# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Mark Murrie' _publ_contact_author_email MARKM@CHEM.GLA.AC.UK _publ_section_title ; Access to new magnetic cores in Fe(III) and Fe(III)/Cu(II) spin clusters ; loop_ _publ_author_name 'Mark Murrie' 'Euan Brechin' 'Alan Ferguson' 'Julie McGregor' 'Lynne H. Thomas' # Attachment 'Fe8Cu2.cif' data_afr2382_2 _database_code_depnum_ccdc_archive 'CCDC 738890' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? # Given Formula = C116 H134 Cu2 Fe8 N10 O48 # Found Formula = C113.50 H101 Cu2 Fe8 N10 O48 _chemical_formula_sum 'C116 H134 Cu2 Fe8 N10 O48' _chemical_formula_weight 3010.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.906(3) _cell_length_b 25.597(4) _cell_length_c 34.372(5) _cell_angle_alpha 90.00 _cell_angle_beta 102.686(6) _cell_angle_gamma 90.00 _cell_volume 13653(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 60601 _cell_measurement_theta_min 6.01 _cell_measurement_theta_max 53.06 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.434 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6008 _exptl_absorpt_coefficient_mu 1.213 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.437 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'CrystalClear 1.4.0 (Rigaku, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; 'Rigaku R-AXIS RAPID IP Image Plate diffractometer' ; _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 108288 _diffrn_reflns_av_R_equivalents 0.1058 _diffrn_reflns_av_sigmaI/netI 0.1040 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.56 _reflns_number_total 30267 _reflns_number_gt 15924 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrystalClear 1.4.0 (Rigaku, 2008)' _computing_cell_refinement 'CrystalClear 1.4.0 (Rigaku, 2008)' _computing_data_reduction 'CrystalClear 1.4.0 (Rigaku, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The structure contains a large number of independant non-hydrogen atoms. Some of the coordinated ligands are disordered and where this can be identified they are fixed to be 50:50 disordered over two sites with the thermal parameters kept isotropic. The data is not of sufficient quality to allow the occupancy factors to be refined freely. The benzene ring of one of the benzoic acid molecules shows a large degree of libration (C172-C176) and the best model obtained was with the thermal parameters kept as isotropic (PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C175, PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C176). One of the benzoic acid molecules is significantly disordered over two positions (O161, O162, O261, C161-C167, C261) and the data does not allow identification of two distint orientations of the benzene ring (PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C261--C262..1.78 Ang, PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C162--C163..1.88 Ang, PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C162 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C167). This also results in a discrepancy between the calculated and given formula weights (CHEMW03_ALERT_2_C WARNING: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.95 <> 1.01 >From the CIF: _cell_formula_units_Z 4 >From the CIF: _chemical_formula_weight 3010.27 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 113.50 1363.25 H 1.01 0.00 0.00 N 14.01 10.00 140.07 O 16.00 48.00 767.95 Fe 55.85 8.00 446.78 Cu 63.55 2.00 127.09 Calculated formula weight 2937.87) Failing to model the molecule as disordered over two positions results in unreasonable thermal ellipsoids with the orientation of the benzene ring also being unplausible. The carboxylic acid groups could be distinguished from one another, however, only 7 C atom positions could be refined for the benzene ring as the two positions for the benzene ring lie very close to one another. The only atom to be refined anisotropically in this group is the oxygen which is coordinated to the Fe atom, and this atom position is also fully occupied. All other atoms in this molecule are refined isotropically with occupancy factors of 0.5. This model is the most stable model found. There is also a large amount of disordered solvent found in this structure (PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of 515.00 A**3). The solvent has been modelled where possible and the bond lengths constrained to take standard values of 1.16 Ang for CN and 1.54 for C-C distances in the acetonitrile molecules. Hydrogen atoms have been modelled where possible and to all C atoms which are not disordered. No hydrogen atoms have been placed on solvent molecules. Hydrogen atoms have been placed on O atoms where possible using the Shelx command HFIX but again not on any atoms showing disorder. (PLAT420_ALERT_2_B D-H Without Acceptor O22 - H22, PLAT420_ALERT_2_B D-H Without Acceptor O43 - H43, PLAT420_ALERT_2_B D-H Without Acceptor O82 - H82, PLAT430_ALERT_2_B Short Inter D...A Contact O33..O81..2.76 Ang.). There is also some water solvent and the hydrogen atoms here have not been modelled (PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) O100, PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) O200). ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30267 _refine_ls_number_parameters 1552 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.1745 _refine_ls_R_factor_gt 0.1006 _refine_ls_wR_factor_ref 0.3452 _refine_ls_wR_factor_gt 0.2916 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 1.01259(7) 0.36279(4) 0.41899(3) 0.0589(3) Uani 1 1 d . . . Cu2 Cu 0.24265(8) 0.30553(5) -0.01824(3) 0.0682(3) Uani 1 1 d . . . Fe1 Fe 0.86038(7) 0.39961(4) 0.33034(3) 0.0493(3) Uani 1 1 d . . . Fe2 Fe 0.80394(7) 0.32398(4) 0.26172(3) 0.0459(3) Uani 1 1 d . . . Fe3 Fe 0.65954(7) 0.41481(4) 0.28331(3) 0.0512(3) Uani 1 1 d . . . Fe4 Fe 0.60491(7) 0.36020(4) 0.20461(3) 0.0455(3) Uani 1 1 d . . . Fe5 Fe 0.65927(7) 0.25577(4) 0.19528(3) 0.0457(3) Uani 1 1 d . . . Fe6 Fe 0.46724(7) 0.28251(4) 0.13602(3) 0.0446(3) Uani 1 1 d . . . Fe7 Fe 0.49059(7) 0.41669(4) 0.13623(3) 0.0517(3) Uani 1 1 d . . . Fe8 Fe 0.33591(7) 0.34755(4) 0.08014(3) 0.0512(3) Uani 1 1 d . . . O1 O 0.4367(3) 0.35286(18) 0.12148(15) 0.0466(12) Uani 1 1 d . . . O2 O 0.5521(3) 0.29357(18) 0.18307(14) 0.0443(11) Uani 1 1 d . . . O3 O 0.7134(3) 0.32057(17) 0.21604(14) 0.0448(11) Uani 1 1 d . . . O4 O 0.7650(3) 0.38180(18) 0.28889(14) 0.0465(12) Uani 1 1 d . . . N1 N 0.1303(6) 0.3425(4) -0.0376(3) 0.093(3) Uani 1 1 d . . . O14 O 0.2393(4) 0.3351(2) 0.03360(17) 0.0635(15) Uani 1 1 d . . . O15 O -0.0244(8) 0.3606(6) -0.0060(4) 0.171(5) Uani 1 1 d . . . H15 H -0.0554 0.3687 0.0092 0.256 Uiso 1 1 calc R . . O16 O 0.1494(13) 0.4490(8) -0.0511(6) 0.123(6) Uiso 0.5 1 d P . . O16A O 0.184(3) 0.4632(16) 0.0156(13) 0.254(17) Uiso 0.5 1 d P . . C2 C 0.1552(6) 0.3560(4) 0.0330(3) 0.076(3) Uani 1 1 d . . . H2A H 0.1583 0.3813 0.0543 0.091 Uiso 1 1 calc R . . H2B H 0.1162 0.3283 0.0367 0.091 Uiso 1 1 calc R . . C1 C 0.1228(7) 0.3822(4) -0.0074(4) 0.093(4) Uani 1 1 d . . . C3 C 0.1819(13) 0.4275(6) -0.0124(5) 0.141(6) Uani 1 1 d . . . C4 C 0.0293(10) 0.4034(7) -0.0105(6) 0.156(7) Uani 1 1 d . . . H4A H 0.0289 0.4291 0.0102 0.187 Uiso 1 1 calc R . . H4B H 0.0084 0.4199 -0.0362 0.187 Uiso 1 1 calc R . . N2 N 1.0802(5) 0.4236(3) 0.4438(2) 0.074(2) Uani 1 1 d . . . O11 O 0.9649(4) 0.4094(2) 0.37450(16) 0.0573(14) Uani 1 1 d . . . O12 O 1.0280(7) 0.5234(4) 0.4583(3) 0.123(3) Uani 1 1 d . . . H12 H 1.0031 0.4955 0.4592 0.185 Uiso 1 1 calc R . . O13 O 1.2292(7) 0.4465(5) 0.4159(4) 0.143(4) Uani 1 1 d . . . H13 H 1.2485 0.4744 0.4258 0.214 Uiso 1 1 calc R . . C14 C 1.1452(8) 0.4548(5) 0.3907(4) 0.106(4) Uani 1 1 d . . . H14A H 1.1289 0.4238 0.3746 0.127 Uiso 1 1 calc R . . H14B H 1.1487 0.4835 0.3727 0.127 Uiso 1 1 calc R . . C13 C 1.0877(8) 0.5183(4) 0.4322(4) 0.095(3) Uani 1 1 d . . . H13A H 1.1464 0.5216 0.4475 0.114 Uiso 1 1 calc R . . H13B H 1.0774 0.5458 0.4123 0.114 Uiso 1 1 calc R . . C12 C 0.9920(8) 0.4610(4) 0.3831(3) 0.101(4) Uani 1 1 d . . . H12A H 0.9478 0.4793 0.3932 0.121 Uiso 1 1 calc R . . H12B H 0.997 0.478 0.3585 0.121 Uiso 1 1 calc R . . C11 C 1.0755(6) 0.4668(3) 0.4126(3) 0.059(2) Uani 1 1 d . . . N3 N 0.5245(4) 0.4419(2) 0.2769(2) 0.0584(17) Uani 1 1 d . . . O21 O 0.5927(3) 0.35120(18) 0.26118(16) 0.0508(13) Uani 1 1 d . . . O22 O 0.4139(6) 0.4018(4) 0.3224(3) 0.110(3) Uani 1 1 d . . . H22 H 0.4351 0.3732 0.3297 0.165 Uiso 1 1 calc R . . O23 O 0.4938(3) 0.4028(2) 0.19294(16) 0.0528(13) Uani 1 1 d . . . C22 C 0.5084(5) 0.3474(3) 0.2692(3) 0.0551(19) Uani 1 1 d . . . H22A H 0.5128 0.3384 0.297 0.066 Uiso 1 1 calc R . . H22B H 0.476 0.3201 0.2529 0.066 Uiso 1 1 calc R . . C23 C 0.3865(6) 0.4024(4) 0.2797(3) 0.075(3) Uani 1 1 d . . . H23A H 0.3537 0.434 0.2715 0.09 Uiso 1 1 calc R . . H23B H 0.3489 0.3728 0.2712 0.09 Uiso 1 1 calc R . . C24 C 0.4292(5) 0.4073(3) 0.2143(3) 0.061(2) Uani 1 1 d . . . H24A H 0.3851 0.3814 0.2046 0.073 Uiso 1 1 calc R . . H24B H 0.4027 0.4415 0.2093 0.073 Uiso 1 1 calc R . . C21 C 0.4614(5) 0.4001(3) 0.2599(3) 0.0543(19) Uani 1 1 d . . . N4 N 0.3481(5) 0.2629(3) 0.0021(2) 0.0635(18) Uani 1 1 d . . . O31 O 0.3774(3) 0.2745(2) 0.08089(15) 0.0529(13) Uani 1 1 d . . . C34 C 0.4100(8) 0.1770(4) 0.0317(3) 0.083(3) Uani 1 1 d . . . O33 O 0.1868(4) 0.2239(3) -0.01176(19) 0.0744(18) Uani 1 1 d . . . C33 C 0.3208(6) 0.2324(3) 0.0652(2) 0.058(2) Uani 1 1 d . . . H33A H 0.2615 0.2434 0.0627 0.07 Uiso 1 1 calc R . . H33B H 0.3315 0.203 0.0834 0.07 Uiso 1 1 calc R . . C31 C 0.3340(5) 0.2161(3) 0.0258(2) 0.056(2) Uani 1 1 d . . . O32 O 0.4375(15) 0.1717(7) -0.0035(5) 0.129(7) Uani 0.5 1 d P . . O32A O 0.4948(9) 0.2034(6) 0.0403(4) 0.090(4) Uani 0.5 1 d P . . C32 C 0.2540(6) 0.1860(4) 0.0014(3) 0.074(3) Uani 1 1 d . . . H32A H 0.2686 0.1688 -0.0214 0.089 Uiso 1 1 calc R . . H32B H 0.2352 0.1598 0.018 0.089 Uiso 1 1 calc R . . N5 N 0.5732(5) 0.4867(3) 0.1491(2) 0.074(2) Uani 1 1 d . . . O42 O 0.6570(4) 0.42908(19) 0.22632(16) 0.0561(14) Uani 1 1 d . . . O41 O 0.6082(3) 0.3858(2) 0.14993(15) 0.0526(13) Uani 1 1 d . . . O43 O 0.6935(6) 0.5241(4) 0.1102(3) 0.128(4) Uani 1 1 d . . . H43 H 0.7189 0.5056 0.0971 0.192 Uiso 1 1 calc R . . C42 C 0.6928(7) 0.4707(4) 0.2087(3) 0.078(3) Uani 1 1 d . . . H42A H 0.7551 0.468 0.2161 0.094 Uiso 1 1 calc R . . H42B H 0.6766 0.5033 0.2195 0.094 Uiso 1 1 calc R . . C43 C 0.6746(6) 0.4211(4) 0.1454(3) 0.068(2) Uani 1 1 d . . . H43A H 0.6725 0.4263 0.1173 0.081 Uiso 1 1 calc R . . H43B H 0.7303 0.4061 0.1575 0.081 Uiso 1 1 calc R . . C44 C 0.7235(8) 0.5140(5) 0.1497(4) 0.110(5) Uani 1 1 d . . . H44A H 0.7239 0.546 0.1648 0.132 Uiso 1 1 calc R . . H44B H 0.7822 0.5012 0.1541 0.132 Uiso 1 1 calc R . . C41 C 0.6654(6) 0.4725(4) 0.1644(3) 0.074(3) Uani 1 1 d . . . O52 O 1.1279(4) 0.3196(3) 0.3981(2) 0.088(2) Uani 1 1 d . . . O51 O 0.8984(3) 0.32924(19) 0.31591(15) 0.0490(12) Uani 1 1 d . . . N6 N 0.9541(5) 0.2993(3) 0.3916(2) 0.0601(18) Uani 1 1 d . . . O53 O 0.9778(11) 0.1899(5) 0.3797(5) 0.106(6) Uani 0.5 1 d P . . O53A O 0.881(2) 0.2149(7) 0.3468(6) 0.179(13) Uani 0.5 1 d P . . C54 C 0.9656(9) 0.2237(4) 0.3486(4) 0.089(4) Uani 1 1 d . . . C53 C 0.9832(5) 0.3120(3) 0.3253(2) 0.058(2) Uani 1 1 d . . . H53A H 1.0216 0.3418 0.3307 0.069 Uiso 1 1 calc R . . H53B H 0.9958 0.2931 0.3028 0.069 Uiso 1 1 calc R . . C51 C 0.9984(6) 0.2764(3) 0.3617(3) 0.066(2) Uani 1 1 d . . . C52 C 1.0959(7) 0.2721(5) 0.3791(3) 0.090(4) Uani 1 1 d . . . H52A H 1.107 0.2437 0.3981 0.108 Uiso 1 1 calc R . . H52B H 1.1254 0.2645 0.3578 0.108 Uiso 1 1 calc R . . O61 O 0.3887(4) 0.4653(2) 0.13112(17) 0.0592(14) Uani 1 1 d . . . O62 O 0.2900(4) 0.4217(2) 0.08672(18) 0.0648(15) Uani 1 1 d . . . C61 C 0.3147(6) 0.4599(3) 0.1104(2) 0.057(2) Uani 1 1 d . . . C62 C 0.2505(5) 0.5012(3) 0.1130(3) 0.056(2) Uani 1 1 d . . . C67 C 0.2778(7) 0.5494(3) 0.1291(3) 0.070(2) Uani 1 1 d . . . H67A H 0.3357 0.5555 0.1402 0.084 Uiso 1 1 calc R . . C66 C 0.2173(8) 0.5880(4) 0.1284(3) 0.084(3) Uani 1 1 d . . . H66A H 0.2358 0.6214 0.137 0.1 Uiso 1 1 calc R . . C63 C 0.1617(6) 0.4924(4) 0.0985(3) 0.075(3) Uani 1 1 d . . . H63A H 0.1424 0.4599 0.0883 0.09 Uiso 1 1 calc R . . C65 C 0.1304(8) 0.5792(5) 0.1153(4) 0.098(4) Uani 1 1 d . . . H65A H 0.09 0.6048 0.1172 0.117 Uiso 1 1 calc R . . C64 C 0.1057(7) 0.5307(5) 0.0992(4) 0.095(4) Uani 1 1 d . . . H64A H 0.0476 0.5245 0.0885 0.114 Uiso 1 1 calc R . . O71 O 0.8200(4) 0.4741(2) 0.34050(18) 0.0622(15) Uani 1 1 d . . . O72 O 0.6946(4) 0.4895(2) 0.29728(17) 0.0622(15) Uani 1 1 d . . . C71 C 0.7606(6) 0.5031(3) 0.3235(2) 0.057(2) Uani 1 1 d . . . C72 C 0.7670(5) 0.5602(3) 0.3342(2) 0.0499(18) Uani 1 1 d . . . C73 C 0.7152(7) 0.5968(3) 0.3104(3) 0.077(3) Uani 1 1 d . . . H73A H 0.6769 0.5863 0.2872 0.092 Uiso 1 1 calc R . . C74 C 0.7206(7) 0.6490(3) 0.3214(3) 0.079(3) Uani 1 1 d . . . H74A H 0.6859 0.6734 0.3053 0.095 Uiso 1 1 calc R . . C75 C 0.7757(6) 0.6653(4) 0.3552(3) 0.068(2) Uani 1 1 d . . . H75A H 0.7792 0.7004 0.3623 0.082 Uiso 1 1 calc R . . C77 C 0.8215(6) 0.5771(3) 0.3687(3) 0.059(2) Uani 1 1 d . . . H77A H 0.8552 0.5528 0.3852 0.071 Uiso 1 1 calc R . . C76 C 0.8272(7) 0.6277(4) 0.3791(3) 0.079(3) Uani 1 1 d . . . H76A H 0.8657 0.6381 0.4023 0.095 Uiso 1 1 calc R . . O81 O 1.0289(4) 0.3260(2) 0.47141(18) 0.0684(16) Uani 1 1 d . . . O82 O 0.9500(5) 0.3901(3) 0.4899(2) 0.085(2) Uani 1 1 d . . . C81 C 0.9864(6) 0.3479(4) 0.4962(3) 0.063(2) Uani 1 1 d . . . C82 C 0.9893(6) 0.3202(3) 0.5349(3) 0.064(2) Uani 1 1 d . . . C83 C 1.0413(7) 0.2781(4) 0.5466(3) 0.079(3) Uani 1 1 d . . . H83A H 1.0759 0.2656 0.5301 0.095 Uiso 1 1 calc R . . C84 C 1.0433(9) 0.2535(5) 0.5835(3) 0.096(4) Uani 1 1 d . . . H84A H 1.0787 0.2248 0.5916 0.115 Uiso 1 1 calc R . . C86 C 0.9387(10) 0.3129(5) 0.5974(4) 0.100(4) Uani 1 1 d . . . H86A H 0.9034 0.3244 0.614 0.119 Uiso 1 1 calc R . . C87 C 0.9372(7) 0.3381(5) 0.5601(4) 0.088(3) Uani 1 1 d . . . H87A H 0.9013 0.3667 0.5525 0.106 Uiso 1 1 calc R . . C85 C 0.9902(9) 0.2736(6) 0.6077(3) 0.094(4) Uani 1 1 d . . . H85A H 0.9921 0.2579 0.6323 0.113 Uiso 1 1 calc R . . O91 O 0.6583(4) 0.4005(2) 0.34209(17) 0.0609(14) Uani 1 1 d . . . O92 O 0.7935(4) 0.3742(2) 0.37178(16) 0.0572(14) Uani 1 1 d . . . C91 C 0.7136(6) 0.3793(3) 0.3703(3) 0.058(2) Uani 1 1 d . . . C92 C 0.6820(7) 0.3591(3) 0.4052(3) 0.067(2) Uani 1 1 d . . . C93 C 0.5924(8) 0.3555(5) 0.4032(4) 0.092(3) Uani 1 1 d . . . H93A H 0.553 0.3659 0.3803 0.11 Uiso 1 1 calc R . . C97 C 0.7398(8) 0.3421(4) 0.4400(3) 0.076(3) Uani 1 1 d . . . H97A H 0.799 0.3436 0.442 0.092 Uiso 1 1 calc R . . C96 C 0.7072(10) 0.3234(4) 0.4708(4) 0.097(4) Uani 1 1 d . . . H96A H 0.7453 0.3134 0.4942 0.116 Uiso 1 1 calc R . . C95 C 0.6214(12) 0.3188(6) 0.4686(4) 0.116(5) Uani 1 1 d . . . H95A H 0.6007 0.3039 0.4893 0.14 Uiso 1 1 calc R . . C94 C 0.5653(10) 0.3369(6) 0.4345(5) 0.113(4) Uani 1 1 d . . . H94A H 0.5064 0.336 0.4335 0.135 Uiso 1 1 calc R . . O101 O 0.7513(4) 0.26803(19) 0.29140(15) 0.0510(12) Uani 1 1 d . . . O102 O 0.6395(3) 0.23102(19) 0.24918(15) 0.0501(12) Uani 1 1 d . . . C101 C 0.6830(5) 0.2417(3) 0.2842(2) 0.0488(18) Uani 1 1 d . . . C102 C 0.6545(6) 0.2198(3) 0.3196(2) 0.059(2) Uani 1 1 d . . . C103 C 0.6875(7) 0.2378(4) 0.3570(3) 0.074(3) Uani 1 1 d . . . H10A H 0.7283 0.2644 0.3602 0.089 Uiso 1 1 calc R . . C107 C 0.5920(7) 0.1820(4) 0.3155(3) 0.078(3) Uani 1 1 d . . . H10B H 0.5661 0.1697 0.2903 0.094 Uiso 1 1 calc R . . C104 C 0.6643(9) 0.2195(4) 0.3897(3) 0.098(4) Uani 1 1 d . . . H10C H 0.6882 0.2328 0.4149 0.118 Uiso 1 1 calc R . . C105 C 0.6036(9) 0.1802(5) 0.3844(3) 0.099(4) Uani 1 1 d . . . H10D H 0.5874 0.1658 0.4065 0.119 Uiso 1 1 calc R . . C106 C 0.5677(9) 0.1626(4) 0.3481(3) 0.092(4) Uani 1 1 d . . . H10E H 0.5257 0.1368 0.3451 0.11 Uiso 1 1 calc R . . O111 O 0.8773(3) 0.2666(2) 0.24394(17) 0.0566(13) Uani 1 1 d . . . O112 O 0.7732(4) 0.2154(2) 0.20724(16) 0.0560(13) Uani 1 1 d . . . C111 C 0.8493(6) 0.2258(3) 0.2223(2) 0.055(2) Uani 1 1 d . . . C112 C 0.9186(6) 0.1897(3) 0.2147(3) 0.063(2) Uani 1 1 d . . . C113 C 0.8912(8) 0.1420(4) 0.1953(3) 0.094(4) Uani 1 1 d . . . H11A H 0.8586 0.1232 0.2116 0.113 Uiso 1 1 calc R . . H11B H 0.8517 0.15 0.1703 0.113 Uiso 1 1 calc R . . C117 C 1.0027(7) 0.2029(5) 0.2229(4) 0.091(3) Uani 1 1 d . . . H11C H 1.0189 0.2351 0.2348 0.11 Uiso 1 1 calc R . . C114 C 0.9535(11) 0.1085(5) 0.1873(4) 0.110(5) Uani 1 1 d . . . H11D H 0.939 0.0759 0.1759 0.132 Uiso 1 1 calc R . . C116 C 1.0648(9) 0.1709(5) 0.2143(4) 0.106(4) Uani 1 1 d . . . H11E H 1.1224 0.181 0.2206 0.127 Uiso 1 1 calc R . . C115 C 1.0427(11) 0.1263(6) 0.1972(4) 0.112(5) Uani 1 1 d . . . H11F H 1.0852 0.1049 0.1912 0.134 Uiso 1 1 calc R . . O121 O 0.4683(4) 0.20264(19) 0.13940(16) 0.0569(14) Uani 1 1 d . . . O122 O 0.6038(4) 0.18614(19) 0.17266(16) 0.0554(13) Uani 1 1 d . . . C121 C 0.5307(5) 0.1724(3) 0.1528(2) 0.0496(18) Uani 1 1 d . . . C122 C 0.5165(6) 0.1159(3) 0.1429(2) 0.060(2) Uani 1 1 d . . . C123 C 0.5857(7) 0.0811(4) 0.1525(3) 0.085(3) Uani 1 1 d . . . H12C H 0.6404 0.0929 0.1647 0.102 Uiso 1 1 calc R . . C127 C 0.4327(7) 0.0976(4) 0.1260(3) 0.074(3) Uani 1 1 d . . . H12D H 0.3863 0.1206 0.1202 0.088 Uiso 1 1 calc R . . C124 C 0.5716(9) 0.0288(4) 0.1435(4) 0.108(4) Uani 1 1 d . . . H12E H 0.6176 0.0056 0.1481 0.13 Uiso 1 1 calc R . . C125 C 0.4876(8) 0.0107(4) 0.1274(4) 0.093(3) Uani 1 1 d . . . H12F H 0.4773 -0.0247 0.1229 0.112 Uiso 1 1 calc R . . C126 C 0.4211(8) 0.0457(4) 0.1183(4) 0.100(4) Uani 1 1 d . . . H12G H 0.3663 0.0336 0.1066 0.12 Uiso 1 1 calc R . . O131 O 0.6890(3) 0.2683(2) 0.14053(15) 0.0521(12) Uani 1 1 d . . . O132 O 0.5562(4) 0.2767(2) 0.10111(15) 0.0571(14) Uani 1 1 d . . . C131 C 0.6379(5) 0.2773(3) 0.1075(2) 0.0502(18) Uani 1 1 d . . . C132 C 0.6756(5) 0.2887(3) 0.0726(2) 0.0518(19) Uani 1 1 d . . . C133 C 0.6238(7) 0.3093(4) 0.0379(3) 0.068(2) Uani 1 1 d . . . H13C H 0.5656 0.3154 0.0365 0.082 Uiso 1 1 calc R . . C137 C 0.7625(6) 0.2788(4) 0.0737(3) 0.072(3) Uani 1 1 d . . . H13D H 0.7983 0.2662 0.0969 0.087 Uiso 1 1 calc R . . C134 C 0.6597(8) 0.3207(4) 0.0048(3) 0.084(3) Uani 1 1 d . . . H13E H 0.6262 0.3358 -0.0181 0.1 Uiso 1 1 calc R . . C136 C 0.7949(7) 0.2878(4) 0.0403(3) 0.081(3) Uani 1 1 d . . . H13F H 0.8518 0.2792 0.0406 0.098 Uiso 1 1 calc R . . C135 C 0.7442(7) 0.3092(4) 0.0068(3) 0.081(3) Uani 1 1 d . . . H13G H 0.768 0.3161 -0.0151 0.097 Uiso 1 1 calc R . . O141 O 0.4960(4) 0.4315(2) 0.07754(19) 0.0662(16) Uani 1 1 d . . . O142 O 0.4017(4) 0.3761(2) 0.04012(16) 0.0580(14) Uani 1 1 d . . . C141 C 0.4642(6) 0.4086(3) 0.0458(3) 0.061(2) Uani 1 1 d . . . C142 C 0.5000(6) 0.4210(3) 0.0096(3) 0.064(2) Uani 1 1 d . . . C143 C 0.4583(8) 0.4024(4) -0.0276(3) 0.078(3) Uani 1 1 d . . . H14C H 0.4081 0.3828 -0.031 0.093 Uiso 1 1 calc R . . C147 C 0.5742(7) 0.4521(4) 0.0145(4) 0.087(3) Uani 1 1 d . . . H14D H 0.5994 0.4653 0.0396 0.104 Uiso 1 1 calc R . . C144 C 0.4947(10) 0.4145(6) -0.0595(4) 0.110(5) Uani 1 1 d . . . H14E H 0.4694 0.4024 -0.0849 0.132 Uiso 1 1 calc R . . C146 C 0.6080(10) 0.4627(5) -0.0160(6) 0.110(5) Uani 1 1 d . . . H14F H 0.6583 0.4824 -0.0123 0.132 Uiso 1 1 calc R . . C145 C 0.5704(12) 0.4452(5) -0.0534(6) 0.119(6) Uani 1 1 d . . . H14G H 0.5946 0.4535 -0.0749 0.142 Uiso 1 1 calc R . . O151 O 0.3622(4) 0.2805(2) 0.16333(15) 0.0525(13) Uani 1 1 d . . . O152 O 0.2637(3) 0.3262(2) 0.11965(17) 0.0575(14) Uani 1 1 d . . . C151 C 0.2905(5) 0.3039(3) 0.1531(3) 0.054(2) Uani 1 1 d . . . C152 C 0.2333(6) 0.3068(3) 0.1818(3) 0.063(2) Uani 1 1 d . . . C153 C 0.2589(8) 0.2860(4) 0.2200(3) 0.083(3) Uani 1 1 d . . . H153 H 0.3107 0.2681 0.2276 0.1 Uiso 1 1 calc R . . C157 C 0.1538(8) 0.3326(5) 0.1695(4) 0.099(4) Uani 1 1 d . . . H15C H 0.1382 0.3463 0.1438 0.119 Uiso 1 1 calc R . . C154 C 0.2041(11) 0.2926(5) 0.2468(4) 0.117(5) Uani 1 1 d . . . H15D H 0.2191 0.279 0.2725 0.14 Uiso 1 1 calc R . . C155 C 0.1262(12) 0.3204(6) 0.2340(6) 0.132(6) Uani 1 1 d . . . H15E H 0.0928 0.3273 0.2524 0.159 Uiso 1 1 calc R . . C156 C 0.0978(12) 0.3377(7) 0.1959(6) 0.137(6) Uani 1 1 d . . . H15F H 0.0432 0.3523 0.1875 0.164 Uiso 1 1 calc R . . O162 O 0.2649(5) 0.3024(3) -0.0715(2) 0.088(2) Uani 1 1 d . . . O161 O 0.2348(11) 0.3775(6) -0.0928(5) 0.095(4) Uiso 0.5 1 d P . . C161 C 0.2606(13) 0.3333(8) -0.0942(6) 0.069(5) Uiso 0.5 1 d P . . O261 O 0.3045(12) 0.2221(7) -0.0851(6) 0.113(5) Uiso 0.5 1 d P . . C261 C 0.2968(16) 0.2716(10) -0.0952(7) 0.091(6) Uiso 0.5 1 d P . . C162 C 0.3272(12) 0.2861(7) -0.1321(5) 0.060(4) Uiso 0.5 1 d P . . C165 C 0.3759(18) 0.2557(10) -0.1546(8) 0.104(8) Uiso 0.5 1 d P . . C163 C 0.2636(18) 0.3395(11) -0.1626(9) 0.106(8) Uiso 0.5 1 d P . . C164 C 0.288(2) 0.3392(14) -0.1996(11) 0.142(11) Uiso 0.5 1 d P . . C167 C 0.3436(16) 0.3147(9) -0.2034(7) 0.081(6) Uiso 0.5 1 d P . . C166 C 0.3795(14) 0.2760(9) -0.1899(7) 0.080(6) Uiso 0.5 1 d P . . C262 C 0.2896(15) 0.3185(9) -0.1345(7) 0.080(6) Uiso 0.5 1 d P . . O171 O 0.8816(4) 0.3772(2) 0.23852(16) 0.0576(14) Uani 1 1 d . . . O172 O 0.9208(4) 0.4324(2) 0.28983(16) 0.0636(15) Uani 1 1 d . . . C171 C 0.9128(6) 0.4181(4) 0.2537(3) 0.070(3) Uani 1 1 d . . . C172 C 0.9323(9) 0.4611(5) 0.2264(4) 0.100(4) Uiso 1 1 d . . . C173 C 0.9421(9) 0.4494(6) 0.1883(4) 0.110(4) Uiso 1 1 d . . . H17A H 0.9391 0.4149 0.1795 0.132 Uiso 1 1 calc R . . C177 C 0.9456(11) 0.5134(7) 0.2398(5) 0.142(6) Uiso 1 1 d . . . H17B H 0.9379 0.5225 0.265 0.17 Uiso 1 1 calc R . . C175 C 0.9642(16) 0.5475(10) 0.1738(8) 0.214(10) Uiso 1 1 d . . . H17C H 0.9642 0.5746 0.1558 0.256 Uiso 1 1 calc R . . C174 C 0.9563(13) 0.4892(8) 0.1634(6) 0.164(7) Uiso 1 1 d . . . H17D H 0.9616 0.4798 0.1379 0.196 Uiso 1 1 calc R . . C176 C 0.9714(10) 0.5531(7) 0.2142(5) 0.131(5) Uiso 1 1 d . . . H17E H 0.9941 0.5842 0.226 0.157 Uiso 1 1 calc R . . N7 N 0.7079(15) 0.0524(8) 0.0700(7) 0.226(9) Uiso 1 1 d D . . C181 C 0.6808(13) 0.1522(7) 0.0841(6) 0.156(6) Uiso 1 1 d D . . C182 C 0.6990(14) 0.0970(8) 0.0755(6) 0.163(7) Uiso 1 1 d D . . N9 N 1.2055(15) 0.4333(8) 0.5262(7) 0.236(9) Uiso 1 1 d D . . C185 C 1.2019(10) 0.5277(6) 0.5527(5) 0.123(5) Uiso 1 1 d D . . C186 C 1.2114(12) 0.4772(7) 0.5341(5) 0.140(6) Uiso 1 1 d D . . O200 O 0.8589(6) 0.3246(3) 0.1597(3) 0.104(2) Uiso 1 1 d . . . O100 O 0.4547(6) 0.2163(3) 0.2309(3) 0.108(3) Uiso 1 1 d . . . N502 N 0.4937(14) 0.5538(8) 0.2250(6) 0.210(8) Uiso 1 1 d D . . C501 C 0.4264(15) 0.5685(9) 0.2370(7) 0.191(8) Uiso 1 1 d D . . C500 C 0.3337(16) 0.5890(12) 0.2416(9) 0.235(12) Uiso 1 1 d D . . N200 N -0.0374(17) 0.3817(12) 0.0838(9) 0.310(14) Uiso 1 1 d D . . C202 C -0.1862(15) 0.4231(9) 0.0784(7) 0.186(8) Uiso 1 1 d D . . C201 C -0.0990(16) 0.4072(10) 0.0726(7) 0.190(9) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0612(7) 0.0535(6) 0.0504(6) -0.0015(4) -0.0129(5) 0.0071(5) Cu2 0.0649(7) 0.0730(7) 0.0551(6) 0.0046(5) -0.0121(5) -0.0118(6) Fe1 0.0461(7) 0.0438(6) 0.0484(6) -0.0032(5) -0.0103(5) 0.0032(5) Fe2 0.0402(6) 0.0432(5) 0.0472(6) -0.0007(5) -0.0058(4) 0.0035(4) Fe3 0.0442(7) 0.0413(6) 0.0575(7) -0.0071(5) -0.0116(5) 0.0037(5) Fe4 0.0411(6) 0.0388(5) 0.0482(6) -0.0005(4) -0.0084(5) 0.0000(4) Fe5 0.0451(6) 0.0417(5) 0.0434(6) -0.0003(4) -0.0052(4) 0.0023(4) Fe6 0.0419(6) 0.0421(5) 0.0431(6) -0.0014(4) -0.0047(4) -0.0011(4) Fe7 0.0426(7) 0.0425(6) 0.0591(7) 0.0043(5) -0.0126(5) -0.0028(5) Fe8 0.0432(7) 0.0506(6) 0.0502(6) 0.0016(5) -0.0107(5) -0.0020(5) O1 0.041(3) 0.043(3) 0.050(3) 0.006(2) -0.004(2) -0.008(2) O2 0.041(3) 0.041(2) 0.045(3) -0.004(2) -0.002(2) -0.005(2) O3 0.046(3) 0.039(2) 0.044(3) -0.004(2) -0.002(2) 0.002(2) O4 0.044(3) 0.043(3) 0.047(3) -0.003(2) -0.003(2) 0.005(2) N1 0.080(6) 0.099(7) 0.077(6) 0.002(5) -0.030(5) 0.000(5) O14 0.043(3) 0.069(4) 0.065(4) -0.002(3) -0.017(3) 0.001(3) O15 0.083(8) 0.248(15) 0.158(11) -0.041(10) -0.022(7) 0.006(9) C2 0.058(6) 0.069(6) 0.084(7) 0.003(5) -0.021(5) -0.006(5) C1 0.078(8) 0.078(7) 0.098(8) 0.011(6) -0.032(6) 0.030(6) C3 0.198(18) 0.094(10) 0.108(11) 0.048(9) -0.015(11) -0.026(11) C4 0.088(11) 0.137(14) 0.201(19) -0.005(13) -0.058(11) 0.033(10) N2 0.083(6) 0.058(4) 0.064(5) -0.002(4) -0.019(4) -0.002(4) O11 0.060(4) 0.048(3) 0.053(3) -0.002(2) -0.013(3) 0.000(2) O12 0.129(8) 0.102(6) 0.154(8) -0.058(6) 0.067(7) -0.042(6) O13 0.094(7) 0.164(10) 0.167(10) -0.045(8) 0.020(7) -0.025(7) C14 0.081(9) 0.103(9) 0.118(10) 0.005(8) -0.014(7) -0.001(7) C13 0.087(8) 0.079(7) 0.104(9) -0.005(6) -0.012(7) -0.004(6) C12 0.104(9) 0.067(6) 0.094(8) 0.006(6) -0.058(7) -0.013(6) C11 0.051(5) 0.065(5) 0.056(5) -0.004(4) -0.002(4) -0.003(4) N3 0.049(4) 0.044(3) 0.073(4) -0.016(3) -0.007(3) 0.003(3) O21 0.047(3) 0.040(3) 0.058(3) -0.010(2) -0.005(2) 0.003(2) O22 0.102(7) 0.114(7) 0.111(7) -0.024(5) 0.016(5) 0.005(5) O23 0.045(3) 0.047(3) 0.058(3) -0.002(2) -0.007(2) 0.007(2) C22 0.055(5) 0.052(4) 0.056(5) -0.005(4) 0.005(4) -0.003(4) C23 0.051(6) 0.083(6) 0.084(7) -0.020(5) 0.001(5) 0.000(5) C24 0.044(5) 0.062(5) 0.066(5) -0.001(4) -0.009(4) 0.001(4) C21 0.035(4) 0.054(4) 0.065(5) -0.010(4) -0.007(4) 0.004(3) N4 0.060(5) 0.066(4) 0.057(4) -0.001(3) -0.004(3) -0.003(4) O31 0.046(3) 0.054(3) 0.049(3) 0.001(2) -0.011(2) -0.006(2) C34 0.085(8) 0.083(7) 0.073(7) -0.020(5) -0.001(6) 0.015(6) O33 0.070(4) 0.076(4) 0.066(4) 0.003(3) -0.011(3) -0.018(3) C33 0.057(5) 0.049(4) 0.058(5) -0.006(4) -0.011(4) -0.010(4) C31 0.053(5) 0.053(4) 0.056(5) -0.004(4) 0.000(4) -0.002(4) O32 0.22(2) 0.094(11) 0.078(11) -0.007(9) 0.038(13) 0.053(13) O32A 0.076(10) 0.119(12) 0.064(8) -0.033(8) -0.009(7) 0.022(9) C32 0.076(7) 0.061(5) 0.074(6) -0.004(5) -0.010(5) -0.009(5) N5 0.062(5) 0.053(4) 0.091(6) 0.008(4) -0.017(4) -0.013(3) O42 0.057(3) 0.039(3) 0.061(3) -0.002(2) -0.010(3) -0.003(2) O41 0.039(3) 0.055(3) 0.056(3) 0.007(2) -0.007(2) -0.001(2) O43 0.110(7) 0.118(8) 0.132(8) 0.056(6) -0.026(6) -0.044(6) C42 0.079(7) 0.058(5) 0.082(7) 0.007(5) -0.016(5) -0.020(5) C43 0.043(5) 0.070(6) 0.083(6) 0.023(5) 0.000(4) -0.008(4) C44 0.101(9) 0.090(8) 0.107(9) 0.048(7) -0.045(7) -0.051(7) C41 0.050(5) 0.062(5) 0.093(7) 0.022(5) -0.020(5) -0.014(4) O52 0.059(4) 0.105(6) 0.085(5) -0.021(4) -0.019(3) 0.009(4) O51 0.043(3) 0.049(3) 0.047(3) 0.002(2) -0.006(2) 0.008(2) N6 0.073(5) 0.047(4) 0.056(4) -0.002(3) 0.005(4) 0.007(3) O53 0.125(14) 0.049(7) 0.120(13) 0.008(8) -0.027(11) -0.010(8) O53A 0.30(4) 0.068(11) 0.116(16) -0.011(10) -0.06(2) 0.034(18) C54 0.111(10) 0.061(6) 0.076(7) -0.006(5) -0.022(7) 0.003(6) C53 0.049(5) 0.058(5) 0.057(5) -0.002(4) -0.008(4) 0.019(4) C51 0.077(6) 0.061(5) 0.050(5) 0.001(4) -0.010(4) 0.018(5) C52 0.086(8) 0.109(8) 0.062(6) -0.003(6) -0.013(5) 0.056(7) O61 0.053(4) 0.046(3) 0.065(3) -0.001(3) -0.015(3) 0.002(2) O62 0.055(4) 0.052(3) 0.074(4) 0.001(3) -0.015(3) 0.006(3) C61 0.060(5) 0.050(4) 0.050(4) 0.016(4) -0.011(4) -0.004(4) C62 0.051(5) 0.048(4) 0.063(5) 0.008(4) -0.005(4) 0.005(4) C67 0.069(6) 0.063(5) 0.073(6) -0.009(5) 0.004(5) 0.011(5) C66 0.086(8) 0.063(6) 0.101(8) -0.005(5) 0.020(7) 0.013(5) C63 0.060(6) 0.072(6) 0.086(7) 0.012(5) 0.001(5) 0.006(5) C65 0.067(8) 0.095(9) 0.125(10) 0.014(7) 0.007(7) 0.023(6) C64 0.044(6) 0.088(8) 0.143(11) 0.009(7) 0.002(6) 0.014(5) O71 0.053(4) 0.046(3) 0.074(4) -0.009(3) -0.015(3) 0.009(3) O72 0.059(4) 0.041(3) 0.073(4) -0.012(3) -0.017(3) 0.004(2) C71 0.071(6) 0.037(4) 0.054(5) -0.003(3) -0.009(4) -0.003(4) C72 0.050(5) 0.045(4) 0.050(4) -0.005(3) -0.001(3) -0.004(3) C73 0.077(7) 0.054(5) 0.084(7) -0.012(5) -0.017(5) 0.011(5) C74 0.096(8) 0.045(5) 0.082(7) -0.001(4) -0.012(6) 0.009(5) C75 0.078(7) 0.054(5) 0.070(6) -0.009(4) 0.012(5) 0.005(5) C77 0.058(5) 0.049(4) 0.061(5) -0.013(4) -0.008(4) 0.000(4) C76 0.098(8) 0.059(5) 0.070(6) -0.019(5) -0.002(5) -0.004(5) O81 0.082(5) 0.058(3) 0.058(4) 0.005(3) -0.002(3) 0.009(3) O82 0.089(5) 0.069(4) 0.091(5) -0.001(4) 0.004(4) 0.027(4) C81 0.050(5) 0.067(6) 0.064(5) -0.002(4) -0.005(4) 0.004(4) C82 0.063(6) 0.064(5) 0.058(5) -0.018(4) -0.001(4) -0.002(4) C83 0.087(8) 0.095(7) 0.053(5) -0.006(5) 0.010(5) 0.004(6) C84 0.110(10) 0.095(8) 0.077(7) 0.021(6) 0.005(7) -0.013(7) C86 0.122(11) 0.097(9) 0.074(8) -0.010(7) 0.010(7) -0.016(8) C87 0.078(8) 0.091(8) 0.091(8) -0.025(6) 0.011(6) -0.005(6) C85 0.102(10) 0.120(10) 0.059(6) 0.006(7) 0.017(6) -0.021(8) O91 0.055(4) 0.062(3) 0.059(3) -0.007(3) -0.003(3) 0.006(3) O92 0.056(4) 0.050(3) 0.057(3) -0.002(3) -0.005(3) 0.007(3) C91 0.063(6) 0.045(4) 0.060(5) -0.009(4) 0.000(4) 0.006(4) C92 0.073(7) 0.058(5) 0.066(6) -0.011(4) 0.005(5) -0.008(4) C93 0.095(9) 0.093(8) 0.092(8) -0.013(6) 0.029(7) -0.011(6) C97 0.088(8) 0.082(7) 0.059(6) 0.004(5) 0.017(5) 0.000(6) C96 0.118(11) 0.084(8) 0.088(8) 0.002(6) 0.020(8) -0.015(7) C95 0.142(14) 0.130(12) 0.088(9) 0.008(8) 0.049(10) -0.021(10) C94 0.100(11) 0.141(12) 0.111(11) 0.015(9) 0.056(9) 0.011(9) O101 0.057(3) 0.047(3) 0.042(3) 0.004(2) -0.004(2) -0.001(2) O102 0.052(3) 0.044(3) 0.049(3) 0.003(2) -0.001(2) -0.005(2) C101 0.056(5) 0.040(4) 0.049(4) -0.002(3) 0.009(4) 0.007(3) C102 0.071(6) 0.050(4) 0.051(5) 0.004(4) 0.001(4) 0.002(4) C103 0.098(8) 0.063(5) 0.052(5) -0.004(4) -0.002(5) -0.017(5) C107 0.091(8) 0.082(7) 0.053(5) 0.018(5) -0.003(5) -0.017(6) C104 0.166(13) 0.077(7) 0.051(6) -0.008(5) 0.022(7) -0.026(8) C105 0.144(12) 0.094(8) 0.061(7) 0.013(6) 0.026(7) -0.010(8) C106 0.129(10) 0.081(7) 0.068(7) 0.013(6) 0.027(7) -0.026(7) O111 0.044(3) 0.056(3) 0.062(3) -0.003(3) -0.003(3) 0.011(2) O112 0.047(3) 0.052(3) 0.061(3) -0.006(3) -0.007(3) 0.013(2) C111 0.059(6) 0.052(4) 0.049(4) 0.003(4) 0.005(4) 0.018(4) C112 0.061(6) 0.063(5) 0.063(5) 0.002(4) 0.012(4) 0.016(4) C113 0.125(10) 0.081(7) 0.070(7) 0.001(5) 0.007(6) 0.048(7) C117 0.069(8) 0.102(8) 0.108(9) 0.016(7) 0.032(7) 0.035(6) C114 0.155(14) 0.089(8) 0.086(8) -0.016(6) 0.026(9) 0.052(9) C116 0.101(10) 0.100(9) 0.134(11) 0.011(8) 0.064(9) 0.038(8) C115 0.123(13) 0.121(11) 0.105(10) 0.016(8) 0.055(9) 0.063(10) O121 0.063(4) 0.040(3) 0.060(3) -0.002(2) -0.004(3) -0.004(3) O122 0.060(4) 0.041(3) 0.055(3) -0.003(2) -0.011(3) -0.002(2) C121 0.052(5) 0.047(4) 0.044(4) 0.001(3) -0.002(3) 0.001(4) C122 0.069(6) 0.049(4) 0.053(5) 0.003(4) -0.004(4) 0.001(4) C123 0.078(7) 0.055(5) 0.105(8) -0.014(5) -0.017(6) 0.007(5) C127 0.070(7) 0.060(5) 0.082(7) -0.009(5) -0.001(5) -0.019(5) C124 0.116(11) 0.046(5) 0.145(12) -0.001(6) -0.007(9) 0.005(6) C125 0.103(9) 0.057(6) 0.111(9) -0.008(6) 0.006(7) -0.007(6) C126 0.087(8) 0.055(6) 0.138(11) -0.006(6) -0.016(7) -0.017(6) O131 0.047(3) 0.056(3) 0.048(3) -0.003(2) -0.001(2) 0.000(2) O132 0.054(4) 0.067(4) 0.045(3) -0.006(3) -0.002(2) 0.001(3) C131 0.049(5) 0.045(4) 0.052(4) -0.008(3) 0.001(4) 0.003(3) C132 0.053(5) 0.056(4) 0.044(4) 0.003(4) 0.004(4) 0.011(4) C133 0.071(6) 0.071(6) 0.061(5) 0.002(4) 0.011(5) 0.008(5) C137 0.063(6) 0.086(7) 0.065(6) 0.007(5) 0.009(5) 0.006(5) C134 0.123(10) 0.077(6) 0.052(5) 0.008(5) 0.025(6) 0.027(6) C136 0.063(7) 0.100(8) 0.084(7) 0.014(6) 0.023(6) 0.002(6) C135 0.083(8) 0.097(8) 0.071(7) 0.011(6) 0.035(6) 0.005(6) O141 0.059(4) 0.061(3) 0.070(4) 0.014(3) -0.005(3) -0.011(3) O142 0.052(3) 0.065(3) 0.049(3) 0.007(3) -0.007(2) -0.010(3) C141 0.071(6) 0.047(4) 0.056(5) 0.014(4) -0.003(4) 0.014(4) C142 0.063(6) 0.056(5) 0.076(6) 0.018(4) 0.020(5) 0.010(4) C143 0.091(8) 0.078(6) 0.063(6) 0.017(5) 0.015(5) 0.019(6) C147 0.086(8) 0.063(6) 0.122(9) 0.022(6) 0.045(7) 0.008(5) C144 0.140(13) 0.117(10) 0.081(8) 0.024(7) 0.042(8) 0.050(10) C146 0.124(12) 0.067(7) 0.164(14) 0.025(8) 0.085(12) 0.003(7) C145 0.146(14) 0.081(9) 0.160(15) 0.036(9) 0.101(13) 0.024(9) O151 0.052(3) 0.049(3) 0.052(3) -0.001(2) 0.001(2) -0.007(2) O152 0.043(3) 0.062(3) 0.060(3) 0.003(3) -0.004(3) -0.007(3) C151 0.048(5) 0.046(4) 0.065(5) -0.015(4) 0.005(4) -0.013(4) C152 0.054(6) 0.053(5) 0.079(6) -0.017(4) 0.011(5) -0.018(4) C153 0.086(8) 0.091(7) 0.079(7) -0.012(6) 0.031(6) -0.023(6) C157 0.090(9) 0.094(8) 0.123(10) -0.017(7) 0.047(8) 0.007(7) C154 0.155(14) 0.099(9) 0.121(11) -0.017(8) 0.085(11) -0.033(9) C155 0.127(14) 0.118(12) 0.182(18) -0.032(12) 0.101(14) -0.004(10) C156 0.146(15) 0.141(14) 0.140(14) -0.012(12) 0.071(13) 0.043(11) O162 0.105(6) 0.090(5) 0.061(4) 0.002(4) -0.001(4) -0.002(4) O171 0.049(3) 0.062(3) 0.056(3) -0.001(3) 0.000(3) -0.009(3) O172 0.069(4) 0.061(3) 0.051(3) 0.002(3) -0.007(3) -0.018(3) C171 0.071(6) 0.076(6) 0.062(6) -0.007(5) 0.011(5) -0.036(5) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; 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 Cu1 O11 1.957(5) . ? Cu1 N2 1.975(7) . ? Cu1 O81 1.999(6) . ? Cu1 N6 2.001(7) . ? Cu1 O52 2.383(7) . ? Cu2 O162 1.941(7) . ? Cu2 O14 1.948(6) . ? Cu2 N4 1.994(7) . ? Cu2 N1 2.002(9) . ? Cu2 O33 2.301(6) . ? Fe1 O4 1.895(5) . ? Fe1 O51 1.997(5) . ? Fe1 O11 2.005(5) . ? Fe1 O172 2.039(6) . ? Fe1 O92 2.060(6) . ? Fe1 O71 2.066(5) . ? Fe2 O3 1.885(5) . ? Fe2 O4 1.924(5) . ? Fe2 O101 2.041(5) . ? Fe2 O111 2.051(5) . ? Fe2 O171 2.109(6) . ? Fe2 O51 2.125(5) . ? Fe3 O4 1.850(5) . ? Fe3 O42 1.985(6) . ? Fe3 O21 2.001(5) . ? Fe3 O72 2.018(5) . ? Fe3 O91 2.057(6) . ? Fe3 N3 2.221(7) . ? Fe4 O3 1.965(5) . ? Fe4 O2 1.972(5) . ? Fe4 O41 2.002(5) . ? Fe4 O21 2.009(6) . ? Fe4 O42 2.020(5) . ? Fe4 O23 2.040(5) . ? Fe4 Fe5 2.8492(15) . ? Fe5 O2 1.925(5) . ? Fe5 O3 1.932(5) . ? Fe5 O102 2.046(5) . ? Fe5 O112 2.048(5) . ? Fe5 O122 2.063(5) . ? Fe5 O131 2.064(5) . ? Fe6 O2 1.887(5) . ? Fe6 O1 1.903(5) . ? Fe6 O121 2.047(5) . ? Fe6 O132 2.052(6) . ? Fe6 O151 2.090(6) . ? Fe6 O31 2.118(5) . ? Fe7 O1 1.863(5) . ? Fe7 O23 1.971(6) . ? Fe7 O41 1.990(5) . ? Fe7 O61 2.020(6) . ? Fe7 O141 2.073(6) . ? Fe7 N5 2.209(7) . ? Fe8 O1 1.900(5) . ? Fe8 O31 1.982(5) . ? Fe8 O14 1.986(5) . ? Fe8 O152 2.036(6) . ? Fe8 O142 2.039(6) . ? Fe8 O62 2.064(6) . ? N1 C1 1.475(15) . ? O14 C2 1.437(11) . ? O15 C4 1.42(2) . ? O15 H15 0.82 . ? O16 C3 1.43(2) . ? O16A C3 1.32(4) . ? C2 C1 1.527(14) . ? C2 H2A 0.97 . ? C2 H2B 0.97 . ? C1 C3 1.526(19) . ? C1 C4 1.564(18) . ? C4 H4A 0.97 . ? C4 H4B 0.97 . ? N2 C11 1.531(11) . ? O11 C12 1.400(11) . ? O12 C13 1.448(14) . ? O12 H12 0.82 . ? O13 C14 1.440(15) . ? O13 H13 0.82 . ? C14 C11 1.501(16) . ? C14 H14A 0.97 . ? C14 H14B 0.97 . ? C13 C11 1.475(13) . ? C13 H13A 0.97 . ? C13 H13B 0.97 . ? C12 C11 1.491(12) . ? C12 H12A 0.97 . ? C12 H12B 0.97 . ? N3 C21 1.497(10) . ? O21 C22 1.430(10) . ? O22 C23 1.436(13) . ? O22 H22 0.82 . ? O23 C24 1.394(10) . ? C22 C21 1.543(11) . ? C22 H22A 0.97 . ? C22 H22B 0.97 . ? C23 C21 1.498(12) . ? C23 H23A 0.97 . ? C23 H23B 0.97 . ? C24 C21 1.547(12) . ? C24 H24A 0.97 . ? C24 H24B 0.97 . ? N4 C31 1.494(11) . ? O31 C33 1.431(9) . ? C34 O32 1.381(19) . ? C34 O32A 1.479(18) . ? C34 C31 1.548(13) . ? O33 C32 1.440(11) . ? C33 C31 1.475(12) . ? C33 H33A 0.97 . ? C33 H33B 0.97 . ? C31 C32 1.563(12) . ? O32 O32A 1.78(2) . ? C32 H32A 0.97 . ? C32 H32B 0.97 . ? N5 C41 1.491(12) . ? O42 C42 1.405(10) . ? O41 C43 1.424(9) . ? O43 C44 1.360(13) . ? O43 H43 0.82 . ? C42 C41 1.490(13) . ? C42 H42A 0.97 . ? C42 H42B 0.97 . ? C43 C41 1.490(14) . ? C43 H43A 0.97 . ? C43 H43B 0.97 . ? C44 C41 1.565(13) . ? C44 H44A 0.97 . ? C44 H44B 0.97 . ? O52 C52 1.420(13) . ? O51 C53 1.388(9) . ? N6 C51 1.490(11) . ? O53 C54 1.356(19) . ? O53 O53A 1.81(3) . ? O53A C54 1.35(3) . ? C54 C51 1.481(14) . ? C53 C51 1.522(12) . ? C53 H53A 0.97 . ? C53 H53B 0.97 . ? C51 C52 1.537(14) . ? C52 H52A 0.97 . ? C52 H52B 0.97 . ? O61 C61 1.243(9) . ? O62 C61 1.278(10) . ? C61 C62 1.484(11) . ? C62 C67 1.382(12) . ? C62 C63 1.409(13) . ? C67 C66 1.377(13) . ? C67 H67A 0.93 . ? C66 C65 1.375(16) . ? C66 H66A 0.93 . ? C63 C64 1.328(13) . ? C63 H63A 0.93 . ? C65 C64 1.381(17) . ? C65 H65A 0.93 . ? C64 H64A 0.93 . ? O71 C71 1.241(9) . ? O72 C71 1.273(9) . ? C71 C72 1.505(10) . ? C72 C77 1.376(11) . ? C72 C73 1.389(12) . ? C73 C74 1.387(12) . ? C73 H73A 0.93 . ? C74 C75 1.357(13) . ? C74 H74A 0.93 . ? C75 C76 1.405(14) . ? C75 H75A 0.93 . ? C77 C76 1.342(11) . ? C77 H77A 0.93 . ? C76 H76A 0.93 . ? O81 C81 1.322(11) . ? O82 C81 1.223(10) . ? C81 C82 1.500(13) . ? C82 C83 1.364(14) . ? C82 C87 1.400(14) . ? C83 C84 1.411(14) . ? C83 H83A 0.93 . ? C84 C85 1.408(17) . ? C84 H84A 0.93 . ? C86 C85 1.297(17) . ? C86 C87 1.433(17) . ? C86 H86A 0.93 . ? C87 H87A 0.93 . ? C85 H85A 0.93 . ? O91 C91 1.278(10) . ? O92 C91 1.268(10) . ? C91 C92 1.492(13) . ? C92 C97 1.408(14) . ? C92 C93 1.415(15) . ? C93 C94 1.334(16) . ? C93 H93A 0.93 . ? C97 C96 1.361(15) . ? C97 H97A 0.93 . ? C96 C95 1.356(19) . ? C96 H96A 0.93 . ? C95 C94 1.385(19) . ? C95 H95A 0.93 . ? C94 H94A 0.93 . ? O101 C101 1.256(9) . ? O102 C101 1.278(9) . ? C101 C102 1.498(11) . ? C102 C103 1.360(12) . ? C102 C107 1.371(13) . ? C103 C104 1.341(13) . ? C103 H10A 0.93 . ? C107 C106 1.357(13) . ? C107 H10B 0.93 . ? C104 C105 1.379(16) . ? C104 H10C 0.93 . ? C105 C106 1.330(15) . ? C105 H10D 0.93 . ? C106 H10E 0.93 . ? O111 C111 1.303(10) . ? O112 C111 1.236(10) . ? C111 C112 1.503(11) . ? C112 C117 1.348(15) . ? C112 C113 1.415(14) . ? C113 C114 1.383(15) . ? C113 H11A 0.97 . ? C113 H11B 0.97 . ? C117 C116 1.365(14) . ? C117 H11C 0.93 . ? C114 C115 1.46(2) . ? C114 H11D 0.93 . ? C116 C115 1.297(19) . ? C116 H11E 0.93 . ? C115 H11F 0.93 . ? O121 C121 1.264(9) . ? O122 C121 1.263(9) . ? C121 C122 1.490(11) . ? C122 C123 1.399(13) . ? C122 C127 1.413(13) . ? C123 C124 1.379(14) . ? C123 H12C 0.93 . ? C127 C126 1.357(13) . ? C127 H12D 0.93 . ? C124 C125 1.408(17) . ? C124 H12E 0.93 . ? C125 C126 1.368(16) . ? C125 H12F 0.93 . ? C126 H12G 0.93 . ? O131 C131 1.264(9) . ? O132 C131 1.269(9) . ? C131 C132 1.483(11) . ? C132 C133 1.396(12) . ? C132 C137 1.398(12) . ? C133 C134 1.410(13) . ? C133 H13C 0.93 . ? C137 C136 1.375(13) . ? C137 H13D 0.93 . ? C134 C135 1.363(15) . ? C134 H13E 0.93 . ? C136 C135 1.367(14) . ? C136 H13F 0.93 . ? C135 H13G 0.93 . ? O141 C141 1.245(10) . ? O142 C141 1.276(10) . ? C141 C142 1.510(12) . ? C142 C143 1.391(14) . ? C142 C147 1.402(14) . ? C143 C144 1.380(15) . ? C143 H14C 0.93 . ? C147 C146 1.311(16) . ? C147 H14D 0.93 . ? C144 C145 1.41(2) . ? C144 H14E 0.93 . ? C146 C145 1.37(2) . ? C146 H14F 0.93 . ? C145 H14G 0.93 . ? O151 C151 1.268(10) . ? O152 C151 1.270(10) . ? C151 C152 1.484(12) . ? C152 C153 1.390(14) . ? C152 C157 1.406(15) . ? C153 C154 1.411(15) . ? C153 H153 0.93 . ? C157 C156 1.411(17) . ? C157 H15C 0.93 . ? C154 C155 1.41(2) . ? C154 H15D 0.93 . ? C155 C156 1.36(2) . ? C155 H15E 0.93 . ? C156 H15F 0.93 . ? O162 C161 1.10(2) . ? O162 C261 1.31(2) . ? O161 C161 1.21(2) . ? C161 C262 1.60(3) . ? C161 C261 1.68(3) . ? O261 C261 1.31(3) . ? C261 C162 1.50(3) . ? C261 C262 1.79(3) . ? C162 C262 1.01(2) . ? C162 C165 1.44(3) . ? C162 C163 1.88(3) . ? C165 C166 1.33(3) . ? C163 C262 1.10(3) . ? C163 C164 1.41(4) . ? C164 C167 1.12(4) . ? C167 C166 1.19(3) . ? O171 C171 1.227(10) . ? O172 C171 1.273(10) . ? C171 C172 1.522(15) . ? C172 C173 1.387(17) . ? C172 C177 1.42(2) . ? C173 C174 1.38(2) . ? C173 H17A 0.93 . ? C177 C176 1.46(2) . ? C177 H17B 0.93 . ? C175 C176 1.37(3) . ? C175 C174 1.53(3) . ? C175 H17C 0.93 . ? C174 H17D 0.93 . ? C176 H17E 0.93 . ? N7 C182 1.170(16) . ? C181 C182 1.485(16) . ? N9 C186 1.153(16) . ? C185 C186 1.465(15) . ? N502 C501 1.287(16) . ? C501 C500 1.604(17) . ? N200 C201 1.171(17) . ? C202 C201 1.500(16) . ? 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 O11 Cu1 N2 86.4(3) . . ? O11 Cu1 O81 160.6(3) . . ? N2 Cu1 O81 91.8(3) . . ? O11 Cu1 N6 93.9(3) . . ? N2 Cu1 N6 174.4(3) . . ? O81 Cu1 N6 89.7(3) . . ? O11 Cu1 O52 103.9(3) . . ? N2 Cu1 O52 96.5(3) . . ? O81 Cu1 O52 95.5(3) . . ? N6 Cu1 O52 77.9(3) . . ? O162 Cu2 O14 157.9(3) . . ? O162 Cu2 N4 89.6(3) . . ? O14 Cu2 N4 94.8(3) . . ? O162 Cu2 N1 92.3(4) . . ? O14 Cu2 N1 85.3(3) . . ? N4 Cu2 N1 174.6(4) . . ? O162 Cu2 O33 102.0(3) . . ? O14 Cu2 O33 100.1(2) . . ? N4 Cu2 O33 77.4(3) . . ? N1 Cu2 O33 97.3(3) . . ? O4 Fe1 O51 80.3(2) . . ? O4 Fe1 O11 173.2(2) . . ? O51 Fe1 O11 93.2(2) . . ? O4 Fe1 O172 90.3(2) . . ? O51 Fe1 O172 89.3(2) . . ? O11 Fe1 O172 91.6(2) . . ? O4 Fe1 O92 89.7(2) . . ? O51 Fe1 O92 96.8(2) . . ? O11 Fe1 O92 89.1(2) . . ? O172 Fe1 O92 173.8(2) . . ? O4 Fe1 O71 97.0(2) . . ? O51 Fe1 O71 175.4(2) . . ? O11 Fe1 O71 89.6(2) . . ? O172 Fe1 O71 86.9(3) . . ? O92 Fe1 O71 87.0(2) . . ? O3 Fe2 O4 99.9(2) . . ? O3 Fe2 O101 93.5(2) . . ? O4 Fe2 O101 94.9(2) . . ? O3 Fe2 O111 95.7(2) . . ? O4 Fe2 O111 163.9(2) . . ? O101 Fe2 O111 88.2(2) . . ? O3 Fe2 O171 96.8(2) . . ? O4 Fe2 O171 88.0(2) . . ? O101 Fe2 O171 168.6(2) . . ? O111 Fe2 O171 86.1(2) . . ? O3 Fe2 O51 175.4(2) . . ? O4 Fe2 O51 76.5(2) . . ? O101 Fe2 O51 84.0(2) . . ? O111 Fe2 O51 88.2(2) . . ? O171 Fe2 O51 86.0(2) . . ? O4 Fe3 O42 90.4(2) . . ? O4 Fe3 O21 93.5(2) . . ? O42 Fe3 O21 83.1(2) . . ? O4 Fe3 O72 102.2(2) . . ? O42 Fe3 O72 90.3(2) . . ? O21 Fe3 O72 163.0(2) . . ? O4 Fe3 O91 91.2(2) . . ? O42 Fe3 O91 178.3(2) . . ? O21 Fe3 O91 96.3(2) . . ? O72 Fe3 O91 89.8(2) . . ? O4 Fe3 N3 171.0(2) . . ? O42 Fe3 N3 92.0(3) . . ? O21 Fe3 N3 78.2(2) . . ? O72 Fe3 N3 86.4(2) . . ? O91 Fe3 N3 86.3(3) . . ? O3 Fe4 O2 84.9(2) . . ? O3 Fe4 O41 98.8(2) . . ? O2 Fe4 O41 91.6(2) . . ? O3 Fe4 O21 90.8(2) . . ? O2 Fe4 O21 98.1(2) . . ? O41 Fe4 O21 166.9(2) . . ? O3 Fe4 O42 96.1(2) . . ? O2 Fe4 O42 179.0(2) . . ? O41 Fe4 O42 88.1(2) . . ? O21 Fe4 O42 82.0(2) . . ? O3 Fe4 O23 178.8(2) . . ? O2 Fe4 O23 96.3(2) . . ? O41 Fe4 O23 80.8(2) . . ? O21 Fe4 O23 89.3(2) . . ? O42 Fe4 O23 82.7(2) . . ? O3 Fe4 Fe5 42.56(14) . . ? O2 Fe4 Fe5 42.37(14) . . ? O41 Fe4 Fe5 97.49(16) . . ? O21 Fe4 Fe5 95.61(14) . . ? O42 Fe4 Fe5 138.64(16) . . ? O23 Fe4 Fe5 138.65(15) . . ? O2 Fe5 O3 87.1(2) . . ? O2 Fe5 O102 92.8(2) . . ? O3 Fe5 O102 94.4(2) . . ? O2 Fe5 O112 179.0(2) . . ? O3 Fe5 O112 93.2(2) . . ? O102 Fe5 O112 88.1(2) . . ? O2 Fe5 O122 93.9(2) . . ? O3 Fe5 O122 178.8(2) . . ? O102 Fe5 O122 86.3(2) . . ? O112 Fe5 O122 85.8(2) . . ? O2 Fe5 O131 95.3(2) . . ? O3 Fe5 O131 91.8(2) . . ? O102 Fe5 O131 170.1(2) . . ? O112 Fe5 O131 83.8(2) . . ? O122 Fe5 O131 87.4(2) . . ? O2 Fe5 Fe4 43.67(14) . . ? O3 Fe5 Fe4 43.48(15) . . ? O102 Fe5 Fe4 94.46(15) . . ? O112 Fe5 Fe4 136.70(16) . . ? O122 Fe5 Fe4 137.53(16) . . ? O131 Fe5 Fe4 95.34(15) . . ? O2 Fe6 O1 100.1(2) . . ? O2 Fe6 O121 96.1(2) . . ? O1 Fe6 O121 163.4(2) . . ? O2 Fe6 O132 93.2(2) . . ? O1 Fe6 O132 94.8(2) . . ? O121 Fe6 O132 87.8(2) . . ? O2 Fe6 O151 96.4(2) . . ? O1 Fe6 O151 87.6(2) . . ? O121 Fe6 O151 87.0(2) . . ? O132 Fe6 O151 169.5(2) . . ? O2 Fe6 O31 175.4(2) . . ? O1 Fe6 O31 77.0(2) . . ? O121 Fe6 O31 87.1(2) . . ? O132 Fe6 O31 83.5(2) . . ? O151 Fe6 O31 87.2(2) . . ? O1 Fe7 O23 91.2(2) . . ? O1 Fe7 O41 93.9(2) . . ? O23 Fe7 O41 82.9(2) . . ? O1 Fe7 O61 101.8(2) . . ? O23 Fe7 O61 92.5(2) . . ? O41 Fe7 O61 163.7(2) . . ? O1 Fe7 O141 90.6(2) . . ? O23 Fe7 O141 176.2(2) . . ? O41 Fe7 O141 93.7(2) . . ? O61 Fe7 O141 90.4(2) . . ? O1 Fe7 N5 169.7(3) . . ? O23 Fe7 N5 93.6(3) . . ? O41 Fe7 N5 77.8(3) . . ? O61 Fe7 N5 87.0(3) . . ? O141 Fe7 N5 84.1(3) . . ? O1 Fe8 O31 80.4(2) . . ? O1 Fe8 O14 172.3(2) . . ? O31 Fe8 O14 93.2(2) . . ? O1 Fe8 O152 91.6(2) . . ? O31 Fe8 O152 88.4(2) . . ? O14 Fe8 O152 92.5(2) . . ? O1 Fe8 O142 90.3(2) . . ? O31 Fe8 O142 97.4(2) . . ? O14 Fe8 O142 86.3(2) . . ? O152 Fe8 O142 174.1(2) . . ? O1 Fe8 O62 96.5(2) . . ? O31 Fe8 O62 172.5(2) . . ? O14 Fe8 O62 90.3(2) . . ? O152 Fe8 O62 84.8(2) . . ? O142 Fe8 O62 89.4(2) . . ? Fe7 O1 Fe8 121.9(3) . . ? Fe7 O1 Fe6 133.1(3) . . ? Fe8 O1 Fe6 104.7(2) . . ? Fe6 O2 Fe5 123.0(2) . . ? Fe6 O2 Fe4 128.1(3) . . ? Fe5 O2 Fe4 94.0(2) . . ? Fe2 O3 Fe5 123.0(2) . . ? Fe2 O3 Fe4 128.3(2) . . ? Fe5 O3 Fe4 94.0(2) . . ? Fe3 O4 Fe1 121.7(3) . . ? Fe3 O4 Fe2 133.0(3) . . ? Fe1 O4 Fe2 105.1(2) . . ? C1 N1 Cu2 107.3(6) . . ? C2 O14 Cu2 110.1(5) . . ? C2 O14 Fe8 120.4(5) . . ? Cu2 O14 Fe8 128.9(3) . . ? C4 O15 H15 109.5 . . ? O14 C2 C1 107.8(9) . . ? O14 C2 H2A 110.2 . . ? C1 C2 H2A 110.2 . . ? O14 C2 H2B 110.2 . . ? C1 C2 H2B 110.2 . . ? H2A C2 H2B 108.5 . . ? N1 C1 C3 107.4(12) . . ? N1 C1 C2 105.8(8) . . ? C3 C1 C2 110.0(10) . . ? N1 C1 C4 114.4(11) . . ? C3 C1 C4 109.3(12) . . ? C2 C1 C4 109.9(12) . . ? O16A C3 O16 111(2) . . ? O16A C3 C1 111(2) . . ? O16 C3 C1 106.9(14) . . ? O15 C4 C1 108.2(13) . . ? O15 C4 H4A 110.1 . . ? C1 C4 H4A 110.1 . . ? O15 C4 H4B 110.1 . . ? C1 C4 H4B 110.1 . . ? H4A C4 H4B 108.4 . . ? C11 N2 Cu1 109.2(5) . . ? C12 O11 Cu1 111.2(5) . . ? C12 O11 Fe1 116.4(5) . . ? Cu1 O11 Fe1 129.0(3) . . ? C13 O12 H12 109.5 . . ? C14 O13 H13 109.5 . . ? O13 C14 C11 114.7(11) . . ? O13 C14 H14A 108.6 . . ? C11 C14 H14A 108.6 . . ? O13 C14 H14B 108.6 . . ? C11 C14 H14B 108.6 . . ? H14A C14 H14B 107.6 . . ? O12 C13 C11 108.9(9) . . ? O12 C13 H13A 109.9 . . ? C11 C13 H13A 109.9 . . ? O12 C13 H13B 109.9 . . ? C11 C13 H13B 109.9 . . ? H13A C13 H13B 108.3 . . ? O11 C12 C11 115.1(8) . . ? O11 C12 H12A 108.5 . . ? C11 C12 H12A 108.5 . . ? O11 C12 H12B 108.5 . . ? C11 C12 H12B 108.5 . . ? H12A C12 H12B 107.5 . . ? C13 C11 C12 114.0(9) . . ? C13 C11 C14 112.0(9) . . ? C12 C11 C14 106.6(9) . . ? C13 C11 N2 110.2(8) . . ? C12 C11 N2 107.7(8) . . ? C14 C11 N2 106.0(8) . . ? C21 N3 Fe3 111.5(4) . . ? C22 O21 Fe3 115.1(4) . . ? C22 O21 Fe4 119.2(5) . . ? Fe3 O21 Fe4 96.8(2) . . ? C23 O22 H22 109.5 . . ? C24 O23 Fe7 130.2(5) . . ? C24 O23 Fe4 130.4(5) . . ? Fe7 O23 Fe4 97.1(2) . . ? O21 C22 C21 109.4(6) . . ? O21 C22 H22A 109.8 . . ? C21 C22 H22A 109.8 . . ? O21 C22 H22B 109.8 . . ? C21 C22 H22B 109.8 . . ? H22A C22 H22B 108.2 . . ? O22 C23 C21 111.8(8) . . ? O22 C23 H23A 109.3 . . ? C21 C23 H23A 109.3 . . ? O22 C23 H23B 109.3 . . ? C21 C23 H23B 109.3 . . ? H23A C23 H23B 107.9 . . ? O23 C24 C21 113.9(7) . . ? O23 C24 H24A 108.8 . . ? C21 C24 H24A 108.8 . . ? O23 C24 H24B 108.8 . . ? C21 C24 H24B 108.8 . . ? H24A C24 H24B 107.7 . . ? N3 C21 C23 109.1(7) . . ? N3 C21 C22 106.9(6) . . ? C23 C21 C22 109.7(8) . . ? N3 C21 C24 110.9(7) . . ? C23 C21 C24 109.7(7) . . ? C22 C21 C24 110.6(7) . . ? C31 N4 Cu2 114.5(5) . . ? C33 O31 Fe8 121.7(5) . . ? C33 O31 Fe6 131.0(5) . . ? Fe8 O31 Fe6 94.4(2) . . ? O32 C34 O32A 76.7(12) . . ? O32 C34 C31 109.7(11) . . ? O32A C34 C31 112.5(10) . . ? C32 O33 Cu2 111.5(5) . . ? O31 C33 C31 110.9(7) . . ? O31 C33 H33A 109.5 . . ? C31 C33 H33A 109.5 . . ? O31 C33 H33B 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 108.1 . . ? C33 C31 N4 110.0(7) . . ? C33 C31 C34 109.1(7) . . ? N4 C31 C34 112.5(8) . . ? C33 C31 C32 111.7(7) . . ? N4 C31 C32 107.7(7) . . ? C34 C31 C32 105.8(7) . . ? C34 O32 O32A 54.1(9) . . ? C34 O32A O32 49.2(9) . . ? O33 C32 C31 107.3(7) . . ? O33 C32 H32A 110.3 . . ? C31 C32 H32A 110.3 . . ? O33 C32 H32B 110.3 . . ? C31 C32 H32B 110.3 . . ? H32A C32 H32B 108.5 . . ? C41 N5 Fe7 111.6(5) . . ? C42 O42 Fe3 129.9(5) . . ? C42 O42 Fe4 132.4(5) . . ? Fe3 O42 Fe4 97.0(2) . . ? C43 O41 Fe7 113.8(5) . . ? C43 O41 Fe4 118.9(5) . . ? Fe7 O41 Fe4 97.8(2) . . ? C44 O43 H43 109.5 . . ? O42 C42 C41 114.1(7) . . ? O42 C42 H42A 108.7 . . ? C41 C42 H42A 108.7 . . ? O42 C42 H42B 108.7 . . ? C41 C42 H42B 108.7 . . ? H42A C42 H42B 107.6 . . ? O41 C43 C41 111.4(8) . . ? O41 C43 H43A 109.3 . . ? C41 C43 H43A 109.3 . . ? O41 C43 H43B 109.3 . . ? C41 C43 H43B 109.3 . . ? H43A C43 H43B 108 . . ? O43 C44 C41 110.4(8) . . ? O43 C44 H44A 109.6 . . ? C41 C44 H44A 109.6 . . ? O43 C44 H44B 109.6 . . ? C41 C44 H44B 109.6 . . ? H44A C44 H44B 108.1 . . ? C43 C41 C42 112.7(8) . . ? C43 C41 N5 104.2(7) . . ? C42 C41 N5 114.3(9) . . ? C43 C41 C44 109.7(10) . . ? C42 C41 C44 106.9(8) . . ? N5 C41 C44 108.9(8) . . ? C52 O52 Cu1 108.3(6) . . ? C53 O51 Fe1 124.1(5) . . ? C53 O51 Fe2 130.3(5) . . ? Fe1 O51 Fe2 94.6(2) . . ? C51 N6 Cu1 113.7(6) . . ? C54 O53 O53A 47.9(12) . . ? C54 O53A O53 48.0(12) . . ? O53A C54 O53 84.1(15) . . ? O53A C54 C51 116.5(14) . . ? O53 C54 C51 111.3(11) . . ? O51 C53 C51 110.7(7) . . ? O51 C53 H53A 109.5 . . ? C51 C53 H53A 109.5 . . ? O51 C53 H53B 109.5 . . ? C51 C53 H53B 109.5 . . ? H53A C53 H53B 108.1 . . ? C54 C51 N6 112.3(9) . . ? C54 C51 C53 108.2(8) . . ? N6 C51 C53 108.5(7) . . ? C54 C51 C52 108.1(9) . . ? N6 C51 C52 110.5(7) . . ? C53 C51 C52 109.1(9) . . ? O52 C52 C51 110.3(7) . . ? O52 C52 H52A 109.6 . . ? C51 C52 H52A 109.6 . . ? O52 C52 H52B 109.6 . . ? C51 C52 H52B 109.6 . . ? H52A C52 H52B 108.1 . . ? C61 O61 Fe7 128.5(5) . . ? C61 O62 Fe8 135.0(5) . . ? O61 C61 O62 124.7(8) . . ? O61 C61 C62 117.7(7) . . ? O62 C61 C62 117.6(7) . . ? C67 C62 C63 119.1(8) . . ? C67 C62 C61 120.0(8) . . ? C63 C62 C61 121.0(8) . . ? C66 C67 C62 118.5(10) . . ? C66 C67 H67A 120.7 . . ? C62 C67 H67A 120.7 . . ? C65 C66 C67 122.5(11) . . ? C65 C66 H66A 118.8 . . ? C67 C66 H66A 118.8 . . ? C64 C63 C62 120.0(10) . . ? C64 C63 H63A 120 . . ? C62 C63 H63A 120 . . ? C66 C65 C64 117.1(11) . . ? C66 C65 H65A 121.5 . . ? C64 C65 H65A 121.5 . . ? C63 C64 C65 122.6(11) . . ? C63 C64 H64A 118.7 . . ? C65 C64 H64A 118.7 . . ? C71 O71 Fe1 134.9(5) . . ? C71 O72 Fe3 124.7(5) . . ? O71 C71 O72 126.4(7) . . ? O71 C71 C72 117.6(7) . . ? O72 C71 C72 116.1(7) . . ? C77 C72 C73 118.3(7) . . ? C77 C72 C71 120.8(7) . . ? C73 C72 C71 120.8(7) . . ? C74 C73 C72 119.9(9) . . ? C74 C73 H73A 120.1 . . ? C72 C73 H73A 120.1 . . ? C75 C74 C73 121.1(9) . . ? C75 C74 H74A 119.4 . . ? C73 C74 H74A 119.4 . . ? C74 C75 C76 118.4(8) . . ? C74 C75 H75A 120.8 . . ? C76 C75 H75A 120.8 . . ? C76 C77 C72 121.8(9) . . ? C76 C77 H77A 119.1 . . ? C72 C77 H77A 119.1 . . ? C77 C76 C75 120.5(9) . . ? C77 C76 H76A 119.8 . . ? C75 C76 H76A 119.8 . . ? C81 O81 Cu1 113.3(5) . . ? O82 C81 O81 123.5(9) . . ? O82 C81 C82 119.6(9) . . ? O81 C81 C82 116.7(8) . . ? C83 C82 C87 118.7(10) . . ? C83 C82 C81 122.2(9) . . ? C87 C82 C81 119.1(9) . . ? C82 C83 C84 120.7(10) . . ? C82 C83 H83A 119.6 . . ? C84 C83 H83A 119.7 . . ? C85 C84 C83 118.1(12) . . ? C85 C84 H84A 121 . . ? C83 C84 H84A 121 . . ? C85 C86 C87 118.6(13) . . ? C85 C86 H86A 120.7 . . ? C87 C86 H86A 120.7 . . ? C82 C87 C86 120.8(12) . . ? C82 C87 H87A 119.6 . . ? C86 C87 H87A 119.6 . . ? C86 C85 C84 123.2(12) . . ? C86 C85 H85A 118.4 . . ? C84 C85 H85A 118.4 . . ? C91 O91 Fe3 131.9(6) . . ? C91 O92 Fe1 127.3(5) . . ? O92 C91 O91 126.2(8) . . ? O92 C91 C92 116.4(8) . . ? O91 C91 C92 117.4(8) . . ? C97 C92 C93 119.0(10) . . ? C97 C92 C91 121.3(9) . . ? C93 C92 C91 119.8(9) . . ? C94 C93 C92 118.9(13) . . ? C94 C93 H93A 120.5 . . ? C92 C93 H93A 120.5 . . ? C96 C97 C92 118.7(11) . . ? C96 C97 H97A 120.7 . . ? C92 C97 H97A 120.7 . . ? C95 C96 C97 122.5(13) . . ? C95 C96 H96A 118.8 . . ? C97 C96 H96A 118.8 . . ? C96 C95 C94 118.1(12) . . ? C96 C95 H95A 120.9 . . ? C94 C95 H95A 120.9 . . ? C93 C94 C95 122.7(14) . . ? C93 C94 H94A 118.7 . . ? C95 C94 H94A 118.7 . . ? C101 O101 Fe2 135.2(5) . . ? C101 O102 Fe5 128.8(5) . . ? O101 C101 O102 124.5(7) . . ? O101 C101 C102 116.3(7) . . ? O102 C101 C102 119.1(7) . . ? C103 C102 C107 117.1(9) . . ? C103 C102 C101 121.3(8) . . ? C107 C102 C101 121.5(8) . . ? C104 C103 C102 123.7(10) . . ? C104 C103 H10A 118.2 . . ? C102 C103 H10A 118.2 . . ? C106 C107 C102 120.4(10) . . ? C106 C107 H10B 119.8 . . ? C102 C107 H10B 119.8 . . ? C103 C104 C105 117.2(10) . . ? C103 C104 H10C 121.4 . . ? C105 C104 H10C 121.4 . . ? C106 C105 C104 121.0(10) . . ? C106 C105 H10D 119.5 . . ? C104 C105 H10D 119.5 . . ? C105 C106 C107 120.5(11) . . ? C105 C106 H10E 119.7 . . ? C107 C106 H10E 119.7 . . ? C111 O111 Fe2 126.8(5) . . ? C111 O112 Fe5 135.9(5) . . ? O112 C111 O111 126.2(7) . . ? O112 C111 C112 119.0(8) . . ? O111 C111 C112 114.8(8) . . ? C117 C112 C113 120.3(9) . . ? C117 C112 C111 122.8(9) . . ? C113 C112 C111 116.7(9) . . ? C114 C113 C112 118.0(13) . . ? C114 C113 H11A 107.8 . . ? C112 C113 H11A 107.8 . . ? C114 C113 H11B 107.8 . . ? C112 C113 H11B 107.8 . . ? H11A C113 H11B 107.2 . . ? C112 C117 C116 122.5(13) . . ? C112 C117 H11C 118.7 . . ? C116 C117 H11C 118.7 . . ? C113 C114 C115 117.6(12) . . ? C113 C114 H11D 121.2 . . ? C115 C114 H11D 121.2 . . ? C115 C116 C117 119.2(14) . . ? C115 C116 H11E 120.4 . . ? C117 C116 H11E 120.4 . . ? C116 C115 C114 122.4(11) . . ? C116 C115 H11F 118.8 . . ? C114 C115 H11F 118.8 . . ? C121 O121 Fe6 129.0(5) . . ? C121 O122 Fe5 135.3(5) . . ? O122 C121 O121 125.6(7) . . ? O122 C121 C122 118.0(7) . . ? O121 C121 C122 116.3(7) . . ? C123 C122 C127 120.5(8) . . ? C123 C122 C121 119.5(8) . . ? C127 C122 C121 119.9(8) . . ? C124 C123 C122 119.0(11) . . ? C124 C123 H12C 120.5 . . ? C122 C123 H12C 120.5 . . ? C126 C127 C122 118.7(10) . . ? C126 C127 H12D 120.6 . . ? C122 C127 H12D 120.6 . . ? C123 C124 C125 120.1(11) . . ? C123 C124 H12E 120 . . ? C125 C124 H12E 120 . . ? C126 C125 C124 119.5(10) . . ? C126 C125 H12F 120.2 . . ? C124 C125 H12F 120.2 . . ? C127 C126 C125 122.1(11) . . ? C127 C126 H12G 119 . . ? C125 C126 H12G 119 . . ? C131 O131 Fe5 128.0(5) . . ? C131 O132 Fe6 135.2(5) . . ? O131 C131 O132 125.8(7) . . ? O131 C131 C132 117.9(7) . . ? O132 C131 C132 116.3(7) . . ? C133 C132 C137 119.0(8) . . ? C133 C132 C131 119.9(7) . . ? C137 C132 C131 121.1(7) . . ? C132 C133 C134 120.0(9) . . ? C132 C133 H13C 120 . . ? C134 C133 H13C 120 . . ? C136 C137 C132 119.8(9) . . ? C136 C137 H13D 120.1 . . ? C132 C137 H13D 120.1 . . ? C135 C134 C133 118.9(10) . . ? C135 C134 H13E 120.5 . . ? C133 C134 H13E 120.5 . . ? C135 C136 C137 120.7(10) . . ? C135 C136 H13F 119.6 . . ? C137 C136 H13F 119.6 . . ? C134 C135 C136 121.4(9) . . ? C134 C135 H13G 119.3 . . ? C136 C135 H13G 119.3 . . ? C141 O141 Fe7 132.2(6) . . ? C141 O142 Fe8 128.9(5) . . ? O141 C141 O142 126.4(9) . . ? O141 C141 C142 117.9(9) . . ? O142 C141 C142 115.7(8) . . ? C143 C142 C147 121.5(10) . . ? C143 C142 C141 119.8(9) . . ? C147 C142 C141 118.7(10) . . ? C144 C143 C142 117.2(12) . . ? C144 C143 H14C 121.4 . . ? C142 C143 H14C 121.4 . . ? C146 C147 C142 120.3(14) . . ? C146 C147 H14D 119.9 . . ? C142 C147 H14D 119.9 . . ? C143 C144 C145 119.8(14) . . ? C143 C144 H14E 120.1 . . ? C145 C144 H14E 120.1 . . ? C147 C146 C145 120.8(14) . . ? C147 C146 H14F 119.6 . . ? C145 C146 H14F 119.6 . . ? C146 C145 C144 120.3(12) . . ? C146 C145 H14G 119.9 . . ? C144 C145 H14G 119.9 . . ? C151 O151 Fe6 128.5(5) . . ? C151 O152 Fe8 126.7(5) . . ? O151 C151 O152 124.5(8) . . ? O151 C151 C152 118.9(8) . . ? O152 C151 C152 116.6(8) . . ? C153 C152 C157 121.4(10) . . ? C153 C152 C151 120.9(9) . . ? C157 C152 C151 117.6(10) . . ? C152 C153 C154 118.4(13) . . ? C152 C153 H153 120.8 . . ? C154 C153 H153 120.8 . . ? C152 C157 C156 120.1(14) . . ? C152 C157 H15C 119.9 . . ? C156 C157 H15C 119.9 . . ? C155 C154 C153 118.7(15) . . ? C155 C154 H15D 120.6 . . ? C153 C154 H15D 120.6 . . ? C156 C155 C154 123.2(14) . . ? C156 C155 H15E 118.4 . . ? C154 C155 H15E 118.4 . . ? C155 C156 C157 117.7(16) . . ? C155 C156 H15F 121.1 . . ? C157 C156 H15F 121.1 . . ? C161 O162 C261 87.9(16) . . ? C161 O162 Cu2 130.0(12) . . ? C261 O162 Cu2 141.8(12) . . ? O162 C161 O161 128(2) . . ? O162 C161 C262 117.3(18) . . ? O161 C161 C262 114.9(19) . . ? O162 C161 C261 51.2(12) . . ? O161 C161 C261 179(2) . . ? C262 C161 C261 66.1(14) . . ? O261 C261 O162 116(2) . . ? O261 C261 C162 116(2) . . ? O162 C261 C162 128(2) . . ? O261 C261 C161 156(2) . . ? O162 C261 C161 40.9(10) . . ? C162 C261 C161 87.6(16) . . ? O261 C261 C262 147(2) . . ? O162 C261 C262 95.5(16) . . ? C162 C261 C262 34.5(10) . . ? C161 C261 C262 54.6(12) . . ? C262 C162 C165 141(2) . . ? C262 C162 C261 89(2) . . ? C165 C162 C261 129.2(19) . . ? C262 C162 C163 28.9(16) . . ? C165 C162 C163 112.4(17) . . ? C261 C162 C163 114.8(17) . . ? C166 C165 C162 115(2) . . ? C262 C163 C164 132(3) . . ? C262 C163 C162 26.4(15) . . ? C164 C163 C162 106(2) . . ? C167 C164 C163 119(4) . . ? C164 C167 C166 139(3) . . ? C167 C166 C165 125(2) . . ? C162 C262 C163 125(3) . . ? C162 C262 C161 114(2) . . ? C163 C262 C161 121(3) . . ? C162 C262 C261 56.8(17) . . ? C163 C262 C261 159(3) . . ? C161 C262 C261 59.3(13) . . ? C171 O171 Fe2 127.3(6) . . ? C171 O172 Fe1 125.8(5) . . ? O171 C171 O172 127.3(8) . . ? O171 C171 C172 118.2(9) . . ? O172 C171 C172 113.8(9) . . ? C173 C172 C177 118.2(13) . . ? C173 C172 C171 120.5(12) . . ? C177 C172 C171 121.2(12) . . ? C174 C173 C172 119.5(15) . . ? C174 C173 H17A 120.2 . . ? C172 C173 H17A 120.2 . . ? C172 C177 C176 120.2(16) . . ? C172 C177 H17B 119.9 . . ? C176 C177 H17B 119.9 . . ? C176 C175 C174 109(2) . . ? C176 C175 H17C 125.6 . . ? C174 C175 H17C 125.6 . . ? C173 C174 C175 126(2) . . ? C173 C174 H17D 116.9 . . ? C175 C174 H17D 116.9 . . ? C175 C176 C177 124.4(19) . . ? C175 C176 H17E 117.8 . . ? C177 C176 H17E 117.8 . . ? N7 C182 C181 175(3) . . ? N9 C186 C185 162(2) . . ? N502 C501 C500 167(3) . . ? N200 C201 C202 147(3) . . ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 2.011 _refine_diff_density_min -0.88 _refine_diff_density_rms 0.142 # Attachment 'Fe14.cif' data_jm2 _database_code_depnum_ccdc_archive 'CCDC 738891' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? # Given Formula = C146 H278 Fe14 N12 O70 # Found Formula = C146 H252 Fe14 N12 O70 _chemical_formula_sum 'C146 H278 Fe14 N12 O70' _chemical_formula_weight 4103.74 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.404(2) _cell_length_b 28.015(3) _cell_length_c 28.977(5) _cell_angle_alpha 114.028(2) _cell_angle_beta 97.097(2) _cell_angle_gamma 102.894(2) _cell_volume 10104(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.363 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4342 _exptl_absorpt_coefficient_mu 1.055 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.496 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'CrystalClear 1.4.0 (Rigaku, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; 'Rigaku R-AXIS RAPID IP Image Plate diffractometer' ; _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 80792 _diffrn_reflns_av_R_equivalents 0.0684 _diffrn_reflns_av_sigmaI/netI 0.1039 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 26.39 _reflns_number_total 40285 _reflns_number_gt 23340 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrystalClear 1.4.0 (Rigaku, 2008)' _computing_cell_refinement 'CrystalClear 1.4.0 (Rigaku, 2008)' _computing_data_reduction 'CrystalClear 1.4.0 (Rigaku, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The structure contains a large number of independant non-hydrogen atoms. Some of the coordinated ligands show a large degree of thermal motion. Of these, some are only stable when modelled with isotropic thermal ellipsoids (C71-C74, N6, O43, C100-C104, PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......11, PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C74). Some show very elongated thermal ellipsoids as would be expected for a librating group (C30-C32, C35-C37, C60-C62, C107-C109,C117-C119, C122-C124 PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ...10.00 Ratio PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ...7.67 Ratio PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ...8.59 Ratio PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C73 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C72 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C101 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C106 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C116 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C121 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C29 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C34 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C49 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C59 PLAT213_ALERT_2_A Atom C36 has ADP max/min Ratio ....6.10 prola PLAT213_ALERT_2_A Atom C37 has ADP max/min Ratio ... 5.40 prola PLAT213_ALERT_2_A Atom C60 has ADP max/min Ratio ....5.70 prola PLAT213_ALERT_2_A Atom C61 has ADP max/min Ratio ....5.80 prola PLAT213_ALERT_2_B Atom C119 has ADP max/min Ratio ....4.80 prola PLAT213_ALERT_2_B Atom C62 has ADP max/min Ratio ....4.20 prola PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O17 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O23 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C86 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C100 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C40 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C54 PLAT234_ALERT_4_A Large Hirshfeld Difference C116 -- C119 .. 0.32 Ang. PLAT234_ALERT_4_A Large Hirshfeld Difference C121 -- C124 .. 0.37 Ang. PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C30 -- C31 ..1.94 Ang. PLAT360_ALERT_2_B Short C(sp3)-C(sp3) Bond C34 - C36 ...1.24 Ang PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C60 -- C61 ..1.82 Ang.). Attempts to convert these atoms into disordered methyl groups split over two sites resulted in an unstable refinement. There is a large amount of disordered solvent in this structure. This solvent has been modelled where possible (PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of 219.00 A**3, PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density. 3.29 eA-3). Application of constraints have been applied to solvent molecules - the acetonitrile molecules have had the C-C and CN distances constrained to take values of 1.54 and 1.16 Ang respectively. The CH3 groups of the solvent pivalic acid molecules have been constrained to take tetrahedral geometry by forcing the C-C bonds and the C..C interatomic distances to take similar values for the atoms C131, C132, C133, and C144 and C101, C102, C103, C104. Hydrogen atoms have been added to the structure where possible. They have been added to all carbon atoms which do not exhibit disorder or are not part of solvent molecules. (CHEMW03_ALERT_2_C WARNING: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.95 <> 1.05 >From the CIF: _cell_formula_units_Z 2 >From the CIF: _chemical_formula_weight 4103.74 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 146.00 1753.61 H 1.01 0.00 0.00 N 14.01 12.00 168.08 O 16.00 70.00 1119.93 Fe 55.85 14.00 781.86 Calculated formula weight 3823.48 DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 3.292 Test value = 2.600 PLAT430_ALERT_2_A Short Inter D...A Contact O9 .. O68 .. 2.51 Ang. PLAT430_ALERT_2_A Short Inter D...A Contact O42 .. O66 .. 2.37 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O43 .. O67 .. 2.58 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O67 .. N6 .. 2.67 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact O19 .. C126 .. 2.86 Ang.) ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 40285 _refine_ls_number_parameters 1982 _refine_ls_number_restraints 28 _refine_ls_R_factor_all 0.1715 _refine_ls_R_factor_gt 0.1163 _refine_ls_wR_factor_ref 0.3579 _refine_ls_wR_factor_gt 0.3062 _refine_ls_goodness_of_fit_ref 1.200 _refine_ls_restrained_S_all 1.202 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe5 Fe 0.92193(6) 0.13084(4) 0.00224(4) 0.0324(2) Uani 1 1 d . . . Fe6 Fe 0.93609(7) 0.00794(4) -0.07484(3) 0.0322(2) Uani 1 1 d . . . Fe7 Fe 0.95425(7) 0.06873(4) 0.06107(3) 0.0328(2) Uani 1 1 d . . . Fe4 Fe 1.07618(7) 0.23731(4) 0.01584(4) 0.0402(2) Uani 1 1 d . . . Fe2 Fe 1.33610(8) 0.28051(4) 0.06872(5) 0.0485(3) Uani 1 1 d . . . Fe3 Fe 1.25422(8) 0.31038(5) -0.01016(5) 0.0505(3) Uani 1 1 d . . . Fe1 Fe 1.36993(12) 0.33708(6) 0.20097(6) 0.0722(4) Uani 1 1 d . . . O1 O 0.9322(3) 0.05963(18) -0.01002(17) 0.0336(9) Uani 1 1 d . . . O2 O 1.2106(3) 0.26231(19) 0.0220(2) 0.0428(11) Uani 1 1 d . . . N1 N 1.1011(4) 0.2546(3) 0.0992(2) 0.0456(14) Uani 1 1 d . . . C1 C 1.0088(6) 0.2449(3) 0.1160(3) 0.0497(18) Uani 1 1 d . . . C2 C 0.9920(6) 0.1922(3) 0.1214(3) 0.0471(17) Uani 1 1 d . . . H2A H 1.0444 0.1969 0.1488 0.057 Uiso 1 1 calc R . . H2B H 0.9307 0.1848 0.1316 0.057 Uiso 1 1 calc R . . C3 C 0.9251(6) 0.2406(3) 0.0741(3) 0.0486(17) Uani 1 1 d . . . H3A H 0.8622 0.2232 0.0780 0.058 Uiso 1 1 calc R . . H3B H 0.9261 0.2770 0.0787 0.058 Uiso 1 1 calc R . . C4 C 1.0086(9) 0.2918(4) 0.1682(4) 0.075(3) Uani 1 1 d . . . H4A H 0.9417 0.2936 0.1694 0.090 Uiso 1 1 calc R . . O3 O 0.9367(3) 0.2092(2) 0.02345(19) 0.0416(11) Uani 1 1 d . . . O4 O 0.9884(3) 0.14666(19) 0.07450(18) 0.0379(10) Uani 1 1 d . . . O5 O 1.0538(15) 0.2933(6) 0.2121(5) 0.104(6) Uani 0.50 1 d P . . O5A O 1.0674(14) 0.3398(6) 0.1789(6) 0.093(5) Uani 0.50 1 d P . . N2 N 1.0182(4) 0.0658(2) -0.0978(2) 0.0371(12) Uani 1 1 d . . . C5 C 0.8487(5) -0.0390(3) 0.0669(3) 0.0395(15) Uani 1 1 d . . . C6 C 1.1213(5) 0.0873(3) -0.0683(3) 0.0380(14) Uani 1 1 d . . . C7 C 1.1280(5) 0.1305(3) -0.0125(3) 0.0369(14) Uani 1 1 d . . . H7A H 1.1202 0.1126 0.0099 0.044 Uiso 1 1 calc R . . H7B H 1.1923 0.1575 0.0013 0.044 Uiso 1 1 calc R . . C8 C 1.1867(6) 0.1161(3) -0.0931(3) 0.0491(18) Uani 1 1 d . . . H8A H 1.1751 0.1508 -0.0866 0.059 Uiso 1 1 calc R . . H8B H 1.2552 0.1234 -0.0776 0.059 Uiso 1 1 calc R . . O6 O 1.0539(3) 0.15734(19) -0.01224(18) 0.0371(10) Uani 1 1 d . . . O7 O 0.9205(3) -0.00993(18) 0.05076(17) 0.0352(10) Uani 1 1 d . . . O8 O 1.1655(5) 0.0817(3) -0.1488(2) 0.0625(16) Uani 1 1 d . . . H8 H 1.2016 0.0621 -0.1549 0.094 Uiso 1 1 calc R . . N3 N 1.3729(6) 0.4509(3) 0.0762(3) 0.066(2) Uani 1 1 d . . . C9 C 1.4589(6) 0.3826(3) 0.0623(4) 0.061(2) Uani 1 1 d . . . H9A H 1.5001 0.3640 0.0421 0.074 Uiso 1 1 calc R . . H9B H 1.4915 0.3986 0.0988 0.074 Uiso 1 1 calc R . . C10 C 1.4465(8) 0.4281(3) 0.0483(4) 0.069(3) Uani 1 1 d . . . C11 C 1.5423(7) 0.4728(4) 0.0672(4) 0.069(2) Uani 1 1 d . . . H11A H 1.5941 0.4567 0.0571 0.083 Uiso 1 1 calc R . . H11B H 1.5381 0.4967 0.0509 0.083 Uiso 1 1 calc R . . C12 C 1.4062(7) 0.4070(4) -0.0092(4) 0.073(3) Uani 1 1 d . . . H12A H 1.3982 0.4375 -0.0154 0.088 Uiso 1 1 calc R . . H12B H 1.4546 0.3938 -0.0272 0.088 Uiso 1 1 calc R . . O9 O 1.3166(5) 0.3649(2) -0.0316(2) 0.0620(15) Uani 1 1 d . . . O10 O 1.3669(4) 0.3437(2) 0.0524(2) 0.0560(14) Uani 1 1 d . . . O11 O 1.5657(6) 0.5040(3) 0.1220(3) 0.086(2) Uani 1 1 d . . . H11 H 1.5991 0.5353 0.1301 0.129 Uiso 1 1 calc R . . O12 O 0.8386(3) 0.1026(2) -0.07110(19) 0.0411(11) Uani 1 1 d . . . O13 O 0.8084(3) 0.0117(2) -0.10834(18) 0.0411(11) Uani 1 1 d . . . C13 C 0.7845(5) 0.0538(3) -0.1019(3) 0.0380(15) Uani 1 1 d . . . C14 C 0.6861(6) 0.0450(3) -0.1345(3) 0.0484(18) Uani 1 1 d . . . C15 C 0.6072(7) 0.0066(6) -0.1218(6) 0.104(5) Uani 1 1 d . . . H15A H 0.6215 -0.0274 -0.1302 0.156 Uiso 1 1 calc R . . H15B H 0.5433 -0.0004 -0.1420 0.156 Uiso 1 1 calc R . . H15C H 0.6085 0.0241 -0.0854 0.156 Uiso 1 1 calc R . . C16 C 0.6873(9) 0.0180(5) -0.1911(4) 0.089(4) Uani 1 1 d . . . H16A H 0.7355 0.0422 -0.1981 0.133 Uiso 1 1 calc R . . H16B H 0.6238 0.0101 -0.2122 0.133 Uiso 1 1 calc R . . H16C H 0.7034 -0.0155 -0.1990 0.133 Uiso 1 1 calc R . . C17 C 0.6624(7) 0.0993(4) -0.1207(4) 0.066(3) Uani 1 1 d . . . H17A H 0.7101 0.1230 -0.1286 0.100 Uiso 1 1 calc R . . H17B H 0.6640 0.1167 -0.0843 0.100 Uiso 1 1 calc R . . H17C H 0.5982 0.0922 -0.1408 0.100 Uiso 1 1 calc R . . O14 O 0.9821(4) 0.0977(2) 0.13952(18) 0.0446(11) Uani 1 1 d . . . O15 O 1.0702(4) 0.0451(2) 0.15121(18) 0.0446(12) Uani 1 1 d . . . C18 C 1.0270(6) 0.0818(3) 0.1673(3) 0.0460(17) Uani 1 1 d . . . C19 C 1.0317(7) 0.1069(4) 0.2253(3) 0.062(2) Uani 1 1 d . . . C20 C 0.9823(10) 0.1534(4) 0.2395(4) 0.086(4) Uani 1 1 d . . . H20A H 1.0177 0.1818 0.2321 0.129 Uiso 1 1 calc R . . H20B H 0.9829 0.1684 0.2758 0.129 Uiso 1 1 calc R . . H20C H 0.9157 0.1388 0.2192 0.129 Uiso 1 1 calc R . . C21 C 1.1383(9) 0.1291(5) 0.2547(4) 0.089(3) Uani 1 1 d . . . H21A H 1.1718 0.1581 0.2476 0.134 Uiso 1 1 calc R . . H21B H 1.1683 0.1002 0.2437 0.134 Uiso 1 1 calc R . . H21C H 1.1423 0.1430 0.2913 0.134 Uiso 1 1 calc R . . C22 C 0.9784(8) 0.0604(4) 0.2371(3) 0.074(3) Uani 1 1 d . . . H22A H 1.0112 0.0328 0.2284 0.110 Uiso 1 1 calc R . . H22B H 0.9118 0.0445 0.2167 0.110 Uiso 1 1 calc R . . H22C H 0.9789 0.0750 0.2734 0.110 Uiso 1 1 calc R . . O16 O 1.3109(4) 0.2187(2) 0.0880(2) 0.0520(13) Uani 1 1 d . . . O17 O 1.3404(8) 0.2554(3) 0.1734(3) 0.104(3) Uani 1 1 d . . . C23 C 1.3331(6) 0.2167(3) 0.1305(3) 0.0537(19) Uani 1 1 d . . . C24 C 1.3519(5) 0.1671(3) 0.1319(3) 0.0497(18) Uani 1 1 d . . . C25 C 1.4591(6) 0.1840(4) 0.1602(4) 0.067(2) Uani 1 1 d . . . H25A H 1.4704 0.2129 0.1946 0.100 Uiso 1 1 calc R . . H25B H 1.5006 0.1966 0.1414 0.100 Uiso 1 1 calc R . . H25C H 1.4738 0.1531 0.1624 0.100 Uiso 1 1 calc R . . C26 C 1.3343(6) 0.1202(3) 0.0767(3) 0.0537(19) Uani 1 1 d . . . H26A H 1.2668 0.1092 0.0588 0.081 Uiso 1 1 calc R . . H26B H 1.3495 0.0896 0.0793 0.081 Uiso 1 1 calc R . . H26C H 1.3757 0.1327 0.0578 0.081 Uiso 1 1 calc R . . C27 C 1.2868(7) 0.1475(4) 0.1619(4) 0.068(2) Uani 1 1 d . . . H27A H 1.2983 0.1765 0.1962 0.102 Uiso 1 1 calc R . . H27B H 1.3015 0.1166 0.1642 0.102 Uiso 1 1 calc R . . H27C H 1.2192 0.1368 0.1441 0.102 Uiso 1 1 calc R . . O18 O 1.2481(6) 0.3348(3) 0.2346(3) 0.083(2) Uani 1 1 d . . . O19 O 1.3922(8) 0.3432(4) 0.2752(3) 0.108(3) Uani 1 1 d . . . C28 C 1.3010(12) 0.3417(4) 0.2763(5) 0.092(4) Uani 1 1 d . . . C29 C 1.2645(11) 0.3447(5) 0.3230(4) 0.094(4) Uani 1 1 d . . . C30 C 1.352(2) 0.3728(11) 0.3704(8) 0.240(14) Uani 1 1 d . . . H30A H 1.4164 0.3884 0.3666 0.288 Uiso 1 1 calc R . . H30B H 1.3513 0.3617 0.3981 0.288 Uiso 1 1 calc R . . C31 C 1.241(3) 0.3925(12) 0.3469(12) 0.30(2) Uani 1 1 d . . . H31A H 1.1876 0.3921 0.3641 0.362 Uiso 1 1 calc R . . H31B H 1.2524 0.4187 0.3327 0.362 Uiso 1 1 calc R . . C32 C 1.238(2) 0.2876(8) 0.3217(8) 0.222(12) Uani 1 1 d . . . H32A H 1.1817 0.2634 0.2939 0.334 Uiso 1 1 calc R . . H32B H 1.2248 0.2907 0.3542 0.334 Uiso 1 1 calc R . . H32C H 1.2927 0.2730 0.3161 0.334 Uiso 1 1 calc R . . O20 O 1.4047(6) 0.4170(3) 0.2327(3) 0.096(2) Uani 1 1 d . . . O21 O 1.3710(6) 0.4363(3) 0.1665(3) 0.084(2) Uani 1 1 d . . . C33 C 1.4019(9) 0.4492(4) 0.2134(4) 0.080(3) Uani 1 1 d . . . C34 C 1.4418(17) 0.5095(5) 0.2483(6) 0.138(7) Uani 1 1 d . . . C35 C 1.4158(15) 0.5436(6) 0.2280(8) 0.184(11) Uani 1 1 d . . . H35A H 1.3477 0.5408 0.2265 0.276 Uiso 1 1 calc R . . H35B H 1.4267 0.5325 0.1936 0.276 Uiso 1 1 calc R . . H35C H 1.4551 0.5808 0.2500 0.276 Uiso 1 1 calc R . . C36 C 1.530(3) 0.5246(7) 0.2701(18) 0.58(5) Uani 1 1 d . . . H36A H 1.5512 0.5635 0.2918 0.864 Uiso 1 1 calc R . . H36B H 1.5676 0.5159 0.2443 0.864 Uiso 1 1 calc R . . H36C H 1.5398 0.5062 0.2911 0.864 Uiso 1 1 calc R . . C37 C 1.389(5) 0.5155(10) 0.2905(16) 0.63(6) Uani 1 1 d . . . H37A H 1.3202 0.5076 0.2767 0.946 Uiso 1 1 calc R . . H37B H 1.4145 0.5523 0.3179 0.946 Uiso 1 1 calc R . . H37C H 1.3982 0.4903 0.3040 0.946 Uiso 1 1 calc R . . O22 O 1.4838(4) 0.3042(3) 0.1073(3) 0.0657(17) Uani 1 1 d . . . O23 O 1.5038(6) 0.3402(4) 0.1926(3) 0.119(3) Uani 1 1 d . . . C38 C 1.5358(7) 0.3269(4) 0.1517(4) 0.073(3) Uani 1 1 d . . . C39 C 1.6852(11) 0.4011(7) 0.1814(7) 0.146(7) Uani 1 1 d . . . H39A H 1.7552 0.4137 0.1870 0.218 Uiso 1 1 calc R . . H39B H 1.6673 0.4167 0.2139 0.218 Uiso 1 1 calc R . . H39C H 1.6547 0.4122 0.1577 0.218 Uiso 1 1 calc R . . C40 C 1.6491(7) 0.3357(5) 0.1573(5) 0.092(4) Uani 1 1 d . . . C41 C 1.6695(10) 0.3103(10) 0.1058(6) 0.173(10) Uani 1 1 d . . . H41A H 1.6475 0.2711 0.0923 0.260 Uiso 1 1 calc R . . H41B H 1.7388 0.3223 0.1088 0.260 Uiso 1 1 calc R . . H41C H 1.6356 0.3208 0.0826 0.260 Uiso 1 1 calc R . . C42 C 1.6883(9) 0.3184(6) 0.1948(6) 0.119(5) Uani 1 1 d . . . H42A H 1.6674 0.2791 0.1798 0.178 Uiso 1 1 calc R . . H42B H 1.6646 0.3331 0.2256 0.178 Uiso 1 1 calc R . . H42C H 1.7587 0.3316 0.2037 0.178 Uiso 1 1 calc R . . O24 O 1.3261(4) 0.2591(2) -0.0515(2) 0.0543(13) Uani 1 1 d . . . O25 O 1.3859(4) 0.2346(2) 0.0077(2) 0.0552(14) Uani 1 1 d . . . C43 C 1.3799(6) 0.2371(3) -0.0347(4) 0.058(2) Uani 1 1 d . . . C44 C 1.4504(8) 0.2148(5) -0.0689(4) 0.076(3) Uani 1 1 d . . . C45 C 1.4850(10) 0.1741(7) -0.0520(6) 0.128(6) Uani 1 1 d . . . H45A H 1.4295 0.1434 -0.0596 0.193 Uiso 1 1 calc R . . H45B H 1.5146 0.1923 -0.0154 0.193 Uiso 1 1 calc R . . H45C H 1.5320 0.1614 -0.0708 0.193 Uiso 1 1 calc R . . C46 C 1.5338(8) 0.2643(6) -0.0585(5) 0.107(4) Uani 1 1 d . . . H46A H 1.5087 0.2880 -0.0694 0.160 Uiso 1 1 calc R . . H46B H 1.5810 0.2526 -0.0776 0.160 Uiso 1 1 calc R . . H46C H 1.5646 0.2837 -0.0220 0.160 Uiso 1 1 calc R . . C47 C 1.3988(9) 0.1867(5) -0.1243(5) 0.088(3) Uani 1 1 d . . . H47A H 1.3780 0.2122 -0.1340 0.133 Uiso 1 1 calc R . . H47B H 1.3426 0.1572 -0.1300 0.133 Uiso 1 1 calc R . . H47C H 1.4423 0.1722 -0.1450 0.133 Uiso 1 1 calc R . . O26 O 1.0230(4) 0.2210(2) -0.0600(2) 0.0488(12) Uani 1 1 d . . . O27 O 1.1417(4) 0.2771(3) -0.0722(3) 0.0643(16) Uani 1 1 d . . . C48 C 1.0625(6) 0.2379(3) -0.0886(3) 0.0511(19) Uani 1 1 d . . . C49 C 1.0149(7) 0.2113(4) -0.1457(3) 0.057(2) Uani 1 1 d . . . C50 C 0.9230(12) 0.1618(7) -0.1619(5) 0.144(7) Uani 1 1 d . . . H50A H 0.9407 0.1354 -0.1525 0.216 Uiso 1 1 calc R . . H50B H 0.8972 0.1454 -0.1989 0.216 Uiso 1 1 calc R . . H50C H 0.8742 0.1741 -0.1445 0.216 Uiso 1 1 calc R . . C51 C 1.0839(11) 0.1885(7) -0.1754(5) 0.127(6) Uani 1 1 d . . . H51A H 1.1434 0.2172 -0.1668 0.191 Uiso 1 1 calc R . . H51B H 1.0547 0.1723 -0.2120 0.191 Uiso 1 1 calc R . . H51C H 1.0986 0.1609 -0.1666 0.191 Uiso 1 1 calc R . . C52 C 0.9862(12) 0.2513(5) -0.1614(5) 0.111(5) Uani 1 1 d . . . H52A H 1.0434 0.2812 -0.1534 0.167 Uiso 1 1 calc R . . H52B H 0.9398 0.2649 -0.1427 0.167 Uiso 1 1 calc R . . H52C H 0.9570 0.2336 -0.1981 0.167 Uiso 1 1 calc R . . O28 O 0.7906(3) 0.1191(2) 0.02300(19) 0.0411(11) Uani 1 1 d . . . O29 O 0.8122(4) 0.0672(2) 0.0634(2) 0.0440(11) Uani 1 1 d . . . C53 C 0.7637(5) 0.0930(3) 0.0486(3) 0.0453(17) Uani 1 1 d . . . C54 C 0.6692(7) 0.0951(5) 0.0660(4) 0.070(3) Uani 1 1 d . . . C55 C 0.6043(7) 0.1135(6) 0.0365(5) 0.090(4) Uani 1 1 d . . . H55A H 0.5829 0.0868 0.0006 0.135 Uiso 1 1 calc R . . H55B H 0.6402 0.1482 0.0392 0.135 Uiso 1 1 calc R . . H55C H 0.5482 0.1172 0.0508 0.135 Uiso 1 1 calc R . . C56 C 0.7049(10) 0.1398(8) 0.1253(5) 0.131(7) Uani 1 1 d . . . H56A H 0.7378 0.1747 0.1274 0.197 Uiso 1 1 calc R . . H56B H 0.7492 0.1292 0.1441 0.197 Uiso 1 1 calc R . . H56C H 0.6492 0.1424 0.1402 0.197 Uiso 1 1 calc R . . C57 C 0.6151(8) 0.0387(7) 0.0606(8) 0.149(8) Uani 1 1 d . . . H57A H 0.5949 0.0126 0.0245 0.224 Uiso 1 1 calc R . . H57B H 0.5585 0.0409 0.0747 0.224 Uiso 1 1 calc R . . H57C H 0.6581 0.0273 0.0792 0.224 Uiso 1 1 calc R . . O30 O 1.0542(4) 0.3131(2) 0.0397(2) 0.0551(14) Uani 1 1 d . . . O31 O 1.1848(4) 0.3664(2) 0.0324(3) 0.0609(15) Uani 1 1 d . . . C58 C 1.1046(7) 0.3587(3) 0.0461(4) 0.063(2) Uani 1 1 d . . . C59 C 1.0687(10) 0.4074(5) 0.0723(8) 0.123(6) Uani 1 1 d . . . C60 C 0.9719(16) 0.3937(8) 0.057(2) 0.47(4) Uani 1 1 d . . . H60A H 0.9349 0.3554 0.0355 0.560 Uiso 1 1 calc R . . H60B H 0.9425 0.4203 0.0533 0.560 Uiso 1 1 calc R . . C61 C 1.056(5) 0.4130(15) 0.1183(15) 0.56(5) Uani 1 1 d . . . H61A H 1.0695 0.4496 0.1463 0.676 Uiso 1 1 calc R . . H61B H 1.0619 0.3847 0.1285 0.676 Uiso 1 1 calc R . . C62 C 1.109(2) 0.4529(7) 0.0623(10) 0.260(17) Uani 1 1 d . . . H62A H 1.0830 0.4822 0.0800 0.391 Uiso 1 1 calc R . . H62B H 1.0923 0.4417 0.0256 0.391 Uiso 1 1 calc R . . H62C H 1.1792 0.4652 0.0747 0.391 Uiso 1 1 calc R . . O32 O 1.0863(3) 0.05540(18) 0.05923(17) 0.0335(9) Uani 1 1 d . . . O33 O 1.3048(4) 0.3289(2) 0.1340(2) 0.0556(14) Uani 1 1 d . . . Fe14 Fe 0.46413(7) 0.07407(4) 0.56113(3) 0.0369(2) Uani 1 1 d . . . Fe12 Fe 0.42239(7) 0.12918(4) 0.49644(4) 0.0375(2) Uani 1 1 d . . . Fe13 Fe 0.42586(7) 0.00180(4) 0.42386(3) 0.0371(2) Uani 1 1 d . . . Fe11 Fe 0.57586(8) 0.23000(4) 0.49823(4) 0.0449(3) Uani 1 1 d . . . Fe9 Fe 0.83816(9) 0.27136(5) 0.54416(5) 0.0571(3) Uani 1 1 d . . . Fe10 Fe 0.74899(11) 0.28257(6) 0.45390(5) 0.0659(4) Uani 1 1 d . . . Fe8 Fe 0.89779(12) 0.35344(6) 0.67284(6) 0.0732(4) Uani 1 1 d . . . O70 O 0.4334(3) 0.05909(19) 0.48878(17) 0.0384(10) Uani 1 1 d . . . O34 O 0.7088(4) 0.2491(2) 0.4980(2) 0.0538(13) Uani 1 1 d . . . N4 N 0.4999(5) 0.0537(2) 0.3934(2) 0.0428(14) Uani 1 1 d . . . O35 O 0.5497(4) 0.1504(2) 0.47489(18) 0.0425(11) Uani 1 1 d . . . O36 O 0.4295(3) -0.00276(19) 0.55591(17) 0.0387(10) Uani 1 1 d . . . O37 O 0.6339(5) 0.0592(3) 0.3325(2) 0.0644(16) Uani 1 1 d . . . H37 H 0.6606 0.0352 0.3276 0.097 Uiso 1 1 calc R . . C63 C 0.6218(5) 0.1229(3) 0.4741(3) 0.0418(16) Uani 1 1 d . . . H63A H 0.6183 0.1085 0.4993 0.050 Uiso 1 1 calc R . . H63B H 0.6865 0.1488 0.4839 0.050 Uiso 1 1 calc R . . C64 C 0.3622(6) -0.0279(3) 0.5765(3) 0.0451(17) Uani 1 1 d . . . C65 C 0.6058(6) 0.0751(3) 0.4189(3) 0.0456(17) Uani 1 1 d . . . C66 C 0.6619(7) 0.0970(4) 0.3861(3) 0.058(2) Uani 1 1 d . . . H66A H 0.6497 0.1310 0.3902 0.070 Uiso 1 1 calc R . . H66B H 0.7317 0.1049 0.3990 0.070 Uiso 1 1 calc R . . N5 N 0.6122(5) 0.2546(3) 0.5820(2) 0.0493(15) Uani 1 1 d . . . O38 O 0.4394(4) 0.2075(2) 0.51206(18) 0.0458(12) Uani 1 1 d . . . O39 O 0.4982(4) 0.1508(2) 0.56896(17) 0.0409(11) Uani 1 1 d . . . O40 O 0.5916(6) 0.3059(3) 0.6979(3) 0.0341(19) Uani 0.50 1 d P . . O40A O 0.5854(18) 0.3448(8) 0.6578(8) 0.125(7) Uani 0.50 1 d P . . C67 C 0.5073(6) 0.1999(3) 0.6147(3) 0.0487(18) Uani 1 1 d . . . H67A H 0.5623 0.2063 0.6416 0.058 Uiso 1 1 calc R . . H67B H 0.4484 0.1953 0.6274 0.058 Uiso 1 1 calc R . . C68 C 0.5347(8) 0.3004(4) 0.6545(3) 0.061(2) Uani 1 1 d . . . H68A H 0.4700 0.3030 0.6601 0.073 Uiso 1 1 calc R . . C69 C 0.5230(6) 0.2497(3) 0.6037(3) 0.0487(18) Uani 1 1 d . . . C70 C 0.4370(6) 0.2435(3) 0.5631(3) 0.053(2) Uani 1 1 d . . . H70A H 0.3758 0.2293 0.5706 0.063 Uiso 1 1 calc R . . H70B H 0.4395 0.2792 0.5650 0.063 Uiso 1 1 calc R . . N6 N 0.8903(9) 0.4232(5) 0.5107(5) 0.115(4) Uiso 1 1 d . . . O41 O 0.8669(5) 0.3231(3) 0.5132(3) 0.0679(16) Uani 1 1 d . . . O42 O 0.8033(8) 0.3267(4) 0.4187(4) 0.114(3) Uani 1 1 d . . . C71 C 0.9615(8) 0.3500(5) 0.5101(4) 0.079(3) Uiso 1 1 d . . . H71A H 0.9925 0.3229 0.4915 0.095 Uiso 1 1 calc R . . H71B H 1.0032 0.3735 0.5448 0.095 Uiso 1 1 calc R . . C72 C 0.9481(10) 0.3841(5) 0.4814(5) 0.095(4) Uiso 1 1 d D . . C73 C 0.8831(16) 0.3456(9) 0.4234(9) 0.167(8) Uiso 1 1 d . . . H73A H 0.9104 0.3393 0.3948 0.201 Uiso 1 1 calc R . . O43 O 1.0647(18) 0.4621(10) 0.5468(11) 0.292(11) Uiso 1 1 d D . . C74 C 1.047(2) 0.4302(12) 0.4919(12) 0.37(2) Uiso 1 1 d D . . H74A H 1.1001 0.4146 0.4827 0.441 Uiso 1 1 calc R . . H74B H 1.0383 0.4514 0.4732 0.441 Uiso 1 1 calc R . . O44 O 0.3311(4) 0.0957(2) 0.42411(19) 0.0452(12) Uani 1 1 d . . . O45 O 0.2945(4) 0.0044(2) 0.39264(19) 0.0478(12) Uani 1 1 d . . . C75 C 0.2740(5) 0.0469(3) 0.3963(3) 0.0433(16) Uani 1 1 d . . . C76 C 0.1763(6) 0.0388(4) 0.3636(3) 0.059(2) Uani 1 1 d . . . C77 C 0.1582(7) 0.0926(4) 0.3747(4) 0.067(3) Uani 1 1 d . . . H77A H 0.1560 0.1108 0.4105 0.100 Uiso 1 1 calc R . . H77B H 0.0967 0.0864 0.3527 0.100 Uiso 1 1 calc R . . H77C H 0.2102 0.1152 0.3681 0.100 Uiso 1 1 calc R . . C78 C 0.1802(9) 0.0096(5) 0.3062(3) 0.084(4) Uani 1 1 d . . . H78A H 0.2304 0.0329 0.2992 0.126 Uiso 1 1 calc R . . H78B H 0.1179 0.0018 0.2840 0.126 Uiso 1 1 calc R . . H78C H 0.1949 -0.0240 0.2995 0.126 Uiso 1 1 calc R . . C79 C 0.0976(7) 0.0031(5) 0.3750(5) 0.095(4) Uani 1 1 d . . . H79A H 0.0955 0.0217 0.4107 0.142 Uiso 1 1 calc R . . H79B H 0.1115 -0.0307 0.3686 0.142 Uiso 1 1 calc R . . H79C H 0.0353 -0.0045 0.3528 0.142 Uiso 1 1 calc R . . O46 O 0.5909(4) 0.0566(2) 0.65277(18) 0.0461(12) Uani 1 1 d . . . O47 O 0.5029(4) 0.1090(2) 0.64025(18) 0.0464(12) Uani 1 1 d . . . C80 C 0.5514(6) 0.0946(3) 0.6691(2) 0.0427(16) Uani 1 1 d . . . C81 C 0.5615(7) 0.1244(3) 0.7279(3) 0.056(2) Uani 1 1 d . . . C82 C 0.6687(8) 0.1390(5) 0.7562(3) 0.080(3) Uani 1 1 d . . . H82A H 0.6875 0.1061 0.7471 0.120 Uiso 1 1 calc R . . H82B H 0.6755 0.1570 0.7931 0.120 Uiso 1 1 calc R . . H82C H 0.7103 0.1631 0.7461 0.120 Uiso 1 1 calc R . . C83 C 0.5283(10) 0.1755(4) 0.7419(4) 0.093(4) Uani 1 1 d . . . H83A H 0.4611 0.1653 0.7238 0.139 Uiso 1 1 calc R . . H83B H 0.5687 0.2001 0.7320 0.139 Uiso 1 1 calc R . . H83C H 0.5341 0.1933 0.7788 0.139 Uiso 1 1 calc R . . C84 C 0.4973(8) 0.0846(4) 0.7424(3) 0.078(3) Uani 1 1 d . . . H84A H 0.4301 0.0752 0.7247 0.117 Uiso 1 1 calc R . . H84B H 0.5036 0.1014 0.7793 0.117 Uiso 1 1 calc R . . H84C H 0.5174 0.0521 0.7323 0.117 Uiso 1 1 calc R . . O48 O 0.2969(4) 0.1224(2) 0.52295(19) 0.0447(12) Uani 1 1 d . . . O49 O 0.3252(4) 0.0751(2) 0.56725(19) 0.0444(11) Uani 1 1 d . . . C85 C 0.2741(6) 0.0985(3) 0.5505(3) 0.0472(17) Uani 1 1 d . . . C86 C 0.1779(6) 0.0986(4) 0.5670(4) 0.063(2) Uani 1 1 d . . . C87 C 0.2077(9) 0.1414(7) 0.6254(4) 0.119(6) Uani 1 1 d . . . H87A H 0.2398 0.1769 0.6286 0.179 Uiso 1 1 calc R . . H87B H 0.2517 0.1312 0.6448 0.179 Uiso 1 1 calc R . . H87C H 0.1501 0.1425 0.6388 0.179 Uiso 1 1 calc R . . C88 C 0.1127(8) 0.1162(6) 0.5363(5) 0.096(4) Uani 1 1 d . . . H88A H 0.0937 0.0898 0.5003 0.145 Uiso 1 1 calc R . . H88B H 0.1476 0.1513 0.5396 0.145 Uiso 1 1 calc R . . H88C H 0.0552 0.1188 0.5496 0.145 Uiso 1 1 calc R . . C89 C 0.1271(9) 0.0409(6) 0.5609(7) 0.121(6) Uani 1 1 d . . . H89A H 0.1091 0.0149 0.5248 0.181 Uiso 1 1 calc R . . H89B H 0.0694 0.0413 0.5742 0.181 Uiso 1 1 calc R . . H89C H 0.1714 0.0305 0.5800 0.181 Uiso 1 1 calc R . . O50 O 0.8085(4) 0.2200(2) 0.5757(2) 0.0556(14) Uani 1 1 d . . . O51 O 0.8843(5) 0.2744(3) 0.6588(3) 0.0747(19) Uani 1 1 d . . . C90 C 0.8481(7) 0.2278(4) 0.6202(4) 0.060(2) Uani 1 1 d . . . C91 C 0.8554(6) 0.1772(4) 0.6285(3) 0.057(2) Uani 1 1 d . . . C92 C 0.8450(7) 0.1285(4) 0.5766(4) 0.064(2) Uani 1 1 d . . . H92A H 0.7825 0.1194 0.5539 0.096 Uiso 1 1 calc R . . H92B H 0.8495 0.0976 0.5824 0.096 Uiso 1 1 calc R . . H92C H 0.8964 0.1379 0.5608 0.096 Uiso 1 1 calc R . . C93 C 0.9553(8) 0.1918(5) 0.6657(5) 0.098(4) Uani 1 1 d . . . H93A H 0.9598 0.1605 0.6708 0.146 Uiso 1 1 calc R . . H93B H 0.9606 0.2218 0.6986 0.146 Uiso 1 1 calc R . . H93C H 1.0075 0.2020 0.6507 0.146 Uiso 1 1 calc R . . C94 C 0.7747(9) 0.1644(5) 0.6523(4) 0.089(3) Uani 1 1 d . . . H94A H 0.7130 0.1553 0.6290 0.134 Uiso 1 1 calc R . . H94B H 0.7811 0.1956 0.6844 0.134 Uiso 1 1 calc R . . H94C H 0.7773 0.1338 0.6590 0.134 Uiso 1 1 calc R . . O52 O 0.9417(6) 0.3724(3) 0.7511(3) 0.088(2) Uani 1 1 d . . . O53 O 0.7875(6) 0.3495(3) 0.7132(3) 0.080(2) Uani 1 1 d . . . C95 C 0.8541(9) 0.3615(4) 0.7538(4) 0.075(3) Uani 1 1 d . . . C96 C 0.8218(10) 0.3628(5) 0.8020(4) 0.088(3) Uani 1 1 d . . . C97 C 0.7532(12) 0.3923(6) 0.8153(5) 0.119(5) Uani 1 1 d . . . H97A H 0.6967 0.3764 0.7866 0.179 Uiso 1 1 calc R . . H97B H 0.7828 0.4299 0.8232 0.179 Uiso 1 1 calc R . . H97C H 0.7335 0.3906 0.8452 0.179 Uiso 1 1 calc R . . C98 C 0.7780(11) 0.3022(5) 0.7887(5) 0.105(4) Uani 1 1 d . . . H98A H 0.7198 0.2862 0.7609 0.157 Uiso 1 1 calc R . . H98B H 0.7616 0.2995 0.8188 0.157 Uiso 1 1 calc R . . H98C H 0.8251 0.2831 0.7780 0.157 Uiso 1 1 calc R . . C99 C 0.9207(11) 0.3895(6) 0.8503(5) 0.124(5) Uani 1 1 d . . . H99A H 0.9492 0.4274 0.8591 0.186 Uiso 1 1 calc R . . H99B H 0.9675 0.3701 0.8399 0.186 Uiso 1 1 calc R . . H99C H 0.9028 0.3864 0.8801 0.186 Uiso 1 1 calc R . . O54 O 0.9203(6) 0.4328(3) 0.6940(3) 0.090(2) Uani 1 1 d . . . O55 O 0.8918(9) 0.4339(4) 0.6174(4) 0.125(3) Uani 1 1 d . . . C100 C 0.9212(9) 0.4554(5) 0.6647(5) 0.089(3) Uiso 1 1 d . . . C101 C 0.9578(13) 0.5173(9) 0.6904(8) 0.158(7) Uiso 1 1 d D . . C102 C 0.9672(12) 0.5439(7) 0.6550(7) 0.140(6) Uiso 1 1 d D . . H10A H 1.0239 0.5399 0.6413 0.209 Uiso 1 1 calc R . . H10B H 0.9740 0.5822 0.6741 0.209 Uiso 1 1 calc R . . H10C H 0.9096 0.5268 0.6267 0.209 Uiso 1 1 calc R . . C103 C 0.873(2) 0.5279(19) 0.7156(14) 0.43(3) Uiso 1 1 d D . . H10D H 0.8842 0.5666 0.7345 0.652 Uiso 1 1 calc R . . H10E H 0.8682 0.5117 0.7390 0.652 Uiso 1 1 calc R . . H10F H 0.8128 0.5119 0.6891 0.652 Uiso 1 1 calc R . . C104 C 1.0497(19) 0.5345(13) 0.7290(11) 0.312(18) Uiso 1 1 d D . . H10G H 1.0993 0.5235 0.7115 0.468 Uiso 1 1 calc R . . H10H H 1.0396 0.5176 0.7516 0.468 Uiso 1 1 calc R . . H10I H 1.0703 0.5736 0.7491 0.468 Uiso 1 1 calc R . . O56 O 0.9871(5) 0.2939(3) 0.5790(3) 0.0748(18) Uani 1 1 d . . . O57 O 1.0297(6) 0.3571(3) 0.6580(3) 0.095(2) Uani 1 1 d . . . C105 C 1.0505(8) 0.3263(5) 0.6179(5) 0.077(3) Uani 1 1 d . . . C106 C 1.1565(8) 0.3310(6) 0.6200(6) 0.093(4) Uani 1 1 d . . . C107 C 1.1687(14) 0.2852(11) 0.5812(14) 0.32(2) Uani 1 1 d . . . H10J H 1.2375 0.2896 0.5838 0.475 Uiso 1 1 calc R . . H10K H 1.1384 0.2810 0.5478 0.475 Uiso 1 1 calc R . . H10L H 1.1388 0.2533 0.5852 0.475 Uiso 1 1 calc R . . C108 C 1.2057(16) 0.3794(13) 0.6198(19) 0.40(3) Uani 1 1 d . . . H10M H 1.2734 0.3814 0.6209 0.607 Uiso 1 1 calc R . . H10N H 1.2012 0.4099 0.6496 0.607 Uiso 1 1 calc R . . H10O H 1.1765 0.3803 0.5886 0.607 Uiso 1 1 calc R . . C109 C 1.1993(14) 0.3204(12) 0.6633(9) 0.208(12) Uani 1 1 d . . . H10P H 1.2673 0.3232 0.6643 0.313 Uiso 1 1 calc R . . H10Q H 1.1645 0.2842 0.6576 0.313 Uiso 1 1 calc R . . H10R H 1.1936 0.3469 0.6958 0.313 Uiso 1 1 calc R . . O58 O 0.8231(5) 0.2293(3) 0.4194(3) 0.0752(18) Uani 1 1 d . . . O59 O 0.8783(4) 0.2148(3) 0.4865(3) 0.0681(17) Uani 1 1 d . . . C110 C 0.8704(7) 0.2073(4) 0.4398(4) 0.067(2) Uani 1 1 d . . . C111 C 0.9313(9) 0.1721(6) 0.4076(6) 0.094(4) Uani 1 1 d . . . C112 C 0.8780(10) 0.1434(6) 0.3505(5) 0.112(5) Uani 1 1 d . . . H11C H 0.8720 0.1703 0.3387 0.169 Uiso 1 1 calc R . . H11D H 0.8138 0.1205 0.3461 0.169 Uiso 1 1 calc R . . H11E H 0.9143 0.1213 0.3305 0.169 Uiso 1 1 calc R . . C113 C 0.9424(10) 0.1286(6) 0.4278(5) 0.107(4) Uani 1 1 d . . . H11F H 0.9771 0.1473 0.4638 0.161 Uiso 1 1 calc R . . H11G H 0.9784 0.1062 0.4077 0.161 Uiso 1 1 calc R . . H11H H 0.8786 0.1059 0.4241 0.161 Uiso 1 1 calc R . . C114 C 1.0241(10) 0.2129(7) 0.4139(7) 0.133(6) Uani 1 1 d . . . H11I H 1.0094 0.2372 0.4005 0.199 Uiso 1 1 calc R . . H11J H 1.0659 0.1942 0.3952 0.199 Uiso 1 1 calc R . . H11K H 1.0568 0.2336 0.4502 0.199 Uiso 1 1 calc R . . O60 O 0.5154(4) 0.2121(3) 0.4227(2) 0.0594(15) Uani 1 1 d . . . O61 O 0.6372(6) 0.2403(3) 0.3913(2) 0.0755(19) Uani 1 1 d . . . C115 C 0.5510(8) 0.2163(4) 0.3868(3) 0.064(2) Uani 1 1 d . . . C116 C 0.4850(9) 0.1912(5) 0.3327(4) 0.079(3) Uani 1 1 d . . . C117 C 0.5297(13) 0.1568(7) 0.2944(5) 0.145(7) Uani 1 1 d . . . H11L H 0.5369 0.1273 0.3020 0.218 Uiso 1 1 calc R . . H11M H 0.5931 0.1785 0.2961 0.218 Uiso 1 1 calc R . . H11N H 0.4885 0.1421 0.2601 0.218 Uiso 1 1 calc R . . C118 C 0.4736(16) 0.2379(7) 0.3203(5) 0.183(11) Uani 1 1 d . . . H11O H 0.5373 0.2607 0.3238 0.275 Uiso 1 1 calc R . . H11P H 0.4412 0.2594 0.3441 0.275 Uiso 1 1 calc R . . H11Q H 0.4353 0.2231 0.2853 0.275 Uiso 1 1 calc R . . C119 C 0.3978(17) 0.1485(13) 0.3266(6) 0.285(19) Uani 1 1 d . . . H11R H 0.4174 0.1221 0.3354 0.428 Uiso 1 1 calc R . . H11S H 0.3601 0.1307 0.2912 0.428 Uiso 1 1 calc R . . H11T H 0.3586 0.1649 0.3493 0.428 Uiso 1 1 calc R . . O62 O 0.5644(5) 0.3071(3) 0.5175(2) 0.0631(16) Uani 1 1 d . . . O63 O 0.6820(5) 0.3415(3) 0.4850(3) 0.0675(16) Uani 1 1 d . . . C120 C 0.6162(8) 0.3457(4) 0.5088(4) 0.067(3) Uani 1 1 d . . . C121 C 0.5909(9) 0.3992(5) 0.5277(5) 0.082(3) Uani 1 1 d . . . C122 C 0.6719(14) 0.4456(6) 0.5483(11) 0.228(14) Uani 1 1 d . . . H12C H 0.7093 0.4492 0.5801 0.342 Uiso 1 1 calc R . . H12D H 0.6504 0.4773 0.5554 0.342 Uiso 1 1 calc R . . H12E H 0.7121 0.4422 0.5238 0.342 Uiso 1 1 calc R . . C123 C 0.5137(15) 0.3978(7) 0.5580(8) 0.157(8) Uani 1 1 d . . . H12F H 0.5429 0.4028 0.5919 0.235 Uiso 1 1 calc R . . H12G H 0.4636 0.3630 0.5399 0.235 Uiso 1 1 calc R . . H12H H 0.4852 0.4266 0.5614 0.235 Uiso 1 1 calc R . . C124 C 0.5259(19) 0.3946(13) 0.4766(12) 0.268(17) Uani 1 1 d . . . H12I H 0.5659 0.3955 0.4526 0.402 Uiso 1 1 calc R . . H12J H 0.4992 0.4249 0.4857 0.402 Uiso 1 1 calc R . . H12K H 0.4733 0.3608 0.4606 0.402 Uiso 1 1 calc R . . O64 O 0.5932(3) 0.05761(19) 0.55522(17) 0.0381(10) Uani 1 1 d . . . O65 O 0.8156(5) 0.3302(2) 0.6049(2) 0.0624(15) Uani 1 1 d . . . O66 O 0.7132(10) 0.3654(6) 0.3769(6) 0.168(5) Uiso 1 1 d . . . O67 O 0.8049(10) 0.4521(6) 0.4433(6) 0.172(5) Uiso 1 1 d . . . C125 C 0.7329(18) 0.4177(11) 0.3927(10) 0.187(9) Uiso 1 1 d . . . C126 C 0.5899(17) 0.4056(9) 0.3329(10) 0.181(8) Uiso 1 1 d . . . C127 C 0.6732(15) 0.4443(9) 0.3678(8) 0.150(6) Uiso 1 1 d . . . C128 C 0.7485(16) 0.4693(9) 0.3457(9) 0.170(8) Uiso 1 1 d . . . C129 C 0.664(2) 0.4985(12) 0.4096(12) 0.219(11) Uiso 1 1 d . . . O68 O 0.6773(6) 0.6864(4) 0.1246(4) 0.105(3) Uiso 1 1 d . . . O69 O 0.6489(7) 0.6033(4) 0.1280(4) 0.122(3) Uiso 1 1 d . . . C130 C 0.6526(11) 0.6546(6) 0.1479(6) 0.112(4) Uiso 1 1 d . . . C131 C 0.6199(12) 0.6785(7) 0.1984(8) 0.162(7) Uiso 1 1 d D . . C132 C 0.6212(15) 0.6443(9) 0.2318(10) 0.202(10) Uiso 1 1 d D . . C133 C 0.5105(14) 0.6842(9) 0.1854(10) 0.194(9) Uiso 1 1 d D . . C134 C 0.7009(16) 0.7386(9) 0.2326(11) 0.240(12) Uiso 1 1 d D . . N201 N 0.2972(8) 0.0167(4) 0.8288(4) 0.102(3) Uiso 1 1 d D . . C201 C 0.3409(8) -0.0733(4) 0.7736(4) 0.075(3) Uiso 1 1 d D . . C202 C 0.3163(8) -0.0226(4) 0.8048(4) 0.075(3) Uiso 1 1 d D . . N301 N 0.7711(7) 0.9961(4) 0.3134(4) 0.090(3) Uiso 1 1 d D . . C302 C 0.7947(7) 0.9585(4) 0.2908(4) 0.071(2) Uiso 1 1 d D . . C301 C 0.8267(8) 0.9108(5) 0.2614(5) 0.085(3) Uiso 1 1 d D . . N401 N 0.8006(10) 0.2474(6) 0.9661(6) 0.126(4) Uiso 1 1 d D . . C401 C 0.7844(14) 0.2645(8) 0.9346(7) 0.143(6) Uiso 1 1 d D . . C402 C 0.7393(17) 0.2584(9) 0.8845(8) 0.189(9) Uiso 1 1 d D . . N501 N 0.2984(9) 0.2517(5) 0.4547(5) 0.114(4) Uiso 1 1 d D . . C501 C 0.2597(12) 0.2892(6) 0.4551(7) 0.128(5) Uiso 1 1 d D . . C502 C 0.2237(11) 0.3359(6) 0.4658(6) 0.119(5) Uiso 1 1 d D . . C601 C 0.3068(14) 0.5666(8) 0.0458(8) 0.151(7) Uiso 1 1 d D . . N601 N 0.3544(11) 0.5423(6) 0.0564(6) 0.141(5) Uiso 1 1 d D . . C602 C 0.2567(19) 0.6001(11) 0.0259(11) 0.226(11) Uiso 1 1 d D . . N701 N 0.182(2) 0.4505(12) 0.7889(11) 0.292(13) Uiso 1 1 d D . . C701 C 0.190(3) 0.4750(14) 0.8348(11) 0.289(17) Uiso 1 1 d D . . C702 C 0.1950(16) 0.5177(9) 0.8893(9) 0.169(8) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe5 0.0343(5) 0.0392(5) 0.0340(5) 0.0225(4) 0.0087(4) 0.0178(4) Fe6 0.0379(5) 0.0402(5) 0.0280(5) 0.0208(4) 0.0070(4) 0.0189(4) Fe7 0.0381(5) 0.0418(5) 0.0299(5) 0.0223(4) 0.0097(4) 0.0206(4) Fe4 0.0408(5) 0.0376(5) 0.0504(6) 0.0250(5) 0.0097(4) 0.0175(4) Fe2 0.0453(6) 0.0441(6) 0.0594(7) 0.0287(5) 0.0046(5) 0.0137(5) Fe3 0.0551(7) 0.0481(6) 0.0578(7) 0.0340(6) 0.0114(5) 0.0142(5) Fe1 0.0850(10) 0.0735(9) 0.0550(8) 0.0277(7) 0.0026(7) 0.0277(8) O1 0.035(2) 0.044(2) 0.035(2) 0.026(2) 0.0097(18) 0.0187(19) O2 0.043(3) 0.039(2) 0.054(3) 0.028(2) 0.007(2) 0.015(2) N1 0.047(3) 0.047(3) 0.042(3) 0.020(3) 0.007(3) 0.015(3) C1 0.068(5) 0.044(4) 0.039(4) 0.016(3) 0.013(4) 0.025(4) C2 0.067(5) 0.048(4) 0.035(4) 0.019(3) 0.016(3) 0.027(4) C3 0.050(4) 0.048(4) 0.054(5) 0.023(4) 0.016(3) 0.023(3) C4 0.096(8) 0.067(6) 0.056(6) 0.014(5) 0.016(5) 0.039(6) O3 0.039(3) 0.044(3) 0.046(3) 0.020(2) 0.012(2) 0.021(2) O4 0.042(2) 0.042(2) 0.036(2) 0.020(2) 0.010(2) 0.020(2) O5 0.181(18) 0.081(10) 0.045(8) 0.022(7) 0.033(10) 0.043(11) O5A 0.140(14) 0.060(9) 0.072(10) 0.018(7) 0.010(9) 0.048(9) N2 0.046(3) 0.044(3) 0.035(3) 0.026(3) 0.010(2) 0.022(3) C5 0.042(4) 0.049(4) 0.050(4) 0.035(3) 0.024(3) 0.024(3) C6 0.043(4) 0.046(4) 0.041(4) 0.027(3) 0.018(3) 0.024(3) C7 0.033(3) 0.044(4) 0.052(4) 0.032(3) 0.017(3) 0.023(3) C8 0.062(5) 0.053(4) 0.058(5) 0.039(4) 0.028(4) 0.030(4) O6 0.038(2) 0.043(2) 0.045(3) 0.027(2) 0.014(2) 0.022(2) O7 0.039(2) 0.044(2) 0.036(2) 0.027(2) 0.0127(19) 0.018(2) O8 0.095(5) 0.073(4) 0.067(4) 0.052(3) 0.053(3) 0.053(3) N3 0.079(5) 0.052(4) 0.076(5) 0.033(4) 0.026(4) 0.024(4) C9 0.062(5) 0.049(5) 0.074(6) 0.034(4) 0.014(4) 0.007(4) C10 0.101(7) 0.046(5) 0.058(5) 0.030(4) 0.010(5) 0.013(5) C11 0.072(6) 0.065(6) 0.067(6) 0.031(5) 0.018(5) 0.010(5) C12 0.078(6) 0.054(5) 0.072(6) 0.032(5) 0.008(5) -0.011(5) O9 0.078(4) 0.048(3) 0.062(4) 0.034(3) 0.012(3) 0.009(3) O10 0.048(3) 0.049(3) 0.067(4) 0.033(3) 0.004(3) 0.001(2) O11 0.101(6) 0.065(4) 0.071(5) 0.032(4) 0.002(4) -0.004(4) O12 0.039(2) 0.056(3) 0.043(3) 0.032(2) 0.010(2) 0.022(2) O13 0.042(3) 0.050(3) 0.040(3) 0.027(2) 0.003(2) 0.020(2) C13 0.035(3) 0.047(4) 0.037(4) 0.024(3) 0.004(3) 0.016(3) C14 0.049(4) 0.053(4) 0.046(4) 0.023(4) -0.002(3) 0.026(3) C15 0.040(5) 0.126(10) 0.167(14) 0.096(10) 0.002(6) 0.017(6) C16 0.122(9) 0.090(7) 0.044(5) 0.015(5) -0.018(5) 0.064(7) C17 0.068(6) 0.064(5) 0.066(6) 0.027(5) -0.008(4) 0.036(5) O14 0.057(3) 0.057(3) 0.031(2) 0.025(2) 0.012(2) 0.028(2) O15 0.063(3) 0.051(3) 0.034(3) 0.024(2) 0.012(2) 0.033(2) C18 0.059(4) 0.051(4) 0.033(4) 0.020(3) 0.013(3) 0.022(4) C19 0.093(7) 0.074(6) 0.036(4) 0.031(4) 0.018(4) 0.043(5) C20 0.160(11) 0.088(7) 0.046(5) 0.038(5) 0.046(6) 0.077(8) C21 0.119(9) 0.084(7) 0.039(5) 0.017(5) -0.003(5) 0.015(7) C22 0.113(8) 0.084(7) 0.044(5) 0.038(5) 0.028(5) 0.044(6) O16 0.061(3) 0.049(3) 0.054(3) 0.030(3) 0.005(3) 0.021(3) O17 0.191(9) 0.085(5) 0.063(5) 0.041(4) 0.025(5) 0.079(6) C23 0.064(5) 0.048(4) 0.047(5) 0.020(4) 0.007(4) 0.021(4) C24 0.043(4) 0.067(5) 0.047(4) 0.033(4) 0.005(3) 0.022(4) C25 0.054(5) 0.066(5) 0.082(7) 0.039(5) -0.003(4) 0.021(4) C26 0.059(5) 0.061(5) 0.051(5) 0.030(4) 0.011(4) 0.026(4) C27 0.075(6) 0.082(6) 0.064(6) 0.044(5) 0.030(5) 0.028(5) O18 0.119(6) 0.070(4) 0.058(4) 0.027(3) 0.013(4) 0.034(4) O19 0.157(9) 0.126(7) 0.055(4) 0.037(5) 0.022(5) 0.079(7) C28 0.153(12) 0.057(6) 0.078(8) 0.033(6) 0.029(8) 0.048(7) C29 0.161(12) 0.075(7) 0.047(6) 0.021(5) 0.030(7) 0.049(8) C30 0.28(3) 0.27(3) 0.097(15) 0.059(18) 0.023(18) -0.01(3) C31 0.60(6) 0.31(3) 0.30(3) 0.24(3) 0.35(4) 0.36(4) C32 0.39(4) 0.133(16) 0.16(2) 0.063(15) 0.13(2) 0.09(2) O20 0.122(6) 0.073(5) 0.068(5) 0.033(4) -0.007(4) 0.000(4) O21 0.122(6) 0.064(4) 0.069(5) 0.029(4) 0.033(4) 0.030(4) C33 0.096(8) 0.063(6) 0.047(6) 0.009(5) 0.007(5) -0.005(5) C34 0.25(2) 0.045(6) 0.082(9) 0.024(6) 0.005(11) -0.003(9) C35 0.194(18) 0.084(10) 0.175(18) -0.016(11) -0.069(15) 0.065(11) C36 0.52(5) 0.063(11) 0.77(8) 0.12(2) -0.56(6) -0.08(2) C37 1.25(14) 0.106(18) 0.38(5) -0.02(2) 0.63(8) -0.05(4) O22 0.050(3) 0.064(4) 0.079(4) 0.038(3) -0.004(3) 0.010(3) O23 0.090(6) 0.178(10) 0.065(5) 0.039(6) -0.006(4) 0.043(6) C38 0.056(5) 0.078(7) 0.069(7) 0.031(6) -0.006(5) 0.005(5) C39 0.098(11) 0.168(16) 0.168(17) 0.104(14) -0.016(10) 0.005(10) C40 0.051(6) 0.101(9) 0.101(9) 0.038(7) -0.008(6) 0.005(6) C41 0.056(7) 0.35(3) 0.102(12) 0.089(16) 0.024(7) 0.052(12) C42 0.069(7) 0.147(13) 0.149(13) 0.091(11) -0.012(8) 0.023(8) O24 0.055(3) 0.055(3) 0.064(4) 0.038(3) 0.018(3) 0.015(3) O25 0.058(3) 0.060(3) 0.061(4) 0.035(3) 0.018(3) 0.028(3) C43 0.046(4) 0.051(5) 0.074(6) 0.028(4) 0.016(4) 0.010(4) C44 0.077(7) 0.086(7) 0.077(7) 0.039(6) 0.034(6) 0.037(6) C45 0.109(10) 0.191(16) 0.123(12) 0.065(11) 0.053(9) 0.114(11) C46 0.067(7) 0.130(11) 0.117(11) 0.055(9) 0.040(7) 0.013(7) C47 0.098(8) 0.093(8) 0.090(8) 0.042(7) 0.058(7) 0.036(7) O26 0.049(3) 0.049(3) 0.055(3) 0.032(3) 0.006(2) 0.017(2) O27 0.062(4) 0.076(4) 0.075(4) 0.055(4) 0.009(3) 0.017(3) C48 0.057(5) 0.049(4) 0.060(5) 0.035(4) 0.011(4) 0.021(4) C49 0.071(5) 0.063(5) 0.053(5) 0.035(4) 0.019(4) 0.030(4) C50 0.149(14) 0.148(14) 0.082(9) 0.067(10) -0.039(9) -0.045(11) C51 0.125(11) 0.160(14) 0.079(9) 0.010(9) 0.023(8) 0.094(10) C52 0.191(15) 0.110(9) 0.067(7) 0.053(7) 0.018(8) 0.090(10) O28 0.040(2) 0.055(3) 0.044(3) 0.032(2) 0.014(2) 0.023(2) O29 0.045(3) 0.060(3) 0.052(3) 0.040(3) 0.020(2) 0.031(2) C53 0.036(4) 0.062(5) 0.052(4) 0.034(4) 0.016(3) 0.021(3) C54 0.055(5) 0.109(8) 0.102(8) 0.078(7) 0.048(5) 0.052(5) C55 0.060(6) 0.153(11) 0.128(10) 0.106(10) 0.050(6) 0.065(7) C56 0.112(10) 0.26(2) 0.109(11) 0.110(13) 0.077(9) 0.139(13) C57 0.060(7) 0.238(19) 0.30(2) 0.24(2) 0.090(11) 0.073(9) O30 0.061(3) 0.039(3) 0.071(4) 0.027(3) 0.018(3) 0.021(2) O31 0.061(4) 0.047(3) 0.086(4) 0.037(3) 0.020(3) 0.021(3) C58 0.071(6) 0.046(5) 0.074(6) 0.028(4) 0.015(5) 0.022(4) C59 0.083(8) 0.058(6) 0.24(2) 0.060(9) 0.066(10) 0.042(6) C60 0.106(15) 0.067(11) 0.96(10) 0.01(3) -0.05(3) 0.055(11) C61 1.37(16) 0.38(5) 0.46(6) 0.33(5) 0.71(9) 0.66(8) C62 0.48(4) 0.117(13) 0.37(3) 0.164(19) 0.33(3) 0.20(2) O32 0.036(2) 0.039(2) 0.034(2) 0.020(2) 0.0063(18) 0.0187(19) O33 0.055(3) 0.050(3) 0.055(3) 0.020(3) 0.003(3) 0.016(3) Fe14 0.0477(5) 0.0490(6) 0.0243(5) 0.0182(4) 0.0089(4) 0.0302(5) Fe12 0.0454(5) 0.0498(6) 0.0278(5) 0.0194(4) 0.0086(4) 0.0303(5) Fe13 0.0472(5) 0.0482(5) 0.0240(5) 0.0174(4) 0.0064(4) 0.0286(5) Fe11 0.0562(6) 0.0526(6) 0.0383(6) 0.0248(5) 0.0096(5) 0.0317(5) Fe9 0.0596(7) 0.0658(7) 0.0608(8) 0.0399(6) 0.0123(6) 0.0252(6) Fe10 0.0777(9) 0.0857(9) 0.0618(8) 0.0508(8) 0.0227(7) 0.0377(7) Fe8 0.0872(10) 0.0652(8) 0.0601(8) 0.0266(7) 0.0023(7) 0.0211(7) O70 0.047(3) 0.050(3) 0.029(2) 0.020(2) 0.0094(19) 0.029(2) O34 0.063(3) 0.064(3) 0.052(3) 0.038(3) 0.012(3) 0.031(3) N4 0.062(4) 0.051(3) 0.027(3) 0.021(3) 0.013(3) 0.030(3) O35 0.052(3) 0.053(3) 0.035(3) 0.022(2) 0.011(2) 0.033(2) O36 0.050(3) 0.049(3) 0.027(2) 0.020(2) 0.010(2) 0.027(2) O37 0.104(5) 0.074(4) 0.048(3) 0.040(3) 0.041(3) 0.050(4) C63 0.048(4) 0.051(4) 0.040(4) 0.027(3) 0.012(3) 0.028(3) C64 0.058(4) 0.056(4) 0.043(4) 0.030(4) 0.023(3) 0.037(4) C65 0.060(5) 0.055(4) 0.041(4) 0.027(3) 0.021(3) 0.037(4) C66 0.085(6) 0.065(5) 0.058(5) 0.041(4) 0.036(5) 0.045(5) N5 0.059(4) 0.049(3) 0.039(3) 0.018(3) 0.005(3) 0.023(3) O38 0.060(3) 0.054(3) 0.033(3) 0.019(2) 0.011(2) 0.036(3) O39 0.051(3) 0.048(3) 0.028(2) 0.015(2) 0.008(2) 0.026(2) O40 0.046(5) 0.034(4) 0.021(4) 0.010(4) 0.003(4) 0.017(4) O40A 0.20(2) 0.088(12) 0.100(14) 0.043(11) 0.016(13) 0.072(13) C67 0.069(5) 0.053(4) 0.027(3) 0.016(3) 0.011(3) 0.028(4) C68 0.099(7) 0.050(5) 0.041(4) 0.019(4) 0.022(4) 0.035(5) C69 0.071(5) 0.048(4) 0.034(4) 0.017(3) 0.011(3) 0.032(4) C70 0.069(5) 0.058(5) 0.037(4) 0.015(4) 0.015(4) 0.043(4) O41 0.077(4) 0.075(4) 0.070(4) 0.049(4) 0.018(3) 0.026(3) O42 0.146(9) 0.125(7) 0.117(7) 0.092(7) 0.047(6) 0.044(6) O44 0.052(3) 0.060(3) 0.036(3) 0.025(2) 0.008(2) 0.034(3) O45 0.053(3) 0.061(3) 0.035(3) 0.021(2) 0.003(2) 0.030(3) C75 0.050(4) 0.056(4) 0.033(4) 0.021(3) 0.008(3) 0.031(4) C76 0.063(5) 0.088(6) 0.038(4) 0.028(4) 0.002(4) 0.047(5) C77 0.072(6) 0.080(6) 0.059(5) 0.030(5) 0.003(4) 0.053(5) C78 0.113(8) 0.101(8) 0.032(4) 0.015(5) -0.011(5) 0.069(7) C79 0.047(5) 0.121(10) 0.118(10) 0.059(8) -0.007(6) 0.033(6) O46 0.064(3) 0.051(3) 0.029(2) 0.020(2) 0.004(2) 0.030(3) O47 0.067(3) 0.053(3) 0.029(2) 0.018(2) 0.013(2) 0.037(3) C80 0.060(4) 0.053(4) 0.021(3) 0.016(3) 0.010(3) 0.030(4) C81 0.098(7) 0.056(5) 0.022(3) 0.016(3) 0.014(4) 0.040(5) C82 0.109(8) 0.086(7) 0.030(4) 0.019(4) 0.007(5) 0.020(6) C83 0.180(12) 0.085(7) 0.036(5) 0.022(5) 0.027(6) 0.090(8) C84 0.099(8) 0.096(8) 0.035(5) 0.023(5) 0.021(5) 0.033(6) O48 0.050(3) 0.064(3) 0.038(3) 0.027(2) 0.016(2) 0.038(2) O49 0.054(3) 0.057(3) 0.036(3) 0.025(2) 0.014(2) 0.033(2) C85 0.053(4) 0.061(5) 0.034(4) 0.019(3) 0.011(3) 0.032(4) C86 0.054(5) 0.103(7) 0.067(6) 0.056(6) 0.029(4) 0.048(5) C87 0.099(9) 0.217(17) 0.056(6) 0.039(8) 0.045(6) 0.105(10) C88 0.063(6) 0.177(13) 0.114(10) 0.098(10) 0.045(6) 0.079(8) C89 0.069(7) 0.132(12) 0.215(19) 0.116(13) 0.052(9) 0.045(8) O50 0.061(3) 0.062(3) 0.053(3) 0.033(3) 0.007(3) 0.026(3) O51 0.101(5) 0.071(4) 0.061(4) 0.036(4) 0.007(4) 0.037(4) C90 0.068(5) 0.067(6) 0.053(5) 0.031(5) 0.011(4) 0.030(5) C91 0.056(5) 0.064(5) 0.057(5) 0.035(4) 0.005(4) 0.022(4) C92 0.065(5) 0.072(6) 0.073(6) 0.037(5) 0.018(5) 0.044(5) C93 0.086(8) 0.094(8) 0.109(10) 0.060(8) -0.026(7) 0.021(6) C94 0.121(10) 0.074(7) 0.073(7) 0.032(6) 0.047(7) 0.020(6) O52 0.102(6) 0.083(5) 0.067(5) 0.029(4) 0.001(4) 0.025(4) O53 0.110(6) 0.066(4) 0.057(4) 0.027(3) -0.002(4) 0.029(4) C95 0.100(8) 0.063(6) 0.063(6) 0.035(5) 0.004(6) 0.019(6) C96 0.118(9) 0.079(7) 0.064(7) 0.025(6) 0.013(6) 0.041(7) C97 0.153(13) 0.134(12) 0.087(9) 0.038(9) 0.050(9) 0.081(11) C98 0.148(12) 0.087(8) 0.100(9) 0.061(8) 0.032(9) 0.035(8) C99 0.154(13) 0.131(12) 0.065(8) 0.046(8) -0.007(8) 0.020(10) O54 0.116(6) 0.066(4) 0.080(5) 0.035(4) 0.013(4) 0.013(4) O55 0.211(11) 0.079(5) 0.115(8) 0.062(6) 0.044(7) 0.056(6) O56 0.073(4) 0.077(4) 0.080(5) 0.044(4) 0.006(4) 0.024(4) O57 0.076(5) 0.092(6) 0.086(6) 0.026(5) -0.002(4) 0.005(4) C105 0.074(7) 0.078(7) 0.071(7) 0.028(6) 0.007(6) 0.026(6) C106 0.062(6) 0.102(9) 0.112(10) 0.052(8) 0.008(6) 0.015(6) C107 0.080(12) 0.24(3) 0.41(5) -0.06(3) -0.021(19) 0.062(15) C108 0.132(18) 0.34(4) 0.98(10) 0.46(6) 0.25(4) 0.12(2) C109 0.121(15) 0.37(4) 0.18(2) 0.16(3) 0.016(14) 0.086(19) O58 0.076(4) 0.099(5) 0.075(5) 0.054(4) 0.034(4) 0.036(4) O59 0.061(4) 0.088(5) 0.083(5) 0.053(4) 0.027(3) 0.040(3) C110 0.055(5) 0.095(7) 0.074(6) 0.048(6) 0.027(5) 0.038(5) C111 0.073(7) 0.108(9) 0.108(10) 0.043(8) 0.041(7) 0.036(7) C112 0.115(10) 0.143(12) 0.093(10) 0.047(9) 0.072(9) 0.051(9) C113 0.116(10) 0.131(11) 0.112(10) 0.056(9) 0.052(8) 0.089(9) C114 0.084(9) 0.162(15) 0.137(14) 0.040(11) 0.052(9) 0.049(9) O60 0.068(4) 0.079(4) 0.046(3) 0.035(3) 0.010(3) 0.037(3) O61 0.097(5) 0.102(5) 0.054(4) 0.050(4) 0.019(4) 0.048(4) C115 0.086(7) 0.092(7) 0.047(5) 0.044(5) 0.022(5) 0.061(6) C116 0.098(8) 0.113(9) 0.046(5) 0.043(6) 0.020(5) 0.052(7) C117 0.203(17) 0.192(17) 0.066(8) 0.039(10) 0.039(10) 0.142(15) C118 0.32(3) 0.166(15) 0.062(8) 0.023(9) -0.031(12) 0.176(18) C119 0.20(2) 0.49(5) 0.059(10) 0.122(19) -0.039(12) -0.06(3) O62 0.085(4) 0.065(4) 0.057(4) 0.033(3) 0.019(3) 0.045(3) O63 0.079(4) 0.066(4) 0.076(4) 0.042(3) 0.024(4) 0.033(3) C120 0.100(7) 0.052(5) 0.054(5) 0.027(4) 0.001(5) 0.038(5) C121 0.109(9) 0.073(7) 0.085(8) 0.041(6) 0.032(7) 0.053(6) C122 0.145(16) 0.061(9) 0.38(4) -0.002(14) 0.058(19) 0.042(10) C123 0.22(2) 0.110(12) 0.20(2) 0.077(13) 0.116(17) 0.113(13) C124 0.30(3) 0.42(4) 0.38(4) 0.35(4) 0.18(3) 0.26(3) O64 0.047(3) 0.046(3) 0.026(2) 0.016(2) 0.0051(19) 0.027(2) O65 0.074(4) 0.057(3) 0.058(4) 0.027(3) 0.007(3) 0.024(3) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; 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 Fe5 O1 1.922(4) . ? Fe5 O3 1.976(5) . ? Fe5 O4 2.014(5) . ? Fe5 O12 2.040(5) . ? Fe5 O6 2.041(5) . ? Fe5 O28 2.052(5) . ? Fe5 Fe7 2.9546(12) . ? Fe6 O1 1.864(5) . ? Fe6 O32 1.973(4) 2_755 ? Fe6 O13 2.016(4) . ? Fe6 O7 2.078(4) 2_755 ? Fe6 O15 2.080(5) 2_755 ? Fe6 N2 2.166(5) . ? Fe7 O1 1.945(4) . ? Fe7 O4 1.985(5) . ? Fe7 O32 2.021(4) . ? Fe7 O14 2.028(5) . ? Fe7 O7 2.033(4) . ? Fe7 O29 2.047(5) . ? Fe4 O2 1.865(5) . ? Fe4 O6 1.979(5) . ? Fe4 O26 2.057(5) . ? Fe4 O30 2.059(5) . ? Fe4 O3 2.061(5) . ? Fe4 N1 2.227(6) . ? Fe2 O2 1.945(5) . ? Fe2 O10 1.986(5) . ? Fe2 O16 1.998(5) . ? Fe2 O33 2.004(6) . ? Fe2 O25 2.042(6) . ? Fe2 O22 2.096(6) . ? Fe2 Fe3 2.9407(16) . ? Fe3 O9 1.955(5) . ? Fe3 O2 1.966(5) . ? Fe3 O27 1.992(6) . ? Fe3 O10 2.002(6) . ? Fe3 O24 2.035(6) . ? Fe3 O31 2.102(6) . ? Fe1 O33 1.947(6) . ? Fe1 O20 1.955(8) . ? Fe1 O23 1.960(9) . ? Fe1 O17 2.013(8) . ? Fe1 O19 2.065(8) . ? Fe1 O18 2.110(8) . ? Fe1 C28 2.477(14) . ? N1 C1 1.479(10) . ? C1 C2 1.517(10) . ? C1 C3 1.548(11) . ? C1 C4 1.548(12) . ? C2 O4 1.421(8) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 O3 1.426(9) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 O5A 1.307(19) . ? C4 O5 1.335(18) . ? C4 H4A 0.9800 . ? N2 C6 1.473(9) . ? C5 O7 1.416(8) . ? C5 C6 1.525(9) 2_755 ? C6 C5 1.525(9) 2_755 ? C6 C8 1.533(9) . ? C6 C7 1.550(10) . ? C7 O6 1.436(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 O8 1.451(10) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? O7 Fe6 2.078(4) 2_755 ? O8 H8 0.8200 . ? N3 C10 1.510(13) . ? C9 O10 1.424(9) . ? C9 C10 1.524(11) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.502(13) . ? C10 C12 1.505(13) . ? C11 O11 1.417(12) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 O9 1.403(10) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? O11 H11 0.8200 . ? O12 C13 1.276(8) . ? O13 C13 1.251(8) . ? C13 C14 1.511(9) . ? C14 C16 1.505(13) . ? C14 C17 1.537(11) . ? C14 C15 1.569(14) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? O14 C18 1.248(9) . ? O15 C18 1.276(9) . ? O15 Fe6 2.080(5) 2_755 ? C18 C19 1.519(10) . ? C19 C21 1.513(14) . ? C19 C22 1.543(13) . ? C19 C20 1.558(12) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? O16 C23 1.262(10) . ? O17 C23 1.244(11) . ? C23 C24 1.491(11) . ? C24 C27 1.516(11) . ? C24 C25 1.525(11) . ? C24 C26 1.544(12) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? O18 C28 1.265(14) . ? O19 C28 1.310(16) . ? C28 C29 1.487(17) . ? C29 C31 1.38(2) . ? C29 C30 1.53(3) . ? C29 C32 1.54(2) . ? C30 C31 1.94(4) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? O20 C33 1.243(13) . ? O21 C33 1.248(12) . ? C33 C34 1.495(15) . ? C34 C36 1.24(3) . ? C34 C35 1.40(2) . ? C34 C37 1.49(3) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? O22 C38 1.226(11) . ? O23 C38 1.269(14) . ? C38 C40 1.573(14) . ? C39 C40 1.60(2) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 C42 1.462(17) . ? C40 C41 1.47(2) . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? O24 C43 1.256(10) . ? O25 C43 1.254(11) . ? C43 C44 1.558(13) . ? C44 C47 1.472(16) . ? C44 C46 1.511(15) . ? C44 C45 1.560(17) . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? O26 C48 1.246(9) . ? O27 C48 1.271(10) . ? C48 C49 1.502(12) . ? C49 C51 1.478(15) . ? C49 C52 1.486(13) . ? C49 C50 1.545(16) . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? O28 C53 1.275(8) . ? O29 C53 1.264(8) . ? C53 C54 1.513(10) . ? C54 C55 1.500(12) . ? C54 C57 1.530(16) . ? C54 C56 1.590(19) . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? O30 C58 1.247(10) . ? O31 C58 1.269(11) . ? C58 C59 1.507(14) . ? C59 C61 1.32(3) . ? C59 C60 1.33(2) . ? C59 C62 1.43(2) . ? C60 C61 1.82(6) . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C62 H62A 0.9600 . ? C62 H62B 0.9600 . ? C62 H62C 0.9600 . ? O32 Fe6 1.973(4) 2_755 ? Fe14 O70 1.934(4) . ? Fe14 O39 2.003(5) . ? Fe14 O64 2.023(5) . ? Fe14 O47 2.034(5) . ? Fe14 O36 2.035(5) . ? Fe14 O49 2.036(5) . ? Fe14 Fe12 2.9584(13) . ? Fe12 O70 1.929(5) . ? Fe12 O38 2.001(5) . ? Fe12 O39 2.019(4) . ? Fe12 O44 2.042(5) . ? Fe12 O48 2.050(5) . ? Fe12 O35 2.050(5) . ? Fe13 O70 1.881(5) . ? Fe13 O64 1.968(5) 2_656 ? Fe13 O45 2.024(5) . ? Fe13 O36 2.084(5) 2_656 ? Fe13 O46 2.097(5) 2_656 ? Fe13 N4 2.149(6) . ? Fe11 O34 1.871(6) . ? Fe11 O35 1.977(5) . ? Fe11 O62 2.050(6) . ? Fe11 O60 2.059(5) . ? Fe11 O38 2.066(5) . ? Fe11 N5 2.192(6) . ? Fe9 O34 1.959(5) . ? Fe9 O65 1.983(6) . ? Fe9 O41 1.989(6) . ? Fe9 O50 1.994(6) . ? Fe9 O59 2.031(7) . ? Fe9 O56 2.088(7) . ? Fe9 Fe10 2.9338(17) . ? Fe10 O34 1.941(5) . ? Fe10 O41 1.989(7) . ? Fe10 O61 1.991(7) . ? Fe10 O42 1.994(8) . ? Fe10 O58 2.032(7) . ? Fe10 O63 2.046(7) . ? Fe8 O65 1.934(6) . ? Fe8 O54 1.985(7) . ? Fe8 O57 1.989(9) . ? Fe8 O51 2.039(7) . ? Fe8 O52 2.083(7) . ? Fe8 O53 2.094(8) . ? Fe8 C95 2.438(11) . ? N4 C65 1.477(10) . ? O35 C63 1.420(8) . ? O36 C64 1.404(9) . ? O36 Fe13 2.084(5) 2_656 ? O37 C66 1.417(10) . ? O37 H37 0.8200 . ? C63 C65 1.561(10) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C64 C65 1.543(9) 2_656 ? C65 C66 1.542(10) . ? C65 C64 1.543(9) 2_656 ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? N5 C69 1.501(11) . ? O38 C70 1.421(8) . ? O39 C67 1.435(8) . ? O40 C68 1.344(12) . ? O40A C68 1.25(2) . ? C67 C69 1.527(10) . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C68 C69 1.529(11) . ? C68 H68A 0.9800 . ? C69 C70 1.526(10) . ? C70 H70A 0.9700 . ? C70 H70B 0.9700 . ? N6 C72 1.561(17) . ? O41 C71 1.435(12) . ? O42 C73 1.12(2) . ? C71 C72 1.526(16) . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C72 C73 1.60(2) . ? C72 C74 1.599(18) . ? C73 H73A 0.9300 . ? O43 C74 1.429(19) . ? C74 H74A 0.9700 . ? C74 H74B 0.9700 . ? O44 C75 1.279(9) . ? O45 C75 1.254(9) . ? C75 C76 1.512(10) . ? C76 C77 1.499(12) . ? C76 C79 1.498(15) . ? C76 C78 1.542(12) . ? C77 H77A 0.9600 . ? C77 H77B 0.9600 . ? C77 H77C 0.9600 . ? C78 H78A 0.9600 . ? C78 H78B 0.9600 . ? C78 H78C 0.9600 . ? C79 H79A 0.9600 . ? C79 H79B 0.9600 . ? C79 H79C 0.9600 . ? O46 C80 1.268(8) . ? O46 Fe13 2.097(5) 2_656 ? O47 C80 1.267(8) . ? C80 C81 1.532(9) . ? C81 C84 1.514(13) . ? C81 C83 1.524(11) . ? C81 C82 1.536(14) . ? C82 H82A 0.9600 . ? C82 H82B 0.9600 . ? C82 H82C 0.9600 . ? C83 H83A 0.9600 . ? C83 H83B 0.9600 . ? C83 H83C 0.9600 . ? C84 H84A 0.9600 . ? C84 H84B 0.9600 . ? C84 H84C 0.9600 . ? O48 C85 1.263(9) . ? O49 C85 1.262(8) . ? C85 C86 1.521(11) . ? C86 C88 1.507(12) . ? C86 C89 1.546(16) . ? C86 C87 1.557(15) . ? C87 H87A 0.9600 . ? C87 H87B 0.9600 . ? C87 H87C 0.9600 . ? C88 H88A 0.9600 . ? C88 H88B 0.9600 . ? C88 H88C 0.9600 . ? C89 H89A 0.9600 . ? C89 H89B 0.9600 . ? C89 H89C 0.9600 . ? O50 C90 1.253(10) . ? O51 C90 1.262(11) . ? C90 C91 1.554(12) . ? C91 C94 1.473(13) . ? C91 C92 1.526(13) . ? C91 C93 1.547(12) . ? C92 H92A 0.9600 . ? C92 H92B 0.9600 . ? C92 H92C 0.9600 . ? C93 H93A 0.9600 . ? C93 H93B 0.9600 . ? C93 H93C 0.9600 . ? C94 H94A 0.9600 . ? C94 H94B 0.9600 . ? C94 H94C 0.9600 . ? O52 C95 1.250(13) . ? O53 C95 1.294(12) . ? C95 C96 1.514(16) . ? C96 C97 1.417(17) . ? C96 C98 1.536(16) . ? C96 C99 1.652(17) . ? C97 H97A 0.9600 . ? C97 H97B 0.9600 . ? C97 H97C 0.9600 . ? C98 H98A 0.9600 . ? C98 H98B 0.9600 . ? C98 H98C 0.9600 . ? C99 H99A 0.9600 . ? C99 H99B 0.9600 . ? C99 H99C 0.9600 . ? O54 C100 1.250(14) . ? O55 C100 1.221(15) . ? C100 C101 1.51(2) . ? C101 C104 1.464(18) . ? C101 C102 1.498(16) . ? C101 C103 1.524(15) . ? C102 H10A 0.9600 . ? C102 H10B 0.9600 . ? C102 H10C 0.9600 . ? C103 H10D 0.9600 . ? C103 H10E 0.9600 . ? C103 H10F 0.9600 . ? C104 H10G 0.9600 . ? C104 H10H 0.9600 . ? C104 H10I 0.9600 . ? O56 C105 1.213(12) . ? O57 C105 1.253(13) . ? C105 C106 1.494(16) . ? C106 C107 1.38(3) . ? C106 C108 1.38(3) . ? C106 C109 1.50(2) . ? C107 H10J 0.9600 . ? C107 H10K 0.9600 . ? C107 H10L 0.9600 . ? C108 H10M 0.9600 . ? C108 H10N 0.9600 . ? C108 H10O 0.9600 . ? C109 H10P 0.9600 . ? C109 H10Q 0.9600 . ? C109 H10R 0.9600 . ? O58 C110 1.255(11) . ? O59 C110 1.267(11) . ? C110 C111 1.568(15) . ? C111 C114 1.487(18) . ? C111 C112 1.517(18) . ? C111 C113 1.581(18) . ? C112 H11C 0.9600 . ? C112 H11D 0.9600 . ? C112 H11E 0.9600 . ? C113 H11F 0.9600 . ? C113 H11G 0.9600 . ? C113 H11H 0.9600 . ? C114 H11I 0.9600 . ? C114 H11J 0.9600 . ? C114 H11K 0.9600 . ? O60 C115 1.251(11) . ? O61 C115 1.236(12) . ? C115 C116 1.514(13) . ? C116 C119 1.46(2) . ? C116 C117 1.468(16) . ? C116 C118 1.527(18) . ? C117 H11L 0.9600 . ? C117 H11M 0.9600 . ? C117 H11N 0.9600 . ? C118 H11O 0.9600 . ? C118 H11P 0.9600 . ? C118 H11Q 0.9600 . ? C119 H11R 0.9600 . ? C119 H11S 0.9600 . ? C119 H11T 0.9600 . ? O62 C120 1.302(12) . ? O63 C120 1.240(12) . ? C120 C121 1.518(13) . ? C121 C122 1.39(2) . ? C121 C123 1.50(2) . ? C121 C124 1.59(3) . ? C122 H12C 0.9600 . ? C122 H12D 0.9600 . ? C122 H12E 0.9600 . ? C123 H12F 0.9600 . ? C123 H12G 0.9600 . ? C123 H12H 0.9600 . ? C124 H12I 0.9600 . ? C124 H12J 0.9600 . ? C124 H12K 0.9600 . ? O64 Fe13 1.968(5) 2_656 ? O66 C125 1.29(2) . ? O67 C125 1.48(3) . ? C125 C127 1.54(3) . ? C126 C127 1.37(3) . ? C127 C128 1.51(3) . ? C127 C129 1.56(3) . ? O68 C130 1.337(16) . ? O69 C130 1.296(16) . ? C130 C131 1.52(2) . ? C131 C132 1.615(18) . ? C131 C134 1.631(19) . ? C131 C133 1.634(18) . ? N201 C202 1.155(11) . ? C201 C202 1.489(12) . ? N301 C302 1.142(11) . ? C302 C301 1.474(12) . ? N401 C401 1.212(14) . ? C401 C402 1.440(16) . ? N501 C501 1.290(13) . ? C501 C502 1.447(14) . ? C601 N601 1.165(14) . ? C601 C602 1.539(17) . ? N701 C701 1.197(18) . ? C701 C702 1.525(18) . ? 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 O1 Fe5 O3 169.11(19) . . ? O1 Fe5 O4 79.68(18) . . ? O3 Fe5 O4 91.98(19) . . ? O1 Fe5 O12 93.00(19) . . ? O3 Fe5 O12 96.1(2) . . ? O4 Fe5 O12 169.70(19) . . ? O1 Fe5 O6 95.44(18) . . ? O3 Fe5 O6 77.59(18) . . ? O4 Fe5 O6 91.05(19) . . ? O12 Fe5 O6 96.89(19) . . ? O1 Fe5 O28 94.69(19) . . ? O3 Fe5 O28 91.97(19) . . ? O4 Fe5 O28 87.93(19) . . ? O12 Fe5 O28 85.44(19) . . ? O6 Fe5 O28 169.47(19) . . ? O1 Fe5 Fe7 40.47(13) . . ? O3 Fe5 Fe7 133.08(15) . . ? O4 Fe5 Fe7 41.99(13) . . ? O12 Fe5 Fe7 128.71(14) . . ? O6 Fe5 Fe7 105.88(12) . . ? O28 Fe5 Fe7 80.19(13) . . ? O1 Fe6 O32 97.05(19) . 2_755 ? O1 Fe6 O13 90.91(19) . . ? O32 Fe6 O13 110.77(19) 2_755 . ? O1 Fe6 O7 94.75(18) . 2_755 ? O32 Fe6 O7 79.03(17) 2_755 2_755 ? O13 Fe6 O7 168.03(18) . 2_755 ? O1 Fe6 O15 172.66(18) . 2_755 ? O32 Fe6 O15 88.42(19) 2_755 2_755 ? O13 Fe6 O15 82.5(2) . 2_755 ? O7 Fe6 O15 91.09(19) 2_755 2_755 ? O1 Fe6 N2 96.5(2) . . ? O32 Fe6 N2 154.24(19) 2_755 . ? O13 Fe6 N2 90.8(2) . . ? O7 Fe6 N2 78.10(18) 2_755 . ? O15 Fe6 N2 80.3(2) 2_755 . ? O1 Fe7 O4 79.86(19) . . ? O1 Fe7 O32 92.26(18) . . ? O4 Fe7 O32 101.03(18) . . ? O1 Fe7 O14 166.0(2) . . ? O4 Fe7 O14 86.3(2) . . ? O32 Fe7 O14 91.95(19) . . ? O1 Fe7 O7 102.67(18) . . ? O4 Fe7 O7 177.47(18) . . ? O32 Fe7 O7 79.01(17) . . ? O14 Fe7 O7 91.19(19) . . ? O1 Fe7 O29 92.06(19) . . ? O4 Fe7 O29 90.45(19) . . ? O32 Fe7 O29 168.29(19) . . ? O14 Fe7 O29 86.4(2) . . ? O7 Fe7 O29 89.42(19) . . ? O1 Fe7 Fe5 39.89(13) . . ? O4 Fe7 Fe5 42.76(13) . . ? O32 Fe7 Fe5 110.03(12) . . ? O14 Fe7 Fe5 126.38(15) . . ? O7 Fe7 Fe5 139.64(13) . . ? O29 Fe7 Fe5 80.01(13) . . ? O2 Fe4 O6 101.25(19) . . ? O2 Fe4 O26 100.2(2) . . ? O6 Fe4 O26 85.4(2) . . ? O2 Fe4 O30 95.7(2) . . ? O6 Fe4 O30 162.8(2) . . ? O26 Fe4 O30 88.8(2) . . ? O2 Fe4 O3 168.1(2) . . ? O6 Fe4 O3 77.04(18) . . ? O26 Fe4 O3 91.5(2) . . ? O30 Fe4 O3 87.0(2) . . ? O2 Fe4 N1 91.5(2) . . ? O6 Fe4 N1 95.9(2) . . ? O26 Fe4 N1 167.7(2) . . ? O30 Fe4 N1 86.4(2) . . ? O3 Fe4 N1 77.0(2) . . ? O2 Fe2 O10 81.9(2) . . ? O2 Fe2 O16 100.8(2) . . ? O10 Fe2 O16 177.2(2) . . ? O2 Fe2 O33 96.7(2) . . ? O10 Fe2 O33 88.3(2) . . ? O16 Fe2 O33 90.7(2) . . ? O2 Fe2 O25 90.5(2) . . ? O10 Fe2 O25 91.6(2) . . ? O16 Fe2 O25 89.0(2) . . ? O33 Fe2 O25 172.7(2) . . ? O2 Fe2 O22 167.8(2) . . ? O10 Fe2 O22 89.0(2) . . ? O16 Fe2 O22 88.4(2) . . ? O33 Fe2 O22 91.2(3) . . ? O25 Fe2 O22 81.5(3) . . ? O2 Fe2 Fe3 41.52(14) . . ? O10 Fe2 Fe3 42.70(16) . . ? O16 Fe2 Fe3 140.04(16) . . ? O33 Fe2 Fe3 104.24(16) . . ? O25 Fe2 Fe3 80.45(16) . . ? O22 Fe2 Fe3 127.23(18) . . ? O9 Fe3 O2 170.1(2) . . ? O9 Fe3 O27 91.0(2) . . ? O2 Fe3 O27 98.8(2) . . ? O9 Fe3 O10 89.2(2) . . ? O2 Fe3 O10 80.9(2) . . ? O27 Fe3 O10 179.8(3) . . ? O9 Fe3 O24 89.9(2) . . ? O2 Fe3 O24 90.6(2) . . ? O27 Fe3 O24 90.1(3) . . ? O10 Fe3 O24 90.0(2) . . ? O9 Fe3 O31 87.5(2) . . ? O2 Fe3 O31 91.7(2) . . ? O27 Fe3 O31 90.8(3) . . ? O10 Fe3 O31 89.1(2) . . ? O24 Fe3 O31 177.3(2) . . ? O9 Fe3 Fe2 129.64(19) . . ? O2 Fe3 Fe2 40.99(14) . . ? O27 Fe3 Fe2 137.53(17) . . ? O10 Fe3 Fe2 42.28(15) . . ? O24 Fe3 Fe2 79.71(16) . . ? O31 Fe3 Fe2 101.32(18) . . ? O33 Fe1 O20 92.8(3) . . ? O33 Fe1 O23 101.5(3) . . ? O20 Fe1 O23 90.8(4) . . ? O33 Fe1 O17 91.6(3) . . ? O20 Fe1 O17 175.6(3) . . ? O23 Fe1 O17 87.8(4) . . ? O33 Fe1 O19 161.0(4) . . ? O20 Fe1 O19 88.0(3) . . ? O23 Fe1 O19 97.5(4) . . ? O17 Fe1 O19 88.0(3) . . ? O33 Fe1 O18 98.4(3) . . ? O20 Fe1 O18 89.5(3) . . ? O23 Fe1 O18 160.1(3) . . ? O17 Fe1 O18 90.3(3) . . ? O19 Fe1 O18 62.6(3) . . ? O33 Fe1 C28 129.1(4) . . ? O20 Fe1 C28 87.4(4) . . ? O23 Fe1 C28 129.4(4) . . ? O17 Fe1 C28 90.2(3) . . ? O19 Fe1 C28 31.9(4) . . ? O18 Fe1 C28 30.7(4) . . ? Fe6 O1 Fe5 122.7(2) . . ? Fe6 O1 Fe7 137.0(2) . . ? Fe5 O1 Fe7 99.6(2) . . ? Fe4 O2 Fe2 140.7(3) . . ? Fe4 O2 Fe3 117.5(2) . . ? Fe2 O2 Fe3 97.5(2) . . ? C1 N1 Fe4 112.9(4) . . ? N1 C1 C2 108.1(6) . . ? N1 C1 C3 107.8(6) . . ? C2 C1 C3 111.4(6) . . ? N1 C1 C4 113.9(7) . . ? C2 C1 C4 108.9(7) . . ? C3 C1 C4 106.7(7) . . ? O4 C2 C1 112.4(6) . . ? O4 C2 H2A 109.1 . . ? C1 C2 H2A 109.1 . . ? O4 C2 H2B 109.1 . . ? C1 C2 H2B 109.1 . . ? H2A C2 H2B 107.9 . . ? O3 C3 C1 110.0(6) . . ? O3 C3 H3A 109.7 . . ? C1 C3 H3A 109.7 . . ? O3 C3 H3B 109.7 . . ? C1 C3 H3B 109.7 . . ? H3A C3 H3B 108.2 . . ? O5A C4 O5 92.0(12) . . ? O5A C4 C1 114.3(11) . . ? O5 C4 C1 117.5(10) . . ? O5A C4 H4A 110.6 . . ? O5 C4 H4A 110.6 . . ? C1 C4 H4A 110.6 . . ? C3 O3 Fe5 116.9(4) . . ? C3 O3 Fe4 111.9(4) . . ? Fe5 O3 Fe4 102.1(2) . . ? C2 O4 Fe7 126.5(4) . . ? C2 O4 Fe5 125.8(4) . . ? Fe7 O4 Fe5 95.3(2) . . ? C6 N2 Fe6 109.5(4) . . ? O7 C5 C6 108.7(5) . 2_755 ? N2 C6 C5 107.1(6) . 2_755 ? N2 C6 C8 110.9(6) . . ? C5 C6 C8 112.1(6) 2_755 . ? N2 C6 C7 108.3(5) . . ? C5 C6 C7 110.6(5) 2_755 . ? C8 C6 C7 107.8(6) . . ? O6 C7 C6 111.1(5) . . ? O6 C7 H7A 109.4 . . ? C6 C7 H7A 109.4 . . ? O6 C7 H7B 109.4 . . ? C6 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? O8 C8 C6 110.0(6) . . ? O8 C8 H8A 109.7 . . ? C6 C8 H8A 109.7 . . ? O8 C8 H8B 109.7 . . ? C6 C8 H8B 109.7 . . ? H8A C8 H8B 108.2 . . ? C7 O6 Fe4 126.3(4) . . ? C7 O6 Fe5 121.9(4) . . ? Fe4 O6 Fe5 102.7(2) . . ? C5 O7 Fe7 130.5(4) . . ? C5 O7 Fe6 115.7(4) . 2_755 ? Fe7 O7 Fe6 95.95(19) . 2_755 ? C8 O8 H8 109.5 . . ? O10 C9 C10 111.7(7) . . ? O10 C9 H9A 109.3 . . ? C10 C9 H9A 109.3 . . ? O10 C9 H9B 109.3 . . ? C10 C9 H9B 109.3 . . ? H9A C9 H9B 107.9 . . ? C11 C10 C12 110.8(8) . . ? C11 C10 N3 109.1(8) . . ? C12 C10 N3 107.9(9) . . ? C11 C10 C9 110.2(8) . . ? C12 C10 C9 112.2(8) . . ? N3 C10 C9 106.5(7) . . ? O11 C11 C10 111.1(8) . . ? O11 C11 H11A 109.4 . . ? C10 C11 H11A 109.4 . . ? O11 C11 H11B 109.4 . . ? C10 C11 H11B 109.4 . . ? H11A C11 H11B 108.0 . . ? O9 C12 C10 116.4(8) . . ? O9 C12 H12A 108.2 . . ? C10 C12 H12A 108.2 . . ? O9 C12 H12B 108.2 . . ? C10 C12 H12B 108.2 . . ? H12A C12 H12B 107.4 . . ? C12 O9 Fe3 131.1(6) . . ? C9 O10 Fe2 129.9(5) . . ? C9 O10 Fe3 127.9(5) . . ? Fe2 O10 Fe3 95.0(2) . . ? C11 O11 H11 109.5 . . ? C13 O12 Fe5 128.1(4) . . ? C13 O13 Fe6 127.3(4) . . ? O13 C13 O12 124.2(6) . . ? O13 C13 C14 116.4(6) . . ? O12 C13 C14 119.4(6) . . ? C16 C14 C13 108.7(7) . . ? C16 C14 C17 110.3(7) . . ? C13 C14 C17 111.4(6) . . ? C16 C14 C15 110.6(9) . . ? C13 C14 C15 106.7(6) . . ? C17 C14 C15 108.9(8) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C18 O14 Fe7 128.6(5) . . ? C18 O15 Fe6 128.3(4) . 2_755 ? O14 C18 O15 125.4(7) . . ? O14 C18 C19 119.1(7) . . ? O15 C18 C19 115.5(6) . . ? C21 C19 C18 108.4(8) . . ? C21 C19 C22 109.1(8) . . ? C18 C19 C22 107.3(7) . . ? C21 C19 C20 110.8(9) . . ? C18 C19 C20 109.4(7) . . ? C22 C19 C20 111.7(8) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C23 O16 Fe2 132.5(5) . . ? C23 O17 Fe1 135.0(7) . . ? O17 C23 O16 122.8(8) . . ? O17 C23 C24 116.1(7) . . ? O16 C23 C24 121.1(7) . . ? C23 C24 C27 109.7(7) . . ? C23 C24 C25 107.0(7) . . ? C27 C24 C25 109.3(7) . . ? C23 C24 C26 112.1(6) . . ? C27 C24 C26 109.6(7) . . ? C25 C24 C26 109.1(7) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C28 O18 Fe1 90.9(8) . . ? C28 O19 Fe1 91.6(7) . . ? O18 C28 O19 114.8(12) . . ? O18 C28 C29 124.4(14) . . ? O19 C28 C29 120.7(12) . . ? O18 C28 Fe1 58.4(7) . . ? O19 C28 Fe1 56.4(6) . . ? C29 C28 Fe1 177.1(11) . . ? C31 C29 C28 110.9(13) . . ? C31 C29 C30 83.5(18) . . ? C28 C29 C30 108.6(15) . . ? C31 C29 C32 136.9(17) . . ? C28 C29 C32 109.7(11) . . ? C30 C29 C32 97.1(16) . . ? C29 C30 C31 44.8(12) . . ? C29 C30 H30A 119.1 . . ? C31 C30 H30A 119.1 . . ? C29 C30 H30B 119.1 . . ? C31 C30 H30B 119.1 . . ? H30A C30 H30B 116.6 . . ? C29 C31 C30 51.8(12) . . ? C29 C31 H31A 118.5 . . ? C30 C31 H31A 118.5 . . ? C29 C31 H31B 118.5 . . ? C30 C31 H31B 118.5 . . ? H31A C31 H31B 115.9 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C33 O20 Fe1 131.7(7) . . ? O20 C33 O21 126.2(10) . . ? O20 C33 C34 118.6(10) . . ? O21 C33 C34 115.2(11) . . ? C36 C34 C35 113.7(19) . . ? C36 C34 C37 105(3) . . ? C35 C34 C37 105(3) . . ? C36 C34 C33 113(2) . . ? C35 C34 C33 116.1(14) . . ? C37 C34 C33 101.6(15) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C34 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C34 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C38 O22 Fe2 139.7(8) . . ? C38 O23 Fe1 129.9(7) . . ? O22 C38 O23 124.6(10) . . ? O22 C38 C40 116.8(11) . . ? O23 C38 C40 118.5(9) . . ? C40 C39 H39A 109.5 . . ? C40 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C40 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C42 C40 C41 114.9(14) . . ? C42 C40 C38 110.8(11) . . ? C41 C40 C38 110.2(10) . . ? C42 C40 C39 110.1(11) . . ? C41 C40 C39 111.1(15) . . ? C38 C40 C39 98.6(10) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C43 O24 Fe3 126.8(6) . . ? C43 O25 Fe2 125.4(6) . . ? O25 C43 O24 126.2(8) . . ? O25 C43 C44 117.9(8) . . ? O24 C43 C44 115.7(9) . . ? C47 C44 C46 109.9(10) . . ? C47 C44 C43 110.0(9) . . ? C46 C44 C43 106.1(9) . . ? C47 C44 C45 110.4(10) . . ? C46 C44 C45 112.8(11) . . ? C43 C44 C45 107.5(9) . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C48 O26 Fe4 130.1(5) . . ? C48 O27 Fe3 134.0(5) . . ? O26 C48 O27 123.7(8) . . ? O26 C48 C49 119.1(7) . . ? O27 C48 C49 117.1(7) . . ? C51 C49 C52 110.2(10) . . ? C51 C49 C48 109.1(8) . . ? C52 C49 C48 111.0(8) . . ? C51 C49 C50 105.2(12) . . ? C52 C49 C50 108.5(11) . . ? C48 C49 C50 112.8(8) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C53 O28 Fe5 126.7(4) . . ? C53 O29 Fe7 127.2(4) . . ? O29 C53 O28 125.2(6) . . ? O29 C53 C54 116.0(6) . . ? O28 C53 C54 118.7(6) . . ? C55 C54 C53 112.4(7) . . ? C55 C54 C57 110.6(10) . . ? C53 C54 C57 109.4(8) . . ? C55 C54 C56 108.9(10) . . ? C53 C54 C56 103.8(8) . . ? C57 C54 C56 111.5(11) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C58 O30 Fe4 134.0(6) . . ? C58 O31 Fe3 130.7(5) . . ? O30 C58 O31 123.6(8) . . ? O30 C58 C59 118.0(9) . . ? O31 C58 C59 118.4(8) . . ? C61 C59 C60 87(3) . . ? C61 C59 C62 123(2) . . ? C60 C59 C62 107(2) . . ? C61 C59 C58 111.0(16) . . ? C60 C59 C58 110.8(14) . . ? C62 C59 C58 114.1(13) . . ? C59 C60 C61 46.5(17) . . ? C59 C60 H60A 119.0 . . ? C61 C60 H60A 118.9 . . ? C59 C60 H60B 119.0 . . ? C61 C60 H60B 119.0 . . ? H60A C60 H60B 116.4 . . ? C59 C61 C60 46.8(19) . . ? C59 C61 H61A 118.9 . . ? C60 C61 H61A 118.9 . . ? C59 C61 H61B 118.9 . . ? C60 C61 H61B 118.9 . . ? H61A C61 H61B 116.4 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? Fe6 O32 Fe7 99.74(19) 2_755 . ? Fe1 O33 Fe2 119.8(3) . . ? O70 Fe14 O39 79.94(19) . . ? O70 Fe14 O64 91.35(18) . . ? O39 Fe14 O64 101.5(2) . . ? O70 Fe14 O47 166.1(2) . . ? O39 Fe14 O47 86.16(19) . . ? O64 Fe14 O47 92.38(19) . . ? O70 Fe14 O36 102.01(19) . . ? O39 Fe14 O36 177.96(18) . . ? O64 Fe14 O36 79.11(19) . . ? O47 Fe14 O36 91.87(19) . . ? O70 Fe14 O49 91.97(19) . . ? O39 Fe14 O49 90.5(2) . . ? O64 Fe14 O49 168.0(2) . . ? O47 Fe14 O49 87.1(2) . . ? O36 Fe14 O49 88.9(2) . . ? O70 Fe14 Fe12 39.97(14) . . ? O39 Fe14 Fe12 42.86(13) . . ? O64 Fe14 Fe12 109.89(13) . . ? O47 Fe14 Fe12 126.46(14) . . ? O36 Fe14 Fe12 138.82(13) . . ? O49 Fe14 Fe12 79.75(14) . . ? O70 Fe12 O38 168.4(2) . . ? O70 Fe12 O39 79.64(19) . . ? O38 Fe12 O39 91.94(19) . . ? O70 Fe12 O44 92.9(2) . . ? O38 Fe12 O44 96.3(2) . . ? O39 Fe12 O44 169.9(2) . . ? O70 Fe12 O48 94.9(2) . . ? O38 Fe12 O48 92.7(2) . . ? O39 Fe12 O48 87.9(2) . . ? O44 Fe12 O48 85.9(2) . . ? O70 Fe12 O35 94.90(19) . . ? O38 Fe12 O35 77.3(2) . . ? O39 Fe12 O35 91.25(19) . . ? O44 Fe12 O35 96.3(2) . . ? O48 Fe12 O35 169.8(2) . . ? O70 Fe12 Fe14 40.07(13) . . ? O38 Fe12 Fe14 133.61(14) . . ? O39 Fe12 Fe14 42.44(14) . . ? O44 Fe12 Fe14 128.28(15) . . ? O48 Fe12 Fe14 80.15(13) . . ? O35 Fe12 Fe14 105.86(13) . . ? O70 Fe13 O64 97.57(19) . 2_656 ? O70 Fe13 O45 91.9(2) . . ? O64 Fe13 O45 110.1(2) 2_656 . ? O70 Fe13 O36 93.95(19) . 2_656 ? O64 Fe13 O36 79.20(19) 2_656 2_656 ? O45 Fe13 O36 168.2(2) . 2_656 ? O70 Fe13 O46 172.60(18) . 2_656 ? O64 Fe13 O46 88.68(19) 2_656 2_656 ? O45 Fe13 O46 82.2(2) . 2_656 ? O36 Fe13 O46 91.09(19) 2_656 2_656 ? O70 Fe13 N4 95.7(2) . . ? O64 Fe13 N4 154.9(2) 2_656 . ? O45 Fe13 N4 90.6(2) . . ? O36 Fe13 N4 78.7(2) 2_656 . ? O46 Fe13 N4 80.0(2) 2_656 . ? O34 Fe11 O35 99.5(2) . . ? O34 Fe11 O62 94.7(3) . . ? O35 Fe11 O62 165.2(2) . . ? O34 Fe11 O60 99.1(2) . . ? O35 Fe11 O60 87.8(2) . . ? O62 Fe11 O60 86.0(2) . . ? O34 Fe11 O38 168.2(2) . . ? O35 Fe11 O38 77.4(2) . . ? O62 Fe11 O38 89.4(2) . . ? O60 Fe11 O38 92.2(2) . . ? O34 Fe11 N5 91.4(2) . . ? O35 Fe11 N5 96.7(2) . . ? O62 Fe11 N5 86.8(2) . . ? O60 Fe11 N5 167.7(2) . . ? O38 Fe11 N5 77.8(2) . . ? O34 Fe9 O65 96.5(2) . . ? O34 Fe9 O41 81.0(2) . . ? O65 Fe9 O41 89.0(3) . . ? O34 Fe9 O50 98.8(2) . . ? O65 Fe9 O50 90.3(2) . . ? O41 Fe9 O50 179.3(3) . . ? O34 Fe9 O59 90.1(3) . . ? O65 Fe9 O59 173.2(3) . . ? O41 Fe9 O59 90.6(3) . . ? O50 Fe9 O59 90.1(3) . . ? O34 Fe9 O56 167.5(3) . . ? O65 Fe9 O56 92.5(3) . . ? O41 Fe9 O56 90.5(3) . . ? O50 Fe9 O56 89.8(2) . . ? O59 Fe9 O56 80.8(3) . . ? O34 Fe9 Fe10 40.97(16) . . ? O65 Fe9 Fe10 104.59(17) . . ? O41 Fe9 Fe10 42.49(19) . . ? O50 Fe9 Fe10 137.54(17) . . ? O59 Fe9 Fe10 79.51(18) . . ? O56 Fe9 Fe10 128.0(2) . . ? O34 Fe10 O41 81.5(2) . . ? O34 Fe10 O61 100.7(3) . . ? O41 Fe10 O61 176.0(3) . . ? O34 Fe10 O42 171.2(4) . . ? O41 Fe10 O42 90.5(4) . . ? O61 Fe10 O42 87.5(4) . . ? O34 Fe10 O58 94.5(3) . . ? O41 Fe10 O58 87.4(3) . . ? O61 Fe10 O58 89.1(3) . . ? O42 Fe10 O58 88.7(4) . . ? O34 Fe10 O63 91.8(2) . . ? O41 Fe10 O63 92.2(3) . . ? O61 Fe10 O63 91.1(3) . . ? O42 Fe10 O63 84.8(4) . . ? O58 Fe10 O63 173.5(3) . . ? O34 Fe10 Fe9 41.44(16) . . ? O41 Fe10 Fe9 42.49(17) . . ? O61 Fe10 Fe9 138.6(2) . . ? O42 Fe10 Fe9 131.7(3) . . ? O58 Fe10 Fe9 80.3(2) . . ? O63 Fe10 Fe9 103.67(19) . . ? O65 Fe8 O54 94.4(3) . . ? O65 Fe8 O57 102.0(3) . . ? O54 Fe8 O57 91.9(4) . . ? O65 Fe8 O51 91.9(3) . . ? O54 Fe8 O51 173.7(3) . . ? O57 Fe8 O51 86.6(3) . . ? O65 Fe8 O52 161.3(3) . . ? O54 Fe8 O52 88.6(3) . . ? O57 Fe8 O52 96.3(4) . . ? O51 Fe8 O52 85.5(3) . . ? O65 Fe8 O53 98.6(3) . . ? O54 Fe8 O53 92.8(3) . . ? O57 Fe8 O53 158.5(3) . . ? O51 Fe8 O53 86.4(3) . . ? O52 Fe8 O53 62.8(3) . . ? O65 Fe8 C95 130.5(4) . . ? O54 Fe8 C95 92.3(3) . . ? O57 Fe8 C95 126.8(4) . . ? O51 Fe8 C95 83.7(3) . . ? O52 Fe8 C95 30.8(3) . . ? O53 Fe8 C95 32.0(3) . . ? Fe13 O70 Fe12 122.4(2) . . ? Fe13 O70 Fe14 137.3(2) . . ? Fe12 O70 Fe14 100.0(2) . . ? Fe11 O34 Fe10 118.5(3) . . ? Fe11 O34 Fe9 139.8(3) . . ? Fe10 O34 Fe9 97.6(3) . . ? C65 N4 Fe13 109.4(4) . . ? C63 O35 Fe11 125.8(4) . . ? C63 O35 Fe12 121.8(4) . . ? Fe11 O35 Fe12 103.0(2) . . ? C64 O36 Fe14 130.7(4) . . ? C64 O36 Fe13 115.9(4) . 2_656 ? Fe14 O36 Fe13 95.5(2) . 2_656 ? C66 O37 H37 109.5 . . ? O35 C63 C65 110.8(5) . . ? O35 C63 H63A 109.5 . . ? C65 C63 H63A 109.5 . . ? O35 C63 H63B 109.5 . . ? C65 C63 H63B 109.5 . . ? H63A C63 H63B 108.1 . . ? O36 C64 C65 108.6(6) . 2_656 ? N4 C65 C66 108.8(6) . . ? N4 C65 C64 107.8(6) . 2_656 ? C66 C65 C64 112.1(6) . 2_656 ? N4 C65 C63 108.6(5) . . ? C66 C65 C63 109.4(6) . . ? C64 C65 C63 110.1(6) 2_656 . ? O37 C66 C65 112.4(7) . . ? O37 C66 H66A 109.1 . . ? C65 C66 H66A 109.1 . . ? O37 C66 H66B 109.1 . . ? C65 C66 H66B 109.1 . . ? H66A C66 H66B 107.8 . . ? C69 N5 Fe11 112.9(4) . . ? C70 O38 Fe12 116.9(5) . . ? C70 O38 Fe11 110.7(5) . . ? Fe12 O38 Fe11 101.6(2) . . ? C67 O39 Fe14 127.3(4) . . ? C67 O39 Fe12 125.6(4) . . ? Fe14 O39 Fe12 94.7(2) . . ? O39 C67 C69 111.8(6) . . ? O39 C67 H67A 109.3 . . ? C69 C67 H67A 109.3 . . ? O39 C67 H67B 109.3 . . ? C69 C67 H67B 109.3 . . ? H67A C67 H67B 107.9 . . ? O40A C68 O40 93.7(12) . . ? O40A C68 C69 115.2(12) . . ? O40 C68 C69 117.4(8) . . ? O40A C68 H68A 109.8 . . ? O40 C68 H68A 109.8 . . ? C69 C68 H68A 109.8 . . ? N5 C69 C70 107.1(6) . . ? N5 C69 C67 108.3(6) . . ? C70 C69 C67 112.1(7) . . ? N5 C69 C68 112.1(7) . . ? C70 C69 C68 108.8(6) . . ? C67 C69 C68 108.5(6) . . ? O38 C70 C69 111.2(6) . . ? O38 C70 H70A 109.4 . . ? C69 C70 H70A 109.4 . . ? O38 C70 H70B 109.4 . . ? C69 C70 H70B 109.4 . . ? H70A C70 H70B 108.0 . . ? C71 O41 Fe10 124.7(6) . . ? C71 O41 Fe9 126.8(6) . . ? Fe10 O41 Fe9 95.0(3) . . ? C73 O42 Fe10 125.3(14) . . ? O41 C71 C72 108.7(9) . . ? O41 C71 H71A 110.0 . . ? C72 C71 H71A 110.0 . . ? O41 C71 H71B 110.0 . . ? C72 C71 H71B 110.0 . . ? H71A C71 H71B 108.3 . . ? C71 C72 N6 107.2(10) . . ? C71 C72 C73 110.6(12) . . ? N6 C72 C73 107.5(12) . . ? C71 C72 C74 112.4(17) . . ? N6 C72 C74 97.5(16) . . ? C73 C72 C74 120.0(17) . . ? O42 C73 C72 117(2) . . ? O42 C73 H73A 121.4 . . ? C72 C73 H73A 121.4 . . ? O43 C74 C72 100(2) . . ? O43 C74 H74A 111.8 . . ? C72 C74 H74A 111.8 . . ? O43 C74 H74B 111.8 . . ? C72 C74 H74B 111.8 . . ? H74A C74 H74B 109.5 . . ? C75 O44 Fe12 129.5(4) . . ? C75 O45 Fe13 125.7(5) . . ? O45 C75 O44 124.7(6) . . ? O45 C75 C76 116.9(7) . . ? O44 C75 C76 118.5(7) . . ? C77 C76 C79 110.8(8) . . ? C77 C76 C75 111.2(7) . . ? C79 C76 C75 108.3(7) . . ? C77 C76 C78 109.6(7) . . ? C79 C76 C78 110.1(9) . . ? C75 C76 C78 106.9(7) . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C76 C78 H78A 109.5 . . ? C76 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C76 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C76 C79 H79A 109.5 . . ? C76 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C76 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C80 O46 Fe13 128.9(4) . 2_656 ? C80 O47 Fe14 128.3(4) . . ? O47 C80 O46 124.7(6) . . ? O47 C80 C81 117.8(6) . . ? O46 C80 C81 117.5(6) . . ? C84 C81 C83 110.2(9) . . ? C84 C81 C80 107.0(7) . . ? C83 C81 C80 110.6(6) . . ? C84 C81 C82 109.0(7) . . ? C83 C81 C82 111.2(8) . . ? C80 C81 C82 108.8(7) . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C81 C84 H84A 109.5 . . ? C81 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C81 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C85 O48 Fe12 126.2(4) . . ? C85 O49 Fe14 127.3(5) . . ? O49 C85 O48 126.1(7) . . ? O49 C85 C86 115.5(7) . . ? O48 C85 C86 118.4(6) . . ? C88 C86 C85 111.5(7) . . ? C88 C86 C89 111.8(10) . . ? C85 C86 C89 108.7(8) . . ? C88 C86 C87 109.2(10) . . ? C85 C86 C87 105.1(8) . . ? C89 C86 C87 110.3(11) . . ? C86 C87 H87A 109.5 . . ? C86 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C86 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C86 C88 H88A 109.5 . . ? C86 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C86 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C86 C89 H89A 109.5 . . ? C86 C89 H89B 109.5 . . ? H89A C89 H89B 109.5 . . ? C86 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C90 O50 Fe9 127.1(6) . . ? C90 O51 Fe8 136.2(6) . . ? O50 C90 O51 124.0(8) . . ? O50 C90 C91 118.5(8) . . ? O51 C90 C91 117.5(8) . . ? C94 C91 C92 110.3(8) . . ? C94 C91 C93 110.1(9) . . ? C92 C91 C93 110.0(8) . . ? C94 C91 C90 106.5(8) . . ? C92 C91 C90 110.4(7) . . ? C93 C91 C90 109.5(8) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C91 C93 H93A 109.5 . . ? C91 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C91 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C91 C94 H94A 109.5 . . ? C91 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C91 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C95 O52 Fe8 90.5(6) . . ? C95 O53 Fe8 88.8(7) . . ? O52 C95 O53 117.7(10) . . ? O52 C95 C96 124.0(10) . . ? O53 C95 C96 118.3(11) . . ? O52 C95 Fe8 58.7(6) . . ? O53 C95 Fe8 59.2(6) . . ? C96 C95 Fe8 176.1(8) . . ? C97 C96 C95 113.1(11) . . ? C97 C96 C98 111.7(13) . . ? C95 C96 C98 104.5(9) . . ? C97 C96 C99 110.8(11) . . ? C95 C96 C99 108.1(11) . . ? C98 C96 C99 108.3(10) . . ? C96 C97 H97A 109.5 . . ? C96 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C96 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C96 C98 H98A 109.5 . . ? C96 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C96 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C96 C99 H99A 109.5 . . ? C96 C99 H99B 109.5 . . ? H99A C99 H99B 109.5 . . ? C96 C99 H99C 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? C100 O54 Fe8 126.7(8) . . ? O55 C100 O54 128.1(12) . . ? O55 C100 C101 114.9(13) . . ? O54 C100 C101 116.9(13) . . ? C104 C101 C102 112.4(14) . . ? C104 C101 C100 107.6(19) . . ? C102 C101 C100 116.6(16) . . ? C104 C101 C103 112.2(15) . . ? C102 C101 C103 109.5(14) . . ? C100 C101 C103 98(2) . . ? C101 C102 H10A 109.5 . . ? C101 C102 H10B 109.5 . . ? H10A C102 H10B 109.5 . . ? C101 C102 H10C 109.5 . . ? H10A C102 H10C 109.5 . . ? H10B C102 H10C 109.5 . . ? C101 C103 H10D 109.5 . . ? C101 C103 H10E 109.5 . . ? H10D C103 H10E 109.5 . . ? C101 C103 H10F 109.5 . . ? H10D C103 H10F 109.5 . . ? H10E C103 H10F 109.5 . . ? C101 C104 H10G 109.5 . . ? C101 C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? C101 C104 H10I 109.5 . . ? H10G C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? C105 O56 Fe9 143.3(8) . . ? C105 O57 Fe8 127.7(7) . . ? O56 C105 O57 121.3(11) . . ? O56 C105 C106 121.4(12) . . ? O57 C105 C106 117.3(11) . . ? C107 C106 C108 113(2) . . ? C107 C106 C105 111.8(13) . . ? C108 C106 C105 111.0(14) . . ? C107 C106 C109 94.2(19) . . ? C108 C106 C109 116(2) . . ? C105 C106 C109 109.9(13) . . ? C106 C107 H10J 109.5 . . ? C106 C107 H10K 109.5 . . ? H10J C107 H10K 109.5 . . ? C106 C107 H10L 109.5 . . ? H10J C107 H10L 109.5 . . ? H10K C107 H10L 109.5 . . ? C106 C108 H10M 109.5 . . ? C106 C108 H10N 109.5 . . ? H10M C108 H10N 109.5 . . ? C106 C108 H10O 109.4 . . ? H10M C108 H10O 109.5 . . ? H10N C108 H10O 109.5 . . ? C106 C109 H10P 109.5 . . ? C106 C109 H10Q 109.5 . . ? H10P C109 H10Q 109.5 . . ? C106 C109 H10R 109.5 . . ? H10P C109 H10R 109.5 . . ? H10Q C109 H10R 109.5 . . ? C110 O58 Fe10 127.2(7) . . ? C110 O59 Fe9 127.7(6) . . ? O58 C110 O59 124.4(9) . . ? O58 C110 C111 118.5(9) . . ? O59 C110 C111 116.9(9) . . ? C114 C111 C112 107.9(12) . . ? C114 C111 C110 104.5(11) . . ? C112 C111 C110 109.0(10) . . ? C114 C111 C113 116.1(12) . . ? C112 C111 C113 110.4(11) . . ? C110 C111 C113 108.7(10) . . ? C111 C112 H11C 109.5 . . ? C111 C112 H11D 109.5 . . ? H11C C112 H11D 109.5 . . ? C111 C112 H11E 109.5 . . ? H11C C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C111 C113 H11F 109.5 . . ? C111 C113 H11G 109.5 . . ? H11F C113 H11G 109.5 . . ? C111 C113 H11H 109.5 . . ? H11F C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C111 C114 H11I 109.5 . . ? C111 C114 H11J 109.5 . . ? H11I C114 H11J 109.5 . . ? C111 C114 H11K 109.5 . . ? H11I C114 H11K 109.5 . . ? H11J C114 H11K 109.5 . . ? C115 O60 Fe11 133.5(6) . . ? C115 O61 Fe10 130.5(6) . . ? O61 C115 O60 125.7(9) . . ? O61 C115 C116 115.3(9) . . ? O60 C115 C116 119.1(10) . . ? C119 C116 C117 98.8(16) . . ? C119 C116 C115 110.7(10) . . ? C117 C116 C115 110.0(10) . . ? C119 C116 C118 119.9(17) . . ? C117 C116 C118 109.2(12) . . ? C115 C116 C118 107.8(10) . . ? C116 C117 H11L 109.5 . . ? C116 C117 H11M 109.5 . . ? H11L C117 H11M 109.5 . . ? C116 C117 H11N 109.5 . . ? H11L C117 H11N 109.5 . . ? H11M C117 H11N 109.5 . . ? C116 C118 H11O 109.5 . . ? C116 C118 H11P 109.5 . . ? H11O C118 H11P 109.5 . . ? C116 C118 H11Q 109.5 . . ? H11O C118 H11Q 109.5 . . ? H11P C118 H11Q 109.5 . . ? C116 C119 H11R 109.5 . . ? C116 C119 H11S 109.5 . . ? H11R C119 H11S 109.5 . . ? C116 C119 H11T 109.5 . . ? H11R C119 H11T 109.5 . . ? H11S C119 H11T 109.5 . . ? C120 O62 Fe11 128.7(6) . . ? C120 O63 Fe10 134.7(6) . . ? O63 C120 O62 125.3(8) . . ? O63 C120 C121 117.6(9) . . ? O62 C120 C121 117.1(10) . . ? C122 C121 C123 118.4(15) . . ? C122 C121 C120 114.1(11) . . ? C123 C121 C120 110.1(10) . . ? C122 C121 C124 109.6(17) . . ? C123 C121 C124 98.9(14) . . ? C120 C121 C124 103.7(13) . . ? C121 C122 H12C 109.5 . . ? C121 C122 H12D 109.5 . . ? H12C C122 H12D 109.5 . . ? C121 C122 H12E 109.5 . . ? H12C C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? C121 C123 H12F 109.5 . . ? C121 C123 H12G 109.5 . . ? H12F C123 H12G 109.5 . . ? C121 C123 H12H 109.5 . . ? H12F C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? C121 C124 H12I 109.5 . . ? C121 C124 H12J 109.5 . . ? H12I C124 H12J 109.5 . . ? C121 C124 H12K 109.5 . . ? H12I C124 H12K 109.5 . . ? H12J C124 H12K 109.5 . . ? Fe13 O64 Fe14 99.7(2) 2_656 . ? Fe8 O65 Fe9 118.0(3) . . ? O66 C125 O67 115(2) . . ? O66 C125 C127 124(2) . . ? O67 C125 C127 120(2) . . ? C126 C127 C128 116(2) . . ? C126 C127 C125 110(2) . . ? C128 C127 C125 100.7(18) . . ? C126 C127 C129 118(2) . . ? C128 C127 C129 97.9(19) . . ? C125 C127 C129 112(2) . . ? O69 C130 O68 123.2(14) . . ? O69 C130 C131 118.2(14) . . ? O68 C130 C131 118.4(14) . . ? C130 C131 C132 114.6(17) . . ? C130 C131 C134 104.1(17) . . ? C132 C131 C134 107.9(13) . . ? C130 C131 C133 109.3(16) . . ? C132 C131 C133 110.0(13) . . ? C134 C131 C133 110.8(13) . . ? N201 C202 C201 179.6(13) . . ? N301 C302 C301 178.9(12) . . ? N401 C401 C402 153(2) . . ? N501 C501 C502 169.5(18) . . ? N601 C601 C602 170(2) . . ? N701 C701 C702 165(5) . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 3.292 _refine_diff_density_min -1.463 _refine_diff_density_rms 0.166