#------------------------------------------------------------------------------ #$Date: 2026-06-18 00:07:14 +0100 (Thu, 18 Jun 2026) $ #$Revision: 306589 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721141.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_7721141 loop_ _publ_author_name 'Diodati, Alexander' 'Brantley, ChristiAnna L' 'Peralta, Juan E.' 'Figueroa, Amelia' 'Dobrzycki, Lukasz' 'Abboud, Khalil A.' 'Christou, George' _publ_section_title ; Novel Fe4 cluster topology from a new hexadentate chelate: magnetic analysis by experimental, DFT, and magnetostructural correlation methods. ; _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_paper_doi 10.1039/d6dt01053a _journal_year 2026 _chemical_formula_sum 'C39.45 H48 Fe4 N14 O26.45' _chemical_formula_weight 1364.92 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary 'Intrinsic Phasing' _audit_creation_method ;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2026, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2026-05-22 deposited with the CCDC. 2026-05-25 downloaded from the CCDC. ; _cell_angle_alpha 64.950(2) _cell_angle_beta 89.803(2) _cell_angle_gamma 85.457(2) _cell_formula_units_Z 2 _cell_length_a 11.7185(6) _cell_length_b 15.6075(8) _cell_length_c 17.1348(9) _cell_measurement_reflns_used 9614 _cell_measurement_temperature 100.14999999999998 _cell_measurement_theta_max 28.3103 _cell_measurement_theta_min 2.2282 _cell_measurement_wavelength 0.71073 _cell_volume 2828.6(3) _computing_cell_refinement 'SAINT V8.41 (Bruker AXS LLC)' _computing_data_collection 'APEX5 V2023.9-4 (Bruker AXS, 2023)' _computing_data_reduction 'SAINT V8.41 (Bruker AXS LLC)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 1503)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick G. M., 2015)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick G. M., 2015)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'charge integrating pixel array detector' _diffrn_detector_area_resol_mean 7.391 _diffrn_detector_type 'Bruker PHOTON III' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ;[mo_diod114_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 0.000 deg phi= 0.000 deg omega= 0.000 deg chi= 54.740 deg, width= 1.000, images= 180, first= 1, secs/image= 1.000, secs/degree= 1.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.402, temperature= 100.0] [mo_diod114_02_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 0.000 deg phi= 180.000 deg omega= 0.000 deg chi= 54.740 deg, width= 1.000, images= 180, first= 1, secs/image= 1.000, secs/degree= 1.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.403, temperature= 100.0] [mo_diod114_03_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 360.000 deg omega= 343.860 deg chi= -24.000 deg, width= 0.500, images= 720, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] [mo_diod114_04_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 360.000 deg omega= 48.177 deg chi= 65.500 deg, width= -0.500, images= 175, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] [mo_diod114_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 204.000 deg omega= 1.586 deg chi= -44.500 deg, width= 0.500, images= 264, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] [mo_diod114_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 204.000 deg omega= 48.177 deg chi= 65.500 deg, width= -0.500, images= 175, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] [mo_diod114_07_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 360.000 deg omega= 1.586 deg chi= -44.500 deg, width= 0.500, images= 264, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] [mo_diod114_08_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 51.000 deg omega= 320.676 deg chi= 65.500 deg, width= 0.500, images= 175, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.402, temperature= 100.0] [mo_diod114_09_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 51.000 deg omega= 1.586 deg chi= -44.500 deg, width= 0.500, images= 264, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.403, temperature= 100.0] [mo_diod114_10_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 153.000 deg omega= 320.676 deg chi= 65.500 deg, width= 0.500, images= 175, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.403, temperature= 100.0] [mo_diod114_11_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 255.000 deg omega= 320.676 deg chi= 65.500 deg, width= 0.500, images= 175, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] [mo_diod114_12_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 153.000 deg omega= 1.586 deg chi= -44.500 deg, width= 0.500, images= 264, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] [mo_diod114_13_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 306.000 deg omega= 133.586 deg chi= -44.500 deg, width= -0.500, images= 264, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] [mo_diod114_14_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 0.000 deg omega= 281.718 deg chi= 24.000 deg, width= 0.500, images= 720, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] [mo_diod114_15_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 102.000 deg omega= 48.177 deg chi= 65.500 deg, width= -0.500, images= 175, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.403, temperature= 100.0] [mo_diod114_16_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 mm theta= 11.425 deg phi= 102.000 deg omega= 1.586 deg chi= -44.500 deg, width= 0.500, images= 264, first= 1, secs/image= 15.000, secs/degree= 30.000, wavelength= 0.71073, kilovolts= 50.000, milliamps= 1.401, temperature= 100.0] ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'BRUKER D8 Venture with PHOTON III' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'HELIOS multilayer optics' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0438 _diffrn_reflns_av_unetI/netI 0.0205 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 142152 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_reduction_process narrow-frame _diffrn_reflns_theta_full 28.300 _diffrn_reflns_theta_max 28.3 _diffrn_reflns_theta_min 2.218 _diffrn_source 'micro-focus X-ray tube' _diffrn_source_current 1.402 _diffrn_source_target Mo _diffrn_source_type 'INCOATEC I\mS 3.0' _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 1.101 _exptl_absorpt_correction_T_max 0.957 _exptl_absorpt_correction_T_min 0.811 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.603 _exptl_crystal_description plate _exptl_crystal_F_000 1397 _exptl_crystal_size_max 0.198 _exptl_crystal_size_mid 0.123 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.907 _refine_diff_density_min -0.917 _refine_diff_density_rms 0.096 _refine_ls_extinction_coef 0.0023(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 903 _refine_ls_number_reflns 14046 _refine_ls_number_restraints 151 _refine_ls_restrained_S_all 1.084 _refine_ls_R_factor_all 0.0639 _refine_ls_R_factor_gt 0.0520 _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^)+(0.0847P)^2^+4.3471P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1514 _refine_ls_wR_factor_ref 0.1623 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11281 _reflns_number_total 14046 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01053a2.cif _cod_data_source_block diod114 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 7721141 _shelx_shelxl_version_number 2019/3 _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. ; _exptl_bruker_absorpt_correction_t_ratio 0.8988 _shelx_estimated_absorpt_t_min 0.811 _shelx_estimated_absorpt_t_max 0.957 _bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 800' _diffrn_measurement_bruker_total_exposure_time 61470.0 _diffrn_reflns_bruker_av_norm_i 880.252 _diffrn_reflns_bruker_number_gt 92572 _computing_bruker_data_scaling 'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction' _geom_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _shelx_res_file ; TITL diod114 in P-1 mo_diod114_0m_a.res created by SHELXL-2019/3 at 15:32:46 on 22-May-2026 CELL 0.71073 11.7185 15.6075 17.1348 64.950 89.803 85.457 ZERR 2.000 0.0006 0.0008 0.0009 0.002 0.002 0.002 LATT 1 SFAC C H FE N O UNIT 78.9 96 8 28 52.9 LIST 4 TEMP -173.150 SIZE 0.04 0.123 0.198 L.S. 21 OMIT -2 56.6 OMIT 0 2 0 OMIT -1 3 0 OMIT -1 2 1 OMIT -1 2 2 OMIT 0 1 3 OMIT -1 2 3 OMIT 1 -2 1 OMIT -1 1 2 OMIT 0 1 2 ACTA 56.6 BOND $H CONF FMAP 2 PLAN 20 EXYZ O2' O2" EADP O2' O2" EXYZ O3' O3" EADP O3' O3" SADI 0.01 C7' C8' C7" C8" SADI 0.01 N3' C13' N3" C13" SADI 0.01 C13' C14' C13" C14" SIMU 0.01 0.01 2 O9 O9' ISOR 0.01 N12 ISOR 0.01 N12' ISOR 0.01 O301 ISOR 0.005 O310 ISOR 0.01 O312 EXYZ O302 O320 EADP O302 O320 SIMU 0.01 0.01 2 O310 O322 SIMU 0.01 0.01 2 O301 O321 SIMU 0.01 0.01 2 N12 N12" SADI N12 O300 N12 O301 N12 O302 SADI N12' O310 N12' O311 N12' O312 SIMU 0.01 0.01 2 N20 O19 SIMU 0.01 0.01 2 N22 O202 SIMU 0.01 0.01 2 O103 O203 SIMU 0.01 0.01 2 O101 O201 SADI N22 O201 N22 O202 N22 O203 SADI N23 O101 N23 O102 N23 O103 SADI N24 O401 N24 O402 N24 O403 DFIX 1.26 N22 O201 N22 O202 N22 O203 DFIX 1.26 N20 O18 N20 O19 N20 O20 SIMU 0.01 0.01 3 N20 N20B SIMU 0.005 0.005 5 O18 O18B SIMU 0.01 0.01 3 O19 O19B SIMU 0.005 0.005 2 O20 O20B DFIX 1.45 0.01 O1X C1X DFIX 1.45 0.01 O1Y C1Y DFIX 1.45 0.01 O1D C1D DFIX 1.45 0.01 O1E C1E DFIX 1.45 0.01 O1F C1F DFIX 1.45 0.01 O1G C1G DFIX 1.45 0.01 O1I C1I DFIX 1.45 0.01 O1J C1J DFIX 1.45 0.01 O1K C1K DFIX 1.45 0.01 O1L C1L SIMU 0.01 0.01 O1L O19 DFIX 1.45 0.01 O1M C1M SIMU 0.01 0.01 2 O1I O1X DFIX 1.45 0.01 O1N C1N DFIX 1.45 0.01 O1O C1O SIMU 0.005 0.005 2 O1O C1X SIMU 0.005 0.005 2 N24 C1F WGHT 0.084700 4.347100 EXTI 0.002254 FVAR 0.37355 FE1 3 0.667811 0.176281 0.636110 11.00000 0.02104 0.02066 = 0.02683 -0.00172 0.00000 0.00385 FE2 3 0.821552 0.323806 0.861828 11.00000 0.02929 0.02122 = 0.02814 -0.00169 0.00105 0.00158 FE3 3 0.818480 0.136856 0.818003 11.00000 0.02201 0.01455 = 0.01760 -0.00411 -0.00508 0.00005 FE4 3 0.668552 0.363761 0.685142 11.00000 0.02088 0.01494 = 0.01812 -0.00549 -0.00335 0.00158 PART 1 10.6 O1 5 0.752217 0.257119 0.759806 10.60000 0.02415 0.01569 = 0.02133 -0.00382 -0.00463 0.00009 PART 2 10.4 O1B 5 0.737590 0.243283 0.740205 10.40000 0.02440 0.01743 = 0.02289 -0.00645 -0.00401 0.00055 PART 0 PART 1 10.75 N10 4 0.746609 -0.005921 0.981571 10.75000 0.03543 0.02469 = 0.02981 -0.00738 0.00896 -0.00601 O9 5 0.713977 0.076733 0.916501 10.75000 0.03519 0.03987 = 0.02842 -0.00325 0.00620 -0.00622 O10 5 0.720223 -0.083697 0.989966 10.75000 0.07180 0.02399 = 0.05223 -0.01331 0.01309 -0.01650 O11 5 0.799655 0.003609 1.037388 10.75000 0.04564 0.05956 = 0.03040 -0.01652 -0.00675 0.00365 PART 2 10.25 N10' 4 0.680698 0.000234 0.965174 10.25000 0.03700 O9' 5 0.717203 0.061555 0.904039 10.25000 0.02082 O10' 5 0.750865 -0.058699 0.996295 10.25000 0.07299 O11' 5 0.578796 -0.007937 0.973541 10.25000 0.05595 PART 1 10.65 N11 4 0.742683 0.519023 0.567532 10.65000 0.03344 0.02712 = 0.02091 -0.00378 0.00248 0.00116 O12 5 0.809202 0.443152 0.610120 10.65000 0.02297 0.02272 = 0.02846 -0.00612 -0.00447 -0.00083 O13 5 0.638267 0.511325 0.590261 10.65000 0.02651 0.02447 = 0.02865 -0.00766 -0.00287 0.00264 O14 5 0.774247 0.588836 0.509592 10.65000 0.05067 0.02388 = 0.03314 0.00685 0.00952 -0.00547 PART 2 10.35 N11' 4 0.777374 0.527727 0.565798 10.35000 0.03101 O12' 5 0.776602 0.438668 0.601605 10.35000 0.02403 O13' 5 0.727144 0.577605 0.599695 10.35000 0.05232 O14' 5 0.842430 0.561022 0.508996 10.35000 0.07196 PART 2 10.35 N12 4 0.456494 0.407534 0.681687 10.35000 0.03195 O300 5 0.524635 0.466163 0.635523 10.35000 0.02512 O301 5 0.348203 0.432173 0.671714 10.35000 0.04371 O302 5 0.497418 0.328113 0.729324 10.35000 0.02970 0.01825 = 0.04093 -0.00854 -0.00901 0.00494 PART 1 10.5 N12' 4 0.428973 0.416410 0.674092 10.50000 0.03063 0.04882 = 0.03986 -0.02700 0.01738 -0.01875 O310 5 0.392077 0.484030 0.687055 10.50000 0.08052 0.05636 = 0.06934 -0.01631 0.01342 0.02662 O311 5 0.377915 0.405025 0.617178 10.50000 0.06782 0.04714 = 0.07215 -0.01843 -0.02237 -0.00851 O312 5 0.502327 0.362577 0.714092 10.50000 0.05293 0.01444 = 0.04121 -0.00457 0.02555 -0.00946 PART 3 10.15 FLAT N12" O320 O321 O322 SAME N12' O310 O311 O312 N12" 4 0.422436 0.386773 0.727557 10.15000 0.05579 O320 5 0.497418 0.328113 0.729324 10.15000 0.02970 0.01825 = 0.04093 -0.00854 -0.00901 0.00494 O321 5 0.353266 0.350618 0.782328 10.15000 0.07709 O322 5 0.420787 0.471401 0.687573 10.15000 0.07425 PART 1 10.65 FLAT N20 O18 O19 O20 SADI 0.01 O18 O19 O19 O20 O20 O18 N20 4 0.719633 0.753376 0.638902 10.65000 0.04294 0.03435 = 0.02840 -0.01407 -0.00107 0.00507 O18 5 0.786458 0.694509 0.626492 10.65000 0.06219 0.04679 = 0.06444 -0.02216 0.00564 0.00497 O19 5 0.632740 0.722042 0.681720 10.65000 0.08161 0.08346 = 0.07234 -0.02443 0.01738 0.00687 O20 5 0.715432 0.837295 0.588740 10.65000 0.04648 0.03570 = 0.07222 -0.02874 0.00365 -0.00033 PART 2 10.15 FLAT N20B O18B O19B O20B SAME N20 O18 O19 O20 N20B 4 0.730093 0.766453 0.656057 10.15000 0.02969 O18B 5 0.820458 0.720624 0.663315 10.15000 0.06685 O19B 5 0.679650 0.720334 0.724191 10.15000 0.07488 O20B 5 0.685855 0.839186 0.604654 10.15000 0.05602 PART 1 10.5 C1X 1 0.692122 0.729017 0.897217 10.50000 0.07156 O1X 5 0.799414 0.676181 0.904688 10.50000 0.06508 PART 2 10.4 O1Y 5 0.483681 0.784342 0.759762 10.40000 0.06530 C1Y 1 0.412986 0.704069 0.783173 10.40000 0.08627 PART 3 10.3 O1D 5 0.158103 0.573378 0.850050 10.30000 0.06746 C1D 1 0.232742 0.490437 0.859532 10.30000 0.09792 PART 4 10.15 O1E 5 0.279479 0.398291 0.866314 10.15000 0.07194 C1E 1 0.231414 0.437246 0.923316 10.15000 0.07085 PART 5 10.4 O1F 5 1.000089 0.874250 0.723430 10.40000 0.07032 C1F 1 0.995067 0.785393 0.719938 10.40000 0.05979 PART 6 10.3 O1G 5 0.186866 0.740579 0.640365 10.30000 0.06242 C1G 1 0.259385 0.691366 0.717442 10.30000 0.08732 PART 7 10.2 O1H 5 0.231146 0.599387 0.823933 10.20000 0.07783 C1H 1 0.278670 0.639653 0.737096 10.20000 0.08031 PART 8 10.2 O1I 5 0.775402 0.650168 0.941385 10.20000 0.08660 C1I 1 0.750015 0.746042 0.877882 10.20000 0.06000 PART 9 10.1 O1J 5 1.076160 0.790161 0.670517 10.10000 0.04935 C1J 1 1.062504 0.729151 0.760238 10.10000 0.05137 PART 10 10.15 O1K 5 0.291382 0.715427 0.789024 10.15000 0.06215 C1K 1 0.329568 0.627846 0.863000 10.15000 0.09643 PART 11 10.20 O1L 5 0.611065 0.710676 0.667087 10.20000 0.08160 C1L 1 0.702399 0.728460 0.713777 10.20000 0.04606 PART 12 10.3 O1M 5 0.201070 0.412638 0.901616 10.30000 0.06517 C1M 1 0.276696 0.351938 0.874747 10.30000 0.05966 PART -13 10.1 O1N 5 0.461588 0.622727 0.929889 10.10000 0.05709 C1N 1 0.485649 0.522568 0.986020 10.10000 0.04244 PART 14 10.15 O1O 5 0.716976 0.721226 0.915248 10.15000 0.05679 C1O 1 0.814310 0.732763 0.859691 10.15000 0.06509 PART 1 10.3 N24 4 0.982209 0.794470 0.744690 10.30000 0.02462 O401 5 1.019267 0.710789 0.782462 10.30000 0.05380 O402 5 0.914366 0.818407 0.790113 10.30000 0.08172 O403 5 1.011836 0.849858 0.668941 10.30000 0.06440 PART 2 10.45 FLAT N23 O101 O102 O103 SADI 0.01 O101 O102 O102 O103 O103 O101 N23 4 0.278738 -0.028993 0.635790 10.45000 0.04241 O101 5 0.371211 -0.052115 0.680210 10.45000 0.06563 O102 5 0.215364 -0.087845 0.635067 10.45000 0.08359 O103 5 0.285174 0.045249 0.562918 10.45000 0.07086 PART 3 10.3 FLAT N22 O201 O202 O203 SADI 0.01 O201 O202 O202 O203 O203 O201 N22 4 0.283947 -0.045281 0.661647 10.30000 0.06022 O201 5 0.375968 -0.037522 0.688557 10.30000 0.03913 O202 5 0.238312 -0.116989 0.697560 10.30000 0.11239 O203 5 0.250412 0.011896 0.592725 10.30000 0.10098 PART 0 N1 4 0.503686 0.156375 0.689034 11.00000 0.02255 0.03464 = 0.02754 -0.00908 -0.00110 -0.00122 C1 1 0.485740 0.125676 0.774270 11.00000 0.02984 0.04266 = 0.02999 -0.00839 0.00272 -0.01004 AFIX 43 H1 2 0.549913 0.102440 0.813487 11.00000 -1.20000 AFIX 0 C2 1 0.378071 0.126780 0.806443 11.00000 0.03789 0.04061 = 0.04325 -0.01178 0.01491 -0.01448 AFIX 43 H2 2 0.367862 0.104595 0.866676 11.00000 -1.20000 AFIX 0 C3 1 0.285168 0.160993 0.748882 11.00000 0.02715 0.04232 = 0.06314 -0.01850 0.01393 -0.00932 AFIX 43 H3 2 0.209858 0.162520 0.769224 11.00000 -1.20000 AFIX 0 C4 1 0.302415 0.192697 0.662270 11.00000 0.02182 0.03767 = 0.05924 -0.02174 -0.00533 -0.00249 AFIX 43 H4 2 0.239177 0.216604 0.622203 11.00000 -1.20000 AFIX 0 C5 1 0.413012 0.189622 0.633497 11.00000 0.02364 0.02962 = 0.03792 -0.01811 -0.00527 0.00157 C6 1 0.433638 0.220296 0.539440 11.00000 0.03204 0.05787 = 0.03558 -0.02320 -0.01414 0.01947 AFIX 23 H6A 2 0.395125 0.178646 0.519430 11.00000 -1.20000 H6B 2 0.398307 0.285861 0.507058 11.00000 -1.20000 AFIX 0 N2 4 0.557232 0.217403 0.519078 11.00000 0.03330 0.02838 = 0.02470 -0.01176 -0.00600 0.00783 C7 1 0.590725 0.313131 0.462744 11.00000 0.05981 0.02613 = 0.02347 -0.01044 -0.01735 0.00817 AFIX 23 H7A 2 0.536281 0.344175 0.412698 11.00000 -1.20000 H7B 2 0.668257 0.308357 0.441015 11.00000 -1.20000 AFIX 0 C8 1 0.589698 0.371232 0.515096 11.00000 0.07467 0.03226 = 0.04095 -0.02133 -0.03912 0.02503 AFIX 23 H8A 2 0.629323 0.429443 0.484012 11.00000 -1.20000 H8B 2 0.509794 0.390247 0.523857 11.00000 -1.20000 AFIX 0 O2 5 0.646961 0.314326 0.596699 11.00000 0.03338 0.03202 = 0.02690 -0.01729 -0.01548 0.01076 C9 1 0.584257 0.148628 0.481718 11.00000 0.03580 0.03088 = 0.03095 -0.01709 -0.00752 0.00298 AFIX 23 H9A 2 0.657997 0.160663 0.452197 11.00000 -1.20000 H9B 2 0.523587 0.155077 0.439047 11.00000 -1.20000 AFIX 0 C10 1 0.591830 0.049585 0.554690 11.00000 0.03033 0.03088 = 0.03736 -0.01569 -0.01169 -0.00093 AFIX 23 H10A 2 0.517715 0.037083 0.583621 11.00000 -1.20000 H10B 2 0.610352 0.001581 0.531994 11.00000 -1.20000 AFIX 0 N3 4 0.683530 0.044273 0.616738 11.00000 0.02739 0.02210 = 0.03838 -0.01339 -0.01107 0.00063 C11 1 0.667377 -0.029830 0.704662 11.00000 0.04966 0.01997 = 0.03772 -0.01066 -0.01608 -0.00449 AFIX 23 H11A 2 0.686101 -0.093709 0.706637 11.00000 -1.20000 H11B 2 0.586758 -0.025228 0.720961 11.00000 -1.20000 AFIX 0 C12 1 0.746721 -0.013974 0.766516 11.00000 0.05815 0.02159 = 0.04828 -0.01675 -0.02737 0.00724 AFIX 23 H12A 2 0.723933 -0.050185 0.826606 11.00000 -1.20000 H12B 2 0.826476 -0.036477 0.761145 11.00000 -1.20000 AFIX 0 O3 5 0.739597 0.085051 0.746190 11.00000 0.02822 0.02154 = 0.03310 -0.01379 -0.01053 0.00072 C13 1 0.798272 0.029715 0.585400 11.00000 0.02932 0.03334 = 0.06422 -0.03095 -0.01249 0.00645 AFIX 23 H13A 2 0.788552 0.021481 0.531677 11.00000 -1.20000 H13B 2 0.838091 -0.029632 0.628865 11.00000 -1.20000 AFIX 0 C14 1 0.872063 0.109448 0.568095 11.00000 0.02770 0.03045 = 0.02996 -0.01603 -0.00579 0.00283 C15 1 0.984003 0.103128 0.543652 11.00000 0.03292 0.04650 = 0.04387 -0.02521 0.00350 0.00506 AFIX 43 H15 2 1.016755 0.045973 0.542615 11.00000 -1.20000 AFIX 0 C16 1 1.047424 0.179983 0.520910 11.00000 0.02929 0.05995 = 0.04620 -0.01976 0.01021 -0.00121 AFIX 43 H16 2 1.123551 0.177262 0.502328 11.00000 -1.20000 AFIX 0 C17 1 0.998935 0.261300 0.525441 11.00000 0.03292 0.04343 = 0.03172 -0.00798 0.00521 -0.01301 AFIX 43 H17 2 1.041275 0.315275 0.510027 11.00000 -1.20000 AFIX 0 C18 1 0.888655 0.263052 0.552540 11.00000 0.03486 0.02761 = 0.02827 -0.01057 0.00556 -0.00636 AFIX 43 H18 2 0.855946 0.318441 0.556943 11.00000 -1.20000 AFIX 0 N4 4 0.825424 0.188157 0.573103 11.00000 0.02432 0.02530 = 0.02940 -0.01107 0.00163 -0.00148 N9 4 1.006165 0.048589 0.803579 11.00000 0.02510 0.02690 = 0.02975 -0.01199 -0.00597 0.00108 O6 5 0.973578 0.133585 0.750296 11.00000 0.02622 0.02343 = 0.02634 -0.00564 -0.00215 -0.00175 O7 5 0.938923 0.012417 0.866790 11.00000 0.02817 0.02236 = 0.02463 -0.00562 -0.00486 0.00173 O8 5 1.091939 0.006190 0.794957 11.00000 0.03272 0.03975 = 0.05369 -0.01856 0.00079 0.01100 PART 1 10.5 N1' 4 0.689763 0.262507 0.954086 10.50000 0.02694 C1' 1 0.583609 0.261522 0.926562 10.50000 0.03296 AFIX 43 H1' 2 0.558763 0.302914 0.869206 10.50000 -1.20000 AFIX 0 C2' 1 0.509602 0.200011 0.981772 10.50000 0.03302 AFIX 43 H2' 2 0.434816 0.197415 0.962102 10.50000 -1.20000 AFIX 0 C3' 1 0.546964 0.141432 1.067459 10.50000 0.03256 AFIX 43 H3' 2 0.497834 0.098161 1.105805 10.50000 -1.20000 AFIX 0 C4' 1 0.654469 0.147153 1.095231 10.50000 0.02754 AFIX 43 H4' 2 0.680690 0.109527 1.153085 10.50000 -1.20000 AFIX 0 C5' 1 0.723269 0.209477 1.036213 10.50000 0.02332 C6' 1 0.836648 0.225337 1.064771 10.50000 0.03847 AFIX 23 H6C 2 0.823860 0.259880 1.101399 10.50000 -1.50000 H6D 2 0.877910 0.162956 1.100624 10.50000 -1.50000 AFIX 0 N2' 4 0.909862 0.279581 0.992904 10.50000 0.02601 C7' 1 1.011084 0.219850 0.985215 10.50000 0.02509 AFIX 23 H7C 2 1.040749 0.178299 1.044419 10.50000 -1.20000 H7D 2 1.070977 0.262967 0.956428 10.50000 -1.20000 AFIX 0 C8' 1 0.999429 0.154868 0.936948 10.50000 0.02136 AFIX 23 H8C 2 1.068918 0.153313 0.904391 10.50000 -1.20000 H8D 2 0.986706 0.089244 0.978070 10.50000 -1.20000 AFIX 0 O2' 5 0.899018 0.199773 0.878150 10.50000 0.03327 0.02155 = 0.02139 -0.00623 -0.01028 -0.00510 C9' 1 0.944086 0.364671 1.000529 10.50000 0.02645 AFIX 23 H9C 2 1.009058 0.390597 0.963121 10.50000 -1.20000 H9D 2 0.967228 0.349204 1.060841 10.50000 -1.20000 AFIX 0 C10' 1 0.837962 0.436578 0.971619 10.50000 0.03009 AFIX 23 H10C 2 0.769608 0.408013 1.002999 10.50000 -1.20000 H10D 2 0.850635 0.493702 0.980717 10.50000 -1.20000 AFIX 0 N3' 4 0.824987 0.460468 0.876442 10.50000 0.02919 C11' 1 0.704437 0.501058 0.854111 10.50000 0.02733 AFIX 23 H11C 2 0.697012 0.567577 0.847109 10.50000 -1.20000 H11D 2 0.653807 0.463985 0.900490 10.50000 -1.20000 AFIX 0 C12' 1 0.670527 0.496978 0.769343 10.50000 0.02107 AFIX 23 H12C 2 0.587267 0.514054 0.757032 10.50000 -1.20000 H30D 2 0.711986 0.542603 0.721095 10.50000 -1.20000 AFIX 0 O3' 5 0.699205 0.403052 0.777864 10.50000 0.05163 0.02306 = 0.02540 -0.01260 -0.00753 0.00305 C13' 1 0.903050 0.526702 0.819298 10.50000 0.02932 AFIX 23 H13C 2 0.965683 0.534551 0.853724 10.50000 -1.20000 H13D 2 0.861156 0.589590 0.786228 10.50000 -1.20000 AFIX 0 C14' 1 0.952841 0.486442 0.757174 10.50000 0.04087 C15' 1 1.028644 0.540574 0.688073 10.50000 0.03610 AFIX 43 H15' 2 1.034390 0.605963 0.673359 10.50000 -1.20000 AFIX 0 C16' 1 1.090025 0.498013 0.645480 10.50000 0.03620 AFIX 43 H16' 2 1.135351 0.534559 0.598982 10.50000 -1.20000 AFIX 0 C17' 1 1.087712 0.402449 0.668588 10.50000 0.03485 AFIX 43 H17' 2 1.134932 0.371162 0.641716 10.50000 -1.20000 AFIX 0 C18' 1 1.018177 0.356151 0.728893 10.50000 0.02979 AFIX 43 H18' 2 1.016097 0.290294 0.744033 10.50000 -1.20000 AFIX 0 N4' 4 0.948300 0.394446 0.771948 10.50000 0.03229 PART 2 10.5 N1" 4 0.712204 0.256654 0.958054 10.50000 0.03097 C1" 1 0.601028 0.241573 0.942695 10.50000 0.03625 AFIX 43 H1" 2 0.569977 0.269503 0.885352 10.50000 -1.20000 AFIX 0 C2" 1 0.534555 0.186726 1.009162 10.50000 0.04592 AFIX 43 H2" 2 0.458017 0.177638 0.998342 10.50000 -1.20000 AFIX 0 C3" 1 0.582562 0.145361 1.091990 10.50000 0.04567 AFIX 43 H3" 2 0.539000 0.106394 1.138553 10.50000 -1.20000 AFIX 0 C4" 1 0.690842 0.159960 1.107133 10.50000 0.04326 AFIX 43 H4" 2 0.721844 0.132411 1.164485 10.50000 -1.20000 AFIX 0 C5" 1 0.757318 0.214650 1.040021 10.50000 0.02860 C6" 1 0.874951 0.226418 1.055224 10.50000 0.03943 AFIX 23 H6E 2 0.917070 0.162842 1.083588 10.50000 -1.20000 H6F 2 0.876627 0.256460 1.095763 10.50000 -1.20000 AFIX 0 N2" 4 0.936677 0.284846 0.976045 10.50000 0.02895 C7" 1 1.038395 0.228670 0.963498 10.50000 0.02621 AFIX 23 H7E 2 1.092729 0.202329 1.013823 10.50000 -1.20000 H7F 2 1.078965 0.264832 0.910267 10.50000 -1.20000 AFIX 0 C8" 1 0.966680 0.150218 0.955650 10.50000 0.02376 AFIX 23 H8E 2 1.018152 0.098658 0.952050 10.50000 -1.20000 H8F 2 0.917436 0.122552 1.005817 10.50000 -1.20000 AFIX 0 O2" 5 0.899018 0.199773 0.878150 10.50000 0.03327 0.02155 = 0.02139 -0.00623 -0.01028 -0.00510 C9" 1 0.971013 0.375396 0.977828 10.50000 0.04123 AFIX 23 H9E 2 1.004576 0.361698 1.035263 10.50000 -1.20000 H9F 2 1.029213 0.403124 0.934224 10.50000 -1.20000 AFIX 0 C10" 1 0.866468 0.444139 0.958699 10.50000 0.03565 AFIX 23 H10E 2 0.889611 0.505890 0.953610 10.50000 -1.20000 H10F 2 0.814206 0.420074 1.007404 10.50000 -1.20000 AFIX 0 N3" 4 0.803333 0.458998 0.876777 10.50000 0.03115 C11" 1 0.680306 0.488316 0.865655 10.50000 0.02891 AFIX 23 H11E 2 0.667365 0.554409 0.859384 10.50000 -1.20000 H11F 2 0.640526 0.446981 0.917402 10.50000 -1.20000 AFIX 0 C12" 1 0.632347 0.482090 0.788578 10.50000 0.03678 AFIX 23 H12E 2 0.638307 0.542490 0.736940 10.50000 -1.20000 H12F 2 0.550571 0.469687 0.796286 10.50000 -1.20000 AFIX 0 O3" 5 0.699205 0.403052 0.777864 10.50000 0.05163 0.02306 = 0.02540 -0.01260 -0.00753 0.00305 C13" 1 0.867287 0.528145 0.804669 10.50000 0.04490 AFIX 23 H13E 2 0.903609 0.569309 0.826424 10.50000 -1.20000 H13F 2 0.810908 0.569282 0.758541 10.50000 -1.20000 AFIX 0 C14" 1 0.959833 0.486665 0.764280 10.50000 0.02872 C15" 1 1.024100 0.544924 0.706613 10.50000 0.03026 AFIX 43 H15" 2 1.021536 0.610085 0.695480 10.50000 -1.20000 AFIX 0 C16" 1 1.095532 0.507536 0.662848 10.50000 0.03606 AFIX 43 H16" 2 1.147068 0.545870 0.622651 10.50000 -1.20000 AFIX 0 C17" 1 1.091384 0.412770 0.678187 10.50000 0.03344 AFIX 43 H17" 2 1.136779 0.386497 0.646313 10.50000 -1.20000 AFIX 0 C18" 1 1.017550 0.355700 0.742793 10.50000 0.02862 AFIX 43 H18" 2 1.012836 0.290988 0.754253 10.50000 -1.20000 AFIX 0 N4" 4 0.956056 0.394305 0.786256 10.50000 0.02334 PART 0 PART -1 10.15 FLAT N1Q O1Q O2Q O3Q SADI 0.01 O1Q O2Q O2Q O3Q O3Q O1Q SIMU 0.01 0.01 3 O1Q O3Q N1Q 4 0.454535 0.553217 0.955034 10.15000 0.04464 O1Q 5 0.430748 0.473769 0.966783 10.15000 0.06625 O2Q 5 0.407405 0.621985 0.914490 10.15000 0.04943 O3Q 5 0.539084 0.548091 1.006569 10.15000 0.06015 HKLF 4 REM diod114 in P-1 REM wR2 = 0.1623, GooF = S = 1.062, Restrained GooF = 1.084 for all data REM R1 = 0.0520 for 11281 Fo > 4sig(Fo) and 0.0639 for all 14046 data REM 903 parameters refined using 151 restraints END WGHT 0.0847 4.3473 REM Highest difference peak 0.907, deepest hole -0.917, 1-sigma level 0.096 Q1 1 0.2453 -0.0269 0.6555 11.00000 0.05 0.91 Q2 1 1.0347 0.7334 0.7280 11.00000 0.05 0.80 Q3 1 0.6246 0.7336 0.8485 11.00000 0.05 0.79 Q4 1 0.3827 -0.0232 0.6483 11.00000 0.05 0.78 Q5 1 1.0440 0.8773 0.6314 11.00000 0.05 0.78 Q6 1 0.1876 -0.0696 0.5989 11.00000 0.05 0.77 Q7 1 0.8117 0.7789 0.7168 11.00000 0.05 0.77 Q8 1 0.5075 0.7706 0.7891 11.00000 0.05 0.68 Q9 1 1.0076 0.8866 0.6808 11.00000 0.05 0.67 Q10 1 0.4616 0.7888 0.7307 11.00000 0.05 0.66 Q11 1 0.9783 0.8235 0.6680 11.00000 0.05 0.66 Q12 1 0.1489 0.7727 0.6421 11.00000 0.05 0.65 Q13 1 0.1883 0.4690 0.8858 11.00000 0.05 0.61 Q14 1 0.8683 0.7786 0.8450 11.00000 0.05 0.59 Q15 1 0.3629 0.6035 0.9019 11.00000 0.05 0.58 Q16 1 0.5138 0.6056 0.9634 11.00000 0.05 0.56 Q17 1 0.2448 0.5161 0.8384 11.00000 0.05 0.56 Q18 1 0.6775 0.6471 0.9527 11.00000 0.05 0.56 Q19 1 0.6863 0.1886 0.6702 11.00000 0.05 0.55 Q20 1 1.0925 0.7539 0.7358 11.00000 0.05 0.54 ; _shelx_res_checksum 75337 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 Fe1 Fe 0.66781(3) 0.17628(3) 0.63611(3) 0.02606(11) Uani 1 1 d . . . . . Fe2 Fe 0.82155(4) 0.32381(3) 0.86183(3) 0.02947(12) Uani 1 1 d . . . . . Fe3 Fe 0.81848(3) 0.13686(2) 0.81800(2) 0.01907(10) Uani 1 1 d . . . . . Fe4 Fe 0.66855(3) 0.36376(2) 0.68514(2) 0.01868(10) Uani 1 1 d . . . . . O1 O 0.7522(5) 0.2571(4) 0.7598(4) 0.0219(10) Uani 0.6 1 d . . P A 1 O1B O 0.7376(8) 0.2433(6) 0.7402(6) 0.0224(15) Uani 0.4 1 d . . P A 2 N10 N 0.7466(3) -0.0059(3) 0.9816(2) 0.0312(7) Uani 0.75 1 d . . P A 1 O9 O 0.7140(5) 0.0767(4) 0.9165(3) 0.0382(11) Uani 0.75 1 d . U P A 1 O10 O 0.7202(4) -0.0837(3) 0.9900(3) 0.0496(10) Uani 0.75 1 d . . P A 1 O11 O 0.7997(3) 0.0036(3) 1.0374(2) 0.0466(8) Uani 0.75 1 d . . P A 1 N10' N 0.6807(12) 0.0002(8) 0.9652(8) 0.037(2) Uiso 0.25 1 d . . P A 2 O9' O 0.7172(14) 0.0616(11) 0.9040(10) 0.021(2) Uiso 0.25 1 d . U P A 2 O10' O 0.7509(17) -0.0587(18) 0.9963(14) 0.073(6) Uiso 0.25 1 d . . P A 2 O11' O 0.5788(10) -0.0079(8) 0.9735(8) 0.056(3) Uiso 0.25 1 d . . P A 2 N11 N 0.7427(6) 0.5190(4) 0.5675(3) 0.0296(10) Uani 0.65 1 d . . P A 1 O12 O 0.8092(4) 0.4432(3) 0.6101(3) 0.0264(8) Uani 0.65 1 d . . P A 1 O13 O 0.6383(3) 0.5113(2) 0.59026(19) 0.0281(6) Uani 0.65 1 d . . P A 1 O14 O 0.7742(4) 0.5888(2) 0.5096(2) 0.0423(9) Uani 0.65 1 d . . P A 1 N11' N 0.7774(9) 0.5277(9) 0.5658(8) 0.031(3) Uiso 0.35 1 d . . P A 2 O12' O 0.7766(7) 0.4387(6) 0.6016(6) 0.024(2) Uiso 0.35 1 d . . P A 2 O13' O 0.7271(7) 0.5776(6) 0.5997(5) 0.0523(18) Uiso 0.35 1 d . . P A 2 O14' O 0.8424(10) 0.5610(8) 0.5090(7) 0.072(3) Uiso 0.35 1 d . . P A 2 N12 N 0.4565(9) 0.4075(8) 0.6817(9) 0.032(3) Uiso 0.35 1 d D U P A 2 O300 O 0.5246(5) 0.4662(4) 0.6355(3) 0.0251(11) Uiso 0.35 1 d D . P A 2 O301 O 0.3482(7) 0.4322(6) 0.6717(5) 0.0437(15) Uiso 0.35 1 d D U P A 2 O302 O 0.4974(6) 0.3281(4) 0.7293(5) 0.0314(14) Uani 0.35 1 d D . P A 2 N12' N 0.4290(8) 0.4164(5) 0.6741(5) 0.0361(19) Uani 0.5 1 d D U P A 1 O310 O 0.3921(8) 0.4840(5) 0.6871(6) 0.074(2) Uani 0.5 1 d D U P A 1 O311 O 0.3779(6) 0.4050(4) 0.6172(4) 0.0645(17) Uani 0.5 1 d D . P A 1 O312 O 0.5023(7) 0.3626(4) 0.7141(5) 0.0384(17) Uani 0.5 1 d D U P A 1 N12" N 0.4224(15) 0.3868(12) 0.7276(13) 0.056(5) Uiso 0.15 1 d D U P A 3 O320 O 0.4974(6) 0.3281(4) 0.7293(5) 0.0314(14) Uani 0.15 1 d D . P A 3 O321 O 0.3533(19) 0.3506(17) 0.7823(15) 0.077(5) Uiso 0.15 1 d D U P A 3 O322 O 0.421(3) 0.4714(15) 0.688(2) 0.074(5) Uiso 0.15 1 d D U P A 3 N20 N 0.7196(4) 0.7534(3) 0.6389(3) 0.0355(10) Uani 0.65 1 d D U P B 1 O18 O 0.7865(4) 0.6945(3) 0.6265(3) 0.0589(11) Uani 0.65 1 d D U P B 1 O19 O 0.6327(7) 0.7220(5) 0.6817(5) 0.083(2) Uani 0.65 1 d D U P B 1 O20 O 0.7154(4) 0.8373(3) 0.5887(3) 0.0496(12) Uani 0.65 1 d D U P B 1 N20B N 0.7301(16) 0.7665(13) 0.6561(12) 0.030(4) Uiso 0.15 1 d D U P C 2 O18B O 0.8205(17) 0.7206(15) 0.6633(15) 0.067(3) Uiso 0.15 1 d D U P C 2 O19B O 0.680(3) 0.720(2) 0.7242(17) 0.075(5) Uiso 0.15 1 d D U P C 2 O20B O 0.686(2) 0.8392(16) 0.6047(16) 0.056(3) Uiso 0.15 1 d D U P C 2 C1X C 0.6921(9) 0.7290(10) 0.8972(9) 0.072(3) Uiso 0.5 1 d D U P D 1 O1X O 0.7994(6) 0.6762(6) 0.9047(5) 0.0651(17) Uiso 0.5 1 d D U P D 1 O1Y O 0.4837(7) 0.7843(6) 0.7598(5) 0.065(2) Uiso 0.4 1 d D . P E 2 C1Y C 0.4130(13) 0.7041(9) 0.7832(10) 0.086(4) Uiso 0.4 1 d D . P E 2 O1D O 0.1581(10) 0.5734(8) 0.8501(7) 0.067(3) Uiso 0.3 1 d D . P F 3 C1D C 0.2327(18) 0.4904(13) 0.8595(17) 0.098(6) Uiso 0.3 1 d D . P F 3 O1E O 0.279(2) 0.3983(19) 0.8663(15) 0.072(6) Uiso 0.15 1 d D . P G 4 C1E C 0.231(3) 0.437(3) 0.923(2) 0.071(9) Uiso 0.15 1 d D . P G 4 O1F O 1.0001(8) 0.8743(6) 0.7234(6) 0.070(2) Uiso 0.4 1 d D . P H 5 C1F C 0.9951(11) 0.7854(7) 0.7199(9) 0.060(3) Uiso 0.4 1 d D U P H 5 O1G O 0.1869(9) 0.7406(8) 0.6404(7) 0.062(3) Uiso 0.3 1 d D . P I 6 C1G C 0.2594(17) 0.6914(16) 0.7174(11) 0.087(6) Uiso 0.3 1 d D . P I 6 O1H O 0.2311(18) 0.5994(14) 0.8239(13) 0.078(5) Uiso 0.2 1 d . . P J 7 C1H C 0.279(3) 0.640(2) 0.737(2) 0.080(8) Uiso 0.2 1 d . . P J 7 O1I O 0.775(2) 0.6502(14) 0.9414(14) 0.087(5) Uiso 0.2 1 d D U P K 8 C1I C 0.750(2) 0.7460(14) 0.8779(16) 0.060(5) Uiso 0.2 1 d D . P K 8 O1J O 1.076(2) 0.7902(19) 0.6705(16) 0.049(6) Uiso 0.1 1 d D . P L 9 C1J C 1.063(4) 0.729(3) 0.7602(17) 0.051(9) Uiso 0.1 1 d D . P L 9 O1K O 0.2914(18) 0.7154(15) 0.7890(13) 0.062(5) Uiso 0.15 1 d D . P M 10 C1K C 0.330(4) 0.628(2) 0.863(2) 0.096(13) Uiso 0.15 1 d D . P M 10 O1L O 0.611(3) 0.711(2) 0.667(2) 0.082(5) Uiso 0.2 1 d D U P N 11 C1L C 0.7024(19) 0.7285(18) 0.7138(16) 0.046(5) Uiso 0.2 1 d D . P N 11 O1M O 0.2011(9) 0.4126(8) 0.9016(8) 0.065(3) Uiso 0.3 1 d D . P O 12 C1M C 0.2767(13) 0.3519(11) 0.8747(10) 0.060(4) Uiso 0.3 1 d D . P O 12 O1N O 0.462(3) 0.6227(18) 0.9299(19) 0.057(7) Uiso 0.1 1 d D . P P -13 C1N C 0.486(4) 0.5226(18) 0.986(2) 0.042(8) Uiso 0.1 1 d D . P P -13 O1O O 0.717(2) 0.721(2) 0.9152(17) 0.057(4) Uiso 0.15 1 d D U P Q 14 C1O C 0.814(3) 0.733(3) 0.860(2) 0.065(8) Uiso 0.15 1 d D . P Q 14 N24 N 0.9822(7) 0.7945(5) 0.7447(5) 0.0246(15) Uiso 0.3 1 d D U P R 1 O401 O 1.0193(9) 0.7108(7) 0.7825(7) 0.054(2) Uiso 0.3 1 d D . P R 1 O402 O 0.9144(11) 0.8184(10) 0.7901(8) 0.082(3) Uiso 0.3 1 d D . P R 1 O403 O 1.0118(9) 0.8499(8) 0.6689(7) 0.064(3) Uiso 0.3 1 d D . P R 1 N23 N 0.2787(6) -0.0290(5) 0.6358(6) 0.0424(17) Uiso 0.45 1 d D . P S 2 O101 O 0.3712(8) -0.0521(6) 0.6802(6) 0.066(3) Uiso 0.45 1 d D U P S 2 O102 O 0.2154(7) -0.0878(6) 0.6351(6) 0.084(2) Uiso 0.45 1 d D . P S 2 O103 O 0.2852(7) 0.0452(6) 0.5629(5) 0.071(2) Uiso 0.45 1 d D U P S 2 N22 N 0.2839(10) -0.0453(9) 0.6616(8) 0.060(4) Uiso 0.3 1 d D U P T 3 O201 O 0.3760(8) -0.0375(7) 0.6886(7) 0.039(2) Uiso 0.3 1 d D U P T 3 O202 O 0.2383(13) -0.1170(10) 0.6976(10) 0.112(5) Uiso 0.3 1 d D U P T 3 O203 O 0.2504(13) 0.0119(11) 0.5927(9) 0.101(4) Uiso 0.3 1 d D U P T 3 N1 N 0.5037(2) 0.15637(18) 0.68903(16) 0.0297(5) Uani 1 1 d . . . . . C1 C 0.4857(3) 0.1257(2) 0.7743(2) 0.0362(7) Uani 1 1 d . . . . . H1 H 0.549913 0.102440 0.813487 0.043 Uiso 1 1 calc R U . . . C2 C 0.3781(3) 0.1268(2) 0.8064(2) 0.0420(8) Uani 1 1 d . . . . . H2 H 0.367862 0.104595 0.866676 0.050 Uiso 1 1 calc R U . . . C3 C 0.2852(3) 0.1610(3) 0.7489(3) 0.0452(8) Uani 1 1 d . . . . . H3 H 0.209858 0.162520 0.769224 0.054 Uiso 1 1 calc R U . . . C4 C 0.3024(3) 0.1927(2) 0.6623(2) 0.0392(7) Uani 1 1 d . . . . . H4 H 0.239177 0.216604 0.622203 0.047 Uiso 1 1 calc R U . . . C5 C 0.4130(2) 0.1896(2) 0.6335(2) 0.0293(6) Uani 1 1 d . . . . . C6 C 0.4336(3) 0.2203(3) 0.5394(2) 0.0420(8) Uani 1 1 d . . . . . H6A H 0.395125 0.178646 0.519430 0.050 Uiso 1 1 calc R U . . . H6B H 0.398307 0.285861 0.507058 0.050 Uiso 1 1 calc R U . . . N2 N 0.5572(2) 0.21740(17) 0.51908(15) 0.0292(5) Uani 1 1 d . . . . . C7 C 0.5907(3) 0.3131(2) 0.46274(19) 0.0371(7) Uani 1 1 d . . . . . H7A H 0.536281 0.344175 0.412698 0.045 Uiso 1 1 calc R U . . . H7B H 0.668257 0.308357 0.441015 0.045 Uiso 1 1 calc R U . . . C8 C 0.5897(4) 0.3712(2) 0.5151(2) 0.0489(10) Uani 1 1 d . . . . . H8A H 0.629323 0.429443 0.484012 0.059 Uiso 1 1 calc R U . . . H8B H 0.509794 0.390247 0.523857 0.059 Uiso 1 1 calc R U . . . O2 O 0.64696(18) 0.31433(14) 0.59670(13) 0.0299(4) Uani 1 1 d . . . . . C9 C 0.5843(3) 0.1486(2) 0.48172(19) 0.0315(6) Uani 1 1 d . . . . . H9A H 0.657997 0.160663 0.452197 0.038 Uiso 1 1 calc R U . . . H9B H 0.523587 0.155077 0.439047 0.038 Uiso 1 1 calc R U . . . C10 C 0.5918(3) 0.0496(2) 0.5547(2) 0.0325(6) Uani 1 1 d . . . . . H10A H 0.517715 0.037083 0.583621 0.039 Uiso 1 1 calc R U . . . H10B H 0.610352 0.001581 0.531994 0.039 Uiso 1 1 calc R U . . . N3 N 0.6835(2) 0.04427(17) 0.61674(17) 0.0292(5) Uani 1 1 d . . . . . C11 C 0.6674(3) -0.0298(2) 0.7047(2) 0.0362(7) Uani 1 1 d . . . . . H11A H 0.686101 -0.093709 0.706637 0.043 Uiso 1 1 calc R U . . . H11B H 0.586758 -0.025228 0.720961 0.043 Uiso 1 1 calc R U . . . C12 C 0.7467(3) -0.0140(2) 0.7665(2) 0.0426(8) Uani 1 1 d . . . . . H12A H 0.723933 -0.050185 0.826606 0.051 Uiso 1 1 calc R U . . . H12B H 0.826476 -0.036477 0.761145 0.051 Uiso 1 1 calc R U . . . O3 O 0.73960(17) 0.08505(13) 0.74619(13) 0.0270(4) Uani 1 1 d . . . . . C13 C 0.7983(3) 0.0297(2) 0.5854(3) 0.0393(7) Uani 1 1 d . . . . . H13A H 0.788552 0.021481 0.531677 0.047 Uiso 1 1 calc R U . . . H13B H 0.838091 -0.029632 0.628865 0.047 Uiso 1 1 calc R U . . . C14 C 0.8721(2) 0.1094(2) 0.56810(18) 0.0286(6) Uani 1 1 d . . . . . C15 C 0.9840(3) 0.1031(3) 0.5437(2) 0.0395(7) Uani 1 1 d . . . . . H15 H 1.016755 0.045973 0.542615 0.047 Uiso 1 1 calc R U . . . C16 C 1.0474(3) 0.1800(3) 0.5209(2) 0.0463(8) Uani 1 1 d . . . . . H16 H 1.123551 0.177262 0.502328 0.056 Uiso 1 1 calc R U . . . C17 C 0.9989(3) 0.2613(2) 0.5254(2) 0.0382(7) Uani 1 1 d . . . . . H17 H 1.041275 0.315275 0.510027 0.046 Uiso 1 1 calc R U . . . C18 C 0.8887(3) 0.2631(2) 0.55254(19) 0.0305(6) Uani 1 1 d . . . . . H18 H 0.855946 0.318441 0.556943 0.037 Uiso 1 1 calc R U . . . N4 N 0.8254(2) 0.18816(17) 0.57310(15) 0.0266(5) Uani 1 1 d . . . . . N9 N 1.0062(2) 0.04859(17) 0.80358(15) 0.0274(5) Uani 1 1 d . . . . . O6 O 0.97358(17) 0.13358(13) 0.75030(12) 0.0270(4) Uani 1 1 d . . . . . O7 O 0.93892(17) 0.01242(13) 0.86679(12) 0.0268(4) Uani 1 1 d . . . . . O8 O 1.0919(2) 0.00619(17) 0.79496(17) 0.0433(6) Uani 1 1 d . . . . . N1' N 0.6898(7) 0.2625(5) 0.9541(5) 0.0269(19) Uiso 0.5 1 d . . P A 1 C1' C 0.5836(7) 0.2615(6) 0.9266(6) 0.0330(19) Uiso 0.5 1 d . . P A 1 H1' H 0.558763 0.302914 0.869206 0.040 Uiso 0.5 1 calc R U P A 1 C2' C 0.5096(6) 0.2000(5) 0.9818(5) 0.0330(14) Uiso 0.5 1 d . . P A 1 H2' H 0.434816 0.197415 0.962102 0.040 Uiso 0.5 1 calc R U P A 1 C3' C 0.5470(6) 0.1414(5) 1.0675(5) 0.0326(13) Uiso 0.5 1 d . . P A 1 H3' H 0.497834 0.098161 1.105805 0.039 Uiso 0.5 1 calc R U P A 1 C4' C 0.6545(6) 0.1472(4) 1.0952(4) 0.0275(12) Uiso 0.5 1 d . . P A 1 H4' H 0.680690 0.109527 1.153085 0.033 Uiso 0.5 1 calc R U P A 1 C5' C 0.7233(6) 0.2095(4) 1.0362(4) 0.0233(13) Uiso 0.5 1 d . . P A 1 C6' C 0.8366(7) 0.2253(5) 1.0648(5) 0.0385(17) Uiso 0.5 1 d . . P A 1 H6C H 0.823860 0.259880 1.101399 0.058 Uiso 0.5 1 calc R U P A 1 H6D H 0.877910 0.162956 1.100624 0.058 Uiso 0.5 1 calc R U P A 1 N2' N 0.9099(5) 0.2796(4) 0.9929(4) 0.0260(13) Uiso 0.5 1 d . . P A 1 C7' C 1.0111(6) 0.2199(4) 0.9852(4) 0.0251(12) Uiso 0.5 1 d D . P A 1 H7C H 1.040749 0.178299 1.044419 0.030 Uiso 0.5 1 calc R U P A 1 H7D H 1.070977 0.262967 0.956428 0.030 Uiso 0.5 1 calc R U P A 1 C8' C 0.9994(5) 0.1549(4) 0.9369(4) 0.0214(11) Uiso 0.5 1 d D . P A 1 H8C H 1.068918 0.153313 0.904391 0.026 Uiso 0.5 1 calc R U P A 1 H8D H 0.986706 0.089244 0.978070 0.026 Uiso 0.5 1 calc R U P A 1 O2' O 0.89902(17) 0.19977(13) 0.87815(12) 0.0262(4) Uani 0.5 1 d . . P A 1 C9' C 0.9441(6) 0.3647(4) 1.0005(4) 0.0264(13) Uiso 0.5 1 d . . P A 1 H9C H 1.009058 0.390597 0.963121 0.032 Uiso 0.5 1 calc R U P A 1 H9D H 0.967228 0.349204 1.060841 0.032 Uiso 0.5 1 calc R U P A 1 C10' C 0.8380(7) 0.4366(5) 0.9716(5) 0.0301(16) Uiso 0.5 1 d . . P A 1 H10C H 0.769608 0.408013 1.002999 0.036 Uiso 0.5 1 calc R U P A 1 H10D H 0.850635 0.493702 0.980717 0.036 Uiso 0.5 1 calc R U P A 1 N3' N 0.8250(7) 0.4605(5) 0.8764(5) 0.029(2) Uiso 0.5 1 d D . P A 1 C11' C 0.7044(7) 0.5011(5) 0.8541(5) 0.0273(17) Uiso 0.5 1 d . . P A 1 H11C H 0.697012 0.567577 0.847109 0.033 Uiso 0.5 1 calc R U P A 1 H11D H 0.653807 0.463985 0.900490 0.033 Uiso 0.5 1 calc R U P A 1 C12' C 0.6705(5) 0.4970(4) 0.7693(4) 0.0211(10) Uiso 0.5 1 d . . P A 1 H12C H 0.587267 0.514054 0.757032 0.025 Uiso 0.5 1 calc R U P A 1 H30D H 0.711986 0.542603 0.721095 0.025 Uiso 0.5 1 calc R U P A 1 O3' O 0.6992(2) 0.40305(14) 0.77786(13) 0.0329(5) Uani 0.5 1 d . . P A 1 C13' C 0.9031(6) 0.5267(4) 0.8193(4) 0.0293(13) Uiso 0.5 1 d D . P A 1 H13C H 0.965683 0.534551 0.853724 0.035 Uiso 0.5 1 calc R U P A 1 H13D H 0.861156 0.589590 0.786228 0.035 Uiso 0.5 1 calc R U P A 1 C14' C 0.9528(13) 0.4864(12) 0.7572(10) 0.041(5) Uiso 0.5 1 d D . P A 1 C15' C 1.0286(7) 0.5406(6) 0.6881(6) 0.036(2) Uiso 0.5 1 d . . P A 1 H15' H 1.034390 0.605963 0.673359 0.043 Uiso 0.5 1 calc R U P A 1 C16' C 1.0900(7) 0.4980(6) 0.6455(6) 0.0362(19) Uiso 0.5 1 d . . P A 1 H16' H 1.135351 0.534559 0.598982 0.043 Uiso 0.5 1 calc R U P A 1 C17' C 1.0877(8) 0.4024(7) 0.6686(6) 0.035(3) Uiso 0.5 1 d . . P A 1 H17' H 1.134932 0.371162 0.641716 0.042 Uiso 0.5 1 calc R U P A 1 C18' C 1.0182(9) 0.3562(7) 0.7289(7) 0.030(3) Uiso 0.5 1 d . . P A 1 H18' H 1.016097 0.290294 0.744033 0.036 Uiso 0.5 1 calc R U P A 1 N4' N 0.9483(7) 0.3944(6) 0.7719(5) 0.032(2) Uiso 0.5 1 d . . P A 1 N1" N 0.7122(7) 0.2567(6) 0.9581(5) 0.031(2) Uiso 0.5 1 d . . P A 2 C1" C 0.6010(8) 0.2416(6) 0.9427(6) 0.036(2) Uiso 0.5 1 d . . P A 2 H1" H 0.569977 0.269503 0.885352 0.043 Uiso 0.5 1 calc R U P A 2 C2" C 0.5346(8) 0.1867(6) 1.0092(6) 0.0459(19) Uiso 0.5 1 d . . P A 2 H2" H 0.458017 0.177638 0.998342 0.055 Uiso 0.5 1 calc R U P A 2 C3" C 0.5826(8) 0.1454(6) 1.0920(5) 0.0457(17) Uiso 0.5 1 d . . P A 2 H3" H 0.539000 0.106394 1.138553 0.055 Uiso 0.5 1 calc R U P A 2 C4" C 0.6908(7) 0.1600(6) 1.1071(5) 0.0433(17) Uiso 0.5 1 d . . P A 2 H4" H 0.721844 0.132411 1.164485 0.052 Uiso 0.5 1 calc R U P A 2 C5" C 0.7573(7) 0.2146(5) 1.0400(4) 0.0286(15) Uiso 0.5 1 d . . P A 2 C6" C 0.8750(8) 0.2264(6) 1.0552(5) 0.0394(17) Uiso 0.5 1 d . . P A 2 H6E H 0.917070 0.162842 1.083588 0.047 Uiso 0.5 1 calc R U P A 2 H6F H 0.876627 0.256460 1.095763 0.047 Uiso 0.5 1 calc R U P A 2 N2" N 0.9367(6) 0.2848(4) 0.9760(4) 0.0289(13) Uiso 0.5 1 d . . P A 2 C7" C 1.0384(6) 0.2287(4) 0.9635(4) 0.0262(12) Uiso 0.5 1 d D . P A 2 H7E H 1.092729 0.202329 1.013823 0.031 Uiso 0.5 1 calc R U P A 2 H7F H 1.078965 0.264832 0.910267 0.031 Uiso 0.5 1 calc R U P A 2 C8" C 0.9667(5) 0.1502(4) 0.9557(4) 0.0238(12) Uiso 0.5 1 d D . P A 2 H8E H 1.018152 0.098658 0.952050 0.029 Uiso 0.5 1 calc R U P A 2 H8F H 0.917436 0.122552 1.005817 0.029 Uiso 0.5 1 calc R U P A 2 O2" O 0.89902(17) 0.19977(13) 0.87815(12) 0.0262(4) Uani 0.5 1 d . . P A 2 C9" C 0.9710(7) 0.3754(6) 0.9778(6) 0.0412(17) Uiso 0.5 1 d . . P A 2 H9E H 1.004576 0.361698 1.035263 0.049 Uiso 0.5 1 calc R U P A 2 H9F H 1.029213 0.403124 0.934224 0.049 Uiso 0.5 1 calc R U P A 2 C10" C 0.8665(7) 0.4441(6) 0.9587(5) 0.0356(19) Uiso 0.5 1 d . . P A 2 H10E H 0.889611 0.505890 0.953610 0.043 Uiso 0.5 1 calc R U P A 2 H10F H 0.814206 0.420074 1.007404 0.043 Uiso 0.5 1 calc R U P A 2 N3" N 0.8033(7) 0.4590(5) 0.8768(5) 0.031(2) Uiso 0.5 1 d D . P A 2 C11" C 0.6803(7) 0.4883(5) 0.8657(5) 0.0289(17) Uiso 0.5 1 d . . P A 2 H11E H 0.667365 0.554409 0.859384 0.035 Uiso 0.5 1 calc R U P A 2 H11F H 0.640526 0.446981 0.917402 0.035 Uiso 0.5 1 calc R U P A 2 C12" C 0.6323(7) 0.4821(5) 0.7886(5) 0.0368(14) Uiso 0.5 1 d . . P A 2 H12E H 0.638307 0.542490 0.736940 0.044 Uiso 0.5 1 calc R U P A 2 H12F H 0.550571 0.469687 0.796286 0.044 Uiso 0.5 1 calc R U P A 2 O3" O 0.6992(2) 0.40305(14) 0.77786(13) 0.0329(5) Uani 0.5 1 d . . P A 2 C13" C 0.8673(8) 0.5281(5) 0.8047(5) 0.0449(19) Uiso 0.5 1 d D . P A 2 H13E H 0.903609 0.569309 0.826424 0.054 Uiso 0.5 1 calc R U P A 2 H13F H 0.810908 0.569282 0.758541 0.054 Uiso 0.5 1 calc R U P A 2 C14" C 0.9598(11) 0.4867(10) 0.7643(9) 0.029(4) Uiso 0.5 1 d D . P A 2 C15" C 1.0241(6) 0.5449(5) 0.7066(5) 0.0303(18) Uiso 0.5 1 d . . P A 2 H15" H 1.021536 0.610085 0.695480 0.036 Uiso 0.5 1 calc R U P A 2 C16" C 1.0955(7) 0.5075(6) 0.6628(6) 0.0361(19) Uiso 0.5 1 d . . P A 2 H16" H 1.147068 0.545870 0.622651 0.043 Uiso 0.5 1 calc R U P A 2 C17" C 1.0914(8) 0.4128(7) 0.6782(6) 0.033(3) Uiso 0.5 1 d . . P A 2 H17" H 1.136779 0.386497 0.646313 0.040 Uiso 0.5 1 calc R U P A 2 C18" C 1.0176(8) 0.3557(7) 0.7428(6) 0.029(3) Uiso 0.5 1 d . . P A 2 H18" H 1.012836 0.290988 0.754253 0.034 Uiso 0.5 1 calc R U P A 2 N4" N 0.9561(6) 0.3943(5) 0.7863(5) 0.0233(18) Uiso 0.5 1 d . . P A 2 N1Q N 0.4545(18) 0.5532(17) 0.9550(14) 0.045(5) Uiso 0.15 1 d . . P U -1 O1Q O 0.431(2) 0.4738(13) 0.9668(14) 0.066(5) Uiso 0.15 1 d D U P U -1 O2Q O 0.4074(16) 0.6220(12) 0.9145(11) 0.049(4) Uiso 0.15 1 d D . P U -1 O3Q O 0.5391(18) 0.5481(16) 1.0066(14) 0.060(5) Uiso 0.15 1 d D U P U -1 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 Fe1 0.02104(19) 0.02066(19) 0.0268(2) -0.00172(15) 0.00000(14) 0.00385(14) Fe2 0.0293(2) 0.0212(2) 0.0281(2) -0.00169(16) 0.00105(16) 0.00158(15) Fe3 0.02201(18) 0.01455(17) 0.01760(18) -0.00411(13) -0.00508(13) 0.00005(13) Fe4 0.02088(18) 0.01494(17) 0.01812(18) -0.00549(13) -0.00335(13) 0.00158(13) O1 0.024(2) 0.016(2) 0.021(3) -0.0038(15) -0.0046(17) 0.0001(15) O1B 0.024(3) 0.017(3) 0.023(4) -0.006(2) -0.004(3) 0.001(2) N10 0.035(2) 0.0247(18) 0.0298(17) -0.0074(14) 0.0090(14) -0.0060(14) O9 0.0352(18) 0.040(3) 0.028(2) -0.0032(17) 0.0062(15) -0.0062(17) O10 0.072(3) 0.0240(17) 0.052(2) -0.0133(16) 0.0131(19) -0.0165(18) O11 0.0456(18) 0.060(2) 0.0304(15) -0.0165(15) -0.0067(13) 0.0037(15) N11 0.033(3) 0.027(2) 0.021(2) -0.0038(15) 0.002(2) 0.001(2) O12 0.0230(19) 0.0227(17) 0.0285(18) -0.0061(13) -0.0045(15) -0.0008(15) O13 0.0265(15) 0.0245(14) 0.0287(15) -0.0077(12) -0.0029(12) 0.0026(11) O14 0.051(2) 0.0239(16) 0.0331(18) 0.0068(14) 0.0095(16) -0.0055(15) O302 0.030(3) 0.018(3) 0.041(3) -0.009(3) -0.009(2) 0.005(2) N12' 0.031(4) 0.049(4) 0.040(4) -0.027(3) 0.017(3) -0.019(3) O310 0.081(5) 0.056(3) 0.069(4) -0.016(3) 0.013(4) 0.027(3) O311 0.068(4) 0.047(3) 0.072(4) -0.018(3) -0.022(3) -0.009(3) O312 0.053(3) 0.014(3) 0.041(3) -0.005(3) 0.026(3) -0.009(3) O320 0.030(3) 0.018(3) 0.041(3) -0.009(3) -0.009(2) 0.005(2) N20 0.043(2) 0.034(2) 0.028(2) -0.0141(17) -0.0011(17) 0.0051(18) O18 0.062(2) 0.047(2) 0.064(2) -0.022(2) 0.006(2) 0.0050(19) O19 0.082(4) 0.083(4) 0.072(4) -0.024(3) 0.017(3) 0.007(3) O20 0.046(3) 0.0357(18) 0.072(3) -0.0287(19) 0.004(2) -0.0003(17) N1 0.0225(11) 0.0346(13) 0.0275(12) -0.0091(10) -0.0011(9) -0.0012(9) C1 0.0298(15) 0.0427(17) 0.0300(15) -0.0084(13) 0.0027(11) -0.0100(12) C2 0.0379(17) 0.0406(17) 0.0432(18) -0.0118(14) 0.0149(14) -0.0145(14) C3 0.0271(15) 0.0423(18) 0.063(2) -0.0185(17) 0.0139(15) -0.0093(13) C4 0.0218(13) 0.0377(16) 0.059(2) -0.0217(15) -0.0053(13) -0.0025(12) C5 0.0236(13) 0.0296(14) 0.0379(15) -0.0181(12) -0.0053(11) 0.0016(10) C6 0.0320(16) 0.058(2) 0.0356(16) -0.0232(15) -0.0141(13) 0.0195(14) N2 0.0333(12) 0.0284(12) 0.0247(11) -0.0118(9) -0.0060(9) 0.0078(9) C7 0.060(2) 0.0261(14) 0.0235(13) -0.0104(11) -0.0174(13) 0.0082(13) C8 0.075(3) 0.0323(16) 0.0410(18) -0.0213(14) -0.0391(18) 0.0250(16) O2 0.0334(10) 0.0320(10) 0.0269(10) -0.0173(8) -0.0155(8) 0.0108(8) C9 0.0358(15) 0.0309(14) 0.0309(14) -0.0171(12) -0.0075(11) 0.0030(11) C10 0.0303(14) 0.0309(14) 0.0374(15) -0.0157(12) -0.0117(12) -0.0009(11) N3 0.0274(12) 0.0221(11) 0.0384(13) -0.0134(10) -0.0111(10) 0.0006(9) C11 0.0497(18) 0.0200(13) 0.0377(16) -0.0107(12) -0.0161(14) -0.0045(12) C12 0.058(2) 0.0216(14) 0.0483(19) -0.0167(13) -0.0274(16) 0.0072(13) O3 0.0282(10) 0.0215(9) 0.0331(10) -0.0138(8) -0.0105(8) 0.0007(7) C13 0.0293(15) 0.0333(15) 0.064(2) -0.0309(15) -0.0125(14) 0.0064(12) C14 0.0277(13) 0.0304(14) 0.0300(13) -0.0160(11) -0.0058(10) 0.0028(11) C15 0.0329(16) 0.0465(18) 0.0439(18) -0.0252(15) 0.0035(13) 0.0051(13) C16 0.0293(16) 0.060(2) 0.0462(19) -0.0198(17) 0.0102(14) -0.0012(15) C17 0.0329(15) 0.0434(18) 0.0317(15) -0.0080(13) 0.0052(12) -0.0130(13) C18 0.0349(15) 0.0276(13) 0.0283(14) -0.0106(11) 0.0056(11) -0.0064(11) N4 0.0243(11) 0.0253(11) 0.0294(11) -0.0111(9) 0.0016(9) -0.0015(9) N9 0.0251(11) 0.0269(11) 0.0298(12) -0.0120(9) -0.0060(9) 0.0011(9) O6 0.0262(9) 0.0234(9) 0.0263(9) -0.0056(7) -0.0021(7) -0.0018(7) O7 0.0282(10) 0.0224(9) 0.0246(9) -0.0056(7) -0.0049(7) 0.0017(7) O8 0.0327(12) 0.0398(13) 0.0537(14) -0.0186(11) 0.0008(10) 0.0110(10) O2' 0.0333(10) 0.0215(9) 0.0214(9) -0.0062(7) -0.0103(7) -0.0051(7) O3' 0.0516(13) 0.0231(9) 0.0254(10) -0.0126(8) -0.0075(9) 0.0031(9) O2" 0.0333(10) 0.0215(9) 0.0214(9) -0.0062(7) -0.0103(7) -0.0051(7) O3" 0.0516(13) 0.0231(9) 0.0254(10) -0.0126(8) -0.0075(9) 0.0031(9) 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 0 1 0.017 -1 1 -1 0.09 0 -1 -1 0.011 0 1 1 0.02 1 0 -1 0.051 1 -1 1 0.095 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Fe1 O2 125.88(8) . . ? O3 Fe1 N1 91.02(9) . . ? O2 Fe1 N1 92.97(10) . . ? O3 Fe1 N4 91.86(9) . . ? O2 Fe1 N4 90.72(9) . . ? N1 Fe1 N4 172.76(10) . . ? O3 Fe1 N3 78.58(8) . . ? O2 Fe1 N3 153.97(9) . . ? N1 Fe1 N3 95.52(10) . . ? N4 Fe1 N3 78.55(9) . . ? O3 Fe1 N2 153.64(9) . . ? O2 Fe1 N2 79.23(8) . . ? N1 Fe1 N2 78.56(10) . . ? N4 Fe1 N2 96.04(9) . . ? N3 Fe1 N2 78.43(9) . . ? O3" Fe2 O2" 129.31(8) . . ? O3' Fe2 O2' 129.31(8) . . ? O3" Fe2 N1" 94.8(2) . . ? O2" Fe2 N1" 90.3(2) . . ? O3" Fe2 N4" 94.9(2) . . ? O2" Fe2 N4" 90.5(2) . . ? N1" Fe2 N4" 166.7(3) . . ? O3' Fe2 N4' 90.1(2) . . ? O2' Fe2 N4' 89.7(2) . . ? O3' Fe2 N1' 88.3(2) . . ? O2' Fe2 N1' 94.6(2) . . ? N4' Fe2 N1' 175.5(3) . . ? O3" Fe2 N2" 154.05(17) . . ? O2" Fe2 N2" 76.40(16) . . ? N1" Fe2 N2" 79.9(3) . . ? N4" Fe2 N2" 87.4(3) . . ? O3" Fe2 N3" 75.0(2) . . ? O2" Fe2 N3" 154.8(2) . . ? N1" Fe2 N3" 94.5(3) . . ? N4" Fe2 N3" 79.4(3) . . ? N2" Fe2 N3" 80.1(3) . . ? O3' Fe2 N3' 79.5(2) . . ? O2' Fe2 N3' 149.1(2) . . ? N4' Fe2 N3' 78.0(3) . . ? N1' Fe2 N3' 97.6(3) . . ? O3' Fe2 N2' 148.12(16) . . ? O2' Fe2 N2' 80.02(15) . . ? N4' Fe2 N2' 103.9(3) . . ? N1' Fe2 N2' 75.5(3) . . ? N3' Fe2 N2' 75.8(2) . . ? O1B Fe3 O9' 109.3(6) . . ? O1B Fe3 O2" 96.7(2) . . ? O9' Fe3 O2" 102.6(4) . . ? O1 Fe3 O2' 81.05(14) . . ? O1 Fe3 O3 94.59(14) . . ? O1B Fe3 O3 78.7(2) . . ? O9' Fe3 O3 82.5(4) . . ? O2" Fe3 O3 174.15(8) . . ? O2' Fe3 O3 174.15(8) . . ? O1 Fe3 O9 103.9(3) . . ? O2' Fe3 O9 93.01(17) . . ? O3 Fe3 O9 91.82(17) . . ? O1 Fe3 O7 163.6(2) . . ? O1B Fe3 O7 159.0(3) . . ? O9' Fe3 O7 86.3(5) . . ? O2" Fe3 O7 93.23(8) . . ? O2' Fe3 O7 93.23(8) . . ? O3 Fe3 O7 89.92(8) . . ? O9 Fe3 O7 91.67(17) . . ? O1 Fe3 O6 104.4(2) . . ? O1B Fe3 O6 101.9(3) . . ? O9' Fe3 O6 145.1(4) . . ? O2" Fe3 O6 88.59(8) . . ? O2' Fe3 O6 88.59(8) . . ? O3 Fe3 O6 88.73(8) . . ? O9 Fe3 O6 151.51(17) . . ? O7 Fe3 O6 59.84(7) . . ? O1B Fe4 O12' 106.8(4) . . ? O1B Fe4 O3" 96.2(2) . . ? O12' Fe4 O3" 98.8(2) . . ? O1 Fe4 O3' 80.65(15) . . ? O1 Fe4 O2 94.51(15) . . ? O1B Fe4 O2 79.0(2) . . ? O12' Fe4 O2 81.8(2) . . ? O3" Fe4 O2 175.10(8) . . ? O3' Fe4 O2 175.10(8) . . ? O1 Fe4 O312 111.8(3) . . ? O3' Fe4 O312 88.7(2) . . ? O2 Fe4 O312 93.8(2) . . ? O1B Fe4 O300 154.1(3) . . ? O12' Fe4 O300 95.9(3) . . ? O3" Fe4 O300 92.30(16) . . ? O2 Fe4 O300 92.49(15) . . ? O1B Fe4 O302 96.2(3) . . ? O12' Fe4 O302 153.2(3) . . ? O3" Fe4 O302 92.1(2) . . ? O2 Fe4 O302 89.4(2) . . ? O300 Fe4 O302 59.0(2) . . ? O2 Fe4 O320 89.4(2) . . ? O1 Fe4 O13 156.5(2) . . ? O3' Fe4 O13 91.68(10) . . ? O2 Fe4 O13 92.51(10) . . ? O312 Fe4 O13 90.1(2) . . ? O1 Fe4 O12 99.1(2) . . ? O3' Fe4 O12 90.89(13) . . ? O2 Fe4 O12 89.13(13) . . ? O312 Fe4 O12 148.7(2) . . ? O13 Fe4 O12 58.62(13) . . ? Fe3 O1 Fe4 165.0(3) . . ? Fe3 O1B Fe4 162.8(4) . . ? O11 N10 O10 121.8(5) . . ? O11 N10 O9 112.1(4) . . ? O10 N10 O9 125.8(5) . . ? N10 O9 Fe3 120.4(4) . . ? O10' N10' O9' 108.9(18) . . ? O10' N10' O11' 125.6(17) . . ? O9' N10' O11' 121.8(15) . . ? N10' O9' Fe3 162.7(14) . . ? O14 N11 O13 123.1(5) . . ? O14 N11 O12 123.6(6) . . ? O13 N11 O12 113.3(5) . . ? N11 O12 Fe4 93.4(4) . . ? N11 O13 Fe4 94.6(3) . . ? O14' N11' O12' 117.8(12) . . ? O14' N11' O13' 120.9(12) . . ? O12' N11' O13' 120.0(11) . . ? N11' O12' Fe4 127.7(8) . . ? O302 N12 O300 117.4(10) . . ? O302 N12 O301 123.6(10) . . ? O300 N12 O301 118.9(10) . . ? N12 O300 Fe4 92.0(6) . . ? N12 O302 Fe4 91.6(6) . . ? O312 N12' O310 124.0(10) . . ? O312 N12' O311 120.5(9) . . ? O310 N12' O311 115.4(9) . . ? N12' O312 Fe4 126.7(6) . . ? O322 N12" O320 127(2) . . ? O322 N12" O321 122(2) . . ? O320 N12" O321 110.6(18) . . ? N12" O320 Fe4 122.8(10) . . ? O20 N20 O18 119.9(5) . . ? O20 N20 O19 118.6(5) . . ? O18 N20 O19 116.5(5) . . ? O20B N20B O18B 136(2) . . ? O20B N20B O19B 120(2) . . ? O18B N20B O19B 105(2) . . ? O401 N24 O402 111.4(10) . . ? O401 N24 O403 123.5(10) . . ? O402 N24 O403 125.0(10) . . ? O102 N23 O101 122.6(8) . . ? O102 N23 O103 115.7(7) . . ? O101 N23 O103 112.5(7) . . ? O203 N22 O202 120.8(9) . . ? O203 N22 O201 118.3(9) . . ? O202 N22 O201 119.7(9) . . ? C5 N1 C1 118.8(3) . . ? C5 N1 Fe1 117.1(2) . . ? C1 N1 Fe1 123.3(2) . . ? N1 C1 C2 122.6(3) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C1 C2 C3 118.3(3) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? C4 C3 C2 119.6(3) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C3 C4 C5 119.6(3) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? N1 C5 C4 121.2(3) . . ? N1 C5 C6 118.2(3) . . ? C4 C5 C6 120.5(3) . . ? N2 C6 C5 113.7(2) . . ? N2 C6 H6A 108.8 . . ? C5 C6 H6A 108.8 . . ? N2 C6 H6B 108.8 . . ? C5 C6 H6B 108.8 . . ? H6A C6 H6B 107.7 . . ? C7 N2 C9 112.2(2) . . ? C7 N2 C6 111.3(3) . . ? C9 N2 C6 110.5(3) . . ? C7 N2 Fe1 102.75(17) . . ? C9 N2 Fe1 108.66(17) . . ? C6 N2 Fe1 111.18(18) . . ? N2 C7 C8 108.4(3) . . ? N2 C7 H7A 110.0 . . ? C8 C7 H7A 110.0 . . ? N2 C7 H7B 110.0 . . ? C8 C7 H7B 110.0 . . ? H7A C7 H7B 108.4 . . ? O2 C8 C7 108.5(2) . . ? O2 C8 H8A 110.0 . . ? C7 C8 H8A 110.0 . . ? O2 C8 H8B 110.0 . . ? C7 C8 H8B 110.0 . . ? H8A C8 H8B 108.4 . . ? C8 O2 Fe1 119.02(17) . . ? C8 O2 Fe4 122.07(17) . . ? Fe1 O2 Fe4 116.83(10) . . ? N2 C9 C10 108.0(2) . . ? N2 C9 H9A 110.1 . . ? C10 C9 H9A 110.1 . . ? N2 C9 H9B 110.1 . . ? C10 C9 H9B 110.1 . . ? H9A C9 H9B 108.4 . . ? N3 C10 C9 107.7(2) . . ? N3 C10 H10A 110.2 . . ? C9 C10 H10A 110.2 . . ? N3 C10 H10B 110.2 . . ? C9 C10 H10B 110.2 . . ? H10A C10 H10B 108.5 . . ? C13 N3 C11 111.2(2) . . ? C13 N3 C10 110.8(3) . . ? C11 N3 C10 112.1(2) . . ? C13 N3 Fe1 110.87(17) . . ? C11 N3 Fe1 102.50(18) . . ? C10 N3 Fe1 109.09(17) . . ? N3 C11 C12 107.8(3) . . ? N3 C11 H11A 110.2 . . ? C12 C11 H11A 110.2 . . ? N3 C11 H11B 110.2 . . ? C12 C11 H11B 110.2 . . ? H11A C11 H11B 108.5 . . ? O3 C12 C11 108.9(2) . . ? O3 C12 H12A 109.9 . . ? C11 C12 H12A 109.9 . . ? O3 C12 H12B 109.9 . . ? C11 C12 H12B 109.9 . . ? H12A C12 H12B 108.3 . . ? C12 O3 Fe1 119.36(17) . . ? C12 O3 Fe3 122.57(17) . . ? Fe1 O3 Fe3 117.55(9) . . ? N3 C13 C14 113.9(2) . . ? N3 C13 H13A 108.8 . . ? C14 C13 H13A 108.8 . . ? N3 C13 H13B 108.8 . . ? C14 C13 H13B 108.8 . . ? H13A C13 H13B 107.7 . . ? N4 C14 C15 121.2(3) . . ? N4 C14 C13 118.3(3) . . ? C15 C14 C13 120.4(3) . . ? C16 C15 C14 119.6(3) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C15 C16 C17 119.1(3) . . ? C15 C16 H16 120.5 . . ? C17 C16 H16 120.5 . . ? C18 C17 C16 119.1(3) . . ? C18 C17 H17 120.4 . . ? C16 C17 H17 120.4 . . ? N4 C18 C17 121.8(3) . . ? N4 C18 H18 119.1 . . ? C17 C18 H18 119.1 . . ? C14 N4 C18 119.1(3) . . ? C14 N4 Fe1 116.24(19) . . ? C18 N4 Fe1 123.53(19) . . ? O8 N9 O6 122.7(3) . . ? O8 N9 O7 123.1(2) . . ? O6 N9 O7 114.2(2) . . ? N9 O6 Fe3 93.03(15) . . ? N9 O7 Fe3 92.88(14) . . ? C1' N1' C5' 120.6(8) . . ? C1' N1' Fe2 120.2(6) . . ? C5' N1' Fe2 117.7(6) . . ? N1' C1' C2' 120.0(8) . . ? N1' C1' H1' 120.0 . . ? C2' C1' H1' 120.0 . . ? C1' C2' C3' 119.1(7) . . ? C1' C2' H2' 120.5 . . ? C3' C2' H2' 120.5 . . ? C4' C3' C2' 119.7(6) . . ? C4' C3' H3' 120.1 . . ? C2' C3' H3' 120.1 . . ? C3' C4' C5' 117.7(6) . . ? C3' C4' H4' 121.2 . . ? C5' C4' H4' 121.2 . . ? N1' C5' C4' 122.8(7) . . ? N1' C5' C6' 117.1(6) . . ? C4' C5' C6' 119.9(6) . . ? N2' C6' C5' 113.9(6) . . ? N2' C6' H6C 108.8 . . ? C5' C6' H6C 108.8 . . ? N2' C6' H6D 108.8 . . ? C5' C6' H6D 108.8 . . ? H6C C6' H6D 107.7 . . ? C9' N2' C6' 110.9(6) . . ? C9' N2' C7' 111.6(5) . . ? C6' N2' C7' 112.4(5) . . ? C9' N2' Fe2 109.3(4) . . ? C6' N2' Fe2 112.2(4) . . ? C7' N2' Fe2 100.1(4) . . ? N2' C7' C8' 120.5(5) . . ? N2' C7' H7C 107.2 . . ? C8' C7' H7C 107.2 . . ? N2' C7' H7D 107.2 . . ? C8' C7' H7D 107.2 . . ? H7C C7' H7D 106.8 . . ? O2' C8' C7' 104.0(4) . . ? O2' C8' H8C 110.9 . . ? C7' C8' H8C 110.9 . . ? O2' C8' H8D 110.9 . . ? C7' C8' H8D 110.9 . . ? H8C C8' H8D 109.0 . . ? C8' O2' Fe2 122.6(2) . . ? C8' O2' Fe3 123.7(2) . . ? Fe2 O2' Fe3 113.35(9) . . ? N2' C9' C10' 105.7(5) . . ? N2' C9' H9C 110.6 . . ? C10' C9' H9C 110.6 . . ? N2' C9' H9D 110.6 . . ? C10' C9' H9D 110.6 . . ? H9C C9' H9D 108.7 . . ? N3' C10' C9' 102.9(6) . . ? N3' C10' H10C 111.2 . . ? C9' C10' H10C 111.2 . . ? N3' C10' H10D 111.2 . . ? C9' C10' H10D 111.2 . . ? H10C C10' H10D 109.1 . . ? C13' N3' C11' 110.4(6) . . ? C13' N3' C10' 116.3(7) . . ? C11' N3' C10' 103.8(6) . . ? C13' N3' Fe2 114.7(5) . . ? C11' N3' Fe2 101.8(5) . . ? C10' N3' Fe2 108.4(5) . . ? N3' C11' C12' 107.7(6) . . ? N3' C11' H11C 110.2 . . ? C12' C11' H11C 110.2 . . ? N3' C11' H11D 110.2 . . ? C12' C11' H11D 110.2 . . ? H11C C11' H11D 108.5 . . ? O3' C12' C11' 108.4(4) . . ? O3' C12' H12C 110.0 . . ? C11' C12' H12C 110.0 . . ? O3' C12' H30D 110.0 . . ? C11' C12' H30D 110.0 . . ? H12C C12' H30D 108.4 . . ? C12' O3' Fe2 118.5(2) . . ? C12' O3' Fe4 122.7(2) . . ? Fe2 O3' Fe4 114.76(10) . . ? N3' C13' C14' 108.5(8) . . ? N3' C13' H13C 110.0 . . ? C14' C13' H13C 110.0 . . ? N3' C13' H13D 110.0 . . ? C14' C13' H13D 110.0 . . ? H13C C13' H13D 108.4 . . ? N4' C14' C15' 115.3(8) . . ? N4' C14' C13' 122.4(12) . . ? C15' C14' C13' 121.1(12) . . ? C16' C15' C14' 120.5(9) . . ? C16' C15' H15' 119.7 . . ? C14' C15' H15' 119.7 . . ? C15' C16' C17' 120.8(8) . . ? C15' C16' H16' 119.6 . . ? C17' C16' H16' 119.6 . . ? C18' C17' C16' 117.6(9) . . ? C18' C17' H17' 121.2 . . ? C16' C17' H17' 121.2 . . ? C17' C18' N4' 125.5(10) . . ? C17' C18' H18' 117.2 . . ? N4' C18' H18' 117.2 . . ? C14' N4' C18' 119.9(9) . . ? C14' N4' Fe2 113.8(7) . . ? C18' N4' Fe2 126.3(7) . . ? C5" N1" C1" 119.2(8) . . ? C5" N1" Fe2 117.0(6) . . ? C1" N1" Fe2 123.3(6) . . ? C2" C1" N1" 121.3(9) . . ? C2" C1" H1" 119.3 . . ? N1" C1" H1" 119.3 . . ? C1" C2" C3" 118.2(9) . . ? C1" C2" H2" 120.9 . . ? C3" C2" H2" 120.9 . . ? C4" C3" C2" 120.6(8) . . ? C4" C3" H3" 119.7 . . ? C2" C3" H3" 119.7 . . ? C3" C4" C5" 120.9(8) . . ? C3" C4" H4" 119.6 . . ? C5" C4" H4" 119.6 . . ? N1" C5" C4" 119.8(8) . . ? N1" C5" C6" 119.1(7) . . ? C4" C5" C6" 121.1(7) . . ? C5" C6" N2" 114.9(6) . . ? C5" C6" H6E 108.5 . . ? N2" C6" H6E 108.5 . . ? C5" C6" H6F 108.5 . . ? N2" C6" H6F 108.5 . . ? H6E C6" H6F 107.5 . . ? C7" N2" C6" 111.1(6) . . ? C7" N2" C9" 110.8(6) . . ? C6" N2" C9" 111.9(6) . . ? C7" N2" Fe2 105.9(4) . . ? C6" N2" Fe2 108.8(4) . . ? C9" N2" Fe2 108.1(4) . . ? N2" C7" C8" 95.0(5) . . ? N2" C7" H7E 112.7 . . ? C8" C7" H7E 112.7 . . ? N2" C7" H7F 112.7 . . ? C8" C7" H7F 112.7 . . ? H7E C7" H7F 110.2 . . ? O2" C8" C7" 104.6(4) . . ? O2" C8" H8E 110.8 . . ? C7" C8" H8E 110.8 . . ? O2" C8" H8F 110.8 . . ? C7" C8" H8F 110.8 . . ? H8E C8" H8F 108.9 . . ? C8" O2" Fe2 116.0(3) . . ? C8" O2" Fe3 124.1(2) . . ? Fe2 O2" Fe3 113.35(9) . . ? C10" C9" N2" 108.7(7) . . ? C10" C9" H9E 110.0 . . ? N2" C9" H9E 110.0 . . ? C10" C9" H9F 110.0 . . ? N2" C9" H9F 110.0 . . ? H9E C9" H9F 108.3 . . ? C9" C10" N3" 112.5(7) . . ? C9" C10" H10E 109.1 . . ? N3" C10" H10E 109.1 . . ? C9" C10" H10F 109.1 . . ? N3" C10" H10F 109.1 . . ? H10E C10" H10F 107.8 . . ? C11" N3" C13" 110.5(7) . . ? C11" N3" C10" 119.9(7) . . ? C13" N3" C10" 105.9(7) . . ? C11" N3" Fe2 105.2(5) . . ? C13" N3" Fe2 106.1(5) . . ? C10" N3" Fe2 108.6(5) . . ? N3" C11" C12" 110.7(7) . . ? N3" C11" H11E 109.5 . . ? C12" C11" H11E 109.5 . . ? N3" C11" H11F 109.5 . . ? C12" C11" H11F 109.5 . . ? H11E C11" H11F 108.1 . . ? C11" C12" O3" 107.6(5) . . ? C11" C12" H12E 110.2 . . ? O3" C12" H12E 110.2 . . ? C11" C12" H12F 110.2 . . ? O3" C12" H12F 110.2 . . ? H12E C12" H12F 108.5 . . ? C12" O3" Fe2 121.2(3) . . ? C12" O3" Fe4 124.0(3) . . ? Fe2 O3" Fe4 114.76(10) . . ? N3" C13" C14" 117.0(8) . . ? N3" C13" H13E 108.1 . . ? C14" C13" H13E 108.1 . . ? N3" C13" H13F 108.1 . . ? C14" C13" H13F 108.1 . . ? H13E C13" H13F 107.3 . . ? C15" C14" N4" 127.3(8) . . ? C15" C14" C13" 118.4(10) . . ? N4" C14" C13" 113.9(10) . . ? C14" C15" C16" 117.0(8) . . ? C14" C15" H15" 121.5 . . ? C16" C15" H15" 121.5 . . ? C15" C16" C17" 119.2(8) . . ? C15" C16" H16" 120.4 . . ? C17" C16" H16" 120.4 . . ? C16" C17" C18" 118.8(9) . . ? C16" C17" H17" 120.6 . . ? C18" C17" H17" 120.6 . . ? N4" C18" C17" 119.0(9) . . ? N4" C18" H18" 120.5 . . ? C17" C18" H18" 120.5 . . ? C18" N4" C14" 118.4(8) . . ? C18" N4" Fe2 120.3(6) . . ? C14" N4" Fe2 119.0(6) . . ? O2Q N1Q O1Q 128(2) . . ? O2Q N1Q O3Q 121(2) . . ? O1Q N1Q O3Q 111(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 O3 1.9595(19) . ? Fe1 O2 1.960(2) . ? Fe1 N1 2.112(2) . ? Fe1 N4 2.117(2) . ? Fe1 N3 2.215(2) . ? Fe1 N2 2.216(2) . ? Fe2 O3" 1.970(2) . ? Fe2 O3' 1.970(2) . ? Fe2 O2" 1.979(2) . ? Fe2 O2' 1.979(2) . ? Fe2 N1" 2.048(8) . ? Fe2 N4" 2.104(7) . ? Fe2 N4' 2.145(8) . ? Fe2 N1' 2.176(8) . ? Fe2 N2" 2.214(6) . ? Fe2 N3" 2.225(8) . ? Fe2 N3' 2.254(8) . ? Fe2 N2' 2.276(6) . ? Fe3 O1 1.819(6) . ? Fe3 O1B 1.822(9) . ? Fe3 O9' 1.925(17) . ? Fe3 O2" 1.9818(18) . ? Fe3 O2' 1.9818(18) . ? Fe3 O3 1.9978(18) . ? Fe3 O9 2.014(5) . ? Fe3 O7 2.1592(19) . ? Fe3 O6 2.162(2) . ? Fe4 O1 1.821(6) . ? Fe4 O1B 1.828(9) . ? Fe4 O12' 1.955(8) . ? Fe4 O3" 1.973(2) . ? Fe4 O3' 1.973(2) . ? Fe4 O2 1.9949(19) . ? Fe4 O312 2.008(8) . ? Fe4 O300 2.134(5) . ? Fe4 O302 2.171(7) . ? Fe4 O320 2.171(7) . ? Fe4 O13 2.186(3) . ? Fe4 O12 2.206(4) . ? N10 O11 1.209(5) . ? N10 O10 1.225(6) . ? N10 O9 1.327(7) . ? N10' O10' 1.13(2) . ? N10' O9' 1.19(2) . ? N10' O11' 1.213(17) . ? N11 O14 1.206(6) . ? N11 O13 1.282(7) . ? N11 O12 1.292(6) . ? N11' O14' 1.195(15) . ? N11' O12' 1.260(15) . ? N11' O13' 1.264(15) . ? N12 O302 1.218(10) . ? N12 O300 1.265(11) . ? N12 O301 1.287(10) . ? N12' O312 1.147(9) . ? N12' O310 1.215(10) . ? N12' O311 1.228(9) . ? N12" O322 1.202(14) . ? N12" O320 1.208(13) . ? N12" O321 1.214(14) . ? N20 O20 1.222(5) . ? N20 O18 1.246(6) . ? N20 O19 1.259(8) . ? N20B O20B 1.182(16) . ? N20B O18B 1.206(16) . ? N20B O19B 1.258(18) . ? C1X O1X 1.423(9) . ? O1Y C1Y 1.467(9) . ? O1D C1D 1.453(10) . ? O1E C1E 1.444(10) . ? O1F C1F 1.419(9) . ? O1G C1G 1.450(10) . ? O1H C1H 1.48(4) . ? O1I C1I 1.437(10) . ? O1J C1J 1.442(10) . ? O1K C1K 1.454(10) . ? O1L C1L 1.450(10) . ? O1M C1M 1.459(9) . ? O1N C1N 1.452(10) . ? O1O C1O 1.456(10) . ? N24 O401 1.229(10) . ? N24 O402 1.254(12) . ? N24 O403 1.283(11) . ? N23 O102 1.230(9) . ? N23 O101 1.263(10) . ? N23 O103 1.302(10) . ? N22 O203 1.183(12) . ? N22 O202 1.194(11) . ? N22 O201 1.209(11) . ? N1 C5 1.344(4) . ? N1 C1 1.352(4) . ? C1 C2 1.377(4) . ? C1 H1 0.9500 . ? C2 C3 1.383(5) . ? C2 H2 0.9500 . ? C3 C4 1.371(5) . ? C3 H3 0.9500 . ? C4 C5 1.390(4) . ? C4 H4 0.9500 . ? C5 C6 1.499(4) . ? C6 N2 1.490(4) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? N2 C7 1.479(4) . ? N2 C9 1.480(4) . ? C7 C8 1.521(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 O2 1.433(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.518(4) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 N3 1.487(3) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? N3 C13 1.483(4) . ? N3 C11 1.483(4) . ? C11 C12 1.521(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 O3 1.429(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.497(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 N4 1.341(4) . ? C14 C15 1.384(4) . ? C15 C16 1.373(5) . ? C15 H15 0.9500 . ? C16 C17 1.382(5) . ? C16 H16 0.9500 . ? C17 C18 1.374(4) . ? C17 H17 0.9500 . ? C18 N4 1.351(4) . ? C18 H18 0.9500 . ? N9 O8 1.203(3) . ? N9 O6 1.279(3) . ? N9 O7 1.288(3) . ? N1' C1' 1.335(11) . ? N1' C5' 1.336(10) . ? C1' C2' 1.388(11) . ? C1' H1' 0.9500 . ? C2' C3' 1.410(10) . ? C2' H2' 0.9500 . ? C3' C4' 1.371(10) . ? C3' H3' 0.9500 . ? C4' C5' 1.380(9) . ? C4' H4' 0.9500 . ? C5' C6' 1.492(10) . ? C6' N2' 1.481(10) . ? C6' H6C 0.9900 . ? C6' H6D 0.9900 . ? N2' C9' 1.474(8) . ? N2' C7' 1.490(8) . ? C7' C8' 1.570(6) . ? C7' H7C 0.9900 . ? C7' H7D 0.9900 . ? C8' O2' 1.473(6) . ? C8' H8C 0.9900 . ? C8' H8D 0.9900 . ? C9' C10' 1.537(9) . ? C9' H9C 0.9900 . ? C9' H9D 0.9900 . ? C10' N3' 1.516(10) . ? C10' H10C 0.9900 . ? C10' H10D 0.9900 . ? N3' C13' 1.467(7) . ? N3' C11' 1.483(11) . ? C11' C12' 1.536(9) . ? C11' H11C 0.9900 . ? C11' H11D 0.9900 . ? C12' O3' 1.423(5) . ? C12' H12C 0.9900 . ? C12' H30D 0.9900 . ? C13' C14' 1.540(8) . ? C13' H13C 0.9900 . ? C13' H13D 0.9900 . ? C14' N4' 1.354(18) . ? C14' C15' 1.473(18) . ? C15' C16' 1.350(12) . ? C15' H15' 0.9500 . ? C16' C17' 1.374(13) . ? C16' H16' 0.9500 . ? C17' C18' 1.307(14) . ? C17' H17' 0.9500 . ? C18' N4' 1.365(13) . ? C18' H18' 0.9500 . ? N1" C5" 1.361(10) . ? N1" C1" 1.388(11) . ? C1" C2" 1.382(12) . ? C1" H1" 0.9500 . ? C2" C3" 1.385(13) . ? C2" H2" 0.9500 . ? C3" C4" 1.352(12) . ? C3" H3" 0.9500 . ? C4" C5" 1.388(10) . ? C4" H4" 0.9500 . ? C5" C6" 1.444(11) . ? C6" N2" 1.499(10) . ? C6" H6E 0.9900 . ? C6" H6F 0.9900 . ? N2" C7" 1.493(9) . ? N2" C9" 1.512(10) . ? C7" C8" 1.590(6) . ? C7" H7E 0.9900 . ? C7" H7F 0.9900 . ? C8" O2" 1.425(6) . ? C8" H8E 0.9900 . ? C8" H8F 0.9900 . ? C9" C10" 1.502(11) . ? C9" H9E 0.9900 . ? C9" H9F 0.9900 . ? C10" N3" 1.509(11) . ? C10" H10E 0.9900 . ? C10" H10F 0.9900 . ? N3" C11" 1.466(11) . ? N3" C13" 1.499(8) . ? C11" C12" 1.481(10) . ? C11" H11E 0.9900 . ? C11" H11F 0.9900 . ? C12" O3" 1.486(7) . ? C12" H12E 0.9900 . ? C12" H12F 0.9900 . ? C13" C14" 1.529(8) . ? C13" H13E 0.9900 . ? C13" H13F 0.9900 . ? C14" C15" 1.309(16) . ? C14" N4" 1.331(15) . ? C15" C16" 1.376(11) . ? C15" H15" 0.9500 . ? C16" C17" 1.393(13) . ? C16" H16" 0.9500 . ? C17" C18" 1.431(14) . ? C17" H17" 0.9500 . ? C18" N4" 1.321(12) . ? C18" H18" 0.9500 . ? N1Q O2Q 1.10(3) . ? N1Q O1Q 1.22(3) . ? N1Q O3Q 1.30(3) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2' Fe3 O1 Fe4 175.3(16) . . . . ? O3 Fe3 O1 Fe4 -0.7(16) . . . . ? O9 Fe3 O1 Fe4 -93.8(16) . . . . ? O7 Fe3 O1 Fe4 104.8(15) . . . . ? O6 Fe3 O1 Fe4 89.1(16) . . . . ? O3' Fe4 O1 Fe3 161.2(16) . . . . ? O2 Fe4 O1 Fe3 -19.6(16) . . . . ? O312 Fe4 O1 Fe3 76.4(16) . . . . ? O13 Fe4 O1 Fe3 -126.5(14) . . . . ? O12 Fe4 O1 Fe3 -109.4(16) . . . . ? O9' Fe3 O1B Fe4 89(2) . . . . ? O2" Fe3 O1B Fe4 -17(2) . . . . ? O3 Fe3 O1B Fe4 167(2) . . . . ? O7 Fe3 O1B Fe4 -134.5(16) . . . . ? O6 Fe3 O1B Fe4 -107(2) . . . . ? O12' Fe4 O1B Fe3 95(2) . . . . ? O3" Fe4 O1B Fe3 -7(2) . . . . ? O2 Fe4 O1B Fe3 172(2) . . . . ? O300 Fe4 O1B Fe3 -115.2(18) . . . . ? O302 Fe4 O1B Fe3 -99(2) . . . . ? O11 N10 O9 Fe3 87.5(5) . . . . ? O10 N10 O9 Fe3 -98.1(5) . . . . ? O10' N10' O9' Fe3 -6(5) . . . . ? O11' N10' O9' Fe3 -165(3) . . . . ? O14 N11 O12 Fe4 -175.2(5) . . . . ? O13 N11 O12 Fe4 1.8(5) . . . . ? O14 N11 O13 Fe4 175.2(5) . . . . ? O12 N11 O13 Fe4 -1.8(5) . . . . ? O14' N11' O12' Fe4 -171.6(9) . . . . ? O13' N11' O12' Fe4 21.4(15) . . . . ? O302 N12 O300 Fe4 0.7(14) . . . . ? O301 N12 O300 Fe4 -174.5(13) . . . . ? O300 N12 O302 Fe4 -0.7(13) . . . . ? O301 N12 O302 Fe4 174.2(15) . . . . ? O310 N12' O312 Fe4 -96.2(11) . . . . ? O311 N12' O312 Fe4 88.1(10) . . . . ? O322 N12" O320 Fe4 16(3) . . . . ? O321 N12" O320 Fe4 -153.9(15) . . . . ? C5 N1 C1 C2 0.3(5) . . . . ? Fe1 N1 C1 C2 169.8(3) . . . . ? N1 C1 C2 C3 -0.2(5) . . . . ? C1 C2 C3 C4 -0.1(5) . . . . ? C2 C3 C4 C5 0.3(5) . . . . ? C1 N1 C5 C4 -0.1(4) . . . . ? Fe1 N1 C5 C4 -170.3(2) . . . . ? C1 N1 C5 C6 -177.9(3) . . . . ? Fe1 N1 C5 C6 11.9(4) . . . . ? C3 C4 C5 N1 -0.2(5) . . . . ? C3 C4 C5 C6 177.6(3) . . . . ? N1 C5 C6 N2 -5.2(4) . . . . ? C4 C5 C6 N2 176.9(3) . . . . ? C5 C6 N2 C7 -117.3(3) . . . . ? C5 C6 N2 C9 117.3(3) . . . . ? C5 C6 N2 Fe1 -3.4(3) . . . . ? C9 N2 C7 C8 -165.2(3) . . . . ? C6 N2 C7 C8 70.4(3) . . . . ? Fe1 N2 C7 C8 -48.7(3) . . . . ? N2 C7 C8 O2 46.0(4) . . . . ? C7 C8 O2 Fe1 -18.3(4) . . . . ? C7 C8 O2 Fe4 178.6(2) . . . . ? C7 N2 C9 C10 158.1(2) . . . . ? C6 N2 C9 C10 -77.1(3) . . . . ? Fe1 N2 C9 C10 45.2(3) . . . . ? N2 C9 C10 N3 -59.5(3) . . . . ? C9 C10 N3 C13 -79.3(3) . . . . ? C9 C10 N3 C11 155.9(3) . . . . ? C9 C10 N3 Fe1 43.1(3) . . . . ? C13 N3 C11 C12 68.7(3) . . . . ? C10 N3 C11 C12 -166.7(3) . . . . ? Fe1 N3 C11 C12 -49.8(3) . . . . ? N3 C11 C12 O3 44.4(4) . . . . ? C11 C12 O3 Fe1 -14.3(4) . . . . ? C11 C12 O3 Fe3 174.2(2) . . . . ? C11 N3 C13 C14 -117.7(3) . . . . ? C10 N3 C13 C14 117.0(3) . . . . ? Fe1 N3 C13 C14 -4.3(3) . . . . ? N3 C13 C14 N4 -7.0(4) . . . . ? N3 C13 C14 C15 176.0(3) . . . . ? N4 C14 C15 C16 -2.5(5) . . . . ? C13 C14 C15 C16 174.5(3) . . . . ? C14 C15 C16 C17 1.9(5) . . . . ? C15 C16 C17 C18 0.0(5) . . . . ? C16 C17 C18 N4 -1.5(5) . . . . ? C15 C14 N4 C18 1.0(4) . . . . ? C13 C14 N4 C18 -176.0(3) . . . . ? C15 C14 N4 Fe1 -167.5(2) . . . . ? C13 C14 N4 Fe1 15.5(3) . . . . ? C17 C18 N4 C14 0.9(4) . . . . ? C17 C18 N4 Fe1 168.6(2) . . . . ? O8 N9 O6 Fe3 177.2(2) . . . . ? O7 N9 O6 Fe3 -2.5(2) . . . . ? O8 N9 O7 Fe3 -177.2(3) . . . . ? O6 N9 O7 Fe3 2.5(2) . . . . ? C5' N1' C1' C2' -4.6(12) . . . . ? Fe2 N1' C1' C2' 161.3(6) . . . . ? N1' C1' C2' C3' 2.1(11) . . . . ? C1' C2' C3' C4' 1.1(10) . . . . ? C2' C3' C4' C5' -1.6(9) . . . . ? C1' N1' C5' C4' 4.2(11) . . . . ? Fe2 N1' C5' C4' -162.2(5) . . . . ? C1' N1' C5' C6' -171.2(7) . . . . ? Fe2 N1' C5' C6' 22.5(8) . . . . ? C3' C4' C5' N1' -0.9(10) . . . . ? C3' C4' C5' C6' 174.3(6) . . . . ? N1' C5' C6' N2' -15.2(9) . . . . ? C4' C5' C6' N2' 169.3(6) . . . . ? C5' C6' N2' C9' 123.8(6) . . . . ? C5' C6' N2' C7' -110.5(6) . . . . ? C5' C6' N2' Fe2 1.4(7) . . . . ? C9' N2' C7' C8' -152.6(6) . . . . ? C6' N2' C7' C8' 82.1(7) . . . . ? Fe2 N2' C7' C8' -37.1(6) . . . . ? N2' C7' C8' O2' 23.8(7) . . . . ? C7' C8' O2' Fe2 7.3(6) . . . . ? C7' C8' O2' Fe3 -165.8(3) . . . . ? C6' N2' C9' C10' -76.1(7) . . . . ? C7' N2' C9' C10' 157.8(6) . . . . ? Fe2 N2' C9' C10' 48.0(6) . . . . ? N2' C9' C10' N3' -67.1(7) . . . . ? C9' C10' N3' C13' -77.9(8) . . . . ? C9' C10' N3' C11' 160.7(6) . . . . ? C9' C10' N3' Fe2 53.1(6) . . . . ? C13' N3' C11' C12' 73.2(7) . . . . ? C10' N3' C11' C12' -161.5(6) . . . . ? Fe2 N3' C11' C12' -49.0(6) . . . . ? N3' C11' C12' O3' 50.8(7) . . . . ? C11' C12' O3' Fe2 -24.8(6) . . . . ? C11' C12' O3' Fe4 178.9(4) . . . . ? C11' N3' C13' C14' -108.4(9) . . . . ? C10' N3' C13' C14' 133.7(9) . . . . ? Fe2 N3' C13' C14' 5.8(10) . . . . ? N3' C13' C14' N4' -16.8(16) . . . . ? N3' C13' C14' C15' 176.0(11) . . . . ? N4' C14' C15' C16' -1.6(17) . . . . ? C13' C14' C15' C16' 166.5(10) . . . . ? C14' C15' C16' C17' -3.4(15) . . . . ? C15' C16' C17' C18' 4.6(14) . . . . ? C16' C17' C18' N4' -0.9(16) . . . . ? C15' C14' N4' C18' 5.2(17) . . . . ? C13' C14' N4' C18' -162.7(11) . . . . ? C15' C14' N4' Fe2 -172.8(8) . . . . ? C13' C14' N4' Fe2 19.3(16) . . . . ? C17' C18' N4' C14' -4.2(17) . . . . ? C17' C18' N4' Fe2 173.4(8) . . . . ? C5" N1" C1" C2" 1.6(12) . . . . ? Fe2 N1" C1" C2" 172.6(6) . . . . ? N1" C1" C2" C3" -1.2(13) . . . . ? C1" C2" C3" C4" 1.2(12) . . . . ? C2" C3" C4" C5" -1.6(12) . . . . ? C1" N1" C5" C4" -1.9(11) . . . . ? Fe2 N1" C5" C4" -173.5(6) . . . . ? C1" N1" C5" C6" 176.8(7) . . . . ? Fe2 N1" C5" C6" 5.2(9) . . . . ? C3" C4" C5" N1" 2.0(12) . . . . ? C3" C4" C5" C6" -176.7(7) . . . . ? N1" C5" C6" N2" -0.6(10) . . . . ? C4" C5" C6" N2" 178.1(6) . . . . ? C5" C6" N2" C7" -119.9(7) . . . . ? C5" C6" N2" C9" 115.7(7) . . . . ? C5" C6" N2" Fe2 -3.7(8) . . . . ? C6" N2" C7" C8" 60.5(6) . . . . ? C9" N2" C7" C8" -174.5(5) . . . . ? Fe2 N2" C7" C8" -57.5(5) . . . . ? N2" C7" C8" O2" 65.9(5) . . . . ? C7" C8" O2" Fe2 -45.3(5) . . . . ? C7" C8" O2" Fe3 165.0(3) . . . . ? C7" N2" C9" C10" 160.0(6) . . . . ? C6" N2" C9" C10" -75.4(8) . . . . ? Fe2 N2" C9" C10" 44.4(8) . . . . ? N2" C9" C10" N3" -52.8(9) . . . . ? C9" C10" N3" C11" 154.1(7) . . . . ? C9" C10" N3" C13" -80.3(9) . . . . ? C9" C10" N3" Fe2 33.2(8) . . . . ? C13" N3" C11" C12" 66.6(9) . . . . ? C10" N3" C11" C12" -169.9(7) . . . . ? Fe2 N3" C11" C12" -47.5(7) . . . . ? N3" C11" C12" O3" 31.3(8) . . . . ? C11" C12" O3" Fe2 3.0(7) . . . . ? C11" C12" O3" Fe4 179.2(4) . . . . ? C11" N3" C13" C14" -135.7(9) . . . . ? C10" N3" C13" C14" 93.0(10) . . . . ? Fe2 N3" C13" C14" -22.2(11) . . . . ? N3" C13" C14" C15" -173.9(10) . . . . ? N3" C13" C14" N4" 13.2(15) . . . . ? N4" C14" C15" C16" 0.6(19) . . . . ? C13" C14" C15" C16" -171.2(9) . . . . ? C14" C15" C16" C17" 3.5(14) . . . . ? C15" C16" C17" C18" -3.6(13) . . . . ? C16" C17" C18" N4" -0.4(14) . . . . ? C17" C18" N4" C14" 4.2(15) . . . . ? C17" C18" N4" Fe2 166.8(7) . . . . ? C15" C14" N4" C18" -4.6(19) . . . . ? C13" C14" N4" C18" 167.5(9) . . . . ? C15" C14" N4" Fe2 -167.4(11) . . . . ? C13" C14" N4" Fe2 4.7(14) . . . . ? loop_ _bruker_diffrn_runs_axis _bruker_diffrn_runs_distance _bruker_diffrn_runs_theta _bruker_diffrn_runs_omega _bruker_diffrn_runs_phi _bruker_diffrn_runs_chi _bruker_diffrn_runs_width _bruker_diffrn_runs_images _bruker_diffrn_runs_time _bruker_diffrn_runs_wavelength _bruker_diffrn_runs_voltage _bruker_diffrn_runs_current _bruker_diffrn_runs_temperature Phi 70.00152 0.0 3.1e-05 0.0 54.73995 1.0 180 1.0 0.71073 50.0 1.401752 99.99999999999997 Phi 70.00152 0.0 3.1e-05 180.0 54.73995 1.0 180 1.0 0.71073 50.0 1.402508 99.99999999999997 Phi 70.00152 11.4255 343.8604 359.9999 -23.999899999999993 0.5 720 15.0 0.71073 50.0 1.401264 99.99999999999997 Omega 70.00152 11.4255 48.17703 359.9999 65.49993 -0.5 175 15.0 0.71073 50.0 1.401478 99.99999999999997 Omega 70.00085 11.4255 1.585968 203.9999 -44.49990000000004 0.5 264 15.0 0.71073 50.0 1.401324 99.99999999999997 Omega 70.00102999999999 11.4255 48.17703 203.9999 65.49993 -0.5 175 15.0 0.71073 50.0 1.400728 99.99999999999997 Omega 70.0016 11.4255 1.585968 359.9999 -44.49990000000004 0.5 264 15.0 0.71073 50.0 1.400982 99.99999999999997 Omega 70.0016 11.4255 320.676 50.99987 65.49993 0.5 175 15.0 0.71073 50.0 1.401854 99.99999999999997 Omega 70.0016 11.4255 1.585968 50.99992 -44.49990000000004 0.5 264 15.0 0.71073 50.0 1.403166 99.99999999999997 Omega 70.0016 11.4255 320.676 152.9999 65.49993 0.5 175 15.0 0.71073 50.0 1.402998 99.99999999999997 Omega 70.0016 11.4255 320.676 254.99989999999997 65.49993 0.5 175 15.0 0.71073 50.0 1.400908 99.99999999999997 Omega 70.0016 11.4255 1.585968 152.9999 -44.49990000000004 0.5 264 15.0 0.71073 50.0 1.400948 99.99999999999997 Omega 70.0016 11.4255 133.586 305.9999 -44.49990000000004 -0.5 264 15.0 0.71073 50.0 1.401098 99.99999999999997 Phi 70.00099 11.4255 281.718 0.00011 23.99991 0.5 720 15.0 0.71073 50.0 1.40147 99.99999999999997 Omega 70.00099 11.4255 48.17703 101.9999 65.49993 -0.5 175 15.0 0.71073 50.0 1.402992 99.99999999999997 Omega 70.00092000000001 11.4255 1.585968 101.9999 -44.49990000000004 0.5 264 15.0 0.71073 50.0 1.401178 99.99999999999997