#------------------------------------------------------------------------------ #$Date: 2020-04-21 02:04:24 +0300 (Tue, 21 Apr 2020) $ #$Revision: 250960 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557834.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_1557834 loop_ _publ_author_name 'Cook, Andrew W.' 'Bocarsly, Joshua D.' 'Lewis, Richard A.' 'Touchton, Alexander J.' 'Morochnik, Simona' 'Hayton, Trevor W.' _publ_section_title ; An Iron Ketimide Single-molecule Magnet [Fe4(N=CPh2)6] with Suppressed Through-barrier Relaxation ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D0SC01578D _journal_year 2020 _chemical_formula_sum 'C208.5 H180 Fe8 N12' _chemical_formula_weight 3300.43 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-10-01 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; _cell_angle_alpha 105.998(4) _cell_angle_beta 90.079(3) _cell_angle_gamma 119.907(3) _cell_formula_units_Z 2 _cell_length_a 19.2992(9) _cell_length_b 19.3512(13) _cell_length_c 27.2060(12) _cell_measurement_reflns_used 9095 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.20 _cell_measurement_theta_min 2.25 _cell_volume 8348.1(9) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEXII' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0685 _diffrn_reflns_av_unetI/netI 0.1292 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 52983 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 24.108 _diffrn_reflns_theta_max 24.108 _diffrn_reflns_theta_min 1.234 _exptl_absorpt_coefficient_mu 0.735 _exptl_absorpt_correction_T_max 0.7451 _exptl_absorpt_correction_T_min 0.6125 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.313 _exptl_crystal_description plate _exptl_crystal_F_000 3446 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.524 _refine_diff_density_min -0.980 _refine_diff_density_rms 0.198 _refine_ls_extinction_coef 0.0053(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 0.770 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1716 _refine_ls_number_reflns 26427 _refine_ls_number_restraints 16 _refine_ls_restrained_S_all 0.770 _refine_ls_R_factor_all 0.2039 _refine_ls_R_factor_gt 0.1596 _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^)+(0.0100P)^2^+970.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3659 _refine_ls_wR_factor_ref 0.3992 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17842 _reflns_number_total 26427 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc01578d2.cif _cod_data_source_block Complex_1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 8348.0(8) _cod_original_formula_sum 'C208.50 H180 Fe8 N12' _cod_database_code 1557834 _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_res_file ; RL_8_92m.res created by SHELXL-2014/7 TITL final2_a.res in P-1 CELL 0.71073 19.2992 19.3512 27.2060 105.998 90.079 119.907 ZERR 2.000 0.0009 0.0013 0.0012 0.004 0.003 0.003 LATT 1 SFAC C H N Fe UNIT 417 360 24 16 L.S. 20 SHEL 100 0.87 ACTA BOND $H FMAP 2 PLAN 40 eadp N6 N5 eadp C31 C37 eadp C135 C141 eadp C133 C137 eadp C102 C96 eadp C130 C126 eadp C107 C111 eadp C151 C145 eadp C94 C98 eadp C40 C14 eadp C3 C7 eadp C79 C118 eadp C101 C103 eadp C125 C119 eadp C112 C106 eqiv $1 -x, -y+1, -z sadi 0.01 C304 C301 C304 C303 C192 C194 sadi 0.01 C304 C302 C192 C193 sadi 0.01 C301 C302 C302 C303 C195 C196 C301 C303_$1 sadi 0.01 C301 C303 C195 C197 C302 C303_$1 C302 C301_$1 TEMP 23.000 WGHT 0.010000 970.000000 EXTI 0.005334 FVAR 0.07197 C1 1 0.051497 0.025386 0.709287 11.00000 0.02297 0.01156 = 0.03664 0.01032 0.00531 0.00842 C2 1 0.048958 -0.010012 0.652417 11.00000 0.02006 0.01243 = 0.02642 0.00479 0.00728 0.00713 C3 1 0.116337 -0.015197 0.634821 11.00000 0.01383 0.02121 = 0.04262 0.00919 0.00140 0.00861 AFIX 43 H3 2 0.160395 0.001331 0.658858 11.00000 -1.20000 AFIX 0 C4 1 0.116930 -0.044413 0.582618 11.00000 0.02449 0.02755 = 0.03693 0.00269 0.01694 0.01219 AFIX 43 H4 2 0.160689 -0.048660 0.571683 11.00000 -1.20000 AFIX 0 C5 1 0.052098 -0.067566 0.546248 11.00000 0.02338 0.02369 = 0.03626 -0.00489 0.00615 0.00495 AFIX 43 H5 2 0.052419 -0.086931 0.510987 11.00000 -1.20000 AFIX 0 C6 1 -0.012347 -0.061487 0.563029 11.00000 0.00587 0.02012 = 0.03047 -0.00030 -0.00165 -0.00514 AFIX 43 H6 2 -0.056436 -0.078508 0.538845 11.00000 -1.20000 AFIX 0 C7 1 -0.012889 -0.029706 0.616597 11.00000 0.01383 0.02121 = 0.04262 0.00919 0.00140 0.00861 AFIX 43 H7 2 -0.055224 -0.022357 0.627202 11.00000 -1.20000 AFIX 0 C8 1 -0.027420 -0.014547 0.728645 11.00000 0.01485 0.02806 = 0.02699 0.00989 -0.00583 0.00604 C9 1 -0.084219 -0.097009 0.710654 11.00000 0.02204 0.03191 = 0.04301 0.02835 0.00569 0.00938 AFIX 43 H9 2 -0.073832 -0.132123 0.684962 11.00000 -1.20000 AFIX 0 C10 1 -0.156877 -0.131930 0.728385 11.00000 0.03563 0.04353 = 0.03925 0.01999 -0.00422 -0.00474 AFIX 43 H10 2 -0.194790 -0.189178 0.714686 11.00000 -1.20000 AFIX 0 C11 1 -0.171863 -0.082458 0.765373 11.00000 0.01813 0.06133 = 0.03250 0.03541 0.00856 -0.00044 AFIX 43 H11 2 -0.220696 -0.105963 0.777694 11.00000 -1.20000 AFIX 0 C12 1 -0.117826 0.001872 0.785902 11.00000 0.02606 0.05267 = 0.02630 0.02449 0.00643 0.02117 AFIX 43 H12 2 -0.129658 0.035562 0.811645 11.00000 -1.20000 AFIX 0 C13 1 -0.043939 0.036763 0.767348 11.00000 0.01640 0.02999 = 0.03312 0.01045 -0.00451 0.00451 AFIX 43 H13 2 -0.006129 0.094059 0.780910 11.00000 -1.20000 AFIX 0 C14 1 0.131386 0.276597 0.877271 11.00000 0.01434 0.02911 = 0.03219 0.01629 0.00836 0.01040 C15 1 0.059351 0.219709 0.897694 11.00000 0.00709 0.03361 = 0.03046 0.00761 0.00686 -0.00287 C16 1 0.054867 0.150010 0.906925 11.00000 0.02713 0.02212 = 0.03543 0.01979 0.01081 0.01224 AFIX 43 H16 2 0.098521 0.142157 0.902572 11.00000 -1.20000 AFIX 0 C17 1 -0.013437 0.091401 0.922566 11.00000 0.04792 0.06078 = 0.03093 0.03020 0.02108 0.03863 AFIX 43 H17 2 -0.015868 0.044643 0.927564 11.00000 -1.20000 AFIX 0 C18 1 -0.076933 0.105399 0.930300 11.00000 0.02343 0.05138 = 0.03442 0.02722 0.00760 0.01227 AFIX 43 H18 2 -0.121562 0.069168 0.942305 11.00000 -1.20000 AFIX 0 C19 1 -0.074465 0.172638 0.920332 11.00000 0.01779 0.07215 = 0.03266 0.02676 0.01672 0.01333 AFIX 43 H19 2 -0.118911 0.179266 0.923950 11.00000 -1.20000 AFIX 0 C20 1 -0.005992 0.231643 0.904759 11.00000 0.01982 0.04469 = 0.03633 0.01311 0.00472 0.01277 AFIX 43 H20 2 -0.004460 0.277724 0.899296 11.00000 -1.20000 AFIX 0 C21 1 0.156861 0.368004 0.891306 11.00000 0.00859 0.03287 = 0.04585 0.01072 -0.00069 0.00562 C22 1 0.147954 0.408832 0.938708 11.00000 0.01140 0.05304 = 0.05030 0.01853 0.01247 0.00890 AFIX 43 H22 2 0.125815 0.380562 0.962528 11.00000 -1.20000 AFIX 0 C23 1 0.172808 0.493515 0.950325 11.00000 0.04635 0.04295 = 0.06738 0.02417 0.02096 0.02282 AFIX 43 H23 2 0.166277 0.521276 0.982132 11.00000 -1.20000 AFIX 0 C24 1 0.205819 0.536027 0.916989 11.00000 0.03508 0.02032 = 0.06883 -0.00504 -0.00486 0.00160 AFIX 43 H24 2 0.221872 0.592446 0.925458 11.00000 -1.20000 AFIX 0 C25 1 0.215944 0.493213 0.868202 11.00000 0.03629 0.04344 = 0.07911 0.03733 0.02487 0.02059 AFIX 43 H25 2 0.238893 0.521765 0.844627 11.00000 -1.20000 AFIX 0 C26 1 0.191781 0.410048 0.856234 11.00000 0.00929 0.03783 = 0.06990 0.02808 0.00149 0.00833 AFIX 43 H26 2 0.198829 0.382062 0.824716 11.00000 -1.20000 AFIX 0 C27 1 0.270844 0.321277 0.715982 11.00000 0.02298 0.00383 = 0.02746 -0.00072 0.00473 0.00111 C28 1 0.308679 0.415201 0.738583 11.00000 0.00954 0.01543 = 0.02804 0.00859 0.00441 0.00271 C29 1 0.378985 0.462763 0.775483 11.00000 0.01280 0.01974 = 0.03346 0.01909 0.00679 0.00000 AFIX 43 H29 2 0.402231 0.436401 0.786561 11.00000 -1.20000 AFIX 0 C30 1 0.413909 0.547811 0.795449 11.00000 0.03126 0.02115 = 0.02517 -0.00238 -0.00726 0.00654 AFIX 43 H30 2 0.461210 0.579253 0.819807 11.00000 -1.20000 AFIX 0 C31 1 0.379530 0.587490 0.779750 11.00000 0.03324 0.01345 = 0.02755 -0.00117 -0.00200 0.00290 AFIX 43 H31 2 0.404283 0.645666 0.792927 11.00000 -1.20000 AFIX 0 C32 1 0.310163 0.542037 0.745364 11.00000 0.04708 0.03140 = 0.06186 0.02051 0.01323 0.03093 AFIX 43 H32 2 0.285807 0.568768 0.736152 11.00000 -1.20000 AFIX 0 C33 1 0.274885 0.456365 0.723682 11.00000 0.01494 0.01424 = 0.03115 0.00183 0.00007 0.00454 AFIX 43 H33 2 0.228134 0.425957 0.698908 11.00000 -1.20000 AFIX 0 C34 1 0.238559 0.282087 0.657980 11.00000 0.02293 0.03077 = 0.02088 0.01604 0.00333 0.01671 C35 1 0.278487 0.326331 0.625166 11.00000 0.01705 0.01521 = 0.02808 0.00335 -0.00125 0.00486 AFIX 43 H35 2 0.325157 0.379328 0.637809 11.00000 -1.20000 AFIX 0 C36 1 0.246413 0.288779 0.571519 11.00000 0.05136 0.03022 = 0.02263 0.01214 0.01407 0.02233 AFIX 43 H36 2 0.272175 0.317609 0.548561 11.00000 -1.20000 AFIX 0 C37 1 0.178263 0.210916 0.553132 11.00000 0.03324 0.01345 = 0.02755 -0.00117 -0.00200 0.00290 AFIX 43 H37 2 0.156732 0.187637 0.517982 11.00000 -1.20000 AFIX 0 C38 1 0.141745 0.167258 0.586323 11.00000 0.01193 0.03234 = 0.05024 0.01930 0.00204 0.00708 AFIX 43 H38 2 0.096768 0.113095 0.573261 11.00000 -1.20000 AFIX 0 C39 1 0.170095 0.201718 0.638748 11.00000 0.02535 0.01724 = 0.03256 0.01325 0.00670 0.01241 AFIX 43 H39 2 0.143887 0.171742 0.661102 11.00000 -1.20000 AFIX 0 C40 1 0.194408 0.040114 0.874094 11.00000 0.01434 0.02911 = 0.03219 0.01629 0.00836 0.01040 C41 1 0.262243 0.036963 0.895407 11.00000 0.01711 0.04568 = 0.02542 0.01363 0.00700 0.01757 C42 1 0.338690 0.108285 0.910752 11.00000 0.01762 0.01998 = 0.02706 0.00383 0.00286 0.00530 AFIX 43 H42 2 0.345745 0.158574 0.908792 11.00000 -1.20000 AFIX 0 C43 1 0.405403 0.107441 0.929017 11.00000 0.01655 0.05071 = 0.03050 0.00935 0.00339 0.01760 AFIX 43 H43 2 0.455925 0.156778 0.939864 11.00000 -1.20000 AFIX 0 C44 1 0.396294 0.034040 0.930914 11.00000 0.04165 0.04554 = 0.02843 0.00881 0.00749 0.03010 AFIX 43 H44 2 0.441138 0.032722 0.941925 11.00000 -1.20000 AFIX 0 C45 1 0.319946 -0.039501 0.916418 11.00000 0.02774 0.03678 = 0.03248 -0.00422 0.00463 0.02699 AFIX 43 H45 2 0.313168 -0.089663 0.918422 11.00000 -1.20000 AFIX 0 C46 1 0.254938 -0.036230 0.899106 11.00000 0.03293 0.02797 = 0.02273 0.01003 0.01138 0.01799 AFIX 43 H46 2 0.204056 -0.085164 0.889508 11.00000 -1.20000 AFIX 0 C47 1 0.109795 -0.017116 0.881891 11.00000 0.02066 0.03607 = 0.03750 0.02799 0.01549 0.01560 C48 1 0.094742 -0.040127 0.928110 11.00000 0.02286 0.05577 = 0.01614 0.00743 0.00375 0.01954 AFIX 43 H48 2 0.137846 -0.020052 0.954017 11.00000 -1.20000 AFIX 0 C49 1 0.018202 -0.090863 0.934222 11.00000 0.03217 0.07174 = 0.05269 0.04180 0.03254 0.03365 AFIX 43 H49 2 0.008933 -0.101376 0.965659 11.00000 -1.20000 AFIX 0 C50 1 -0.046229 -0.127300 0.895293 11.00000 0.03427 0.09132 = 0.04265 0.04190 0.01850 0.03881 AFIX 43 H50 2 -0.098139 -0.164526 0.899680 11.00000 -1.20000 AFIX 0 C51 1 -0.033895 -0.108746 0.850145 11.00000 0.02357 0.04985 = 0.03978 0.03064 0.00598 0.00386 AFIX 43 H51 2 -0.077456 -0.132592 0.823729 11.00000 -1.20000 AFIX 0 C52 1 0.045415 -0.053077 0.843604 11.00000 0.02806 0.07397 = 0.03813 0.03929 0.01431 0.03380 AFIX 43 H52 2 0.053691 -0.040852 0.812615 11.00000 -1.20000 AFIX 0 C53 1 0.427536 0.341709 0.878962 11.00000 0.01652 0.02826 = 0.02956 0.01107 0.01547 0.01010 C54 1 0.448868 0.431681 0.897957 11.00000 0.01126 0.02526 = 0.01949 0.00149 -0.00051 0.00202 C55 1 0.387023 0.448341 0.910883 11.00000 0.02943 0.01481 = 0.02439 -0.00051 0.00122 0.00911 AFIX 43 H55 2 0.334965 0.404306 0.909449 11.00000 -1.20000 AFIX 0 C56 1 0.403293 0.529739 0.925675 11.00000 0.02415 0.04329 = 0.03587 0.02190 0.01414 0.02173 AFIX 43 H56 2 0.361612 0.539925 0.933290 11.00000 -1.20000 AFIX 0 C57 1 0.480210 0.596158 0.929355 11.00000 0.05001 0.01133 = 0.03487 0.00600 0.01156 0.01220 AFIX 43 H57 2 0.491329 0.651157 0.939849 11.00000 -1.20000 AFIX 0 C58 1 0.539537 0.578993 0.917185 11.00000 0.02191 0.04604 = 0.03965 0.02124 0.00306 0.00854 AFIX 43 H58 2 0.591683 0.623770 0.919802 11.00000 -1.20000 AFIX 0 C59 1 0.526693 0.500060 0.901438 11.00000 0.02115 0.03564 = 0.04754 0.01653 0.00630 0.01507 AFIX 43 H59 2 0.569062 0.491403 0.893043 11.00000 -1.20000 AFIX 0 C60 1 0.492230 0.323422 0.889841 11.00000 0.01113 0.02698 = 0.02511 0.01247 0.00574 0.00851 C61 1 0.542352 0.363875 0.937081 11.00000 0.01494 0.02893 = 0.03727 -0.00108 0.00059 0.01321 AFIX 43 H61 2 0.537793 0.404436 0.962227 11.00000 -1.20000 AFIX 0 C62 1 0.600342 0.344100 0.947428 11.00000 0.03097 0.04021 = 0.03588 0.00961 0.00221 0.01639 AFIX 43 H62 2 0.634689 0.372224 0.979271 11.00000 -1.20000 AFIX 0 C63 1 0.606724 0.283673 0.910966 11.00000 0.02953 0.05394 = 0.04962 0.01388 0.00665 0.03106 AFIX 43 H63 2 0.645430 0.271072 0.918270 11.00000 -1.20000 AFIX 0 C64 1 0.555823 0.240734 0.862945 11.00000 0.03603 0.02607 = 0.04585 0.01318 0.01441 0.02142 AFIX 43 H64 2 0.559827 0.199546 0.838013 11.00000 -1.20000 AFIX 0 C65 1 0.498442 0.261807 0.853569 11.00000 0.01811 0.00956 = 0.03233 0.00731 0.00615 0.00820 AFIX 43 H65 2 0.463505 0.233408 0.821951 11.00000 -1.20000 AFIX 0 C66 1 0.345699 0.097919 0.715758 11.00000 0.01640 0.01101 = 0.02576 0.00282 0.01589 0.00522 C67 1 0.394383 0.067754 0.736880 11.00000 0.02037 0.01876 = 0.02597 0.00372 0.00578 0.01011 C68 1 0.467191 0.081026 0.720499 11.00000 0.00771 0.03706 = 0.03971 0.00950 0.01161 0.00956 AFIX 43 H68 2 0.484395 0.105796 0.694593 11.00000 -1.20000 AFIX 0 C69 1 0.513891 0.058281 0.741833 11.00000 0.02892 0.03599 = 0.02911 -0.00138 0.00341 0.01792 AFIX 43 H69 2 0.563357 0.070616 0.731134 11.00000 -1.20000 AFIX 0 C70 1 0.490788 0.018881 0.777578 11.00000 0.04145 0.02572 = 0.02443 0.00094 -0.00634 0.02108 AFIX 43 H70 2 0.521680 0.001292 0.790594 11.00000 -1.20000 AFIX 0 C71 1 0.417730 0.005492 0.794380 11.00000 0.02923 0.01696 = 0.02188 0.00614 0.01139 0.00935 AFIX 43 H71 2 0.400384 -0.021200 0.819415 11.00000 -1.20000 AFIX 0 C72 1 0.372175 0.029486 0.775907 11.00000 0.03405 0.01759 = 0.02276 -0.00025 0.01131 0.01219 AFIX 43 H72 2 0.325022 0.020801 0.789011 11.00000 -1.20000 AFIX 0 C73 1 0.342513 0.094385 0.661433 11.00000 0.01742 0.02499 = 0.03742 0.01948 0.01290 0.01690 C74 1 0.341027 0.156356 0.646737 11.00000 0.03938 0.03027 = 0.04482 0.02288 0.01714 0.02282 AFIX 43 H74 2 0.344222 0.201865 0.672044 11.00000 -1.20000 AFIX 0 C75 1 0.334923 0.152623 0.595475 11.00000 0.03507 0.05242 = 0.04002 0.02837 0.01364 0.03212 AFIX 43 H75 2 0.335209 0.196185 0.587057 11.00000 -1.20000 AFIX 0 C76 1 0.328511 0.086833 0.557064 11.00000 0.04379 0.06161 = 0.02818 0.02206 0.02103 0.03604 AFIX 43 H76 2 0.322399 0.083743 0.522471 11.00000 -1.20000 AFIX 0 C77 1 0.331312 0.024446 0.570749 11.00000 0.04213 0.07610 = 0.02618 0.01727 0.02055 0.04787 AFIX 43 H77 2 0.329222 -0.019795 0.544815 11.00000 -1.20000 AFIX 0 C78 1 0.337143 0.025562 0.621923 11.00000 0.01112 0.01203 = 0.03280 0.00960 0.00526 0.00539 AFIX 43 H78 2 0.337517 -0.017875 0.630088 11.00000 -1.20000 AFIX 0 C79 1 0.395328 0.797707 0.788331 11.00000 0.02028 0.00580 = 0.01878 0.00162 -0.00487 0.00087 C80 1 0.408049 0.817311 0.847183 11.00000 0.01714 0.01196 = 0.03953 0.01811 0.01545 0.01002 C81 1 0.476078 0.890311 0.878125 11.00000 0.01637 0.02679 = 0.03328 0.00988 0.01623 0.00956 AFIX 43 H81 2 0.513418 0.927938 0.862899 11.00000 -1.20000 AFIX 0 C82 1 0.489194 0.907919 0.930719 11.00000 0.02133 0.03887 = 0.02746 0.00091 0.00450 0.01905 AFIX 43 H82 2 0.534762 0.957969 0.950623 11.00000 -1.20000 AFIX 0 C83 1 0.436751 0.853528 0.954778 11.00000 0.02354 0.04287 = 0.02523 0.01478 0.01063 0.01597 AFIX 43 H83 2 0.445920 0.865592 0.990526 11.00000 -1.20000 AFIX 0 C84 1 0.368200 0.778391 0.923032 11.00000 0.05241 0.03720 = 0.03793 0.01950 0.01734 0.02582 AFIX 43 H84 2 0.332758 0.739943 0.938514 11.00000 -1.20000 AFIX 0 C85 1 0.351748 0.759802 0.870826 11.00000 0.03075 0.03016 = 0.02510 -0.00712 0.00697 0.01206 AFIX 43 H85 2 0.304994 0.710857 0.851142 11.00000 -1.20000 AFIX 0 C86 1 0.309098 0.754544 0.762392 11.00000 0.01239 0.01234 = 0.03307 0.01278 0.00473 0.00339 C87 1 0.251594 0.770285 0.785452 11.00000 0.02575 0.02407 = 0.01831 0.00272 0.00728 0.01556 AFIX 43 H87 2 0.266963 0.809225 0.818440 11.00000 -1.20000 AFIX 0 C88 1 0.173352 0.730086 0.760917 11.00000 0.03929 0.05322 = 0.05099 0.03599 0.02836 0.02878 AFIX 43 H88 2 0.137474 0.744424 0.776563 11.00000 -1.20000 AFIX 0 C89 1 0.147013 0.668495 0.713215 11.00000 0.00980 0.02522 = 0.04655 0.01570 0.00382 -0.00468 AFIX 43 H89 2 0.093006 0.638829 0.697544 11.00000 -1.20000 AFIX 0 C90 1 0.202403 0.651845 0.689268 11.00000 0.02116 0.02071 = 0.05205 0.01887 0.00682 0.00157 AFIX 43 H90 2 0.186006 0.612663 0.656292 11.00000 -1.20000 AFIX 0 C91 1 0.284206 0.693493 0.714062 11.00000 0.01399 0.01859 = 0.01701 0.00422 0.00523 0.00340 AFIX 43 H91 2 0.320466 0.680052 0.698158 11.00000 -1.20000 AFIX 0 C92 1 0.698074 1.039762 0.794414 11.00000 0.00723 0.02858 = 0.03208 0.01376 0.00699 0.01314 C93 1 0.700926 1.065134 0.852442 11.00000 0.01269 0.03184 = 0.02100 0.00779 0.01128 0.01220 C94 1 0.705315 1.017272 0.880484 11.00000 0.02942 0.02460 = 0.04372 0.02150 0.01427 0.01774 AFIX 43 H94 2 0.706205 0.968899 0.863753 11.00000 -1.20000 AFIX 0 C95 1 0.708447 1.042693 0.935059 11.00000 0.01500 0.03934 = 0.03580 0.01862 -0.00373 0.00511 AFIX 43 H95 2 0.709366 1.009200 0.953558 11.00000 -1.20000 AFIX 0 C96 1 0.710123 1.113841 0.960759 11.00000 0.02651 0.03077 = 0.04454 0.01508 0.01486 0.01551 AFIX 43 H96 2 0.711507 1.128972 0.996454 11.00000 -1.20000 AFIX 0 C97 1 0.709756 1.164282 0.933226 11.00000 0.07120 0.04996 = 0.03868 0.01647 0.02440 0.04437 AFIX 43 H97 2 0.713306 1.214912 0.950524 11.00000 -1.20000 AFIX 0 C98 1 0.704048 1.138668 0.879617 11.00000 0.02942 0.02460 = 0.04372 0.02150 0.01427 0.01774 AFIX 43 H98 2 0.702268 1.172146 0.861419 11.00000 -1.20000 AFIX 0 C99 1 0.745982 1.105748 0.771058 11.00000 0.01569 0.01388 = 0.03650 0.02052 0.00795 0.00503 C100 1 0.822212 1.178517 0.798328 11.00000 0.02528 0.02601 = 0.05500 0.01813 0.01533 0.01294 AFIX 43 H100 2 0.840731 1.184050 0.831574 11.00000 -1.20000 AFIX 0 C101 1 0.868333 1.239647 0.777333 11.00000 0.02675 0.01494 = 0.05600 0.01383 0.01251 0.00410 AFIX 43 H101 2 0.917963 1.285347 0.796074 11.00000 -1.20000 AFIX 0 C102 1 0.843071 1.234948 0.729588 11.00000 0.02651 0.03077 = 0.04454 0.01508 0.01486 0.01551 AFIX 43 H102 2 0.875200 1.276952 0.715408 11.00000 -1.20000 AFIX 0 C103 1 0.767937 1.166168 0.701522 11.00000 0.02675 0.01494 = 0.05600 0.01383 0.01251 0.00410 AFIX 43 H103 2 0.749182 1.162117 0.668739 11.00000 -1.20000 AFIX 0 C104 1 0.723409 1.105887 0.723250 11.00000 0.01282 0.03277 = 0.04433 0.01299 0.01519 0.01388 AFIX 43 H104 2 0.673552 1.060985 0.704281 11.00000 -1.20000 AFIX 0 C105 1 0.490533 0.900688 0.625950 11.00000 0.03196 0.01136 = 0.03483 0.00281 0.01021 0.01645 C106 1 0.543983 0.966388 0.601757 11.00000 0.01939 0.01363 = 0.02495 0.00710 0.00099 0.00653 C107 1 0.620059 0.978971 0.590914 11.00000 0.02870 0.02951 = 0.02930 0.01639 0.01124 0.01295 AFIX 43 H107 2 0.638164 0.946038 0.598487 11.00000 -1.20000 AFIX 0 C108 1 0.668326 1.040964 0.568770 11.00000 0.02238 0.04928 = 0.04541 0.02301 0.00858 0.01939 AFIX 43 H108 2 0.719139 1.050134 0.562583 11.00000 -1.20000 AFIX 0 C109 1 0.641498 1.088077 0.556176 11.00000 0.01887 0.04709 = 0.03185 0.01932 0.01012 0.01120 AFIX 43 H109 2 0.674615 1.129428 0.541802 11.00000 -1.20000 AFIX 0 C110 1 0.566617 1.075603 0.564314 11.00000 0.04176 0.03596 = 0.03558 0.02025 0.00782 0.01852 AFIX 43 H110 2 0.548368 1.107350 0.555090 11.00000 -1.20000 AFIX 0 C111 1 0.518885 1.014953 0.586477 11.00000 0.02870 0.02951 = 0.02930 0.01639 0.01124 0.01295 AFIX 43 H111 2 0.467743 1.005929 0.591491 11.00000 -1.20000 AFIX 0 C112 1 0.403668 0.866232 0.615246 11.00000 0.01939 0.01363 = 0.02495 0.00710 0.00099 0.00653 C113 1 0.361375 0.836553 0.565725 11.00000 0.02063 0.01616 = 0.03610 0.01096 0.00160 0.00156 AFIX 43 H113 2 0.389731 0.842241 0.538058 11.00000 -1.20000 AFIX 0 C114 1 0.277791 0.798556 0.556340 11.00000 0.02913 0.03253 = 0.05943 0.02082 -0.01228 0.00040 AFIX 43 H114 2 0.251292 0.779641 0.522601 11.00000 -1.20000 AFIX 0 C115 1 0.233425 0.788333 0.595903 11.00000 0.02540 0.05634 = 0.06456 0.02024 0.00873 0.01923 AFIX 43 H115 2 0.177283 0.762374 0.589624 11.00000 -1.20000 AFIX 0 C116 1 0.276443 0.818841 0.646641 11.00000 0.03455 0.03907 = 0.04671 0.02928 0.02619 0.02455 AFIX 43 H116 2 0.248032 0.813816 0.674305 11.00000 -1.20000 AFIX 0 C117 1 0.358218 0.855272 0.655875 11.00000 0.01798 0.01894 = 0.05243 0.02097 0.01641 0.01036 AFIX 43 H117 2 0.384605 0.873253 0.689524 11.00000 -1.20000 AFIX 0 C118 1 0.407030 0.607620 0.629059 11.00000 0.02028 0.00580 = 0.01878 0.00162 -0.00487 0.00087 C119 1 0.325962 0.575886 0.598948 11.00000 0.02199 0.01403 = 0.03191 0.00885 0.00587 0.00631 C120 1 0.313873 0.628187 0.579197 11.00000 0.03590 0.03008 = 0.02967 0.00153 -0.00396 0.02197 AFIX 43 H120 2 0.355214 0.683457 0.584512 11.00000 -1.20000 AFIX 0 C121 1 0.235938 0.595040 0.550295 11.00000 0.02127 0.03881 = 0.05794 0.00311 -0.01051 0.00770 AFIX 43 H121 2 0.225766 0.628917 0.536766 11.00000 -1.20000 AFIX 0 C122 1 0.176669 0.513508 0.542699 11.00000 0.02147 0.05126 = 0.03895 0.00824 -0.01626 0.00889 AFIX 43 H122 2 0.127194 0.492118 0.522465 11.00000 -1.20000 AFIX 0 C123 1 0.186717 0.463100 0.563108 11.00000 0.01836 0.03887 = 0.01589 -0.00024 0.00538 0.00964 AFIX 43 H123 2 0.143915 0.408835 0.558714 11.00000 -1.20000 AFIX 0 C124 1 0.264612 0.493618 0.592043 11.00000 0.02427 0.02060 = 0.03191 0.00167 0.00018 0.00697 AFIX 43 H124 2 0.273459 0.459066 0.605700 11.00000 -1.20000 AFIX 0 C125 1 0.432423 0.544754 0.623630 11.00000 0.02199 0.01403 = 0.03191 0.00885 0.00587 0.00631 C126 1 0.423781 0.488219 0.574304 11.00000 0.01710 0.02255 = 0.04279 0.00941 0.00125 0.00897 AFIX 43 H126 2 0.399977 0.487573 0.544306 11.00000 -1.20000 AFIX 0 C127 1 0.452608 0.432855 0.572302 11.00000 0.02793 0.01230 = 0.06448 0.00760 0.02234 0.01458 AFIX 43 H127 2 0.447327 0.395499 0.540449 11.00000 -1.20000 AFIX 0 C128 1 0.488527 0.433195 0.616835 11.00000 0.01207 0.02300 = 0.08927 0.02161 0.01379 0.01309 AFIX 43 H128 2 0.505115 0.395082 0.615092 11.00000 -1.20000 AFIX 0 C129 1 0.498805 0.489710 0.662462 11.00000 0.01208 0.03037 = 0.05988 0.02805 0.01398 0.00797 AFIX 43 H129 2 0.525317 0.491137 0.691628 11.00000 -1.20000 AFIX 0 C130 1 0.471979 0.546900 0.668913 11.00000 0.01710 0.02255 = 0.04279 0.00941 0.00125 0.00897 AFIX 43 H130 2 0.479718 0.584444 0.701295 11.00000 -1.20000 AFIX 0 C131 1 0.638603 0.746338 0.792601 11.00000 0.02452 0.01617 = 0.02292 0.00729 0.00016 0.00493 C132 1 0.666481 0.686536 0.770576 11.00000 0.02886 0.02427 = 0.01523 -0.00198 0.00326 0.01300 C133 1 0.677144 0.667174 0.719021 11.00000 0.03331 0.04831 = 0.03342 0.01966 0.01845 0.02733 AFIX 43 H133 2 0.665556 0.691666 0.697780 11.00000 -1.20000 AFIX 0 C134 1 0.703600 0.614336 0.698538 11.00000 0.00530 0.02388 = 0.04582 -0.00433 0.00383 0.00380 AFIX 43 H134 2 0.712436 0.604919 0.664360 11.00000 -1.20000 AFIX 0 C135 1 0.717302 0.574668 0.728806 11.00000 0.04177 0.04430 = 0.04877 0.01557 0.01146 0.03218 AFIX 43 H135 2 0.734433 0.537287 0.714771 11.00000 -1.20000 AFIX 0 C136 1 0.705954 0.589692 0.779457 11.00000 0.11732 0.07489 = 0.06141 0.04012 0.04552 0.07645 AFIX 43 H136 2 0.714746 0.562058 0.799549 11.00000 -1.20000 AFIX 0 C137 1 0.680457 0.648170 0.801569 11.00000 0.03331 0.04831 = 0.03342 0.01966 0.01845 0.02733 AFIX 43 H137 2 0.673596 0.659718 0.836116 11.00000 -1.20000 AFIX 0 C138 1 0.660148 0.789462 0.850068 11.00000 0.02664 0.02274 = 0.02335 0.01711 0.01289 0.01264 C139 1 0.600057 0.789588 0.878971 11.00000 0.01822 0.02607 = 0.02842 0.00581 0.00604 0.01650 AFIX 43 H139 2 0.547795 0.766565 0.862071 11.00000 -1.20000 AFIX 0 C140 1 0.618115 0.823921 0.932742 11.00000 0.03309 0.02519 = 0.03521 0.01340 0.01428 0.01782 AFIX 43 H140 2 0.577701 0.821936 0.951939 11.00000 -1.20000 AFIX 0 C141 1 0.697029 0.861175 0.957479 11.00000 0.04177 0.04430 = 0.04877 0.01557 0.01146 0.03218 AFIX 43 H141 2 0.710287 0.884743 0.993381 11.00000 -1.20000 AFIX 0 C142 1 0.754905 0.862622 0.928167 11.00000 0.02866 0.05217 = 0.02530 0.01240 -0.00534 0.02496 AFIX 43 H142 2 0.808502 0.890010 0.944146 11.00000 -1.20000 AFIX 0 C143 1 0.735088 0.824477 0.875870 11.00000 0.02019 0.05946 = 0.04983 0.03294 0.01111 0.02581 AFIX 43 H143 2 0.774925 0.822615 0.857352 11.00000 -1.20000 AFIX 0 C144 1 0.702040 0.819073 0.624240 11.00000 0.00728 0.02349 = 0.02650 0.01252 0.00883 0.00889 C145 1 0.709922 0.745974 0.598031 11.00000 0.01531 0.02453 = 0.02120 0.00479 -0.00488 0.00727 C146 1 0.644883 0.664986 0.587133 11.00000 0.01992 0.03207 = 0.02091 0.01098 0.00440 0.00982 AFIX 43 H146 2 0.595600 0.656430 0.596561 11.00000 -1.20000 AFIX 0 C147 1 0.651401 0.596266 0.562493 11.00000 0.03536 0.01652 = 0.02027 0.00758 0.00964 0.00699 AFIX 43 H147 2 0.606984 0.542001 0.555384 11.00000 -1.20000 AFIX 0 C148 1 0.725990 0.609348 0.548292 11.00000 0.04477 0.04359 = 0.03344 0.02418 0.02089 0.02406 AFIX 43 H148 2 0.731297 0.563696 0.531731 11.00000 -1.20000 AFIX 0 C149 1 0.789136 0.687635 0.558707 11.00000 0.02704 0.02758 = 0.03558 0.01708 0.01132 0.01356 AFIX 43 H149 2 0.838385 0.696034 0.549298 11.00000 -1.20000 AFIX 0 C150 1 0.782746 0.755339 0.582831 11.00000 0.03216 0.01433 = 0.02154 0.01129 0.00502 0.00946 AFIX 43 H150 2 0.827728 0.809127 0.589407 11.00000 -1.20000 AFIX 0 C151 1 0.758536 0.902040 0.614358 11.00000 0.01531 0.02453 = 0.02120 0.00479 -0.00488 0.00727 C152 1 0.770193 0.901215 0.564157 11.00000 0.02157 0.02447 = 0.04553 0.01639 0.00043 0.00856 AFIX 43 H152 2 0.744375 0.850584 0.537092 11.00000 -1.20000 AFIX 0 C153 1 0.821303 0.977238 0.553940 11.00000 0.03819 0.04909 = 0.03183 0.02240 0.01071 0.03052 AFIX 43 H153 2 0.827853 0.977162 0.520069 11.00000 -1.20000 AFIX 0 C154 1 0.861402 1.051542 0.594531 11.00000 0.02480 0.01650 = 0.06085 0.01920 0.01068 0.01074 AFIX 43 H154 2 0.896717 1.101567 0.588229 11.00000 -1.20000 AFIX 0 C155 1 0.849337 1.051772 0.643939 11.00000 0.01324 0.00904 = 0.03132 -0.00539 -0.00952 0.00519 AFIX 43 H155 2 0.875378 1.102295 0.671086 11.00000 -1.20000 AFIX 0 C156 1 0.797380 0.975570 0.654288 11.00000 0.02333 0.03041 = 0.03204 0.00889 0.01046 0.01946 AFIX 43 H156 2 0.789963 0.975927 0.688107 11.00000 -1.20000 AFIX 0 C157 1 0.514977 0.365107 0.757095 11.00000 0.06418 AFIX 137 H15A 2 0.494774 0.352409 0.721518 11.00000 -1.50000 H15B 2 0.530716 0.421950 0.776027 11.00000 -1.50000 H15C 2 0.473334 0.327316 0.771945 11.00000 -1.50000 AFIX 0 C158 1 0.589336 0.354861 0.759993 11.00000 0.06113 C159 1 0.590495 0.297863 0.725823 11.00000 0.06383 AFIX 43 H159 2 0.547615 0.265833 0.698165 11.00000 -1.20000 AFIX 0 C160 1 0.651774 0.277358 0.725352 11.00000 0.11324 AFIX 43 H160 2 0.652764 0.238349 0.696796 11.00000 -1.20000 AFIX 0 C161 1 0.709645 0.318225 0.769366 11.00000 0.08039 AFIX 43 H161 2 0.749299 0.304834 0.771884 11.00000 -1.20000 AFIX 0 C162 1 0.708525 0.377645 0.808719 11.00000 0.08235 AFIX 43 H162 2 0.745809 0.403535 0.839163 11.00000 -1.20000 AFIX 0 C163 1 0.649813 0.400746 0.803505 11.00000 0.05860 AFIX 43 H163 2 0.652009 0.445703 0.828781 11.00000 -1.20000 AFIX 0 C164 1 0.861690 0.391110 0.632095 11.00000 0.15134 AFIX 137 H16A 2 0.804495 0.366957 0.631978 11.00000 -1.50000 H16B 2 0.884960 0.446990 0.630125 11.00000 -1.50000 H16C 2 0.886643 0.393299 0.663486 11.00000 -1.50000 AFIX 0 C165 1 0.875854 0.337574 0.585840 11.00000 0.09584 C166 1 0.853188 0.262270 0.578461 11.00000 0.10529 AFIX 43 H166 2 0.822484 0.233862 0.600359 11.00000 -1.20000 AFIX 0 C167 1 0.875895 0.221236 0.535381 11.00000 0.09128 AFIX 43 H167 2 0.859899 0.165550 0.530661 11.00000 -1.20000 AFIX 0 C168 1 0.917174 0.255223 0.502078 11.00000 0.09184 AFIX 43 H168 2 0.927584 0.226050 0.472639 11.00000 -1.20000 AFIX 0 C169 1 0.945534 0.345843 0.516697 11.00000 0.09237 AFIX 43 H169 2 0.980480 0.375193 0.496645 11.00000 -1.20000 AFIX 0 C170 1 0.927571 0.389228 0.554046 11.00000 0.08085 AFIX 43 H170 2 0.944769 0.445575 0.560273 11.00000 -1.20000 AFIX 0 C171 1 0.048996 0.242811 0.742243 11.00000 0.04444 AFIX 137 H17A 2 0.007160 0.186830 0.722364 11.00000 -1.50000 H17B 2 0.037604 0.256349 0.776768 11.00000 -1.50000 H17C 2 0.100301 0.246102 0.743680 11.00000 -1.50000 AFIX 0 C172 1 0.051905 0.301990 0.717933 11.00000 0.03391 C173 1 0.042171 0.281695 0.664548 11.00000 0.04478 AFIX 43 H173 2 0.030657 0.228663 0.644420 11.00000 -1.20000 AFIX 0 C174 1 0.049377 0.340014 0.639898 11.00000 0.05288 AFIX 43 H174 2 0.044077 0.326047 0.603981 11.00000 -1.20000 AFIX 0 C175 1 0.063893 0.415416 0.668886 11.00000 0.05323 AFIX 43 H175 2 0.066092 0.451728 0.651720 11.00000 -1.20000 AFIX 0 C176 1 0.075601 0.442801 0.721213 11.00000 0.05019 AFIX 43 H176 2 0.087976 0.496739 0.740014 11.00000 -1.20000 AFIX 0 C177 1 0.067652 0.382953 0.745955 11.00000 0.03537 AFIX 43 H177 2 0.073116 0.398236 0.781916 11.00000 -1.20000 AFIX 0 C178 1 0.131221 0.717567 0.902769 11.00000 0.14195 AFIX 137 H17D 2 0.140555 0.773533 0.913518 11.00000 -1.50000 H17E 2 0.175919 0.717619 0.887301 11.00000 -1.50000 H17F 2 0.126243 0.698499 0.932350 11.00000 -1.50000 AFIX 0 C179 1 0.056312 0.661143 0.864803 11.00000 0.12670 C180 1 0.032757 0.576955 0.836659 11.00000 0.10584 AFIX 43 H180 2 0.063826 0.554002 0.840989 11.00000 -1.20000 AFIX 0 C181 1 -0.040445 0.531015 0.801978 11.00000 0.09778 AFIX 43 H181 2 -0.056009 0.475275 0.785469 11.00000 -1.20000 AFIX 0 C182 1 -0.090987 0.550878 0.788283 11.00000 0.13740 AFIX 43 H182 2 -0.139138 0.514963 0.764776 11.00000 -1.20000 AFIX 0 C183 1 -0.056973 0.644205 0.817849 11.00000 0.11072 AFIX 43 H183 2 -0.085398 0.668967 0.811681 11.00000 -1.20000 AFIX 0 C184 1 0.011169 0.690806 0.851754 11.00000 0.06844 AFIX 43 H184 2 0.029070 0.747355 0.867550 11.00000 -1.20000 AFIX 0 C185 1 0.143702 0.891361 0.731202 11.00000 0.05189 AFIX 137 H18A 2 0.186732 0.894415 0.712472 11.00000 -1.50000 H18B 2 0.154217 0.888399 0.764833 11.00000 -1.50000 H18C 2 0.140598 0.940522 0.735044 11.00000 -1.50000 AFIX 0 C186 1 0.067550 0.816998 0.702903 11.00000 0.04772 C187 1 0.007563 0.771620 0.728858 11.00000 0.05011 AFIX 43 H187 2 0.018782 0.789638 0.764885 11.00000 -1.20000 AFIX 0 C188 1 -0.064232 0.704712 0.705879 11.00000 0.08851 AFIX 43 H188 2 -0.103777 0.678748 0.724905 11.00000 -1.20000 AFIX 0 C189 1 -0.078350 0.673951 0.650149 11.00000 0.09116 AFIX 43 H189 2 -0.126385 0.624387 0.632783 11.00000 -1.20000 AFIX 0 C190 1 -0.019916 0.718078 0.620728 11.00000 0.08368 AFIX 43 H190 2 -0.028829 0.700831 0.584675 11.00000 -1.20000 AFIX 0 C191 1 0.050535 0.788217 0.650551 11.00000 0.06360 AFIX 43 H191 2 0.090093 0.818602 0.632994 11.00000 -1.20000 AFIX 0 C192 1 0.276775 0.276343 -0.024031 11.00000 0.03735 AFIX 137 H19A 2 0.270049 0.279903 -0.058044 11.00000 -1.50000 H19B 2 0.248967 0.218347 -0.025649 11.00000 -1.50000 H19C 2 0.333419 0.302334 -0.011393 11.00000 -1.50000 AFIX 0 C193 1 0.242974 0.319827 0.011118 11.00000 0.03376 C194 1 0.170691 0.273623 0.025881 11.00000 0.04576 AFIX 43 H194 2 0.144804 0.215282 0.013667 11.00000 -1.20000 AFIX 0 C195 1 0.134260 0.309915 0.058272 11.00000 0.05726 AFIX 43 H195 2 0.085250 0.277132 0.068121 11.00000 -1.20000 AFIX 0 C196 1 0.174925 0.399918 0.076056 11.00000 0.04853 AFIX 43 H196 2 0.152737 0.426831 0.098088 11.00000 -1.20000 AFIX 0 C197 1 0.247798 0.446686 0.060119 11.00000 0.04729 AFIX 43 H197 2 0.274037 0.505054 0.070822 11.00000 -1.20000 AFIX 0 C198 1 0.280767 0.406354 0.028565 11.00000 0.03857 AFIX 43 H198 2 0.330019 0.438215 0.018629 11.00000 -1.20000 AFIX 0 C203 1 0.509093 0.724827 0.530589 11.00000 0.07141 AFIX 137 H20A 2 0.541613 0.784972 0.544996 11.00000 -1.50000 H20B 2 0.543736 0.702335 0.522697 11.00000 -1.50000 H20C 2 0.476718 0.702212 0.555232 11.00000 -1.50000 AFIX 0 C204 1 0.457705 0.702612 0.484563 11.00000 0.06383 C205 1 0.468630 0.751969 0.455780 11.00000 0.07394 AFIX 43 H205 2 0.513112 0.806634 0.466027 11.00000 -1.20000 AFIX 0 C206 1 0.414041 0.722827 0.410148 11.00000 0.10757 AFIX 43 H206 2 0.421647 0.758799 0.391279 11.00000 -1.20000 AFIX 0 C207 1 0.346568 0.637482 0.392740 11.00000 0.11439 AFIX 43 H207 2 0.312473 0.616436 0.361418 11.00000 -1.20000 AFIX 0 C208 1 0.334405 0.590789 0.421545 11.00000 0.07672 AFIX 43 H208 2 0.288327 0.537342 0.413201 11.00000 -1.20000 AFIX 0 C209 1 0.393229 0.622845 0.466619 11.00000 0.06387 AFIX 43 H209 2 0.386721 0.586362 0.484849 11.00000 -1.20000 AFIX 0 FE1 4 0.230170 0.160242 0.736060 11.00000 0.01390 0.01647 = 0.02339 0.00793 0.00446 0.00808 FE2 4 0.155211 0.136769 0.815258 11.00000 0.01345 0.03041 = 0.02464 0.01346 0.00391 0.00533 FE3 4 0.267788 0.281309 0.817515 11.00000 0.01666 0.01756 = 0.02876 0.01042 0.00528 0.00718 FE4 4 0.295901 0.162171 0.817955 11.00000 0.01574 0.02735 = 0.02298 0.00745 0.00428 0.01298 FE5 4 0.466814 0.793402 0.690600 11.00000 0.01398 0.01733 = 0.02451 0.00802 0.00400 0.00679 FE6 4 0.570071 0.850754 0.771151 11.00000 0.01328 0.02037 = 0.02230 0.00803 0.00550 0.00776 FE7 4 0.619545 0.895678 0.692982 11.00000 0.01683 0.02042 = 0.02634 0.01203 0.00809 0.01046 FE8 4 0.569620 0.745128 0.690572 11.00000 0.01519 0.02174 = 0.02264 0.00673 0.00709 0.01108 N1 3 0.117396 0.084292 0.740386 11.00000 0.00801 0.01078 = 0.02893 0.00329 -0.00373 -0.00298 N2 3 0.171086 0.245923 0.849417 11.00000 0.02193 0.03326 = 0.03190 0.01716 0.00129 0.01465 N3 3 0.264288 0.276018 0.744726 11.00000 0.01475 0.01412 = 0.02608 0.00213 -0.00091 0.00872 N4 3 0.206303 0.090885 0.847987 11.00000 0.01121 0.04283 = 0.02830 0.01139 0.00600 0.00791 N5 3 0.359402 0.283541 0.851793 11.00000 0.01378 0.01657 = 0.02650 0.00729 0.00276 0.00474 N6 3 0.307928 0.125943 0.745925 11.00000 0.01378 0.01657 = 0.02650 0.00729 0.00276 0.00474 N7 3 0.455355 0.814301 0.763860 11.00000 0.01609 0.01866 = 0.02110 0.00253 0.00273 0.00601 N8 3 0.650456 0.960786 0.765899 11.00000 0.01971 0.02915 = 0.02385 0.00986 0.01294 0.01685 N9 3 0.523528 0.881884 0.658736 11.00000 0.02444 0.01544 = 0.02020 0.01036 0.00817 0.00968 N10 3 0.457576 0.684565 0.657438 11.00000 0.02511 0.02545 = 0.02672 0.01060 0.01122 0.01387 N11 3 0.601432 0.765808 0.764367 11.00000 0.01276 0.03070 = 0.02434 0.01285 0.01071 0.01540 N12 3 0.653154 0.817182 0.656573 11.00000 0.01521 0.02510 = 0.01765 0.00736 0.00053 0.00310 C301 1 0.024574 0.470782 0.034819 11.00000 0.15452 AFIX 43 H301 2 0.050738 0.453376 0.052717 11.00000 -1.20000 AFIX 0 C302 1 0.046890 0.557032 0.049024 11.00000 0.22502 C303 1 0.039721 0.587612 0.008102 11.00000 0.24086 AFIX 43 H303 2 0.075246 0.642926 0.009361 11.00000 -1.20000 AFIX 0 C304 1 0.119014 0.615678 0.088827 10.50000 0.10048 AFIX 137 H30A 2 0.127012 0.585925 0.109065 10.50000 -1.50000 H30B 2 0.111839 0.658955 0.110989 10.50000 -1.50000 H30C 2 0.165507 0.640629 0.072540 10.50000 -1.50000 AFIX 0 HKLF 4 REM final2_a.res in P-1 REM R1 = 0.1596 for 17842 Fo > 4sig(Fo) and 0.2039 for all 26427 data REM 1716 parameters refined using 16 restraints END WGHT 0.0608 319.4237 REM Highest difference peak 1.524, deepest hole -0.980, 1-sigma level 0.198 Q1 1 0.0656 0.5301 0.0746 11.00000 0.05 1.52 Q2 1 0.0384 0.4771 0.6914 11.00000 0.05 1.31 Q3 1 0.5788 -0.0205 0.8211 11.00000 0.05 1.31 Q4 1 0.8829 0.3675 0.6881 11.00000 0.05 1.28 Q5 1 0.0810 0.6518 0.0517 11.00000 0.05 1.26 Q6 1 0.9013 0.4526 0.6093 11.00000 0.05 1.24 Q7 1 0.6401 0.7495 0.7383 11.00000 0.05 1.20 Q8 1 0.6425 0.2803 0.6837 11.00000 0.05 1.18 Q9 1 0.5750 0.0716 0.7692 11.00000 0.05 1.16 Q10 1 0.9372 0.4725 0.5783 11.00000 0.05 1.13 Q11 1 0.6204 0.1149 0.6921 11.00000 0.05 1.12 Q12 1 -0.1153 0.5905 0.6925 11.00000 0.05 1.09 Q13 1 0.0379 0.7020 0.6892 11.00000 0.05 1.09 Q14 1 0.7182 1.0016 0.8213 11.00000 0.05 1.05 Q15 1 0.0965 0.6127 0.0673 11.00000 0.05 1.04 Q16 1 0.0772 0.1183 0.7291 11.00000 0.05 1.04 Q17 1 0.6842 1.1031 0.8113 11.00000 0.05 1.02 Q18 1 0.3044 -0.0483 0.8169 11.00000 0.05 0.98 Q19 1 0.2238 0.3771 0.7322 11.00000 0.05 0.98 Q20 1 0.1542 0.9226 0.8158 11.00000 0.05 0.97 Q21 1 -0.0033 0.6642 0.7710 11.00000 0.05 0.96 Q22 1 -0.0385 0.8041 0.7218 11.00000 0.05 0.96 Q23 1 0.5759 0.5222 0.6939 11.00000 0.05 0.95 Q24 1 0.2639 0.5005 0.8135 11.00000 0.05 0.94 Q25 1 0.6945 0.8893 0.8171 11.00000 0.05 0.94 Q26 1 -0.0053 0.4393 0.7670 11.00000 0.05 0.94 Q27 1 0.8819 0.3031 0.5505 11.00000 0.05 0.93 Q28 1 0.5824 0.9760 0.6952 11.00000 0.05 0.92 Q29 1 0.8186 0.4499 0.6262 11.00000 0.05 0.91 Q30 1 0.4691 0.0009 0.6874 11.00000 0.05 0.89 Q31 1 -0.0176 0.3291 0.6914 11.00000 0.05 0.89 Q32 1 0.6218 0.6666 0.6932 11.00000 0.05 0.89 Q33 1 0.2322 0.1787 0.8032 11.00000 0.05 0.88 Q34 1 0.0837 0.2590 0.7147 11.00000 0.05 0.88 Q35 1 0.3059 0.3880 0.8166 11.00000 0.05 0.87 Q36 1 0.9638 0.5357 0.5956 11.00000 0.05 0.87 Q37 1 0.2388 0.6912 0.7933 11.00000 0.05 0.86 Q38 1 0.8409 0.3399 0.6245 11.00000 0.05 0.85 Q39 1 0.9960 0.5591 0.5907 11.00000 0.05 0.84 Q40 1 0.0579 0.7410 0.8787 11.00000 0.05 0.83 ; _shelx_res_checksum 4597 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 C1 C 0.0515(9) 0.0254(9) 0.7093(6) 0.023(3) Uani 1 1 d . . . . . C2 C 0.0490(9) -0.0100(9) 0.6524(6) 0.021(3) Uani 1 1 d . . . . . C3 C 0.1163(9) -0.0152(10) 0.6348(7) 0.026(3) Uani 1 1 d . . . . . H3 H 0.1604 0.0013 0.6589 0.032 Uiso 1 1 calc R U . . . C4 C 0.1169(10) -0.0444(10) 0.5826(7) 0.032(4) Uani 1 1 d . . . . . H4 H 0.1607 -0.0487 0.5717 0.038 Uiso 1 1 calc R U . . . C5 C 0.0521(10) -0.0676(10) 0.5462(7) 0.035(4) Uani 1 1 d . . . . . H5 H 0.0524 -0.0869 0.5110 0.042 Uiso 1 1 calc R U . . . C6 C -0.0123(9) -0.0615(10) 0.5630(6) 0.026(4) Uani 1 1 d . . . . . H6 H -0.0564 -0.0785 0.5388 0.032 Uiso 1 1 calc R U . . . C7 C -0.0129(9) -0.0297(10) 0.6166(7) 0.026(3) Uani 1 1 d . . . . . H7 H -0.0552 -0.0224 0.6272 0.032 Uiso 1 1 calc R U . . . C8 C -0.0274(9) -0.0145(10) 0.7286(6) 0.025(4) Uani 1 1 d . . . . . C9 C -0.0842(10) -0.0970(11) 0.7107(7) 0.031(4) Uani 1 1 d . . . . . H9 H -0.0738 -0.1321 0.6850 0.037 Uiso 1 1 calc R U . . . C10 C -0.1569(12) -0.1319(13) 0.7284(8) 0.050(6) Uani 1 1 d . . . . . H10 H -0.1948 -0.1892 0.7147 0.060 Uiso 1 1 calc R U . . . C11 C -0.1719(10) -0.0825(13) 0.7654(7) 0.042(5) Uani 1 1 d . . . . . H11 H -0.2207 -0.1060 0.7777 0.051 Uiso 1 1 calc R U . . . C12 C -0.1178(10) 0.0019(12) 0.7859(7) 0.032(4) Uani 1 1 d . . . . . H12 H -0.1297 0.0356 0.8116 0.038 Uiso 1 1 calc R U . . . C13 C -0.0439(9) 0.0368(11) 0.7673(7) 0.030(4) Uani 1 1 d . . . . . H13 H -0.0061 0.0941 0.7809 0.036 Uiso 1 1 calc R U . . . C14 C 0.1314(9) 0.2766(10) 0.8773(6) 0.024(2) Uani 1 1 d . . . . . C15 C 0.0594(9) 0.2197(11) 0.8977(6) 0.031(4) Uani 1 1 d . . . . . C16 C 0.0549(10) 0.1500(10) 0.9069(6) 0.026(4) Uani 1 1 d . . . . . H16 H 0.0985 0.1422 0.9026 0.031 Uiso 1 1 calc R U . . . C17 C -0.0134(11) 0.0914(13) 0.9226(7) 0.038(4) Uani 1 1 d . . . . . H17 H -0.0159 0.0446 0.9276 0.046 Uiso 1 1 calc R U . . . C18 C -0.0769(10) 0.1054(12) 0.9303(7) 0.037(4) Uani 1 1 d . . . . . H18 H -0.1216 0.0692 0.9423 0.044 Uiso 1 1 calc R U . . . C19 C -0.0745(10) 0.1726(14) 0.9203(7) 0.043(5) Uani 1 1 d . . . . . H19 H -0.1189 0.1793 0.9240 0.052 Uiso 1 1 calc R U . . . C20 C -0.0060(10) 0.2316(12) 0.9048(7) 0.035(4) Uani 1 1 d . . . . . H20 H -0.0045 0.2777 0.8993 0.043 Uiso 1 1 calc R U . . . C21 C 0.1569(9) 0.3680(11) 0.8913(7) 0.032(4) Uani 1 1 d . . . . . C22 C 0.1480(10) 0.4088(13) 0.9387(8) 0.041(5) Uani 1 1 d . . . . . H22 H 0.1258 0.3806 0.9625 0.050 Uiso 1 1 calc R U . . . C23 C 0.1728(13) 0.4935(13) 0.9503(9) 0.051(5) Uani 1 1 d . . . . . H23 H 0.1663 0.5213 0.9821 0.061 Uiso 1 1 calc R U . . . C24 C 0.2058(12) 0.5360(12) 0.9170(9) 0.052(6) Uani 1 1 d . . . . . H24 H 0.2219 0.5924 0.9255 0.062 Uiso 1 1 calc R U . . . C25 C 0.2159(12) 0.4932(13) 0.8682(9) 0.049(5) Uani 1 1 d . . . . . H25 H 0.2389 0.5218 0.8446 0.059 Uiso 1 1 calc R U . . . C26 C 0.1918(9) 0.4100(12) 0.8562(8) 0.038(5) Uani 1 1 d . . . . . H26 H 0.1988 0.3821 0.8247 0.046 Uiso 1 1 calc R U . . . C27 C 0.2708(9) 0.3213(9) 0.7160(6) 0.022(3) Uani 1 1 d . . . . . C28 C 0.3087(8) 0.4152(9) 0.7386(6) 0.019(3) Uani 1 1 d . . . . . C29 C 0.3790(9) 0.4628(9) 0.7755(6) 0.023(4) Uani 1 1 d . . . . . H29 H 0.4022 0.4364 0.7866 0.028 Uiso 1 1 calc R U . . . C30 C 0.4139(10) 0.5478(10) 0.7954(6) 0.032(4) Uani 1 1 d . . . . . H30 H 0.4612 0.5793 0.8198 0.038 Uiso 1 1 calc R U . . . C31 C 0.3795(10) 0.5875(10) 0.7797(6) 0.031(3) Uani 1 1 d . . . . . H31 H 0.4043 0.6457 0.7929 0.037 Uiso 1 1 calc R U . . . C32 C 0.3102(12) 0.5420(11) 0.7454(8) 0.040(5) Uani 1 1 d . . . . . H32 H 0.2858 0.5688 0.7362 0.049 Uiso 1 1 calc R U . . . C33 C 0.2749(9) 0.4564(9) 0.7237(6) 0.023(3) Uani 1 1 d . . . . . H33 H 0.2281 0.4260 0.6989 0.027 Uiso 1 1 calc R U . . . C34 C 0.2386(9) 0.2821(10) 0.6580(6) 0.022(3) Uani 1 1 d . . . . . C35 C 0.2785(9) 0.3263(9) 0.6252(6) 0.023(3) Uani 1 1 d . . . . . H35 H 0.3252 0.3793 0.6378 0.027 Uiso 1 1 calc R U . . . C36 C 0.2464(11) 0.2888(11) 0.5715(6) 0.033(4) Uani 1 1 d . . . . . H36 H 0.2722 0.3176 0.5486 0.040 Uiso 1 1 calc R U . . . C37 C 0.1783(10) 0.2109(10) 0.5531(7) 0.031(3) Uani 1 1 d . . . . . H37 H 0.1567 0.1876 0.5180 0.037 Uiso 1 1 calc R U . . . C38 C 0.1417(9) 0.1673(11) 0.5863(7) 0.032(4) Uani 1 1 d . . . . . H38 H 0.0968 0.1131 0.5733 0.039 Uiso 1 1 calc R U . . . C39 C 0.1701(9) 0.2017(9) 0.6387(6) 0.023(3) Uani 1 1 d . . . . . H39 H 0.1439 0.1717 0.6611 0.028 Uiso 1 1 calc R U . . . C40 C 0.1944(9) 0.0401(10) 0.8741(6) 0.024(2) Uani 1 1 d . . . . . C41 C 0.2622(9) 0.0370(11) 0.8954(6) 0.028(4) Uani 1 1 d . . . . . C42 C 0.3387(9) 0.1083(10) 0.9108(6) 0.025(4) Uani 1 1 d . . . . . H42 H 0.3457 0.1586 0.9088 0.029 Uiso 1 1 calc R U . . . C43 C 0.4054(10) 0.1074(12) 0.9290(7) 0.033(4) Uani 1 1 d . . . . . H43 H 0.4559 0.1568 0.9399 0.040 Uiso 1 1 calc R U . . . C44 C 0.3963(11) 0.0340(12) 0.9309(7) 0.036(4) Uani 1 1 d . . . . . H44 H 0.4411 0.0327 0.9419 0.043 Uiso 1 1 calc R U . . . C45 C 0.3199(10) -0.0395(11) 0.9164(6) 0.031(4) Uani 1 1 d . . . . . H45 H 0.3132 -0.0897 0.9184 0.037 Uiso 1 1 calc R U . . . C46 C 0.2549(10) -0.0362(10) 0.8991(6) 0.026(4) Uani 1 1 d . . . . . H46 H 0.2041 -0.0852 0.8895 0.032 Uiso 1 1 calc R U . . . C47 C 0.1098(9) -0.0171(11) 0.8819(7) 0.027(4) Uani 1 1 d . . . . . C48 C 0.0947(10) -0.0401(12) 0.9281(6) 0.033(4) Uani 1 1 d . . . . . H48 H 0.1378 -0.0201 0.9540 0.040 Uiso 1 1 calc R U . . . C49 C 0.0182(11) -0.0909(14) 0.9342(8) 0.044(5) Uani 1 1 d . . . . . H49 H 0.0089 -0.1014 0.9657 0.053 Uiso 1 1 calc R U . . . C50 C -0.0462(12) -0.1273(15) 0.8953(8) 0.048(6) Uani 1 1 d . . . . . H50 H -0.0981 -0.1645 0.8997 0.058 Uiso 1 1 calc R U . . . C51 C -0.0339(11) -0.1087(12) 0.8501(7) 0.041(5) Uani 1 1 d . . . . . H51 H -0.0775 -0.1326 0.8237 0.049 Uiso 1 1 calc R U . . . C52 C 0.0454(10) -0.0531(13) 0.8436(7) 0.038(5) Uani 1 1 d . . . . . H52 H 0.0537 -0.0409 0.8126 0.046 Uiso 1 1 calc R U . . . C53 C 0.4275(9) 0.3417(10) 0.8790(6) 0.025(4) Uani 1 1 d . . . . . C54 C 0.4489(9) 0.4317(10) 0.8980(6) 0.024(3) Uani 1 1 d . . . . . C55 C 0.3870(10) 0.4483(10) 0.9109(6) 0.026(4) Uani 1 1 d . . . . . H55 H 0.3350 0.4043 0.9094 0.031 Uiso 1 1 calc R U . . . C56 C 0.4033(10) 0.5297(11) 0.9257(7) 0.030(4) Uani 1 1 d . . . . . H56 H 0.3616 0.5399 0.9333 0.036 Uiso 1 1 calc R U . . . C57 C 0.4802(11) 0.5962(10) 0.9294(7) 0.034(4) Uani 1 1 d . . . . . H57 H 0.4913 0.6512 0.9398 0.041 Uiso 1 1 calc R U . . . C58 C 0.5395(11) 0.5790(12) 0.9172(7) 0.038(5) Uani 1 1 d . . . . . H58 H 0.5917 0.6238 0.9198 0.046 Uiso 1 1 calc R U . . . C59 C 0.5267(10) 0.5001(11) 0.9014(7) 0.034(4) Uani 1 1 d . . . . . H59 H 0.5691 0.4914 0.8930 0.041 Uiso 1 1 calc R U . . . C60 C 0.4922(8) 0.3234(10) 0.8898(6) 0.021(3) Uani 1 1 d . . . . . C61 C 0.5424(9) 0.3639(10) 0.9371(7) 0.029(4) Uani 1 1 d . . . . . H61 H 0.5378 0.4044 0.9622 0.035 Uiso 1 1 calc R U . . . C62 C 0.6003(11) 0.3441(12) 0.9474(7) 0.037(4) Uani 1 1 d . . . . . H62 H 0.6347 0.3722 0.9793 0.045 Uiso 1 1 calc R U . . . C63 C 0.6067(11) 0.2837(13) 0.9110(8) 0.041(5) Uani 1 1 d . . . . . H63 H 0.6454 0.2711 0.9183 0.049 Uiso 1 1 calc R U . . . C64 C 0.5558(10) 0.2407(11) 0.8629(7) 0.033(4) Uani 1 1 d . . . . . H64 H 0.5598 0.1995 0.8380 0.040 Uiso 1 1 calc R U . . . C65 C 0.4984(9) 0.2618(9) 0.8536(6) 0.019(3) Uani 1 1 d . . . . . H65 H 0.4635 0.2334 0.8220 0.023 Uiso 1 1 calc R U . . . C66 C 0.3457(9) 0.0979(9) 0.7158(6) 0.019(3) Uani 1 1 d . . . . . C67 C 0.3944(9) 0.0678(9) 0.7369(6) 0.023(3) Uani 1 1 d . . . . . C68 C 0.4672(9) 0.0810(11) 0.7205(7) 0.030(4) Uani 1 1 d . . . . . H68 H 0.4844 0.1058 0.6946 0.036 Uiso 1 1 calc R U . . . C69 C 0.5139(11) 0.0583(11) 0.7418(7) 0.034(4) Uani 1 1 d . . . . . H69 H 0.5634 0.0706 0.7311 0.040 Uiso 1 1 calc R U . . . C70 C 0.4908(11) 0.0189(10) 0.7776(6) 0.030(4) Uani 1 1 d . . . . . H70 H 0.5217 0.0013 0.7906 0.037 Uiso 1 1 calc R U . . . C71 C 0.4177(9) 0.0055(9) 0.7944(6) 0.024(4) Uani 1 1 d . . . . . H71 H 0.4004 -0.0212 0.8194 0.029 Uiso 1 1 calc R U . . . C72 C 0.3722(10) 0.0295(9) 0.7759(6) 0.027(4) Uani 1 1 d . . . . . H72 H 0.3250 0.0208 0.7890 0.032 Uiso 1 1 calc R U . . . C73 C 0.3425(9) 0.0944(10) 0.6614(6) 0.022(3) Uani 1 1 d . . . . . C74 C 0.3410(11) 0.1564(11) 0.6467(7) 0.033(4) Uani 1 1 d . . . . . H74 H 0.3442 0.2019 0.6720 0.040 Uiso 1 1 calc R U . . . C75 C 0.3349(11) 0.1526(12) 0.5955(7) 0.035(4) Uani 1 1 d . . . . . H75 H 0.3352 0.1962 0.5871 0.042 Uiso 1 1 calc R U . . . C76 C 0.3285(11) 0.0868(13) 0.5571(7) 0.039(5) Uani 1 1 d . . . . . H76 H 0.3224 0.0837 0.5225 0.046 Uiso 1 1 calc R U . . . C77 C 0.3313(11) 0.0244(14) 0.5707(7) 0.040(5) Uani 1 1 d . . . . . H77 H 0.3292 -0.0198 0.5448 0.048 Uiso 1 1 calc R U . . . C78 C 0.3371(8) 0.0256(9) 0.6219(6) 0.018(3) Uani 1 1 d . . . . . H78 H 0.3375 -0.0179 0.6301 0.022 Uiso 1 1 calc R U . . . C79 C 0.3953(9) 0.7977(8) 0.7883(6) 0.018(2) Uani 1 1 d . . . . . C80 C 0.4080(9) 0.8173(9) 0.8472(6) 0.019(3) Uani 1 1 d . . . . . C81 C 0.4761(9) 0.8903(10) 0.8781(6) 0.026(4) Uani 1 1 d . . . . . H81 H 0.5134 0.9279 0.8629 0.031 Uiso 1 1 calc R U . . . C82 C 0.4892(10) 0.9079(11) 0.9307(6) 0.030(4) Uani 1 1 d . . . . . H82 H 0.5348 0.9580 0.9506 0.036 Uiso 1 1 calc R U . . . C83 C 0.4368(10) 0.8535(11) 0.9548(7) 0.030(4) Uani 1 1 d . . . . . H83 H 0.4459 0.8656 0.9905 0.036 Uiso 1 1 calc R U . . . C84 C 0.3682(12) 0.7784(12) 0.9230(7) 0.040(5) Uani 1 1 d . . . . . H84 H 0.3328 0.7399 0.9385 0.047 Uiso 1 1 calc R U . . . C85 C 0.3517(11) 0.7598(11) 0.8708(6) 0.034(4) Uani 1 1 d . . . . . H85 H 0.3050 0.7109 0.8511 0.041 Uiso 1 1 calc R U . . . C86 C 0.3091(8) 0.7545(9) 0.7624(6) 0.019(3) Uani 1 1 d . . . . . C87 C 0.2516(9) 0.7703(10) 0.7855(6) 0.022(3) Uani 1 1 d . . . . . H87 H 0.2670 0.8092 0.8184 0.027 Uiso 1 1 calc R U . . . C88 C 0.1734(11) 0.7301(13) 0.7609(8) 0.041(5) Uani 1 1 d . . . . . H88 H 0.1375 0.7444 0.7766 0.049 Uiso 1 1 calc R U . . . C89 C 0.1470(9) 0.6685(10) 0.7132(7) 0.033(4) Uani 1 1 d . . . . . H89 H 0.0930 0.6388 0.6975 0.039 Uiso 1 1 calc R U . . . C90 C 0.2024(10) 0.6518(10) 0.6893(8) 0.034(4) Uani 1 1 d . . . . . H90 H 0.1860 0.6127 0.6563 0.041 Uiso 1 1 calc R U . . . C91 C 0.2842(9) 0.6935(9) 0.7141(6) 0.019(3) Uani 1 1 d . . . . . H91 H 0.3205 0.6801 0.6982 0.023 Uiso 1 1 calc R U . . . C92 C 0.6981(8) 1.0398(10) 0.7944(6) 0.020(3) Uani 1 1 d . . . . . C93 C 0.7009(9) 1.0651(10) 0.8524(6) 0.022(3) Uani 1 1 d . . . . . C94 C 0.7053(10) 1.0173(10) 0.8805(7) 0.028(3) Uani 1 1 d . . . . . H94 H 0.7062 0.9689 0.8638 0.034 Uiso 1 1 calc R U . . . C95 C 0.7084(9) 1.0427(11) 0.9351(7) 0.033(4) Uani 1 1 d . . . . . H95 H 0.7094 1.0092 0.9536 0.039 Uiso 1 1 calc R U . . . C96 C 0.7101(10) 1.1138(11) 0.9608(7) 0.033(3) Uani 1 1 d . . . . . H96 H 0.7115 1.1290 0.9965 0.039 Uiso 1 1 calc R U . . . C97 C 0.7098(13) 1.1643(13) 0.9332(8) 0.047(5) Uani 1 1 d . . . . . H97 H 0.7133 1.2149 0.9505 0.056 Uiso 1 1 calc R U . . . C98 C 0.7040(10) 1.1387(10) 0.8796(7) 0.028(3) Uani 1 1 d . . . . . H98 H 0.7023 1.1721 0.8614 0.034 Uiso 1 1 calc R U . . . C99 C 0.7460(9) 1.1057(9) 0.7711(6) 0.020(3) Uani 1 1 d . . . . . C100 C 0.8222(10) 1.1785(10) 0.7983(8) 0.034(4) Uani 1 1 d . . . . . H100 H 0.8407 1.1840 0.8316 0.041 Uiso 1 1 calc R U . . . C101 C 0.8683(11) 1.2396(10) 0.7773(8) 0.035(3) Uani 1 1 d . . . . . H101 H 0.9180 1.2853 0.7961 0.042 Uiso 1 1 calc R U . . . C102 C 0.8431(10) 1.2349(11) 0.7296(7) 0.033(3) Uani 1 1 d . . . . . H102 H 0.8752 1.2770 0.7154 0.039 Uiso 1 1 calc R U . . . C103 C 0.7679(10) 1.1662(10) 0.7015(8) 0.035(3) Uani 1 1 d . . . . . H103 H 0.7492 1.1621 0.6687 0.042 Uiso 1 1 calc R U . . . C104 C 0.7234(9) 1.1059(11) 0.7232(7) 0.029(4) Uani 1 1 d . . . . . H104 H 0.6736 1.0610 0.7043 0.035 Uiso 1 1 calc R U . . . C105 C 0.4905(10) 0.9007(9) 0.6260(6) 0.025(4) Uani 1 1 d . . . . . C106 C 0.5440(9) 0.9664(9) 0.6018(6) 0.020(2) Uani 1 1 d . . . . . C107 C 0.6201(10) 0.9790(10) 0.5909(6) 0.029(3) Uani 1 1 d . . . . . H107 H 0.6382 0.9460 0.5985 0.034 Uiso 1 1 calc R U . . . C108 C 0.6683(10) 1.0410(12) 0.5688(7) 0.037(4) Uani 1 1 d . . . . . H108 H 0.7191 1.0501 0.5626 0.044 Uiso 1 1 calc R U . . . C109 C 0.6415(10) 1.0881(12) 0.5562(7) 0.034(4) Uani 1 1 d . . . . . H109 H 0.6746 1.1294 0.5418 0.041 Uiso 1 1 calc R U . . . C110 C 0.5666(11) 1.0756(11) 0.5643(7) 0.036(4) Uani 1 1 d . . . . . H110 H 0.5484 1.1073 0.5551 0.044 Uiso 1 1 calc R U . . . C111 C 0.5189(10) 1.0150(10) 0.5865(6) 0.029(3) Uani 1 1 d . . . . . H111 H 0.4677 1.0059 0.5915 0.034 Uiso 1 1 calc R U . . . C112 C 0.4037(9) 0.8662(9) 0.6152(6) 0.020(2) Uani 1 1 d . . . . . C113 C 0.3614(9) 0.8366(9) 0.5657(7) 0.027(4) Uani 1 1 d . . . . . H113 H 0.3897 0.8422 0.5381 0.033 Uiso 1 1 calc R U . . . C114 C 0.2778(11) 0.7986(12) 0.5563(8) 0.046(5) Uani 1 1 d . . . . . H114 H 0.2513 0.7796 0.5226 0.056 Uiso 1 1 calc R U . . . C115 C 0.2334(12) 0.7883(14) 0.5959(9) 0.049(5) Uani 1 1 d . . . . . H115 H 0.1773 0.7624 0.5896 0.059 Uiso 1 1 calc R U . . . C116 C 0.2764(11) 0.8188(11) 0.6466(7) 0.034(4) Uani 1 1 d . . . . . H116 H 0.2480 0.8138 0.6743 0.041 Uiso 1 1 calc R U . . . C117 C 0.3582(9) 0.8553(10) 0.6559(7) 0.027(4) Uani 1 1 d . . . . . H117 H 0.3846 0.8733 0.6895 0.033 Uiso 1 1 calc R U . . . C118 C 0.4070(9) 0.6076(8) 0.6291(6) 0.018(2) Uani 1 1 d . . . . . C119 C 0.3260(9) 0.5759(9) 0.5989(6) 0.024(2) Uani 1 1 d . . . . . C120 C 0.3139(11) 0.6282(11) 0.5792(6) 0.031(4) Uani 1 1 d . . . . . H120 H 0.3552 0.6835 0.5845 0.038 Uiso 1 1 calc R U . . . C121 C 0.2359(11) 0.5950(12) 0.5503(8) 0.046(5) Uani 1 1 d . . . . . H121 H 0.2258 0.6289 0.5368 0.055 Uiso 1 1 calc R U . . . C122 C 0.1767(11) 0.5135(13) 0.5427(7) 0.043(5) Uani 1 1 d . . . . . H122 H 0.1272 0.4921 0.5225 0.052 Uiso 1 1 calc R U . . . C123 C 0.1867(9) 0.4631(11) 0.5631(6) 0.029(4) Uani 1 1 d . . . . . H123 H 0.1439 0.4088 0.5587 0.035 Uiso 1 1 calc R U . . . C124 C 0.2646(10) 0.4936(10) 0.5920(7) 0.029(4) Uani 1 1 d . . . . . H124 H 0.2735 0.4591 0.6057 0.035 Uiso 1 1 calc R U . . . C125 C 0.4324(9) 0.5448(9) 0.6236(6) 0.024(2) Uani 1 1 d . . . . . C126 C 0.4238(9) 0.4882(10) 0.5743(7) 0.028(3) Uani 1 1 d . . . . . H126 H 0.4000 0.4876 0.5443 0.034 Uiso 1 1 calc R U . . . C127 C 0.4526(10) 0.4329(10) 0.5723(8) 0.034(4) Uani 1 1 d . . . . . H127 H 0.4473 0.3955 0.5404 0.041 Uiso 1 1 calc R U . . . C128 C 0.4885(9) 0.4332(11) 0.6168(9) 0.039(5) Uani 1 1 d . . . . . H128 H 0.5051 0.3951 0.6151 0.046 Uiso 1 1 calc R U . . . C129 C 0.4988(9) 0.4897(11) 0.6625(8) 0.032(4) Uani 1 1 d . . . . . H129 H 0.5253 0.4911 0.6916 0.039 Uiso 1 1 calc R U . . . C130 C 0.4720(9) 0.5469(10) 0.6689(7) 0.028(3) Uani 1 1 d . . . . . H130 H 0.4797 0.5844 0.7013 0.034 Uiso 1 1 calc R U . . . C131 C 0.6386(9) 0.7463(9) 0.7926(6) 0.024(3) Uani 1 1 d . . . . . C132 C 0.6665(10) 0.6865(10) 0.7706(6) 0.025(4) Uani 1 1 d . . . . . C133 C 0.6771(10) 0.6672(12) 0.7190(7) 0.034(3) Uani 1 1 d . . . . . H133 H 0.6656 0.6917 0.6978 0.041 Uiso 1 1 calc R U . . . C134 C 0.7036(9) 0.6143(10) 0.6985(7) 0.030(4) Uani 1 1 d . . . . . H134 H 0.7124 0.6049 0.6644 0.037 Uiso 1 1 calc R U . . . C135 C 0.7173(11) 0.5747(12) 0.7288(8) 0.040(3) Uani 1 1 d . . . . . H135 H 0.7344 0.5373 0.7148 0.048 Uiso 1 1 calc R U . . . C136 C 0.7060(17) 0.5897(16) 0.7795(9) 0.068(7) Uani 1 1 d . . . . . H136 H 0.7147 0.5621 0.7995 0.081 Uiso 1 1 calc R U . . . C137 C 0.6805(10) 0.6482(12) 0.8016(7) 0.034(3) Uani 1 1 d . . . . . H137 H 0.6736 0.6597 0.8361 0.041 Uiso 1 1 calc R U . . . C138 C 0.6601(9) 0.7895(10) 0.8501(6) 0.022(3) Uani 1 1 d . . . . . C139 C 0.6001(9) 0.7896(10) 0.8790(6) 0.023(3) Uani 1 1 d . . . . . H139 H 0.5478 0.7666 0.8621 0.027 Uiso 1 1 calc R U . . . C140 C 0.6181(10) 0.8239(10) 0.9327(7) 0.029(4) Uani 1 1 d . . . . . H140 H 0.5777 0.8219 0.9519 0.035 Uiso 1 1 calc R U . . . C141 C 0.6970(11) 0.8612(12) 0.9575(8) 0.040(3) Uani 1 1 d . . . . . H141 H 0.7103 0.8847 0.9934 0.048 Uiso 1 1 calc R U . . . C142 C 0.7549(11) 0.8626(12) 0.9282(6) 0.033(4) Uani 1 1 d . . . . . H142 H 0.8085 0.8900 0.9441 0.040 Uiso 1 1 calc R U . . . C143 C 0.7351(10) 0.8245(12) 0.8759(7) 0.037(5) Uani 1 1 d . . . . . H143 H 0.7749 0.8226 0.8574 0.044 Uiso 1 1 calc R U . . . C144 C 0.7020(8) 0.8191(9) 0.6242(6) 0.018(3) Uani 1 1 d . . . . . C145 C 0.7099(9) 0.7460(10) 0.5980(6) 0.022(2) Uani 1 1 d . . . . . C146 C 0.6449(9) 0.6650(10) 0.5871(6) 0.025(4) Uani 1 1 d . . . . . H146 H 0.5956 0.6564 0.5966 0.031 Uiso 1 1 calc R U . . . C147 C 0.6514(10) 0.5963(10) 0.5625(6) 0.027(4) Uani 1 1 d . . . . . H147 H 0.6070 0.5420 0.5554 0.032 Uiso 1 1 calc R U . . . C148 C 0.7260(11) 0.6093(12) 0.5483(7) 0.037(4) Uani 1 1 d . . . . . H148 H 0.7313 0.5637 0.5317 0.045 Uiso 1 1 calc R U . . . C149 C 0.7891(10) 0.6876(10) 0.5587(7) 0.029(4) Uani 1 1 d . . . . . H149 H 0.8384 0.6960 0.5493 0.034 Uiso 1 1 calc R U . . . C150 C 0.7827(10) 0.7553(9) 0.5828(6) 0.023(3) Uani 1 1 d . . . . . H150 H 0.8277 0.8091 0.5894 0.027 Uiso 1 1 calc R U . . . C151 C 0.7585(9) 0.9020(10) 0.6144(6) 0.022(2) Uani 1 1 d . . . . . C152 C 0.7702(10) 0.9012(11) 0.5642(7) 0.031(4) Uani 1 1 d . . . . . H152 H 0.7444 0.8506 0.5371 0.037 Uiso 1 1 calc R U . . . C153 C 0.8213(11) 0.9772(12) 0.5539(7) 0.034(4) Uani 1 1 d . . . . . H153 H 0.8279 0.9772 0.5201 0.040 Uiso 1 1 calc R U . . . C154 C 0.8614(10) 1.0515(10) 0.5945(8) 0.032(4) Uani 1 1 d . . . . . H154 H 0.8967 1.1016 0.5882 0.039 Uiso 1 1 calc R U . . . C155 C 0.8493(8) 1.0518(9) 0.6439(6) 0.021(3) Uani 1 1 d . . . . . H155 H 0.8754 1.1023 0.6711 0.025 Uiso 1 1 calc R U . . . C156 C 0.7974(9) 0.9756(10) 0.6543(7) 0.026(4) Uani 1 1 d . . . . . H156 H 0.7900 0.9759 0.6881 0.031 Uiso 1 1 calc R U . . . C157 C 0.5150(14) 0.3651(16) 0.7571(10) 0.064(6) Uiso 1 1 d . . . . . H15A H 0.4948 0.3524 0.7215 0.096 Uiso 1 1 calc R U . . . H15B H 0.5307 0.4219 0.7760 0.096 Uiso 1 1 calc R U . . . H15C H 0.4733 0.3273 0.7719 0.096 Uiso 1 1 calc R U . . . C158 C 0.5893(15) 0.3549(15) 0.7600(9) 0.061(6) Uiso 1 1 d . . . . . C159 C 0.5905(15) 0.2979(16) 0.7258(10) 0.064(6) Uiso 1 1 d . . . . . H159 H 0.5476 0.2658 0.6982 0.077 Uiso 1 1 calc R U . . . C160 C 0.652(2) 0.277(2) 0.7254(15) 0.113(12) Uiso 1 1 d . . . . . H160 H 0.6528 0.2383 0.6968 0.136 Uiso 1 1 calc R U . . . C161 C 0.7096(18) 0.3182(18) 0.7694(11) 0.080(8) Uiso 1 1 d . . . . . H161 H 0.7493 0.3048 0.7719 0.096 Uiso 1 1 calc R U . . . C162 C 0.7085(18) 0.3776(19) 0.8087(12) 0.082(8) Uiso 1 1 d . . . . . H162 H 0.7458 0.4035 0.8392 0.099 Uiso 1 1 calc R U . . . C163 C 0.6498(14) 0.4007(15) 0.8035(9) 0.059(6) Uiso 1 1 d . . . . . H163 H 0.6520 0.4457 0.8288 0.070 Uiso 1 1 calc R U . . . C164 C 0.862(3) 0.391(3) 0.6321(17) 0.151(17) Uiso 1 1 d . . . . . H16A H 0.8045 0.3670 0.6320 0.227 Uiso 1 1 calc R U . . . H16B H 0.8850 0.4470 0.6301 0.227 Uiso 1 1 calc R U . . . H16C H 0.8866 0.3933 0.6635 0.227 Uiso 1 1 calc R U . . . C165 C 0.876(2) 0.338(2) 0.5858(13) 0.096(10) Uiso 1 1 d . . . . . C166 C 0.853(2) 0.262(2) 0.5785(14) 0.105(11) Uiso 1 1 d . . . . . H166 H 0.8225 0.2339 0.6004 0.126 Uiso 1 1 calc R U . . . C167 C 0.8759(19) 0.221(2) 0.5354(12) 0.091(9) Uiso 1 1 d . . . . . H167 H 0.8599 0.1655 0.5307 0.110 Uiso 1 1 calc R U . . . C168 C 0.9172(19) 0.255(2) 0.5021(13) 0.092(9) Uiso 1 1 d . . . . . H168 H 0.9276 0.2260 0.4726 0.110 Uiso 1 1 calc R U . . . C169 C 0.9455(19) 0.346(2) 0.5167(13) 0.092(9) Uiso 1 1 d . . . . . H169 H 0.9805 0.3752 0.4966 0.111 Uiso 1 1 calc R U . . . C170 C 0.9276(17) 0.3892(19) 0.5540(11) 0.081(8) Uiso 1 1 d . . . . . H170 H 0.9448 0.4456 0.5603 0.097 Uiso 1 1 calc R U . . . C171 C 0.0490(12) 0.2428(12) 0.7422(8) 0.044(5) Uiso 1 1 d . . . . . H17A H 0.0072 0.1868 0.7224 0.067 Uiso 1 1 calc R U . . . H17B H 0.0376 0.2563 0.7768 0.067 Uiso 1 1 calc R U . . . H17C H 0.1003 0.2461 0.7437 0.067 Uiso 1 1 calc R U . . . C172 C 0.0519(11) 0.3020(11) 0.7179(7) 0.034(4) Uiso 1 1 d . . . . . C173 C 0.0422(12) 0.2817(13) 0.6645(8) 0.045(5) Uiso 1 1 d . . . . . H173 H 0.0307 0.2287 0.6444 0.054 Uiso 1 1 calc R U . . . C174 C 0.0494(13) 0.3400(14) 0.6399(9) 0.053(5) Uiso 1 1 d . . . . . H174 H 0.0441 0.3260 0.6040 0.063 Uiso 1 1 calc R U . . . C175 C 0.0639(13) 0.4154(14) 0.6689(9) 0.053(5) Uiso 1 1 d . . . . . H175 H 0.0661 0.4517 0.6517 0.064 Uiso 1 1 calc R U . . . C176 C 0.0756(13) 0.4428(14) 0.7212(8) 0.050(5) Uiso 1 1 d . . . . . H176 H 0.0880 0.4967 0.7400 0.060 Uiso 1 1 calc R U . . . C177 C 0.0677(11) 0.3830(11) 0.7460(7) 0.035(4) Uiso 1 1 d . . . . . H177 H 0.0731 0.3982 0.7819 0.042 Uiso 1 1 calc R U . . . C178 C 0.131(3) 0.718(3) 0.9028(17) 0.142(15) Uiso 1 1 d . . . . . H17D H 0.1406 0.7735 0.9135 0.213 Uiso 1 1 calc R U . . . H17E H 0.1759 0.7176 0.8873 0.213 Uiso 1 1 calc R U . . . H17F H 0.1262 0.6985 0.9324 0.213 Uiso 1 1 calc R U . . . C179 C 0.056(3) 0.661(3) 0.8648(17) 0.127(13) Uiso 1 1 d . . . . . C180 C 0.033(2) 0.577(2) 0.8367(14) 0.106(11) Uiso 1 1 d . . . . . H180 H 0.0638 0.5540 0.8410 0.127 Uiso 1 1 calc R U . . . C181 C -0.040(2) 0.531(2) 0.8020(13) 0.098(10) Uiso 1 1 d . . . . . H181 H -0.0560 0.4753 0.7855 0.117 Uiso 1 1 calc R U . . . C182 C -0.091(3) 0.551(3) 0.7883(17) 0.137(15) Uiso 1 1 d . . . . . H182 H -0.1391 0.5150 0.7648 0.165 Uiso 1 1 calc R U . . . C183 C -0.057(2) 0.644(2) 0.8178(14) 0.111(11) Uiso 1 1 d . . . . . H183 H -0.0854 0.6690 0.8117 0.133 Uiso 1 1 calc R U . . . C184 C 0.0112(16) 0.6908(17) 0.8518(10) 0.068(7) Uiso 1 1 d . . . . . H184 H 0.0291 0.7474 0.8676 0.082 Uiso 1 1 calc R U . . . C185 C 0.1437(13) 0.8914(13) 0.7312(8) 0.052(5) Uiso 1 1 d . . . . . H18A H 0.1867 0.8944 0.7125 0.078 Uiso 1 1 calc R U . . . H18B H 0.1542 0.8884 0.7648 0.078 Uiso 1 1 calc R U . . . H18C H 0.1406 0.9405 0.7350 0.078 Uiso 1 1 calc R U . . . C186 C 0.0675(13) 0.8170(13) 0.7029(8) 0.048(5) Uiso 1 1 d . . . . . C187 C 0.0076(13) 0.7716(13) 0.7289(9) 0.050(5) Uiso 1 1 d . . . . . H187 H 0.0188 0.7896 0.7649 0.060 Uiso 1 1 calc R U . . . C188 C -0.0642(19) 0.7047(19) 0.7059(12) 0.089(9) Uiso 1 1 d . . . . . H188 H -0.1038 0.6787 0.7249 0.106 Uiso 1 1 calc R U . . . C189 C -0.078(2) 0.674(2) 0.6501(12) 0.091(9) Uiso 1 1 d . . . . . H189 H -0.1264 0.6244 0.6328 0.109 Uiso 1 1 calc R U . . . C190 C -0.0199(18) 0.7181(19) 0.6207(12) 0.084(8) Uiso 1 1 d . . . . . H190 H -0.0288 0.7008 0.5847 0.100 Uiso 1 1 calc R U . . . C191 C 0.0505(15) 0.7882(16) 0.6506(10) 0.064(6) Uiso 1 1 d . . . . . H191 H 0.0901 0.8186 0.6330 0.076 Uiso 1 1 calc R U . . . C192 C 0.2768(11) 0.2763(11) -0.0240(7) 0.037(4) Uiso 1 1 d D . . . . H19A H 0.2700 0.2799 -0.0580 0.056 Uiso 1 1 calc R U . . . H19B H 0.2490 0.2183 -0.0256 0.056 Uiso 1 1 calc R U . . . H19C H 0.3334 0.3023 -0.0114 0.056 Uiso 1 1 calc R U . . . C193 C 0.2430(11) 0.3198(11) 0.0111(7) 0.034(4) Uiso 1 1 d D . . . . C194 C 0.1707(11) 0.2736(13) 0.0259(8) 0.046(5) Uiso 1 1 d D . . . . H194 H 0.1448 0.2153 0.0137 0.055 Uiso 1 1 calc R U . . . C195 C 0.1343(13) 0.3099(12) 0.0583(9) 0.057(6) Uiso 1 1 d D . . . . H195 H 0.0853 0.2771 0.0681 0.069 Uiso 1 1 calc R U . . . C196 C 0.1749(12) 0.3999(10) 0.0761(8) 0.049(5) Uiso 1 1 d D . . . . H196 H 0.1527 0.4268 0.0981 0.058 Uiso 1 1 calc R U . . . C197 C 0.2478(11) 0.4467(12) 0.0601(8) 0.047(5) Uiso 1 1 d D . . . . H197 H 0.2740 0.5051 0.0708 0.057 Uiso 1 1 calc R U . . . C198 C 0.2808(12) 0.4064(12) 0.0286(7) 0.039(4) Uiso 1 1 d . . . . . H198 H 0.3300 0.4382 0.0186 0.046 Uiso 1 1 calc R U . . . C203 C 0.5091(16) 0.7248(17) 0.5306(10) 0.071(7) Uiso 1 1 d . . . . . H20A H 0.5416 0.7850 0.5450 0.107 Uiso 1 1 calc R U . . . H20B H 0.5437 0.7023 0.5227 0.107 Uiso 1 1 calc R U . . . H20C H 0.4767 0.7022 0.5552 0.107 Uiso 1 1 calc R U . . . C204 C 0.4577(15) 0.7026(16) 0.4846(10) 0.064(6) Uiso 1 1 d . . . . . C205 C 0.4686(17) 0.7520(18) 0.4558(11) 0.074(7) Uiso 1 1 d . . . . . H205 H 0.5131 0.8066 0.4660 0.089 Uiso 1 1 calc R U . . . C206 C 0.414(2) 0.723(2) 0.4101(14) 0.108(11) Uiso 1 1 d . . . . . H206 H 0.4216 0.7588 0.3913 0.129 Uiso 1 1 calc R U . . . C207 C 0.347(2) 0.637(2) 0.3927(15) 0.114(12) Uiso 1 1 d . . . . . H207 H 0.3125 0.6164 0.3614 0.137 Uiso 1 1 calc R U . . . C208 C 0.3344(17) 0.5908(19) 0.4215(11) 0.077(8) Uiso 1 1 d . . . . . H208 H 0.2883 0.5373 0.4132 0.092 Uiso 1 1 calc R U . . . C209 C 0.3932(15) 0.6228(16) 0.4666(10) 0.064(6) Uiso 1 1 d . . . . . H209 H 0.3867 0.5864 0.4848 0.077 Uiso 1 1 calc R U . . . Fe1 Fe 0.23017(12) 0.16024(13) 0.73606(8) 0.0174(5) Uani 1 1 d . . . . . Fe2 Fe 0.15521(13) 0.13677(15) 0.81526(9) 0.0246(6) Uani 1 1 d . . . . . Fe3 Fe 0.26779(13) 0.28131(13) 0.81752(9) 0.0211(5) Uani 1 1 d . . . . . Fe4 Fe 0.29590(13) 0.16217(14) 0.81796(9) 0.0213(5) Uani 1 1 d . . . . . Fe5 Fe 0.46681(12) 0.79340(13) 0.69060(8) 0.0189(5) Uani 1 1 d . . . . . Fe6 Fe 0.57007(12) 0.85075(13) 0.77115(8) 0.0188(5) Uani 1 1 d . . . . . Fe7 Fe 0.61955(13) 0.89568(13) 0.69298(9) 0.0197(5) Uani 1 1 d . . . . . Fe8 Fe 0.56962(12) 0.74513(14) 0.69057(8) 0.0192(5) Uani 1 1 d . . . . . N1 N 0.1174(7) 0.0843(7) 0.7404(5) 0.020(3) Uani 1 1 d . . . . . N2 N 0.1711(8) 0.2459(9) 0.8494(5) 0.027(3) Uani 1 1 d . . . . . N3 N 0.2643(7) 0.2760(7) 0.7447(5) 0.019(3) Uani 1 1 d . . . . . N4 N 0.2063(7) 0.0909(9) 0.8480(5) 0.030(3) Uani 1 1 d . . . . . N5 N 0.3594(7) 0.2835(8) 0.8518(5) 0.020(2) Uani 1 1 d . . . . . N6 N 0.3079(7) 0.1259(8) 0.7459(5) 0.020(2) Uani 1 1 d . . . . . N7 N 0.4554(7) 0.8143(8) 0.7639(5) 0.021(3) Uani 1 1 d . . . . . N8 N 0.6505(7) 0.9608(8) 0.7659(5) 0.022(3) Uani 1 1 d . . . . . N9 N 0.5235(7) 0.8819(7) 0.6587(5) 0.019(3) Uani 1 1 d . . . . . N10 N 0.4576(8) 0.6846(8) 0.6574(5) 0.025(3) Uani 1 1 d . . . . . N11 N 0.6014(7) 0.7658(8) 0.7644(5) 0.020(3) Uani 1 1 d . . . . . N12 N 0.6532(7) 0.8172(8) 0.6566(5) 0.023(3) Uani 1 1 d . . . . . C301 C 0.025(2) 0.4708(17) 0.0348(11) 0.155(17) Uiso 1 1 d D . . . . H301 H 0.0507 0.4534 0.0527 0.185 Uiso 1 1 calc R U . . . C302 C 0.047(3) 0.5570(15) 0.0490(11) 0.23(3) Uiso 1 1 d D . . . . C303 C 0.040(3) 0.5876(11) 0.0081(15) 0.24(3) Uiso 1 1 d D . . . . H303 H 0.0752 0.6429 0.0094 0.289 Uiso 1 1 calc R U . . . C304 C 0.119(3) 0.616(3) 0.0888(17) 0.10(2) Uiso 0.5 1 d D . P . . H30A H 0.1270 0.5859 0.1091 0.151 Uiso 0.5 1 calc R U P . . H30B H 0.1118 0.6590 0.1110 0.151 Uiso 0.5 1 calc R U P . . H30C H 0.1655 0.6406 0.0725 0.151 Uiso 0.5 1 calc R U P . . 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 C1 0.023(8) 0.012(7) 0.037(9) 0.010(7) 0.005(7) 0.008(7) C2 0.020(8) 0.012(7) 0.026(8) 0.005(6) 0.007(7) 0.007(6) C3 0.014(6) 0.021(6) 0.043(7) 0.009(5) 0.001(5) 0.009(5) C4 0.024(9) 0.028(9) 0.037(10) 0.003(8) 0.017(8) 0.012(8) C5 0.023(9) 0.024(9) 0.036(10) -0.005(8) 0.006(8) 0.005(8) C6 0.006(7) 0.020(8) 0.030(9) 0.000(7) -0.002(6) -0.005(6) C7 0.014(6) 0.021(6) 0.043(7) 0.009(5) 0.001(5) 0.009(5) C8 0.015(8) 0.028(9) 0.027(9) 0.010(7) -0.006(7) 0.006(7) C9 0.022(9) 0.032(10) 0.043(11) 0.028(8) 0.006(8) 0.009(8) C10 0.036(11) 0.044(12) 0.039(12) 0.020(10) -0.004(9) -0.005(10) C11 0.018(9) 0.061(14) 0.032(11) 0.035(10) 0.009(8) 0.000(9) C12 0.026(9) 0.053(12) 0.026(9) 0.024(9) 0.006(7) 0.021(9) C13 0.016(8) 0.030(9) 0.033(10) 0.010(8) -0.005(7) 0.005(7) C14 0.014(5) 0.029(6) 0.032(6) 0.016(5) 0.008(5) 0.010(5) C15 0.007(7) 0.034(10) 0.030(9) 0.008(8) 0.007(7) -0.003(7) C16 0.027(9) 0.022(8) 0.035(10) 0.020(7) 0.011(7) 0.012(7) C17 0.048(11) 0.061(13) 0.031(10) 0.030(9) 0.021(9) 0.039(11) C18 0.023(9) 0.051(12) 0.034(10) 0.027(9) 0.008(8) 0.012(9) C19 0.018(9) 0.072(14) 0.033(10) 0.027(10) 0.017(8) 0.013(9) C20 0.020(9) 0.045(11) 0.036(10) 0.013(9) 0.005(8) 0.013(8) C21 0.009(8) 0.033(10) 0.046(11) 0.011(8) -0.001(7) 0.006(7) C22 0.011(8) 0.053(13) 0.050(12) 0.019(10) 0.012(8) 0.009(8) C23 0.046(12) 0.043(12) 0.067(15) 0.024(11) 0.021(11) 0.023(11) C24 0.035(11) 0.020(10) 0.069(15) -0.005(10) -0.005(10) 0.002(9) C25 0.036(11) 0.043(12) 0.079(16) 0.037(12) 0.025(11) 0.021(10) C26 0.009(8) 0.038(11) 0.070(14) 0.028(10) 0.001(8) 0.008(8) C27 0.023(8) 0.004(7) 0.027(9) -0.001(6) 0.005(7) 0.001(6) C28 0.010(7) 0.015(8) 0.028(9) 0.009(7) 0.004(6) 0.003(6) C29 0.013(7) 0.020(8) 0.033(9) 0.019(7) 0.007(7) 0.000(7) C30 0.031(9) 0.021(9) 0.025(9) -0.002(7) -0.007(7) 0.007(8) C31 0.033(7) 0.013(6) 0.028(7) -0.001(5) -0.002(5) 0.003(5) C32 0.047(12) 0.031(10) 0.062(13) 0.021(10) 0.013(10) 0.031(10) C33 0.015(8) 0.014(8) 0.031(9) 0.002(7) 0.000(7) 0.005(6) C34 0.023(8) 0.031(9) 0.021(8) 0.016(7) 0.003(6) 0.017(7) C35 0.017(8) 0.015(8) 0.028(9) 0.003(7) -0.001(7) 0.005(7) C36 0.051(11) 0.030(10) 0.023(9) 0.012(8) 0.014(8) 0.022(9) C37 0.033(7) 0.013(6) 0.028(7) -0.001(5) -0.002(5) 0.003(5) C38 0.012(8) 0.032(10) 0.050(12) 0.019(9) 0.002(7) 0.007(7) C39 0.025(8) 0.017(8) 0.033(9) 0.013(7) 0.007(7) 0.012(7) C40 0.014(5) 0.029(6) 0.032(6) 0.016(5) 0.008(5) 0.010(5) C41 0.017(8) 0.046(11) 0.025(9) 0.014(8) 0.007(7) 0.018(8) C42 0.018(8) 0.020(8) 0.027(9) 0.004(7) 0.003(7) 0.005(7) C43 0.017(8) 0.051(12) 0.031(10) 0.009(8) 0.003(7) 0.018(8) C44 0.042(11) 0.046(11) 0.028(10) 0.009(8) 0.007(8) 0.030(10) C45 0.028(9) 0.037(10) 0.032(10) -0.004(8) 0.005(7) 0.027(8) C46 0.033(9) 0.028(9) 0.023(9) 0.010(7) 0.011(7) 0.018(8) C47 0.021(8) 0.036(10) 0.038(10) 0.028(8) 0.015(7) 0.016(8) C48 0.023(9) 0.056(12) 0.016(8) 0.007(8) 0.004(7) 0.020(9) C49 0.032(11) 0.072(14) 0.053(12) 0.042(11) 0.033(10) 0.034(11) C50 0.034(11) 0.091(17) 0.043(12) 0.042(12) 0.019(9) 0.039(12) C51 0.024(9) 0.050(12) 0.040(11) 0.031(10) 0.006(8) 0.004(9) C52 0.028(10) 0.074(14) 0.038(11) 0.039(10) 0.014(8) 0.034(10) C53 0.017(8) 0.028(9) 0.030(9) 0.011(7) 0.015(7) 0.010(7) C54 0.011(7) 0.025(9) 0.019(8) 0.001(7) -0.001(6) 0.002(7) C55 0.029(9) 0.015(8) 0.024(9) -0.001(7) 0.001(7) 0.009(7) C56 0.024(9) 0.043(11) 0.036(10) 0.022(8) 0.014(7) 0.022(8) C57 0.050(12) 0.011(8) 0.035(10) 0.006(7) 0.012(9) 0.012(8) C58 0.022(9) 0.046(12) 0.040(11) 0.021(9) 0.003(8) 0.009(9) C59 0.021(9) 0.036(10) 0.048(11) 0.017(9) 0.006(8) 0.015(8) C60 0.011(7) 0.027(9) 0.025(8) 0.012(7) 0.006(6) 0.009(7) C61 0.015(8) 0.029(9) 0.037(10) -0.001(8) 0.001(7) 0.013(7) C62 0.031(10) 0.040(11) 0.036(10) 0.010(9) 0.002(8) 0.016(9) C63 0.030(10) 0.054(12) 0.050(12) 0.014(10) 0.007(9) 0.031(10) C64 0.036(10) 0.026(9) 0.046(11) 0.013(8) 0.014(9) 0.021(8) C65 0.018(8) 0.010(7) 0.032(9) 0.007(6) 0.006(7) 0.008(6) C66 0.016(8) 0.011(7) 0.026(8) 0.003(6) 0.016(6) 0.005(6) C67 0.020(8) 0.019(8) 0.026(9) 0.004(7) 0.006(7) 0.010(7) C68 0.008(7) 0.037(10) 0.040(10) 0.010(8) 0.012(7) 0.010(7) C69 0.029(9) 0.036(10) 0.029(10) -0.001(8) 0.003(8) 0.018(8) C70 0.041(10) 0.026(9) 0.024(9) 0.001(7) -0.006(8) 0.021(8) C71 0.029(9) 0.017(8) 0.022(8) 0.006(7) 0.011(7) 0.009(7) C72 0.034(9) 0.018(8) 0.023(9) 0.000(7) 0.011(7) 0.012(7) C73 0.017(8) 0.025(8) 0.037(9) 0.019(7) 0.013(7) 0.017(7) C74 0.039(10) 0.030(10) 0.045(11) 0.023(8) 0.017(9) 0.023(9) C75 0.035(10) 0.052(12) 0.040(11) 0.028(9) 0.014(8) 0.032(9) C76 0.044(11) 0.062(13) 0.028(10) 0.022(9) 0.021(8) 0.036(10) C77 0.042(11) 0.076(14) 0.026(10) 0.017(10) 0.021(8) 0.048(11) C78 0.011(7) 0.012(7) 0.033(9) 0.010(7) 0.005(6) 0.005(6) C79 0.020(6) 0.006(5) 0.019(5) 0.002(4) -0.005(4) 0.001(4) C80 0.017(8) 0.012(7) 0.040(9) 0.018(7) 0.015(7) 0.010(6) C81 0.016(8) 0.027(9) 0.033(10) 0.010(7) 0.016(7) 0.010(7) C82 0.021(9) 0.039(10) 0.027(9) 0.001(8) 0.005(7) 0.019(8) C83 0.024(9) 0.043(10) 0.025(9) 0.015(8) 0.011(7) 0.016(8) C84 0.052(12) 0.037(11) 0.038(11) 0.019(9) 0.017(9) 0.026(10) C85 0.031(10) 0.030(10) 0.025(9) -0.007(7) 0.007(7) 0.012(8) C86 0.012(7) 0.012(7) 0.033(9) 0.013(7) 0.005(6) 0.003(6) C87 0.026(9) 0.024(8) 0.018(8) 0.003(7) 0.007(7) 0.016(7) C88 0.039(11) 0.053(12) 0.051(12) 0.036(11) 0.028(10) 0.029(10) C89 0.010(8) 0.025(9) 0.047(11) 0.016(8) 0.004(7) -0.005(7) C90 0.021(9) 0.021(9) 0.052(12) 0.019(8) 0.007(8) 0.002(7) C91 0.014(7) 0.019(8) 0.017(8) 0.004(6) 0.005(6) 0.003(6) C92 0.007(7) 0.029(9) 0.032(9) 0.014(7) 0.007(6) 0.013(7) C93 0.013(7) 0.032(9) 0.021(8) 0.008(7) 0.011(6) 0.012(7) C94 0.029(6) 0.025(6) 0.044(8) 0.022(6) 0.014(6) 0.018(5) C95 0.015(8) 0.039(10) 0.036(10) 0.019(8) -0.004(7) 0.005(8) C96 0.027(7) 0.031(7) 0.045(8) 0.015(6) 0.015(6) 0.016(6) C97 0.071(15) 0.050(12) 0.039(11) 0.016(10) 0.024(10) 0.044(12) C98 0.029(6) 0.025(6) 0.044(8) 0.022(6) 0.014(6) 0.018(5) C99 0.016(8) 0.014(7) 0.036(9) 0.021(7) 0.008(7) 0.005(6) C100 0.025(9) 0.026(9) 0.055(12) 0.018(9) 0.015(8) 0.013(8) C101 0.027(7) 0.015(6) 0.056(9) 0.014(6) 0.013(6) 0.004(5) C102 0.027(7) 0.031(7) 0.045(8) 0.015(6) 0.015(6) 0.016(6) C103 0.027(7) 0.015(6) 0.056(9) 0.014(6) 0.013(6) 0.004(5) C104 0.013(8) 0.033(9) 0.044(11) 0.013(8) 0.015(7) 0.014(7) C105 0.032(9) 0.011(7) 0.035(9) 0.003(7) 0.010(7) 0.016(7) C106 0.019(6) 0.014(5) 0.025(6) 0.007(5) 0.001(5) 0.007(5) C107 0.029(6) 0.030(6) 0.029(6) 0.016(5) 0.011(5) 0.013(5) C108 0.022(9) 0.049(12) 0.045(11) 0.023(9) 0.009(8) 0.019(9) C109 0.019(9) 0.047(11) 0.032(10) 0.019(9) 0.010(7) 0.011(8) C110 0.042(11) 0.036(10) 0.036(10) 0.020(9) 0.008(8) 0.019(9) C111 0.029(6) 0.030(6) 0.029(6) 0.016(5) 0.011(5) 0.013(5) C112 0.019(6) 0.014(5) 0.025(6) 0.007(5) 0.001(5) 0.007(5) C113 0.021(8) 0.016(8) 0.036(10) 0.011(7) 0.002(7) 0.002(7) C114 0.029(10) 0.033(11) 0.059(13) 0.021(10) -0.012(9) 0.000(9) C115 0.025(10) 0.056(13) 0.065(15) 0.020(11) 0.009(10) 0.019(10) C116 0.035(10) 0.039(10) 0.047(11) 0.029(9) 0.026(9) 0.025(9) C117 0.018(8) 0.019(8) 0.052(11) 0.021(8) 0.016(8) 0.010(7) C118 0.020(6) 0.006(5) 0.019(5) 0.002(4) -0.005(4) 0.001(4) C119 0.022(6) 0.014(5) 0.032(6) 0.009(5) 0.006(5) 0.006(5) C120 0.036(10) 0.030(9) 0.030(9) 0.002(8) -0.004(8) 0.022(8) C121 0.021(10) 0.039(11) 0.058(13) 0.003(10) -0.011(9) 0.008(9) C122 0.021(9) 0.051(12) 0.039(11) 0.008(10) -0.016(8) 0.009(9) C123 0.018(8) 0.039(10) 0.016(8) 0.000(7) 0.005(6) 0.010(8) C124 0.024(9) 0.021(9) 0.032(9) 0.002(7) 0.000(7) 0.007(7) C125 0.022(6) 0.014(5) 0.032(6) 0.009(5) 0.006(5) 0.006(5) C126 0.017(6) 0.023(6) 0.043(7) 0.009(5) 0.001(5) 0.009(5) C127 0.028(9) 0.012(8) 0.064(13) 0.008(8) 0.022(9) 0.015(7) C128 0.012(8) 0.023(9) 0.089(16) 0.022(10) 0.014(9) 0.013(7) C129 0.012(8) 0.030(10) 0.060(12) 0.028(9) 0.014(8) 0.008(7) C130 0.017(6) 0.023(6) 0.043(7) 0.009(5) 0.001(5) 0.009(5) C131 0.025(8) 0.016(8) 0.023(8) 0.007(7) 0.000(7) 0.005(7) C132 0.029(9) 0.024(8) 0.015(8) -0.002(7) 0.003(7) 0.013(7) C133 0.033(7) 0.048(8) 0.033(7) 0.020(6) 0.018(6) 0.027(6) C134 0.005(7) 0.024(9) 0.046(11) -0.004(8) 0.004(7) 0.004(7) C135 0.042(8) 0.044(8) 0.049(8) 0.016(7) 0.011(6) 0.032(7) C136 0.12(2) 0.075(17) 0.061(15) 0.040(13) 0.046(15) 0.076(17) C137 0.033(7) 0.048(8) 0.033(7) 0.020(6) 0.018(6) 0.027(6) C138 0.027(9) 0.023(8) 0.023(8) 0.017(7) 0.013(7) 0.013(7) C139 0.018(8) 0.026(9) 0.028(9) 0.006(7) 0.006(7) 0.016(7) C140 0.033(10) 0.025(9) 0.035(10) 0.013(8) 0.014(8) 0.018(8) C141 0.042(8) 0.044(8) 0.049(8) 0.016(7) 0.011(6) 0.032(7) C142 0.029(9) 0.052(12) 0.025(9) 0.012(8) -0.005(7) 0.025(9) C143 0.020(9) 0.059(13) 0.050(12) 0.033(10) 0.011(8) 0.026(9) C144 0.007(7) 0.023(8) 0.026(8) 0.013(7) 0.009(6) 0.009(6) C145 0.015(5) 0.025(6) 0.021(6) 0.005(5) -0.005(4) 0.007(5) C146 0.020(8) 0.032(9) 0.021(8) 0.011(7) 0.004(7) 0.010(7) C147 0.035(10) 0.017(8) 0.020(8) 0.008(7) 0.010(7) 0.007(7) C148 0.045(11) 0.044(11) 0.033(10) 0.024(9) 0.021(9) 0.024(10) C149 0.027(9) 0.028(9) 0.036(10) 0.017(8) 0.011(7) 0.014(8) C150 0.032(9) 0.014(8) 0.022(8) 0.011(7) 0.005(7) 0.009(7) C151 0.015(5) 0.025(6) 0.021(6) 0.005(5) -0.005(4) 0.007(5) C152 0.022(9) 0.024(9) 0.046(11) 0.016(8) 0.000(8) 0.009(7) C153 0.038(10) 0.049(12) 0.032(10) 0.022(9) 0.011(8) 0.031(9) C154 0.025(9) 0.016(8) 0.061(13) 0.019(9) 0.011(8) 0.011(7) C155 0.013(7) 0.009(7) 0.031(9) -0.005(6) -0.010(6) 0.005(6) C156 0.023(8) 0.030(9) 0.032(9) 0.009(8) 0.010(7) 0.019(8) Fe1 0.0139(11) 0.0165(11) 0.0234(12) 0.0079(9) 0.0045(9) 0.0081(9) Fe2 0.0135(11) 0.0304(13) 0.0246(12) 0.0135(10) 0.0039(9) 0.0053(10) Fe3 0.0167(11) 0.0176(11) 0.0288(13) 0.0104(10) 0.0053(9) 0.0072(9) Fe4 0.0157(11) 0.0274(12) 0.0230(12) 0.0074(10) 0.0043(9) 0.0130(10) Fe5 0.0140(11) 0.0173(11) 0.0245(12) 0.0080(9) 0.0040(9) 0.0068(9) Fe6 0.0133(11) 0.0204(11) 0.0223(12) 0.0080(9) 0.0055(9) 0.0078(9) Fe7 0.0168(11) 0.0204(11) 0.0263(12) 0.0120(10) 0.0081(9) 0.0105(10) Fe8 0.0152(11) 0.0217(12) 0.0226(12) 0.0067(9) 0.0071(9) 0.0111(9) N1 0.008(6) 0.011(6) 0.029(7) 0.003(5) -0.004(5) -0.003(5) N2 0.022(7) 0.033(8) 0.032(8) 0.017(6) 0.001(6) 0.015(6) N3 0.015(6) 0.014(6) 0.026(7) 0.002(5) -0.001(5) 0.009(5) N4 0.011(7) 0.043(9) 0.028(8) 0.011(7) 0.006(6) 0.008(6) N5 0.014(4) 0.017(5) 0.026(5) 0.007(4) 0.003(4) 0.005(4) N6 0.014(4) 0.017(5) 0.026(5) 0.007(4) 0.003(4) 0.005(4) N7 0.016(7) 0.019(7) 0.021(7) 0.003(5) 0.003(5) 0.006(6) N8 0.020(7) 0.029(8) 0.024(7) 0.010(6) 0.013(6) 0.017(6) N9 0.024(7) 0.015(6) 0.020(7) 0.010(5) 0.008(5) 0.010(6) N10 0.025(7) 0.025(7) 0.027(7) 0.011(6) 0.011(6) 0.014(6) N11 0.013(6) 0.031(7) 0.024(7) 0.013(6) 0.011(5) 0.015(6) N12 0.015(6) 0.025(7) 0.018(7) 0.007(6) 0.001(5) 0.003(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C8 121.3(15) . . ? N1 C1 C2 122.7(14) . . ? C8 C1 C2 115.9(13) . . ? C7 C2 C3 118.8(15) . . ? C7 C2 C1 121.3(14) . . ? C3 C2 C1 119.6(14) . . ? C4 C3 C2 120.8(15) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 120.1(15) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C6 C5 C4 119.3(16) . . ? C6 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? C5 C6 C7 121.2(15) . . ? C5 C6 H6 119.4 . . ? C7 C6 H6 119.4 . . ? C2 C7 C6 119.7(14) . . ? C2 C7 H7 120.2 . . ? C6 C7 H7 120.2 . . ? C9 C8 C13 117.4(15) . . ? C9 C8 C1 124.3(16) . . ? C13 C8 C1 118.2(14) . . ? C8 C9 C10 123.3(19) . . ? C8 C9 H9 118.4 . . ? C10 C9 H9 118.4 . . ? C11 C10 C9 118.8(19) . . ? C11 C10 H10 120.6 . . ? C9 C10 H10 120.6 . . ? C10 C11 C12 122.0(17) . . ? C10 C11 H11 119.0 . . ? C12 C11 H11 119.0 . . ? C11 C12 C13 118.6(18) . . ? C11 C12 H12 120.7 . . ? C13 C12 H12 120.7 . . ? C8 C13 C12 119.9(16) . . ? C8 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? N2 C14 C15 119.2(15) . . ? N2 C14 C21 122.4(14) . . ? C15 C14 C21 118.3(14) . . ? C20 C15 C16 118.6(15) . . ? C20 C15 C14 121.5(16) . . ? C16 C15 C14 119.7(15) . . ? C15 C16 C17 122.3(15) . . ? C15 C16 H16 118.9 . . ? C17 C16 H16 118.9 . . ? C18 C17 C16 118.1(17) . . ? C18 C17 H17 121.0 . . ? C16 C17 H17 121.0 . . ? C19 C18 C17 120.5(17) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C20 121.5(18) . . ? C18 C19 H19 119.3 . . ? C20 C19 H19 119.3 . . ? C15 C20 C19 118.9(18) . . ? C15 C20 H20 120.5 . . ? C19 C20 H20 120.5 . . ? C22 C21 C26 121.1(18) . . ? C22 C21 C14 120.4(16) . . ? C26 C21 C14 118.4(17) . . ? C21 C22 C23 118.6(19) . . ? C21 C22 H22 120.7 . . ? C23 C22 H22 120.7 . . ? C24 C23 C22 122(2) . . ? C24 C23 H23 119.0 . . ? C22 C23 H23 119.0 . . ? C23 C24 C25 118.9(19) . . ? C23 C24 H24 120.6 . . ? C25 C24 H24 120.6 . . ? C26 C25 C24 119.9(19) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C25 C26 C21 120(2) . . ? C25 C26 H26 120.2 . . ? C21 C26 H26 120.2 . . ? N3 C27 C28 121.4(14) . . ? N3 C27 C34 121.6(13) . . ? C28 C27 C34 117.0(13) . . ? C33 C28 C29 118.3(14) . . ? C33 C28 C27 121.5(14) . . ? C29 C28 C27 120.2(14) . . ? C30 C29 C28 120.3(15) . . ? C30 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C29 C30 C31 120.4(16) . . ? C29 C30 H30 119.8 . . ? C31 C30 H30 119.8 . . ? C32 C31 C30 120.0(15) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C32 C33 120.6(16) . . ? C31 C32 H32 119.7 . . ? C33 C32 H32 119.7 . . ? C32 C33 C28 120.3(15) . . ? C32 C33 H33 119.8 . . ? C28 C33 H33 119.8 . . ? C35 C34 C39 120.8(14) . . ? C35 C34 C27 119.3(14) . . ? C39 C34 C27 119.9(13) . . ? C34 C35 C36 118.0(15) . . ? C34 C35 H35 121.0 . . ? C36 C35 H35 121.0 . . ? C37 C36 C35 120.8(16) . . ? C37 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C36 C37 C38 119.9(16) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C37 C38 C39 121.2(16) . . ? C37 C38 H38 119.4 . . ? C39 C38 H38 119.4 . . ? C38 C39 C34 119.2(15) . . ? C38 C39 H39 120.4 . . ? C34 C39 H39 120.4 . . ? N4 C40 C41 120.8(14) . . ? N4 C40 C47 119.5(14) . . ? C41 C40 C47 119.7(14) . . ? C42 C41 C46 116.7(15) . . ? C42 C41 C40 120.2(16) . . ? C46 C41 C40 123.1(15) . . ? C41 C42 C43 122.2(16) . . ? C41 C42 H42 118.9 . . ? C43 C42 H42 118.9 . . ? C44 C43 C42 119.5(17) . . ? C44 C43 H43 120.3 . . ? C42 C43 H43 120.3 . . ? C43 C44 C45 120.3(17) . . ? C43 C44 H44 119.8 . . ? C45 C44 H44 119.8 . . ? C46 C45 C44 118.6(17) . . ? C46 C45 H45 120.7 . . ? C44 C45 H45 120.7 . . ? C45 C46 C41 122.6(16) . . ? C45 C46 H46 118.7 . . ? C41 C46 H46 118.7 . . ? C52 C47 C48 117.6(15) . . ? C52 C47 C40 120.8(14) . . ? C48 C47 C40 121.5(15) . . ? C49 C48 C47 120.2(16) . . ? C49 C48 H48 119.9 . . ? C47 C48 H48 119.9 . . ? C48 C49 C50 121.6(18) . . ? C48 C49 H49 119.2 . . ? C50 C49 H49 119.2 . . ? C51 C50 C49 119.7(18) . . ? C51 C50 H50 120.2 . . ? C49 C50 H50 120.2 . . ? C50 C51 C52 119.7(18) . . ? C50 C51 H51 120.2 . . ? C52 C51 H51 120.2 . . ? C47 C52 C51 121.0(16) . . ? C47 C52 H52 119.5 . . ? C51 C52 H52 119.5 . . ? N5 C53 C54 121.5(14) . . ? N5 C53 C60 120.6(14) . . ? C54 C53 C60 117.7(13) . . ? C59 C54 C55 118.0(15) . . ? C59 C54 C53 123.5(14) . . ? C55 C54 C53 118.5(13) . . ? C56 C55 C54 120.2(15) . . ? C56 C55 H55 119.9 . . ? C54 C55 H55 119.9 . . ? C57 C56 C55 121.0(16) . . ? C57 C56 H56 119.5 . . ? C55 C56 H56 119.5 . . ? C58 C57 C56 118.0(16) . . ? C58 C57 H57 121.0 . . ? C56 C57 H57 121.0 . . ? C59 C58 C57 123.5(17) . . ? C59 C58 H58 118.3 . . ? C57 C58 H58 118.3 . . ? C58 C59 C54 119.3(16) . . ? C58 C59 H59 120.4 . . ? C54 C59 H59 120.4 . . ? C61 C60 C65 119.1(14) . . ? C61 C60 C53 120.6(14) . . ? C65 C60 C53 120.2(14) . . ? C60 C61 C62 120.1(15) . . ? C60 C61 H61 120.0 . . ? C62 C61 H61 120.0 . . ? C63 C62 C61 120.4(17) . . ? C63 C62 H62 119.8 . . ? C61 C62 H62 119.8 . . ? C62 C63 C64 120.7(16) . . ? C62 C63 H63 119.6 . . ? C64 C63 H63 119.6 . . ? C63 C64 C65 117.7(16) . . ? C63 C64 H64 121.1 . . ? C65 C64 H64 121.1 . . ? C60 C65 C64 122.0(15) . . ? C60 C65 H65 119.0 . . ? C64 C65 H65 119.0 . . ? N6 C66 C73 121.4(14) . . ? N6 C66 C67 119.3(14) . . ? C73 C66 C67 119.2(12) . . ? C68 C67 C72 116.0(15) . . ? C68 C67 C66 121.1(14) . . ? C72 C67 C66 122.7(14) . . ? C69 C68 C67 121.3(17) . . ? C69 C68 H68 119.4 . . ? C67 C68 H68 119.4 . . ? C70 C69 C68 122.3(17) . . ? C70 C69 H69 118.8 . . ? C68 C69 H69 118.8 . . ? C69 C70 C71 116.7(16) . . ? C69 C70 H70 121.6 . . ? C71 C70 H70 121.6 . . ? C72 C71 C70 122.6(15) . . ? C72 C71 H71 118.7 . . ? C70 C71 H71 118.7 . . ? C71 C72 C67 120.9(15) . . ? C71 C72 H72 119.5 . . ? C67 C72 H72 119.5 . . ? C74 C73 C78 117.9(15) . . ? C74 C73 C66 120.7(15) . . ? C78 C73 C66 121.4(13) . . ? C73 C74 C75 121.7(17) . . ? C73 C74 H74 119.2 . . ? C75 C74 H74 119.2 . . ? C76 C75 C74 121.4(17) . . ? C76 C75 H75 119.3 . . ? C74 C75 H75 119.3 . . ? C75 C76 C77 118.1(17) . . ? C75 C76 H76 120.9 . . ? C77 C76 H76 120.9 . . ? C76 C77 C78 122.3(17) . . ? C76 C77 H77 118.9 . . ? C78 C77 H77 118.9 . . ? C77 C78 C73 118.6(14) . . ? C77 C78 H78 120.7 . . ? C73 C78 H78 120.7 . . ? N7 C79 C86 123.8(13) . . ? N7 C79 C80 120.5(13) . . ? C86 C79 C80 115.6(13) . . ? C81 C80 C85 119.0(15) . . ? C81 C80 C79 120.3(13) . . ? C85 C80 C79 120.6(14) . . ? C82 C81 C80 121.1(15) . . ? C82 C81 H81 119.5 . . ? C80 C81 H81 119.5 . . ? C81 C82 C83 121.6(16) . . ? C81 C82 H82 119.2 . . ? C83 C82 H82 119.2 . . ? C82 C83 C84 117.3(16) . . ? C82 C83 H83 121.4 . . ? C84 C83 H83 121.4 . . ? C85 C84 C83 122.9(17) . . ? C85 C84 H84 118.5 . . ? C83 C84 H84 118.5 . . ? C84 C85 C80 118.2(16) . . ? C84 C85 H85 120.9 . . ? C80 C85 H85 120.9 . . ? C91 C86 C87 118.3(14) . . ? C91 C86 C79 118.6(13) . . ? C87 C86 C79 123.1(14) . . ? C88 C87 C86 121.9(15) . . ? C88 C87 H87 119.0 . . ? C86 C87 H87 119.0 . . ? C87 C88 C89 120.8(17) . . ? C87 C88 H88 119.6 . . ? C89 C88 H88 119.6 . . ? C90 C89 C88 118.6(16) . . ? C90 C89 H89 120.7 . . ? C88 C89 H89 120.7 . . ? C89 C90 C91 121.2(17) . . ? C89 C90 H90 119.4 . . ? C91 C90 H90 119.4 . . ? C86 C91 C90 119.0(15) . . ? C86 C91 H91 120.5 . . ? C90 C91 H91 120.5 . . ? N8 C92 C99 121.6(14) . . ? N8 C92 C93 119.8(13) . . ? C99 C92 C93 118.5(14) . . ? C98 C93 C94 117.8(15) . . ? C98 C93 C92 121.7(14) . . ? C94 C93 C92 120.4(14) . . ? C93 C94 C95 119.4(15) . . ? C93 C94 H94 120.3 . . ? C95 C94 H94 120.3 . . ? C96 C95 C94 121.9(17) . . ? C96 C95 H95 119.1 . . ? C94 C95 H95 119.1 . . ? C95 C96 C97 119.0(18) . . ? C95 C96 H96 120.5 . . ? C97 C96 H96 120.5 . . ? C96 C97 C98 119.6(17) . . ? C96 C97 H97 120.2 . . ? C98 C97 H97 120.2 . . ? C93 C98 C97 122.2(16) . . ? C93 C98 H98 118.9 . . ? C97 C98 H98 118.9 . . ? C104 C99 C100 113.7(14) . . ? C104 C99 C92 125.2(14) . . ? C100 C99 C92 121.1(14) . . ? C101 C100 C99 122.3(18) . . ? C101 C100 H100 118.9 . . ? C99 C100 H100 118.9 . . ? C102 C101 C100 120.8(18) . . ? C102 C101 H101 119.6 . . ? C100 C101 H101 119.6 . . ? C101 C102 C103 119.5(17) . . ? C101 C102 H102 120.3 . . ? C103 C102 H102 120.3 . . ? C104 C103 C102 118.5(18) . . ? C104 C103 H103 120.8 . . ? C102 C103 H103 120.8 . . ? C103 C104 C99 125.2(17) . . ? C103 C104 H104 117.4 . . ? C99 C104 H104 117.4 . . ? N9 C105 C112 122.8(14) . . ? N9 C105 C106 119.8(14) . . ? C112 C105 C106 117.1(13) . . ? C111 C106 C107 116.6(14) . . ? C111 C106 C105 121.7(14) . . ? C107 C106 C105 121.6(13) . . ? C108 C107 C106 120.0(15) . . ? C108 C107 H107 120.0 . . ? C106 C107 H107 120.0 . . ? C109 C108 C107 120.5(16) . . ? C109 C108 H108 119.7 . . ? C107 C108 H108 119.7 . . ? C108 C109 C110 121.2(17) . . ? C108 C109 H109 119.4 . . ? C110 C109 H109 119.4 . . ? C109 C110 C111 118.6(17) . . ? C109 C110 H110 120.7 . . ? C111 C110 H110 120.7 . . ? C110 C111 C106 122.9(16) . . ? C110 C111 H111 118.5 . . ? C106 C111 H111 118.5 . . ? C113 C112 C117 117.3(15) . . ? C113 C112 C105 123.0(15) . . ? C117 C112 C105 119.5(14) . . ? C112 C113 C114 121.6(17) . . ? C112 C113 H113 119.2 . . ? C114 C113 H113 119.2 . . ? C115 C114 C113 121.2(19) . . ? C115 C114 H114 119.4 . . ? C113 C114 H114 119.4 . . ? C114 C115 C116 117.4(17) . . ? C114 C115 H115 121.3 . . ? C116 C115 H115 121.3 . . ? C117 C116 C115 121.5(17) . . ? C117 C116 H116 119.2 . . ? C115 C116 H116 119.2 . . ? C116 C117 C112 121.0(17) . . ? C116 C117 H117 119.5 . . ? C112 C117 H117 119.5 . . ? N10 C118 C125 117.7(13) . . ? N10 C118 C119 125.9(13) . . ? C125 C118 C119 116.3(12) . . ? C120 C119 C124 121.7(16) . . ? C120 C119 C118 120.1(14) . . ? C124 C119 C118 118.2(14) . . ? C119 C120 C121 118.2(17) . . ? C119 C120 H120 120.9 . . ? C121 C120 H120 120.9 . . ? C122 C121 C120 119.7(19) . . ? C122 C121 H121 120.2 . . ? C120 C121 H121 120.2 . . ? C123 C122 C121 122.7(17) . . ? C123 C122 H122 118.6 . . ? C121 C122 H122 118.6 . . ? C122 C123 C124 119.4(16) . . ? C122 C123 H123 120.3 . . ? C124 C123 H123 120.3 . . ? C119 C124 C123 118.3(16) . . ? C119 C124 H124 120.9 . . ? C123 C124 H124 120.9 . . ? C126 C125 C130 120.0(14) . . ? C126 C125 C118 121.7(14) . . ? C130 C125 C118 118.2(14) . . ? C127 C126 C125 118.1(16) . . ? C127 C126 H126 121.0 . . ? C125 C126 H126 121.0 . . ? C128 C127 C126 121.6(17) . . ? C128 C127 H127 119.2 . . ? C126 C127 H127 119.2 . . ? C129 C128 C127 118.8(15) . . ? C129 C128 H128 120.6 . . ? C127 C128 H128 120.6 . . ? C128 C129 C130 124.2(17) . . ? C128 C129 H129 117.9 . . ? C130 C129 H129 117.9 . . ? C129 C130 C125 117.2(16) . . ? C129 C130 H130 121.4 . . ? C125 C130 H130 121.4 . . ? N11 C131 C132 123.3(14) . . ? N11 C131 C138 119.3(14) . . ? C132 C131 C138 117.3(13) . . ? C137 C132 C133 118.9(16) . . ? C137 C132 C131 119.3(14) . . ? C133 C132 C131 121.8(15) . . ? C134 C133 C132 122.8(17) . . ? C134 C133 H133 118.6 . . ? C132 C133 H133 118.6 . . ? C133 C134 C135 119.2(17) . . ? C133 C134 H134 120.4 . . ? C135 C134 H134 120.4 . . ? C136 C135 C134 120.6(18) . . ? C136 C135 H135 119.7 . . ? C134 C135 H135 119.7 . . ? C135 C136 C137 120.0(19) . . ? C135 C136 H136 120.0 . . ? C137 C136 H136 120.0 . . ? C132 C137 C136 118.5(17) . . ? C132 C137 H137 120.8 . . ? C136 C137 H137 120.8 . . ? C143 C138 C139 117.9(15) . . ? C143 C138 C131 122.0(15) . . ? C139 C138 C131 120.0(14) . . ? C140 C139 C138 120.4(15) . . ? C140 C139 H139 119.8 . . ? C138 C139 H139 119.8 . . ? C141 C140 C139 119.4(16) . . ? C141 C140 H140 120.3 . . ? C139 C140 H140 120.3 . . ? C142 C141 C140 118.9(18) . . ? C142 C141 H141 120.6 . . ? C140 C141 H141 120.6 . . ? C143 C142 C141 120.8(17) . . ? C143 C142 H142 119.6 . . ? C141 C142 H142 119.6 . . ? C138 C143 C142 122.4(16) . . ? C138 C143 H143 118.8 . . ? C142 C143 H143 118.8 . . ? N12 C144 C145 123.4(14) . . ? N12 C144 C151 118.7(13) . . ? C145 C144 C151 117.8(12) . . ? C146 C145 C150 117.0(15) . . ? C146 C145 C144 120.8(14) . . ? C150 C145 C144 122.2(13) . . ? C145 C146 C147 121.4(15) . . ? C145 C146 H146 119.3 . . ? C147 C146 H146 119.3 . . ? C146 C147 C148 119.2(15) . . ? C146 C147 H147 120.4 . . ? C148 C147 H147 120.4 . . ? C149 C148 C147 119.7(17) . . ? C149 C148 H148 120.2 . . ? C147 C148 H148 120.2 . . ? C148 C149 C150 121.2(16) . . ? C148 C149 H149 119.4 . . ? C150 C149 H149 119.4 . . ? C149 C150 C145 121.6(15) . . ? C149 C150 H150 119.2 . . ? C145 C150 H150 119.2 . . ? C156 C151 C152 120.4(15) . . ? C156 C151 C144 120.7(14) . . ? C152 C151 C144 118.9(14) . . ? C151 C152 C153 120.0(16) . . ? C151 C152 H152 120.0 . . ? C153 C152 H152 120.0 . . ? C154 C153 C152 119.5(16) . . ? C154 C153 H153 120.2 . . ? C152 C153 H153 120.2 . . ? C155 C154 C153 120.0(15) . . ? C155 C154 H154 120.0 . . ? C153 C154 H154 120.0 . . ? C154 C155 C156 120.6(14) . . ? C154 C155 H155 119.7 . . ? C156 C155 H155 119.7 . . ? C151 C156 C155 119.5(15) . . ? C151 C156 H156 120.3 . . ? C155 C156 H156 120.3 . . ? C158 C157 H15A 109.5 . . ? C158 C157 H15B 109.5 . . ? H15A C157 H15B 109.5 . . ? C158 C157 H15C 109.5 . . ? H15A C157 H15C 109.5 . . ? H15B C157 H15C 109.5 . . ? C159 C158 C163 119(2) . . ? C159 C158 C157 119(2) . . ? C163 C158 C157 121(2) . . ? C158 C159 C160 126(3) . . ? C158 C159 H159 117.2 . . ? C160 C159 H159 117.2 . . ? C161 C160 C159 117(3) . . ? C161 C160 H160 121.7 . . ? C159 C160 H160 121.7 . . ? C162 C161 C160 120(3) . . ? C162 C161 H161 120.1 . . ? C160 C161 H161 120.1 . . ? C161 C162 C163 120(3) . . ? C161 C162 H162 120.1 . . ? C163 C162 H162 120.1 . . ? C158 C163 C162 119(2) . . ? C158 C163 H163 120.6 . . ? C162 C163 H163 120.6 . . ? C165 C164 H16A 109.5 . . ? C165 C164 H16B 109.5 . . ? H16A C164 H16B 109.5 . . ? C165 C164 H16C 109.5 . . ? H16A C164 H16C 109.5 . . ? H16B C164 H16C 109.5 . . ? C166 C165 C170 125(4) . . ? C166 C165 C164 124(4) . . ? C170 C165 C164 111(3) . . ? C165 C166 C167 118(4) . . ? C165 C166 H166 121.1 . . ? C167 C166 H166 121.1 . . ? C168 C167 C166 125(3) . . ? C168 C167 H167 117.3 . . ? C166 C167 H167 117.3 . . ? C167 C168 C169 112(3) . . ? C167 C168 H168 124.0 . . ? C169 C168 H168 124.0 . . ? C170 C169 C168 128(3) . . ? C170 C169 H169 116.1 . . ? C168 C169 H169 116.1 . . ? C169 C170 C165 112(3) . . ? C169 C170 H170 124.2 . . ? C165 C170 H170 124.2 . . ? C172 C171 H17A 109.5 . . ? C172 C171 H17B 109.5 . . ? H17A C171 H17B 109.5 . . ? C172 C171 H17C 109.5 . . ? H17A C171 H17C 109.5 . . ? H17B C171 H17C 109.5 . . ? C173 C172 C177 116.2(17) . . ? C173 C172 C171 120.1(17) . . ? C177 C172 C171 123.6(17) . . ? C172 C173 C174 121(2) . . ? C172 C173 H173 119.3 . . ? C174 C173 H173 119.3 . . ? C175 C174 C173 119(2) . . ? C175 C174 H174 120.4 . . ? C173 C174 H174 120.4 . . ? C174 C175 C176 125(2) . . ? C174 C175 H175 117.6 . . ? C176 C175 H175 117.6 . . ? C175 C176 C177 116(2) . . ? C175 C176 H176 122.2 . . ? C177 C176 H176 122.2 . . ? C172 C177 C176 122.8(18) . . ? C172 C177 H177 118.6 . . ? C176 C177 H177 118.6 . . ? C179 C178 H17D 109.5 . . ? C179 C178 H17E 109.5 . . ? H17D C178 H17E 109.5 . . ? C179 C178 H17F 109.5 . . ? H17D C178 H17F 109.5 . . ? H17E C178 H17F 109.5 . . ? C184 C179 C180 117(4) . . ? C184 C179 C178 120(4) . . ? C180 C179 C178 122(4) . . ? C181 C180 C179 115(4) . . ? C181 C180 H180 122.3 . . ? C179 C180 H180 122.3 . . ? C182 C181 C180 133(4) . . ? C182 C181 H181 113.7 . . ? C180 C181 H181 113.7 . . ? C181 C182 C183 108(4) . . ? C181 C182 H182 126.1 . . ? C183 C182 H182 126.1 . . ? C184 C183 C182 123(4) . . ? C184 C183 H183 118.7 . . ? C182 C183 H183 118.7 . . ? C183 C184 C179 124(4) . . ? C183 C184 H184 118.1 . . ? C179 C184 H184 118.1 . . ? C186 C185 H18A 109.5 . . ? C186 C185 H18B 109.5 . . ? H18A C185 H18B 109.5 . . ? C186 C185 H18C 109.5 . . ? H18A C185 H18C 109.5 . . ? H18B C185 H18C 109.5 . . ? C191 C186 C187 117(2) . . ? C191 C186 C185 122(2) . . ? C187 C186 C185 121(2) . . ? C188 C187 C186 125(2) . . ? C188 C187 H187 117.7 . . ? C186 C187 H187 117.7 . . ? C187 C188 C189 117(3) . . ? C187 C188 H188 121.5 . . ? C189 C188 H188 121.5 . . ? C190 C189 C188 121(3) . . ? C190 C189 H189 119.3 . . ? C188 C189 H189 119.3 . . ? C191 C190 C189 114(3) . . ? C191 C190 H190 122.9 . . ? C189 C190 H190 122.9 . . ? C186 C191 C190 126(3) . . ? C186 C191 H191 116.9 . . ? C190 C191 H191 116.9 . . ? C193 C192 H19A 109.5 . . ? C193 C192 H19B 109.5 . . ? H19A C192 H19B 109.5 . . ? C193 C192 H19C 109.5 . . ? H19A C192 H19C 109.5 . . ? H19B C192 H19C 109.5 . . ? C194 C193 C198 118.6(16) . . ? C194 C193 C192 119.3(16) . . ? C198 C193 C192 122.0(17) . . ? C193 C194 C195 123(2) . . ? C193 C194 H194 118.6 . . ? C195 C194 H194 118.6 . . ? C194 C195 C196 117(2) . . ? C194 C195 H195 121.3 . . ? C196 C195 H195 121.3 . . ? C197 C196 C195 119.5(18) . . ? C197 C196 H196 120.2 . . ? C195 C196 H196 120.2 . . ? C198 C197 C196 119.7(16) . . ? C198 C197 H197 120.2 . . ? C196 C197 H197 120.2 . . ? C197 C198 C193 121.9(18) . . ? C197 C198 H198 119.1 . . ? C193 C198 H198 119.1 . . ? C204 C203 H20A 109.5 . . ? C204 C203 H20B 109.5 . . ? H20A C203 H20B 109.5 . . ? C204 C203 H20C 109.5 . . ? H20A C203 H20C 109.5 . . ? H20B C203 H20C 109.5 . . ? C205 C204 C209 116(3) . . ? C205 C204 C203 126(3) . . ? C209 C204 C203 117(2) . . ? C204 C205 C206 121(3) . . ? C204 C205 H205 119.4 . . ? C206 C205 H205 119.4 . . ? C205 C206 C207 120(3) . . ? C205 C206 H206 120.0 . . ? C207 C206 H206 120.0 . . ? C208 C207 C206 119(4) . . ? C208 C207 H207 120.7 . . ? C206 C207 H207 120.7 . . ? C207 C208 C209 119(3) . . ? C207 C208 H208 120.6 . . ? C209 C208 H208 120.6 . . ? C204 C209 C208 125(3) . . ? C204 C209 H209 117.7 . . ? C208 C209 H209 117.7 . . ? N3 Fe1 N1 117.8(5) . . ? N3 Fe1 N6 122.1(5) . . ? N1 Fe1 N6 117.1(5) . . ? N3 Fe1 Fe3 49.9(4) . . ? N1 Fe1 Fe3 100.0(4) . . ? N6 Fe1 Fe3 103.5(4) . . ? N3 Fe1 Fe4 106.1(4) . . ? N1 Fe1 Fe4 97.8(4) . . ? N6 Fe1 Fe4 49.1(4) . . ? Fe3 Fe1 Fe4 62.31(9) . . ? N3 Fe1 Fe2 101.4(4) . . ? N1 Fe1 Fe2 48.1(4) . . ? N6 Fe1 Fe2 101.3(4) . . ? Fe3 Fe1 Fe2 58.94(8) . . ? Fe4 Fe1 Fe2 58.05(8) . . ? N2 Fe2 N1 120.2(5) . . ? N2 Fe2 N4 121.0(6) . . ? N1 Fe2 N4 116.3(6) . . ? N2 Fe2 Fe4 104.1(4) . . ? N1 Fe2 Fe4 99.1(4) . . ? N4 Fe2 Fe4 50.0(4) . . ? N2 Fe2 Fe3 49.4(4) . . ? N1 Fe2 Fe3 99.8(4) . . ? N4 Fe2 Fe3 106.1(4) . . ? Fe4 Fe2 Fe3 62.79(9) . . ? N2 Fe2 Fe1 102.1(4) . . ? N1 Fe2 Fe1 48.0(3) . . ? N4 Fe2 Fe1 102.5(4) . . ? Fe4 Fe2 Fe1 59.58(8) . . ? Fe3 Fe2 Fe1 58.73(8) . . ? N2 Fe3 N3 121.8(5) . . ? N2 Fe3 N5 116.5(5) . . ? N3 Fe3 N5 118.2(5) . . ? N2 Fe3 Fe1 104.9(4) . . ? N3 Fe3 Fe1 49.2(3) . . ? N5 Fe3 Fe1 98.5(4) . . ? N2 Fe3 Fe2 48.8(4) . . ? N3 Fe3 Fe2 103.9(4) . . ? N5 Fe3 Fe2 99.0(4) . . ? Fe1 Fe3 Fe2 62.34(9) . . ? N2 Fe3 Fe4 99.4(4) . . ? N3 Fe3 Fe4 102.8(4) . . ? N5 Fe3 Fe4 47.7(4) . . ? Fe1 Fe3 Fe4 59.25(8) . . ? Fe2 Fe3 Fe4 58.14(8) . . ? N6 Fe4 N5 114.3(5) . . ? N6 Fe4 N4 123.1(6) . . ? N5 Fe4 N4 120.3(6) . . ? N6 Fe4 Fe2 105.7(4) . . ? N5 Fe4 Fe2 100.6(4) . . ? N4 Fe4 Fe2 50.5(4) . . ? N6 Fe4 Fe1 49.7(4) . . ? N5 Fe4 Fe1 98.4(4) . . ? N4 Fe4 Fe1 105.5(4) . . ? Fe2 Fe4 Fe1 62.38(8) . . ? N6 Fe4 Fe3 100.5(4) . . ? N5 Fe4 Fe3 48.5(4) . . ? N4 Fe4 Fe3 103.1(4) . . ? Fe2 Fe4 Fe3 59.07(8) . . ? Fe1 Fe4 Fe3 58.44(8) . . ? N7 Fe5 N9 124.2(5) . . ? N7 Fe5 N10 113.8(5) . . ? N9 Fe5 N10 117.8(5) . . ? N7 Fe5 Fe6 49.3(4) . . ? N9 Fe5 Fe6 100.4(4) . . ? N10 Fe5 Fe6 100.7(4) . . ? N7 Fe5 Fe8 99.3(4) . . ? N9 Fe5 Fe8 99.5(4) . . ? N10 Fe5 Fe8 48.1(4) . . ? Fe6 Fe5 Fe8 59.71(8) . . ? N7 Fe5 Fe7 103.7(4) . . ? N9 Fe5 Fe7 47.8(4) . . ? N10 Fe5 Fe7 100.7(4) . . ? Fe6 Fe5 Fe7 59.00(8) . . ? Fe8 Fe5 Fe7 59.14(8) . . ? N7 Fe6 N8 120.2(5) . . ? N7 Fe6 N11 119.0(5) . . ? N8 Fe6 N11 118.7(5) . . ? N7 Fe6 Fe7 106.3(4) . . ? N8 Fe6 Fe7 49.2(4) . . ? N11 Fe6 Fe7 99.8(4) . . ? N7 Fe6 Fe5 49.6(4) . . ? N8 Fe6 Fe5 100.7(4) . . ? N11 Fe6 Fe5 105.2(4) . . ? Fe7 Fe6 Fe5 61.55(8) . . ? N7 Fe6 Fe8 100.5(4) . . ? N8 Fe6 Fe8 104.5(4) . . ? N11 Fe6 Fe8 49.6(4) . . ? Fe7 Fe6 Fe8 60.38(8) . . ? Fe5 Fe6 Fe8 60.94(8) . . ? N9 Fe7 N8 114.8(5) . . ? N9 Fe7 N12 115.8(5) . . ? N8 Fe7 N12 126.7(5) . . ? N9 Fe7 Fe6 101.5(4) . . ? N8 Fe7 Fe6 49.9(4) . . ? N12 Fe7 Fe6 103.9(4) . . ? N9 Fe7 Fe8 101.1(4) . . ? N8 Fe7 Fe8 105.1(4) . . ? N12 Fe7 Fe8 49.6(4) . . ? Fe6 Fe7 Fe8 60.23(8) . . ? N9 Fe7 Fe5 48.6(4) . . ? N8 Fe7 Fe5 99.5(4) . . ? N12 Fe7 Fe5 101.4(4) . . ? Fe6 Fe7 Fe5 59.45(8) . . ? Fe8 Fe7 Fe5 60.19(8) . . ? N10 Fe8 N12 118.1(5) . . ? N10 Fe8 N11 122.7(5) . . ? N12 Fe8 N11 116.5(5) . . ? N10 Fe8 Fe6 101.2(4) . . ? N12 Fe8 Fe6 103.1(4) . . ? N11 Fe8 Fe6 50.0(4) . . ? N10 Fe8 Fe7 102.9(4) . . ? N12 Fe8 Fe7 49.5(4) . . ? N11 Fe8 Fe7 99.4(4) . . ? Fe6 Fe8 Fe7 59.39(8) . . ? N10 Fe8 Fe5 49.1(4) . . ? N12 Fe8 Fe5 101.7(4) . . ? N11 Fe8 Fe5 104.2(3) . . ? Fe6 Fe8 Fe5 59.35(8) . . ? Fe7 Fe8 Fe5 60.67(8) . . ? C1 N1 Fe1 138.0(12) . . ? C1 N1 Fe2 138.0(11) . . ? Fe1 N1 Fe2 83.9(5) . . ? C14 N2 Fe2 137.1(12) . . ? C14 N2 Fe3 140.9(12) . . ? Fe2 N2 Fe3 81.8(5) . . ? C27 N3 Fe1 138.2(11) . . ? C27 N3 Fe3 140.5(10) . . ? Fe1 N3 Fe3 80.9(5) . . ? C40 N4 Fe4 136.0(11) . . ? C40 N4 Fe2 144.5(11) . . ? Fe4 N4 Fe2 79.5(5) . . ? C53 N5 Fe4 141.8(11) . . ? C53 N5 Fe3 134.1(11) . . ? Fe4 N5 Fe3 83.9(5) . . ? C66 N6 Fe4 144.1(11) . . ? C66 N6 Fe1 134.6(11) . . ? Fe4 N6 Fe1 81.2(5) . . ? C79 N7 Fe6 143.7(11) . . ? C79 N7 Fe5 134.5(11) . . ? Fe6 N7 Fe5 81.1(5) . . ? C92 N8 Fe7 137.4(11) . . ? C92 N8 Fe6 141.5(11) . . ? Fe7 N8 Fe6 80.9(5) . . ? C105 N9 Fe7 149.1(11) . . ? C105 N9 Fe5 126.9(11) . . ? Fe7 N9 Fe5 83.6(5) . . ? C118 N10 Fe8 134.3(11) . . ? C118 N10 Fe5 142.9(11) . . ? Fe8 N10 Fe5 82.8(5) . . ? C131 N11 Fe8 139.1(11) . . ? C131 N11 Fe6 139.2(11) . . ? Fe8 N11 Fe6 80.4(5) . . ? C144 N12 Fe7 134.6(11) . . ? C144 N12 Fe8 144.2(11) . . ? Fe7 N12 Fe8 80.9(5) . . ? C302 C301 C303 117.2(16) . 2_565 ? C302 C301 H301 121.4 . . ? C303 C301 H301 121.4 2_565 . ? C301 C302 C303 117.2(17) . . ? C301 C302 C304 115(2) . . ? C303 C302 C304 115(2) . . ? C301 C303 C302 117.0(16) 2_565 . ? C301 C303 H303 121.5 2_565 . ? C302 C303 H303 121.5 . . ? C302 C304 H30A 109.5 . . ? C302 C304 H30B 109.5 . . ? H30A C304 H30B 109.5 . . ? C302 C304 H30C 109.5 . . ? H30A C304 H30C 109.5 . . ? H30B C304 H30C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.29(2) . ? C1 C8 1.50(2) . ? C1 C2 1.50(2) . ? C2 C7 1.36(2) . ? C2 C3 1.43(2) . ? C3 C4 1.38(2) . ? C3 H3 0.9300 . ? C4 C5 1.39(3) . ? C4 H4 0.9300 . ? C5 C6 1.37(2) . ? C5 H5 0.9300 . ? C6 C7 1.42(2) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.35(2) . ? C8 C13 1.39(2) . ? C9 C10 1.38(3) . ? C9 H9 0.9300 . ? C10 C11 1.33(3) . ? C10 H10 0.9300 . ? C11 C12 1.36(3) . ? C11 H11 0.9300 . ? C12 C13 1.40(2) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 N2 1.31(2) . ? C14 C15 1.51(2) . ? C14 C21 1.51(2) . ? C15 C20 1.40(2) . ? C15 C16 1.40(2) . ? C16 C17 1.41(2) . ? C16 H16 0.9300 . ? C17 C18 1.39(2) . ? C17 H17 0.9300 . ? C18 C19 1.38(3) . ? C18 H18 0.9300 . ? C19 C20 1.41(2) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.38(3) . ? C21 C26 1.38(3) . ? C22 C23 1.39(3) . ? C22 H22 0.9300 . ? C23 C24 1.34(3) . ? C23 H23 0.9300 . ? C24 C25 1.43(3) . ? C24 H24 0.9300 . ? C25 C26 1.37(3) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 N3 1.29(2) . ? C27 C28 1.51(2) . ? C27 C34 1.52(2) . ? C28 C33 1.39(2) . ? C28 C29 1.39(2) . ? C29 C30 1.36(2) . ? C29 H29 0.9300 . ? C30 C31 1.38(2) . ? C30 H30 0.9300 . ? C31 C32 1.35(3) . ? C31 H31 0.9300 . ? C32 C33 1.38(2) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C35 1.37(2) . ? C34 C39 1.39(2) . ? C35 C36 1.42(2) . ? C35 H35 0.9300 . ? C36 C37 1.36(2) . ? C36 H36 0.9300 . ? C37 C38 1.36(2) . ? C37 H37 0.9300 . ? C38 C39 1.37(2) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C40 N4 1.30(2) . ? C40 C41 1.47(2) . ? C40 C47 1.51(2) . ? C41 C42 1.38(2) . ? C41 C46 1.38(2) . ? C42 C43 1.39(2) . ? C42 H42 0.9300 . ? C43 C44 1.36(3) . ? C43 H43 0.9300 . ? C44 C45 1.40(3) . ? C44 H44 0.9300 . ? C45 C46 1.38(2) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C47 C52 1.36(2) . ? C47 C48 1.43(2) . ? C48 C49 1.35(2) . ? C48 H48 0.9300 . ? C49 C50 1.37(3) . ? C49 H49 0.9300 . ? C50 C51 1.36(2) . ? C50 H50 0.9300 . ? C51 C52 1.41(2) . ? C51 H51 0.9300 . ? C52 H52 0.9300 . ? C53 N5 1.27(2) . ? C53 C54 1.50(2) . ? C53 C60 1.51(2) . ? C54 C59 1.40(2) . ? C54 C55 1.41(2) . ? C55 C56 1.38(2) . ? C55 H55 0.9300 . ? C56 C57 1.38(2) . ? C56 H56 0.9300 . ? C57 C58 1.36(3) . ? C57 H57 0.9300 . ? C58 C59 1.36(3) . ? C58 H58 0.9300 . ? C59 H59 0.9300 . ? C60 C61 1.37(2) . ? C60 C65 1.38(2) . ? C61 C62 1.40(2) . ? C61 H61 0.9300 . ? C62 C63 1.37(3) . ? C62 H62 0.9300 . ? C63 C64 1.40(3) . ? C63 H63 0.9300 . ? C64 C65 1.40(2) . ? C64 H64 0.9300 . ? C65 H65 0.9300 . ? C66 N6 1.284(18) . ? C66 C73 1.46(2) . ? C66 C67 1.51(2) . ? C67 C68 1.39(2) . ? C67 C72 1.41(2) . ? C68 C69 1.37(2) . ? C68 H68 0.9300 . ? C69 C70 1.34(2) . ? C69 H69 0.9300 . ? C70 C71 1.40(2) . ? C70 H70 0.9300 . ? C71 C72 1.33(2) . ? C71 H71 0.9300 . ? C72 H72 0.9300 . ? C73 C74 1.38(2) . ? C73 C78 1.42(2) . ? C74 C75 1.38(2) . ? C74 H74 0.9300 . ? C75 C76 1.36(3) . ? C75 H75 0.9300 . ? C76 C77 1.38(3) . ? C76 H76 0.9300 . ? C77 C78 1.39(2) . ? C77 H77 0.9300 . ? C78 H78 0.9300 . ? C79 N7 1.280(19) . ? C79 C86 1.50(2) . ? C79 C80 1.53(2) . ? C80 C81 1.39(2) . ? C80 C85 1.42(2) . ? C81 C82 1.37(2) . ? C81 H81 0.9300 . ? C82 C83 1.37(2) . ? C82 H82 0.9300 . ? C83 C84 1.41(3) . ? C83 H83 0.9300 . ? C84 C85 1.36(2) . ? C84 H84 0.9300 . ? C85 H85 0.9300 . ? C86 C91 1.39(2) . ? C86 C87 1.40(2) . ? C87 C88 1.37(2) . ? C87 H87 0.9300 . ? C88 C89 1.38(3) . ? C88 H88 0.9300 . ? C89 C90 1.38(2) . ? C89 H89 0.9300 . ? C90 C91 1.42(2) . ? C90 H90 0.9300 . ? C91 H91 0.9300 . ? C92 N8 1.31(2) . ? C92 C99 1.47(2) . ? C92 C93 1.51(2) . ? C93 C98 1.38(2) . ? C93 C94 1.38(2) . ? C94 C95 1.42(2) . ? C94 H94 0.9300 . ? C95 C96 1.35(3) . ? C95 H95 0.9300 . ? C96 C97 1.39(3) . ? C96 H96 0.9300 . ? C97 C98 1.39(3) . ? C97 H97 0.9300 . ? C98 H98 0.9300 . ? C99 C104 1.37(2) . ? C99 C100 1.43(2) . ? C100 C101 1.36(2) . ? C100 H100 0.9300 . ? C101 C102 1.35(3) . ? C101 H101 0.9300 . ? C102 C103 1.40(2) . ? C102 H102 0.9300 . ? C103 C104 1.35(2) . ? C103 H103 0.9300 . ? C104 H104 0.9300 . ? C105 N9 1.32(2) . ? C105 C112 1.45(2) . ? C105 C106 1.51(2) . ? C106 C111 1.40(2) . ? C106 C107 1.41(2) . ? C107 C108 1.40(2) . ? C107 H107 0.9300 . ? C108 C109 1.36(2) . ? C108 H108 0.9300 . ? C109 C110 1.37(2) . ? C109 H109 0.9300 . ? C110 C111 1.38(2) . ? C110 H110 0.9300 . ? C111 H111 0.9300 . ? C112 C113 1.38(2) . ? C112 C117 1.41(2) . ? C113 C114 1.39(2) . ? C113 H113 0.9300 . ? C114 C115 1.37(3) . ? C114 H114 0.9300 . ? C115 C116 1.41(3) . ? C115 H115 0.9300 . ? C116 C117 1.36(2) . ? C116 H116 0.9300 . ? C117 H117 0.9300 . ? C118 N10 1.296(19) . ? C118 C125 1.50(2) . ? C118 C119 1.50(2) . ? C119 C120 1.38(2) . ? C119 C124 1.39(2) . ? C120 C121 1.43(2) . ? C120 H120 0.9300 . ? C121 C122 1.36(3) . ? C121 H121 0.9300 . ? C122 C123 1.34(3) . ? C122 H122 0.9300 . ? C123 C124 1.44(2) . ? C123 H123 0.9300 . ? C124 H124 0.9300 . ? C125 C126 1.43(2) . ? C125 C130 1.43(2) . ? C126 C127 1.42(2) . ? C126 H126 0.9300 . ? C127 C128 1.39(3) . ? C127 H127 0.9300 . ? C128 C129 1.35(3) . ? C128 H128 0.9300 . ? C129 C130 1.41(2) . ? C129 H129 0.9300 . ? C130 H130 0.9300 . ? C131 N11 1.29(2) . ? C131 C132 1.49(2) . ? C131 C138 1.50(2) . ? C132 C137 1.37(2) . ? C132 C133 1.39(2) . ? C133 C134 1.35(2) . ? C133 H133 0.9300 . ? C134 C135 1.37(3) . ? C134 H134 0.9300 . ? C135 C136 1.37(3) . ? C135 H135 0.9300 . ? C136 C137 1.44(3) . ? C136 H136 0.9300 . ? C137 H137 0.9300 . ? C138 C143 1.34(2) . ? C138 C139 1.40(2) . ? C139 C140 1.39(2) . ? C139 H139 0.9300 . ? C140 C141 1.39(3) . ? C140 H140 0.9300 . ? C141 C142 1.37(2) . ? C141 H141 0.9300 . ? C142 C143 1.36(3) . ? C142 H142 0.9300 . ? C143 H143 0.9300 . ? C144 N12 1.285(19) . ? C144 C145 1.48(2) . ? C144 C151 1.53(2) . ? C145 C146 1.38(2) . ? C145 C150 1.40(2) . ? C146 C147 1.38(2) . ? C146 H146 0.9300 . ? C147 C148 1.41(2) . ? C147 H147 0.9300 . ? C148 C149 1.33(2) . ? C148 H148 0.9300 . ? C149 C150 1.36(2) . ? C149 H149 0.9300 . ? C150 H150 0.9300 . ? C151 C156 1.36(2) . ? C151 C152 1.38(2) . ? C152 C153 1.41(2) . ? C152 H152 0.9300 . ? C153 C154 1.38(3) . ? C153 H153 0.9300 . ? C154 C155 1.36(2) . ? C154 H154 0.9300 . ? C155 C156 1.42(2) . ? C155 H155 0.9300 . ? C156 H156 0.9300 . ? C157 C158 1.55(3) . ? C157 H15A 0.9600 . ? C157 H15B 0.9600 . ? C157 H15C 0.9600 . ? C158 C159 1.24(3) . ? C158 C163 1.39(3) . ? C159 C160 1.42(4) . ? C159 H159 0.9300 . ? C160 C161 1.38(4) . ? C160 H160 0.9300 . ? C161 C162 1.35(4) . ? C161 H161 0.9300 . ? C162 C163 1.43(3) . ? C162 H162 0.9300 . ? C163 H163 0.9300 . ? C164 C165 1.52(5) . ? C164 H16A 0.9600 . ? C164 H16B 0.9600 . ? C164 H16C 0.9600 . ? C165 C166 1.25(4) . ? C165 C170 1.49(4) . ? C166 C167 1.43(4) . ? C166 H166 0.9300 . ? C167 C168 1.30(4) . ? C167 H167 0.9300 . ? C168 C169 1.48(4) . ? C168 H168 0.9300 . ? C169 C170 1.30(4) . ? C169 H169 0.9300 . ? C170 H170 0.9300 . ? C171 C172 1.45(3) . ? C171 H17A 0.9600 . ? C171 H17B 0.9600 . ? C171 H17C 0.9600 . ? C172 C173 1.38(3) . ? C172 C177 1.41(2) . ? C173 C174 1.42(3) . ? C173 H173 0.9300 . ? C174 C175 1.34(3) . ? C174 H174 0.9300 . ? C175 C176 1.35(3) . ? C175 H175 0.9300 . ? C176 C177 1.44(3) . ? C176 H176 0.9300 . ? C177 H177 0.9300 . ? C178 C179 1.47(5) . ? C178 H17D 0.9600 . ? C178 H17E 0.9600 . ? C178 H17F 0.9600 . ? C179 C184 1.35(5) . ? C179 C180 1.42(5) . ? C180 C181 1.40(4) . ? C180 H180 0.9300 . ? C181 C182 1.30(5) . ? C181 H181 0.9300 . ? C182 C183 1.53(5) . ? C182 H182 0.9300 . ? C183 C184 1.32(4) . ? C183 H183 0.9300 . ? C184 H184 0.9300 . ? C185 C186 1.45(3) . ? C185 H18A 0.9600 . ? C185 H18B 0.9600 . ? C185 H18C 0.9600 . ? C186 C191 1.35(3) . ? C186 C187 1.39(3) . ? C187 C188 1.32(4) . ? C187 H187 0.9300 . ? C188 C189 1.44(4) . ? C188 H188 0.9300 . ? C189 C190 1.44(4) . ? C189 H189 0.9300 . ? C190 C191 1.38(4) . ? C190 H190 0.9300 . ? C191 H191 0.9300 . ? C192 C193 1.47(2) . ? C192 H19A 0.9600 . ? C192 H19B 0.9600 . ? C192 H19C 0.9600 . ? C193 C194 1.36(2) . ? C193 C198 1.38(2) . ? C194 C195 1.38(3) . ? C194 H194 0.9300 . ? C195 C196 1.43(2) . ? C195 H195 0.9300 . ? C196 C197 1.39(2) . ? C196 H196 0.9300 . ? C197 C198 1.37(3) . ? C197 H197 0.9300 . ? C198 H198 0.9300 . ? C203 C204 1.42(3) . ? C203 H20A 0.9600 . ? C203 H20B 0.9600 . ? C203 H20C 0.9600 . ? C204 C205 1.33(3) . ? C204 C209 1.36(3) . ? C205 C206 1.41(4) . ? C205 H205 0.9300 . ? C206 C207 1.44(5) . ? C206 H206 0.9300 . ? C207 C208 1.29(4) . ? C207 H207 0.9300 . ? C208 C209 1.43(4) . ? C208 H208 0.9300 . ? C209 H209 0.9300 . ? Fe1 N3 1.935(12) . ? Fe1 N1 1.954(12) . ? Fe1 N6 1.963(12) . ? Fe1 Fe3 2.523(3) . ? Fe1 Fe4 2.544(3) . ? Fe1 Fe2 2.614(3) . ? Fe2 N2 1.921(14) . ? Fe2 N1 1.957(13) . ? Fe2 N4 1.965(15) . ? Fe2 Fe4 2.504(3) . ? Fe2 Fe3 2.528(3) . ? Fe3 N2 1.940(14) . ? Fe3 N3 1.954(13) . ? Fe3 N5 1.974(12) . ? Fe3 Fe4 2.621(3) . ? Fe4 N6 1.947(13) . ? Fe4 N5 1.949(13) . ? Fe4 N4 1.951(13) . ? Fe5 N7 1.957(12) . ? Fe5 N9 1.958(12) . ? Fe5 N10 1.964(13) . ? Fe5 Fe6 2.539(3) . ? Fe5 Fe8 2.580(3) . ? Fe5 Fe7 2.592(3) . ? Fe6 N7 1.950(12) . ? Fe6 N8 1.958(13) . ? Fe6 N11 1.982(12) . ? Fe6 Fe7 2.527(3) . ? Fe6 Fe8 2.549(3) . ? Fe7 N9 1.933(13) . ? Fe7 N8 1.936(13) . ? Fe7 N12 1.966(13) . ? Fe7 Fe8 2.553(3) . ? Fe8 N10 1.936(13) . ? Fe8 N12 1.968(12) . ? Fe8 N11 1.969(13) . ? C301 C302 1.43(2) . ? C301 C303 1.43(2) 2_565 ? C301 H301 0.9300 . ? C302 C303 1.43(2) . ? C302 C304 1.46(2) . ? C303 C301 1.43(2) 2_565 ? C303 H303 0.9300 . ? C304 H30A 0.9600 . ? C304 H30B 0.9600 . ? C304 H30C 0.9600 . ?