# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_rhl28_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90.21 H73.84 Cl4 Fe2 N15.97 O19.33' _chemical_formula_weight 1944.30 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9347(3) _cell_length_b 19.6886(5) _cell_length_c 22.3960(6) _cell_angle_alpha 110.010(1) _cell_angle_beta 96.481(1) _cell_angle_gamma 104.184(1) _cell_volume 4288.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9600 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 31.87 _exptl_crystal_description 'prism frag' _exptl_crystal_colour purple _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.506 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2003 _exptl_absorpt_coefficient_mu 0.546 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8156 _exptl_absorpt_correction_T_max 0.9581 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _iucr_refine_instructions_details ; TITL rhL28_0m in P-1 CELL 0.71073 10.9347 19.6886 22.3960 110.010 96.481 104.184 ZERR 2.00 0.0003 0.0005 0.0006 0.001 0.001 0.001 LATT 1 SFAC C H N O Cl Fe UNIT 180.42 147.67 31.93 38.66 8 4 OMIT -2 4 0 OMIT -1 -3 10 OMIT -2 6 0 L.S. 8 ACTA BOND $H FMAP 2 PLAN 20 CONF SADI 0.01 C1T C2T C2T C3T EQIV $1 -x+1, -y, -z+1 DFIX 1.344 0.01 H3W H4W DFIX 0.85 0.01 O4T H3W O4T H4W DFIX 1.344 0.01 H1W H2W DFIX 0.85 0.01 O4U H1W O4U H2W SIMU Cl1 > O16D DELU Cl1 > O16D SIMU C12C > O12F DELU C12C > O12F SIMU C1T > O4U DELU C1T > O4U EADP O6 O6D EADP O8 O8D EADP O7 O5D EADP C3T N1U SIZE 0.079 0.287 0.389 SUMP 1.000 0.000001 1.0 8 1.0 9 1.0 10 SHEL 99 0.72 DAMP 200 HTAB O4T O16 HTAB O4T O16D HTAB O4T Cl4 HTAB O4T Cl4D HTAB O4T N1U_$1 HTAB O4U O5 HTAB O4U O15D HTAB O4U O15 HTAB TEMP -173 WGHT 0.046700 2.929100 FVAR 0.09840 0.90269 0.88950 0.95499 0.97425 0.22384 0.51097 FVAR 0.37153 0.31698 0.31149 0.55890 0.95420 0.10709 0.42723 FVAR 0.24308 PART 1 C1T 1 0.935778 0.011705 0.450337 141.00000 0.03867 0.07384 = 0.05158 0.04446 0.02318 0.02043 AFIX 43 H1T 2 0.890376 0.019246 0.415578 141.00000 -1.20000 AFIX 0 C2T 1 0.977602 0.069035 0.511048 141.00000 0.06933 0.05463 = 0.06331 0.04273 0.04543 0.02714 AFIX 43 H2T 2 0.962908 0.116595 0.518636 141.00000 -1.20000 AFIX 0 C3T 1 1.040891 0.055960 0.560278 141.00000 0.05269 0.06897 = 0.05119 0.01465 0.02061 0.01299 AFIX 43 H3T 2 1.069144 0.094753 0.602684 141.00000 -1.20000 PART -2 AFIX 0 SAME N10S C11S C12S N1U 3 0.948086 -0.063455 0.427610 151.00000 0.05269 0.06897 = 0.05119 0.01465 0.02061 0.01299 C2U 1 0.988432 -0.027102 0.480303 151.00000 0.03741 0.06747 = 0.05070 0.01495 0.01240 0.02335 C3U 1 1.048776 0.023597 0.544666 151.00000 0.04056 0.05296 = 0.04994 0.02215 0.02416 0.01984 AFIX 137 H3D 2 1.098629 -0.000276 0.565750 151.00000 -1.50000 H3E 2 0.982877 0.036385 0.568880 151.00000 -1.50000 H3F 2 1.106771 0.069927 0.544111 151.00000 -1.50000 PART 0 AFIX 0 N1S 3 1.096348 0.384211 1.008442 21.00000 0.05522 0.07519 = 0.07472 0.02942 -0.00601 0.00229 C2S 1 0.995764 0.386017 0.994193 21.00000 0.03844 0.04740 = 0.03419 0.02102 0.00717 0.00876 C3S 1 0.864330 0.382531 0.972035 21.00000 0.05770 0.08876 = 0.05957 0.04622 0.03079 0.03626 AFIX 137 H3G 2 0.856331 0.389866 0.930804 21.00000 -1.50000 H3H 2 0.841413 0.422488 1.004672 21.00000 -1.50000 H3I 2 0.806019 0.332872 0.965587 21.00000 -1.50000 AFIX 0 N4S 3 0.358422 0.294332 1.000271 31.00000 0.05377 0.04287 = 0.02712 0.01533 0.00329 0.00056 C5S 1 0.259737 0.266274 0.964582 31.00000 0.04832 0.03370 = 0.02113 0.00875 0.01019 0.00303 C6S 1 0.136259 0.229939 0.918440 31.00000 0.04300 0.05009 = 0.03282 -0.00218 0.00759 0.00305 AFIX 137 H6D 2 0.118590 0.264320 0.898030 31.00000 -1.50000 H6E 2 0.067804 0.217861 0.941262 31.00000 -1.50000 H6F 2 0.139046 0.183113 0.884887 31.00000 -1.50000 AFIX 0 N7S 3 0.846896 0.161835 0.611656 41.00000 0.09392 0.03415 = 0.13868 0.02150 0.02240 -0.00380 C8S 1 0.877815 0.224527 0.636845 41.00000 0.04282 0.03721 = 0.04425 0.01944 0.00208 -0.00641 C9S 1 0.913355 0.305018 0.670547 41.00000 0.03600 0.04257 = 0.04196 -0.00017 0.01148 -0.00823 AFIX 137 H9A 2 0.884573 0.327782 0.641071 41.00000 -1.50000 H9B 2 1.007442 0.325538 0.685671 41.00000 -1.50000 H9C 2 0.872400 0.316888 0.707993 41.00000 -1.50000 AFIX 0 N10S 3 0.282292 0.131667 1.050196 51.00000 0.05896 0.07799 = 0.06436 0.04151 0.01573 0.04147 C11S 1 0.341206 0.129753 1.012022 51.00000 0.03574 0.05240 = 0.04813 0.01638 -0.00467 0.01932 C12S 1 0.418083 0.127329 0.962994 51.00000 0.05294 0.06356 = 0.05491 0.00778 0.00732 0.02481 AFIX 137 H12A 2 0.475862 0.178333 0.973057 51.00000 -1.50000 H12B 2 0.360826 0.109146 0.920147 51.00000 -1.50000 H12C 2 0.469466 0.092871 0.962675 51.00000 -1.50000 AFIX 0 O4T 4 0.160562 0.206170 0.691055 61.00000 0.03669 0.02990 = 0.03839 0.01654 0.00766 0.00993 H3W 2 0.205201 0.185876 0.709212 61.00000 -1.20000 H4W 2 0.126733 0.172428 0.653032 61.00000 -1.20000 O4U 4 0.596621 0.255256 0.917198 131.00000 0.05514 0.05168 = 0.06865 0.01914 0.01177 0.01722 H1W 2 0.653985 0.248849 0.941890 131.00000 -1.20000 H2W 2 0.539380 0.212079 0.899769 131.00000 -1.20000 FE1 6 0.466137 0.486577 0.214646 11.00000 0.01608 0.01164 = 0.00996 0.00150 -0.00208 0.00373 FE2 6 0.716290 0.946257 0.740693 11.00000 0.01258 0.01072 = 0.01210 0.00015 -0.00064 0.00453 N1A 3 0.297013 0.405089 0.173901 11.00000 0.01818 0.01288 = 0.01180 0.00211 -0.00186 0.00404 C2A 1 0.192400 0.428759 0.187845 11.00000 0.01939 0.01496 = 0.01333 0.00354 -0.00082 0.00550 C3A 1 0.066498 0.381642 0.165549 11.00000 0.01919 0.01888 = 0.01793 0.00342 0.00140 0.00428 AFIX 43 H3A 2 -0.003511 0.400688 0.176002 11.00000 -1.20000 AFIX 0 C4A 1 0.044832 0.305356 0.127279 11.00000 0.02019 0.01866 = 0.01797 0.00260 -0.00051 -0.00078 AFIX 43 H4A 2 -0.040387 0.271119 0.111386 11.00000 -1.20000 AFIX 0 C5A 1 0.149767 0.280598 0.112958 11.00000 0.02542 0.01339 = 0.01601 0.00041 -0.00075 0.00162 AFIX 43 H5A 2 0.137242 0.228920 0.086836 11.00000 -1.20000 AFIX 0 C6A 1 0.273930 0.331562 0.136899 11.00000 0.02117 0.01510 = 0.01414 0.00170 -0.00027 0.00552 AFIX 43 H6A 2 0.345045 0.313576 0.126638 11.00000 -1.20000 AFIX 0 C7A 1 0.226252 0.509137 0.227376 11.00000 0.02074 0.01444 = 0.01571 0.00194 -0.00092 0.00724 AFIX 43 H7A 2 0.162009 0.533231 0.238500 11.00000 -1.20000 AFIX 0 N8A 3 0.347562 0.546291 0.246679 11.00000 0.02123 0.01162 = 0.01181 0.00162 -0.00262 0.00579 C9A 1 0.378547 0.627656 0.277996 11.00000 0.01974 0.01237 = 0.01607 0.00246 -0.00305 0.00583 C10A 1 0.396804 0.663649 0.344814 11.00000 0.01891 0.01219 = 0.01588 0.00411 -0.00305 0.00491 AFIX 43 H10A 2 0.390768 0.634798 0.371371 11.00000 -1.20000 AFIX 0 C11A 1 0.424328 0.743061 0.373394 11.00000 0.01893 0.01279 = 0.01447 0.00229 -0.00262 0.00493 C12A 1 0.422118 0.774614 0.444592 11.00000 0.02190 0.01266 = 0.01658 0.00250 -0.00162 0.00468 O12A 4 0.352321 0.732416 0.464504 11.00000 0.03867 0.01753 = 0.01954 0.00264 0.00414 -0.00315 C13A 1 0.501555 0.852872 0.492774 11.00000 0.01870 0.01113 = 0.01610 0.00197 -0.00209 0.00527 C14A 1 0.496051 0.864120 0.557825 11.00000 0.01642 0.01265 = 0.01702 0.00291 -0.00075 0.00500 AFIX 43 H14A 2 0.438562 0.826116 0.567056 11.00000 -1.20000 AFIX 0 C15A 1 0.573332 0.929883 0.608669 11.00000 0.01776 0.01345 = 0.01473 0.00253 -0.00138 0.00819 C16A 1 0.657079 0.986360 0.595622 11.00000 0.02146 0.01049 = 0.01774 0.00160 -0.00274 0.00535 AFIX 43 H16A 2 0.711987 1.030928 0.630231 11.00000 -1.20000 AFIX 0 C17A 1 0.659150 0.976674 0.531840 11.00000 0.02326 0.01163 = 0.02013 0.00424 -0.00021 0.00332 AFIX 43 H17A 2 0.713657 1.016259 0.523166 11.00000 -1.20000 AFIX 0 C18A 1 0.583695 0.910481 0.479250 11.00000 0.02230 0.01258 = 0.01703 0.00354 -0.00035 0.00599 C19A 1 0.597661 0.907573 0.412435 11.00000 0.03249 0.01431 = 0.01885 0.00490 0.00030 0.00027 AFIX 23 H19A 2 0.659376 0.879319 0.397940 11.00000 -1.20000 H19B 2 0.634840 0.959954 0.415052 11.00000 -1.20000 AFIX 0 C20A 1 0.471088 0.870294 0.361627 11.00000 0.03616 0.01222 = 0.01885 0.00557 -0.00213 0.00700 AFIX 23 H20A 2 0.400649 0.885082 0.381775 11.00000 -1.20000 H20B 2 0.478287 0.888905 0.325931 11.00000 -1.20000 AFIX 0 C21A 1 0.437767 0.785446 0.334062 11.00000 0.02330 0.01312 = 0.01772 0.00431 -0.00221 0.00644 C22A 1 0.417646 0.747451 0.266835 11.00000 0.03383 0.01657 = 0.01703 0.00690 -0.00235 0.00797 AFIX 43 H22A 2 0.426559 0.775925 0.239986 11.00000 -1.20000 AFIX 0 C23A 1 0.384974 0.669145 0.238467 11.00000 0.03119 0.01688 = 0.01433 0.00338 -0.00339 0.00798 AFIX 43 H23A 2 0.367119 0.643983 0.192475 11.00000 -1.20000 AFIX 0 N24A 3 0.572109 0.938649 0.674996 11.00000 0.01676 0.01056 = 0.01532 0.00118 -0.00112 0.00515 C25A 1 0.468269 0.944661 0.695813 11.00000 0.01640 0.01512 = 0.01885 0.00202 -0.00202 0.00656 AFIX 43 H25A 2 0.397203 0.948674 0.670076 11.00000 -1.20000 AFIX 0 C26A 1 0.465781 0.944966 0.760328 11.00000 0.01576 0.01324 = 0.01856 0.00115 0.00047 0.00518 N27A 3 0.579440 0.941940 0.790555 11.00000 0.01505 0.01166 = 0.01495 -0.00033 0.00056 0.00463 C28A 1 0.582416 0.931892 0.846904 11.00000 0.01806 0.01865 = 0.01664 0.00211 0.00122 0.00537 AFIX 43 H28A 2 0.660618 0.930090 0.868658 11.00000 -1.20000 AFIX 0 C29A 1 0.474783 0.924024 0.874533 11.00000 0.02264 0.02565 = 0.02065 0.00528 0.00483 0.00535 AFIX 43 H29A 2 0.479310 0.915532 0.913892 11.00000 -1.20000 AFIX 0 C30A 1 0.360638 0.928617 0.844409 11.00000 0.01781 0.02795 = 0.02758 0.00527 0.00729 0.00617 AFIX 43 H30A 2 0.286667 0.923981 0.863029 11.00000 -1.20000 AFIX 0 C31A 1 0.356851 0.940097 0.786662 11.00000 0.01506 0.02125 = 0.02430 0.00174 0.00128 0.00631 AFIX 43 H31A 2 0.280677 0.944562 0.765441 11.00000 -1.20000 AFIX 0 N1B 3 0.563328 0.415228 0.179883 11.00000 0.01535 0.01616 = 0.01329 0.00155 -0.00060 0.00447 C2B 1 0.576767 0.371602 0.214889 11.00000 0.01609 0.01643 = 0.01597 0.00303 -0.00013 0.00553 C3B 1 0.631373 0.313386 0.195456 11.00000 0.02130 0.02054 = 0.02311 0.00533 0.00201 0.00968 AFIX 43 H3B 2 0.638756 0.284129 0.220971 11.00000 -1.20000 AFIX 0 C4B 1 0.675189 0.298579 0.137875 11.00000 0.02296 0.02506 = 0.02572 0.00173 0.00467 0.01208 AFIX 43 H4B 2 0.711485 0.258279 0.122764 11.00000 -1.20000 AFIX 0 C5B 1 0.665090 0.343288 0.103146 11.00000 0.02669 0.02942 = 0.01945 0.00201 0.00721 0.01091 AFIX 43 H5B 2 0.695901 0.334676 0.064035 11.00000 -1.20000 AFIX 0 C6B 1 0.609363 0.401442 0.125549 11.00000 0.02450 0.02301 = 0.01507 0.00305 0.00202 0.00729 AFIX 43 H6B 2 0.603994 0.432279 0.101313 11.00000 -1.20000 AFIX 0 C7B 1 0.527782 0.393475 0.273875 11.00000 0.01736 0.01580 = 0.01648 0.00512 0.00004 0.00529 AFIX 43 H7B 2 0.530811 0.368193 0.303075 11.00000 -1.20000 AFIX 0 N8B 3 0.479818 0.449189 0.284555 11.00000 0.01459 0.01235 = 0.01076 0.00152 -0.00101 0.00324 C9B 1 0.425973 0.469709 0.341464 11.00000 0.01674 0.01227 = 0.01261 0.00407 0.00000 0.00476 C10B 1 0.497481 0.529603 0.398120 11.00000 0.01273 0.01231 = 0.01515 0.00300 0.00014 0.00371 AFIX 43 H10B 2 0.582841 0.557271 0.399430 11.00000 -1.20000 AFIX 0 C11B 1 0.445192 0.549869 0.453629 11.00000 0.01428 0.01143 = 0.01284 0.00154 -0.00002 0.00414 C12B 1 0.537781 0.613997 0.511842 11.00000 0.01391 0.01235 = 0.01456 0.00132 0.00086 0.00390 O12B 4 0.652904 0.626693 0.511413 11.00000 0.01311 0.02487 = 0.02120 -0.00441 0.00174 0.00434 C13B 1 0.500693 0.665487 0.569464 11.00000 0.01367 0.01105 = 0.01328 0.00208 0.00038 0.00417 C14B 1 0.607155 0.722777 0.615705 11.00000 0.01302 0.01302 = 0.01535 0.00282 0.00063 0.00439 AFIX 43 H14B 2 0.692203 0.724470 0.609493 11.00000 -1.20000 AFIX 0 C15B 1 0.589347 0.776632 0.670084 11.00000 0.01432 0.01046 = 0.01471 0.00285 -0.00029 0.00320 C16B 1 0.464947 0.772643 0.680888 11.00000 0.01645 0.01310 = 0.01578 0.00234 0.00355 0.00551 AFIX 43 H16B 2 0.452362 0.808131 0.719047 11.00000 -1.20000 AFIX 0 C17B 1 0.360632 0.716767 0.635696 11.00000 0.01411 0.01504 = 0.01801 0.00481 0.00458 0.00542 AFIX 43 H17B 2 0.276250 0.714556 0.643253 11.00000 -1.20000 AFIX 0 C18B 1 0.374967 0.663060 0.578913 11.00000 0.01374 0.01190 = 0.01545 0.00446 0.00060 0.00400 C19B 1 0.252118 0.606576 0.533535 11.00000 0.01175 0.01713 = 0.01750 0.00292 0.00060 0.00298 AFIX 23 H19C 2 0.233878 0.620626 0.495785 11.00000 -1.20000 H19D 2 0.180042 0.609619 0.556396 11.00000 -1.20000 AFIX 0 C20B 1 0.256251 0.524944 0.508741 11.00000 0.01633 0.01552 = 0.01786 0.00338 0.00394 0.00133 AFIX 23 H20C 2 0.304456 0.516288 0.544211 11.00000 -1.20000 H20D 2 0.167106 0.489895 0.495815 11.00000 -1.20000 AFIX 0 C21B 1 0.319674 0.508036 0.451671 11.00000 0.01579 0.01384 = 0.01573 0.00487 0.00207 0.00361 C22B 1 0.249771 0.447708 0.393498 11.00000 0.01623 0.01763 = 0.01816 0.00322 0.00030 -0.00128 AFIX 43 H22B 2 0.164645 0.419272 0.391722 11.00000 -1.20000 AFIX 0 C23B 1 0.301145 0.428368 0.338585 11.00000 0.01912 0.01582 = 0.01354 0.00197 -0.00135 0.00042 AFIX 43 H23B 2 0.251858 0.387478 0.299537 11.00000 -1.20000 AFIX 0 N24B 3 0.694964 0.837668 0.716761 11.00000 0.01354 0.01212 = 0.01210 0.00068 0.00102 0.00416 C25B 1 0.785609 0.821986 0.746683 11.00000 0.01666 0.01385 = 0.01681 0.00275 0.00161 0.00630 AFIX 43 H25B 2 0.791437 0.771861 0.734324 11.00000 -1.20000 AFIX 0 C26B 1 0.878232 0.885651 0.800432 11.00000 0.01390 0.01611 = 0.01542 0.00324 0.00138 0.00594 N27B 3 0.851471 0.952414 0.810628 11.00000 0.01380 0.01452 = 0.01372 0.00191 0.00108 0.00549 C28B 1 0.919141 1.012899 0.864290 11.00000 0.01828 0.01731 = 0.01537 0.00136 0.00057 0.00600 AFIX 43 H28B 2 0.901290 1.059665 0.872017 11.00000 -1.20000 AFIX 0 C29B 1 1.014580 1.009748 0.909110 11.00000 0.01897 0.02316 = 0.01428 0.00070 -0.00094 0.00540 AFIX 43 H29B 2 1.058907 1.053292 0.947304 11.00000 -1.20000 AFIX 0 C30B 1 1.044252 0.942663 0.897523 11.00000 0.01583 0.02733 = 0.01755 0.00673 -0.00093 0.00745 AFIX 43 H30B 2 1.110527 0.939864 0.927075 11.00000 -1.20000 AFIX 0 C31B 1 0.975573 0.879255 0.841901 11.00000 0.01624 0.01971 = 0.01998 0.00630 0.00054 0.00774 AFIX 43 H31B 2 0.994794 0.832656 0.832493 11.00000 -1.20000 AFIX 0 N1C 3 0.464577 0.522311 0.142529 11.00000 0.02268 0.01737 = 0.01306 0.00361 -0.00153 0.00457 C2C 1 0.557484 0.588757 0.155551 11.00000 0.02907 0.02223 = 0.01553 0.00733 -0.00104 0.00183 C3C 1 0.563629 0.626652 0.113633 11.00000 0.04510 0.02900 = 0.02255 0.01395 -0.00403 -0.00383 AFIX 43 H3C 2 0.629299 0.673219 0.124233 11.00000 -1.20000 AFIX 0 C4C 1 0.471638 0.595121 0.055667 11.00000 0.05154 0.03637 = 0.02252 0.01769 -0.00554 0.00143 AFIX 43 H4C 2 0.472642 0.620256 0.026215 11.00000 -1.20000 AFIX 0 C5C 1 0.378519 0.526637 0.041366 11.00000 0.04130 0.03262 = 0.01761 0.00951 -0.00844 0.00386 AFIX 43 H5C 2 0.316033 0.503637 0.001518 11.00000 -1.20000 AFIX 0 C6C 1 0.377454 0.491989 0.085832 11.00000 0.02836 0.02146 = 0.01578 0.00487 -0.00390 0.00402 AFIX 43 H6C 2 0.312891 0.445180 0.075883 11.00000 -1.20000 AFIX 0 C7C 1 0.645443 0.616277 0.218359 11.00000 0.02508 0.02122 = 0.01584 0.00581 -0.00180 -0.00189 AFIX 43 H7C 2 0.715231 0.661941 0.233442 11.00000 -1.20000 AFIX 0 N8C 3 0.623427 0.575330 0.252306 11.00000 0.01813 0.01673 = 0.01127 0.00244 -0.00104 0.00336 C9C 1 0.710702 0.599031 0.313716 11.00000 0.01409 0.01739 = 0.01161 0.00361 0.00010 0.00101 C10C 1 0.724776 0.667383 0.363648 11.00000 0.01793 0.01891 = 0.01497 0.00315 -0.00147 0.00631 AFIX 43 H10C 2 0.679547 0.700355 0.356482 11.00000 -1.20000 AFIX 0 C11C 1 0.805250 0.688836 0.425014 11.00000 0.01639 0.01892 = 0.01377 -0.00081 -0.00190 0.00662 C12C 1 0.797376 0.759852 0.476370 11.00000 0.04237 0.03978 = 0.02081 -0.01103 -0.01409 0.02998 PART 1 O12C 4 0.715099 0.786310 0.462121 81.00000 0.02418 0.04385 = 0.01779 -0.00583 -0.00723 0.02447 PART 2 O12E 4 0.681147 0.768682 0.470404 91.00000 0.02443 0.04555 = 0.02735 -0.01630 -0.01466 0.02513 PART 3 O12F 4 0.751788 0.803422 0.452797 101.00000 0.04775 0.03991 = 0.01793 -0.00171 -0.00478 0.02994 PART 0 C13C 1 0.880301 0.801948 0.544440 11.00000 0.01975 0.01958 = 0.01386 -0.00062 -0.00313 0.00893 C14C 1 0.831399 0.854939 0.586538 11.00000 0.01718 0.01893 = 0.01760 -0.00045 -0.00316 0.00750 AFIX 43 H14C 2 0.748633 0.858165 0.572221 11.00000 -1.20000 AFIX 0 C15C 1 0.902207 0.902499 0.648587 11.00000 0.01521 0.01447 = 0.01463 0.00074 0.00188 0.00448 C16C 1 1.022203 0.896974 0.670496 11.00000 0.01721 0.02202 = 0.01451 -0.00200 -0.00253 0.00632 AFIX 43 H16C 2 1.071326 0.929388 0.712991 11.00000 -1.20000 AFIX 0 C17C 1 1.069187 0.843592 0.629552 11.00000 0.01411 0.02287 = 0.01820 0.00020 -0.00208 0.00694 AFIX 43 H17C 2 1.150371 0.839287 0.644996 11.00000 -1.20000 AFIX 0 C18C 1 1.000978 0.795864 0.566248 11.00000 0.01589 0.01794 = 0.01467 0.00265 0.00107 0.00591 C19C 1 1.057979 0.738366 0.525708 11.00000 0.01432 0.02108 = 0.01494 0.00045 0.00021 0.00694 AFIX 23 H19E 2 1.136714 0.739030 0.552774 11.00000 -1.20000 H19F 2 1.083371 0.752267 0.489379 11.00000 -1.20000 AFIX 0 C20C 1 0.962078 0.658427 0.498196 11.00000 0.01596 0.01931 = 0.01373 0.00178 -0.00180 0.00779 AFIX 23 H20E 2 1.010723 0.621102 0.491740 11.00000 -1.20000 H20F 2 0.909274 0.652950 0.530350 11.00000 -1.20000 AFIX 0 C21C 1 0.873731 0.640535 0.434736 11.00000 0.01210 0.01895 = 0.01225 0.00271 0.00088 0.00455 C22C 1 0.859585 0.572383 0.382928 11.00000 0.01515 0.01778 = 0.01533 0.00338 0.00134 0.00540 AFIX 43 H22C 2 0.906992 0.539935 0.389101 11.00000 -1.20000 AFIX 0 C23C 1 0.778892 0.550735 0.323070 11.00000 0.01625 0.01557 = 0.01369 0.00183 0.00194 0.00228 AFIX 43 H23C 2 0.770009 0.503849 0.288927 11.00000 -1.20000 AFIX 0 N24C 3 0.854799 0.959349 0.691020 11.00000 0.01488 0.01450 = 0.01290 0.00068 -0.00103 0.00524 C25C 1 0.922637 1.029068 0.707308 11.00000 0.01904 0.01782 = 0.01692 0.00284 0.00171 0.00288 AFIX 43 H25C 2 0.999234 1.042125 0.692096 11.00000 -1.20000 AFIX 0 C26C 1 0.875956 1.086714 0.750150 11.00000 0.02253 0.01445 = 0.01552 0.00153 -0.00079 0.00294 N27C 3 0.767950 1.057419 0.769123 11.00000 0.01822 0.01268 = 0.01378 0.00072 -0.00174 0.00552 C28C 1 0.714002 1.105684 0.806581 11.00000 0.02379 0.01571 = 0.01662 0.00078 -0.00030 0.00852 AFIX 43 H28C 2 0.638385 1.085801 0.819884 11.00000 -1.20000 AFIX 0 C29C 1 0.765059 1.183973 0.826648 11.00000 0.03665 0.01559 = 0.02142 0.00127 0.00115 0.01201 AFIX 43 H29C 2 0.724818 1.216726 0.853394 11.00000 -1.20000 AFIX 0 C30C 1 0.874320 1.213695 0.807491 11.00000 0.04549 0.01241 = 0.02737 0.00280 0.00383 0.00597 AFIX 43 H30C 2 0.909949 1.267008 0.820624 11.00000 -1.20000 AFIX 0 C31C 1 0.931884 1.164199 0.768449 11.00000 0.03578 0.01649 = 0.02548 0.00467 0.00577 0.00123 AFIX 43 H31C 2 1.007561 1.183130 0.754739 11.00000 -1.20000 AFIX 0 CL1 5 0.932388 0.302451 0.288380 11.00000 0.01386 0.01947 = 0.01590 0.00415 0.00138 0.00348 O1 4 0.911157 0.365862 0.275410 11.00000 0.03443 0.02762 = 0.04294 0.01634 0.00432 0.01227 O2 4 0.951226 0.320532 0.357431 11.00000 0.02221 0.04437 = 0.01674 0.00847 0.00106 -0.00005 O3 4 1.045521 0.287694 0.266415 11.00000 0.01805 0.03133 = 0.03172 0.00523 0.00811 0.00783 O4 4 0.821616 0.235913 0.254875 11.00000 0.01749 0.02338 = 0.02736 0.00185 -0.00246 0.00035 PART 4 CL2 5 0.780509 0.148911 0.993626 121.00000 0.02470 0.02017 = 0.01455 0.00036 0.00439 0.00550 O5 4 0.759982 0.218205 0.992986 121.00000 0.06489 0.02884 = 0.03996 0.01457 0.01874 0.02216 O6 4 0.912455 0.151391 0.990959 121.00000 0.02677 0.04429 = 0.03912 -0.00850 0.01185 0.00809 O7 4 0.756405 0.142366 1.053451 121.00000 0.05854 0.05055 = 0.02911 0.02286 0.02382 0.03613 O8 4 0.697124 0.085527 0.938677 121.00000 0.03681 0.03220 = 0.03352 -0.01083 -0.00422 -0.00015 SAME Cl2 O5 O6 O7 O8 PART 5 CL2D 5 0.762724 0.114459 0.992836 -121.00000 0.03960 0.01854 = 0.05016 0.00409 0.01583 -0.00549 O5D 4 0.725752 0.164647 1.047108 -121.00000 0.05854 0.05055 = 0.02911 0.02286 0.02382 0.03613 O6D 4 0.901612 0.143992 1.003517 -121.00000 0.02677 0.04429 = 0.03912 -0.00850 0.01185 0.00809 O7D 4 0.725502 0.040953 0.993165 -121.00000 0.07301 0.01902 = 0.09474 0.00975 -0.03884 -0.01742 O8D 4 0.713444 0.117389 0.932376 -121.00000 0.03681 0.03220 = 0.03352 -0.01083 -0.00422 -0.00015 PART 4 CL3 5 0.076475 0.434299 0.840407 111.00000 0.01582 0.02322 = 0.02255 0.00904 0.00282 0.00056 O9 4 0.081145 0.469173 0.793063 111.00000 0.03204 0.04337 = 0.02375 0.02066 0.00780 0.00887 O10 4 0.179283 0.479962 0.895535 111.00000 0.06467 0.06592 = 0.03524 0.02170 -0.02236 -0.01292 O11 4 0.102426 0.361964 0.813325 111.00000 0.05085 0.03739 = 0.09277 0.02648 0.03498 0.02416 O12 4 -0.052246 0.415882 0.848993 111.00000 0.03188 0.04688 = 0.07203 0.03390 0.03074 0.01928 SAME Cl3 O9 O10 O11 O12 PART 5 CL3D 5 0.072379 0.439483 0.848707 -111.00000 0.04213 0.05216 = 0.04386 0.03366 -0.01067 -0.00616 O9D 4 0.097462 0.469686 0.800590 -111.00000 0.05634 0.05068 = 0.03103 0.02221 -0.00303 -0.00387 O10D 4 0.147226 0.492521 0.910649 -111.00000 0.07224 0.08004 = 0.02676 0.02335 -0.00747 -0.02415 O11D 4 0.096327 0.369246 0.833586 -111.00000 0.07139 0.06320 = 0.12192 0.06159 0.03667 0.02691 O12D 4 -0.055221 0.433084 0.858982 -111.00000 0.05726 0.11541 = 0.06158 0.06531 0.03272 0.04849 PART 4 CL4 5 0.288210 0.113615 0.769100 71.00000 0.01909 0.03438 = 0.02557 0.01393 0.00205 0.00433 O13 4 0.203198 0.080315 0.803328 71.00000 0.02959 0.03544 = 0.03012 0.00909 0.00966 0.00379 O14 4 0.264098 0.059681 0.705099 71.00000 0.04140 0.07308 = 0.02844 0.00791 0.01000 -0.00793 O15 4 0.417688 0.135859 0.803618 71.00000 0.02506 0.12689 = 0.08702 0.08399 -0.01020 -0.00902 O16 4 0.256403 0.176412 0.762039 71.00000 0.06794 0.07548 = 0.10235 0.06475 0.03602 0.04528 SAME Cl4 O13 O14 O15 O16 PART 5 CL4D 5 0.297000 0.112486 0.779977 -71.00000 0.03131 0.02496 = 0.05026 0.00085 0.01256 0.00990 O13D 4 0.209635 0.073667 0.809497 -71.00000 0.03545 0.03907 = 0.05679 0.01484 0.01964 0.01143 O14D 4 0.287341 0.064076 0.714612 -71.00000 0.12209 0.03778 = 0.04832 0.01811 0.02933 0.02875 O15D 4 0.427519 0.125384 0.809172 -71.00000 0.02798 0.06072 = 0.09399 0.01051 0.01322 0.01728 O16D 4 0.275919 0.183121 0.787613 -71.00000 0.06794 0.02589 = 0.11676 0.02589 0.04902 0.02199 PART 0 HKLF 4 REM rhL28_0m in P-1 REM R1 = 0.0366 for 20198 Fo > 4sig(Fo) and 0.0465 for all 23999 data REM 1403 parameters refined using 648 restraints END ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 117348 _diffrn_reflns_av_R_equivalents 0.0283 _diffrn_reflns_av_sigmaI/netI 0.0232 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 29.57 _reflns_number_total 23999 _reflns_number_gt 20198 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+2.9291P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 23999 _refine_ls_number_parameters 1403 _refine_ls_number_restraints 648 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.0976 _refine_ls_wR_factor_gt 0.0918 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1T C 0.9358(5) 0.0117(4) 0.4503(2) 0.0472(12) Uani 0.427(5) 1 d PDU . 1 H1T H 0.8904 0.0192 0.4156 0.057 Uiso 0.427(5) 1 calc PR . 1 C2T C 0.9776(5) 0.0690(3) 0.5110(2) 0.0526(13) Uani 0.427(5) 1 d PDU . 1 H2T H 0.9629 0.1166 0.5186 0.063 Uiso 0.427(5) 1 calc PR . 1 C3T C 1.0409(10) 0.0560(6) 0.5603(4) 0.0602(13) Uani 0.427(5) 1 d PDU . 1 H3T H 1.0691 0.0948 0.6027 0.072 Uiso 0.427(5) 1 calc PR . 1 N1U N 0.9481(16) -0.0635(9) 0.4276(6) 0.0602(13) Uani 0.243(4) 1 d PDU A -2 C2U C 0.9884(10) -0.0271(7) 0.4803(5) 0.052(3) Uani 0.243(4) 1 d PDU A -2 C3U C 1.0488(11) 0.0236(7) 0.5447(5) 0.045(3) Uani 0.243(4) 1 d PDU A -2 H3D H 1.0986 -0.0003 0.5657 0.067 Uiso 0.243(4) 1 calc PR A -2 H3E H 0.9829 0.0364 0.5689 0.067 Uiso 0.243(4) 1 calc PR A -2 H3F H 1.1068 0.0699 0.5441 0.067 Uiso 0.243(4) 1 calc PR A -2 N1S N 1.0963(3) 0.38421(16) 1.00844(14) 0.0733(8) Uani 0.903(4) 1 d PU . . C2S C 0.9958(2) 0.38602(12) 0.99419(10) 0.0394(5) Uani 0.903(4) 1 d PU . . C3S C 0.8643(3) 0.38253(17) 0.97204(13) 0.0595(7) Uani 0.903(4) 1 d PU . . H3G H 0.8563 0.3899 0.9308 0.089 Uiso 0.903(4) 1 calc PR . . H3H H 0.8414 0.4225 1.0047 0.089 Uiso 0.903(4) 1 calc PR . . H3I H 0.8060 0.3329 0.9656 0.089 Uiso 0.903(4) 1 calc PR . . N4S N 0.3584(2) 0.29433(11) 1.00027(8) 0.0439(5) Uani 0.890(3) 1 d PU . . C5S C 0.2597(2) 0.26627(11) 0.96458(9) 0.0365(5) Uani 0.890(3) 1 d PU . . C6S C 0.1363(2) 0.22994(14) 0.91844(11) 0.0492(7) Uani 0.890(3) 1 d PU . . H6D H 0.1186 0.2643 0.8980 0.074 Uiso 0.890(3) 1 calc PR . . H6E H 0.0678 0.2179 0.9413 0.074 Uiso 0.890(3) 1 calc PR . . H6F H 0.1390 0.1831 0.8849 0.074 Uiso 0.890(3) 1 calc PR . . N7S N 0.8469(3) 0.16183(13) 0.61166(17) 0.0969(11) Uani 0.955(4) 1 d PU . . C8S C 0.8778(2) 0.22453(12) 0.63684(11) 0.0446(6) Uani 0.955(4) 1 d PU . . C9S C 0.9134(2) 0.30502(12) 0.67055(11) 0.0484(6) Uani 0.955(4) 1 d PU . . H9A H 0.8846 0.3278 0.6411 0.073 Uiso 0.955(4) 1 calc PR . . H9B H 1.0074 0.3255 0.6857 0.073 Uiso 0.955(4) 1 calc PR . . H9C H 0.8724 0.3169 0.7080 0.073 Uiso 0.955(4) 1 calc PR . . N10S N 0.2823(2) 0.13167(13) 1.05020(11) 0.0590(6) Uani 0.974(4) 1 d PDU . . C11S C 0.3412(2) 0.12975(13) 1.01202(11) 0.0463(5) Uani 0.974(4) 1 d PDU . . C12S C 0.4181(2) 0.12733(16) 0.96299(13) 0.0603(7) Uani 0.974(4) 1 d PDU . . H12A H 0.4759 0.1783 0.9731 0.090 Uiso 0.974(4) 1 calc PR . . H12B H 0.3608 0.1091 0.9201 0.090 Uiso 0.974(4) 1 calc PR . . H12C H 0.4695 0.0929 0.9627 0.090 Uiso 0.974(4) 1 calc PR . . O4T O 0.1606(5) 0.2062(3) 0.6911(3) 0.0341(16) Uani 0.224(4) 1 d PD . . H3W H 0.205(3) 0.1859(17) 0.7092(16) 0.041 Uiso 0.224(4) 1 d PD . . H4W H 0.127(5) 0.172(2) 0.6530(12) 0.041 Uiso 0.224(4) 1 d PD . . O4U O 0.5966(13) 0.2553(7) 0.9172(8) 0.060(5) Uani 0.107(5) 1 d PD . . H1W H 0.654(2) 0.249(3) 0.942(3) 0.071 Uiso 0.107(5) 1 d PD . . H2W H 0.539(5) 0.2121(19) 0.900(5) 0.071 Uiso 0.107(5) 1 d PD . . Fe1 Fe 0.466137(18) 0.486577(10) 0.214646(8) 0.01381(4) Uani 1 1 d . . . Fe2 Fe 0.716290(17) 0.946257(10) 0.740693(8) 0.01307(4) Uani 1 1 d . B . N1A N 0.29701(11) 0.40509(6) 0.17390(5) 0.0156(2) Uani 1 1 d . . . C2A C 0.19240(13) 0.42876(7) 0.18784(6) 0.0167(2) Uani 1 1 d . . . C3A C 0.06650(13) 0.38164(8) 0.16555(7) 0.0202(3) Uani 1 1 d . . . H3A H -0.0035 0.4007 0.1760 0.024 Uiso 1 1 calc R . . C4A C 0.04483(14) 0.30536(8) 0.12728(7) 0.0219(3) Uani 1 1 d . . . H4A H -0.0404 0.2711 0.1114 0.026 Uiso 1 1 calc R . . C5A C 0.14977(14) 0.28060(7) 0.11296(7) 0.0210(3) Uani 1 1 d . . . H5A H 0.1372 0.2289 0.0868 0.025 Uiso 1 1 calc R . . C6A C 0.27393(13) 0.33156(7) 0.13690(6) 0.0182(3) Uani 1 1 d . . . H6A H 0.3450 0.3136 0.1266 0.022 Uiso 1 1 calc R . . C7A C 0.22625(13) 0.50914(7) 0.22738(6) 0.0181(3) Uani 1 1 d . . . H7A H 0.1620 0.5332 0.2385 0.022 Uiso 1 1 calc R . . N8A N 0.34756(11) 0.54629(6) 0.24668(5) 0.0161(2) Uani 1 1 d . . . C9A C 0.37855(13) 0.62766(7) 0.27800(6) 0.0173(3) Uani 1 1 d . . . C10A C 0.39680(13) 0.66365(7) 0.34481(6) 0.0166(2) Uani 1 1 d . . . H10A H 0.3908 0.6348 0.3714 0.020 Uiso 1 1 calc R . . C11A C 0.42433(13) 0.74306(7) 0.37339(6) 0.0167(2) Uani 1 1 d . . . C12A C 0.42212(13) 0.77461(7) 0.44459(6) 0.0185(3) Uani 1 1 d . . . O12A O 0.35232(12) 0.73242(6) 0.46450(5) 0.0289(2) Uani 1 1 d . . . C13A C 0.50156(13) 0.85287(7) 0.49277(6) 0.0166(2) Uani 1 1 d . . . C14A C 0.49605(12) 0.86412(7) 0.55782(6) 0.0164(2) Uani 1 1 d . . . H14A H 0.4386 0.8261 0.5671 0.020 Uiso 1 1 calc R . . C15A C 0.57333(12) 0.92988(7) 0.60867(6) 0.0159(2) Uani 1 1 d . . . C16A C 0.65708(13) 0.98636(7) 0.59562(6) 0.0181(3) Uani 1 1 d . . . H16A H 0.7120 1.0309 0.6302 0.022 Uiso 1 1 calc R . . C17A C 0.65915(14) 0.97667(7) 0.53184(7) 0.0197(3) Uani 1 1 d . . . H17A H 0.7137 1.0163 0.5232 0.024 Uiso 1 1 calc R . . C18A C 0.58369(13) 0.91048(7) 0.47925(6) 0.0182(3) Uani 1 1 d . . . C19A C 0.59766(15) 0.90757(8) 0.41244(7) 0.0241(3) Uani 1 1 d . . . H19A H 0.6594 0.8793 0.3979 0.029 Uiso 1 1 calc R . . H19B H 0.6348 0.9600 0.4151 0.029 Uiso 1 1 calc R . . C20A C 0.47109(15) 0.87029(7) 0.36163(7) 0.0233(3) Uani 1 1 d . . . H20A H 0.4006 0.8851 0.3818 0.028 Uiso 1 1 calc R . . H20B H 0.4783 0.8889 0.3259 0.028 Uiso 1 1 calc R . . C21A C 0.43777(13) 0.78545(7) 0.33406(6) 0.0189(3) Uani 1 1 d . . . C22A C 0.41765(15) 0.74745(8) 0.26683(7) 0.0230(3) Uani 1 1 d . . . H22A H 0.4266 0.7759 0.2400 0.028 Uiso 1 1 calc R . . C23A C 0.38497(15) 0.66914(8) 0.23847(7) 0.0221(3) Uani 1 1 d . . . H23A H 0.3671 0.6440 0.1925 0.027 Uiso 1 1 calc R . . N24A N 0.57211(11) 0.93865(6) 0.67500(5) 0.0155(2) Uani 1 1 d . . . C25A C 0.46827(13) 0.94466(7) 0.69581(7) 0.0182(3) Uani 1 1 d . . . H25A H 0.3972 0.9487 0.6701 0.022 Uiso 1 1 calc R . . C26A C 0.46578(13) 0.94497(7) 0.76033(6) 0.0174(3) Uani 1 1 d . . . N27A N 0.57944(10) 0.94194(6) 0.79056(5) 0.0155(2) Uani 1 1 d . . . C28A C 0.58242(13) 0.93189(7) 0.84690(6) 0.0193(3) Uani 1 1 d . . . H28A H 0.6606 0.9301 0.8687 0.023 Uiso 1 1 calc R . . C29A C 0.47478(14) 0.92402(8) 0.87453(7) 0.0244(3) Uani 1 1 d . . . H29A H 0.4793 0.9155 0.9139 0.029 Uiso 1 1 calc R . . C30A C 0.36064(14) 0.92862(9) 0.84441(8) 0.0259(3) Uani 1 1 d . . . H30A H 0.2867 0.9240 0.8630 0.031 Uiso 1 1 calc R . . C31A C 0.35685(13) 0.94010(8) 0.78666(7) 0.0223(3) Uani 1 1 d . . . H31A H 0.2807 0.9446 0.7654 0.027 Uiso 1 1 calc R . . N1B N 0.56333(11) 0.41523(6) 0.17988(5) 0.0165(2) Uani 1 1 d . . . C2B C 0.57677(13) 0.37160(7) 0.21489(6) 0.0173(3) Uani 1 1 d . . . C3B C 0.63137(14) 0.31339(8) 0.19546(7) 0.0221(3) Uani 1 1 d . . . H3B H 0.6388 0.2841 0.2210 0.027 Uiso 1 1 calc R . . C4B C 0.67519(14) 0.29858(9) 0.13788(7) 0.0259(3) Uani 1 1 d . . . H4B H 0.7115 0.2583 0.1228 0.031 Uiso 1 1 calc R . . C5B C 0.66509(15) 0.34329(9) 0.10315(7) 0.0266(3) Uani 1 1 d . . . H5B H 0.6959 0.3347 0.0640 0.032 Uiso 1 1 calc R . . C6B C 0.60936(14) 0.40144(8) 0.12555(7) 0.0222(3) Uani 1 1 d . . . H6B H 0.6040 0.4323 0.1013 0.027 Uiso 1 1 calc R . . C7B C 0.52778(13) 0.39348(7) 0.27388(6) 0.0171(2) Uani 1 1 d . . . H7B H 0.5308 0.3682 0.3031 0.021 Uiso 1 1 calc R . . N8B N 0.47982(10) 0.44919(6) 0.28456(5) 0.0139(2) Uani 1 1 d . . . C9B C 0.42597(12) 0.46971(7) 0.34146(6) 0.0143(2) Uani 1 1 d . . . C10B C 0.49748(12) 0.52960(7) 0.39812(6) 0.0143(2) Uani 1 1 d . . . H10B H 0.5828 0.5573 0.3994 0.017 Uiso 1 1 calc R . . C11B C 0.44519(12) 0.54987(7) 0.45363(6) 0.0139(2) Uani 1 1 d . . . C12B C 0.53778(12) 0.61400(7) 0.51184(6) 0.0149(2) Uani 1 1 d . . . O12B O 0.65290(9) 0.62669(6) 0.51141(5) 0.0239(2) Uani 1 1 d . . . C13B C 0.50069(12) 0.66549(7) 0.56946(6) 0.0135(2) Uani 1 1 d . . . C14B C 0.60716(12) 0.72278(7) 0.61571(6) 0.0147(2) Uani 1 1 d . . . H14B H 0.6922 0.7245 0.6095 0.018 Uiso 1 1 calc R . . C15B C 0.58935(12) 0.77663(7) 0.67008(6) 0.0141(2) Uani 1 1 d . . . C16B C 0.46495(12) 0.77264(7) 0.68089(6) 0.0158(2) Uani 1 1 d . . . H16B H 0.4524 0.8081 0.7190 0.019 Uiso 1 1 calc R . . C17B C 0.36063(12) 0.71677(7) 0.63570(6) 0.0159(2) Uani 1 1 d . . . H17B H 0.2763 0.7146 0.6433 0.019 Uiso 1 1 calc R . . C18B C 0.37497(12) 0.66306(7) 0.57891(6) 0.0141(2) Uani 1 1 d . . . C19B C 0.25212(12) 0.60658(7) 0.53354(6) 0.0170(2) Uani 1 1 d . . . H19C H 0.2339 0.6206 0.4958 0.020 Uiso 1 1 calc R . . H19D H 0.1800 0.6096 0.5564 0.020 Uiso 1 1 calc R . . C20B C 0.25625(13) 0.52494(7) 0.50874(6) 0.0181(3) Uani 1 1 d . . . H20C H 0.3045 0.5163 0.5442 0.022 Uiso 1 1 calc R . . H20D H 0.1671 0.4899 0.4958 0.022 Uiso 1 1 calc R . . C21B C 0.31967(12) 0.50804(7) 0.45167(6) 0.0156(2) Uani 1 1 d . . . C22B C 0.24977(13) 0.44771(8) 0.39350(7) 0.0199(3) Uani 1 1 d . . . H22B H 0.1646 0.4193 0.3917 0.024 Uiso 1 1 calc R . . C23B C 0.30114(13) 0.42837(7) 0.33858(6) 0.0185(3) Uani 1 1 d . . . H23B H 0.2519 0.3875 0.2995 0.022 Uiso 1 1 calc R . . N24B N 0.69496(10) 0.83767(6) 0.71676(5) 0.0138(2) Uani 1 1 d . . . C25B C 0.78561(12) 0.82199(7) 0.74668(6) 0.0165(2) Uani 1 1 d . . . H25B H 0.7914 0.7719 0.7343 0.020 Uiso 1 1 calc R . . C26B C 0.87823(12) 0.88565(7) 0.80043(6) 0.0158(2) Uani 1 1 d . . . N27B N 0.85147(10) 0.95241(6) 0.81063(5) 0.0149(2) Uani 1 1 d . . . C28B C 0.91914(13) 1.01290(7) 0.86429(6) 0.0185(3) Uani 1 1 d . . . H28B H 0.9013 1.0597 0.8720 0.022 Uiso 1 1 calc R . . C29B C 1.01458(13) 1.00975(8) 0.90911(7) 0.0212(3) Uani 1 1 d . . . H29B H 1.0589 1.0533 0.9473 0.025 Uiso 1 1 calc R . . C30B C 1.04425(13) 0.94266(8) 0.89752(7) 0.0210(3) Uani 1 1 d . . . H30B H 1.1105 0.9399 0.9271 0.025 Uiso 1 1 calc R . . C31B C 0.97557(13) 0.87925(8) 0.84190(7) 0.0189(3) Uani 1 1 d . . . H31B H 0.9948 0.8327 0.8325 0.023 Uiso 1 1 calc R . . N1C N 0.46458(12) 0.52231(6) 0.14253(5) 0.0191(2) Uani 1 1 d . . . C2C C 0.55748(15) 0.58876(8) 0.15555(7) 0.0239(3) Uani 1 1 d . . . C3C C 0.56363(18) 0.62665(9) 0.11363(8) 0.0350(4) Uani 1 1 d . . . H3C H 0.6293 0.6732 0.1242 0.042 Uiso 1 1 calc R . . C4C C 0.47164(19) 0.59512(10) 0.05567(8) 0.0385(4) Uani 1 1 d . . . H4C H 0.4726 0.6203 0.0262 0.046 Uiso 1 1 calc R . . C5C C 0.37852(18) 0.52664(10) 0.04137(7) 0.0332(4) Uani 1 1 d . . . H5C H 0.3160 0.5036 0.0015 0.040 Uiso 1 1 calc R . . C6C C 0.37745(15) 0.49199(8) 0.08583(7) 0.0239(3) Uani 1 1 d . . . H6C H 0.3129 0.4452 0.0759 0.029 Uiso 1 1 calc R . . C7C C 0.64544(15) 0.61628(8) 0.21836(7) 0.0233(3) Uani 1 1 d . . . H7C H 0.7152 0.6619 0.2334 0.028 Uiso 1 1 calc R . . N8C N 0.62343(11) 0.57533(6) 0.25231(5) 0.0169(2) Uani 1 1 d . . . C9C C 0.71070(12) 0.59903(7) 0.31372(6) 0.0159(2) Uani 1 1 d . . . C10C C 0.72478(13) 0.66738(7) 0.36365(6) 0.0185(3) Uani 1 1 d . . . H10C H 0.6795 0.7004 0.3565 0.022 Uiso 1 1 calc R . . C11C C 0.80525(13) 0.68884(8) 0.42501(6) 0.0185(3) Uani 1 1 d . B . C12C C 0.79738(18) 0.75985(10) 0.47637(8) 0.0391(4) Uani 1 1 d U . . O12C O 0.7151(4) 0.7863(3) 0.4621(2) 0.0318(13) Uani 0.3715(2) 1 d PU B 1 O12E O 0.6811(5) 0.7687(3) 0.4704(3) 0.0398(16) Uani 0.3170(5) 1 d PU B 2 O12F O 0.7518(6) 0.8034(3) 0.4528(3) 0.0366(14) Uani 0.3115(6) 1 d PU B 3 C13C C 0.88030(13) 0.80195(8) 0.54444(6) 0.0197(3) Uani 1 1 d . B . C14C C 0.83140(13) 0.85494(8) 0.58654(7) 0.0202(3) Uani 1 1 d . . . H14C H 0.7486 0.8582 0.5722 0.024 Uiso 1 1 calc R B . C15C C 0.90221(12) 0.90250(7) 0.64859(6) 0.0162(2) Uani 1 1 d . B . C16C C 1.02220(13) 0.89697(8) 0.67050(7) 0.0209(3) Uani 1 1 d . . . H16C H 1.0713 0.9294 0.7130 0.025 Uiso 1 1 calc R B . C17C C 1.06919(13) 0.84359(8) 0.62955(7) 0.0208(3) Uani 1 1 d . B . H17C H 1.1504 0.8393 0.6450 0.025 Uiso 1 1 calc R . . C18C C 1.00098(13) 0.79586(7) 0.56625(6) 0.0172(2) Uani 1 1 d . . . C19C C 1.05798(13) 0.73837(8) 0.52571(6) 0.0185(3) Uani 1 1 d . B . H19E H 1.1367 0.7390 0.5528 0.022 Uiso 1 1 calc R . . H19F H 1.0834 0.7523 0.4894 0.022 Uiso 1 1 calc R . . C20C C 0.96208(13) 0.65843(7) 0.49820(6) 0.0176(3) Uani 1 1 d . . . H20E H 1.0107 0.6211 0.4917 0.021 Uiso 1 1 calc R B . H20F H 0.9093 0.6529 0.5303 0.021 Uiso 1 1 calc R . . C21C C 0.87373(12) 0.64053(7) 0.43474(6) 0.0155(2) Uani 1 1 d . B . C22C C 0.85959(12) 0.57238(7) 0.38293(6) 0.0170(2) Uani 1 1 d . . . H22C H 0.9070 0.5399 0.3891 0.020 Uiso 1 1 calc R B . C23C C 0.77889(12) 0.55073(7) 0.32307(6) 0.0168(2) Uani 1 1 d . B . H23C H 0.7700 0.5038 0.2889 0.020 Uiso 1 1 calc R . . N24C N 0.85480(10) 0.95935(6) 0.69102(5) 0.0156(2) Uani 1 1 d . . . C25C C 0.92264(13) 1.02907(8) 0.70731(6) 0.0197(3) Uani 1 1 d . B . H25C H 0.9992 1.0421 0.6921 0.024 Uiso 1 1 calc R . . C26C C 0.87596(14) 1.08671(7) 0.75015(6) 0.0196(3) Uani 1 1 d . . . N27C N 0.76795(11) 1.05742(6) 0.76912(5) 0.0164(2) Uani 1 1 d . B . C28C C 0.71400(14) 1.10568(7) 0.80658(7) 0.0201(3) Uani 1 1 d . . . H28C H 0.6384 1.0858 0.8199 0.024 Uiso 1 1 calc R B . C29C C 0.76506(16) 1.18397(8) 0.82665(7) 0.0258(3) Uani 1 1 d . B . H29C H 0.7248 1.2167 0.8534 0.031 Uiso 1 1 calc R . . C30C C 0.87432(18) 1.21370(8) 0.80749(8) 0.0307(4) Uani 1 1 d . . . H30C H 0.9099 1.2670 0.8206 0.037 Uiso 1 1 calc R B . C31C C 0.93188(17) 1.16420(8) 0.76845(8) 0.0282(3) Uani 1 1 d . B . H31C H 1.0076 1.1831 0.7547 0.034 Uiso 1 1 calc R . . Cl1 Cl 0.93239(3) 0.302451(17) 0.288380(15) 0.01761(6) Uani 1 1 d U . . O1 O 0.91116(12) 0.36586(6) 0.27541(6) 0.0340(3) Uani 1 1 d U . . O2 O 0.95123(11) 0.32053(7) 0.35743(5) 0.0309(3) Uani 1 1 d U . . O3 O 1.04552(10) 0.28769(6) 0.26642(6) 0.0286(2) Uani 1 1 d U . . O4 O 0.82162(10) 0.23591(6) 0.25488(5) 0.0267(2) Uani 1 1 d U . . Cl2 Cl 0.78051(4) 0.14891(2) 0.993626(17) 0.02180(9) Uani 0.9542(12) 1 d PDU C 4 O5 O 0.75998(15) 0.21821(7) 0.99299(7) 0.0420(3) Uani 0.9542(12) 1 d PDU C 4 O6 O 0.91246(13) 0.15139(10) 0.99096(8) 0.0436(4) Uani 0.9542(12) 1 d PDU C 4 O7 O 0.75641(14) 0.14237(8) 1.05345(6) 0.0389(3) Uani 0.9542(12) 1 d PDU C 4 O8 O 0.69712(14) 0.08553(8) 0.93868(7) 0.0438(4) Uani 0.9542(12) 1 d PDU C 4 Cl2D Cl 0.7627(9) 0.1145(6) 0.9928(5) 0.041(2) Uani 0.0458(12) 1 d PDU C 5 O5D O 0.726(3) 0.1646(14) 1.0471(10) 0.0389(3) Uani 0.0458(12) 1 d PDU C 5 O6D O 0.9016(16) 0.144(2) 1.0035(18) 0.0436(4) Uani 0.0458(12) 1 d PDU C 5 O7D O 0.726(3) 0.0410(10) 0.9932(16) 0.077(8) Uani 0.0458(12) 1 d PDU C 5 O8D O 0.713(3) 0.1174(15) 0.9324(9) 0.0438(4) Uani 0.0458(12) 1 d PDU C 5 Cl3 Cl 0.07647(10) 0.43430(6) 0.84041(6) 0.0216(2) Uani 0.559(3) 1 d PDU D 4 O9 O 0.0811(4) 0.4692(2) 0.79306(17) 0.0312(8) Uani 0.559(3) 1 d PDU D 4 O10 O 0.1793(4) 0.4800(3) 0.89554(18) 0.0638(13) Uani 0.559(3) 1 d PDU D 4 O11 O 0.1024(4) 0.3620(2) 0.8133(2) 0.0562(12) Uani 0.559(3) 1 d PDU D 4 O12 O -0.0522(3) 0.4159(2) 0.8490(2) 0.0441(9) Uani 0.559(3) 1 d PDU D 4 Cl3D Cl 0.0724(2) 0.43948(13) 0.84871(12) 0.0475(6) Uani 0.441(3) 1 d PDU D 5 O9D O 0.0975(7) 0.4697(3) 0.8006(3) 0.0492(16) Uani 0.441(3) 1 d PDU D 5 O10D O 0.1472(6) 0.4925(4) 0.9106(2) 0.0696(19) Uani 0.441(3) 1 d PDU D 5 O11D O 0.0963(7) 0.3692(3) 0.8336(4) 0.076(2) Uani 0.441(3) 1 d PDU D 5 O12D O -0.0552(5) 0.4331(4) 0.8590(3) 0.0634(16) Uani 0.441(3) 1 d PDU D 5 Cl4 Cl 0.28821(13) 0.11361(8) 0.76910(7) 0.0266(3) Uani 0.511(3) 1 d PDU E 4 O13 O 0.2032(4) 0.0803(3) 0.8033(2) 0.0336(10) Uani 0.511(3) 1 d PDU E 4 O14 O 0.2641(4) 0.0597(3) 0.7051(2) 0.0555(14) Uani 0.511(3) 1 d PDU E 4 O15 O 0.4177(4) 0.1359(3) 0.8036(3) 0.0759(14) Uani 0.511(3) 1 d PDU E 4 O16 O 0.2564(5) 0.1764(3) 0.7620(3) 0.0674(12) Uani 0.511(3) 1 d PDU E 4 Cl4D Cl 0.29700(17) 0.11249(9) 0.77998(10) 0.0387(4) Uani 0.489(3) 1 d PDU E 5 O13D O 0.2096(5) 0.0737(3) 0.8095(3) 0.0439(13) Uani 0.489(3) 1 d PDU E 5 O14D O 0.2873(7) 0.0641(3) 0.7146(3) 0.0672(17) Uani 0.489(3) 1 d PDU E 5 O15D O 0.4275(4) 0.1254(3) 0.8092(3) 0.0655(17) Uani 0.489(3) 1 d PDU E 5 O16D O 0.2759(5) 0.1831(2) 0.7876(3) 0.0666(16) Uani 0.489(3) 1 d PDU E 5 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 C1T 0.039(2) 0.074(3) 0.052(2) 0.044(2) 0.0232(18) 0.020(2) C2T 0.069(3) 0.055(3) 0.063(3) 0.043(2) 0.045(2) 0.027(2) C3T 0.053(2) 0.069(3) 0.051(3) 0.015(2) 0.021(2) 0.013(2) N1U 0.053(2) 0.069(3) 0.051(3) 0.015(2) 0.021(2) 0.013(2) C2U 0.037(5) 0.067(7) 0.051(5) 0.015(4) 0.012(4) 0.023(5) C3U 0.041(5) 0.053(6) 0.050(5) 0.022(5) 0.024(4) 0.020(5) N1S 0.0552(14) 0.0752(17) 0.0747(17) 0.0294(13) -0.0060(12) 0.0023(12) C2S 0.0384(11) 0.0474(11) 0.0342(10) 0.0210(8) 0.0072(8) 0.0088(9) C3S 0.0577(14) 0.0888(18) 0.0596(14) 0.0462(13) 0.0308(11) 0.0363(13) N4S 0.0538(11) 0.0429(10) 0.0271(8) 0.0153(7) 0.0033(8) 0.0006(8) C5S 0.0483(12) 0.0337(9) 0.0211(8) 0.0088(7) 0.0102(8) 0.0030(8) C6S 0.0430(12) 0.0501(13) 0.0328(11) -0.0022(9) 0.0076(9) 0.0031(10) N7S 0.094(2) 0.0341(11) 0.139(3) 0.0215(14) 0.0224(19) -0.0038(12) C8S 0.0428(11) 0.0372(10) 0.0442(11) 0.0194(8) 0.0021(9) -0.0064(8) C9S 0.0360(11) 0.0426(11) 0.0420(11) -0.0002(9) 0.0115(9) -0.0082(9) N10S 0.0590(12) 0.0780(13) 0.0644(12) 0.0415(10) 0.0157(9) 0.0415(10) C11S 0.0357(10) 0.0524(12) 0.0481(11) 0.0164(9) -0.0047(9) 0.0193(9) C12S 0.0529(14) 0.0636(15) 0.0549(14) 0.0078(11) 0.0073(11) 0.0248(11) O4T 0.037(3) 0.030(3) 0.038(3) 0.017(2) 0.008(2) 0.010(2) O4U 0.055(9) 0.052(9) 0.069(11) 0.019(7) 0.012(7) 0.017(7) Fe1 0.01608(8) 0.01164(7) 0.00996(7) 0.00150(6) -0.00208(6) 0.00373(6) Fe2 0.01258(8) 0.01072(7) 0.01210(8) 0.00015(6) -0.00064(6) 0.00453(6) N1A 0.0182(5) 0.0129(4) 0.0118(4) 0.0021(4) -0.0019(4) 0.0040(4) C2A 0.0194(6) 0.0150(5) 0.0133(5) 0.0035(4) -0.0008(4) 0.0055(4) C3A 0.0192(6) 0.0189(6) 0.0179(6) 0.0034(5) 0.0014(5) 0.0043(5) C4A 0.0202(6) 0.0187(6) 0.0180(6) 0.0026(5) -0.0005(5) -0.0008(5) C5A 0.0254(7) 0.0134(5) 0.0160(6) 0.0004(5) -0.0007(5) 0.0016(5) C6A 0.0212(6) 0.0151(5) 0.0141(5) 0.0017(4) -0.0003(5) 0.0055(5) C7A 0.0207(6) 0.0144(5) 0.0157(6) 0.0019(4) -0.0009(5) 0.0072(5) N8A 0.0212(5) 0.0116(4) 0.0118(4) 0.0016(4) -0.0026(4) 0.0058(4) C9A 0.0197(6) 0.0124(5) 0.0161(6) 0.0025(4) -0.0030(5) 0.0058(4) C10A 0.0189(6) 0.0122(5) 0.0159(5) 0.0041(4) -0.0031(4) 0.0049(4) C11A 0.0189(6) 0.0128(5) 0.0145(5) 0.0023(4) -0.0026(4) 0.0049(4) C12A 0.0219(6) 0.0127(5) 0.0166(6) 0.0025(4) -0.0016(5) 0.0047(5) O12A 0.0387(6) 0.0175(5) 0.0195(5) 0.0026(4) 0.0041(4) -0.0032(4) C13A 0.0187(6) 0.0111(5) 0.0161(5) 0.0020(4) -0.0021(5) 0.0053(4) C14A 0.0164(6) 0.0127(5) 0.0170(6) 0.0029(4) -0.0008(4) 0.0050(4) C15A 0.0178(6) 0.0134(5) 0.0147(5) 0.0025(4) -0.0014(4) 0.0082(4) C16A 0.0215(6) 0.0105(5) 0.0177(6) 0.0016(4) -0.0027(5) 0.0054(4) C17A 0.0233(6) 0.0116(5) 0.0201(6) 0.0042(5) -0.0002(5) 0.0033(5) C18A 0.0223(6) 0.0126(5) 0.0170(6) 0.0035(4) -0.0003(5) 0.0060(5) C19A 0.0325(8) 0.0143(6) 0.0188(6) 0.0049(5) 0.0003(5) 0.0003(5) C20A 0.0362(8) 0.0122(5) 0.0189(6) 0.0056(5) -0.0021(5) 0.0070(5) C21A 0.0233(6) 0.0131(5) 0.0177(6) 0.0043(4) -0.0022(5) 0.0064(5) C22A 0.0338(7) 0.0166(6) 0.0170(6) 0.0069(5) -0.0024(5) 0.0080(5) C23A 0.0312(7) 0.0169(6) 0.0143(6) 0.0034(5) -0.0034(5) 0.0080(5) N24A 0.0168(5) 0.0106(4) 0.0153(5) 0.0012(4) -0.0011(4) 0.0052(4) C25A 0.0164(6) 0.0151(5) 0.0188(6) 0.0020(4) -0.0020(5) 0.0066(4) C26A 0.0158(6) 0.0132(5) 0.0186(6) 0.0012(4) 0.0005(5) 0.0052(4) N27A 0.0150(5) 0.0117(4) 0.0149(5) -0.0003(4) 0.0006(4) 0.0046(4) C28A 0.0181(6) 0.0186(6) 0.0166(6) 0.0021(5) 0.0012(5) 0.0054(5) C29A 0.0226(7) 0.0257(7) 0.0206(6) 0.0053(5) 0.0048(5) 0.0053(5) C30A 0.0178(6) 0.0280(7) 0.0276(7) 0.0053(6) 0.0073(5) 0.0062(5) C31A 0.0151(6) 0.0212(6) 0.0243(7) 0.0017(5) 0.0013(5) 0.0063(5) N1B 0.0154(5) 0.0162(5) 0.0133(5) 0.0015(4) -0.0006(4) 0.0045(4) C2B 0.0161(6) 0.0164(5) 0.0160(6) 0.0030(4) -0.0001(4) 0.0055(4) C3B 0.0213(6) 0.0205(6) 0.0231(6) 0.0053(5) 0.0020(5) 0.0097(5) C4B 0.0230(7) 0.0251(7) 0.0257(7) 0.0017(5) 0.0047(5) 0.0121(5) C5B 0.0267(7) 0.0294(7) 0.0194(6) 0.0020(5) 0.0072(5) 0.0109(6) C6B 0.0245(7) 0.0230(6) 0.0151(6) 0.0031(5) 0.0020(5) 0.0073(5) C7B 0.0174(6) 0.0158(5) 0.0165(6) 0.0051(4) 0.0000(5) 0.0053(4) N8B 0.0146(5) 0.0123(4) 0.0108(4) 0.0015(4) -0.0010(4) 0.0032(4) C9B 0.0167(5) 0.0123(5) 0.0126(5) 0.0041(4) 0.0000(4) 0.0048(4) C10B 0.0127(5) 0.0123(5) 0.0151(5) 0.0030(4) 0.0001(4) 0.0037(4) C11B 0.0143(5) 0.0114(5) 0.0128(5) 0.0015(4) 0.0000(4) 0.0041(4) C12B 0.0139(5) 0.0124(5) 0.0146(5) 0.0013(4) 0.0009(4) 0.0039(4) O12B 0.0131(4) 0.0249(5) 0.0212(5) -0.0044(4) 0.0017(4) 0.0043(4) C13B 0.0137(5) 0.0111(5) 0.0133(5) 0.0021(4) 0.0004(4) 0.0042(4) C14B 0.0130(5) 0.0130(5) 0.0154(5) 0.0028(4) 0.0006(4) 0.0044(4) C15B 0.0143(5) 0.0105(5) 0.0147(5) 0.0029(4) -0.0003(4) 0.0032(4) C16B 0.0165(6) 0.0131(5) 0.0158(5) 0.0023(4) 0.0036(4) 0.0055(4) C17B 0.0141(5) 0.0150(5) 0.0180(6) 0.0048(4) 0.0046(4) 0.0054(4) C18B 0.0137(5) 0.0119(5) 0.0154(5) 0.0045(4) 0.0006(4) 0.0040(4) C19B 0.0118(5) 0.0171(5) 0.0175(6) 0.0029(4) 0.0006(4) 0.0030(4) C20B 0.0163(6) 0.0155(5) 0.0179(6) 0.0034(5) 0.0039(5) 0.0013(4) C21B 0.0158(6) 0.0138(5) 0.0157(5) 0.0049(4) 0.0021(4) 0.0036(4) C22B 0.0162(6) 0.0176(6) 0.0182(6) 0.0032(5) 0.0003(5) -0.0013(5) C23B 0.0191(6) 0.0158(5) 0.0135(5) 0.0020(4) -0.0014(5) 0.0004(5) N24B 0.0135(5) 0.0121(4) 0.0121(4) 0.0007(4) 0.0010(4) 0.0042(4) C25B 0.0167(6) 0.0139(5) 0.0168(6) 0.0028(4) 0.0016(4) 0.0063(4) C26B 0.0139(5) 0.0161(5) 0.0154(5) 0.0032(4) 0.0014(4) 0.0059(4) N27B 0.0138(5) 0.0145(5) 0.0137(5) 0.0019(4) 0.0011(4) 0.0055(4) C28B 0.0183(6) 0.0173(6) 0.0154(6) 0.0014(5) 0.0006(5) 0.0060(5) C29B 0.0190(6) 0.0232(6) 0.0143(6) 0.0007(5) -0.0009(5) 0.0054(5) C30B 0.0158(6) 0.0273(6) 0.0175(6) 0.0067(5) -0.0009(5) 0.0075(5) C31B 0.0162(6) 0.0197(6) 0.0200(6) 0.0063(5) 0.0005(5) 0.0077(5) N1C 0.0227(6) 0.0174(5) 0.0131(5) 0.0036(4) -0.0015(4) 0.0046(4) C2C 0.0291(7) 0.0222(6) 0.0155(6) 0.0073(5) -0.0010(5) 0.0018(5) C3C 0.0451(10) 0.0290(7) 0.0226(7) 0.0140(6) -0.0040(7) -0.0038(7) C4C 0.0515(11) 0.0364(8) 0.0225(7) 0.0177(6) -0.0055(7) 0.0014(8) C5C 0.0413(9) 0.0326(8) 0.0176(7) 0.0095(6) -0.0084(6) 0.0039(7) C6C 0.0284(7) 0.0215(6) 0.0158(6) 0.0049(5) -0.0039(5) 0.0040(5) C7C 0.0251(7) 0.0212(6) 0.0158(6) 0.0058(5) -0.0018(5) -0.0019(5) N8C 0.0181(5) 0.0167(5) 0.0113(5) 0.0024(4) -0.0010(4) 0.0034(4) C9C 0.0141(5) 0.0174(5) 0.0116(5) 0.0036(4) 0.0001(4) 0.0010(4) C10C 0.0179(6) 0.0189(6) 0.0150(6) 0.0032(5) -0.0015(5) 0.0063(5) C11C 0.0164(6) 0.0189(6) 0.0138(6) -0.0008(4) -0.0019(5) 0.0066(5) C12C 0.0424(9) 0.0398(8) 0.0208(7) -0.0110(6) -0.0141(7) 0.0300(7) O12C 0.024(2) 0.044(3) 0.0178(19) -0.0058(17) -0.0072(17) 0.0245(17) O12E 0.024(2) 0.046(3) 0.027(2) -0.016(2) -0.0147(19) 0.025(2) O12F 0.048(3) 0.040(3) 0.018(2) -0.0017(17) -0.005(2) 0.030(2) C13C 0.0198(6) 0.0196(6) 0.0139(6) -0.0006(5) -0.0031(5) 0.0089(5) C14C 0.0172(6) 0.0189(6) 0.0176(6) -0.0004(5) -0.0032(5) 0.0075(5) C15C 0.0152(6) 0.0145(5) 0.0146(5) 0.0007(4) 0.0019(4) 0.0045(4) C16C 0.0172(6) 0.0220(6) 0.0145(6) -0.0020(5) -0.0025(5) 0.0063(5) C17C 0.0141(6) 0.0229(6) 0.0182(6) 0.0002(5) -0.0021(5) 0.0069(5) C18C 0.0159(6) 0.0179(5) 0.0147(5) 0.0027(4) 0.0011(4) 0.0059(4) C19C 0.0143(6) 0.0211(6) 0.0149(6) 0.0005(5) 0.0002(4) 0.0069(5) C20C 0.0160(6) 0.0193(6) 0.0137(5) 0.0018(4) -0.0018(4) 0.0078(5) C21C 0.0121(5) 0.0189(5) 0.0122(5) 0.0027(4) 0.0009(4) 0.0046(4) C22C 0.0151(6) 0.0178(5) 0.0153(5) 0.0034(4) 0.0013(4) 0.0054(4) C23C 0.0162(6) 0.0156(5) 0.0137(5) 0.0018(4) 0.0019(4) 0.0023(4) N24C 0.0149(5) 0.0145(5) 0.0129(5) 0.0007(4) -0.0010(4) 0.0052(4) C25C 0.0190(6) 0.0178(6) 0.0169(6) 0.0028(5) 0.0017(5) 0.0029(5) C26C 0.0225(6) 0.0144(5) 0.0155(6) 0.0015(4) -0.0008(5) 0.0029(5) N27C 0.0182(5) 0.0127(4) 0.0138(5) 0.0007(4) -0.0017(4) 0.0055(4) C28C 0.0238(6) 0.0157(6) 0.0166(6) 0.0008(5) -0.0003(5) 0.0085(5) C29C 0.0367(8) 0.0156(6) 0.0214(6) 0.0013(5) 0.0011(6) 0.0120(5) C30C 0.0455(9) 0.0124(6) 0.0274(7) 0.0028(5) 0.0038(7) 0.0060(6) C31C 0.0358(8) 0.0165(6) 0.0255(7) 0.0047(5) 0.0058(6) 0.0012(6) Cl1 0.01386(13) 0.01947(13) 0.01590(13) 0.00415(10) 0.00138(10) 0.00348(10) O1 0.0344(6) 0.0276(5) 0.0429(7) 0.0163(5) 0.0043(5) 0.0123(5) O2 0.0222(5) 0.0444(6) 0.0167(5) 0.0085(4) 0.0011(4) -0.0001(5) O3 0.0180(5) 0.0313(5) 0.0317(6) 0.0052(4) 0.0081(4) 0.0078(4) O4 0.0175(5) 0.0234(5) 0.0274(5) 0.0019(4) -0.0025(4) 0.0004(4) Cl2 0.02470(18) 0.02017(18) 0.01455(15) 0.00036(13) 0.00439(12) 0.00550(14) O5 0.0649(9) 0.0288(6) 0.0400(7) 0.0146(5) 0.0187(6) 0.0222(6) O6 0.0268(6) 0.0443(8) 0.0391(9) -0.0085(6) 0.0118(5) 0.0081(5) O7 0.0585(8) 0.0506(7) 0.0291(6) 0.0229(5) 0.0238(5) 0.0361(6) O8 0.0368(7) 0.0322(7) 0.0335(7) -0.0108(6) -0.0042(6) -0.0002(6) Cl2D 0.040(4) 0.019(4) 0.050(5) 0.004(4) 0.016(4) -0.005(4) O5D 0.0585(8) 0.0506(7) 0.0291(6) 0.0229(5) 0.0238(5) 0.0361(6) O6D 0.0268(6) 0.0443(8) 0.0391(9) -0.0085(6) 0.0118(5) 0.0081(5) O7D 0.073(18) 0.019(7) 0.095(19) 0.010(8) -0.039(17) -0.017(9) O8D 0.0368(7) 0.0322(7) 0.0335(7) -0.0108(6) -0.0042(6) -0.0002(6) Cl3 0.0158(4) 0.0232(4) 0.0226(4) 0.0090(3) 0.0028(3) 0.0006(3) O9 0.0320(14) 0.0434(14) 0.0238(12) 0.0207(11) 0.0078(10) 0.0089(11) O10 0.065(2) 0.066(2) 0.0352(17) 0.0217(15) -0.0224(16) -0.0129(18) O11 0.0508(17) 0.0374(14) 0.093(3) 0.0265(15) 0.0350(17) 0.0242(12) O12 0.0319(13) 0.0469(14) 0.072(2) 0.0339(13) 0.0307(12) 0.0193(11) Cl3D 0.0421(10) 0.0522(10) 0.0439(9) 0.0337(7) -0.0107(7) -0.0062(7) O9D 0.056(3) 0.051(2) 0.031(2) 0.0222(18) -0.0030(19) -0.004(2) O10D 0.072(3) 0.080(3) 0.027(2) 0.0233(19) -0.007(2) -0.024(3) O11D 0.071(3) 0.063(3) 0.122(5) 0.062(3) 0.037(3) 0.027(2) O12D 0.057(2) 0.115(4) 0.062(3) 0.065(3) 0.0327(19) 0.048(2) Cl4 0.0191(4) 0.0344(5) 0.0256(4) 0.0139(3) 0.0020(3) 0.0043(3) O13 0.0296(16) 0.0354(17) 0.0301(15) 0.0091(12) 0.0097(12) 0.0038(13) O14 0.0414(18) 0.073(3) 0.0284(16) 0.0079(16) 0.0100(14) -0.0079(17) O15 0.0251(18) 0.127(3) 0.087(2) 0.084(2) -0.0102(16) -0.0090(19) O16 0.068(2) 0.075(2) 0.102(3) 0.0647(19) 0.036(2) 0.0453(17) Cl4D 0.0313(6) 0.0250(5) 0.0503(9) 0.0009(5) 0.0126(6) 0.0099(4) O13D 0.035(2) 0.039(2) 0.057(3) 0.0148(18) 0.0196(18) 0.0114(16) O14D 0.122(5) 0.038(2) 0.048(2) 0.0181(17) 0.029(3) 0.029(2) O15D 0.0280(19) 0.061(2) 0.094(4) 0.011(2) 0.013(2) 0.0173(17) O16D 0.068(3) 0.0259(15) 0.117(4) 0.0259(19) 0.049(3) 0.0220(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1T C3T 1.364(13) 2_756 ? C1T C2T 1.374(6) . ? C1T H1T 0.9500 . ? C2T C3T 1.368(9) . ? C2T H2T 0.9500 . ? C3T C1T 1.364(13) 2_756 ? C3T H3T 0.9500 . ? N1U C2U 1.118(12) . ? C2U C3U 1.410(12) . ? C3U H3D 0.9800 . ? C3U H3E 0.9800 . ? C3U H3F 0.9800 . ? N1S C2S 1.123(3) . ? C2S C3S 1.444(3) . ? C3S H3G 0.9800 . ? C3S H3H 0.9800 . ? C3S H3I 0.9800 . ? N4S C5S 1.149(3) . ? C5S C6S 1.452(3) . ? C6S H6D 0.9800 . ? C6S H6E 0.9800 . ? C6S H6F 0.9800 . ? N7S C8S 1.110(3) . ? C8S C9S 1.430(3) . ? C9S H9A 0.9800 . ? C9S H9B 0.9800 . ? C9S H9C 0.9800 . ? N10S C11S 1.123(3) . ? C11S C12S 1.451(4) . ? C12S H12A 0.9800 . ? C12S H12B 0.9800 . ? C12S H12C 0.9800 . ? O4T H3W 0.852(10) . ? O4T H4W 0.851(10) . ? O4U H1W 0.851(10) . ? O4U H2W 0.851(10) . ? Fe1 N8B 1.9508(11) . ? Fe1 N1B 1.9695(11) . ? Fe1 N1C 1.9701(12) . ? Fe1 N8C 1.9784(11) . ? Fe1 N8A 1.9894(12) . ? Fe1 N1A 1.9974(11) . ? Fe2 N24B 1.9636(11) . ? Fe2 N27A 1.9681(12) . ? Fe2 N27C 1.9682(11) . ? Fe2 N24A 1.9704(11) . ? Fe2 N27B 1.9780(11) . ? Fe2 N24C 1.9958(12) . ? N1A C6A 1.3412(16) . ? N1A C2A 1.3658(18) . ? C2A C3A 1.3810(18) . ? C2A C7A 1.4510(17) . ? C3A C4A 1.3948(19) . ? C3A H3A 0.9500 . ? C4A C5A 1.381(2) . ? C4A H4A 0.9500 . ? C5A C6A 1.3919(19) . ? C5A H5A 0.9500 . ? C6A H6A 0.9500 . ? C7A N8A 1.2885(17) . ? C7A H7A 0.9500 . ? N8A C9A 1.4438(16) . ? C9A C10A 1.3852(18) . ? C9A C23A 1.3917(19) . ? C10A C11A 1.4092(17) . ? C10A H10A 0.9500 . ? C11A C21A 1.4022(19) . ? C11A C12A 1.5057(19) . ? C12A O12A 1.2212(18) . ? C12A C13A 1.5125(17) . ? C13A C14A 1.4074(19) . ? C13A C18A 1.4079(19) . ? C14A C15A 1.3874(16) . ? C14A H14A 0.9500 . ? C15A C16A 1.3943(19) . ? C15A N24A 1.4376(17) . ? C16A C17A 1.379(2) . ? C16A H16A 0.9500 . ? C17A C18A 1.4034(17) . ? C17A H17A 0.9500 . ? C18A C19A 1.504(2) . ? C19A C20A 1.525(2) . ? C19A H19A 0.9900 . ? C19A H19B 0.9900 . ? C20A C21A 1.4999(18) . ? C20A H20A 0.9900 . ? C20A H20B 0.9900 . ? C21A C22A 1.3959(19) . ? C22A C23A 1.3845(18) . ? C22A H22A 0.9500 . ? C23A H23A 0.9500 . ? N24A C25A 1.2916(18) . ? C25A C26A 1.446(2) . ? C25A H25A 0.9500 . ? C26A N27A 1.3713(17) . ? C26A C31A 1.385(2) . ? N27A C28A 1.3407(18) . ? C28A C29A 1.390(2) . ? C28A H28A 0.9500 . ? C29A C30A 1.389(2) . ? C29A H29A 0.9500 . ? C30A C31A 1.385(2) . ? C30A H30A 0.9500 . ? C31A H31A 0.9500 . ? N1B C6B 1.3368(18) . ? N1B C2B 1.3678(18) . ? C2B C3B 1.3829(19) . ? C2B C7B 1.4495(19) . ? C3B C4B 1.389(2) . ? C3B H3B 0.9500 . ? C4B C5B 1.374(2) . ? C4B H4B 0.9500 . ? C5B C6B 1.397(2) . ? C5B H5B 0.9500 . ? C6B H6B 0.9500 . ? C7B N8B 1.2908(17) . ? C7B H7B 0.9500 . ? N8B C9B 1.4380(17) . ? C9B C10B 1.3828(16) . ? C9B C23B 1.3891(18) . ? C10B C11B 1.4016(18) . ? C10B H10B 0.9500 . ? C11B C21B 1.4042(18) . ? C11B C12B 1.5060(16) . ? C12B O12B 1.2237(16) . ? C12B C13B 1.5106(17) . ? C13B C18B 1.4062(18) . ? C13B C14B 1.4089(16) . ? C14B C15B 1.3843(17) . ? C14B H14B 0.9500 . ? C15B C16B 1.3964(18) . ? C15B N24B 1.4347(15) . ? C16B C17B 1.3777(17) . ? C16B H16B 0.9500 . ? C17B C18B 1.4021(17) . ? C17B H17B 0.9500 . ? C18B C19B 1.5034(17) . ? C19B C20B 1.5245(18) . ? C19B H19C 0.9900 . ? C19B H19D 0.9900 . ? C20B C21B 1.4992(19) . ? C20B H20C 0.9900 . ? C20B H20D 0.9900 . ? C21B C22B 1.4013(17) . ? C22B C23B 1.383(2) . ? C22B H22B 0.9500 . ? C23B H23B 0.9500 . ? N24B C25B 1.2917(17) . ? C25B C26B 1.4547(17) . ? C25B H25B 0.9500 . ? C26B N27B 1.3652(16) . ? C26B C31B 1.3907(18) . ? N27B C28B 1.3409(16) . ? C28B C29B 1.3923(19) . ? C28B H28B 0.9500 . ? C29B C30B 1.383(2) . ? C29B H29B 0.9500 . ? C30B C31B 1.3926(18) . ? C30B H30B 0.9500 . ? C31B H31B 0.9500 . ? N1C C6C 1.3438(17) . ? N1C C2C 1.3599(18) . ? C2C C3C 1.383(2) . ? C2C C7C 1.4543(19) . ? C3C C4C 1.389(2) . ? C3C H3C 0.9500 . ? C4C C5C 1.384(2) . ? C4C H4C 0.9500 . ? C5C C6C 1.386(2) . ? C5C H5C 0.9500 . ? C6C H6C 0.9500 . ? C7C N8C 1.2851(18) . ? C7C H7C 0.9500 . ? N8C C9C 1.4375(16) . ? C9C C10C 1.3838(18) . ? C9C C23C 1.3973(19) . ? C10C C11C 1.4104(18) . ? C10C H10C 0.9500 . ? C11C C21C 1.4023(19) . ? C11C C12C 1.505(2) . ? C12C O12C 1.209(6) . ? C12C O12F 1.313(7) . ? C12C O12E 1.323(6) . ? C12C C13C 1.5127(19) . ? C13C C18C 1.4022(18) . ? C13C C14C 1.4062(19) . ? C14C C15C 1.3852(17) . ? C14C H14C 0.9500 . ? C15C C16C 1.3912(19) . ? C15C N24C 1.4465(16) . ? C16C C17C 1.3859(19) . ? C16C H16C 0.9500 . ? C17C C18C 1.3984(17) . ? C17C H17C 0.9500 . ? C18C C19C 1.5048(18) . ? C19C C20C 1.5291(18) . ? C19C H19E 0.9900 . ? C19C H19F 0.9900 . ? C20C C21C 1.5026(17) . ? C20C H20E 0.9900 . ? C20C H20F 0.9900 . ? C21C C22C 1.4011(17) . ? C22C C23C 1.3838(18) . ? C22C H22C 0.9500 . ? C23C H23C 0.9500 . ? N24C C25C 1.2903(17) . ? C25C C26C 1.4555(19) . ? C25C H25C 0.9500 . ? C26C N27C 1.3621(19) . ? C26C C31C 1.3884(19) . ? N27C C28C 1.3400(17) . ? C28C C29C 1.3918(19) . ? C28C H28C 0.9500 . ? C29C C30C 1.378(2) . ? C29C H29C 0.9500 . ? C30C C31C 1.397(2) . ? C30C H30C 0.9500 . ? C31C H31C 0.9500 . ? Cl1 O1 1.4394(12) . ? Cl1 O3 1.4396(11) . ? Cl1 O2 1.4409(11) . ? Cl1 O4 1.4460(10) . ? Cl2 O8 1.4287(13) . ? Cl2 O7 1.4361(13) . ? Cl2 O6 1.4403(15) . ? Cl2 O5 1.4404(14) . ? Cl2D O7D 1.407(16) . ? Cl2D O8D 1.425(16) . ? Cl2D O6D 1.446(16) . ? Cl2D O5D 1.450(15) . ? Cl3 O12 1.417(4) . ? Cl3 O10 1.424(4) . ? Cl3 O9 1.446(4) . ? Cl3 O11 1.457(4) . ? Cl3D O11D 1.404(7) . ? Cl3D O9D 1.420(6) . ? Cl3D O10D 1.421(5) . ? Cl3D O12D 1.422(6) . ? Cl4 O14 1.410(4) . ? Cl4 O16 1.417(5) . ? Cl4 O15 1.418(4) . ? Cl4 O13 1.445(5) . ? O16 H3W 1.34(2) . ? Cl4D O16D 1.421(4) . ? Cl4D O14D 1.423(5) . ? Cl4D O15D 1.424(5) . ? Cl4D O13D 1.437(6) . ? 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 C3T C1T C2T 120.3(5) 2_756 . ? C3T C1T H1T 119.8 2_756 . ? C2T C1T H1T 119.8 . . ? C3T C2T C1T 118.4(6) . . ? C3T C2T H2T 120.8 . . ? C1T C2T H2T 120.8 . . ? C1T C3T C2T 121.3(7) 2_756 . ? C1T C3T H3T 119.4 2_756 . ? C2T C3T H3T 119.4 . . ? N1U C2U C3U 174.1(16) . . ? C2U C3U H3D 109.5 . . ? C2U C3U H3E 109.5 . . ? H3D C3U H3E 109.5 . . ? C2U C3U H3F 109.5 . . ? H3D C3U H3F 109.5 . . ? H3E C3U H3F 109.5 . . ? N1S C2S C3S 175.6(3) . . ? C2S C3S H3G 109.5 . . ? C2S C3S H3H 109.5 . . ? H3G C3S H3H 109.5 . . ? C2S C3S H3I 109.5 . . ? H3G C3S H3I 109.5 . . ? H3H C3S H3I 109.5 . . ? N4S C5S C6S 178.8(3) . . ? C5S C6S H6D 109.5 . . ? C5S C6S H6E 109.5 . . ? H6D C6S H6E 109.5 . . ? C5S C6S H6F 109.5 . . ? H6D C6S H6F 109.5 . . ? H6E C6S H6F 109.5 . . ? N7S C8S C9S 177.7(3) . . ? C8S C9S H9A 109.5 . . ? C8S C9S H9B 109.5 . . ? H9A C9S H9B 109.5 . . ? C8S C9S H9C 109.5 . . ? H9A C9S H9C 109.5 . . ? H9B C9S H9C 109.5 . . ? N10S C11S C12S 179.6(2) . . ? C11S C12S H12A 109.5 . . ? C11S C12S H12B 109.5 . . ? H12A C12S H12B 109.5 . . ? C11S C12S H12C 109.5 . . ? H12A C12S H12C 109.5 . . ? H12B C12S H12C 109.5 . . ? H3W O4T H4W 104.2(16) . . ? H1W O4U H2W 104.3(17) . . ? N8B Fe1 N1B 81.03(5) . . ? N8B Fe1 N1C 175.55(5) . . ? N1B Fe1 N1C 94.95(5) . . ? N8B Fe1 N8C 97.51(4) . . ? N1B Fe1 N8C 93.32(5) . . ? N1C Fe1 N8C 80.75(5) . . ? N8B Fe1 N8A 96.59(5) . . ? N1B Fe1 N8A 172.26(5) . . ? N1C Fe1 N8A 87.64(5) . . ? N8C Fe1 N8A 94.30(5) . . ? N8B Fe1 N1A 87.46(4) . . ? N1B Fe1 N1A 92.02(5) . . ? N1C Fe1 N1A 94.62(5) . . ? N8C Fe1 N1A 173.21(5) . . ? N8A Fe1 N1A 80.48(4) . . ? N24B Fe2 N27A 91.73(5) . . ? N24B Fe2 N27C 170.62(5) . . ? N27A Fe2 N27C 94.26(5) . . ? N24B Fe2 N24A 98.86(4) . . ? N27A Fe2 N24A 81.01(5) . . ? N27C Fe2 N24A 89.22(4) . . ? N24B Fe2 N27B 80.57(4) . . ? N27A Fe2 N27B 94.72(5) . . ? N27C Fe2 N27B 91.73(4) . . ? N24A Fe2 N27B 175.69(5) . . ? N24B Fe2 N24C 92.98(5) . . ? N27A Fe2 N24C 175.22(5) . . ? N27C Fe2 N24C 81.18(5) . . ? N24A Fe2 N24C 97.42(5) . . ? N27B Fe2 N24C 86.88(5) . . ? C6A N1A C2A 117.04(11) . . ? C6A N1A Fe1 128.96(10) . . ? C2A N1A Fe1 113.98(8) . . ? N1A C2A C3A 123.70(12) . . ? N1A C2A C7A 113.27(11) . . ? C3A C2A C7A 123.02(13) . . ? C2A C3A C4A 118.25(13) . . ? C2A C3A H3A 120.9 . . ? C4A C3A H3A 120.9 . . ? C5A C4A C3A 118.66(13) . . ? C5A C4A H4A 120.7 . . ? C3A C4A H4A 120.7 . . ? C4A C5A C6A 119.82(12) . . ? C4A C5A H5A 120.1 . . ? C6A C5A H5A 120.1 . . ? N1A C6A C5A 122.52(13) . . ? N1A C6A H6A 118.7 . . ? C5A C6A H6A 118.7 . . ? N8A C7A C2A 116.85(12) . . ? N8A C7A H7A 121.6 . . ? C2A C7A H7A 121.6 . . ? C7A N8A C9A 115.78(11) . . ? C7A N8A Fe1 115.34(9) . . ? C9A N8A Fe1 127.75(9) . . ? C10A C9A C23A 120.54(12) . . ? C10A C9A N8A 121.73(12) . . ? C23A C9A N8A 117.69(11) . . ? C9A C10A C11A 120.00(12) . . ? C9A C10A H10A 120.0 . . ? C11A C10A H10A 120.0 . . ? C21A C11A C10A 119.57(12) . . ? C21A C11A C12A 124.77(11) . . ? C10A C11A C12A 115.29(12) . . ? O12A C12A C11A 116.55(11) . . ? O12A C12A C13A 118.31(12) . . ? C11A C12A C13A 125.12(12) . . ? C14A C13A C18A 119.26(11) . . ? C14A C13A C12A 113.57(12) . . ? C18A C13A C12A 127.00(12) . . ? C15A C14A C13A 120.98(12) . . ? C15A C14A H14A 119.5 . . ? C13A C14A H14A 119.5 . . ? C14A C15A C16A 119.97(12) . . ? C14A C15A N24A 120.32(12) . . ? C16A C15A N24A 119.64(11) . . ? C17A C16A C15A 119.13(11) . . ? C17A C16A H16A 120.4 . . ? C15A C16A H16A 120.4 . . ? C16A C17A C18A 122.42(13) . . ? C16A C17A H17A 118.8 . . ? C18A C17A H17A 118.8 . . ? C17A C18A C13A 118.18(12) . . ? C17A C18A C19A 116.40(12) . . ? C13A C18A C19A 125.42(11) . . ? C18A C19A C20A 113.90(13) . . ? C18A C19A H19A 108.8 . . ? C20A C19A H19A 108.8 . . ? C18A C19A H19B 108.8 . . ? C20A C19A H19B 108.8 . . ? H19A C19A H19B 107.7 . . ? C21A C20A C19A 111.88(12) . . ? C21A C20A H20A 109.2 . . ? C19A C20A H20A 109.2 . . ? C21A C20A H20B 109.2 . . ? C19A C20A H20B 109.2 . . ? H20A C20A H20B 107.9 . . ? C22A C21A C11A 119.01(12) . . ? C22A C21A C20A 118.73(12) . . ? C11A C21A C20A 122.25(12) . . ? C23A C22A C21A 121.38(13) . . ? C23A C22A H22A 119.3 . . ? C21A C22A H22A 119.3 . . ? C22A C23A C9A 119.34(12) . . ? C22A C23A H23A 120.3 . . ? C9A C23A H23A 120.3 . . ? C25A N24A C15A 118.29(11) . . ? C25A N24A Fe2 114.82(9) . . ? C15A N24A Fe2 126.86(9) . . ? N24A C25A C26A 116.55(12) . . ? N24A C25A H25A 121.7 . . ? C26A C25A H25A 121.7 . . ? N27A C26A C31A 122.53(13) . . ? N27A C26A C25A 112.82(12) . . ? C31A C26A C25A 124.26(12) . . ? C28A N27A C26A 117.87(12) . . ? C28A N27A Fe2 128.06(9) . . ? C26A N27A Fe2 113.93(9) . . ? N27A C28A C29A 122.14(13) . . ? N27A C28A H28A 118.9 . . ? C29A C28A H28A 118.9 . . ? C30A C29A C28A 119.78(14) . . ? C30A C29A H29A 120.1 . . ? C28A C29A H29A 120.1 . . ? C31A C30A C29A 118.63(14) . . ? C31A C30A H30A 120.7 . . ? C29A C30A H30A 120.7 . . ? C26A C31A C30A 118.99(13) . . ? C26A C31A H31A 120.5 . . ? C30A C31A H31A 120.5 . . ? C6B N1B C2B 117.36(12) . . ? C6B N1B Fe1 128.55(10) . . ? C2B N1B Fe1 113.95(9) . . ? N1B C2B C3B 123.06(13) . . ? N1B C2B C7B 112.45(11) . . ? C3B C2B C7B 124.49(13) . . ? C2B C3B C4B 118.63(14) . . ? C2B C3B H3B 120.7 . . ? C4B C3B H3B 120.7 . . ? C5B C4B C3B 118.79(14) . . ? C5B C4B H4B 120.6 . . ? C3B C4B H4B 120.6 . . ? C4B C5B C6B 119.78(14) . . ? C4B C5B H5B 120.1 . . ? C6B C5B H5B 120.1 . . ? N1B C6B C5B 122.33(14) . . ? N1B C6B H6B 118.8 . . ? C5B C6B H6B 118.8 . . ? N8B C7B C2B 116.34(12) . . ? N8B C7B H7B 121.8 . . ? C2B C7B H7B 121.8 . . ? C7B N8B C9B 117.14(11) . . ? C7B N8B Fe1 115.52(9) . . ? C9B N8B Fe1 126.69(8) . . ? C10B C9B C23B 120.61(12) . . ? C10B C9B N8B 120.46(11) . . ? C23B C9B N8B 118.93(11) . . ? C9B C10B C11B 120.61(12) . . ? C9B C10B H10B 119.7 . . ? C11B C10B H10B 119.7 . . ? C10B C11B C21B 119.41(11) . . ? C10B C11B C12B 113.76(11) . . ? C21B C11B C12B 126.72(11) . . ? O12B C12B C11B 116.93(11) . . ? O12B C12B C13B 117.31(11) . . ? C11B C12B C13B 125.72(11) . . ? C18B C13B C14B 119.43(11) . . ? C18B C13B C12B 126.94(11) . . ? C14B C13B C12B 113.58(11) . . ? C15B C14B C13B 120.81(12) . . ? C15B C14B H14B 119.6 . . ? C13B C14B H14B 119.6 . . ? C14B C15B C16B 119.89(11) . . ? C14B C15B N24B 122.39(11) . . ? C16B C15B N24B 117.73(11) . . ? C17B C16B C15B 119.39(12) . . ? C17B C16B H16B 120.3 . . ? C15B C16B H16B 120.3 . . ? C16B C17B C18B 122.14(12) . . ? C16B C17B H17B 118.9 . . ? C18B C17B H17B 118.9 . . ? C17B C18B C13B 118.27(11) . . ? C17B C18B C19B 116.06(11) . . ? C13B C18B C19B 125.67(11) . . ? C18B C19B C20B 113.80(11) . . ? C18B C19B H19C 108.8 . . ? C20B C19B H19C 108.8 . . ? C18B C19B H19D 108.8 . . ? C20B C19B H19D 108.8 . . ? H19C C19B H19D 107.7 . . ? C21B C20B C19B 111.48(11) . . ? C21B C20B H20C 109.3 . . ? C19B C20B H20C 109.3 . . ? C21B C20B H20D 109.3 . . ? C19B C20B H20D 109.3 . . ? H20C C20B H20D 108.0 . . ? C22B C21B C11B 118.54(12) . . ? C22B C21B C20B 118.23(12) . . ? C11B C21B C20B 123.22(11) . . ? C23B C22B C21B 121.90(12) . . ? C23B C22B H22B 119.1 . . ? C21B C22B H22B 119.1 . . ? C22B C23B C9B 118.92(11) . . ? C22B C23B H23B 120.5 . . ? C9B C23B H23B 120.5 . . ? C25B N24B C15B 119.07(11) . . ? C25B N24B Fe2 115.27(8) . . ? C15B N24B Fe2 125.67(8) . . ? N24B C25B C26B 116.02(11) . . ? N24B C25B H25B 122.0 . . ? C26B C25B H25B 122.0 . . ? N27B C26B C31B 122.55(11) . . ? N27B C26B C25B 112.63(11) . . ? C31B C26B C25B 124.48(12) . . ? C28B N27B C26B 117.93(11) . . ? C28B N27B Fe2 128.41(9) . . ? C26B N27B Fe2 113.65(8) . . ? N27B C28B C29B 122.48(13) . . ? N27B C28B H28B 118.8 . . ? C29B C28B H28B 118.8 . . ? C30B C29B C28B 119.39(12) . . ? C30B C29B H29B 120.3 . . ? C28B C29B H29B 120.3 . . ? C29B C30B C31B 119.04(13) . . ? C29B C30B H30B 120.5 . . ? C31B C30B H30B 120.5 . . ? C26B C31B C30B 118.54(12) . . ? C26B C31B H31B 120.7 . . ? C30B C31B H31B 120.7 . . ? C6C N1C C2C 118.08(12) . . ? C6C N1C Fe1 127.41(10) . . ? C2C N1C Fe1 114.26(9) . . ? N1C C2C C3C 122.66(13) . . ? N1C C2C C7C 113.11(12) . . ? C3C C2C C7C 124.20(13) . . ? C2C C3C C4C 118.53(15) . . ? C2C C3C H3C 120.7 . . ? C4C C3C H3C 120.7 . . ? C5C C4C C3C 119.17(15) . . ? C5C C4C H4C 120.4 . . ? C3C C4C H4C 120.4 . . ? C4C C5C C6C 119.26(14) . . ? C4C C5C H5C 120.4 . . ? C6C C5C H5C 120.4 . . ? N1C C6C C5C 122.28(14) . . ? N1C C6C H6C 118.9 . . ? C5C C6C H6C 118.9 . . ? N8C C7C C2C 116.22(12) . . ? N8C C7C H7C 121.9 . . ? C2C C7C H7C 121.9 . . ? C7C N8C C9C 118.07(11) . . ? C7C N8C Fe1 115.27(9) . . ? C9C N8C Fe1 126.63(9) . . ? C10C C9C C23C 120.14(12) . . ? C10C C9C N8C 120.99(12) . . ? C23C C9C N8C 118.84(11) . . ? C9C C10C C11C 121.00(13) . . ? C9C C10C H10C 119.5 . . ? C11C C10C H10C 119.5 . . ? C21C C11C C10C 119.11(12) . . ? C21C C11C C12C 126.15(12) . . ? C10C C11C C12C 114.44(12) . . ? O12C C12C O12F 25.5(3) . . ? O12C C12C O12E 24.0(4) . . ? O12F C12C O12E 49.4(4) . . ? O12C C12C C11C 116.8(3) . . ? O12F C12C C11C 113.8(3) . . ? O12E C12C C11C 113.6(3) . . ? O12C C12C C13C 115.9(3) . . ? O12F C12C C13C 113.5(3) . . ? O12E C12C C13C 114.0(3) . . ? C11C C12C C13C 127.38(13) . . ? C18C C13C C14C 119.46(12) . . ? C18C C13C C12C 126.02(13) . . ? C14C C13C C12C 114.37(12) . . ? C15C C14C C13C 120.93(12) . . ? C15C C14C H14C 119.5 . . ? C13C C14C H14C 119.5 . . ? C14C C15C C16C 119.92(12) . . ? C14C C15C N24C 121.12(12) . . ? C16C C15C N24C 118.95(11) . . ? C17C C16C C15C 119.17(12) . . ? C17C C16C H16C 120.4 . . ? C15C C16C H16C 120.4 . . ? C16C C17C C18C 122.14(13) . . ? C16C C17C H17C 118.9 . . ? C18C C17C H17C 118.9 . . ? C17C C18C C13C 118.34(12) . . ? C17C C18C C19C 118.53(12) . . ? C13C C18C C19C 123.08(11) . . ? C18C C19C C20C 111.55(11) . . ? C18C C19C H19E 109.3 . . ? C20C C19C H19E 109.3 . . ? C18C C19C H19F 109.3 . . ? C20C C19C H19F 109.3 . . ? H19E C19C H19F 108.0 . . ? C21C C20C C19C 113.20(11) . . ? C21C C20C H20E 108.9 . . ? C19C C20C H20E 108.9 . . ? C21C C20C H20F 108.9 . . ? C19C C20C H20F 108.9 . . ? H20E C20C H20F 107.8 . . ? C22C C21C C11C 118.65(11) . . ? C22C C21C C20C 118.25(12) . . ? C11C C21C C20C 123.10(11) . . ? C23C C22C C21C 122.22(12) . . ? C23C C22C H22C 118.9 . . ? C21C C22C H22C 118.9 . . ? C22C C23C C9C 118.85(12) . . ? C22C C23C H23C 120.6 . . ? C9C C23C H23C 120.6 . . ? C25C N24C C15C 116.24(12) . . ? C25C N24C Fe2 113.73(9) . . ? C15C N24C Fe2 129.13(9) . . ? N24C C25C C26C 116.67(13) . . ? N24C C25C H25C 121.7 . . ? C26C C25C H25C 121.7 . . ? N27C C26C C31C 122.49(13) . . ? N27C C26C C25C 113.45(11) . . ? C31C C26C C25C 124.02(14) . . ? C28C N27C C26C 118.26(12) . . ? C28C N27C Fe2 127.87(10) . . ? C26C N27C Fe2 113.77(9) . . ? N27C C28C C29C 122.19(14) . . ? N27C C28C H28C 118.9 . . ? C29C C28C H28C 118.9 . . ? C30C C29C C28C 119.61(14) . . ? C30C C29C H29C 120.2 . . ? C28C C29C H29C 120.2 . . ? C29C C30C C31C 118.96(14) . . ? C29C C30C H30C 120.5 . . ? C31C C30C H30C 120.5 . . ? C26C C31C C30C 118.48(15) . . ? C26C C31C H31C 120.8 . . ? C30C C31C H31C 120.8 . . ? O1 Cl1 O3 109.54(7) . . ? O1 Cl1 O2 108.95(8) . . ? O3 Cl1 O2 109.53(7) . . ? O1 Cl1 O4 109.93(7) . . ? O3 Cl1 O4 109.51(7) . . ? O2 Cl1 O4 109.37(7) . . ? O8 Cl2 O7 111.08(10) . . ? O8 Cl2 O6 108.75(9) . . ? O7 Cl2 O6 108.69(9) . . ? O8 Cl2 O5 110.13(10) . . ? O7 Cl2 O5 108.24(8) . . ? O6 Cl2 O5 109.93(10) . . ? O7D Cl2D O8D 113.3(16) . . ? O7D Cl2D O6D 111(2) . . ? O8D Cl2D O6D 105.2(18) . . ? O7D Cl2D O5D 108.5(18) . . ? O8D Cl2D O5D 112.4(16) . . ? O6D Cl2D O5D 106.0(17) . . ? O12 Cl3 O10 119.5(3) . . ? O12 Cl3 O9 107.9(3) . . ? O10 Cl3 O9 109.0(3) . . ? O12 Cl3 O11 105.4(2) . . ? O10 Cl3 O11 105.5(3) . . ? O9 Cl3 O11 109.0(3) . . ? O11D Cl3D O9D 111.5(5) . . ? O11D Cl3D O10D 111.2(5) . . ? O9D Cl3D O10D 109.7(4) . . ? O11D Cl3D O12D 110.5(4) . . ? O9D Cl3D O12D 112.2(4) . . ? O10D Cl3D O12D 101.3(4) . . ? O14 Cl4 O16 105.0(3) . . ? O14 Cl4 O15 113.6(3) . . ? O16 Cl4 O15 110.8(3) . . ? O14 Cl4 O13 107.5(3) . . ? O16 Cl4 O13 110.9(3) . . ? O15 Cl4 O13 109.0(3) . . ? Cl4 O16 H3W 131.2(14) . . ? O16D Cl4D O14D 115.0(4) . . ? O16D Cl4D O15D 109.4(3) . . ? O14D Cl4D O15D 102.1(4) . . ? O16D Cl4D O13D 109.5(4) . . ? O14D Cl4D O13D 110.0(3) . . ? O15D Cl4D O13D 110.6(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3T C1T C2T C3T -1.0(13) 2_756 . . . ? C1T C2T C3T C1T 1.0(13) . . . 2_756 ? N8B Fe1 N1A C6A -81.78(12) . . . . ? N1B Fe1 N1A C6A -0.86(12) . . . . ? N1C Fe1 N1A C6A 94.27(12) . . . . ? N8C Fe1 N1A C6A 141.0(4) . . . . ? N8A Fe1 N1A C6A -178.90(12) . . . . ? N8B Fe1 N1A C2A 96.39(9) . . . . ? N1B Fe1 N1A C2A 177.32(9) . . . . ? N1C Fe1 N1A C2A -87.55(10) . . . . ? N8C Fe1 N1A C2A -40.8(4) . . . . ? N8A Fe1 N1A C2A -0.72(9) . . . . ? C6A N1A C2A C3A -0.6(2) . . . . ? Fe1 N1A C2A C3A -179.06(11) . . . . ? C6A N1A C2A C7A -179.29(12) . . . . ? Fe1 N1A C2A C7A 2.30(14) . . . . ? N1A C2A C3A C4A 0.8(2) . . . . ? C7A C2A C3A C4A 179.33(13) . . . . ? C2A C3A C4A C5A -0.6(2) . . . . ? C3A C4A C5A C6A 0.2(2) . . . . ? C2A N1A C6A C5A 0.27(19) . . . . ? Fe1 N1A C6A C5A 178.40(10) . . . . ? C4A C5A C6A N1A -0.1(2) . . . . ? N1A C2A C7A N8A -3.41(18) . . . . ? C3A C2A C7A N8A 177.93(13) . . . . ? C2A C7A N8A C9A 171.63(11) . . . . ? C2A C7A N8A Fe1 2.83(16) . . . . ? N8B Fe1 N8A C7A -87.49(10) . . . . ? N1B Fe1 N8A C7A -15.9(4) . . . . ? N1C Fe1 N8A C7A 93.89(10) . . . . ? N8C Fe1 N8A C7A 174.43(10) . . . . ? N1A Fe1 N8A C7A -1.19(10) . . . . ? N8B Fe1 N8A C9A 105.29(11) . . . . ? N1B Fe1 N8A C9A 176.9(3) . . . . ? N1C Fe1 N8A C9A -73.32(11) . . . . ? N8C Fe1 N8A C9A 7.21(11) . . . . ? N1A Fe1 N8A C9A -168.41(11) . . . . ? C7A N8A C9A C10A 91.78(16) . . . . ? Fe1 N8A C9A C10A -101.04(14) . . . . ? C7A N8A C9A C23A -85.89(16) . . . . ? Fe1 N8A C9A C23A 81.28(15) . . . . ? C23A C9A C10A C11A -1.1(2) . . . . ? N8A C9A C10A C11A -178.70(12) . . . . ? C9A C10A C11A C21A -2.3(2) . . . . ? C9A C10A C11A C12A 171.03(12) . . . . ? C21A C11A C12A O12A 145.50(15) . . . . ? C10A C11A C12A O12A -27.49(19) . . . . ? C21A C11A C12A C13A -36.2(2) . . . . ? C10A C11A C12A C13A 150.86(13) . . . . ? O12A C12A C13A C14A 7.27(19) . . . . ? C11A C12A C13A C14A -171.05(12) . . . . ? O12A C12A C13A C18A -177.53(14) . . . . ? C11A C12A C13A C18A 4.2(2) . . . . ? C18A C13A C14A C15A -2.1(2) . . . . ? C12A C13A C14A C15A 173.46(12) . . . . ? C13A C14A C15A C16A 0.7(2) . . . . ? C13A C14A C15A N24A -176.38(12) . . . . ? C14A C15A C16A C17A 1.7(2) . . . . ? N24A C15A C16A C17A 178.78(12) . . . . ? C15A C16A C17A C18A -2.7(2) . . . . ? C16A C17A C18A C13A 1.2(2) . . . . ? C16A C17A C18A C19A -179.09(14) . . . . ? C14A C13A C18A C17A 1.24(19) . . . . ? C12A C13A C18A C17A -173.73(13) . . . . ? C14A C13A C18A C19A -178.48(13) . . . . ? C12A C13A C18A C19A 6.6(2) . . . . ? C17A C18A C19A C20A -141.42(13) . . . . ? C13A C18A C19A C20A 38.3(2) . . . . ? C18A C19A C20A C21A -82.86(16) . . . . ? C10A C11A C21A C22A 2.9(2) . . . . ? C12A C11A C21A C22A -169.80(14) . . . . ? C10A C11A C21A C20A -178.05(13) . . . . ? C12A C11A C21A C20A 9.2(2) . . . . ? C19A C20A C21A C22A -123.65(15) . . . . ? C19A C20A C21A C11A 57.31(19) . . . . ? C11A C21A C22A C23A -0.1(2) . . . . ? C20A C21A C22A C23A -179.13(14) . . . . ? C21A C22A C23A C9A -3.4(2) . . . . ? C10A C9A C23A C22A 3.9(2) . . . . ? N8A C9A C23A C22A -178.37(13) . . . . ? C14A C15A N24A C25A -67.58(16) . . . . ? C16A C15A N24A C25A 115.38(14) . . . . ? C14A C15A N24A Fe2 114.72(12) . . . . ? C16A C15A N24A Fe2 -62.33(15) . . . . ? N24B Fe2 N24A C25A 99.00(10) . . . . ? N27A Fe2 N24A C25A 8.65(9) . . . . ? N27C Fe2 N24A C25A -85.79(10) . . . . ? N27B Fe2 N24A C25A 17.0(6) . . . . ? N24C Fe2 N24A C25A -166.79(9) . . . . ? N24B Fe2 N24A C15A -83.22(10) . . . . ? N27A Fe2 N24A C15A -173.58(10) . . . . ? N27C Fe2 N24A C15A 91.99(10) . . . . ? N27B Fe2 N24A C15A -165.2(5) . . . . ? N24C Fe2 N24A C15A 10.99(10) . . . . ? C15A N24A C25A C26A 173.40(11) . . . . ? Fe2 N24A C25A C26A -8.62(15) . . . . ? N24A C25A C26A N27A 2.65(16) . . . . ? N24A C25A C26A C31A -170.40(13) . . . . ? C31A C26A N27A C28A 1.76(18) . . . . ? C25A C26A N27A C28A -171.42(11) . . . . ? C31A C26A N27A Fe2 177.77(10) . . . . ? C25A C26A N27A Fe2 4.59(13) . . . . ? N24B Fe2 N27A C28A 69.79(11) . . . . ? N27C Fe2 N27A C28A -102.98(11) . . . . ? N24A Fe2 N27A C28A 168.49(11) . . . . ? N27B Fe2 N27A C28A -10.88(11) . . . . ? N24C Fe2 N27A C28A -120.2(5) . . . . ? N24B Fe2 N27A C26A -105.73(9) . . . . ? N27C Fe2 N27A C26A 81.51(9) . . . . ? N24A Fe2 N27A C26A -7.03(9) . . . . ? N27B Fe2 N27A C26A 173.60(9) . . . . ? N24C Fe2 N27A C26A 64.2(5) . . . . ? C26A N27A C28A C29A 0.52(19) . . . . ? Fe2 N27A C28A C29A -174.84(10) . . . . ? N27A C28A C29A C30A -1.8(2) . . . . ? C28A C29A C30A C31A 0.8(2) . . . . ? N27A C26A C31A C30A -2.7(2) . . . . ? C25A C26A C31A C30A 169.68(13) . . . . ? C29A C30A C31A C26A 1.4(2) . . . . ? N8B Fe1 N1B C6B -177.22(12) . . . . ? N1C Fe1 N1B C6B 0.85(12) . . . . ? N8C Fe1 N1B C6B -80.14(12) . . . . ? N8A Fe1 N1B C6B 110.2(3) . . . . ? N1A Fe1 N1B C6B 95.67(12) . . . . ? N8B Fe1 N1B C2B 7.25(9) . . . . ? N1C Fe1 N1B C2B -174.67(9) . . . . ? N8C Fe1 N1B C2B 104.34(9) . . . . ? N8A Fe1 N1B C2B -65.4(4) . . . . ? N1A Fe1 N1B C2B -79.85(9) . . . . ? C6B N1B C2B C3B -2.09(19) . . . . ? Fe1 N1B C2B C3B 173.97(10) . . . . ? C6B N1B C2B C7B 177.85(11) . . . . ? Fe1 N1B C2B C7B -6.09(13) . . . . ? N1B C2B C3B C4B 0.3(2) . . . . ? C7B C2B C3B C4B -179.66(13) . . . . ? C2B C3B C4B C5B 1.3(2) . . . . ? C3B C4B C5B C6B -1.1(2) . . . . ? C2B N1B C6B C5B 2.31(19) . . . . ? Fe1 N1B C6B C5B -173.08(10) . . . . ? C4B C5B C6B N1B -0.8(2) . . . . ? N1B C2B C7B N8B 0.09(16) . . . . ? C3B C2B C7B N8B -179.97(12) . . . . ? C2B C7B N8B C9B 177.54(10) . . . . ? C2B C7B N8B Fe1 6.09(14) . . . . ? N1B Fe1 N8B C7B -7.35(9) . . . . ? N1C Fe1 N8B C7B -32.9(6) . . . . ? N8C Fe1 N8B C7B -99.55(10) . . . . ? N8A Fe1 N8B C7B 165.22(9) . . . . ? N1A Fe1 N8B C7B 85.10(10) . . . . ? N1B Fe1 N8B C9B -177.86(10) . . . . ? N1C Fe1 N8B C9B 156.6(5) . . . . ? N8C Fe1 N8B C9B 89.95(10) . . . . ? N8A Fe1 N8B C9B -5.29(10) . . . . ? N1A Fe1 N8B C9B -85.40(10) . . . . ? C7B N8B C9B C10B 98.26(14) . . . . ? Fe1 N8B C9B C10B -91.37(13) . . . . ? C7B N8B C9B C23B -81.68(15) . . . . ? Fe1 N8B C9B C23B 88.69(13) . . . . ? C23B C9B C10B C11B -0.21(19) . . . . ? N8B C9B C10B C11B 179.85(11) . . . . ? C9B C10B C11B C21B 0.94(19) . . . . ? C9B C10B C11B C12B 177.47(11) . . . . ? C10B C11B C12B O12B -19.97(17) . . . . ? C21B C11B C12B O12B 156.25(14) . . . . ? C10B C11B C12B C13B 157.85(12) . . . . ? C21B C11B C12B C13B -25.9(2) . . . . ? O12B C12B C13B C18B 177.57(13) . . . . ? C11B C12B C13B C18B -0.2(2) . . . . ? O12B C12B C13B C14B 0.35(18) . . . . ? C11B C12B C13B C14B -177.46(12) . . . . ? C18B C13B C14B C15B -0.15(19) . . . . ? C12B C13B C14B C15B 177.30(12) . . . . ? C13B C14B C15B C16B 2.6(2) . . . . ? C13B C14B C15B N24B -177.29(12) . . . . ? C14B C15B C16B C17B -2.7(2) . . . . ? N24B C15B C16B C17B 177.22(12) . . . . ? C15B C16B C17B C18B 0.3(2) . . . . ? C16B C17B C18B C13B 2.1(2) . . . . ? C16B C17B C18B C19B -178.77(12) . . . . ? C14B C13B C18B C17B -2.15(18) . . . . ? C12B C13B C18B C17B -179.23(12) . . . . ? C14B C13B C18B C19B 178.81(12) . . . . ? C12B C13B C18B C19B 1.7(2) . . . . ? C17B C18B C19B C20B -134.13(12) . . . . ? C13B C18B C19B C20B 44.93(18) . . . . ? C18B C19B C20B C21B -83.04(14) . . . . ? C10B C11B C21B C22B -0.96(19) . . . . ? C12B C11B C21B C22B -177.00(13) . . . . ? C10B C11B C21B C20B 179.35(12) . . . . ? C12B C11B C21B C20B 3.3(2) . . . . ? C19B C20B C21B C22B -123.10(13) . . . . ? C19B C20B C21B C11B 56.59(17) . . . . ? C11B C21B C22B C23B 0.3(2) . . . . ? C20B C21B C22B C23B 179.98(13) . . . . ? C21B C22B C23B C9B 0.5(2) . . . . ? C10B C9B C23B C22B -0.5(2) . . . . ? N8B C9B C23B C22B 179.46(12) . . . . ? C14B C15B N24B C25B -59.10(18) . . . . ? C16B C15B N24B C25B 120.99(14) . . . . ? C14B C15B N24B Fe2 121.02(12) . . . . ? C16B C15B N24B Fe2 -58.89(15) . . . . ? N27A Fe2 N24B C25B -106.24(10) . . . . ? N27C Fe2 N24B C25B 23.4(3) . . . . ? N24A Fe2 N24B C25B 172.58(10) . . . . ? N27B Fe2 N24B C25B -11.74(10) . . . . ? N24C Fe2 N24B C25B 74.59(10) . . . . ? N27A Fe2 N24B C15B 73.64(11) . . . . ? N27C Fe2 N24B C15B -156.7(3) . . . . ? N24A Fe2 N24B C15B -7.53(11) . . . . ? N27B Fe2 N24B C15B 168.15(11) . . . . ? N24C Fe2 N24B C15B -105.52(10) . . . . ? C15B N24B C25B C26B -170.53(11) . . . . ? Fe2 N24B C25B C26B 9.37(16) . . . . ? N24B C25B C26B N27B 0.80(18) . . . . ? N24B C25B C26B C31B 174.21(13) . . . . ? C31B C26B N27B C28B -2.7(2) . . . . ? C25B C26B N27B C28B 170.88(12) . . . . ? C31B C26B N27B Fe2 176.06(11) . . . . ? C25B C26B N27B Fe2 -10.39(14) . . . . ? N24B Fe2 N27B C28B -169.49(13) . . . . ? N27A Fe2 N27B C28B -78.52(12) . . . . ? N27C Fe2 N27B C28B 15.90(12) . . . . ? N24A Fe2 N27B C28B -86.8(6) . . . . ? N24C Fe2 N27B C28B 96.96(12) . . . . ? N24B Fe2 N27B C26B 11.94(9) . . . . ? N27A Fe2 N27B C26B 102.91(10) . . . . ? N27C Fe2 N27B C26B -162.67(10) . . . . ? N24A Fe2 N27B C26B 94.6(6) . . . . ? N24C Fe2 N27B C26B -81.61(10) . . . . ? C26B N27B C28B C29B 0.2(2) . . . . ? Fe2 N27B C28B C29B -178.35(11) . . . . ? N27B C28B C29B C30B 1.9(2) . . . . ? C28B C29B C30B C31B -1.5(2) . . . . ? N27B C26B C31B C30B 3.0(2) . . . . ? C25B C26B C31B C30B -169.77(13) . . . . ? C29B C30B C31B C26B -0.8(2) . . . . ? N8B Fe1 N1C C6C 113.1(6) . . . . ? N1B Fe1 N1C C6C 87.80(13) . . . . ? N8C Fe1 N1C C6C -179.63(13) . . . . ? N8A Fe1 N1C C6C -84.89(13) . . . . ? N1A Fe1 N1C C6C -4.64(13) . . . . ? N8B Fe1 N1C C2C -72.7(6) . . . . ? N1B Fe1 N1C C2C -97.99(11) . . . . ? N8C Fe1 N1C C2C -5.42(11) . . . . ? N8A Fe1 N1C C2C 89.32(11) . . . . ? N1A Fe1 N1C C2C 169.57(11) . . . . ? C6C N1C C2C C3C 1.5(2) . . . . ? Fe1 N1C C2C C3C -173.30(14) . . . . ? C6C N1C C2C C7C 179.57(14) . . . . ? Fe1 N1C C2C C7C 4.79(17) . . . . ? N1C C2C C3C C4C -0.5(3) . . . . ? C7C C2C C3C C4C -178.40(18) . . . . ? C2C C3C C4C C5C -1.0(3) . . . . ? C3C C4C C5C C6C 1.4(3) . . . . ? C2C N1C C6C C5C -1.0(2) . . . . ? Fe1 N1C C6C C5C 173.04(13) . . . . ? C4C C5C C6C N1C -0.5(3) . . . . ? N1C C2C C7C N8C -0.4(2) . . . . ? C3C C2C C7C N8C 177.64(17) . . . . ? C2C C7C N8C C9C 177.86(13) . . . . ? C2C C7C N8C Fe1 -4.17(18) . . . . ? N8B Fe1 N8C C7C -178.86(11) . . . . ? N1B Fe1 N8C C7C 99.76(11) . . . . ? N1C Fe1 N8C C7C 5.28(11) . . . . ? N8A Fe1 N8C C7C -81.62(11) . . . . ? N1A Fe1 N8C C7C -42.1(4) . . . . ? N8B Fe1 N8C C9C -1.10(12) . . . . ? N1B Fe1 N8C C9C -82.48(11) . . . . ? N1C Fe1 N8C C9C -176.96(12) . . . . ? N8A Fe1 N8C C9C 96.14(11) . . . . ? N1A Fe1 N8C C9C 135.7(4) . . . . ? C7C N8C C9C C10C 62.68(18) . . . . ? Fe1 N8C C9C C10C -115.02(13) . . . . ? C7C N8C C9C C23C -119.19(15) . . . . ? Fe1 N8C C9C C23C 63.11(16) . . . . ? C23C C9C C10C C11C -1.5(2) . . . . ? N8C C9C C10C C11C 176.65(13) . . . . ? C9C C10C C11C C21C 1.3(2) . . . . ? C9C C10C C11C C12C -172.74(15) . . . . ? C21C C11C C12C O12C -166.3(3) . . . . ? C10C C11C C12C O12C 7.3(4) . . . . ? C21C C11C C12C O12F 165.7(3) . . . . ? C10C C11C C12C O12F -20.7(4) . . . . ? C21C C11C C12C O12E -139.9(4) . . . . ? C10C C11C C12C O12E 33.6(4) . . . . ? C21C C11C C12C C13C 13.2(3) . . . . ? C10C C11C C12C C13C -173.23(17) . . . . ? O12C C12C C13C C18C -161.3(3) . . . . ? O12F C12C C13C C18C -133.4(3) . . . . ? O12E C12C C13C C18C 172.3(4) . . . . ? C11C C12C C13C C18C 19.2(3) . . . . ? O12C C12C C13C C14C 14.3(4) . . . . ? O12F C12C C13C C14C 42.3(4) . . . . ? O12E C12C C13C C14C -12.1(4) . . . . ? C11C C12C C13C C14C -165.15(18) . . . . ? C18C C13C C14C C15C 1.7(2) . . . . ? C12C C13C C14C C15C -174.24(15) . . . . ? C13C C14C C15C C16C -1.5(2) . . . . ? C13C C14C C15C N24C 177.26(13) . . . . ? C14C C15C C16C C17C 0.0(2) . . . . ? N24C C15C C16C C17C -178.75(13) . . . . ? C15C C16C C17C C18C 1.3(2) . . . . ? C16C C17C C18C C13C -1.0(2) . . . . ? C16C C17C C18C C19C -178.66(14) . . . . ? C14C C13C C18C C17C -0.4(2) . . . . ? C12C C13C C18C C17C 174.98(16) . . . . ? C14C C13C C18C C19C 177.07(14) . . . . ? C12C C13C C18C C19C -7.5(2) . . . . ? C17C C18C C19C C20C 126.90(14) . . . . ? C13C C18C C19C C20C -50.60(18) . . . . ? C18C C19C C20C C21C 86.64(14) . . . . ? C10C C11C C21C C22C -0.1(2) . . . . ? C12C C11C C21C C22C 173.24(15) . . . . ? C10C C11C C21C C20C 179.82(13) . . . . ? C12C C11C C21C C20C -6.9(2) . . . . ? C19C C20C C21C C22C 130.62(13) . . . . ? C19C C20C C21C C11C -49.26(18) . . . . ? C11C C21C C22C C23C -1.1(2) . . . . ? C20C C21C C22C C23C 179.03(13) . . . . ? C21C C22C C23C C9C 1.0(2) . . . . ? C10C C9C C23C C22C 0.3(2) . . . . ? N8C C9C C23C C22C -177.83(12) . . . . ? C14C C15C N24C C25C -116.38(15) . . . . ? C16C C15C N24C C25C 62.36(18) . . . . ? C14C C15C N24C Fe2 75.27(16) . . . . ? C16C C15C N24C Fe2 -105.99(13) . . . . ? N24B Fe2 N24C C25C -162.58(10) . . . . ? N27A Fe2 N24C C25C 27.5(6) . . . . ? N27C Fe2 N24C C25C 10.03(10) . . . . ? N24A Fe2 N24C C25C 98.08(10) . . . . ? N27B Fe2 N24C C25C -82.21(10) . . . . ? N24B Fe2 N24C C15C 6.01(11) . . . . ? N27A Fe2 N24C C15C -163.9(5) . . . . ? N27C Fe2 N24C C15C 178.62(11) . . . . ? N24A Fe2 N24C C15C -93.34(11) . . . . ? N27B Fe2 N24C C15C 86.38(11) . . . . ? C15C N24C C25C C26C -179.83(11) . . . . ? Fe2 N24C C25C C26C -9.68(16) . . . . ? N24C C25C C26C N27C 2.60(18) . . . . ? N24C C25C C26C C31C -175.10(14) . . . . ? C31C C26C N27C C28C 0.4(2) . . . . ? C25C C26C N27C C28C -177.38(12) . . . . ? C31C C26C N27C Fe2 -176.35(12) . . . . ? C25C C26C N27C Fe2 5.91(15) . . . . ? N24B Fe2 N27C C28C -132.8(3) . . . . ? N27A Fe2 N27C C28C -3.39(12) . . . . ? N24A Fe2 N27C C28C 77.54(12) . . . . ? N27B Fe2 N27C C28C -98.25(12) . . . . ? N24C Fe2 N27C C28C 175.18(12) . . . . ? N24B Fe2 N27C C26C 43.5(3) . . . . ? N27A Fe2 N27C C26C 172.94(9) . . . . ? N24A Fe2 N27C C26C -106.13(10) . . . . ? N27B Fe2 N27C C26C 78.07(10) . . . . ? N24C Fe2 N27C C26C -8.50(9) . . . . ? C26C N27C C28C C29C -0.3(2) . . . . ? Fe2 N27C C28C C29C 175.85(11) . . . . ? N27C C28C C29C C30C 0.3(2) . . . . ? C28C C29C C30C C31C -0.3(2) . . . . ? N27C C26C C31C C30C -0.4(2) . . . . ? C25C C26C C31C C30C 177.11(14) . . . . ? C29C C30C C31C C26C 0.4(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4T H3W O16 0.852(10) 1.34(2) 2.129(7) 151(4) . O4T H3W O16D 0.852(10) 1.86(2) 2.610(8) 146(4) . O4T H3W Cl4 0.852(10) 2.512(14) 3.347(6) 167(3) . O4T H3W Cl4D 0.852(10) 2.743(15) 3.576(6) 166(3) . O4T H4W N1U 0.851(10) 2.17(2) 2.985(13) 162(4) 2_656 O4U H1W O5 0.851(10) 1.88(2) 2.721(15) 170(4) . O4U H2W O15D 0.851(10) 2.14(6) 2.872(14) 144(9) . O4U H2W O15 0.851(10) 2.20(6) 2.890(14) 139(8) . _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 29.57 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.998 _refine_diff_density_min -0.416 _refine_diff_density_rms 0.061 _database_code_depnum_ccdc_archive 'CCDC 951758' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_rhl33abm2-squeezed _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C162 H132 Cl7 Fe4 N24 O34' _chemical_formula_weight 3430.47 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Abm2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y+1/2, z' '-x, y+1/2, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x, -y+1, z+1/2' '-x, y+1, z+1/2' _cell_length_a 20.7761(16) _cell_length_b 40.516(3) _cell_length_c 41.967(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 35326(5) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9710 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 23.32 _exptl_crystal_description 'thin plate frag' _exptl_crystal_colour purple _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.290 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 14136 _exptl_absorpt_coefficient_mu 0.503 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7816 _exptl_absorpt_correction_T_max 0.9905 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.197 284 100 ' ' 2 0.500 -0.034 0.193 2497 638 ' ' 3 0.000 0.000 0.440 86 30 ' ' 4 0.500 0.000 0.465 175 64 ' ' 5 0.000 0.000 0.697 284 100 ' ' 6 0.500 -0.028 0.693 2497 638 ' ' 7 0.000 0.000 0.940 86 30 ' ' 8 0.500 0.000 0.965 175 64 ' ' 9 0.332 0.250 0.411 32 17 ' ' 10 0.621 0.250 0.484 39 17 ' ' 11 0.668 0.250 0.911 32 17 ' ' 12 0.379 0.250 0.984 39 17 ' ' 13 0.500 0.500 0.465 175 64 ' ' 14 0.500 0.500 0.965 175 64 ' ' 15 1.000 0.500 0.197 281 99 ' ' 16 0.000 0.500 0.697 281 99 ' ' 17 0.000 0.500 0.440 86 30 ' ' 18 1.000 0.500 0.940 86 30 ' ' 19 0.668 0.750 0.411 32 17 ' ' 20 0.379 0.750 0.484 39 17 ' ' 21 0.332 0.750 0.911 32 17 ' ' 22 0.621 0.750 0.984 39 17 ' ' _platon_squeeze_details ; TITL rhL33Abm2 in Abm2 CELL 20.7761 40.5160 41.9670 90.00 90.00 90.00 SPGR Abm2 # Note: Atoms in Void as Cxxx and Qxxx all others C101 1.000 0.498 0.141 ! 7.37 eA-3 C102 0.957 0.752 0.312 ! 5.89 eA-3 C103 0.331 0.252 0.414 ! 5.80 eA-3 C104 0.629 0.081 0.471 ! 5.53 eA-3 C105 0.912 0.750 0.070 ! 5.42 eA-3 C106 0.394 0.565 0.467 ! 5.34 eA-3 C107 0.374 0.748 0.484 ! 5.10 eA-3 C108 0.990 0.747 0.336 ! 5.07 eA-3 C109 0.037 0.751 0.359 ! 5.00 eA-3 C110 0.433 0.532 0.468 ! 4.96 eA-3 C111 1.000 0.502 0.438 ! 4.52 eA-3 C112 0.564 0.251 0.164 ! 4.47 eA-3 C113 0.196 0.805 0.189 ! 4.42 eA-3 C114 0.948 0.751 0.055 ! 4.37 eA-3 C115 1.001 0.249 0.031 ! 3.75 eA-3 C116 0.652 0.747 0.180 ! 3.38 eA-3 C117 1.005 0.251 0.008 ! 3.20 eA-3 C118 0.645 0.394 0.139 ! 3.08 eA-3 C119 0.352 0.884 0.152 ! 3.08 eA-3 Q120 0.419 0.773 0.485 ! 3.06 eA-3 C121 0.439 0.958 0.164 ! 2.95 eA-3 C122 0.923 0.999 0.446 ! 2.90 eA-3 Q123 0.374 0.229 0.416 ! 2.90 eA-3 C124 0.500 0.501 0.305 ! 2.84 eA-3 C125 0.655 0.360 0.196 ! 2.82 eA-3 C126 0.500 1.000 0.281 ! 2.75 eA-3 C127 0.876 0.501 0.445 ! 2.65 eA-3 C128 0.441 0.464 0.163 ! 2.55 eA-3 C129 0.502 0.961 0.163 ! 2.54 eA-3 C130 0.841 0.776 0.139 ! 2.48 eA-3 C131 0.216 0.291 0.219 ! 2.47 eA-3 C132 0.187 0.268 0.235 ! 2.44 eA-3 C133 0.176 0.637 0.204 ! 2.42 eA-3 C134 0.955 0.442 0.210 ! 2.37 eA-3 C135 0.883 0.750 0.164 ! 2.30 eA-3 C136 0.330 0.710 0.248 ! 2.23 eA-3 C137 1.000 0.999 0.109 ! 2.17 eA-3 C138 0.701 0.726 0.179 ! 2.07 eA-3 C139 0.263 0.203 0.182 ! 1.99 eA-3 C140 0.709 0.210 0.131 ! 1.94 eA-3 C141 0.361 0.750 0.133 ! 1.93 eA-3 Q142 1.000 0.998 0.078 ! 1.91 eA-3 C143 0.500 0.495 0.250 ! 1.90 eA-3 C144 0.084 0.251 0.180 ! 1.85 eA-3 C145 1.001 0.541 0.227 ! 1.83 eA-3 C146 0.954 0.010 0.253 ! 1.70 eA-3 C147 0.565 0.252 0.258 ! 1.67 eA-3 C148 0.436 0.034 0.216 ! 1.62 eA-3 C149 0.145 0.793 0.182 ! 1.59 eA-3 C150 0.701 0.206 0.232 ! 1.58 eA-3 C151 0.373 0.720 0.251 ! 1.53 eA-3 C152 0.238 0.804 0.157 ! 1.48 eA-3 C153 0.578 0.490 0.171 ! 1.45 eA-3 C154 0.082 0.247 0.227 ! 1.45 eA-3 C155 0.547 0.423 0.140 ! 1.35 eA-3 C156 0.045 0.032 0.226 ! 1.34 eA-3 C157 0.013 0.006 0.237 ! 1.30 eA-3 C158 0.800 0.791 0.156 ! 1.23 eA-3 C159 0.594 0.094 0.136 ! 1.20 eA-3 C160 1.000 0.493 0.258 ! 1.17 eA-3 C161 0.195 0.810 0.229 ! 1.16 eA-3 C162 0.998 0.030 0.133 ! 1.14 eA-3 C163 0.974 0.555 0.208 ! 1.09 eA-3 C164 1.000 0.502 0.281 ! 0.98 eA-3 C165 0.598 0.256 0.227 ! 0.97 eA-3 Q166 0.544 0.064 0.450 ! 0.88 eA-3 C167 0.436 0.607 0.148 ! 0.81 eA-3 C168 0.368 0.247 0.227 ! 0.80 eA-3 Q169 0.409 0.295 0.422 ! 0.78 eA-3 C170 0.996 0.051 0.161 ! 0.77 eA-3 C171 0.334 0.839 0.173 ! 0.76 eA-3 Q172 0.501 0.657 0.452 ! 0.75 eA-3 Q173 0.309 0.752 0.477 ! 0.75 eA-3 Q174 0.945 0.249 0.039 ! 0.74 eA-3 C175 0.682 0.399 0.463 ! 0.73 eA-3 C176 1.000 1.002 0.180 ! 0.72 eA-3 C177 0.951 0.413 0.182 ! 0.72 eA-3 Q178 0.184 0.250 0.125 ! 0.71 eA-3 C179 0.753 0.171 0.229 ! 0.70 eA-3 C180 0.188 0.753 0.180 ! 0.70 eA-3 Q181 0.452 0.794 0.488 ! 0.70 eA-3 C182 0.437 1.003 0.229 ! 0.70 eA-3 Q183 0.624 0.401 0.448 ! 0.70 eA-3 Q184 0.662 0.396 0.485 ! 0.69 eA-3 Q185 0.553 0.502 0.133 ! 0.69 eA-3 Q186 0.027 0.249 0.273 ! 0.69 eA-3 Q187 0.517 0.662 0.430 ! 0.69 eA-3 Q188 0.391 0.934 0.438 ! 0.68 eA-3 Q189 0.494 0.345 0.440 ! 0.68 eA-3 C190 0.451 0.486 0.353 ! 0.68 eA-3 Q191 0.652 0.748 0.016 ! 0.67 eA-3 Q192 0.482 0.475 0.415 ! 0.67 eA-3 C193 1.000 0.498 0.203 ! 0.67 eA-3 Q194 0.612 0.368 0.242 ! 0.66 eA-3 Q195 0.316 0.750 0.094 ! 0.66 eA-3 C196 0.440 0.016 0.338 ! 0.66 eA-3 Q197 0.320 0.218 0.434 ! 0.65 eA-3 C198 0.441 0.492 0.151 ! 0.63 eA-3 Q199 0.066 0.512 0.466 ! 0.63 eA-3 C200 0.370 0.751 0.102 ! 0.63 eA-3 Q201 0.345 0.934 0.438 ! 0.63 eA-3 Q202 0.942 0.726 0.353 ! 0.62 eA-3 Q203 0.100 0.254 0.016 ! 0.62 eA-3 Q204 0.937 0.736 0.020 ! 0.61 eA-3 C205 0.329 0.752 0.234 ! 0.61 eA-3 C206 0.366 0.220 0.394 ! 0.61 eA-3 C207 0.768 0.138 0.194 ! 0.61 eA-3 Q208 0.318 0.240 0.446 ! 0.60 eA-3 Q209 0.594 0.533 0.351 ! 0.60 eA-3 Q210 0.029 0.282 0.046 ! 0.58 eA-3 Q211 0.967 0.412 0.236 ! 0.58 eA-3 Q212 0.580 0.452 0.420 ! 0.58 eA-3 Q213 0.919 0.466 0.127 ! 0.57 eA-3 Q214 0.388 0.524 0.406 ! 0.57 eA-3 C215 0.950 0.053 0.154 ! 0.57 eA-3 Q216 0.685 0.048 0.437 ! 0.55 eA-3 Q217 0.657 0.251 0.453 ! 0.55 eA-3 C218 0.419 0.251 0.227 ! 0.54 eA-3 Q219 0.925 0.966 0.435 ! 0.54 eA-3 Q220 0.455 0.023 0.264 ! 0.54 eA-3 Q221 0.959 0.543 0.448 ! 0.53 eA-3 C222 0.262 0.216 0.241 ! 0.53 eA-3 C223 0.547 0.502 0.198 ! 0.53 eA-3 Q224 0.500 0.998 0.016 ! 0.52 eA-3 Q225 0.457 0.315 0.415 ! 0.52 eA-3 C226 0.238 0.252 0.148 ! 0.52 eA-3 Q227 0.768 0.601 0.318 ! 0.52 eA-3 Q228 0.549 0.248 0.469 ! 0.52 eA-3 Q229 0.921 0.561 0.234 ! 0.52 eA-3 C230 0.570 0.749 0.180 ! 0.52 eA-3 Q231 0.526 0.944 0.214 ! 0.51 eA-3 Q232 0.277 0.408 0.076 ! 0.51 eA-3 Q233 0.238 0.251 0.070 ! 0.51 eA-3 Q234 0.330 0.230 0.140 ! 0.50 eA-3 ; _iucr_refine_instructions_details ; TITL rhL33Abm2 in Abm2 CELL 0.71073 20.7761 40.5163 41.9666 90.000 90.000 90.000 ZERR 8.00 0.0016 0.0032 0.0033 0.000 0.000 0.000 LATT -5 SYMM -X, -Y, Z SYMM X, 0.5-Y, Z SYMM -X, 0.5+Y, Z SFAC C H N O Cl Fe UNIT 1296 1056 192 272 56 32 OMIT 2 2 -2 OMIT 3 0 0 OMIT 2 10 0 OMIT 4 0 2 OMIT 5 10 4 OMIT 4 0 -2 OMIT 1 2 -14 OMIT 2 0 2 OMIT 2 0 -2 OMIT 3 6 0 L.S. 8 ACTA BOND $H FMAP 2 PLAN 20 DAMP 200 DELU $O $Cl SIMU $O $Cl EQIV $1 x, 1.5-y, z SADI 0.01 C14D C14D_$1 C14E C14E_$1 C14F C14F_$1 SADI 0.01 C14G C14G_$1 C14H C14H_$1 C14I C14I_$1 DFIX 1.44 0.01 Cl1 O1 Cl1 O2 Cl1 O3 Cl1 O4 DFIX 2.34 0.01 O1 O2 O1 O3 O1 O4 O2 O3 O3 O4 O4 O2 DFIX 1.44 0.01 Cl2 O5 Cl2 O6 Cl2 O7 Cl2 O8 DFIX 2.34 0.01 O5 O6 O5 O7 O5 O8 O6 O7 O7 O8 O8 O6 DFIX 1.44 0.01 Cl3 O9 Cl3 O10 Cl3 O11 Cl3 O12 DFIX 2.34 0.01 O9 O10 O9 O11 O9 O12 O10 O11 O11 O12 O12 O10 DFIX 1.44 0.01 Cl4 O13 Cl4 O14 Cl4 O15 DFIX 2.34 0.01 O13 O14 O14 O15 O15 O13 DFIX 1.44 0.01 Cl5 O17 Cl5 O18 Cl5 O19 DFIX 2.34 0.01 O17 O18 O18 O19 O19 O17 DFIX 1.44 0.01 Cl6 O21 Cl6 O22 DFIX 1.44 0.01 Cl7D O25D Cl7D O26D Cl7D O27D Cl7D O28D DFIX 2.34 0.01 O26D O27D O27D O28D O28D O26D DFIX 2.34 0.01 O25D O26D O25D O27D O25D O28D DFIX 1.44 0.01 Cl7 O25 Cl7 O26 Cl7 O27 Cl7 O28 DFIX 2.34 0.01 O25 O26 O25 O27 O25 O28 O26 O27 O27 O28 O28 O26 DFIX 1.44 0.01 Cl8 O29 Cl8 O30 Cl8 O31 Cl8 O32 DFIX 2.34 0.01 O29 O30 O29 O31 O29 O32 O30 O31 O31 O32 O32 O30 DFIX 1.44 0.01 Cl9 O33 Cl9 O34 Cl9 O35 Cl9 O36 SADI 0.01 O33 O34 O33 O35 O33 O36 O34 O35 O35 O36 O36 O34 TWIN SIZE 0.019 0.276 0.515 CONF WGHT 0.087400 0.000000 BASF 0.22987 FVAR 0.211630 0.515940 TEMP -173 Cl1 5 0.369961 0.447496 0.428943 11.000000 0.053250 0.077850 = 0.046690 -0.002040 -0.006000 -0.003170 O1 4 0.432706 0.443348 0.442731 11.000000 0.046780 0.105840 = 0.064690 0.005670 -0.013160 -0.002650 O2 4 0.338941 0.416978 0.423559 11.000000 0.084110 0.062230 = 0.083600 -0.018820 -0.000160 -0.008420 O3 4 0.378416 0.465058 0.399576 11.000000 0.067870 0.171400 = 0.081190 0.056250 -0.007490 -0.009720 O4 4 0.330854 0.467097 0.450326 11.000000 0.064330 0.090370 = 0.121310 -0.042060 0.015180 -0.014100 Cl2 5 0.443338 0.589649 0.257136 11.000000 0.082690 0.105790 = 0.052910 -0.022810 0.013870 -0.024200 O5 4 0.382140 0.594329 0.271683 11.000000 0.095680 0.110140 = 0.099490 -0.055660 0.048050 -0.043110 O6 4 0.480597 0.617955 0.257170 11.000000 0.211810 0.284670 = 0.161100 -0.133910 0.104780 -0.192000 O7 4 0.476891 0.565982 0.278429 11.000000 0.276720 0.407820 = 0.113920 0.023400 -0.013370 0.159530 O8 4 0.436870 0.575240 0.227087 11.000000 0.127230 0.125220 = 0.075020 -0.053430 0.008220 -0.007240 Cl3 5 0.022936 0.563991 0.360613 11.000000 0.040230 0.077340 = 0.076220 0.013220 0.001410 0.006800 O9 4 0.075798 0.550725 0.377227 11.000000 0.057000 0.087120 = 0.069310 -0.018570 -0.013580 0.020540 O10 4 0.034015 0.597136 0.351893 11.000000 0.075550 0.065470 = 0.115650 0.010030 0.033510 0.003570 O11 4 0.018241 0.544159 0.330358 11.000000 0.093550 0.106980 = 0.070570 -0.030310 -0.009880 0.005610 O12 4 -0.036568 0.558991 0.376316 11.000000 0.058740 0.092450 = 0.098740 0.007890 0.012050 -0.005000 Cl4 5 0.263214 0.250000 0.324418 10.500000 0.048100 0.044240 = 0.044250 0.000000 -0.009180 0.000000 O13 4 0.196473 0.250000 0.316153 10.500000 0.057620 0.050580 = 0.106660 0.000000 -0.040390 0.000000 O14 4 0.276652 0.279213 0.342566 11.000000 0.060460 0.060790 = 0.062930 -0.018570 -0.004240 -0.009190 O15 4 0.302862 0.250000 0.296536 10.500000 0.101330 0.056990 = 0.056890 0.000000 0.023840 0.000000 Cl5 5 0.303599 0.250000 0.073004 10.500000 0.072990 0.061530 = 0.034820 0.000000 0.001510 0.000000 O17 4 0.239518 0.250000 0.085244 10.500000 0.110920 0.196300 = 0.162920 0.000000 0.090420 0.000000 O18 4 0.349365 0.250000 0.098305 10.500000 0.174620 0.081320 = 0.065840 0.000000 -0.066530 0.000000 O19 4 0.313847 0.278826 0.054360 11.000000 0.165400 0.053540 = 0.037340 0.011810 -0.005220 -0.001120 Cl6 5 0.500000 0.500000 0.070300 10.500000 0.043570 0.042280 = 0.036660 0.000000 0.000000 0.005970 O21 4 0.478480 0.526556 0.090296 11.000000 0.062340 0.054740 = 0.047950 -0.022220 -0.006730 0.014190 O22 4 0.448203 0.488793 0.050749 11.000000 0.073820 0.060780 = 0.049260 -0.014950 -0.028470 0.008180 PART 1 Cl7 5 0.030163 0.685647 0.441418 21.000000 0.051240 0.045420 = 0.038580 0.011070 -0.011780 -0.000320 O25 4 -0.037053 0.692402 0.440442 21.000000 0.030710 0.090350 = 0.203640 -0.010840 0.001430 0.003290 O26 4 0.061362 0.704184 0.466535 21.000000 0.093850 0.081920 = 0.055320 -0.016200 0.005770 -0.025480 O27 4 0.058475 0.695825 0.411440 21.000000 0.110890 0.090680 = 0.050900 0.011200 0.013760 0.015510 O28 4 0.040548 0.651159 0.445912 21.000000 0.074310 0.043450 = 0.103720 0.019400 -0.019880 -0.007830 PART 2 Cl7D 5 0.018715 0.690465 0.444906 -21.000000 0.088280 0.040930 = 0.045600 -0.002500 -0.021630 0.005710 O25D 4 0.008549 0.720625 0.427750 -21.000000 0.268610 0.149570 = 0.122670 0.097780 0.091340 0.099660 O26D 4 -0.010954 0.693731 0.475404 -21.000000 0.092460 0.097170 = 0.044600 0.010960 -0.011700 -0.036390 O27D 4 0.087274 0.686017 0.448441 -21.000000 0.066900 0.144650 = 0.104990 -0.040820 -0.021150 -0.028780 O28D 4 -0.006814 0.663344 0.427662 -21.000000 0.132470 0.186900 = 0.159330 -0.113960 -0.051990 -0.037240 PART 0 Cl8 5 0.999498 0.437431 0.017034 11.000000 0.057520 0.080280 = 0.064830 0.021010 -0.013540 -0.010770 O29 4 0.984601 0.405014 0.028722 11.000000 0.063730 0.061160 = 0.065140 0.006960 -0.006360 -0.001730 O30 4 0.942188 0.455159 0.008908 11.000000 0.066710 0.075270 = 0.083600 0.007690 0.007730 0.015430 O31 4 1.037842 0.434526 -0.010690 11.000000 0.126590 0.274920 = 0.181010 0.171320 0.115570 0.115130 O32 4 1.033012 0.455110 0.041007 11.000000 0.359110 0.156760 = 0.218130 0.086200 -0.230740 -0.149320 Cl9 5 0.516563 0.684360 0.451481 10.500000 0.045540 0.058890 = 0.043740 -0.001460 0.003020 0.004560 O33 4 0.516266 0.650799 0.448020 10.500000 0.033890 0.013070 = 0.069270 0.006670 -0.046200 -0.004510 O34 4 0.579256 0.699214 0.447920 10.500000 0.055340 0.063460 = 0.374420 -0.024290 0.001590 -0.023290 O35 4 0.471408 0.700956 0.431727 10.500000 0.151040 0.082240 = 0.141140 0.010340 -0.071060 0.046340 O36 4 0.494911 0.692104 0.484838 10.500000 0.439380 0.131540 = 0.044420 -0.012290 0.064790 -0.173840 Fe1 6 0.232460 0.403265 0.311850 11.000000 0.045970 0.034580 = 0.027320 0.001730 -0.000710 -0.000410 N1A 3 0.309513 0.389379 0.335533 11.000000 0.048170 0.039420 = 0.032990 -0.002280 -0.005550 -0.004400 N2A 3 0.296759 0.431791 0.290959 11.000000 0.046520 0.031810 = 0.041460 -0.001220 0.007580 0.001380 N3A 3 0.309677 0.436715 0.102850 11.000000 0.044630 0.056110 = 0.028990 0.007840 0.006640 -0.012250 N4A 3 0.333328 0.394779 0.059054 11.000000 0.058310 0.043160 = 0.039250 0.002000 0.013480 -0.000120 N1B 3 0.214256 0.442546 0.337373 11.000000 0.052280 0.040520 = 0.030250 0.005930 -0.006220 -0.001900 N2B 3 0.152436 0.418096 0.290381 11.000000 0.044050 0.040650 = 0.024220 0.010160 0.003090 -0.000970 N3B 3 0.168651 0.422679 0.097806 11.000000 0.046160 0.044880 = 0.028260 0.000680 -0.003210 -0.003150 N4B 3 0.236045 0.447394 0.052136 11.000000 0.065770 0.040570 = 0.021010 -0.002810 0.005430 -0.005060 N1C 3 0.171270 0.374159 0.334815 11.000000 0.042770 0.048380 = 0.018890 0.002690 0.007230 0.014340 N2C 3 0.245782 0.361762 0.287798 11.000000 0.039730 0.042560 = 0.029550 0.004140 -0.005080 -0.000580 N3C 3 0.264864 0.366300 0.102478 11.000000 0.050760 0.039690 = 0.026110 -0.005570 0.004440 -0.004130 N4C 3 0.195788 0.378873 0.052797 11.000000 0.065240 0.035300 = 0.017350 -0.000500 0.001240 0.002820 C1A 1 0.365316 0.401052 0.323216 11.000000 0.044940 0.045100 = 0.045420 -0.018070 0.001430 -0.006690 C2A 1 0.423969 0.389680 0.334506 11.000000 0.031190 0.067670 = 0.070170 0.009580 -0.005490 -0.004400 AFIX 43 H2AA 2 0.462612 0.397796 0.325283 11.000000 -1.200000 AFIX 0 C3A 1 0.427435 0.367304 0.358339 11.000000 0.058830 0.054210 = 0.053250 -0.002170 -0.017910 0.008530 AFIX 43 H3AA 2 0.467741 0.360084 0.366445 11.000000 -1.200000 AFIX 0 C4A 1 0.371058 0.355501 0.370296 11.000000 0.054340 0.047790 = 0.046190 -0.007530 -0.009750 0.006150 AFIX 43 H4AA 2 0.372026 0.339286 0.386640 11.000000 -1.200000 AFIX 0 C5A 1 0.312858 0.366596 0.359172 11.000000 0.044270 0.046750 = 0.031030 -0.000170 -0.003960 0.006170 AFIX 43 H5AA 2 0.274242 0.358185 0.368174 11.000000 -1.200000 AFIX 0 C6A 1 0.355335 0.425856 0.299468 11.000000 0.050880 0.035070 = 0.031920 0.001410 -0.002650 -0.008510 AFIX 43 H6AA 2 0.390446 0.437507 0.290315 11.000000 -1.200000 AFIX 0 C7A 1 0.285199 0.460742 0.271549 11.000000 0.049110 0.041900 = 0.032700 0.004770 0.008580 -0.004680 C8A 1 0.245568 0.459082 0.245012 11.000000 0.045010 0.032170 = 0.023000 -0.003390 0.006650 -0.009450 AFIX 43 H8AA 2 0.223612 0.439123 0.240220 11.000000 -1.200000 AFIX 0 C9A 1 0.237732 0.486424 0.225363 11.000000 0.042790 0.047650 = 0.027010 -0.007250 0.005860 0.000420 C10A 1 0.270569 0.516053 0.232170 11.000000 0.065860 0.044370 = 0.036800 0.008300 0.003390 0.004500 C11A 1 0.308867 0.516689 0.260605 11.000000 0.092510 0.040570 = 0.044270 -0.003200 -0.008630 -0.013320 AFIX 43 H11A 2 0.329892 0.536585 0.266530 11.000000 -1.200000 AFIX 0 C12A 1 0.315714 0.489810 0.279063 11.000000 0.089080 0.050270 = 0.027800 -0.006820 -0.005780 -0.019570 AFIX 43 H12A 2 0.342004 0.490920 0.297553 11.000000 -1.200000 AFIX 0 C13A 1 0.195650 0.483963 0.196005 11.000000 0.048490 0.038450 = 0.033950 -0.000620 0.004520 -0.003390 AFIX 13 H13A 2 0.163133 0.502145 0.196721 11.000000 -1.200000 AFIX 0 C14A 1 0.272045 0.547230 0.212402 11.000000 0.116820 0.043880 = 0.027780 -0.001990 0.007560 -0.005590 AFIX 23 H14A 2 0.252919 0.564992 0.225546 11.000000 -1.200000 H14B 2 0.317864 0.553054 0.209185 11.000000 -1.200000 AFIX 0 C15A 1 0.240239 0.548667 0.180483 11.000000 0.116350 0.037050 = 0.051560 -0.001380 0.018730 -0.010010 AFIX 23 H15A 2 0.252944 0.569499 0.169879 11.000000 -1.200000 H15B 2 0.193040 0.549336 0.183662 11.000000 -1.200000 AFIX 0 C16A 1 0.256413 0.519555 0.158016 11.000000 0.078990 0.038190 = 0.035560 0.011320 0.007600 0.007360 C17A 1 0.235512 0.487813 0.165811 11.000000 0.057280 0.042270 = 0.032500 -0.004510 -0.008460 -0.003360 C18A 1 0.250690 0.461850 0.148178 11.000000 0.045280 0.045120 = 0.030420 0.005280 -0.009580 -0.007900 AFIX 43 H18A 2 0.233876 0.440784 0.153614 11.000000 -1.200000 AFIX 0 C19A 1 0.290697 0.464912 0.121931 11.000000 0.065090 0.037140 = 0.021660 -0.015410 0.006800 -0.008510 C20A 1 0.311703 0.496753 0.112986 11.000000 0.084270 0.049000 = 0.047800 0.010240 0.014780 -0.006970 AFIX 43 H20A 2 0.337466 0.499759 0.094511 11.000000 -1.200000 AFIX 0 C21A 1 0.294267 0.523318 0.131445 11.000000 0.113660 0.044710 = 0.036650 -0.005610 0.014440 -0.028030 AFIX 43 H21A 2 0.308725 0.544749 0.125691 11.000000 -1.200000 AFIX 0 C22A 1 0.370006 0.433431 0.095855 11.000000 0.056370 0.043300 = 0.042540 0.004410 -0.011600 -0.010830 AFIX 43 H22A 2 0.402198 0.446794 0.105447 11.000000 -1.200000 AFIX 0 C23A 1 0.385580 0.408591 0.072900 11.000000 0.063940 0.061650 = 0.047840 0.016150 0.010590 -0.014080 C24A 1 0.448374 0.397713 0.065632 11.000000 0.062270 0.080630 = 0.067360 0.014800 0.016470 -0.005570 AFIX 43 H24A 2 0.484916 0.407427 0.075492 11.000000 -1.200000 AFIX 0 C25A 1 0.454996 0.372838 0.044027 11.000000 0.083010 0.048360 = 0.088630 0.008290 0.034400 -0.002550 AFIX 43 H25A 2 0.496739 0.364727 0.039122 11.000000 -1.200000 AFIX 0 C26A 1 0.403003 0.359499 0.029440 11.000000 0.077800 0.053420 = 0.065260 -0.004690 0.033420 0.007460 AFIX 43 H26A 2 0.407966 0.342387 0.014161 11.000000 -1.200000 AFIX 0 C27A 1 0.342016 0.371378 0.037289 11.000000 0.078650 0.045560 = 0.058220 0.001540 0.023610 0.003480 AFIX 43 H27A 2 0.305506 0.362450 0.026732 11.000000 -1.200000 AFIX 0 C1B 1 0.162223 0.460164 0.328393 11.000000 0.048660 0.035910 = 0.034550 0.010750 0.006370 -0.003500 C2B 1 0.143088 0.488753 0.343012 11.000000 0.051320 0.051870 = 0.039610 -0.000220 0.006120 0.005190 AFIX 43 H2BA 2 0.106108 0.500456 0.335968 11.000000 -1.200000 AFIX 0 C3B 1 0.180047 0.500161 0.368779 11.000000 0.053780 0.040460 = 0.055120 -0.000170 -0.011790 0.010560 AFIX 43 H3BA 2 0.167252 0.519431 0.380012 11.000000 -1.200000 AFIX 0 C4B 1 0.234254 0.483610 0.377682 11.000000 0.058410 0.051080 = 0.037370 -0.002970 0.001570 0.001230 AFIX 43 H4BA 2 0.260574 0.491841 0.394400 11.000000 -1.200000 AFIX 0 C5B 1 0.251319 0.453300 0.361361 11.000000 0.045540 0.041220 = 0.044990 -0.005070 -0.007390 0.000690 AFIX 43 H5BA 2 0.288387 0.441192 0.367608 11.000000 -1.200000 AFIX 0 C6B 1 0.127757 0.444528 0.302909 11.000000 0.047520 0.044210 = 0.028870 -0.000650 0.006360 -0.003290 AFIX 43 H6BA 2 0.088090 0.453244 0.295426 11.000000 -1.200000 AFIX 0 C7B 1 0.113674 0.398812 0.269152 11.000000 0.049370 0.036100 = 0.021340 -0.003480 -0.002180 0.008090 C8B 1 0.141372 0.385067 0.241863 11.000000 0.045120 0.032290 = 0.036710 0.018790 -0.006170 -0.010940 AFIX 43 H8BA 2 0.185530 0.388889 0.237289 11.000000 -1.200000 AFIX 0 C9B 1 0.104378 0.365739 0.221301 11.000000 0.043850 0.029540 = 0.039760 0.006070 -0.002870 0.005260 C10B 1 0.038444 0.359266 0.228778 11.000000 0.047650 0.056140 = 0.041790 0.003690 -0.010330 -0.013400 C11B 1 0.012727 0.373396 0.255940 11.000000 0.036680 0.070190 = 0.036240 -0.000910 0.007520 -0.006060 AFIX 43 H11B 2 -0.031285 0.369534 0.260818 11.000000 -1.200000 AFIX 0 C12B 1 0.048857 0.393033 0.276363 11.000000 0.044800 0.042640 = 0.026180 0.002150 0.006230 -0.003280 AFIX 43 H12B 2 0.029909 0.402369 0.294889 11.000000 -1.200000 AFIX 0 C13B 1 0.133118 0.350733 0.192054 11.000000 0.046920 0.031430 = 0.035500 -0.002180 0.000840 -0.003650 AFIX 13 H13B 2 0.120869 0.326892 0.190940 11.000000 -1.200000 AFIX 0 C14B 1 -0.000454 0.337548 0.206829 11.000000 0.065120 0.092180 = 0.047010 0.000220 -0.000010 -0.037150 AFIX 23 H14C 2 0.022141 0.316162 0.204582 11.000000 -1.200000 H14D 2 -0.042497 0.333076 0.217058 11.000000 -1.200000 AFIX 0 C15B 1 -0.012574 0.351060 0.174365 11.000000 0.059680 0.119220 = 0.037830 0.013380 -0.015330 -0.041770 AFIX 23 H15C 2 -0.048046 0.367237 0.176409 11.000000 -1.200000 H15D 2 -0.029258 0.332628 0.161265 11.000000 -1.200000 AFIX 0 C16B 1 0.039883 0.367573 0.155142 11.000000 0.045790 0.050270 = 0.034340 -0.002120 -0.001530 -0.009910 C17B 1 0.106175 0.368970 0.162289 11.000000 0.041870 0.033290 = 0.026650 -0.005210 0.005290 -0.003330 C18B 1 0.146867 0.387247 0.143244 11.000000 0.037530 0.031910 = 0.038460 -0.006640 -0.001070 0.001750 AFIX 43 H18B 2 0.191157 0.388797 0.148669 11.000000 -1.200000 AFIX 0 C19B 1 0.124607 0.403242 0.116603 11.000000 0.043380 0.041460 = 0.025990 -0.008470 -0.000910 0.007630 C20B 1 0.061371 0.400958 0.108273 11.000000 0.054470 0.041530 = 0.031800 0.001810 0.000180 0.003940 AFIX 43 H20B 2 0.045814 0.411782 0.089728 11.000000 -1.200000 AFIX 0 C21B 1 0.020146 0.382666 0.127188 11.000000 0.044790 0.066990 = 0.035660 -0.008390 -0.012980 -0.002280 AFIX 43 H21B 2 -0.023459 0.380361 0.120748 11.000000 -1.200000 AFIX 0 C22B 1 0.145242 0.448852 0.084891 11.000000 0.053750 0.028530 = 0.050710 -0.005370 -0.007680 -0.004510 AFIX 43 H22B 2 0.104972 0.457533 0.091581 11.000000 -1.200000 AFIX 0 C23B 1 0.181674 0.464602 0.060065 11.000000 0.080090 0.032650 = 0.020620 -0.007680 0.002560 -0.004090 C24B 1 0.161774 0.492385 0.043545 11.000000 0.086690 0.041940 = 0.038550 -0.000090 0.003150 0.003930 AFIX 43 H24B 2 0.121751 0.502464 0.048561 11.000000 -1.200000 AFIX 0 C25B 1 0.198660 0.504960 0.020668 11.000000 0.117870 0.034170 = 0.064420 -0.000090 0.032480 0.008800 AFIX 43 H25B 2 0.186579 0.524595 0.009838 11.000000 -1.200000 AFIX 0 C26B 1 0.256917 0.488128 0.012840 11.000000 0.127730 0.051180 = 0.031500 0.008900 0.012330 -0.022420 AFIX 43 H26B 2 0.284446 0.496336 -0.003405 11.000000 -1.200000 AFIX 0 C27B 1 0.272563 0.459752 0.029256 11.000000 0.084920 0.044090 = 0.036620 0.001710 0.013230 -0.005880 AFIX 43 H27B 2 0.311288 0.448592 0.023887 11.000000 -1.200000 AFIX 0 C1C 1 0.162270 0.344336 0.320866 11.000000 0.038830 0.027860 = 0.035000 0.005110 -0.009790 -0.003490 C2C 1 0.114734 0.323067 0.330770 11.000000 0.036820 0.034630 = 0.042270 0.002880 -0.000010 0.005310 AFIX 43 H2CA 2 0.109292 0.302282 0.320646 11.000000 -1.200000 AFIX 0 C3C 1 0.076036 0.332032 0.354955 11.000000 0.037320 0.050680 = 0.040730 0.025250 0.001090 0.004500 AFIX 43 H3CA 2 0.042362 0.317674 0.361464 11.000000 -1.200000 AFIX 0 C4C 1 0.084430 0.361684 0.370439 11.000000 0.043100 0.037110 = 0.042630 0.017730 0.002930 0.013310 AFIX 43 H4CA 2 0.057971 0.367866 0.387910 11.000000 -1.200000 AFIX 0 C5C 1 0.133586 0.382336 0.359355 11.000000 0.052550 0.043550 = 0.037370 0.011770 0.000690 0.006420 AFIX 43 H5CA 2 0.140386 0.402917 0.369665 11.000000 -1.200000 AFIX 0 C6C 1 0.209736 0.337823 0.296231 11.000000 0.040780 0.026110 = 0.038580 0.000640 -0.000240 0.001990 AFIX 43 H6CA 2 0.213759 0.316610 0.286795 11.000000 -1.200000 AFIX 0 C7C 1 0.300723 0.353055 0.268421 11.000000 0.029180 0.036900 = 0.031600 0.013760 -0.001160 0.006010 C8C 1 0.320250 0.374389 0.244628 11.000000 0.033450 0.049350 = 0.025850 -0.011640 0.002340 0.006220 AFIX 43 H8CA 2 0.297489 0.394328 0.240769 11.000000 -1.200000 AFIX 0 C9C 1 0.375147 0.365942 0.225980 11.000000 0.035950 0.045240 = 0.033400 -0.006550 -0.013680 -0.007260 C10C 1 0.408170 0.336346 0.231494 11.000000 0.030260 0.059180 = 0.033040 -0.009130 -0.003170 -0.004760 C11C 1 0.385747 0.316268 0.255490 11.000000 0.054510 0.044570 = 0.030310 -0.004580 -0.018410 0.013350 AFIX 43 H11C 2 0.407288 0.295930 0.259115 11.000000 -1.200000 AFIX 0 C12C 1 0.333678 0.323956 0.274648 11.000000 0.045200 0.044450 = 0.033240 -0.000300 0.003620 -0.003120 AFIX 43 H12C 2 0.320882 0.309776 0.291526 11.000000 -1.200000 AFIX 0 C13C 1 0.393995 0.389525 0.199049 11.000000 0.036650 0.044620 = 0.045900 -0.010800 0.002350 -0.006900 AFIX 13 H13C 2 0.440458 0.395553 0.201248 11.000000 -1.200000 AFIX 0 C14C 1 0.467040 0.324317 0.212907 11.000000 0.032620 0.068470 = 0.062390 -0.012020 -0.000440 0.019310 AFIX 23 H14E 2 0.504771 0.326435 0.227169 11.000000 -1.200000 H14F 2 0.460952 0.300454 0.208826 11.000000 -1.200000 AFIX 0 C15C 1 0.484691 0.340195 0.181611 11.000000 0.027390 0.069590 = 0.041690 -0.009530 0.005390 0.002850 AFIX 23 H15E 2 0.516006 0.325963 0.170325 11.000000 -1.200000 H15F 2 0.505737 0.361684 0.185797 11.000000 -1.200000 AFIX 0 C16C 1 0.426295 0.345662 0.160348 11.000000 0.048910 0.058240 = 0.037820 0.004830 0.013220 0.005290 C17C 1 0.384092 0.371850 0.168416 11.000000 0.037160 0.052890 = 0.028330 0.001340 0.012790 -0.005630 C18C 1 0.330729 0.378121 0.149834 11.000000 0.041600 0.046190 = 0.039580 0.005630 0.014810 -0.005590 AFIX 43 H18C 2 0.301913 0.395310 0.155623 11.000000 -1.200000 AFIX 0 C19C 1 0.318854 0.359421 0.122661 11.000000 0.034700 0.044210 = 0.032400 0.004550 0.005260 -0.008340 C20C 1 0.358346 0.333307 0.114856 11.000000 0.047290 0.065440 = 0.033200 -0.006960 0.008560 0.000880 AFIX 43 H20C 2 0.349624 0.320011 0.096717 11.000000 -1.200000 AFIX 0 C21C 1 0.411109 0.326915 0.134121 11.000000 0.058610 0.048320 = 0.044020 -0.001340 0.009470 0.009920 AFIX 43 H21C 2 0.438012 0.308728 0.128947 11.000000 -1.200000 AFIX 0 C22C 1 0.230375 0.342184 0.092940 11.000000 0.038810 0.036570 = 0.035610 0.007340 0.005740 -0.004220 AFIX 43 H22C 2 0.232830 0.321112 0.102794 11.000000 -1.200000 AFIX 0 C23C 1 0.186689 0.348403 0.066054 11.000000 0.043690 0.045600 = 0.025650 -0.005410 -0.000600 0.009640 C24C 1 0.141767 0.325970 0.056023 11.000000 0.050470 0.043860 = 0.031770 -0.013470 0.002780 0.006710 AFIX 43 H24C 2 0.136281 0.305444 0.066623 11.000000 -1.200000 AFIX 0 C25C 1 0.104647 0.334334 0.029851 11.000000 0.049850 0.055450 = 0.045600 -0.008400 0.003370 0.007560 AFIX 43 H25C 2 0.073021 0.319535 0.021903 11.000000 -1.200000 AFIX 0 C26C 1 0.114424 0.364496 0.015561 11.000000 0.059490 0.065120 = 0.035800 -0.004510 -0.007610 0.011880 AFIX 43 H26C 2 0.091044 0.370301 -0.003068 11.000000 -1.200000 AFIX 0 C27C 1 0.158257 0.386190 0.028415 11.000000 0.071920 0.045840 = 0.034460 -0.004180 -0.002350 0.012650 AFIX 43 H27C 2 0.161697 0.407563 0.019263 11.000000 -1.200000 AFIX 0 O13A 4 0.162313 0.453024 0.196891 11.000000 0.072210 0.064200 = 0.038910 -0.001110 -0.004080 -0.011730 AFIX 83 H13D 2 0.138647 0.451335 0.180744 11.000000 -1.500000 AFIX 0 O13B 4 0.200939 0.353452 0.192623 11.000000 0.042950 0.062400 = 0.044830 0.009120 -0.001240 -0.000140 AFIX 83 H13E 2 0.215400 0.343660 0.208748 11.000000 -1.500000 AFIX 0 O13C 4 0.355383 0.419002 0.200533 11.000000 0.052030 0.051730 = 0.049890 -0.004830 -0.003470 -0.006170 AFIX 83 H13F 2 0.361897 0.428637 0.217961 11.000000 -1.500000 AFIX 0 Fe2 6 0.251327 0.408075 0.078321 11.000000 0.051760 0.040650 = 0.026900 -0.000610 0.004010 -0.005330 Fe3 6 0.274694 0.628462 0.365607 11.000000 0.038960 0.065430 = 0.037050 -0.011610 0.010730 -0.009660 N1D 3 0.352997 0.601361 0.367894 11.000000 0.050090 0.054810 = 0.039860 -0.004220 0.018500 -0.005890 N2D 3 0.315699 0.648655 0.402857 11.000000 0.039610 0.057260 = 0.038160 -0.008590 0.010920 -0.013980 N1E 3 0.236056 0.607392 0.327978 11.000000 0.035130 0.059940 = 0.054330 -0.016870 0.009850 -0.003300 N2E 3 0.319964 0.654167 0.332243 11.000000 0.034840 0.050490 = 0.036370 -0.005760 0.009680 -0.004340 N1F 3 0.229288 0.601474 0.397257 11.000000 0.038190 0.077930 = 0.061050 -0.013400 0.012480 -0.027740 N2F 3 0.191179 0.653156 0.366559 11.000000 0.030880 0.087880 = 0.045950 -0.031630 0.009650 -0.014350 C1D 1 0.394499 0.609989 0.391892 11.000000 0.033660 0.059020 = 0.041150 0.003060 0.004340 -0.014210 C2D 1 0.449151 0.592731 0.397978 11.000000 0.058350 0.056120 = 0.048510 0.006040 0.004890 -0.008540 AFIX 43 H2DA 2 0.476242 0.598849 0.415231 11.000000 -1.200000 AFIX 0 C3D 1 0.465055 0.566119 0.378803 11.000000 0.063470 0.059210 = 0.074960 -0.001050 -0.002600 -0.002040 AFIX 43 H3DA 2 0.502725 0.553554 0.382983 11.000000 -1.200000 AFIX 0 C4D 1 0.426078 0.558217 0.353935 11.000000 0.071640 0.059160 = 0.056650 -0.007940 0.009140 0.006610 AFIX 43 H4DA 2 0.437661 0.540675 0.340052 11.000000 -1.200000 AFIX 0 C5D 1 0.369249 0.575653 0.348650 11.000000 0.067850 0.059300 = 0.046010 -0.004770 0.012450 -0.015440 AFIX 43 H5DA 2 0.341753 0.569565 0.331545 11.000000 -1.200000 AFIX 0 C6D 1 0.370374 0.636207 0.411530 11.000000 0.037920 0.059590 = 0.025620 0.005330 0.004580 -0.010920 AFIX 43 H6DA 2 0.393044 0.643935 0.429719 11.000000 -1.200000 AFIX 0 C7D 1 0.285295 0.671205 0.426815 11.000000 0.029940 0.056610 = 0.037440 -0.016060 0.010110 -0.008720 C8D 1 0.252798 0.698474 0.416147 11.000000 0.034680 0.079610 = 0.019360 -0.006320 0.001690 -0.011550 AFIX 43 H8DA 2 0.250961 0.703013 0.393957 11.000000 -1.200000 AFIX 0 C9D 1 0.222304 0.719683 0.437684 11.000000 0.041460 0.055660 = 0.023650 -0.019600 0.001790 -0.014900 C10D 1 0.223134 0.711911 0.469758 11.000000 0.050110 0.046440 = 0.030830 -0.005120 0.010940 -0.013920 C11D 1 0.254999 0.683821 0.479647 11.000000 0.092240 0.048040 = 0.016760 -0.001360 0.008110 -0.022570 AFIX 43 H11D 2 0.255196 0.678281 0.501643 11.000000 -1.200000 AFIX 0 C12D 1 0.287147 0.663245 0.457897 11.000000 0.049740 0.052940 = 0.037870 0.004960 0.000520 -0.006790 AFIX 43 H12D 2 0.309624 0.644190 0.464980 11.000000 -1.200000 AFIX 0 C13D 1 0.185415 0.750000 0.426087 10.500000 0.035610 0.078950 = 0.017760 0.000000 -0.008450 0.000000 AFIX 13 H13J 2 0.141439 0.750000 0.435774 10.500000 -1.200000 AFIX 0 C14D 1 0.188217 0.732031 0.494806 11.000000 0.142210 0.045470 = 0.058200 -0.015880 0.063380 -0.038300 AFIX 23 H14G 2 0.142588 0.725013 0.494239 11.000000 -1.200000 H14H 2 0.205476 0.725013 0.515724 11.000000 -1.200000 AFIX 0 C1E 1 0.250136 0.622422 0.300310 11.000000 0.057660 0.079900 = 0.033000 -0.021280 0.013820 0.012420 C2E 1 0.219218 0.615615 0.271632 11.000000 0.069900 0.093530 = 0.040810 -0.017390 0.017150 -0.018710 AFIX 43 H2EA 2 0.230666 0.627126 0.252743 11.000000 -1.200000 AFIX 0 C3E 1 0.172101 0.592080 0.271121 11.000000 0.064380 0.094210 = 0.063780 -0.031870 -0.005980 -0.002950 AFIX 43 H3EA 2 0.149415 0.587366 0.252000 11.000000 -1.200000 AFIX 0 C4E 1 0.157656 0.574793 0.299686 11.000000 0.061640 0.080000 = 0.065380 -0.031560 0.017820 -0.013370 AFIX 43 H4EA 2 0.127387 0.557219 0.299790 11.000000 -1.200000 AFIX 0 C5E 1 0.188759 0.584208 0.327279 11.000000 0.058190 0.068000 = 0.058910 -0.020280 0.024140 -0.011120 AFIX 43 H5EA 2 0.176533 0.573993 0.346735 11.000000 -1.200000 AFIX 0 C6E 1 0.301166 0.646932 0.303589 11.000000 0.049720 0.055270 = 0.047520 -0.009220 0.014040 -0.002240 AFIX 43 H6EA 2 0.319890 0.657189 0.285466 11.000000 -1.200000 AFIX 0 C7E 1 0.377792 0.673774 0.334791 11.000000 0.038980 0.062400 = 0.037870 0.001970 0.013540 0.007730 C8E 1 0.381580 0.700791 0.356114 11.000000 0.036510 0.055220 = 0.030880 0.000540 0.005220 0.006090 AFIX 43 H8EA 2 0.346461 0.705568 0.369858 11.000000 -1.200000 AFIX 0 C9E 1 0.434535 0.719635 0.356966 11.000000 0.026210 0.042670 = 0.040910 0.003530 -0.000940 -0.004550 C10E 1 0.487516 0.712035 0.338065 11.000000 0.038440 0.073710 = 0.053850 0.001270 0.007610 -0.000470 C11E 1 0.484020 0.685215 0.317859 11.000000 0.050760 0.039970 = 0.098050 -0.011330 0.039880 -0.001580 AFIX 43 H11E 2 0.520296 0.679627 0.305178 11.000000 -1.200000 AFIX 0 C12E 1 0.429650 0.666618 0.315739 11.000000 0.051510 0.052610 = 0.048720 -0.017300 0.023410 0.000440 AFIX 43 H12E 2 0.427589 0.648743 0.301124 11.000000 -1.200000 AFIX 0 C13E 1 0.436638 0.750000 0.378650 10.500000 0.040760 0.054930 = 0.036290 0.000000 -0.001150 0.000000 AFIX 13 H13K 2 0.477963 0.750001 0.390867 10.500000 -1.200000 AFIX 0 C14E 1 0.549927 0.732166 0.339537 11.000000 0.041530 0.064360 = 0.130700 -0.012450 0.005110 -0.009020 AFIX 23 H14I 2 0.572991 0.725107 0.359022 11.000000 -1.200000 H14J 2 0.576628 0.725107 0.321225 11.000000 -1.200000 AFIX 0 C1F 1 0.171607 0.613742 0.407203 11.000000 0.042060 0.113360 = 0.041730 -0.024300 0.000270 -0.036350 C2F 1 0.135806 0.599112 0.431290 11.000000 0.052190 0.169120 = 0.040380 -0.039100 0.017810 -0.058640 AFIX 43 H2FA 2 0.095651 0.608248 0.437570 11.000000 -1.200000 AFIX 0 C3F 1 0.159223 0.571187 0.445969 11.000000 0.135450 0.194380 = 0.031250 -0.019510 0.006710 -0.118560 AFIX 43 H3FA 2 0.134480 0.560532 0.461987 11.000000 -1.200000 AFIX 0 C4F 1 0.218811 0.558586 0.437432 11.000000 0.089830 0.120050 = 0.039610 0.002380 0.010320 -0.080180 AFIX 43 H4FA 2 0.236452 0.539627 0.447490 11.000000 -1.200000 AFIX 0 C5F 1 0.251322 0.575215 0.413350 11.000000 0.090610 0.092230 = 0.057300 -0.024380 0.006560 -0.043110 AFIX 43 H5FA 2 0.292853 0.567268 0.407798 11.000000 -1.200000 AFIX 0 C6F 1 0.151838 0.640173 0.388112 11.000000 0.042420 0.125960 = 0.042640 -0.057910 0.016840 -0.025630 AFIX 43 H6FA 2 0.109731 0.648943 0.390601 11.000000 -1.200000 AFIX 0 C7F 1 0.165843 0.673609 0.342304 11.000000 0.033550 0.098480 = 0.035640 -0.041960 -0.006040 0.020750 C8F 1 0.201973 0.700883 0.331189 11.000000 0.042920 0.086720 = 0.034420 -0.025270 0.006450 0.006930 AFIX 43 H8FA 2 0.241863 0.706576 0.340794 11.000000 -1.200000 AFIX 0 C9F 1 0.177447 0.719283 0.305665 11.000000 0.045610 0.095670 = 0.039230 -0.025540 0.006200 0.019300 C10F 1 0.118517 0.712315 0.292618 11.000000 0.058780 0.120820 = 0.056270 -0.045850 -0.033490 0.029580 C11F 1 0.083812 0.685391 0.305006 11.000000 0.042850 0.084640 = 0.124570 -0.060160 -0.022290 0.003930 AFIX 43 H11F 2 0.042699 0.680528 0.296280 11.000000 -1.200000 AFIX 0 C12F 1 0.106469 0.666206 0.328741 11.000000 0.050920 0.077130 = 0.074040 -0.055670 -0.017360 0.021170 AFIX 43 H12F 2 0.082192 0.647862 0.336111 11.000000 -1.200000 AFIX 0 C13F 1 0.215924 0.750000 0.294078 10.500000 0.021420 0.185090 = 0.042320 0.000000 0.004760 0.000000 AFIX 13 H13L 2 0.219552 0.750000 0.270317 10.500000 -1.200000 AFIX 0 C14F 1 0.091846 0.732140 0.263695 11.000000 0.096360 0.153950 = 0.080550 -0.065160 -0.054080 0.071270 AFIX 23 H14K 2 0.116367 0.724970 0.244690 11.000000 -1.200000 H14L 2 0.046777 0.724969 0.260417 11.000000 -1.200000 AFIX 0 O13D 4 0.179611 0.750000 0.391741 10.500000 0.056070 0.088400 = 0.021380 0.000000 -0.010980 0.000000 AFIX 83 H13G 2 0.159019 0.733216 0.385899 10.500000 -1.500000 AFIX 0 O13E 4 0.384692 0.750000 0.400174 10.500000 0.042950 0.054850 = 0.045220 0.000000 0.014480 0.000000 AFIX 83 H13H 2 0.386837 0.733188 0.411838 10.500000 -1.500000 AFIX 0 O13F 4 0.277546 0.750000 0.308185 10.500000 0.023500 0.171730 = 0.064170 0.000000 0.014520 0.000000 AFIX 83 H13I 2 0.298021 0.766753 0.302160 10.500000 -1.500000 AFIX 0 Fe4 6 0.230431 0.630367 0.027067 11.000000 0.036160 0.040700 = 0.030400 0.002020 -0.004170 0.002320 N1G 3 0.186792 0.605779 -0.007655 11.000000 0.037730 0.047940 = 0.025930 0.000390 0.006550 -0.012940 N2G 3 0.146980 0.653933 0.026603 11.000000 0.036180 0.038300 = 0.036860 0.014850 -0.001000 0.000270 N1H 3 0.191329 0.606477 0.063271 11.000000 0.043430 0.051420 = 0.030070 -0.001810 -0.006370 0.018950 N2H 3 0.273682 0.654314 0.062281 11.000000 0.036680 0.047680 = 0.035010 0.002940 -0.009650 0.007220 N1I 3 0.308097 0.603824 0.026042 11.000000 0.036170 0.039750 = 0.041920 0.002730 -0.008720 0.004690 N2I 3 0.274225 0.652837 -0.008760 11.000000 0.044540 0.043180 = 0.022970 -0.004160 -0.004800 -0.000510 C1G 1 0.130705 0.619190 -0.017123 11.000000 0.026330 0.051390 = 0.028370 0.014290 -0.000500 -0.004360 C2G 1 0.095369 0.607543 -0.042150 11.000000 0.041100 0.078140 = 0.020570 0.006730 -0.004530 -0.009240 AFIX 43 H2GA 2 0.054607 0.616723 -0.047315 11.000000 -1.200000 AFIX 0 C3G 1 0.121903 0.581198 -0.060140 11.000000 0.074050 0.069000 = 0.024250 0.011830 -0.009630 -0.021970 AFIX 43 H3GA 2 0.098971 0.572238 -0.077711 11.000000 -1.200000 AFIX 0 C4G 1 0.182089 0.568591 -0.051729 11.000000 0.066540 0.041950 = 0.049270 -0.003260 0.008820 -0.008780 AFIX 43 H4GA 2 0.201668 0.551940 -0.064381 11.000000 -1.200000 AFIX 0 C5G 1 0.213110 0.580448 -0.024890 11.000000 0.048660 0.048330 = 0.033010 -0.002660 0.005060 -0.015580 AFIX 43 H5GA 2 0.252827 0.570977 -0.018392 11.000000 -1.200000 AFIX 0 C6G 1 0.108403 0.644517 0.003453 11.000000 0.028130 0.045630 = 0.037820 0.016100 -0.005790 -0.005090 AFIX 43 H6GA 2 0.067235 0.654293 0.000628 11.000000 -1.200000 AFIX 0 C7G 1 0.121090 0.674587 0.051198 11.000000 0.032360 0.046920 = 0.030240 0.014160 -0.003480 0.003480 C8G 1 0.155337 0.701046 0.063885 11.000000 0.038160 0.046650 = 0.022820 0.004970 0.001510 -0.000070 AFIX 43 H8GA 2 0.196822 0.706051 0.055682 11.000000 -1.200000 AFIX 0 C9G 1 0.130548 0.719959 0.087875 11.000000 0.056030 0.043240 = 0.032340 0.005090 -0.009720 0.015310 C10G 1 0.069707 0.712531 0.101151 11.000000 0.054540 0.048730 = 0.040060 0.016640 0.010000 -0.012250 C11G 1 0.035614 0.686262 0.087642 11.000000 0.049360 0.069920 = 0.049570 0.017810 0.016980 0.005510 AFIX 43 H11G 2 -0.006616 0.681727 0.095138 11.000000 -1.200000 AFIX 0 C12G 1 0.060418 0.667082 0.064340 11.000000 0.052280 0.044260 = 0.029310 -0.002990 -0.004550 -0.001880 AFIX 43 H12G 2 0.036945 0.648531 0.056815 11.000000 -1.200000 AFIX 0 C13G 1 0.167292 0.750000 0.098523 10.500000 0.053640 0.063400 = 0.019580 0.000000 -0.013230 0.000000 AFIX 13 H13P 2 0.167287 0.749999 0.122351 10.500000 -1.200000 AFIX 0 C14G 1 0.041637 0.732207 0.128004 11.000000 0.109900 0.052200 = 0.051900 0.002000 0.036430 0.001940 AFIX 23 H14M 2 -0.003754 0.725146 0.130261 11.000000 -1.200000 H14N 2 0.064129 0.725146 0.147652 11.000000 -1.200000 AFIX 0 C1H 1 0.206262 0.619075 0.092345 11.000000 0.042980 0.046360 = 0.035640 0.008240 0.004820 0.007380 C2H 1 0.180656 0.607264 0.119982 11.000000 0.039600 0.057160 = 0.040100 0.000880 -0.006270 0.001040 AFIX 43 H2HA 2 0.192394 0.616761 0.139847 11.000000 -1.200000 AFIX 0 C3H 1 0.137359 0.581287 0.118854 11.000000 0.038730 0.069640 = 0.049690 0.011560 0.005620 0.014090 AFIX 43 H3HA 2 0.119598 0.572264 0.137807 11.000000 -1.200000 AFIX 0 C4H 1 0.120398 0.568594 0.088504 11.000000 0.051970 0.065950 = 0.039110 0.007160 -0.001100 -0.003620 AFIX 43 H4HA 2 0.090365 0.551015 0.086668 11.000000 -1.200000 AFIX 0 C5H 1 0.147610 0.581888 0.062257 11.000000 0.034800 0.044730 = 0.039920 0.003900 -0.008380 -0.003260 AFIX 43 H5HA 2 0.135322 0.573485 0.042019 11.000000 -1.200000 AFIX 0 C6H 1 0.253748 0.645053 0.090686 11.000000 0.035830 0.058710 = 0.035230 -0.008550 -0.010810 0.006450 AFIX 43 H6HA 2 0.270057 0.655123 0.109468 11.000000 -1.200000 AFIX 0 C7H 1 0.330924 0.674232 0.061310 11.000000 0.036200 0.045620 = 0.033350 -0.006870 -0.015640 0.002640 C8H 1 0.334534 0.700681 0.040757 11.000000 0.028580 0.042630 = 0.026760 -0.006490 -0.011410 -0.001710 AFIX 43 H8HA 2 0.299218 0.705757 0.027238 11.000000 -1.200000 AFIX 0 C9H 1 0.389007 0.719636 0.039823 11.000000 0.042520 0.057430 = 0.028110 -0.008780 0.002940 0.018710 C10H 1 0.442975 0.712224 0.059483 11.000000 0.029000 0.065180 = 0.065550 0.005640 -0.013600 -0.003250 C11H 1 0.437337 0.685046 0.079156 11.000000 0.037740 0.085320 = 0.076790 0.028740 -0.025570 -0.000370 AFIX 43 H11H 2 0.472539 0.679542 0.092591 11.000000 -1.200000 AFIX 0 C12H 1 0.381686 0.665056 0.080233 11.000000 0.047530 0.056200 = 0.049420 0.016180 -0.019570 -0.007890 AFIX 43 H12H 2 0.379509 0.646081 0.093488 11.000000 -1.200000 AFIX 0 C13H 1 0.394197 0.750000 0.019364 10.500000 0.046810 0.047130 = 0.028650 0.000000 -0.011410 0.000000 AFIX 13 H13Q 2 0.436400 0.750000 0.007907 10.500000 -1.200000 AFIX 0 C14H 1 0.502882 0.732270 0.061045 11.000000 0.022380 0.086620 = 0.185990 0.071840 -0.014650 -0.003160 AFIX 23 H14O 2 0.525895 0.725307 0.080577 11.000000 -1.200000 H14P 2 0.529912 0.725307 0.042817 11.000000 -1.200000 AFIX 0 C1I 1 0.353301 0.614103 0.004776 11.000000 0.027670 0.046940 = 0.036640 -0.000540 -0.004490 0.010830 C2I 1 0.412748 0.598670 0.001772 11.000000 0.037760 0.050670 = 0.038490 0.003660 -0.005900 -0.006180 AFIX 43 H2IA 2 0.443883 0.606647 -0.012909 11.000000 -1.200000 AFIX 0 C3I 1 0.425317 0.572028 0.020219 11.000000 0.037590 0.053560 = 0.069660 0.007520 -0.011820 0.017880 AFIX 43 H3IA 2 0.465557 0.561069 0.018314 11.000000 -1.200000 AFIX 0 C4I 1 0.379997 0.560525 0.041921 11.000000 0.053480 0.057010 = 0.061110 0.011190 -0.007080 0.007190 AFIX 43 H4IA 2 0.388087 0.541469 0.054488 11.000000 -1.200000 AFIX 0 C5I 1 0.322587 0.577778 0.044624 11.000000 0.037920 0.053780 = 0.047000 0.006780 0.001720 0.001840 AFIX 43 H5IA 2 0.292259 0.570936 0.060225 11.000000 -1.200000 AFIX 0 C6I 1 0.332197 0.640894 -0.014642 11.000000 0.033370 0.048590 = 0.036550 -0.011380 -0.005950 -0.005100 AFIX 43 H6IA 2 0.358590 0.649737 -0.031038 11.000000 -1.200000 AFIX 0 C7I 1 0.244407 0.673521 -0.032065 11.000000 0.033630 0.029660 = 0.025870 0.000140 -0.004480 -0.010170 C8I 1 0.208637 0.700762 -0.022337 11.000000 0.034730 0.039540 = 0.026240 -0.006250 -0.000830 -0.009230 AFIX 43 H8IA 2 0.206245 0.706211 -0.000352 11.000000 -1.200000 AFIX 0 C9I 1 0.176981 0.719690 -0.044197 11.000000 0.024880 0.034990 = 0.030980 0.003540 -0.008920 -0.006650 C10I 1 0.181278 0.712346 -0.076975 11.000000 0.044010 0.036620 = 0.027170 0.003700 -0.007200 -0.013250 C11I 1 0.216612 0.684954 -0.085854 11.000000 0.053170 0.031620 = 0.032530 -0.002120 0.002520 0.001730 AFIX 43 H11I 2 0.219015 0.679414 -0.107818 11.000000 -1.200000 AFIX 0 C12I 1 0.248519 0.665334 -0.064158 11.000000 0.042950 0.042680 = 0.042290 -0.001280 -0.002070 -0.002570 AFIX 43 H12I 2 0.272671 0.646713 -0.070962 11.000000 -1.200000 AFIX 0 C13I 1 0.140002 0.750000 -0.033615 10.500000 0.031350 0.049400 = 0.022680 0.000000 -0.003380 0.000000 AFIX 13 H13R 2 0.096783 0.750000 -0.044102 10.500000 -1.200000 AFIX 0 C14I 1 0.144292 0.732312 -0.101758 11.000000 0.074660 0.048850 = 0.036770 0.006550 -0.029110 -0.007100 AFIX 23 H14Q 2 0.160240 0.725241 -0.122913 11.000000 -1.200000 H14R 2 0.098760 0.725241 -0.100426 11.000000 -1.200000 AFIX 0 O13G 4 0.230100 0.750000 0.088859 10.500000 0.055730 0.061390 = 0.053960 0.000000 -0.024950 0.000000 AFIX 83 H13M 2 0.248561 0.733007 0.095784 10.500000 -1.500000 AFIX 0 O13H 4 0.342470 0.750000 -0.003329 10.500000 0.074830 0.037910 = 0.043670 0.000000 -0.008940 0.000000 AFIX 83 H13N 2 0.344708 0.732934 -0.014639 10.500000 -1.500000 AFIX 0 O13I 4 0.131728 0.750000 -0.000572 10.500000 0.038960 0.053660 = 0.046300 0.000000 0.009260 0.000000 AFIX 83 H13O 2 0.111678 0.732919 0.004921 10.500000 -1.500000 AFIX 0 HKLF 4 END ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 228675 _diffrn_reflns_av_R_equivalents 0.1099 _diffrn_reflns_av_sigmaI/netI 0.0626 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 23.37 _reflns_number_total 25938 _reflns_number_gt 19864 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.230(12) _refine_ls_number_reflns 25938 _refine_ls_number_parameters 2177 _refine_ls_number_restraints 497 _refine_ls_R_factor_all 0.0777 _refine_ls_R_factor_gt 0.0579 _refine_ls_wR_factor_ref 0.1427 _refine_ls_wR_factor_gt 0.1338 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.36996(7) 0.44750(4) 0.42894(3) 0.0593(4) Uani 1 1 d DU . . O1 O 0.43271(16) 0.44335(11) 0.44273(10) 0.0724(13) Uani 1 1 d DU . . O2 O 0.3389(2) 0.41698(9) 0.42356(11) 0.0766(14) Uani 1 1 d DU . . O3 O 0.3784(2) 0.46506(14) 0.39958(10) 0.1068(19) Uani 1 1 d DU . . O4 O 0.3309(2) 0.46710(11) 0.45033(12) 0.0920(16) Uani 1 1 d DU . . Cl2 Cl 0.44334(9) 0.58965(5) 0.25714(4) 0.0805(6) Uani 1 1 d DU . . O5 O 0.3821(2) 0.59433(12) 0.27168(12) 0.1018(17) Uani 1 1 d DU . . O6 O 0.4806(3) 0.61796(16) 0.25717(16) 0.219(3) Uani 1 1 d DU . . O7 O 0.4769(4) 0.5660(2) 0.27843(17) 0.266(5) Uani 1 1 d DU . . O8 O 0.4369(3) 0.57524(13) 0.22709(10) 0.1092(19) Uani 1 1 d DU . . Cl3 Cl 0.02294(7) 0.56399(4) 0.36061(4) 0.0646(4) Uani 1 1 d DU . . O9 O 0.07580(18) 0.55072(11) 0.37723(10) 0.0711(13) Uani 1 1 d DU . . O10 O 0.0340(2) 0.59714(9) 0.35189(12) 0.0856(15) Uani 1 1 d DU . . O11 O 0.0182(2) 0.54416(12) 0.33036(10) 0.0904(16) Uani 1 1 d DU . . O12 O -0.03657(18) 0.55899(12) 0.37632(11) 0.0833(14) Uani 1 1 d DU . . Cl4 Cl 0.26321(9) 0.2500 0.32442(4) 0.0455(5) Uani 1 2 d SDU . . O13 O 0.1965(2) 0.2500 0.31615(15) 0.0716(18) Uani 1 2 d SDU . . O14 O 0.27665(18) 0.27921(9) 0.34257(9) 0.0614(11) Uani 1 1 d DU . . O15 O 0.3029(3) 0.2500 0.29654(12) 0.0717(18) Uani 1 2 d SDU . . Cl5 Cl 0.30360(11) 0.2500 0.07300(5) 0.0564(6) Uani 1 2 d SDU . . O17 O 0.2395(3) 0.2500 0.0852(2) 0.157(4) Uani 1 2 d SDU . . O18 O 0.3494(3) 0.2500 0.09831(14) 0.107(3) Uani 1 2 d SDU . . O19 O 0.3138(3) 0.27883(10) 0.05436(9) 0.0854(16) Uani 1 1 d DU . . Cl6 Cl 0.5000 0.5000 0.07030(4) 0.0408(4) Uani 1 2 d SDU . . O21 O 0.47848(18) 0.52656(9) 0.09030(8) 0.0550(11) Uani 1 1 d DU . . O22 O 0.44820(19) 0.48879(9) 0.05075(9) 0.0613(11) Uani 1 1 d DU . . Cl7 Cl 0.0302(2) 0.68565(10) 0.44142(9) 0.0451(12) Uani 0.516(4) 1 d PDU A 1 O25 O -0.0371(3) 0.6924(2) 0.4404(3) 0.108(4) Uani 0.516(4) 1 d PDU A 1 O26 O 0.0614(4) 0.70418(18) 0.46654(15) 0.077(3) Uani 0.516(4) 1 d PDU A 1 O27 O 0.0585(4) 0.6958(2) 0.41144(14) 0.084(3) Uani 0.516(4) 1 d PDU A 1 O28 O 0.0405(4) 0.65116(12) 0.4459(2) 0.074(3) Uani 0.516(4) 1 d PDU A 1 Cl7D Cl 0.0187(3) 0.69047(12) 0.44491(12) 0.0583(16) Uani 0.484(4) 1 d PDU A 2 O25D O 0.0085(6) 0.7206(2) 0.4278(2) 0.180(6) Uani 0.484(4) 1 d PDU A 2 O26D O -0.0110(4) 0.6937(2) 0.47540(14) 0.078(3) Uani 0.484(4) 1 d PDU A 2 O27D O 0.0873(3) 0.6860(3) 0.4484(2) 0.106(4) Uani 0.484(4) 1 d PDU A 2 O28D O -0.0068(5) 0.6633(2) 0.4277(3) 0.160(5) Uani 0.484(4) 1 d PDU A 2 Cl8 Cl 0.99950(8) 0.43743(4) 0.01703(4) 0.0675(5) Uani 1 1 d DU . . O29 O 0.98460(19) 0.40501(8) 0.02872(9) 0.0633(11) Uani 1 1 d DU . . O30 O 0.94219(19) 0.45516(10) 0.00891(11) 0.0752(13) Uani 1 1 d DU . . O31 O 1.0378(3) 0.43453(18) -0.01069(13) 0.194(3) Uani 1 1 d DU . . O32 O 1.0330(4) 0.45511(15) 0.04101(16) 0.245(4) Uani 1 1 d DU . . Cl9 Cl 0.51656(13) 0.68436(7) 0.45148(6) 0.0494(7) Uani 0.50 1 d PDU . . O33 O 0.5163(3) 0.65080(10) 0.44802(15) 0.0387(17) Uani 0.50 1 d PDU . . O34 O 0.5793(3) 0.69921(19) 0.4479(3) 0.164(6) Uani 0.50 1 d PDU . . O35 O 0.4714(4) 0.70096(19) 0.4317(2) 0.125(4) Uani 0.50 1 d PDU . . O36 O 0.4949(6) 0.6921(2) 0.48484(15) 0.205(7) Uani 0.50 1 d PDU . . Fe1 Fe 0.23246(4) 0.403265(17) 0.311850(16) 0.03595(18) Uani 1 1 d . . . N1A N 0.3095(2) 0.38938(10) 0.33553(10) 0.0402(11) Uani 1 1 d . . . N2A N 0.2968(2) 0.43179(10) 0.29096(10) 0.0399(11) Uani 1 1 d . . . N3A N 0.3097(2) 0.43671(11) 0.10285(10) 0.0432(12) Uani 1 1 d . . . N4A N 0.3333(2) 0.39478(11) 0.05905(11) 0.0469(12) Uani 1 1 d . . . N1B N 0.2143(2) 0.44255(10) 0.33737(10) 0.0410(11) Uani 1 1 d . . . N2B N 0.1524(2) 0.41810(10) 0.29038(9) 0.0363(11) Uani 1 1 d . . . N3B N 0.1687(2) 0.42268(11) 0.09781(9) 0.0398(11) Uani 1 1 d . . . N4B N 0.2360(2) 0.44739(11) 0.05214(9) 0.0424(12) Uani 1 1 d . . . N1C N 0.1713(2) 0.37416(10) 0.33481(9) 0.0367(11) Uani 1 1 d . . . N2C N 0.2458(2) 0.36176(10) 0.28780(10) 0.0373(11) Uani 1 1 d . . . N3C N 0.2649(2) 0.36630(10) 0.10248(10) 0.0389(11) Uani 1 1 d . . . N4C N 0.1958(2) 0.37887(10) 0.05280(9) 0.0393(11) Uani 1 1 d . . . C1A C 0.3653(3) 0.40105(13) 0.32322(13) 0.0452(15) Uani 1 1 d . . . C2A C 0.4240(3) 0.38968(15) 0.33451(16) 0.0563(17) Uani 1 1 d . . . H2A H 0.4626 0.3978 0.3253 0.068 Uiso 1 1 calc R . . C3A C 0.4274(3) 0.36730(14) 0.35834(14) 0.0554(17) Uani 1 1 d . . . H3A H 0.4677 0.3601 0.3664 0.067 Uiso 1 1 calc R . . C4A C 0.3711(3) 0.35550(14) 0.37030(14) 0.0494(15) Uani 1 1 d . . . H4A H 0.3720 0.3393 0.3866 0.059 Uiso 1 1 calc R . . C5A C 0.3129(3) 0.36660(13) 0.35917(12) 0.0407(14) Uani 1 1 d . . . H5A H 0.2742 0.3582 0.3682 0.049 Uiso 1 1 calc R . . C6A C 0.3553(3) 0.42586(12) 0.29947(12) 0.0393(13) Uani 1 1 d . . . H6A H 0.3904 0.4375 0.2903 0.047 Uiso 1 1 calc R . . C7A C 0.2852(3) 0.46074(13) 0.27155(12) 0.0412(14) Uani 1 1 d . . . C8A C 0.2456(2) 0.45908(12) 0.24501(11) 0.0334(12) Uani 1 1 d . . . H8A H 0.2236 0.4391 0.2402 0.040 Uiso 1 1 calc R . . C9A C 0.2377(3) 0.48642(13) 0.22536(12) 0.0392(13) Uani 1 1 d . . . C10A C 0.2706(3) 0.51605(14) 0.23217(13) 0.0490(16) Uani 1 1 d . . . C11A C 0.3089(3) 0.51669(14) 0.26060(14) 0.0591(17) Uani 1 1 d . . . H11A H 0.3299 0.5366 0.2665 0.071 Uiso 1 1 calc R . . C12A C 0.3157(3) 0.48981(14) 0.27906(13) 0.0557(17) Uani 1 1 d . . . H12A H 0.3420 0.4909 0.2976 0.067 Uiso 1 1 calc R . . C13A C 0.1957(3) 0.48396(12) 0.19601(12) 0.0403(13) Uani 1 1 d . . . H13A H 0.1631 0.5021 0.1967 0.048 Uiso 1 1 calc R . . C14A C 0.2720(4) 0.54723(14) 0.21240(13) 0.0628(19) Uani 1 1 d . . . H14A H 0.2529 0.5650 0.2255 0.075 Uiso 1 1 calc R . . H14B H 0.3179 0.5531 0.2092 0.075 Uiso 1 1 calc R . . C15A C 0.2402(4) 0.54867(15) 0.18048(15) 0.068(2) Uani 1 1 d . . . H15A H 0.2529 0.5695 0.1699 0.082 Uiso 1 1 calc R . . H15B H 0.1930 0.5493 0.1837 0.082 Uiso 1 1 calc R . . C16A C 0.2564(3) 0.51956(13) 0.15802(13) 0.0509(16) Uani 1 1 d . . . C17A C 0.2355(3) 0.48781(13) 0.16581(12) 0.0440(14) Uani 1 1 d . . . C18A C 0.2507(3) 0.46185(14) 0.14818(12) 0.0403(14) Uani 1 1 d . . . H18A H 0.2339 0.4408 0.1536 0.048 Uiso 1 1 calc R . . C19A C 0.2907(3) 0.46491(12) 0.12193(11) 0.0413(14) Uani 1 1 d . . . C20A C 0.3117(3) 0.49675(14) 0.11299(15) 0.0604(17) Uani 1 1 d . . . H20A H 0.3375 0.4998 0.0945 0.072 Uiso 1 1 calc R . . C21A C 0.2943(4) 0.52332(15) 0.13145(13) 0.0650(19) Uani 1 1 d . . . H21A H 0.3087 0.5447 0.1257 0.078 Uiso 1 1 calc R . . C22A C 0.3700(3) 0.43343(13) 0.09586(13) 0.0474(15) Uani 1 1 d . . . H22A H 0.4022 0.4468 0.1054 0.057 Uiso 1 1 calc R . . C23A C 0.3856(3) 0.40859(15) 0.07290(15) 0.0578(17) Uani 1 1 d . . . C24A C 0.4484(3) 0.39771(18) 0.06563(17) 0.070(2) Uani 1 1 d . . . H24A H 0.4849 0.4074 0.0755 0.084 Uiso 1 1 calc R . . C25A C 0.4550(4) 0.37284(16) 0.04403(18) 0.073(2) Uani 1 1 d . . . H25A H 0.4967 0.3647 0.0391 0.088 Uiso 1 1 calc R . . C26A C 0.4030(3) 0.35950(16) 0.02944(17) 0.0655(19) Uani 1 1 d . . . H26A H 0.4080 0.3424 0.0142 0.079 Uiso 1 1 calc R . . C27A C 0.3420(3) 0.37138(14) 0.03729(15) 0.0608(18) Uani 1 1 d . . . H27A H 0.3055 0.3624 0.0267 0.073 Uiso 1 1 calc R . . C1B C 0.1622(3) 0.46016(12) 0.32839(12) 0.0397(13) Uani 1 1 d . . . C2B C 0.1431(3) 0.48875(14) 0.34301(12) 0.0476(15) Uani 1 1 d . . . H2B H 0.1061 0.5005 0.3360 0.057 Uiso 1 1 calc R . . C3B C 0.1800(3) 0.50016(14) 0.36878(14) 0.0498(15) Uani 1 1 d . . . H3B H 0.1673 0.5194 0.3800 0.060 Uiso 1 1 calc R . . C4B C 0.2343(3) 0.48361(14) 0.37768(14) 0.0489(16) Uani 1 1 d . . . H4B H 0.2606 0.4918 0.3944 0.059 Uiso 1 1 calc R . . C5B C 0.2513(3) 0.45330(13) 0.36136(14) 0.0439(14) Uani 1 1 d . . . H5B H 0.2884 0.4412 0.3676 0.053 Uiso 1 1 calc R . . C6B C 0.1278(3) 0.44453(13) 0.30291(11) 0.0402(13) Uani 1 1 d . . . H6B H 0.0881 0.4532 0.2954 0.048 Uiso 1 1 calc R . . C7B C 0.1137(3) 0.39881(12) 0.26915(11) 0.0356(13) Uani 1 1 d . . . C8B C 0.1414(3) 0.38507(12) 0.24186(12) 0.0380(13) Uani 1 1 d . . . H8B H 0.1855 0.3889 0.2373 0.046 Uiso 1 1 calc R . . C9B C 0.1044(3) 0.36574(12) 0.22130(12) 0.0377(13) Uani 1 1 d . . . C10B C 0.0384(3) 0.35927(14) 0.22878(13) 0.0485(15) Uani 1 1 d . . . C11B C 0.0127(3) 0.37340(14) 0.25594(13) 0.0477(15) Uani 1 1 d . . . H11B H -0.0313 0.3695 0.2608 0.057 Uiso 1 1 calc R . . C12B C 0.0489(3) 0.39303(12) 0.27636(12) 0.0379(13) Uani 1 1 d . . . H12B H 0.0299 0.4024 0.2949 0.045 Uiso 1 1 calc R . . C13B C 0.1331(3) 0.35073(12) 0.19205(12) 0.0379(13) Uani 1 1 d . . . H13B H 0.1209 0.3269 0.1909 0.046 Uiso 1 1 calc R . . C14B C -0.0005(3) 0.33755(18) 0.20683(14) 0.068(2) Uani 1 1 d . . . H14C H 0.0221 0.3162 0.2046 0.082 Uiso 1 1 calc R . . H14D H -0.0425 0.3331 0.2171 0.082 Uiso 1 1 calc R . . C15B C -0.0126(3) 0.35106(19) 0.17436(14) 0.072(2) Uani 1 1 d . . . H15C H -0.0480 0.3672 0.1764 0.087 Uiso 1 1 calc R . . H15D H -0.0293 0.3326 0.1613 0.087 Uiso 1 1 calc R . . C16B C 0.0399(3) 0.36757(13) 0.15514(12) 0.0435(14) Uani 1 1 d . . . C17B C 0.1062(3) 0.36897(11) 0.16229(11) 0.0339(13) Uani 1 1 d . . . C18B C 0.1469(3) 0.38725(12) 0.14324(12) 0.0360(13) Uani 1 1 d . . . H18B H 0.1912 0.3888 0.1487 0.043 Uiso 1 1 calc R . . C19B C 0.1246(3) 0.40324(12) 0.11660(11) 0.0369(13) Uani 1 1 d . . . C20B C 0.0614(3) 0.40096(13) 0.10827(13) 0.0426(14) Uani 1 1 d . . . H20B H 0.0458 0.4118 0.0897 0.051 Uiso 1 1 calc R . . C21B C 0.0201(3) 0.38267(15) 0.12719(13) 0.0491(15) Uani 1 1 d . . . H21B H -0.0235 0.3804 0.1207 0.059 Uiso 1 1 calc R . . C22B C 0.1452(3) 0.44885(12) 0.08489(13) 0.0443(14) Uani 1 1 d . . . H22B H 0.1050 0.4575 0.0916 0.053 Uiso 1 1 calc R . . C23B C 0.1817(3) 0.46460(12) 0.06006(11) 0.0445(15) Uani 1 1 d . . . C24B C 0.1618(3) 0.49239(14) 0.04355(13) 0.0557(17) Uani 1 1 d . . . H24B H 0.1218 0.5025 0.0486 0.067 Uiso 1 1 calc R . . C25B C 0.1987(4) 0.50496(15) 0.02067(16) 0.072(2) Uani 1 1 d . . . H25B H 0.1866 0.5246 0.0098 0.087 Uiso 1 1 calc R . . C26B C 0.2569(4) 0.48813(16) 0.01284(14) 0.070(2) Uani 1 1 d . . . H26B H 0.2844 0.4963 -0.0034 0.084 Uiso 1 1 calc R . . C27B C 0.2726(3) 0.45975(14) 0.02926(14) 0.0552(16) Uani 1 1 d . . . H27B H 0.3113 0.4486 0.0239 0.066 Uiso 1 1 calc R . . C1C C 0.1623(2) 0.34434(11) 0.32087(12) 0.0339(12) Uani 1 1 d . . . C2C C 0.1147(2) 0.32307(12) 0.33077(12) 0.0379(13) Uani 1 1 d . . . H2C H 0.1093 0.3023 0.3206 0.045 Uiso 1 1 calc R . . C3C C 0.0760(3) 0.33203(13) 0.35496(12) 0.0429(14) Uani 1 1 d . . . H3C H 0.0424 0.3177 0.3615 0.051 Uiso 1 1 calc R . . C4C C 0.0844(3) 0.36168(13) 0.37044(13) 0.0409(14) Uani 1 1 d . . . H4C H 0.0580 0.3679 0.3879 0.049 Uiso 1 1 calc R . . C5C C 0.1336(3) 0.38234(14) 0.35935(13) 0.0445(14) Uani 1 1 d . . . H5C H 0.1404 0.4029 0.3697 0.053 Uiso 1 1 calc R . . C6C C 0.2097(2) 0.33782(12) 0.29623(12) 0.0352(12) Uani 1 1 d . . . H6C H 0.2138 0.3166 0.2868 0.042 Uiso 1 1 calc R . . C7C C 0.3007(2) 0.35305(12) 0.26842(11) 0.0326(12) Uani 1 1 d . . . C8C C 0.3202(2) 0.37439(13) 0.24463(11) 0.0362(13) Uani 1 1 d . . . H8C H 0.2975 0.3943 0.2408 0.043 Uiso 1 1 calc R . . C9C C 0.3751(3) 0.36594(13) 0.22598(12) 0.0382(13) Uani 1 1 d . . . C10C C 0.4082(2) 0.33635(14) 0.23149(12) 0.0408(14) Uani 1 1 d . . . C11C C 0.3857(3) 0.31627(13) 0.25549(12) 0.0431(14) Uani 1 1 d . . . H11C H 0.4073 0.2959 0.2591 0.052 Uiso 1 1 calc R . . C12C C 0.3337(3) 0.32396(13) 0.27465(12) 0.0410(13) Uani 1 1 d . . . H12C H 0.3209 0.3098 0.2915 0.049 Uiso 1 1 calc R . . C13C C 0.3940(3) 0.38953(12) 0.19905(13) 0.0424(14) Uani 1 1 d . . . H13C H 0.4405 0.3956 0.2012 0.051 Uiso 1 1 calc R . . C14C C 0.4670(3) 0.32432(16) 0.21291(14) 0.0545(16) Uani 1 1 d . . . H14E H 0.5048 0.3264 0.2272 0.065 Uiso 1 1 calc R . . H14F H 0.4610 0.3005 0.2088 0.065 Uiso 1 1 calc R . . C15C C 0.4847(2) 0.34019(15) 0.18161(12) 0.0462(15) Uani 1 1 d . . . H15E H 0.5160 0.3260 0.1703 0.055 Uiso 1 1 calc R . . H15F H 0.5057 0.3617 0.1858 0.055 Uiso 1 1 calc R . . C16C C 0.4263(3) 0.34566(14) 0.16035(13) 0.0483(15) Uani 1 1 d . . . C17C C 0.3841(3) 0.37185(13) 0.16842(12) 0.0395(14) Uani 1 1 d . . . C18C C 0.3307(3) 0.37812(13) 0.14983(13) 0.0425(14) Uani 1 1 d . . . H18C H 0.3019 0.3953 0.1556 0.051 Uiso 1 1 calc R . . C19C C 0.3189(2) 0.35942(12) 0.12266(12) 0.0371(13) Uani 1 1 d . . . C20C C 0.3583(3) 0.33331(15) 0.11486(13) 0.0486(15) Uani 1 1 d . . . H20C H 0.3496 0.3200 0.0967 0.058 Uiso 1 1 calc R . . C21C C 0.4111(3) 0.32691(14) 0.13412(13) 0.0503(16) Uani 1 1 d . . . H21C H 0.4380 0.3087 0.1289 0.060 Uiso 1 1 calc R . . C22C C 0.2304(2) 0.34218(13) 0.09294(12) 0.0370(13) Uani 1 1 d . . . H22C H 0.2328 0.3211 0.1028 0.044 Uiso 1 1 calc R . . C23C C 0.1867(2) 0.34840(13) 0.06605(11) 0.0383(13) Uani 1 1 d . . . C24C C 0.1418(3) 0.32597(13) 0.05602(12) 0.0420(14) Uani 1 1 d . . . H24C H 0.1363 0.3054 0.0666 0.050 Uiso 1 1 calc R . . C25C C 0.1046(3) 0.33433(14) 0.02985(13) 0.0503(15) Uani 1 1 d . . . H25C H 0.0730 0.3195 0.0219 0.060 Uiso 1 1 calc R . . C26C C 0.1144(3) 0.36450(15) 0.01556(14) 0.0535(16) Uani 1 1 d . . . H26C H 0.0910 0.3703 -0.0031 0.064 Uiso 1 1 calc R . . C27C C 0.1583(3) 0.38619(14) 0.02842(13) 0.0507(15) Uani 1 1 d . . . H27C H 0.1617 0.4076 0.0193 0.061 Uiso 1 1 calc R . . O13A O 0.1623(2) 0.45302(9) 0.19689(9) 0.0584(11) Uani 1 1 d . . . H13D H 0.1386 0.4513 0.1807 0.088 Uiso 1 1 calc R . . O13B O 0.20094(18) 0.35345(9) 0.19262(9) 0.0501(10) Uani 1 1 d . . . H13E H 0.2154 0.3437 0.2087 0.075 Uiso 1 1 calc R . . O13C O 0.35538(18) 0.41900(9) 0.20053(9) 0.0512(10) Uani 1 1 d . . . H13F H 0.3619 0.4286 0.2180 0.077 Uiso 1 1 calc R . . Fe2 Fe 0.25133(4) 0.408075(18) 0.078321(18) 0.03977(19) Uani 1 1 d . . . Fe3 Fe 0.27469(4) 0.62846(2) 0.365607(18) 0.0471(2) Uani 1 1 d . . . N1D N 0.3530(2) 0.60136(11) 0.36789(11) 0.0483(12) Uani 1 1 d . . . N2D N 0.3157(2) 0.64865(11) 0.40286(10) 0.0450(12) Uani 1 1 d . . . N1E N 0.2361(2) 0.60739(12) 0.32798(12) 0.0498(13) Uani 1 1 d . . . N2E N 0.3200(2) 0.65417(11) 0.33224(10) 0.0406(11) Uani 1 1 d . . . N1F N 0.2293(2) 0.60147(14) 0.39726(12) 0.0591(14) Uani 1 1 d . . . N2F N 0.1912(2) 0.65316(13) 0.36656(11) 0.0549(14) Uani 1 1 d . . . C1D C 0.3945(3) 0.60999(15) 0.39189(13) 0.0446(14) Uani 1 1 d . . . C2D C 0.4492(3) 0.59273(15) 0.39798(14) 0.0543(16) Uani 1 1 d . . . H2D H 0.4762 0.5988 0.4152 0.065 Uiso 1 1 calc R . . C3D C 0.4651(3) 0.56612(16) 0.37880(17) 0.0659(19) Uani 1 1 d . . . H3D H 0.5027 0.5536 0.3830 0.079 Uiso 1 1 calc R . . C4D C 0.4261(3) 0.55822(16) 0.35394(15) 0.0625(18) Uani 1 1 d . . . H4D H 0.4377 0.5407 0.3401 0.075 Uiso 1 1 calc R . . C5D C 0.3692(3) 0.57565(15) 0.34865(14) 0.0577(17) Uani 1 1 d . . . H5D H 0.3418 0.5696 0.3315 0.069 Uiso 1 1 calc R . . C6D C 0.3704(3) 0.63621(14) 0.41153(12) 0.0410(14) Uani 1 1 d . . . H6D H 0.3930 0.6439 0.4297 0.049 Uiso 1 1 calc R . . C7D C 0.2853(2) 0.67120(14) 0.42682(13) 0.0413(14) Uani 1 1 d . . . C8D C 0.2528(3) 0.69847(15) 0.41615(12) 0.0446(15) Uani 1 1 d . . . H8D H 0.2510 0.7030 0.3940 0.053 Uiso 1 1 calc R . . C9D C 0.2223(2) 0.71968(13) 0.43768(11) 0.0403(13) Uani 1 1 d . . . C10D C 0.2231(3) 0.71191(13) 0.46976(12) 0.0425(14) Uani 1 1 d . . . C11D C 0.2550(3) 0.68382(14) 0.47965(12) 0.0523(17) Uani 1 1 d . . . H11D H 0.2552 0.6783 0.5016 0.063 Uiso 1 1 calc R . . C12D C 0.2871(3) 0.66325(14) 0.45790(13) 0.0469(15) Uani 1 1 d . . . H12D H 0.3096 0.6442 0.4650 0.056 Uiso 1 1 calc R . . C13D C 0.1854(4) 0.7500 0.42609(16) 0.044(2) Uani 1 2 d S . . H13J H 0.1414 0.7500 0.4358 0.053 Uiso 1 2 calc SR . . C14D C 0.1882(4) 0.73203(10) 0.49481(15) 0.082(2) Uani 1 1 d D . . H14G H 0.1426 0.7250 0.4942 0.098 Uiso 1 1 calc R . . H14H H 0.2055 0.7250 0.5157 0.098 Uiso 1 1 calc R . . C1E C 0.2501(3) 0.62242(16) 0.30031(14) 0.0569(17) Uani 1 1 d . . . C2E C 0.2192(3) 0.61561(18) 0.27163(15) 0.0681(19) Uani 1 1 d . . . H2E H 0.2307 0.6271 0.2527 0.082 Uiso 1 1 calc R . . C3E C 0.1721(3) 0.59208(18) 0.27112(17) 0.074(2) Uani 1 1 d . . . H3E H 0.1494 0.5874 0.2520 0.089 Uiso 1 1 calc R . . C4E C 0.1577(3) 0.57479(17) 0.29969(16) 0.069(2) Uani 1 1 d . . . H4E H 0.1274 0.5572 0.2998 0.083 Uiso 1 1 calc R . . C5E C 0.1888(3) 0.58421(16) 0.32728(16) 0.0617(18) Uani 1 1 d . . . H5E H 0.1765 0.5740 0.3467 0.074 Uiso 1 1 calc R . . C6E C 0.3012(3) 0.64693(14) 0.30359(14) 0.0508(15) Uani 1 1 d . . . H6E H 0.3199 0.6572 0.2855 0.061 Uiso 1 1 calc R . . C7E C 0.3778(3) 0.67377(14) 0.33479(13) 0.0464(15) Uani 1 1 d . . . C8E C 0.3816(3) 0.70079(13) 0.35611(12) 0.0409(14) Uani 1 1 d . . . H8E H 0.3465 0.7056 0.3699 0.049 Uiso 1 1 calc R . . C9E C 0.4345(2) 0.71963(12) 0.35697(12) 0.0366(13) Uani 1 1 d . . . C10E C 0.4875(3) 0.71203(16) 0.33806(14) 0.0553(17) Uani 1 1 d . . . C11E C 0.4840(3) 0.68521(14) 0.31786(17) 0.0629(19) Uani 1 1 d . . . H11E H 0.5203 0.6796 0.3052 0.076 Uiso 1 1 calc R . . C12E C 0.4296(3) 0.66662(14) 0.31574(14) 0.0509(16) Uani 1 1 d . . . H12E H 0.4276 0.6487 0.3011 0.061 Uiso 1 1 calc R . . C13E C 0.4366(4) 0.7500 0.37865(18) 0.044(2) Uani 1 2 d S . . H13K H 0.4780 0.7500 0.3909 0.053 Uiso 1 2 calc SR . . C14E C 0.5499(3) 0.73217(10) 0.3395(2) 0.079(2) Uani 1 1 d D . . H14I H 0.5730 0.7251 0.3590 0.095 Uiso 1 1 calc R . . H14J H 0.5766 0.7251 0.3212 0.095 Uiso 1 1 calc R . . C1F C 0.1716(3) 0.6137(2) 0.40720(15) 0.066(2) Uani 1 1 d . . . C2F C 0.1358(3) 0.5991(2) 0.43129(16) 0.087(3) Uani 1 1 d . . . H2F H 0.0957 0.6082 0.4376 0.105 Uiso 1 1 calc R . . C3F C 0.1592(5) 0.5712(3) 0.44597(17) 0.120(4) Uani 1 1 d . . . H3F H 0.1345 0.5605 0.4620 0.144 Uiso 1 1 calc R . . C4F C 0.2188(4) 0.5586(2) 0.43743(15) 0.083(2) Uani 1 1 d . . . H4F H 0.2365 0.5396 0.4475 0.100 Uiso 1 1 calc R . . C5F C 0.2513(4) 0.5752(2) 0.41335(17) 0.080(2) Uani 1 1 d . . . H5F H 0.2929 0.5673 0.4078 0.096 Uiso 1 1 calc R . . C6F C 0.1518(3) 0.6402(2) 0.38811(14) 0.070(2) Uani 1 1 d . . . H6F H 0.1097 0.6489 0.3906 0.084 Uiso 1 1 calc R . . C7F C 0.1658(3) 0.67361(17) 0.34230(13) 0.0559(18) Uani 1 1 d . . . C8F C 0.2020(3) 0.70088(16) 0.33119(13) 0.0547(17) Uani 1 1 d . . . H8F H 0.2419 0.7066 0.3408 0.066 Uiso 1 1 calc R . . C9F C 0.1774(3) 0.71928(17) 0.30567(14) 0.0602(18) Uani 1 1 d . . . C10F C 0.1185(3) 0.7123(2) 0.29262(16) 0.079(2) Uani 1 1 d . . . C11F C 0.0838(3) 0.68539(19) 0.3050(2) 0.084(3) Uani 1 1 d . . . H11F H 0.0427 0.6805 0.2963 0.101 Uiso 1 1 calc R . . C12F C 0.1065(3) 0.66621(17) 0.32874(16) 0.067(2) Uani 1 1 d . . . H12F H 0.0822 0.6479 0.3361 0.081 Uiso 1 1 calc R . . C13F C 0.2159(4) 0.7500 0.2941(2) 0.083(4) Uani 1 2 d S . . H13L H 0.2196 0.7500 0.2703 0.100 Uiso 1 2 calc SR . . C14F C 0.0918(4) 0.73214(11) 0.26370(17) 0.110(3) Uani 1 1 d D . . H14K H 0.1164 0.7250 0.2447 0.132 Uiso 1 1 calc R . . H14L H 0.0468 0.7250 0.2604 0.132 Uiso 1 1 calc R . . O13D O 0.1796(3) 0.7500 0.39174(11) 0.0553(16) Uani 1 2 d S . . H13G H 0.1590 0.7332 0.3859 0.083 Uiso 0.50 1 calc PR . . O13E O 0.3847(2) 0.7500 0.40017(12) 0.0477(14) Uani 1 2 d S . . H13H H 0.3868 0.7332 0.4118 0.072 Uiso 0.50 1 calc PR . . O13F O 0.2775(3) 0.7500 0.30818(16) 0.086(2) Uani 1 2 d S . . H13I H 0.2980 0.7668 0.3022 0.130 Uiso 0.50 1 calc PR . . Fe4 Fe 0.23043(3) 0.630367(18) 0.027067(17) 0.03575(18) Uani 1 1 d . . . N1G N 0.1868(2) 0.60578(10) -0.00766(9) 0.0372(11) Uani 1 1 d . . . N2G N 0.14698(19) 0.65393(10) 0.02660(10) 0.0371(10) Uani 1 1 d . . . N1H N 0.1913(2) 0.60648(11) 0.06327(10) 0.0416(11) Uani 1 1 d . . . N2H N 0.2737(2) 0.65431(11) 0.06228(10) 0.0398(11) Uani 1 1 d . . . N1I N 0.30810(19) 0.60382(10) 0.02604(10) 0.0393(11) Uani 1 1 d . . . N2I N 0.2742(2) 0.65284(10) -0.00876(9) 0.0369(11) Uani 1 1 d . . . C1G C 0.1307(2) 0.61919(13) -0.01712(12) 0.0354(13) Uani 1 1 d . . . C2G C 0.0954(3) 0.60754(15) -0.04215(11) 0.0466(15) Uani 1 1 d . . . H2G H 0.0546 0.6167 -0.0473 0.056 Uiso 1 1 calc R . . C3G C 0.1219(3) 0.58120(15) -0.06014(13) 0.0558(17) Uani 1 1 d . . . H3G H 0.0990 0.5722 -0.0777 0.067 Uiso 1 1 calc R . . C4G C 0.1821(3) 0.56859(14) -0.05173(14) 0.0526(16) Uani 1 1 d . . . H4G H 0.2017 0.5519 -0.0644 0.063 Uiso 1 1 calc R . . C5G C 0.2131(3) 0.58045(14) -0.02489(12) 0.0433(14) Uani 1 1 d . . . H5G H 0.2528 0.5710 -0.0184 0.052 Uiso 1 1 calc R . . C6G C 0.1084(2) 0.64452(13) 0.00345(12) 0.0372(13) Uani 1 1 d . . . H6G H 0.0672 0.6543 0.0006 0.045 Uiso 1 1 calc R . . C7G C 0.1211(2) 0.67459(13) 0.05120(12) 0.0365(13) Uani 1 1 d . . . C8G C 0.1553(2) 0.70105(12) 0.06388(11) 0.0359(13) Uani 1 1 d . . . H8G H 0.1968 0.7061 0.0557 0.043 Uiso 1 1 calc R . . C9G C 0.1305(3) 0.71996(13) 0.08788(12) 0.0439(14) Uani 1 1 d . . . C10G C 0.0697(3) 0.71253(14) 0.10115(13) 0.0478(15) Uani 1 1 d . . . C11G C 0.0356(3) 0.68626(15) 0.08764(14) 0.0563(17) Uani 1 1 d . . . H11G H -0.0066 0.6817 0.0951 0.068 Uiso 1 1 calc R . . C12G C 0.0604(3) 0.66708(13) 0.06434(12) 0.0419(14) Uani 1 1 d . . . H12G H 0.0369 0.6485 0.0568 0.050 Uiso 1 1 calc R . . C13G C 0.1673(4) 0.7500 0.09852(17) 0.046(2) Uani 1 2 d S . . H13P H 0.1673 0.7500 0.1224 0.055 Uiso 1 2 calc SR . . C14G C 0.0416(4) 0.73221(9) 0.12800(15) 0.071(2) Uani 1 1 d D . . H14M H -0.0038 0.7251 0.1303 0.086 Uiso 1 1 calc R . . H14N H 0.0641 0.7251 0.1477 0.086 Uiso 1 1 calc R . . C1H C 0.2063(3) 0.61908(13) 0.09235(12) 0.0417(14) Uani 1 1 d . . . C2H C 0.1807(3) 0.60726(14) 0.11998(13) 0.0456(15) Uani 1 1 d . . . H2H H 0.1924 0.6168 0.1398 0.055 Uiso 1 1 calc R . . C3H C 0.1374(3) 0.58129(15) 0.11885(14) 0.0527(16) Uani 1 1 d . . . H3H H 0.1196 0.5723 0.1378 0.063 Uiso 1 1 calc R . . C4H C 0.1204(3) 0.56859(15) 0.08850(13) 0.0523(16) Uani 1 1 d . . . H4H H 0.0904 0.5510 0.0867 0.063 Uiso 1 1 calc R . . C5H C 0.1476(2) 0.58189(13) 0.06226(13) 0.0398(14) Uani 1 1 d . . . H5H H 0.1353 0.5735 0.0420 0.048 Uiso 1 1 calc R . . C6H C 0.2537(3) 0.64505(14) 0.09069(13) 0.0433(14) Uani 1 1 d . . . H6H H 0.2701 0.6551 0.1095 0.052 Uiso 1 1 calc R . . C7H C 0.3309(2) 0.67423(13) 0.06131(12) 0.0384(13) Uani 1 1 d . . . C8H C 0.3345(2) 0.70068(12) 0.04076(11) 0.0327(12) Uani 1 1 d . . . H8H H 0.2992 0.7058 0.0272 0.039 Uiso 1 1 calc R . . C9H C 0.3890(3) 0.71964(14) 0.03982(12) 0.0427(14) Uani 1 1 d . . . C10H C 0.4430(3) 0.71222(15) 0.05948(15) 0.0532(16) Uani 1 1 d . . . C11H C 0.4373(3) 0.68505(17) 0.07916(17) 0.0666(19) Uani 1 1 d . . . H11H H 0.4725 0.6795 0.0926 0.080 Uiso 1 1 calc R . . C12H C 0.3817(3) 0.66506(14) 0.08023(14) 0.0510(15) Uani 1 1 d . . . H12H H 0.3795 0.6461 0.0935 0.061 Uiso 1 1 calc R . . C13H C 0.3942(4) 0.7500 0.01936(17) 0.0409(19) Uani 1 2 d S . . H13Q H 0.4364 0.7500 0.0079 0.049 Uiso 1 2 calc SR . . C14H C 0.5029(3) 0.73227(10) 0.0610(2) 0.098(3) Uani 1 1 d D . . H14O H 0.5259 0.7253 0.0806 0.118 Uiso 1 1 calc R . . H14P H 0.5299 0.7253 0.0428 0.118 Uiso 1 1 calc R . . C1I C 0.3533(2) 0.61410(13) 0.00478(12) 0.0371(13) Uani 1 1 d . . . C2I C 0.4127(3) 0.59867(13) 0.00177(13) 0.0423(14) Uani 1 1 d . . . H2I H 0.4439 0.6066 -0.0129 0.051 Uiso 1 1 calc R . . C3I C 0.4253(3) 0.57203(14) 0.02022(15) 0.0536(16) Uani 1 1 d . . . H3I H 0.4656 0.5611 0.0183 0.064 Uiso 1 1 calc R . . C4I C 0.3800(3) 0.56052(15) 0.04192(15) 0.0572(17) Uani 1 1 d . . . H4I H 0.3881 0.5415 0.0545 0.069 Uiso 1 1 calc R . . C5I C 0.3226(3) 0.57778(14) 0.04462(14) 0.0462(15) Uani 1 1 d . . . H5I H 0.2923 0.5709 0.0602 0.055 Uiso 1 1 calc R . . C6I C 0.3322(3) 0.64089(13) -0.01464(13) 0.0395(14) Uani 1 1 d . . . H6I H 0.3586 0.6497 -0.0310 0.047 Uiso 1 1 calc R . . C7I C 0.2444(2) 0.67352(11) -0.03206(11) 0.0297(12) Uani 1 1 d . . . C8I C 0.2086(2) 0.70076(12) -0.02234(12) 0.0335(12) Uani 1 1 d . . . H8I H 0.2062 0.7062 -0.0004 0.040 Uiso 1 1 calc R . . C9I C 0.1770(2) 0.71969(12) -0.04420(11) 0.0303(12) Uani 1 1 d . . . C10I C 0.1813(2) 0.71235(12) -0.07697(11) 0.0359(13) Uani 1 1 d . . . C11I C 0.2166(3) 0.68495(12) -0.08585(13) 0.0391(13) Uani 1 1 d . . . H11I H 0.2190 0.6794 -0.1078 0.047 Uiso 1 1 calc R . . C12I C 0.2485(3) 0.66533(13) -0.06416(13) 0.0426(14) Uani 1 1 d . . . H12I H 0.2727 0.6467 -0.0710 0.051 Uiso 1 1 calc R . . C13I C 0.1400(3) 0.7500 -0.03361(16) 0.0345(18) Uani 1 2 d S . . H13R H 0.0968 0.7500 -0.0441 0.041 Uiso 1 2 calc SR . . C14I C 0.1443(3) 0.73231(10) -0.10176(13) 0.0534(16) Uani 1 1 d D . . H14Q H 0.1602 0.7252 -0.1229 0.064 Uiso 1 1 calc R . . H14R H 0.0988 0.7252 -0.1004 0.064 Uiso 1 1 calc R . . O13G O 0.2301(3) 0.7500 0.08886(14) 0.0570(16) Uani 1 2 d S . . H13M H 0.2486 0.7330 0.0958 0.086 Uiso 0.50 1 calc PR . . O13H O 0.3425(3) 0.7500 -0.00333(12) 0.0521(15) Uani 1 2 d S . . H13N H 0.3447 0.7329 -0.0146 0.078 Uiso 0.50 1 calc PR . . O13I O 0.1317(2) 0.7500 -0.00057(12) 0.0463(14) Uani 1 2 d S . . H13O H 0.1117 0.7329 0.0049 0.069 Uiso 0.50 1 calc PR . . 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 Cl1 0.0532(9) 0.0778(10) 0.0467(8) -0.0020(8) -0.0060(7) -0.0032(8) O1 0.047(2) 0.106(3) 0.065(3) 0.006(3) -0.013(2) -0.003(2) O2 0.084(3) 0.062(3) 0.084(3) -0.019(2) 0.000(3) -0.008(2) O3 0.068(3) 0.171(5) 0.081(3) 0.056(3) -0.007(3) -0.010(3) O4 0.064(3) 0.090(3) 0.121(4) -0.042(3) 0.015(3) -0.014(3) Cl2 0.0827(12) 0.1058(14) 0.0529(10) -0.0228(9) 0.0139(9) -0.0242(11) O5 0.096(3) 0.110(4) 0.099(4) -0.056(3) 0.048(3) -0.043(3) O6 0.212(6) 0.285(7) 0.161(6) -0.134(5) 0.105(5) -0.192(6) O7 0.277(10) 0.408(11) 0.114(6) 0.023(8) -0.013(7) 0.160(9) O8 0.127(5) 0.125(4) 0.075(3) -0.053(3) 0.008(3) -0.007(4) Cl3 0.0402(9) 0.0773(11) 0.0762(11) 0.0132(9) 0.0014(8) 0.0068(8) O9 0.057(3) 0.087(3) 0.069(3) -0.019(2) -0.014(2) 0.021(2) O10 0.076(3) 0.065(3) 0.116(4) 0.010(3) 0.034(3) 0.004(2) O11 0.094(4) 0.107(4) 0.071(3) -0.030(3) -0.010(3) 0.006(3) O12 0.059(3) 0.092(3) 0.099(3) 0.008(3) 0.012(3) -0.005(2) Cl4 0.0481(12) 0.0442(11) 0.0443(11) 0.000 -0.0092(9) 0.000 O13 0.058(3) 0.051(3) 0.107(5) 0.000 -0.040(3) 0.000 O14 0.060(3) 0.061(3) 0.063(3) -0.019(2) -0.004(2) -0.009(2) O15 0.101(5) 0.057(4) 0.057(4) 0.000 0.024(3) 0.000 Cl5 0.0730(15) 0.0615(13) 0.0348(11) 0.000 0.0015(10) 0.000 O17 0.111(5) 0.196(10) 0.163(9) 0.000 0.090(6) 0.000 O18 0.175(7) 0.081(5) 0.066(4) 0.000 -0.067(5) 0.000 O19 0.165(5) 0.054(3) 0.037(2) 0.012(2) -0.005(3) -0.001(3) Cl6 0.0436(10) 0.0423(10) 0.0367(10) 0.000 0.000 0.0060(8) O21 0.062(3) 0.055(2) 0.048(2) -0.0222(19) -0.0067(19) 0.0142(19) O22 0.074(3) 0.061(3) 0.049(2) -0.0150(19) -0.028(2) 0.008(2) Cl7 0.051(2) 0.045(2) 0.039(2) 0.0111(16) -0.0118(17) -0.0003(17) O25 0.031(4) 0.090(7) 0.204(12) -0.011(8) 0.001(5) 0.003(4) O26 0.094(6) 0.082(6) 0.055(5) -0.016(4) 0.006(5) -0.025(5) O27 0.111(7) 0.091(6) 0.051(4) 0.011(4) 0.014(5) 0.016(6) O28 0.074(6) 0.043(4) 0.104(7) 0.019(4) -0.020(5) -0.008(4) Cl7D 0.088(4) 0.041(2) 0.046(2) -0.0025(19) -0.022(2) 0.006(2) O25D 0.269(14) 0.150(7) 0.123(9) 0.098(7) 0.091(10) 0.100(10) O26D 0.092(7) 0.097(7) 0.045(5) 0.011(4) -0.012(4) -0.036(6) O27D 0.067(5) 0.145(9) 0.105(9) -0.041(7) -0.021(6) -0.029(6) O28D 0.132(10) 0.187(9) 0.159(10) -0.114(9) -0.052(9) -0.037(10) Cl8 0.0575(9) 0.0803(11) 0.0648(10) 0.0210(9) -0.0135(8) -0.0108(9) O29 0.064(3) 0.061(2) 0.065(3) 0.007(2) -0.006(2) -0.002(2) O30 0.067(3) 0.075(3) 0.084(3) 0.008(3) 0.008(2) 0.015(2) O31 0.127(5) 0.275(7) 0.181(5) 0.171(5) 0.116(4) 0.115(5) O32 0.359(9) 0.157(6) 0.218(6) 0.086(5) -0.231(6) -0.149(6) Cl9 0.0455(16) 0.0589(17) 0.0437(16) -0.0015(13) 0.0030(13) 0.0046(14) O33 0.034(4) 0.013(3) 0.069(4) 0.007(3) -0.046(3) -0.005(3) O34 0.055(5) 0.063(6) 0.374(19) -0.024(10) 0.002(8) -0.023(5) O35 0.151(8) 0.082(6) 0.141(8) 0.010(7) -0.071(8) 0.046(7) O36 0.439(18) 0.132(9) 0.044(5) -0.012(5) 0.065(8) -0.174(11) Fe1 0.0460(4) 0.0346(4) 0.0273(4) 0.0017(3) -0.0007(3) -0.0004(3) N1A 0.048(3) 0.039(2) 0.033(2) -0.002(2) -0.006(2) -0.004(2) N2A 0.047(3) 0.032(2) 0.041(3) -0.001(2) 0.008(2) 0.001(2) N3A 0.045(3) 0.056(3) 0.029(2) 0.008(2) 0.007(2) -0.012(2) N4A 0.058(3) 0.043(3) 0.039(3) 0.002(2) 0.013(2) 0.000(2) N1B 0.052(3) 0.041(2) 0.030(2) 0.006(2) -0.006(2) -0.002(2) N2B 0.044(3) 0.041(2) 0.024(2) 0.0102(19) 0.0031(19) -0.001(2) N3B 0.046(3) 0.045(3) 0.028(2) 0.001(2) -0.003(2) -0.003(2) N4B 0.066(3) 0.041(2) 0.021(2) -0.0028(19) 0.005(2) -0.005(2) N1C 0.043(3) 0.048(3) 0.019(2) 0.0027(19) 0.0072(19) 0.014(2) N2C 0.040(3) 0.043(3) 0.030(2) 0.004(2) -0.005(2) -0.001(2) N3C 0.051(3) 0.040(2) 0.026(2) -0.0056(19) 0.004(2) -0.004(2) N4C 0.065(3) 0.035(2) 0.017(2) -0.0005(18) 0.001(2) 0.003(2) C1A 0.045(3) 0.045(3) 0.045(3) -0.018(3) 0.001(3) -0.007(3) C2A 0.031(3) 0.068(4) 0.070(4) 0.010(3) -0.005(3) -0.004(3) C3A 0.059(4) 0.054(4) 0.053(4) -0.002(3) -0.018(3) 0.009(3) C4A 0.054(4) 0.048(3) 0.046(3) -0.008(3) -0.010(3) 0.006(3) C5A 0.044(3) 0.047(3) 0.031(3) 0.000(3) -0.004(3) 0.006(3) C6A 0.051(4) 0.035(3) 0.032(3) 0.001(2) -0.003(3) -0.009(3) C7A 0.049(3) 0.042(3) 0.033(3) 0.005(2) 0.009(3) -0.005(3) C8A 0.045(3) 0.032(3) 0.023(3) -0.003(2) 0.007(2) -0.009(2) C9A 0.043(3) 0.048(3) 0.027(3) -0.007(2) 0.006(2) 0.000(3) C10A 0.066(4) 0.044(3) 0.037(3) 0.008(3) 0.003(3) 0.005(3) C11A 0.093(5) 0.041(3) 0.044(3) -0.003(3) -0.009(3) -0.013(3) C12A 0.089(5) 0.050(4) 0.028(3) -0.007(3) -0.006(3) -0.020(3) C13A 0.048(3) 0.038(3) 0.034(3) -0.001(2) 0.005(2) -0.003(3) C14A 0.117(6) 0.044(3) 0.028(3) -0.002(3) 0.008(3) -0.006(4) C15A 0.116(6) 0.037(3) 0.052(4) -0.001(3) 0.019(4) -0.010(4) C16A 0.079(4) 0.038(3) 0.036(3) 0.011(3) 0.008(3) 0.007(3) C17A 0.057(4) 0.042(3) 0.032(3) -0.005(3) -0.008(3) -0.003(3) C18A 0.045(3) 0.045(3) 0.030(3) 0.005(3) -0.010(3) -0.008(3) C19A 0.065(4) 0.037(3) 0.022(3) -0.015(2) 0.007(3) -0.009(3) C20A 0.084(5) 0.049(4) 0.048(4) 0.010(3) 0.015(3) -0.007(3) C21A 0.114(6) 0.045(4) 0.037(3) -0.006(3) 0.014(4) -0.028(4) C22A 0.056(4) 0.043(3) 0.043(3) 0.004(3) -0.012(3) -0.011(3) C23A 0.064(4) 0.062(4) 0.048(4) 0.016(3) 0.011(3) -0.014(3) C24A 0.062(4) 0.081(5) 0.067(4) 0.015(4) 0.016(4) -0.006(4) C25A 0.083(5) 0.048(4) 0.089(5) 0.008(4) 0.034(4) -0.003(4) C26A 0.078(5) 0.053(4) 0.065(4) -0.005(3) 0.033(4) 0.007(4) C27A 0.079(5) 0.046(4) 0.058(4) 0.002(3) 0.024(3) 0.003(3) C1B 0.049(3) 0.036(3) 0.035(3) 0.011(2) 0.006(3) -0.003(3) C2B 0.051(4) 0.052(4) 0.040(3) 0.000(3) 0.006(3) 0.005(3) C3B 0.054(4) 0.040(3) 0.055(4) 0.000(3) -0.012(3) 0.011(3) C4B 0.058(4) 0.051(4) 0.037(3) -0.003(3) 0.002(3) 0.001(3) C5B 0.046(3) 0.041(3) 0.045(3) -0.005(3) -0.007(3) 0.001(3) C6B 0.048(3) 0.044(3) 0.029(3) -0.001(2) 0.006(2) -0.003(3) C7B 0.049(3) 0.036(3) 0.021(3) -0.003(2) -0.002(2) 0.008(2) C8B 0.045(3) 0.032(3) 0.037(3) 0.019(2) -0.006(3) -0.011(2) C9B 0.044(3) 0.030(3) 0.040(3) 0.006(2) -0.003(3) 0.005(2) C10B 0.048(4) 0.056(4) 0.042(3) 0.004(3) -0.010(3) -0.013(3) C11B 0.037(3) 0.070(4) 0.036(3) -0.001(3) 0.008(3) -0.006(3) C12B 0.045(3) 0.043(3) 0.026(3) 0.002(2) 0.006(2) -0.003(2) C13B 0.047(3) 0.031(3) 0.035(3) -0.002(2) 0.001(3) -0.004(2) C14B 0.065(4) 0.092(5) 0.047(4) 0.000(3) 0.000(3) -0.037(4) C15B 0.060(4) 0.119(6) 0.038(3) 0.013(4) -0.015(3) -0.042(4) C16B 0.046(3) 0.050(3) 0.034(3) -0.002(3) -0.002(3) -0.010(3) C17B 0.042(3) 0.033(3) 0.027(3) -0.005(2) 0.005(2) -0.003(2) C18B 0.038(3) 0.032(3) 0.038(3) -0.007(2) -0.001(2) 0.002(2) C19B 0.043(3) 0.041(3) 0.026(3) -0.008(2) -0.001(2) 0.008(3) C20B 0.054(4) 0.042(3) 0.032(3) 0.002(2) 0.000(3) 0.004(3) C21B 0.045(3) 0.067(4) 0.036(3) -0.008(3) -0.013(3) -0.002(3) C22B 0.054(4) 0.029(3) 0.051(3) -0.005(3) -0.008(3) -0.005(3) C23B 0.080(4) 0.033(3) 0.021(3) -0.008(2) 0.003(3) -0.004(3) C24B 0.087(5) 0.042(3) 0.039(3) 0.000(3) 0.003(3) 0.004(3) C25B 0.118(6) 0.034(3) 0.064(4) 0.000(3) 0.032(4) 0.009(4) C26B 0.128(6) 0.051(4) 0.032(3) 0.009(3) 0.012(4) -0.022(4) C27B 0.085(4) 0.044(3) 0.037(3) 0.002(3) 0.013(3) -0.006(3) C1C 0.039(3) 0.028(3) 0.035(3) 0.005(2) -0.010(2) -0.003(2) C2C 0.037(3) 0.035(3) 0.042(3) 0.003(2) 0.000(3) 0.005(2) C3C 0.037(3) 0.051(3) 0.041(3) 0.025(3) 0.001(3) 0.004(3) C4C 0.043(3) 0.037(3) 0.043(3) 0.018(3) 0.003(3) 0.013(2) C5C 0.053(4) 0.044(3) 0.037(3) 0.012(3) 0.001(3) 0.006(3) C6C 0.041(3) 0.026(3) 0.039(3) 0.001(2) 0.000(2) 0.002(2) C7C 0.029(3) 0.037(3) 0.032(3) 0.014(2) -0.001(2) 0.006(2) C8C 0.033(3) 0.049(3) 0.026(3) -0.012(2) 0.002(2) 0.006(2) C9C 0.036(3) 0.045(3) 0.033(3) -0.007(2) -0.014(2) -0.007(2) C10C 0.030(3) 0.059(4) 0.033(3) -0.009(3) -0.003(2) -0.005(3) C11C 0.055(4) 0.045(3) 0.030(3) -0.005(2) -0.018(3) 0.013(3) C12C 0.045(3) 0.044(3) 0.033(3) 0.000(2) 0.004(3) -0.003(3) C13C 0.037(3) 0.045(3) 0.046(3) -0.011(3) 0.002(2) -0.007(3) C14C 0.033(3) 0.068(4) 0.062(4) -0.012(3) 0.000(3) 0.019(3) C15C 0.027(3) 0.070(4) 0.042(3) -0.010(3) 0.005(3) 0.003(3) C16C 0.049(4) 0.058(4) 0.038(3) 0.005(3) 0.013(3) 0.005(3) C17C 0.037(3) 0.053(3) 0.028(3) 0.001(2) 0.013(2) -0.006(3) C18C 0.042(3) 0.046(3) 0.040(3) 0.006(3) 0.015(3) -0.006(3) C19C 0.035(3) 0.044(3) 0.032(3) 0.005(2) 0.005(2) -0.008(2) C20C 0.047(4) 0.065(4) 0.033(3) -0.007(3) 0.009(3) 0.001(3) C21C 0.059(4) 0.048(3) 0.044(3) -0.001(3) 0.009(3) 0.010(3) C22C 0.039(3) 0.037(3) 0.036(3) 0.007(2) 0.006(2) -0.004(2) C23C 0.044(3) 0.046(3) 0.026(3) -0.005(2) -0.001(2) 0.010(3) C24C 0.050(3) 0.044(3) 0.032(3) -0.013(2) 0.003(3) 0.007(3) C25C 0.050(3) 0.055(4) 0.046(3) -0.008(3) 0.003(3) 0.008(3) C26C 0.059(4) 0.065(4) 0.036(3) -0.005(3) -0.008(3) 0.012(3) C27C 0.072(4) 0.046(3) 0.034(3) -0.004(3) -0.002(3) 0.013(3) O13A 0.072(3) 0.064(2) 0.039(2) -0.001(2) -0.0041(19) -0.012(2) O13B 0.043(2) 0.062(2) 0.045(2) 0.009(2) -0.0012(18) 0.000(2) O13C 0.052(2) 0.052(2) 0.050(2) -0.0048(19) -0.0035(19) -0.006(2) Fe2 0.0518(5) 0.0407(4) 0.0269(4) -0.0006(3) 0.0040(3) -0.0053(4) Fe3 0.0390(5) 0.0654(5) 0.0370(4) -0.0116(4) 0.0107(4) -0.0097(4) N1D 0.050(3) 0.055(3) 0.040(3) -0.004(2) 0.019(2) -0.006(2) N2D 0.040(3) 0.057(3) 0.038(3) -0.009(2) 0.011(2) -0.014(2) N1E 0.035(3) 0.060(3) 0.054(3) -0.017(2) 0.010(2) -0.003(2) N2E 0.035(3) 0.050(3) 0.036(3) -0.006(2) 0.010(2) -0.004(2) N1F 0.038(3) 0.078(4) 0.061(3) -0.013(3) 0.012(3) -0.028(3) N2F 0.031(3) 0.088(4) 0.046(3) -0.032(3) 0.010(2) -0.014(2) C1D 0.034(3) 0.059(4) 0.041(3) 0.003(3) 0.004(3) -0.014(3) C2D 0.058(4) 0.056(4) 0.049(4) 0.006(3) 0.005(3) -0.009(3) C3D 0.063(4) 0.059(4) 0.075(5) -0.001(4) -0.003(4) -0.002(3) C4D 0.072(5) 0.059(4) 0.057(4) -0.008(3) 0.009(4) 0.007(3) C5D 0.068(4) 0.059(4) 0.046(4) -0.005(3) 0.012(3) -0.015(3) C6D 0.038(3) 0.060(4) 0.026(3) 0.005(3) 0.005(2) -0.011(3) C7D 0.030(3) 0.057(3) 0.037(3) -0.016(3) 0.010(2) -0.009(3) C8D 0.035(3) 0.080(4) 0.019(3) -0.006(3) 0.002(2) -0.012(3) C9D 0.041(3) 0.056(3) 0.024(3) -0.020(2) 0.002(2) -0.015(3) C10D 0.050(3) 0.046(3) 0.031(3) -0.005(3) 0.011(3) -0.014(3) C11D 0.092(5) 0.048(3) 0.017(3) -0.001(2) 0.008(3) -0.023(3) C12D 0.050(4) 0.053(3) 0.038(3) 0.005(3) 0.001(3) -0.007(3) C13D 0.036(4) 0.079(6) 0.018(4) 0.000 -0.008(3) 0.000 C14D 0.142(6) 0.045(3) 0.058(4) -0.016(3) 0.063(4) -0.038(4) C1E 0.058(4) 0.080(4) 0.033(3) -0.021(3) 0.014(3) 0.012(3) C2E 0.070(4) 0.094(5) 0.041(4) -0.017(4) 0.017(3) -0.019(4) C3E 0.064(4) 0.094(5) 0.064(5) -0.032(4) -0.006(4) -0.003(4) C4E 0.062(4) 0.080(5) 0.065(4) -0.032(4) 0.018(4) -0.013(4) C5E 0.058(4) 0.068(4) 0.059(4) -0.020(3) 0.024(3) -0.011(3) C6E 0.050(4) 0.055(4) 0.048(4) -0.009(3) 0.014(3) -0.002(3) C7E 0.039(3) 0.062(4) 0.038(3) 0.002(3) 0.014(3) 0.008(3) C8E 0.037(3) 0.055(3) 0.031(3) 0.001(3) 0.005(2) 0.006(3) C9E 0.026(3) 0.043(3) 0.041(3) 0.004(2) -0.001(2) -0.005(2) C10E 0.038(4) 0.074(4) 0.054(4) 0.001(3) 0.008(3) 0.000(3) C11E 0.051(4) 0.040(3) 0.098(5) -0.011(3) 0.040(4) -0.002(3) C12E 0.052(4) 0.053(3) 0.049(3) -0.017(3) 0.023(3) 0.000(3) C13E 0.041(5) 0.055(5) 0.036(4) 0.000 -0.001(4) 0.000 C14E 0.042(4) 0.064(4) 0.131(7) -0.012(4) 0.005(4) -0.009(3) C1F 0.042(4) 0.113(6) 0.042(4) -0.024(4) 0.000(3) -0.036(4) C2F 0.052(4) 0.169(8) 0.040(4) -0.039(5) 0.018(3) -0.059(5) C3F 0.135(8) 0.194(10) 0.031(4) -0.020(5) 0.007(5) -0.119(7) C4F 0.090(5) 0.120(6) 0.040(4) 0.002(4) 0.010(4) -0.080(5) C5F 0.091(5) 0.092(5) 0.057(4) -0.024(4) 0.007(4) -0.043(5) C6F 0.042(4) 0.126(6) 0.043(4) -0.058(4) 0.017(3) -0.026(4) C7F 0.034(3) 0.098(5) 0.036(3) -0.042(3) -0.006(3) 0.021(3) C8F 0.043(4) 0.087(5) 0.034(3) -0.025(3) 0.006(3) 0.007(3) C9F 0.046(4) 0.096(5) 0.039(3) -0.026(3) 0.006(3) 0.019(3) C10F 0.059(4) 0.121(6) 0.056(4) -0.046(4) -0.033(3) 0.030(4) C11F 0.043(4) 0.085(5) 0.125(7) -0.060(5) -0.022(4) 0.004(4) C12F 0.051(4) 0.077(4) 0.074(4) -0.056(4) -0.017(4) 0.021(3) C13F 0.021(5) 0.185(12) 0.042(5) 0.000 0.005(4) 0.000 C14F 0.096(5) 0.154(7) 0.081(5) -0.065(5) -0.054(4) 0.071(5) O13D 0.056(4) 0.088(4) 0.021(3) 0.000 -0.011(2) 0.000 O13E 0.043(3) 0.055(3) 0.045(3) 0.000 0.014(3) 0.000 O13F 0.023(3) 0.172(7) 0.064(4) 0.000 0.015(3) 0.000 Fe4 0.0362(4) 0.0407(4) 0.0304(4) 0.0020(3) -0.0042(3) 0.0023(3) N1G 0.038(3) 0.048(3) 0.026(2) 0.000(2) 0.007(2) -0.013(2) N2G 0.036(2) 0.038(2) 0.037(2) 0.015(2) -0.001(2) 0.0003(19) N1H 0.043(3) 0.051(3) 0.030(2) -0.002(2) -0.006(2) 0.019(2) N2H 0.037(3) 0.048(3) 0.035(2) 0.003(2) -0.010(2) 0.007(2) N1I 0.036(2) 0.040(2) 0.042(3) 0.003(2) -0.009(2) 0.005(2) N2I 0.045(3) 0.043(3) 0.023(2) -0.0042(19) -0.005(2) -0.001(2) C1G 0.026(3) 0.051(3) 0.028(3) 0.014(2) 0.000(2) -0.004(2) C2G 0.041(3) 0.078(4) 0.021(3) 0.007(3) -0.005(2) -0.009(3) C3G 0.074(4) 0.069(4) 0.024(3) 0.012(3) -0.010(3) -0.022(3) C4G 0.067(4) 0.042(3) 0.049(4) -0.003(3) 0.009(3) -0.009(3) C5G 0.049(3) 0.048(3) 0.033(3) -0.003(3) 0.005(3) -0.016(3) C6G 0.028(3) 0.046(3) 0.038(3) 0.016(3) -0.006(2) -0.005(2) C7G 0.032(3) 0.047(3) 0.030(3) 0.014(2) -0.003(2) 0.003(3) C8G 0.038(3) 0.047(3) 0.023(3) 0.005(2) 0.002(2) 0.000(3) C9G 0.056(4) 0.043(3) 0.032(3) 0.005(3) -0.010(3) 0.015(3) C10G 0.055(4) 0.049(3) 0.040(3) 0.017(3) 0.010(3) -0.012(3) C11G 0.049(4) 0.070(4) 0.050(4) 0.018(3) 0.017(3) 0.006(3) C12G 0.052(4) 0.044(3) 0.029(3) -0.003(2) -0.005(3) -0.002(3) C13G 0.054(5) 0.063(5) 0.020(4) 0.000 -0.013(4) 0.000 C14G 0.110(6) 0.052(3) 0.052(4) 0.002(3) 0.036(4) 0.002(4) C1H 0.043(3) 0.046(3) 0.036(3) 0.008(3) 0.005(3) 0.007(3) C2H 0.040(3) 0.057(4) 0.040(3) 0.001(3) -0.006(3) 0.001(3) C3H 0.039(3) 0.070(4) 0.050(4) 0.012(3) 0.006(3) 0.014(3) C4H 0.052(4) 0.066(4) 0.039(3) 0.007(3) -0.001(3) -0.004(3) C5H 0.035(3) 0.045(3) 0.040(3) 0.004(3) -0.008(3) -0.003(3) C6H 0.036(3) 0.059(4) 0.035(3) -0.009(3) -0.011(3) 0.006(3) C7H 0.036(3) 0.046(3) 0.033(3) -0.007(3) -0.016(2) 0.003(3) C8H 0.029(3) 0.043(3) 0.027(3) -0.006(2) -0.011(2) -0.002(2) C9H 0.043(3) 0.057(3) 0.028(3) -0.009(3) 0.003(2) 0.019(3) C10H 0.029(3) 0.065(4) 0.066(4) 0.006(3) -0.014(3) -0.003(3) C11H 0.038(4) 0.085(5) 0.077(4) 0.029(4) -0.026(3) 0.000(3) C12H 0.048(4) 0.056(3) 0.049(3) 0.016(3) -0.020(3) -0.008(3) C13H 0.047(5) 0.047(5) 0.029(4) 0.000 -0.011(4) 0.000 C14H 0.022(3) 0.087(4) 0.186(8) 0.072(5) -0.015(4) -0.003(3) C1I 0.028(3) 0.047(3) 0.037(3) -0.001(3) -0.004(2) 0.011(2) C2I 0.038(3) 0.051(3) 0.038(3) 0.004(3) -0.006(3) -0.006(3) C3I 0.038(3) 0.054(4) 0.070(4) 0.008(3) -0.012(3) 0.018(3) C4I 0.053(4) 0.057(4) 0.061(4) 0.011(3) -0.007(3) 0.007(3) C5I 0.038(3) 0.054(4) 0.047(3) 0.007(3) 0.002(3) 0.002(3) C6I 0.033(3) 0.049(3) 0.037(3) -0.011(3) -0.006(3) -0.005(3) C7I 0.034(3) 0.030(3) 0.026(3) 0.000(2) -0.004(2) -0.010(2) C8I 0.035(3) 0.040(3) 0.026(3) -0.006(2) -0.001(2) -0.009(2) C9I 0.025(3) 0.035(3) 0.031(3) 0.004(2) -0.009(2) -0.007(2) C10I 0.044(3) 0.037(3) 0.027(3) 0.004(2) -0.007(2) -0.013(2) C11I 0.053(3) 0.032(3) 0.033(3) -0.002(2) 0.003(3) 0.002(3) C12I 0.043(3) 0.043(3) 0.042(3) -0.001(3) -0.002(3) -0.003(3) C13I 0.031(4) 0.049(4) 0.023(4) 0.000 -0.003(3) 0.000 C14I 0.075(4) 0.049(3) 0.037(3) 0.007(3) -0.029(3) -0.007(3) O13G 0.056(4) 0.061(4) 0.054(4) 0.000 -0.025(3) 0.000 O13H 0.075(4) 0.038(3) 0.044(3) 0.000 -0.009(3) 0.000 O13I 0.039(3) 0.054(3) 0.046(3) 0.000 0.009(3) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 O2 1.413(4) . ? Cl1 O3 1.434(4) . ? Cl1 O1 1.436(4) . ? Cl1 O4 1.448(4) . ? Cl2 O6 1.384(5) . ? Cl2 O8 1.396(4) . ? Cl2 O5 1.423(4) . ? Cl2 O7 1.485(6) . ? Cl3 O9 1.408(4) . ? Cl3 O10 1.411(4) . ? Cl3 O12 1.416(4) . ? Cl3 O11 1.506(4) . ? Cl4 O13 1.429(5) . ? Cl4 O15 1.431(5) . ? Cl4 O14 1.435(3) . ? Cl4 O14 1.435(3) 3 ? Cl5 O19 1.422(4) 3 ? Cl5 O19 1.422(4) . ? Cl5 O18 1.425(5) . ? Cl5 O17 1.427(5) . ? Cl6 O22 1.427(4) 2_665 ? Cl6 O22 1.427(4) . ? Cl6 O21 1.436(3) . ? Cl6 O21 1.436(3) 2_665 ? Cl7 O25 1.424(6) . ? Cl7 O28 1.426(6) . ? Cl7 O26 1.447(6) . ? Cl7 O27 1.449(6) . ? Cl7D O28D 1.419(7) . ? Cl7D O26D 1.427(7) . ? Cl7D O25D 1.434(7) . ? Cl7D O27D 1.443(7) . ? Cl8 O31 1.415(4) . ? Cl8 O32 1.418(5) . ? Cl8 O30 1.432(4) . ? Cl8 O29 1.436(4) . ? Cl9 O33 1.368(5) . ? Cl9 O35 1.421(6) . ? Cl9 O34 1.443(6) . ? Cl9 O36 1.503(6) . ? Fe1 N1B 1.955(4) . ? Fe1 N1A 1.966(4) . ? Fe1 N2A 1.972(4) . ? Fe1 N2C 1.981(4) . ? Fe1 N1C 1.984(4) . ? Fe1 N2B 1.984(4) . ? N1A C1A 1.355(7) . ? N1A C5A 1.357(7) . ? N2A C6A 1.291(7) . ? N2A C7A 1.448(7) . ? N3A C22A 1.294(7) . ? N3A C19A 1.450(6) . ? N3A Fe2 1.969(4) . ? N4A C27A 1.329(7) . ? N4A C23A 1.353(8) . ? N4A Fe2 1.961(5) . ? N1B C5B 1.340(7) . ? N1B C1B 1.349(7) . ? N2B C6B 1.299(6) . ? N2B C7B 1.433(6) . ? N3B C22B 1.286(6) . ? N3B C19B 1.442(7) . ? N3B Fe2 1.992(4) . ? N4B C27B 1.322(7) . ? N4B C23B 1.369(7) . ? N4B Fe2 1.961(4) . ? N1C C5C 1.335(6) . ? N1C C1C 1.356(6) . ? N2C C6C 1.275(6) . ? N2C C7C 1.445(6) . ? N3C C22C 1.276(6) . ? N3C C19C 1.433(7) . ? N3C Fe2 1.993(4) . ? N4C C27C 1.320(7) . ? N4C C23C 1.367(6) . ? N4C Fe2 1.969(4) . ? C1A C2A 1.386(8) . ? C1A C6A 1.430(7) . ? C2A C3A 1.352(8) . ? C2A H2A 0.9500 . ? C3A C4A 1.361(8) . ? C3A H3A 0.9500 . ? C4A C5A 1.372(8) . ? C4A H4A 0.9500 . ? C5A H5A 0.9500 . ? C6A H6A 0.9500 . ? C7A C12A 1.374(7) . ? C7A C8A 1.387(7) . ? C8A C9A 1.391(7) . ? C8A H8A 0.9500 . ? C9A C10A 1.410(8) . ? C9A C13A 1.514(7) . ? C10A C11A 1.434(8) . ? C10A C14A 1.512(8) . ? C11A C12A 1.344(8) . ? C11A H11A 0.9500 . ? C12A H12A 0.9500 . ? C13A O13A 1.433(6) . ? C13A C17A 1.522(8) . ? C13A H13A 1.0000 . ? C14A C15A 1.495(8) . ? C14A H14A 0.9900 . ? C14A H14B 0.9900 . ? C15A C16A 1.547(8) . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C16A C21A 1.373(8) . ? C16A C17A 1.396(8) . ? C17A C18A 1.324(8) . ? C18A C19A 1.386(7) . ? C18A H18A 0.9500 . ? C19A C20A 1.413(8) . ? C20A C21A 1.375(8) . ? C20A H20A 0.9500 . ? C21A H21A 0.9500 . ? C22A C23A 1.430(8) . ? C22A H22A 0.9500 . ? C23A C24A 1.410(9) . ? C24A C25A 1.363(9) . ? C24A H24A 0.9500 . ? C25A C26A 1.354(10) . ? C25A H25A 0.9500 . ? C26A C27A 1.395(9) . ? C26A H26A 0.9500 . ? C27A H27A 0.9500 . ? C1B C2B 1.370(7) . ? C1B C6B 1.435(7) . ? C2B C3B 1.404(8) . ? C2B H2B 0.9500 . ? C3B C4B 1.363(8) . ? C3B H3B 0.9500 . ? C4B C5B 1.450(8) . ? C4B H4B 0.9500 . ? C5B H5B 0.9500 . ? C6B H6B 0.9500 . ? C7B C8B 1.397(7) . ? C7B C12B 1.400(7) . ? C8B C9B 1.396(7) . ? C8B H8B 0.9500 . ? C9B C10B 1.430(8) . ? C9B C13B 1.494(7) . ? C10B C11B 1.383(8) . ? C10B C14B 1.509(8) . ? C11B C12B 1.390(7) . ? C11B H11B 0.9500 . ? C12B H12B 0.9500 . ? C13B O13B 1.414(6) . ? C13B C17B 1.556(7) . ? C13B H13B 1.0000 . ? C14B C15B 1.490(8) . ? C14B H14C 0.9900 . ? C14B H14D 0.9900 . ? C15B C16B 1.512(8) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C16B C21B 1.385(8) . ? C16B C17B 1.411(7) . ? C17B C18B 1.379(7) . ? C18B C19B 1.373(7) . ? C18B H18B 0.9500 . ? C19B C20B 1.363(7) . ? C20B C21B 1.383(8) . ? C20B H20B 0.9500 . ? C21B H21B 0.9500 . ? C22B C23B 1.437(7) . ? C22B H22B 0.9500 . ? C23B C24B 1.385(8) . ? C24B C25B 1.330(8) . ? C24B H24B 0.9500 . ? C25B C26B 1.428(10) . ? C25B H25B 0.9500 . ? C26B C27B 1.379(9) . ? C26B H26B 0.9500 . ? C27B H27B 0.9500 . ? C1C C2C 1.375(7) . ? C1C C6C 1.453(7) . ? C2C C3C 1.345(7) . ? C2C H2C 0.9500 . ? C3C C4C 1.377(8) . ? C3C H3C 0.9500 . ? C4C C5C 1.400(7) . ? C4C H4C 0.9500 . ? C5C H5C 0.9500 . ? C6C H6C 0.9500 . ? C7C C8C 1.382(7) . ? C7C C12C 1.388(7) . ? C8C C9C 1.425(7) . ? C8C H8C 0.9500 . ? C9C C10C 1.401(8) . ? C9C C13C 1.531(7) . ? C10C C11C 1.376(7) . ? C10C C14C 1.530(7) . ? C11C C12C 1.383(7) . ? C11C H11C 0.9500 . ? C12C H12C 0.9500 . ? C13C O13C 1.440(6) . ? C13C C17C 1.486(7) . ? C13C H13C 1.0000 . ? C14C C15C 1.508(8) . ? C14C H14E 0.9900 . ? C14C H14F 0.9900 . ? C15C C16C 1.522(8) . ? C15C H15E 0.9900 . ? C15C H15F 0.9900 . ? C16C C21C 1.374(8) . ? C16C C17C 1.417(8) . ? C17C C18C 1.379(8) . ? C18C C19C 1.391(7) . ? C18C H18C 0.9500 . ? C19C C20C 1.378(7) . ? C20C C21C 1.387(8) . ? C20C H20C 0.9500 . ? C21C H21C 0.9500 . ? C22C C23C 1.470(7) . ? C22C H22C 0.9500 . ? C23C C24C 1.369(7) . ? C24C C25C 1.384(7) . ? C24C H24C 0.9500 . ? C25C C26C 1.376(8) . ? C25C H25C 0.9500 . ? C26C C27C 1.376(8) . ? C26C H26C 0.9500 . ? C27C H27C 0.9500 . ? O13A H13D 0.8400 . ? O13B H13E 0.8400 . ? O13C H13F 0.8400 . ? Fe3 N2D 1.959(4) . ? Fe3 N1F 1.962(5) . ? Fe3 N1D 1.965(5) . ? Fe3 N1E 1.966(5) . ? Fe3 N2E 1.982(4) . ? Fe3 N2F 2.003(5) . ? N1D C5D 1.361(7) . ? N1D C1D 1.371(7) . ? N2D C6D 1.295(7) . ? N2D C7D 1.498(7) . ? N1E C1E 1.343(8) . ? N1E C5E 1.360(7) . ? N2E C6E 1.298(7) . ? N2E C7E 1.444(7) . ? N1F C5F 1.341(9) . ? N1F C1F 1.363(8) . ? N2F C6F 1.328(8) . ? N2F C7F 1.414(8) . ? C1D C2D 1.358(8) . ? C1D C6D 1.435(8) . ? C2D C3D 1.385(9) . ? C2D H2D 0.9500 . ? C3D C4D 1.359(9) . ? C3D H3D 0.9500 . ? C4D C5D 1.394(9) . ? C4D H4D 0.9500 . ? C5D H5D 0.9500 . ? C6D H6D 0.9500 . ? C7D C12D 1.344(7) . ? C7D C8D 1.370(8) . ? C8D C9D 1.399(7) . ? C8D H8D 0.9500 . ? C9D C10D 1.382(7) . ? C9D C13D 1.527(7) . ? C10D C11D 1.380(8) . ? C10D C14D 1.515(7) . ? C11D C12D 1.405(8) . ? C11D H11D 0.9500 . ? C12D H12D 0.9500 . ? C13D O13D 1.446(8) . ? C13D C9D 1.528(7) 3_565 ? C13D H13J 1.0000 . ? C14D C14D 1.456(8) 3_565 ? C14D H14G 0.9900 . ? C14D H14H 0.9900 . ? C1E C2E 1.392(9) . ? C1E C6E 1.459(9) . ? C2E C3E 1.367(9) . ? C2E H2E 0.9500 . ? C3E C4E 1.420(10) . ? C3E H3E 0.9500 . ? C4E C5E 1.380(9) . ? C4E H4E 0.9500 . ? C5E H5E 0.9500 . ? C6E H6E 0.9500 . ? C7E C12E 1.373(7) . ? C7E C8E 1.416(8) . ? C8E C9E 1.340(7) . ? C8E H8E 0.9500 . ? C9E C10E 1.391(7) . ? C9E C13E 1.531(7) . ? C10E C11E 1.380(8) . ? C10E C14E 1.533(8) . ? C11E C12E 1.361(8) . ? C11E H11E 0.9500 . ? C12E H12E 0.9500 . ? C13E O13E 1.407(9) . ? C13E C9E 1.531(7) 3_565 ? C13E H13K 1.0000 . ? C14E C14E 1.445(8) 3_565 ? C14E H14I 0.9900 . ? C14E H14J 0.9900 . ? C1F C2F 1.388(9) . ? C1F C6F 1.399(10) . ? C2F C3F 1.377(13) . ? C2F H2F 0.9500 . ? C3F C4F 1.386(13) . ? C3F H3F 0.9500 . ? C4F C5F 1.390(10) . ? C4F H4F 0.9500 . ? C5F H5F 0.9500 . ? C6F H6F 0.9500 . ? C7F C12F 1.391(8) . ? C7F C8F 1.415(9) . ? C8F C9F 1.401(9) . ? C8F H8F 0.9500 . ? C9F C10F 1.371(9) . ? C9F C13F 1.557(8) . ? C10F C11F 1.407(11) . ? C10F C14F 1.557(9) . ? C11F C12F 1.348(11) . ? C11F H11F 0.9500 . ? C12F H12F 0.9500 . ? C13F O13F 1.411(10) . ? C13F C9F 1.557(8) 3_565 ? C13F H13L 1.0000 . ? C14F C14F 1.447(9) 3_565 ? C14F H14K 0.9900 . ? C14F H14L 0.9900 . ? O13D H13G 0.8400 . ? O13E H13H 0.8400 . ? O13F H13I 0.8400 . ? Fe4 N1I 1.940(4) . ? Fe4 N1H 1.976(4) . ? Fe4 N2I 1.979(4) . ? Fe4 N2G 1.979(4) . ? Fe4 N2H 1.983(4) . ? Fe4 N1G 1.984(4) . ? N1G C1G 1.346(6) . ? N1G C5G 1.369(7) . ? N2G C6G 1.316(6) . ? N2G C7G 1.434(7) . ? N1H C5H 1.349(7) . ? N1H C1H 1.359(7) . ? N2H C6H 1.317(7) . ? N2H C7H 1.438(7) . ? N1I C5I 1.346(7) . ? N1I C1I 1.361(6) . ? N2I C6I 1.321(7) . ? N2I C7I 1.429(6) . ? C1G C2G 1.366(7) . ? C1G C6G 1.419(7) . ? C2G C3G 1.419(8) . ? C2G H2G 0.9500 . ? C3G C4G 1.396(8) . ? C3G H3G 0.9500 . ? C4G C5G 1.384(8) . ? C4G H4G 0.9500 . ? C5G H5G 0.9500 . ? C6G H6G 0.9500 . ? C7G C8G 1.392(7) . ? C7G C12G 1.409(7) . ? C8G C9G 1.366(7) . ? C8G H8G 0.9500 . ? C9G C10G 1.414(8) . ? C9G C13G 1.505(7) . ? C10G C11G 1.399(8) . ? C10G C14G 1.499(8) . ? C11G C12G 1.351(8) . ? C11G H11G 0.9500 . ? C12G H12G 0.9500 . ? C13G O13G 1.366(9) . ? C13G C9G 1.505(7) 3_565 ? C13G H13P 1.0000 . ? C14G C14G 1.442(8) 3_565 ? C14G H14M 0.9900 . ? C14G H14N 0.9900 . ? C1H C2H 1.363(7) . ? C1H C6H 1.444(8) . ? C2H C3H 1.385(8) . ? C2H H2H 0.9500 . ? C3H C4H 1.418(8) . ? C3H H3H 0.9500 . ? C4H C5H 1.350(7) . ? C4H H4H 0.9500 . ? C5H H5H 0.9500 . ? C6H H6H 0.9500 . ? C7H C12H 1.372(7) . ? C7H C8H 1.378(7) . ? C8H C9H 1.368(7) . ? C8H H8H 0.9500 . ? C9H C10H 1.424(8) . ? C9H C13H 1.504(7) . ? C10H C11H 1.381(8) . ? C10H C14H 1.488(8) . ? C11H C12H 1.412(8) . ? C11H H11H 0.9500 . ? C12H H12H 0.9500 . ? C13H O13H 1.436(9) . ? C13H C9H 1.504(7) 3_565 ? C13H H13Q 1.0000 . ? C14H C14H 1.437(8) 3_565 ? C14H H14O 0.9900 . ? C14H H14P 0.9900 . ? C1I C2I 1.390(7) . ? C1I C6I 1.426(7) . ? C2I C3I 1.354(8) . ? C2I H2I 0.9500 . ? C3I C4I 1.390(8) . ? C3I H3I 0.9500 . ? C4I C5I 1.387(8) . ? C4I H4I 0.9500 . ? C5I H5I 0.9500 . ? C6I H6I 0.9500 . ? C7I C12I 1.390(7) . ? C7I C8I 1.392(7) . ? C8I C9I 1.365(7) . ? C8I H8I 0.9500 . ? C9I C10I 1.410(7) . ? C9I C13I 1.515(6) . ? C10I C11I 1.382(7) . ? C10I C14I 1.525(7) . ? C11I C12I 1.379(7) . ? C11I H11I 0.9500 . ? C12I H12I 0.9500 . ? C13I O13I 1.397(8) . ? C13I C9I 1.515(6) 3_565 ? C13I H13R 1.0000 . ? C14I C14I 1.433(8) 3_565 ? C14I H14Q 0.9900 . ? C14I H14R 0.9900 . ? O13G H13M 0.8400 . ? O13H H13N 0.8400 . ? O13I H13O 0.8400 . ? 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 O2 Cl1 O3 110.7(3) . . ? O2 Cl1 O1 112.1(3) . . ? O3 Cl1 O1 107.0(3) . . ? O2 Cl1 O4 108.9(3) . . ? O3 Cl1 O4 109.2(3) . . ? O1 Cl1 O4 108.9(3) . . ? O6 Cl2 O8 113.7(4) . . ? O6 Cl2 O5 112.9(3) . . ? O8 Cl2 O5 110.9(3) . . ? O6 Cl2 O7 105.8(5) . . ? O8 Cl2 O7 108.6(4) . . ? O5 Cl2 O7 104.3(4) . . ? O9 Cl3 O10 111.4(3) . . ? O9 Cl3 O12 113.3(3) . . ? O10 Cl3 O12 113.5(3) . . ? O9 Cl3 O11 105.3(3) . . ? O10 Cl3 O11 107.4(3) . . ? O12 Cl3 O11 105.0(3) . . ? O13 Cl4 O15 111.1(4) . . ? O13 Cl4 O14 108.5(2) . . ? O15 Cl4 O14 108.8(2) . . ? O13 Cl4 O14 108.5(2) . 3 ? O15 Cl4 O14 108.8(2) . 3 ? O14 Cl4 O14 111.2(4) . 3 ? O19 Cl5 O19 110.5(4) 3 . ? O19 Cl5 O18 108.1(3) 3 . ? O19 Cl5 O18 108.1(3) . . ? O19 Cl5 O17 109.7(3) 3 . ? O19 Cl5 O17 109.7(3) . . ? O18 Cl5 O17 110.7(5) . . ? O22 Cl6 O22 109.8(4) 2_665 . ? O22 Cl6 O21 109.4(2) 2_665 . ? O22 Cl6 O21 109.8(2) . . ? O22 Cl6 O21 109.8(2) 2_665 2_665 ? O22 Cl6 O21 109.4(2) . 2_665 ? O21 Cl6 O21 108.5(3) . 2_665 ? O25 Cl7 O28 109.9(5) . . ? O25 Cl7 O26 111.1(5) . . ? O28 Cl7 O26 110.1(5) . . ? O25 Cl7 O27 108.6(5) . . ? O28 Cl7 O27 109.4(5) . . ? O26 Cl7 O27 107.6(5) . . ? O28D Cl7D O26D 111.6(6) . . ? O28D Cl7D O25D 110.4(6) . . ? O26D Cl7D O25D 107.9(6) . . ? O28D Cl7D O27D 108.9(6) . . ? O26D Cl7D O27D 110.2(5) . . ? O25D Cl7D O27D 107.7(6) . . ? O31 Cl8 O32 110.4(4) . . ? O31 Cl8 O30 108.3(3) . . ? O32 Cl8 O30 108.9(4) . . ? O31 Cl8 O29 109.0(3) . . ? O32 Cl8 O29 109.0(3) . . ? O30 Cl8 O29 111.2(3) . . ? O33 Cl9 O35 113.9(4) . . ? O33 Cl9 O34 114.1(4) . . ? O35 Cl9 O34 109.8(4) . . ? O33 Cl9 O36 107.8(4) . . ? O35 Cl9 O36 104.3(5) . . ? O34 Cl9 O36 106.2(5) . . ? N1B Fe1 N1A 96.52(18) . . ? N1B Fe1 N2A 84.12(17) . . ? N1A Fe1 N2A 80.85(18) . . ? N1B Fe1 N2C 175.72(18) . . ? N1A Fe1 N2C 84.31(17) . . ? N2A Fe1 N2C 100.16(17) . . ? N1B Fe1 N1C 95.38(17) . . ? N1A Fe1 N1C 96.09(17) . . ? N2A Fe1 N1C 176.81(18) . . ? N2C Fe1 N1C 80.36(17) . . ? N1B Fe1 N2B 80.80(18) . . ? N1A Fe1 N2B 176.62(18) . . ? N2A Fe1 N2B 100.85(17) . . ? N2C Fe1 N2B 98.21(17) . . ? N1C Fe1 N2B 82.16(16) . . ? C1A N1A C5A 118.2(5) . . ? C1A N1A Fe1 113.8(4) . . ? C5A N1A Fe1 127.3(4) . . ? C6A N2A C7A 117.6(4) . . ? C6A N2A Fe1 114.0(3) . . ? C7A N2A Fe1 127.8(4) . . ? C22A N3A C19A 118.0(5) . . ? C22A N3A Fe2 114.7(4) . . ? C19A N3A Fe2 125.9(4) . . ? C27A N4A C23A 118.8(5) . . ? C27A N4A Fe2 126.7(4) . . ? C23A N4A Fe2 114.0(4) . . ? C5B N1B C1B 119.9(5) . . ? C5B N1B Fe1 124.4(4) . . ? C1B N1B Fe1 115.6(3) . . ? C6B N2B C7B 118.7(4) . . ? C6B N2B Fe1 113.4(3) . . ? C7B N2B Fe1 126.0(3) . . ? C22B N3B C19B 116.1(4) . . ? C22B N3B Fe2 113.4(4) . . ? C19B N3B Fe2 127.5(3) . . ? C27B N4B C23B 117.2(5) . . ? C27B N4B Fe2 128.4(4) . . ? C23B N4B Fe2 114.3(3) . . ? C5C N1C C1C 118.2(5) . . ? C5C N1C Fe1 127.1(4) . . ? C1C N1C Fe1 114.1(3) . . ? C6C N2C C7C 115.7(4) . . ? C6C N2C Fe1 115.0(4) . . ? C7C N2C Fe1 127.2(3) . . ? C22C N3C C19C 118.4(4) . . ? C22C N3C Fe2 114.3(4) . . ? C19C N3C Fe2 125.2(3) . . ? C27C N4C C23C 115.9(5) . . ? C27C N4C Fe2 129.2(4) . . ? C23C N4C Fe2 113.7(3) . . ? N1A C1A C2A 120.4(5) . . ? N1A C1A C6A 112.8(5) . . ? C2A C1A C6A 126.8(5) . . ? C3A C2A C1A 121.5(6) . . ? C3A C2A H2A 119.2 . . ? C1A C2A H2A 119.2 . . ? C2A C3A C4A 117.6(6) . . ? C2A C3A H3A 121.2 . . ? C4A C3A H3A 121.2 . . ? C3A C4A C5A 121.2(6) . . ? C3A C4A H4A 119.4 . . ? C5A C4A H4A 119.4 . . ? N1A C5A C4A 121.1(5) . . ? N1A C5A H5A 119.4 . . ? C4A C5A H5A 119.4 . . ? N2A C6A C1A 117.4(5) . . ? N2A C6A H6A 121.3 . . ? C1A C6A H6A 121.3 . . ? C12A C7A C8A 120.0(5) . . ? C12A C7A N2A 119.2(5) . . ? C8A C7A N2A 120.7(5) . . ? C7A C8A C9A 120.5(5) . . ? C7A C8A H8A 119.8 . . ? C9A C8A H8A 119.8 . . ? C8A C9A C10A 120.1(5) . . ? C8A C9A C13A 119.8(5) . . ? C10A C9A C13A 120.0(5) . . ? C9A C10A C11A 116.9(5) . . ? C9A C10A C14A 127.6(5) . . ? C11A C10A C14A 115.5(5) . . ? C12A C11A C10A 121.6(5) . . ? C12A C11A H11A 119.2 . . ? C10A C11A H11A 119.2 . . ? C11A C12A C7A 120.9(5) . . ? C11A C12A H12A 119.6 . . ? C7A C12A H12A 119.6 . . ? O13A C13A C9A 108.4(4) . . ? O13A C13A C17A 112.0(4) . . ? C9A C13A C17A 110.9(4) . . ? O13A C13A H13A 108.5 . . ? C9A C13A H13A 108.5 . . ? C17A C13A H13A 108.5 . . ? C15A C14A C10A 121.0(6) . . ? C15A C14A H14A 107.1 . . ? C10A C14A H14A 107.1 . . ? C15A C14A H14B 107.1 . . ? C10A C14A H14B 107.1 . . ? H14A C14A H14B 106.8 . . ? C14A C15A C16A 114.9(6) . . ? C14A C15A H15A 108.6 . . ? C16A C15A H15A 108.6 . . ? C14A C15A H15B 108.6 . . ? C16A C15A H15B 108.6 . . ? H15A C15A H15B 107.5 . . ? C21A C16A C17A 118.1(5) . . ? C21A C16A C15A 122.3(5) . . ? C17A C16A C15A 119.5(5) . . ? C18A C17A C16A 121.8(5) . . ? C18A C17A C13A 120.9(5) . . ? C16A C17A C13A 117.3(5) . . ? C17A C18A C19A 121.1(5) . . ? C17A C18A H18A 119.5 . . ? C19A C18A H18A 119.5 . . ? C18A C19A C20A 118.6(5) . . ? C18A C19A N3A 122.1(5) . . ? C20A C19A N3A 119.3(5) . . ? C21A C20A C19A 118.9(5) . . ? C21A C20A H20A 120.5 . . ? C19A C20A H20A 120.5 . . ? C16A C21A C20A 121.4(5) . . ? C16A C21A H21A 119.3 . . ? C20A C21A H21A 119.3 . . ? N3A C22A C23A 116.4(5) . . ? N3A C22A H22A 121.8 . . ? C23A C22A H22A 121.8 . . ? N4A C23A C24A 121.3(6) . . ? N4A C23A C22A 113.5(5) . . ? C24A C23A C22A 125.1(6) . . ? C25A C24A C23A 117.9(7) . . ? C25A C24A H24A 121.0 . . ? C23A C24A H24A 121.0 . . ? C26A C25A C24A 121.0(7) . . ? C26A C25A H25A 119.5 . . ? C24A C25A H25A 119.5 . . ? C25A C26A C27A 118.7(6) . . ? C25A C26A H26A 120.7 . . ? C27A C26A H26A 120.7 . . ? N4A C27A C26A 122.1(7) . . ? N4A C27A H27A 118.9 . . ? C26A C27A H27A 118.9 . . ? N1B C1B C2B 123.7(5) . . ? N1B C1B C6B 112.0(5) . . ? C2B C1B C6B 124.2(5) . . ? C1B C2B C3B 117.7(5) . . ? C1B C2B H2B 121.2 . . ? C3B C2B H2B 121.2 . . ? C4B C3B C2B 120.1(5) . . ? C4B C3B H3B 120.0 . . ? C2B C3B H3B 120.0 . . ? C3B C4B C5B 119.3(5) . . ? C3B C4B H4B 120.4 . . ? C5B C4B H4B 120.4 . . ? N1B C5B C4B 119.3(5) . . ? N1B C5B H5B 120.3 . . ? C4B C5B H5B 120.3 . . ? N2B C6B C1B 118.0(5) . . ? N2B C6B H6B 121.0 . . ? C1B C6B H6B 121.0 . . ? C8B C7B C12B 120.4(5) . . ? C8B C7B N2B 119.7(5) . . ? C12B C7B N2B 119.8(4) . . ? C9B C8B C7B 120.2(5) . . ? C9B C8B H8B 119.9 . . ? C7B C8B H8B 119.9 . . ? C8B C9B C10B 119.7(5) . . ? C8B C9B C13B 121.1(5) . . ? C10B C9B C13B 119.2(5) . . ? C11B C10B C9B 118.4(5) . . ? C11B C10B C14B 122.5(5) . . ? C9B C10B C14B 119.1(5) . . ? C10B C11B C12B 122.5(5) . . ? C10B C11B H11B 118.8 . . ? C12B C11B H11B 118.8 . . ? C11B C12B C7B 118.8(5) . . ? C11B C12B H12B 120.6 . . ? C7B C12B H12B 120.6 . . ? O13B C13B C9B 110.7(4) . . ? O13B C13B C17B 109.6(4) . . ? C9B C13B C17B 108.8(4) . . ? O13B C13B H13B 109.3 . . ? C9B C13B H13B 109.3 . . ? C17B C13B H13B 109.3 . . ? C15B C14B C10B 115.8(5) . . ? C15B C14B H14C 108.3 . . ? C10B C14B H14C 108.3 . . ? C15B C14B H14D 108.3 . . ? C10B C14B H14D 108.3 . . ? H14C C14B H14D 107.4 . . ? C14B C15B C16B 121.9(5) . . ? C14B C15B H15C 106.8 . . ? C16B C15B H15C 106.8 . . ? C14B C15B H15D 106.8 . . ? C16B C15B H15D 106.8 . . ? H15C C15B H15D 106.7 . . ? C21B C16B C17B 116.8(5) . . ? C21B C16B C15B 115.7(5) . . ? C17B C16B C15B 127.4(5) . . ? C18B C17B C16B 119.8(5) . . ? C18B C17B C13B 120.0(5) . . ? C16B C17B C13B 120.2(4) . . ? C19B C18B C17B 121.3(5) . . ? C19B C18B H18B 119.4 . . ? C17B C18B H18B 119.4 . . ? C20B C19B C18B 120.1(5) . . ? C20B C19B N3B 120.6(4) . . ? C18B C19B N3B 119.3(5) . . ? C19B C20B C21B 119.1(5) . . ? C19B C20B H20B 120.5 . . ? C21B C20B H20B 120.5 . . ? C20B C21B C16B 122.6(5) . . ? C20B C21B H21B 118.7 . . ? C16B C21B H21B 118.7 . . ? N3B C22B C23B 118.2(5) . . ? N3B C22B H22B 120.9 . . ? C23B C22B H22B 120.9 . . ? N4B C23B C24B 122.6(5) . . ? N4B C23B C22B 112.6(5) . . ? C24B C23B C22B 124.5(6) . . ? C25B C24B C23B 120.0(6) . . ? C25B C24B H24B 120.0 . . ? C23B C24B H24B 120.0 . . ? C24B C25B C26B 118.1(6) . . ? C24B C25B H25B 120.9 . . ? C26B C25B H25B 120.9 . . ? C27B C26B C25B 118.9(6) . . ? C27B C26B H26B 120.6 . . ? C25B C26B H26B 120.6 . . ? N4B C27B C26B 122.9(6) . . ? N4B C27B H27B 118.5 . . ? C26B C27B H27B 118.5 . . ? N1C C1C C2C 121.8(5) . . ? N1C C1C C6C 112.1(4) . . ? C2C C1C C6C 126.1(5) . . ? C3C C2C C1C 119.2(5) . . ? C3C C2C H2C 120.4 . . ? C1C C2C H2C 120.4 . . ? C2C C3C C4C 121.1(5) . . ? C2C C3C H3C 119.5 . . ? C4C C3C H3C 119.5 . . ? C3C C4C C5C 117.2(5) . . ? C3C C4C H4C 121.4 . . ? C5C C4C H4C 121.4 . . ? N1C C5C C4C 122.4(5) . . ? N1C C5C H5C 118.8 . . ? C4C C5C H5C 118.8 . . ? N2C C6C C1C 117.3(4) . . ? N2C C6C H6C 121.4 . . ? C1C C6C H6C 121.4 . . ? C8C C7C C12C 121.5(5) . . ? C8C C7C N2C 119.1(4) . . ? C12C C7C N2C 119.4(4) . . ? C7C C8C C9C 118.8(5) . . ? C7C C8C H8C 120.6 . . ? C9C C8C H8C 120.6 . . ? C10C C9C C8C 120.5(5) . . ? C10C C9C C13C 122.1(5) . . ? C8C C9C C13C 117.4(5) . . ? C11C C10C C9C 117.5(5) . . ? C11C C10C C14C 117.1(5) . . ? C9C C10C C14C 125.4(5) . . ? C10C C11C C12C 123.9(5) . . ? C10C C11C H11C 118.1 . . ? C12C C11C H11C 118.1 . . ? C11C C12C C7C 117.9(5) . . ? C11C C12C H12C 121.1 . . ? C7C C12C H12C 121.1 . . ? O13C C13C C17C 111.1(4) . . ? O13C C13C C9C 110.1(4) . . ? C17C C13C C9C 107.6(4) . . ? O13C C13C H13C 109.3 . . ? C17C C13C H13C 109.3 . . ? C9C C13C H13C 109.3 . . ? C15C C14C C10C 120.2(5) . . ? C15C C14C H14E 107.3 . . ? C10C C14C H14E 107.3 . . ? C15C C14C H14F 107.3 . . ? C10C C14C H14F 107.3 . . ? H14E C14C H14F 106.9 . . ? C14C C15C C16C 112.3(4) . . ? C14C C15C H15E 109.2 . . ? C16C C15C H15E 109.2 . . ? C14C C15C H15F 109.2 . . ? C16C C15C H15F 109.2 . . ? H15E C15C H15F 107.9 . . ? C21C C16C C17C 117.6(5) . . ? C21C C16C C15C 124.9(5) . . ? C17C C16C C15C 117.5(5) . . ? C18C C17C C16C 120.0(5) . . ? C18C C17C C13C 120.8(5) . . ? C16C C17C C13C 118.8(5) . . ? C17C C18C C19C 120.4(5) . . ? C17C C18C H18C 119.8 . . ? C19C C18C H18C 119.8 . . ? C20C C19C C18C 120.5(5) . . ? C20C C19C N3C 118.3(5) . . ? C18C C19C N3C 121.2(5) . . ? C19C C20C C21C 118.4(5) . . ? C19C C20C H20C 120.8 . . ? C21C C20C H20C 120.8 . . ? C16C C21C C20C 123.1(5) . . ? C16C C21C H21C 118.5 . . ? C20C C21C H21C 118.5 . . ? N3C C22C C23C 117.1(5) . . ? N3C C22C H22C 121.4 . . ? C23C C22C H22C 121.4 . . ? N4C C23C C24C 124.7(5) . . ? N4C C23C C22C 112.4(4) . . ? C24C C23C C22C 122.9(5) . . ? C23C C24C C25C 117.5(5) . . ? C23C C24C H24C 121.3 . . ? C25C C24C H24C 121.3 . . ? C26C C25C C24C 118.7(6) . . ? C26C C25C H25C 120.6 . . ? C24C C25C H25C 120.6 . . ? C27C C26C C25C 119.6(5) . . ? C27C C26C H26C 120.2 . . ? C25C C26C H26C 120.2 . . ? N4C C27C C26C 123.5(5) . . ? N4C C27C H27C 118.3 . . ? C26C C27C H27C 118.3 . . ? C13A O13A H13D 109.5 . . ? C13B O13B H13E 109.5 . . ? C13C O13C H13F 109.5 . . ? N4B Fe2 N4A 97.63(19) . . ? N4B Fe2 N3A 85.06(18) . . ? N4A Fe2 N3A 80.94(19) . . ? N4B Fe2 N4C 95.07(17) . . ? N4A Fe2 N4C 96.87(19) . . ? N3A Fe2 N4C 177.81(19) . . ? N4B Fe2 N3B 81.32(18) . . ? N4A Fe2 N3B 178.66(19) . . ? N3A Fe2 N3B 98.12(18) . . ? N4C Fe2 N3B 84.06(18) . . ? N4B Fe2 N3C 176.17(17) . . ? N4A Fe2 N3C 81.60(18) . . ? N3A Fe2 N3C 98.49(18) . . ? N4C Fe2 N3C 81.32(17) . . ? N3B Fe2 N3C 99.50(18) . . ? N2D Fe3 N1F 84.36(19) . . ? N2D Fe3 N1D 80.5(2) . . ? N1F Fe3 N1D 93.1(2) . . ? N2D Fe3 N1E 178.2(2) . . ? N1F Fe3 N1E 96.1(2) . . ? N1D Fe3 N1E 97.74(19) . . ? N2D Fe3 N2E 97.92(18) . . ? N1F Fe3 N2E 177.5(2) . . ? N1D Fe3 N2E 86.29(18) . . ? N1E Fe3 N2E 81.64(19) . . ? N2D Fe3 N2F 98.75(19) . . ? N1F Fe3 N2F 81.3(2) . . ? N1D Fe3 N2F 174.4(2) . . ? N1E Fe3 N2F 83.07(18) . . ? N2E Fe3 N2F 99.4(2) . . ? C5D N1D C1D 118.4(5) . . ? C5D N1D Fe3 127.2(4) . . ? C1D N1D Fe3 114.5(4) . . ? C6D N2D C7D 114.8(4) . . ? C6D N2D Fe3 116.3(4) . . ? C7D N2D Fe3 127.4(3) . . ? C1E N1E C5E 116.9(5) . . ? C1E N1E Fe3 114.1(4) . . ? C5E N1E Fe3 127.8(4) . . ? C6E N2E C7E 116.3(5) . . ? C6E N2E Fe3 113.1(4) . . ? C7E N2E Fe3 129.1(3) . . ? C5F N1F C1F 115.8(6) . . ? C5F N1F Fe3 128.2(5) . . ? C1F N1F Fe3 115.3(5) . . ? C6F N2F C7F 119.6(5) . . ? C6F N2F Fe3 110.4(5) . . ? C7F N2F Fe3 126.9(4) . . ? C2D C1D N1D 122.2(6) . . ? C2D C1D C6D 124.4(5) . . ? N1D C1D C6D 113.0(5) . . ? C1D C2D C3D 119.4(6) . . ? C1D C2D H2D 120.3 . . ? C3D C2D H2D 120.3 . . ? C4D C3D C2D 119.2(6) . . ? C4D C3D H3D 120.4 . . ? C2D C3D H3D 120.4 . . ? C3D C4D C5D 120.5(6) . . ? C3D C4D H4D 119.8 . . ? C5D C4D H4D 119.8 . . ? N1D C5D C4D 120.3(6) . . ? N1D C5D H5D 119.9 . . ? C4D C5D H5D 119.9 . . ? N2D C6D C1D 115.7(5) . . ? N2D C6D H6D 122.2 . . ? C1D C6D H6D 122.2 . . ? C12D C7D C8D 121.6(5) . . ? C12D C7D N2D 119.5(5) . . ? C8D C7D N2D 118.7(5) . . ? C7D C8D C9D 120.5(5) . . ? C7D C8D H8D 119.8 . . ? C9D C8D H8D 119.8 . . ? C10D C9D C8D 118.9(5) . . ? C10D C9D C13D 120.0(5) . . ? C8D C9D C13D 121.0(5) . . ? C11D C10D C9D 119.1(5) . . ? C11D C10D C14D 117.7(5) . . ? C9D C10D C14D 123.2(5) . . ? C10D C11D C12D 121.5(5) . . ? C10D C11D H11D 119.3 . . ? C12D C11D H11D 119.3 . . ? C7D C12D C11D 118.3(5) . . ? C7D C12D H12D 120.8 . . ? C11D C12D H12D 120.8 . . ? O13D C13D C9D 111.1(4) . . ? O13D C13D C9D 111.1(4) . 3_565 ? C9D C13D C9D 107.1(6) . 3_565 ? O13D C13D H13J 109.2 . . ? C9D C13D H13J 109.2 . . ? C9D C13D H13J 109.2 3_565 . ? C14D C14D C10D 122.5(3) 3_565 . ? C14D C14D H14G 106.7 3_565 . ? C10D C14D H14G 106.7 . . ? C14D C14D H14H 106.7 3_565 . ? C10D C14D H14H 106.7 . . ? H14G C14D H14H 106.6 . . ? N1E C1E C2E 123.9(6) . . ? N1E C1E C6E 112.7(5) . . ? C2E C1E C6E 123.5(6) . . ? C3E C2E C1E 118.8(6) . . ? C3E C2E H2E 120.6 . . ? C1E C2E H2E 120.6 . . ? C2E C3E C4E 118.8(6) . . ? C2E C3E H3E 120.6 . . ? C4E C3E H3E 120.6 . . ? C5E C4E C3E 118.2(6) . . ? C5E C4E H4E 120.9 . . ? C3E C4E H4E 120.9 . . ? N1E C5E C4E 123.2(6) . . ? N1E C5E H5E 118.4 . . ? C4E C5E H5E 118.4 . . ? N2E C6E C1E 117.4(5) . . ? N2E C6E H6E 121.3 . . ? C1E C6E H6E 121.3 . . ? C12E C7E C8E 119.2(5) . . ? C12E C7E N2E 119.6(5) . . ? C8E C7E N2E 121.2(5) . . ? C9E C8E C7E 120.2(5) . . ? C9E C8E H8E 119.9 . . ? C7E C8E H8E 119.9 . . ? C8E C9E C10E 120.6(5) . . ? C8E C9E C13E 119.8(5) . . ? C10E C9E C13E 119.6(5) . . ? C11E C10E C9E 118.9(5) . . ? C11E C10E C14E 119.2(5) . . ? C9E C10E C14E 121.9(6) . . ? C12E C11E C10E 121.3(5) . . ? C12E C11E H11E 119.3 . . ? C10E C11E H11E 119.3 . . ? C11E C12E C7E 119.8(5) . . ? C11E C12E H12E 120.1 . . ? C7E C12E H12E 120.1 . . ? O13E C13E C9E 111.1(4) . . ? O13E C13E C9E 111.1(4) . 3_565 ? C9E C13E C9E 107.0(6) . 3_565 ? O13E C13E H13K 109.2 . . ? C9E C13E H13K 109.2 . . ? C9E C13E H13K 109.2 3_565 . ? C14E C14E C10E 122.1(3) 3_565 . ? C14E C14E H14I 106.8 3_565 . ? C10E C14E H14I 106.8 . . ? C14E C14E H14J 106.8 3_565 . ? C10E C14E H14J 106.8 . . ? H14I C14E H14J 106.6 . . ? N1F C1F C2F 122.6(8) . . ? N1F C1F C6F 111.2(6) . . ? C2F C1F C6F 125.9(7) . . ? C3F C2F C1F 119.2(8) . . ? C3F C2F H2F 120.4 . . ? C1F C2F H2F 120.4 . . ? C2F C3F C4F 120.2(7) . . ? C2F C3F H3F 119.9 . . ? C4F C3F H3F 119.9 . . ? C3F C4F C5F 116.3(9) . . ? C3F C4F H4F 121.8 . . ? C5F C4F H4F 121.8 . . ? N1F C5F C4F 125.8(8) . . ? N1F C5F H5F 117.1 . . ? C4F C5F H5F 117.1 . . ? N2F C6F C1F 120.8(6) . . ? N2F C6F H6F 119.6 . . ? C1F C6F H6F 119.6 . . ? C12F C7F N2F 119.9(6) . . ? C12F C7F C8F 120.3(6) . . ? N2F C7F C8F 119.8(5) . . ? C9F C8F C7F 118.3(6) . . ? C9F C8F H8F 120.8 . . ? C7F C8F H8F 120.8 . . ? C10F C9F C8F 121.4(7) . . ? C10F C9F C13F 119.9(7) . . ? C8F C9F C13F 118.5(6) . . ? C9F C10F C11F 118.0(7) . . ? C9F C10F C14F 121.5(7) . . ? C11F C10F C14F 120.4(6) . . ? C12F C11F C10F 122.7(6) . . ? C12F C11F H11F 118.6 . . ? C10F C11F H11F 118.6 . . ? C11F C12F C7F 119.2(7) . . ? C11F C12F H12F 120.4 . . ? C7F C12F H12F 120.4 . . ? O13F C13F C9F 109.6(5) . 3_565 ? O13F C13F C9F 109.6(5) . . ? C9F C13F C9F 106.1(6) 3_565 . ? O13F C13F H13L 110.5 . . ? C9F C13F H13L 110.5 3_565 . ? C9F C13F H13L 110.5 . . ? C14F C14F C10F 121.0(3) 3_565 . ? C14F C14F H14K 107.1 3_565 . ? C10F C14F H14K 107.1 . . ? C14F C14F H14L 107.1 3_565 . ? C10F C14F H14L 107.1 . . ? H14K C14F H14L 106.8 . . ? C13D O13D H13G 109.5 . . ? C13E O13E H13H 109.5 . . ? C13F O13F H13I 109.5 . . ? N1I Fe4 N1H 95.02(18) . . ? N1I Fe4 N2I 81.71(18) . . ? N1H Fe4 N2I 176.69(18) . . ? N1I Fe4 N2G 174.82(18) . . ? N1H Fe4 N2G 83.32(16) . . ? N2I Fe4 N2G 99.98(17) . . ? N1I Fe4 N2H 84.89(17) . . ? N1H Fe4 N2H 81.54(18) . . ? N2I Fe4 N2H 97.63(17) . . ? N2G Fe4 N2H 99.68(18) . . ? N1I Fe4 N1G 94.90(18) . . ? N1H Fe4 N1G 97.52(17) . . ? N2I Fe4 N1G 83.29(16) . . ? N2G Fe4 N1G 80.49(18) . . ? N2H Fe4 N1G 179.01(18) . . ? C1G N1G C5G 119.5(4) . . ? C1G N1G Fe4 114.2(3) . . ? C5G N1G Fe4 125.6(4) . . ? C6G N2G C7G 118.2(4) . . ? C6G N2G Fe4 113.6(4) . . ? C7G N2G Fe4 127.1(3) . . ? C5H N1H C1H 117.4(5) . . ? C5H N1H Fe4 127.9(4) . . ? C1H N1H Fe4 114.4(4) . . ? C6H N2H C7H 116.5(4) . . ? C6H N2H Fe4 113.1(4) . . ? C7H N2H Fe4 128.9(3) . . ? C5I N1I C1I 117.7(4) . . ? C5I N1I Fe4 127.4(4) . . ? C1I N1I Fe4 114.8(3) . . ? C6I N2I C7I 118.8(4) . . ? C6I N2I Fe4 113.1(4) . . ? C7I N2I Fe4 126.2(3) . . ? N1G C1G C2G 123.6(5) . . ? N1G C1G C6G 113.3(4) . . ? C2G C1G C6G 122.8(5) . . ? C1G C2G C3G 117.4(5) . . ? C1G C2G H2G 121.3 . . ? C3G C2G H2G 121.3 . . ? C4G C3G C2G 119.3(5) . . ? C4G C3G H3G 120.4 . . ? C2G C3G H3G 120.4 . . ? C5G C4G C3G 119.7(6) . . ? C5G C4G H4G 120.1 . . ? C3G C4G H4G 120.1 . . ? N1G C5G C4G 120.3(5) . . ? N1G C5G H5G 119.9 . . ? C4G C5G H5G 119.9 . . ? N2G C6G C1G 117.4(5) . . ? N2G C6G H6G 121.3 . . ? C1G C6G H6G 121.3 . . ? C8G C7G C12G 118.3(5) . . ? C8G C7G N2G 122.2(4) . . ? C12G C7G N2G 119.4(5) . . ? C9G C8G C7G 121.4(5) . . ? C9G C8G H8G 119.3 . . ? C7G C8G H8G 119.3 . . ? C8G C9G C10G 120.5(5) . . ? C8G C9G C13G 118.8(6) . . ? C10G C9G C13G 120.6(5) . . ? C11G C10G C9G 117.1(5) . . ? C11G C10G C14G 120.8(5) . . ? C9G C10G C14G 122.1(5) . . ? C12G C11G C10G 122.5(6) . . ? C12G C11G H11G 118.7 . . ? C10G C11G H11G 118.7 . . ? C11G C12G C7G 120.0(5) . . ? C11G C12G H12G 120.0 . . ? C7G C12G H12G 120.0 . . ? O13G C13G C9G 113.4(4) . . ? O13G C13G C9G 113.4(4) . 3_565 ? C9G C13G C9G 108.0(6) . 3_565 ? O13G C13G H13P 107.3 . . ? C9G C13G H13P 107.3 . . ? C9G C13G H13P 107.3 3_565 . ? C14G C14G C10G 122.1(3) 3_565 . ? C14G C14G H14M 106.8 3_565 . ? C10G C14G H14M 106.8 . . ? C14G C14G H14N 106.8 3_565 . ? C10G C14G H14N 106.8 . . ? H14M C14G H14N 106.6 . . ? N1H C1H C2H 122.9(5) . . ? N1H C1H C6H 112.7(5) . . ? C2H C1H C6H 124.3(5) . . ? C1H C2H C3H 119.4(5) . . ? C1H C2H H2H 120.3 . . ? C3H C2H H2H 120.3 . . ? C2H C3H C4H 117.9(5) . . ? C2H C3H H3H 121.1 . . ? C4H C3H H3H 121.1 . . ? C5H C4H C3H 118.9(6) . . ? C5H C4H H4H 120.5 . . ? C3H C4H H4H 120.5 . . ? N1H C5H C4H 123.4(5) . . ? N1H C5H H5H 118.3 . . ? C4H C5H H5H 118.3 . . ? N2H C6H C1H 117.8(5) . . ? N2H C6H H6H 121.1 . . ? C1H C6H H6H 121.1 . . ? C12H C7H C8H 122.1(5) . . ? C12H C7H N2H 117.9(5) . . ? C8H C7H N2H 120.0(4) . . ? C9H C8H C7H 120.0(5) . . ? C9H C8H H8H 120.0 . . ? C7H C8H H8H 120.0 . . ? C8H C9H C10H 121.1(5) . . ? C8H C9H C13H 122.3(5) . . ? C10H C9H C13H 116.5(5) . . ? C11H C10H C9H 116.6(5) . . ? C11H C10H C14H 118.7(5) . . ? C9H C10H C14H 124.7(6) . . ? C10H C11H C12H 123.1(5) . . ? C10H C11H H11H 118.5 . . ? C12H C11H H11H 118.5 . . ? C7H C12H C11H 117.1(5) . . ? C7H C12H H12H 121.5 . . ? C11H C12H H12H 121.5 . . ? O13H C13H C9H 109.0(4) . . ? O13H C13H C9H 109.0(4) . 3_565 ? C9H C13H C9H 109.8(6) . 3_565 ? O13H C13H H13Q 109.7 . . ? C9H C13H H13Q 109.7 . . ? C9H C13H H13Q 109.7 3_565 . ? C14H C14H C10H 123.1(3) 3_565 . ? C14H C14H H14O 106.6 3_565 . ? C10H C14H H14O 106.6 . . ? C14H C14H H14P 106.6 3_565 . ? C10H C14H H14P 106.6 . . ? H14O C14H H14P 106.5 . . ? N1I C1I C2I 122.3(5) . . ? N1I C1I C6I 113.3(4) . . ? C2I C1I C6I 124.3(5) . . ? C3I C2I C1I 118.6(5) . . ? C3I C2I H2I 120.7 . . ? C1I C2I H2I 120.7 . . ? C2I C3I C4I 120.7(5) . . ? C2I C3I H3I 119.6 . . ? C4I C3I H3I 119.6 . . ? C5I C4I C3I 117.8(5) . . ? C5I C4I H4I 121.1 . . ? C3I C4I H4I 121.1 . . ? N1I C5I C4I 122.7(5) . . ? N1I C5I H5I 118.7 . . ? C4I C5I H5I 118.7 . . ? N2I C6I C1I 116.9(5) . . ? N2I C6I H6I 121.6 . . ? C1I C6I H6I 121.6 . . ? C12I C7I C8I 120.4(5) . . ? C12I C7I N2I 119.8(4) . . ? C8I C7I N2I 119.7(4) . . ? C9I C8I C7I 120.4(5) . . ? C9I C8I H8I 119.8 . . ? C7I C8I H8I 119.8 . . ? C8I C9I C10I 120.4(5) . . ? C8I C9I C13I 120.2(5) . . ? C10I C9I C13I 119.3(5) . . ? C11I C10I C9I 117.8(5) . . ? C11I C10I C14I 120.6(4) . . ? C9I C10I C14I 121.4(5) . . ? C12I C11I C10I 122.7(5) . . ? C12I C11I H11I 118.6 . . ? C10I C11I H11I 118.6 . . ? C11I C12I C7I 118.2(5) . . ? C11I C12I H12I 120.9 . . ? C7I C12I H12I 120.9 . . ? O13I C13I C9I 110.7(4) . . ? O13I C13I C9I 110.7(4) . 3_565 ? C9I C13I C9I 108.3(6) . 3_565 ? O13I C13I H13R 109.0 . . ? C9I C13I H13R 109.0 . . ? C9I C13I H13R 109.0 3_565 . ? C14I C14I C10I 122.0(2) 3_565 . ? C14I C14I H14Q 106.8 3_565 . ? C10I C14I H14Q 106.8 . . ? C14I C14I H14R 106.8 3_565 . ? C10I C14I H14R 106.8 . . ? H14Q C14I H14R 106.7 . . ? C13G O13G H13M 109.5 . . ? C13H O13H H13N 109.5 . . ? C13I O13I H13O 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1B Fe1 N1A C1A -92.8(4) . . . . ? N2A Fe1 N1A C1A -9.9(3) . . . . ? N2C Fe1 N1A C1A 91.4(4) . . . . ? N1C Fe1 N1A C1A 171.0(3) . . . . ? N2B Fe1 N1A C1A -130(3) . . . . ? N1B Fe1 N1A C5A 96.9(4) . . . . ? N2A Fe1 N1A C5A 179.8(4) . . . . ? N2C Fe1 N1A C5A -78.9(4) . . . . ? N1C Fe1 N1A C5A 0.7(4) . . . . ? N2B Fe1 N1A C5A 59(3) . . . . ? N1B Fe1 N2A C6A 104.3(4) . . . . ? N1A Fe1 N2A C6A 6.7(4) . . . . ? N2C Fe1 N2A C6A -75.8(4) . . . . ? N1C Fe1 N2A C6A 23(3) . . . . ? N2B Fe1 N2A C6A -176.3(4) . . . . ? N1B Fe1 N2A C7A -65.9(4) . . . . ? N1A Fe1 N2A C7A -163.5(4) . . . . ? N2C Fe1 N2A C7A 114.0(4) . . . . ? N1C Fe1 N2A C7A -147(3) . . . . ? N2B Fe1 N2A C7A 13.5(4) . . . . ? N1A Fe1 N1B C5B 3.3(4) . . . . ? N2A Fe1 N1B C5B -76.8(4) . . . . ? N2C Fe1 N1B C5B 104(2) . . . . ? N1C Fe1 N1B C5B 100.1(4) . . . . ? N2B Fe1 N1B C5B -178.8(4) . . . . ? N1A Fe1 N1B C1B 179.9(4) . . . . ? N2A Fe1 N1B C1B 99.8(4) . . . . ? N2C Fe1 N1B C1B -79(2) . . . . ? N1C Fe1 N1B C1B -83.4(4) . . . . ? N2B Fe1 N1B C1B -2.2(3) . . . . ? N1B Fe1 N2B C6B -0.8(3) . . . . ? N1A Fe1 N2B C6B 37(3) . . . . ? N2A Fe1 N2B C6B -83.0(4) . . . . ? N2C Fe1 N2B C6B 175.0(3) . . . . ? N1C Fe1 N2B C6B 96.0(4) . . . . ? N1B Fe1 N2B C7B -164.6(4) . . . . ? N1A Fe1 N2B C7B -127(3) . . . . ? N2A Fe1 N2B C7B 113.2(4) . . . . ? N2C Fe1 N2B C7B 11.2(4) . . . . ? N1C Fe1 N2B C7B -67.8(4) . . . . ? N1B Fe1 N1C C5C -0.3(4) . . . . ? N1A Fe1 N1C C5C 96.8(4) . . . . ? N2A Fe1 N1C C5C 80(3) . . . . ? N2C Fe1 N1C C5C 180.0(4) . . . . ? N2B Fe1 N1C C5C -80.2(4) . . . . ? N1B Fe1 N1C C1C 170.8(3) . . . . ? N1A Fe1 N1C C1C -92.0(3) . . . . ? N2A Fe1 N1C C1C -108(3) . . . . ? N2C Fe1 N1C C1C -8.9(3) . . . . ? N2B Fe1 N1C C1C 90.9(3) . . . . ? N1B Fe1 N2C C6C -1(3) . . . . ? N1A Fe1 N2C C6C 100.3(4) . . . . ? N2A Fe1 N2C C6C 180.0(4) . . . . ? N1C Fe1 N2C C6C 3.2(4) . . . . ? N2B Fe1 N2C C6C -77.4(4) . . . . ? N1B Fe1 N2C C7C -164(2) . . . . ? N1A Fe1 N2C C7C -62.3(4) . . . . ? N2A Fe1 N2C C7C 17.3(4) . . . . ? N1C Fe1 N2C C7C -159.5(4) . . . . ? N2B Fe1 N2C C7C 120.0(4) . . . . ? C5A N1A C1A C2A 0.4(7) . . . . ? Fe1 N1A C1A C2A -170.9(4) . . . . ? C5A N1A C1A C6A -177.6(4) . . . . ? Fe1 N1A C1A C6A 11.2(5) . . . . ? N1A C1A C2A C3A -1.3(9) . . . . ? C6A C1A C2A C3A 176.4(5) . . . . ? C1A C2A C3A C4A 1.9(9) . . . . ? C2A C3A C4A C5A -1.8(9) . . . . ? C1A N1A C5A C4A -0.3(7) . . . . ? Fe1 N1A C5A C4A 169.7(4) . . . . ? C3A C4A C5A N1A 1.0(8) . . . . ? C7A N2A C6A C1A 168.8(4) . . . . ? Fe1 N2A C6A C1A -2.5(6) . . . . ? N1A C1A C6A N2A -5.8(7) . . . . ? C2A C1A C6A N2A 176.4(5) . . . . ? C6A N2A C7A C12A -43.1(7) . . . . ? Fe1 N2A C7A C12A 126.8(5) . . . . ? C6A N2A C7A C8A 134.7(5) . . . . ? Fe1 N2A C7A C8A -55.3(6) . . . . ? C12A C7A C8A C9A 1.7(8) . . . . ? N2A C7A C8A C9A -176.1(5) . . . . ? C7A C8A C9A C10A 0.5(8) . . . . ? C7A C8A C9A C13A 178.4(5) . . . . ? C8A C9A C10A C11A -2.9(8) . . . . ? C13A C9A C10A C11A 179.2(5) . . . . ? C8A C9A C10A C14A 175.0(6) . . . . ? C13A C9A C10A C14A -2.9(9) . . . . ? C9A C10A C11A C12A 3.2(9) . . . . ? C14A C10A C11A C12A -174.9(6) . . . . ? C10A C11A C12A C7A -1.1(10) . . . . ? C8A C7A C12A C11A -1.5(9) . . . . ? N2A C7A C12A C11A 176.4(5) . . . . ? C8A C9A C13A O13A 9.0(7) . . . . ? C10A C9A C13A O13A -173.1(5) . . . . ? C8A C9A C13A C17A -114.4(5) . . . . ? C10A C9A C13A C17A 63.6(6) . . . . ? C9A C10A C14A C15A -4.6(10) . . . . ? C11A C10A C14A C15A 173.3(6) . . . . ? C10A C14A C15A C16A -48.5(9) . . . . ? C14A C15A C16A C21A -109.4(7) . . . . ? C14A C15A C16A C17A 66.5(8) . . . . ? C21A C16A C17A C18A -0.7(9) . . . . ? C15A C16A C17A C18A -176.7(6) . . . . ? C21A C16A C17A C13A 177.8(5) . . . . ? C15A C16A C17A C13A 1.8(8) . . . . ? O13A C13A C17A C18A -17.8(7) . . . . ? C9A C13A C17A C18A 103.4(6) . . . . ? O13A C13A C17A C16A 163.6(5) . . . . ? C9A C13A C17A C16A -75.1(6) . . . . ? C16A C17A C18A C19A 3.1(8) . . . . ? C13A C17A C18A C19A -175.4(5) . . . . ? C17A C18A C19A C20A -4.2(8) . . . . ? C17A C18A C19A N3A 178.0(5) . . . . ? C22A N3A C19A C18A -132.2(6) . . . . ? Fe2 N3A C19A C18A 62.4(6) . . . . ? C22A N3A C19A C20A 50.0(7) . . . . ? Fe2 N3A C19A C20A -115.4(5) . . . . ? C18A C19A C20A C21A 3.0(9) . . . . ? N3A C19A C20A C21A -179.1(6) . . . . ? C17A C16A C21A C20A -0.4(10) . . . . ? C15A C16A C21A C20A 175.5(6) . . . . ? C19A C20A C21A C16A -0.8(10) . . . . ? C19A N3A C22A C23A -170.2(5) . . . . ? Fe2 N3A C22A C23A -3.2(6) . . . . ? C27A N4A C23A C24A -2.6(8) . . . . ? Fe2 N4A C23A C24A 169.4(5) . . . . ? C27A N4A C23A C22A 180.0(5) . . . . ? Fe2 N4A C23A C22A -8.0(6) . . . . ? N3A C22A C23A N4A 7.5(7) . . . . ? N3A C22A C23A C24A -169.9(6) . . . . ? N4A C23A C24A C25A 0.3(9) . . . . ? C22A C23A C24A C25A 177.4(6) . . . . ? C23A C24A C25A C26A 1.5(10) . . . . ? C24A C25A C26A C27A -0.9(10) . . . . ? C23A N4A C27A C26A 3.2(8) . . . . ? Fe2 N4A C27A C26A -167.7(5) . . . . ? C25A C26A C27A N4A -1.5(9) . . . . ? C5B N1B C1B C2B -1.7(8) . . . . ? Fe1 N1B C1B C2B -178.4(4) . . . . ? C5B N1B C1B C6B -178.7(5) . . . . ? Fe1 N1B C1B C6B 4.5(5) . . . . ? N1B C1B C2B C3B 0.0(8) . . . . ? C6B C1B C2B C3B 176.7(5) . . . . ? C1B C2B C3B C4B 2.5(8) . . . . ? C2B C3B C4B C5B -3.2(8) . . . . ? C1B N1B C5B C4B 0.9(8) . . . . ? Fe1 N1B C5B C4B 177.4(4) . . . . ? C3B C4B C5B N1B 1.5(8) . . . . ? C7B N2B C6B C1B 168.7(4) . . . . ? Fe1 N2B C6B C1B 3.6(6) . . . . ? N1B C1B C6B N2B -5.4(6) . . . . ? C2B C1B C6B N2B 177.6(5) . . . . ? C6B N2B C7B C8B 140.2(5) . . . . ? Fe1 N2B C7B C8B -56.8(6) . . . . ? C6B N2B C7B C12B -41.7(6) . . . . ? Fe1 N2B C7B C12B 121.3(4) . . . . ? C12B C7B C8B C9B 0.8(7) . . . . ? N2B C7B C8B C9B 178.8(4) . . . . ? C7B C8B C9B C10B -1.8(7) . . . . ? C7B C8B C9B C13B -179.8(4) . . . . ? C8B C9B C10B C11B 2.0(8) . . . . ? C13B C9B C10B C11B -180.0(5) . . . . ? C8B C9B C10B C14B -178.3(5) . . . . ? C13B C9B C10B C14B -0.3(8) . . . . ? C9B C10B C11B C12B -1.2(8) . . . . ? C14B C10B C11B C12B 179.1(5) . . . . ? C10B C11B C12B C7B 0.2(8) . . . . ? C8B C7B C12B C11B 0.1(7) . . . . ? N2B C7B C12B C11B -178.0(5) . . . . ? C8B C9B C13B O13B 11.6(6) . . . . ? C10B C9B C13B O13B -166.4(4) . . . . ? C8B C9B C13B C17B -108.8(5) . . . . ? C10B C9B C13B C17B 73.2(6) . . . . ? C11B C10B C14B C15B 113.5(7) . . . . ? C9B C10B C14B C15B -66.2(8) . . . . ? C10B C14B C15B C16B 44.2(10) . . . . ? C14B C15B C16B C21B -172.1(6) . . . . ? C14B C15B C16B C17B 8.7(11) . . . . ? C21B C16B C17B C18B 5.6(7) . . . . ? C15B C16B C17B C18B -175.2(6) . . . . ? C21B C16B C17B C13B -176.0(5) . . . . ? C15B C16B C17B C13B 3.2(8) . . . . ? O13B C13B C17B C18B -6.5(6) . . . . ? C9B C13B C17B C18B 114.6(5) . . . . ? O13B C13B C17B C16B 175.1(4) . . . . ? C9B C13B C17B C16B -63.8(6) . . . . ? C16B C17B C18B C19B -2.5(7) . . . . ? C13B C17B C18B C19B 179.1(4) . . . . ? C17B C18B C19B C20B -0.8(7) . . . . ? C17B C18B C19B N3B 178.6(4) . . . . ? C22B N3B C19B C20B 34.0(7) . . . . ? Fe2 N3B C19B C20B -125.4(4) . . . . ? C22B N3B C19B C18B -145.4(5) . . . . ? Fe2 N3B C19B C18B 55.2(6) . . . . ? C18B C19B C20B C21B 0.7(8) . . . . ? N3B C19B C20B C21B -178.7(5) . . . . ? C19B C20B C21B C16B 2.7(8) . . . . ? C17B C16B C21B C20B -5.8(8) . . . . ? C15B C16B C21B C20B 174.9(6) . . . . ? C19B N3B C22B C23B -165.2(4) . . . . ? Fe2 N3B C22B C23B -2.9(6) . . . . ? C27B N4B C23B C24B 5.1(8) . . . . ? Fe2 N4B C23B C24B -177.7(4) . . . . ? C27B N4B C23B C22B 179.4(5) . . . . ? Fe2 N4B C23B C22B -3.5(5) . . . . ? N3B C22B C23B N4B 4.2(7) . . . . ? N3B C22B C23B C24B 178.4(5) . . . . ? N4B C23B C24B C25B -5.7(9) . . . . ? C22B C23B C24B C25B -179.2(5) . . . . ? C23B C24B C25B C26B 3.0(9) . . . . ? C24B C25B C26B C27B -0.2(10) . . . . ? C23B N4B C27B C26B -2.1(8) . . . . ? Fe2 N4B C27B C26B -178.8(5) . . . . ? C25B C26B C27B N4B -0.3(10) . . . . ? C5C N1C C1C C2C 1.8(7) . . . . ? Fe1 N1C C1C C2C -170.2(4) . . . . ? C5C N1C C1C C6C -175.6(4) . . . . ? Fe1 N1C C1C C6C 12.5(5) . . . . ? N1C C1C C2C C3C 0.0(7) . . . . ? C6C C1C C2C C3C 177.0(5) . . . . ? C1C C2C C3C C4C -1.8(7) . . . . ? C2C C3C C4C C5C 1.7(7) . . . . ? C1C N1C C5C C4C -1.8(7) . . . . ? Fe1 N1C C5C C4C 169.0(4) . . . . ? C3C C4C C5C N1C 0.1(8) . . . . ? C7C N2C C6C C1C 167.5(4) . . . . ? Fe1 N2C C6C C1C 2.8(6) . . . . ? N1C C1C C6C N2C -10.2(6) . . . . ? C2C C1C C6C N2C 172.6(5) . . . . ? C6C N2C C7C C8C 144.1(5) . . . . ? Fe1 N2C C7C C8C -53.4(6) . . . . ? C6C N2C C7C C12C -37.6(7) . . . . ? Fe1 N2C C7C C12C 124.9(4) . . . . ? C12C C7C C8C C9C 0.6(7) . . . . ? N2C C7C C8C C9C 178.9(4) . . . . ? C7C C8C C9C C10C 0.7(7) . . . . ? C7C C8C C9C C13C 177.9(4) . . . . ? C8C C9C C10C C11C -0.4(7) . . . . ? C13C C9C C10C C11C -177.4(4) . . . . ? C8C C9C C10C C14C 179.2(5) . . . . ? C13C C9C C10C C14C 2.2(8) . . . . ? C9C C10C C11C C12C -1.3(8) . . . . ? C14C C10C C11C C12C 179.1(5) . . . . ? C10C C11C C12C C7C 2.6(8) . . . . ? C8C C7C C12C C11C -2.2(8) . . . . ? N2C C7C C12C C11C 179.5(4) . . . . ? C10C C9C C13C O13C -175.5(4) . . . . ? C8C C9C C13C O13C 7.4(6) . . . . ? C10C C9C C13C C17C 63.3(6) . . . . ? C8C C9C C13C C17C -113.8(5) . . . . ? C11C C10C C14C C15C 165.0(5) . . . . ? C9C C10C C14C C15C -14.7(8) . . . . ? C10C C14C C15C C16C -44.1(7) . . . . ? C14C C15C C16C C21C -104.4(6) . . . . ? C14C C15C C16C C17C 74.9(7) . . . . ? C21C C16C C17C C18C -1.2(8) . . . . ? C15C C16C C17C C18C 179.4(5) . . . . ? C21C C16C C17C C13C 171.5(5) . . . . ? C15C C16C C17C C13C -7.9(7) . . . . ? O13C C13C C17C C18C -18.4(7) . . . . ? C9C C13C C17C C18C 102.1(6) . . . . ? O13C C13C C17C C16C 168.9(4) . . . . ? C9C C13C C17C C16C -70.5(6) . . . . ? C16C C17C C18C C19C -1.7(8) . . . . ? C13C C17C C18C C19C -174.3(5) . . . . ? C17C C18C C19C C20C 3.4(8) . . . . ? C17C C18C C19C N3C -177.9(5) . . . . ? C22C N3C C19C C20C 44.3(7) . . . . ? Fe2 N3C C19C C20C -118.3(5) . . . . ? C22C N3C C19C C18C -134.5(5) . . . . ? Fe2 N3C C19C C18C 62.9(6) . . . . ? C18C C19C C20C C21C -2.1(8) . . . . ? N3C C19C C20C C21C 179.1(5) . . . . ? C17C C16C C21C C20C 2.5(8) . . . . ? C15C C16C C21C C20C -178.2(5) . . . . ? C19C C20C C21C C16C -0.9(9) . . . . ? C19C N3C C22C C23C -164.3(4) . . . . ? Fe2 N3C C22C C23C 0.2(6) . . . . ? C27C N4C C23C C24C -0.8(7) . . . . ? Fe2 N4C C23C C24C 168.0(4) . . . . ? C27C N4C C23C C22C 179.9(4) . . . . ? Fe2 N4C C23C C22C -11.3(5) . . . . ? N3C C22C C23C N4C 7.4(6) . . . . ? N3C C22C C23C C24C -171.9(5) . . . . ? N4C C23C C24C C25C 2.5(8) . . . . ? C22C C23C C24C C25C -178.2(5) . . . . ? C23C C24C C25C C26C -0.4(8) . . . . ? C24C C25C C26C C27C -3.2(8) . . . . ? C23C N4C C27C C26C -3.1(8) . . . . ? Fe2 N4C C27C C26C -169.9(4) . . . . ? C25C C26C C27C N4C 5.2(9) . . . . ? C27B N4B Fe2 N4A -0.7(5) . . . . ? C23B N4B Fe2 N4A -177.5(4) . . . . ? C27B N4B Fe2 N3A 79.4(5) . . . . ? C23B N4B Fe2 N3A -97.4(4) . . . . ? C27B N4B Fe2 N4C -98.4(5) . . . . ? C23B N4B Fe2 N4C 84.8(4) . . . . ? C27B N4B Fe2 N3B 178.4(5) . . . . ? C23B N4B Fe2 N3B 1.7(4) . . . . ? C27B N4B Fe2 N3C -79(3) . . . . ? C23B N4B Fe2 N3C 104(3) . . . . ? C27A N4A Fe2 N4B -99.9(5) . . . . ? C23A N4A Fe2 N4B 88.8(4) . . . . ? C27A N4A Fe2 N3A 176.3(5) . . . . ? C23A N4A Fe2 N3A 5.1(4) . . . . ? C27A N4A Fe2 N4C -3.9(5) . . . . ? C23A N4A Fe2 N4C -175.1(4) . . . . ? C27A N4A Fe2 N3B -138(8) . . . . ? C23A N4A Fe2 N3B 51(8) . . . . ? C27A N4A Fe2 N3C 76.3(5) . . . . ? C23A N4A Fe2 N3C -95.0(4) . . . . ? C22A N3A Fe2 N4B -99.5(4) . . . . ? C19A N3A Fe2 N4B 66.3(4) . . . . ? C22A N3A Fe2 N4A -0.9(4) . . . . ? C19A N3A Fe2 N4A 164.9(4) . . . . ? C22A N3A Fe2 N4C -6(5) . . . . ? C19A N3A Fe2 N4C 160(5) . . . . ? C22A N3A Fe2 N3B -180.0(4) . . . . ? C19A N3A Fe2 N3B -14.2(4) . . . . ? C22A N3A Fe2 N3C 79.1(4) . . . . ? C19A N3A Fe2 N3C -115.1(4) . . . . ? C27C N4C Fe2 N4B -5.2(5) . . . . ? C23C N4C Fe2 N4B -172.2(4) . . . . ? C27C N4C Fe2 N4A -103.5(5) . . . . ? C23C N4C Fe2 N4A 89.5(4) . . . . ? C27C N4C Fe2 N3A -98(5) . . . . ? C23C N4C Fe2 N3A 95(5) . . . . ? C27C N4C Fe2 N3B 75.5(5) . . . . ? C23C N4C Fe2 N3B -91.5(4) . . . . ? C27C N4C Fe2 N3C 176.1(5) . . . . ? C23C N4C Fe2 N3C 9.1(4) . . . . ? C22B N3B Fe2 N4B 0.7(4) . . . . ? C19B N3B Fe2 N4B 160.6(4) . . . . ? C22B N3B Fe2 N4A 39(8) . . . . ? C19B N3B Fe2 N4A -161(26) . . . . ? C22B N3B Fe2 N3A 84.4(4) . . . . ? C19B N3B Fe2 N3A -115.7(4) . . . . ? C22B N3B Fe2 N4C -95.4(4) . . . . ? C19B N3B Fe2 N4C 64.5(4) . . . . ? C22B N3B Fe2 N3C -175.5(4) . . . . ? C19B N3B Fe2 N3C -15.6(4) . . . . ? C22C N3C Fe2 N4B -25(3) . . . . ? C19C N3C Fe2 N4B 138(3) . . . . ? C22C N3C Fe2 N4A -103.4(4) . . . . ? C19C N3C Fe2 N4A 59.9(4) . . . . ? C22C N3C Fe2 N3A 177.2(4) . . . . ? C19C N3C Fe2 N3A -19.6(4) . . . . ? C22C N3C Fe2 N4C -5.0(4) . . . . ? C19C N3C Fe2 N4C 158.2(4) . . . . ? C22C N3C Fe2 N3B 77.4(4) . . . . ? C19C N3C Fe2 N3B -119.3(4) . . . . ? N2D Fe3 N1D C5D 178.2(5) . . . . ? N1F Fe3 N1D C5D 94.5(5) . . . . ? N1E Fe3 N1D C5D -2.1(5) . . . . ? N2E Fe3 N1D C5D -83.1(5) . . . . ? N2F Fe3 N1D C5D 96(2) . . . . ? N2D Fe3 N1D C1D -1.5(4) . . . . ? N1F Fe3 N1D C1D -85.3(4) . . . . ? N1E Fe3 N1D C1D 178.2(4) . . . . ? N2E Fe3 N1D C1D 97.2(4) . . . . ? N2F Fe3 N1D C1D -84(2) . . . . ? N1F Fe3 N2D C6D 93.7(4) . . . . ? N1D Fe3 N2D C6D -0.4(4) . . . . ? N1E Fe3 N2D C6D -9(7) . . . . ? N2E Fe3 N2D C6D -85.2(4) . . . . ? N2F Fe3 N2D C6D 174.0(4) . . . . ? N1F Fe3 N2D C7D -71.0(4) . . . . ? N1D Fe3 N2D C7D -165.1(4) . . . . ? N1E Fe3 N2D C7D -174(100) . . . . ? N2E Fe3 N2D C7D 110.1(4) . . . . ? N2F Fe3 N2D C7D 9.2(5) . . . . ? N2D Fe3 N1E C1E -85(7) . . . . ? N1F Fe3 N1E C1E 172.2(4) . . . . ? N1D Fe3 N1E C1E -93.8(4) . . . . ? N2E Fe3 N1E C1E -8.8(4) . . . . ? N2F Fe3 N1E C1E 91.8(4) . . . . ? N2D Fe3 N1E C5E 109(7) . . . . ? N1F Fe3 N1E C5E 5.7(5) . . . . ? N1D Fe3 N1E C5E 99.6(5) . . . . ? N2E Fe3 N1E C5E -175.3(5) . . . . ? N2F Fe3 N1E C5E -74.7(5) . . . . ? N2D Fe3 N2E C6E -178.0(4) . . . . ? N1F Fe3 N2E C6E 27(5) . . . . ? N1D Fe3 N2E C6E 102.2(4) . . . . ? N1E Fe3 N2E C6E 3.8(4) . . . . ? N2F Fe3 N2E C6E -77.7(4) . . . . ? N2D Fe3 N2E C7E 16.2(5) . . . . ? N1F Fe3 N2E C7E -139(5) . . . . ? N1D Fe3 N2E C7E -63.6(4) . . . . ? N1E Fe3 N2E C7E -162.0(5) . . . . ? N2F Fe3 N2E C7E 116.5(4) . . . . ? N2D Fe3 N1F C5F -78.3(6) . . . . ? N1D Fe3 N1F C5F 1.8(6) . . . . ? N1E Fe3 N1F C5F 99.9(6) . . . . ? N2E Fe3 N1F C5F 77(5) . . . . ? N2F Fe3 N1F C5F -178.1(6) . . . . ? N2D Fe3 N1F C1F 91.8(4) . . . . ? N1D Fe3 N1F C1F 171.9(4) . . . . ? N1E Fe3 N1F C1F -90.0(4) . . . . ? N2E Fe3 N1F C1F -113(5) . . . . ? N2F Fe3 N1F C1F -8.0(4) . . . . ? N2D Fe3 N2F C6F -79.8(4) . . . . ? N1F Fe3 N2F C6F 3.0(4) . . . . ? N1D Fe3 N2F C6F 2(2) . . . . ? N1E Fe3 N2F C6F 100.3(4) . . . . ? N2E Fe3 N2F C6F -179.4(4) . . . . ? N2D Fe3 N2F C7F 120.4(5) . . . . ? N1F Fe3 N2F C7F -156.7(5) . . . . ? N1D Fe3 N2F C7F -158.0(18) . . . . ? N1E Fe3 N2F C7F -59.5(5) . . . . ? N2E Fe3 N2F C7F 20.8(5) . . . . ? C5D N1D C1D C2D -3.5(8) . . . . ? Fe3 N1D C1D C2D 176.3(4) . . . . ? C5D N1D C1D C6D -176.8(5) . . . . ? Fe3 N1D C1D C6D 3.0(6) . . . . ? N1D C1D C2D C3D 2.1(9) . . . . ? C6D C1D C2D C3D 174.7(5) . . . . ? C1D C2D C3D C4D 1.1(9) . . . . ? C2D C3D C4D C5D -3.0(10) . . . . ? C1D N1D C5D C4D 1.5(8) . . . . ? Fe3 N1D C5D C4D -178.2(4) . . . . ? C3D C4D C5D N1D 1.7(9) . . . . ? C7D N2D C6D C1D 168.8(4) . . . . ? Fe3 N2D C6D C1D 2.1(6) . . . . ? C2D C1D C6D N2D -176.5(5) . . . . ? N1D C1D C6D N2D -3.3(7) . . . . ? C6D N2D C7D C12D -40.9(7) . . . . ? Fe3 N2D C7D C12D 124.1(5) . . . . ? C6D N2D C7D C8D 143.1(5) . . . . ? Fe3 N2D C7D C8D -52.0(6) . . . . ? C12D C7D C8D C9D 2.4(8) . . . . ? N2D C7D C8D C9D 178.3(4) . . . . ? C7D C8D C9D C10D -2.8(8) . . . . ? C7D C8D C9D C13D -179.5(5) . . . . ? C8D C9D C10D C11D 1.2(8) . . . . ? C13D C9D C10D C11D 177.9(5) . . . . ? C8D C9D C10D C14D -176.2(5) . . . . ? C13D C9D C10D C14D 0.6(8) . . . . ? C9D C10D C11D C12D 0.8(8) . . . . ? C14D C10D C11D C12D 178.3(6) . . . . ? C8D C7D C12D C11D -0.4(8) . . . . ? N2D C7D C12D C11D -176.3(5) . . . . ? C10D C11D C12D C7D -1.2(9) . . . . ? C10D C9D C13D O13D -168.4(5) . . . . ? C8D C9D C13D O13D 8.3(7) . . . . ? C10D C9D C13D C9D 70.2(7) . . . 3_565 ? C8D C9D C13D C9D -113.1(5) . . . 3_565 ? C11D C10D C14D C14D 140.3(4) . . . 3_565 ? C9D C10D C14D C14D -42.3(7) . . . 3_565 ? C5E N1E C1E C2E 0.2(9) . . . . ? Fe3 N1E C1E C2E -167.9(5) . . . . ? C5E N1E C1E C6E 179.7(5) . . . . ? Fe3 N1E C1E C6E 11.6(6) . . . . ? N1E C1E C2E C3E -0.7(10) . . . . ? C6E C1E C2E C3E 179.8(6) . . . . ? C1E C2E C3E C4E -1.7(10) . . . . ? C2E C3E C4E C5E 4.6(10) . . . . ? C1E N1E C5E C4E 2.9(9) . . . . ? Fe3 N1E C5E C4E 169.2(5) . . . . ? C3E C4E C5E N1E -5.3(10) . . . . ? C7E N2E C6E C1E 169.2(5) . . . . ? Fe3 N2E C6E C1E 1.5(7) . . . . ? N1E C1E C6E N2E -8.7(8) . . . . ? C2E C1E C6E N2E 170.8(6) . . . . ? C6E N2E C7E C12E -43.0(7) . . . . ? Fe3 N2E C7E C12E 122.4(5) . . . . ? C6E N2E C7E C8E 135.5(6) . . . . ? Fe3 N2E C7E C8E -59.1(7) . . . . ? C12E C7E C8E C9E 1.9(8) . . . . ? N2E C7E C8E C9E -176.7(5) . . . . ? C7E C8E C9E C10E -3.0(8) . . . . ? C7E C8E C9E C13E 176.4(5) . . . . ? C8E C9E C10E C11E 1.5(9) . . . . ? C13E C9E C10E C11E -177.8(5) . . . . ? C8E C9E C10E C14E -177.3(6) . . . . ? C13E C9E C10E C14E 3.4(9) . . . . ? C9E C10E C11E C12E 1.2(10) . . . . ? C14E C10E C11E C12E -180.0(6) . . . . ? C10E C11E C12E C7E -2.3(10) . . . . ? C8E C7E C12E C11E 0.8(9) . . . . ? N2E C7E C12E C11E 179.4(5) . . . . ? C8E C9E C13E O13E 12.1(7) . . . . ? C10E C9E C13E O13E -168.5(5) . . . . ? C8E C9E C13E C9E -109.3(6) . . . 3_565 ? C10E C9E C13E C9E 70.1(7) . . . 3_565 ? C11E C10E C14E C14E 135.6(5) . . . 3_565 ? C9E C10E C14E C14E -45.7(7) . . . 3_565 ? C5F N1F C1F C2F -3.4(8) . . . . ? Fe3 N1F C1F C2F -174.8(5) . . . . ? C5F N1F C1F C6F -177.6(5) . . . . ? Fe3 N1F C1F C6F 11.0(6) . . . . ? N1F C1F C2F C3F 0.3(10) . . . . ? C6F C1F C2F C3F 173.7(6) . . . . ? C1F C2F C3F C4F 2.1(11) . . . . ? C2F C3F C4F C5F -1.3(10) . . . . ? C1F N1F C5F C4F 4.4(9) . . . . ? Fe3 N1F C5F C4F 174.4(5) . . . . ? C3F C4F C5F N1F -2.1(10) . . . . ? C7F N2F C6F C1F 163.8(5) . . . . ? Fe3 N2F C6F C1F 2.3(7) . . . . ? N1F C1F C6F N2F -8.8(8) . . . . ? C2F C1F C6F N2F 177.2(6) . . . . ? C6F N2F C7F C12F -37.5(7) . . . . ? Fe3 N2F C7F C12F 120.6(5) . . . . ? C6F N2F C7F C8F 144.6(5) . . . . ? Fe3 N2F C7F C8F -57.3(7) . . . . ? C12F C7F C8F C9F -2.2(8) . . . . ? N2F C7F C8F C9F 175.7(5) . . . . ? C7F C8F C9F C10F 3.2(8) . . . . ? C7F C8F C9F C13F 178.0(5) . . . . ? C8F C9F C10F C11F -1.8(9) . . . . ? C13F C9F C10F C11F -176.6(6) . . . . ? C8F C9F C10F C14F -178.4(5) . . . . ? C13F C9F C10F C14F 6.8(9) . . . . ? C9F C10F C11F C12F -0.7(10) . . . . ? C14F C10F C11F C12F 175.9(6) . . . . ? C10F C11F C12F C7F 1.7(10) . . . . ? N2F C7F C12F C11F -178.1(5) . . . . ? C8F C7F C12F C11F -0.2(8) . . . . ? C10F C9F C13F O13F -173.5(6) . . . . ? C8F C9F C13F O13F 11.6(8) . . . . ? C10F C9F C13F C9F 68.3(8) . . . 3_565 ? C8F C9F C13F C9F -106.6(6) . . . 3_565 ? C9F C10F C14F C14F -49.4(7) . . . 3_565 ? C11F C10F C14F C14F 134.1(5) . . . 3_565 ? N1I Fe4 N1G C1G -173.3(3) . . . . ? N1H Fe4 N1G C1G 91.0(3) . . . . ? N2I Fe4 N1G C1G -92.3(3) . . . . ? N2G Fe4 N1G C1G 9.1(3) . . . . ? N2H Fe4 N1G C1G 109(11) . . . . ? N1I Fe4 N1G C5G -3.3(4) . . . . ? N1H Fe4 N1G C5G -99.1(4) . . . . ? N2I Fe4 N1G C5G 77.7(4) . . . . ? N2G Fe4 N1G C5G 179.0(4) . . . . ? N2H Fe4 N1G C5G -81(11) . . . . ? N1I Fe4 N2G C6G -33(2) . . . . ? N1H Fe4 N2G C6G -104.1(4) . . . . ? N2I Fe4 N2G C6G 76.1(4) . . . . ? N2H Fe4 N2G C6G 175.7(3) . . . . ? N1G Fe4 N2G C6G -5.3(3) . . . . ? N1I Fe4 N2G C7G 135(2) . . . . ? N1H Fe4 N2G C7G 63.6(4) . . . . ? N2I Fe4 N2G C7G -116.2(4) . . . . ? N2H Fe4 N2G C7G -16.6(4) . . . . ? N1G Fe4 N2G C7G 162.4(4) . . . . ? N1I Fe4 N1H C5H -97.0(4) . . . . ? N2I Fe4 N1H C5H -105(3) . . . . ? N2G Fe4 N1H C5H 78.0(4) . . . . ? N2H Fe4 N1H C5H 178.9(4) . . . . ? N1G Fe4 N1H C5H -1.4(4) . . . . ? N1I Fe4 N1H C1H 90.1(4) . . . . ? N2I Fe4 N1H C1H 82(3) . . . . ? N2G Fe4 N1H C1H -94.8(4) . . . . ? N2H Fe4 N1H C1H 6.1(4) . . . . ? N1G Fe4 N1H C1H -174.2(4) . . . . ? N1I Fe4 N2H C6H -100.0(4) . . . . ? N1H Fe4 N2H C6H -4.1(4) . . . . ? N2I Fe4 N2H C6H 179.1(4) . . . . ? N2G Fe4 N2H C6H 77.6(4) . . . . ? N1G Fe4 N2H C6H -22(12) . . . . ? N1I Fe4 N2H C7H 65.5(4) . . . . ? N1H Fe4 N2H C7H 161.3(4) . . . . ? N2I Fe4 N2H C7H -15.4(4) . . . . ? N2G Fe4 N2H C7H -117.0(4) . . . . ? N1G Fe4 N2H C7H 143(11) . . . . ? N1H Fe4 N1I C5I 2.1(5) . . . . ? N2I Fe4 N1I C5I -178.4(5) . . . . ? N2G Fe4 N1I C5I -69(2) . . . . ? N2H Fe4 N1I C5I 83.1(5) . . . . ? N1G Fe4 N1I C5I -96.0(4) . . . . ? N1H Fe4 N1I C1I -175.1(4) . . . . ? N2I Fe4 N1I C1I 4.5(4) . . . . ? N2G Fe4 N1I C1I 114(2) . . . . ? N2H Fe4 N1I C1I -94.0(4) . . . . ? N1G Fe4 N1I C1I 86.9(4) . . . . ? N1I Fe4 N2I C6I -2.9(3) . . . . ? N1H Fe4 N2I C6I 5(3) . . . . ? N2G Fe4 N2I C6I -178.0(3) . . . . ? N2H Fe4 N2I C6I 80.7(4) . . . . ? N1G Fe4 N2I C6I -98.9(4) . . . . ? N1I Fe4 N2I C7I 161.1(4) . . . . ? N1H Fe4 N2I C7I 169(3) . . . . ? N2G Fe4 N2I C7I -13.9(4) . . . . ? N2H Fe4 N2I C7I -115.2(4) . . . . ? N1G Fe4 N2I C7I 65.1(4) . . . . ? C5G N1G C1G C2G 4.5(7) . . . . ? Fe4 N1G C1G C2G 175.2(4) . . . . ? C5G N1G C1G C6G 178.4(4) . . . . ? Fe4 N1G C1G C6G -11.0(5) . . . . ? N1G C1G C2G C3G -4.1(8) . . . . ? C6G C1G C2G C3G -177.4(5) . . . . ? C1G C2G C3G C4G -0.2(8) . . . . ? C2G C3G C4G C5G 4.1(8) . . . . ? C1G N1G C5G C4G -0.4(7) . . . . ? Fe4 N1G C5G C4G -169.9(4) . . . . ? C3G C4G C5G N1G -3.8(8) . . . . ? C7G N2G C6G C1G -168.0(4) . . . . ? Fe4 N2G C6G C1G 0.9(6) . . . . ? N1G C1G C6G N2G 6.7(6) . . . . ? C2G C1G C6G N2G -179.4(5) . . . . ? C6G N2G C7G C8G -139.2(5) . . . . ? Fe4 N2G C7G C8G 53.5(6) . . . . ? C6G N2G C7G C12G 44.2(6) . . . . ? Fe4 N2G C7G C12G -123.1(4) . . . . ? C12G C7G C8G C9G -1.7(7) . . . . ? N2G C7G C8G C9G -178.3(4) . . . . ? C7G C8G C9G C10G 1.8(7) . . . . ? C7G C8G C9G C13G -174.6(5) . . . . ? C8G C9G C10G C11G -2.9(8) . . . . ? C13G C9G C10G C11G 173.4(5) . . . . ? C8G C9G C10G C14G 178.5(5) . . . . ? C13G C9G C10G C14G -5.2(8) . . . . ? C9G C10G C11G C12G 4.3(8) . . . . ? C14G C10G C11G C12G -177.1(5) . . . . ? C10G C11G C12G C7G -4.4(8) . . . . ? C8G C7G C12G C11G 3.0(8) . . . . ? N2G C7G C12G C11G 179.7(5) . . . . ? C8G C9G C13G O13G -17.0(7) . . . . ? C10G C9G C13G O13G 166.7(5) . . . . ? C8G C9G C13G C9G 109.4(6) . . . 3_565 ? C10G C9G C13G C9G -66.9(8) . . . 3_565 ? C11G C10G C14G C14G -132.2(4) . . . 3_565 ? C9G C10G C14G C14G 46.3(7) . . . 3_565 ? C5H N1H C1H C2H 2.1(8) . . . . ? Fe4 N1H C1H C2H 175.7(4) . . . . ? C5H N1H C1H C6H 179.6(4) . . . . ? Fe4 N1H C1H C6H -6.8(6) . . . . ? N1H C1H C2H C3H -0.1(8) . . . . ? C6H C1H C2H C3H -177.3(5) . . . . ? C1H C2H C3H C4H -1.5(8) . . . . ? C2H C3H C4H C5H 1.0(8) . . . . ? C1H N1H C5H C4H -2.7(8) . . . . ? Fe4 N1H C5H C4H -175.3(4) . . . . ? C3H C4H C5H N1H 1.2(9) . . . . ? C7H N2H C6H C1H -165.8(5) . . . . ? Fe4 N2H C6H C1H 1.6(6) . . . . ? N1H C1H C6H N2H 3.4(7) . . . . ? C2H C1H C6H N2H -179.1(5) . . . . ? C6H N2H C7H C12H 44.1(7) . . . . ? Fe4 N2H C7H C12H -120.9(5) . . . . ? C6H N2H C7H C8H -138.7(5) . . . . ? Fe4 N2H C7H C8H 56.2(6) . . . . ? C12H C7H C8H C9H -3.0(8) . . . . ? N2H C7H C8H C9H -180.0(5) . . . . ? C7H C8H C9H C10H 1.0(8) . . . . ? C7H C8H C9H C13H -176.2(5) . . . . ? C8H C9H C10H C11H 0.3(8) . . . . ? C13H C9H C10H C11H 177.7(6) . . . . ? C8H C9H C10H C14H -177.2(6) . . . . ? C13H C9H C10H C14H 0.1(9) . . . . ? C9H C10H C11H C12H 0.2(10) . . . . ? C14H C10H C11H C12H 177.9(7) . . . . ? C8H C7H C12H C11H 3.4(9) . . . . ? N2H C7H C12H C11H -179.5(5) . . . . ? C10H C11H C12H C7H -2.0(10) . . . . ? C8H C9H C13H O13H -14.5(7) . . . . ? C10H C9H C13H O13H 168.2(5) . . . . ? C8H C9H C13H C9H 104.8(6) . . . 3_565 ? C10H C9H C13H C9H -72.5(7) . . . 3_565 ? C11H C10H C14H C14H -136.7(5) . . . 3_565 ? C9H C10H C14H C14H 40.8(8) . . . 3_565 ? C5I N1I C1I C2I 0.1(7) . . . . ? Fe4 N1I C1I C2I 177.6(4) . . . . ? C5I N1I C1I C6I 177.5(5) . . . . ? Fe4 N1I C1I C6I -5.1(6) . . . . ? N1I C1I C2I C3I 1.5(8) . . . . ? C6I C1I C2I C3I -175.5(5) . . . . ? C1I C2I C3I C4I -0.6(9) . . . . ? C2I C3I C4I C5I -1.8(9) . . . . ? C1I N1I C5I C4I -2.7(8) . . . . ? Fe4 N1I C5I C4I -179.8(4) . . . . ? C3I C4I C5I N1I 3.6(9) . . . . ? C7I N2I C6I C1I -164.3(4) . . . . ? Fe4 N2I C6I C1I 1.0(6) . . . . ? N1I C1I C6I N2I 2.7(7) . . . . ? C2I C1I C6I N2I 180.0(5) . . . . ? C6I N2I C7I C12I 42.1(7) . . . . ? Fe4 N2I C7I C12I -121.1(4) . . . . ? C6I N2I C7I C8I -141.2(5) . . . . ? Fe4 N2I C7I C8I 55.6(6) . . . . ? C12I C7I C8I C9I 0.2(7) . . . . ? N2I C7I C8I C9I -176.4(4) . . . . ? C7I C8I C9I C10I -1.4(7) . . . . ? C7I C8I C9I C13I -177.9(5) . . . . ? C8I C9I C10I C11I 2.1(7) . . . . ? C13I C9I C10I C11I 178.5(5) . . . . ? C8I C9I C10I C14I 177.6(5) . . . . ? C13I C9I C10I C14I -5.9(7) . . . . ? C9I C10I C11I C12I -1.5(8) . . . . ? C14I C10I C11I C12I -177.1(5) . . . . ? C10I C11I C12I C7I 0.4(8) . . . . ? C8I C7I C12I C11I 0.3(7) . . . . ? N2I C7I C12I C11I 176.9(4) . . . . ? C8I C9I C13I O13I -13.7(7) . . . . ? C10I C9I C13I O13I 169.8(5) . . . . ? C8I C9I C13I C9I 107.8(5) . . . 3_565 ? C10I C9I C13I C9I -68.7(7) . . . 3_565 ? C11I C10I C14I C14I -136.9(4) . . . 3_565 ? C9I C10I C14I C14I 47.6(6) . . . 3_565 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 23.37 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.653 _refine_diff_density_min -0.340 _refine_diff_density_rms 0.059 _database_code_depnum_ccdc_archive 'CCDC 951759'