#------------------------------------------------------------------------------ #$Date: 2024-09-12 04:06:16 +0300 (Thu, 12 Sep 2024) $ #$Revision: 294728 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249332.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7249332 loop_ _publ_author_name 'Poungsripong, Peeranuch' 'Boonprab, Theerapoom' 'Harding, Phimphaka' 'Murray, Keith S.' 'Phonsri, Wasinee' 'Zhang, Ningjin' 'Kitchen, Jonathan A.' 'Harding, David J.' _publ_section_title ; Synthesis, mixed-spin-state structure and Langmuir-Blodgett deposition of amphiphilic Fe(iii) quinolylsalicylaldiminate complexes. ; _journal_issue 39 _journal_name_full 'RSC advances' _journal_page_first 28716 _journal_page_last 28723 _journal_paper_doi 10.1039/d4ra06111j _journal_volume 14 _journal_year 2024 _chemical_formula_moiety 'C56 H70 Fe N4 O4, C H2 Cl2, N O3' _chemical_formula_sum 'C57 H72 Cl2 Fe N5 O7' _chemical_formula_weight 1065.94 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-05-22 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-05-21 deposited with the CCDC. 2024-09-04 downloaded from the CCDC. ; _cell_angle_alpha 87.532(3) _cell_angle_beta 83.977(3) _cell_angle_gamma 72.535(3) _cell_formula_units_Z 4 _cell_length_a 10.1982(3) _cell_length_b 15.7867(6) _cell_length_c 35.2740(11) _cell_measurement_reflns_used 10433 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.4850 _cell_measurement_theta_min 2.1160 _cell_volume 5386.9(3) _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)' _computing_data_collection 'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector CCD _diffrn_detector_area_resol_mean 28.5714 _diffrn_detector_type 'Rigaku Saturn724+' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -63.00 69.00 1.00 60.00 -- -20.00 72.00 -30.00 132 2 \w -109.00 23.00 1.00 60.00 -- -20.00 -72.00 90.00 132 3 \w -36.00 22.00 1.00 60.00 -- -20.00 -38.00 -60.00 58 4 \w -36.00 22.00 1.00 60.00 -- -20.00 -38.00 -60.00 58 5 \w 7.00 56.00 1.00 60.00 -- -20.00 57.00-120.00 49 6 \w -103.00 -48.00 1.00 60.00 -- -20.00 -57.00 120.00 55 7 \w -62.00 -36.00 1.00 60.00 -- -20.00 72.00 90.00 26 8 \w 14.00 40.00 1.00 60.00 -- -20.00 72.00 90.00 26 9 \w -54.00 19.00 1.00 60.00 -- -20.00 -57.00 150.00 73 ; _diffrn_measurement_device 'AFC12 (Right): Kappa 3 circle' _diffrn_measurement_device_type 'Rigaku Saturn724+ (2x2 bin mode)' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'Mitegen 50um' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0508089000 _diffrn_orient_matrix_UB_12 0.0238161000 _diffrn_orient_matrix_UB_13 0.0141249000 _diffrn_orient_matrix_UB_21 -0.0478660000 _diffrn_orient_matrix_UB_22 0.0138942000 _diffrn_orient_matrix_UB_23 -0.0138895000 _diffrn_orient_matrix_UB_31 -0.0222166000 _diffrn_orient_matrix_UB_32 -0.0381919000 _diffrn_orient_matrix_UB_33 0.0040591000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator Confocal _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0703 _diffrn_reflns_av_unetI/netI 0.1083 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 56242 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.681 _diffrn_reflns_theta_min 2.136 _diffrn_source 'Rotating Anode' _diffrn_source_current 24.0 _diffrn_source_power 1.2 _diffrn_source_target Mo _diffrn_source_type 'Rotating Anode' _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.436 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.69948 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark red' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.314 _exptl_crystal_description plate _exptl_crystal_F_000 2260 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.764 _refine_diff_density_min -1.181 _refine_diff_density_rms 0.084 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1301 _refine_ls_number_reflns 20438 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.025 _refine_ls_R_factor_all 0.1346 _refine_ls_R_factor_gt 0.0720 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+4.7723P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1572 _refine_ls_wR_factor_ref 0.1923 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12133 _reflns_number_total 20438 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ra06111j2.cif _cod_data_source_block njz_pe_41 _cod_database_code 7249332 _shelx_shelxl_version_number 2019/3 _chemical_oxdiff_formula 'C11 H10 N O' _chemical_oxdiff_usercomment 'EV-BA6863-002 Block' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.966 _shelx_estimated_absorpt_t_min 0.899 _reflns_odcompleteness_completeness 95.95 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.42 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C18(H18A,H18B), C17(H17A,H17B), C118(H11A,H11B), C117(H11C,H11D), C120(H12A, H12B), C122(H12C,H12D), C119(H11E,H11F), C46(H46A,H46B), C121(H12E,H12F), C48(H48A,H48B), C123(H12G,H12H), C154(H15A,H15B), C148(H14A,H14B), C47(H47A, H47B), C126(H12I,H12J), C125(H12K,H12L), C127(H12M,H12N), C151(H15C,H15D), C45(H45A,H45B), C25(H25A,H25B), C24(H24A,H24B), C153(H15E,H15F), C149(H14C, H14D), C124(H12O,H12P), C152(H15G,H15H), C51(H51A,H51B), C53(H53A,H53B), C145(H14E,H14F), C147(H14G,H14H), C49(H49A,H49B), C19(H19A,H19B), C21(H21A, H21B), C22(H22A,H22B), C26(H26A,H26B), C146(H14I,H14J), C23(H23A,H23B), C155(H15I,H15J), C52(H52A,H52B), C50(H50A,H50B), C150(H15K,H15L), C55(H55A, H55B), C54(H54A,H54B), C20(H20A,H20B), C27(H27A,H27B), C400(H40C,H40D), C401(H40A,H40B) 2.b Aromatic/amide H refined with riding coordinates: C116(H116), C110(H110), C115(H115), C105(H105), C29(H29), C38(H38), C130(H130), C141(H141), C113(H113), C10(H10), C41(H41), C131(H131), C16(H16), C15(H15), C135(H135), C143(H143), C133(H133), C102(H102), C31(H31), C3(H3), C138(H138), C134(H134), C13(H13), C107(H107), C1(H1), C35(H35), C103(H103), C2(H2), C30(H30), C129(H129), C106(H106), C144(H144), C101(H101), C7(H7), C33(H33), C44(H44), C34(H34), C5(H5), C6(H6), C43(H43) 2.c Idealised Me refined as rotating group: C156(H15M,H15N,H15O), C128(H12Q,H12R,H12S), C28(H28A,H28B,H28C), C56(H56A, H56B,H56C) ; _shelx_res_file ; TITL njz_pe_41_a.res in P-1 njz_pe_41.res created by SHELXL-2019/3 at 09:59:02 on 22-May-2024 REM Old TITL NJZ_PE_41 in P-1 REM SHELXT solution in P-1 REM R1 0.274, Rweak 0.039, Alpha 0.063, Orientation as input REM Formula found by SHELXT: C115 N9 O18 Br2 CELL 0.71073 10.1982 15.7867 35.274 87.532 83.977 72.535 ZERR 4 0.0003 0.0006 0.0011 0.003 0.003 0.003 LATT 1 SFAC C H Cl Fe N O UNIT 228 288 8 4 20 28 L.S. 10 0 0 PLAN 17 SIZE 0.08 0.21 0.25 TEMP -173 CONF BOND $H list 4 fmap 2 53 acta MORE -1 SHEL 10 0.82 OMIT -3 -10 31 OMIT 1 0 0 OMIT 1 0 1 REM REM REM WGHT 0.076900 4.772300 FVAR 0.20102 FE2 4 -0.054403 0.805576 0.162611 11.00000 0.01805 0.01813 = 0.02805 -0.00563 0.00252 -0.00267 FE1 4 0.841457 0.335200 0.114960 11.00000 0.02089 0.01548 = 0.02876 -0.00363 0.00465 -0.00063 CL3 3 0.979453 0.861376 0.318253 11.00000 0.04796 0.08088 = 0.07740 0.01715 0.01501 0.00179 CL4 3 1.060194 1.021764 0.301128 11.00000 0.06748 0.07173 = 0.07223 0.00019 -0.00312 -0.00077 CL1 3 0.520844 0.050236 0.147285 11.00000 0.05067 0.12161 = 0.08306 0.04321 -0.01440 -0.02935 CL2 3 0.444508 0.242672 0.131437 11.00000 0.11850 0.11387 = 0.09846 -0.05878 0.05524 -0.08139 O102 6 0.439252 0.814402 0.264068 11.00000 0.02261 0.03564 = 0.02494 0.00090 0.00091 -0.01104 O103 6 -0.127933 0.928840 0.171426 11.00000 0.02428 0.02218 = 0.02358 -0.00765 0.00608 -0.00446 O101 6 0.062421 0.791557 0.201444 11.00000 0.01954 0.02223 = 0.02823 -0.00299 0.00269 -0.00647 O200 6 0.573765 0.617309 0.055908 11.00000 0.02024 0.03665 = 0.03420 -0.00086 0.00358 -0.00388 O104 6 -0.339058 1.186225 0.246471 11.00000 0.03182 0.01698 = 0.03662 -0.00785 0.01135 -0.00852 O1 6 0.672271 0.361960 0.147072 11.00000 0.02805 0.01645 = 0.03678 -0.00536 0.01127 0.00049 O2 6 0.275351 0.491510 0.227393 11.00000 0.02426 0.02627 = 0.03452 -0.00797 0.01239 -0.00183 O3 6 0.960502 0.316560 0.155147 11.00000 0.03220 0.01406 = 0.03175 -0.00084 -0.00374 -0.00201 O4 6 1.267976 0.196571 0.248912 11.00000 0.02981 0.02565 = 0.03932 -0.00402 -0.00427 -0.00041 O202 6 0.385939 0.699229 0.087013 11.00000 0.03231 0.02754 = 0.04483 -0.00787 0.00553 -0.00160 O201 6 0.400934 0.564540 0.071530 11.00000 0.04102 0.03264 = 0.04457 -0.00531 0.00537 -0.01761 N2 5 0.803111 0.473169 0.104906 11.00000 0.01672 0.01646 = 0.02853 -0.00134 0.00220 -0.00137 N102 5 0.070638 0.835684 0.123222 11.00000 0.02039 0.01795 = 0.02583 -0.00400 0.00255 -0.00153 N101 5 -0.168502 0.812258 0.120306 11.00000 0.02003 0.01287 = 0.02970 -0.00825 0.00516 -0.00185 N4 5 0.883656 0.195805 0.113799 11.00000 0.02297 0.01565 = 0.03143 -0.00150 0.00596 -0.00058 N3 5 0.740456 0.318031 0.067693 11.00000 0.01823 0.02084 = 0.03006 -0.00400 0.00710 -0.00322 O301 6 0.200555 0.042621 0.078748 11.00000 0.06308 0.04361 = 0.05383 -0.01160 0.03952 -0.02070 N104 5 -0.181365 0.773354 0.200753 11.00000 0.02086 0.01434 = 0.02844 -0.00391 0.00114 -0.00265 N103 5 0.014837 0.676017 0.154552 11.00000 0.01787 0.01895 = 0.03075 -0.00514 -0.00063 -0.00369 N1 5 1.015213 0.342806 0.075980 11.00000 0.01869 0.02228 = 0.02732 -0.00358 0.00228 -0.00192 N200 5 0.451857 0.626815 0.071603 11.00000 0.02809 0.02623 = 0.02788 0.00129 -0.00011 -0.00224 O302 6 0.367846 -0.063902 0.060508 11.00000 0.04161 0.04883 = 0.07894 0.01398 0.00326 -0.00602 O300 6 0.362333 0.069398 0.039145 11.00000 0.06699 0.04363 = 0.11107 0.01971 -0.02972 -0.02731 C114 1 0.364209 0.826906 0.233353 11.00000 0.02176 0.01704 = 0.03195 -0.00451 -0.00006 -0.00262 C32 1 0.660401 0.211850 0.035668 11.00000 0.02051 0.02182 = 0.03521 -0.00540 0.00770 -0.00495 C109 1 -0.106524 0.831256 0.085857 11.00000 0.02327 0.01397 = 0.03032 -0.00820 0.00050 -0.00069 N300 5 0.303290 0.018134 0.061788 11.00000 0.05813 0.01765 = 0.09438 0.00608 -0.03390 -0.01115 C18 1 0.084364 0.532562 0.274472 11.00000 0.02103 0.02978 = 0.02727 -0.00230 0.00374 0.00009 AFIX 23 H18A 2 0.138459 0.484117 0.290409 11.00000 -1.20000 H18B 2 0.027562 0.507743 0.259645 11.00000 -1.20000 AFIX 0 C116 1 0.358701 0.870340 0.167502 11.00000 0.02197 0.02335 = 0.02806 -0.00834 0.00597 -0.00541 AFIX 43 H116 2 0.398457 0.893098 0.145317 11.00000 -1.20000 AFIX 0 C108 1 0.025028 0.844338 0.085923 11.00000 0.01762 0.01781 = 0.02907 -0.00581 0.00074 0.00172 C137 1 -0.061238 0.629930 0.176525 11.00000 0.01814 0.01895 = 0.02466 -0.00164 0.00167 -0.00423 C11 1 0.592958 0.521013 0.148613 11.00000 0.01971 0.02000 = 0.02418 -0.00333 0.00313 -0.00158 C136 1 -0.174162 0.682404 0.201283 11.00000 0.01539 0.02077 = 0.02827 0.00020 -0.00203 -0.00296 C104 1 -0.170929 0.838410 0.051935 11.00000 0.01922 0.02148 = 0.02913 -0.00701 0.00215 0.00330 C140 1 -0.209185 0.965712 0.201768 11.00000 0.01587 0.02137 = 0.02751 -0.00336 -0.00109 -0.00492 C36 1 0.809138 0.166031 0.087904 11.00000 0.01976 0.02014 = 0.03028 -0.00938 0.00947 -0.00325 C37 1 0.736543 0.232929 0.062978 11.00000 0.01641 0.02112 = 0.03153 -0.00454 0.01038 -0.00183 C110 1 0.183321 0.854350 0.129111 11.00000 0.02040 0.01587 = 0.02936 -0.00342 0.00656 -0.00007 AFIX 43 H110 2 0.233000 0.874305 0.108092 11.00000 -1.20000 AFIX 0 C115 1 0.420923 0.861610 0.200331 11.00000 0.01984 0.02647 = 0.03225 -0.00458 0.00361 -0.00677 AFIX 43 H115 2 0.502257 0.878837 0.200990 11.00000 -1.20000 AFIX 0 C105 1 -0.101679 0.861361 0.017605 11.00000 0.02614 0.02342 = 0.03219 -0.00281 -0.00335 0.00225 AFIX 43 H105 2 -0.142759 0.867489 -0.005712 11.00000 -1.20000 AFIX 0 C39 1 1.048221 0.158110 0.161597 11.00000 0.02422 0.02303 = 0.02800 -0.00335 0.00662 -0.00373 C8 1 0.900516 0.499324 0.079085 11.00000 0.02105 0.01962 = 0.02797 -0.00376 0.00105 -0.00490 C29 1 0.669139 0.382211 0.046037 11.00000 0.02524 0.02094 = 0.03334 -0.00238 0.00247 -0.00397 AFIX 43 H29 2 0.666450 0.441649 0.050509 11.00000 -1.20000 AFIX 0 C38 1 0.972282 0.138344 0.133576 11.00000 0.02632 0.01643 = 0.03454 -0.00472 0.01177 -0.00416 AFIX 43 H38 2 0.987172 0.077315 0.128653 11.00000 -1.20000 AFIX 0 C130 1 0.162510 0.536313 0.130877 11.00000 0.02220 0.01730 = 0.02863 -0.00632 -0.00016 -0.00149 AFIX 43 H130 2 0.242126 0.505071 0.115048 11.00000 -1.20000 AFIX 0 C142 1 -0.317497 1.099943 0.237748 11.00000 0.01990 0.02434 = 0.03021 -0.00339 -0.00341 -0.00341 C17 1 0.182217 0.567236 0.247317 11.00000 0.02376 0.02880 = 0.03333 -0.00975 0.00218 0.00235 AFIX 23 H17A 2 0.130200 0.610586 0.229065 11.00000 -1.20000 H17B 2 0.234186 0.596928 0.261604 11.00000 -1.20000 AFIX 0 C141 1 -0.228191 1.056195 0.207698 11.00000 0.02213 0.01459 = 0.02808 -0.00123 0.00169 -0.00414 AFIX 43 H141 2 -0.179383 1.087552 0.190959 11.00000 -1.20000 AFIX 0 C113 1 0.242441 0.806184 0.233087 11.00000 0.02182 0.01830 = 0.02804 -0.00616 0.00401 -0.00286 AFIX 43 H113 2 0.202527 0.785622 0.255820 11.00000 -1.20000 AFIX 0 C10 1 0.701097 0.535086 0.122356 11.00000 0.02403 0.01425 = 0.02884 -0.00051 -0.00262 0.00025 AFIX 43 H10 2 0.699041 0.594940 0.117003 11.00000 -1.20000 AFIX 0 C41 1 1.114748 0.259735 0.200453 11.00000 0.02361 0.01919 = 0.03046 -0.00389 0.00551 -0.00171 AFIX 43 H41 2 1.110387 0.318429 0.206844 11.00000 -1.20000 AFIX 0 C118 1 0.493025 0.758549 0.326618 11.00000 0.02712 0.03079 = 0.03261 -0.00242 -0.00126 -0.00875 AFIX 23 H11A 2 0.545549 0.802257 0.325630 11.00000 -1.20000 H11B 2 0.557901 0.700558 0.318338 11.00000 -1.20000 AFIX 0 C131 1 0.086212 0.490458 0.151434 11.00000 0.02236 0.01607 = 0.03259 -0.00229 -0.00320 0.00012 AFIX 43 H131 2 0.111567 0.427580 0.149954 11.00000 -1.20000 AFIX 0 C40 1 1.039093 0.245855 0.171539 11.00000 0.02492 0.01888 = 0.02813 0.00207 0.00642 -0.00248 C16 1 0.493411 0.596501 0.164878 11.00000 0.02462 0.01842 = 0.02850 -0.00470 0.00248 -0.00168 AFIX 43 H16 2 0.499431 0.653803 0.157308 11.00000 -1.20000 AFIX 0 C42 1 1.195680 0.187948 0.219651 11.00000 0.02570 0.02866 = 0.03099 -0.00499 0.00667 -0.00340 C15 1 0.387371 0.589636 0.191494 11.00000 0.02206 0.02211 = 0.03104 -0.00650 0.00360 0.00332 AFIX 43 H15 2 0.322847 0.641323 0.202564 11.00000 -1.20000 AFIX 0 C12 1 0.581036 0.435376 0.159908 11.00000 0.02618 0.02017 = 0.02726 -0.00732 0.00095 -0.00101 C139 1 -0.276194 0.918620 0.228647 11.00000 0.01870 0.02154 = 0.03000 -0.00754 0.00207 -0.00741 C135 1 -0.259333 0.641255 0.222428 11.00000 0.02013 0.02806 = 0.03138 -0.00585 0.00242 -0.00884 AFIX 43 H135 2 -0.336628 0.675604 0.238206 11.00000 -1.20000 AFIX 0 C9 1 1.016048 0.426642 0.064967 11.00000 0.01857 0.02416 = 0.02501 -0.00168 0.00156 -0.00617 C132 1 -0.032810 0.537597 0.175374 11.00000 0.02220 0.02064 = 0.02794 -0.00292 -0.00051 -0.00430 C143 1 -0.392903 1.055653 0.262142 11.00000 0.02447 0.02406 = 0.03405 -0.00624 0.01041 -0.00740 AFIX 43 H143 2 -0.458702 1.087325 0.281591 11.00000 -1.20000 AFIX 0 C111 1 0.235315 0.846291 0.165402 11.00000 0.01808 0.01705 = 0.02497 -0.00705 0.00425 0.00043 C133 1 -0.122177 0.497088 0.198274 11.00000 0.02717 0.01845 = 0.03247 -0.00305 -0.00295 -0.00730 AFIX 43 H133 2 -0.105361 0.434574 0.197935 11.00000 -1.20000 AFIX 0 C112 1 0.176061 0.815364 0.199008 11.00000 0.01914 0.01422 = 0.03137 -0.00643 0.00368 -0.00143 C102 1 -0.362664 0.805567 0.088731 11.00000 0.01812 0.02340 = 0.04271 -0.01013 0.00125 -0.00173 AFIX 43 H102 2 -0.450358 0.795437 0.090521 11.00000 -1.20000 AFIX 0 C117 1 0.381462 0.787860 0.299916 11.00000 0.02601 0.03595 = 0.02969 -0.00175 0.00338 -0.00984 AFIX 23 H11C 2 0.343404 0.738464 0.295994 11.00000 -1.20000 H11D 2 0.305469 0.838265 0.311017 11.00000 -1.20000 AFIX 0 C31 1 0.592973 0.281251 0.011726 11.00000 0.02192 0.03118 = 0.03319 -0.00582 0.00291 -0.00623 AFIX 43 H31 2 0.544344 0.269316 -0.007945 11.00000 -1.20000 AFIX 0 C3 1 1.235344 0.368477 0.027893 11.00000 0.02323 0.03100 = 0.03837 -0.00377 0.00484 -0.00802 AFIX 43 H3 2 1.310041 0.376232 0.011064 11.00000 -1.20000 AFIX 0 C138 1 -0.259618 0.826257 0.226840 11.00000 0.02081 0.02123 = 0.03143 -0.00440 0.00111 -0.00698 AFIX 43 H138 2 -0.309422 0.801199 0.246133 11.00000 -1.20000 AFIX 0 C134 1 -0.232909 0.549374 0.220849 11.00000 0.03020 0.02330 = 0.03130 -0.00189 0.00306 -0.01051 AFIX 43 H134 2 -0.292786 0.522201 0.235714 11.00000 -1.20000 AFIX 0 C13 1 0.471809 0.429260 0.186359 11.00000 0.02833 0.01365 = 0.03299 -0.00434 0.00670 -0.00110 AFIX 43 H13 2 0.462701 0.372573 0.193772 11.00000 -1.20000 AFIX 0 C4 1 1.124716 0.443188 0.040507 11.00000 0.02286 0.02940 = 0.02646 -0.00041 0.00219 -0.00716 C120 1 0.533551 0.696853 0.394706 11.00000 0.02487 0.02972 = 0.03049 -0.00672 0.00227 -0.00694 AFIX 23 H12A 2 0.569280 0.634516 0.386125 11.00000 -1.20000 H12B 2 0.612741 0.721214 0.393587 11.00000 -1.20000 AFIX 0 C107 1 0.089543 0.865182 0.052393 11.00000 0.02220 0.02251 = 0.02898 -0.00269 0.00396 -0.00302 AFIX 43 H107 2 0.178250 0.873351 0.052005 11.00000 -1.20000 AFIX 0 C1 1 1.122018 0.274802 0.063965 11.00000 0.02493 0.01461 = 0.03376 -0.00576 0.00036 -0.00024 AFIX 43 H1 2 1.122364 0.216504 0.071962 11.00000 -1.20000 AFIX 0 C35 1 0.794164 0.082411 0.086867 11.00000 0.02627 0.01933 = 0.04265 -0.00772 0.00118 0.00053 AFIX 43 H35 2 0.838093 0.037867 0.104249 11.00000 -1.20000 AFIX 0 C103 1 -0.303189 0.826024 0.054515 11.00000 0.02643 0.02459 = 0.03404 -0.01128 -0.00236 0.00170 AFIX 43 H103 2 -0.350816 0.831968 0.032342 11.00000 -1.20000 AFIX 0 C14 1 0.376778 0.505216 0.201837 11.00000 0.02370 0.02711 = 0.02558 -0.00378 0.00117 -0.00036 C122 1 0.561434 0.636702 0.463180 11.00000 0.02085 0.02822 = 0.03229 -0.00226 -0.00025 -0.00524 AFIX 23 H12C 2 0.584286 0.574809 0.454360 11.00000 -1.20000 H12D 2 0.648958 0.651881 0.462831 11.00000 -1.20000 AFIX 0 C2 1 1.234609 0.285711 0.039868 11.00000 0.02104 0.02770 = 0.03817 -0.01069 0.00964 -0.00231 AFIX 43 H2 2 1.309778 0.235507 0.031997 11.00000 -1.20000 AFIX 0 C119 1 0.431504 0.750040 0.367566 11.00000 0.02785 0.03323 = 0.03497 -0.00543 -0.00001 -0.00471 AFIX 23 H11E 2 0.388483 0.810433 0.377919 11.00000 -1.20000 H11F 2 0.357238 0.721769 0.366994 11.00000 -1.20000 AFIX 0 C46 1 1.333551 0.281671 0.294073 11.00000 0.02649 0.02695 = 0.04234 -0.00020 -0.00097 -0.00545 AFIX 23 H46A 2 1.327251 0.342838 0.301202 11.00000 -1.20000 H46B 2 1.432361 0.249522 0.287578 11.00000 -1.20000 AFIX 0 C30 1 0.597048 0.365951 0.016622 11.00000 0.02648 0.02543 = 0.03380 0.00041 -0.00137 -0.00292 AFIX 43 H30 2 0.551946 0.412965 0.000427 11.00000 -1.20000 AFIX 0 C129 1 0.125958 0.629542 0.132538 11.00000 0.01895 0.02538 = 0.02978 -0.00433 0.00240 -0.00532 AFIX 43 H129 2 0.181268 0.660061 0.117738 11.00000 -1.20000 AFIX 0 C121 1 0.470285 0.698366 0.435669 11.00000 0.02301 0.03034 = 0.03505 -0.01100 0.00238 -0.00556 AFIX 23 H12E 2 0.383464 0.682335 0.436021 11.00000 -1.20000 H12F 2 0.445857 0.759854 0.445094 11.00000 -1.20000 AFIX 0 C106 1 0.024993 0.874509 0.018608 11.00000 0.03366 0.02510 = 0.02707 -0.00391 0.00592 -0.00377 AFIX 43 H106 2 0.070314 0.890411 -0.004283 11.00000 -1.20000 AFIX 0 C48 1 1.341448 0.241177 0.364697 11.00000 0.02627 0.02888 = 0.04185 -0.00233 -0.00022 -0.00901 AFIX 23 H48A 2 1.316032 0.304149 0.372249 11.00000 -1.20000 H48B 2 1.443295 0.219502 0.359755 11.00000 -1.20000 AFIX 0 C144 1 -0.372123 0.967508 0.258040 11.00000 0.02309 0.02492 = 0.03391 -0.00348 0.00700 -0.00725 AFIX 43 H144 2 -0.422489 0.937722 0.275092 11.00000 -1.20000 AFIX 0 C123 1 0.493435 0.642403 0.503902 11.00000 0.02572 0.02735 = 0.03168 -0.00764 0.00260 -0.00511 AFIX 23 H12G 2 0.473774 0.703987 0.512805 11.00000 -1.20000 H12H 2 0.403855 0.630054 0.503820 11.00000 -1.20000 AFIX 0 C101 1 -0.292199 0.799775 0.121131 11.00000 0.02306 0.01925 = 0.03560 -0.00699 0.00419 -0.00551 AFIX 43 H101 2 -0.334741 0.786250 0.144934 11.00000 -1.20000 AFIX 0 C154 1 -0.174170 1.083549 0.520927 11.00000 0.02171 0.02580 = 0.04056 -0.00851 0.00062 -0.00352 AFIX 23 H15A 2 -0.275269 1.093621 0.524417 11.00000 -1.20000 H15B 2 -0.130813 1.022202 0.511663 11.00000 -1.20000 AFIX 0 C7 1 0.895553 0.583362 0.066591 11.00000 0.03017 0.02233 = 0.03062 -0.00383 0.00261 -0.00649 AFIX 43 H7 2 0.817067 0.631661 0.074341 11.00000 -1.20000 AFIX 0 C33 1 0.652240 0.123966 0.034594 11.00000 0.02392 0.02953 = 0.04096 -0.01333 0.00306 -0.00431 AFIX 43 H33 2 0.603380 0.108032 0.015946 11.00000 -1.20000 AFIX 0 C148 1 -0.232931 1.249486 0.314984 11.00000 0.02969 0.02645 = 0.03790 -0.00626 0.00502 -0.00968 AFIX 23 H14A 2 -0.334756 1.267440 0.320175 11.00000 -1.20000 H14B 2 -0.202269 1.187284 0.306177 11.00000 -1.20000 AFIX 0 C47 1 1.278820 0.236095 0.328230 11.00000 0.02630 0.04004 = 0.03839 -0.00468 -0.00085 -0.00819 AFIX 23 H47A 2 1.177568 0.263259 0.332534 11.00000 -1.20000 H47B 2 1.296185 0.172806 0.322137 11.00000 -1.20000 AFIX 0 C126 1 0.586371 0.527002 0.602020 11.00000 0.02860 0.02853 = 0.03654 -0.00362 -0.00100 -0.00366 AFIX 23 H12I 2 0.676901 0.537854 0.602454 11.00000 -1.20000 H12J 2 0.603969 0.464818 0.594157 11.00000 -1.20000 AFIX 0 C125 1 0.506336 0.588387 0.572936 11.00000 0.02261 0.02689 = 0.03461 -0.00437 -0.00105 -0.00165 AFIX 23 H12K 2 0.487883 0.650381 0.581171 11.00000 -1.20000 H12L 2 0.416052 0.577121 0.572622 11.00000 -1.20000 AFIX 0 C127 1 0.511458 0.538797 0.642312 11.00000 0.02985 0.03567 = 0.03520 -0.00466 -0.00138 -0.00476 AFIX 23 H12M 2 0.491184 0.601562 0.649684 11.00000 -1.20000 H12N 2 0.422065 0.526400 0.641857 11.00000 -1.20000 AFIX 0 C151 1 -0.157359 1.201838 0.421605 11.00000 0.02559 0.02791 = 0.04302 -0.00236 -0.00119 -0.00749 AFIX 23 H15C 2 -0.055952 1.190400 0.418325 11.00000 -1.20000 H15D 2 -0.199318 1.263758 0.430309 11.00000 -1.20000 AFIX 0 C45 1 1.257699 0.286027 0.259337 11.00000 0.02779 0.02595 = 0.03871 -0.00340 -0.00394 -0.00367 AFIX 23 H45A 2 1.159505 0.320733 0.264889 11.00000 -1.20000 H45B 2 1.298804 0.315631 0.238033 11.00000 -1.20000 AFIX 0 C44 1 1.133110 0.087460 0.182098 11.00000 0.03182 0.02108 = 0.03720 -0.00345 0.00160 0.00097 AFIX 43 H44 2 1.140070 0.028279 0.175773 11.00000 -1.20000 AFIX 0 C25 1 0.000217 0.360871 0.489090 11.00000 0.02726 0.03175 = 0.03649 -0.00822 0.00425 -0.01020 AFIX 23 H25A 2 0.088807 0.374620 0.488956 11.00000 -1.20000 H25B 2 0.021243 0.299834 0.479406 11.00000 -1.20000 AFIX 0 C24 1 -0.089304 0.425206 0.462033 11.00000 0.02669 0.03090 = 0.03886 -0.00611 0.00716 -0.00933 AFIX 23 H24A 2 -0.113026 0.486069 0.472117 11.00000 -1.20000 H24B 2 -0.176535 0.410146 0.461388 11.00000 -1.20000 AFIX 0 C34 1 0.714943 0.062324 0.060491 11.00000 0.03817 0.02052 = 0.05023 -0.00748 0.00177 -0.00724 AFIX 43 H34 2 0.704544 0.004492 0.060601 11.00000 -1.20000 AFIX 0 C153 1 -0.142864 1.148008 0.490433 11.00000 0.02235 0.02716 = 0.04544 -0.00556 -0.00109 -0.00446 AFIX 23 H15E 2 -0.186646 1.209399 0.499598 11.00000 -1.20000 H15F 2 -0.041812 1.138147 0.486980 11.00000 -1.20000 AFIX 0 C5 1 1.118364 0.531779 0.030053 11.00000 0.02648 0.02664 = 0.03262 0.00116 0.00085 -0.00995 AFIX 43 H5 2 1.192605 0.544047 0.014528 11.00000 -1.20000 AFIX 0 C149 1 -0.170056 1.253985 0.351742 11.00000 0.03106 0.03079 = 0.04431 -0.00713 0.00343 -0.00857 AFIX 23 H14C 2 -0.202692 1.315875 0.360940 11.00000 -1.20000 H14D 2 -0.068345 1.237517 0.346440 11.00000 -1.20000 AFIX 0 C124 1 0.577772 0.579481 0.532272 11.00000 0.02378 0.02756 = 0.03273 -0.00780 -0.00065 -0.00366 AFIX 23 H12O 2 0.667840 0.591172 0.532351 11.00000 -1.20000 H12P 2 0.596152 0.517660 0.523816 11.00000 -1.20000 AFIX 0 C152 1 -0.191992 1.139750 0.452236 11.00000 0.02516 0.02898 = 0.03888 -0.00866 0.00138 -0.00718 AFIX 23 H15G 2 -0.293437 1.151390 0.455563 11.00000 -1.20000 H15H 2 -0.150434 1.077868 0.443447 11.00000 -1.20000 AFIX 0 C51 1 1.316804 0.134896 0.465956 11.00000 0.02650 0.02884 = 0.03870 -0.00573 -0.00162 -0.00657 AFIX 23 H51A 2 1.359540 0.073047 0.457240 11.00000 -1.20000 H51B 2 1.215540 0.145640 0.469213 11.00000 -1.20000 AFIX 0 C53 1 1.332822 0.078937 0.533868 11.00000 0.02920 0.02560 = 0.03684 -0.00545 -0.00022 -0.00835 AFIX 23 H53A 2 1.381117 0.017913 0.524871 11.00000 -1.20000 H53B 2 1.232399 0.086577 0.535748 11.00000 -1.20000 AFIX 0 C145 1 -0.248498 1.232904 0.226894 11.00000 0.03535 0.02244 = 0.03431 -0.00461 0.00783 -0.01152 AFIX 23 H14E 2 -0.270077 1.245715 0.200144 11.00000 -1.20000 H14F 2 -0.151016 1.195946 0.226809 11.00000 -1.20000 AFIX 0 C147 1 -0.193400 1.308963 0.283136 11.00000 0.03932 0.03036 = 0.04162 -0.01049 0.01186 -0.01349 AFIX 23 H14G 2 -0.209711 1.368849 0.293586 11.00000 -1.20000 H14H 2 -0.093212 1.284876 0.275409 11.00000 -1.20000 AFIX 0 C49 1 1.296587 0.188132 0.397549 11.00000 0.02618 0.02993 = 0.03779 -0.00306 -0.00079 -0.00565 AFIX 23 H49A 2 1.194397 0.206833 0.401122 11.00000 -1.20000 H49B 2 1.327818 0.124646 0.390548 11.00000 -1.20000 AFIX 0 C19 1 -0.010590 0.606162 0.300289 11.00000 0.02692 0.03464 = 0.03292 -0.00428 0.00515 0.00185 AFIX 23 H19A 2 0.046691 0.633697 0.313649 11.00000 -1.20000 H19B 2 -0.068578 0.652679 0.284316 11.00000 -1.20000 AFIX 0 C6 1 1.004790 0.599589 0.042423 11.00000 0.03254 0.02216 = 0.03785 -0.00381 0.00334 -0.00693 AFIX 43 H6 2 0.999368 0.658776 0.034585 11.00000 -1.20000 AFIX 0 C21 1 -0.026284 0.499223 0.356052 11.00000 0.03079 0.03521 = 0.03511 -0.00927 0.00968 -0.00726 AFIX 23 H21A 2 -0.002794 0.441657 0.342920 11.00000 -1.20000 H21B 2 0.061508 0.510372 0.360303 11.00000 -1.20000 AFIX 0 C22 1 -0.104458 0.491519 0.394673 11.00000 0.02354 0.03747 = 0.03878 -0.00992 0.00594 -0.00693 AFIX 23 H22A 2 -0.135150 0.550379 0.406935 11.00000 -1.20000 H22B 2 -0.188034 0.474824 0.390616 11.00000 -1.20000 AFIX 0 C43 1 1.205123 0.100520 0.210435 11.00000 0.03212 0.02130 = 0.03896 -0.00008 0.00045 0.00766 AFIX 43 H43 2 1.260765 0.051511 0.223755 11.00000 -1.20000 AFIX 0 C26 1 -0.065605 0.363393 0.530274 11.00000 0.02798 0.03078 = 0.04032 -0.00992 0.00295 -0.00703 AFIX 23 H26A 2 -0.087415 0.424450 0.540003 11.00000 -1.20000 H26B 2 -0.153569 0.348780 0.530574 11.00000 -1.20000 AFIX 0 C146 1 -0.270520 1.318488 0.247628 11.00000 0.04234 0.02250 = 0.03388 -0.00151 0.00682 -0.01149 AFIX 23 H14I 2 -0.370556 1.344310 0.255139 11.00000 -1.20000 H14J 2 -0.241132 1.360939 0.229776 11.00000 -1.20000 AFIX 0 C23 1 -0.020447 0.424230 0.421413 11.00000 0.03088 0.03333 = 0.03797 -0.00550 0.00505 -0.01216 AFIX 23 H23A 2 0.069542 0.435549 0.422305 11.00000 -1.20000 H23B 2 -0.001746 0.364187 0.410872 11.00000 -1.20000 AFIX 0 C155 1 -0.124487 1.091115 0.559420 11.00000 0.03133 0.02564 = 0.04507 -0.00497 -0.00350 -0.00353 AFIX 23 H15I 2 -0.023326 1.080812 0.556078 11.00000 -1.20000 H15J 2 -0.167895 1.152325 0.568838 11.00000 -1.20000 AFIX 0 C52 1 1.364945 0.143579 0.504447 11.00000 0.02776 0.03075 = 0.04073 -0.01055 0.00192 -0.00767 AFIX 23 H52A 2 1.465950 0.133988 0.501332 11.00000 -1.20000 H52B 2 1.320210 0.204770 0.513740 11.00000 -1.20000 AFIX 0 C50 1 1.349874 0.197062 0.435100 11.00000 0.02783 0.02734 = 0.04018 -0.00628 0.00440 -0.00566 AFIX 23 H50A 2 1.309271 0.259002 0.443900 11.00000 -1.20000 H50B 2 1.451295 0.185147 0.431057 11.00000 -1.20000 AFIX 0 C150 1 -0.206720 1.192882 0.383017 11.00000 0.02637 0.03075 = 0.04352 -0.00535 0.00357 -0.00655 AFIX 23 H15K 2 -0.166202 1.130637 0.374601 11.00000 -1.20000 H15L 2 -0.308324 1.205361 0.386260 11.00000 -1.20000 AFIX 0 C55 1 1.342782 0.020043 0.601919 11.00000 0.04607 0.03837 = 0.04227 -0.00871 0.00532 -0.00952 AFIX 23 H55A 2 1.242316 0.027644 0.604386 11.00000 -1.20000 H55B 2 1.390567 -0.040139 0.591891 11.00000 -1.20000 AFIX 0 C156 1 -0.156994 1.026377 0.589138 11.00000 0.04330 0.03864 = 0.04138 -0.00747 0.00109 -0.00969 AFIX 137 H15M 2 -0.114463 0.965533 0.580065 11.00000 -1.50000 H15N 2 -0.257287 1.038073 0.593610 11.00000 -1.50000 H15O 2 -0.120277 1.033612 0.612977 11.00000 -1.50000 AFIX 0 C54 1 1.372847 0.087861 0.573478 11.00000 0.03552 0.03308 = 0.03929 -0.00914 -0.00089 -0.00895 AFIX 23 H54A 2 1.472786 0.081757 0.571684 11.00000 -1.20000 H54B 2 1.322225 0.148087 0.583014 11.00000 -1.20000 AFIX 0 C20 1 -0.104457 0.572163 0.329888 11.00000 0.02626 0.04598 = 0.03692 -0.00958 0.00747 -0.00415 AFIX 23 H20A 2 -0.162440 0.622607 0.345668 11.00000 -1.20000 H20B 2 -0.166893 0.549141 0.316429 11.00000 -1.20000 AFIX 0 C128 1 0.590271 0.480428 0.672218 11.00000 0.05058 0.04806 = 0.04148 0.00030 -0.00907 -0.01357 AFIX 137 H12Q 2 0.612014 0.418047 0.665107 11.00000 -1.50000 H12R 2 0.534028 0.490193 0.696829 11.00000 -1.50000 H12S 2 0.676178 0.494972 0.674222 11.00000 -1.50000 AFIX 0 C27 1 0.026120 0.299556 0.556654 11.00000 0.03234 0.03444 = 0.04560 -0.00437 -0.00038 -0.00642 AFIX 23 H27A 2 0.113384 0.314894 0.556673 11.00000 -1.20000 H27B 2 0.049374 0.238681 0.546614 11.00000 -1.20000 AFIX 0 C28 1 -0.039219 0.300421 0.597293 11.00000 0.05053 0.05138 = 0.03631 -0.00195 -0.00060 -0.01728 AFIX 137 H28A 2 -0.120478 0.279273 0.597898 11.00000 -1.50000 H28B 2 -0.067205 0.361097 0.607022 11.00000 -1.50000 H28C 2 0.027756 0.261454 0.613249 11.00000 -1.50000 AFIX 0 C56 1 1.386942 0.026399 0.640937 11.00000 0.06306 0.06748 = 0.03861 -0.00311 -0.00451 -0.01183 AFIX 137 H56A 2 1.486176 0.019524 0.638802 11.00000 -1.50000 H56B 2 1.367473 -0.020648 0.657532 11.00000 -1.50000 H56C 2 1.335861 0.084450 0.651822 11.00000 -1.50000 AFIX 0 C400 1 0.411592 0.144263 0.123784 11.00000 0.04524 0.07752 = 0.05109 0.00549 -0.00322 -0.02035 AFIX 23 H40C 2 0.423866 0.133217 0.096034 11.00000 -1.20000 H40D 2 0.314059 0.150203 0.132840 11.00000 -1.20000 AFIX 0 C401 1 0.964877 0.953128 0.287885 11.00000 0.04016 0.06706 = 0.05446 -0.00196 -0.00361 0.00916 AFIX 23 H40A 2 0.866383 0.988206 0.288187 11.00000 -1.20000 H40B 2 0.998141 0.932373 0.261529 11.00000 -1.20000 AFIX 0 HKLF 4 REM njz_pe_41_a.res in P-1 REM wR2 = 0.1923, GooF = S = 1.025, Restrained GooF = 1.025 for all data REM R1 = 0.0720 for 12133 Fo > 4sig(Fo) and 0.1346 for all 20438 data REM 1301 parameters refined using 0 restraints END WGHT 0.0768 4.7947 REM Highest difference peak 1.764, deepest hole -1.181, 1-sigma level 0.084 Q1 1 0.5158 0.1260 0.1592 11.00000 0.05 1.76 Q2 1 0.3835 0.3161 0.1190 11.00000 0.05 1.72 Q3 1 0.4226 0.0614 0.0007 11.00000 0.05 1.11 Q4 1 0.4645 0.2381 0.1393 11.00000 0.05 0.69 Q5 1 1.0958 1.0784 0.2996 11.00000 0.05 0.51 Q6 1 0.8529 0.3553 0.1405 11.00000 0.05 0.44 Q7 1 0.8446 0.4057 0.1007 11.00000 0.05 0.38 Q8 1 -0.0759 0.7403 0.1710 11.00000 0.05 0.38 Q9 1 0.8033 0.2776 0.1353 11.00000 0.05 0.37 Q10 1 -0.0559 0.7479 0.1468 11.00000 0.05 0.37 Q11 1 -0.0446 0.8785 0.1470 11.00000 0.05 0.36 Q12 1 0.8184 0.3230 0.0765 11.00000 0.05 0.35 Q13 1 0.8520 0.2567 0.1062 11.00000 0.05 0.35 Q14 1 0.4054 0.5823 0.0990 11.00000 0.05 0.35 Q15 1 -0.0596 0.8766 0.1781 11.00000 0.05 0.35 Q16 1 -0.0168 0.8619 0.1560 11.00000 0.05 0.34 Q17 1 0.2419 0.0074 0.0817 11.00000 0.05 0.32 ; _shelx_res_checksum 82448 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.445 _oxdiff_exptl_absorpt_empirical_full_min 0.711 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe2 Fe -0.05440(6) 0.80558(4) 0.16261(2) 0.02220(16) Uani 1 1 d . . . . . Fe1 Fe 0.84146(6) 0.33520(4) 0.11496(2) 0.02319(17) Uani 1 1 d . . . . . Cl3 Cl 0.97945(15) 0.86138(12) 0.31825(5) 0.0755(5) Uani 1 1 d . . . . . Cl4 Cl 1.06019(17) 1.02176(12) 0.30113(5) 0.0752(5) Uani 1 1 d . . . . . Cl1 Cl 0.52084(16) 0.05024(15) 0.14728(5) 0.0850(6) Uani 1 1 d . . . . . Cl2 Cl 0.4445(2) 0.24267(15) 0.13144(6) 0.1031(8) Uani 1 1 d . . . . . O102 O 0.4393(3) 0.8144(2) 0.26407(8) 0.0275(7) Uani 1 1 d . . . . . O103 O -0.1279(3) 0.92884(19) 0.17143(8) 0.0243(7) Uani 1 1 d . . . . . O101 O 0.0624(3) 0.79156(19) 0.20144(8) 0.0236(7) Uani 1 1 d . . . . . O200 O 0.5738(3) 0.6173(2) 0.05591(9) 0.0318(8) Uani 1 1 d . . . . . O104 O -0.3391(3) 1.18623(19) 0.24647(9) 0.0291(7) Uani 1 1 d . . . . . O1 O 0.6723(3) 0.36196(19) 0.14707(9) 0.0296(7) Uani 1 1 d . . . . . O2 O 0.2754(3) 0.4915(2) 0.22739(9) 0.0305(8) Uani 1 1 d . . . . . O3 O 0.9605(3) 0.31656(19) 0.15515(8) 0.0270(7) Uani 1 1 d . . . . . O4 O 1.2680(3) 0.1966(2) 0.24891(9) 0.0331(8) Uani 1 1 d . . . . . O202 O 0.3859(3) 0.6992(2) 0.08701(9) 0.0370(8) Uani 1 1 d . . . . . O201 O 0.4009(3) 0.5645(2) 0.07153(9) 0.0385(8) Uani 1 1 d . . . . . N2 N 0.8031(3) 0.4732(2) 0.10491(10) 0.0217(8) Uani 1 1 d . . . . . N102 N 0.0706(3) 0.8357(2) 0.12322(10) 0.0226(8) Uani 1 1 d . . . . . N101 N -0.1685(3) 0.8123(2) 0.12031(10) 0.0219(8) Uani 1 1 d . . . . . N4 N 0.8837(3) 0.1958(2) 0.11380(10) 0.0251(8) Uani 1 1 d . . . . . N3 N 0.7405(3) 0.3180(2) 0.06769(10) 0.0242(8) Uani 1 1 d . . . . . O301 O 0.2006(4) 0.0426(3) 0.07875(11) 0.0555(12) Uani 1 1 d . . . . . N104 N -0.1814(3) 0.7734(2) 0.20075(10) 0.0219(8) Uani 1 1 d . . . . . N103 N 0.0148(3) 0.6760(2) 0.15455(10) 0.0229(8) Uani 1 1 d . . . . . N1 N 1.0152(3) 0.3428(2) 0.07598(10) 0.0239(8) Uani 1 1 d . . . . . N200 N 0.4519(4) 0.6268(3) 0.07160(10) 0.0289(9) Uani 1 1 d . . . . . O302 O 0.3678(4) -0.0639(3) 0.06051(12) 0.0592(11) Uani 1 1 d . . . . . O300 O 0.3623(4) 0.0694(3) 0.03914(14) 0.0706(13) Uani 1 1 d . . . . . C114 C 0.3642(4) 0.8269(3) 0.23335(12) 0.0243(10) Uani 1 1 d . . . . . C32 C 0.6604(4) 0.2118(3) 0.03567(13) 0.0268(10) Uani 1 1 d . . . . . C109 C -0.1065(4) 0.8313(3) 0.08586(12) 0.0236(10) Uani 1 1 d . . . . . N300 N 0.3033(5) 0.0181(3) 0.06179(17) 0.0550(14) Uani 1 1 d . . . . . C18 C 0.0844(4) 0.5326(3) 0.27447(12) 0.0281(11) Uani 1 1 d . . . . . H18A H 0.138459 0.484117 0.290409 0.034 Uiso 1 1 calc R U . . . H18B H 0.027562 0.507743 0.259645 0.034 Uiso 1 1 calc R U . . . C116 C 0.3587(4) 0.8703(3) 0.16750(13) 0.0251(10) Uani 1 1 d . . . . . H116 H 0.398457 0.893098 0.145317 0.030 Uiso 1 1 calc R U . . . C108 C 0.0250(4) 0.8443(3) 0.08592(12) 0.0231(10) Uani 1 1 d . . . . . C137 C -0.0612(4) 0.6299(3) 0.17653(12) 0.0211(9) Uani 1 1 d . . . . . C11 C 0.5930(4) 0.5210(3) 0.14861(12) 0.0225(10) Uani 1 1 d . . . . . C136 C -0.1742(4) 0.6824(3) 0.20128(12) 0.0220(10) Uani 1 1 d . . . . . C104 C -0.1709(4) 0.8384(3) 0.05194(12) 0.0255(10) Uani 1 1 d . . . . . C140 C -0.2092(4) 0.9657(3) 0.20177(12) 0.0217(9) Uani 1 1 d . . . . . C36 C 0.8091(4) 0.1660(3) 0.08790(12) 0.0246(10) Uani 1 1 d . . . . . C37 C 0.7365(4) 0.2329(3) 0.06298(12) 0.0247(10) Uani 1 1 d . . . . . C110 C 0.1833(4) 0.8543(3) 0.12911(12) 0.0236(10) Uani 1 1 d . . . . . H110 H 0.233000 0.874305 0.108092 0.028 Uiso 1 1 calc R U . . . C115 C 0.4209(4) 0.8616(3) 0.20033(12) 0.0265(10) Uani 1 1 d . . . . . H115 H 0.502257 0.878837 0.200990 0.032 Uiso 1 1 calc R U . . . C105 C -0.1017(4) 0.8614(3) 0.01760(13) 0.0293(11) Uani 1 1 d . . . . . H105 H -0.142759 0.867489 -0.005712 0.035 Uiso 1 1 calc R U . . . C39 C 1.0482(4) 0.1581(3) 0.16160(12) 0.0264(10) Uani 1 1 d . . . . . C8 C 0.9005(4) 0.4993(3) 0.07909(12) 0.0233(10) Uani 1 1 d . . . . . C29 C 0.6691(4) 0.3822(3) 0.04604(12) 0.0275(10) Uani 1 1 d . . . . . H29 H 0.666450 0.441649 0.050509 0.033 Uiso 1 1 calc R U . . . C38 C 0.9723(4) 0.1383(3) 0.13358(13) 0.0272(11) Uani 1 1 d . . . . . H38 H 0.987172 0.077315 0.128653 0.033 Uiso 1 1 calc R U . . . C130 C 0.1625(4) 0.5363(3) 0.13088(12) 0.0237(10) Uani 1 1 d . . . . . H130 H 0.242126 0.505071 0.115048 0.028 Uiso 1 1 calc R U . . . C142 C -0.3175(4) 1.0999(3) 0.23775(12) 0.0254(10) Uani 1 1 d . . . . . C17 C 0.1822(4) 0.5672(3) 0.24732(13) 0.0310(11) Uani 1 1 d . . . . . H17A H 0.130200 0.610586 0.229065 0.037 Uiso 1 1 calc R U . . . H17B H 0.234186 0.596928 0.261604 0.037 Uiso 1 1 calc R U . . . C141 C -0.2282(4) 1.0562(3) 0.20770(12) 0.0222(10) Uani 1 1 d . . . . . H141 H -0.179383 1.087552 0.190959 0.027 Uiso 1 1 calc R U . . . C113 C 0.2424(4) 0.8062(3) 0.23309(12) 0.0237(10) Uani 1 1 d . . . . . H113 H 0.202527 0.785622 0.255820 0.028 Uiso 1 1 calc R U . . . C10 C 0.7011(4) 0.5351(3) 0.12236(12) 0.0237(10) Uani 1 1 d . . . . . H10 H 0.699041 0.594940 0.117003 0.028 Uiso 1 1 calc R U . . . C41 C 1.1147(4) 0.2597(3) 0.20045(12) 0.0259(10) Uani 1 1 d . . . . . H41 H 1.110387 0.318429 0.206844 0.031 Uiso 1 1 calc R U . . . C118 C 0.4930(4) 0.7585(3) 0.32662(12) 0.0302(11) Uani 1 1 d . . . . . H11A H 0.545549 0.802257 0.325630 0.036 Uiso 1 1 calc R U . . . H11B H 0.557901 0.700558 0.318338 0.036 Uiso 1 1 calc R U . . . C131 C 0.0862(4) 0.4905(3) 0.15143(12) 0.0249(10) Uani 1 1 d . . . . . H131 H 0.111567 0.427580 0.149954 0.030 Uiso 1 1 calc R U . . . C40 C 1.0391(4) 0.2459(3) 0.17154(12) 0.0256(10) Uani 1 1 d . . . . . C16 C 0.4934(4) 0.5965(3) 0.16488(12) 0.0251(10) Uani 1 1 d . . . . . H16 H 0.499431 0.653803 0.157308 0.030 Uiso 1 1 calc R U . . . C42 C 1.1957(4) 0.1879(3) 0.21965(13) 0.0300(11) Uani 1 1 d . . . . . C15 C 0.3874(4) 0.5896(3) 0.19149(12) 0.0275(10) Uani 1 1 d . . . . . H15 H 0.322847 0.641323 0.202564 0.033 Uiso 1 1 calc R U . . . C12 C 0.5810(4) 0.4354(3) 0.15991(12) 0.0259(10) Uani 1 1 d . . . . . C139 C -0.2762(4) 0.9186(3) 0.22865(12) 0.0232(10) Uani 1 1 d . . . . . C135 C -0.2593(4) 0.6413(3) 0.22243(12) 0.0263(10) Uani 1 1 d . . . . . H135 H -0.336628 0.675604 0.238206 0.032 Uiso 1 1 calc R U . . . C9 C 1.0160(4) 0.4266(3) 0.06497(12) 0.0228(10) Uani 1 1 d . . . . . C132 C -0.0328(4) 0.5376(3) 0.17537(12) 0.0241(10) Uani 1 1 d . . . . . C143 C -0.3929(4) 1.0557(3) 0.26214(13) 0.0283(11) Uani 1 1 d . . . . . H143 H -0.458702 1.087325 0.281591 0.034 Uiso 1 1 calc R U . . . C111 C 0.2353(4) 0.8463(3) 0.16540(12) 0.0215(10) Uani 1 1 d . . . . . C133 C -0.1222(4) 0.4971(3) 0.19827(12) 0.0258(10) Uani 1 1 d . . . . . H133 H -0.105361 0.434574 0.197935 0.031 Uiso 1 1 calc R U . . . C112 C 0.1761(4) 0.8154(3) 0.19901(12) 0.0226(10) Uani 1 1 d . . . . . C102 C -0.3627(4) 0.8056(3) 0.08873(13) 0.0291(11) Uani 1 1 d . . . . . H102 H -0.450358 0.795437 0.090521 0.035 Uiso 1 1 calc R U . . . C117 C 0.3815(4) 0.7879(3) 0.29992(12) 0.0308(11) Uani 1 1 d . . . . . H11C H 0.343404 0.738464 0.295994 0.037 Uiso 1 1 calc R U . . . H11D H 0.305469 0.838265 0.311017 0.037 Uiso 1 1 calc R U . . . C31 C 0.5930(4) 0.2813(3) 0.01173(13) 0.0294(11) Uani 1 1 d . . . . . H31 H 0.544344 0.269316 -0.007945 0.035 Uiso 1 1 calc R U . . . C3 C 1.2353(4) 0.3685(3) 0.02789(13) 0.0313(11) Uani 1 1 d . . . . . H3 H 1.310041 0.376232 0.011064 0.038 Uiso 1 1 calc R U . . . C138 C -0.2596(4) 0.8263(3) 0.22684(12) 0.0245(10) Uani 1 1 d . . . . . H138 H -0.309422 0.801199 0.246133 0.029 Uiso 1 1 calc R U . . . C134 C -0.2329(4) 0.5494(3) 0.22085(13) 0.0281(10) Uani 1 1 d . . . . . H134 H -0.292786 0.522201 0.235714 0.034 Uiso 1 1 calc R U . . . C13 C 0.4718(4) 0.4293(3) 0.18636(12) 0.0267(10) Uani 1 1 d . . . . . H13 H 0.462701 0.372573 0.193772 0.032 Uiso 1 1 calc R U . . . C4 C 1.1247(4) 0.4432(3) 0.04051(12) 0.0267(10) Uani 1 1 d . . . . . C120 C 0.5336(4) 0.6969(3) 0.39471(12) 0.0288(11) Uani 1 1 d . . . . . H12A H 0.569280 0.634516 0.386125 0.035 Uiso 1 1 calc R U . . . H12B H 0.612741 0.721214 0.393587 0.035 Uiso 1 1 calc R U . . . C107 C 0.0895(4) 0.8652(3) 0.05239(12) 0.0258(10) Uani 1 1 d . . . . . H107 H 0.178250 0.873351 0.052005 0.031 Uiso 1 1 calc R U . . . C1 C 1.1220(4) 0.2748(3) 0.06396(12) 0.0257(10) Uani 1 1 d . . . . . H1 H 1.122364 0.216504 0.071962 0.031 Uiso 1 1 calc R U . . . C35 C 0.7942(4) 0.0824(3) 0.08687(14) 0.0311(11) Uani 1 1 d . . . . . H35 H 0.838093 0.037867 0.104249 0.037 Uiso 1 1 calc R U . . . C103 C -0.3032(4) 0.8260(3) 0.05452(13) 0.0301(11) Uani 1 1 d . . . . . H103 H -0.350816 0.831968 0.032342 0.036 Uiso 1 1 calc R U . . . C14 C 0.3768(4) 0.5052(3) 0.20184(12) 0.0272(10) Uani 1 1 d . . . . . C122 C 0.5614(4) 0.6367(3) 0.46318(12) 0.0277(10) Uani 1 1 d . . . . . H12C H 0.584286 0.574809 0.454360 0.033 Uiso 1 1 calc R U . . . H12D H 0.648958 0.651881 0.462831 0.033 Uiso 1 1 calc R U . . . C2 C 1.2346(4) 0.2857(3) 0.03987(13) 0.0307(11) Uani 1 1 d . . . . . H2 H 1.309778 0.235507 0.031997 0.037 Uiso 1 1 calc R U . . . C119 C 0.4315(4) 0.7500(3) 0.36757(13) 0.0331(11) Uani 1 1 d . . . . . H11E H 0.388483 0.810433 0.377919 0.040 Uiso 1 1 calc R U . . . H11F H 0.357238 0.721769 0.366994 0.040 Uiso 1 1 calc R U . . . C46 C 1.3336(4) 0.2817(3) 0.29407(13) 0.0327(11) Uani 1 1 d . . . . . H46A H 1.327251 0.342838 0.301202 0.039 Uiso 1 1 calc R U . . . H46B H 1.432361 0.249522 0.287578 0.039 Uiso 1 1 calc R U . . . C30 C 0.5970(4) 0.3660(3) 0.01662(13) 0.0298(11) Uani 1 1 d . . . . . H30 H 0.551946 0.412965 0.000427 0.036 Uiso 1 1 calc R U . . . C129 C 0.1260(4) 0.6295(3) 0.13254(12) 0.0252(10) Uani 1 1 d . . . . . H129 H 0.181268 0.660061 0.117738 0.030 Uiso 1 1 calc R U . . . C121 C 0.4703(4) 0.6984(3) 0.43567(12) 0.0301(11) Uani 1 1 d . . . . . H12E H 0.383464 0.682335 0.436021 0.036 Uiso 1 1 calc R U . . . H12F H 0.445857 0.759854 0.445094 0.036 Uiso 1 1 calc R U . . . C106 C 0.0250(5) 0.8745(3) 0.01861(13) 0.0303(11) Uani 1 1 d . . . . . H106 H 0.070314 0.890411 -0.004283 0.036 Uiso 1 1 calc R U . . . C48 C 1.3414(4) 0.2412(3) 0.36470(13) 0.0323(11) Uani 1 1 d . . . . . H48A H 1.316032 0.304149 0.372249 0.039 Uiso 1 1 calc R U . . . H48B H 1.443295 0.219502 0.359755 0.039 Uiso 1 1 calc R U . . . C144 C -0.3721(4) 0.9675(3) 0.25804(13) 0.0279(11) Uani 1 1 d . . . . . H144 H -0.422489 0.937722 0.275092 0.033 Uiso 1 1 calc R U . . . C123 C 0.4934(4) 0.6424(3) 0.50390(12) 0.0290(11) Uani 1 1 d . . . . . H12G H 0.473774 0.703987 0.512805 0.035 Uiso 1 1 calc R U . . . H12H H 0.403855 0.630054 0.503820 0.035 Uiso 1 1 calc R U . . . C101 C -0.2922(4) 0.7998(3) 0.12113(13) 0.0265(10) Uani 1 1 d . . . . . H101 H -0.334741 0.786250 0.144934 0.032 Uiso 1 1 calc R U . . . C154 C -0.1742(4) 1.0835(3) 0.52093(13) 0.0302(11) Uani 1 1 d . . . . . H15A H -0.275269 1.093621 0.524417 0.036 Uiso 1 1 calc R U . . . H15B H -0.130813 1.022202 0.511663 0.036 Uiso 1 1 calc R U . . . C7 C 0.8956(4) 0.5834(3) 0.06659(12) 0.0283(11) Uani 1 1 d . . . . . H7 H 0.817067 0.631661 0.074341 0.034 Uiso 1 1 calc R U . . . C33 C 0.6522(4) 0.1240(3) 0.03459(14) 0.0323(11) Uani 1 1 d . . . . . H33 H 0.603380 0.108032 0.015946 0.039 Uiso 1 1 calc R U . . . C148 C -0.2329(5) 1.2495(3) 0.31498(13) 0.0315(11) Uani 1 1 d . . . . . H14A H -0.334756 1.267440 0.320175 0.038 Uiso 1 1 calc R U . . . H14B H -0.202269 1.187284 0.306177 0.038 Uiso 1 1 calc R U . . . C47 C 1.2788(5) 0.2361(3) 0.32823(13) 0.0353(12) Uani 1 1 d . . . . . H47A H 1.177568 0.263259 0.332534 0.042 Uiso 1 1 calc R U . . . H47B H 1.296185 0.172806 0.322137 0.042 Uiso 1 1 calc R U . . . C126 C 0.5864(4) 0.5270(3) 0.60202(13) 0.0324(11) Uani 1 1 d . . . . . H12I H 0.676901 0.537854 0.602454 0.039 Uiso 1 1 calc R U . . . H12J H 0.603969 0.464818 0.594157 0.039 Uiso 1 1 calc R U . . . C125 C 0.5063(4) 0.5884(3) 0.57294(12) 0.0293(11) Uani 1 1 d . . . . . H12K H 0.487883 0.650381 0.581171 0.035 Uiso 1 1 calc R U . . . H12L H 0.416052 0.577121 0.572622 0.035 Uiso 1 1 calc R U . . . C127 C 0.5115(5) 0.5388(3) 0.64231(13) 0.0347(12) Uani 1 1 d . . . . . H12M H 0.491184 0.601562 0.649684 0.042 Uiso 1 1 calc R U . . . H12N H 0.422065 0.526400 0.641857 0.042 Uiso 1 1 calc R U . . . C151 C -0.1574(5) 1.2018(3) 0.42160(13) 0.0324(11) Uani 1 1 d . . . . . H15C H -0.055952 1.190400 0.418325 0.039 Uiso 1 1 calc R U . . . H15D H -0.199318 1.263758 0.430309 0.039 Uiso 1 1 calc R U . . . C45 C 1.2577(5) 0.2860(3) 0.25934(13) 0.0316(11) Uani 1 1 d . . . . . H45A H 1.159505 0.320733 0.264889 0.038 Uiso 1 1 calc R U . . . H45B H 1.298804 0.315631 0.238033 0.038 Uiso 1 1 calc R U . . . C44 C 1.1331(4) 0.0875(3) 0.18210(13) 0.0323(11) Uani 1 1 d . . . . . H44 H 1.140070 0.028279 0.175773 0.039 Uiso 1 1 calc R U . . . C25 C 0.0002(4) 0.3609(3) 0.48909(13) 0.0318(11) Uani 1 1 d . . . . . H25A H 0.088807 0.374620 0.488956 0.038 Uiso 1 1 calc R U . . . H25B H 0.021243 0.299834 0.479406 0.038 Uiso 1 1 calc R U . . . C24 C -0.0893(4) 0.4252(3) 0.46203(13) 0.0326(11) Uani 1 1 d . . . . . H24A H -0.113026 0.486069 0.472117 0.039 Uiso 1 1 calc R U . . . H24B H -0.176535 0.410146 0.461388 0.039 Uiso 1 1 calc R U . . . C34 C 0.7149(5) 0.0623(3) 0.06049(14) 0.0369(12) Uani 1 1 d . . . . . H34 H 0.704544 0.004492 0.060601 0.044 Uiso 1 1 calc R U . . . C153 C -0.1429(4) 1.1480(3) 0.49043(13) 0.0323(11) Uani 1 1 d . . . . . H15E H -0.186646 1.209399 0.499598 0.039 Uiso 1 1 calc R U . . . H15F H -0.041812 1.138147 0.486980 0.039 Uiso 1 1 calc R U . . . C5 C 1.1184(4) 0.5318(3) 0.03005(13) 0.0285(11) Uani 1 1 d . . . . . H5 H 1.192605 0.544047 0.014528 0.034 Uiso 1 1 calc R U . . . C149 C -0.1701(5) 1.2540(3) 0.35174(14) 0.0358(12) Uani 1 1 d . . . . . H14C H -0.202692 1.315875 0.360940 0.043 Uiso 1 1 calc R U . . . H14D H -0.068345 1.237517 0.346440 0.043 Uiso 1 1 calc R U . . . C124 C 0.5778(4) 0.5795(3) 0.53227(12) 0.0288(11) Uani 1 1 d . . . . . H12O H 0.667840 0.591172 0.532351 0.035 Uiso 1 1 calc R U . . . H12P H 0.596152 0.517660 0.523816 0.035 Uiso 1 1 calc R U . . . C152 C -0.1920(4) 1.1398(3) 0.45224(13) 0.0313(11) Uani 1 1 d . . . . . H15G H -0.293437 1.151390 0.455563 0.038 Uiso 1 1 calc R U . . . H15H H -0.150434 1.077868 0.443447 0.038 Uiso 1 1 calc R U . . . C51 C 1.3168(5) 0.1349(3) 0.46596(13) 0.0317(11) Uani 1 1 d . . . . . H51A H 1.359540 0.073047 0.457240 0.038 Uiso 1 1 calc R U . . . H51B H 1.215540 0.145640 0.469213 0.038 Uiso 1 1 calc R U . . . C53 C 1.3328(5) 0.0789(3) 0.53387(13) 0.0306(11) Uani 1 1 d . . . . . H53A H 1.381117 0.017913 0.524871 0.037 Uiso 1 1 calc R U . . . H53B H 1.232399 0.086577 0.535748 0.037 Uiso 1 1 calc R U . . . C145 C -0.2485(5) 1.2329(3) 0.22689(13) 0.0308(11) Uani 1 1 d . . . . . H14E H -0.270077 1.245715 0.200144 0.037 Uiso 1 1 calc R U . . . H14F H -0.151016 1.195946 0.226809 0.037 Uiso 1 1 calc R U . . . C147 C -0.1934(5) 1.3090(3) 0.28314(14) 0.0373(12) Uani 1 1 d . . . . . H14G H -0.209711 1.368849 0.293586 0.045 Uiso 1 1 calc R U . . . H14H H -0.093212 1.284876 0.275409 0.045 Uiso 1 1 calc R U . . . C49 C 1.2966(4) 0.1881(3) 0.39755(13) 0.0320(11) Uani 1 1 d . . . . . H49A H 1.194397 0.206833 0.401122 0.038 Uiso 1 1 calc R U . . . H49B H 1.327818 0.124646 0.390548 0.038 Uiso 1 1 calc R U . . . C19 C -0.0106(4) 0.6062(3) 0.30029(13) 0.0344(12) Uani 1 1 d . . . . . H19A H 0.046691 0.633697 0.313649 0.041 Uiso 1 1 calc R U . . . H19B H -0.068578 0.652679 0.284316 0.041 Uiso 1 1 calc R U . . . C6 C 1.0048(4) 0.5996(3) 0.04242(13) 0.0315(11) Uani 1 1 d . . . . . H6 H 0.999368 0.658776 0.034585 0.038 Uiso 1 1 calc R U . . . C21 C -0.0263(5) 0.4992(3) 0.35605(13) 0.0350(12) Uani 1 1 d . . . . . H21A H -0.002794 0.441657 0.342920 0.042 Uiso 1 1 calc R U . . . H21B H 0.061508 0.510372 0.360303 0.042 Uiso 1 1 calc R U . . . C22 C -0.1045(4) 0.4915(3) 0.39467(13) 0.0341(12) Uani 1 1 d . . . . . H22A H -0.135150 0.550379 0.406935 0.041 Uiso 1 1 calc R U . . . H22B H -0.188034 0.474824 0.390616 0.041 Uiso 1 1 calc R U . . . C43 C 1.2051(5) 0.1005(3) 0.21043(14) 0.0345(12) Uani 1 1 d . . . . . H43 H 1.260765 0.051511 0.223755 0.041 Uiso 1 1 calc R U . . . C26 C -0.0656(5) 0.3634(3) 0.53027(13) 0.0336(12) Uani 1 1 d . . . . . H26A H -0.087415 0.424450 0.540003 0.040 Uiso 1 1 calc R U . . . H26B H -0.153569 0.348780 0.530574 0.040 Uiso 1 1 calc R U . . . C146 C -0.2705(5) 1.3185(3) 0.24763(13) 0.0332(11) Uani 1 1 d . . . . . H14I H -0.370556 1.344310 0.255139 0.040 Uiso 1 1 calc R U . . . H14J H -0.241132 1.360939 0.229776 0.040 Uiso 1 1 calc R U . . . C23 C -0.0204(5) 0.4242(3) 0.42141(13) 0.0339(12) Uani 1 1 d . . . . . H23A H 0.069542 0.435549 0.422305 0.041 Uiso 1 1 calc R U . . . H23B H -0.001746 0.364187 0.410872 0.041 Uiso 1 1 calc R U . . . C155 C -0.1245(5) 1.0911(3) 0.55942(13) 0.0350(12) Uani 1 1 d . . . . . H15I H -0.023326 1.080812 0.556078 0.042 Uiso 1 1 calc R U . . . H15J H -0.167895 1.152325 0.568838 0.042 Uiso 1 1 calc R U . . . C52 C 1.3649(5) 0.1436(3) 0.50445(13) 0.0334(12) Uani 1 1 d . . . . . H52A H 1.465950 0.133988 0.501332 0.040 Uiso 1 1 calc R U . . . H52B H 1.320210 0.204770 0.513740 0.040 Uiso 1 1 calc R U . . . C50 C 1.3499(5) 0.1971(3) 0.43510(13) 0.0327(11) Uani 1 1 d . . . . . H50A H 1.309271 0.259002 0.443900 0.039 Uiso 1 1 calc R U . . . H50B H 1.451295 0.185147 0.431057 0.039 Uiso 1 1 calc R U . . . C150 C -0.2067(5) 1.1929(3) 0.38302(13) 0.0343(12) Uani 1 1 d . . . . . H15K H -0.166202 1.130637 0.374601 0.041 Uiso 1 1 calc R U . . . H15L H -0.308324 1.205361 0.386260 0.041 Uiso 1 1 calc R U . . . C55 C 1.3428(5) 0.0200(4) 0.60192(14) 0.0434(13) Uani 1 1 d . . . . . H55A H 1.242316 0.027644 0.604386 0.052 Uiso 1 1 calc R U . . . H55B H 1.390567 -0.040139 0.591891 0.052 Uiso 1 1 calc R U . . . C156 C -0.1570(5) 1.0264(3) 0.58914(14) 0.0418(13) Uani 1 1 d . . . . . H15M H -0.114463 0.965533 0.580065 0.063 Uiso 1 1 calc R U . . . H15N H -0.257287 1.038073 0.593610 0.063 Uiso 1 1 calc R U . . . H15O H -0.120277 1.033612 0.612977 0.063 Uiso 1 1 calc R U . . . C54 C 1.3728(5) 0.0879(3) 0.57348(13) 0.0362(12) Uani 1 1 d . . . . . H54A H 1.472786 0.081757 0.571684 0.043 Uiso 1 1 calc R U . . . H54B H 1.322225 0.148087 0.583014 0.043 Uiso 1 1 calc R U . . . C20 C -0.1045(5) 0.5722(3) 0.32989(14) 0.0384(13) Uani 1 1 d . . . . . H20A H -0.162440 0.622607 0.345668 0.046 Uiso 1 1 calc R U . . . H20B H -0.166893 0.549141 0.316429 0.046 Uiso 1 1 calc R U . . . C128 C 0.5903(5) 0.4804(4) 0.67222(14) 0.0466(14) Uani 1 1 d . . . . . H12Q H 0.612014 0.418047 0.665107 0.070 Uiso 1 1 calc R U . . . H12R H 0.534028 0.490193 0.696829 0.070 Uiso 1 1 calc R U . . . H12S H 0.676178 0.494972 0.674222 0.070 Uiso 1 1 calc R U . . . C27 C 0.0261(5) 0.2996(3) 0.55665(14) 0.0384(12) Uani 1 1 d . . . . . H27A H 0.113384 0.314894 0.556673 0.046 Uiso 1 1 calc R U . . . H27B H 0.049374 0.238681 0.546614 0.046 Uiso 1 1 calc R U . . . C28 C -0.0392(5) 0.3004(4) 0.59729(14) 0.0458(14) Uani 1 1 d . . . . . H28A H -0.120478 0.279273 0.597898 0.069 Uiso 1 1 calc R U . . . H28B H -0.067205 0.361097 0.607022 0.069 Uiso 1 1 calc R U . . . H28C H 0.027756 0.261454 0.613249 0.069 Uiso 1 1 calc R U . . . C56 C 1.3869(6) 0.0264(4) 0.64094(15) 0.0580(16) Uani 1 1 d . . . . . H56A H 1.486176 0.019524 0.638802 0.087 Uiso 1 1 calc R U . . . H56B H 1.367473 -0.020648 0.657532 0.087 Uiso 1 1 calc R U . . . H56C H 1.335861 0.084450 0.651822 0.087 Uiso 1 1 calc R U . . . C400 C 0.4116(6) 0.1443(4) 0.12378(17) 0.0578(17) Uani 1 1 d . . . . . H40C H 0.423866 0.133217 0.096034 0.069 Uiso 1 1 calc R U . . . H40D H 0.314059 0.150203 0.132840 0.069 Uiso 1 1 calc R U . . . C401 C 0.9649(6) 0.9531(4) 0.28789(17) 0.0595(17) Uani 1 1 d . . . . . H40A H 0.866383 0.988206 0.288187 0.071 Uiso 1 1 calc R U . . . H40B H 0.998141 0.932373 0.261529 0.071 Uiso 1 1 calc R U . . . 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 Fe2 0.0181(3) 0.0181(4) 0.0281(4) -0.0056(3) 0.0025(3) -0.0027(3) Fe1 0.0209(3) 0.0155(4) 0.0288(4) -0.0036(3) 0.0046(3) -0.0006(3) Cl3 0.0480(9) 0.0809(13) 0.0774(12) 0.0171(10) 0.0150(8) 0.0018(8) Cl4 0.0675(10) 0.0717(13) 0.0722(11) 0.0002(10) -0.0031(9) -0.0008(9) Cl1 0.0507(9) 0.1216(17) 0.0831(13) 0.0432(12) -0.0144(9) -0.0293(10) Cl2 0.1185(16) 0.1139(17) 0.0985(15) -0.0588(13) 0.0552(13) -0.0814(15) O102 0.0226(15) 0.036(2) 0.0249(17) 0.0009(14) 0.0009(13) -0.0110(14) O103 0.0243(15) 0.0222(18) 0.0236(16) -0.0076(13) 0.0061(13) -0.0045(13) O101 0.0195(14) 0.0222(17) 0.0282(17) -0.0030(13) 0.0027(13) -0.0065(13) O200 0.0202(15) 0.037(2) 0.0342(18) -0.0009(15) 0.0036(14) -0.0039(14) O104 0.0318(17) 0.0170(17) 0.0366(18) -0.0078(14) 0.0114(14) -0.0085(14) O1 0.0280(16) 0.0164(17) 0.0368(19) -0.0054(14) 0.0113(14) 0.0005(13) O2 0.0243(15) 0.0263(19) 0.0345(18) -0.0080(15) 0.0124(14) -0.0018(13) O3 0.0322(16) 0.0141(17) 0.0318(18) -0.0008(14) -0.0037(14) -0.0020(13) O4 0.0298(17) 0.0257(19) 0.0393(19) -0.0040(15) -0.0043(15) -0.0004(14) O202 0.0323(17) 0.028(2) 0.045(2) -0.0079(16) 0.0055(15) -0.0016(15) O201 0.0410(19) 0.033(2) 0.045(2) -0.0053(17) 0.0054(16) -0.0176(17) N2 0.0167(17) 0.016(2) 0.029(2) -0.0013(16) 0.0022(15) -0.0014(15) N102 0.0204(18) 0.018(2) 0.026(2) -0.0040(16) 0.0025(15) -0.0015(15) N101 0.0200(18) 0.013(2) 0.030(2) -0.0082(16) 0.0052(16) -0.0018(15) N4 0.0230(18) 0.016(2) 0.031(2) -0.0015(17) 0.0060(16) -0.0006(16) N3 0.0182(17) 0.021(2) 0.030(2) -0.0040(17) 0.0071(16) -0.0032(16) O301 0.063(3) 0.044(3) 0.054(3) -0.012(2) 0.040(2) -0.021(2) N104 0.0209(18) 0.014(2) 0.028(2) -0.0039(16) 0.0011(15) -0.0026(15) N103 0.0179(17) 0.019(2) 0.031(2) -0.0051(16) -0.0006(15) -0.0037(15) N1 0.0187(17) 0.022(2) 0.027(2) -0.0036(17) 0.0023(15) -0.0019(16) N200 0.028(2) 0.026(2) 0.028(2) 0.0013(18) -0.0001(17) -0.0022(18) O302 0.042(2) 0.049(3) 0.079(3) 0.014(2) 0.003(2) -0.0060(19) O300 0.067(3) 0.044(3) 0.111(4) 0.020(3) -0.030(3) -0.027(2) C114 0.022(2) 0.017(2) 0.032(3) -0.005(2) -0.0001(19) -0.0026(18) C32 0.021(2) 0.022(3) 0.035(3) -0.005(2) 0.008(2) -0.0050(19) C109 0.023(2) 0.014(2) 0.030(3) -0.0082(19) 0.0005(19) -0.0007(18) N300 0.058(3) 0.018(3) 0.094(4) 0.006(3) -0.034(3) -0.011(2) C18 0.021(2) 0.030(3) 0.027(3) -0.002(2) 0.0037(19) 0.000(2) C116 0.022(2) 0.023(3) 0.028(2) -0.008(2) 0.0060(19) -0.0054(19) C108 0.018(2) 0.018(2) 0.029(3) -0.0058(19) 0.0007(18) 0.0017(18) C137 0.018(2) 0.019(2) 0.025(2) -0.0016(19) 0.0017(18) -0.0042(18) C11 0.020(2) 0.020(3) 0.024(2) -0.0033(19) 0.0031(18) -0.0016(18) C136 0.015(2) 0.021(3) 0.028(2) 0.0002(19) -0.0020(18) -0.0030(18) C104 0.019(2) 0.021(3) 0.029(3) -0.007(2) 0.0021(19) 0.0033(18) C140 0.016(2) 0.021(3) 0.028(2) -0.0034(19) -0.0011(18) -0.0049(18) C36 0.020(2) 0.020(3) 0.030(3) -0.009(2) 0.0095(19) -0.0032(19) C37 0.016(2) 0.021(3) 0.032(3) -0.005(2) 0.0104(19) -0.0018(18) C110 0.020(2) 0.016(2) 0.029(3) -0.0034(19) 0.0066(19) -0.0001(18) C115 0.020(2) 0.026(3) 0.032(3) -0.005(2) 0.0036(19) -0.0068(19) C105 0.026(2) 0.023(3) 0.032(3) -0.003(2) -0.003(2) 0.002(2) C39 0.024(2) 0.023(3) 0.028(2) -0.003(2) 0.0066(19) -0.0037(19) C8 0.021(2) 0.020(3) 0.028(2) -0.004(2) 0.0011(19) -0.0049(18) C29 0.025(2) 0.021(3) 0.033(3) -0.002(2) 0.002(2) -0.004(2) C38 0.026(2) 0.016(3) 0.035(3) -0.005(2) 0.012(2) -0.004(2) C130 0.022(2) 0.017(2) 0.029(2) -0.006(2) -0.0002(19) -0.0015(18) C142 0.020(2) 0.024(3) 0.030(3) -0.003(2) -0.0034(19) -0.0034(19) C17 0.024(2) 0.029(3) 0.033(3) -0.010(2) 0.002(2) 0.002(2) C141 0.022(2) 0.015(2) 0.028(2) -0.0012(19) 0.0017(18) -0.0041(18) C113 0.022(2) 0.018(2) 0.028(2) -0.006(2) 0.0040(19) -0.0029(18) C10 0.024(2) 0.014(2) 0.029(2) -0.0005(19) -0.0026(19) 0.0003(18) C41 0.024(2) 0.019(3) 0.030(3) -0.004(2) 0.0055(19) -0.0017(19) C118 0.027(2) 0.031(3) 0.033(3) -0.002(2) -0.001(2) -0.009(2) C131 0.022(2) 0.016(2) 0.033(3) -0.002(2) -0.0032(19) 0.0001(18) C40 0.025(2) 0.019(3) 0.028(3) 0.002(2) 0.0064(19) -0.0025(19) C16 0.025(2) 0.018(3) 0.028(2) -0.005(2) 0.0025(19) -0.0017(19) C42 0.026(2) 0.029(3) 0.031(3) -0.005(2) 0.007(2) -0.003(2) C15 0.022(2) 0.022(3) 0.031(3) -0.007(2) 0.0036(19) 0.0033(19) C12 0.026(2) 0.020(3) 0.027(2) -0.007(2) 0.0009(19) -0.0010(19) C139 0.019(2) 0.022(3) 0.030(2) -0.008(2) 0.0021(18) -0.0074(18) C135 0.020(2) 0.028(3) 0.031(3) -0.006(2) 0.0024(19) -0.009(2) C9 0.019(2) 0.024(3) 0.025(2) -0.002(2) 0.0016(18) -0.0062(19) C132 0.022(2) 0.021(3) 0.028(2) -0.003(2) -0.0005(19) -0.0043(19) C143 0.024(2) 0.024(3) 0.034(3) -0.006(2) 0.010(2) -0.007(2) C111 0.018(2) 0.017(2) 0.025(2) -0.0070(19) 0.0042(18) 0.0004(17) C133 0.027(2) 0.018(3) 0.032(3) -0.003(2) -0.003(2) -0.0073(19) C112 0.019(2) 0.014(2) 0.031(3) -0.0064(19) 0.0037(19) -0.0014(18) C102 0.018(2) 0.023(3) 0.043(3) -0.010(2) 0.001(2) -0.0017(19) C117 0.026(2) 0.036(3) 0.030(3) -0.002(2) 0.003(2) -0.010(2) C31 0.022(2) 0.031(3) 0.033(3) -0.006(2) 0.003(2) -0.006(2) C3 0.023(2) 0.031(3) 0.038(3) -0.004(2) 0.005(2) -0.008(2) C138 0.021(2) 0.021(3) 0.031(3) -0.004(2) 0.0011(19) -0.0070(19) C134 0.030(2) 0.023(3) 0.031(3) -0.002(2) 0.003(2) -0.011(2) C13 0.028(2) 0.014(2) 0.033(3) -0.004(2) 0.007(2) -0.0011(19) C4 0.023(2) 0.029(3) 0.026(2) 0.000(2) 0.0022(19) -0.007(2) C120 0.025(2) 0.030(3) 0.030(3) -0.007(2) 0.002(2) -0.007(2) C107 0.022(2) 0.023(3) 0.029(3) -0.003(2) 0.0040(19) -0.0030(19) C1 0.025(2) 0.015(2) 0.034(3) -0.006(2) 0.000(2) -0.0002(19) C35 0.026(2) 0.019(3) 0.043(3) -0.008(2) 0.001(2) 0.001(2) C103 0.026(2) 0.025(3) 0.034(3) -0.011(2) -0.002(2) 0.002(2) C14 0.024(2) 0.027(3) 0.026(2) -0.004(2) 0.0012(19) 0.000(2) C122 0.021(2) 0.028(3) 0.032(3) -0.002(2) -0.0002(19) -0.005(2) C2 0.021(2) 0.028(3) 0.038(3) -0.011(2) 0.010(2) -0.002(2) C119 0.028(2) 0.033(3) 0.035(3) -0.005(2) 0.000(2) -0.005(2) C46 0.026(2) 0.027(3) 0.042(3) 0.000(2) -0.001(2) -0.005(2) C30 0.026(2) 0.025(3) 0.034(3) 0.000(2) -0.001(2) -0.003(2) C129 0.019(2) 0.025(3) 0.030(3) -0.004(2) 0.0024(19) -0.0053(19) C121 0.023(2) 0.030(3) 0.035(3) -0.011(2) 0.002(2) -0.006(2) C106 0.034(3) 0.025(3) 0.027(3) -0.004(2) 0.006(2) -0.004(2) C48 0.026(2) 0.029(3) 0.042(3) -0.002(2) 0.000(2) -0.009(2) C144 0.023(2) 0.025(3) 0.034(3) -0.003(2) 0.007(2) -0.007(2) C123 0.026(2) 0.027(3) 0.032(3) -0.008(2) 0.003(2) -0.005(2) C101 0.023(2) 0.019(3) 0.036(3) -0.007(2) 0.004(2) -0.0055(19) C154 0.022(2) 0.026(3) 0.041(3) -0.009(2) 0.001(2) -0.004(2) C7 0.030(2) 0.022(3) 0.031(3) -0.004(2) 0.003(2) -0.006(2) C33 0.024(2) 0.030(3) 0.041(3) -0.013(2) 0.003(2) -0.004(2) C148 0.030(2) 0.026(3) 0.038(3) -0.006(2) 0.005(2) -0.010(2) C47 0.026(2) 0.040(3) 0.038(3) -0.005(2) -0.001(2) -0.008(2) C126 0.029(2) 0.029(3) 0.037(3) -0.004(2) -0.001(2) -0.004(2) C125 0.023(2) 0.027(3) 0.035(3) -0.004(2) -0.001(2) -0.002(2) C127 0.030(2) 0.036(3) 0.035(3) -0.005(2) -0.001(2) -0.005(2) C151 0.026(2) 0.028(3) 0.043(3) -0.002(2) -0.001(2) -0.007(2) C45 0.028(2) 0.026(3) 0.039(3) -0.003(2) -0.004(2) -0.004(2) C44 0.032(3) 0.021(3) 0.037(3) -0.003(2) 0.002(2) 0.001(2) C25 0.027(2) 0.032(3) 0.036(3) -0.008(2) 0.004(2) -0.010(2) C24 0.027(2) 0.031(3) 0.039(3) -0.006(2) 0.007(2) -0.009(2) C34 0.038(3) 0.021(3) 0.050(3) -0.007(2) 0.002(2) -0.007(2) C153 0.022(2) 0.027(3) 0.045(3) -0.006(2) -0.001(2) -0.004(2) C5 0.026(2) 0.027(3) 0.033(3) 0.001(2) 0.001(2) -0.010(2) C149 0.031(3) 0.031(3) 0.044(3) -0.007(2) 0.003(2) -0.009(2) C124 0.024(2) 0.028(3) 0.033(3) -0.008(2) -0.001(2) -0.004(2) C152 0.025(2) 0.029(3) 0.039(3) -0.009(2) 0.001(2) -0.007(2) C51 0.027(2) 0.029(3) 0.039(3) -0.006(2) -0.002(2) -0.007(2) C53 0.029(2) 0.026(3) 0.037(3) -0.005(2) 0.000(2) -0.008(2) C145 0.035(3) 0.022(3) 0.034(3) -0.005(2) 0.008(2) -0.012(2) C147 0.039(3) 0.030(3) 0.042(3) -0.010(2) 0.012(2) -0.013(2) C49 0.026(2) 0.030(3) 0.038(3) -0.003(2) -0.001(2) -0.006(2) C19 0.027(2) 0.035(3) 0.033(3) -0.004(2) 0.005(2) 0.002(2) C6 0.033(2) 0.022(3) 0.038(3) -0.004(2) 0.003(2) -0.007(2) C21 0.031(2) 0.035(3) 0.035(3) -0.009(2) 0.010(2) -0.007(2) C22 0.024(2) 0.037(3) 0.039(3) -0.010(2) 0.006(2) -0.007(2) C43 0.032(3) 0.021(3) 0.039(3) 0.000(2) 0.000(2) 0.008(2) C26 0.028(2) 0.031(3) 0.040(3) -0.010(2) 0.003(2) -0.007(2) C146 0.042(3) 0.022(3) 0.034(3) -0.002(2) 0.007(2) -0.011(2) C23 0.031(2) 0.033(3) 0.038(3) -0.006(2) 0.005(2) -0.012(2) C155 0.031(3) 0.026(3) 0.045(3) -0.005(2) -0.003(2) -0.004(2) C52 0.028(2) 0.031(3) 0.041(3) -0.011(2) 0.002(2) -0.008(2) C50 0.028(2) 0.027(3) 0.040(3) -0.006(2) 0.004(2) -0.006(2) C150 0.026(2) 0.031(3) 0.044(3) -0.005(2) 0.004(2) -0.007(2) C55 0.046(3) 0.038(3) 0.042(3) -0.009(3) 0.005(3) -0.010(3) C156 0.043(3) 0.039(3) 0.041(3) -0.007(3) 0.001(2) -0.010(2) C54 0.036(3) 0.033(3) 0.039(3) -0.009(2) -0.001(2) -0.009(2) C20 0.026(2) 0.046(3) 0.037(3) -0.010(3) 0.007(2) -0.004(2) C128 0.051(3) 0.048(4) 0.041(3) 0.000(3) -0.009(3) -0.014(3) C27 0.032(3) 0.034(3) 0.046(3) -0.004(2) 0.000(2) -0.006(2) C28 0.051(3) 0.051(4) 0.036(3) -0.002(3) -0.001(3) -0.017(3) C56 0.063(4) 0.067(5) 0.039(3) -0.003(3) -0.005(3) -0.012(3) C400 0.045(3) 0.078(5) 0.051(4) 0.005(3) -0.003(3) -0.020(3) C401 0.040(3) 0.067(5) 0.054(4) -0.002(3) -0.004(3) 0.009(3) 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' 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' 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' 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 O103 Fe2 N102 86.61(13) . . ? O103 Fe2 N101 92.06(13) . . ? O103 Fe2 N104 94.48(13) . . ? O103 Fe2 N103 177.46(13) . . ? O101 Fe2 O103 91.78(12) . . ? O101 Fe2 N102 95.61(13) . . ? O101 Fe2 N101 175.92(13) . . ? O101 Fe2 N104 85.93(13) . . ? O101 Fe2 N103 88.85(13) . . ? N102 Fe2 N101 83.23(14) . . ? N102 Fe2 N103 95.77(14) . . ? N101 Fe2 N103 87.38(14) . . ? N104 Fe2 N102 178.09(15) . . ? N104 Fe2 N101 95.16(14) . . ? N104 Fe2 N103 83.11(14) . . ? O1 Fe1 O3 96.41(13) . . ? O1 Fe1 N2 88.11(12) . . ? O1 Fe1 N4 98.19(12) . . ? O1 Fe1 N3 91.14(13) . . ? O1 Fe1 N1 164.62(13) . . ? O3 Fe1 N2 100.74(13) . . ? O3 Fe1 N4 87.21(13) . . ? O3 Fe1 N3 163.95(13) . . ? O3 Fe1 N1 87.68(13) . . ? N2 Fe1 N3 93.63(14) . . ? N2 Fe1 N1 76.56(13) . . ? N4 Fe1 N2 169.30(14) . . ? N4 Fe1 N3 77.68(14) . . ? N4 Fe1 N1 96.81(13) . . ? N3 Fe1 N1 88.75(13) . . ? C114 O102 C117 118.8(3) . . ? C140 O103 Fe2 125.7(3) . . ? C112 O101 Fe2 125.1(3) . . ? C142 O104 C145 118.3(3) . . ? C12 O1 Fe1 134.8(3) . . ? C14 O2 C17 118.0(3) . . ? C40 O3 Fe1 134.3(3) . . ? C42 O4 C45 116.7(4) . . ? C8 N2 Fe1 116.6(3) . . ? C10 N2 Fe1 124.7(3) . . ? C10 N2 C8 118.6(4) . . ? C108 N102 Fe2 114.5(3) . . ? C110 N102 Fe2 124.9(3) . . ? C110 N102 C108 120.4(4) . . ? C109 N101 Fe2 112.9(3) . . ? C101 N101 Fe2 128.8(3) . . ? C101 N101 C109 118.4(4) . . ? C36 N4 Fe1 114.2(3) . . ? C38 N4 Fe1 125.5(3) . . ? C38 N4 C36 120.2(4) . . ? C37 N3 Fe1 114.9(3) . . ? C29 N3 Fe1 125.9(3) . . ? C29 N3 C37 118.7(4) . . ? C136 N104 Fe2 114.5(3) . . ? C138 N104 Fe2 124.9(3) . . ? C138 N104 C136 120.3(4) . . ? C137 N103 Fe2 113.0(3) . . ? C129 N103 Fe2 128.8(3) . . ? C129 N103 C137 118.1(4) . . ? C9 N1 Fe1 115.3(3) . . ? C1 N1 Fe1 125.9(3) . . ? C1 N1 C9 118.6(4) . . ? O202 N200 O200 118.9(4) . . ? O201 N200 O200 119.8(4) . . ? O201 N200 O202 121.3(4) . . ? O102 C114 C115 115.5(4) . . ? O102 C114 C113 124.1(4) . . ? C113 C114 C115 120.3(4) . . ? C37 C32 C33 118.9(4) . . ? C31 C32 C37 117.1(4) . . ? C31 C32 C33 124.0(4) . . ? N101 C109 C108 117.0(4) . . ? N101 C109 C104 121.7(4) . . ? C104 C109 C108 121.2(4) . . ? O301 N300 O302 120.7(5) . . ? O301 N300 O300 124.5(5) . . ? O302 N300 O300 114.6(5) . . ? H18A C18 H18B 108.0 . . ? C17 C18 H18A 109.3 . . ? C17 C18 H18B 109.3 . . ? C17 C18 C19 111.4(4) . . ? C19 C18 H18A 109.3 . . ? C19 C18 H18B 109.3 . . ? C115 C116 H116 119.0 . . ? C115 C116 C111 121.9(4) . . ? C111 C116 H116 119.0 . . ? C109 C108 N102 112.3(4) . . ? C107 C108 N102 128.5(4) . . ? C107 C108 C109 119.1(4) . . ? N103 C137 C136 115.9(4) . . ? N103 C137 C132 123.4(4) . . ? C132 C137 C136 120.8(4) . . ? C10 C11 C12 124.1(4) . . ? C16 C11 C10 117.7(4) . . ? C16 C11 C12 118.2(4) . . ? N104 C136 C137 113.0(3) . . ? C135 C136 N104 128.1(4) . . ? C135 C136 C137 118.9(4) . . ? C109 C104 C105 118.2(4) . . ? C109 C104 C103 117.6(4) . . ? C103 C104 C105 124.2(4) . . ? O103 C140 C141 117.5(4) . . ? O103 C140 C139 123.7(4) . . ? C141 C140 C139 118.8(4) . . ? C37 C36 N4 114.8(4) . . ? C35 C36 N4 126.4(4) . . ? C35 C36 C37 118.7(4) . . ? N3 C37 C32 122.2(4) . . ? N3 C37 C36 117.3(4) . . ? C32 C37 C36 120.4(4) . . ? N102 C110 H110 118.3 . . ? N102 C110 C111 123.3(4) . . ? C111 C110 H110 118.3 . . ? C114 C115 H115 120.1 . . ? C116 C115 C114 119.7(4) . . ? C116 C115 H115 120.1 . . ? C104 C105 H105 120.4 . . ? C106 C105 C104 119.3(4) . . ? C106 C105 H105 120.4 . . ? C38 C39 C40 123.3(4) . . ? C44 C39 C38 119.0(4) . . ? C44 C39 C40 117.7(4) . . ? N2 C8 C9 113.9(4) . . ? C7 C8 N2 127.7(4) . . ? C7 C8 C9 118.4(4) . . ? N3 C29 H29 118.7 . . ? N3 C29 C30 122.6(4) . . ? C30 C29 H29 118.7 . . ? N4 C38 C39 126.5(4) . . ? N4 C38 H38 116.8 . . ? C39 C38 H38 116.8 . . ? C131 C130 H130 119.4 . . ? C131 C130 C129 121.1(4) . . ? C129 C130 H130 119.4 . . ? O104 C142 C141 124.6(4) . . ? O104 C142 C143 114.6(4) . . ? C141 C142 C143 120.7(4) . . ? O2 C17 C18 106.7(4) . . ? O2 C17 H17A 110.4 . . ? O2 C17 H17B 110.4 . . ? C18 C17 H17A 110.4 . . ? C18 C17 H17B 110.4 . . ? H17A C17 H17B 108.6 . . ? C140 C141 H141 119.8 . . ? C142 C141 C140 120.4(4) . . ? C142 C141 H141 119.8 . . ? C114 C113 H113 119.8 . . ? C114 C113 C112 120.4(4) . . ? C112 C113 H113 119.8 . . ? N2 C10 C11 126.2(4) . . ? N2 C10 H10 116.9 . . ? C11 C10 H10 116.9 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C42 C41 C40 120.0(4) . . ? H11A C118 H11B 108.0 . . ? C117 C118 H11A 109.4 . . ? C117 C118 H11B 109.4 . . ? C117 C118 C119 111.0(3) . . ? C119 C118 H11A 109.4 . . ? C119 C118 H11B 109.4 . . ? C130 C131 H131 120.4 . . ? C130 C131 C132 119.3(4) . . ? C132 C131 H131 120.4 . . ? O3 C40 C39 122.9(4) . . ? O3 C40 C41 117.3(4) . . ? C41 C40 C39 119.7(4) . . ? C11 C16 H16 119.0 . . ? C15 C16 C11 122.0(4) . . ? C15 C16 H16 119.0 . . ? O4 C42 C41 123.1(4) . . ? O4 C42 C43 115.7(4) . . ? C41 C42 C43 121.1(4) . . ? C16 C15 H15 120.6 . . ? C16 C15 C14 118.8(4) . . ? C14 C15 H15 120.6 . . ? O1 C12 C11 121.8(4) . . ? O1 C12 C13 118.9(4) . . ? C13 C12 C11 119.3(4) . . ? C140 C139 C144 118.4(4) . . ? C138 C139 C140 124.1(4) . . ? C138 C139 C144 117.4(4) . . ? C136 C135 H135 119.8 . . ? C136 C135 C134 120.4(4) . . ? C134 C135 H135 119.8 . . ? N1 C9 C8 117.5(4) . . ? N1 C9 C4 122.3(4) . . ? C4 C9 C8 120.1(4) . . ? C137 C132 C131 116.7(4) . . ? C137 C132 C133 118.6(4) . . ? C131 C132 C133 124.7(4) . . ? C142 C143 H143 120.0 . . ? C144 C143 C142 120.0(4) . . ? C144 C143 H143 120.0 . . ? C110 C111 C116 116.9(4) . . ? C112 C111 C116 117.9(4) . . ? C112 C111 C110 125.2(4) . . ? C132 C133 H133 120.2 . . ? C134 C133 C132 119.5(4) . . ? C134 C133 H133 120.2 . . ? O101 C112 C113 115.8(4) . . ? O101 C112 C111 124.6(4) . . ? C111 C112 C113 119.6(4) . . ? C103 C102 H102 120.6 . . ? C103 C102 C101 118.8(4) . . ? C101 C102 H102 120.6 . . ? O102 C117 C118 109.0(3) . . ? O102 C117 H11C 109.9 . . ? O102 C117 H11D 109.9 . . ? C118 C117 H11C 109.9 . . ? C118 C117 H11D 109.9 . . ? H11C C117 H11D 108.3 . . ? C32 C31 H31 119.8 . . ? C30 C31 C32 120.3(4) . . ? C30 C31 H31 119.8 . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C2 C3 C4 119.9(4) . . ? N104 C138 C139 124.9(4) . . ? N104 C138 H138 117.5 . . ? C139 C138 H138 117.5 . . ? C135 C134 H134 119.2 . . ? C133 C134 C135 121.7(4) . . ? C133 C134 H134 119.2 . . ? C12 C13 H13 119.7 . . ? C14 C13 C12 120.6(4) . . ? C14 C13 H13 119.7 . . ? C9 C4 C3 117.0(4) . . ? C9 C4 C5 119.3(4) . . ? C5 C4 C3 123.7(4) . . ? H12A C120 H12B 107.8 . . ? C119 C120 H12A 109.0 . . ? C119 C120 H12B 109.0 . . ? C121 C120 H12A 109.0 . . ? C121 C120 H12B 109.0 . . ? C121 C120 C119 113.0(3) . . ? C108 C107 H107 119.9 . . ? C108 C107 C106 120.1(4) . . ? C106 C107 H107 119.9 . . ? N1 C1 H1 118.8 . . ? N1 C1 C2 122.5(4) . . ? C2 C1 H1 118.8 . . ? C36 C35 H35 119.7 . . ? C36 C35 C34 120.7(5) . . ? C34 C35 H35 119.7 . . ? C104 C103 H103 119.9 . . ? C102 C103 C104 120.2(4) . . ? C102 C103 H103 119.9 . . ? O2 C14 C15 123.3(4) . . ? O2 C14 C13 115.6(4) . . ? C13 C14 C15 121.1(4) . . ? H12C C122 H12D 107.8 . . ? C121 C122 H12C 109.0 . . ? C121 C122 H12D 109.0 . . ? C123 C122 H12C 109.0 . . ? C123 C122 H12D 109.0 . . ? C123 C122 C121 112.9(3) . . ? C3 C2 C1 119.6(4) . . ? C3 C2 H2 120.2 . . ? C1 C2 H2 120.2 . . ? C118 C119 H11E 108.5 . . ? C118 C119 H11F 108.5 . . ? C120 C119 C118 115.3(4) . . ? C120 C119 H11E 108.5 . . ? C120 C119 H11F 108.5 . . ? H11E C119 H11F 107.5 . . ? H46A C46 H46B 107.7 . . ? C47 C46 H46A 108.8 . . ? C47 C46 H46B 108.8 . . ? C45 C46 H46A 108.8 . . ? C45 C46 H46B 108.8 . . ? C45 C46 C47 113.8(4) . . ? C29 C30 H30 120.6 . . ? C31 C30 C29 118.9(4) . . ? C31 C30 H30 120.6 . . ? N103 C129 C130 121.3(4) . . ? N103 C129 H129 119.3 . . ? C130 C129 H129 119.3 . . ? C120 C121 C122 115.4(4) . . ? C120 C121 H12E 108.4 . . ? C120 C121 H12F 108.4 . . ? C122 C121 H12E 108.4 . . ? C122 C121 H12F 108.4 . . ? H12E C121 H12F 107.5 . . ? C105 C106 C107 122.0(4) . . ? C105 C106 H106 119.0 . . ? C107 C106 H106 119.0 . . ? H48A C48 H48B 107.6 . . ? C47 C48 H48A 108.7 . . ? C47 C48 H48B 108.7 . . ? C47 C48 C49 114.1(4) . . ? C49 C48 H48A 108.7 . . ? C49 C48 H48B 108.7 . . ? C139 C144 H144 119.4 . . ? C143 C144 C139 121.3(4) . . ? C143 C144 H144 119.4 . . ? C122 C123 H12G 108.5 . . ? C122 C123 H12H 108.5 . . ? H12G C123 H12H 107.5 . . ? C124 C123 C122 115.1(4) . . ? C124 C123 H12G 108.5 . . ? C124 C123 H12H 108.5 . . ? N101 C101 C102 123.3(4) . . ? N101 C101 H101 118.3 . . ? C102 C101 H101 118.3 . . ? H15A C154 H15B 107.6 . . ? C153 C154 H15A 108.6 . . ? C153 C154 H15B 108.6 . . ? C155 C154 H15A 108.6 . . ? C155 C154 H15B 108.6 . . ? C155 C154 C153 114.7(4) . . ? C8 C7 H7 119.4 . . ? C8 C7 C6 121.2(4) . . ? C6 C7 H7 119.4 . . ? C32 C33 H33 120.2 . . ? C34 C33 C32 119.7(5) . . ? C34 C33 H33 120.2 . . ? H14A C148 H14B 107.8 . . ? C149 C148 H14A 109.0 . . ? C149 C148 H14B 109.0 . . ? C149 C148 C147 113.1(4) . . ? C147 C148 H14A 109.0 . . ? C147 C148 H14B 109.0 . . ? C46 C47 H47A 108.6 . . ? C46 C47 H47B 108.6 . . ? C48 C47 C46 114.6(4) . . ? C48 C47 H47A 108.6 . . ? C48 C47 H47B 108.6 . . ? H47A C47 H47B 107.6 . . ? H12I C126 H12J 107.8 . . ? C125 C126 H12I 108.9 . . ? C125 C126 H12J 108.9 . . ? C125 C126 C127 113.2(4) . . ? C127 C126 H12I 108.9 . . ? C127 C126 H12J 108.9 . . ? C126 C125 H12K 108.5 . . ? C126 C125 H12L 108.5 . . ? C126 C125 C124 115.1(4) . . ? H12K C125 H12L 107.5 . . ? C124 C125 H12K 108.5 . . ? C124 C125 H12L 108.5 . . ? C126 C127 H12M 108.6 . . ? C126 C127 H12N 108.6 . . ? H12M C127 H12N 107.6 . . ? C128 C127 C126 114.6(4) . . ? C128 C127 H12M 108.6 . . ? C128 C127 H12N 108.6 . . ? H15C C151 H15D 107.6 . . ? C152 C151 H15C 108.7 . . ? C152 C151 H15D 108.7 . . ? C152 C151 C150 114.2(4) . . ? C150 C151 H15C 108.7 . . ? C150 C151 H15D 108.7 . . ? O4 C45 C46 108.6(4) . . ? O4 C45 H45A 110.0 . . ? O4 C45 H45B 110.0 . . ? C46 C45 H45A 110.0 . . ? C46 C45 H45B 110.0 . . ? H45A C45 H45B 108.4 . . ? C39 C44 H44 118.6 . . ? C43 C44 C39 122.9(4) . . ? C43 C44 H44 118.6 . . ? H25A C25 H25B 107.6 . . ? C24 C25 H25A 108.7 . . ? C24 C25 H25B 108.7 . . ? C24 C25 C26 114.3(4) . . ? C26 C25 H25A 108.7 . . ? C26 C25 H25B 108.7 . . ? C25 C24 H24A 108.8 . . ? C25 C24 H24B 108.8 . . ? C25 C24 C23 113.7(4) . . ? H24A C24 H24B 107.7 . . ? C23 C24 H24A 108.8 . . ? C23 C24 H24B 108.8 . . ? C35 C34 H34 119.3 . . ? C33 C34 C35 121.5(5) . . ? C33 C34 H34 119.3 . . ? C154 C153 H15E 108.7 . . ? C154 C153 H15F 108.7 . . ? H15E C153 H15F 107.6 . . ? C152 C153 C154 114.4(4) . . ? C152 C153 H15E 108.7 . . ? C152 C153 H15F 108.7 . . ? C4 C5 H5 120.2 . . ? C6 C5 C4 119.6(4) . . ? C6 C5 H5 120.2 . . ? C148 C149 H14C 109.0 . . ? C148 C149 H14D 109.0 . . ? C148 C149 C150 112.9(4) . . ? H14C C149 H14D 107.8 . . ? C150 C149 H14C 109.0 . . ? C150 C149 H14D 109.0 . . ? C123 C124 C125 113.3(3) . . ? C123 C124 H12O 108.9 . . ? C123 C124 H12P 108.9 . . ? C125 C124 H12O 108.9 . . ? C125 C124 H12P 108.9 . . ? H12O C124 H12P 107.7 . . ? C151 C152 H15G 108.6 . . ? C151 C152 H15H 108.6 . . ? C153 C152 C151 114.5(4) . . ? C153 C152 H15G 108.6 . . ? C153 C152 H15H 108.6 . . ? H15G C152 H15H 107.6 . . ? H51A C51 H51B 107.5 . . ? C52 C51 H51A 108.5 . . ? C52 C51 H51B 108.5 . . ? C50 C51 H51A 108.5 . . ? C50 C51 H51B 108.5 . . ? C50 C51 C52 115.2(4) . . ? H53A C53 H53B 107.5 . . ? C52 C53 H53A 108.5 . . ? C52 C53 H53B 108.5 . . ? C52 C53 C54 115.2(4) . . ? C54 C53 H53A 108.5 . . ? C54 C53 H53B 108.5 . . ? O104 C145 H14E 110.1 . . ? O104 C145 H14F 110.1 . . ? O104 C145 C146 108.0(3) . . ? H14E C145 H14F 108.4 . . ? C146 C145 H14E 110.1 . . ? C146 C145 H14F 110.1 . . ? C148 C147 H14G 108.4 . . ? C148 C147 H14H 108.4 . . ? H14G C147 H14H 107.4 . . ? C146 C147 C148 115.6(4) . . ? C146 C147 H14G 108.4 . . ? C146 C147 H14H 108.4 . . ? C48 C49 H49A 108.5 . . ? C48 C49 H49B 108.5 . . ? H49A C49 H49B 107.5 . . ? C50 C49 C48 115.2(4) . . ? C50 C49 H49A 108.5 . . ? C50 C49 H49B 108.5 . . ? C18 C19 H19A 109.0 . . ? C18 C19 H19B 109.0 . . ? H19A C19 H19B 107.8 . . ? C20 C19 C18 112.8(4) . . ? C20 C19 H19A 109.0 . . ? C20 C19 H19B 109.0 . . ? C7 C6 H6 119.4 . . ? C5 C6 C7 121.2(4) . . ? C5 C6 H6 119.4 . . ? H21A C21 H21B 107.6 . . ? C22 C21 H21A 108.6 . . ? C22 C21 H21B 108.6 . . ? C22 C21 C20 114.7(4) . . ? C20 C21 H21A 108.6 . . ? C20 C21 H21B 108.6 . . ? C21 C22 H22A 108.8 . . ? C21 C22 H22B 108.8 . . ? H22A C22 H22B 107.7 . . ? C23 C22 C21 113.8(4) . . ? C23 C22 H22A 108.8 . . ? C23 C22 H22B 108.8 . . ? C42 C43 H43 120.7 . . ? C44 C43 C42 118.7(4) . . ? C44 C43 H43 120.7 . . ? C25 C26 H26A 108.9 . . ? C25 C26 H26B 108.9 . . ? H26A C26 H26B 107.8 . . ? C27 C26 C25 113.2(4) . . ? C27 C26 H26A 108.9 . . ? C27 C26 H26B 108.9 . . ? C145 C146 C147 114.7(4) . . ? C145 C146 H14I 108.6 . . ? C145 C146 H14J 108.6 . . ? C147 C146 H14I 108.6 . . ? C147 C146 H14J 108.6 . . ? H14I C146 H14J 107.6 . . ? C24 C23 H23A 108.6 . . ? C24 C23 H23B 108.6 . . ? C22 C23 C24 114.4(4) . . ? C22 C23 H23A 108.6 . . ? C22 C23 H23B 108.6 . . ? H23A C23 H23B 107.6 . . ? C154 C155 H15I 108.9 . . ? C154 C155 H15J 108.9 . . ? H15I C155 H15J 107.7 . . ? C156 C155 C154 113.6(4) . . ? C156 C155 H15I 108.9 . . ? C156 C155 H15J 108.9 . . ? C51 C52 H52A 108.9 . . ? C51 C52 H52B 108.9 . . ? C53 C52 C51 113.2(4) . . ? C53 C52 H52A 108.9 . . ? C53 C52 H52B 108.9 . . ? H52A C52 H52B 107.8 . . ? C51 C50 H50A 108.9 . . ? C51 C50 H50B 108.9 . . ? C49 C50 C51 113.5(4) . . ? C49 C50 H50A 108.9 . . ? C49 C50 H50B 108.9 . . ? H50A C50 H50B 107.7 . . ? C151 C150 H15K 108.6 . . ? C151 C150 H15L 108.6 . . ? C149 C150 C151 114.6(4) . . ? C149 C150 H15K 108.6 . . ? C149 C150 H15L 108.6 . . ? H15K C150 H15L 107.6 . . ? H55A C55 H55B 107.7 . . ? C54 C55 H55A 108.8 . . ? C54 C55 H55B 108.8 . . ? C56 C55 H55A 108.8 . . ? C56 C55 H55B 108.8 . . ? C56 C55 C54 113.9(5) . . ? C155 C156 H15M 109.5 . . ? C155 C156 H15N 109.5 . . ? C155 C156 H15O 109.5 . . ? H15M C156 H15N 109.5 . . ? H15M C156 H15O 109.5 . . ? H15N C156 H15O 109.5 . . ? C53 C54 H54A 108.8 . . ? C53 C54 H54B 108.8 . . ? C55 C54 C53 113.6(4) . . ? C55 C54 H54A 108.8 . . ? C55 C54 H54B 108.8 . . ? H54A C54 H54B 107.7 . . ? C19 C20 H20A 108.8 . . ? C19 C20 H20B 108.8 . . ? C21 C20 C19 113.8(4) . . ? C21 C20 H20A 108.8 . . ? C21 C20 H20B 108.8 . . ? H20A C20 H20B 107.7 . . ? C127 C128 H12Q 109.5 . . ? C127 C128 H12R 109.5 . . ? C127 C128 H12S 109.5 . . ? H12Q C128 H12R 109.5 . . ? H12Q C128 H12S 109.5 . . ? H12R C128 H12S 109.5 . . ? C26 C27 H27A 108.9 . . ? C26 C27 H27B 108.9 . . ? C26 C27 C28 113.5(4) . . ? H27A C27 H27B 107.7 . . ? C28 C27 H27A 108.9 . . ? C28 C27 H27B 108.9 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Cl1 C400 H40C 108.8 . . ? Cl1 C400 H40D 108.8 . . ? Cl2 C400 Cl1 113.6(3) . . ? Cl2 C400 H40C 108.8 . . ? Cl2 C400 H40D 108.8 . . ? H40C C400 H40D 107.7 . . ? Cl3 C401 Cl4 112.2(3) . . ? Cl3 C401 H40A 109.2 . . ? Cl3 C401 H40B 109.2 . . ? Cl4 C401 H40A 109.2 . . ? Cl4 C401 H40B 109.2 . . ? H40A C401 H40B 107.9 . . ? 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 Fe2 O103 1.890(3) . ? Fe2 O101 1.872(3) . ? Fe2 N102 1.928(3) . ? Fe2 N101 1.967(4) . ? Fe2 N104 1.928(3) . ? Fe2 N103 1.976(3) . ? Fe1 O1 1.906(3) . ? Fe1 O3 1.919(3) . ? Fe1 N2 2.115(3) . ? Fe1 N4 2.113(4) . ? Fe1 N3 2.117(4) . ? Fe1 N1 2.156(3) . ? Cl3 C401 1.743(6) . ? Cl4 C401 1.763(6) . ? Cl1 C400 1.796(6) . ? Cl2 C400 1.723(6) . ? O102 C114 1.365(5) . ? O102 C117 1.438(5) . ? O103 C140 1.323(5) . ? O101 C112 1.315(5) . ? O200 N200 1.275(4) . ? O104 C142 1.357(5) . ? O104 C145 1.450(5) . ? O1 C12 1.313(5) . ? O2 C17 1.441(5) . ? O2 C14 1.361(5) . ? O3 C40 1.314(5) . ? O4 C42 1.364(5) . ? O4 C45 1.445(5) . ? O202 N200 1.253(5) . ? O201 N200 1.242(5) . ? N2 C8 1.418(5) . ? N2 C10 1.313(5) . ? N102 C108 1.429(5) . ? N102 C110 1.307(5) . ? N101 C109 1.374(5) . ? N101 C101 1.331(5) . ? N4 C36 1.425(5) . ? N4 C38 1.308(5) . ? N3 C37 1.374(5) . ? N3 C29 1.322(5) . ? O301 N300 1.118(6) . ? N104 C136 1.415(5) . ? N104 C138 1.301(5) . ? N103 C137 1.377(5) . ? N103 C129 1.338(5) . ? N1 C9 1.365(5) . ? N1 C1 1.326(5) . ? O302 N300 1.265(5) . ? O300 N300 1.338(6) . ? C114 C115 1.409(6) . ? C114 C113 1.377(6) . ? C32 C37 1.408(6) . ? C32 C31 1.406(6) . ? C32 C33 1.417(6) . ? C109 C108 1.418(6) . ? C109 C104 1.409(6) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C17 1.515(6) . ? C18 C19 1.532(6) . ? C116 H116 0.9500 . ? C116 C115 1.360(6) . ? C116 C111 1.429(6) . ? C108 C107 1.369(6) . ? C137 C136 1.433(5) . ? C137 C132 1.400(6) . ? C11 C10 1.428(6) . ? C11 C16 1.411(6) . ? C11 C12 1.429(6) . ? C136 C135 1.376(6) . ? C104 C105 1.426(6) . ? C104 C103 1.413(6) . ? C140 C141 1.405(6) . ? C140 C139 1.424(6) . ? C36 C37 1.423(6) . ? C36 C35 1.376(6) . ? C110 H110 0.9500 . ? C110 C111 1.423(6) . ? C115 H115 0.9500 . ? C105 H105 0.9500 . ? C105 C106 1.373(6) . ? C39 C38 1.416(6) . ? C39 C40 1.417(6) . ? C39 C44 1.414(6) . ? C8 C9 1.438(6) . ? C8 C7 1.368(6) . ? C29 H29 0.9500 . ? C29 C30 1.407(6) . ? C38 H38 0.9500 . ? C130 H130 0.9500 . ? C130 C131 1.353(6) . ? C130 C129 1.408(6) . ? C142 C141 1.383(6) . ? C142 C143 1.397(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C141 H141 0.9500 . ? C113 H113 0.9500 . ? C113 C112 1.422(6) . ? C10 H10 0.9500 . ? C41 H41 0.9500 . ? C41 C40 1.403(6) . ? C41 C42 1.383(6) . ? C118 H11A 0.9900 . ? C118 H11B 0.9900 . ? C118 C117 1.506(6) . ? C118 C119 1.530(6) . ? C131 H131 0.9500 . ? C131 C132 1.427(6) . ? C16 H16 0.9500 . ? C16 C15 1.382(6) . ? C42 C43 1.404(6) . ? C15 H15 0.9500 . ? C15 C14 1.399(6) . ? C12 C13 1.400(6) . ? C139 C138 1.420(6) . ? C139 C144 1.425(6) . ? C135 H135 0.9500 . ? C135 C134 1.396(6) . ? C9 C4 1.412(6) . ? C132 C133 1.429(6) . ? C143 H143 0.9500 . ? C143 C144 1.355(6) . ? C111 C112 1.409(6) . ? C133 H133 0.9500 . ? C133 C134 1.378(6) . ? C102 H102 0.9500 . ? C102 C103 1.364(6) . ? C102 C101 1.398(6) . ? C117 H11C 0.9900 . ? C117 H11D 0.9900 . ? C31 H31 0.9500 . ? C31 C30 1.369(6) . ? C3 H3 0.9500 . ? C3 C4 1.415(6) . ? C3 C2 1.358(6) . ? C138 H138 0.9500 . ? C134 H134 0.9500 . ? C13 H13 0.9500 . ? C13 C14 1.387(6) . ? C4 C5 1.415(6) . ? C120 H12A 0.9900 . ? C120 H12B 0.9900 . ? C120 C119 1.523(6) . ? C120 C121 1.517(6) . ? C107 H107 0.9500 . ? C107 C106 1.402(6) . ? C1 H1 0.9500 . ? C1 C2 1.404(6) . ? C35 H35 0.9500 . ? C35 C34 1.399(6) . ? C103 H103 0.9500 . ? C122 H12C 0.9900 . ? C122 H12D 0.9900 . ? C122 C121 1.523(6) . ? C122 C123 1.522(6) . ? C2 H2 0.9500 . ? C119 H11E 0.9900 . ? C119 H11F 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C46 C47 1.519(6) . ? C46 C45 1.505(6) . ? C30 H30 0.9500 . ? C129 H129 0.9500 . ? C121 H12E 0.9900 . ? C121 H12F 0.9900 . ? C106 H106 0.9500 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C48 C47 1.510(6) . ? C48 C49 1.513(6) . ? C144 H144 0.9500 . ? C123 H12G 0.9900 . ? C123 H12H 0.9900 . ? C123 C124 1.520(6) . ? C101 H101 0.9500 . ? C154 H15A 0.9900 . ? C154 H15B 0.9900 . ? C154 C153 1.524(6) . ? C154 C155 1.520(6) . ? C7 H7 0.9500 . ? C7 C6 1.409(6) . ? C33 H33 0.9500 . ? C33 C34 1.365(7) . ? C148 H14A 0.9900 . ? C148 H14B 0.9900 . ? C148 C149 1.519(6) . ? C148 C147 1.532(6) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C126 H12I 0.9900 . ? C126 H12J 0.9900 . ? C126 C125 1.508(6) . ? C126 C127 1.532(6) . ? C125 H12K 0.9900 . ? C125 H12L 0.9900 . ? C125 C124 1.531(6) . ? C127 H12M 0.9900 . ? C127 H12N 0.9900 . ? C127 C128 1.503(6) . ? C151 H15C 0.9900 . ? C151 H15D 0.9900 . ? C151 C152 1.513(6) . ? C151 C150 1.526(6) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C44 H44 0.9500 . ? C44 C43 1.358(6) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 C24 1.523(6) . ? C25 C26 1.532(6) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 C23 1.527(6) . ? C34 H34 0.9500 . ? C153 H15E 0.9900 . ? C153 H15F 0.9900 . ? C153 C152 1.510(6) . ? C5 H5 0.9500 . ? C5 C6 1.367(6) . ? C149 H14C 0.9900 . ? C149 H14D 0.9900 . ? C149 C150 1.525(6) . ? C124 H12O 0.9900 . ? C124 H12P 0.9900 . ? C152 H15G 0.9900 . ? C152 H15H 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C51 C52 1.516(6) . ? C51 C50 1.514(6) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C53 C52 1.505(6) . ? C53 C54 1.520(6) . ? C145 H14E 0.9900 . ? C145 H14F 0.9900 . ? C145 C146 1.510(6) . ? C147 H14G 0.9900 . ? C147 H14H 0.9900 . ? C147 C146 1.526(7) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C49 C50 1.511(6) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.531(6) . ? C6 H6 0.9500 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C22 1.524(6) . ? C21 C20 1.525(7) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 C23 1.513(6) . ? C43 H43 0.9500 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 C27 1.514(6) . ? C146 H14I 0.9900 . ? C146 H14J 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C155 H15I 0.9900 . ? C155 H15J 0.9900 . ? C155 C156 1.514(7) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C150 H15K 0.9900 . ? C150 H15L 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C55 C54 1.512(7) . ? C55 C56 1.509(7) . ? C156 H15M 0.9800 . ? C156 H15N 0.9800 . ? C156 H15O 0.9800 . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C128 H12Q 0.9800 . ? C128 H12R 0.9800 . ? C128 H12S 0.9800 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.515(6) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C400 H40C 0.9900 . ? C400 H40D 0.9900 . ? C401 H40A 0.9900 . ? C401 H40B 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Fe2 O103 C140 C141 165.8(3) . . . . ? Fe2 O103 C140 C139 -13.4(5) . . . . ? Fe2 O101 C112 C113 174.4(3) . . . . ? Fe2 O101 C112 C111 -7.2(6) . . . . ? Fe2 N102 C108 C109 1.7(4) . . . . ? Fe2 N102 C108 C107 179.8(4) . . . . ? Fe2 N102 C110 C111 6.4(6) . . . . ? Fe2 N101 C109 C108 -1.0(4) . . . . ? Fe2 N101 C109 C104 179.6(3) . . . . ? Fe2 N101 C101 C102 -179.3(3) . . . . ? Fe2 N104 C136 C137 7.6(4) . . . . ? Fe2 N104 C136 C135 -173.2(4) . . . . ? Fe2 N104 C138 C139 7.9(6) . . . . ? Fe2 N103 C137 C136 -0.7(5) . . . . ? Fe2 N103 C137 C132 179.2(3) . . . . ? Fe2 N103 C129 C130 178.3(3) . . . . ? Fe1 O1 C12 C11 3.4(7) . . . . ? Fe1 O1 C12 C13 -174.4(3) . . . . ? Fe1 O3 C40 C39 -2.0(6) . . . . ? Fe1 O3 C40 C41 179.0(3) . . . . ? Fe1 N2 C8 C9 -3.0(5) . . . . ? Fe1 N2 C8 C7 176.7(4) . . . . ? Fe1 N2 C10 C11 -5.2(6) . . . . ? Fe1 N4 C36 C37 9.6(4) . . . . ? Fe1 N4 C36 C35 -165.6(3) . . . . ? Fe1 N4 C38 C39 5.5(6) . . . . ? Fe1 N3 C37 C32 172.8(3) . . . . ? Fe1 N3 C37 C36 -5.0(4) . . . . ? Fe1 N3 C29 C30 -175.6(3) . . . . ? Fe1 N1 C9 C8 -2.3(5) . . . . ? Fe1 N1 C9 C4 178.0(3) . . . . ? Fe1 N1 C1 C2 -177.0(3) . . . . ? O102 C114 C115 C116 175.3(4) . . . . ? O102 C114 C113 C112 -175.4(4) . . . . ? O103 Fe2 O101 C112 -75.3(3) . . . . ? O103 C140 C141 C142 176.6(4) . . . . ? O103 C140 C139 C138 2.5(7) . . . . ? O103 C140 C139 C144 -173.8(4) . . . . ? O101 Fe2 O103 C140 -69.7(3) . . . . ? O104 C142 C141 C140 177.7(4) . . . . ? O104 C142 C143 C144 -175.0(4) . . . . ? O104 C145 C146 C147 81.1(5) . . . . ? O1 C12 C13 C14 177.2(4) . . . . ? O4 C42 C43 C44 178.6(4) . . . . ? N2 C8 C9 N1 3.5(6) . . . . ? N2 C8 C9 C4 -176.8(4) . . . . ? N2 C8 C7 C6 176.3(4) . . . . ? N102 Fe2 O103 C140 -165.2(3) . . . . ? N102 Fe2 O101 C112 11.4(3) . . . . ? N102 C108 C107 C106 -177.1(4) . . . . ? N102 C110 C111 C116 -179.1(4) . . . . ? N102 C110 C111 C112 1.9(7) . . . . ? N101 Fe2 O103 C140 111.7(3) . . . . ? N101 C109 C108 N102 -0.4(5) . . . . ? N101 C109 C108 C107 -178.7(4) . . . . ? N101 C109 C104 C105 177.9(4) . . . . ? N101 C109 C104 C103 0.5(6) . . . . ? N4 C36 C37 N3 -3.0(5) . . . . ? N4 C36 C37 C32 179.1(3) . . . . ? N4 C36 C35 C34 178.3(4) . . . . ? N3 C29 C30 C31 4.3(6) . . . . ? N104 Fe2 O103 C140 16.3(3) . . . . ? N104 Fe2 O101 C112 -169.7(3) . . . . ? N104 C136 C135 C134 -176.8(4) . . . . ? N103 Fe2 O101 C112 107.1(3) . . . . ? N103 C137 C136 N104 -4.4(5) . . . . ? N103 C137 C136 C135 176.3(4) . . . . ? N103 C137 C132 C131 3.5(6) . . . . ? N103 C137 C132 C133 -177.4(4) . . . . ? N1 C9 C4 C3 -0.6(6) . . . . ? N1 C9 C4 C5 179.6(4) . . . . ? N1 C1 C2 C3 -0.6(7) . . . . ? C114 O102 C117 C118 167.4(4) . . . . ? C114 C113 C112 O101 178.2(4) . . . . ? C114 C113 C112 C111 -0.3(6) . . . . ? C32 C31 C30 C29 -0.3(6) . . . . ? C32 C33 C34 C35 -3.7(7) . . . . ? C109 N101 C101 C102 -0.4(6) . . . . ? C109 C108 C107 C106 0.8(6) . . . . ? C109 C104 C105 C106 0.8(6) . . . . ? C109 C104 C103 C102 -1.7(6) . . . . ? C18 C19 C20 C21 58.2(6) . . . . ? C116 C111 C112 O101 179.5(4) . . . . ? C116 C111 C112 C113 -2.2(6) . . . . ? C108 N102 C110 C111 -179.3(4) . . . . ? C108 C109 C104 C105 -1.5(6) . . . . ? C108 C109 C104 C103 -178.8(4) . . . . ? C108 C107 C106 C105 -1.5(7) . . . . ? C137 N103 C129 C130 1.8(6) . . . . ? C137 C136 C135 C134 2.4(6) . . . . ? C137 C132 C133 C134 -0.2(6) . . . . ? C11 C16 C15 C14 -1.6(7) . . . . ? C11 C12 C13 C14 -0.7(7) . . . . ? C136 N104 C138 C139 -178.9(4) . . . . ? C136 C137 C132 C131 -176.6(4) . . . . ? C136 C137 C132 C133 2.5(6) . . . . ? C136 C135 C134 C133 -0.2(7) . . . . ? C104 C109 C108 N102 178.9(4) . . . . ? C104 C109 C108 C107 0.7(6) . . . . ? C104 C105 C106 C107 0.7(7) . . . . ? C140 C139 C138 N104 0.3(7) . . . . ? C140 C139 C144 C143 -4.4(6) . . . . ? C36 N4 C38 C39 -176.6(4) . . . . ? C36 C35 C34 C33 1.2(7) . . . . ? C37 N3 C29 C30 -4.4(6) . . . . ? C37 C32 C31 C30 -3.2(6) . . . . ? C37 C32 C33 C34 1.6(6) . . . . ? C37 C36 C35 C34 3.3(6) . . . . ? C110 N102 C108 C109 -173.2(4) . . . . ? C110 N102 C108 C107 4.9(7) . . . . ? C110 C111 C112 O101 -1.6(7) . . . . ? C110 C111 C112 C113 176.8(4) . . . . ? C115 C114 C113 C112 3.1(6) . . . . ? C115 C116 C111 C110 -177.1(4) . . . . ? C115 C116 C111 C112 2.0(6) . . . . ? C105 C104 C103 C102 -178.9(4) . . . . ? C39 C44 C43 C42 -0.4(7) . . . . ? C8 N2 C10 C11 178.9(4) . . . . ? C8 C9 C4 C3 179.7(4) . . . . ? C8 C9 C4 C5 -0.1(6) . . . . ? C8 C7 C6 C5 1.2(7) . . . . ? C29 N3 C37 C32 0.6(6) . . . . ? C29 N3 C37 C36 -177.1(3) . . . . ? C38 N4 C36 C37 -168.5(4) . . . . ? C38 N4 C36 C35 16.2(6) . . . . ? C38 C39 C40 O3 -1.0(6) . . . . ? C38 C39 C40 C41 178.1(4) . . . . ? C38 C39 C44 C43 -177.4(4) . . . . ? C130 C131 C132 C137 -1.3(6) . . . . ? C130 C131 C132 C133 179.6(4) . . . . ? C142 O104 C145 C146 -166.8(4) . . . . ? C142 C143 C144 C139 -1.3(7) . . . . ? C17 O2 C14 C15 -5.9(6) . . . . ? C17 O2 C14 C13 173.7(4) . . . . ? C17 C18 C19 C20 -176.2(4) . . . . ? C141 C140 C139 C138 -176.7(4) . . . . ? C141 C140 C139 C144 7.0(6) . . . . ? C141 C142 C143 C144 4.4(7) . . . . ? C113 C114 C115 C116 -3.4(6) . . . . ? C10 N2 C8 C9 173.3(4) . . . . ? C10 N2 C8 C7 -7.1(7) . . . . ? C10 C11 C16 C15 -177.9(4) . . . . ? C10 C11 C12 O1 1.2(7) . . . . ? C10 C11 C12 C13 179.0(4) . . . . ? C41 C42 C43 C44 0.1(6) . . . . ? C131 C130 C129 N103 0.2(7) . . . . ? C131 C132 C133 C134 178.8(4) . . . . ? C40 C39 C38 N4 -1.2(7) . . . . ? C40 C39 C44 C43 -0.1(6) . . . . ? C40 C41 C42 O4 -177.6(4) . . . . ? C40 C41 C42 C43 0.7(6) . . . . ? C16 C11 C10 N2 179.1(4) . . . . ? C16 C11 C12 O1 -177.6(4) . . . . ? C16 C11 C12 C13 0.2(6) . . . . ? C16 C15 C14 O2 -179.2(4) . . . . ? C16 C15 C14 C13 1.1(7) . . . . ? C42 O4 C45 C46 175.0(3) . . . . ? C42 C41 C40 O3 177.8(4) . . . . ? C42 C41 C40 C39 -1.3(6) . . . . ? C12 C11 C10 N2 0.3(7) . . . . ? C12 C11 C16 C15 0.9(7) . . . . ? C12 C13 C14 O2 -179.7(4) . . . . ? C12 C13 C14 C15 0.0(7) . . . . ? C139 C140 C141 C142 -4.2(6) . . . . ? C9 N1 C1 C2 -1.1(6) . . . . ? C9 C8 C7 C6 -4.1(7) . . . . ? C9 C4 C5 C6 -2.8(7) . . . . ? C132 C137 C136 N104 175.7(4) . . . . ? C132 C137 C136 C135 -3.6(6) . . . . ? C132 C133 C134 C135 -1.0(7) . . . . ? C143 C142 C141 C140 -1.6(6) . . . . ? C111 C116 C115 C114 0.8(7) . . . . ? C117 O102 C114 C115 173.7(4) . . . . ? C117 O102 C114 C113 -7.7(6) . . . . ? C117 C118 C119 C120 163.5(4) . . . . ? C31 C32 C37 N3 3.1(6) . . . . ? C31 C32 C37 C36 -179.2(4) . . . . ? C31 C32 C33 C34 -176.2(4) . . . . ? C3 C4 C5 C6 177.4(4) . . . . ? C138 N104 C136 C137 -166.3(4) . . . . ? C138 N104 C136 C135 12.9(7) . . . . ? C138 C139 C144 C143 179.1(4) . . . . ? C4 C3 C2 C1 1.6(7) . . . . ? C4 C5 C6 C7 2.3(7) . . . . ? C1 N1 C9 C8 -178.6(4) . . . . ? C1 N1 C9 C4 1.7(6) . . . . ? C35 C36 C37 N3 172.6(4) . . . . ? C35 C36 C37 C32 -5.3(6) . . . . ? C103 C104 C105 C106 178.0(4) . . . . ? C103 C102 C101 N101 -0.8(7) . . . . ? C14 O2 C17 C18 -178.2(4) . . . . ? C122 C123 C124 C125 179.2(4) . . . . ? C2 C3 C4 C9 -1.1(7) . . . . ? C2 C3 C4 C5 178.8(4) . . . . ? C119 C118 C117 O102 167.0(4) . . . . ? C119 C120 C121 C122 172.3(4) . . . . ? C129 N103 C137 C136 176.4(4) . . . . ? C129 N103 C137 C132 -3.7(6) . . . . ? C129 C130 C131 C132 -0.4(6) . . . . ? C121 C120 C119 C118 174.2(4) . . . . ? C121 C122 C123 C124 177.7(4) . . . . ? C48 C49 C50 C51 -173.2(4) . . . . ? C144 C139 C138 N104 176.6(4) . . . . ? C123 C122 C121 C120 179.0(4) . . . . ? C101 N101 C109 C108 179.9(4) . . . . ? C101 N101 C109 C104 0.5(6) . . . . ? C101 C102 C103 C104 1.9(6) . . . . ? C154 C153 C152 C151 -178.3(4) . . . . ? C7 C8 C9 N1 -176.2(4) . . . . ? C7 C8 C9 C4 3.5(6) . . . . ? C33 C32 C37 N3 -174.9(4) . . . . ? C33 C32 C37 C36 2.8(6) . . . . ? C33 C32 C31 C30 174.7(4) . . . . ? C148 C149 C150 C151 -174.4(4) . . . . ? C148 C147 C146 C145 -61.8(5) . . . . ? C47 C46 C45 O4 -58.9(5) . . . . ? C47 C48 C49 C50 -176.0(4) . . . . ? C126 C125 C124 C123 179.9(4) . . . . ? C125 C126 C127 C128 -178.3(4) . . . . ? C127 C126 C125 C124 179.5(4) . . . . ? C45 O4 C42 C41 -0.5(6) . . . . ? C45 O4 C42 C43 -178.9(4) . . . . ? C45 C46 C47 C48 -172.7(4) . . . . ? C44 C39 C38 N4 175.8(4) . . . . ? C44 C39 C40 O3 -178.1(4) . . . . ? C44 C39 C40 C41 1.0(6) . . . . ? C25 C24 C23 C22 -176.6(4) . . . . ? C25 C26 C27 C28 -179.0(4) . . . . ? C24 C25 C26 C27 -179.4(4) . . . . ? C153 C154 C155 C156 180.0(4) . . . . ? C149 C148 C147 C146 -170.9(4) . . . . ? C152 C151 C150 C149 -178.9(4) . . . . ? C145 O104 C142 C141 -9.7(6) . . . . ? C145 O104 C142 C143 169.7(4) . . . . ? C147 C148 C149 C150 -178.5(4) . . . . ? C49 C48 C47 C46 -174.4(4) . . . . ? C19 C18 C17 O2 174.1(4) . . . . ? C21 C22 C23 C24 171.5(4) . . . . ? C22 C21 C20 C19 155.1(4) . . . . ? C26 C25 C24 C23 178.0(4) . . . . ? C155 C154 C153 C152 179.7(4) . . . . ? C52 C51 C50 C49 -178.3(4) . . . . ? C52 C53 C54 C55 -178.3(4) . . . . ? C50 C51 C52 C53 -178.6(4) . . . . ? C150 C151 C152 C153 179.7(4) . . . . ? C54 C53 C52 C51 -177.2(4) . . . . ? C20 C21 C22 C23 -175.0(4) . . . . ? C56 C55 C54 C53 177.9(4) . . . . ?