#------------------------------------------------------------------------------ #$Date: 2018-12-11 01:31:04 +0200 (Tue, 11 Dec 2018) $ #$Revision: 212509 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550339.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_1550339 loop_ _publ_author_name 'Carey, Monica C.' 'Adelman, Sara L.' 'McCusker, James K.' _publ_section_title ; Insights into the excited state dynamics of Fe(ii) polypyridyl complexes from variable-temperature ultrafast spectroscopy ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C8SC04025G _journal_year 2019 _chemical_absolute_configuration ad _chemical_formula_moiety 'C30 H22 Fe N6, 2(F6 P), 2(C2 H3 N)' _chemical_formula_sum 'C34 H28 F12 Fe N8 P2' _chemical_formula_weight 894.43 _space_group_crystal_system tetragonal _space_group_IT_number 76 _space_group_name_Hall 'P 4w' _space_group_name_H-M_alt 'P 41' _symmetry_space_group_name_Hall 'P 4w' _symmetry_space_group_name_H-M 'P 41' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2017-11-06 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2017-12-12 deposited with the CCDC. 2018-11-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.3462(2) _cell_length_b 12.3462(2) _cell_length_c 48.9067(9) _cell_measurement_reflns_used 9956 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 72.15 _cell_measurement_theta_min 4.01 _cell_volume 7454.8(2) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'COSMO (BRUKER, V1.61, 2009)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)' _computing_structure_solution 'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)' _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 8.4 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w and \f' _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0446 _diffrn_reflns_av_unetI/netI 0.0912 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 60 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_number 26729 _diffrn_reflns_point_group_measured_fraction_full 0.826 _diffrn_reflns_point_group_measured_fraction_max 0.811 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.144 _diffrn_reflns_theta_min 3.615 _diffrn_source 'sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.957 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.6018 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0986 before and 0.0747 after correction. The Ratio of minimum to maximum transmission is 0.7986. The \l/2 correction factor is 0.0015.' _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.594 _exptl_crystal_description plate _exptl_crystal_F_000 3616 _exptl_crystal_size_max 0.216 _exptl_crystal_size_mid 0.193 _exptl_crystal_size_min 0.159 _refine_diff_density_max 0.518 _refine_diff_density_min -0.379 _refine_diff_density_rms 0.061 _refine_ls_abs_structure_details ; Flack x determined using 3167 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.016(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1031 _refine_ls_number_reflns 11934 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.979 _refine_ls_R_factor_all 0.0607 _refine_ls_R_factor_gt 0.0487 _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^)+(0.0369P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1081 _refine_ls_wR_factor_ref 0.1141 _reflns_Friedel_coverage 0.617 _reflns_Friedel_fraction_full 0.653 _reflns_Friedel_fraction_max 0.627 _reflns_number_gt 9923 _reflns_number_total 11934 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL sla_terpy_1_a.res in P4(1) REM Old TITL SLA_terpy_1 in P4(3) REM SHELXT solution in P4(1) REM R1 0.144, Rweak 0.035, Alpha 0.008, Orientation as input REM Flack x = 0.092 ( 0.005 ) from Parsons' quotients REM Formula found by SHELXT: C65 N16 F25 P4 Fe2 CELL 1.54178 12.3462 12.3462 48.9067 90 90 90 ZERR 8 0.0002 0.0002 0.0009 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM -Y,+X,0.25+Z SYMM +Y,-X,0.75+Z SFAC C H F Fe N P UNIT 272 224 96 8 64 16 L.S. 14 PLAN 20 SIZE 0.159 0.193 0.216 TEMP -100.12 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.036900 FVAR 0.17173 FE01 4 0.431619 -0.067399 0.547632 11.00000 0.01988 0.01885 = 0.01621 -0.00092 0.00071 0.00116 FE02 4 -0.076277 0.419694 0.526008 11.00000 0.02071 0.02006 = 0.02185 -0.00041 -0.00155 0.00019 P003 6 0.648754 0.674650 0.392872 11.00000 0.03784 0.05334 = 0.03011 0.00777 -0.00015 0.01172 P004 6 0.809952 -0.234770 0.620929 11.00000 0.04856 0.07376 = 0.03030 0.00051 0.01075 0.00486 P005 6 0.092822 -0.210308 0.454918 11.00000 0.06331 0.06857 = 0.03017 -0.01468 0.00284 -0.00980 P006 6 0.231853 0.304616 0.423037 11.00000 0.05261 0.07491 = 0.03974 0.02219 -0.01230 -0.00009 N007 5 0.422555 -0.035775 0.585197 11.00000 0.02720 0.01823 = 0.01681 0.00210 0.00012 0.00207 N008 5 0.578168 -0.006600 0.552975 11.00000 0.02250 0.01893 = 0.02510 0.00077 -0.00199 0.00006 F009 3 0.731776 0.576105 0.390056 11.00000 0.07128 0.06660 = 0.04587 0.00134 0.00106 0.03159 N00A 5 -0.019189 0.271461 0.520579 11.00000 0.02199 0.01867 = 0.03343 0.00062 0.00298 0.00429 N00B 5 -0.138098 0.565763 0.519085 11.00000 0.02258 0.02046 = 0.02714 0.00289 -0.00108 0.00017 N00C 5 0.374987 0.069650 0.532591 11.00000 0.02135 0.02134 = 0.02920 0.00583 -0.00144 0.00087 N00D 5 0.443379 -0.100340 0.510228 11.00000 0.02106 0.03070 = 0.01819 -0.00559 0.00368 -0.00387 N00E 5 -0.097806 0.408255 0.487959 11.00000 0.01986 0.02973 = 0.02041 0.00145 0.00097 -0.00247 N00F 5 -0.055910 0.430641 0.564224 11.00000 0.04046 0.02110 = 0.02709 -0.00092 -0.00814 0.00575 F00G 3 0.314671 0.349348 0.444715 11.00000 0.05644 0.08962 = 0.04828 0.00737 -0.00822 0.00260 N00H 5 0.491220 -0.215030 0.550678 11.00000 0.02195 0.02112 = 0.03259 -0.00164 -0.00052 0.00038 N00I 5 0.071729 0.480700 0.526178 11.00000 0.01851 0.01927 = 0.05859 0.00476 -0.00382 -0.00095 F00J 3 0.565625 0.772815 0.395781 11.00000 0.08202 0.08336 = 0.05880 0.02573 0.01382 0.05035 F00K 3 0.159462 0.412548 0.426559 11.00000 0.07924 0.08357 = 0.06671 0.01891 -0.01572 0.01998 N00L 5 0.282331 -0.119096 0.554735 11.00000 0.02165 0.02153 = 0.02275 0.00363 0.00043 0.00091 C00M 1 0.410807 0.012292 0.639747 11.00000 0.05256 0.03794 = 0.02180 -0.01001 -0.00421 0.00458 AFIX 43 H00M 2 0.406224 0.029592 0.658639 11.00000 -1.20000 AFIX 0 F00N 3 0.305778 0.198135 0.420004 11.00000 0.10908 0.08013 = 0.05062 0.00350 0.00004 0.02007 C00O 1 -0.024796 0.234384 0.494210 11.00000 0.02363 0.03058 = 0.02783 -0.00070 0.00724 -0.00108 C00P 1 0.602268 0.017088 0.579606 11.00000 0.02631 0.02089 = 0.02616 0.00179 -0.00282 0.00210 F00Q 3 0.166906 0.247403 0.446961 11.00000 0.04478 0.12683 = 0.08356 0.05877 -0.00126 0.00236 F00R 3 0.143845 -0.204282 0.425747 11.00000 0.12057 0.09052 = 0.04590 -0.00873 0.03144 0.00365 C00S 1 0.022711 0.206227 0.539271 11.00000 0.02065 0.03058 = 0.03022 -0.00136 0.00002 -0.00194 AFIX 43 H00S 2 0.028828 0.232031 0.557506 11.00000 -1.20000 AFIX 0 F00T 3 0.297233 0.359225 0.398607 11.00000 0.12176 0.09528 = 0.04199 0.02218 0.02466 0.00104 C00U 1 0.248054 -0.103616 0.580804 11.00000 0.02924 0.02283 = 0.02432 0.00248 0.00283 0.00419 C00V 1 -0.070421 0.314939 0.474965 11.00000 0.02513 0.02764 = 0.02835 -0.00306 0.00599 -0.00232 N00W 5 -0.217175 0.360655 0.538222 11.00000 0.02772 0.01884 = 0.02832 0.00200 0.00420 0.00061 C00X 1 0.512869 -0.263435 0.526304 11.00000 0.02019 0.02250 = 0.03726 -0.00884 0.00768 -0.00146 C00Y 1 0.057945 0.102590 0.533576 11.00000 0.03120 0.02736 = 0.04420 0.00865 -0.00014 0.00506 AFIX 43 H00Y 2 0.085717 0.057388 0.547646 11.00000 -1.20000 AFIX 0 C00Z 1 0.506268 0.028912 0.625802 11.00000 0.04271 0.02953 = 0.02713 -0.00518 -0.00442 -0.00173 AFIX 43 H00Z 2 0.568061 0.057015 0.634948 11.00000 -1.20000 AFIX 0 F010 3 0.674245 0.707086 0.362550 11.00000 0.12538 0.11826 = 0.06344 0.04605 0.04209 0.05426 C011 1 -0.139736 0.492997 0.474032 11.00000 0.02286 0.03153 = 0.02356 0.00261 0.00215 0.00010 F012 3 0.623532 0.642673 0.423253 11.00000 0.16790 0.15168 = 0.03946 0.04130 0.03794 0.09763 C013 1 0.329336 -0.054674 0.598719 11.00000 0.02784 0.02409 = 0.02321 0.00481 0.00315 0.00439 C014 1 0.373936 0.073349 0.504665 11.00000 0.03068 0.03109 = 0.02371 0.00531 -0.00257 0.00358 C015 1 -0.160404 0.584907 0.492020 11.00000 0.02392 0.03060 = 0.02659 0.00631 0.00025 0.00236 C016 1 0.485165 -0.196671 0.502588 11.00000 0.02305 0.03133 = 0.02745 -0.01038 0.00481 -0.00621 C017 1 0.655404 0.008546 0.533960 11.00000 0.02406 0.02461 = 0.03676 -0.00093 0.00288 -0.00010 AFIX 43 H017 2 0.638726 -0.005696 0.515341 11.00000 -1.20000 AFIX 0 C018 1 0.510677 0.003821 0.598067 11.00000 0.03200 0.02231 = 0.02192 -0.00078 -0.00762 0.00190 C019 1 0.413100 -0.025611 0.491378 11.00000 0.02699 0.03560 = 0.02517 0.00102 0.00077 -0.00137 C01A 1 0.337961 0.165644 0.490713 11.00000 0.04555 0.05093 = 0.03244 0.00833 -0.00571 0.00644 AFIX 43 H01A 2 0.337457 0.167335 0.471293 11.00000 -1.20000 AFIX 0 C01B 1 0.784186 0.063365 0.567455 11.00000 0.02637 0.03230 = 0.05333 0.00221 -0.00628 0.00019 AFIX 43 H01B 2 0.855627 0.084716 0.572252 11.00000 -1.20000 AFIX 0 C01C 1 -0.088291 0.303799 0.447166 11.00000 0.03130 0.03844 = 0.03790 -0.00710 0.00684 -0.00145 AFIX 43 H01C 2 -0.071217 0.238001 0.438065 11.00000 -1.20000 AFIX 0 C01D 1 0.321214 -0.029719 0.626238 11.00000 0.03865 0.03546 = 0.02854 0.00197 0.00696 0.00383 AFIX 43 H01D 2 0.255154 -0.041191 0.635769 11.00000 -1.20000 AFIX 0 C01E 1 -0.152084 0.645863 0.536793 11.00000 0.02209 0.03011 = 0.03071 -0.00080 -0.00505 -0.00209 AFIX 43 H01E 2 -0.135656 0.632895 0.555485 11.00000 -1.20000 AFIX 0 C01F 1 -0.136471 0.399539 0.581053 11.00000 0.04738 0.03605 = 0.02167 -0.00259 0.00208 0.01275 C01G 1 0.037841 0.467984 0.574164 11.00000 0.04372 0.02839 = 0.04756 -0.01174 -0.02291 0.00815 C01H 1 0.010910 0.132901 0.487079 11.00000 0.03754 0.03027 = 0.03330 -0.00673 0.00343 0.00066 AFIX 43 H01H 2 0.007202 0.109412 0.468606 11.00000 -1.20000 AFIX 0 C01I 1 0.339510 0.155775 0.546595 11.00000 0.02768 0.02416 = 0.03046 -0.00442 0.00044 -0.00180 AFIX 43 H01I 2 0.338611 0.152822 0.566004 11.00000 -1.20000 AFIX 0 C01J 1 0.214566 -0.164285 0.536973 11.00000 0.02616 0.02762 = 0.02696 -0.00154 0.00052 -0.00040 AFIX 43 H01J 2 0.238449 -0.173919 0.518669 11.00000 -1.20000 AFIX 0 C01K 1 -0.213003 0.767393 0.501975 11.00000 0.03651 0.02695 = 0.04124 0.00596 0.00430 0.00662 AFIX 43 H01K 2 -0.237989 0.836479 0.496199 11.00000 -1.20000 AFIX 0 C01L 1 -0.199362 0.685540 0.483684 11.00000 0.03511 0.03249 = 0.03456 0.00482 -0.00072 0.00053 AFIX 43 H01L 2 -0.216622 0.697135 0.464982 11.00000 -1.20000 AFIX 0 C01M 1 0.705559 0.051490 0.587613 11.00000 0.02968 0.03550 = 0.03627 0.00219 -0.01128 -0.00621 AFIX 43 H01M 2 0.721482 0.066279 0.606247 11.00000 -1.20000 AFIX 0 F01N 3 0.685242 -0.221532 0.621277 11.00000 0.05002 0.34779 = 0.05746 -0.03806 0.00056 0.02856 C01O 1 0.304135 0.248892 0.533685 11.00000 0.04045 0.03153 = 0.05167 0.00074 -0.00607 0.00931 AFIX 43 H01O 2 0.280396 0.309398 0.544082 11.00000 -1.20000 AFIX 0 F01P 3 0.146593 0.260144 0.401697 11.00000 0.15694 0.08582 = 0.11223 0.03118 -0.09944 -0.02484 C01Q 1 0.512832 -0.269521 0.573771 11.00000 0.03083 0.02892 = 0.03728 0.00370 -0.00090 -0.00160 AFIX 43 H01Q 2 0.498347 -0.235415 0.590795 11.00000 -1.20000 AFIX 0 C01R 1 -0.297531 0.322430 0.522796 11.00000 0.02489 0.02814 = 0.04202 -0.00640 -0.00256 -0.00011 AFIX 43 H01R 2 -0.287895 0.320258 0.503532 11.00000 -1.20000 AFIX 0 C01S 1 0.113181 0.496331 0.551667 11.00000 0.03145 0.02463 = 0.07244 -0.00345 -0.02104 0.00250 C01T 1 -0.131560 0.390478 0.432877 11.00000 0.03442 0.04977 = 0.02374 -0.00274 0.00153 -0.00284 AFIX 43 H01T 2 -0.143643 0.384170 0.413760 11.00000 -1.20000 AFIX 0 F01U 3 0.557189 0.598454 0.382273 11.00000 0.04688 0.14159 = 0.16207 -0.05948 0.01060 -0.01273 C01V 1 0.556983 -0.366928 0.525072 11.00000 0.02847 0.03103 = 0.05383 -0.01314 0.00891 -0.00500 AFIX 43 H01V 2 0.572605 -0.399440 0.507914 11.00000 -1.20000 AFIX 0 F01W 3 0.810473 -0.187024 0.591357 11.00000 0.12239 0.19543 = 0.05590 0.05131 0.02881 0.06796 C01X 1 0.145963 -0.135848 0.589070 11.00000 0.03055 0.04106 = 0.02585 -0.00142 0.00461 -0.00025 AFIX 43 H01X 2 0.123691 -0.125832 0.607491 11.00000 -1.20000 AFIX 0 C01Y 1 -0.189460 0.747534 0.529396 11.00000 0.03264 0.02230 = 0.04297 -0.00066 0.00533 -0.00125 AFIX 43 H01Y 2 -0.198858 0.802625 0.542748 11.00000 -1.20000 AFIX 0 C01Z 1 0.497245 -0.223164 0.475333 11.00000 0.04462 0.04265 = 0.03228 -0.01829 0.00903 -0.00222 AFIX 43 H01Z 2 0.526706 -0.290977 0.469952 11.00000 -1.20000 AFIX 0 C020 1 0.076124 -0.183035 0.570221 11.00000 0.02703 0.04751 = 0.03884 0.01092 0.00719 -0.00444 AFIX 43 H020 2 0.005335 -0.204602 0.575544 11.00000 -1.20000 AFIX 0 C021 1 0.110879 -0.198127 0.543721 11.00000 0.03125 0.03598 = 0.03510 -0.00054 -0.00696 -0.00598 AFIX 43 H021 2 0.065117 -0.230777 0.530457 11.00000 -1.20000 AFIX 0 F022 3 0.040015 -0.217146 0.484421 11.00000 0.09286 0.22129 = 0.04519 -0.02746 0.02126 -0.04127 C023 1 0.422568 -0.047666 0.463874 11.00000 0.04683 0.05722 = 0.02080 0.00006 -0.00157 -0.00145 AFIX 43 H023 2 0.400635 0.004175 0.450631 11.00000 -1.20000 AFIX 0 C024 1 -0.230723 0.359586 0.566207 11.00000 0.03551 0.02304 = 0.02971 0.00724 0.00607 0.00802 C025 1 0.758104 0.044099 0.540598 11.00000 0.02579 0.03535 = 0.03846 -0.00266 0.00630 -0.00356 AFIX 43 H025 2 0.810494 0.055185 0.526648 11.00000 -1.20000 AFIX 0 C026 1 0.133544 0.504736 0.504712 11.00000 0.02788 0.03061 = 0.07891 0.01041 0.00776 0.00009 AFIX 43 H026 2 0.105226 0.493703 0.486867 11.00000 -1.20000 AFIX 0 C027 1 0.464500 -0.146455 0.455873 11.00000 0.05578 0.06290 = 0.02304 -0.01535 0.00434 -0.00792 AFIX 43 H027 2 0.471229 -0.162609 0.436957 11.00000 -1.20000 AFIX 0 C028 1 -0.325660 0.324670 0.578142 11.00000 0.04661 0.02911 = 0.03894 0.00992 0.01592 0.00970 AFIX 43 H028 2 -0.334144 0.325517 0.597447 11.00000 -1.20000 AFIX 0 C029 1 -0.394546 0.285705 0.533633 11.00000 0.03039 0.03315 = 0.06145 -0.00460 0.00324 -0.00074 AFIX 43 H029 2 -0.449928 0.259322 0.521907 11.00000 -1.20000 AFIX 0 C02A 1 -0.157418 0.486189 0.446108 11.00000 0.03246 0.04215 = 0.02792 0.00686 -0.00162 0.00571 AFIX 43 H02A 2 -0.186595 0.545784 0.436273 11.00000 -1.20000 AFIX 0 C02B 1 0.303783 0.252751 0.505346 11.00000 0.05102 0.04210 = 0.04704 0.01650 -0.00423 0.01456 AFIX 43 H02B 2 0.279693 0.316171 0.496180 11.00000 -1.20000 AFIX 0 F02C 3 0.935109 -0.251828 0.620536 11.00000 0.05519 0.33572 = 0.07597 0.05445 0.02771 0.03514 N02D 5 0.554033 0.458499 0.474267 11.00000 0.14899 0.09078 = 0.05784 -0.02784 -0.01337 -0.00031 F02E 3 0.810005 -0.277740 0.650481 11.00000 0.07511 0.27534 = 0.05884 0.07288 0.01163 -0.00355 F02F 3 -0.019370 -0.206248 0.441157 11.00000 0.07386 0.37816 = 0.07348 0.02903 -0.00101 0.02594 C02G 1 0.051816 0.066024 0.506797 11.00000 0.04190 0.02703 = 0.04809 -0.00162 0.01276 0.00591 AFIX 43 H02G 2 0.075817 -0.004796 0.502216 11.00000 -1.20000 AFIX 0 C02H 1 -0.123479 0.406766 0.609332 11.00000 0.07764 0.06361 = 0.02889 -0.00989 -0.00585 0.01929 AFIX 43 H02H 2 -0.179901 0.385581 0.621409 11.00000 -1.20000 AFIX 0 F02I 3 0.106425 -0.086950 0.456939 11.00000 0.42339 0.07663 = 0.08610 -0.04522 0.05756 -0.00418 C02J 1 0.555515 -0.373760 0.573880 11.00000 0.03468 0.02851 = 0.05776 0.01236 -0.00555 0.00137 AFIX 43 H02J 2 0.568914 -0.410729 0.590577 11.00000 -1.20000 AFIX 0 C02K 1 -0.409871 0.287683 0.561063 11.00000 0.03180 0.03374 = 0.06798 0.01013 0.02053 -0.00437 AFIX 43 H02K 2 -0.476668 0.264386 0.568704 11.00000 -1.20000 AFIX 0 N02L 5 0.706530 1.102204 0.472251 11.00000 0.17672 0.10949 = 0.04895 -0.01580 0.01852 -0.04094 C02M 1 0.559468 0.416161 0.454078 11.00000 0.05794 0.06388 = 0.06414 -0.01439 -0.00731 0.00613 C02N 1 0.053675 0.476587 0.602114 11.00000 0.06937 0.06316 = 0.06932 -0.02146 -0.04302 0.00730 AFIX 43 H02N 2 0.119851 0.503909 0.609233 11.00000 -1.20000 AFIX 0 F02O 3 0.087607 -0.335025 0.453201 11.00000 0.32474 0.07713 = 0.06073 0.00807 -0.02747 -0.04901 C02P 1 0.728348 1.043963 0.456160 11.00000 0.09696 0.08139 = 0.04532 0.01747 -0.00293 -0.03377 C02Q 1 0.577824 -0.421914 0.549109 11.00000 0.03614 0.02120 = 0.07197 0.00321 -0.00103 0.00471 AFIX 43 H02Q 2 0.607514 -0.492868 0.548550 11.00000 -1.20000 AFIX 0 C02R 1 0.279876 0.557987 0.533421 11.00000 0.02797 0.04200 = 0.15057 0.00441 -0.01482 -0.00563 AFIX 43 H02R 2 0.352109 0.582782 0.535794 11.00000 -1.20000 AFIX 0 F02S 3 0.743611 0.747258 0.403200 11.00000 0.06331 0.12576 = 0.23144 -0.10728 -0.00061 -0.00491 C02T 1 0.567180 0.362686 0.428414 11.00000 0.04958 0.09213 = 0.08012 -0.05099 0.00889 -0.00516 AFIX 137 H02C 2 0.499915 0.373472 0.418130 11.00000 -1.50000 H02D 2 0.578835 0.285055 0.431382 11.00000 -1.50000 H02E 2 0.628108 0.392662 0.418037 11.00000 -1.50000 AFIX 0 C02U 1 -0.027401 0.445139 0.619146 11.00000 0.09584 0.08531 = 0.03251 -0.01847 -0.02174 0.02242 AFIX 43 H02U 2 -0.016937 0.449988 0.638351 11.00000 -1.20000 AFIX 0 F02V 3 0.204158 -0.221103 0.469368 11.00000 0.08830 0.28143 = 0.08582 0.01798 -0.01314 -0.05422 C02W 1 0.217478 0.534865 0.555420 11.00000 0.03735 0.03310 = 0.13479 -0.00475 -0.03110 -0.00345 AFIX 43 H02W 2 0.245126 0.545033 0.573365 11.00000 -1.20000 AFIX 0 C02X 1 0.751399 0.966882 0.435005 11.00000 0.13380 0.07586 = 0.07956 0.01593 0.00692 0.01265 AFIX 137 H02F 2 0.696638 0.972771 0.420576 11.00000 -1.50000 H02I 2 0.750132 0.893571 0.442681 11.00000 -1.50000 H02L 2 0.823179 0.981637 0.427304 11.00000 -1.50000 AFIX 0 F02Y 3 0.818573 -0.121791 0.633313 11.00000 0.29213 0.09836 = 0.20012 -0.03579 -0.10122 -0.03985 F02Z 3 0.803018 -0.345636 0.607305 11.00000 0.31667 0.09924 = 0.17665 -0.02594 -0.07068 0.06578 C030 1 0.237361 0.545136 0.507429 11.00000 0.03031 0.04076 = 0.11945 0.02706 0.01799 0.00057 AFIX 43 H030 2 0.278798 0.563749 0.491751 11.00000 -1.20000 AFIX 0 C031 1 0.311022 0.632062 0.374346 11.00000 0.06118 0.10500 = 0.10843 -0.04397 -0.03977 0.01882 C032 1 0.319471 0.627361 0.403104 11.00000 0.05428 0.13059 = 0.10577 -0.05676 0.02060 -0.00762 AFIX 137 H03A 2 0.395928 0.622073 0.408321 11.00000 -1.50000 H03B 2 0.280348 0.563720 0.409877 11.00000 -1.50000 H03C 2 0.288003 0.693027 0.411081 11.00000 -1.50000 AFIX 0 C033 1 0.120066 -0.031312 0.370536 11.00000 0.08434 0.20814 = 0.09245 0.09958 -0.01796 -0.05101 N034 5 0.303221 0.636183 0.351409 11.00000 0.14206 0.17919 = 0.12652 -0.05244 -0.08523 0.04066 C1 1 0.076655 0.013284 0.395290 11.00000 0.20067 0.07430 = 0.15758 0.03337 -0.03608 -0.00325 AFIX 137 H1A 2 0.036703 0.079830 0.391096 11.00000 -1.50000 H1B 2 0.135979 0.029840 0.407930 11.00000 -1.50000 H1C 2 0.027613 -0.039341 0.403762 11.00000 -1.50000 AFIX 0 N2 5 0.143069 -0.075471 0.350402 11.00000 0.12452 0.39294 = 0.06016 0.07143 0.00322 -0.04061 HKLF 4 REM sla_terpy_1_a.res in P4(1) REM R1 = 0.0487 for 9923 Fo > 4sig(Fo) and 0.0607 for all 11934 data REM 1031 parameters refined using 1 restraints END WGHT 0.0367 0.0000 REM Highest difference peak 0.518, deepest hole -0.379, 1-sigma level 0.061 Q1 1 0.2260 0.2263 0.4133 11.00000 0.05 0.52 Q2 1 0.8234 -0.1819 0.6464 11.00000 0.05 0.51 Q3 1 0.8695 -0.1370 0.6140 11.00000 0.05 0.50 Q4 1 -0.0126 -0.1383 0.4551 11.00000 0.05 0.47 Q5 1 0.7440 -0.3361 0.6254 11.00000 0.05 0.45 Q6 1 0.1936 -0.2772 0.4538 11.00000 0.05 0.44 Q7 1 0.7538 -0.1161 0.6314 11.00000 0.05 0.42 Q8 1 0.1418 -0.0961 0.4546 11.00000 0.05 0.42 Q9 1 0.2023 0.1738 0.3921 11.00000 0.05 0.39 Q10 1 0.7994 -0.3690 0.6021 11.00000 0.05 0.37 Q11 1 0.2273 -0.2280 0.4722 11.00000 0.05 0.35 Q12 1 0.1903 0.1634 0.4366 11.00000 0.05 0.34 Q13 1 0.8611 -0.3405 0.6462 11.00000 0.05 0.32 Q14 1 0.0144 -0.2963 0.4484 11.00000 0.05 0.32 Q15 1 -0.0373 -0.2590 0.4426 11.00000 0.05 0.31 Q16 1 0.5672 0.6013 0.4051 11.00000 0.05 0.31 Q17 1 0.1758 -0.1369 0.4647 11.00000 0.05 0.30 Q18 1 0.6093 0.6565 0.3663 11.00000 0.05 0.29 Q19 1 0.0981 -0.1993 0.4848 11.00000 0.05 0.29 Q20 1 0.8083 -0.2632 0.5901 11.00000 0.05 0.28 REM The information below was added by Olex2. REM REM R1 = 0.0487 for 9923 Fo > 4sig(Fo) and 0.0607 for all 26782 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.52, deepest hole -0.38 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0607 REM R1_gt = 0.0487 REM wR_ref = 0.1141 REM GOOF = 0.979 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 26782 REM Reflections_gt = 9923 REM Parameters = n/a REM Hole = -0.38 REM Peak = 0.52 REM Flack = 0.016(4) ; _cod_data_source_file c8sc04025g2.cif _cod_data_source_block sla_terpy_1 _cod_original_cell_volume 7454.8(3) _cod_database_code 1550339 _shelxl_version_number 2014/6 _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 0.506 _shelx_estimated_absorpt_t_min 0.414 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C00M(H00M), C00S(H00S), C00Y(H00Y), C00Z(H00Z), C017(H017), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C023(H023), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02G(H02G), C02H(H02H), C02J(H02J), C02K(H02K), C02N(H02N), C02Q(H02Q), C02R(H02R), C02U(H02U), C02W(H02W), C030(H030) 2.b Idealised Me refined as rotating group: C02T(H02C,H02D,H02E), C02X(H02F,H02I,H02L), C032(H03A,H03B,H03C), C1(H1A,H1B, H1C) ; _olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems' _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a nylon loop with paratone oil' _olex2_submission_original_sample_id SLA_terpy _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' 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 Fe01 Fe 0.43162(6) -0.06740(6) 0.54763(2) 0.01831(17) Uani 1 1 d . Fe02 Fe -0.07628(6) 0.41969(6) 0.52601(2) 0.02087(19) Uani 1 1 d . P003 P 0.64875(14) 0.67465(16) 0.39287(4) 0.0404(4) Uani 1 1 d . P004 P 0.80995(17) -0.23477(19) 0.62093(4) 0.0509(5) Uani 1 1 d . P005 P 0.09282(19) -0.21031(19) 0.45492(4) 0.0540(5) Uani 1 1 d . P006 P 0.23185(17) 0.30462(19) 0.42304(4) 0.0558(5) Uani 1 1 d . N007 N 0.4226(3) -0.0358(3) 0.58520(9) 0.0207(9) Uani 1 1 d . N008 N 0.5782(3) -0.0066(3) 0.55297(10) 0.0222(9) Uani 1 1 d . F009 F 0.7318(4) 0.5761(4) 0.39006(9) 0.0612(12) Uani 1 1 d . N00A N -0.0192(3) 0.2715(3) 0.52058(10) 0.0247(10) Uani 1 1 d . N00B N -0.1381(4) 0.5658(3) 0.51908(10) 0.0234(9) Uani 1 1 d . N00C N 0.3750(3) 0.0697(3) 0.53259(10) 0.0240(10) Uani 1 1 d . N00D N 0.4434(3) -0.1003(4) 0.51023(9) 0.0233(9) Uani 1 1 d . N00E N -0.0978(3) 0.4083(4) 0.48796(9) 0.0233(9) Uani 1 1 d . N00F N -0.0559(4) 0.4306(4) 0.56422(11) 0.0296(11) Uani 1 1 d . F00G F 0.3147(4) 0.3493(4) 0.44472(10) 0.0648(13) Uani 1 1 d . N00H N 0.4912(3) -0.2150(3) 0.55068(10) 0.0252(10) Uani 1 1 d . N00I N 0.0717(3) 0.4807(4) 0.52618(12) 0.0321(12) Uani 1 1 d . F00J F 0.5656(4) 0.7728(4) 0.39578(10) 0.0747(16) Uani 1 1 d . F00K F 0.1595(4) 0.4125(5) 0.42656(11) 0.0765(16) Uani 1 1 d . N00L N 0.2823(3) -0.1191(3) 0.55474(9) 0.0220(9) Uani 1 1 d . C00M C 0.4108(5) 0.0123(5) 0.63975(13) 0.0374(14) Uani 1 1 d . H00M H 0.4062 0.0296 0.6586 0.045 Uiso 1 1 calc R F00N F 0.3058(5) 0.1981(5) 0.42000(11) 0.0799(16) Uani 1 1 d . C00O C -0.0248(4) 0.2344(4) 0.49421(12) 0.0274(12) Uani 1 1 d . C00P C 0.6023(4) 0.0171(4) 0.57961(12) 0.0245(11) Uani 1 1 d . F00Q F 0.1669(4) 0.2474(5) 0.44696(12) 0.0851(19) Uani 1 1 d . F00R F 0.1438(5) -0.2043(5) 0.42575(10) 0.0857(18) Uani 1 1 d . C00S C 0.0227(4) 0.2062(5) 0.53927(13) 0.0271(12) Uani 1 1 d . H00S H 0.0288 0.2320 0.5575 0.033 Uiso 1 1 calc R F00T F 0.2972(5) 0.3592(5) 0.39861(10) 0.0863(18) Uani 1 1 d . C00U C 0.2481(4) -0.1036(4) 0.58080(11) 0.0255(11) Uani 1 1 d . C00V C -0.0704(4) 0.3149(4) 0.47497(12) 0.0270(11) Uani 1 1 d . N00W N -0.2172(4) 0.3607(3) 0.53822(10) 0.0250(10) Uani 1 1 d . C00X C 0.5129(4) -0.2634(4) 0.52630(13) 0.0266(11) Uani 1 1 d . C00Y C 0.0579(5) 0.1026(5) 0.53358(14) 0.0343(14) Uani 1 1 d . H00Y H 0.0857 0.0574 0.5476 0.041 Uiso 1 1 calc R C00Z C 0.5063(5) 0.0289(5) 0.62580(12) 0.0331(13) Uani 1 1 d . H00Z H 0.5681 0.0570 0.6349 0.040 Uiso 1 1 calc R F010 F 0.6742(5) 0.7071(6) 0.36255(12) 0.102(2) Uani 1 1 d . C011 C -0.1397(4) 0.4930(4) 0.47403(12) 0.0260(11) Uani 1 1 d . F012 F 0.6235(6) 0.6427(6) 0.42325(11) 0.120(3) Uani 1 1 d . C013 C 0.3293(4) -0.0547(4) 0.59872(11) 0.0250(11) Uani 1 1 d . C014 C 0.3739(5) 0.0733(5) 0.50466(12) 0.0285(12) Uani 1 1 d . C015 C -0.1604(4) 0.5849(4) 0.49202(12) 0.0270(11) Uani 1 1 d . C016 C 0.4852(4) -0.1967(5) 0.50259(12) 0.0273(12) Uani 1 1 d . C017 C 0.6554(4) 0.0085(4) 0.53396(13) 0.0285(12) Uani 1 1 d . H017 H 0.6387 -0.0057 0.5153 0.034 Uiso 1 1 calc R C018 C 0.5107(4) 0.0038(4) 0.59807(12) 0.0254(11) Uani 1 1 d . C019 C 0.4131(4) -0.0256(5) 0.49138(12) 0.0293(12) Uani 1 1 d . C01A C 0.3380(5) 0.1656(6) 0.49071(15) 0.0430(16) Uani 1 1 d . H01A H 0.3375 0.1673 0.4713 0.052 Uiso 1 1 calc R C01B C 0.7842(5) 0.0634(5) 0.56745(15) 0.0373(15) Uani 1 1 d . H01B H 0.8556 0.0847 0.5723 0.045 Uiso 1 1 calc R C01C C -0.0883(5) 0.3038(5) 0.44717(13) 0.0359(14) Uani 1 1 d . H01C H -0.0712 0.2380 0.4381 0.043 Uiso 1 1 calc R C01D C 0.3212(5) -0.0297(5) 0.62624(13) 0.0342(13) Uani 1 1 d . H01D H 0.2552 -0.0412 0.6358 0.041 Uiso 1 1 calc R C01E C -0.1521(4) 0.6459(5) 0.53679(13) 0.0276(12) Uani 1 1 d . H01E H -0.1357 0.6329 0.5555 0.033 Uiso 1 1 calc R C01F C -0.1365(5) 0.3995(5) 0.58105(12) 0.0350(14) Uani 1 1 d . C01G C 0.0378(5) 0.4680(5) 0.57416(15) 0.0399(16) Uani 1 1 d . C01H C 0.0109(5) 0.1329(5) 0.48708(13) 0.0337(13) Uani 1 1 d . H01H H 0.0072 0.1094 0.4686 0.040 Uiso 1 1 calc R C01I C 0.3395(4) 0.1558(4) 0.54659(13) 0.0274(11) Uani 1 1 d . H01I H 0.3386 0.1528 0.5660 0.033 Uiso 1 1 calc R C01J C 0.2146(4) -0.1643(4) 0.53697(12) 0.0269(12) Uani 1 1 d . H01J H 0.2384 -0.1739 0.5187 0.032 Uiso 1 1 calc R C01K C -0.2130(5) 0.7674(5) 0.50198(14) 0.0349(14) Uani 1 1 d . H01K H -0.2380 0.8365 0.4962 0.042 Uiso 1 1 calc R C01L C -0.1994(5) 0.6855(5) 0.48368(13) 0.0341(13) Uani 1 1 d . H01L H -0.2166 0.6971 0.4650 0.041 Uiso 1 1 calc R C01M C 0.7056(5) 0.0515(5) 0.58761(14) 0.0338(13) Uani 1 1 d . H01M H 0.7215 0.0663 0.6062 0.041 Uiso 1 1 calc R F01N F 0.6852(5) -0.2215(9) 0.62128(13) 0.152(4) Uani 1 1 d . C01O C 0.3041(5) 0.2489(5) 0.53368(16) 0.0412(16) Uani 1 1 d . H01O H 0.2804 0.3094 0.5441 0.049 Uiso 1 1 calc R F01P F 0.1466(6) 0.2601(5) 0.40170(14) 0.118(3) Uani 1 1 d . C01Q C 0.5128(5) -0.2695(5) 0.57377(13) 0.0323(13) Uani 1 1 d . H01Q H 0.4983 -0.2354 0.5908 0.039 Uiso 1 1 calc R C01R C -0.2975(4) 0.3224(4) 0.52280(14) 0.0317(13) Uani 1 1 d . H01R H -0.2879 0.3203 0.5035 0.038 Uiso 1 1 calc R C01S C 0.1132(5) 0.4963(5) 0.55167(17) 0.0428(18) Uani 1 1 d . C01T C -0.1316(5) 0.3905(5) 0.43288(13) 0.0360(14) Uani 1 1 d . H01T H -0.1436 0.3842 0.4138 0.043 Uiso 1 1 calc R F01U F 0.5572(4) 0.5985(6) 0.38227(16) 0.117(3) Uani 1 1 d . C01V C 0.5570(5) -0.3669(5) 0.52507(15) 0.0378(15) Uani 1 1 d . H01V H 0.5726 -0.3994 0.5079 0.045 Uiso 1 1 calc R F01W F 0.8105(6) -0.1870(7) 0.59136(12) 0.125(3) Uani 1 1 d . C01X C 0.1460(5) -0.1358(5) 0.58907(12) 0.0325(13) Uani 1 1 d . H01X H 0.1237 -0.1258 0.6075 0.039 Uiso 1 1 calc R C01Y C -0.1895(5) 0.7475(4) 0.52940(14) 0.0326(13) Uani 1 1 d . H01Y H -0.1989 0.8026 0.5427 0.039 Uiso 1 1 calc R C01Z C 0.4972(6) -0.2232(6) 0.47533(13) 0.0398(15) Uani 1 1 d . H01Z H 0.5267 -0.2910 0.4700 0.048 Uiso 1 1 calc R C020 C 0.0761(5) -0.1830(5) 0.57022(14) 0.0378(15) Uani 1 1 d . H020 H 0.0053 -0.2046 0.5755 0.045 Uiso 1 1 calc R C021 C 0.1109(5) -0.1981(5) 0.54372(13) 0.0341(14) Uani 1 1 d . H021 H 0.0651 -0.2308 0.5305 0.041 Uiso 1 1 calc R F022 F 0.0400(5) -0.2171(7) 0.48442(12) 0.120(3) Uani 1 1 d . C023 C 0.4226(6) -0.0477(6) 0.46387(14) 0.0416(16) Uani 1 1 d . H023 H 0.4006 0.0042 0.4506 0.050 Uiso 1 1 calc R C024 C -0.2307(5) 0.3596(4) 0.56621(13) 0.0294(12) Uani 1 1 d . C025 C 0.7581(5) 0.0441(5) 0.54060(14) 0.0332(13) Uani 1 1 d . H025 H 0.8105 0.0552 0.5266 0.040 Uiso 1 1 calc R C026 C 0.1335(5) 0.5047(5) 0.50471(18) 0.0458(18) Uani 1 1 d . H026 H 0.1052 0.4937 0.4869 0.055 Uiso 1 1 calc R C027 C 0.4645(6) -0.1465(6) 0.45587(14) 0.0472(17) Uani 1 1 d . H027 H 0.4712 -0.1626 0.4370 0.057 Uiso 1 1 calc R C028 C -0.3257(5) 0.3247(5) 0.57814(14) 0.0382(15) Uani 1 1 d . H028 H -0.3341 0.3255 0.5974 0.046 Uiso 1 1 calc R C029 C -0.3945(5) 0.2857(5) 0.53363(16) 0.0417(16) Uani 1 1 d . H029 H -0.4499 0.2593 0.5219 0.050 Uiso 1 1 calc R C02A C -0.1574(5) 0.4862(5) 0.44611(13) 0.0342(13) Uani 1 1 d . H02A H -0.1866 0.5458 0.4363 0.041 Uiso 1 1 calc R C02B C 0.3038(6) 0.2528(6) 0.50535(16) 0.0467(17) Uani 1 1 d . H02B H 0.2797 0.3162 0.4962 0.056 Uiso 1 1 calc R F02C F 0.9351(5) -0.2518(10) 0.62054(14) 0.156(4) Uani 1 1 d . N02D N 0.5540(9) 0.4585(8) 0.47427(17) 0.099(3) Uani 1 1 d . F02E F 0.8100(5) -0.2777(8) 0.65048(12) 0.136(4) Uani 1 1 d . F02F F -0.0194(6) -0.2062(11) 0.44116(15) 0.175(5) Uani 1 1 d . C02G C 0.0518(5) 0.0660(5) 0.50680(15) 0.0390(15) Uani 1 1 d . H02G H 0.0758 -0.0048 0.5022 0.047 Uiso 1 1 calc R C02H C -0.1235(7) 0.4068(7) 0.60933(16) 0.057(2) Uani 1 1 d . H02H H -0.1799 0.3856 0.6214 0.068 Uiso 1 1 calc R F02I F 0.1064(11) -0.0870(6) 0.45694(16) 0.195(6) Uani 1 1 d . C02J C 0.5555(5) -0.3738(5) 0.57388(16) 0.0403(16) Uani 1 1 d . H02J H 0.5689 -0.4107 0.5906 0.048 Uiso 1 1 calc R C02K C -0.4099(5) 0.2877(5) 0.56106(17) 0.0445(18) Uani 1 1 d . H02K H -0.4767 0.2644 0.5687 0.053 Uiso 1 1 calc R N02L N 0.7065(11) 1.1022(9) 0.47225(18) 0.112(4) Uani 1 1 d . C02M C 0.5595(7) 0.4162(7) 0.4541(2) 0.062(2) Uani 1 1 d . C02N C 0.0537(8) 0.4766(7) 0.6021(2) 0.067(3) Uani 1 1 d . H02N H 0.1199 0.5039 0.6092 0.081 Uiso 1 1 calc R F02O F 0.0876(9) -0.3350(6) 0.45320(14) 0.154(4) Uani 1 1 d . C02P C 0.7283(9) 1.0440(9) 0.4562(2) 0.075(3) Uani 1 1 d . C02Q C 0.5778(5) -0.4219(5) 0.54911(17) 0.0431(16) Uani 1 1 d . H02Q H 0.6075 -0.4929 0.5486 0.052 Uiso 1 1 calc R C02R C 0.2799(6) 0.5580(6) 0.5334(3) 0.074(3) Uani 1 1 d . H02R H 0.3521 0.5828 0.5358 0.088 Uiso 1 1 calc R F02S F 0.7436(5) 0.7473(6) 0.40320(19) 0.140(4) Uani 1 1 d . C02T C 0.5672(7) 0.3627(8) 0.4284(2) 0.074(3) Uani 1 1 d . H02C H 0.4999 0.3735 0.4181 0.111 Uiso 1 1 calc GR H02D H 0.5788 0.2851 0.4314 0.111 Uiso 1 1 calc GR H02E H 0.6281 0.3927 0.4180 0.111 Uiso 1 1 calc GR C02U C -0.0274(9) 0.4451(8) 0.61915(18) 0.071(3) Uani 1 1 d . H02U H -0.0169 0.4500 0.6384 0.085 Uiso 1 1 calc R F02V F 0.2042(6) -0.2211(9) 0.46937(16) 0.152(4) Uani 1 1 d . C02W C 0.2175(6) 0.5349(5) 0.5554(2) 0.068(3) Uani 1 1 d . H02W H 0.2451 0.5450 0.5734 0.082 Uiso 1 1 calc R C02X C 0.7514(11) 0.9669(9) 0.4350(2) 0.096(4) Uani 1 1 d . H02F H 0.6966 0.9728 0.4206 0.145 Uiso 1 1 calc GR H02I H 0.7501 0.8936 0.4427 0.145 Uiso 1 1 calc GR H02L H 0.8232 0.9816 0.4273 0.145 Uiso 1 1 calc GR F02Y F 0.8186(10) -0.1218(7) 0.6333(2) 0.197(5) Uani 1 1 d . F02Z F 0.8030(11) -0.3456(7) 0.6073(2) 0.198(6) Uani 1 1 d . C030 C 0.2374(6) 0.5451(6) 0.5074(2) 0.064(3) Uani 1 1 d . H030 H 0.2788 0.5637 0.4918 0.076 Uiso 1 1 calc R C031 C 0.3110(8) 0.6321(10) 0.3743(3) 0.092(4) Uani 1 1 d . C032 C 0.3195(8) 0.6274(11) 0.4031(2) 0.097(4) Uani 1 1 d . H03A H 0.3959 0.6221 0.4083 0.145 Uiso 1 1 calc GR H03B H 0.2803 0.5637 0.4099 0.145 Uiso 1 1 calc GR H03C H 0.2880 0.6930 0.4111 0.145 Uiso 1 1 calc GR C033 C 0.1201(12) -0.0313(17) 0.3705(4) 0.128(7) Uani 1 1 d . N034 N 0.3032(11) 0.6362(12) 0.3514(3) 0.149(6) Uani 1 1 d . C1 C 0.0767(14) 0.0133(11) 0.3953(4) 0.144(7) Uani 1 1 d . H1A H 0.0367 0.0798 0.3911 0.216 Uiso 1 1 calc GR H1B H 0.1360 0.0298 0.4079 0.216 Uiso 1 1 calc GR H1C H 0.0276 -0.0393 0.4038 0.216 Uiso 1 1 calc GR N2 N 0.1431(12) -0.0755(18) 0.3504(3) 0.193(9) Uani 1 1 d . 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 Fe01 0.0199(4) 0.0189(4) 0.0162(4) -0.0009(3) 0.0007(3) 0.0012(3) Fe02 0.0207(4) 0.0201(4) 0.0218(4) -0.0004(3) -0.0015(3) 0.0002(3) P003 0.0378(8) 0.0533(10) 0.0301(8) 0.0078(8) -0.0001(7) 0.0117(7) P004 0.0486(10) 0.0738(13) 0.0303(9) 0.0005(9) 0.0108(8) 0.0049(9) P005 0.0633(12) 0.0686(13) 0.0302(9) -0.0147(9) 0.0028(9) -0.0098(10) P006 0.0526(11) 0.0749(14) 0.0397(10) 0.0222(10) -0.0123(9) -0.0001(10) N007 0.027(2) 0.018(2) 0.017(2) 0.0021(18) 0.0001(18) 0.0021(17) N008 0.023(2) 0.0189(19) 0.025(2) 0.0008(18) -0.0020(19) 0.0001(16) F009 0.071(3) 0.067(3) 0.046(2) 0.001(2) 0.001(2) 0.032(2) N00A 0.022(2) 0.019(2) 0.033(3) 0.001(2) 0.003(2) 0.0043(16) N00B 0.023(2) 0.020(2) 0.027(2) 0.0029(19) -0.0011(19) 0.0002(17) N00C 0.021(2) 0.021(2) 0.029(3) 0.0058(19) -0.0014(19) 0.0009(17) N00D 0.021(2) 0.031(2) 0.018(2) -0.006(2) 0.0037(18) -0.0039(17) N00E 0.020(2) 0.030(2) 0.020(2) 0.0014(19) 0.0010(19) -0.0025(17) N00F 0.040(3) 0.021(2) 0.027(3) -0.001(2) -0.008(2) 0.0057(19) F00G 0.056(3) 0.090(4) 0.048(3) 0.007(3) -0.008(2) 0.003(2) N00H 0.022(2) 0.021(2) 0.033(3) -0.002(2) -0.001(2) 0.0004(16) N00I 0.019(2) 0.019(2) 0.059(3) 0.005(2) -0.004(2) -0.0009(17) F00J 0.082(3) 0.083(3) 0.059(3) 0.026(3) 0.014(3) 0.050(3) F00K 0.079(3) 0.084(4) 0.067(3) 0.019(3) -0.016(3) 0.020(3) N00L 0.022(2) 0.022(2) 0.023(2) 0.0036(18) 0.0004(18) 0.0009(16) C00M 0.053(4) 0.038(3) 0.022(3) -0.010(3) -0.004(3) 0.005(3) F00N 0.109(4) 0.080(4) 0.051(3) 0.004(3) 0.000(3) 0.020(3) C00O 0.024(2) 0.031(3) 0.028(3) -0.001(2) 0.007(2) -0.001(2) C00P 0.026(3) 0.021(2) 0.026(3) 0.002(2) -0.003(2) 0.002(2) F00Q 0.045(3) 0.127(5) 0.084(4) 0.059(4) -0.001(3) 0.002(3) F00R 0.121(5) 0.091(4) 0.046(3) -0.009(3) 0.031(3) 0.004(4) C00S 0.021(2) 0.031(3) 0.030(3) -0.001(2) 0.000(2) -0.002(2) F00T 0.122(5) 0.095(4) 0.042(3) 0.022(3) 0.025(3) 0.001(4) C00U 0.029(3) 0.023(2) 0.024(3) 0.002(2) 0.003(2) 0.004(2) C00V 0.025(3) 0.028(3) 0.028(3) -0.003(2) 0.006(2) -0.002(2) N00W 0.028(2) 0.019(2) 0.028(2) 0.0020(19) 0.004(2) 0.0006(17) C00X 0.020(2) 0.022(2) 0.037(3) -0.009(2) 0.008(2) -0.0015(19) C00Y 0.031(3) 0.027(3) 0.044(4) 0.009(3) 0.000(3) 0.005(2) C00Z 0.043(3) 0.030(3) 0.027(3) -0.005(2) -0.004(3) -0.002(2) F010 0.125(5) 0.118(5) 0.063(4) 0.046(4) 0.042(4) 0.054(4) C011 0.023(3) 0.032(3) 0.024(3) 0.003(2) 0.002(2) 0.000(2) F012 0.168(7) 0.152(6) 0.039(3) 0.041(4) 0.038(4) 0.098(5) C013 0.028(3) 0.024(2) 0.023(3) 0.005(2) 0.003(2) 0.004(2) C014 0.031(3) 0.031(3) 0.024(3) 0.005(2) -0.003(2) 0.004(2) C015 0.024(3) 0.031(3) 0.027(3) 0.006(2) 0.000(2) 0.002(2) C016 0.023(2) 0.031(3) 0.027(3) -0.010(2) 0.005(2) -0.006(2) C017 0.024(3) 0.025(3) 0.037(3) -0.001(2) 0.003(2) 0.000(2) C018 0.032(3) 0.022(2) 0.022(3) -0.001(2) -0.008(2) 0.002(2) C019 0.027(3) 0.036(3) 0.025(3) 0.001(2) 0.001(2) -0.001(2) C01A 0.046(4) 0.051(4) 0.032(3) 0.008(3) -0.006(3) 0.006(3) C01B 0.026(3) 0.032(3) 0.053(4) 0.002(3) -0.006(3) 0.000(2) C01C 0.031(3) 0.038(3) 0.038(3) -0.007(3) 0.007(3) -0.001(2) C01D 0.039(3) 0.035(3) 0.029(3) 0.002(3) 0.007(3) 0.004(3) C01E 0.022(2) 0.030(3) 0.031(3) -0.001(2) -0.005(2) -0.002(2) C01F 0.047(4) 0.036(3) 0.022(3) -0.003(3) 0.002(3) 0.013(3) C01G 0.044(4) 0.028(3) 0.048(4) -0.012(3) -0.023(3) 0.008(3) C01H 0.038(3) 0.030(3) 0.033(3) -0.007(3) 0.003(3) 0.001(2) C01I 0.028(3) 0.024(2) 0.030(3) -0.004(2) 0.000(2) -0.002(2) C01J 0.026(3) 0.028(3) 0.027(3) -0.002(2) 0.001(2) 0.000(2) C01K 0.037(3) 0.027(3) 0.041(4) 0.006(3) 0.004(3) 0.007(2) C01L 0.035(3) 0.032(3) 0.035(3) 0.005(3) -0.001(3) 0.001(2) C01M 0.030(3) 0.035(3) 0.036(3) 0.002(3) -0.011(3) -0.006(2) F01N 0.050(3) 0.348(13) 0.057(4) -0.038(6) 0.001(3) 0.029(5) C01O 0.040(3) 0.032(3) 0.052(4) 0.001(3) -0.006(3) 0.009(3) F01P 0.157(6) 0.086(4) 0.112(5) 0.031(4) -0.099(5) -0.025(4) C01Q 0.031(3) 0.029(3) 0.037(3) 0.004(3) -0.001(3) -0.002(2) C01R 0.025(3) 0.028(3) 0.042(4) -0.006(3) -0.003(3) 0.000(2) C01S 0.031(3) 0.025(3) 0.072(5) -0.003(3) -0.021(3) 0.003(2) C01T 0.034(3) 0.050(4) 0.024(3) -0.003(3) 0.002(3) -0.003(3) F01U 0.047(3) 0.142(6) 0.162(8) -0.059(6) 0.011(4) -0.013(3) C01V 0.028(3) 0.031(3) 0.054(4) -0.013(3) 0.009(3) -0.005(2) F01W 0.122(5) 0.195(8) 0.056(4) 0.051(5) 0.029(4) 0.068(5) C01X 0.031(3) 0.041(3) 0.026(3) -0.001(3) 0.005(2) 0.000(2) C01Y 0.033(3) 0.022(3) 0.043(4) -0.001(3) 0.005(3) -0.001(2) C01Z 0.045(4) 0.043(3) 0.032(3) -0.018(3) 0.009(3) -0.002(3) C020 0.027(3) 0.048(4) 0.039(4) 0.011(3) 0.007(3) -0.004(3) C021 0.031(3) 0.036(3) 0.035(4) -0.001(3) -0.007(3) -0.006(2) F022 0.093(5) 0.221(9) 0.045(3) -0.027(4) 0.021(3) -0.041(5) C023 0.047(4) 0.057(4) 0.021(3) 0.000(3) -0.002(3) -0.001(3) C024 0.036(3) 0.023(3) 0.030(3) 0.007(2) 0.006(3) 0.008(2) C025 0.026(3) 0.035(3) 0.038(3) -0.003(3) 0.006(3) -0.004(2) C026 0.028(3) 0.031(3) 0.079(5) 0.010(3) 0.008(4) 0.000(2) C027 0.056(4) 0.063(5) 0.023(3) -0.015(3) 0.004(3) -0.008(3) C028 0.047(4) 0.029(3) 0.039(4) 0.010(3) 0.016(3) 0.010(3) C029 0.030(3) 0.033(3) 0.061(5) -0.005(3) 0.003(3) -0.001(3) C02A 0.032(3) 0.042(3) 0.028(3) 0.007(3) -0.002(3) 0.006(2) C02B 0.051(4) 0.042(4) 0.047(4) 0.017(3) -0.004(3) 0.015(3) F02C 0.055(4) 0.336(13) 0.076(4) 0.054(6) 0.028(3) 0.035(6) N02D 0.149(10) 0.091(7) 0.058(5) -0.028(5) -0.013(6) 0.000(6) F02E 0.075(4) 0.275(11) 0.059(4) 0.073(5) 0.012(3) -0.004(5) F02F 0.074(5) 0.378(16) 0.073(5) 0.029(7) -0.001(4) 0.026(7) C02G 0.042(3) 0.027(3) 0.048(4) -0.002(3) 0.013(3) 0.006(2) C02H 0.078(6) 0.064(5) 0.029(4) -0.010(4) -0.006(4) 0.019(4) F02I 0.423(18) 0.077(5) 0.086(5) -0.045(4) 0.058(8) -0.004(8) C02J 0.035(3) 0.029(3) 0.058(4) 0.012(3) -0.006(3) 0.001(2) C02K 0.032(3) 0.034(3) 0.068(5) 0.010(3) 0.021(3) -0.004(3) N02L 0.177(12) 0.109(8) 0.049(5) -0.016(5) 0.019(6) -0.041(8) C02M 0.058(5) 0.064(5) 0.064(5) -0.014(5) -0.007(4) 0.006(4) C02N 0.069(6) 0.063(5) 0.069(6) -0.021(5) -0.043(5) 0.007(4) F02O 0.325(13) 0.077(4) 0.061(4) 0.008(3) -0.027(6) -0.049(6) C02P 0.097(8) 0.081(7) 0.045(5) 0.017(5) -0.003(5) -0.034(6) C02Q 0.036(3) 0.021(3) 0.072(5) 0.003(3) -0.001(3) 0.005(2) C02R 0.028(4) 0.042(4) 0.151(11) 0.004(5) -0.015(5) -0.006(3) F02S 0.063(3) 0.126(6) 0.231(10) -0.107(7) -0.001(5) -0.005(4) C02T 0.050(4) 0.092(7) 0.080(7) -0.051(6) 0.009(5) -0.005(4) C02U 0.096(7) 0.085(7) 0.033(4) -0.018(4) -0.022(5) 0.022(6) F02V 0.088(5) 0.281(12) 0.086(5) 0.018(6) -0.013(4) -0.054(7) C02W 0.037(4) 0.033(3) 0.135(9) -0.005(5) -0.031(5) -0.003(3) C02X 0.134(11) 0.076(7) 0.080(8) 0.016(6) 0.007(7) 0.013(7) F02Y 0.292(15) 0.098(6) 0.200(11) -0.036(7) -0.101(10) -0.040(7) F02Z 0.317(16) 0.099(6) 0.177(10) -0.026(7) -0.071(10) 0.066(8) C030 0.030(3) 0.041(4) 0.119(8) 0.027(5) 0.018(5) 0.001(3) C031 0.061(6) 0.105(8) 0.108(9) -0.044(8) -0.040(6) 0.019(5) C032 0.054(5) 0.131(10) 0.106(9) -0.057(8) 0.021(6) -0.008(6) C033 0.084(9) 0.208(18) 0.092(9) 0.100(12) -0.018(8) -0.051(10) N034 0.142(11) 0.179(13) 0.127(11) -0.052(10) -0.085(9) 0.041(9) C1 0.201(18) 0.074(8) 0.158(15) 0.033(10) -0.036(15) -0.003(10) N2 0.125(12) 0.39(3) 0.060(7) 0.071(12) 0.003(8) -0.041(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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 N007 Fe01 N008 81.17(19) N007 Fe01 N00C 99.50(19) N007 Fe01 N00H 98.1(2) N007 Fe01 N00L 80.81(19) N008 Fe01 N00L 162.0(2) N00C Fe01 N008 92.75(18) N00C Fe01 N00L 90.69(18) N00D Fe01 N007 178.8(2) N00D Fe01 N008 98.06(19) N00D Fe01 N00C 81.4(2) N00D Fe01 N00H 81.1(2) N00D Fe01 N00L 99.95(19) N00H Fe01 N008 89.97(18) N00H Fe01 N00C 162.4(2) N00H Fe01 N00L 92.07(18) N00A Fe02 N00B 162.4(2) N00E Fe02 N00A 81.3(2) N00E Fe02 N00B 81.12(19) N00E Fe02 N00F 179.5(2) N00E Fe02 N00I 99.4(2) N00E Fe02 N00W 98.4(2) N00F Fe02 N00A 98.7(2) N00F Fe02 N00B 98.9(2) N00F Fe02 N00I 81.1(2) N00F Fe02 N00W 81.1(2) N00I Fe02 N00A 91.36(19) N00I Fe02 N00B 90.57(19) N00I Fe02 N00W 162.2(2) N00W Fe02 N00A 90.74(18) N00W Fe02 N00B 92.76(18) F00J P003 F009 179.8(3) F010 P003 F009 89.1(3) F010 P003 F00J 91.1(3) F010 P003 F012 179.7(5) F012 P003 F009 91.0(3) F012 P003 F00J 88.8(3) F01U P003 F009 88.7(3) F01U P003 F00J 91.2(4) F01U P003 F010 89.2(4) F01U P003 F012 91.1(5) F02S P003 F009 89.1(3) F02S P003 F00J 91.0(4) F02S P003 F010 90.5(5) F02S P003 F012 89.3(5) F02S P003 F01U 177.7(4) F01N P004 F01W 88.5(4) F01N P004 F02C 178.3(7) F02C P004 F01W 92.0(4) F02E P004 F01N 91.5(4) F02E P004 F01W 178.0(6) F02E P004 F02C 88.0(4) F02Y P004 F01N 88.2(6) F02Y P004 F01W 91.3(6) F02Y P004 F02C 93.4(7) F02Y P004 F02E 86.7(6) F02Y P004 F02Z 177.4(7) F02Z P004 F01N 92.5(7) F02Z P004 F01W 86.2(6) F02Z P004 F02C 85.9(7) F02Z P004 F02E 95.8(6) F00R P005 F022 179.4(4) F02F P005 F00R 87.8(4) F02F P005 F022 91.7(4) F02F P005 F02O 88.3(6) F02F P005 F02V 176.7(6) F02I P005 F00R 88.1(4) F02I P005 F022 92.2(4) F02I P005 F02F 95.4(7) F02I P005 F02O 176.1(7) F02I P005 F02V 87.6(6) F02O P005 F00R 90.8(4) F02O P005 F022 88.8(4) F02O P005 F02V 88.6(6) F02V P005 F00R 93.6(4) F02V P005 F022 86.9(4) F00G P006 F00K 89.9(3) F00G P006 F00N 88.9(3) F00G P006 F00Q 89.3(3) F00G P006 F00T 91.6(3) F00G P006 F01P 178.8(4) F00N P006 F00K 178.8(4) F00Q P006 F00K 90.5(3) F00Q P006 F00N 89.5(3) F00Q P006 F00T 178.5(4) F00T P006 F00K 90.6(3) F00T P006 F00N 89.4(3) F01P P006 F00K 89.3(3) F01P P006 F00N 91.9(4) F01P P006 F00Q 89.8(4) F01P P006 F00T 89.4(4) C013 N007 Fe01 119.6(4) C013 N007 C018 121.5(5) C018 N007 Fe01 118.9(4) C00P N008 Fe01 114.0(4) C017 N008 Fe01 127.6(4) C017 N008 C00P 118.3(5) C00O N00A Fe02 114.7(4) C00S N00A Fe02 127.5(4) C00S N00A C00O 117.8(5) C015 N00B Fe02 113.4(4) C01E N00B Fe02 128.0(4) C01E N00B C015 118.4(5) C014 N00C Fe01 113.9(4) C01I N00C Fe01 127.3(4) C01I N00C C014 118.8(5) C016 N00D Fe01 119.3(4) C016 N00D C019 121.1(5) C019 N00D Fe01 119.5(4) C00V N00E Fe02 119.4(4) C011 N00E Fe02 119.6(4) C011 N00E C00V 121.1(5) C01F N00F Fe02 119.0(4) C01G N00F Fe02 119.9(5) C01G N00F C01F 121.0(6) C00X N00H Fe01 114.4(4) C01Q N00H Fe01 127.0(4) C01Q N00H C00X 118.6(5) C01S N00I Fe02 113.9(5) C026 N00I Fe02 127.7(5) C026 N00I C01S 118.4(6) C00U N00L Fe01 114.2(4) C01J N00L Fe01 127.3(4) C01J N00L C00U 118.5(5) C00Z C00M H00M 119.9 C00Z C00M C01D 120.1(6) C01D C00M H00M 119.9 N00A C00O C00V 113.1(5) N00A C00O C01H 121.8(5) C01H C00O C00V 125.0(6) N008 C00P C018 113.4(5) N008 C00P C01M 122.0(5) C01M C00P C018 124.6(5) N00A C00S H00S 118.4 N00A C00S C00Y 123.2(6) C00Y C00S H00S 118.4 N00L C00U C013 114.0(5) N00L C00U C01X 121.2(5) C01X C00U C013 124.7(5) N00E C00V C00O 111.5(5) N00E C00V C01C 120.3(5) C01C C00V C00O 128.2(5) C01R N00W Fe02 127.9(4) C01R N00W C024 117.9(5) C024 N00W Fe02 114.2(4) N00H C00X C016 113.7(5) N00H C00X C01V 121.3(6) C01V C00X C016 125.1(6) C00S C00Y H00Y 120.8 C00S C00Y C02G 118.4(6) C02G C00Y H00Y 120.8 C00M C00Z H00Z 120.6 C00M C00Z C018 118.9(6) C018 C00Z H00Z 120.6 N00E C011 C015 111.4(5) N00E C011 C02A 120.7(5) C02A C011 C015 127.9(5) N007 C013 C00U 111.3(5) N007 C013 C01D 120.0(5) C01D C013 C00U 128.6(5) N00C C014 C019 114.3(5) N00C C014 C01A 121.1(6) C01A C014 C019 124.5(6) N00B C015 C011 114.4(5) N00B C015 C01L 120.3(5) C01L C015 C011 125.3(5) N00D C016 C00X 111.5(5) N00D C016 C01Z 121.2(6) C01Z C016 C00X 127.3(5) N008 C017 H017 118.9 N008 C017 C025 122.2(6) C025 C017 H017 118.9 N007 C018 C00P 112.2(5) N007 C018 C00Z 120.2(5) C00Z C018 C00P 127.5(5) N00D C019 C014 110.9(5) N00D C019 C023 120.4(6) C023 C019 C014 128.7(6) C014 C01A H01A 120.5 C02B C01A C014 119.1(7) C02B C01A H01A 120.5 C01M C01B H01B 120.1 C025 C01B H01B 120.1 C025 C01B C01M 119.7(6) C00V C01C H01C 120.7 C00V C01C C01T 118.7(6) C01T C01C H01C 120.7 C00M C01D H01D 120.4 C013 C01D C00M 119.2(6) C013 C01D H01D 120.4 N00B C01E H01E 118.4 N00B C01E C01Y 123.3(6) C01Y C01E H01E 118.4 N00F C01F C024 112.4(5) N00F C01F C02H 120.2(7) C02H C01F C024 127.4(7) N00F C01G C01S 110.8(6) N00F C01G C02N 120.5(8) C02N C01G C01S 128.7(7) C00O C01H H01H 120.3 C02G C01H C00O 119.4(6) C02G C01H H01H 120.3 N00C C01I H01I 119.0 N00C C01I C01O 122.0(6) C01O C01I H01I 119.0 N00L C01J H01J 118.2 N00L C01J C021 123.5(6) C021 C01J H01J 118.2 C01L C01K H01K 120.8 C01L C01K C01Y 118.4(6) C01Y C01K H01K 120.8 C015 C01L H01L 119.6 C01K C01L C015 120.9(6) C01K C01L H01L 119.6 C00P C01M H01M 121.0 C01B C01M C00P 118.0(6) C01B C01M H01M 121.0 C01I C01O H01O 120.5 C01I C01O C02B 119.1(7) C02B C01O H01O 120.5 N00H C01Q H01Q 118.6 N00H C01Q C02J 122.9(6) C02J C01Q H01Q 118.6 N00W C01R H01R 118.6 N00W C01R C029 122.9(7) C029 C01R H01R 118.6 N00I C01S C01G 114.2(5) N00I C01S C02W 121.3(8) C02W C01S C01G 124.5(8) C01C C01T H01T 119.6 C02A C01T C01C 120.8(6) C02A C01T H01T 119.6 C00X C01V H01V 120.4 C02Q C01V C00X 119.2(6) C02Q C01V H01V 120.4 C00U C01X H01X 120.3 C00U C01X C020 119.5(6) C020 C01X H01X 120.3 C01E C01Y C01K 118.7(6) C01E C01Y H01Y 120.7 C01K C01Y H01Y 120.7 C016 C01Z H01Z 121.2 C016 C01Z C027 117.7(6) C027 C01Z H01Z 121.2 C01X C020 H020 120.4 C021 C020 C01X 119.2(6) C021 C020 H020 120.4 C01J C021 H021 121.0 C020 C021 C01J 118.1(6) C020 C021 H021 121.0 C019 C023 H023 120.6 C019 C023 C027 118.9(7) C027 C023 H023 120.6 N00W C024 C01F 113.2(5) C028 C024 N00W 121.8(6) C028 C024 C01F 125.0(6) C017 C025 H025 120.2 C01B C025 C017 119.7(6) C01B C025 H025 120.2 N00I C026 H026 118.8 N00I C026 C030 122.4(8) C030 C026 H026 118.8 C01Z C027 H027 119.6 C023 C027 C01Z 120.8(6) C023 C027 H027 119.6 C024 C028 H028 120.7 C024 C028 C02K 118.5(6) C02K C028 H028 120.7 C01R C029 H029 120.2 C02K C029 C01R 119.6(7) C02K C029 H029 120.2 C011 C02A H02A 120.8 C01T C02A C011 118.4(6) C01T C02A H02A 120.8 C01A C02B C01O 119.9(6) C01A C02B H02B 120.1 C01O C02B H02B 120.1 C00Y C02G H02G 120.3 C01H C02G C00Y 119.3(5) C01H C02G H02G 120.3 C01F C02H H02H 121.0 C02U C02H C01F 118.1(9) C02U C02H H02H 121.0 C01Q C02J H02J 120.9 C02Q C02J C01Q 118.2(6) C02Q C02J H02J 120.9 C028 C02K H02K 120.3 C029 C02K C028 119.3(6) C029 C02K H02K 120.3 N02D C02M C02T 179.6(13) C01G C02N H02N 120.7 C02U C02N C01G 118.6(8) C02U C02N H02N 120.7 N02L C02P C02X 177.3(14) C01V C02Q H02Q 120.0 C02J C02Q C01V 119.9(6) C02J C02Q H02Q 120.0 C02W C02R H02R 120.3 C02W C02R C030 119.3(7) C030 C02R H02R 120.3 C02M C02T H02C 109.5 C02M C02T H02D 109.5 C02M C02T H02E 109.5 H02C C02T H02D 109.5 H02C C02T H02E 109.5 H02D C02T H02E 109.5 C02H C02U H02U 119.2 C02N C02U C02H 121.6(8) C02N C02U H02U 119.2 C01S C02W H02W 120.1 C02R C02W C01S 119.7(9) C02R C02W H02W 120.1 C02P C02X H02F 109.5 C02P C02X H02I 109.5 C02P C02X H02L 109.5 H02F C02X H02I 109.5 H02F C02X H02L 109.5 H02I C02X H02L 109.5 C026 C030 C02R 118.8(8) C026 C030 H030 120.6 C02R C030 H030 120.6 N034 C031 C032 179.3(14) C031 C032 H03A 109.5 C031 C032 H03B 109.5 C031 C032 H03C 109.5 H03A C032 H03B 109.5 H03A C032 H03C 109.5 H03B C032 H03C 109.5 N2 C033 C1 171.1(17) C033 C1 H1A 109.5 C033 C1 H1B 109.5 C033 C1 H1C 109.5 H1A C1 H1B 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe01 N007 1.882(4) Fe01 N008 1.976(4) Fe01 N00C 1.973(4) Fe01 N00D 1.880(5) Fe01 N00H 1.971(4) Fe01 N00L 1.981(4) Fe02 N00A 1.979(4) Fe02 N00B 1.987(4) Fe02 N00E 1.885(5) Fe02 N00F 1.891(5) Fe02 N00I 1.976(4) Fe02 N00W 1.978(5) P003 F009 1.597(4) P003 F00J 1.595(4) P003 F010 1.568(5) P003 F012 1.569(5) P003 F01U 1.559(6) P003 F02S 1.559(6) P004 F01N 1.548(6) P004 F01W 1.562(6) P004 F02C 1.560(6) P004 F02E 1.540(6) P004 F02Y 1.524(8) P004 F02Z 1.525(9) P005 F00R 1.561(5) P005 F022 1.586(6) P005 F02F 1.541(7) P005 F02I 1.535(8) P005 F02O 1.543(7) P005 F02V 1.551(8) P006 F00G 1.573(5) P006 F00K 1.614(6) P006 F00N 1.607(6) P006 F00Q 1.585(5) P006 F00T 1.592(5) P006 F01P 1.581(6) N007 C013 1.348(7) N007 C018 1.349(7) N008 C00P 1.368(7) N008 C017 1.345(7) N00A C00O 1.370(7) N00A C00S 1.324(7) N00B C015 1.373(7) N00B C01E 1.326(7) N00C C014 1.367(7) N00C C01I 1.338(7) N00D C016 1.349(8) N00D C019 1.357(8) N00E C00V 1.358(7) N00E C011 1.351(7) N00F C01F 1.347(8) N00F C01G 1.337(8) N00H C00X 1.360(7) N00H C01Q 1.341(8) N00I C01S 1.361(9) N00I C026 1.331(9) N00L C00U 1.357(7) N00L C01J 1.329(7) C00M H00M 0.9500 C00M C00Z 1.377(9) C00M C01D 1.389(9) C00O C00V 1.481(8) C00O C01H 1.373(8) C00P C018 1.456(8) C00P C01M 1.400(8) C00S H00S 0.9500 C00S C00Y 1.380(8) C00U C013 1.463(8) C00U C01X 1.382(8) C00V C01C 1.384(9) N00W C01R 1.333(8) N00W C024 1.379(8) C00X C016 1.463(8) C00X C01V 1.390(8) C00Y H00Y 0.9500 C00Y C02G 1.387(9) C00Z H00Z 0.9500 C00Z C018 1.392(8) C011 C015 1.458(8) C011 C02A 1.386(8) C013 C01D 1.384(8) C014 C019 1.466(9) C014 C01A 1.400(9) C015 C01L 1.393(8) C016 C01Z 1.381(8) C017 H017 0.9500 C017 C025 1.380(8) C019 C023 1.377(9) C01A H01A 0.9500 C01A C02B 1.359(10) C01B H01B 0.9500 C01B C01M 1.391(9) C01B C025 1.373(9) C01C H01C 0.9500 C01C C01T 1.385(9) C01D H01D 0.9500 C01E H01E 0.9500 C01E C01Y 1.385(8) C01F C024 1.458(9) C01F C02H 1.395(9) C01G C01S 1.483(11) C01G C02N 1.385(11) C01H H01H 0.9500 C01H C02G 1.366(9) C01I H01I 0.9500 C01I C01O 1.382(9) C01J H01J 0.9500 C01J C021 1.386(8) C01K H01K 0.9500 C01K C01L 1.360(9) C01K C01Y 1.394(9) C01L H01L 0.9500 C01M H01M 0.9500 C01O H01O 0.9500 C01O C02B 1.387(10) C01Q H01Q 0.9500 C01Q C02J 1.391(8) C01R H01R 0.9500 C01R C029 1.386(9) C01S C02W 1.385(9) C01T H01T 0.9500 C01T C02A 1.385(9) C01V H01V 0.9500 C01V C02Q 1.382(10) C01X H01X 0.9500 C01X C020 1.390(9) C01Y H01Y 0.9500 C01Z H01Z 0.9500 C01Z C027 1.402(10) C020 H020 0.9500 C020 C021 1.378(9) C021 H021 0.9500 C023 H023 0.9500 C023 C027 1.382(10) C024 C028 1.379(9) C025 H025 0.9500 C026 H026 0.9500 C026 C030 1.382(10) C027 H027 0.9500 C028 H028 0.9500 C028 C02K 1.410(10) C029 H029 0.9500 C029 C02K 1.355(10) C02A H02A 0.9500 C02B H02B 0.9500 N02D C02M 1.119(11) C02G H02G 0.9500 C02H H02H 0.9500 C02H C02U 1.364(13) C02J H02J 0.9500 C02J C02Q 1.377(10) C02K H02K 0.9500 N02L C02P 1.100(13) C02M C02T 1.421(11) C02N H02N 0.9500 C02N C02U 1.359(14) C02P C02X 1.434(15) C02Q H02Q 0.9500 C02R H02R 0.9500 C02R C02W 1.354(14) C02R C030 1.384(14) C02T H02C 0.9800 C02T H02D 0.9800 C02T H02E 0.9800 C02U H02U 0.9500 C02W H02W 0.9500 C02X H02F 0.9800 C02X H02I 0.9800 C02X H02L 0.9800 C030 H030 0.9500 C031 C032 1.412(16) C031 N034 1.127(17) C032 H03A 0.9800 C032 H03B 0.9800 C032 H03C 0.9800 C033 C1 1.43(2) C033 N2 1.16(2) C1 H1A 0.9800 C1 H1B 0.9800 C1 H1C 0.9800