#------------------------------------------------------------------------------ #$Date: 2015-07-25 07:03:31 +0300 (Sat, 25 Jul 2015) $ #$Revision: 152546 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/03/59/7035953.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_7035953 loop_ _publ_author_name 'Adhikary, Amit' 'Jena, Himanshu Sekhar' 'Konar, Sanjit' _publ_section_title ; A Family of Fe3+ based Double Stranded Helicates Showing Magnetocaloric Effect, Rhodamine-B Dye and DNA binding Activities ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C5DT01569C _journal_year 2015 _chemical_formula_moiety 'C36 H32 Fe2 N8 O8, Cl O4, 4(C H4 O), Cl, 2(H2 O)' _chemical_formula_sum 'C40 H52 Cl2 Fe2 N8 O18' _chemical_formula_weight 1115.50 _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_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_primary iterative _audit_creation_date 2015-06-13 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998) ; _audit_update_record ; 2015-07-07 deposited with the CCDC. 2015-07-24 downloaded from the CCDC. ; _cell_angle_alpha 81.790(3) _cell_angle_beta 83.552(3) _cell_angle_gamma 67.758(3) _cell_formula_units_Z 2 _cell_length_a 10.7106(11) _cell_length_b 12.6687(14) _cell_length_c 19.429(2) _cell_measurement_temperature 120(2) _cell_volume 2410.3(4) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 1.0000 _diffrn_measured_fraction_theta_max 1.0000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0070 _diffrn_reflns_av_unetI/netI 0.0028 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 11332 _diffrn_reflns_theta_full 27.4470 _diffrn_reflns_theta_max 27.45 _diffrn_reflns_theta_min 1.06 _exptl_absorpt_coefficient_mu 0.794 _exptl_absorpt_correction_T_max 0.810 _exptl_absorpt_correction_T_min 0.715 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details multi-scan _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.5369 _exptl_crystal_description diamond _exptl_crystal_F_000 1156.0 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.28 _refine_diff_density_max 0.4760 _refine_diff_density_min -1.6456 _refine_diff_density_rms 0.1544 _refine_ls_d_res_high 0.7710 _refine_ls_d_res_low 19.1910 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_goodness_of_fit_ref 1.1867 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 90 _refine_ls_number_parameters 645 _refine_ls_number_reflns 11005 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.1867 _refine_ls_R_factor_all 0.0693 _refine_ls_R_factor_gt 0.0693 _refine_ls_shift/su_max 0.0307 _refine_ls_shift/su_mean 0.0260 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+10.9621P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2032 _refine_ls_wR_factor_ref 0.2032 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 13 _reflns_limit_h_min -13 _reflns_limit_k_max 16 _reflns_limit_k_min -16 _reflns_limit_l_max 25 _reflns_limit_l_min 0 _reflns_number_gt 11000 _reflns_number_total 11005 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL 1 in P1 New: P-1 CELL 0.71073 10.7106 12.6687 19.429 81.79 83.552 67.758 ZERR 2 0.0011 0.0014 0.002 0.003 0.003 0.003 LATT 1 SFAC C Cl Fe N O H UNIT 80 4 4 16 36 2 L.S. 20 PLAN 2 ACTA BOND $H FMAP 2 CONF MORE -1 EXTI 0.0014(6) WGHT 0.0837 10.9621 FVAR 9.905987 REM REM REM Fe1 3 0.49162 0.31796 0.41786 11.00000 0.02047 0.00980 0.01846 = -0.00230 -0.00222 -0.00383 Fe2 3 0.28687 0.46891 0.11658 11.00000 0.01875 0.01463 0.01779 = -0.00274 -0.00125 -0.00532 O8 5 0.30413 0.36736 0.04973 11.00000 0.02819 0.01966 0.02037 = -0.00447 -0.00046 -0.01210 O7 5 0.22499 0.54801 0.20893 11.00000 0.02412 0.01976 0.01986 = -0.00617 0.00039 -0.00597 O3 5 0.46327 0.35660 0.16235 11.00000 0.01985 0.01742 0.02509 = -0.00064 -0.00289 -0.00731 O4 5 0.16654 0.60097 0.06572 11.00000 0.01884 0.01777 0.02617 = 0.00145 -0.00110 -0.00715 O1 5 0.39910 0.27369 0.49908 11.00000 0.02633 0.01433 0.02256 = -0.00553 0.00206 -0.01008 O5 5 0.65453 0.26838 0.46397 11.00000 0.02269 0.01195 0.02862 = 0.00194 -0.00561 -0.00596 O6 5 0.31112 0.43154 0.37699 11.00000 0.02473 0.01282 0.02619 = -0.00311 -0.00537 -0.00470 O2 5 0.59498 0.31192 0.32034 11.00000 0.02551 0.01782 0.02469 = -0.00516 0.00133 -0.00705 N5 4 0.50132 0.48336 0.41275 11.00000 0.02104 0.00788 0.01804 = 0.00046 -0.00453 0.00100 N6 4 0.38723 0.57059 0.38582 11.00000 0.01828 0.01074 0.02561 = -0.00173 -0.00568 0.00119 AFIX 43 H6 6 0.37880 0.64149 0.38008 11.00000 -1.20000 AFIX 0 N1 4 0.48121 0.17394 0.37880 11.00000 0.02098 0.00930 0.02012 = -0.00408 0.00038 -0.00023 N2 4 0.55035 0.15517 0.31429 11.00000 0.03023 0.01366 0.02055 = -0.00688 0.00182 -0.00322 AFIX 43 H2 6 0.55457 0.09937 0.29242 11.00000 -1.20000 AFIX 0 N7 4 0.12528 0.42012 0.24202 11.00000 0.02422 0.01693 0.01756 = -0.00301 0.00246 -0.00694 AFIX 43 H7 6 0.07713 0.39152 0.27142 11.00000 -1.20000 AFIX 0 N8 4 0.18589 0.37340 0.17973 11.00000 0.01493 0.01782 0.01611 = -0.00120 -0.00142 -0.00438 N3 4 0.55757 0.48065 0.10885 11.00000 0.01896 0.01512 0.02282 = -0.00142 -0.00361 -0.00308 AFIX 43 H3 6 0.62510 0.50230 0.09884 11.00000 -1.20000 AFIX 0 N4 4 0.43111 0.54259 0.08305 11.00000 0.01461 0.01445 0.02046 = -0.00483 -0.00119 -0.00198 C35 1 0.34160 0.20152 -0.00543 11.00000 0.02230 0.02522 0.02454 = -0.00429 -0.00224 -0.00958 AFIX 43 H35 6 0.37206 0.23406 -0.04659 11.00000 -1.20000 AFIX 0 C33 1 0.29536 0.04152 0.05826 11.00000 0.03245 0.01644 0.03951 = -0.00675 -0.00030 -0.00755 AFIX 43 H33 6 0.29762 -0.03295 0.06019 11.00000 -1.20000 AFIX 0 C31 1 0.24681 0.21373 0.11383 11.00000 0.01850 0.01462 0.02521 = -0.00429 -0.00316 -0.00131 C36 1 0.29754 0.26386 0.05285 11.00000 0.01893 0.01684 0.02353 = -0.00491 -0.00502 -0.00482 C30 1 0.18984 0.27163 0.17480 11.00000 0.02290 0.01927 0.02270 = -0.00222 -0.00014 -0.00770 AFIX 43 H30 6 0.15453 0.23449 0.21208 11.00000 -1.20000 AFIX 0 C3 1 0.22935 0.10553 0.60698 11.00000 0.02075 0.01988 0.02242 = -0.00298 -0.00260 -0.00471 AFIX 43 H3a 6 0.18802 0.10342 0.65162 11.00000 -1.20000 AFIX 0 C4 1 0.23313 0.02512 0.56339 11.00000 0.02746 0.01343 0.03407 = -0.00219 -0.00006 -0.00905 AFIX 43 H4 6 0.19325 -0.02868 0.57791 11.00000 -1.20000 AFIX 0 C5 1 0.29830 0.02873 0.49805 11.00000 0.02608 0.01509 0.03351 = -0.00883 -0.00331 -0.00562 AFIX 43 H5 6 0.30479 -0.02574 0.46903 11.00000 -1.20000 AFIX 0 C6 1 0.35475 0.11117 0.47399 11.00000 0.01639 0.01020 0.02365 = -0.00156 -0.00390 -0.00051 C7 1 0.42299 0.10589 0.40587 11.00000 0.01874 0.01222 0.02549 = -0.00698 -0.00249 -0.00024 AFIX 43 H7a 6 0.42466 0.04905 0.37992 11.00000 -1.20000 AFIX 0 C2 1 0.28497 0.18758 0.58573 11.00000 0.02435 0.01543 0.02153 = -0.00202 -0.00491 -0.00292 AFIX 43 H2a 6 0.28113 0.23936 0.61610 11.00000 -1.20000 AFIX 0 C8 1 0.60942 0.22811 0.28835 11.00000 0.02017 0.01668 0.01894 = -0.00266 -0.00287 0.00270 C32 1 0.24741 0.10186 0.11557 11.00000 0.03387 0.02193 0.03073 = -0.00339 0.00455 -0.01216 AFIX 43 H32 6 0.21514 0.06838 0.15576 11.00000 -1.20000 AFIX 0 C29 1 0.14918 0.51291 0.25145 11.00000 0.01891 0.01790 0.01793 = -0.00327 -0.00531 -0.00053 C18 1 0.17620 0.69156 0.02638 11.00000 0.02272 0.01119 0.01842 = -0.00457 0.00040 -0.00160 C13 1 0.29847 0.71118 0.01315 11.00000 0.02283 0.01293 0.01844 = -0.00521 -0.00119 -0.00198 C15 1 0.18447 0.89079 -0.05873 11.00000 0.03106 0.01488 0.02744 = -0.00067 -0.00309 -0.00068 AFIX 43 H15 6 0.18730 0.95609 -0.08655 11.00000 -1.20000 AFIX 0 C26 1 0.29347 0.53641 0.36983 11.00000 0.01790 0.01678 0.01666 = -0.00491 0.00286 -0.00250 C27 1 0.16504 0.62698 0.34342 11.00000 0.02036 0.01823 0.02104 = -0.00574 -0.00511 0.00260 AFIX 23 H27a 6 0.11404 0.67067 0.38121 11.00000 -1.20000 H27b 6 0.18739 0.67935 0.30724 11.00000 -1.20000 AFIX 0 C28 1 0.07731 0.57422 0.31405 11.00000 0.01532 0.02602 0.02119 = -0.00657 -0.00288 -0.00119 AFIX 23 H28a 6 -0.00724 0.63430 0.30074 11.00000 -1.20000 H28b 6 0.05661 0.52042 0.34981 11.00000 -1.20000 AFIX 0 C25 1 0.60116 0.51119 0.42129 11.00000 0.02363 0.01016 0.02028 = -0.00225 -0.00126 -0.00465 AFIX 43 H25 6 0.59089 0.58805 0.41254 11.00000 -1.20000 AFIX 0 C24 1 0.72955 0.42819 0.44399 11.00000 0.02169 0.01189 0.01852 = -0.00426 -0.00084 -0.00356 C23 1 0.83563 0.46701 0.44685 11.00000 0.02095 0.01541 0.02476 = -0.00399 -0.00008 -0.00440 AFIX 43 H23 6 0.81982 0.54483 0.43677 11.00000 -1.20000 AFIX 0 C22 1 0.96228 0.39203 0.46428 11.00000 0.02391 0.02480 0.02420 = -0.00461 -0.00277 -0.00909 AFIX 43 H22 6 1.03179 0.41863 0.46557 11.00000 -1.20000 AFIX 0 C19 1 0.75188 0.30949 0.46249 11.00000 0.02547 0.01317 0.01656 = -0.00265 -0.00055 -0.00433 C20 1 0.88344 0.23460 0.47976 11.00000 0.02551 0.01264 0.02747 = -0.00103 -0.00561 -0.00548 AFIX 43 H20 6 0.90100 0.15669 0.49109 11.00000 -1.20000 AFIX 0 C11 1 0.56574 0.38563 0.15008 11.00000 0.02292 0.01635 0.01660 = -0.00561 0.00051 -0.00287 C10 1 0.69916 0.31524 0.17978 11.00000 0.01931 0.02369 0.02273 = -0.00303 0.00099 -0.00152 AFIX 23 H10a 6 0.76877 0.29701 0.14209 11.00000 -1.20000 H10b 6 0.72136 0.35993 0.20966 11.00000 -1.20000 AFIX 0 C21 1 0.98516 0.27471 0.48010 11.00000 0.02490 0.02294 0.02116 = -0.00374 -0.00567 0.00052 AFIX 43 H21 6 1.07105 0.22346 0.49099 11.00000 -1.20000 AFIX 0 C17 1 0.05841 0.77367 -0.00519 11.00000 0.02102 0.02107 0.02778 = -0.00323 -0.00488 0.00335 AFIX 43 H17 6 -0.02295 0.76200 0.00153 11.00000 -1.20000 AFIX 0 C16 1 0.06592 0.87153 -0.04616 11.00000 0.03043 0.01930 0.02611 = -0.00066 -0.00457 0.00057 AFIX 43 H16 6 -0.01185 0.92514 -0.06546 11.00000 -1.20000 AFIX 0 C1 1 0.34794 0.19367 0.51801 11.00000 0.01626 0.01081 0.02218 = -0.00280 -0.00335 -0.00092 C9 1 0.69813 0.20428 0.22161 11.00000 0.01715 0.01872 0.02257 = -0.00101 0.00208 0.00018 AFIX 23 H9a 6 0.78963 0.15538 0.23276 11.00000 -1.20000 H9b 6 0.66498 0.16392 0.19372 11.00000 -1.20000 AFIX 0 C14 1 0.30065 0.81107 -0.02919 11.00000 0.02540 0.01657 0.02559 = -0.00366 0.00197 -0.00581 AFIX 43 H14 6 0.38129 0.82381 -0.03750 11.00000 -1.20000 AFIX 0 C12 1 0.42266 0.63488 0.04236 11.00000 0.02515 0.01235 0.01758 = -0.00596 0.00068 -0.00333 AFIX 43 H12 6 0.49984 0.65254 0.03160 11.00000 -1.20000 AFIX 0 C34 1 0.33996 0.09249 -0.00195 11.00000 0.02649 0.02255 0.02926 = -0.00993 -0.00140 -0.00605 AFIX 43 H34 6 0.36948 0.05254 -0.04095 11.00000 -1.20000 AFIX 0 Cl1 2 0.06732 0.02995 0.31149 11.00000 0.03027 0.03006 0.04083 = 0.00861 0.00414 -0.00197 O11 5 0.04756 0.00507 0.24526 11.00000 0.07800 0.10947 0.05653 = -0.03699 0.02004 -0.03348 O10 5 0.17417 0.07035 0.30482 11.00000 0.03686 0.06262 0.08051 = 0.02614 -0.00871 -0.02091 O9 5 -0.05603 0.11335 0.33628 11.00000 0.03933 0.02916 0.05413 = -0.00066 0.00794 -0.00560 O12 5 0.09951 -0.07311 0.35805 11.00000 0.04226 0.04461 0.10757 = 0.04359 0.00037 -0.00101 O16 5 0.17691 0.20089 0.76808 11.00000 0.05377 0.06148 0.06548 = -0.01920 -0.00230 -0.00240 AFIX 147 H16a 6 0.17690 0.26524 0.75456 11.00000 -1.50000 AFIX 0 C40 1 0.09404 0.20450 0.83237 11.00000 0.09889 0.06618 0.05360 = 0.00908 0.00958 0.03558 AFIX 137 H40a 6 0.00274 0.21998 0.82215 11.00000 -1.50000 H40b 6 0.12840 0.13195 0.86034 11.00000 -1.50000 H40c 6 0.09591 0.26396 0.85736 11.00000 -1.50000 AFIX 0 O15 5 0.75883 0.55442 0.11351 11.00000 0.04147 0.05561 0.04211 = -0.00205 -0.00448 -0.02824 AFIX 147 H15a 6 0.76115 0.56990 0.15280 11.00000 -1.50000 AFIX 0 C37 1 0.89373 0.50538 0.08351 11.00000 0.03670 0.07332 0.06232 = -0.01399 -0.00257 -0.02796 AFIX 137 H37a 6 0.89361 0.46528 0.04518 11.00000 -1.50000 H37b 6 0.92763 0.56524 0.06716 11.00000 -1.50000 H37c 6 0.95043 0.45274 0.11808 11.00000 -1.50000 AFIX 0 O17 5 0.40635 0.01596 0.76247 11.00000 0.05514 0.02511 0.06068 = -0.02224 0.00713 -0.00909 AFIX 147 H17a 6 0.33633 0.06195 0.77890 11.00000 -1.50000 AFIX 0 C39 1 0.50533 0.04842 0.76719 11.00000 0.06533 0.14894 0.15450 = -0.08842 -0.00330 -0.02398 AFIX 137 H39a 6 0.56775 0.02949 0.72726 11.00000 -1.50000 H39b 6 0.47115 0.12986 0.76908 11.00000 -1.50000 H39c 6 0.55075 0.01007 0.80873 11.00000 -1.50000 AFIX 0 O14 5 0.48157 0.73551 0.15834 11.00000 0.10491 0.09341 0.07272 = -0.02159 0.00957 -0.04658 AFIX 147 H14a 6 0.54184 0.69599 0.18401 11.00000 -1.50000 AFIX 0 C38 1 0.36252 0.76662 0.19540 11.00000 0.10811 0.07006 0.04882 = -0.01231 0.02129 -0.00555 AFIX 137 H38a 6 0.29055 0.79259 0.16437 11.00000 -1.50000 H38b 6 0.35727 0.70208 0.22642 11.00000 -1.50000 H38c 6 0.35441 0.82750 0.22196 11.00000 -1.50000 AFIX 0 Cl2 2 0.72234 0.60101 0.26615 11.00000 0.05447 0.03340 0.03314 = -0.00482 0.00142 0.00080 AFIX 6 O18 5 0.92650 0.34451 0.28915 11.00000 0.02690 0.02590 0.03542 = -0.00617 0.00539 -0.00943 H18a 6 0.84497 0.39136 0.29058 11.00000 -1.50000 H18b 6 0.94215 0.30210 0.32769 11.00000 -1.50000 AFIX 0 AFIX 6 O13 5 0.36864 0.79090 0.38580 11.00000 0.03656 0.01726 0.04940 = -0.00704 -0.00457 -0.00777 H13a 6 0.35173 0.84988 0.35608 11.00000 -1.50000 H13b 6 0.44271 0.77770 0.40366 11.00000 -1.50000 AFIX 0 Q1 1 0.30556 0.44444 0.14062 11.00000 0.06000 0.480 Q2 1 0.13889 0.04444 0.37500 11.00000 0.06000 0.460 HKLF 4 END REM The information below was added by Olex2. REM REM R1 = 0.0693 for 11000 Fo > 4sig(Fo) and 0.0693 for all 11005 data REM 645 parameters refined using 0 restraints REM Highest difference peak 0.4760, deepest hole -1.6456 REM Mean Shift 0.0260, Max Shift 1.3077. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0693 REM R1_gt = 0.0693 REM wR_ref = 0.2032 REM GOOF = 1.1867 REM Shift_max = 1.3077 REM Shift_mean = 0.0260 REM Reflections_all = 11005 REM Reflections_gt = 11000 REM Parameters = 645 REM Hole = -1.6456 REM Peak = 0.4760 REM Flack = n/a ; _cod_data_source_file c5dt01569c2.cif _cod_data_source_block 1 _cod_database_code 7035953 _audit_block_doi 10.5517/cc12dpcj _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups, All O(H,H) groups 2.a Free rotating group: O13(H13a,H13b), O18(H18a,H18b) 2.b Secondary CH2 refined with riding coordinates: C27(H27a,H27b), C28(H28a,H28b), C10(H10a,H10b), C9(H9a,H9b) 2.c Aromatic/amide H refined with riding coordinates: N6(H6), N2(H2), N7(H7), N3(H3), C35(H35), C33(H33), C30(H30), C3(H3a), C4(H4), C5(H5), C7(H7a), C2(H2a), C32(H32), C15(H15), C25(H25), C23(H23), C22(H22), C20(H20), C21(H21), C17(H17), C16(H16), C14(H14), C12(H12), C34(H34) 2.d Idealised Me refined as rotating group: C40(H40a,H40b,H40c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b, H39c) 2.e Idealised tetrahedral OH refined as rotating group: O15(H15a), O14(H14a), O17(H17a), O16(H16a) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -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_refinement_flags_posn Fe1 Fe 0.49162(5) 0.31796(4) 0.41786(3) 0.01660(15) Uani 1.000000 . Fe2 Fe 0.28687(5) 0.46891(4) 0.11658(3) 0.01719(15) Uani 1.000000 . O8 O 0.3041(3) 0.3674(2) 0.04973(15) 0.0216(6) Uani 1.000000 . O7 O 0.2250(3) 0.5480(2) 0.20893(15) 0.0216(6) Uani 1.000000 . O3 O 0.4633(3) 0.3566(2) 0.16235(15) 0.0207(5) Uani 1.000000 . O4 O 0.1665(3) 0.6010(2) 0.06572(15) 0.0212(6) Uani 1.000000 . O1 O 0.3991(3) 0.2737(2) 0.49908(15) 0.0202(5) Uani 1.000000 . O5 O 0.6545(3) 0.2684(2) 0.46397(15) 0.0213(6) Uani 1.000000 . O6 O 0.3111(3) 0.4315(2) 0.37699(15) 0.0215(6) Uani 1.000000 . O2 O 0.5950(3) 0.3119(2) 0.32034(15) 0.0229(6) Uani 1.000000 . N5 N 0.5013(3) 0.4834(3) 0.41275(16) 0.0175(6) Uani 1.000000 . N6 N 0.3872(3) 0.5706(3) 0.38582(18) 0.0198(6) Uani 1.000000 . H6 H 0.3788(3) 0.6415(3) 0.38008(18) 0.0238(8) Uiso 1.000000 R N1 N 0.4812(3) 0.1739(3) 0.37880(17) 0.0183(6) Uani 1.000000 . N2 N 0.5503(4) 0.1552(3) 0.31429(18) 0.0227(7) Uani 1.000000 . H2 H 0.5546(4) 0.0994(3) 0.29242(18) 0.0272(8) Uiso 1.000000 R N7 N 0.1253(3) 0.4201(3) 0.24202(17) 0.0200(6) Uani 1.000000 . H7 H 0.0771(3) 0.3915(3) 0.27142(17) 0.0239(8) Uiso 1.000000 R N8 N 0.1859(3) 0.3734(3) 0.17973(16) 0.0168(6) Uani 1.000000 . N3 N 0.5576(3) 0.4807(3) 0.10885(17) 0.0198(6) Uani 1.000000 . H3 H 0.6251(3) 0.5023(3) 0.09884(17) 0.0238(8) Uiso 1.000000 R N4 N 0.4311(3) 0.5426(3) 0.08305(17) 0.0172(6) Uani 1.000000 . C35 C 0.3416(4) 0.2015(4) -0.0054(2) 0.0236(8) Uani 1.000000 . H35 H 0.3721(4) 0.2341(4) -0.0466(2) 0.0283(9) Uiso 1.000000 R C33 C 0.2954(5) 0.0415(4) 0.0583(3) 0.0297(9) Uani 1.000000 . H33 H 0.2976(5) -0.0329(4) 0.0602(3) 0.0356(11) Uiso 1.000000 R C31 C 0.2468(4) 0.2137(3) 0.1138(2) 0.0205(7) Uani 1.000000 . C36 C 0.2975(4) 0.2639(3) 0.0529(2) 0.0197(7) Uani 1.000000 . C30 C 0.1898(4) 0.2716(3) 0.1748(2) 0.0218(8) Uani 1.000000 . H30 H 0.1545(4) 0.2345(3) 0.2121(2) 0.0261(9) Uiso 1.000000 R C3 C 0.2294(4) 0.1055(3) 0.6070(2) 0.0217(8) Uani 1.000000 . H3a H 0.1880(4) 0.1034(3) 0.6516(2) 0.0260(9) Uiso 1.000000 R C4 C 0.2331(4) 0.0251(3) 0.5634(2) 0.0247(8) Uani 1.000000 . H4 H 0.1933(4) -0.0287(3) 0.5779(2) 0.0297(10) Uiso 1.000000 R C5 C 0.2983(4) 0.0287(3) 0.4981(2) 0.0247(8) Uani 1.000000 . H5 H 0.3048(4) -0.0257(3) 0.4690(2) 0.0297(10) Uiso 1.000000 R C6 C 0.3547(4) 0.1112(3) 0.4740(2) 0.0179(7) Uani 1.000000 . C7 C 0.4230(4) 0.1059(3) 0.4059(2) 0.0198(7) Uani 1.000000 . H7a H 0.4247(4) 0.0490(3) 0.3799(2) 0.0238(9) Uiso 1.000000 R C2 C 0.2850(4) 0.1876(3) 0.5857(2) 0.0215(8) Uani 1.000000 . H2a H 0.2811(4) 0.2394(3) 0.6161(2) 0.0258(9) Uiso 1.000000 R C8 C 0.6094(4) 0.2281(3) 0.2884(2) 0.0212(8) Uani 1.000000 . C32 C 0.2474(5) 0.1019(4) 0.1156(2) 0.0288(9) Uani 1.000000 . H32 H 0.2151(5) 0.0684(4) 0.1558(2) 0.0345(11) Uiso 1.000000 R C29 C 0.1492(4) 0.5129(3) 0.2515(2) 0.0196(7) Uani 1.000000 . C18 C 0.1762(4) 0.6916(3) 0.0264(2) 0.0187(7) Uani 1.000000 . C13 C 0.2985(4) 0.7112(3) 0.0131(2) 0.0191(7) Uani 1.000000 . C15 C 0.1845(5) 0.8908(3) -0.0587(2) 0.0268(9) Uani 1.000000 . H15 H 0.1873(5) 0.9561(3) -0.0865(2) 0.0322(10) Uiso 1.000000 R C26 C 0.2935(4) 0.5364(3) 0.36983(19) 0.0183(7) Uani 1.000000 . C27 C 0.1650(4) 0.6270(3) 0.3434(2) 0.0221(8) Uani 1.000000 . H27a H 0.1140(4) 0.6707(3) 0.3812(2) 0.0265(9) Uiso 1.000000 R H27b H 0.1874(4) 0.6793(3) 0.3072(2) 0.0265(9) Uiso 1.000000 R C28 C 0.0773(4) 0.5742(4) 0.3141(2) 0.0222(8) Uani 1.000000 . H28a H -0.0072(4) 0.6343(4) 0.3007(2) 0.0266(9) Uiso 1.000000 R H28b H 0.0566(4) 0.5204(4) 0.3498(2) 0.0266(9) Uiso 1.000000 R C25 C 0.6012(4) 0.5112(3) 0.4213(2) 0.0184(7) Uani 1.000000 . H25 H 0.5909(4) 0.5881(3) 0.4125(2) 0.0221(8) Uiso 1.000000 R C24 C 0.7295(4) 0.4282(3) 0.44399(19) 0.0179(7) Uani 1.000000 . C23 C 0.8356(4) 0.4670(3) 0.4469(2) 0.0210(7) Uani 1.000000 . H23 H 0.8198(4) 0.5448(3) 0.4368(2) 0.0252(9) Uiso 1.000000 R C22 C 0.9623(4) 0.3920(4) 0.4643(2) 0.0240(8) Uani 1.000000 . H22 H 1.0318(4) 0.4186(4) 0.4656(2) 0.0288(10) Uiso 1.000000 R C19 C 0.7519(4) 0.3095(3) 0.46249(19) 0.0192(7) Uani 1.000000 . C20 C 0.8834(4) 0.2346(3) 0.4798(2) 0.0221(8) Uani 1.000000 . H20 H 0.9010(4) 0.1567(3) 0.4911(2) 0.0266(9) Uiso 1.000000 R C11 C 0.5657(4) 0.3856(3) 0.15008(19) 0.0197(7) Uani 1.000000 . C10 C 0.6992(4) 0.3152(4) 0.1798(2) 0.0239(8) Uani 1.000000 . H10a H 0.7688(4) 0.2970(4) 0.1421(2) 0.0287(10) Uiso 1.000000 R H10b H 0.7214(4) 0.3599(4) 0.2097(2) 0.0287(10) Uiso 1.000000 R C21 C 0.9852(4) 0.2747(4) 0.4801(2) 0.0253(8) Uani 1.000000 . H21 H 1.0710(4) 0.2235(4) 0.4910(2) 0.0303(10) Uiso 1.000000 R C17 C 0.0584(4) 0.7737(4) -0.0052(2) 0.0263(9) Uani 1.000000 . H17 H -0.0230(4) 0.7620(4) 0.0015(2) 0.0315(10) Uiso 1.000000 R C16 C 0.0659(5) 0.8715(4) -0.0462(2) 0.0281(9) Uani 1.000000 . H16 H -0.0119(5) 0.9251(4) -0.0655(2) 0.0338(11) Uiso 1.000000 R C1 C 0.3479(4) 0.1937(3) 0.5180(2) 0.0173(7) Uani 1.000000 . C9 C 0.6981(4) 0.2043(3) 0.2216(2) 0.0219(8) Uani 1.000000 . H9a H 0.7896(4) 0.1554(3) 0.2328(2) 0.0263(9) Uiso 1.000000 R H9b H 0.6650(4) 0.1639(3) 0.1937(2) 0.0263(9) Uiso 1.000000 R C14 C 0.3006(4) 0.8111(3) -0.0292(2) 0.0232(8) Uani 1.000000 . H14 H 0.3813(4) 0.8238(3) -0.0375(2) 0.0279(9) Uiso 1.000000 R C12 C 0.4227(4) 0.6349(3) 0.04236(19) 0.0191(7) Uani 1.000000 . H12 H 0.4998(4) 0.6525(3) 0.03160(19) 0.0230(9) Uiso 1.000000 R C34 C 0.3400(4) 0.0925(4) -0.0020(2) 0.0263(8) Uani 1.000000 . H34 H 0.3695(4) 0.0525(4) -0.0410(2) 0.0315(10) Uiso 1.000000 R Cl1 Cl 0.06732(12) 0.02995(10) 0.31149(7) 0.0383(3) Uani 1.000000 . O11 O 0.0476(6) 0.0051(6) 0.2453(3) 0.0807(17) Uani 1.000000 . O10 O 0.1742(4) 0.0704(4) 0.3048(3) 0.0624(13) Uani 1.000000 . O9 O -0.0560(4) 0.1134(3) 0.3363(2) 0.0443(9) Uani 1.000000 . O12 O 0.0995(5) -0.0731(4) 0.3581(3) 0.0751(18) Uani 1.000000 . O16 O 0.1769(5) 0.2009(5) 0.7681(3) 0.0647(13) Uani 1.000000 . C40 C 0.0940(10) 0.2045(8) 0.8324(4) 0.095(4) Uani 1.000000 . H40a H 0.003(2) 0.220(7) 0.8221(5) 0.143(5) Uiso 1.000000 GR H40b H 0.128(5) 0.132(3) 0.860(2) 0.143(5) Uiso 1.000000 GR H40c H 0.096(7) 0.264(5) 0.857(2) 0.143(5) Uiso 1.000000 GR O15 O 0.7588(4) 0.5544(4) 0.1135(2) 0.0435(9) Uani 1.000000 . H15a H 0.7612(5) 0.570(6) 0.1528(16) 0.0653(13) Uiso 1.000000 GR C37 C 0.8937(6) 0.5054(7) 0.0835(4) 0.0545(16) Uani 1.000000 . H37a H 0.8936(10) 0.465(4) 0.0452(18) 0.082(2) Uiso 1.000000 GR H37b H 0.928(2) 0.5652(8) 0.067(3) 0.082(2) Uiso 1.000000 GR H37c H 0.9504(13) 0.453(4) 0.1181(9) 0.082(2) Uiso 1.000000 GR O17 O 0.4064(4) 0.0160(3) 0.7625(2) 0.0477(10) Uani 1.000000 . C39 C 0.5053(10) 0.0484(12) 0.7672(7) 0.120(5) Uani 1.000000 . O14 O 0.4816(7) 0.7355(6) 0.1583(3) 0.0873(18) Uani 1.000000 . H14a H 0.5418(19) 0.696(10) 0.1840(15) 0.131(3) Uiso 1.000000 GR C38 C 0.3625(10) 0.7666(8) 0.1954(4) 0.085(3) Uani 1.000000 . H38a H 0.2906(11) 0.793(6) 0.1644(5) 0.128(4) Uiso 1.000000 GR H38b H 0.357(3) 0.7021(19) 0.226(3) 0.128(4) Uiso 1.000000 GR H38c H 0.354(3) 0.828(5) 0.222(3) 0.128(4) Uiso 1.000000 GR Cl2 Cl 0.72234(15) 0.60101(11) 0.26615(7) 0.0456(3) Uani 1.000000 . O18 O 0.9265(3) 0.3445(3) 0.28915(18) 0.0298(7) Uani 1.000000 . O13 O 0.3686(4) 0.7909(3) 0.3858(2) 0.0345(7) Uani 1.000000 . H17a H 0.3363(15) 0.062(4) 0.779(4) 0.0716(15) Uiso 1.000000 GR H39a H 0.568(6) 0.029(8) 0.727(3) 0.180(7) Uiso 1.000000 GR H39b H 0.4712(16) 0.1299(17) 0.769(6) 0.180(7) Uiso 1.000000 GR H39c H 0.551(7) 0.010(7) 0.809(3) 0.180(7) Uiso 1.000000 GR H13a H 0.352(6) 0.850(4) 0.356(3) 0.0518(11) Uiso 1.000000 G H13b H 0.443(4) 0.778(5) 0.404(3) 0.0518(11) Uiso 1.000000 G H16a H 0.177(9) 0.2652(19) 0.755(3) 0.097(2) Uiso 1.000000 GR H18a H 0.845(2) 0.391(4) 0.291(3) 0.0447(10) Uiso 1.000000 G H18b H 0.942(5) 0.302(4) 0.3277(15) 0.0447(10) Uiso 1.000000 G loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0205(3) 0.0098(2) 0.0185(3) -0.0038(2) -0.0022(2) -0.00230(18) Fe2 0.0187(3) 0.0146(3) 0.0178(3) -0.0053(2) -0.0012(2) -0.00274(19) O8 0.0282(14) 0.0197(13) 0.0204(13) -0.0121(11) -0.0005(11) -0.0045(10) O7 0.0241(14) 0.0198(13) 0.0199(13) -0.0060(11) 0.0004(11) -0.0062(10) O3 0.0199(13) 0.0174(13) 0.0251(14) -0.0073(11) -0.0029(11) -0.0006(10) O4 0.0188(13) 0.0178(13) 0.0262(14) -0.0072(11) -0.0011(11) 0.0014(11) O1 0.0263(14) 0.0143(12) 0.0226(13) -0.0101(11) 0.0021(11) -0.0055(10) O5 0.0227(14) 0.0119(12) 0.0286(14) -0.0060(10) -0.0056(11) 0.0019(10) O6 0.0247(14) 0.0128(12) 0.0262(14) -0.0047(11) -0.0054(11) -0.0031(10) O2 0.0255(14) 0.0178(13) 0.0247(14) -0.0070(11) 0.0013(11) -0.0052(11) N5 0.0210(15) 0.0079(13) 0.0180(14) 0.0010(12) -0.0045(12) 0.0005(11) N6 0.0183(15) 0.0107(14) 0.0256(16) 0.0012(12) -0.0057(12) -0.0017(12) N1 0.0210(15) 0.0093(13) 0.0201(15) -0.0002(12) 0.0004(12) -0.0041(11) N2 0.0302(18) 0.0137(15) 0.0205(16) -0.0032(13) 0.0018(13) -0.0069(12) N7 0.0242(16) 0.0169(15) 0.0176(15) -0.0069(13) 0.0025(12) -0.0030(12) N8 0.0149(14) 0.0178(15) 0.0161(14) -0.0044(12) -0.0014(11) -0.0012(11) N3 0.0190(15) 0.0151(15) 0.0228(16) -0.0031(12) -0.0036(12) -0.0014(12) N4 0.0146(14) 0.0145(14) 0.0205(15) -0.0020(11) -0.0012(11) -0.0048(12) C35 0.0223(19) 0.025(2) 0.0245(19) -0.0096(16) -0.0022(15) -0.0043(16) C33 0.032(2) 0.0164(18) 0.040(2) -0.0076(17) -0.0003(19) -0.0067(17) C31 0.0185(17) 0.0146(17) 0.0252(19) -0.0013(14) -0.0032(14) -0.0043(14) C36 0.0189(17) 0.0168(17) 0.0235(18) -0.0048(14) -0.0050(14) -0.0049(14) C30 0.0229(19) 0.0193(18) 0.0227(19) -0.0077(15) -0.0001(15) -0.0022(15) C3 0.0208(18) 0.0199(18) 0.0224(18) -0.0047(15) -0.0026(14) -0.0030(14) C4 0.027(2) 0.0134(17) 0.034(2) -0.0091(15) -0.0001(17) -0.0022(15) C5 0.026(2) 0.0151(17) 0.034(2) -0.0056(15) -0.0033(16) -0.0088(15) C6 0.0164(16) 0.0102(15) 0.0237(18) -0.0005(13) -0.0039(14) -0.0016(13) C7 0.0187(17) 0.0122(16) 0.0255(19) -0.0002(13) -0.0025(14) -0.0070(14) C2 0.0244(19) 0.0154(17) 0.0215(18) -0.0029(15) -0.0049(15) -0.0020(14) C8 0.0202(18) 0.0167(17) 0.0189(18) 0.0027(14) -0.0029(14) -0.0027(14) C32 0.034(2) 0.022(2) 0.031(2) -0.0122(18) 0.0045(18) -0.0034(16) C29 0.0189(17) 0.0179(17) 0.0179(17) -0.0005(14) -0.0053(14) -0.0033(14) C18 0.0227(18) 0.0112(15) 0.0184(17) -0.0016(14) 0.0004(14) -0.0046(13) C13 0.0228(18) 0.0129(16) 0.0184(17) -0.0020(14) -0.0012(14) -0.0052(13) C15 0.031(2) 0.0149(17) 0.027(2) -0.0007(16) -0.0031(17) -0.0007(15) C26 0.0179(17) 0.0168(17) 0.0167(16) -0.0025(14) 0.0029(13) -0.0049(13) C27 0.0204(18) 0.0182(18) 0.0210(18) 0.0026(15) -0.0051(14) -0.0057(14) C28 0.0153(17) 0.0260(19) 0.0212(18) -0.0012(15) -0.0029(14) -0.0066(15) C25 0.0236(18) 0.0102(15) 0.0203(17) -0.0046(14) -0.0013(14) -0.0023(13) C24 0.0217(18) 0.0119(16) 0.0185(17) -0.0036(14) -0.0008(14) -0.0043(13) C23 0.0210(18) 0.0154(17) 0.0248(19) -0.0044(14) -0.0001(15) -0.0040(14) C22 0.0239(19) 0.025(2) 0.0242(19) -0.0091(16) -0.0028(15) -0.0046(15) C19 0.0255(19) 0.0132(16) 0.0166(16) -0.0043(14) -0.0006(14) -0.0026(13) C20 0.026(2) 0.0126(16) 0.027(2) -0.0055(15) -0.0056(15) -0.0010(14) C11 0.0229(18) 0.0163(17) 0.0166(17) -0.0029(14) 0.0005(14) -0.0056(13) C10 0.0193(18) 0.0237(19) 0.0227(19) -0.0015(15) 0.0010(15) -0.0030(15) C21 0.025(2) 0.023(2) 0.0212(19) 0.0005(16) -0.0057(15) -0.0037(15) C17 0.0210(19) 0.0211(19) 0.028(2) 0.0033(15) -0.0049(16) -0.0032(16) C16 0.030(2) 0.0193(19) 0.026(2) 0.0006(16) -0.0046(17) -0.0007(16) C1 0.0163(16) 0.0108(15) 0.0222(18) -0.0009(13) -0.0033(13) -0.0028(13) C9 0.0172(17) 0.0187(18) 0.0226(19) 0.0002(14) 0.0021(14) -0.0010(14) C14 0.025(2) 0.0166(18) 0.0256(19) -0.0058(15) 0.0020(15) -0.0037(15) C12 0.0251(19) 0.0123(16) 0.0176(17) -0.0033(14) 0.0007(14) -0.0060(13) C34 0.026(2) 0.023(2) 0.029(2) -0.0060(16) -0.0014(16) -0.0099(16) Cl1 0.0303(6) 0.0301(6) 0.0408(6) -0.0020(4) 0.0041(5) 0.0086(5) O11 0.078(4) 0.109(5) 0.057(3) -0.033(3) 0.020(3) -0.037(3) O10 0.037(2) 0.063(3) 0.081(3) -0.021(2) -0.009(2) 0.026(3) O9 0.039(2) 0.0292(18) 0.054(2) -0.0056(16) 0.0079(17) -0.0007(16) O12 0.042(2) 0.045(3) 0.108(4) -0.001(2) 0.000(3) 0.044(3) O16 0.054(3) 0.061(3) 0.065(3) -0.002(2) -0.002(2) -0.019(2) C40 0.099(7) 0.066(5) 0.054(4) 0.036(5) 0.010(4) 0.009(4) O15 0.041(2) 0.056(2) 0.042(2) -0.0282(19) -0.0045(16) -0.0021(18) C37 0.037(3) 0.073(4) 0.062(4) -0.028(3) -0.003(3) -0.014(3) O17 0.055(2) 0.0251(18) 0.061(3) -0.0091(17) 0.007(2) -0.0222(17) C39 0.065(6) 0.149(11) 0.155(12) -0.024(7) -0.003(6) -0.088(10) O14 0.105(5) 0.093(5) 0.073(4) -0.047(4) 0.010(3) -0.022(3) C38 0.108(7) 0.070(5) 0.049(4) -0.006(5) 0.021(4) -0.012(4) Cl2 0.0545(8) 0.0334(6) 0.0331(6) 0.0008(6) 0.0014(5) -0.0048(5) O18 0.0269(16) 0.0259(16) 0.0354(17) -0.0094(13) 0.0054(13) -0.0062(13) O13 0.0366(18) 0.0173(15) 0.049(2) -0.0078(13) -0.0046(15) -0.0070(14) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940 47.77840 -9.55739974976 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350 76.88050 1.03690004349 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O5 Fe1 O1 91.62(13) O6 Fe1 O1 92.02(12) O6 Fe1 O5 158.10(11) O2 Fe1 O1 159.92(11) O2 Fe1 O5 91.90(12) O2 Fe1 O6 92.05(12) N5 Fe1 O1 115.45(12) N5 Fe1 O5 84.26(12) N5 Fe1 O6 74.69(12) N5 Fe1 O2 84.58(12) N1 Fe1 O1 84.88(12) N1 Fe1 O5 107.85(12) N1 Fe1 O6 93.98(12) N1 Fe1 O2 75.22(12) N1 Fe1 N5 156.55(13) O7 Fe2 O8 159.10(12) O3 Fe2 O8 92.19(12) O3 Fe2 O7 89.10(11) O4 Fe2 O8 95.14(13) O4 Fe2 O7 90.71(12) O4 Fe2 O3 159.75(12) N8 Fe2 O8 84.44(12) N8 Fe2 O7 74.80(12) N8 Fe2 O3 86.92(11) N8 Fe2 O4 112.55(12) N4 Fe2 O8 105.28(12) N4 Fe2 O7 95.22(12) N4 Fe2 O3 75.23(12) N4 Fe2 O4 84.62(12) N4 Fe2 N8 159.80(13) C36 O8 Fe2 134.7(3) C29 O7 Fe2 116.2(2) C11 O3 Fe2 116.0(2) C18 O4 Fe2 136.0(3) C1 O1 Fe1 135.8(2) C19 O5 Fe1 133.4(2) C26 O6 Fe1 116.7(3) C8 O2 Fe1 116.4(3) N6 N5 Fe1 112.8(2) C25 N5 Fe1 129.5(3) C25 N5 N6 116.8(3) H6 N6 N5 122.48(19) C26 N6 N5 115.0(3) C26 N6 H6 122.5(2) N2 N1 Fe1 112.1(2) C7 N1 Fe1 129.6(3) C7 N1 N2 118.3(3) H2 N2 N1 122.0(2) C8 N2 N1 116.0(3) C8 N2 H2 122.0(2) N8 N7 H7 123.04(19) C29 N7 H7 123.0(2) C29 N7 N8 113.9(3) N7 N8 Fe2 113.7(2) C30 N8 Fe2 129.2(3) C30 N8 N7 116.1(3) N4 N3 H3 122.63(19) C11 N3 H3 122.6(2) C11 N3 N4 114.7(3) N3 N4 Fe2 113.9(2) C12 N4 Fe2 131.0(3) C12 N4 N3 115.1(3) C36 C35 H35 119.7(2) C34 C35 H35 119.7(3) C34 C35 C36 120.5(4) C32 C33 H33 120.2(3) C34 C33 H33 120.2(2) C34 C33 C32 119.5(4) C30 C31 C36 123.7(4) C32 C31 C36 119.5(4) C32 C31 C30 116.8(4) C35 C36 O8 120.0(4) C31 C36 O8 121.6(3) C31 C36 C35 118.4(4) C31 C30 N8 122.3(4) H30 C30 N8 118.8(2) H30 C30 C31 118.8(2) C4 C3 H3a 119.0(2) C2 C3 H3a 119.0(2) C2 C3 C4 122.0(4) H4 C4 C3 121.2(2) C5 C4 C3 117.5(4) C5 C4 H4 121.2(2) H5 C5 C4 118.8(2) C6 C5 C4 122.4(4) C6 C5 H5 118.8(2) C7 C6 C5 118.1(3) C1 C6 C5 119.6(4) C1 C6 C7 122.3(3) C6 C7 N1 124.1(3) H7a C7 N1 117.9(2) H7a C7 C6 117.9(2) H2a C2 C3 119.8(2) C1 C2 C3 120.5(4) C1 C2 H2a 119.8(2) N2 C8 O2 119.9(4) C9 C8 O2 122.0(4) C9 C8 N2 118.0(3) C31 C32 C33 120.7(4) H32 C32 C33 119.6(3) H32 C32 C31 119.6(3) N7 C29 O7 120.7(4) C28 C29 O7 122.3(4) C28 C29 N7 117.0(4) C13 C18 O4 122.9(3) C17 C18 O4 119.0(4) C17 C18 C13 118.1(4) C14 C13 C18 119.7(4) C12 C13 C18 122.9(3) C12 C13 C14 117.4(4) C16 C15 H15 120.5(2) C14 C15 H15 120.5(3) C14 C15 C16 119.0(4) N6 C26 O6 120.7(3) C27 C26 O6 121.6(4) C27 C26 N6 117.7(3) H27a C27 C26 109.3(2) H27b C27 C26 109.3(2) H27b C27 H27a 107.9 C28 C27 C26 111.7(3) C28 C27 H27a 109.3(2) C28 C27 H27b 109.3(2) C27 C28 C29 111.0(3) H28a C28 C29 109.4(2) H28a C28 C27 109.4(2) H28b C28 C29 109.4(2) H28b C28 C27 109.4(2) H28b C28 H28a 108.0 H25 C25 N5 118.6(2) C24 C25 N5 122.9(3) C24 C25 H25 118.6(2) C23 C24 C25 118.1(3) C19 C24 C25 122.4(3) C19 C24 C23 119.5(3) H23 C23 C24 119.4(2) C22 C23 C24 121.3(4) C22 C23 H23 119.4(2) H22 C22 C23 120.5(2) C21 C22 C23 119.1(4) C21 C22 H22 120.5(2) C24 C19 O5 122.4(3) C20 C19 O5 119.8(3) C20 C19 C24 117.8(4) H20 C20 C19 119.4(2) C21 C20 C19 121.2(4) C21 C20 H20 119.4(2) N3 C11 O3 120.1(4) C10 C11 O3 122.5(4) C10 C11 N3 117.4(4) H10a C10 C11 109.2(2) H10b C10 C11 109.2(2) H10b C10 H10a 107.9 C9 C10 C11 112.2(3) C9 C10 H10a 109.2(2) C9 C10 H10b 109.2(2) C20 C21 C22 121.2(4) H21 C21 C22 119.4(2) H21 C21 C20 119.4(2) H17 C17 C18 120.1(2) C16 C17 C18 119.9(4) C16 C17 H17 120.1(3) C17 C16 C15 122.0(4) H16 C16 C15 119.0(2) H16 C16 C17 119.0(3) C6 C1 O1 123.1(3) C2 C1 O1 119.0(3) C2 C1 C6 117.9(3) C10 C9 C8 111.1(3) H9a C9 C8 109.4(2) H9a C9 C10 109.4(2) H9b C9 C8 109.4(2) H9b C9 C10 109.4(2) H9b C9 H9a 108.0 C15 C14 C13 121.4(4) H14 C14 C13 119.3(2) H14 C14 C15 119.3(3) C13 C12 N4 122.5(4) H12 C12 N4 118.8(2) H12 C12 C13 118.8(2) C33 C34 C35 121.3(4) H34 C34 C35 119.3(3) H34 C34 C33 119.3(2) O10 Cl1 O11 109.4(4) O9 Cl1 O11 108.2(3) O9 Cl1 O10 111.5(3) O12 Cl1 O11 108.2(4) O12 Cl1 O10 110.1(3) O12 Cl1 O9 109.4(3) H16a O16 C40 109.5 H40a C40 O16 109.5 H40b C40 O16 109.5 H40b C40 H40a 109.5 H40c C40 O16 109.5 H40c C40 H40a 109.5 H40c C40 H40b 109.5 C37 O15 H15a 109.5 H37a C37 O15 109.5 H37b C37 O15 109.5 H37b C37 H37a 109.5 H37c C37 O15 109.5 H37c C37 H37a 109.5 H37c C37 H37b 109.5 H17a O17 C39 109.5 H39a C39 O17 109.5 H39b C39 O17 109.5 H39b C39 H39a 109.5 H39c C39 O17 109.5 H39c C39 H39a 109.5 H39c C39 H39b 109.5 C38 O14 H14a 109.5 H38a C38 O14 109.5 H38b C38 O14 109.5 H38b C38 H38a 109.5 H38c C38 O14 109.5 H38c C38 H38a 109.5 H38c C38 H38b 109.5 H18b O18 H18a 109.5 H13b O13 H13a 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 O1 1.898(3) Fe1 O5 1.898(3) Fe1 O6 2.086(3) Fe1 O2 2.080(3) Fe1 N5 2.125(3) Fe1 N1 2.118(3) Fe2 O8 1.902(3) Fe2 O7 2.099(3) Fe2 O3 2.090(3) Fe2 O4 1.902(3) Fe2 N8 2.100(3) Fe2 N4 2.092(3) O8 C36 1.332(5) O7 C29 1.248(5) O3 C11 1.272(5) O4 C18 1.317(5) O1 C1 1.316(5) O5 C19 1.326(5) O6 C26 1.258(5) O2 C8 1.257(5) N5 N6 1.394(4) N5 C25 1.280(5) N6 H6 0.8600 N6 C26 1.315(5) N1 N2 1.385(5) N1 C7 1.270(5) N2 H2 0.8600 N2 C8 1.321(6) N7 H7 0.8600 N7 N8 1.405(4) N7 C29 1.334(5) N8 C30 1.291(5) N3 H3 0.8600 N3 N4 1.392(4) N3 C11 1.326(5) N4 C12 1.293(5) C35 H35 0.9300 C35 C36 1.408(6) C35 C34 1.380(6) C33 H33 0.9300 C33 C32 1.380(6) C33 C34 1.380(7) C31 C36 1.416(6) C31 C30 1.435(5) C31 C32 1.410(6) C30 H30 0.9300 C3 H3a 0.9300 C3 C4 1.401(6) C3 C2 1.377(6) C4 H4 0.9300 C4 C5 1.382(6) C5 H5 0.9300 C5 C6 1.396(6) C6 C7 1.436(5) C6 C1 1.419(5) C7 H7a 0.9300 C2 H2a 0.9300 C2 C1 1.415(5) C8 C9 1.514(5) C32 H32 0.9300 C29 C28 1.511(5) C18 C13 1.413(6) C18 C17 1.431(5) C13 C14 1.414(5) C13 C12 1.437(5) C15 H15 0.9300 C15 C16 1.371(7) C15 C14 1.393(6) C26 C27 1.506(5) C27 H27a 0.9700 C27 H27b 0.9700 C27 C28 1.536(6) C28 H28a 0.9700 C28 H28b 0.9700 C25 H25 0.9300 C25 C24 1.449(5) C24 C23 1.408(5) C24 C19 1.428(5) C23 H23 0.9300 C23 C22 1.376(6) C22 H22 0.9300 C22 C21 1.405(6) C19 C20 1.415(5) C20 H20 0.9300 C20 C21 1.366(6) C11 C10 1.498(5) C10 H10a 0.9700 C10 H10b 0.9700 C10 C9 1.523(6) C21 H21 0.9300 C17 H17 0.9300 C17 C16 1.399(6) C16 H16 0.9300 C9 H9a 0.9700 C9 H9b 0.9700 C14 H14 0.9300 C12 H12 0.9300 C34 H34 0.9300 Cl1 O11 1.424(6) Cl1 O10 1.407(5) Cl1 O9 1.428(4) Cl1 O12 1.426(4) O16 C40 1.445(9) O16 H16a 0.8200 C40 H40a 0.9600 C40 H40b 0.9600 C40 H40c 0.9600 O15 H15a 0.8200 O15 C37 1.431(7) C37 H37a 0.9600 C37 H37b 0.9600 C37 H37c 0.9600 O17 C39 1.290(11) O17 H17a 0.8200 C39 H39a 0.9600 C39 H39b 0.9600 C39 H39c 0.9600 O14 H14a 0.8200 O14 C38 1.339(10) C38 H38a 0.9600 C38 H38b 0.9600 C38 H38c 0.9600 O18 H18a 0.8500 O18 H18b 0.8500 O13 H13a 0.8500 O13 H13b 0.8500