) 0.068(6) 0.048(5) -0.023(4) 0.007(4) -0.007(5) C423 0.057(6) 0.090(8) 0.059(6) -0.036(6) 0.011(5) -0.012(6) C424 0.078(8) 0.093(8) 0.048(6) -0.018(6) 0.016(5) 0.001(7) C425 0.070(7) 0.079(7) 0.052(6) -0.012(5) 0.032(5) -0.011(6) C426 0.047(5) 0.057(5) 0.050(5) -0.014(4) 0.015(4) -0.009(4) C431 0.025(4) 0.052(5) 0.041(4) -0.010(3) 0.005(3) -0.002(3) C432 0.040(5) 0.050(5) 0.057(5) 0.003(4) 0.001(4) 0.013(4) C433 0.048(5) 0.060(6) 0.067(6) 0.010(5) 0.001(5) 0.026(5) C434 0.050(6) 0.080(7) 0.075(7) 0.000(6) -0.017(5) 0.021(5) C435 0.042(5) 0.080(7) 0.064(6) -0.001(5) -0.018(5) -0.001(5) C436 0.037(4) 0.057(5) 0.050(5) -0.004(4) -0.009(4) 0.004(4) C5 0.040(5) 0.029(8) 0.021(13) 0.012(10) -0.008(5) -0.005(5) N5 0.038(5) 0.040(9) 0.035(8) 0.004(7) -0.008(5) -0.002(5) B5 0.035(6) 0.045(7) 0.049(6) 0.000(5) -0.012(5) -0.007(5) C511 0.038(6) 0.051(8) 0.059(7) -0.010(6) -0.018(6) -0.001(6) C512 0.041(7) 0.057(10) 0.076(9) -0.014(8) -0.013(6) -0.002(7) C513 0.052(9) 0.058(11) 0.088(10) -0.013(9) -0.009(8) 0.000(9) C514 0.056(9) 0.058(11) 0.084(10) -0.009(9) -0.017(8) -0.001(8) C515 0.064(9) 0.057(10) 0.081(10) -0.016(9) -0.013(8) -0.007(8) C516 0.053(8) 0.050(9) 0.070(9) -0.008(7) -0.019(7) -0.008(7) C521 0.047(7) 0.041(8) 0.051(7) -0.001(6) -0.015(5) -0.001(6) C522 0.052(8) 0.055(9) 0.059(9) -0.007(8) -0.019(6) 0.006(7) C523 0.065(10) 0.069(10) 0.069(10) -0.014(9) -0.023(7) 0.015(9) C524 0.069(10) 0.072(10) 0.068(9) -0.019(8) -0.023(7) 0.008(9) C525 0.069(10) 0.067(9) 0.058(8) -0.010(7) -0.018(7) 0.005(9) C526 0.054(9) 0.051(9) 0.056(7) -0.005(6) -0.014(7) -0.003(8) C531 0.048(7) 0.056(8) 0.049(8) 0.004(6) -0.004(6) -0.012(6) C532 0.048(8) 0.068(10) 0.066(11) 0.005(8) -0.001(7) -0.022(7) C533 0.068(11) 0.069(11) 0.082(12) 0.015(9) 0.006(8) -0.023(8) C534 0.074(11) 0.073(11) 0.075(12) 0.022(9) 0.010(9) -0.017(8) C535 0.066(11) 0.067(10) 0.063(11) 0.023(9) 0.009(9) -0.008(8) C536 0.050(9) 0.062(10) 0.053(10) 0.013(8) -0.005(8) -0.011(7) C5E 0.043(6) 0.037(9) 0.020(13) 0.007(10) -0.011(5) -0.008(5) N5E 0.042(5) 0.051(10) 0.037(8) 0.015(8) -0.013(5) -0.010(5) B5E 0.039(6) 0.054(8) 0.058(7) 0.011(5) -0.018(5) -0.013(5) C11E 0.036(6) 0.053(8) 0.060(7) 0.007(6) -0.020(6) -0.013(6) C12E 0.039(6) 0.062(11) 0.082(10) 0.013(8) -0.013(7) -0.013(7) C13E 0.046(8) 0.062(11) 0.088(10) 0.013(9) -0.009(7) -0.011(8) C14E 0.046(8) 0.057(11) 0.084(9) 0.010(9) -0.004(7) -0.014(8) C15E 0.051(8) 0.058(10) 0.068(9) 0.002(8) -0.006(7) -0.017(8) C16E 0.046(8) 0.056(9) 0.051(8) 0.007(7) -0.012(7) -0.015(7) C21E 0.050(8) 0.042(8) 0.057(7) 0.007(6) -0.023(6) -0.007(6) C22E 0.054(8) 0.049(8) 0.063(9) 0.009(7) -0.022(7) -0.006(7) C23E 0.064(9) 0.062(9) 0.062(9) 0.003(8) -0.026(7) 0.006(9) C24E 0.064(10) 0.068(10) 0.070(9) -0.006(8) -0.027(8) 0.001(9) C25E 0.061(10) 0.067(9) 0.066(8) -0.003(7) -0.028(7) 0.003(9) C26E 0.053(9) 0.052(9) 0.063(7) 0.003(6) -0.026(7) -0.005(8) C31E 0.053(8) 0.059(8) 0.066(9) 0.020(7) -0.014(7) -0.018(6) C32E 0.064(10) 0.064(10) 0.090(13) 0.023(9) -0.018(9) -0.027(8) C33E 0.072(11) 0.075(11) 0.102(13) 0.029(10) -0.008(10) -0.023(9) C34E 0.075(12) 0.076(11) 0.096(13) 0.032(10) -0.005(10) -0.020(9) C35E 0.070(11) 0.073(11) 0.074(12) 0.039(10) -0.004(10) -0.016(8) C36E 0.056(10) 0.068(10) 0.064(12) 0.029(9) -0.010(9) -0.016(8) C6 0.037(11) 0.044(5) 0.033(8) 0.004(5) -0.005(9) -0.004(5) N6 0.053(9) 0.037(5) 0.046(8) 0.002(4) -0.005(6) -0.001(5) B6 0.075(7) 0.038(5) 0.053(6) -0.002(5) -0.015(5) 0.005(5) C611 0.082(7) 0.047(6) 0.053(8) -0.003(5) -0.027(6) -0.007(5) C612 0.076(8) 0.046(7) 0.054(8) -0.011(6) -0.018(6) -0.011(6) C613 0.082(9) 0.066(8) 0.071(10) -0.015(7) -0.016(7) -0.023(6) C614 0.102(10) 0.067(8) 0.092(11) -0.010(7) -0.035(8) -0.028(7) C615 0.110(9) 0.066(8) 0.114(12) -0.004(8) -0.038(8) -0.026(7) C616 0.100(9) 0.055(6) 0.101(10) -0.001(7) -0.041(8) -0.011(6) C621 0.092(9) 0.049(6) 0.053(6) 0.004(5) -0.003(6) 0.027(6) C622 0.119(12) 0.061(8) 0.068(8) -0.007(6) 0.006(8) 0.031(8) C623 0.133(13) 0.083(10) 0.084(10) -0.011(8) 0.019(10) 0.036(9) C624 0.125(12) 0.089(10) 0.080(9) -0.003(8) 0.015(9) 0.033(9) C625 0.108(11) 0.078(9) 0.068(8) 0.006(7) 0.020(8) 0.026(8) C626 0.095(11) 0.062(8) 0.061(7) 0.008(6) 0.010(8) 0.027(7) C631 0.070(9) 0.035(5) 0.053(7) 0.002(5) -0.010(6) 0.004(6) C632 0.069(9) 0.034(6) 0.054(7) 0.006(5) -0.002(6) 0.005(7) C633 0.071(10) 0.047(7) 0.063(8) 0.012(7) 0.004(7) 0.013(7) C634 0.062(10) 0.048(9) 0.064(8) 0.012(6) -0.006(7) 0.012(7) C635 0.067(10) 0.051(9) 0.058(8) 0.007(6) -0.015(7) 0.014(7) C636 0.069(10) 0.040(7) 0.051(7) 0.002(5) -0.012(6) 0.009(7) C6F 0.041(13) 0.041(6) 0.030(11) 0.006(6) -0.013(11) -0.005(6) N6F 0.059(11) 0.035(6) 0.039(9) 0.004(5) -0.013(8) 0.000(6) B6F 0.077(8) 0.035(6) 0.046(7) 0.000(5) -0.017(6) 0.003(6) C11F 0.090(9) 0.057(8) 0.065(10) -0.002(7) -0.031(7) -0.011(7) C12F 0.089(9) 0.061(9) 0.090(12) -0.012(9) -0.034(8) -0.015(7) C13F 0.098(10) 0.075(9) 0.096(11) -0.014(9) -0.039(8) -0.025(8) C14F 0.110(11) 0.077(9) 0.114(13) -0.021(9) -0.044(10) -0.029(8) C15F 0.113(11) 0.076(10) 0.114(14) -0.019(10) -0.041(10) -0.027(8) C16F 0.101(11) 0.059(8) 0.082(13) -0.009(8) -0.036(9) -0.018(8) C21F 0.090(10) 0.045(8) 0.048(7) -0.001(6) -0.007(7) 0.017(7) C22F 0.106(12) 0.057(9) 0.056(9) -0.007(7) -0.003(9) 0.022(8) C23F 0.117(13) 0.064(10) 0.068(10) -0.007(9) 0.011(10) 0.022(9) C24F 0.107(13) 0.064(10) 0.059(10) -0.010(8) 0.008(10) 0.022(9) C25F 0.099(12) 0.063(10) 0.057(9) -0.006(8) 0.007(9) 0.019(9) C26F 0.086(11) 0.047(9) 0.046(8) 0.000(7) -0.005(8) 0.018(8) C31F 0.071(10) 0.033(7) 0.052(7) 0.005(6) -0.012(7) -0.002(7) C32F 0.073(12) 0.040(7) 0.056(9) 0.008(7) -0.012(9) 0.005(9) C33F 0.078(13) 0.047(9) 0.059(10) 0.008(8) -0.006(9) 0.013(9) C34F 0.064(12) 0.047(10) 0.058(10) 0.008(8) -0.011(9) 0.012(9) C35F 0.062(12) 0.049(10) 0.054(9) 0.006(8) -0.010(8) 0.014(9) C36F 0.063(11) 0.039(9) 0.054(8) 0.007(7) -0.014(7) 0.004(8) N1A 0.059(7) 0.042(5) 0.044(6) 0.005(4) -0.004(5) 0.004(5) C11A 0.051(7) 0.047(7) 0.037(6) 0.005(5) 0.000(5) 0.006(6) C12A 0.051(8) 0.061(17) 0.050(11) 0.018(10) -0.003(7) 0.001(7) C13A 0.071(10) 0.056(7) 0.043(6) 0.009(5) -0.009(7) -0.007(6) C14A 0.064(14) 0.057(8) 0.078(12) 0.006(7) -0.029(11) -0.004(7) C15A 0.068(9) 0.053(7) 0.055(7) -0.001(6) 0.005(6) 0.005(6) C16A 0.102(14) 0.081(12) 0.065(9) -0.023(8) 0.004(9) 0.000(11) C17A 0.061(7) 0.060(7) 0.054(9) 0.009(7) -0.010(6) 0.002(6) C18A 0.071(10) 0.076(10) 0.070(12) 0.022(9) -0.002(9) -0.003(8) N2A 0.054(8) 0.050(6) 0.051(7) 0.010(5) -0.003(5) 0.004(5) C21A 0.060(10) 0.057(8) 0.053(8) 0.009(7) -0.002(8) -0.005(8) C22A 0.061(11) 0.067(16) 0.069(13) 0.008(11) 0.001(9) -0.005(9) C23A 0.055(9) 0.051(7) 0.066(10) 0.000(7) -0.008(9) 0.002(6) C24A 0.080(14) 0.064(12) 0.064(11) -0.013(8) -0.011(10) 0.012(10) C25A 0.058(9) 0.063(8) 0.059(10) 0.008(7) -0.007(8) 0.015(7) C26A 0.041(9) 0.085(12) 0.064(15) 0.014(11) -0.011(8) 0.013(8) C27A 0.060(9) 0.060(9) 0.052(8) 0.017(6) -0.011(7) -0.006(8) C28A 0.095(16) 0.082(14) 0.054(9) 0.003(9) 0.013(9) -0.026(12) N3A 0.053(5) 0.103(7) 0.051(5) -0.030(5) 0.007(4) 0.016(5) C31A 0.052(6) 0.102(10) 0.044(6) -0.015(6) 0.005(5) 0.006(6) C32A 0.067(9) 0.136(15) 0.048(7) -0.032(8) -0.004(7) 0.000(9) C33A 0.059(7) 0.100(8) 0.060(7) -0.034(6) -0.005(6) 0.018(6) C34A 0.090(11) 0.103(10) 0.066(8) -0.037(7) 0.006(8) 0.010(8) C35A 0.067(7) 0.096(9) 0.052(6) -0.034(6) 0.006(5) 0.020(6) C36A 0.080(9) 0.102(12) 0.067(8) -0.040(8) -0.021(7) 0.028(8) C37A 0.062(7) 0.118(9) 0.076(8) -0.029(7) 0.028(6) 0.010(7) C38A 0.086(11) 0.117(10) 0.083(10) -0.029(8) 0.032(9) 0.007(8) N4A 0.250(17) 0.101(10) 0.091(9) -0.022(8) -0.041(11) -0.028(11) C41A 0.254(18) 0.106(14) 0.108(12) -0.032(11) -0.035(12) -0.023(13) C42A 0.25(2) 0.12(2) 0.092(16) -0.046(16) -0.037(16) -0.024(19) C43A 0.27(2) 0.106(12) 0.112(14) -0.034(10) -0.045(15) -0.036(13) C44A 0.32(3) 0.102(16) 0.13(2) -0.028(15) -0.07(2) -0.04(2) C45A 0.229(19) 0.071(11) 0.082(10) -0.013(9) -0.045(12) -0.039(12) C46A 0.19(3) 0.071(15) 0.095(19) -0.012(13) -0.02(2) -0.041(18) C47A 0.252(19) 0.129(13) 0.091(12) -0.016(11) -0.034(13) -0.014(14) C48A 0.24(2) 0.24(4) 0.045(17) 0.01(2) -0.018(16) -0.019(18) N1B 0.057(9) 0.045(7) 0.053(8) 0.004(7) -0.002(7) 0.008(7) C11B 0.058(11) 0.054(12) 0.052(9) 0.005(8) -0.001(8) 0.007(10) C12B 0.058(14) 0.07(3) 0.05(2) 0.012(19) -0.002(12) 0.002(14) C13B 0.065(13) 0.046(9) 0.051(10) 0.004(8) -0.002(10) 0.004(8) C14B 0.07(3) 0.047(11) 0.058(18) 0.003(11) -0.01(2) 0.017(12) C15B 0.056(12) 0.047(9) 0.067(11) -0.003(8) 0.008(9) -0.002(9) C16B 0.09(2) 0.09(2) 0.072(13) -0.015(12) 0.002(12) -0.003(18) C17B 0.055(10) 0.064(11) 0.059(13) 0.014(11) -0.002(9) 0.005(8) C18B 0.066(15) 0.104(19) 0.08(2) 0.036(19) -0.012(15) -0.015(14) N2B 0.045(8) 0.063(7) 0.059(8) 0.013(6) -0.005(6) -0.003(6) C21B 0.047(11) 0.059(10) 0.063(10) 0.013(8) 0.004(8) 0.000(8) C22B 0.044(12) 0.052(17) 0.090(19) 0.014(15) 0.002(10) -0.002(10) C23B 0.050(10) 0.061(8) 0.063(11) 0.014(8) -0.006(9) 0.001(7) C24B 0.065(16) 0.063(13) 0.068(13) 0.012(10) -0.007(12) -0.007(12) C25B 0.044(9) 0.067(10) 0.059(11) 0.011(9) -0.002(8) 0.000(8) C26B 0.050(13) 0.11(2) 0.08(2) 0.036(18) -0.007(12) -0.019(13) C27B 0.056(11) 0.063(12) 0.062(9) 0.012(8) -0.004(8) -0.009(9) C28B 0.13(3) 0.070(14) 0.061(13) 0.007(11) -0.022(15) -0.010(14) N3B 0.062(9) 0.099(11) 0.062(10) -0.032(9) 0.005(9) 0.015(9) C31B 0.059(10) 0.105(14) 0.063(12) -0.024(11) 0.004(10) 0.009(10) C32B 0.08(3) 0.12(3) 0.067(16) -0.031(18) 0.001(17) 0.01(2) C33B 0.061(15) 0.099(12) 0.064(16) -0.032(10) 0.002(14) 0.014(11) C34B 0.07(2) 0.11(2) 0.08(3) -0.03(2) 0.00(2) 0.009(17) C35B 0.066(13) 0.097(14) 0.060(11) -0.031(10) 0.008(10) 0.017(12) C36B 0.07(2) 0.09(3) 0.071(19) -0.03(2) -0.001(17) 0.01(2) C37B 0.062(10) 0.108(14) 0.068(12) -0.032(11) 0.010(10) 0.013(10) C38B 0.082(18) 0.13(3) 0.09(2) -0.04(2) 0.000(17) -0.003(19) N4B 0.260(17) 0.111(9) 0.113(9) -0.014(8) -0.042(11) -0.021(11) C41B 0.270(19) 0.147(16) 0.136(15) -0.011(13) -0.037(13) -0.006(14) C42B 0.31(3) 0.18(2) 0.18(3) -0.04(2) -0.03(3) 0.01(2) C43B 0.275(19) 0.111(12) 0.126(13) -0.018(10) -0.028(13) -0.023(13) C44B 0.34(3) 0.136(16) 0.19(3) -0.035(17) -0.02(3) -0.040(19) C45B 0.245(19) 0.112(11) 0.126(11) -0.018(9) -0.036(12) -0.026(12) C46B 0.16(2) 0.083(17) 0.109(12) 0.010(11) -0.069(12) -0.006(16) C47B 0.27(2) 0.129(14) 0.122(11) -0.009(10) -0.034(12) -0.012(15) C48B 0.28(4) 0.14(3) 0.15(2) 0.017(19) -0.02(2) 0.01(3) C1S 0.146(13) 0.142(10) 0.079(11) 0.025(9) -0.003(11) -0.025(9) Cl1S 0.079(3) 0.129(4) 0.045(2) 0.011(3) -0.001(2) -0.013(3) Cl2S 0.156(7) 0.171(8) 0.087(4) 0.025(5) 0.012(5) -0.043(6) C2T 0.203(14) 0.185(18) 0.128(14) 0.021(14) -0.005(11) -0.018(13) Cl3T 0.202(10) 0.200(11) 0.139(8) 0.021(9) -0.008(8) -0.024(9) Cl4T 0.210(11) 0.171(10) 0.108(7) 0.026(8) 0.000(8) -0.010(10) C2U 0.135(13) 0.089(12) 0.123(13) 0.022(12) -0.045(11) -0.019(11) Cl3U 0.128(12) 0.132(12) 0.068(9) 0.038(10) -0.041(10) -0.025(11) Cl4U 0.124(13) 0.067(10) 0.136(13) 0.028(10) -0.065(11) -0.027(10) C2S 0.125(11) 0.080(10) 0.134(10) 0.010(9) -0.042(9) -0.006(9) Cl3S 0.098(5) 0.096(5) 0.095(5) 0.040(4) -0.028(4) -0.015(4) Cl4S 0.094(6) 0.056(4) 0.217(10) -0.040(5) -0.054(6) 0.007(4) C3S 0.168(13) 0.183(11) 0.196(11) 0.024(9) 0.025(10) 0.122(10) Cl5S 0.148(6) 0.214(9) 0.185(7) 0.061(7) 0.036(6) 0.120(7) Cl6S 0.207(9) 0.182(8) 0.204(9) 0.025(7) 0.003(8) 0.091(8) C3T 0.175(13) 0.200(13) 0.201(12) 0.013(11) 0.030(12) 0.110(12) Cl5T 0.189(13) 0.222(14) 0.208(13) 0.015(12) 0.004(12) 0.093(12) Cl6T 0.198(17) 0.248(18) 0.216(15) 0.003(14) 0.031(13) 0.096(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C6 Fe1 C4 179.1(11) C6 Fe1 C1 92.7(16) C4 Fe1 C1 87.0(3) C6 Fe1 C5 87(3) C4 Fe1 C5 92(2) C1 Fe1 C5 84.9(16) C6 Fe1 C3 89.2(10) C4 Fe1 C3 91.6(3) C1 Fe1 C3 92.4(3) C5 Fe1 C3 175(2) C5E Fe1 C6F 93(3) C6 Fe1 C2 93.3(16) C4 Fe1 C2 87.0(3) C1 Fe1 C2 173.4(3) C5 Fe1 C2 92.6(16) C3 Fe1 C2 90.5(3) N1 C1 Fe1 174.0(7) C1 N1 B1 172.0(8) N1 B1 C131 106.9(6) N1 B1 C111 106.0(7) C131 B1 C111 116.8(6) N1 B1 C121 108.4(6) C131 B1 C121 108.4(7) C111 B1 C121 110.0(6) C112 C111 C116 115.0(9) C112 C111 B1 125.5(9) C116 C111 B1 119.4(7) C111 C112 C113 123.4(12) C111 C112 H112 118.3 C113 C112 H112 118.3 C114 C113 C112 120.2(11) C114 C113 H113 119.9 C112 C113 H113 119.9 C115 C114 C113 118.8(11) C115 C114 H114 120.6 C113 C114 H114 120.6 C114 C115 C116 118.4(12) C114 C115 H115 120.8 C116 C115 H115 120.8 C111 C116 C115 124.1(11) C111 C116 H116 118.0 C115 C116 H116 118.0 C126 C121 C122 115.7(8) C126 C121 B1 123.8(7) C122 C121 B1 120.4(7) C121 C122 C123 122.8(9) C121 C122 H122 118.6 C123 C122 H122 118.6 C124 C123 C122 119.7(10) C124 C123 H123 120.1 C122 C123 H123 120.1 C125 C124 C123 118.9(10) C125 C124 H124 120.6 C123 C124 H124 120.6 C124 C125 C126 120.9(9) C124 C125 H125 119.5 C126 C125 H125 119.5 C121 C126 C125 122.0(8) C121 C126 H126 119.0 C125 C126 H126 119.0 C136 C131 C132 113.2(8) C136 C131 B1 120.7(6) C132 C131 B1 125.4(8) C131 C132 C133 123.5(9) C131 C132 H132 118.3 C133 C132 H132 118.3 C134 C133 C132 120.9(9) C134 C133 H133 119.6 C132 C133 H133 119.6 C133 C134 C135 117.9(10) C133 C134 H134 121.0 C135 C134 H134 121.0 C134 C135 C136 120.9(9) C134 C135 H135 119.6 C136 C135 H135 119.6 C131 C136 C135 123.6(8) C131 C136 H136 118.2 C135 C136 H136 118.2 N2 C2 Fe1 175.2(7) C2 N2 B2 168.5(7) N2 B2 C231 107.1(7) N2 B2 C211 108.6(6) C231 B2 C211 107.9(7) N2 B2 C221 107.0(6) C231 B2 C221 111.9(7) C211 B2 C221 114.2(7) C216 C211 C212 115.4(8) C216 C211 B2 121.6(7) C212 C211 B2 122.0(8) C213 C212 C211 121.6(12) C213 C212 H212 119.2 C211 C212 H212 119.2 C214 C213 C212 121.0(12) C214 C213 H213 119.5 C212 C213 H213 119.5 C213 C214 C215 120.3(11) C213 C214 H214 119.8 C215 C214 H214 119.8 C216 C215 C214 118.9(12) C216 C215 H215 120.6 C214 C215 H215 120.6 C215 C216 C211 122.7(9) C215 C216 H216 118.6 C211 C216 H216 118.6 C226 C221 C222 116.3(8) C226 C221 B2 124.1(7) C222 C221 B2 119.6(8) C223 C222 C221 121.9(10) C223 C222 H222 119.1 C221 C222 H222 119.1 C224 C223 C222 120.9(9) C224 C223 H223 119.6 C222 C223 H223 119.6 C223 C224 C225 118.5(9) C223 C224 H224 120.7 C225 C224 H224 120.7 C226 C225 C224 119.4(9) C226 C225 H225 120.3 C224 C225 H225 120.3 C221 C226 C225 123.0(8) C221 C226 H226 118.5 C225 C226 H226 118.5 C232 C231 C236 114.8(8) C232 C231 B2 122.1(7) C236 C231 B2 123.1(7) C233 C232 C231 122.8(9) C233 C232 H232 118.6 C231 C232 H232 118.6 C232 C233 C234 121.2(8) C232 C233 H233 119.4 C234 C233 H233 119.4 C235 C234 C233 117.2(9) C235 C234 H234 121.4 C233 C234 H234 121.4 C234 C235 C236 122.2(9) C234 C235 H235 118.9 C236 C235 H235 118.9 C235 C236 C231 121.9(7) C235 C236 H236 119.1 C231 C236 H236 119.1 N3 C3 Fe1 174.0(7) C3 N3 B3 173.5(8) N3 B3 C331 107.0(7) N3 B3 C311 106.3(6) C331 B3 C311 113.9(7) N3 B3 C321 108.2(7) C331 B3 C321 110.3(7) C311 B3 C321 110.9(7) C316 C311 C312 116.0(8) C316 C311 B3 121.7(7) C312 C311 B3 122.3(8) C311 C312 C313 121.7(10) C311 C312 H312 119.1 C313 C312 H312 119.1 C314 C313 C312 120.3(10) C314 C313 H313 119.8 C312 C313 H313 119.8 C315 C314 C313 118.9(10) C315 C314 H314 120.5 C313 C314 H314 120.5 C314 C315 C316 121.0(10) C314 C315 H315 119.5 C316 C315 H315 119.5 C311 C316 C315 122.0(8) C311 C316 H316 119.0 C315 C316 H316 119.0 C326 C321 C322 116.8(9) C326 C321 B3 123.0(8) C322 C321 B3 120.2(9) C321 C322 C323 121.0(12) C321 C322 H322 119.5 C323 C322 H322 119.5 C324 C323 C322 120.6(13) C324 C323 H323 119.7 C322 C323 H323 119.7 C323 C324 C325 120.0(11) C323 C324 H324 120.0 C325 C324 H324 120.0 C324 C325 C326 118.7(13) C324 C325 H325 120.7 C326 C325 H325 120.7 C321 C326 C325 122.8(11) C321 C326 H326 118.6 C325 C326 H326 118.6 C336 C331 C332 115.1(8) C336 C331 B3 124.0(7) C332 C331 B3 120.7(8) C333 C332 C331 121.7(9) C333 C332 H332 119.1 C331 C332 H332 119.1 C334 C333 C332 121.4(9) C334 C333 H333 119.3 C332 C333 H333 119.3 C333 C334 C335 118.0(10) C333 C334 H334 121.0 C335 C334 H334 121.0 C336 C335 C334 120.1(10) C336 C335 H335 120.0 C334 C335 H335 120.0 C335 C336 C331 123.6(8) C335 C336 H336 118.2 C331 C336 H336 118.2 N4 C4 Fe1 179.6(8) C4 N4 B4 176.3(7) N4 B4 C431 108.3(6) N4 B4 C411 107.5(6) C431 B4 C411 112.4(7) N4 B4 C421 107.0(6) C431 B4 C421 110.4(6) C411 B4 C421 111.0(6) C416 C411 C412 114.8(7) C416 C411 B4 122.1(7) C412 C411 B4 123.0(7) C413 C412 C411 123.2(7) C413 C412 H412 118.4 C411 C412 H412 118.4 C412 C413 C414 119.6(8) C412 C413 H413 120.2 C414 C413 H413 120.2 C415 C414 C413 119.3(8) C415 C414 H414 120.3 C413 C414 H414 120.3 C416 C415 C414 119.8(8) C416 C415 H415 120.1 C414 C415 H415 120.1 C415 C416 C411 123.3(8) C415 C416 H416 118.4 C411 C416 H416 118.4 C426 C421 C422 116.4(8) C426 C421 B4 122.2(7) C422 C421 B4 121.4(8) C423 C422 C421 121.3(10) C423 C422 H422 119.3 C421 C422 H422 119.3 C424 C423 C422 121.3(10) C424 C423 H423 119.4 C422 C423 H423 119.4 C423 C424 C425 118.7(9) C423 C424 H424 120.6 C425 C424 H424 120.6 C426 C425 C424 119.4(10) C426 C425 H425 120.3 C424 C425 H425 120.3 C421 C426 C425 122.8(9) C421 C426 H426 118.6 C425 C426 H426 118.6 C432 C431 C436 115.5(8) C432 C431 B4 121.3(7) C436 C431 B4 123.2(8) C433 C432 C431 121.9(9) C433 C432 H432 119.0 C431 C432 H432 119.0 C434 C433 C432 120.6(10) C434 C433 H433 119.7 C432 C433 H433 119.7 C435 C434 C433 119.4(10) C435 C434 H434 120.3 C433 C434 H434 120.3 C434 C435 C436 119.9(10) C434 C435 H435 120.0 C436 C435 H435 120.0 C435 C436 C431 122.6(9) C435 C436 H436 118.7 C431 C436 H436 118.7 N5 C5 Fe1 176(4) C5 N5 B5 165(4) N5 B5 C511 107.5(14) N5 B5 C531 108.7(15) C511 B5 C531 114.4(14) N5 B5 C521 110.1(16) C511 B5 C521 108.4(14) C531 B5 C521 107.7(14) C516 C511 C512 116.8(15) C516 C511 B5 122.6(16) C512 C511 B5 120.6(15) C513 C512 C511 122.2(17) C513 C512 H512 118.9 C511 C512 H512 118.9 C514 C513 C512 119.5(18) C514 C513 H513 120.3 C512 C513 H513 120.3 C513 C514 C515 120.3(18) C513 C514 H514 119.8 C515 C514 H514 119.8 C514 C515 C516 119.3(18) C514 C515 H515 120.3 C516 C515 H515 120.3 C511 C516 C515 121.7(18) C511 C516 H516 119.2 C515 C516 H516 119.2 C526 C521 C522 114.9(14) C526 C521 B5 122.0(14) C522 C521 B5 122.8(14) C521 C522 C523 122.3(16) C521 C522 H522 118.9 C523 C522 H522 118.9 C524 C523 C522 119.3(17) C524 C523 H523 120.3 C522 C523 H523 120.3 C523 C524 C525 120.5(17) C523 C524 H524 119.7 C525 C524 H524 119.7 C524 C525 C526 118.4(17) C524 C525 H525 120.8 C526 C525 H525 120.8 C521 C526 C525 124.3(17) C521 C526 H526 117.9 C525 C526 H526 117.9 C536 C531 C532 115.0(15) C536 C531 B5 122.9(15) C532 C531 B5 122.1(15) C533 C532 C531 123.9(17) C533 C532 H532 118.1 C531 C532 H532 118.1 C534 C533 C532 119.0(18) C534 C533 H533 120.5 C532 C533 H533 120.5 C535 C534 C533 119.2(18) C535 C534 H534 120.4 C533 C534 H534 120.4 C534 C535 C536 120.6(19) C534 C535 H535 119.7 C536 C535 H535 119.7 C531 C536 C535 122.3(18) C531 C536 H536 118.8 C535 C536 H536 118.8 N5E C5E Fe1 167(6) C5E N5E B5E 179(4) N5E B5E C11E 107.7(16) N5E B5E C21E 106.6(16) C11E B5E C21E 110.5(14) N5E B5E C31E 104.7(15) C11E B5E C31E 115.4(15) C21E B5E C31E 111.2(15) C16E C11E C12E 115.7(15) C16E C11E B5E 123.6(15) C12E C11E B5E 120.4(15) C11E C12E C13E 122.0(17) C11E C12E H12E 119.0 C13E C12E H12E 119.0 C14E C13E C12E 120.3(18) C14E C13E H13E 119.9 C12E C13E H13E 119.9 C15E C14E C13E 119.9(18) C15E C14E H14E 120.0 C13E C14E H14E 120.0 C14E C15E C16E 118.6(17) C14E C15E H15E 120.7 C16E C15E H15E 120.7 C11E C16E C15E 123.4(17) C11E C16E H16E 118.3 C15E C16E H16E 118.3 C22E C21E C26E 115.8(15) C22E C21E B5E 123.9(15) C26E C21E B5E 120.3(14) C21E C22E C23E 122.5(17) C21E C22E H22E 118.7 C23E C22E H22E 118.7 C24E C23E C22E 119.3(17) C24E C23E H23E 120.3 C22E C23E H23E 120.3 C23E C24E C25E 119.6(17) C23E C24E H24E 120.2 C25E C24E H24E 120.2 C24E C25E C26E 120.0(18) C24E C25E H25E 120.0 C26E C25E H25E 120.0 C21E C26E C25E 122.3(16) C21E C26E H26E 118.9 C25E C26E H26E 118.9 C36E C31E C32E 116.8(16) C36E C31E B5E 122.2(15) C32E C31E B5E 120.8(15) C31E C32E C33E 122.0(18) C31E C32E H32E 119.0 C33E C32E H32E 119.0 C34E C33E C32E 118.5(18) C34E C33E H33E 120.8 C32E C33E H33E 120.8 C35E C34E C33E 121.5(19) C35E C34E H34E 119.2 C33E C34E H34E 119.2 C34E C35E C36E 118.7(19) C34E C35E H35E 120.7 C36E C35E H35E 120.7 C31E C36E C35E 122.3(18) C31E C36E H36E 118.8 C35E C36E H36E 118.8 N6 C6 Fe1 176(3) C6 N6 B6 173(3) N6 B6 C621 105.9(12) N6 B6 C631 107.8(12) C621 B6 C631 110.4(12) N6 B6 C611 106.4(12) C621 B6 C611 117.2(12) C631 B6 C611 108.6(12) C616 C611 C612 116.2(13) C616 C611 B6 121.7(13) C612 C611 B6 121.9(11) C613 C612 C611 121.5(14) C613 C612 H612 119.2 C611 C612 H612 119.2 C614 C613 C612 120.2(16) C614 C613 H613 119.9 C612 C613 H613 119.9 C615 C614 C613 120.0(17) C615 C614 H614 120.0 C613 C614 H614 120.0 C614 C615 C616 119.8(16) C614 C615 H615 120.1 C616 C615 H615 120.1 C611 C616 C615 122.2(16) C611 C616 H616 118.9 C615 C616 H616 118.9 C622 C621 C626 114.4(14) C622 C621 B6 122.7(14) C626 C621 B6 122.9(12) C621 C622 C623 122.3(17) C621 C622 H622 118.9 C623 C622 H622 118.9 C624 C623 C622 121.4(17) C624 C623 H623 119.3 C622 C623 H623 119.3 C625 C624 C623 118.4(18) C625 C624 H624 120.8 C623 C624 H624 120.8 C624 C625 C626 120.1(18) C624 C625 H625 120.0 C626 C625 H625 120.0 C625 C626 C621 123.3(16) C625 C626 H626 118.4 C621 C626 H626 118.4 C632 C631 C636 117.9(12) C632 C631 B6 121.1(12) C636 C631 B6 120.9(12) C631 C632 C633 121.2(14) C631 C632 H632 119.4 C633 C632 H632 119.4 C634 C633 C632 118.8(14) C634 C633 H633 120.6 C632 C633 H633 120.6 C635 C634 C633 120.7(15) C635 C634 H634 119.7 C633 C634 H634 119.7 C634 C635 C636 119.8(15) C634 C635 H635 120.1 C636 C635 H635 120.1 C631 C636 C635 121.4(14) C631 C636 H636 119.3 C635 C636 H636 119.3 N6F C6F Fe1 175(6) C6F N6F B6F 171(4) N6F B6F C21F 105.9(16) N6F B6F C11F 106.7(16) C21F B6F C11F 112.6(16) N6F B6F C31F 109.5(16) C21F B6F C31F 112.9(16) C11F B6F C31F 108.9(16) C12F C11F C16F 113.9(17) C12F C11F B6F 122.8(16) C16F C11F B6F 122.7(17) C11F C12F C13F 124(2) C11F C12F H12F 118.0 C13F C12F H12F 118.0 C14F C13F C12F 118(2) C14F C13F H13F 121.1 C12F C13F H13F 121.1 C13F C14F C15F 122(2) C13F C14F H14F 118.9 C15F C14F H14F 118.9 C14F C15F C16F 116(2) C14F C15F H15F 121.8 C16F C15F H15F 121.8 C11F C16F C15F 125(2) C11F C16F H16F 117.6 C15F C16F H16F 117.6 C22F C21F C26F 115.3(17) C22F C21F B6F 123.9(17) C26F C21F B6F 119.9(15) C23F C22F C21F 124(2) C23F C22F H22F 117.9 C21F C22F H22F 117.9 C24F C23F C22F 119(2) C24F C23F H23F 120.7 C22F C23F H23F 120.7 C25F C24F C23F 119(2) C25F C24F H24F 120.3 C23F C24F H24F 120.3 C24F C25F C26F 121(2) C24F C25F H25F 119.4 C26F C25F H25F 119.4 C21F C26F C25F 121.0(18) C21F C26F H26F 119.5 C25F C26F H26F 119.5 C36F C31F C32F 115.7(16) C36F C31F B6F 123.0(16) C32F C31F B6F 121.0(16) C31F C32F C33F 122.1(19) C31F C32F H32F 119.0 C33F C32F H32F 119.0 C34F C33F C32F 120(2) C34F C33F H33F 120.2 C32F C33F H33F 120.2 C33F C34F C35F 119.8(19) C33F C34F H34F 120.1 C35F C34F H34F 120.1 C34F C35F C36F 119.4(19) C34F C35F H35F 120.3 C36F C35F H35F 120.3 C31F C36F C35F 122.6(19) C31F C36F H36F 118.7 C35F C36F H36F 118.7 C11A N1A C17A 108.4(11) C11A N1A C15A 108.1(11) C17A N1A C15A 110.5(11) C11A N1A C13A 110.6(12) C17A N1A C13A 109.6(11) C15A N1A C13A 109.6(11) C12A C11A N1A 115.0(16) C12A C11A H11A 108.5 N1A C11A H11A 108.5 C12A C11A H11B 108.5 N1A C11A H11B 108.5 H11A C11A H11B 107.5 C11A C12A H12A 109.5 C11A C12A H12B 109.5 H12A C12A H12B 109.5 C11A C12A H12C 109.5 H12A C12A H12C 109.5 H12B C12A H12C 109.5 C14A C13A N1A 115.7(16) C14A C13A H13A 108.4 N1A C13A H13A 108.4 C14A C13A H13B 108.4 N1A C13A H13B 108.4 H13A C13A H13B 107.4 C13A C14A H14A 109.5 C13A C14A H14B 109.5 H14A C14A H14B 109.5 C13A C14A H14C 109.5 H14A C14A H14C 109.5 H14B C14A H14C 109.5 C16A C15A N1A 114.2(13) C16A C15A H15A 108.7 N1A C15A H15A 108.7 C16A C15A H15B 108.7 N1A C15A H15B 108.7 H15A C15A H15B 107.6 C15A C16A H16A 109.5 C15A C16A H16B 109.5 H16A C16A H16B 109.5 C15A C16A H16C 109.5 H16A C16A H16C 109.5 H16B C16A H16C 109.5 N1A C17A C18A 117.2(12) N1A C17A H17A 108.0 C18A C17A H17A 108.0 N1A C17A H17B 108.0 C18A C17A H17B 108.0 H17A C17A H17B 107.2 C17A C18A H18A 109.5 C17A C18A H18B 109.5 H18A C18A H18B 109.5 C17A C18A H18C 109.5 H18A C18A H18C 109.5 H18B C18A H18C 109.5 C27A N2A C21A 110.2(14) C27A N2A C25A 112.8(15) C21A N2A C25A 107.2(13) C27A N2A C23A 106.5(13) C21A N2A C23A 110.0(14) C25A N2A C23A 110.2(14) C22A C21A N2A 113.5(16) C22A C21A H21A 108.9 N2A C21A H21A 108.9 C22A C21A H21B 108.9 N2A C21A H21B 108.9 H21A C21A H21B 107.7 C21A C22A H22A 109.5 C21A C22A H22B 109.5 H22A C22A H22B 109.5 C21A C22A H22C 109.5 H22A C22A H22C 109.5 H22B C22A H22C 109.5 C24A C23A N2A 115.1(14) C24A C23A H23A 108.5 N2A C23A H23A 108.5 C24A C23A H23B 108.5 N2A C23A H23B 108.5 H23A C23A H23B 107.5 C23A C24A H24A 109.5 C23A C24A H24B 109.5 H24A C24A H24B 109.5 C23A C24A H24C 109.5 H24A C24A H24C 109.5 H24B C24A H24C 109.5 C26A C25A N2A 114.6(16) C26A C25A H25A 108.6 N2A C25A H25A 108.6 C26A C25A H25B 108.6 N2A C25A H25B 108.6 H25A C25A H25B 107.6 C25A C26A H26A 109.5 C25A C26A H26B 109.5 H26A C26A H26B 109.5 C25A C26A H26C 109.5 H26A C26A H26C 109.5 H26B C26A H26C 109.5 N2A C27A C28A 115.6(14) N2A C27A H27A 108.4 C28A C27A H27A 108.4 N2A C27A H27B 108.4 C28A C27A H27B 108.4 H27A C27A H27B 107.4 C27A C28A H28A 109.5 C27A C28A H28B 109.5 H28A C28A H28B 109.5 C27A C28A H28C 109.5 H28A C28A H28C 109.5 H28B C28A H28C 109.5 C31A N3A C33A 111.5(10) C31A N3A C35A 105.0(9) C33A N3A C35A 111.9(10) C31A N3A C37A 111.7(11) C33A N3A C37A 107.6(10) C35A N3A C37A 109.1(10) C32A C31A N3A 116.2(11) C32A C31A H31A 108.2 N3A C31A H31A 108.2 C32A C31A H31B 108.2 N3A C31A H31B 108.2 H31A C31A H31B 107.4 C31A C32A H32A 109.5 C31A C32A H32B 109.5 H32A C32A H32B 109.5 C31A C32A H32C 109.5 H32A C32A H32C 109.5 H32B C32A H32C 109.5 C34A C33A N3A 115.8(11) C34A C33A H33A 108.3 N3A C33A H33A 108.3 C34A C33A H33B 108.3 N3A C33A H33B 108.3 H33A C33A H33B 107.4 C33A C34A H34A 109.5 C33A C34A H34B 109.5 H34A C34A H34B 109.5 C33A C34A H34C 109.5 H34A C34A H34C 109.5 H34B C34A H34C 109.5 C36A C35A N3A 115.2(10) C36A C35A H35A 108.5 N3A C35A H35A 108.5 C36A C35A H35B 108.5 N3A C35A H35B 108.5 H35A C35A H35B 107.5 C35A C36A H36A 109.5 C35A C36A H36B 109.5 H36A C36A H36B 109.5 C35A C36A H36C 109.5 H36A C36A H36C 109.5 H36B C36A H36C 109.5 C38A C37A N3A 117.2(12) C38A C37A H37A 108.0 N3A C37A H37A 108.0 C38A C37A H37B 108.0 N3A C37A H37B 108.0 H37A C37A H37B 107.3 C37A C38A H38A 109.5 C37A C38A H38B 109.5 H38A C38A H38B 109.5 C37A C38A H38C 109.5 H38A C38A H38C 109.5 H38B C38A H38C 109.5 C43A N4A C47A 108(2) C43A N4A C45A 108(2) C47A N4A C45A 109(2) C43A N4A C41A 115(2) C47A N4A C41A 110(2) C45A N4A C41A 106(2) C42A C41A N4A 114(2) C42A C41A H41A 108.7 N4A C41A H41A 108.7 C42A C41A H41B 108.7 N4A C41A H41B 108.7 H41A C41A H41B 107.6 C41A C42A H42A 109.5 C41A C42A H42B 109.5 H42A C42A H42B 109.5 C41A C42A H42C 109.5 H42A C42A H42C 109.5 H42B C42A H42C 109.5 N4A C43A C44A 117(2) N4A C43A H43A 108.1 C44A C43A H43A 108.1 N4A C43A H43B 108.1 C44A C43A H43B 108.1 H43A C43A H43B 107.3 C43A C44A H44A 109.5 C43A C44A H44B 109.5 H44A C44A H44B 109.5 C43A C44A H44C 109.5 H44A C44A H44C 109.5 H44B C44A H44C 109.5 C46A C45A N4A 115(2) C46A C45A H45A 108.5 N4A C45A H45A 108.5 C46A C45A H45B 108.5 N4A C45A H45B 108.5 H45A C45A H45B 107.5 C45A C46A H46A 109.5 C45A C46A H46B 109.5 H46A C46A H46B 109.5 C45A C46A H46C 109.5 H46A C46A H46C 109.5 H46B C46A H46C 109.5 C48A C47A N4A 115(3) C48A C47A H47A 108.5 N4A C47A H47A 108.5 C48A C47A H47B 108.5 N4A C47A H47B 108.5 H47A C47A H47B 107.5 C47A C48A H48A 109.5 C47A C48A H48B 109.5 H48A C48A H48B 109.5 C47A C48A H48C 109.5 H48A C48A H48C 109.5 H48B C48A H48C 109.5 C13B N1B C17B 109.5(19) C13B N1B C11B 111(2) C17B N1B C11B 110(2) C13B N1B C15B 107.9(18) C17B N1B C15B 110.7(19) C11B N1B C15B 107(2) C12B C11B N1B 116(3) C12B C11B H11C 108.4 N1B C11B H11C 108.4 C12B C11B H11D 108.4 N1B C11B H11D 108.4 H11C C11B H11D 107.4 C11B C12B H12D 109.5 C11B C12B H12G 109.5 H12D C12B H12G 109.5 C11B C12B H12H 109.5 H12D C12B H12H 109.5 H12G C12B H12H 109.5 C14B C13B N1B 117(3) C14B C13B H13C 108.0 N1B C13B H13C 108.0 C14B C13B H13D 108.0 N1B C13B H13D 108.0 H13C C13B H13D 107.2 C13B C14B H14D 109.5 C13B C14B H14G 109.5 H14D C14B H14G 109.5 C13B C14B H14H 109.5 H14D C14B H14H 109.5 H14G C14B H14H 109.5 C16B C15B N1B 115(2) C16B C15B H15C 108.6 N1B C15B H15C 108.6 C16B C15B H15D 108.6 N1B C15B H15D 108.6 H15C C15B H15D 107.6 C15B C16B H16D 109.5 C15B C16B H16G 109.5 H16D C16B H16G 109.5 C15B C16B H16H 109.5 H16D C16B H16H 109.5 H16G C16B H16H 109.5 C18B C17B N1B 117(2) C18B C17B H17C 108.0 N1B C17B H17C 108.0 C18B C17B H17D 108.0 N1B C17B H17D 108.0 H17C C17B H17D 107.3 C17B C18B H18D 109.5 C17B C18B H18E 109.5 H18D C18B H18E 109.5 C17B C18B H18F 109.5 H18D C18B H18F 109.5 H18E C18B H18F 109.5 C25B N2B C21B 105.2(16) C25B N2B C27B 112.4(18) C21B N2B C27B 113.1(18) C25B N2B C23B 111.1(18) C21B N2B C23B 111.0(17) C27B N2B C23B 104.1(16) C22B C21B N2B 115(2) C22B C21B H21C 108.5 N2B C21B H21C 108.5 C22B C21B H21D 108.5 N2B C21B H21D 108.5 H21C C21B H21D 107.5 C21B C22B H22D 109.5 C21B C22B H22G 109.5 H22D C22B H22G 109.5 C21B C22B H22H 109.5 H22D C22B H22H 109.5 H22G C22B H22H 109.5 C24B C23B N2B 115.1(18) C24B C23B H23C 108.5 N2B C23B H23C 108.5 C24B C23B H23D 108.5 N2B C23B H23D 108.5 H23C C23B H23D 107.5 C23B C24B H24D 109.5 C23B C24B H24G 109.5 H24D C24B H24G 109.5 C23B C24B H24H 109.5 H24D C24B H24H 109.5 H24G C24B H24H 109.5 C26B C25B N2B 118(2) C26B C25B H25C 107.8 N2B C25B H25C 107.8 C26B C25B H25D 107.8 N2B C25B H25D 107.8 H25C C25B H25D 107.1 C25B C26B H26D 109.5 C25B C26B H26G 109.5 H26D C26B H26G 109.5 C25B C26B H26H 109.5 H26D C26B H26H 109.5 H26G C26B H26H 109.5 C28B C27B N2B 115.6(18) C28B C27B H27C 108.4 N2B C27B H27C 108.4 C28B C27B H27D 108.4 N2B C27B H27D 108.4 H27C C27B H27D 107.4 C27B C28B H28D 109.5 C27B C28B H28E 109.5 H28D C28B H28E 109.5 C27B C28B H28F 109.5 H28D C28B H28F 109.5 H28E C28B H28F 109.5 C31B N3B C35B 107(2) C31B N3B C33B 110(2) C35B N3B C33B 111(2) C31B N3B C37B 111(2) C35B N3B C37B 110(2) C33B N3B C37B 107(2) C32B C31B N3B 116(3) C32B C31B H31C 108.4 N3B C31B H31C 108.4 C32B C31B H31D 108.4 N3B C31B H31D 108.4 H31C C31B H31D 107.4 C31B C32B H32D 109.5 C31B C32B H32G 109.5 H32D C32B H32G 109.5 C31B C32B H32H 109.5 H32D C32B H32H 109.5 H32G C32B H32H 109.5 C34B C33B N3B 117(3) C34B C33B H33C 108.1 N3B C33B H33C 108.1 C34B C33B H33D 108.1 N3B C33B H33D 108.1 H33C C33B H33D 107.3 C33B C34B H34D 109.5 C33B C34B H34G 109.5 H34D C34B H34G 109.5 C33B C34B H34H 109.5 H34D C34B H34H 109.5 H34G C34B H34H 109.5 C36B C35B N3B 114(3) C36B C35B H35C 108.6 N3B C35B H35C 108.6 C36B C35B H35D 108.6 N3B C35B H35D 108.6 H35C C35B H35D 107.6 C35B C36B H36D 109.5 C35B C36B H36G 109.5 H36D C36B H36G 109.5 C35B C36B H36H 109.5 H36D C36B H36H 109.5 H36G C36B H36H 109.5 C38B C37B N3B 116(3) C38B C37B H37C 108.3 N3B C37B H37C 108.3 C38B C37B H37D 108.3 N3B C37B H37D 108.3 H37C C37B H37D 107.4 C37B C38B H38D 109.5 C37B C38B H38E 109.5 H38D C38B H38E 109.5 C37B C38B H38F 109.5 H38D C38B H38F 109.5 H38E C38B H38F 109.5 C43B N4B C47B 111(2) C43B N4B C45B 115.3(19) C47B N4B C45B 114(2) C43B N4B C41B 110(2) C47B N4B C41B 107(2) C45B N4B C41B 99(2) C42B C41B N4B 110(2) C42B C41B H41C 109.7 N4B C41B H41C 109.7 C42B C41B H41D 109.7 N4B C41B H41D 109.7 H41C C41B H41D 108.2 C41B C42B H42D 109.5 C41B C42B H42E 109.5 H42D C42B H42E 109.5 C41B C42B H42F 109.5 H42D C42B H42F 109.5 H42E C42B H42F 109.5 C44B C43B N4B 120(3) C44B C43B H43C 107.3 N4B C43B H43C 107.3 C44B C43B H43D 107.3 N4B C43B H43D 107.3 H43C C43B H43D 106.9 C43B C44B H44D 109.5 C43B C44B H44E 109.5 H44D C44B H44E 109.5 C43B C44B H44F 109.5 H44D C44B H44F 109.5 H44E C44B H44F 109.5 C46B C45B N4B 121(2) C46B C45B H45C 107.0 N4B C45B H45C 107.0 C46B C45B H45D 107.0 N4B C45B H45D 107.0 H45C C45B H45D 106.8 C45B C46B H46D 109.5 C45B C46B H46E 109.5 H46D C46B H46E 109.5 C45B C46B H46F 109.5 H46D C46B H46F 109.5 H46E C46B H46F 109.5 C48B C47B N4B 122(2) C48B C47B H47C 106.8 N4B C47B H47C 106.8 C48B C47B H47D 106.8 N4B C47B H47D 106.8 H47C C47B H47D 106.6 C47B C48B H48D 109.5 C47B C48B H48E 109.5 H48D C48B H48E 109.5 C47B C48B H48F 109.5 H48D C48B H48F 109.5 H48E C48B H48F 109.5 Cl1S C1S Cl2S 123.6(18) Cl1S C1S H1S1 106.4 Cl2S C1S H1S1 106.4 Cl1S C1S H1S2 106.4 Cl2S C1S H1S2 106.4 H1S1 C1S H1S2 106.5 Cl3T C2T Cl4T 110.6(19) Cl3T C2T H2T1 109.5 Cl4T C2T H2T1 109.5 Cl3T C2T H2T2 109.5 Cl4T C2T H2T2 109.5 H2T1 C2T H2T2 108.1 Cl4U C2U Cl3U 111(2) Cl4U C2U H2U1 109.5 Cl3U C2U H2U1 109.5 Cl4U C2U H2U2 109.5 Cl3U C2U H2U2 109.5 H2U1 C2U H2U2 108.0 Cl3S C2S Cl4S 113.2(16) Cl3S C2S H2S1 108.9 Cl4S C2S H2S1 108.9 Cl3S C2S H2S2 108.9 Cl4S C2S H2S2 108.9 H2S1 C2S H2S2 107.7 Cl5S C3S Cl6S 112.1(17) Cl5S C3S H3S1 109.2 Cl6S C3S H3S1 109.2 Cl5S C3S H3S2 109.2 Cl6S C3S H3S2 109.2 H3S1 C3S H3S2 107.9 Cl5T C3T Cl6T 111(2) Cl5T C3T H3T1 109.4 Cl6T C3T H3T1 109.4 Cl5T C3T H3T2 109.4 Cl6T C3T H3T2 109.4 H3T1 C3T H3T2 108.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 C6 1.862(13) Fe1 C5E 1.885(15) Fe1 C4 1.908(8) Fe1 C1 1.908(7) Fe1 C5 1.909(14) Fe1 C3 1.913(8) Fe1 C6F 1.917(16) Fe1 C2 1.925(7) C1 N1 1.170(9) N1 B1 1.559(9) B1 C131 1.622(11) B1 C111 1.635(11) B1 C121 1.637(11) C111 C112 1.364(11) C111 C116 1.386(12) C112 C113 1.388(13) C112 H112 0.9500 C113 C114 1.384(15) C113 H113 0.9500 C114 C115 1.383(15) C114 H114 0.9500 C115 C116 1.400(13) C115 H115 0.9500 C116 H116 0.9500 C121 C126 1.388(10) C121 C122 1.391(11) C122 C123 1.397(13) C122 H122 0.9500 C123 C124 1.374(13) C123 H123 0.9500 C124 C125 1.371(12) C124 H124 0.9500 C125 C126 1.393(11) C125 H125 0.9500 C126 H126 0.9500 C131 C136 1.393(11) C131 C132 1.398(11) C132 C133 1.405(13) C132 H132 0.9500 C133 C134 1.357(13) C133 H133 0.9500 C134 C135 1.368(12) C134 H134 0.9500 C135 C136 1.400(11) C135 H135 0.9500 C136 H136 0.9500 C2 N2 1.141(9) N2 B2 1.577(10) B2 C231 1.621(13) B2 C211 1.626(12) B2 C221 1.631(12) C211 C216 1.398(13) C211 C212 1.411(12) C212 C213 1.384(17) C212 H212 0.9500 C213 C214 1.34(2) C213 H213 0.9500 C214 C215 1.392(18) C214 H214 0.9500 C215 C216 1.384(14) C215 H215 0.9500 C216 H216 0.9500 C221 C226 1.373(12) C221 C222 1.403(12) C222 C223 1.379(14) C222 H222 0.9500 C223 C224 1.374(15) C223 H223 0.9500 C224 C225 1.404(14) C224 H224 0.9500 C225 C226 1.387(13) C225 H225 0.9500 C226 H226 0.9500 C231 C232 1.400(11) C231 C236 1.411(12) C232 C233 1.385(13) C232 H232 0.9500 C233 C234 1.391(14) C233 H233 0.9500 C234 C235 1.368(12) C234 H234 0.9500 C235 C236 1.388(12) C235 H235 0.9500 C236 H236 0.9500 C3 N3 1.164(10) N3 B3 1.573(10) B3 C331 1.626(14) B3 C311 1.635(13) B3 C321 1.643(13) C311 C316 1.382(12) C311 C312 1.397(12) C312 C313 1.398(16) C312 H312 0.9500 C313 C314 1.377(17) C313 H313 0.9500 C314 C315 1.351(15) C314 H314 0.9500 C315 C316 1.398(13) C315 H315 0.9500 C316 H316 0.9500 C321 C326 1.382(15) C321 C322 1.403(15) C322 C323 1.417(15) C322 H322 0.9500 C323 C324 1.37(2) C323 H323 0.9500 C324 C325 1.39(2) C324 H324 0.9500 C325 C326 1.417(14) C325 H325 0.9500 C326 H326 0.9500 C331 C336 1.381(12) C331 C332 1.406(12) C332 C333 1.389(15) C332 H332 0.9500 C333 C334 1.369(17) C333 H333 0.9500 C334 C335 1.389(14) C334 H334 0.9500 C335 C336 1.380(12) C335 H335 0.9500 C336 H336 0.9500 C4 N4 1.166(10) N4 B4 1.557(10) B4 C431 1.627(12) B4 C411 1.635(12) B4 C421 1.636(11) C411 C416 1.397(11) C411 C412 1.404(11) C412 C413 1.384(11) C412 H412 0.9500 C413 C414 1.385(13) C413 H413 0.9500 C414 C415 1.383(13) C414 H414 0.9500 C415 C416 1.381(11) C415 H415 0.9500 C416 H416 0.9500 C421 C426 1.369(12) C421 C422 1.403(12) C422 C423 1.392(13) C422 H422 0.9500 C423 C424 1.351(17) C423 H423 0.9500 C424 C425 1.404(16) C424 H424 0.9500 C425 C426 1.390(13) C425 H425 0.9500 C426 H426 0.9500 C431 C432 1.401(13) C431 C436 1.410(12) C432 C433 1.394(13) C432 H432 0.9500 C433 C434 1.380(16) C433 H433 0.9500 C434 C435 1.378(16) C434 H434 0.9500 C435 C436 1.391(13) C435 H435 0.9500 C436 H436 0.9500 C5 N5 1.181(16) N5 B5 1.572(16) B5 C511 1.613(16) B5 C531 1.628(16) B5 C521 1.635(15) C511 C516 1.379(17) C511 C512 1.398(16) C512 C513 1.388(17) C512 H512 0.9500 C513 C514 1.371(18) C513 H513 0.9500 C514 C515 1.377(18) C514 H514 0.9500 C515 C516 1.409(17) C515 H515 0.9500 C516 H516 0.9500 C521 C526 1.365(16) C521 C522 1.397(16) C522 C523 1.408(17) C522 H522 0.9500 C523 C524 1.360(18) C523 H523 0.9500 C524 C525 1.365(18) C524 H524 0.9500 C525 C526 1.401(17) C525 H525 0.9500 C526 H526 0.9500 C531 C536 1.389(16) C531 C532 1.393(16) C532 C533 1.391(17) C532 H532 0.9500 C533 C534 1.381(18) C533 H533 0.9500 C534 C535 1.376(17) C534 H534 0.9500 C535 C536 1.394(17) C535 H535 0.9500 C536 H536 0.9500 C5E N5E 1.166(17) N5E B5E 1.568(16) B5E C11E 1.617(16) B5E C21E 1.625(16) B5E C31E 1.638(16) C11E C16E 1.381(16) C11E C12E 1.392(16) C12E C13E 1.394(18) C12E H12E 0.9500 C13E C14E 1.373(17) C13E H13E 0.9500 C14E C15E 1.372(17) C14E H14E 0.9500 C15E C16E 1.407(17) C15E H15E 0.9500 C16E H16E 0.9500 C21E C22E 1.387(16) C21E C26E 1.393(17) C22E C23E 1.403(17) C22E H22E 0.9500 C23E C24E 1.371(18) C23E H23E 0.9500 C24E C25E 1.373(17) C24E H24E 0.9500 C25E C26E 1.395(17) C25E H25E 0.9500 C26E H26E 0.9500 C31E C36E 1.386(17) C31E C32E 1.389(16) C32E C33E 1.406(17) C32E H32E 0.9500 C33E C34E 1.380(18) C33E H33E 0.9500 C34E C35E 1.363(18) C34E H34E 0.9500 C35E C36E 1.402(17) C35E H35E 0.9500 C36E H36E 0.9500 C6 N6 1.168(14) N6 B6 1.550(15) B6 C621 1.628(15) B6 C631 1.637(15) B6 C611 1.644(15) C611 C616 1.387(15) C611 C612 1.403(16) C612 C613 1.399(16) C612 H612 0.9500 C613 C614 1.377(16) C613 H613 0.9500 C614 C615 1.359(18) C614 H614 0.9500 C615 C616 1.410(17) C615 H615 0.9500 C616 H616 0.9500 C621 C622 1.391(15) C621 C626 1.400(17) C622 C623 1.393(17) C622 H622 0.9500 C623 C624 1.372(18) C623 H623 0.9500 C624 C625 1.364(18) C624 H624 0.9500 C625 C626 1.399(17) C625 H625 0.9500 C626 H626 0.9500 C631 C632 1.383(15) C631 C636 1.391(15) C632 C633 1.414(15) C632 H632 0.9500 C633 C634 1.384(16) C633 H633 0.9500 C634 C635 1.369(16) C634 H634 0.9500 C635 C636 1.392(15) C635 H635 0.9500 C636 H636 0.9500 C6F N6F 1.191(17) N6F B6F 1.579(17) B6F C21F 1.632(17) B6F C11F 1.633(17) B6F C31F 1.637(16) C11F C12F 1.388(18) C11F C16F 1.392(17) C12F C13F 1.390(18) C12F H12F 0.9500 C13F C14F 1.373(19) C13F H13F 0.9500 C14F C15F 1.374(19) C14F H14F 0.9500 C15F C16F 1.402(18) C15F H15F 0.9500 C16F H16F 0.9500 C21F C22F 1.399(17) C21F C26F 1.403(18) C22F C23F 1.389(19) C22F H22F 0.9500 C23F C24F 1.389(19) C23F H23F 0.9500 C24F C25F 1.370(18) C24F H24F 0.9500 C25F C26F 1.406(18) C25F H25F 0.9500 C26F H26F 0.9500 C31F C36F 1.384(17) C31F C32F 1.389(17) C32F C33F 1.400(18) C32F H32F 0.9500 C33F C34F 1.367(18) C33F H33F 0.9500 C34F C35F 1.369(18) C34F H34F 0.9500 C35F C36F 1.396(18) C35F H35F 0.9500 C36F H36F 0.9500 N1A C11A 1.512(13) N1A C17A 1.513(14) N1A C15A 1.514(14) N1A C13A 1.515(14) C11A C12A 1.507(18) C11A H11A 0.9900 C11A H11B 0.9900 C12A H12A 0.9800 C12A H12B 0.9800 C12A H12C 0.9800 C13A C14A 1.503(16) C13A H13A 0.9900 C13A H13B 0.9900 C14A H14A 0.9800 C14A H14B 0.9800 C14A H14C 0.9800 C15A C16A 1.505(16) C15A H15A 0.9900 C15A H15B 0.9900 C16A H16A 0.9800 C16A H16B 0.9800 C16A H16C 0.9800 C17A C18A 1.527(16) C17A H17A 0.9900 C17A H17B 0.9900 C18A H18A 0.9800 C18A H18B 0.9800 C18A H18C 0.9800 N2A C27A 1.505(15) N2A C21A 1.519(15) N2A C25A 1.521(15) N2A C23A 1.523(15) C21A C22A 1.507(18) C21A H21A 0.9900 C21A H21B 0.9900 C22A H22A 0.9800 C22A H22B 0.9800 C22A H22C 0.9800 C23A C24A 1.493(17) C23A H23A 0.9900 C23A H23B 0.9900 C24A H24A 0.9800 C24A H24B 0.9800 C24A H24C 0.9800 C25A C26A 1.514(18) C25A H25A 0.9900 C25A H25B 0.9900 C26A H26A 0.9800 C26A H26B 0.9800 C26A H26C 0.9800 C27A C28A 1.506(18) C27A H27A 0.9900 C27A H27B 0.9900 C28A H28A 0.9800 C28A H28B 0.9800 C28A H28C 0.9800 N3A C31A 1.509(13) N3A C33A 1.514(14) N3A C35A 1.522(12) N3A C37A 1.526(14) C31A C32A 1.494(14) C31A H31A 0.9900 C31A H31B 0.9900 C32A H32A 0.9800 C32A H32B 0.9800 C32A H32C 0.9800 C33A C34A 1.502(16) C33A H33A 0.9900 C33A H33B 0.9900 C34A H34A 0.9800 C34A H34B 0.9800 C34A H34C 0.9800 C35A C36A 1.496(15) C35A H35A 0.9900 C35A H35B 0.9900 C36A H36A 0.9800 C36A H36B 0.9800 C36A H36C 0.9800 C37A C38A 1.478(16) C37A H37A 0.9900 C37A H37B 0.9900 C38A H38A 0.9800 C38A H38B 0.9800 C38A H38C 0.9800 N4A C43A 1.501(19) N4A C47A 1.511(19) N4A C45A 1.515(19) N4A C41A 1.517(19) C41A C42A 1.50(2) C41A H41A 0.9900 C41A H41B 0.9900 C42A H42A 0.9800 C42A H42B 0.9800 C42A H42C 0.9800 C43A C44A 1.50(2) C43A H43A 0.9900 C43A H43B 0.9900 C44A H44A 0.9800 C44A H44B 0.9800 C44A H44C 0.9800 C45A C46A 1.51(2) C45A H45A 0.9900 C45A H45B 0.9900 C46A H46A 0.9800 C46A H46B 0.9800 C46A H46C 0.9800 C47A C48A 1.50(2) C47A H47A 0.9900 C47A H47B 0.9900 C48A H48A 0.9800 C48A H48B 0.9800 C48A H48C 0.9800 N1B C13B 1.513(18) N1B C17B 1.514(18) N1B C11B 1.515(18) N1B C15B 1.519(18) C11B C12B 1.50(2) C11B H11C 0.9900 C11B H11D 0.9900 C12B H12D 0.9800 C12B H12G 0.9800 C12B H12H 0.9800 C13B C14B 1.50(2) C13B H13C 0.9900 C13B H13D 0.9900 C14B H14D 0.9800 C14B H14G 0.9800 C14B H14H 0.9800 C15B C16B 1.49(2) C15B H15C 0.9900 C15B H15D 0.9900 C16B H16D 0.9800 C16B H16G 0.9800 C16B H16H 0.9800 C17B C18B 1.50(2) C17B H17C 0.9900 C17B H17D 0.9900 C18B H18D 0.9800 C18B H18E 0.9800 C18B H18F 0.9800 N2B C25B 1.515(17) N2B C21B 1.517(17) N2B C27B 1.520(17) N2B C23B 1.525(17) C21B C22B 1.500(19) C21B H21C 0.9900 C21B H21D 0.9900 C22B H22D 0.9800 C22B H22G 0.9800 C22B H22H 0.9800 C23B C24B 1.495(19) C23B H23C 0.9900 C23B H23D 0.9900 C24B H24D 0.9800 C24B H24G 0.9800 C24B H24H 0.9800 C25B C26B 1.490(19) C25B H25C 0.9900 C25B H25D 0.9900 C26B H26D 0.9800 C26B H26G 0.9800 C26B H26H 0.9800 C27B C28B 1.500(19) C27B H27C 0.9900 C27B H27D 0.9900 C28B H28D 0.9800 C28B H28E 0.9800 C28B H28F 0.9800 N3B C31B 1.516(19) N3B C35B 1.516(19) N3B C33B 1.517(19) N3B C37B 1.522(19) C31B C32B 1.51(2) C31B H31C 0.9900 C31B H31D 0.9900 C32B H32D 0.9800 C32B H32G 0.9800 C32B H32H 0.9800 C33B C34B 1.50(2) C33B H33C 0.9900 C33B H33D 0.9900 C34B H34D 0.9800 C34B H34G 0.9800 C34B H34H 0.9800 C35B C36B 1.50(2) C35B H35C 0.9900 C35B H35D 0.9900 C36B H36D 0.9800 C36B H36G 0.9800 C36B H36H 0.9800 C37B C38B 1.49(2) C37B H37C 0.9900 C37B H37D 0.9900 C38B H38D 0.9800 C38B H38E 0.9800 C38B H38F 0.9800 N4B C43B 1.485(18) N4B C47B 1.499(18) N4B C45B 1.510(18) N4B C41B 1.549(19) C41B C42B 1.49(2) C41B H41C 0.9900 C41B H41D 0.9900 C42B H42D 0.9800 C42B H42E 0.9800 C42B H42F 0.9800 C43B C44B 1.48(2) C43B H43C 0.9900 C43B H43D 0.9900 C44B H44D 0.9800 C44B H44E 0.9800 C44B H44F 0.9800 C45B C46B 1.48(2) C45B H45C 0.9900 C45B H45D 0.9900 C46B H46D 0.9800 C46B H46E 0.9800 C46B H46F 0.9800 C47B C48B 1.49(2) C47B H47C 0.9900 C47B H47D 0.9900 C48B H48D 0.9800 C48B H48E 0.9800 C48B H48F 0.9800 C1S Cl1S 1.667(19) C1S Cl2S 1.690(19) C1S H1S1 0.9900 C1S H1S2 0.9900 C2T Cl3T 1.72(2) C2T Cl4T 1.72(2) C2T H2T1 0.9900 C2T H2T2 0.9900 C2U Cl4U 1.73(2) C2U Cl3U 1.73(2) C2U H2U1 0.9900 C2U H2U2 0.9900 C2S Cl3S 1.73(2) C2S Cl4S 1.74(2) C2S H2S1 0.9900 C2S H2S2 0.9900 C3S Cl5S 1.70(2) C3S Cl6S 1.75(2) C3S H3S1 0.9900 C3S H3S2 0.9900 C3T Cl5T 1.74(2) C3T Cl6T 1.74(2) C3T H3T1 0.9900 C3T H3T2 0.9900 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 N1 B1 C111 C112 152.2(11) C131 B1 C111 C112 33.3(14) C121 B1 C111 C112 -90.8(12) N1 B1 C111 C116 -32.0(11) C131 B1 C111 C116 -150.9(9) C121 B1 C111 C116 85.0(11) C116 C111 C112 C113 4(2) B1 C111 C112 C113 -179.6(12) C111 C112 C113 C114 -4(3) C112 C113 C114 C115 1(3) C113 C114 C115 C116 0(2) C112 C111 C116 C115 -3.0(19) B1 C111 C116 C115 -179.2(12) C114 C115 C116 C111 1(2) N1 B1 C121 C126 3.1(12) C131 B1 C121 C126 118.7(10) C111 B1 C121 C126 -112.5(10) N1 B1 C121 C122 -172.3(10) C131 B1 C121 C122 -56.6(12) C111 B1 C121 C122 72.2(12) C126 C121 C122 C123 -1(2) B1 C121 C122 C123 174.8(13) C121 C122 C123 C124 1(3) C122 C123 C124 C125 0(2) C123 C124 C125 C126 0(2) C122 C121 C126 C125 0.4(15) B1 C121 C126 C125 -175.1(9) C124 C125 C126 C121 0.1(17) N1 B1 C131 C136 21.3(11) C111 B1 C131 C136 139.7(8) C121 B1 C131 C136 -95.4(9) N1 B1 C131 C132 -169.3(10) C111 B1 C131 C132 -50.8(13) C121 B1 C131 C132 74.0(12) C136 C131 C132 C133 -0.3(19) B1 C131 C132 C133 -170.4(13) C131 C132 C133 C134 -1(3) C132 C133 C134 C135 3(2) C133 C134 C135 C136 -3.4(19) C132 C131 C136 C135 -0.5(14) B1 C131 C136 C135 170.1(9) C134 C135 C136 C131 2.4(16) C2 N2 B2 C231 66(4) C2 N2 B2 C211 -178(4) C2 N2 B2 C221 -54(4) N2 B2 C211 C216 -42.8(11) C231 B2 C211 C216 72.9(10) C221 B2 C211 C216 -162.0(8) N2 B2 C211 C212 149.4(10) C231 B2 C211 C212 -94.9(11) C221 B2 C211 C212 30.2(13) C216 C211 C212 C213 0(2) B2 C211 C212 C213 168.5(14) C211 C212 C213 C214 1(3) C212 C213 C214 C215 -2(3) C213 C214 C215 C216 2(3) C214 C215 C216 C211 -1(2) C212 C211 C216 C215 -0.1(17) B2 C211 C216 C215 -168.7(11) N2 B2 C221 C226 -15.7(12) C231 B2 C221 C226 -132.7(8) C211 B2 C221 C226 104.4(10) N2 B2 C221 C222 164.6(8) C231 B2 C221 C222 47.6(11) C211 B2 C221 C222 -75.3(11) C226 C221 C222 C223 -1.8(16) B2 C221 C222 C223 177.9(10) C221 C222 C223 C224 0.8(19) C222 C223 C224 C225 0.7(18) C223 C224 C225 C226 -1.1(17) C222 C221 C226 C225 1.4(14) B2 C221 C226 C225 -178.3(9) C224 C225 C226 C221 0.0(16) N2 B2 C231 C232 151.3(7) C211 B2 C231 C232 34.6(10) C221 B2 C231 C232 -91.8(9) N2 B2 C231 C236 -30.8(10) C211 B2 C231 C236 -147.5(7) C221 B2 C231 C236 86.2(9) C236 C231 C232 C233 1.3(12) B2 C231 C232 C233 179.4(8) C231 C232 C233 C234 -0.1(14) C232 C233 C234 C235 -0.4(14) C233 C234 C235 C236 -0.5(14) C234 C235 C236 C231 1.9(14) C232 C231 C236 C235 -2.2(12) B2 C231 C236 C235 179.7(8) N3 B3 C311 C316 32.2(12) C331 B3 C311 C316 -85.3(10) C321 B3 C311 C316 149.6(9) N3 B3 C311 C312 -148.7(10) C331 B3 C311 C312 93.8(11) C321 B3 C311 C312 -31.3(13) C316 C311 C312 C313 -0.9(18) B3 C311 C312 C313 -180.0(11) C311 C312 C313 C314 0(2) C312 C313 C314 C315 0(2) C313 C314 C315 C316 1(2) C312 C311 C316 C315 2.1(16) B3 C311 C316 C315 -178.7(10) C314 C315 C316 C311 -2.4(19) N3 B3 C321 C326 24.6(12) C331 B3 C321 C326 141.2(9) C311 B3 C321 C326 -91.6(10) N3 B3 C321 C322 -157.7(9) C331 B3 C321 C322 -41.0(11) C311 B3 C321 C322 86.1(11) C326 C321 C322 C323 -2.4(16) B3 C321 C322 C323 179.7(11) C321 C322 C323 C324 2(2) C322 C323 C324 C325 -2(2) C323 C324 C325 C326 3(2) C322 C321 C326 C325 3.2(15) B3 C321 C326 C325 -179.0(10) C324 C325 C326 C321 -3.3(18) N3 B3 C331 C336 24.8(10) C311 B3 C331 C336 141.8(8) C321 B3 C331 C336 -92.7(9) N3 B3 C331 C332 -160.4(7) C311 B3 C331 C332 -43.4(10) C321 B3 C331 C332 82.1(9) C336 C331 C332 C333 0.3(12) B3 C331 C332 C333 -174.9(8) C331 C332 C333 C334 0.2(15) C332 C333 C334 C335 -0.2(16) C333 C334 C335 C336 -0.4(15) C334 C335 C336 C331 1.0(13) C332 C331 C336 C335 -1.0(12) B3 C331 C336 C335 174.1(8) N4 B4 C411 C416 -27.2(10) C431 B4 C411 C416 -146.3(7) C421 B4 C411 C416 89.5(9) N4 B4 C411 C412 155.9(7) C431 B4 C411 C412 36.8(10) C421 B4 C411 C412 -87.4(9) C416 C411 C412 C413 -0.4(12) B4 C411 C412 C413 176.7(8) C411 C412 C413 C414 -0.8(13) C412 C413 C414 C415 2.1(13) C413 C414 C415 C416 -2.2(14) C414 C415 C416 C411 1.0(14) C412 C411 C416 C415 0.3(12) B4 C411 C416 C415 -176.9(8) N4 B4 C421 C426 -28.7(11) C431 B4 C421 C426 89.0(10) C411 B4 C421 C426 -145.7(8) N4 B4 C421 C422 153.6(8) C431 B4 C421 C422 -88.7(10) C411 B4 C421 C422 36.6(11) C426 C421 C422 C423 1.7(15) B4 C421 C422 C423 179.5(9) C421 C422 C423 C424 0.4(18) C422 C423 C424 C425 -1.7(19) C423 C424 C425 C426 0.8(19) C422 C421 C426 C425 -2.7(15) B4 C421 C426 C425 179.5(10) C424 C425 C426 C421 1.5(18) N4 B4 C431 C432 169.6(7) C411 B4 C431 C432 -71.8(9) C421 B4 C431 C432 52.8(10) N4 B4 C431 C436 -12.8(11) C411 B4 C431 C436 105.8(9) C421 B4 C431 C436 -129.7(8) C436 C431 C432 C433 -1.8(13) B4 C431 C432 C433 175.9(9) C431 C432 C433 C434 1.9(16) C432 C433 C434 C435 -0.1(17) C433 C434 C435 C436 -1.6(18) C434 C435 C436 C431 1.7(16) C432 C431 C436 C435 0.0(13) B4 C431 C436 C435 -177.6(9) C5 N5 B5 C511 93(18) C5 N5 B5 C531 -32(18) C5 N5 B5 C521 -149(18) N5 B5 C511 C516 26(3) C531 B5 C511 C516 147(3) C521 B5 C511 C516 -93(3) N5 B5 C511 C512 -156(3) C531 B5 C511 C512 -35(3) C521 B5 C511 C512 85(3) C516 C511 C512 C513 2(4) B5 C511 C512 C513 -176(2) C511 C512 C513 C514 2(4) C512 C513 C514 C515 -4(4) C513 C514 C515 C516 2(5) C512 C511 C516 C515 -5(5) B5 C511 C516 C515 173(3) C514 C515 C516 C511 3(6) N5 B5 C521 C526 30(3) C511 B5 C521 C526 148(2) C531 B5 C521 C526 -88(3) N5 B5 C521 C522 -156(3) C511 B5 C521 C522 -39(3) C531 B5 C521 C522 86(3) C526 C521 C522 C523 -3(4) B5 C521 C522 C523 -177(2) C521 C522 C523 C524 0(4) C522 C523 C524 C525 4(4) C523 C524 C525 C526 -4(4) C522 C521 C526 C525 3(4) B5 C521 C526 C525 177(3) C524 C525 C526 C521 0(5) N5 B5 C531 C536 19(3) C511 B5 C531 C536 -101(3) C521 B5 C531 C536 139(2) N5 B5 C531 C532 -161(2) C511 B5 C531 C532 79(3) C521 B5 C531 C532 -42(3) C536 C531 C532 C533 -2(4) B5 C531 C532 C533 178(2) C531 C532 C533 C534 1(4) C532 C533 C534 C535 0(4) C533 C534 C535 C536 0(4) C532 C531 C536 C535 2(4) B5 C531 C536 C535 -178(3) C534 C535 C536 C531 -1(5) C6F Fe1 C5E N5E 56(30) N5E B5E C11E C16E 30(3) C21E B5E C11E C16E -86(3) C31E B5E C11E C16E 147(3) N5E B5E C11E C12E -156(3) C21E B5E C11E C12E 87(3) C31E B5E C11E C12E -40(3) C16E C11E C12E C13E -3(4) B5E C11E C12E C13E -176(2) C11E C12E C13E C14E 3(4) C12E C13E C14E C15E -4(4) C13E C14E C15E C16E 3(5) C12E C11E C16E C15E 2(5) B5E C11E C16E C15E 176(3) C14E C15E C16E C11E -3(5) N5E B5E C21E C22E -143(3) C11E B5E C21E C22E -26(3) C31E B5E C21E C22E 103(3) N5E B5E C21E C26E 38(3) C11E B5E C21E C26E 155(2) C31E B5E C21E C26E -75(3) C26E C21E C22E C23E 4(4) B5E C21E C22E C23E -175(2) C21E C22E C23E C24E -7(4) C22E C23E C24E C25E 9(4) C23E C24E C25E C26E -6(4) C22E C21E C26E C25E -1(4) B5E C21E C26E C25E 178(3) C24E C25E C26E C21E 3(4) N5E B5E C31E C36E 23(3) C11E B5E C31E C36E -96(3) C21E B5E C31E C36E 137(3) N5E B5E C31E C32E -161(3) C11E B5E C31E C32E 80(3) C21E B5E C31E C32E -47(3) C36E C31E C32E C33E 0(5) B5E C31E C32E C33E -176(3) C31E C32E C33E C34E -3(5) C32E C33E C34E C35E 2(5) C33E C34E C35E C36E 2(5) C32E C31E C36E C35E 4(5) B5E C31E C36E C35E -180(3) C34E C35E C36E C31E -5(5) N6 B6 C611 C616 -164.8(19) C621 B6 C611 C616 77(2) C631 B6 C611 C616 -49(2) N6 B6 C611 C612 11(2) C621 B6 C611 C612 -106.8(17) C631 B6 C611 C612 127.2(16) C616 C611 C612 C613 -1(3) B6 C611 C612 C613 -177.4(16) C611 C612 C613 C614 1(3) C612 C613 C614 C615 0(3) C613 C614 C615 C616 1(4) C612 C611 C616 C615 1(3) B6 C611 C616 C615 178(2) C614 C615 C616 C611 -1(4) N6 B6 C621 C622 -161.8(19) C631 B6 C621 C622 82(2) C611 B6 C621 C622 -43(2) N6 B6 C621 C626 19(2) C631 B6 C621 C626 -97(2) C611 B6 C621 C626 137.9(18) C626 C621 C622 C623 5(3) B6 C621 C622 C623 -174(2) C621 C622 C623 C624 -5(4) C622 C623 C624 C625 3(4) C623 C624 C625 C626 -1(4) C624 C625 C626 C621 1(4) C622 C621 C626 C625 -3(3) B6 C621 C626 C625 176(2) N6 B6 C631 C632 -158.0(17) C621 B6 C631 C632 -43(2) C611 B6 C631 C632 87.1(19) N6 B6 C631 C636 25(2) C621 B6 C631 C636 141(2) C611 B6 C631 C636 -90(2) C636 C631 C632 C633 -1(3) B6 C631 C632 C633 -177.5(18) C631 C632 C633 C634 2(3) C632 C633 C634 C635 -3(3) C633 C634 C635 C636 2(4) C632 C631 C636 C635 -1(3) B6 C631 C636 C635 176(2) C634 C635 C636 C631 0(4) N6F B6F C11F C12F -2(4) C21F B6F C11F C12F -118(3) C31F B6F C11F C12F 116(3) N6F B6F C11F C16F -173(3) C21F B6F C11F C16F 71(3) C31F B6F C11F C16F -55(3) C16F C11F C12F C13F -8(5) B6F C11F C12F C13F -180(3) C11F C12F C13F C14F 2(6) C12F C13F C14F C15F 8(7) C13F C14F C15F C16F -10(7) C12F C11F C16F C15F 5(5) B6F C11F C16F C15F 177(3) C14F C15F C16F C11F 3(6) N6F B6F C21F C22F -167(3) C11F B6F C21F C22F -50(3) C31F B6F C21F C22F 74(3) N6F B6F C21F C26F 25(3) C11F B6F C21F C26F 141(2) C31F B6F C21F C26F -95(3) C26F C21F C22F C23F -5(5) B6F C21F C22F C23F -174(3) C21F C22F C23F C24F 4(6) C22F C23F C24F C25F -3(6) C23F C24F C25F C26F 3(5) C22F C21F C26F C25F 6(4) B6F C21F C26F C25F 175(3) C24F C25F C26F C21F -5(5) N6F B6F C31F C36F 25(4) C21F B6F C31F C36F 143(3) C11F B6F C31F C36F -91(3) N6F B6F C31F C32F -161(3) C21F B6F C31F C32F -43(3) C11F B6F C31F C32F 83(3) C36F C31F C32F C33F 4(5) B6F C31F C32F C33F -170(3) C31F C32F C33F C34F -8(5) C32F C33F C34F C35F 4(6) C33F C34F C35F C36F 4(6) C32F C31F C36F C35F 4(5) B6F C31F C36F C35F 178(3) C34F C35F C36F C31F -8(6) C17A N1A C11A C12A -178(3) C15A N1A C11A C12A -58(4) C13A N1A C11A C12A 62(4) C11A N1A C13A C14A 55(2) C17A N1A C13A C14A -65(2) C15A N1A C13A C14A 173.8(18) C11A N1A C15A C16A -171.3(16) C17A N1A C15A C16A -52.8(18) C13A N1A C15A C16A 68.1(19) C11A N1A C17A C18A 64.3(19) C15A N1A C17A C18A -54.0(18) C13A N1A C17A C18A -174.8(15) C27A N2A C21A C22A 58(2) C25A N2A C21A C22A -179(2) C23A N2A C21A C22A -59(2) C27A N2A C23A C24A 179.9(18) C21A N2A C23A C24A -61(2) C25A N2A C23A C24A 57(2) C27A N2A C25A C26A -67(3) C21A N2A C25A C26A 172(2) C23A N2A C25A C26A 52(3) C21A N2A C27A C28A 53(2) C25A N2A C27A C28A -67(2) C23A N2A C27A C28A 171.8(19) C33A N3A C31A C32A -58.2(17) C35A N3A C31A C32A -179.6(14) C37A N3A C31A C32A 62.2(17) C31A N3A C33A C34A -55.1(15) C35A N3A C33A C34A 62.2(15) C37A N3A C33A C34A -178.0(12) C31A N3A C35A C36A -179.7(15) C33A N3A C35A C36A 59.2(18) C37A N3A C35A C36A -59.8(18) C31A N3A C37A C38A 51.4(17) C33A N3A C37A C38A 174.1(14) C35A N3A C37A C38A -64.2(17) C43A N4A C41A C42A 45(5) C47A N4A C41A C42A -77(4) C45A N4A C41A C42A 164(4) C47A N4A C43A C44A -168(5) C45A N4A C43A C44A -50(5) C41A N4A C43A C44A 68(6) C43A N4A C45A C46A -175(5) C47A N4A C45A C46A -58(5) C41A N4A C45A C46A 61(5) C43A N4A C47A C48A 49(5) C45A N4A C47A C48A -68(4) C41A N4A C47A C48A 176(4) C13B N1B C11B C12B 48(8) C17B N1B C11B C12B 170(8) C15B N1B C11B C12B -69(8) C17B N1B C13B C14B -67(4) C11B N1B C13B C14B 55(4) C15B N1B C13B C14B 172(4) C13B N1B C15B C16B 66(4) C17B N1B C15B C16B -54(4) C11B N1B C15B C16B -174(3) C13B N1B C17B C18B 172(3) C11B N1B C17B C18B 49(4) C15B N1B C17B C18B -69(4) C25B N2B C21B C22B -178(3) C27B N2B C21B C22B 59(3) C23B N2B C21B C22B -57(3) C25B N2B C23B C24B 60(3) C21B N2B C23B C24B -57(3) C27B N2B C23B C24B -179(2) C21B N2B C25B C26B 178(3) C27B N2B C25B C26B -58(4) C23B N2B C25B C26B 58(4) C25B N2B C27B C28B -71(3) C21B N2B C27B C28B 48(3) C23B N2B C27B C28B 169(3) C35B N3B C31B C32B -176(6) C33B N3B C31B C32B -54(7) C37B N3B C31B C32B 63(6) C31B N3B C33B C34B -51(6) C35B N3B C33B C34B 68(6) C37B N3B C33B C34B -171(5) C31B N3B C35B C36B -174(5) C33B N3B C35B C36B 65(6) C37B N3B C35B C36B -53(6) C31B N3B C37B C38B 132(6) C35B N3B C37B C38B 13(6) C33B N3B C37B C38B -108(6) C43B N4B C41B C42B 71(4) C47B N4B C41B C42B -50(4) C45B N4B C41B C42B -168(4) C47B N4B C43B C44B 42(5) C45B N4B C43B C44B 173(4) C41B N4B C43B C44B -77(5) C43B N4B C45B C46B 24(5) C47B N4B C45B C46B 154(4) C41B N4B C45B C46B -93(4) C43B N4B C47B C48B -175(4) C45B N4B C47B C48B 53(5) C41B N4B C47B C48B -55(4)