#------------------------------------------------------------------------------ #$Date: 2015-10-09 11:42:49 +0300 (Fri, 09 Oct 2015) $ #$Revision: 161335 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/03/59/7035956.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_7035956 loop_ _publ_author_name 'Adhikary, Amit' 'Jena, Himanshu Sekhar' 'Konar, Sanjit' _publ_section_title ; A family of Fe(3+) based double-stranded helicates showing a magnetocaloric effect, and Rhodamine B dye and DNA binding activities. ; _journal_issue 35 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 15531 _journal_page_last 15543 _journal_paper_doi 10.1039/c5dt01569c _journal_volume 44 _journal_year 2015 _chemical_formula_sum 'C38 H50 Cl2 Fe2 N8 O14' _chemical_formula_weight 1025.44 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2015-07-14 deposited with the CCDC. 2015-07-24 downloaded from the CCDC. ; _cell_angle_alpha 106.9900(17) _cell_angle_beta 92.5610(17) _cell_angle_gamma 113.645(2) _cell_formula_units_Z 2 _cell_length_a 12.8832(6) _cell_length_b 13.5040(6) _cell_length_c 15.2650(7) _cell_measurement_reflns_used 14028 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 2.50 _cell_measurement_theta_min 26.37 _cell_volume 2286.53(19) _computing_cell_refinement 'Bruker SAINT V7.60A (Bruker, 2008)' _computing_data_collection 'Bruker SMART V5.631 (Bruker, 2002)' _computing_data_reduction 'Bruker SAINT V7.60A (Bruker, 2008)' _computing_molecular_graphics 'SHELXS-97 (Sheldrick, 2008)' _computing_publication_material 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 1.00 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_av_unetI/netI 0.0350 _diffrn_reflns_laue_measured_fraction_full 1.00 _diffrn_reflns_laue_measured_fraction_max 1.00 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 12574 _diffrn_reflns_point_group_measured_fraction_full 1.00 _diffrn_reflns_point_group_measured_fraction_max 1.00 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 2.502 _exptl_absorpt_coefficient_mu 0.826 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5720 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Brown _exptl_crystal_density_diffrn 1.489 _exptl_crystal_description Diamond _exptl_crystal_F_000 1060 _exptl_crystal_size_max 0.420 _exptl_crystal_size_mid 0.340 _exptl_crystal_size_min 0.240 _refine_diff_density_max 1.070 _refine_diff_density_min -0.561 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 612 _refine_ls_number_reflns 9336 _refine_ls_number_restraints 186 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.0522 _refine_ls_R_factor_gt 0.0419 _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^)+(0.0704P)^2^+2.5661P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1170 _refine_ls_wR_factor_ref 0.1251 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6862 _reflns_number_total 9336 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5dt01569c2.cif _cod_data_source_block Complex4 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius Adding full bibliography for 7035953--7035956.cif. ; _cod_database_code 7035956 _audit_block_doi 10.5517/cc12dpgm _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.723 _shelx_estimated_absorpt_t_max 0.826 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL A1 in P-1 CELL 0.71073 12.8832 13.504 15.265 106.99 92.561 113.645 ZERR 2 0.0006 0.0006 0.0007 0.0017 0.0017 0.0023 LATT 1 SFAC C H N O Cl Fe UNIT 76 100 16 28 4 4 SIZE 0.42 0.34 0.24 DELU RIGU O1AA O0AA L.S. 100 PLAN 2 TEMP -109.95 ACTA 50 BOND FMAP 2 MORE -1 BOND $H CONF SHEL 999 0.8 REM REM REM WGHT 0.070400 2.566100 FVAR 0.50114 0.50000 AFIX 6 O15 4 0.724986 0.806436 0.004590 10.65000 0.05288 0.04259 = 0.02124 0.01428 0.00007 0.02205 H 2 0.732924 0.779190 0.048232 11.00000 -1.50000 HA 2 0.770999 0.879419 0.022657 11.00000 -1.50000 AFIX 0 FE1 6 0.750461 0.215909 0.919352 11.00000 0.01446 0.02062 = 0.01710 0.00777 0.00350 0.00819 FE2 6 0.683098 -0.171563 0.546321 11.00000 0.01919 0.01831 = 0.01867 0.00987 0.00486 0.00660 CL1 5 0.778934 0.721827 0.162847 11.00000 0.02367 0.04205 = 0.03508 0.01004 0.00464 0.01515 CL2 5 0.937689 0.152302 0.287238 11.00000 0.02920 0.03400 = 0.02724 0.01178 0.00890 0.01713 O1 4 0.741777 0.196109 1.038063 11.00000 0.01721 0.03199 = 0.02046 0.01176 0.00393 0.00995 O2 4 0.692825 0.174501 0.776583 11.00000 0.01884 0.03122 = 0.01992 0.01161 0.00543 0.01282 O3 4 0.619825 -0.046024 0.594625 11.00000 0.02510 0.02460 = 0.02330 0.01376 0.00812 0.01186 O4 4 0.781117 -0.236690 0.493991 11.00000 0.02863 0.02153 = 0.03272 0.01460 0.01300 0.01132 O5 4 0.773140 0.370264 0.949962 11.00000 0.02443 0.02346 = 0.02771 0.00993 0.00839 0.01248 O6 4 0.790728 0.074396 0.880477 11.00000 0.01494 0.02031 = 0.02283 0.00892 0.00503 0.00809 O7 4 0.791067 -0.092518 0.678337 11.00000 0.02109 0.01892 = 0.02317 0.01094 0.00215 0.00614 O8 4 0.546541 -0.266321 0.455041 11.00000 0.02534 0.02638 = 0.02259 0.01210 0.00117 0.00480 O9 4 0.369165 0.478195 0.753762 11.00000 0.08302 0.07006 = 0.15662 0.05956 0.07081 0.04578 AFIX 147 HB 2 0.326307 0.407637 0.739289 11.00000 -1.50000 AFIX 0 O10 4 0.799389 0.212549 0.430921 11.00000 0.04684 0.03216 = 0.03463 0.01979 0.02151 0.02538 AFIX 147 HC 2 0.839214 0.198900 0.391064 11.00000 -1.50000 AFIX 6 O11 4 0.607373 0.635984 0.828510 11.00000 0.05195 0.04769 = 0.03899 0.02812 0.01408 0.02006 HD 2 0.537498 0.583359 0.820564 11.00000 -1.50000 HE 2 0.631631 0.677302 0.887295 11.00000 -1.50000 AFIX 6 O12 4 0.292784 0.074107 0.756230 11.00000 0.02167 0.03820 = 0.04021 0.00891 0.00030 0.01310 HF 2 0.234233 0.009886 0.751007 11.00000 -1.50000 HG 2 0.272503 0.130111 0.772623 11.00000 -1.50000 AFIX 6 O13 4 0.846714 0.042780 0.063960 11.00000 0.06641 0.05612 = 0.02957 0.01839 0.01124 0.04492 HH 2 0.868798 0.072081 0.124199 11.00000 -1.50000 HI 2 0.812827 0.079401 0.045604 11.00000 -1.50000 AFIX 0 N1 3 0.568620 0.149023 0.902290 11.00000 0.01771 0.02197 = 0.01682 0.00744 0.00184 0.00874 N2 3 0.516446 0.129826 0.813459 11.00000 0.01602 0.02902 = 0.01819 0.00966 0.00218 0.01055 AFIX 43 HJ 2 0.442348 0.110034 0.798704 11.00000 -1.20000 AFIX 0 N3 3 0.731176 0.041980 0.506171 11.00000 0.02134 0.02048 = 0.02189 0.01263 0.00463 0.01070 AFIX 43 HK 2 0.756431 0.097458 0.482307 11.00000 -1.20000 AFIX 0 N4 3 0.766505 -0.045981 0.485658 11.00000 0.02000 0.01984 = 0.01678 0.00888 0.00224 0.00811 N5 3 0.921747 0.280445 0.894011 11.00000 0.01942 0.01965 = 0.01851 0.00645 0.00382 0.01012 N6 3 0.967778 0.200986 0.879594 11.00000 0.01440 0.02019 = 0.02367 0.00687 0.00345 0.00914 AFIX 43 HL 2 1.040738 0.219316 0.875867 11.00000 -1.20000 AFIX 0 N7 3 0.671501 -0.246019 0.710232 11.00000 0.02097 0.01773 = 0.01680 0.00861 0.00289 0.00620 AFIX 43 HM 2 0.652338 -0.287319 0.747113 11.00000 -1.20000 AFIX 0 N8 3 0.603055 -0.277709 0.624711 11.00000 0.01753 0.01882 = 0.01778 0.00729 0.00269 0.00739 C1 1 0.659972 0.174489 1.089598 11.00000 0.02314 0.01959 = 0.01861 0.00744 0.00610 0.01120 C2 1 0.690858 0.181136 1.181761 11.00000 0.02622 0.03309 = 0.02159 0.01016 0.00268 0.01775 AFIX 43 HN 2 0.769109 0.203473 1.206106 11.00000 -1.20000 AFIX 0 C3 1 0.608495 0.155501 1.237018 11.00000 0.03561 0.02967 = 0.01869 0.01113 0.00789 0.01920 AFIX 43 HO 2 0.630909 0.160387 1.298847 11.00000 -1.20000 AFIX 0 C4 1 0.492989 0.122576 1.203195 11.00000 0.03139 0.02879 = 0.02329 0.01261 0.01502 0.01741 AFIX 43 HP 2 0.436806 0.104103 1.241321 11.00000 -1.20000 AFIX 0 C5 1 0.461258 0.117130 1.113967 11.00000 0.02286 0.02584 = 0.02419 0.01100 0.00921 0.01287 AFIX 43 HQ 2 0.382687 0.095053 1.090861 11.00000 -1.20000 AFIX 0 C6 1 0.543676 0.143852 1.056146 11.00000 0.02077 0.01919 = 0.01890 0.00736 0.00501 0.01100 C7 1 0.501601 0.130149 0.962200 11.00000 0.01644 0.02265 = 0.02172 0.00869 0.00411 0.00905 AFIX 43 HR 2 0.421547 0.106333 0.943521 11.00000 -1.20000 AFIX 0 C8 1 0.586937 0.143619 0.752416 11.00000 0.02215 0.01819 = 0.02011 0.00825 0.00397 0.01038 C9 1 0.532479 0.118224 0.654375 11.00000 0.02264 0.02899 = 0.02050 0.00973 0.00371 0.01529 AFIX 23 HS 2 0.496808 0.171044 0.654872 11.00000 -1.20000 HT 2 0.470476 0.038764 0.630753 11.00000 -1.20000 AFIX 0 C10 1 0.618858 0.131092 0.588459 11.00000 0.02684 0.02724 = 0.01959 0.01323 0.00660 0.01491 AFIX 23 HU 2 0.583626 0.132941 0.530329 11.00000 -1.20000 HV 2 0.687503 0.205434 0.617767 11.00000 -1.20000 AFIX 0 C11 1 0.656713 0.036309 0.564260 11.00000 0.01864 0.02443 = 0.01488 0.00768 -0.00032 0.00894 C12 1 0.848583 -0.035437 0.437475 11.00000 0.01882 0.01968 = 0.01602 0.00874 0.00147 0.00492 AFIX 43 HW 2 0.877351 0.028654 0.416594 11.00000 -1.20000 AFIX 0 C13 1 0.897844 -0.116014 0.414302 11.00000 0.02036 0.02346 = 0.01301 0.00501 0.00118 0.00858 C14 1 0.987355 -0.093836 0.363121 11.00000 0.02165 0.02719 = 0.01538 0.00714 0.00244 0.00817 AFIX 43 HX 2 1.010453 -0.028906 0.343311 11.00000 -1.20000 AFIX 0 C15 1 1.042469 -0.164443 0.341005 11.00000 0.02086 0.03604 = 0.01878 0.00778 0.00306 0.01191 AFIX 43 HY 2 1.103562 -0.147867 0.306981 11.00000 -1.20000 AFIX 0 C16 1 1.007413 -0.260272 0.369182 11.00000 0.02702 0.03502 = 0.02537 0.00620 0.00367 0.01699 AFIX 43 HZ 2 1.044225 -0.309870 0.353274 11.00000 -1.20000 AFIX 0 C17 1 0.919780 -0.284370 0.419999 11.00000 0.03227 0.02329 = 0.02982 0.01073 0.00693 0.01358 AFIX 43 H0AA 2 0.897277 -0.350129 0.438662 11.00000 -1.20000 AFIX 0 C18 1 0.863316 -0.212122 0.444470 11.00000 0.02212 0.02346 = 0.01813 0.00646 0.00319 0.00905 C19 1 0.838738 0.456090 0.923148 11.00000 0.02374 0.02014 = 0.01794 0.00554 -0.00004 0.00891 C20 1 0.809213 0.547759 0.931708 11.00000 0.03013 0.03030 = 0.02902 0.00896 0.00205 0.01780 AFIX 43 H1AA 2 0.742497 0.546648 0.956363 11.00000 -1.20000 AFIX 0 C21 1 0.875096 0.638498 0.905072 11.00000 0.03847 0.02231 = 0.03266 0.00858 -0.00513 0.01475 AFIX 43 H2AA 2 0.851954 0.698129 0.909930 11.00000 -1.20000 AFIX 0 C22 1 0.975167 0.645187 0.871061 11.00000 0.03492 0.02442 = 0.03466 0.01473 -0.00265 0.00809 AFIX 43 H3AA 2 1.020251 0.708798 0.853074 11.00000 -1.20000 AFIX 0 C23 1 1.007920 0.558193 0.863851 11.00000 0.02725 0.02358 = 0.02778 0.01104 0.00292 0.00770 AFIX 43 H4AA 2 1.076748 0.562721 0.841473 11.00000 -1.20000 AFIX 0 C24 1 0.941221 0.462749 0.889050 11.00000 0.02127 0.01869 = 0.01995 0.00535 -0.00194 0.00600 C25 1 0.981124 0.375500 0.880104 11.00000 0.01853 0.02290 = 0.01812 0.00583 0.00263 0.00758 AFIX 43 H5AA 2 1.054343 0.388435 0.863230 11.00000 -1.20000 AFIX 0 C26 1 0.893591 0.095894 0.871923 11.00000 0.01901 0.02097 = 0.01136 0.00494 0.00118 0.00869 C27 1 0.938319 0.006082 0.855276 11.00000 0.01808 0.02151 = 0.02008 0.00634 0.00199 0.01051 AFIX 23 H6AA 2 0.986903 0.020109 0.913731 11.00000 -1.20000 H7AA 2 0.987943 0.014367 0.807708 11.00000 -1.20000 AFIX 0 C28 1 0.845145 -0.115065 0.823339 11.00000 0.02133 0.01997 = 0.02110 0.00857 0.00231 0.00886 AFIX 23 H8AA 2 0.797555 -0.124036 0.872165 11.00000 -1.20000 H9AA 2 0.881701 -0.168210 0.816744 11.00000 -1.20000 AFIX 0 C29 1 0.767104 -0.149881 0.732385 11.00000 0.01853 0.01808 = 0.01875 0.00625 0.00612 0.01042 C30 1 0.505713 -0.367088 0.602566 11.00000 0.02255 0.02072 = 0.02193 0.00905 0.00784 0.01068 AFIX 43 H0BA 2 0.484397 -0.406425 0.646009 11.00000 -1.20000 AFIX 0 C31 1 0.427322 -0.410889 0.515885 11.00000 0.01940 0.01686 = 0.02226 0.00426 0.00341 0.00762 C32 1 0.324979 -0.510221 0.501069 11.00000 0.02288 0.01966 = 0.02960 0.00739 0.00413 0.00747 AFIX 43 H1BA 2 0.309331 -0.543477 0.548709 11.00000 -1.20000 AFIX 0 C33 1 0.246167 -0.560814 0.418107 11.00000 0.02002 0.01832 = 0.03567 0.00334 0.00036 0.00422 AFIX 43 H2BA 2 0.176442 -0.627419 0.408921 11.00000 -1.20000 AFIX 0 C34 1 0.271637 -0.511609 0.348357 11.00000 0.02845 0.02602 = 0.02633 0.00042 -0.00404 0.01075 AFIX 43 H3BA 2 0.218641 -0.545841 0.291038 11.00000 -1.20000 AFIX 0 C35 1 0.371386 -0.415073 0.360871 11.00000 0.03046 0.02648 = 0.02028 0.00576 -0.00015 0.00956 AFIX 43 H4BA 2 0.386596 -0.384347 0.311752 11.00000 -1.20000 AFIX 0 C36 1 0.452017 -0.360315 0.445186 11.00000 0.02155 0.01871 = 0.02461 0.00671 0.00290 0.00896 C37 1 0.306254 0.540172 0.785051 11.00000 0.05721 0.04106 = 0.09719 0.01593 0.02082 0.02136 AFIX 137 H5BA 2 0.299414 0.546288 0.849900 11.00000 -1.50000 H6BA 2 0.229182 0.500665 0.746150 11.00000 -1.50000 H7BA 2 0.345793 0.617275 0.781169 11.00000 -1.50000 AFIX 0 C38 1 0.831652 0.332322 0.465959 11.00000 0.06307 0.03488 = 0.05006 0.01767 0.01783 0.02793 AFIX 137 H8BA 2 0.785268 0.348258 0.512525 11.00000 -1.50000 H9BA 2 0.818499 0.358282 0.414685 11.00000 -1.50000 H0CA 2 0.913489 0.373213 0.494887 11.00000 -1.50000 AFIX 0 PART 2 O1AA 4 0.413573 0.314995 0.993473 10.20000 0.01627 0.03612 = 0.01532 0.00527 -0.00465 0.01097 O0AA 4 0.510414 0.408489 0.972377 10.15000 0.00985 0.05408 = 0.04403 0.01819 0.00163 0.00773 HKLF 4 REM A1 in P-1 REM R1 = 0.0419 for 6862 Fo > 4sig(Fo) and 0.0522 for all 9336 data REM 612 parameters refined using 186 restraints END WGHT 0.0703 2.5628 REM Highest difference peak 1.070, deepest hole -0.561, 1-sigma level 0.078 Q1 1 0.5152 0.4166 0.8419 11.00000 0.05 1.07 Q2 1 0.8003 0.7823 0.1436 11.00000 0.05 0.84 ; _shelx_res_checksum 22930 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 O15 O 0.7250(4) 0.8064(4) 0.0046(2) 0.0378(9) Uani 0.65 1 d G . P . . H H 0.7329 0.7792 0.0482 0.057 Uiso 1 1 d G U . . . HA H 0.7710 0.8794 0.0227 0.057 Uiso 1 1 d G U . . . Fe1 Fe 0.75046(3) 0.21591(4) 0.91935(3) 0.01684(11) Uani 1 1 d . U . . . Fe2 Fe 0.68310(3) -0.17156(4) 0.54632(3) 0.01833(11) Uani 1 1 d . U . . . Cl1 Cl 0.77893(7) 0.72183(8) 0.16285(6) 0.03404(19) Uani 1 1 d . . . . . Cl2 Cl 0.93769(7) 0.15230(7) 0.28724(5) 0.02850(18) Uani 1 1 d . . . . . O1 O 0.74178(17) 0.19611(19) 1.03806(13) 0.0228(4) Uani 1 1 d . U . . . O2 O 0.69283(17) 0.17450(19) 0.77658(13) 0.0219(4) Uani 1 1 d . U . . . O3 O 0.61982(18) -0.04602(19) 0.59463(13) 0.0225(4) Uani 1 1 d . U . . . O4 O 0.78112(19) -0.23669(19) 0.49399(15) 0.0259(5) Uani 1 1 d . U . . . O5 O 0.77314(18) 0.37026(19) 0.94996(14) 0.0241(4) Uani 1 1 d . U . . . O6 O 0.79073(16) 0.07440(18) 0.88048(13) 0.0188(4) Uani 1 1 d . U . . . O7 O 0.79107(17) -0.09252(18) 0.67834(13) 0.0211(4) Uani 1 1 d . U . . . O8 O 0.54654(18) -0.26632(19) 0.45504(14) 0.0262(5) Uani 1 1 d . U . . . O9 O 0.3692(4) 0.4782(4) 0.7538(4) 0.0921(15) Uani 1 1 d . U . . . HB H 0.3263 0.4076 0.7393 0.138 Uiso 1 1 calc R U . . . O10 O 0.7994(2) 0.2125(2) 0.43092(16) 0.0325(5) Uani 1 1 d . U . . . HC H 0.8392 0.1989 0.3911 0.049 Uiso 1 1 calc R U . . . O11 O 0.6074(3) 0.6360(3) 0.82851(18) 0.0433(6) Uani 1 1 d G . . . . HD H 0.5375 0.5834 0.8206 0.065 Uiso 1 1 d G U . . . HE H 0.6316 0.6773 0.8873 0.065 Uiso 1 1 d G U . . . O12 O 0.2928(2) 0.0741(2) 0.75623(17) 0.0346(5) Uani 1 1 d G . . . . HF H 0.2342 0.0099 0.7510 0.052 Uiso 1 1 d G U . . . HG H 0.2725 0.1301 0.7726 0.052 Uiso 1 1 d G U . . . O13 O 0.8467(3) 0.0428(2) 0.06396(16) 0.0434(7) Uani 1 1 d G . . . . HH H 0.8688 0.0721 0.1242 0.065 Uiso 1 1 d G U . . . HI H 0.8128 0.0794 0.0456 0.065 Uiso 1 1 d G U . . . N1 N 0.5686(2) 0.1490(2) 0.90229(15) 0.0186(5) Uani 1 1 d . U . . . N2 N 0.5164(2) 0.1298(2) 0.81346(15) 0.0204(5) Uani 1 1 d . U . . . HJ H 0.4423 0.1100 0.7987 0.025 Uiso 1 1 calc R U . . . N3 N 0.7312(2) 0.0420(2) 0.50617(16) 0.0193(5) Uani 1 1 d . U . . . HK H 0.7564 0.0975 0.4823 0.023 Uiso 1 1 calc R U . . . N4 N 0.7665(2) -0.0460(2) 0.48566(15) 0.0184(5) Uani 1 1 d . U . . . N5 N 0.9217(2) 0.2804(2) 0.89401(15) 0.0186(5) Uani 1 1 d . U . . . N6 N 0.9678(2) 0.2010(2) 0.87959(16) 0.0190(5) Uani 1 1 d . U . . . HL H 1.0407 0.2193 0.8759 0.023 Uiso 1 1 calc R U . . . N7 N 0.6715(2) -0.2460(2) 0.71023(15) 0.0186(5) Uani 1 1 d . U . . . HM H 0.6523 -0.2873 0.7471 0.022 Uiso 1 1 calc R U . . . N8 N 0.6031(2) -0.2777(2) 0.62471(15) 0.0180(5) Uani 1 1 d . U . . . C1 C 0.6600(3) 0.1745(3) 1.08960(19) 0.0195(6) Uani 1 1 d . U . . . C2 C 0.6909(3) 0.1811(3) 1.18176(19) 0.0251(6) Uani 1 1 d . U . . . HN H 0.7691 0.2035 1.2061 0.030 Uiso 1 1 calc R U . . . C3 C 0.6085(3) 0.1555(3) 1.2370(2) 0.0254(7) Uani 1 1 d . U . . . HO H 0.6309 0.1604 1.2988 0.031 Uiso 1 1 calc R U . . . C4 C 0.4930(3) 0.1226(3) 1.2032(2) 0.0251(6) Uani 1 1 d . U . . . HP H 0.4368 0.1041 1.2413 0.030 Uiso 1 1 calc R U . . . C5 C 0.4613(3) 0.1171(3) 1.1140(2) 0.0227(6) Uani 1 1 d . U . . . HQ H 0.3827 0.0951 1.0909 0.027 Uiso 1 1 calc R U . . . C6 C 0.5437(2) 0.1439(3) 1.05615(18) 0.0185(6) Uani 1 1 d . U . . . C7 C 0.5016(2) 0.1301(3) 0.96220(18) 0.0198(6) Uani 1 1 d . U . . . HR H 0.4215 0.1063 0.9435 0.024 Uiso 1 1 calc R U . . . C8 C 0.5869(3) 0.1436(3) 0.75242(19) 0.0192(6) Uani 1 1 d . U . . . C9 C 0.5325(3) 0.1182(3) 0.65438(19) 0.0223(6) Uani 1 1 d . U . . . HS H 0.4968 0.1710 0.6549 0.027 Uiso 1 1 calc R U . . . HT H 0.4705 0.0388 0.6308 0.027 Uiso 1 1 calc R U . . . C10 C 0.6189(3) 0.1311(3) 0.58846(19) 0.0221(6) Uani 1 1 d . U . . . HU H 0.5836 0.1329 0.5303 0.027 Uiso 1 1 calc R U . . . HV H 0.6875 0.2054 0.6178 0.027 Uiso 1 1 calc R U . . . C11 C 0.6567(2) 0.0363(3) 0.56426(18) 0.0193(6) Uani 1 1 d . U . . . C12 C 0.8486(2) -0.0354(3) 0.43748(18) 0.0188(6) Uani 1 1 d . U . . . HW H 0.8774 0.0287 0.4166 0.023 Uiso 1 1 calc R U . . . C13 C 0.8978(2) -0.1160(3) 0.41430(18) 0.0196(6) Uani 1 1 d . U . . . C14 C 0.9874(3) -0.0938(3) 0.36312(18) 0.0223(6) Uani 1 1 d . U . . . HX H 1.0105 -0.0289 0.3433 0.027 Uiso 1 1 calc R U . . . C15 C 1.0425(3) -0.1644(3) 0.34100(19) 0.0258(7) Uani 1 1 d . U . . . HY H 1.1036 -0.1479 0.3070 0.031 Uiso 1 1 calc R U . . . C16 C 1.0074(3) -0.2603(3) 0.3692(2) 0.0289(7) Uani 1 1 d . U . . . HZ H 1.0442 -0.3099 0.3533 0.035 Uiso 1 1 calc R U . . . C17 C 0.9198(3) -0.2844(3) 0.4200(2) 0.0275(7) Uani 1 1 d . U . . . H0AA H 0.8973 -0.3501 0.4387 0.033 Uiso 1 1 calc R U . . . C18 C 0.8633(3) -0.2121(3) 0.44447(19) 0.0217(6) Uani 1 1 d . U . . . C19 C 0.8387(3) 0.4561(3) 0.92315(19) 0.0212(6) Uani 1 1 d . U . . . C20 C 0.8092(3) 0.5478(3) 0.9317(2) 0.0286(7) Uani 1 1 d . U . . . H1AA H 0.7425 0.5466 0.9564 0.034 Uiso 1 1 calc R U . . . C21 C 0.8751(3) 0.6385(3) 0.9051(2) 0.0312(7) Uani 1 1 d . U . . . H2AA H 0.8520 0.6981 0.9099 0.037 Uiso 1 1 calc R U . . . C22 C 0.9752(3) 0.6452(3) 0.8711(2) 0.0322(7) Uani 1 1 d . U . . . H3AA H 1.0203 0.7088 0.8531 0.039 Uiso 1 1 calc R U . . . C23 C 1.0079(3) 0.5582(3) 0.8639(2) 0.0269(7) Uani 1 1 d . U . . . H4AA H 1.0767 0.5627 0.8415 0.032 Uiso 1 1 calc R U . . . C24 C 0.9412(3) 0.4627(3) 0.88905(19) 0.0214(6) Uani 1 1 d . U . . . C25 C 0.9811(2) 0.3755(3) 0.88010(18) 0.0206(6) Uani 1 1 d . U . . . H5AA H 1.0543 0.3884 0.8632 0.025 Uiso 1 1 calc R U . . . C26 C 0.8936(2) 0.0959(3) 0.87192(17) 0.0173(6) Uani 1 1 d . U . . . C27 C 0.9383(2) 0.0061(3) 0.85528(19) 0.0195(6) Uani 1 1 d . U . . . H6AA H 0.9869 0.0201 0.9137 0.023 Uiso 1 1 calc R U . . . H7AA H 0.9879 0.0144 0.8077 0.023 Uiso 1 1 calc R U . . . C28 C 0.8451(3) -0.1151(3) 0.82334(19) 0.0205(6) Uani 1 1 d . U . . . H8AA H 0.7976 -0.1240 0.8722 0.025 Uiso 1 1 calc R U . . . H9AA H 0.8817 -0.1682 0.8167 0.025 Uiso 1 1 calc R U . . . C29 C 0.7671(2) -0.1499(2) 0.73238(18) 0.0175(6) Uani 1 1 d . U . . . C30 C 0.5057(3) -0.3671(3) 0.60257(19) 0.0207(6) Uani 1 1 d . U . . . H0BA H 0.4844 -0.4064 0.6460 0.025 Uiso 1 1 calc R U . . . C31 C 0.4273(2) -0.4109(3) 0.51589(19) 0.0202(6) Uani 1 1 d . U . . . C32 C 0.3250(3) -0.5102(3) 0.5011(2) 0.0249(6) Uani 1 1 d . U . . . H1BA H 0.3093 -0.5435 0.5487 0.030 Uiso 1 1 calc R U . . . C33 C 0.2462(3) -0.5608(3) 0.4181(2) 0.0276(7) Uani 1 1 d . U . . . H2BA H 0.1764 -0.6274 0.4089 0.033 Uiso 1 1 calc R U . . . C34 C 0.2716(3) -0.5116(3) 0.3484(2) 0.0296(7) Uani 1 1 d . U . . . H3BA H 0.2186 -0.5458 0.2910 0.036 Uiso 1 1 calc R U . . . C35 C 0.3714(3) -0.4151(3) 0.3609(2) 0.0274(7) Uani 1 1 d . U . . . H4BA H 0.3866 -0.3843 0.3118 0.033 Uiso 1 1 calc R U . . . C36 C 0.4520(3) -0.3603(3) 0.4452(2) 0.0217(6) Uani 1 1 d . U . . . C37 C 0.3063(5) 0.5402(4) 0.7851(4) 0.0667(13) Uani 1 1 d . U . . . H5BA H 0.2994 0.5463 0.8499 0.100 Uiso 1 1 calc R U . . . H6BA H 0.2292 0.5007 0.7462 0.100 Uiso 1 1 calc R U . . . H7BA H 0.3458 0.6173 0.7812 0.100 Uiso 1 1 calc R U . . . C38 C 0.8317(4) 0.3323(4) 0.4660(3) 0.0460(10) Uani 1 1 d . U . . . H8BA H 0.7853 0.3483 0.5125 0.069 Uiso 1 1 calc R U . . . H9BA H 0.8185 0.3583 0.4147 0.069 Uiso 1 1 calc R U . . . H0CA H 0.9135 0.3732 0.4949 0.069 Uiso 1 1 calc R U . . . O1AA O 0.4136(8) 0.3150(10) 0.9935(6) 0.024(2) Uani 0.2 1 d . U P A 2 O0AA O 0.5104(12) 0.4085(16) 0.9724(11) 0.038(4) Uani 0.15 1 d . U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O15 0.053(2) 0.043(2) 0.0212(17) 0.0143(16) 0.0001(16) 0.022(2) Fe1 0.0145(2) 0.0206(2) 0.0171(2) 0.00777(16) 0.00350(14) 0.00819(19) Fe2 0.0192(2) 0.0183(2) 0.0187(2) 0.00987(17) 0.00486(15) 0.00660(19) Cl1 0.0237(4) 0.0420(5) 0.0351(4) 0.0100(4) 0.0046(3) 0.0152(4) Cl2 0.0292(4) 0.0340(5) 0.0272(4) 0.0118(3) 0.0089(3) 0.0171(4) O1 0.0172(10) 0.0320(13) 0.0205(9) 0.0118(9) 0.0039(8) 0.0099(10) O2 0.0188(10) 0.0312(13) 0.0199(9) 0.0116(9) 0.0054(8) 0.0128(10) O3 0.0251(11) 0.0246(12) 0.0233(10) 0.0138(9) 0.0081(8) 0.0119(10) O4 0.0286(12) 0.0215(12) 0.0327(11) 0.0146(9) 0.0130(9) 0.0113(11) O5 0.0244(11) 0.0235(12) 0.0277(10) 0.0099(9) 0.0084(8) 0.0125(10) O6 0.0149(10) 0.0203(12) 0.0228(10) 0.0089(8) 0.0050(8) 0.0081(10) O7 0.0211(10) 0.0189(12) 0.0232(10) 0.0109(8) 0.0021(8) 0.0061(10) O8 0.0253(11) 0.0264(13) 0.0226(10) 0.0121(9) 0.0012(8) 0.0048(11) O9 0.083(3) 0.070(3) 0.157(4) 0.060(3) 0.071(3) 0.046(3) O10 0.0468(15) 0.0322(14) 0.0346(12) 0.0198(11) 0.0215(11) 0.0254(13) O11 0.0520(16) 0.0477(19) 0.0390(14) 0.0281(13) 0.0141(12) 0.0201(16) O12 0.0217(11) 0.0382(16) 0.0402(13) 0.0089(11) 0.0003(10) 0.0131(12) O13 0.0664(19) 0.0561(18) 0.0296(12) 0.0184(12) 0.0112(12) 0.0449(17) N1 0.0177(11) 0.0220(14) 0.0168(11) 0.0074(10) 0.0018(9) 0.0087(12) N2 0.0160(11) 0.0290(15) 0.0182(11) 0.0097(10) 0.0022(9) 0.0106(12) N3 0.0213(12) 0.0205(14) 0.0219(11) 0.0126(10) 0.0046(9) 0.0107(12) N4 0.0200(12) 0.0198(14) 0.0168(11) 0.0089(10) 0.0022(9) 0.0081(12) N5 0.0194(12) 0.0197(14) 0.0185(11) 0.0064(10) 0.0038(9) 0.0101(12) N6 0.0144(11) 0.0202(14) 0.0237(12) 0.0069(10) 0.0035(9) 0.0091(11) N7 0.0210(12) 0.0177(14) 0.0168(11) 0.0086(9) 0.0029(9) 0.0062(12) N8 0.0175(12) 0.0188(14) 0.0178(11) 0.0073(10) 0.0027(9) 0.0074(12) C1 0.0231(14) 0.0196(16) 0.0186(13) 0.0074(11) 0.0061(11) 0.0112(14) C2 0.0262(15) 0.0331(19) 0.0216(14) 0.0102(13) 0.0027(12) 0.0178(16) C3 0.0356(17) 0.0297(19) 0.0187(13) 0.0111(13) 0.0079(12) 0.0192(16) C4 0.0314(17) 0.0288(18) 0.0233(14) 0.0126(13) 0.0150(13) 0.0174(16) C5 0.0229(15) 0.0258(18) 0.0242(14) 0.0110(13) 0.0092(11) 0.0129(15) C6 0.0208(14) 0.0192(16) 0.0189(13) 0.0074(11) 0.0050(11) 0.0110(14) C7 0.0164(13) 0.0227(17) 0.0217(13) 0.0087(12) 0.0041(11) 0.0090(14) C8 0.0222(14) 0.0182(16) 0.0201(13) 0.0083(11) 0.0040(11) 0.0104(14) C9 0.0226(15) 0.0290(18) 0.0205(13) 0.0097(12) 0.0037(11) 0.0153(15) C10 0.0268(15) 0.0272(17) 0.0196(13) 0.0132(12) 0.0066(11) 0.0149(15) C11 0.0186(14) 0.0244(17) 0.0149(12) 0.0077(11) -0.0003(10) 0.0089(14) C12 0.0188(14) 0.0197(16) 0.0160(12) 0.0087(11) 0.0015(10) 0.0049(13) C13 0.0204(14) 0.0235(17) 0.0130(12) 0.0050(11) 0.0012(10) 0.0086(14) C14 0.0216(14) 0.0272(18) 0.0154(13) 0.0071(12) 0.0024(11) 0.0082(14) C15 0.0209(15) 0.036(2) 0.0188(14) 0.0078(13) 0.0031(11) 0.0119(15) C16 0.0270(16) 0.035(2) 0.0254(15) 0.0062(13) 0.0037(12) 0.0170(17) C17 0.0323(17) 0.0233(18) 0.0298(16) 0.0107(13) 0.0069(13) 0.0136(16) C18 0.0221(14) 0.0235(17) 0.0181(13) 0.0065(12) 0.0032(11) 0.0091(14) C19 0.0237(15) 0.0201(17) 0.0179(13) 0.0055(11) 0.0000(11) 0.0089(14) C20 0.0301(17) 0.0303(19) 0.0290(16) 0.0090(13) 0.0020(13) 0.0178(16) C21 0.0385(19) 0.0223(18) 0.0327(16) 0.0086(13) -0.0051(14) 0.0147(17) C22 0.0349(18) 0.0244(19) 0.0347(17) 0.0147(14) -0.0027(14) 0.0081(17) C23 0.0272(16) 0.0236(18) 0.0278(15) 0.0110(13) 0.0029(12) 0.0077(16) C24 0.0213(14) 0.0187(16) 0.0200(13) 0.0054(11) -0.0019(11) 0.0060(14) C25 0.0185(14) 0.0229(17) 0.0181(13) 0.0058(12) 0.0026(11) 0.0076(14) C26 0.0190(14) 0.0210(16) 0.0114(12) 0.0049(11) 0.0012(10) 0.0087(13) C27 0.0181(14) 0.0215(16) 0.0201(13) 0.0063(11) 0.0020(10) 0.0105(13) C28 0.0213(14) 0.0200(16) 0.0211(13) 0.0086(11) 0.0023(11) 0.0089(14) C29 0.0185(14) 0.0181(16) 0.0188(13) 0.0063(11) 0.0061(10) 0.0104(14) C30 0.0226(15) 0.0207(16) 0.0219(13) 0.0091(12) 0.0078(11) 0.0107(14) C31 0.0194(14) 0.0169(16) 0.0223(13) 0.0043(11) 0.0034(11) 0.0076(14) C32 0.0229(15) 0.0197(17) 0.0296(15) 0.0074(12) 0.0041(12) 0.0075(14) C33 0.0200(15) 0.0183(18) 0.0357(17) 0.0033(13) 0.0004(12) 0.0042(15) C34 0.0285(17) 0.0260(19) 0.0263(15) 0.0004(13) -0.0040(12) 0.0108(16) C35 0.0305(17) 0.0265(18) 0.0203(14) 0.0058(12) -0.0001(12) 0.0096(16) C36 0.0215(14) 0.0187(16) 0.0246(14) 0.0067(12) 0.0029(11) 0.0090(14) C37 0.057(3) 0.041(3) 0.097(4) 0.016(3) 0.021(3) 0.021(3) C38 0.063(3) 0.035(2) 0.050(2) 0.0177(18) 0.018(2) 0.028(2) O1AA 0.016(4) 0.036(6) 0.015(4) 0.005(4) -0.005(3) 0.011(5) O0AA 0.010(6) 0.054(9) 0.044(9) 0.018(7) 0.002(5) 0.008(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle H O15 HA 109.5 O5 Fe1 O1 101.29(9) O5 Fe1 O2 93.85(8) O1 Fe1 O2 155.24(9) O5 Fe1 O6 158.25(9) O1 Fe1 O6 86.18(8) O2 Fe1 O6 86.88(7) O5 Fe1 N1 94.16(9) O1 Fe1 N1 84.52(8) O2 Fe1 N1 74.86(8) O6 Fe1 N1 106.96(9) O5 Fe1 N5 84.15(9) O1 Fe1 N5 112.90(8) O2 Fe1 N5 87.88(8) O6 Fe1 N5 74.15(8) N1 Fe1 N5 162.52(8) O4 Fe2 O8 99.56(10) O4 Fe2 N4 84.61(9) O8 Fe2 N4 99.85(9) O4 Fe2 O7 92.00(9) O8 Fe2 O7 158.45(8) N4 Fe2 O7 99.30(9) O4 Fe2 N8 101.05(9) O8 Fe2 N8 85.23(9) N4 Fe2 N8 171.75(9) O7 Fe2 N8 74.68(8) O4 Fe2 O3 158.60(9) O8 Fe2 O3 90.17(9) N4 Fe2 O3 74.91(8) O7 Fe2 O3 85.33(8) N8 Fe2 O3 98.71(8) C1 O1 Fe1 135.05(17) C8 O2 Fe1 115.76(17) C11 O3 Fe2 115.65(17) C18 O4 Fe2 136.81(19) C19 O5 Fe1 133.08(18) C26 O6 Fe1 116.45(19) C29 O7 Fe2 115.6(2) C36 O8 Fe2 135.61(17) C37 O9 HB 109.5 C38 O10 HC 109.5 HD O11 HE 109.5 HF O12 HG 109.5 HH O13 HI 109.5 C7 N1 N2 116.7(2) C7 N1 Fe1 130.21(19) N2 N1 Fe1 112.96(16) C8 N2 N1 115.0(2) C8 N2 HJ 122.5 N1 N2 HJ 122.5 C11 N3 N4 115.4(2) C11 N3 HK 122.3 N4 N3 HK 122.3 C12 N4 N3 116.5(2) C12 N4 Fe2 130.03(19) N3 N4 Fe2 113.38(16) C25 N5 N6 117.3(2) C25 N5 Fe1 128.86(19) N6 N5 Fe1 113.28(18) C26 N6 N5 114.9(2) C26 N6 HL 122.6 N5 N6 HL 122.6 C29 N7 N8 115.5(2) C29 N7 HM 122.2 N8 N7 HM 122.2 C30 N8 N7 117.8(2) C30 N8 Fe2 129.50(18) N7 N8 Fe2 112.66(18) O1 C1 C6 123.2(2) O1 C1 C2 118.5(3) C6 C1 C2 118.3(2) C3 C2 C1 120.8(3) C3 C2 HN 119.6 C1 C2 HN 119.6 C2 C3 C4 120.9(3) C2 C3 HO 119.6 C4 C3 HO 119.6 C5 C4 C3 119.3(3) C5 C4 HP 120.4 C3 C4 HP 120.4 C4 C5 C6 121.1(3) C4 C5 HQ 119.5 C6 C5 HQ 119.5 C1 C6 C5 119.6(2) C1 C6 C7 123.1(2) C5 C6 C7 117.2(3) N1 C7 C6 122.6(3) N1 C7 HR 118.7 C6 C7 HR 118.7 O2 C8 N2 120.7(2) O2 C8 C9 122.8(2) N2 C8 C9 116.4(2) C8 C9 C10 112.7(2) C8 C9 HS 109.1 C10 C9 HS 109.1 C8 C9 HT 109.1 C10 C9 HT 109.1 HS C9 HT 107.8 C11 C10 C9 113.5(2) C11 C10 HU 108.9 C9 C10 HU 108.9 C11 C10 HV 108.9 C9 C10 HV 108.9 HU C10 HV 107.7 O3 C11 N3 120.5(3) O3 C11 C10 123.1(2) N3 C11 C10 116.4(2) N4 C12 C13 123.1(3) N4 C12 HW 118.4 C13 C12 HW 118.4 C14 C13 C18 119.7(3) C14 C13 C12 117.6(3) C18 C13 C12 122.7(2) C15 C14 C13 121.3(3) C15 C14 HX 119.3 C13 C14 HX 119.3 C14 C15 C16 119.2(3) C14 C15 HY 120.4 C16 C15 HY 120.4 C17 C16 C15 121.0(3) C17 C16 HZ 119.5 C15 C16 HZ 119.5 C16 C17 C18 120.7(3) C16 C17 H0AA 119.7 C18 C17 H0AA 119.7 O4 C18 C13 122.7(3) O4 C18 C17 119.2(3) C13 C18 C17 118.1(3) O5 C19 C20 119.2(3) O5 C19 C24 122.9(2) C20 C19 C24 117.8(3) C21 C20 C19 121.1(3) C21 C20 H1AA 119.5 C19 C20 H1AA 119.5 C20 C21 C22 121.4(3) C20 C21 H2AA 119.3 C22 C21 H2AA 119.3 C23 C22 C21 119.0(3) C23 C22 H3AA 120.5 C21 C22 H3AA 120.5 C22 C23 C24 121.1(3) C22 C23 H4AA 119.4 C24 C23 H4AA 119.4 C23 C24 C19 119.6(3) C23 C24 C25 118.0(3) C19 C24 C25 122.4(3) N5 C25 C24 122.8(3) N5 C25 H5AA 118.6 C24 C25 H5AA 118.6 O6 C26 N6 120.3(2) O6 C26 C27 122.4(3) N6 C26 C27 117.2(2) C26 C27 C28 113.9(2) C26 C27 H6AA 108.8 C28 C27 H6AA 108.8 C26 C27 H7AA 108.8 C28 C27 H7AA 108.8 H6AA C27 H7AA 107.7 C27 C28 C29 114.5(2) C27 C28 H8AA 108.6 C29 C28 H8AA 108.6 C27 C28 H9AA 108.6 C29 C28 H9AA 108.6 H8AA C28 H9AA 107.6 O7 C29 N7 120.5(2) O7 C29 C28 122.7(3) N7 C29 C28 116.8(2) N8 C30 C31 123.8(3) N8 C30 H0BA 118.1 C31 C30 H0BA 118.1 C32 C31 C36 120.0(3) C32 C31 C30 117.2(3) C36 C31 C30 122.7(3) C33 C32 C31 121.2(3) C33 C32 H1BA 119.4 C31 C32 H1BA 119.4 C32 C33 C34 118.5(3) C32 C33 H2BA 120.7 C34 C33 H2BA 120.7 C35 C34 C33 121.4(3) C35 C34 H3BA 119.3 C33 C34 H3BA 119.3 C34 C35 C36 121.4(3) C34 C35 H4BA 119.3 C36 C35 H4BA 119.3 O8 C36 C35 119.6(3) O8 C36 C31 123.0(3) C35 C36 C31 117.5(3) O9 C37 H5BA 109.5 O9 C37 H6BA 109.5 H5BA C37 H6BA 109.5 O9 C37 H7BA 109.5 H5BA C37 H7BA 109.5 H6BA C37 H7BA 109.5 O10 C38 H8BA 109.5 O10 C38 H9BA 109.5 H8BA C38 H9BA 109.5 O10 C38 H0CA 109.5 H8BA C38 H0CA 109.5 H9BA C38 H0CA 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O15 H 0.8700 O15 HA 0.8699 Fe1 O5 1.892(2) Fe1 O1 1.9092(18) Fe1 O2 2.1033(19) Fe1 O6 2.1055(19) Fe1 N1 2.117(2) Fe1 N5 2.124(2) Fe2 O4 1.891(2) Fe2 O8 1.899(2) Fe2 N4 2.105(2) Fe2 O7 2.106(2) Fe2 N8 2.116(2) Fe2 O3 2.125(2) O1 C1 1.333(3) O2 C8 1.257(4) O3 C11 1.255(4) O4 C18 1.319(3) O5 C19 1.322(4) O6 C26 1.260(3) O7 C29 1.257(3) O8 C36 1.322(4) O9 C37 1.389(5) O9 HB 0.8400 O10 C38 1.418(4) O10 HC 0.8400 O11 HD 0.8700 O11 HE 0.8699 O12 HF 0.8700 O12 HG 0.8698 O13 HH 0.8699 O13 HI 0.8700 N1 C7 1.295(3) N1 N2 1.390(3) N2 C8 1.330(3) N2 HJ 0.8800 N3 C11 1.330(4) N3 N4 1.395(3) N3 HK 0.8800 N4 C12 1.300(3) N5 C25 1.290(4) N5 N6 1.391(3) N6 C26 1.321(4) N6 HL 0.8800 N7 C29 1.319(4) N7 N8 1.390(3) N7 HM 0.8800 N8 C30 1.286(4) C1 C6 1.410(4) C1 C2 1.412(4) C2 C3 1.383(4) C2 HN 0.9500 C3 C4 1.395(5) C3 HO 0.9500 C4 C5 1.377(4) C4 HP 0.9500 C5 C6 1.414(4) C5 HQ 0.9500 C6 C7 1.442(4) C7 HR 0.9500 C8 C9 1.504(4) C9 C10 1.526(4) C9 HS 0.9900 C9 HT 0.9900 C10 C11 1.501(4) C10 HU 0.9900 C10 HV 0.9900 C12 C13 1.436(4) C12 HW 0.9500 C13 C14 1.404(4) C13 C18 1.414(4) C14 C15 1.380(4) C14 HX 0.9500 C15 C16 1.392(5) C15 HY 0.9500 C16 C17 1.383(4) C16 HZ 0.9500 C17 C18 1.415(4) C17 H0AA 0.9500 C19 C20 1.408(4) C19 C24 1.420(4) C20 C21 1.369(5) C20 H1AA 0.9500 C21 C22 1.391(5) C21 H2AA 0.9500 C22 C23 1.377(4) C22 H3AA 0.9500 C23 C24 1.407(4) C23 H4AA 0.9500 C24 C25 1.438(4) C25 H5AA 0.9500 C26 C27 1.504(4) C27 C28 1.504(4) C27 H6AA 0.9900 C27 H7AA 0.9900 C28 C29 1.508(4) C28 H8AA 0.9900 C28 H9AA 0.9900 C30 C31 1.437(4) C30 H0BA 0.9500 C31 C32 1.402(5) C31 C36 1.421(4) C32 C33 1.387(4) C32 H1BA 0.9500 C33 C34 1.397(5) C33 H2BA 0.9500 C34 C35 1.370(5) C34 H3BA 0.9500 C35 C36 1.411(4) C35 H4BA 0.9500 C37 H5BA 0.9800 C37 H6BA 0.9800 C37 H7BA 0.9800 C38 H8BA 0.9800 C38 H9BA 0.9800 C38 H0CA 0.9800 O1AA O0AA 1.50(2) 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 O8 Fe2 O4 C18 100.0(3) N4 Fe2 O4 C18 0.9(3) O7 Fe2 O4 C18 -98.2(3) N8 Fe2 O4 C18 -173.0(3) O3 Fe2 O4 C18 -15.9(5) O1 Fe1 O5 C19 139.9(2) O2 Fe1 O5 C19 -59.8(3) O6 Fe1 O5 C19 31.4(4) N1 Fe1 O5 C19 -134.9(2) N5 Fe1 O5 C19 27.6(2) O4 Fe2 O8 C36 95.4(3) N4 Fe2 O8 C36 -178.5(3) O7 Fe2 O8 C36 -26.2(4) N8 Fe2 O8 C36 -5.1(3) O3 Fe2 O8 C36 -103.8(3) C7 N1 N2 C8 -176.2(3) Fe1 N1 N2 C8 7.4(3) C11 N3 N4 C12 -172.6(2) C11 N3 N4 Fe2 3.7(3) C25 N5 N6 C26 -164.0(2) Fe1 N5 N6 C26 8.4(3) C29 N7 N8 C30 -176.0(2) C29 N7 N8 Fe2 7.0(3) Fe1 O1 C1 C6 9.4(5) Fe1 O1 C1 C2 -171.4(2) O1 C1 C2 C3 -177.7(3) C6 C1 C2 C3 1.5(4) C1 C2 C3 C4 -0.1(5) C2 C3 C4 C5 -0.9(5) C3 C4 C5 C6 0.3(5) O1 C1 C6 C5 177.1(3) C2 C1 C6 C5 -2.1(4) O1 C1 C6 C7 1.6(5) C2 C1 C6 C7 -177.6(3) C4 C5 C6 C1 1.2(4) C4 C5 C6 C7 176.9(3) N2 N1 C7 C6 178.5(3) Fe1 N1 C7 C6 -6.0(4) C1 C6 C7 N1 -2.5(5) C5 C6 C7 N1 -178.1(3) Fe1 O2 C8 N2 -5.2(4) Fe1 O2 C8 C9 176.0(2) N1 N2 C8 O2 -1.6(4) N1 N2 C8 C9 177.3(2) O2 C8 C9 C10 1.5(4) N2 C8 C9 C10 -177.4(3) C8 C9 C10 C11 72.8(3) Fe2 O3 C11 N3 -0.4(3) Fe2 O3 C11 C10 178.1(2) N4 N3 C11 O3 -2.2(4) N4 N3 C11 C10 179.1(2) C9 C10 C11 O3 0.7(4) C9 C10 C11 N3 179.3(2) N3 N4 C12 C13 177.2(2) Fe2 N4 C12 C13 1.5(4) N4 C12 C13 C14 -179.0(3) N4 C12 C13 C18 -1.9(4) C18 C13 C14 C15 0.3(4) C12 C13 C14 C15 177.5(3) C13 C14 C15 C16 0.8(4) C14 C15 C16 C17 -1.0(5) C15 C16 C17 C18 0.1(5) Fe2 O4 C18 C13 -1.6(5) Fe2 O4 C18 C17 178.5(2) C14 C13 C18 O4 178.9(3) C12 C13 C18 O4 1.9(5) C14 C13 C18 C17 -1.2(4) C12 C13 C18 C17 -178.2(3) C16 C17 C18 O4 -179.1(3) C16 C17 C18 C13 1.0(5) Fe1 O5 C19 C20 157.9(2) Fe1 O5 C19 C24 -24.6(4) O5 C19 C20 C21 179.8(3) C24 C19 C20 C21 2.1(4) C19 C20 C21 C22 -1.8(5) C20 C21 C22 C23 0.3(5) C21 C22 C23 C24 0.9(5) C22 C23 C24 C19 -0.4(4) C22 C23 C24 C25 -179.7(3) O5 C19 C24 C23 -178.5(3) C20 C19 C24 C23 -1.0(4) O5 C19 C24 C25 0.7(4) C20 C19 C24 C25 178.2(3) N6 N5 C25 C24 177.5(2) Fe1 N5 C25 C24 6.5(4) C23 C24 C25 N5 -174.2(3) C19 C24 C25 N5 6.6(4) Fe1 O6 C26 N6 -5.5(3) Fe1 O6 C26 C27 172.90(18) N5 N6 C26 O6 -2.1(3) N5 N6 C26 C27 179.4(2) O6 C26 C27 C28 16.3(3) N6 C26 C27 C28 -165.3(2) C26 C27 C28 C29 60.8(3) Fe2 O7 C29 N7 -8.3(3) Fe2 O7 C29 C28 170.44(19) N8 N7 C29 O7 0.7(4) N8 N7 C29 C28 -178.1(2) C27 C28 C29 O7 13.9(4) C27 C28 C29 N7 -167.3(2) N7 N8 C30 C31 -178.8(2) Fe2 N8 C30 C31 -2.4(4) N8 C30 C31 C32 179.1(3) N8 C30 C31 C36 1.6(4) C36 C31 C32 C33 -0.1(4) C30 C31 C32 C33 -177.7(3) C31 C32 C33 C34 1.0(4) C32 C33 C34 C35 -0.5(5) C33 C34 C35 C36 -0.8(5) Fe2 O8 C36 C35 -173.3(2) Fe2 O8 C36 C31 5.9(4) C34 C35 C36 O8 -179.0(3) C34 C35 C36 C31 1.6(4) C32 C31 C36 O8 179.5(3) C30 C31 C36 O8 -3.0(4) C32 C31 C36 C35 -1.2(4) C30 C31 C36 C35 176.3(3)