Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_section_title ;Linking iron(III) carboxylates into high-nuclearity complexes by using Bis-tris ; _publ_contact_author_name 'Mark Murrie' _publ_contact_author_email MARKM@CHEM.GLA.AC.UK loop_ _publ_author_name 'Mark Murrie' 'Alan Ferguson' 'Julie McGregor' 'Andrew Parkin' # Attachment '2006src0286_publish.cif' data_2006src0286 _database_code_depnum_ccdc_archive 'CCDC 664227' _audit_creation_date 07-08-31 _audit_creation_method CRYSTALS_ver_12.84 _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 17.6011(11) _cell_length_b 23.6529(18) _cell_length_c 29.306(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 12200.6(15) _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n a m ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,z+1/2 x+1/2,-y+1/2,-z+1/2 x+1/2,-y+1/2,z -x+1/2,y+1/2,-z -x,-y,z+1/2 x,y,-z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240 0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 _chemical_formula_sum 'C83.5 H159.25 Cl5 Fe10 N2 Na1 O44.625' _chemical_formula_moiety 'C83 H157 Cl4 Fe10 N2 Na1 O44. 0.5CH2Cl2 . 0.625H2O' _chemical_compound_source ? _chemical_formula_weight 2664.14 _cell_measurement_reflns_used 10447 _cell_measurement_theta_min 3 _cell_measurement_theta_max 28 _cell_measurement_temperature 120 _exptl_crystal_description rod _exptl_crystal_colour orange _exptl_crystal_size_min 0.05 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_max 0.32 _exptl_crystal_density_diffrn 1.45 _exptl_crystal_density_meas ? _exptl_crystal_F_000 5440 _exptl_absorpt_coefficient_mu 1.343 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2.10 (Sheldrick, G.M., 2003)' _exptl_absorpt_correction_T_min 0.48 _exptl_absorpt_correction_T_max 0.94 _diffrn_radiation_source 'Bruker-Nonius FR591 rotating anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator '10cm confocal mirrors' _diffrn_measurement_device_type 'Bruker-Nonius 95mm CCD camera on \k-goniostat' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean 9.091 # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' #Although determined using DirAx, the cell is refined in the HKL #package during data reduction _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics Mercury _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 120 _diffrn_reflns_number 53691 _reflns_number_total 24131 _diffrn_reflns_av_R_equivalents 0.101 _diffrn_reflns_theta_min 2.915 _diffrn_reflns_theta_max 27.605 _diffrn_measured_fraction_theta_max 0.926 _diffrn_reflns_theta_full 25.120 _diffrn_measured_fraction_theta_full 0.950 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 38 _reflns_limit_h_min 0 _reflns_limit_h_max 22 _reflns_limit_k_min 0 _reflns_limit_k_max 30 _reflns_limit_l_min 0 _reflns_limit_l_max 38 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.82 _refine_diff_density_max 1.92 _refine_ls_number_reflns 13376 _refine_ls_number_restraints 252 _refine_ls_number_parameters 905 #_refine_ls_R_factor_ref 0.1696 _refine_ls_wR_factor_ref 0.1147 _refine_ls_goodness_of_fit_ref 0.9936 #_reflns_number_all 13376 _refine_ls_R_factor_all 0.1696 _refine_ls_wR_factor_all 0.1147 # No actual I/u(I) cutoff was used for refinement. The # threshold below is used for "_gt" information ONLY: _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 5641 _refine_ls_R_factor_gt 0.0702 _refine_ls_wR_factor_gt 0.0815 _refine_ls_shift/su_max 0.007563 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 867. 718. 152. -7.72 ; _publ_section_exptl_refinement ; The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:0.51) reflect changes in the illuminated volume of the crystal. The H atoms were all placed in geometrically calculated positions. 109 electrons per unit cell were modelled as 2 molecules of disordered dichloromethane and 2.5 molecules of disordered water solvent using the method of van der Sluis and Spek. The data collected are very weak, but the refinement is quite stable. The hydrogen bonding oxygen atom O900/O901 was refined as partially occupied over 2 sites related by a crystallographic mirror plane. ; _publ_section_references ; Duisenberg AJM. Indexing in Single-Crystal Diffractometry with an Obstinate List of Reflections. Journal of Applied Crystallography 1992; 25: 92-96. Duisenberg AJM, Hooft RWW, Schreurs AMM, Kroon J. Accurate cells from area-detector images. Journal of Applied Crystallography 2000; 33: 893-898. Hooft RWW. COLLECT data collection software, Nonius B.V., 1998. Otwinowski Z, Minor W. Processing of X-ray diffraction data collected in oscillation mode. Macromolecular Crystallography, Pt A. 1997; 276: 307-326. Sheldrick, G. M. (2003). SADABS. Version 2.10. Bruker AXS Inc., Madison, Wisconsin, USA. Duisenberg AJM, Kroon-Batenburg LMJ, Schreurs AMM. An intensity evaluation method: EVAL-14. Journal of Applied Crystallography 2003; 36: 220-229. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of G\"ottingen, Federal Republic of Germany. Watkin D.J. (1994). Acta Cryst, A50, 411-437. ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens C50 C 0.0847(5) 0.3426(4) 0.6329(4) 0.0401 1.0000 Uani D . . . . . C51 C 0.1423(5) 0.3876(4) 0.6448(3) 0.0256 1.0000 Uani . . . . . . C53 C 0.0377(6) 0.5601(4) 0.5225(3) 0.0519 1.0000 Uani D . . . . . C54 C 0.0497(5) 0.6125(4) 0.5504(3) 0.0256 1.0000 Uani D . . . . . C55 C 0.0822(6) 0.6594(4) 0.5186(3) 0.0500 1.0000 Uani D . . . . . C56 C -0.0217(5) 0.6333(4) 0.5703(3) 0.0412 1.0000 Uani D . . . . . C62 C 0.0054(5) 0.5439(5) 0.7500 0.0214 1.0000 Uani DS T . . . . C63 C 0.2701(5) 0.4839(4) 0.5662(3) 0.0256 1.0000 Uani . . . . . . C64 C 0.3056(7) 0.2878(5) 0.7500 0.0224 1.0000 Uani S T . . . . C65 C 0.0387(4) 0.5157(3) 0.7078(3) 0.0213 1.0000 Uani D . . . . . C66 C 0.1062(4) 0.6015(4) 0.5902(3) 0.0222 1.0000 Uani . . . . . . C69 C 0.3749(5) 0.6354(4) 0.5913(3) 0.0248 1.0000 Uani . . . . . . C70 C 0.1020(7) 0.3220(5) 0.5856(4) 0.0796 1.0000 Uani D . . . . . C71 C 0.0056(6) 0.3659(5) 0.6338(5) 0.0876 1.0000 Uani D . . . . . C72 C 0.4257(5) 0.6599(4) 0.5538(3) 0.0352 1.0000 Uani D . . . . . C73 C 0.4718(7) 0.7072(5) 0.5755(4) 0.0790 1.0000 Uani D . . . . . C74 C 0.3756(7) 0.6837(5) 0.5154(4) 0.0827 1.0000 Uani D . . . . . C75 C 0.4797(6) 0.6169(5) 0.5348(3) 0.0478 1.0000 Uani D . . . . . C76 C 0.5036(5) 0.3947(4) 0.6310(3) 0.0336 1.0000 Uani D . . . . . C77 C 0.5468(6) 0.3828(5) 0.6746(4) 0.0656 1.0000 Uani D . . . . . C78 C 0.4886(6) 0.3399(4) 0.6057(3) 0.0468 1.0000 Uani D . . . . . C79 C 0.2745(5) 0.4743(5) 0.5144(3) 0.0445 1.0000 Uani D . . . . . C80 C 0.3481(6) 0.4477(5) 0.5025(3) 0.0661 1.0000 Uani D . . . . . C83 C 0.0915(8) 0.2947(4) 0.6669(4) 0.0876 1.0000 Uani D . . . . . C100 C 0.2063(7) 0.8106(4) 0.5732(3) 0.0640 1.0000 Uani D . . . . . C101 C 0.4926(6) 0.6020(5) 0.7500 0.0175 1.0000 Uani DS T . . . . C102 C 0.4442(4) 0.6870(3) 0.7084(3) 0.0228 1.0000 Uani D . . . . . C103 C 0.5761(7) 0.6205(5) 0.7500 0.0252 1.0000 Uani DS T . . . . C104 C 0.4738(4) 0.5674(4) 0.7086(3) 0.0225 1.0000 Uani D . . . . . C105 C 0.3643(4) 0.7103(4) 0.6958(3) 0.0257 1.0000 Uani D . . . . . C106 C 0.3166(8) 0.2237(6) 0.7500 0.037(3) 1.0000 Uiso DS . . . . . C200 C 0.1708(6) 0.8792(4) 0.6343(3) 0.0578 1.0000 Uani D . . . . . C201 C 0.0155(5) 0.6369(3) 0.7079(3) 0.0249 1.0000 Uani D . . . . . C202 C 0.3050(6) 0.8492(5) 0.6239(4) 0.0640 1.0000 Uani D . . . . . C203 C 0.5467(5) 0.4343(4) 0.6006(3) 0.0452 1.0000 Uani D . . . . . C204 C 0.2071(6) 0.4388(4) 0.4995(3) 0.0469 1.0000 Uani D . . . . . C205 C -0.0785(5) 0.5356(5) 0.7500 0.034(3) 1.0000 Uiso DS . . . . . C400 C 0.2223(5) 0.8292(3) 0.6205(3) 0.0255 1.0000 Uani D . . . . . C401 C 0.2699(6) 0.5337(5) 0.4936(3) 0.0617 1.0000 Uani D . . . . . C800 C 0.0821(4) 0.6759(3) 0.6953(3) 0.0216 1.0000 Uani D . . . . . C41 C 0.2138(5) 0.7810(4) 0.6552(3) 0.0247 1.0000 Uani . . . . . . C43 C 0.4287(5) 0.4219(3) 0.6461(3) 0.0245 1.0000 Uani . . . . . . Fe1 Fe 0.17455(6) 0.51256(5) 0.64724(4) 0.0199 1.0000 Uani . . . . . . Fe2 Fe 0.23257(6) 0.64994(5) 0.64883(4) 0.0182 1.0000 Uani . . . . . . Fe3 Fe 0.33457(9) 0.60810(7) 0.7500 0.0164 1.0000 Uani S T . . . . Fe4 Fe 0.15321(9) 0.58564(7) 0.7500 0.0161 1.0000 Uani S T . . . . Fe5 Fe 0.28736(7) 0.39581(5) 0.69789(4) 0.0223 1.0000 Uani . . . . . . Fe6 Fe 0.34628(6) 0.53299(5) 0.64799(4) 0.0191 1.0000 Uani . . . . . . N1 N 0.0329(6) 0.6039(5) 0.7500 0.0264 1.0000 Uani DS T . . . . N2 N 0.4419(5) 0.6536(4) 0.7500 0.0181 1.0000 Uani DS T . . . . O10 O 0.2122(4) 0.7906(2) 0.69666(18) 0.0322 1.0000 Uani . . . . . . O11 O 0.4293(3) 0.4735(2) 0.65259(19) 0.0251 1.0000 Uani . . . . . . O12 O 0.0983(3) 0.5562(2) 0.61132(19) 0.0260 1.0000 Uani . . . . . . O13 O 0.1520(3) 0.6402(2) 0.59912(17) 0.0220 1.0000 Uani . . . . . . O4 O 0.3571(5) 0.4139(4) 0.7500 0.0255 1.0000 Uani DS T . . . . O15 O 0.1175(3) 0.5291(2) 0.70359(18) 0.0208 1.0000 Uani D . . . . . O16 O 0.3150(3) 0.6611(2) 0.60043(19) 0.0245 1.0000 Uani . . . . . . O17 O 0.3725(3) 0.3895(2) 0.65291(19) 0.0257 1.0000 Uani . . . . . . O18 O 0.3306(3) 0.4969(2) 0.58685(18) 0.0281 1.0000 Uani . . . . . . O19 O 0.2114(3) 0.7320(2) 0.63846(16) 0.0227 1.0000 Uani . . . . . . O20 O 0.3934(3) 0.5634(2) 0.70323(17) 0.0177 1.0000 Uani D . . . . . O21 O 0.1202(3) 0.4377(2) 0.6498(2) 0.0279 1.0000 Uani . . . . . . O22 O 0.3034(3) 0.3131(2) 0.71183(18) 0.0265 1.0000 Uani . . . . . . O5 O 0.2116(5) 0.3976(3) 0.7500 0.0238 1.0000 Uani DS T . . . . O25 O 0.2053(3) 0.4833(2) 0.58525(18) 0.0294 1.0000 Uani . . . . . . O26 O 0.2099(3) 0.3715(2) 0.6508(2) 0.0286 1.0000 Uani . . . . . . O27 O 0.4010(3) 0.5932(2) 0.61168(19) 0.0277 1.0000 Uani . . . . . . O28 O 0.1533(3) 0.6480(2) 0.70040(17) 0.0165 1.0000 Uani D . . . . . O29 O 0.3080(3) 0.6673(2) 0.70030(18) 0.0199 1.0000 Uani D . . . . . O3 O 0.2695(3) 0.4776(2) 0.68387(16) 0.0192 1.0000 Uani D . . . . . O1 O 0.2518(4) 0.5620(3) 0.7500 0.0194 1.0000 Uani S T . . . . O2 O 0.2497(3) 0.57148(19) 0.64823(16) 0.0157 1.0000 Uani . . . . . . O37 O 0.6193(6) 0.5685(5) 0.7500 0.0567 1.0000 Uani DS T . . . . O65 O 0.2637(7) 0.8746(4) 0.7500 0.0596 1.0000 Uani S T . . . . Cl3 Cl 0.2435(3) 0.69037(17) 0.40736(13) 0.1169 1.0000 Uani D . . 1 . . Na1 Na 0.2171(2) 0.71821(18) 0.7500 0.0195 1.0000 Uani S T . . . . Cl5 Cl 0.1902(3) 0.78443(17) 0.46076(11) 0.0996 1.0000 Uani D . . 2 . . C2 C 0.1915(7) 0.7539(6) 0.4085(4) 0.0800 1.0000 Uani D . . . . . C4 C 0.3789(12) 0.2085(9) 0.7825(6) 0.047(6) 0.5000 Uiso D . . 1 . . C5 C 0.3241(13) 0.2000(9) 0.7045(7) 0.053(6) 0.5000 Uiso D . . 1 . . C90 C 0.2372(14) 0.2005(9) 0.7705(6) 0.074(8) 0.5000 Uiso D . . 2 . . H531 H 0.0851(16) 0.5486(18) 0.5089(18) 0.0587 1.0000 Uiso D . . . . . H532 H 0.018(3) 0.5311(13) 0.5423(11) 0.0587 1.0000 Uiso D . . . . . H533 H 0.001(3) 0.5683(14) 0.4991(15) 0.0587 1.0000 Uiso D . . . . . H551 H 0.093(3) 0.6933(13) 0.5359(11) 0.0646 1.0000 Uiso D . . . . . H552 H 0.129(2) 0.6455(16) 0.5048(18) 0.0646 1.0000 Uiso D . . . . . H553 H 0.045(2) 0.668(2) 0.4952(15) 0.0646 1.0000 Uiso D . . . . . H561 H -0.0107(18) 0.6656(17) 0.5893(17) 0.0511 1.0000 Uiso D . . . . . H562 H -0.043(2) 0.6031(14) 0.5880(17) 0.0511 1.0000 Uiso D . . . . . H563 H -0.0556(19) 0.644(2) 0.5461(9) 0.0511 1.0000 Uiso D . . . . . H6511 H 0.0321(16) 0.4750(9) 0.7104(11) 0.0284 1.0000 Uiso D . . . . . H6512 H 0.0114(15) 0.5287(14) 0.6813(8) 0.0284 1.0000 Uiso D . . . . . H701 H 0.065(3) 0.294(2) 0.5773(14) 0.0939 1.0000 Uiso D . . . . . H702 H 0.152(2) 0.306(3) 0.5853(12) 0.0939 1.0000 Uiso D . . . . . H703 H 0.100(4) 0.3528(14) 0.5647(10) 0.0939 1.0000 Uiso D . . . . . H711 H -0.0295(16) 0.3375(17) 0.623(3) 0.0957 1.0000 Uiso D . . . . . H712 H -0.007(2) 0.377(3) 0.6647(10) 0.0957 1.0000 Uiso D . . . . . H713 H 0.003(2) 0.399(2) 0.615(2) 0.0957 1.0000 Uiso D . . . . . H731 H 0.503(3) 0.726(2) 0.5526(11) 0.0895 1.0000 Uiso D . . . . . H732 H 0.4376(17) 0.7343(19) 0.588(2) 0.0895 1.0000 Uiso D . . . . . H733 H 0.504(3) 0.6919(14) 0.5990(19) 0.0895 1.0000 Uiso D . . . . . H741 H 0.4072(17) 0.698(3) 0.4918(14) 0.0975 1.0000 Uiso D . . . . . H742 H 0.346(3) 0.714(2) 0.5270(12) 0.0975 1.0000 Uiso D . . . . . H743 H 0.343(3) 0.6542(15) 0.503(2) 0.0975 1.0000 Uiso D . . . . . H751 H 0.513(3) 0.6339(14) 0.5129(17) 0.0671 1.0000 Uiso D . . . . . H752 H 0.509(3) 0.600(2) 0.5587(10) 0.0671 1.0000 Uiso D . . . . . H753 H 0.4517(17) 0.5874(17) 0.520(2) 0.0671 1.0000 Uiso D . . . . . H771 H 0.559(4) 0.4181(12) 0.6889(15) 0.0783 1.0000 Uiso D . . . . . H772 H 0.516(2) 0.361(3) 0.6947(13) 0.0783 1.0000 Uiso D . . . . . H773 H 0.592(2) 0.362(3) 0.6675(11) 0.0783 1.0000 Uiso D . . . . . H781 H 0.463(3) 0.3482(13) 0.5775(13) 0.0619 1.0000 Uiso D . . . . . H782 H 0.457(3) 0.3161(15) 0.6236(13) 0.0619 1.0000 Uiso D . . . . . H783 H 0.5358(15) 0.3214(17) 0.599(2) 0.0619 1.0000 Uiso D . . . . . H801 H 0.351(2) 0.443(3) 0.4704(8) 0.0779 1.0000 Uiso D . . . . . H802 H 0.3892(15) 0.4712(18) 0.512(2) 0.0779 1.0000 Uiso D . . . . . H803 H 0.351(2) 0.4111(15) 0.517(2) 0.0779 1.0000 Uiso D . . . . . H831 H 0.052(3) 0.2682(19) 0.6618(19) 0.0901 1.0000 Uiso D . . . . . H832 H 0.087(4) 0.3095(14) 0.6975(8) 0.0901 1.0000 Uiso D . . . . . H833 H 0.140(2) 0.277(2) 0.6630(19) 0.0901 1.0000 Uiso D . . . . . H1001 H 0.247(2) 0.786(2) 0.5632(12) 0.0745 1.0000 Uiso D . . . . . H1002 H 0.204(4) 0.8426(11) 0.5536(10) 0.0745 1.0000 Uiso D . . . . . H1003 H 0.159(2) 0.791(3) 0.5721(11) 0.0745 1.0000 Uiso D . . . . . H1021 H 0.4788(16) 0.7187(11) 0.7122(11) 0.0310 1.0000 Uiso D . . . . . H1022 H 0.4621(17) 0.6630(12) 0.6845(8) 0.0310 1.0000 Uiso D . . . . . H1042 H 0.4950(16) 0.5298(10) 0.7123(11) 0.0325 1.0000 Uiso D . . . . . H1043 H 0.4955(16) 0.5853(13) 0.6824(8) 0.0325 1.0000 Uiso D . . . . . H1051 H 0.3521(15) 0.7410(11) 0.7161(10) 0.0367 1.0000 Uiso D . . . . . H1052 H 0.3639(16) 0.7242(14) 0.6642(8) 0.0367 1.0000 Uiso D . . . . . H2001 H 0.187(3) 0.894(2) 0.6629(14) 0.0750 1.0000 Uiso D . . . . . H2002 H 0.174(3) 0.9081(16) 0.6113(14) 0.0750 1.0000 Uiso D . . . . . H2003 H 0.1186(14) 0.8667(14) 0.637(2) 0.0750 1.0000 Uiso D . . . . . H2011 H -0.0299(14) 0.6594(12) 0.7127(11) 0.0367 1.0000 Uiso D . . . . . H2012 H 0.0062(19) 0.6107(11) 0.6834(8) 0.0367 1.0000 Uiso D . . . . . H2021 H 0.319(2) 0.854(3) 0.6554(9) 0.0764 1.0000 Uiso D . . . . . H2022 H 0.3114(19) 0.8845(17) 0.608(2) 0.0764 1.0000 Uiso D . . . . . H2023 H 0.3368(16) 0.8207(18) 0.610(2) 0.0764 1.0000 Uiso D . . . . . H2031 H 0.517(2) 0.445(2) 0.5746(13) 0.0544 1.0000 Uiso D . . . . . H2032 H 0.560(3) 0.4680(14) 0.6171(11) 0.0544 1.0000 Uiso D . . . . . H2033 H 0.592(2) 0.4161(15) 0.5903(18) 0.0544 1.0000 Uiso D . . . . . H2041 H 0.207(2) 0.437(2) 0.4672(7) 0.0531 1.0000 Uiso D . . . . . H2042 H 0.1611(14) 0.4563(17) 0.5093(18) 0.0531 1.0000 Uiso D . . . . . H2043 H 0.210(2) 0.4014(12) 0.5121(17) 0.0531 1.0000 Uiso D . . . . . H4011 H 0.265(4) 0.5313(13) 0.4614(8) 0.0682 1.0000 Uiso D . . . . . H4012 H 0.315(2) 0.5547(15) 0.501(2) 0.0682 1.0000 Uiso D . . . . . H4013 H 0.226(3) 0.5531(15) 0.5058(19) 0.0682 1.0000 Uiso D . . . . . H8001 H 0.0806(15) 0.7084(11) 0.7152(10) 0.0299 1.0000 Uiso D . . . . . H8002 H 0.0764(15) 0.6890(14) 0.6643(8) 0.0299 1.0000 Uiso D . . . . . H21 H 0.214(2) 0.7801(12) 0.3877(10) 0.1000 1.0000 Uiso D . . . . . H22 H 0.1397(14) 0.7461(14) 0.3997(11) 0.1000 1.0000 Uiso D . . . . . H3 H 0.268(5) 0.491(3) 0.7125(16) 0.0229 1.0000 Uiso D . . . . . H5 H 0.182(6) 0.429(3) 0.7500 0.0301 1.0000 Uiso DS . . . . . H4 H 0.388(6) 0.443(3) 0.7500 0.0292 1.0000 Uiso DS . . . . . H37 H 0.6711 0.5713 0.7500 0.0500 1.0000 Uiso . . . . . . H51 H 0.332(8) 0.1601(15) 0.7068(14) 0.0720 0.5000 Uiso D . . 1 . . H52 H 0.367(5) 0.217(5) 0.690(2) 0.0720 0.5000 Uiso D . . 1 . . H53 H 0.279(4) 0.207(5) 0.688(2) 0.0720 0.5000 Uiso D . . 1 . . H41 H 0.388(5) 0.1688(15) 0.781(3) 0.0585 0.5000 Uiso D . . 1 . . H42 H 0.365(3) 0.218(5) 0.8129(11) 0.0585 0.5000 Uiso D . . 1 . . H43 H 0.424(2) 0.228(4) 0.774(3) 0.0585 0.5000 Uiso D . . 1 . . H901 H 0.1964(18) 0.211(3) 0.7500 0.0798 1.0000 Uiso DS . . 2 . . H902 H 0.228(2) 0.217(2) 0.7998(10) 0.0798 0.5000 Uiso D . . 2 . . H903 H 0.240(3) 0.1604(12) 0.774(2) 0.0798 0.5000 Uiso D . . 2 . . H1031 H 0.5873(13) 0.6429(8) 0.7773(5) 0.0418 1.0000 Uiso D . . . . . H651 H 0.2603 0.8464 0.7253 0.0655 1.0000 Uiso . . . . . . O900 O -0.1187(6) 0.5612(5) 0.71531(15) 0.030(3) 0.2500 Uiso D . . 2 . . O901 O -0.1187(6) 0.5612(5) 0.78469(15) 0.030(3) 0.2500 Uiso D . . 1 . . H2051 H -0.0885 0.4935 0.7500 0.0404 0.5000 Uiso . . . . . . H2052 H -0.0992 0.5496 0.7203 0.0404 0.2500 Uiso . . . . . . H2053 H -0.0992 0.5496 0.7797 0.0404 0.2500 Uiso . . . . . . H2054 H -0.0885 0.4935 0.7500 0.0404 0.5000 Uiso . . . . . . H9012 H -0.1608 0.5882 0.7772 0.0311 0.2500 Uiso . . . 1 . . H9001 H -0.1608 0.5882 0.7228 0.0311 0.2500 Uiso . . . 2 . . 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 C50 0.039(6) 0.019(5) 0.063(7) -0.010(5) -0.013(5) -0.012(4) C51 0.027(5) 0.023(5) 0.028(5) -0.007(4) 0.005(4) -0.004(4) C53 0.059(7) 0.043(7) 0.054(7) -0.015(6) -0.035(6) 0.011(6) C54 0.034(5) 0.014(5) 0.029(5) 0.000(4) -0.022(4) -0.006(4) C55 0.053(7) 0.063(8) 0.034(6) 0.007(5) -0.027(5) 0.003(6) C56 0.029(5) 0.042(7) 0.053(7) 0.003(5) -0.006(5) 0.005(5) C62 0.019(6) 0.024(7) 0.021(6) 0.0000 0.0000 0.002(5) C63 0.026(5) 0.031(5) 0.019(4) -0.015(4) 0.001(4) 0.007(4) C64 0.027(7) 0.015(7) 0.026(6) 0.0000 0.0000 0.004(5) C65 0.017(4) 0.021(5) 0.026(4) 0.010(4) -0.003(3) -0.008(4) C66 0.015(4) 0.024(5) 0.028(5) -0.009(4) -0.006(3) 0.003(4) C69 0.023(5) 0.033(6) 0.019(4) -0.006(4) 0.002(4) 0.002(4) C70 0.092(11) 0.073(10) 0.074(10) -0.037(8) -0.010(8) -0.023(8) C71 0.035(7) 0.056(9) 0.171(17) -0.022(9) -0.022(8) -0.021(6) C72 0.033(5) 0.040(6) 0.033(5) 0.009(4) 0.024(4) 0.020(5) C73 0.082(10) 0.049(8) 0.106(11) 0.000(8) 0.060(9) -0.020(7) C74 0.087(10) 0.105(11) 0.057(8) 0.056(8) 0.046(7) 0.050(8) C75 0.039(6) 0.059(8) 0.045(7) 0.012(6) 0.017(5) -0.003(6) C76 0.036(5) 0.024(5) 0.041(6) -0.001(4) 0.013(4) 0.006(5) C77 0.037(7) 0.085(10) 0.074(9) -0.007(8) -0.006(6) 0.024(7) C78 0.059(7) 0.026(6) 0.056(7) -0.012(5) 0.027(6) 0.005(5) C79 0.034(6) 0.070(8) 0.030(5) -0.029(5) -0.002(4) 0.020(6) C80 0.038(6) 0.121(11) 0.040(6) -0.044(7) 0.004(5) 0.005(7) C83 0.113(12) 0.039(8) 0.111(12) 0.017(7) -0.041(9) -0.050(8) C100 0.118(11) 0.042(7) 0.032(6) 0.013(5) -0.005(7) -0.016(7) C101 0.024(6) 0.012(6) 0.017(6) 0.0000 0.0000 0.013(5) C102 0.016(4) 0.022(5) 0.030(5) 0.002(4) 0.001(4) -0.013(4) C103 0.030(7) 0.020(7) 0.026(7) 0.0000 0.0000 -0.005(6) C104 0.010(4) 0.035(5) 0.023(5) 0.005(4) -0.002(3) 0.007(4) C105 0.028(5) 0.035(5) 0.014(4) 0.010(4) 0.002(4) -0.013(4) C200 0.085(9) 0.045(7) 0.043(6) 0.022(5) 0.000(6) 0.007(7) C201 0.025(5) 0.020(5) 0.030(5) -0.004(4) -0.012(4) 0.002(4) C202 0.053(7) 0.057(8) 0.082(9) 0.044(7) 0.006(6) -0.019(6) C203 0.037(6) 0.046(7) 0.052(7) 0.002(5) 0.026(5) 0.009(5) C204 0.048(6) 0.068(8) 0.025(5) -0.025(5) -0.004(5) 0.012(6) C400 0.037(5) 0.018(5) 0.021(4) 0.004(3) 0.007(4) 0.002(4) C401 0.058(8) 0.096(10) 0.031(5) 0.008(6) -0.010(5) -0.008(8) C800 0.027(4) 0.022(5) 0.016(4) 0.001(3) 0.000(4) 0.009(4) C41 0.023(4) 0.028(5) 0.023(5) 0.006(4) -0.008(4) 0.002(4) C43 0.030(5) 0.029(5) 0.015(4) -0.006(4) 0.001(4) 0.011(4) Fe1 0.0193(6) 0.0201(6) 0.0205(6) -0.0042(5) -0.0017(5) 0.0001(5) Fe2 0.0208(6) 0.0185(6) 0.0154(5) -0.0002(5) 0.0003(5) 0.0004(5) Fe3 0.0146(8) 0.0196(9) 0.0151(8) 0.0000 0.0000 -0.0004(7) Fe4 0.0136(8) 0.0168(9) 0.0178(8) 0.0000 0.0000 -0.0025(7) Fe5 0.0255(6) 0.0203(7) 0.0210(6) -0.0009(5) -0.0001(5) 0.0012(5) Fe6 0.0181(6) 0.0221(6) 0.0171(6) -0.0024(5) 0.0000(5) 0.0020(5) N1 0.027(6) 0.034(7) 0.018(5) 0.0000 0.0000 0.000(5) N2 0.024(5) 0.020(6) 0.010(4) 0.0000 0.0000 -0.011(4) O10 0.058(4) 0.022(3) 0.017(3) 0.001(3) -0.003(3) -0.002(3) O11 0.033(3) 0.015(3) 0.028(3) -0.011(3) -0.003(3) 0.006(2) O12 0.027(3) 0.025(4) 0.026(3) 0.003(3) -0.005(3) -0.001(3) O13 0.028(3) 0.023(3) 0.016(3) 0.001(2) -0.007(2) 0.005(3) O4 0.025(5) 0.031(5) 0.021(4) 0.0000 0.0000 -0.003(4) O15 0.025(3) 0.021(3) 0.016(3) -0.005(2) -0.003(2) -0.007(3) O16 0.021(3) 0.028(4) 0.024(3) 0.001(3) 0.005(2) 0.007(3) O17 0.028(3) 0.026(3) 0.023(3) -0.002(3) 0.003(3) 0.006(3) O18 0.023(3) 0.038(4) 0.023(3) -0.014(3) 0.001(3) 0.008(3) O19 0.032(3) 0.022(3) 0.014(3) 0.000(2) 0.000(2) 0.002(3) O20 0.017(3) 0.020(3) 0.016(3) -0.001(2) -0.002(2) 0.002(2) O21 0.029(3) 0.023(3) 0.032(3) -0.008(3) -0.002(3) -0.008(3) O22 0.037(4) 0.020(3) 0.022(3) 0.002(3) -0.001(3) 0.005(3) O5 0.031(5) 0.012(4) 0.028(4) 0.0000 0.0000 0.003(4) O25 0.037(4) 0.029(4) 0.022(3) -0.013(3) 0.000(3) -0.008(3) O26 0.035(3) 0.025(3) 0.026(3) -0.009(3) -0.008(3) -0.001(3) O27 0.025(3) 0.033(4) 0.025(3) 0.013(3) 0.006(3) -0.001(3) O28 0.011(3) 0.022(3) 0.017(3) 0.004(2) 0.002(2) 0.006(2) O29 0.017(3) 0.028(3) 0.015(3) 0.004(2) -0.005(2) -0.003(2) O3 0.026(3) 0.014(3) 0.018(3) 0.001(2) 0.000(2) -0.003(2) O1 0.019(5) 0.013(5) 0.026(4) 0.0000 0.0000 -0.002(3) O2 0.017(3) 0.017(3) 0.013(2) -0.003(2) 0.002(2) -0.002(2) O37 0.047(7) 0.056(7) 0.067(8) 0.0000 0.0000 0.000(6) O65 0.079(8) 0.049(7) 0.051(6) 0.0000 0.0000 -0.007(6) Cl3 0.171(5) 0.092(3) 0.088(3) 0.005(2) -0.008(3) 0.022(3) Na1 0.022(2) 0.022(3) 0.014(2) 0.0000 0.0000 -0.002(2) Cl5 0.133(4) 0.116(3) 0.050(2) -0.006(2) -0.002(2) -0.023(3) C2 0.071(9) 0.115(12) 0.054(8) -0.005(8) -0.011(7) 0.001(9) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.9554(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C50 . C51 . 1.511(11) yes C50 . C70 . 1.500(14) yes C50 . C71 . 1.497(13) yes C50 . C83 . 1.514(13) yes C51 . O21 . 1.255(9) yes C51 . O26 . 1.262(9) yes C53 . C54 . 1.500(11) yes C53 . H531 . 0.965(19) no C53 . H532 . 0.963(19) no C53 . H533 . 0.964(19) no C54 . C55 . 1.559(12) yes C54 . C56 . 1.470(12) yes C54 . C66 . 1.554(10) yes C55 . H551 . 0.966(19) no C55 . H552 . 0.968(19) no C55 . H553 . 0.965(19) no C56 . H561 . 0.965(19) no C56 . H562 . 0.960(19) no C56 . H563 . 0.960(19) no C62 . C65 8_556 1.523(10) yes C62 . C65 . 1.523(10) yes C62 . C205 . 1.491(8) yes C62 . N1 . 1.498(15) yes C63 . C79 . 1.538(10) yes C63 . O18 . 1.262(9) yes C63 . O25 . 1.270(9) yes C64 . O22 8_556 1.269(7) yes C64 . C106 . 1.529(17) yes C64 . O22 . 1.269(7) yes C65 . O15 . 1.429(8) yes C65 . H6511 . 0.974(19) no C65 . H6512 . 0.962(19) no C66 . O12 . 1.246(9) yes C66 . O13 . 1.247(9) yes C69 . C72 . 1.529(11) yes C69 . O16 . 1.246(9) yes C69 . O27 . 1.253(10) yes C70 . H701 . 0.96(2) no C70 . H702 . 0.96(2) no C70 . H703 . 0.95(2) no C71 . H711 . 0.96(2) no C71 . H712 . 0.97(2) no C71 . H713 . 0.96(2) no C72 . C73 . 1.520(14) yes C72 . C74 . 1.538(13) yes C72 . C75 . 1.502(12) yes C73 . H731 . 0.965(19) no C73 . H732 . 0.96(2) no C73 . H733 . 0.96(2) no C74 . H741 . 0.94(2) no C74 . H742 . 0.95(2) no C74 . H743 . 0.97(2) no C75 . H751 . 0.960(19) no C75 . H752 . 0.958(19) no C75 . H753 . 0.962(19) no C76 . C77 . 1.512(13) yes C76 . C78 . 1.517(12) yes C76 . C203 . 1.498(12) yes C76 . C43 . 1.532(11) yes C77 . H771 . 0.959(19) no C77 . H772 . 0.957(19) no C77 . H773 . 0.955(19) no C78 . H781 . 0.961(19) no C78 . H782 . 0.950(19) no C78 . H783 . 0.955(19) no C79 . C80 . 1.482(12) yes C79 . C204 . 1.517(13) yes C79 . C401 . 1.534(13) yes C80 . H801 . 0.947(19) no C80 . H802 . 0.954(19) no C80 . H803 . 0.964(19) no C83 . H831 . 0.947(19) no C83 . H832 . 0.97(2) no C83 . H833 . 0.97(2) no C100 . C400 . 1.482(12) yes C100 . H1001 . 0.969(19) no C100 . H1002 . 0.951(19) no C100 . H1003 . 0.961(19) no C101 . C104 8_556 1.501(10) yes C101 . C103 . 1.534(15) yes C101 . C104 . 1.501(10) yes C101 . N2 . 1.511(14) yes C102 . C105 . 1.554(10) yes C102 . N2 . 1.454(9) yes C102 . H1021 . 0.971(19) no C102 . H1022 . 0.956(19) no C103 . H1031 8_556 0.980(14) no C103 . O37 . 1.447(15) yes C103 . H1031 . 0.980(14) no C104 . O20 . 1.428(8) yes C104 . H1042 . 0.971(19) no C104 . H1043 . 0.955(19) no C105 . O29 . 1.427(8) yes C105 . H1051 . 0.962(19) no C105 . H1052 . 0.982(19) no C106 . C4 8_556 1.50(2) yes C106 . C90 8_556 1.62(2) yes C106 . C5 8_556 1.45(2) yes C106 . C4 . 1.50(2) yes C106 . C5 . 1.45(2) yes C106 . C90 . 1.62(2) yes C200 . C400 . 1.545(12) yes C200 . H2001 . 0.956(19) no C200 . H2002 . 0.960(19) no C200 . H2003 . 0.968(19) no C201 . C800 . 1.535(11) yes C201 . N1 . 1.492(10) yes C201 . H2011 . 0.971(19) no C201 . H2012 . 0.964(19) no C202 . C400 . 1.533(12) yes C202 . H2021 . 0.959(19) no C202 . H2022 . 0.963(19) no C202 . H2023 . 0.969(19) no C203 . H2031 . 0.960(19) no C203 . H2032 . 0.963(19) no C203 . H2033 . 0.952(19) no C204 . H2041 . 0.947(19) no C204 . H2042 . 0.955(19) no C204 . H2043 . 0.961(19) no C205 . H2053 8_556 0.999 no C205 . H2052 8_556 0.999 no C205 . O900 8_556 1.379(6) yes C205 . O901 8_556 1.379(6) yes C205 . O900 . 1.379(6) yes C205 . O901 . 1.379(6) yes C205 . H2051 . 1.010 no C205 . H2052 . 0.999 no C205 . H2053 . 0.999 no C205 . H2054 . 1.010 no C400 . C41 . 1.535(10) yes C401 . H4011 . 0.950(19) no C401 . H4012 . 0.963(19) no C401 . H4013 . 0.964(19) no C800 . O28 . 1.425(8) yes C800 . H8001 . 0.964(19) no C800 . H8002 . 0.966(19) no C41 . O10 . 1.237(9) yes C41 . O19 . 1.259(9) yes C43 . O11 . 1.236(9) yes C43 . O17 . 1.268(9) yes Fe1 . O12 . 1.993(6) yes Fe1 . O15 . 1.972(5) yes Fe1 . O21 . 2.014(5) yes Fe1 . O25 . 2.018(5) yes Fe1 . O3 . 2.152(5) yes Fe1 . O2 . 1.922(5) yes Fe2 . Fe6 . 3.4145(15) yes Fe2 . O13 . 2.046(5) yes Fe2 . O16 . 2.046(6) yes Fe2 . O19 . 1.999(5) yes Fe2 . O28 . 2.057(5) yes Fe2 . O29 . 2.050(5) yes Fe2 . O2 . 1.880(5) yes Fe2 . Na1 . 3.387(2) yes Fe3 . O29 8_556 2.074(5) yes Fe3 . O20 8_556 2.017(5) yes Fe3 . N2 . 2.174(9) yes Fe3 . O20 . 2.017(5) yes Fe3 . O29 . 2.074(5) yes Fe3 . O1 . 1.821(7) yes Fe3 . Na1 . 3.325(5) yes Fe4 . O28 8_556 2.071(5) yes Fe4 . O15 8_556 2.008(5) yes Fe4 . N1 . 2.162(10) yes Fe4 . O15 . 2.008(5) yes Fe4 . O28 . 2.071(5) yes Fe4 . O1 . 1.823(7) yes Fe5 . O4 . 2.006(5) yes Fe5 . O17 . 2.001(6) yes Fe5 . O22 . 2.019(6) yes Fe5 . O5 . 2.028(6) yes Fe5 . O26 . 2.022(5) yes Fe5 . O3 . 2.002(5) yes Fe6 . O11 . 2.032(5) yes Fe6 . O18 . 2.004(5) yes Fe6 . O20 . 1.956(5) yes Fe6 . O27 . 2.021(5) yes Fe6 . O3 . 2.156(5) yes Fe6 . O2 . 1.928(5) yes O10 . Na1 . 2.320(6) yes O4 . H4 . 0.88(5) no O5 . H5 . 0.91(5) no O28 . Na1 . 2.477(6) yes O29 . Na1 . 2.476(6) yes O3 . H3 . 0.90(4) no O37 . H37 . 0.913 no O65 . H651 8_556 0.988 no O65 . H651 . 0.988 no Cl3 . C2 . 1.760(13) yes Cl5 . C2 . 1.694(11) yes C2 . H21 . 0.96(2) no C2 . H22 . 0.96(2) no C4 . H41 . 0.96(2) no C4 . H42 . 0.95(2) no C4 . H43 . 0.95(2) no C5 . H51 . 0.96(2) no C5 . H52 . 0.96(2) no C5 . H53 . 0.95(2) no C90 . H901 . 0.967(19) no C90 . H902 . 0.95(2) no C90 . H903 . 0.95(2) no O900 . H9001 . 1.003 no O901 . H9012 . 1.003 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C51 . C50 . C70 . 107.8(8) yes C51 . C50 . C71 . 111.1(8) yes C70 . C50 . C71 . 108.9(10) yes C51 . C50 . C83 . 108.9(8) yes C70 . C50 . C83 . 110.4(9) yes C71 . C50 . C83 . 109.8(10) yes C50 . C51 . O21 . 118.9(7) yes C50 . C51 . O26 . 116.9(8) yes O21 . C51 . O26 . 124.1(7) yes C54 . C53 . H531 . 109.6(17) no C54 . C53 . H532 . 108.1(17) no H531 . C53 . H532 . 111.0(18) no C54 . C53 . H533 . 108.5(17) no H531 . C53 . H533 . 110.2(18) no H532 . C53 . H533 . 109.4(18) no C53 . C54 . C55 . 108.3(7) yes C53 . C54 . C56 . 111.8(8) yes C55 . C54 . C56 . 108.3(8) yes C53 . C54 . C66 . 111.2(7) yes C55 . C54 . C66 . 109.5(7) yes C56 . C54 . C66 . 107.8(7) yes C54 . C55 . H551 . 110.2(17) no C54 . C55 . H552 . 108.5(17) no H551 . C55 . H552 . 110.0(18) no C54 . C55 . H553 . 109.2(17) no H551 . C55 . H553 . 109.0(18) no H552 . C55 . H553 . 110.0(18) no C54 . C56 . H561 . 108.8(17) no C54 . C56 . H562 . 107.7(17) no H561 . C56 . H562 . 110.8(18) no C54 . C56 . H563 . 108.9(17) no H561 . C56 . H563 . 110.4(18) no H562 . C56 . H563 . 110.1(18) no C65 8_556 C62 . C65 . 108.7(9) yes C65 8_556 C62 . C205 . 108.8(6) yes C65 . C62 . C205 . 108.8(6) yes C65 8_556 C62 . N1 . 106.9(6) yes C65 . C62 . N1 . 106.9(6) yes C205 . C62 . N1 . 116.4(10) yes C79 . C63 . O18 . 117.9(7) yes C79 . C63 . O25 . 118.5(7) yes O18 . C63 . O25 . 123.3(6) yes O22 8_556 C64 . C106 . 118.1(5) yes O22 8_556 C64 . O22 . 123.7(11) yes C106 . C64 . O22 . 118.1(5) yes C62 . C65 . O15 . 110.2(7) yes C62 . C65 . H6511 . 108.9(16) no O15 . C65 . H6511 . 110.0(16) no C62 . C65 . H6512 . 108.8(16) no O15 . C65 . H6512 . 110.2(16) no H6511 . C65 . H6512 . 108.8(17) no C54 . C66 . O12 . 116.4(7) yes C54 . C66 . O13 . 116.6(7) yes O12 . C66 . O13 . 126.9(7) yes C72 . C69 . O16 . 117.7(8) yes C72 . C69 . O27 . 115.5(7) yes O16 . C69 . O27 . 126.7(8) yes C50 . C70 . H701 . 109.0(18) no C50 . C70 . H702 . 108.9(18) no H701 . C70 . H702 . 109.7(18) no C50 . C70 . H703 . 109.8(18) no H701 . C70 . H703 . 109.7(18) no H702 . C70 . H703 . 109.7(18) no C50 . C71 . H711 . 109.5(18) no C50 . C71 . H712 . 108.6(18) no H711 . C71 . H712 . 109.9(18) no C50 . C71 . H713 . 109.5(18) no H711 . C71 . H713 . 110.2(18) no H712 . C71 . H713 . 109.1(18) no C69 . C72 . C73 . 106.9(8) yes C69 . C72 . C74 . 109.3(8) yes C73 . C72 . C74 . 110.1(9) yes C69 . C72 . C75 . 112.4(8) yes C73 . C72 . C75 . 108.5(8) yes C74 . C72 . C75 . 109.8(8) yes C72 . C73 . H731 . 109.8(17) no C72 . C73 . H732 . 108.8(18) no H731 . C73 . H732 . 108.9(18) no C72 . C73 . H733 . 109.8(18) no H731 . C73 . H733 . 109.5(18) no H732 . C73 . H733 . 110.0(18) no C72 . C74 . H741 . 109.0(18) no C72 . C74 . H742 . 109.3(18) no H741 . C74 . H742 . 108.9(18) no C72 . C74 . H743 . 109.7(18) no H741 . C74 . H743 . 109.6(18) no H742 . C74 . H743 . 110.2(18) no C72 . C75 . H751 . 110.6(17) no C72 . C75 . H752 . 110.5(17) no H751 . C75 . H752 . 109.0(18) no C72 . C75 . H753 . 109.8(17) no H751 . C75 . H753 . 108.0(18) no H752 . C75 . H753 . 108.9(18) no C77 . C76 . C78 . 110.0(9) yes C77 . C76 . C203 . 111.4(8) yes C78 . C76 . C203 . 109.4(7) yes C77 . C76 . C43 . 105.4(7) yes C78 . C76 . C43 . 110.5(8) yes C203 . C76 . C43 . 110.1(7) yes C76 . C77 . H771 . 108.6(17) no C76 . C77 . H772 . 109.9(18) no H771 . C77 . H772 . 109.3(18) no C76 . C77 . H773 . 109.2(17) no H771 . C77 . H773 . 110.9(18) no H772 . C77 . H773 . 109.0(18) no C76 . C78 . H781 . 109.2(17) no C76 . C78 . H782 . 109.7(17) no H781 . C78 . H782 . 108.8(18) no C76 . C78 . H783 . 109.4(17) no H781 . C78 . H783 . 109.7(18) no H782 . C78 . H783 . 110.0(18) no C63 . C79 . C80 . 109.8(8) yes C63 . C79 . C204 . 109.1(8) yes C80 . C79 . C204 . 112.4(8) yes C63 . C79 . C401 . 104.7(7) yes C80 . C79 . C401 . 109.9(9) yes C204 . C79 . C401 . 110.6(8) yes C79 . C80 . H801 . 108.9(17) no C79 . C80 . H802 . 110.3(17) no H801 . C80 . H802 . 108.6(18) no C79 . C80 . H803 . 109.4(17) no H801 . C80 . H803 . 109.2(18) no H802 . C80 . H803 . 110.4(18) no C50 . C83 . H831 . 109.6(18) no C50 . C83 . H832 . 109.4(18) no H831 . C83 . H832 . 109.2(18) no C50 . C83 . H833 . 109.0(18) no H831 . C83 . H833 . 109.8(18) no H832 . C83 . H833 . 109.7(18) no C400 . C100 . H1001 . 108.6(17) no C400 . C100 . H1002 . 109.9(17) no H1001 . C100 . H1002 . 109.1(18) no C400 . C100 . H1003 . 109.9(17) no H1001 . C100 . H1003 . 110.5(18) no H1002 . C100 . H1003 . 108.9(18) no C104 8_556 C101 . C103 . 111.5(6) yes C104 8_556 C101 . C104 . 108.1(9) yes C103 . C101 . C104 . 111.5(6) yes C104 8_556 C101 . N2 . 108.1(6) yes C103 . C101 . N2 . 109.6(9) yes C104 . C101 . N2 . 108.1(6) yes C105 . C102 . N2 . 111.5(7) yes C105 . C102 . H1021 . 108.8(16) no N2 . C102 . H1021 . 109.9(16) no C105 . C102 . H1022 . 109.6(17) no N2 . C102 . H1022 . 107.5(17) no H1021 . C102 . H1022 . 109.5(17) no C101 . C103 . H1031 8_556 110.3(11) no C101 . C103 . O37 . 105.2(9) yes H1031 8_556 C103 . O37 . 110.7(11) no C101 . C103 . H1031 . 110.3(11) no H1031 8_556 C103 . H1031 . 109.6(17) no O37 . C103 . H1031 . 110.7(11) no C101 . C104 . O20 . 110.1(7) yes C101 . C104 . H1042 . 108.9(16) no O20 . C104 . H1042 . 109.4(17) no C101 . C104 . H1043 . 108.7(17) no O20 . C104 . H1043 . 109.7(17) no H1042 . C104 . H1043 . 110.0(17) no C102 . C105 . O29 . 110.7(6) yes C102 . C105 . H1051 . 108.8(16) no O29 . C105 . H1051 . 109.1(17) no C102 . C105 . H1052 . 110.4(16) no O29 . C105 . H1052 . 108.7(16) no H1051 . C105 . H1052 . 109.0(17) no C64 . C106 . C4 8_556 109.3(11) yes C64 . C106 . C90 8_556 103.1(12) yes C4 8_556 C106 . C90 8_556 108.3(11) yes C64 . C106 . C5 8_556 113.2(10) yes C4 8_556 C106 . C5 8_556 115.2(15) yes C90 8_556 C106 . C5 8_556 106.8(14) yes C64 . C106 . C4 . 109.3(11) yes C4 8_556 C106 . C4 . 79.1(17) yes C90 8_556 C106 . C4 . 142.1(14) yes C5 8_556 C106 . C4 . 42.0(10) yes C64 . C106 . C5 . 113.2(10) yes C4 8_556 C106 . C5 . 42.0(10) yes C90 8_556 C106 . C5 . 66.8(11) yes C5 8_556 C106 . C5 . 133.4(19) yes C4 . C106 . C5 . 115.2(15) yes C64 . C106 . C90 . 103.1(12) yes C4 8_556 C106 . C90 . 142.1(14) yes C90 8_556 C106 . C90 . 43.7(13) yes C5 8_556 C106 . C90 . 66.8(11) yes C4 . C106 . C90 . 108.3(11) yes C5 . C106 . C90 . 106.8(14) yes C400 . C200 . H2001 . 109.6(17) no C400 . C200 . H2002 . 109.2(17) no H2001 . C200 . H2002 . 109.5(18) no C400 . C200 . H2003 . 110.0(17) no H2001 . C200 . H2003 . 109.8(18) no H2002 . C200 . H2003 . 108.7(18) no C800 . C201 . N1 . 110.9(7) yes C800 . C201 . H2011 . 109.6(16) no N1 . C201 . H2011 . 109.6(17) no C800 . C201 . H2012 . 109.7(17) no N1 . C201 . H2012 . 108.3(17) no H2011 . C201 . H2012 . 108.6(17) no C400 . C202 . H2021 . 109.7(17) no C400 . C202 . H2022 . 110.3(17) no H2021 . C202 . H2022 . 109.4(18) no C400 . C202 . H2023 . 107.8(18) no H2021 . C202 . H2023 . 110.2(18) no H2022 . C202 . H2023 . 109.3(18) no C76 . C203 . H2031 . 110.7(17) no C76 . C203 . H2032 . 110.4(17) no H2031 . C203 . H2032 . 108.9(18) no C76 . C203 . H2033 . 109.1(17) no H2031 . C203 . H2033 . 108.9(18) no H2032 . C203 . H2033 . 108.8(18) no C79 . C204 . H2041 . 108.8(17) no C79 . C204 . H2042 . 109.6(17) no H2041 . C204 . H2042 . 108.7(18) no C79 . C204 . H2043 . 111.0(17) no H2041 . C204 . H2043 . 109.7(18) no H2042 . C204 . H2043 . 109.2(18) no C62 . C205 . H2053 8_556 108.5 no C62 . C205 . H2052 8_556 108.5 no H2053 8_556 C205 . H2052 8_556 120.8 no C62 . C205 . O900 8_556 116.7(8) yes H2053 8_556 C205 . O900 8_556 107.9 no H2052 8_556 C205 . O900 8_556 13.0 no C62 . C205 . O901 8_556 116.7(8) yes H2053 8_556 C205 . O901 8_556 13.0 no H2052 8_556 C205 . O901 8_556 107.9 no O900 8_556 C205 . O901 8_556 95.0(7) yes C62 . C205 . O900 . 116.7(8) yes H2053 8_556 C205 . O900 . 13.0 no H2052 8_556 C205 . O900 . 107.9 no O900 8_556 C205 . O900 . 95.0(7) yes C62 . C205 . O901 . 116.7(8) yes H2053 8_556 C205 . O901 . 107.9 no H2052 8_556 C205 . O901 . 13.0 no O901 8_556 C205 . O901 . 95.0(7) yes C62 . C205 . H2051 . 107.6 no H2053 8_556 C205 . H2051 . 105.3 no H2052 8_556 C205 . H2051 . 105.3 no O900 8_556 C205 . H2051 . 110.1 no O901 8_556 C205 . H2051 . 110.1 no C62 . C205 . H2052 . 108.5 no H2052 8_556 C205 . H2052 . 120.8 no O900 8_556 C205 . H2052 . 107.9 no O901 8_556 C205 . H2052 . 13.0 no C62 . C205 . H2053 . 108.5 no H2053 8_556 C205 . H2053 . 120.8 no O900 8_556 C205 . H2053 . 13.0 no O901 8_556 C205 . H2053 . 107.9 no C62 . C205 . H2054 . 107.6 no H2053 8_556 C205 . H2054 . 105.3 no H2052 8_556 C205 . H2054 . 105.3 no O900 8_556 C205 . H2054 . 110.1 no O901 8_556 C205 . H2054 . 110.1 no O900 . C205 . O901 . 95.0(7) yes O900 . C205 . H2051 . 110.1 no O901 . C205 . H2051 . 110.1 no O900 . C205 . H2052 . 13.0 no O901 . C205 . H2052 . 107.9 no H2051 . C205 . H2052 . 105.3 no O900 . C205 . H2053 . 107.9 no O901 . C205 . H2053 . 13.0 no H2051 . C205 . H2053 . 105.3 no H2052 . C205 . H2053 . 120.8 no O900 . C205 . H2054 . 110.1 no O901 . C205 . H2054 . 110.1 no H2052 . C205 . H2054 . 105.3 no H2053 . C205 . H2054 . 105.3 no C200 . C400 . C202 . 107.7(8) yes C200 . C400 . C100 . 111.1(8) yes C202 . C400 . C100 . 109.4(8) yes C200 . C400 . C41 . 109.8(7) yes C202 . C400 . C41 . 106.2(7) yes C100 . C400 . C41 . 112.4(7) yes C79 . C401 . H4011 . 110.1(17) no C79 . C401 . H4012 . 109.9(17) no H4011 . C401 . H4012 . 109.0(18) no C79 . C401 . H4013 . 109.4(17) no H4011 . C401 . H4013 . 109.1(18) no H4012 . C401 . H4013 . 109.2(18) no C201 . C800 . O28 . 111.6(6) yes C201 . C800 . H8001 . 108.2(16) no O28 . C800 . H8001 . 109.3(16) no C201 . C800 . H8002 . 109.8(16) no O28 . C800 . H8002 . 109.8(16) no H8001 . C800 . H8002 . 108.1(17) no C400 . C41 . O10 . 121.1(7) yes C400 . C41 . O19 . 115.4(7) yes O10 . C41 . O19 . 123.4(7) yes C76 . C43 . O11 . 116.9(8) yes C76 . C43 . O17 . 117.6(7) yes O11 . C43 . O17 . 125.4(7) yes O12 . Fe1 . O15 . 89.8(2) yes O12 . Fe1 . O21 . 98.9(2) yes O15 . Fe1 . O21 . 84.3(2) yes O12 . Fe1 . O25 . 83.3(2) yes O15 . Fe1 . O25 . 163.5(2) yes O21 . Fe1 . O25 . 81.9(2) yes O12 . Fe1 . O3 . 170.2(2) yes O15 . Fe1 . O3 . 93.1(2) yes O21 . Fe1 . O3 . 90.7(2) yes O25 . Fe1 . O3 . 96.2(2) yes O12 . Fe1 . O2 . 95.5(2) yes O15 . Fe1 . O2 . 101.2(2) yes O21 . Fe1 . O2 . 164.6(2) yes O25 . Fe1 . O2 . 94.4(2) yes O3 . Fe1 . O2 . 74.7(2) yes Fe6 . Fe2 . O13 . 108.07(16) yes Fe6 . Fe2 . O16 . 71.60(16) yes O13 . Fe2 . O16 . 90.7(2) yes Fe6 . Fe2 . O19 . 153.43(16) yes O13 . Fe2 . O19 . 82.6(2) yes O16 . Fe2 . O19 . 84.3(2) yes Fe6 . Fe2 . O28 . 112.61(15) yes O13 . Fe2 . O28 . 92.91(19) yes O16 . Fe2 . O28 . 173.2(2) yes O19 . Fe2 . O28 . 90.4(2) yes Fe6 . Fe2 . O29 . 77.76(15) yes O13 . Fe2 . O29 . 174.2(2) yes O16 . Fe2 . O29 . 91.4(2) yes O19 . Fe2 . O29 . 92.2(2) yes O28 . Fe2 . O29 . 84.4(2) yes Fe6 . Fe2 . O2 . 26.65(14) yes O13 . Fe2 . O2 . 89.6(2) yes O16 . Fe2 . O2 . 90.4(2) yes O19 . Fe2 . O2 . 170.6(2) yes O28 . Fe2 . O2 . 95.4(2) yes Fe6 . Fe2 . Na1 . 116.08(8) yes O13 . Fe2 . Na1 . 128.41(18) yes O16 . Fe2 . Na1 . 127.01(18) yes O19 . Fe2 . Na1 . 69.84(15) yes O28 . Fe2 . Na1 . 46.63(16) yes O29 . Fe2 . O2 . 95.8(2) yes O29 . Fe2 . Na1 . 46.58(17) yes O2 . Fe2 . Na1 . 119.45(17) yes O29 8_556 Fe3 . O20 8_556 89.6(2) yes O29 8_556 Fe3 . N2 . 82.1(2) yes O20 8_556 Fe3 . N2 . 79.3(2) yes O29 8_556 Fe3 . O20 . 161.3(2) yes O20 8_556 Fe3 . O20 . 85.6(3) yes N2 . Fe3 . O20 . 79.3(2) yes O29 8_556 Fe3 . O29 . 89.2(3) yes O20 8_556 Fe3 . O29 . 161.3(2) yes N2 . Fe3 . O29 . 82.1(2) yes O20 . Fe3 . O29 . 89.6(2) yes O29 8_556 Fe3 . O1 . 102.9(2) yes O20 8_556 Fe3 . O1 . 95.5(2) yes N2 . Fe3 . O1 . 172.8(4) yes O20 . Fe3 . O1 . 95.5(2) yes O29 . Fe3 . O1 . 102.9(2) yes O29 8_556 Fe3 . Na1 . 48.00(15) yes O20 8_556 Fe3 . Na1 . 136.86(15) yes N2 . Fe3 . Na1 . 98.8(3) yes O20 . Fe3 . Na1 . 136.86(15) yes O29 . Fe3 . Na1 . 48.00(15) yes O1 . Fe3 . Na1 . 88.4(2) yes O28 8_556 Fe4 . O15 8_556 89.9(2) yes O28 8_556 Fe4 . N1 . 81.9(2) yes O15 8_556 Fe4 . N1 . 80.0(3) yes O28 8_556 Fe4 . O15 . 161.8(2) yes O15 8_556 Fe4 . O15 . 85.3(3) yes N1 . Fe4 . O15 . 80.0(3) yes O28 8_556 Fe4 . O28 . 89.2(3) yes O15 8_556 Fe4 . O28 . 161.8(2) yes N1 . Fe4 . O28 . 81.9(2) yes O15 . Fe4 . O28 . 89.9(2) yes O28 8_556 Fe4 . O1 . 102.6(2) yes O15 8_556 Fe4 . O1 . 95.3(2) yes N1 . Fe4 . O1 . 173.6(4) yes O15 . Fe4 . O1 . 95.3(2) yes O28 . Fe4 . O1 . 102.6(2) yes O4 . Fe5 . O17 . 93.4(2) yes O4 . Fe5 . O22 . 88.1(3) yes O17 . Fe5 . O22 . 87.5(2) yes O4 . Fe5 . O5 . 79.9(3) yes O17 . Fe5 . O5 . 171.9(3) yes O22 . Fe5 . O5 . 87.7(3) yes O4 . Fe5 . O26 . 172.9(3) yes O17 . Fe5 . O26 . 92.0(2) yes O22 . Fe5 . O26 . 87.5(2) yes O5 . Fe5 . O26 . 94.4(2) yes O4 . Fe5 . O3 . 92.6(3) yes O17 . Fe5 . O3 . 93.1(2) yes O22 . Fe5 . O3 . 179.0(2) yes O5 . Fe5 . O3 . 91.8(3) yes O26 . Fe5 . O3 . 91.6(2) yes Fe2 . Fe6 . O11 . 168.97(15) yes Fe2 . Fe6 . O18 . 105.72(16) yes O11 . Fe6 . O18 . 82.1(2) yes Fe2 . Fe6 . O20 . 86.82(15) yes O11 . Fe6 . O20 . 84.0(2) yes O18 . Fe6 . O20 . 162.8(2) yes Fe2 . Fe6 . O27 . 73.30(17) yes O11 . Fe6 . O27 . 100.3(2) yes O18 . Fe6 . O27 . 84.0(2) yes O20 . Fe6 . O27 . 88.6(2) yes Fe2 . Fe6 . O3 . 96.99(15) yes O11 . Fe6 . O3 . 89.9(2) yes O18 . Fe6 . O3 . 95.2(2) yes O20 . Fe6 . O3 . 94.9(2) yes O27 . Fe6 . O3 . 169.5(2) yes Fe2 . Fe6 . O2 . 25.94(14) yes O11 . Fe6 . O2 . 163.8(2) yes O18 . Fe6 . O2 . 94.7(2) yes O20 . Fe6 . O2 . 101.4(2) yes O27 . Fe6 . O2 . 95.1(2) yes O3 . Fe6 . O2 . 74.5(2) yes Fe4 . N1 . C62 . 97.3(6) yes Fe4 . N1 . C201 . 107.7(5) yes C62 . N1 . C201 . 115.5(5) yes Fe4 . N1 . C201 8_556 107.7(5) yes C62 . N1 . C201 8_556 115.5(5) yes C201 . N1 . C201 8_556 111.5(9) yes Fe3 . N2 . C101 . 96.5(6) yes Fe3 . N2 . C102 . 107.0(5) yes C101 . N2 . C102 . 115.0(5) yes Fe3 . N2 . C102 8_556 107.0(5) yes C101 . N2 . C102 8_556 115.0(5) yes C102 . N2 . C102 8_556 114.0(9) yes C41 . O10 . Na1 . 121.7(5) yes Fe6 . O11 . C43 . 131.9(5) yes Fe1 . O12 . C66 . 129.3(5) yes Fe2 . O13 . C66 . 132.8(5) yes Fe5 8_556 O4 . Fe5 . 99.2(4) yes Fe5 8_556 O4 . H4 . 123(3) no Fe5 . O4 . H4 . 123(3) no C65 . O15 . Fe4 . 113.2(5) yes C65 . O15 . Fe1 . 121.5(4) yes Fe4 . O15 . Fe1 . 122.7(3) yes Fe2 . O16 . C69 . 133.3(6) yes Fe5 . O17 . C43 . 130.0(5) yes Fe6 . O18 . C63 . 130.4(5) yes Fe2 . O19 . C41 . 145.9(5) yes C104 . O20 . Fe3 . 113.5(4) yes C104 . O20 . Fe6 . 122.4(4) yes Fe3 . O20 . Fe6 . 122.5(3) yes Fe1 . O21 . C51 . 132.7(5) yes Fe5 . O22 . C64 . 129.7(6) yes Fe5 . O5 . Fe5 8_556 97.7(4) yes Fe5 . O5 . H5 . 113(4) no Fe5 8_556 O5 . H5 . 113(4) no Fe1 . O25 . C63 . 129.3(5) yes Fe5 . O26 . C51 . 130.2(6) yes Fe6 . O27 . C69 . 129.7(6) yes C800 . O28 . Fe4 . 113.7(4) yes C800 . O28 . Fe2 . 120.6(4) yes Fe4 . O28 . Fe2 . 122.2(2) yes C800 . O28 . Na1 . 98.6(4) yes Fe4 . O28 . Na1 . 93.8(2) yes Fe2 . O28 . Na1 . 96.2(2) yes C105 . O29 . Fe3 . 112.9(4) yes C105 . O29 . Fe2 . 121.6(4) yes Fe3 . O29 . Fe2 . 121.9(3) yes C105 . O29 . Na1 . 98.9(4) yes Fe3 . O29 . Na1 . 93.5(2) yes Fe2 . O29 . Na1 . 96.4(2) yes Fe6 . O3 . Fe1 . 90.56(19) yes Fe6 . O3 . Fe5 . 126.1(3) yes Fe1 . O3 . Fe5 . 126.6(3) yes Fe6 . O3 . H3 . 105(5) no Fe1 . O3 . H3 . 107(5) no Fe5 . O3 . H3 . 99(5) no Fe4 . O1 . Fe3 . 125.3(4) yes Fe6 . O2 . Fe1 . 105.3(2) yes Fe6 . O2 . Fe2 . 127.4(2) yes Fe1 . O2 . Fe2 . 127.3(3) yes C103 . O37 . H37 . 117.5 no H651 8_556 O65 . H651 . 94.5 no O10 . Na1 . O10 8_556 84.7(3) yes O10 . Na1 . O29 8_556 141.2(3) yes O10 8_556 Na1 . O29 8_556 89.2(2) yes O10 . Na1 . O29 . 89.2(2) yes O10 8_556 Na1 . O29 . 141.2(3) yes O29 8_556 Na1 . O29 . 72.1(3) yes O10 . Na1 . O28 . 94.73(19) yes O10 8_556 Na1 . O28 . 150.9(3) yes O29 8_556 Na1 . O28 . 108.2(2) yes O29 . Na1 . O28 . 67.73(18) yes O10 . Na1 . O28 8_556 150.9(3) yes O10 8_556 Na1 . O28 8_556 94.73(19) yes O29 8_556 Na1 . O28 8_556 67.73(18) yes O29 . Na1 . O28 8_556 108.2(2) yes O28 . Na1 . O28 8_556 71.9(3) yes O10 . Na1 . Fe3 . 126.96(19) yes O10 8_556 Na1 . Fe3 . 126.96(19) yes O29 8_556 Na1 . Fe3 . 38.50(13) yes O29 . Na1 . Fe3 . 38.50(13) yes O28 . Na1 . Fe3 . 75.90(15) yes O10 . Na1 . Fe2 . 76.41(14) yes O10 8_556 Na1 . Fe2 . 160.85(19) yes O29 8_556 Na1 . Fe2 . 103.37(17) yes O29 . Na1 . Fe2 . 36.98(12) yes O28 . Na1 . Fe2 . 37.13(12) yes O10 . Na1 . Fe2 8_556 160.85(19) yes O10 8_556 Na1 . Fe2 8_556 76.41(14) yes O29 8_556 Na1 . Fe2 8_556 36.98(12) yes O29 . Na1 . Fe2 8_556 103.37(17) yes O28 . Na1 . Fe2 8_556 103.32(17) yes O28 8_556 Na1 . Fe3 . 75.90(15) yes O28 8_556 Na1 . Fe2 . 103.32(17) yes Fe3 . Na1 . Fe2 . 64.96(7) yes O28 8_556 Na1 . Fe2 8_556 37.13(12) yes Fe3 . Na1 . Fe2 8_556 64.96(7) yes Fe2 . Na1 . Fe2 8_556 122.18(13) yes Cl3 . C2 . Cl5 . 112.8(7) yes Cl3 . C2 . H21 . 108.7(17) no Cl5 . C2 . H21 . 107.8(17) no Cl3 . C2 . H22 . 108.8(17) no Cl5 . C2 . H22 . 108.2(17) no H21 . C2 . H22 . 110.5(18) no C106 . C4 . H41 . 109.3(18) no C106 . C4 . H42 . 109.9(18) no H41 . C4 . H42 . 109.5(18) no C106 . C4 . H43 . 109.1(18) no H41 . C4 . H43 . 109.0(18) no H42 . C4 . H43 . 110.0(18) no C106 . C5 . H51 . 109.2(18) no C106 . C5 . H52 . 109.2(18) no H51 . C5 . H52 . 109.3(18) no C106 . C5 . H53 . 109.3(18) no H51 . C5 . H53 . 109.6(18) no H52 . C5 . H53 . 110.3(18) no C106 . C90 . H901 . 109.1(17) no C106 . C90 . H902 . 110.2(18) no H901 . C90 . H902 . 109.3(18) no C106 . C90 . H903 . 109.5(18) no H901 . C90 . H903 . 109.4(18) no H902 . C90 . H903 . 109.2(18) no C90 8_556 H901 . C90 . 77(3) no C205 . O900 . H9001 . 119.9 no C205 . O901 . H9012 . 119.9 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag O3 . H3 . O1 . 144 0.90 2.02 2.799(2) yes O37 . H37 . O65 4_566 146 0.91 2.07 2.875(2) yes O65 . H651 . O10 . 151 0.99 1.78 2.686(2) yes O900 8_556 H9012 . O65 4_466 164 1.00 1.78 2.761(2) yes O901 . H9012 . O65 4_466 164 1.00 1.78 2.762(2) yes O900 . H9001 . O65 4_466 164 1.00 1.78 2.761(2) yes O901 8_556 H9001 . O65 4_466 164 1.00 1.78 2.762(2) yes # Attachment 'jm8_publish.cif' data_jm8 _database_code_depnum_ccdc_archive 'CCDC 664228' _audit_creation_date 07-07-27 _audit_creation_method CRYSTALS_ver_12.84 _oxford_structure_analysis_title 'jm8 in Pccn' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 23.6467(11) _cell_length_b 24.0903(12) _cell_length_c 20.2106(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 11513.1(10) _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P c c n ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y,z+1/2 x+1/2,-y,-z+1/2 x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 -x+1/2,-y+1/2,z x+1/2,y+1/2,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C100 H100 Fe10 N20 O30 # Dc = 1.51 Fooo = 5360.00 Mu = 13.02 M = 1310.24 # Found Formula = C86 H163.00 Fe10 N7 O44.00 # Dc = 1.48 FOOO = 5360.00 Mu = 13.05 M = 1278.87 _chemical_formula_sum 'C86 H163.00 Fe10 N7 O44.00' _chemical_formula_moiety 'C86 H163.00 Fe10 N7 O44.00' _chemical_compound_source ? _chemical_formula_weight 2557.73 _cell_measurement_reflns_used 7435 _cell_measurement_theta_min 2 _cell_measurement_theta_max 32 _cell_measurement_temperature 100 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_max 0.30 _exptl_crystal_density_diffrn 1.476 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 5360 _exptl_absorpt_coefficient_mu 1.305 # Sheldrick geometric approximatio 0.68 0.77 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SORTAV (Blessing)' _exptl_absorpt_correction_T_min 0.63 _exptl_absorpt_correction_T_max 0.68 _diffrn_measurement_device_type 'Bruker APEXII CCD diffractometer' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'APEXII (Bruker, 2006)' _computing_cell_refinement APEXII _computing_data_reduction APEXII _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics MERCURY _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 100 _diffrn_reflns_number 15509 _reflns_number_total 73922 _diffrn_reflns_av_R_equivalents 0.066 # Number of reflections with Friedels Law is 15509 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 15535 _diffrn_reflns_theta_min 1.207 _diffrn_reflns_theta_max 29.158 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 29.158 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min 0 _reflns_limit_h_max 32 _reflns_limit_k_min 0 _reflns_limit_k_max 32 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _oxford_diffrn_Wilson_B_factor 1.21 _oxford_diffrn_Wilson_scale 148.55 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.00 _refine_diff_density_max 1.41 _refine_ls_number_reflns 15509 _refine_ls_number_restraints 17 _refine_ls_number_parameters 712 #_refine_ls_R_factor_ref 0.0677 _refine_ls_wR_factor_ref 0.1434 _refine_ls_goodness_of_fit_ref 1.0722 #_reflns_number_all 15509 _refine_ls_R_factor_all 0.0677 _refine_ls_wR_factor_all 0.1434 # No actual I/u(I) cutoff was used for refinement. The # threshold below is used for "_gt" information ONLY: _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 8577 _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_gt 0.0907 _refine_ls_shift/su_max 0.001278 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 314. 524. 326. 148. 37.6 ; _publ_section_exptl_refinement ; All non-hydrogen atoms were located in a difference map; small peaks were identified a minor disordered form of the bis-tris ligand. The occupancy of this form was refined to around 13% and bond length restraints were used to define the geometry of this minor form. The coordinating oxygen and nitrogen atoms and the carbon atoms bound to oxygen atoms in this ligand were refined as occupying single positions. All non-hydrogen bonding hydrogen atoms were placed geometrically and refined as riding or fixed groups. All hydrogen bonding hydrogen atoms (excluding H181) were placed on the difference map and their positions refined with a distance restraint on the bond. H181 was placed in an arbitrary position and refined in a fixed position. ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. R.H. Blessing, Acta Cryst. (1995), a51, 33-38 Bruker AXS (1993). APEXII: Diffractometer control Package; Madison, WI. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Fe2 Fe -0.102701(19) 0.37179(2) -0.04352(2) 0.0148 1.0000 Uani . . . . . . O2 O -0.06215(9) 0.43358(10) -0.07173(11) 0.0143 1.0000 Uani . . . . . . Fe3 Fe -0.03996(2) 0.44980(2) -0.16386(2) 0.0158 1.0000 Uani . . . . . . O3 O -0.07922(10) 0.51875(9) -0.14896(11) 0.0144 1.0000 Uani . . . . . . Fe5 Fe -0.094747(18) 0.508312(19) -0.05559(2) 0.0123 1.0000 Uani . . . . . . O6 O -0.10232(9) 0.49019(10) 0.03957(11) 0.0163 1.0000 Uani . . . . . . C7 C -0.14884(13) 0.50857(15) 0.07801(16) 0.0172 0.875(5) Uani . . P 1 . . C8 C -0.1697(5) 0.4626(9) 0.1248(11) 0.021(6) 0.125(5) Uiso D . P 2 . . C9 C -0.13616(16) 0.49829(16) 0.15197(19) 0.0167 0.875(5) Uani . . P 1 . . C10 C -0.08554(16) 0.53586(16) 0.1720(2) 0.0247 0.875(5) Uani . . P 1 . . O11 O -0.03442(10) 0.51511(10) 0.14390(12) 0.0178 1.0000 Uani . . . . . . C12 C -0.18912(17) 0.51308(18) 0.19123(19) 0.0210 0.875(5) Uani . . P 1 . . O13 O -0.17940(13) 0.50746(16) 0.25964(15) 0.0292 0.875(5) Uani D . P 1 . . N14 N -0.11664(11) 0.43999(12) 0.16001(14) 0.0160 1.0000 Uani D . . . . . C15 C -0.15625(16) 0.39609(17) 0.1352(2) 0.0178 0.875(5) Uani . . P 1 . . C16 C -0.1002(7) 0.3773(4) 0.1658(7) 0.039(8) 0.125(5) Uiso D . P 2 . . C17 C -0.1510(12) 0.3620(14) 0.2118(15) 0.028(7) 0.125(5) Uiso D . P 2 . . O18 O -0.1549(14) 0.3032(14) 0.2221(17) 0.053(8) 0.125(5) Uiso . . P 2 . . C19 C -0.09393(16) 0.42467(18) 0.22654(19) 0.0195 0.875(5) Uani . . P 1 . . C20 C -0.04854(15) 0.38065(16) 0.2179(2) 0.0245 0.875(5) Uani . . P 1 . . O21 O -0.01022(9) 0.39800(10) 0.16677(12) 0.0160 1.0000 Uani . . . . . . Fe4 Fe -0.067577(19) 0.58426(2) -0.19377(2) 0.0137 1.0000 Uani . . . . . . C23 C -0.1024(12) 0.4839(5) 0.2138(5) 0.022(6) 0.125(5) Uiso D . P 2 . . C24 C -0.12394(16) 0.35207(15) 0.09707(17) 0.0215 0.875(5) Uani . . P 2 . . O25 O -0.08431(10) 0.37735(10) 0.05230(12) 0.0171 1.0000 Uani . . . . . . O26 O -0.10756(13) 0.41360(12) -0.20456(14) 0.0308 1.0000 Uani . . . . . . C27 C -0.13671(16) 0.37231(16) -0.18942(18) 0.0240 1.0000 Uani . . . . . . O28 O -0.13805(12) 0.34976(12) -0.13298(14) 0.0262 1.0000 Uani . . . . . . C29 C -0.1723(2) 0.3475(2) -0.2451(2) 0.0369 1.0000 Uani . . . . . . C30 C -0.2197(3) 0.3146(4) -0.2202(3) 0.0786 1.0000 Uani . . . . . . C31 C -0.1953(3) 0.3950(3) -0.2881(4) 0.0745 1.0000 Uani . . . . . . C32 C -0.1319(3) 0.3161(4) -0.2888(3) 0.0755 1.0000 Uani . . . . . . Fe1 Fe -0.045459(19) 0.44382(2) 0.09267(2) 0.0149 1.0000 Uani . . . . . . O1 O 0.02043(10) 0.45174(10) 0.03782(11) 0.0159 1.0000 Uani D . . . . . O35 O -0.14297(11) 0.59681(12) -0.24425(14) 0.0250 1.0000 Uani . . . . . . C36 C -0.12517(15) 0.64287(16) -0.26786(19) 0.0231 1.0000 Uani . . . . . . O37 O -0.07608(11) 0.65845(11) -0.25436(13) 0.0223 1.0000 Uani . . . . . . C38 C -0.16327(18) 0.6765(2) -0.3136(2) 0.0360 1.0000 Uani . . . . . . C39 C -0.1454(2) 0.7375(2) -0.3124(3) 0.0448 1.0000 Uani . . . . . . C40 C -0.1557(3) 0.6528(3) -0.3833(3) 0.0534 1.0000 Uani . . . . . . C41 C -0.2246(2) 0.6706(3) -0.2910(3) 0.0574 1.0000 Uani . . . . . . O42 O -0.10038(11) 0.63427(10) -0.12238(12) 0.0200 1.0000 Uani . . . . . . C43 C -0.13051(14) 0.62632(14) -0.07175(17) 0.0176 1.0000 Uani . . . . . . O44 O -0.13666(10) 0.58029(10) -0.04313(12) 0.0168 1.0000 Uani . . . . . . C45 C -0.15936(18) 0.67652(16) -0.0404(2) 0.0296 1.0000 Uani . . . . . . C46 C -0.2159(2) 0.6598(2) -0.0098(3) 0.0494 1.0000 Uani . . . . . . C47 C -0.1196(3) 0.6975(2) 0.0130(3) 0.0523 1.0000 Uani . . . . . . C48 C -0.1701(3) 0.7210(2) -0.0933(3) 0.0493 1.0000 Uani . . . . . . O49 O -0.04079(11) 0.54896(11) -0.27945(12) 0.0219 1.0000 Uani . . . . . . C50 C -0.02719(15) 0.50108(15) -0.29840(17) 0.0187 1.0000 Uani . . . . . . O51 O -0.01923(13) 0.46010(11) -0.26078(13) 0.0266 1.0000 Uani . . . . . . C52 C -0.01644(18) 0.49332(17) -0.37252(18) 0.0262 1.0000 Uani . . . . . . C53 C 0.0432(3) 0.5153(3) -0.3856(3) 0.0559 1.0000 Uani . . . 1 . . C55 C -0.0215(3) 0.4335(2) -0.3919(2) 0.0504 1.0000 Uani . . . 1 . . C57 C -0.0584(3) 0.5289(3) -0.4119(2) 0.0575 1.0000 Uani . . . 1 . . O59 O -0.17788(10) 0.48000(10) -0.07233(12) 0.0177 1.0000 Uani . . . . . . C60 C -0.20496(14) 0.44158(14) -0.04419(16) 0.0168 1.0000 Uani . . . . . . O61 O -0.18229(10) 0.39746(11) -0.02263(13) 0.0195 1.0000 Uani . . . . . . C62 C -0.26926(14) 0.44751(15) -0.03594(19) 0.0215 1.0000 Uani . . . . . . C63 C -0.29533(17) 0.4212(2) -0.0977(2) 0.0338 1.0000 Uani . . . . . . C64 C -0.28693(17) 0.50862(18) -0.0307(2) 0.0329 1.0000 Uani . . . . . . C65 C -0.28987(16) 0.41667(19) 0.0256(2) 0.0304 1.0000 Uani . . . . . . O66 O -0.03924(11) 0.31288(10) -0.06710(13) 0.0209 1.0000 Uani . . . . . . C67 C -0.07245(16) 0.27271(15) -0.05242(19) 0.0224 1.0000 Uani . . . . . . O68 O -0.11892(11) 0.28416(11) -0.02558(13) 0.0211 1.0000 Uani . . . . . . C69 C -0.05882(18) 0.21333(16) -0.0716(2) 0.0294 1.0000 Uani . . . . . . C70 C -0.0756(3) 0.1742(2) -0.0156(3) 0.0499 1.0000 Uani . . . . . . C71 C -0.0976(3) 0.1989(2) -0.1312(3) 0.0486 1.0000 Uani . . . . . . C72 C 0.0015(2) 0.2069(2) -0.0931(4) 0.0643 1.0000 Uani . . . . . . C73 C 0.0152(3) 0.2229(2) 0.1773(3) 0.0470 1.0000 Uani . . . . . . N74 N 0.0214(3) 0.1928(2) 0.2204(3) 0.0697 1.0000 Uani . . . . . . C75 C 0.0075(3) 0.2594(2) 0.1211(3) 0.0486 1.0000 Uani . . . . . . O4 O 0.00207(13) 0.37292(11) -0.16804(15) 0.0263 1.0000 Uani D . . . . . C77 C 0.3773(3) 0.3616(3) 0.0960(4) 0.0603 1.0000 Uani . . . . . . C78 C 0.3494(3) 0.3717(3) 0.1580(4) 0.0689 1.0000 Uani . . . . . . N79 N 0.4006(3) 0.3522(3) 0.0473(4) 0.0883 1.0000 Uani . . . . . . O80 O -0.22803(14) 0.54566(18) -0.17721(19) 0.0444 1.0000 Uani D . . . . . C81 C 0.2500 0.7500 0.0284(4) 0.0437 1.0000 Uani DS T . . . . C82 C 0.2500 0.7500 -0.0426(4) 0.0484 1.0000 Uani S T . . . . N83 N 0.2500 0.7500 -0.0974(4) 0.0820 1.0000 Uani S T . . . . H121 H -0.1995 0.5525 0.1816 0.0245 0.875(5) Uiso R . P 1 . . H122 H -0.2208 0.4881 0.1776 0.0245 0.875(5) Uiso R . P 1 . . H301 H -0.2415 0.2983 -0.2579 0.1039 1.0000 Uiso R . . . . . H302 H -0.2447 0.3403 -0.1945 0.1039 1.0000 Uiso R . . . . . H303 H -0.2060 0.2842 -0.1906 0.1039 1.0000 Uiso R . . . . . H311 H -0.2183 0.3793 -0.3251 0.1005 1.0000 Uiso R . . . . . H312 H -0.2196 0.4196 -0.2601 0.1005 1.0000 Uiso R . . . . . H313 H -0.1632 0.4171 -0.3067 0.1005 1.0000 Uiso R . . . . . H321 H -0.1532 0.2985 -0.3260 0.1195 1.0000 Uiso R . . . . . H322 H -0.1029 0.3421 -0.3071 0.1195 1.0000 Uiso R . . . . . H323 H -0.1128 0.2866 -0.2621 0.1195 1.0000 Uiso R . . . . . H391 H -0.1703 0.7596 -0.3425 0.0525 1.0000 Uiso R . . . . . H392 H -0.1488 0.7521 -0.2663 0.0525 1.0000 Uiso R . . . . . H393 H -0.1053 0.7406 -0.3275 0.0525 1.0000 Uiso R . . . . . H401 H -0.1798 0.6736 -0.4155 0.0641 1.0000 Uiso R . . . . . H402 H -0.1151 0.6560 -0.3966 0.0641 1.0000 Uiso R . . . . . H403 H -0.1669 0.6127 -0.3832 0.0641 1.0000 Uiso R . . . . . H411 H -0.2501 0.6925 -0.3207 0.0739 1.0000 Uiso R . . . . . H412 H -0.2285 0.6843 -0.2445 0.0739 1.0000 Uiso R . . . . . H413 H -0.2354 0.6305 -0.2930 0.0739 1.0000 Uiso R . . . . . H461 H -0.2346 0.6930 0.0103 0.0614 1.0000 Uiso R . . . . . H462 H -0.2409 0.6439 -0.0449 0.0614 1.0000 Uiso R . . . . . H463 H -0.2090 0.6312 0.0252 0.0614 1.0000 Uiso R . . . . . H471 H -0.1364 0.7305 0.0357 0.0652 1.0000 Uiso R . . . . . H472 H -0.0827 0.7081 -0.0076 0.0652 1.0000 Uiso R . . . . . H473 H -0.1134 0.6672 0.0460 0.0652 1.0000 Uiso R . . . . . H481 H -0.1894 0.7536 -0.0725 0.0615 1.0000 Uiso R . . . . . H482 H -0.1331 0.7331 -0.1125 0.0615 1.0000 Uiso R . . . . . H483 H -0.1946 0.7055 -0.1292 0.0615 1.0000 Uiso R . . . . . H531 H 0.0524 0.5111 -0.4336 0.0883 1.0000 Uiso R . . 1 . . H532 H 0.0452 0.5554 -0.3730 0.0883 1.0000 Uiso R . . 1 . . H533 H 0.0710 0.4937 -0.3586 0.0883 1.0000 Uiso R . . 1 . . H551 H -0.0143 0.4295 -0.4405 0.0697 1.0000 Uiso R . . 1 . . H552 H -0.0605 0.4201 -0.3814 0.0697 1.0000 Uiso R . . 1 . . H553 H 0.0067 0.4109 -0.3668 0.0697 1.0000 Uiso R . . 1 . . H571 H -0.0514 0.5237 -0.4603 0.0750 1.0000 Uiso R . . 1 . . H572 H -0.0529 0.5688 -0.4000 0.0750 1.0000 Uiso R . . 1 . . H573 H -0.0980 0.5175 -0.4011 0.0750 1.0000 Uiso R . . 1 . . H631 H -0.3375 0.4235 -0.0961 0.0424 1.0000 Uiso R . . . . . H632 H -0.2812 0.4414 -0.1377 0.0424 1.0000 Uiso R . . . . . H633 H -0.2835 0.3814 -0.1001 0.0424 1.0000 Uiso R . . . . . H641 H -0.3289 0.5115 -0.0255 0.0403 1.0000 Uiso R . . . . . H642 H -0.2750 0.5286 -0.0717 0.0403 1.0000 Uiso R . . . . . H643 H -0.2680 0.5257 0.0086 0.0403 1.0000 Uiso R . . . . . H651 H -0.3318 0.4208 0.0302 0.0377 1.0000 Uiso R . . . . . H652 H -0.2708 0.4324 0.0656 0.0377 1.0000 Uiso R . . . . . H653 H -0.2801 0.3764 0.0213 0.0377 1.0000 Uiso R . . . . . H701 H -0.0664 0.1352 -0.0286 0.0643 1.0000 Uiso R . . . . . H702 H -0.1172 0.1776 -0.0079 0.0643 1.0000 Uiso R . . . . . H703 H -0.0548 0.1840 0.0259 0.0643 1.0000 Uiso R . . . . . H711 H -0.0901 0.1598 -0.1456 0.0657 1.0000 Uiso R . . . . . H712 H -0.0894 0.2248 -0.1686 0.0657 1.0000 Uiso R . . . . . H713 H -0.1382 0.2026 -0.1179 0.0657 1.0000 Uiso R . . . . . H721 H 0.0086 0.1672 -0.1050 0.0801 1.0000 Uiso R . . . . . H722 H 0.0082 0.2309 -0.1327 0.0801 1.0000 Uiso R . . . . . H723 H 0.0277 0.2182 -0.0567 0.0801 1.0000 Uiso R . . . . . H751 H 0.0022 0.2984 0.1368 0.0620 1.0000 Uiso R . . . . . H752 H 0.0417 0.2575 0.0921 0.0620 1.0000 Uiso R . . . . . H753 H -0.0265 0.2475 0.0954 0.0620 1.0000 Uiso R . . . . . H781 H 0.3345 0.4105 0.1599 0.0870 1.0000 Uiso R . . . . . H782 H 0.3772 0.3659 0.1947 0.0870 1.0000 Uiso R . . . . . H783 H 0.3174 0.3449 0.1630 0.0870 1.0000 Uiso R . . . . . C701 C -0.14884(13) 0.50857(15) 0.07801(16) 0.0172 0.125(5) Uani D . P 2 . . H71 H -0.1549 0.5495 0.0707 0.0171 0.875(5) Uiso . . P 1 . . H72 H -0.1838 0.4882 0.0648 0.0171 0.875(5) Uiso . . P 1 . . H7011 H -0.1370 0.5383 0.1098 0.0204 0.125(5) Uiso . . P 2 . . H7012 H -0.1802 0.5225 0.0496 0.0204 0.125(5) Uiso . . P 2 . . H171 H -0.1505 0.3821 0.2551 0.0429 0.125(5) Uiso R . P 2 . . H172 H -0.1865 0.3713 0.1874 0.0429 0.125(5) Uiso R . P 2 . . H191 H -0.0772 0.4582 0.2482 0.0219 0.875(5) Uiso R . P 1 . . H192 H -0.1253 0.4099 0.2546 0.0219 0.875(5) Uiso R . P 1 . . H151 H -0.1848 0.4135 0.1053 0.0219 0.875(5) Uiso R . P 1 . . H152 H -0.1760 0.3786 0.1737 0.0219 0.875(5) Uiso R . P 1 . . H81 H -0.1976 0.4779 0.1572 0.0250 0.125(5) Uiso R . P 2 . . H82 H -0.1880 0.4326 0.0981 0.0250 0.125(5) Uiso R . P 2 . . C201 C -0.04854(15) 0.38065(16) 0.2179(2) 0.0245 0.125(5) Uani D . P 2 . . C241 C -0.12394(16) 0.35207(15) 0.09707(17) 0.0215 0.125(5) Uani D . P . . . H2011 H -0.0500 0.4062 0.2565 0.0313 0.125(5) Uiso . . P 2 . . H2012 H -0.0392 0.3417 0.2349 0.0313 0.125(5) Uiso . . P 2 . . H2411 H -0.1641 0.3591 0.0837 0.0261 0.125(5) Uiso . . P . . . H2412 H -0.1183 0.3100 0.0987 0.0261 0.125(5) Uiso . . P . . . H201 H -0.0272 0.3749 0.2608 0.0313 0.875(5) Uiso . . P 1 . . H202 H -0.0664 0.3438 0.2055 0.0313 0.875(5) Uiso . . P 1 . . H241 H -0.1517 0.3283 0.0712 0.0261 0.875(5) Uiso . . P 2 . . H242 H -0.1033 0.3267 0.1287 0.0261 0.875(5) Uiso . . P 2 . . C101 C -0.08554(16) 0.53586(16) 0.1720(2) 0.0247 0.125(5) Uani D . P 2 . . H13 H -0.213(2) 0.520(3) 0.277(3) 0.0500 0.875(5) Uiso D . P 1 . . H41 H -0.008(3) 0.348(2) -0.142(3) 0.0500 1.0000 Uiso D . . . . . H801 H -0.224(3) 0.516(2) -0.213(3) 0.0500 1.0000 Uiso D . . . . . H802 H -0.209(2) 0.524(2) -0.145(3) 0.0500 1.0000 Uiso D . . . . . H811 H 0.284(3) 0.754(7) 0.046(7) 0.0500 0.5000 Uiso D . . . . . H42 H 0.001(3) 0.353(2) -0.201(2) 0.0500 1.0000 Uiso D . . . . . H812 H 0.235(7) 0.717(4) 0.042(6) 0.0500 0.5000 Uiso D . . . . . H181 H -0.1831 0.2930 0.2493 0.0626 0.125(5) Uiso R . P 2 . . H813 H 0.222(5) 0.772(5) 0.044(7) 0.0500 0.5000 Uiso D . . . . . H101 H -0.0923 0.5747 0.1556 0.0301 0.875(5) Uiso . . P 1 . . H102 H -0.0820 0.5367 0.2214 0.0301 0.875(5) Uiso . . P 1 . . H1011 H -0.0788 0.5701 0.1995 0.0301 0.125(5) Uiso . . P 2 . . H1012 H -0.1148 0.5443 0.1377 0.0301 0.125(5) Uiso . . P 2 . . H231 H -0.1358 0.4912 0.2430 0.0231 0.125(5) Uiso R . P 2 . . H232 H -0.0700 0.4707 0.2414 0.0231 0.125(5) Uiso R . P 2 . . H1 H 0.010(3) 0.446(2) -0.001(2) 0.0500 1.0000 Uiso 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 Fe2 0.0119(2) 0.0166(2) 0.0160(2) 0.00302(17) 0.00037(16) -0.00073(16) O2 0.0133(10) 0.0162(10) 0.0135(10) 0.0026(8) 0.0014(8) 0.0019(8) Fe3 0.0185(2) 0.0166(2) 0.0124(2) 0.00044(17) 0.00271(17) 0.00015(17) O3 0.0131(10) 0.0170(11) 0.0131(10) 0.0022(8) 0.0001(8) 0.0004(8) Fe5 0.00857(18) 0.0167(2) 0.01158(19) 0.00159(16) 0.00036(15) 0.00026(16) O6 0.0085(9) 0.0265(12) 0.0139(10) 0.0013(9) 0.0016(8) 0.0027(9) C7 0.0109(13) 0.0244(16) 0.0164(14) 0.0023(12) 0.0047(11) 0.0031(12) C9 0.0139(16) 0.0203(18) 0.0157(16) 0.0015(13) 0.0033(13) 0.0003(13) C10 0.0183(16) 0.0235(17) 0.0323(19) -0.0008(15) 0.0114(14) 0.0003(13) O11 0.0133(10) 0.0204(11) 0.0199(11) 0.0022(9) 0.0045(9) 0.0025(9) C12 0.0170(17) 0.029(2) 0.0173(17) 0.0005(15) 0.0057(14) 0.0044(15) O13 0.0203(15) 0.049(2) 0.0179(14) 0.0038(14) 0.0058(11) 0.0075(14) N14 0.0110(11) 0.0220(13) 0.0150(12) 0.0030(11) 0.0008(10) -0.0003(10) C15 0.0111(15) 0.0225(18) 0.0196(18) 0.0047(14) 0.0014(13) -0.0041(13) C19 0.0162(17) 0.029(2) 0.0138(16) 0.0067(14) 0.0038(13) 0.0017(15) C20 0.0152(15) 0.0288(18) 0.0296(19) 0.0119(15) 0.0028(13) -0.0008(13) O21 0.0094(10) 0.0236(12) 0.0149(10) 0.0011(9) 0.0009(8) -0.0006(8) Fe4 0.01090(19) 0.0174(2) 0.0128(2) 0.00287(17) 0.00015(16) 0.00108(16) C24 0.0233(17) 0.0217(16) 0.0195(16) 0.0053(13) 0.0054(13) -0.0023(13) O25 0.0118(10) 0.0229(12) 0.0165(11) 0.0038(9) 0.0029(8) -0.0016(9) O26 0.0405(17) 0.0297(14) 0.0223(13) 0.0035(11) -0.0092(12) -0.0117(13) C27 0.0245(17) 0.0275(18) 0.0200(16) 0.0001(14) -0.0054(14) -0.0031(14) O28 0.0293(14) 0.0276(14) 0.0216(12) 0.0017(11) -0.0049(11) -0.0066(11) C29 0.037(2) 0.049(3) 0.025(2) 0.0020(18) -0.0114(17) -0.013(2) C30 0.084(5) 0.116(6) 0.035(3) -0.003(3) -0.013(3) -0.073(5) C31 0.067(4) 0.086(5) 0.070(4) 0.040(4) -0.047(4) -0.035(4) C32 0.072(5) 0.101(6) 0.053(4) -0.039(4) -0.006(3) 0.003(4) Fe1 0.00848(19) 0.0245(2) 0.0117(2) 0.00215(17) 0.00072(15) 0.00064(17) O1 0.0097(10) 0.0256(12) 0.0123(10) -0.0005(9) -0.0019(8) -0.0022(9) O35 0.0145(11) 0.0348(15) 0.0256(13) 0.0106(11) -0.0036(10) 0.0017(10) C36 0.0175(16) 0.0298(18) 0.0221(16) 0.0092(14) 0.0023(13) 0.0074(14) O37 0.0178(12) 0.0256(13) 0.0234(13) 0.0096(10) 0.0032(10) 0.0045(10) C38 0.0200(18) 0.050(3) 0.038(2) 0.020(2) -0.0019(16) 0.0093(17) C39 0.033(2) 0.045(3) 0.056(3) 0.029(2) 0.006(2) 0.014(2) C40 0.050(3) 0.072(4) 0.038(3) 0.015(3) -0.021(2) 0.006(3) C41 0.019(2) 0.069(4) 0.084(4) 0.041(3) -0.002(2) 0.009(2) O42 0.0214(12) 0.0179(11) 0.0207(12) 0.0027(9) 0.0054(10) 0.0028(9) C43 0.0134(14) 0.0195(15) 0.0199(15) -0.0039(12) 0.0010(12) 0.0029(12) O44 0.0126(10) 0.0191(11) 0.0187(11) 0.0013(9) 0.0033(9) 0.0014(8) C45 0.031(2) 0.0195(17) 0.038(2) 0.0018(16) 0.0180(17) 0.0044(15) C46 0.041(3) 0.033(2) 0.074(4) 0.010(2) 0.036(3) 0.016(2) C47 0.074(4) 0.039(3) 0.043(3) -0.021(2) 0.016(3) -0.008(3) C48 0.057(3) 0.030(2) 0.061(3) 0.017(2) 0.028(3) 0.022(2) O49 0.0272(13) 0.0241(12) 0.0143(11) 0.0023(9) 0.0034(10) 0.0025(10) C50 0.0200(15) 0.0221(16) 0.0141(14) -0.0023(12) 0.0013(12) -0.0031(12) O51 0.0391(16) 0.0240(13) 0.0166(12) 0.0013(10) 0.0069(11) 0.0011(11) C52 0.034(2) 0.032(2) 0.0128(15) -0.0018(14) 0.0031(14) -0.0047(16) C53 0.055(3) 0.082(4) 0.031(2) -0.012(3) 0.020(2) -0.029(3) C55 0.083(4) 0.041(3) 0.027(2) -0.011(2) 0.011(2) -0.009(3) C57 0.081(4) 0.070(4) 0.021(2) -0.003(2) -0.010(2) 0.018(3) O59 0.0132(10) 0.0230(12) 0.0171(11) 0.0025(9) -0.0018(8) -0.0017(9) C60 0.0135(14) 0.0196(15) 0.0173(15) 0.0008(12) -0.0031(11) -0.0027(12) O61 0.0119(10) 0.0225(12) 0.0240(12) 0.0045(10) -0.0008(9) 0.0000(9) C62 0.0104(13) 0.0238(17) 0.0304(18) 0.0052(14) -0.0024(13) -0.0009(12) C63 0.0186(17) 0.048(3) 0.034(2) 0.0038(19) -0.0135(16) -0.0065(17) C64 0.0172(16) 0.032(2) 0.050(3) 0.0054(19) 0.0055(17) 0.0029(15) C65 0.0131(15) 0.042(2) 0.036(2) 0.0105(18) 0.0036(15) -0.0028(15) O66 0.0180(11) 0.0184(11) 0.0262(13) 0.0022(10) 0.0033(10) -0.0017(9) C67 0.0216(16) 0.0187(16) 0.0270(18) 0.0029(13) 0.0002(14) -0.0016(13) O68 0.0166(11) 0.0212(12) 0.0257(13) 0.0010(10) 0.0028(10) -0.0021(9) C69 0.028(2) 0.0200(17) 0.040(2) -0.0004(16) 0.0084(17) 0.0007(15) C70 0.076(4) 0.022(2) 0.052(3) 0.008(2) 0.001(3) -0.003(2) C71 0.058(3) 0.041(3) 0.047(3) -0.009(2) -0.003(3) 0.000(2) C72 0.035(3) 0.031(2) 0.127(6) -0.018(3) 0.022(3) 0.003(2) C73 0.059(3) 0.035(2) 0.048(3) -0.007(2) 0.021(3) -0.015(2) N74 0.106(5) 0.053(3) 0.051(3) 0.007(2) 0.020(3) -0.025(3) C75 0.055(3) 0.037(3) 0.053(3) 0.002(2) 0.007(3) -0.006(2) O4 0.0344(15) 0.0171(12) 0.0274(14) 0.0012(10) 0.0145(12) 0.0013(11) C77 0.070(4) 0.048(3) 0.063(4) -0.005(3) -0.012(3) -0.003(3) C78 0.072(4) 0.060(4) 0.075(5) -0.008(3) 0.005(4) 0.012(3) N79 0.094(5) 0.103(6) 0.068(4) -0.014(4) 0.003(4) -0.017(4) O80 0.0253(15) 0.067(2) 0.0415(19) 0.0195(17) -0.0094(14) -0.0087(15) C81 0.023(3) 0.050(4) 0.059(5) 0.0000 0.0000 -0.005(3) C82 0.043(4) 0.047(4) 0.055(5) 0.0000 0.0000 0.012(3) N83 0.086(7) 0.103(7) 0.056(5) 0.0000 0.0000 0.024(6) C701 0.0109(13) 0.0244(16) 0.0164(14) 0.0023(12) 0.0047(11) 0.0031(12) C201 0.0152(15) 0.0288(18) 0.0296(19) 0.0119(15) 0.0028(13) -0.0008(13) C241 0.0233(17) 0.0217(16) 0.0195(16) 0.0053(13) 0.0054(13) -0.0023(13) C101 0.0183(16) 0.0235(17) 0.0323(19) -0.0008(15) 0.0114(14) 0.0003(13) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.3133(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe2 . O2 . 1.860(2) yes Fe2 . Fe3 . 3.4129(7) yes Fe2 . O25 . 1.989(2) yes Fe2 . O28 . 2.061(3) yes Fe2 . O61 . 2.025(2) yes Fe2 . O66 . 2.120(3) yes Fe2 . C67 . 2.498(4) yes Fe2 . O68 . 2.176(3) yes O2 . Fe3 . 1.973(2) yes O2 . Fe5 . 1.985(2) yes Fe3 . O11 2_565 1.993(2) yes Fe3 . O3 . 1.927(2) yes Fe3 . Fe5 . 2.9075(7) yes Fe3 . O26 . 1.998(3) yes Fe3 . O51 . 2.034(3) yes Fe3 . O4 . 2.103(3) yes O3 . Fe5 . 1.939(2) yes O3 . Fe4 . 1.840(2) yes Fe5 . O1 2_565 2.035(2) yes Fe5 . O6 . 1.980(2) yes Fe5 . Fe4 . 3.3998(6) yes Fe5 . O44 . 2.013(2) yes Fe5 . O59 . 2.108(2) yes O6 . C7 . 1.418(4) yes O6 . Fe1 . 2.051(2) yes O6 . C701 . 1.418(4) yes C7 . C9 . 1.545(5) yes C7 . H71 . 1.008 no C7 . H72 . 0.998 no C8 . N14 . 1.542(9) yes C8 . C701 . 1.537(9) yes C8 . H81 . 1.000 no C8 . H82 . 1.000 no C9 . C10 . 1.554(5) yes C9 . C12 . 1.525(5) yes C9 . N14 . 1.487(5) yes C10 . O11 . 1.426(4) yes C10 . H101 . 1.006 no C10 . H102 . 1.002 no O11 . Fe1 . 2.022(3) yes O11 . C101 . 1.426(4) yes C12 . O13 . 1.408(5) yes C12 . H121 . 1.000 no C12 . H122 . 1.000 no O13 . H13 . 0.91(4) no N14 . C15 . 1.499(5) yes N14 . C16 . 1.565(10) yes N14 . C19 . 1.494(5) yes N14 . C23 . 1.554(9) yes N14 . Fe1 . 2.167(3) yes C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . C241 . 1.518(5) yes C16 . C17 . 1.562(10) yes C16 . C24 . 1.616(8) yes C16 . Fe1 . 2.54(2) yes C16 . C201 . 1.614(8) yes C16 . C241 . 1.616(8) yes C17 . O18 . 1.44(4) yes C17 . H171 . 1.000 no C17 . H172 . 1.000 no O18 . H181 . 0.900 no C19 . C20 . 1.519(5) yes C19 . H191 . 1.000 no C19 . H192 . 1.000 no C20 . O21 . 1.436(4) yes C20 . H201 . 1.013 no C20 . H202 . 1.014 no O21 . Fe4 2_565 1.966(2) yes O21 . Fe1 . 2.038(2) yes O21 . C201 . 1.436(4) yes Fe4 . Fe1 2_565 3.4317(6) yes Fe4 . O35 . 2.076(3) yes Fe4 . C36 . 2.468(4) yes Fe4 . O37 . 2.176(2) yes Fe4 . O42 . 2.033(3) yes Fe4 . O49 . 2.030(3) yes C23 . C101 . 1.562(9) yes C23 . H231 . 1.000 no C23 . H232 . 1.000 no C24 . O25 . 1.438(4) yes C24 . H2411 . 1.002 no C24 . H2412 . 1.022 no C24 . H241 . 1.018 no C24 . H242 . 1.010 no O25 . Fe1 . 2.018(2) yes O25 . C241 . 1.438(4) yes O26 . C27 . 1.248(5) yes C27 . O28 . 1.264(5) yes C27 . C29 . 1.527(5) yes C29 . C30 . 1.462(7) yes C29 . C31 . 1.536(8) yes C29 . C32 . 1.504(8) yes C30 . H301 . 1.000 no C30 . H302 . 1.000 no C30 . H303 . 1.000 no C31 . H311 . 1.000 no C31 . H312 . 1.000 no C31 . H313 . 1.000 no C32 . H321 . 1.000 no C32 . H322 . 1.000 no C32 . H323 . 1.000 no Fe1 . O1 . 1.922(2) yes O1 . H1 . 0.83(4) no O35 . C36 . 1.279(5) yes C36 . O37 . 1.250(5) yes C36 . C38 . 1.524(5) yes C38 . C39 . 1.528(7) yes C38 . C40 . 1.533(8) yes C38 . C41 . 1.528(6) yes C39 . H391 . 1.000 no C39 . H392 . 1.000 no C39 . H393 . 1.000 no C40 . H401 . 1.000 no C40 . H402 . 1.000 no C40 . H403 . 1.000 no C41 . H411 . 1.000 no C41 . H412 . 1.000 no C41 . H413 . 1.000 no O42 . C43 . 1.262(4) yes C43 . O44 . 1.259(4) yes C43 . C45 . 1.526(5) yes C45 . C46 . 1.527(6) yes C45 . C47 . 1.517(7) yes C45 . C48 . 1.535(6) yes C46 . H461 . 1.000 no C46 . H462 . 1.000 no C46 . H463 . 1.000 no C47 . H471 . 1.000 no C47 . H472 . 1.000 no C47 . H473 . 1.000 no C48 . H481 . 1.000 no C48 . H482 . 1.000 no C48 . H483 . 1.000 no O49 . C50 . 1.257(4) yes C50 . O51 . 1.260(4) yes C50 . C52 . 1.531(5) yes C52 . C53 . 1.529(7) yes C52 . C55 . 1.499(6) yes C52 . C57 . 1.533(7) yes C53 . H531 . 1.000 no C53 . H532 . 1.000 no C53 . H533 . 1.000 no C55 . H551 . 1.000 no C55 . H552 . 1.000 no C55 . H553 . 1.000 no C57 . H571 . 1.000 no C57 . H572 . 1.000 no C57 . H573 . 1.000 no O59 . C60 . 1.261(4) yes C60 . O61 . 1.268(4) yes C60 . C62 . 1.536(5) yes C62 . C63 . 1.530(6) yes C62 . C64 . 1.534(6) yes C62 . C65 . 1.528(5) yes C63 . H631 . 1.000 no C63 . H632 . 1.000 no C63 . H633 . 1.000 no C64 . H641 . 1.000 no C64 . H642 . 1.000 no C64 . H643 . 1.000 no C65 . H651 . 1.000 no C65 . H652 . 1.000 no C65 . H653 . 1.000 no O66 . C67 . 1.281(4) yes C67 . O68 . 1.256(4) yes C67 . C69 . 1.516(5) yes C69 . C70 . 1.525(7) yes C69 . C71 . 1.555(7) yes C69 . C72 . 1.500(6) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C70 . H703 . 1.000 no C71 . H711 . 1.000 no C71 . H712 . 1.000 no C71 . H713 . 1.000 no C72 . H721 . 1.000 no C72 . H722 . 1.000 no C72 . H723 . 1.000 no C73 . N74 . 1.143(8) yes C73 . C75 . 1.448(8) yes C75 . H751 . 1.000 no C75 . H752 . 1.000 no C75 . H753 . 1.000 no O4 . H41 . 0.84(4) no O4 . H42 . 0.83(4) no C77 . C78 . 1.438(10) yes C77 . N79 . 1.150(9) yes C78 . H781 . 1.000 no C78 . H782 . 1.000 no C78 . H783 . 1.000 no O80 . H801 . 1.02(4) no O80 . H802 . 0.94(4) no C81 . H812 7_565 0.90(5) no C81 . H813 7_565 0.90(5) no C81 . H811 7_565 0.89(5) no C81 . C82 . 1.434(12) yes C81 . H811 . 0.89(5) no C81 . H812 . 0.90(5) no C81 . H813 . 0.90(5) no C82 . N83 . 1.109(12) yes C701 . H7011 . 1.003 no C701 . H7012 . 0.995 no C201 . H2011 . 0.995 no C201 . H2012 . 1.023 no C241 . H2411 . 1.002 no C241 . H2412 . 1.022 no C241 . H241 . 1.018 no C241 . H242 . 1.010 no C101 . H1011 . 1.007 no C101 . H1012 . 0.999 no H811 . H813 7_565 0.64(15) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 . Fe2 . Fe3 . 27.97(7) yes O2 . Fe2 . O25 . 97.58(10) yes Fe3 . Fe2 . O25 . 124.17(7) yes O2 . Fe2 . O28 . 98.40(11) yes Fe3 . Fe2 . O28 . 72.12(8) yes O25 . Fe2 . O28 . 163.70(10) yes O2 . Fe2 . O61 . 107.37(10) yes Fe3 . Fe2 . O61 . 112.60(7) yes O25 . Fe2 . O61 . 88.84(10) yes O28 . Fe2 . O61 . 83.37(11) yes O2 . Fe2 . O66 . 95.85(10) yes Fe3 . Fe2 . O66 . 84.30(7) yes O25 . Fe2 . O66 . 96.27(10) yes O28 . Fe2 . O66 . 85.27(11) yes O61 . Fe2 . O66 . 155.37(10) yes O2 . Fe2 . C67 . 126.50(11) yes Fe3 . Fe2 . C67 . 110.50(9) yes O25 . Fe2 . C67 . 94.12(11) yes O28 . Fe2 . C67 . 78.87(12) yes O61 . Fe2 . C67 . 124.94(11) yes O2 . Fe2 . O68 . 156.67(10) yes Fe3 . Fe2 . O68 . 136.85(7) yes O25 . Fe2 . O68 . 86.66(10) yes O28 . Fe2 . O68 . 79.92(11) yes O61 . Fe2 . O68 . 95.61(10) yes O66 . Fe2 . C67 . 30.84(11) yes O66 . Fe2 . O68 . 60.84(9) yes C67 . Fe2 . O68 . 30.18(11) yes Fe2 . O2 . Fe3 . 125.78(13) yes Fe2 . O2 . Fe5 . 118.36(12) yes Fe3 . O2 . Fe5 . 94.52(10) yes O11 2_565 Fe3 . O2 . 97.34(10) yes O11 2_565 Fe3 . Fe2 . 118.23(7) yes O2 . Fe3 . Fe2 . 26.24(7) yes O11 2_565 Fe3 . O3 . 91.60(10) yes O2 . Fe3 . O3 . 83.98(9) yes Fe2 . Fe3 . O3 . 98.86(7) yes O11 2_565 Fe3 . Fe5 . 92.03(7) yes O2 . Fe3 . Fe5 . 42.90(7) yes Fe2 . Fe3 . Fe5 . 62.414(15) yes O3 . Fe3 . Fe5 . 41.38(7) yes O11 2_565 Fe3 . O26 . 167.06(11) yes O2 . Fe3 . O26 . 95.12(11) yes Fe2 . Fe3 . O26 . 72.86(8) yes O3 . Fe3 . O26 . 93.16(12) yes Fe5 . Fe3 . O26 . 99.49(10) yes O11 2_565 Fe3 . O51 . 86.02(11) yes O2 . Fe3 . O51 . 175.28(11) yes Fe2 . Fe3 . O51 . 149.09(8) yes O3 . Fe3 . O51 . 99.29(10) yes Fe5 . Fe3 . O51 . 140.61(8) yes O11 2_565 Fe3 . O4 . 87.97(11) yes O2 . Fe3 . O4 . 89.39(10) yes Fe2 . Fe3 . O4 . 75.48(8) yes O3 . Fe3 . O4 . 173.25(11) yes Fe5 . Fe3 . O4 . 131.89(8) yes O26 . Fe3 . O51 . 81.34(12) yes O26 . Fe3 . O4 . 88.69(13) yes O51 . Fe3 . O4 . 87.41(11) yes Fe3 . O3 . Fe5 . 97.55(10) yes Fe3 . O3 . Fe4 . 126.19(12) yes Fe5 . O3 . Fe4 . 128.21(13) yes Fe3 . Fe5 . O1 2_565 88.70(7) yes Fe3 . Fe5 . O2 . 42.58(7) yes O1 2_565 Fe5 . O2 . 97.04(10) yes Fe3 . Fe5 . O3 . 41.06(7) yes O1 2_565 Fe5 . O3 . 86.96(10) yes O2 . Fe5 . O3 . 83.35(9) yes Fe3 . Fe5 . O6 . 131.63(7) yes O1 2_565 Fe5 . O6 . 90.63(9) yes O2 . Fe5 . O6 . 89.70(10) yes O3 . Fe5 . O6 . 172.30(10) yes Fe3 . Fe5 . Fe4 . 63.800(15) yes O1 2_565 Fe5 . Fe4 . 74.18(7) yes O2 . Fe5 . Fe4 . 106.23(7) yes O3 . Fe5 . Fe4 . 25.17(7) yes O6 . Fe5 . Fe4 . 158.99(7) yes Fe3 . Fe5 . O44 . 136.98(7) yes O1 2_565 Fe5 . O44 . 89.76(10) yes O2 . Fe5 . O44 . 173.11(10) yes O3 . Fe5 . O44 . 95.93(10) yes O6 . Fe5 . O44 . 91.37(10) yes Fe3 . Fe5 . O59 . 97.93(7) yes O1 2_565 Fe5 . O59 . 170.51(10) yes O2 . Fe5 . O59 . 92.43(10) yes O3 . Fe5 . O59 . 93.58(9) yes O6 . Fe5 . O59 . 90.01(9) yes Fe4 . Fe5 . O44 . 74.47(7) yes Fe4 . Fe5 . O59 . 102.62(7) yes O44 . Fe5 . O59 . 80.77(10) yes Fe5 . O6 . C7 . 122.24(19) yes Fe5 . O6 . Fe1 . 124.68(11) yes C7 . O6 . Fe1 . 113.08(19) yes Fe5 . O6 . C701 . 122.24(19) yes Fe1 . O6 . C701 . 113.08(19) yes O6 . C7 . C9 . 109.2(3) yes O6 . C7 . H71 . 109.6 no C9 . C7 . H71 . 109.1 no O6 . C7 . H72 . 110.0 no C9 . C7 . H72 . 109.9 no H71 . C7 . H72 . 109.0 no N14 . C8 . C701 . 106.1(7) yes N14 . C8 . H81 . 111.3 no C701 . C8 . H81 . 110.5 no N14 . C8 . H82 . 110.2 no C701 . C8 . H82 . 109.2 no H81 . C8 . H82 . 109.5 no C7 . C9 . C10 . 108.0(3) yes C7 . C9 . C12 . 107.9(3) yes C10 . C9 . C12 . 111.1(3) yes C7 . C9 . N14 . 108.5(3) yes C10 . C9 . N14 . 106.4(3) yes C12 . C9 . N14 . 114.8(3) yes C9 . C10 . O11 . 110.2(3) yes C9 . C10 . H101 . 109.5 no O11 . C10 . H101 . 109.2 no C9 . C10 . H102 . 109.7 no O11 . C10 . H102 . 109.4 no H101 . C10 . H102 . 108.9 no C10 . O11 . Fe3 2_565 121.2(2) yes C10 . O11 . Fe1 . 113.1(2) yes Fe3 2_565 O11 . Fe1 . 125.29(12) yes Fe3 2_565 O11 . C101 . 121.2(2) yes Fe1 . O11 . C101 . 113.1(2) yes C9 . C12 . O13 . 110.8(3) yes C9 . C12 . H121 . 108.7 no O13 . C12 . H121 . 108.9 no C9 . C12 . H122 . 109.4 no O13 . C12 . H122 . 109.6 no H121 . C12 . H122 . 109.5 no C12 . O13 . H13 . 101(4) no C8 . N14 . C9 . 50.5(9) yes C8 . N14 . C15 . 65.6(8) yes C9 . N14 . C15 . 115.9(3) yes C8 . N14 . C16 . 125.3(10) yes C9 . N14 . C16 . 175.8(5) yes C15 . N14 . C16 . 59.9(5) yes C8 . N14 . C19 . 142.7(9) yes C9 . N14 . C19 . 116.3(3) yes C15 . N14 . C19 . 110.5(3) yes C16 . N14 . C19 . 66.7(4) yes C8 . N14 . C23 . 105.0(15) yes C9 . N14 . C23 . 60.0(8) yes C15 . N14 . C23 . 148.1(9) yes C16 . N14 . C23 . 123.5(8) yes C19 . N14 . C23 . 57.4(7) yes C8 . N14 . Fe1 . 109.1(7) yes C9 . N14 . Fe1 . 97.6(2) yes C15 . N14 . Fe1 . 107.8(2) yes C16 . N14 . Fe1 . 84.0(8) yes C19 . N14 . Fe1 . 107.2(2) yes C23 . N14 . Fe1 . 104.1(9) yes N14 . C15 . H151 . 109.1 no N14 . C15 . H152 . 109.2 no H151 . C15 . H152 . 109.5 no N14 . C15 . C241 . 110.4(3) yes H151 . C15 . C241 . 109.0 no H152 . C15 . C241 . 109.6 no N14 . C16 . C17 . 94.7(15) yes N14 . C16 . C24 . 102.2(6) yes C17 . C16 . C24 . 99.0(15) yes N14 . C16 . Fe1 . 58.2(6) yes C17 . C16 . Fe1 . 152.6(14) yes C24 . C16 . Fe1 . 85.0(8) yes N14 . C16 . C201 . 100.8(6) yes C17 . C16 . C201 . 101.9(15) yes C24 . C16 . C201 . 147.3(11) yes Fe1 . C16 . C201 . 87.8(8) yes N14 . C16 . C241 . 102.2(6) yes C17 . C16 . C241 . 99.0(15) yes Fe1 . C16 . C241 . 85.0(8) yes C201 . C16 . C241 . 147.3(11) yes C16 . C17 . O18 . 112(2) yes C16 . C17 . H171 . 113.5 no O18 . C17 . H171 . 110.6 no C16 . C17 . H172 . 107.3 no O18 . C17 . H172 . 103.8 no H171 . C17 . H172 . 109.5 no C17 . O18 . H181 . 113.9 no N14 . C19 . C20 . 108.8(3) yes N14 . C19 . H191 . 109.7 no C20 . C19 . H191 . 109.6 no N14 . C19 . H192 . 109.4 no C20 . C19 . H192 . 109.9 no H191 . C19 . H192 . 109.5 no C19 . C20 . O21 . 109.0(3) yes C19 . C20 . H201 . 110.4 no O21 . C20 . H201 . 110.0 no C19 . C20 . H202 . 110.3 no O21 . C20 . H202 . 109.9 no H201 . C20 . H202 . 107.3 no C20 . O21 . Fe4 2_565 117.0(2) yes C20 . O21 . Fe1 . 115.3(2) yes Fe4 2_565 O21 . Fe1 . 117.94(12) yes Fe4 2_565 O21 . C201 . 117.0(2) yes Fe1 . O21 . C201 . 115.3(2) yes O21 2_565 Fe4 . O3 . 100.95(10) yes O21 2_565 Fe4 . Fe5 . 93.78(7) yes O3 . Fe4 . Fe5 . 26.62(7) yes O21 2_565 Fe4 . Fe1 2_565 31.65(7) yes O3 . Fe4 . Fe1 2_565 69.79(7) yes Fe5 . Fe4 . Fe1 2_565 63.390(13) yes O21 2_565 Fe4 . O35 . 155.26(11) yes O3 . Fe4 . O35 . 103.79(10) yes Fe5 . Fe4 . O35 . 108.65(8) yes Fe1 2_565 Fe4 . O35 . 171.93(8) yes O21 2_565 Fe4 . C36 . 124.08(12) yes O3 . Fe4 . C36 . 134.97(12) yes Fe5 . Fe4 . C36 . 134.59(9) yes Fe1 2_565 Fe4 . C36 . 154.66(10) yes O35 . Fe4 . C36 . 31.20(12) yes O21 2_565 Fe4 . O37 . 93.67(10) yes O3 . Fe4 . O37 . 165.37(10) yes Fe5 . Fe4 . O37 . 152.48(7) yes Fe1 2_565 Fe4 . O37 . 124.68(7) yes O35 . Fe4 . O37 . 61.60(10) yes O21 2_565 Fe4 . O42 . 91.78(10) yes O3 . Fe4 . O42 . 95.85(10) yes Fe5 . Fe4 . O42 . 70.37(7) yes Fe1 2_565 Fe4 . O42 . 89.51(7) yes O35 . Fe4 . O42 . 86.26(11) yes O21 2_565 Fe4 . O49 . 92.06(10) yes O3 . Fe4 . O49 . 96.16(10) yes Fe5 . Fe4 . O49 . 122.28(8) yes Fe1 2_565 Fe4 . O49 . 100.50(8) yes O35 . Fe4 . O49 . 84.82(11) yes C36 . Fe4 . O37 . 30.41(11) yes C36 . Fe4 . O42 . 83.17(12) yes O37 . Fe4 . O42 . 82.95(10) yes C36 . Fe4 . O49 . 83.93(12) yes O37 . Fe4 . O49 . 83.85(10) yes O42 . Fe4 . O49 . 166.46(10) yes N14 . C23 . C101 . 102.8(7) yes N14 . C23 . H231 . 111.2 no C101 . C23 . H231 . 112.3 no N14 . C23 . H232 . 109.8 no C101 . C23 . H232 . 111.1 no H231 . C23 . H232 . 109.5 no C16 . C24 . O25 . 99.0(8) yes C16 . C24 . H2411 . 119.8 no O25 . C24 . H2411 . 112.1 no C16 . C24 . H2412 . 107.4 no O25 . C24 . H2412 . 110.8 no H2411 . C24 . H2412 . 107.5 no C16 . C24 . H241 . 151.4 no O25 . C24 . H241 . 109.6 no H2411 . C24 . H241 . 49.0 no H2412 . C24 . H241 . 62.8 no C16 . C24 . H242 . 61.0 no O25 . C24 . H242 . 109.9 no H2411 . C24 . H242 . 137.0 no H2412 . C24 . H242 . 46.9 no H241 . C24 . H242 . 107.3 no C24 . O25 . Fe2 . 116.2(2) yes C24 . O25 . Fe1 . 112.2(2) yes Fe2 . O25 . Fe1 . 123.13(12) yes Fe2 . O25 . C241 . 116.2(2) yes Fe1 . O25 . C241 . 112.2(2) yes Fe3 . O26 . C27 . 133.5(3) yes O26 . C27 . O28 . 125.3(3) yes O26 . C27 . C29 . 115.8(3) yes O28 . C27 . C29 . 118.9(3) yes Fe2 . O28 . C27 . 132.1(2) yes C27 . C29 . C30 . 112.3(4) yes C27 . C29 . C31 . 108.6(4) yes C30 . C29 . C31 . 109.1(5) yes C27 . C29 . C32 . 106.3(4) yes C30 . C29 . C32 . 114.6(6) yes C31 . C29 . C32 . 105.5(6) yes C29 . C30 . H301 . 110.2 no C29 . C30 . H302 . 107.4 no H301 . C30 . H302 . 109.5 no C29 . C30 . H303 . 110.8 no H301 . C30 . H303 . 109.5 no H302 . C30 . H303 . 109.5 no C29 . C31 . H311 . 109.5 no C29 . C31 . H312 . 109.0 no H311 . C31 . H312 . 109.5 no C29 . C31 . H313 . 109.9 no H311 . C31 . H313 . 109.5 no H312 . C31 . H313 . 109.5 no C29 . C32 . H321 . 109.6 no C29 . C32 . H322 . 109.7 no H321 . C32 . H322 . 109.5 no C29 . C32 . H323 . 109.1 no H321 . C32 . H323 . 109.5 no H322 . C32 . H323 . 109.5 no N14 . Fe1 . O6 . 80.94(10) yes N14 . Fe1 . O21 . 80.39(10) yes O6 . Fe1 . O21 . 161.30(9) yes N14 . Fe1 . O11 . 79.33(10) yes O6 . Fe1 . O11 . 83.68(10) yes O21 . Fe1 . O11 . 91.78(10) yes N14 . Fe1 . O25 . 82.33(10) yes O6 . Fe1 . O25 . 85.53(10) yes O21 . Fe1 . O25 . 93.07(10) yes O11 . Fe1 . O25 . 159.96(10) yes N14 . Fe1 . C16 . 37.9(3) yes O6 . Fe1 . C16 . 108.3(3) yes O21 . Fe1 . C16 . 55.8(2) yes O11 . Fe1 . C16 . 107.7(3) yes O25 . Fe1 . C16 . 60.1(2) yes N14 . Fe1 . Fe4 2_565 102.87(7) yes O6 . Fe1 . Fe4 2_565 158.34(7) yes O21 . Fe1 . Fe4 2_565 30.40(6) yes O11 . Fe1 . Fe4 2_565 76.24(7) yes O25 . Fe1 . Fe4 2_565 116.04(7) yes N14 . Fe1 . O1 . 175.21(11) yes O6 . Fe1 . O1 . 100.11(10) yes O21 . Fe1 . O1 . 98.40(10) yes O11 . Fe1 . O1 . 96.11(10) yes O25 . Fe1 . O1 . 102.39(10) yes C16 . Fe1 . Fe4 2_565 85.8(2) yes C16 . Fe1 . O1 . 144.4(3) yes Fe4 2_565 Fe1 . O1 . 74.43(7) yes Fe5 2_565 O1 . Fe1 . 130.17(13) yes Fe5 2_565 O1 . H1 . 120(4) no Fe1 . O1 . H1 . 107(4) no Fe4 . O35 . C36 . 91.5(2) yes O35 . C36 . Fe4 . 57.25(18) yes O35 . C36 . O37 . 119.0(3) yes Fe4 . C36 . O37 . 61.78(18) yes O35 . C36 . C38 . 119.5(3) yes Fe4 . C36 . C38 . 176.8(3) yes O37 . C36 . C38 . 121.4(4) yes Fe4 . O37 . C36 . 87.8(2) yes C36 . C38 . C39 . 109.8(4) yes C36 . C38 . C40 . 106.8(4) yes C39 . C38 . C40 . 109.9(4) yes C36 . C38 . C41 . 109.3(4) yes C39 . C38 . C41 . 110.4(4) yes C40 . C38 . C41 . 110.5(5) yes C38 . C39 . H391 . 109.8 no C38 . C39 . H392 . 109.2 no H391 . C39 . H392 . 109.5 no C38 . C39 . H393 . 109.3 no H391 . C39 . H393 . 109.5 no H392 . C39 . H393 . 109.5 no C38 . C40 . H401 . 110.1 no C38 . C40 . H402 . 109.3 no H401 . C40 . H402 . 109.5 no C38 . C40 . H403 . 109.1 no H401 . C40 . H403 . 109.5 no H402 . C40 . H403 . 109.5 no C38 . C41 . H411 . 110.1 no C38 . C41 . H412 . 109.6 no H411 . C41 . H412 . 109.5 no C38 . C41 . H413 . 108.7 no H411 . C41 . H413 . 109.5 no H412 . C41 . H413 . 109.5 no Fe4 . O42 . C43 . 134.5(2) yes O42 . C43 . O44 . 124.9(3) yes O42 . C43 . C45 . 118.0(3) yes O44 . C43 . C45 . 117.1(3) yes Fe5 . O44 . C43 . 130.1(2) yes C43 . C45 . C46 . 110.5(3) yes C43 . C45 . C47 . 106.4(4) yes C46 . C45 . C47 . 110.0(4) yes C43 . C45 . C48 . 109.8(3) yes C46 . C45 . C48 . 108.7(4) yes C47 . C45 . C48 . 111.4(4) yes C45 . C46 . H461 . 110.0 no C45 . C46 . H462 . 109.4 no H461 . C46 . H462 . 109.5 no C45 . C46 . H463 . 109.0 no H461 . C46 . H463 . 109.5 no H462 . C46 . H463 . 109.5 no C45 . C47 . H471 . 110.2 no C45 . C47 . H472 . 109.3 no H471 . C47 . H472 . 109.5 no C45 . C47 . H473 . 108.9 no H471 . C47 . H473 . 109.5 no H472 . C47 . H473 . 109.5 no C45 . C48 . H481 . 109.4 no C45 . C48 . H482 . 109.1 no H481 . C48 . H482 . 109.5 no C45 . C48 . H483 . 109.9 no H481 . C48 . H483 . 109.5 no H482 . C48 . H483 . 109.5 no Fe4 . O49 . C50 . 136.4(2) yes O49 . C50 . O51 . 125.0(3) yes O49 . C50 . C52 . 116.9(3) yes O51 . C50 . C52 . 118.0(3) yes Fe3 . O51 . C50 . 129.8(2) yes C50 . C52 . C53 . 106.2(3) yes C50 . C52 . C55 . 111.1(3) yes C53 . C52 . C55 . 111.2(4) yes C50 . C52 . C57 . 109.4(4) yes C53 . C52 . C57 . 108.3(5) yes C55 . C52 . C57 . 110.5(4) yes C52 . C53 . H531 . 109.5 no C52 . C53 . H532 . 109.6 no H531 . C53 . H532 . 109.5 no C52 . C53 . H533 . 109.3 no H531 . C53 . H533 . 109.5 no H532 . C53 . H533 . 109.5 no C52 . C55 . H551 . 109.6 no C52 . C55 . H552 . 109.1 no H551 . C55 . H552 . 109.5 no C52 . C55 . H553 . 109.7 no H551 . C55 . H553 . 109.5 no H552 . C55 . H553 . 109.5 no C52 . C57 . H571 . 109.4 no C52 . C57 . H572 . 109.1 no H571 . C57 . H572 . 109.5 no C52 . C57 . H573 . 109.9 no H571 . C57 . H573 . 109.5 no H572 . C57 . H573 . 109.5 no Fe5 . O59 . C60 . 129.7(2) yes O59 . C60 . O61 . 123.8(3) yes O59 . C60 . C62 . 118.9(3) yes O61 . C60 . C62 . 117.3(3) yes Fe2 . O61 . C60 . 125.3(2) yes C60 . C62 . C63 . 105.8(3) yes C60 . C62 . C64 . 111.5(3) yes C63 . C62 . C64 . 110.1(3) yes C60 . C62 . C65 . 111.0(3) yes C63 . C62 . C65 . 109.5(3) yes C64 . C62 . C65 . 108.9(3) yes C62 . C63 . H631 . 110.6 no C62 . C63 . H632 . 109.0 no H631 . C63 . H632 . 109.5 no C62 . C63 . H633 . 108.8 no H631 . C63 . H633 . 109.5 no H632 . C63 . H633 . 109.5 no C62 . C64 . H641 . 110.0 no C62 . C64 . H642 . 109.2 no H641 . C64 . H642 . 109.5 no C62 . C64 . H643 . 109.2 no H641 . C64 . H643 . 109.5 no H642 . C64 . H643 . 109.5 no C62 . C65 . H651 . 110.1 no C62 . C65 . H652 . 109.2 no H651 . C65 . H652 . 109.5 no C62 . C65 . H653 . 109.1 no H651 . C65 . H653 . 109.5 no H652 . C65 . H653 . 109.5 no Fe2 . O66 . C67 . 91.1(2) yes O66 . C67 . Fe2 . 58.03(18) yes O66 . C67 . O68 . 118.1(3) yes Fe2 . C67 . O68 . 60.56(19) yes O66 . C67 . C69 . 121.5(3) yes Fe2 . C67 . C69 . 168.7(3) yes O68 . C67 . C69 . 120.2(3) yes Fe2 . O68 . C67 . 89.3(2) yes C67 . C69 . C70 . 109.8(4) yes C67 . C69 . C71 . 106.5(4) yes C70 . C69 . C71 . 106.4(4) yes C67 . C69 . C72 . 111.9(4) yes C70 . C69 . C72 . 113.5(5) yes C71 . C69 . C72 . 108.2(5) yes C69 . C70 . H701 . 109.3 no C69 . C70 . H702 . 108.7 no H701 . C70 . H702 . 109.5 no C69 . C70 . H703 . 110.4 no H701 . C70 . H703 . 109.5 no H702 . C70 . H703 . 109.5 no C69 . C71 . H711 . 109.4 no C69 . C71 . H712 . 109.4 no H711 . C71 . H712 . 109.5 no C69 . C71 . H713 . 109.7 no H711 . C71 . H713 . 109.5 no H712 . C71 . H713 . 109.5 no C69 . C72 . H721 . 109.2 no C69 . C72 . H722 . 108.8 no H721 . C72 . H722 . 109.5 no C69 . C72 . H723 . 110.4 no H721 . C72 . H723 . 109.5 no H722 . C72 . H723 . 109.5 no N74 . C73 . C75 . 178.0(6) yes C73 . C75 . H751 . 109.7 no C73 . C75 . H752 . 109.2 no H751 . C75 . H752 . 109.5 no C73 . C75 . H753 . 109.5 no H751 . C75 . H753 . 109.5 no H752 . C75 . H753 . 109.5 no Fe3 . O4 . H41 . 118(4) no Fe3 . O4 . H42 . 122(4) no H41 . O4 . H42 . 95(6) no C78 . C77 . N79 . 177.9(8) yes C77 . C78 . H781 . 110.6 no C77 . C78 . H782 . 108.6 no H781 . C78 . H782 . 109.5 no C77 . C78 . H783 . 109.1 no H781 . C78 . H783 . 109.5 no H782 . C78 . H783 . 109.5 no H801 . O80 . H802 . 94(5) no H812 7_565 C81 . H813 7_565 100(10) no H812 7_565 C81 . H811 7_565 110(10) no H813 7_565 C81 . H811 7_565 120(10) no H812 7_565 C81 . C82 . 107(8) no H813 7_565 C81 . C82 . 110(9) no H811 7_565 C81 . C82 . 113(9) no H812 7_565 C81 . H811 . 55(9) no H813 7_565 C81 . H811 . 40(10) no H811 7_565 C81 . H811 . 134(19) no C82 . C81 . H811 . 113(9) no H812 7_565 C81 . H812 . 146(16) no H813 7_565 C81 . H812 . 70(10) no H811 7_565 C81 . H812 . 55(9) no C82 . C81 . H812 . 107(8) no H811 . C81 . H812 . 110(10) no H812 7_565 C81 . H813 . 70(10) no H813 7_565 C81 . H813 . 140(18) no H811 7_565 C81 . H813 . 40(10) no C82 . C81 . H813 . 110(9) no H811 . C81 . H813 . 120(10) no H812 . C81 . H813 . 100(10) no C81 . C82 . N83 . 179.990 yes C8 . C701 . O6 . 111.2(9) yes C8 . C701 . H7011 . 102.1 no O6 . C701 . H7011 . 111.0 no C8 . C701 . H7012 . 111.0 no O6 . C701 . H7012 . 111.5 no H7011 . C701 . H7012 . 109.6 no C16 . C201 . O21 . 91.4(8) yes C16 . C201 . H2011 . 121.1 no O21 . C201 . H2011 . 114.1 no C16 . C201 . H2012 . 109.7 no O21 . C201 . H2012 . 111.9 no H2011 . C201 . H2012 . 108.0 no C15 . C241 . C16 . 58.4(5) yes C15 . C241 . O25 . 110.6(3) yes C16 . C241 . O25 . 99.0(8) yes C15 . C241 . H2411 . 62.7 no C16 . C241 . H2411 . 119.8 no O25 . C241 . H2411 . 112.1 no C15 . C241 . H2412 . 137.9 no C16 . C241 . H2412 . 107.4 no O25 . C241 . H2412 . 110.8 no H2411 . C241 . H2412 . 107.5 no C15 . C241 . H241 . 109.3 no C16 . C241 . H241 . 151.4 no O25 . C241 . H241 . 109.6 no H2411 . C241 . H241 . 49.0 no H2412 . C241 . H241 . 62.8 no C15 . C241 . H242 . 110.1 no C16 . C241 . H242 . 61.0 no O25 . C241 . H242 . 109.9 no H2411 . C241 . H242 . 137.0 no H2412 . C241 . H242 . 46.9 no H241 . C241 . H242 . 107.3 no C23 . C101 . O11 . 98.7(10) yes C23 . C101 . H1011 . 113.5 no O11 . C101 . H1011 . 111.9 no C23 . C101 . H1012 . 111.1 no O11 . C101 . H1012 . 112.4 no H1011 . C101 . H1012 . 109.0 no H813 7_565 H811 . C81 . 70(8) no H811 7_565 H813 . C81 . 67(7) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag N14 . H152 . O18 . 121 2.06 2.12 3.641(2) yes O13 . H13 . O80 3_455 170 0.91 1.79 2.696(2) yes O4 . H41 . O66 . 160 0.84 1.88 2.685(2) yes O80 . H802 . O59 . 174 0.94 1.96 2.898(2) yes O4 . H42 . N74 5_554 165 0.83 1.99 2.793(2) yes O13 . H231 . N14 . 128 1.15 2.13 2.983(2) yes