#------------------------------------------------------------------------------ #$Date: 2026-06-11 23:56:38 +0100 (Thu, 11 Jun 2026) $ #$Revision: 306555 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721118.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_7721118 loop_ _publ_author_name 'Zingales, Esteban' 'Huertos, Miguel Angel' 'Sanchez-Cano, Carlos' _publ_section_title ; Tuning the Tetraarylcyclopentadienones from iron tricarbonyl complexes: effects in Transfer Hydrogenation and solubility ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00706F _journal_year 2026 _chemical_formula_moiety 'C32 H20 Fe O6, C4 H8 O2' _chemical_formula_sum 'C36 H28 Fe O8' _chemical_formula_weight 644.43 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _audit_creation_date 2026-03-06 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _audit_update_record ; 2026-03-10 deposited with the CCDC. 2026-06-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.3855(2) _cell_length_b 20.5090(4) _cell_length_c 21.9273(4) _cell_measurement_reflns_used 33225 _cell_measurement_temperature 169.99(10) _cell_measurement_theta_max 29.6600 _cell_measurement_theta_min 2.3360 _cell_volume 6469.26(19) _computing_cell_refinement 'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro system (CCD 42.33a 64-bit (release 26-10-2021))' _computing_data_reduction 'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 170.15 _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.901 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -65.00 35.00 0.50 60.00 -- 15.42 8.00-111.00 200 2 \w -16.00 19.00 0.50 60.00 -- -14.80 -99.00-180.00 70 3 \w 40.00 103.00 0.50 60.00 -- 15.42-178.00 60.00 126 4 \w 78.00 103.00 0.50 60.00 -- 15.42 8.00-111.00 50 5 \w -19.00 8.00 0.50 60.00 -- -14.80 -99.00 60.00 54 6 \w 2.00 34.00 0.50 60.00 -- -14.80 -99.00 120.00 64 7 \w -12.00 90.00 0.50 60.00 -- 15.42 38.00 -90.00 204 8 \w 15.00 41.00 0.50 60.00 -- 15.42 -99.00 -60.00 52 9 \w -13.00 75.00 0.50 60.00 -- 15.42 57.00-180.00 176 10 \w -13.00 69.00 0.50 60.00 -- 15.42 -19.00 -30.00 164 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0483 _diffrn_reflns_av_unetI/netI 0.0316 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.901 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 78391 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.901 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.025 _diffrn_reflns_theta_min 1.857 _exptl_absorpt_coefficient_mu 0.517 _exptl_absorpt_correction_T_max 0.977 _exptl_absorpt_correction_T_min 0.895 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.323 _exptl_crystal_description prismatic _exptl_crystal_F_000 2672 _exptl_crystal_size_max 0.356 _exptl_crystal_size_mid 0.107 _exptl_crystal_size_min 0.048 _refine_diff_density_max 0.519 _refine_diff_density_min -0.413 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.909 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 419 _refine_ls_number_reflns 8521 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 0.911 _refine_ls_R_factor_all 0.0827 _refine_ls_R_factor_gt 0.0499 _refine_ls_shift/su_max 0.098 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+5.4001P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1351 _refine_ls_wR_factor_ref 0.1637 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5749 _reflns_number_total 8521 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00706f2.cif _cod_data_source_block 9 _cod_database_code 7721118 _shelx_shelxl_version_number 2018/3 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups 2. Restrained distances C1-C017 1.53 with sigma of 0.01 O014-C2 = O014-C1 1.45 with sigma of 0.005 C2-C017 1.53 with sigma of 0.01 3. Others Fixed Sof: H01D(0.5) H01E(0.5) H01F(0.5) H01A(0.5) H01B(0.5) H01C(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) 4.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B) 4.b Aromatic/amide H refined with riding coordinates: C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013) 4.c Idealised Me refined as rotating group: C017(H01D,H01E,H01F), C017(H01A,H01B,H01C), C018(H01G,H01H,H01I) 4.d Idealised tetrahedral OH refined as rotating group: O003(H003), O004(H004) ; _shelx_res_file ; TITL b20250023_ez90dumo3_a.res in Pbca b20250023_ez90dumo3.res created by SHELXL-2018/3 at 10:27:22 on 06-Mar-2026 REM Old TITL b20250023_EZ90DUMo3 in Pbca REM SHELXT solution in Pbca: R1 0.156, Rweak 0.003, Alpha 0.037 REM 0.228 for 665 systematic absences, Orientation as input REM Formula found by SHELXT: C36 O6 F Fe CELL 0.71073 14.3855 20.509 21.9273 90 90 90 ZERR 8 0.0002 0.0004 0.0004 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Fe O UNIT 288 224 8 64 DFIX 1.53 0.01 C1 C017 DFIX 1.45 0.005 O014 C2 O014 C1 DFIX 1.53 0.01 C2 C017 L.S. 20 0 0 PLAN 30 TEMP -103 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.097200 5.400100 FVAR 0.11546 FE01 3 0.625688 0.382118 0.323524 11.00000 0.02705 0.04016 = 0.02912 0.00287 0.00105 -0.00033 O002 4 0.600045 0.270572 0.433045 11.00000 0.03439 0.03576 = 0.04947 0.00951 0.00792 0.00088 O003 4 1.053287 0.296850 0.471352 11.00000 0.02590 0.07443 = 0.05068 0.02205 -0.00339 0.00378 AFIX 147 H003 2 1.055677 0.277530 0.505094 11.00000 -1.50000 AFIX 0 O004 4 0.166188 0.262599 0.374889 11.00000 0.03033 0.06871 = 0.07995 -0.01545 0.00586 -0.01477 AFIX 147 H004 2 0.133491 0.272624 0.405212 11.00000 -1.50000 AFIX 0 C005 1 0.557177 0.435522 0.391609 11.00000 0.02988 0.03432 = 0.02968 0.00207 -0.00193 0.00102 C006 1 0.526935 0.368512 0.393411 11.00000 0.02516 0.03523 = 0.03018 -0.00043 0.00138 0.00043 O007 4 0.774449 0.441897 0.251517 11.00000 0.05193 0.11057 = 0.06519 0.03145 0.01850 -0.01103 O008 4 0.673368 0.248188 0.287067 11.00000 0.10159 0.05834 = 0.07177 -0.01059 0.02012 0.01872 C009 1 0.430845 0.342691 0.388211 11.00000 0.02400 0.03260 = 0.03753 -0.00071 0.00066 -0.00037 O00A 4 0.490315 0.408827 0.227391 11.00000 0.06225 0.15226 = 0.04459 -0.01327 -0.02155 0.02723 C00B 1 0.603837 0.328650 0.417062 11.00000 0.02862 0.03532 = 0.02972 0.00249 0.00537 0.00135 C00C 1 0.962883 0.312989 0.458527 11.00000 0.02557 0.04904 = 0.04156 0.00784 -0.00266 0.00207 C00D 1 0.495020 0.493466 0.390515 11.00000 0.03426 0.03145 = 0.03762 0.00208 -0.00169 0.00159 C00E 1 0.655631 0.436214 0.402005 11.00000 0.02930 0.03620 = 0.03071 0.00347 -0.00290 -0.00391 C00F 1 0.686990 0.370426 0.411416 11.00000 0.02666 0.03747 = 0.03087 0.00632 0.00045 -0.00063 C00G 1 0.782631 0.349478 0.426020 11.00000 0.02582 0.04154 = 0.03447 0.00626 0.00060 0.00104 C00H 1 0.859687 0.375363 0.396092 11.00000 0.03052 0.05500 = 0.04020 0.01880 -0.00025 0.00047 AFIX 43 H00H 2 0.850563 0.405788 0.363976 11.00000 -1.20000 AFIX 0 C00I 1 0.252427 0.290059 0.380691 11.00000 0.02685 0.04307 = 0.05591 -0.00050 0.00026 -0.00407 C00J 1 0.948654 0.357800 0.412064 11.00000 0.02687 0.06474 = 0.04543 0.01660 0.00353 -0.00274 AFIX 43 H00J 2 1.000278 0.376314 0.391324 11.00000 -1.20000 AFIX 0 C00K 1 0.509213 0.543684 0.432151 11.00000 0.04538 0.04030 = 0.03697 -0.00320 -0.00204 -0.00096 AFIX 43 H00K 2 0.561142 0.542045 0.458873 11.00000 -1.20000 AFIX 0 C00L 1 0.359250 0.366879 0.424004 11.00000 0.03132 0.04069 = 0.04618 -0.01051 0.00174 -0.00200 AFIX 43 H00L 2 0.370985 0.401897 0.451299 11.00000 -1.20000 AFIX 0 C00M 1 0.270515 0.340405 0.420344 11.00000 0.02752 0.04926 = 0.05628 -0.00780 0.00705 0.00326 AFIX 43 H00M 2 0.222156 0.357162 0.445341 11.00000 -1.20000 AFIX 0 C00N 1 0.715115 0.495168 0.408413 11.00000 0.03019 0.03884 = 0.05048 -0.00092 -0.00104 -0.00489 C00O 1 0.411076 0.291099 0.349273 11.00000 0.03255 0.05097 = 0.05223 -0.01525 0.00903 -0.00486 AFIX 43 H00O 2 0.459528 0.273291 0.325000 11.00000 -1.20000 AFIX 0 C00P 1 0.888103 0.286693 0.489170 11.00000 0.03236 0.05540 = 0.04483 0.01895 -0.00216 0.00313 AFIX 43 H00P 2 0.897723 0.256447 0.521371 11.00000 -1.20000 AFIX 0 C00Q 1 0.798392 0.304814 0.472551 11.00000 0.02766 0.05195 = 0.04487 0.01671 0.00266 -0.00109 AFIX 43 H00Q 2 0.746902 0.286289 0.493425 11.00000 -1.20000 AFIX 0 C00R 1 0.717003 0.419426 0.279885 11.00000 0.03844 0.06425 = 0.04050 0.01085 0.00157 -0.00040 C00S 1 0.417911 0.496937 0.352458 11.00000 0.04759 0.04395 = 0.05256 -0.00696 -0.01660 0.00926 AFIX 43 H00S 2 0.406777 0.463196 0.323688 11.00000 -1.20000 AFIX 0 C00T 1 0.542649 0.399250 0.264658 11.00000 0.04105 0.07540 = 0.03554 -0.00578 -0.00023 0.00699 C00U 1 0.654000 0.299702 0.300021 11.00000 0.05001 0.05374 = 0.04216 -0.00049 0.01054 0.00216 C00V 1 0.322924 0.265054 0.344936 11.00000 0.03695 0.05698 = 0.05856 -0.02144 0.00666 -0.01144 AFIX 43 H00V 2 0.310809 0.230176 0.317555 11.00000 -1.20000 AFIX 0 C00W 1 0.448820 0.595804 0.435101 11.00000 0.07078 0.04101 = 0.04667 -0.00823 0.00381 0.00689 AFIX 43 H00W 2 0.459985 0.630137 0.463248 11.00000 -1.20000 AFIX 0 C00X 1 0.771002 0.501288 0.459833 11.00000 0.03797 0.05467 = 0.06070 -0.01449 -0.00561 -0.00128 AFIX 43 H00X 2 0.771183 0.467893 0.489856 11.00000 -1.20000 AFIX 0 C00Y 1 0.714748 0.544403 0.365134 11.00000 0.06554 0.04204 = 0.06850 0.01037 0.00123 -0.01450 AFIX 43 H00Y 2 0.676813 0.541142 0.329802 11.00000 -1.20000 AFIX 0 C00Z 1 0.372354 0.598235 0.397360 11.00000 0.07585 0.04684 = 0.06773 -0.00244 -0.00678 0.02600 AFIX 43 H00Z 2 0.330265 0.633824 0.399909 11.00000 -1.20000 AFIX 0 C010 1 0.357173 0.549188 0.356140 11.00000 0.06240 0.05557 = 0.07026 -0.00697 -0.02381 0.02489 AFIX 43 H010 2 0.304666 0.551024 0.329920 11.00000 -1.20000 AFIX 0 C011 1 0.771255 0.598973 0.374443 11.00000 0.09537 0.04808 = 0.11329 0.00686 0.02032 -0.02776 AFIX 43 H011 2 0.771665 0.632864 0.344911 11.00000 -1.20000 AFIX 0 C012 1 0.826401 0.555913 0.467416 11.00000 0.04378 0.07078 = 0.10233 -0.04025 -0.00631 -0.00910 AFIX 43 H012 2 0.865155 0.559680 0.502320 11.00000 -1.20000 AFIX 0 C013 1 0.825294 0.604493 0.424584 11.00000 0.06678 0.06234 = 0.13418 -0.02889 0.01193 -0.03224 AFIX 43 H013 2 0.862661 0.642222 0.430139 11.00000 -1.20000 AFIX 0 O014 4 0.531792 0.642242 0.218675 11.00000 0.19614 0.10533 = 0.17285 0.05285 0.05749 0.03984 O015 4 0.622376 0.556492 0.222820 11.00000 0.18924 0.20739 = 0.12569 0.01388 -0.01482 0.07544 C016 1 0.574987 0.592373 0.193990 11.00000 0.10371 0.13258 = 0.14210 0.03122 -0.01720 0.01834 C017 1 0.551278 0.711609 0.307938 11.00000 0.17320 0.16960 = 0.11319 0.05321 0.03201 0.02412 PART 2 AFIX 137 H01D 2 0.589059 0.744036 0.286415 10.50000 -1.50000 H01E 2 0.569335 0.710474 0.351020 10.50000 -1.50000 H01F 2 0.485442 0.723367 0.304631 10.50000 -1.50000 AFIX 137 PART 0 PART 1 H01A 2 0.618738 0.705522 0.310465 10.50000 -1.50000 H01B 2 0.526276 0.719713 0.348816 10.50000 -1.50000 H01C 2 0.537489 0.748939 0.281545 10.50000 -1.50000 AFIX 0 PART 0 C018 1 0.568141 0.588063 0.127053 11.00000 0.18089 0.24416 = 0.14108 -0.01479 -0.07541 0.00591 AFIX 137 H01G 2 0.505760 0.601358 0.114093 11.00000 -1.50000 H01H 2 0.579680 0.543045 0.114123 11.00000 -1.50000 H01I 2 0.614429 0.616921 0.108432 11.00000 -1.50000 AFIX 0 PART 2 C1 1 0.566246 0.647168 0.280618 10.50000 0.32809 0.12220 = 0.09808 0.07176 0.14013 0.11407 AFIX 23 H1A 2 0.534913 0.613889 0.306054 10.50000 -1.20000 H1B 2 0.633648 0.637421 0.280779 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C2 1 0.507215 0.651132 0.281792 10.50000 0.29630 0.11630 = 0.11632 0.03115 0.13143 0.09187 AFIX 23 H2A 2 0.527724 0.612661 0.305513 10.50000 -1.20000 H2B 2 0.438787 0.654453 0.285458 10.50000 -1.20000 AFIX 0 HKLF 4 REM b20250023_ez90dumo3_a.res in Pbca REM wR2 = 0.1637, GooF = S = 0.909, Restrained GooF = 0.911 for all data REM R1 = 0.0499 for 5749 Fo > 4sig(Fo) and 0.0827 for all 8521 data REM 419 parameters refined using 4 restraints END WGHT 0.0832 3.4858 REM Highest difference peak 0.519, deepest hole -0.413, 1-sigma level 0.066 Q1 1 0.5837 0.6613 0.2868 11.00000 0.05 0.52 Q2 1 0.5031 0.5767 0.1930 11.00000 0.05 0.42 Q3 1 0.5780 0.6016 0.1237 11.00000 0.05 0.40 Q4 1 0.5374 0.4020 0.3929 11.00000 0.05 0.35 Q5 1 0.5196 0.4615 0.3946 11.00000 0.05 0.33 Q6 1 0.6011 0.4405 0.4052 11.00000 0.05 0.33 Q7 1 0.6945 0.4636 0.4005 11.00000 0.05 0.32 Q8 1 0.5626 0.6397 0.2313 11.00000 0.05 0.31 Q9 1 0.6271 0.3257 0.3203 11.00000 0.05 0.31 Q10 1 0.8749 0.3595 0.3222 11.00000 0.05 0.31 Q11 1 0.4745 0.6285 0.2403 11.00000 0.05 0.30 Q12 1 0.6770 0.4034 0.4053 11.00000 0.05 0.30 Q13 1 0.5118 0.5225 0.4030 11.00000 0.05 0.29 Q14 1 0.5707 0.5649 0.0890 11.00000 0.05 0.29 Q15 1 0.6508 0.3469 0.4111 11.00000 0.05 0.28 Q16 1 0.6034 0.4205 0.3197 11.00000 0.05 0.28 Q17 1 0.5656 0.3496 0.3966 11.00000 0.05 0.28 Q18 1 0.4623 0.5594 0.4385 11.00000 0.05 0.28 Q19 1 0.6581 0.4214 0.3138 11.00000 0.05 0.28 Q20 1 0.4725 0.3536 0.3887 11.00000 0.05 0.27 Q21 1 0.6577 0.3399 0.3154 11.00000 0.05 0.27 Q22 1 0.6921 0.3819 0.3194 11.00000 0.05 0.27 Q23 1 0.7346 0.5758 0.3757 11.00000 0.05 0.27 Q24 1 0.4592 0.4971 0.3774 11.00000 0.05 0.27 Q25 1 0.5559 0.3531 0.4093 11.00000 0.05 0.27 Q26 1 0.9574 0.3384 0.4388 11.00000 0.05 0.26 Q27 1 0.8438 0.2987 0.4805 11.00000 0.05 0.26 Q28 1 0.6087 0.5011 0.1248 11.00000 0.05 0.25 Q29 1 0.7343 0.3564 0.4190 11.00000 0.05 0.25 Q30 1 0.9254 0.2928 0.4686 11.00000 0.05 0.25 ; _shelx_res_checksum 52437 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 Fe01 Fe 0.62569(2) 0.38212(2) 0.32352(2) 0.03211(11) Uani 1 1 d . . . . . O002 O 0.60005(11) 0.27057(8) 0.43305(8) 0.0399(4) Uani 1 1 d . . . . . O003 O 1.05329(11) 0.29685(10) 0.47135(8) 0.0503(5) Uani 1 1 d . . . . . H003 H 1.055677 0.277530 0.505094 0.076 Uiso 1 1 calc R U . . . O004 O 0.16619(12) 0.26260(11) 0.37489(10) 0.0597(5) Uani 1 1 d . . . . . H004 H 0.133491 0.272624 0.405212 0.089 Uiso 1 1 calc R U . . . C005 C 0.55718(14) 0.43552(11) 0.39161(9) 0.0313(4) Uani 1 1 d . . . . . C006 C 0.52693(14) 0.36851(10) 0.39341(10) 0.0302(4) Uani 1 1 d . . . . . O007 O 0.77445(14) 0.44190(14) 0.25152(11) 0.0759(7) Uani 1 1 d . . . . . O008 O 0.67337(19) 0.24819(12) 0.28707(11) 0.0772(7) Uani 1 1 d . . . . . C009 C 0.43085(14) 0.34269(10) 0.38821(10) 0.0314(4) Uani 1 1 d . . . . . O00A O 0.49031(16) 0.40883(17) 0.22739(10) 0.0864(8) Uani 1 1 d . . . . . C00B C 0.60384(14) 0.32865(11) 0.41706(9) 0.0312(4) Uani 1 1 d . . . . . C00C C 0.96288(15) 0.31299(12) 0.45853(11) 0.0387(5) Uani 1 1 d . . . . . C00D C 0.49502(15) 0.49347(11) 0.39052(10) 0.0344(5) Uani 1 1 d . . . . . C00E C 0.65563(14) 0.43621(11) 0.40201(10) 0.0321(4) Uani 1 1 d . . . . . C00F C 0.68699(14) 0.37043(11) 0.41142(10) 0.0317(4) Uani 1 1 d . . . . . C00G C 0.78263(14) 0.34948(11) 0.42602(10) 0.0339(5) Uani 1 1 d . . . . . C00H C 0.85969(16) 0.37536(13) 0.39609(12) 0.0419(6) Uani 1 1 d . . . . . H00H H 0.850563 0.405788 0.363976 0.050 Uiso 1 1 calc R U . . . C00I C 0.25243(16) 0.29006(12) 0.38069(12) 0.0419(5) Uani 1 1 d . . . . . C00J C 0.94865(16) 0.35780(14) 0.41206(12) 0.0457(6) Uani 1 1 d . . . . . H00J H 1.000278 0.376314 0.391324 0.055 Uiso 1 1 calc R U . . . C00K C 0.50921(17) 0.54368(12) 0.43215(11) 0.0409(5) Uani 1 1 d . . . . . H00K H 0.561142 0.542045 0.458873 0.049 Uiso 1 1 calc R U . . . C00L C 0.35925(15) 0.36688(12) 0.42400(12) 0.0394(5) Uani 1 1 d . . . . . H00L H 0.370985 0.401897 0.451299 0.047 Uiso 1 1 calc R U . . . C00M C 0.27051(16) 0.34040(13) 0.42034(12) 0.0444(6) Uani 1 1 d . . . . . H00M H 0.222156 0.357162 0.445341 0.053 Uiso 1 1 calc R U . . . C00N C 0.71512(15) 0.49517(12) 0.40841(12) 0.0398(5) Uani 1 1 d . . . . . C00O C 0.41108(17) 0.29110(13) 0.34927(12) 0.0452(6) Uani 1 1 d . . . . . H00O H 0.459528 0.273291 0.325000 0.054 Uiso 1 1 calc R U . . . C00P C 0.88810(16) 0.28669(13) 0.48917(12) 0.0442(6) Uani 1 1 d . . . . . H00P H 0.897723 0.256447 0.521371 0.053 Uiso 1 1 calc R U . . . C00Q C 0.79839(15) 0.30481(12) 0.47255(11) 0.0415(5) Uani 1 1 d . . . . . H00Q H 0.746902 0.286289 0.493425 0.050 Uiso 1 1 calc R U . . . C00R C 0.71700(17) 0.41943(15) 0.27989(12) 0.0477(6) Uani 1 1 d . . . . . C00S C 0.41791(18) 0.49694(13) 0.35246(13) 0.0480(6) Uani 1 1 d . . . . . H00S H 0.406777 0.463196 0.323688 0.058 Uiso 1 1 calc R U . . . C00T C 0.54265(18) 0.39925(16) 0.26466(12) 0.0507(6) Uani 1 1 d . . . . . C00U C 0.65400(19) 0.29970(15) 0.30002(12) 0.0486(6) Uani 1 1 d . . . . . C00V C 0.32292(17) 0.26505(14) 0.34494(14) 0.0508(7) Uani 1 1 d . . . . . H00V H 0.310809 0.230176 0.317555 0.061 Uiso 1 1 calc R U . . . C00W C 0.4488(2) 0.59580(14) 0.43510(13) 0.0528(7) Uani 1 1 d . . . . . H00W H 0.459985 0.630137 0.463248 0.063 Uiso 1 1 calc R U . . . C00X C 0.77100(17) 0.50129(14) 0.45983(14) 0.0511(6) Uani 1 1 d . . . . . H00X H 0.771183 0.467893 0.489856 0.061 Uiso 1 1 calc R U . . . C00Y C 0.7147(2) 0.54440(14) 0.36513(15) 0.0587(7) Uani 1 1 d . . . . . H00Y H 0.676813 0.541142 0.329802 0.070 Uiso 1 1 calc R U . . . C00Z C 0.3724(2) 0.59823(16) 0.39736(16) 0.0635(8) Uani 1 1 d . . . . . H00Z H 0.330265 0.633824 0.399909 0.076 Uiso 1 1 calc R U . . . C010 C 0.3572(2) 0.54919(15) 0.35614(16) 0.0627(8) Uani 1 1 d . . . . . H010 H 0.304666 0.551024 0.329920 0.075 Uiso 1 1 calc R U . . . C011 C 0.7713(3) 0.59897(17) 0.3744(2) 0.0856(12) Uani 1 1 d . . . . . H011 H 0.771665 0.632864 0.344911 0.103 Uiso 1 1 calc R U . . . C012 C 0.8264(2) 0.55591(18) 0.46742(19) 0.0723(10) Uani 1 1 d . . . . . H012 H 0.865155 0.559680 0.502320 0.087 Uiso 1 1 calc R U . . . C013 C 0.8253(3) 0.60449(19) 0.4246(2) 0.0878(13) Uani 1 1 d . . . . . H013 H 0.862661 0.642222 0.430139 0.105 Uiso 1 1 calc R U . . . O014 O 0.5318(4) 0.6422(2) 0.2187(2) 0.158(2) Uani 1 1 d D . . . . O015 O 0.6224(4) 0.5565(3) 0.2228(2) 0.174(2) Uani 1 1 d . . . . . C016 C 0.5750(4) 0.5924(4) 0.1940(3) 0.126(2) Uani 1 1 d . . . . . C017 C 0.5513(5) 0.7116(4) 0.3079(3) 0.152(3) Uani 1 1 d D . . . . H01D H 0.589059 0.744036 0.286415 0.228 Uiso 0.5 1 calc R U P A 2 H01E H 0.569335 0.710474 0.351020 0.228 Uiso 0.5 1 calc R U P A 2 H01F H 0.485442 0.723367 0.304631 0.228 Uiso 0.5 1 calc R U P A 2 H01A H 0.618738 0.705522 0.310465 0.228 Uiso 0.5 1 calc R U P B 1 H01B H 0.526276 0.719713 0.348816 0.228 Uiso 0.5 1 calc R U P B 1 H01C H 0.537489 0.748939 0.281545 0.228 Uiso 0.5 1 calc R U P B 1 C018 C 0.5681(6) 0.5881(5) 0.1271(4) 0.189(3) Uani 1 1 d . . . . . H01G H 0.505760 0.601358 0.114093 0.283 Uiso 1 1 calc R U . . . H01H H 0.579680 0.543045 0.114123 0.283 Uiso 1 1 calc R U . . . H01I H 0.614429 0.616921 0.108432 0.283 Uiso 1 1 calc R U . . . C1 C 0.5662(10) 0.6472(5) 0.2806(3) 0.183(10) Uani 0.5 1 d D . P C 2 H1A H 0.534913 0.613889 0.306054 0.219 Uiso 0.5 1 calc R U P C 2 H1B H 0.633648 0.637421 0.280779 0.219 Uiso 0.5 1 calc R U P C 2 C2 C 0.5072(11) 0.6511(6) 0.2818(4) 0.176(9) Uani 0.5 1 d D . P C 1 H2A H 0.527724 0.612661 0.305513 0.212 Uiso 0.5 1 calc R U P C 1 H2B H 0.438787 0.654453 0.285458 0.212 Uiso 0.5 1 calc R U P C 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 Fe01 0.02705(17) 0.0402(2) 0.02912(17) 0.00287(12) 0.00105(11) -0.00033(12) O002 0.0344(8) 0.0358(8) 0.0495(10) 0.0095(7) 0.0079(7) 0.0009(7) O003 0.0259(7) 0.0744(13) 0.0507(10) 0.0221(9) -0.0034(7) 0.0038(8) O004 0.0303(9) 0.0687(13) 0.0799(15) -0.0155(11) 0.0059(9) -0.0148(9) C005 0.0299(10) 0.0343(11) 0.0297(10) 0.0021(8) -0.0019(8) 0.0010(8) C006 0.0252(9) 0.0352(11) 0.0302(10) -0.0004(8) 0.0014(8) 0.0004(8) O007 0.0519(12) 0.1106(19) 0.0652(13) 0.0315(13) 0.0185(10) -0.0110(12) O008 0.1016(19) 0.0583(14) 0.0718(15) -0.0106(11) 0.0201(13) 0.0187(13) C009 0.0240(9) 0.0326(11) 0.0375(11) -0.0007(8) 0.0007(8) -0.0004(8) O00A 0.0623(13) 0.152(3) 0.0446(12) -0.0133(14) -0.0216(10) 0.0272(15) C00B 0.0286(10) 0.0353(11) 0.0297(10) 0.0025(8) 0.0054(8) 0.0014(8) C00C 0.0256(10) 0.0490(14) 0.0416(12) 0.0078(10) -0.0027(9) 0.0021(9) C00D 0.0343(10) 0.0314(11) 0.0376(11) 0.0021(9) -0.0017(9) 0.0016(8) C00E 0.0293(10) 0.0362(11) 0.0307(10) 0.0035(8) -0.0029(8) -0.0039(8) C00F 0.0267(10) 0.0375(11) 0.0309(10) 0.0063(8) 0.0004(8) -0.0006(8) C00G 0.0258(10) 0.0415(12) 0.0345(11) 0.0063(9) 0.0006(8) 0.0010(9) C00H 0.0305(11) 0.0550(15) 0.0402(12) 0.0188(11) -0.0003(9) 0.0005(10) C00I 0.0268(10) 0.0431(13) 0.0559(15) -0.0005(11) 0.0003(10) -0.0041(9) C00J 0.0269(11) 0.0647(16) 0.0454(13) 0.0166(12) 0.0035(10) -0.0027(11) C00K 0.0454(13) 0.0403(12) 0.0370(12) -0.0032(10) -0.0020(10) -0.0010(10) C00L 0.0313(11) 0.0407(12) 0.0462(13) -0.0105(10) 0.0017(9) -0.0020(9) C00M 0.0275(11) 0.0493(14) 0.0563(15) -0.0078(12) 0.0070(10) 0.0033(10) C00N 0.0302(11) 0.0388(12) 0.0505(13) -0.0009(10) -0.0010(9) -0.0049(9) C00O 0.0325(11) 0.0510(15) 0.0522(14) -0.0152(12) 0.0090(11) -0.0049(10) C00P 0.0324(11) 0.0554(15) 0.0448(13) 0.0189(11) -0.0022(10) 0.0031(10) C00Q 0.0277(10) 0.0520(14) 0.0449(13) 0.0167(11) 0.0027(9) -0.0011(10) C00R 0.0384(12) 0.0642(17) 0.0405(13) 0.0108(12) 0.0016(10) -0.0004(12) C00S 0.0476(14) 0.0440(14) 0.0526(15) -0.0070(11) -0.0166(12) 0.0093(11) C00T 0.0410(13) 0.0754(19) 0.0355(13) -0.0058(12) -0.0002(11) 0.0070(13) C00U 0.0500(14) 0.0537(16) 0.0422(13) -0.0005(12) 0.0105(11) 0.0022(12) C00V 0.0370(12) 0.0570(16) 0.0586(16) -0.0214(13) 0.0067(11) -0.0114(11) C00W 0.0708(18) 0.0410(14) 0.0467(14) -0.0082(11) 0.0038(13) 0.0069(13) C00X 0.0380(13) 0.0547(16) 0.0607(16) -0.0145(13) -0.0056(11) -0.0013(11) C00Y 0.0655(18) 0.0420(15) 0.0685(19) 0.0104(13) 0.0012(15) -0.0145(13) C00Z 0.076(2) 0.0468(16) 0.068(2) -0.0024(14) -0.0068(16) 0.0260(15) C010 0.0624(17) 0.0556(17) 0.070(2) -0.0070(15) -0.0238(15) 0.0249(14) C011 0.095(3) 0.0481(19) 0.113(3) 0.007(2) 0.020(3) -0.0278(19) C012 0.0438(15) 0.071(2) 0.102(3) -0.040(2) -0.0063(16) -0.0091(15) C013 0.067(2) 0.062(2) 0.134(4) -0.029(2) 0.012(2) -0.0322(18) O014 0.196(5) 0.105(3) 0.173(5) 0.053(3) 0.057(4) 0.040(3) O015 0.189(5) 0.207(5) 0.126(4) 0.014(4) -0.015(3) 0.075(4) C016 0.104(4) 0.133(5) 0.142(5) 0.031(4) -0.017(4) 0.018(4) C017 0.173(7) 0.170(7) 0.113(5) 0.053(5) 0.032(5) 0.024(6) C018 0.181(7) 0.244(9) 0.141(6) -0.015(6) -0.075(6) 0.006(7) C1 0.33(2) 0.122(10) 0.098(9) 0.072(7) 0.140(13) 0.114(13) C2 0.30(2) 0.116(11) 0.116(10) 0.031(8) 0.131(13) 0.092(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' 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 0 -3 1 0.0742 1 0 0 0.1810 0 3 -1 0.0143 -5 1 0 0.1618 5 -1 1 0.1809 0 0 -1 0.0133 0 0 1 0.0343 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 C005 Fe01 C006 40.10(8) . . ? C005 Fe01 C00B 63.83(8) . . ? C005 Fe01 C00F 67.04(8) . . ? C006 Fe01 C00B 38.06(7) . . ? C006 Fe01 C00F 66.85(8) . . ? C00E Fe01 C005 40.05(8) . . ? C00E Fe01 C006 67.11(8) . . ? C00E Fe01 C00B 63.68(8) . . ? C00E Fe01 C00F 39.77(8) . . ? C00F Fe01 C00B 38.11(8) . . ? C00R Fe01 C005 120.02(11) . . ? C00R Fe01 C006 159.45(11) . . ? C00R Fe01 C00B 139.69(10) . . ? C00R Fe01 C00E 93.54(11) . . ? C00R Fe01 C00F 103.11(10) . . ? C00R Fe01 C00U 94.67(13) . . ? C00T Fe01 C005 95.57(10) . . ? C00T Fe01 C006 95.75(10) . . ? C00T Fe01 C00B 129.15(11) . . ? C00T Fe01 C00E 128.70(11) . . ? C00T Fe01 C00F 161.39(10) . . ? C00T Fe01 C00R 91.16(12) . . ? C00T Fe01 C00U 97.33(13) . . ? C00U Fe01 C005 142.61(10) . . ? C00U Fe01 C006 103.57(10) . . ? C00U Fe01 C00B 80.96(10) . . ? C00U Fe01 C00E 132.98(11) . . ? C00U Fe01 C00F 93.39(11) . . ? C00C O003 H003 109.5 . . ? C00I O004 H004 109.5 . . ? C006 C005 Fe01 70.34(12) . . ? C006 C005 C00D 125.49(19) . . ? C00D C005 Fe01 133.49(15) . . ? C00E C005 Fe01 69.78(12) . . ? C00E C005 C006 107.63(18) . . ? C00E C005 C00D 126.0(2) . . ? C005 C006 Fe01 69.55(12) . . ? C005 C006 C009 128.22(19) . . ? C005 C006 C00B 108.22(17) . . ? C009 C006 Fe01 128.23(15) . . ? C00B C006 Fe01 79.80(12) . . ? C00B C006 C009 121.96(19) . . ? C00L C009 C006 121.4(2) . . ? C00L C009 C00O 117.9(2) . . ? C00O C009 C006 120.63(19) . . ? O002 C00B Fe01 134.44(16) . . ? O002 C00B C006 126.8(2) . . ? O002 C00B C00F 128.0(2) . . ? C006 C00B Fe01 62.14(11) . . ? C006 C00B C00F 104.91(18) . . ? C00F C00B Fe01 63.07(11) . . ? O003 C00C C00J 116.8(2) . . ? O003 C00C C00P 123.1(2) . . ? C00P C00C C00J 120.1(2) . . ? C00K C00D C005 119.5(2) . . ? C00S C00D C005 122.0(2) . . ? C00S C00D C00K 118.2(2) . . ? C005 C00E Fe01 70.17(12) . . ? C005 C00E C00F 108.86(18) . . ? C005 C00E C00N 126.2(2) . . ? C00F C00E Fe01 71.64(12) . . ? C00F C00E C00N 124.66(19) . . ? C00N C00E Fe01 128.83(16) . . ? C00B C00F Fe01 78.82(12) . . ? C00B C00F C00G 124.60(19) . . ? C00E C00F Fe01 68.60(12) . . ? C00E C00F C00B 107.60(17) . . ? C00E C00F C00G 126.63(19) . . ? C00G C00F Fe01 127.87(15) . . ? C00H C00G C00F 121.9(2) . . ? C00Q C00G C00F 120.20(19) . . ? C00Q C00G C00H 117.8(2) . . ? C00G C00H H00H 119.3 . . ? C00J C00H C00G 121.4(2) . . ? C00J C00H H00H 119.3 . . ? O004 C00I C00M 122.7(2) . . ? O004 C00I C00V 117.4(2) . . ? C00M C00I C00V 119.9(2) . . ? C00C C00J H00J 120.1 . . ? C00H C00J C00C 119.9(2) . . ? C00H C00J H00J 120.1 . . ? C00D C00K H00K 119.6 . . ? C00W C00K C00D 120.8(2) . . ? C00W C00K H00K 119.6 . . ? C009 C00L H00L 119.7 . . ? C00M C00L C009 120.7(2) . . ? C00M C00L H00L 119.7 . . ? C00I C00M C00L 120.3(2) . . ? C00I C00M H00M 119.9 . . ? C00L C00M H00M 119.9 . . ? C00X C00N C00E 118.8(2) . . ? C00Y C00N C00E 121.7(2) . . ? C00Y C00N C00X 119.5(2) . . ? C009 C00O H00O 119.1 . . ? C00V C00O C009 121.7(2) . . ? C00V C00O H00O 119.1 . . ? C00C C00P H00P 120.3 . . ? C00C C00P C00Q 119.5(2) . . ? C00Q C00P H00P 120.3 . . ? C00G C00Q C00P 121.3(2) . . ? C00G C00Q H00Q 119.3 . . ? C00P C00Q H00Q 119.3 . . ? O007 C00R Fe01 178.6(3) . . ? C00D C00S H00S 119.7 . . ? C00D C00S C010 120.5(2) . . ? C010 C00S H00S 119.7 . . ? O00A C00T Fe01 178.7(3) . . ? O008 C00U Fe01 177.7(3) . . ? C00I C00V C00O 119.5(2) . . ? C00I C00V H00V 120.3 . . ? C00O C00V H00V 120.3 . . ? C00K C00W H00W 119.9 . . ? C00Z C00W C00K 120.2(3) . . ? C00Z C00W H00W 119.9 . . ? C00N C00X H00X 119.9 . . ? C012 C00X C00N 120.2(3) . . ? C012 C00X H00X 119.9 . . ? C00N C00Y H00Y 120.6 . . ? C00N C00Y C011 118.8(3) . . ? C011 C00Y H00Y 120.6 . . ? C00W C00Z H00Z 120.1 . . ? C010 C00Z C00W 119.8(3) . . ? C010 C00Z H00Z 120.1 . . ? C00S C010 H010 119.8 . . ? C00Z C010 C00S 120.4(3) . . ? C00Z C010 H010 119.8 . . ? C00Y C011 H011 119.3 . . ? C013 C011 C00Y 121.4(4) . . ? C013 C011 H011 119.3 . . ? C00X C012 H012 120.0 . . ? C013 C012 C00X 120.0(3) . . ? C013 C012 H012 120.0 . . ? C011 C013 C012 120.3(3) . . ? C011 C013 H013 119.9 . . ? C012 C013 H013 119.9 . . ? C016 O014 C1 106.2(6) . . ? C016 O014 C2 127.6(8) . . ? O014 C016 C018 115.2(6) . . ? O015 C016 O014 122.4(7) . . ? O015 C016 C018 122.2(8) . . ? H01D C017 H01E 109.5 . . ? H01D C017 H01F 109.5 . . ? H01E C017 H01F 109.5 . . ? H01A C017 H01B 109.4 . . ? H01A C017 H01C 109.5 . . ? H01B C017 H01C 109.5 . . ? C1 C017 H01D 109.5 . . ? C1 C017 H01E 109.5 . . ? C1 C017 H01F 109.5 . . ? C2 C017 H01A 109.4 . . ? C2 C017 H01B 109.6 . . ? C2 C017 H01C 109.4 . . ? C016 C018 H01G 109.5 . . ? C016 C018 H01H 109.5 . . ? C016 C018 H01I 109.5 . . ? H01G C018 H01H 109.5 . . ? H01G C018 H01I 109.5 . . ? H01H C018 H01I 109.5 . . ? O014 C1 H1A 108.9 . . ? O014 C1 H1B 108.9 . . ? C017 C1 O014 113.3(7) . . ? C017 C1 H1A 108.9 . . ? C017 C1 H1B 108.9 . . ? H1A C1 H1B 107.7 . . ? O014 C2 C017 111.5(8) . . ? O014 C2 H2A 109.4 . . ? O014 C2 H2B 109.3 . . ? C017 C2 H2A 109.4 . . ? C017 C2 H2B 109.3 . . ? H2A C2 H2B 108.0 . . ? 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 Fe01 C005 2.098(2) . ? Fe01 C006 2.108(2) . ? Fe01 C00B 2.347(2) . ? Fe01 C00E 2.092(2) . ? Fe01 C00F 2.133(2) . ? Fe01 C00R 1.796(3) . ? Fe01 C00T 1.793(3) . ? Fe01 C00U 1.813(3) . ? O002 C00B 1.243(3) . ? O003 H003 0.8400 . ? O003 C00C 1.371(3) . ? O004 H004 0.8400 . ? O004 C00I 1.368(3) . ? C005 C006 1.442(3) . ? C005 C00D 1.487(3) . ? C005 C00E 1.435(3) . ? C006 C009 1.485(3) . ? C006 C00B 1.470(3) . ? O007 C00R 1.132(3) . ? O008 C00U 1.129(4) . ? C009 C00L 1.387(3) . ? C009 C00O 1.389(3) . ? O00A C00T 1.128(3) . ? C00B C00F 1.477(3) . ? C00C C00J 1.387(3) . ? C00C C00P 1.378(3) . ? C00D C00K 1.391(3) . ? C00D C00S 1.390(3) . ? C00E C00F 1.438(3) . ? C00E C00N 1.488(3) . ? C00F C00G 1.477(3) . ? C00G C00H 1.393(3) . ? C00G C00Q 1.390(3) . ? C00H H00H 0.9500 . ? C00H C00J 1.375(3) . ? C00I C00M 1.375(4) . ? C00I C00V 1.381(4) . ? C00J H00J 0.9500 . ? C00K H00K 0.9500 . ? C00K C00W 1.379(4) . ? C00L H00L 0.9500 . ? C00L C00M 1.389(3) . ? C00M H00M 0.9500 . ? C00N C00X 1.390(4) . ? C00N C00Y 1.386(4) . ? C00O H00O 0.9500 . ? C00O C00V 1.379(3) . ? C00P H00P 0.9500 . ? C00P C00Q 1.392(3) . ? C00Q H00Q 0.9500 . ? C00S H00S 0.9500 . ? C00S C010 1.385(4) . ? C00V H00V 0.9500 . ? C00W H00W 0.9500 . ? C00W C00Z 1.377(4) . ? C00X H00X 0.9500 . ? C00X C012 1.385(4) . ? C00Y H00Y 0.9500 . ? C00Y C011 1.398(4) . ? C00Z H00Z 0.9500 . ? C00Z C010 1.370(5) . ? C010 H010 0.9500 . ? C011 H011 0.9500 . ? C011 C013 1.351(6) . ? C012 H012 0.9500 . ? C012 C013 1.369(6) . ? C013 H013 0.9500 . ? O014 C016 1.313(8) . ? O014 C1 1.449(5) . ? O014 C2 1.440(5) . ? O015 C016 1.186(7) . ? C016 C018 1.474(9) . ? C017 H01D 0.9800 . ? C017 H01E 0.9800 . ? C017 H01F 0.9800 . ? C017 H01A 0.9800 . ? C017 H01B 0.9800 . ? C017 H01C 0.9800 . ? C017 C1 1.467(8) . ? C017 C2 1.506(9) . ? C018 H01G 0.9800 . ? C018 H01H 0.9800 . ? C018 H01I 0.9800 . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Fe01 C005 C006 C009 -123.2(2) . . . . ? Fe01 C005 C006 C00B 71.24(14) . . . . ? Fe01 C005 C00D C00K -134.9(2) . . . . ? Fe01 C005 C00D C00S 50.6(3) . . . . ? Fe01 C005 C00E C00F -61.51(15) . . . . ? Fe01 C005 C00E C00N 124.2(2) . . . . ? Fe01 C006 C009 C00L -144.0(2) . . . . ? Fe01 C006 C009 C00O 39.3(3) . . . . ? Fe01 C006 C00B O002 -126.4(2) . . . . ? Fe01 C006 C00B C00F 47.86(14) . . . . ? Fe01 C00B C00F C00E 63.06(14) . . . . ? Fe01 C00B C00F C00G -128.6(2) . . . . ? Fe01 C00E C00F C00B -69.95(15) . . . . ? Fe01 C00E C00F C00G 122.0(2) . . . . ? Fe01 C00E C00N C00X -141.1(2) . . . . ? Fe01 C00E C00N C00Y 40.1(3) . . . . ? Fe01 C00F C00G C00H 46.2(3) . . . . ? Fe01 C00F C00G C00Q -136.6(2) . . . . ? O002 C00B C00F Fe01 126.8(2) . . . . ? O002 C00B C00F C00E -170.1(2) . . . . ? O002 C00B C00F C00G -1.8(4) . . . . ? O003 C00C C00J C00H 178.9(3) . . . . ? O003 C00C C00P C00Q -178.8(2) . . . . ? O004 C00I C00M C00L -179.4(3) . . . . ? O004 C00I C00V C00O -179.9(3) . . . . ? C005 C006 C009 C00L -50.9(3) . . . . ? C005 C006 C009 C00O 132.4(3) . . . . ? C005 C006 C00B Fe01 -64.35(14) . . . . ? C005 C006 C00B O002 169.2(2) . . . . ? C005 C006 C00B C00F -16.5(2) . . . . ? C005 C00D C00K C00W -175.4(2) . . . . ? C005 C00D C00S C010 174.6(3) . . . . ? C005 C00E C00F Fe01 60.59(15) . . . . ? C005 C00E C00F C00B -9.4(2) . . . . ? C005 C00E C00F C00G -177.4(2) . . . . ? C005 C00E C00N C00X 126.0(3) . . . . ? C005 C00E C00N C00Y -52.7(4) . . . . ? C006 C005 C00D C00K 129.0(2) . . . . ? C006 C005 C00D C00S -45.6(3) . . . . ? C006 C005 C00E Fe01 60.45(14) . . . . ? C006 C005 C00E C00F -1.1(2) . . . . ? C006 C005 C00E C00N -175.4(2) . . . . ? C006 C009 C00L C00M -177.4(2) . . . . ? C006 C009 C00O C00V 178.1(3) . . . . ? C006 C00B C00F Fe01 -47.33(14) . . . . ? C006 C00B C00F C00E 15.7(2) . . . . ? C006 C00B C00F C00G -175.9(2) . . . . ? C009 C006 C00B Fe01 129.0(2) . . . . ? C009 C006 C00B O002 2.6(3) . . . . ? C009 C006 C00B C00F 176.82(19) . . . . ? C009 C00L C00M C00I -0.5(4) . . . . ? C009 C00O C00V C00I -0.9(4) . . . . ? C00B C006 C009 C00L 113.0(3) . . . . ? C00B C006 C009 C00O -63.8(3) . . . . ? C00B C00F C00G C00H 150.0(2) . . . . ? C00B C00F C00G C00Q -32.9(3) . . . . ? C00C C00P C00Q C00G -0.7(4) . . . . ? C00D C005 C006 Fe01 130.0(2) . . . . ? C00D C005 C006 C009 6.8(4) . . . . ? C00D C005 C006 C00B -158.8(2) . . . . ? C00D C005 C00E Fe01 -129.7(2) . . . . ? C00D C005 C00E C00F 168.8(2) . . . . ? C00D C005 C00E C00N -5.5(4) . . . . ? C00D C00K C00W C00Z 1.1(4) . . . . ? C00D C00S C010 C00Z 0.1(5) . . . . ? C00E C005 C006 Fe01 -60.09(14) . . . . ? C00E C005 C006 C009 176.7(2) . . . . ? C00E C005 C006 C00B 11.1(2) . . . . ? C00E C005 C00D C00K -39.1(3) . . . . ? C00E C005 C00D C00S 146.4(2) . . . . ? C00E C00F C00G C00H -43.9(4) . . . . ? C00E C00F C00G C00Q 133.2(3) . . . . ? C00E C00N C00X C012 -179.3(2) . . . . ? C00E C00N C00Y C011 179.0(3) . . . . ? C00F C00E C00N C00X -47.4(3) . . . . ? C00F C00E C00N C00Y 133.8(3) . . . . ? C00F C00G C00H C00J 176.8(2) . . . . ? C00F C00G C00Q C00P -176.8(2) . . . . ? C00G C00H C00J C00C 0.6(4) . . . . ? C00H C00G C00Q C00P 0.4(4) . . . . ? C00J C00C C00P C00Q 0.9(4) . . . . ? C00K C00D C00S C010 0.0(4) . . . . ? C00K C00W C00Z C010 -1.0(5) . . . . ? C00L C009 C00O C00V 1.3(4) . . . . ? C00M C00I C00V C00O -0.2(4) . . . . ? C00N C00E C00F Fe01 -125.0(2) . . . . ? C00N C00E C00F C00B 165.1(2) . . . . ? C00N C00E C00F C00G -3.0(4) . . . . ? C00N C00X C012 C013 0.9(5) . . . . ? C00N C00Y C011 C013 -0.3(6) . . . . ? C00O C009 C00L C00M -0.6(4) . . . . ? C00P C00C C00J C00H -0.8(4) . . . . ? C00Q C00G C00H C00J -0.4(4) . . . . ? C00S C00D C00K C00W -0.6(4) . . . . ? C00V C00I C00M C00L 0.9(4) . . . . ? C00W C00Z C010 C00S 0.4(5) . . . . ? C00X C00N C00Y C011 0.3(4) . . . . ? C00X C012 C013 C011 -0.9(6) . . . . ? C00Y C00N C00X C012 -0.5(4) . . . . ? C00Y C011 C013 C012 0.6(6) . . . . ? C016 O014 C1 C017 160.0(9) . . . . ? C016 O014 C2 C017 120.6(10) . . . . ? C1 O014 C016 O015 8.4(10) . . . . ? C1 O014 C016 C018 -165.6(8) . . . . ? C2 O014 C016 O015 -22.0(13) . . . . ? C2 O014 C016 C018 163.9(9) . . . . ?