Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_section_title ;Synthesis and characterization of a spin crossover iron(II)-iron(III) mixed valence supramolecular pseudo-dimer exhibiting chiral recognition, hydrogen bonding, and ?-? interactions ; _publ_contact_author_name 'Greg Brewer' _publ_contact_author_email BREWER@CUA.EDU loop_ _publ_author_name 'Greg Brewer' 'Cynthia Brewer' 'R. Butcher' 'Everett E. Carpenter' 'Ann M. Schmeidekamp' ; C.Viragh ; data_ctbg6m _database_code_depnum_ccdc_archive 'CCDC 277910' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C21 H29.50 Cl Fe N10 O4.50' _chemical_formula_weight 585.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.337(3) _cell_length_b 12.1087(19) _cell_length_c 21.685(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.105(3) _cell_angle_gamma 90.00 _cell_volume 5076.6(14) _cell_formula_units_Z 8 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 9001 _cell_measurement_theta_min 2.70 _cell_measurement_theta_max 28.30 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.532 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2436 _exptl_absorpt_coefficient_mu 0.752 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8472 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34939 _diffrn_reflns_av_R_equivalents 0.0482 _diffrn_reflns_av_sigmaI/netI 0.0628 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 28.30 _reflns_number_total 12176 _reflns_number_gt 8542 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+19.4573P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12176 _refine_ls_number_parameters 726 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.1083 _refine_ls_R_factor_gt 0.0681 _refine_ls_wR_factor_ref 0.1490 _refine_ls_wR_factor_gt 0.1315 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.129 _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.19722(3) 0.61258(4) -0.13244(2) 0.01657(13) Uani 1 1 d . . . Fe2 Fe 0.30796(3) 0.23375(4) 0.00860(3) 0.01793(13) Uani 1 1 d . . . Cl1 Cl 0.04258(5) -0.01965(8) 0.11069(4) 0.0213(2) Uani 1 1 d . . . Cl2 Cl 0.58311(5) 0.47877(8) -0.26087(5) 0.0279(2) Uani 1 1 d D . . O11 O 0.08235(15) 0.0705(2) 0.13684(14) 0.0290(7) Uani 1 1 d . . . O12 O 0.08889(15) -0.0924(2) 0.07815(14) 0.0305(7) Uani 1 1 d . . . O13 O 0.01038(15) -0.0804(2) 0.15980(13) 0.0275(7) Uani 1 1 d . . . O14 O -0.00935(15) 0.0231(3) 0.06915(13) 0.0281(7) Uani 1 1 d . . . O21A O 0.5902(3) 0.4982(5) -0.32472(14) 0.047(2) Uani 0.545(11) 1 d PD A 1 O22A O 0.5469(3) 0.3784(3) -0.2521(4) 0.066(3) Uani 0.545(11) 1 d PD A 1 O23A O 0.64941(19) 0.4710(6) -0.2323(2) 0.052(3) Uani 0.545(11) 1 d PD A 1 O24A O 0.5459(3) 0.5665(4) -0.2341(2) 0.040(2) Uani 0.545(11) 1 d PD A 1 O21B O 0.65238(17) 0.5167(6) -0.2596(6) 0.081(5) Uani 0.455(11) 1 d PD A 2 O22B O 0.5706(5) 0.4166(12) -0.2070(5) 0.196(12) Uani 0.455(11) 1 d PD A 2 O23B O 0.5718(4) 0.4116(12) -0.3135(5) 0.123(8) Uani 0.455(11) 1 d PD A 2 O24B O 0.5377(3) 0.5704(4) -0.2635(7) 0.144(9) Uani 0.455(11) 1 d PD A 2 O1W O 0.4516(4) 0.6848(6) -0.3247(4) 0.118(2) Uani 1 1 d D . . H1W1 H 0.478(5) 0.657(8) -0.298(4) 0.177 Uiso 1 1 d D . . H1W2 H 0.458(6) 0.7525(15) -0.321(5) 0.177 Uiso 1 1 d D . . N1 N 0.13721(18) 0.8191(3) -0.22634(16) 0.0235(7) Uani 1 1 d . . . N2 N 0.37292(18) 0.0104(3) 0.08127(16) 0.0254(8) Uani 1 1 d . . . N1A N 0.12106(17) 0.7109(2) -0.10613(15) 0.0192(7) Uani 1 1 d . . . N2A N 0.22712(17) 0.6395(3) -0.04766(14) 0.0186(7) Uani 1 1 d . . . N3A N 0.28191(17) 0.6156(3) -0.01156(15) 0.0223(7) Uani 1 1 d . . . H3AB H 0.3160 0.5713 -0.0215 0.027 Uiso 1 1 calc R . . N1B N 0.15640(17) 0.5818(3) -0.21470(15) 0.0194(7) Uani 1 1 d . . . N2B N 0.13903(16) 0.4863(3) -0.11245(14) 0.0180(7) Uani 1 1 d . . . N3B N 0.11986(17) 0.4340(3) -0.06100(15) 0.0231(7) Uani 1 1 d . . . H3BB H 0.1391 0.4428 -0.0242 0.028 Uiso 1 1 calc R . . N1C N 0.25791(17) 0.7355(3) -0.15923(14) 0.0186(7) Uani 1 1 d . . . N2C N 0.27765(17) 0.5293(3) -0.15820(15) 0.0202(7) Uani 1 1 d . . . N3C N 0.2904(2) 0.4217(3) -0.17010(16) 0.0266(8) Uani 1 1 d . . . N1D N 0.36774(17) 0.1268(3) -0.03431(15) 0.0198(7) Uani 1 1 d . . . N2D N 0.36747(17) 0.3359(3) -0.03512(16) 0.0208(7) Uani 1 1 d . . . N3D N 0.37777(18) 0.4463(3) -0.03542(17) 0.0247(8) Uani 1 1 d . . . N1E N 0.36964(17) 0.2511(3) 0.08220(15) 0.0208(7) Uani 1 1 d . . . N2E N 0.25763(17) 0.3481(3) 0.05204(15) 0.0208(7) Uani 1 1 d . . . N3E N 0.19456(17) 0.3940(3) 0.04688(15) 0.0229(7) Uani 1 1 d . . . N1F N 0.24652(17) 0.1230(3) 0.04712(16) 0.0209(7) Uani 1 1 d . . . N2F N 0.23965(17) 0.2139(3) -0.05783(15) 0.0211(7) Uani 1 1 d . . . N3F N 0.23298(19) 0.2435(3) -0.11698(16) 0.0260(8) Uani 1 1 d . . . H3FB H 0.2589 0.2927 -0.1355 0.031 Uiso 1 1 calc R . . C1A C 0.0780(2) 0.8376(3) -0.18809(19) 0.0232(9) Uani 1 1 d . . . H1AA H 0.0372 0.8515 -0.2153 0.028 Uiso 1 1 calc R . . H1AB H 0.0863 0.9054 -0.1635 0.028 Uiso 1 1 calc R . . C2A C 0.0604(2) 0.7430(3) -0.14382(19) 0.0230(8) Uani 1 1 d . . . H2AA H 0.0228 0.7667 -0.1165 0.028 Uiso 1 1 calc R . . H2AB H 0.0438 0.6785 -0.1679 0.028 Uiso 1 1 calc R . . C3A C 0.1266(2) 0.7475(3) -0.05044(18) 0.0195(8) Uani 1 1 d . . . H3AA H 0.0932 0.7953 -0.0332 0.023 Uiso 1 1 calc R . . C4A C 0.1866(2) 0.7112(3) -0.01636(18) 0.0191(8) Uani 1 1 d . . . C5A C 0.2170(2) 0.7321(3) 0.04166(18) 0.0223(8) Uani 1 1 d . . . H5AA H 0.2000 0.7786 0.0732 0.027 Uiso 1 1 calc R . . C6A C 0.2768(2) 0.6705(3) 0.0429(2) 0.0242(9) Uani 1 1 d . . . C7A C 0.3327(2) 0.6603(4) 0.0916(2) 0.0310(10) Uani 1 1 d . . . H7AA H 0.3599 0.5934 0.0841 0.046 Uiso 1 1 calc R . . H7AB H 0.3117 0.6556 0.1323 0.046 Uiso 1 1 calc R . . H7AC H 0.3630 0.7251 0.0901 0.046 Uiso 1 1 calc R . . C1B C 0.1317(2) 0.7458(3) -0.27854(18) 0.0248(9) Uani 1 1 d . . . H1BA H 0.1472 0.7858 -0.3156 0.030 Uiso 1 1 calc R . . H1BB H 0.0823 0.7267 -0.2853 0.030 Uiso 1 1 calc R . . C2B C 0.1733(2) 0.6388(3) -0.27241(18) 0.0218(8) Uani 1 1 d . . . H2BA H 0.1625 0.5900 -0.3079 0.026 Uiso 1 1 calc R . . H2BB H 0.2233 0.6558 -0.2727 0.026 Uiso 1 1 calc R . . C3B C 0.1112(2) 0.5029(3) -0.21697(19) 0.0215(8) Uani 1 1 d . . . H3BA H 0.0889 0.4809 -0.2544 0.026 Uiso 1 1 calc R . . C4B C 0.0972(2) 0.4511(3) -0.15905(18) 0.0201(8) Uani 1 1 d . . . C5B C 0.0503(2) 0.3746(3) -0.13656(19) 0.0229(8) Uani 1 1 d . . . H5BA H 0.0149 0.3366 -0.1590 0.028 Uiso 1 1 calc R . . C6B C 0.0665(2) 0.3662(3) -0.0744(2) 0.0256(9) Uani 1 1 d . . . C7B C 0.0339(2) 0.2980(4) -0.0252(2) 0.0335(11) Uani 1 1 d . . . H7BA H 0.0699 0.2700 0.0032 0.050 Uiso 1 1 calc R . . H7BB H 0.0091 0.2358 -0.0442 0.050 Uiso 1 1 calc R . . H7BC H 0.0013 0.3437 -0.0023 0.050 Uiso 1 1 calc R . . C1C C 0.1991(2) 0.8835(3) -0.21611(19) 0.0247(9) Uani 1 1 d . . . H1CA H 0.1860 0.9624 -0.2135 0.030 Uiso 1 1 calc R . . H1CB H 0.2290 0.8749 -0.2523 0.030 Uiso 1 1 calc R . . C2C C 0.2410(2) 0.8535(3) -0.15837(18) 0.0217(8) Uani 1 1 d . . . H2CA H 0.2841 0.8975 -0.1566 0.026 Uiso 1 1 calc R . . H2CB H 0.2140 0.8707 -0.1213 0.026 Uiso 1 1 calc R . . C3C C 0.3167(2) 0.7060(3) -0.18098(18) 0.0222(8) Uani 1 1 d . . . H3CA H 0.3503 0.7582 -0.1936 0.027 Uiso 1 1 calc R . . C4C C 0.3281(2) 0.5894(3) -0.18489(18) 0.0202(8) Uani 1 1 d . . . C5C C 0.3744(2) 0.5189(3) -0.21387(19) 0.0247(9) Uani 1 1 d . . . H5CA H 0.4145 0.5384 -0.2360 0.030 Uiso 1 1 calc R . . C6C C 0.3488(2) 0.4144(3) -0.20310(19) 0.0265(9) Uani 1 1 d . . . C7C C 0.3742(3) 0.3035(4) -0.2234(2) 0.0353(11) Uani 1 1 d . . . H7CA H 0.3697 0.2505 -0.1896 0.053 Uiso 1 1 calc R . . H7CB H 0.4228 0.3092 -0.2348 0.053 Uiso 1 1 calc R . . H7CC H 0.3466 0.2785 -0.2591 0.053 Uiso 1 1 calc R . . C1D C 0.3957(2) -0.0405(3) 0.0257(2) 0.0290(10) Uani 1 1 d . . . H1DA H 0.3866 -0.1208 0.0280 0.035 Uiso 1 1 calc R . . H1DB H 0.4464 -0.0303 0.0228 0.035 Uiso 1 1 calc R . . C2D C 0.3609(2) 0.0053(3) -0.0331(2) 0.0260(9) Uani 1 1 d . . . H2DA H 0.3829 -0.0269 -0.0698 0.031 Uiso 1 1 calc R . . H2DB H 0.3114 -0.0154 -0.0342 0.031 Uiso 1 1 calc R . . C3D C 0.4153(2) 0.1701(3) -0.06819(19) 0.0218(8) Uani 1 1 d . . . H3DA H 0.4456 0.1264 -0.0921 0.026 Uiso 1 1 calc R . . C4D C 0.4189(2) 0.2887(3) -0.06694(18) 0.0218(8) Uani 1 1 d . . . C5D C 0.4635(2) 0.3699(3) -0.08834(19) 0.0248(9) Uani 1 1 d . . . H5DA H 0.5040 0.3601 -0.1119 0.030 Uiso 1 1 calc R . . C6D C 0.4356(2) 0.4676(3) -0.0677(2) 0.0255(9) Uani 1 1 d . . . C7D C 0.4612(2) 0.5833(4) -0.0759(2) 0.0329(11) Uani 1 1 d . . . H7DA H 0.4231 0.6353 -0.0700 0.049 Uiso 1 1 calc R . . H7DB H 0.4792 0.5919 -0.1176 0.049 Uiso 1 1 calc R . . H7DC H 0.4982 0.5984 -0.0455 0.049 Uiso 1 1 calc R . . C1E C 0.4208(2) 0.0743(3) 0.1185(2) 0.0260(9) Uani 1 1 d . . . H1EA H 0.4652 0.0340 0.1215 0.031 Uiso 1 1 calc R . . H1EB H 0.4024 0.0803 0.1607 0.031 Uiso 1 1 calc R . . C2E C 0.4346(2) 0.1914(3) 0.0939(2) 0.0255(9) Uani 1 1 d . . . H2EA H 0.4632 0.2327 0.1245 0.031 Uiso 1 1 calc R . . H2EB H 0.4608 0.1865 0.0552 0.031 Uiso 1 1 calc R . . C3E C 0.3499(2) 0.3230(3) 0.12178(18) 0.0232(9) Uani 1 1 d . . . H3EA H 0.3768 0.3411 0.1575 0.028 Uiso 1 1 calc R . . C4E C 0.2841(2) 0.3741(3) 0.10824(18) 0.0217(8) Uani 1 1 d . . . C5E C 0.2361(2) 0.4382(3) 0.14027(19) 0.0245(9) Uani 1 1 d . . . H5EA H 0.2408 0.4677 0.1807 0.029 Uiso 1 1 calc R . . C6E C 0.1808(2) 0.4487(3) 0.10016(19) 0.0249(9) Uani 1 1 d . . . C7E C 0.1130(2) 0.5067(4) 0.1075(2) 0.0344(11) Uani 1 1 d . . . H7EA H 0.0752 0.4578 0.0941 0.052 Uiso 1 1 calc R . . H7EB H 0.1122 0.5739 0.0823 0.052 Uiso 1 1 calc R . . H7EC H 0.1072 0.5265 0.1509 0.052 Uiso 1 1 calc R . . C1F C 0.3075(2) -0.0204(3) 0.1068(2) 0.0259(9) Uani 1 1 d . . . H1FA H 0.3155 -0.0488 0.1491 0.031 Uiso 1 1 calc R . . H1FB H 0.2871 -0.0810 0.0817 0.031 Uiso 1 1 calc R . . C2F C 0.2556(2) 0.0748(3) 0.1091(2) 0.0260(9) Uani 1 1 d . . . H2FA H 0.2107 0.0474 0.1238 0.031 Uiso 1 1 calc R . . H2FB H 0.2727 0.1320 0.1382 0.031 Uiso 1 1 calc R . . C3F C 0.1947(2) 0.0912(3) 0.01383(19) 0.0232(9) Uani 1 1 d . . . H3FA H 0.1613 0.0407 0.0286 0.028 Uiso 1 1 calc R . . C4F C 0.1908(2) 0.1366(3) -0.0469(2) 0.0222(8) Uani 1 1 d . . . C5F C 0.1521(2) 0.1177(3) -0.1009(2) 0.0262(9) Uani 1 1 d . . . H5FA H 0.1145 0.0682 -0.1065 0.031 Uiso 1 1 calc R . . C6F C 0.1805(2) 0.1866(3) -0.1442(2) 0.0286(10) Uani 1 1 d . . . C7F C 0.1628(3) 0.2019(4) -0.2112(2) 0.0386(12) Uani 1 1 d . . . H7FA H 0.1665 0.2802 -0.2219 0.058 Uiso 1 1 calc R . . H7FB H 0.1154 0.1765 -0.2194 0.058 Uiso 1 1 calc R . . H7FC H 0.1949 0.1589 -0.2361 0.058 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0209(3) 0.0135(2) 0.0154(3) -0.0005(2) 0.0026(2) 0.0005(2) Fe2 0.0207(3) 0.0129(2) 0.0202(3) 0.0011(2) 0.0036(2) -0.0015(2) Cl1 0.0215(5) 0.0226(4) 0.0198(5) -0.0015(4) 0.0029(4) 0.0002(4) Cl2 0.0305(5) 0.0281(5) 0.0253(5) -0.0010(4) 0.0053(4) 0.0024(4) O11 0.0303(16) 0.0265(15) 0.0300(17) -0.0058(13) -0.0001(13) -0.0042(13) O12 0.0289(16) 0.0256(15) 0.0374(18) -0.0090(13) 0.0105(14) 0.0015(13) O13 0.0268(16) 0.0322(16) 0.0237(15) 0.0059(13) 0.0038(12) -0.0018(13) O14 0.0296(16) 0.0352(17) 0.0196(15) 0.0016(13) -0.0020(12) 0.0025(13) O21A 0.055(5) 0.073(6) 0.012(3) -0.001(3) 0.003(3) 0.019(4) O22A 0.073(6) 0.028(4) 0.099(8) 0.014(4) 0.029(5) -0.008(4) O23A 0.041(4) 0.078(7) 0.036(4) -0.021(4) -0.026(3) 0.033(4) O24A 0.037(4) 0.059(5) 0.023(4) -0.020(3) 0.003(3) 0.006(4) O21B 0.039(6) 0.079(9) 0.124(13) -0.019(8) 0.004(6) 0.021(5) O22B 0.137(14) 0.36(3) 0.087(11) 0.152(16) -0.026(10) -0.089(17) O23B 0.074(9) 0.188(19) 0.104(11) -0.104(13) -0.056(8) 0.062(11) O24B 0.018(5) 0.018(5) 0.40(3) -0.023(9) 0.030(10) 0.001(4) O1W 0.136(6) 0.091(5) 0.126(6) 0.019(4) -0.014(5) -0.011(5) N1 0.0288(19) 0.0192(16) 0.0226(18) -0.0038(14) 0.0048(15) 0.0021(14) N2 0.0244(18) 0.0239(17) 0.0280(19) 0.0048(15) 0.0020(15) -0.0052(15) N1A 0.0232(17) 0.0130(15) 0.0215(17) 0.0028(13) 0.0047(14) -0.0005(13) N2A 0.0229(17) 0.0163(15) 0.0166(16) -0.0007(12) 0.0020(13) -0.0016(13) N3A 0.0239(17) 0.0170(16) 0.0259(18) -0.0001(14) -0.0024(14) 0.0005(14) N1B 0.0228(17) 0.0163(15) 0.0191(17) -0.0012(13) 0.0017(14) 0.0031(13) N2B 0.0202(16) 0.0163(15) 0.0176(16) 0.0008(13) 0.0032(13) -0.0006(13) N3B 0.0225(18) 0.0293(18) 0.0175(17) 0.0032(14) 0.0023(14) -0.0010(15) N1C 0.0250(17) 0.0171(15) 0.0136(15) -0.0004(13) 0.0005(13) -0.0026(13) N2C 0.0258(18) 0.0154(15) 0.0194(17) 0.0019(13) 0.0032(14) 0.0038(13) N3C 0.042(2) 0.0191(17) 0.0185(17) -0.0009(14) 0.0034(16) 0.0072(15) N1D 0.0207(17) 0.0162(15) 0.0226(17) 0.0021(13) 0.0007(14) -0.0006(13) N2D 0.0176(16) 0.0156(15) 0.0292(19) 0.0033(14) 0.0006(14) 0.0006(13) N3D 0.0225(18) 0.0162(16) 0.035(2) 0.0055(15) -0.0032(15) -0.0062(13) N1E 0.0249(17) 0.0157(15) 0.0221(17) 0.0071(13) 0.0028(14) -0.0039(13) N2E 0.0226(17) 0.0180(15) 0.0218(17) 0.0022(13) 0.0025(14) -0.0020(13) N3E 0.0243(18) 0.0226(17) 0.0221(17) -0.0001(14) 0.0048(14) 0.0031(14) N1F 0.0217(17) 0.0155(15) 0.0258(18) 0.0028(14) 0.0038(14) -0.0010(13) N2F 0.0241(18) 0.0167(16) 0.0226(18) -0.0012(13) 0.0067(14) -0.0001(13) N3F 0.040(2) 0.0170(16) 0.0218(18) -0.0025(14) 0.0064(15) 0.0000(15) C1A 0.027(2) 0.0178(18) 0.025(2) 0.0011(16) 0.0021(17) 0.0053(16) C2A 0.022(2) 0.025(2) 0.022(2) -0.0010(17) 0.0025(16) 0.0010(16) C3A 0.023(2) 0.0140(17) 0.022(2) -0.0016(15) 0.0069(16) -0.0010(15) C4A 0.023(2) 0.0149(17) 0.020(2) -0.0004(15) 0.0069(16) -0.0040(15) C5A 0.029(2) 0.0171(18) 0.021(2) -0.0018(16) 0.0047(17) -0.0053(16) C6A 0.028(2) 0.0172(18) 0.028(2) 0.0014(16) -0.0008(18) -0.0043(16) C7A 0.037(3) 0.027(2) 0.029(2) 0.0015(19) -0.007(2) -0.0046(19) C1B 0.032(2) 0.024(2) 0.018(2) 0.0000(16) 0.0023(17) 0.0062(17) C2B 0.029(2) 0.0198(19) 0.0168(19) -0.0013(15) 0.0013(16) 0.0009(16) C3B 0.025(2) 0.0190(19) 0.021(2) -0.0028(16) 0.0000(16) 0.0051(16) C4B 0.022(2) 0.0140(17) 0.024(2) -0.0018(15) 0.0022(16) 0.0017(15) C5B 0.022(2) 0.0201(19) 0.026(2) -0.0020(17) -0.0002(17) -0.0025(16) C6B 0.020(2) 0.025(2) 0.032(2) 0.0001(18) 0.0066(17) -0.0019(17) C7B 0.033(3) 0.034(2) 0.034(3) 0.000(2) 0.010(2) -0.011(2) C1C 0.034(2) 0.0137(17) 0.026(2) 0.0041(16) 0.0069(18) 0.0036(17) C2C 0.029(2) 0.0175(18) 0.019(2) 0.0011(15) 0.0068(17) -0.0025(16) C3C 0.020(2) 0.026(2) 0.020(2) 0.0022(16) 0.0030(16) -0.0026(16) C4C 0.022(2) 0.0225(19) 0.0165(19) 0.0021(15) -0.0011(15) 0.0032(16) C5C 0.025(2) 0.029(2) 0.020(2) -0.0001(17) 0.0051(17) 0.0054(17) C6C 0.037(2) 0.027(2) 0.016(2) -0.0031(16) 0.0004(18) 0.0072(18) C7C 0.054(3) 0.027(2) 0.025(2) -0.0038(19) 0.007(2) 0.014(2) C1D 0.031(2) 0.0184(19) 0.038(3) 0.0069(18) 0.007(2) 0.0020(17) C2D 0.030(2) 0.0148(18) 0.033(2) -0.0006(17) 0.0049(19) -0.0020(16) C3D 0.024(2) 0.0176(18) 0.024(2) 0.0024(16) 0.0016(17) 0.0035(16) C4D 0.0174(19) 0.030(2) 0.0182(19) 0.0042(16) 0.0011(15) -0.0001(16) C5D 0.022(2) 0.026(2) 0.027(2) 0.0071(17) 0.0029(17) -0.0008(17) C6D 0.025(2) 0.024(2) 0.027(2) 0.0064(17) -0.0068(18) -0.0065(17) C7D 0.031(2) 0.027(2) 0.040(3) 0.009(2) -0.006(2) -0.0106(19) C1E 0.027(2) 0.022(2) 0.028(2) 0.0101(17) -0.0018(18) -0.0012(17) C2E 0.025(2) 0.0204(19) 0.031(2) 0.0071(17) -0.0007(18) -0.0024(17) C3E 0.034(2) 0.0185(19) 0.018(2) 0.0058(16) -0.0004(17) -0.0069(17) C4E 0.030(2) 0.0147(18) 0.021(2) 0.0008(15) 0.0019(17) -0.0060(16) C5E 0.034(2) 0.0205(19) 0.020(2) -0.0014(16) 0.0085(18) -0.0023(17) C6E 0.032(2) 0.0187(19) 0.024(2) 0.0003(16) 0.0098(18) -0.0022(17) C7E 0.035(3) 0.031(2) 0.038(3) -0.006(2) 0.012(2) 0.004(2) C1F 0.029(2) 0.0206(19) 0.028(2) 0.0076(17) 0.0013(18) -0.0052(17) C2F 0.028(2) 0.023(2) 0.027(2) 0.0073(17) 0.0038(18) -0.0031(17) C3F 0.024(2) 0.0162(18) 0.030(2) -0.0003(16) 0.0087(18) -0.0010(16) C4F 0.019(2) 0.0166(18) 0.031(2) -0.0010(16) 0.0046(17) 0.0007(15) C5F 0.028(2) 0.0190(19) 0.031(2) -0.0015(17) 0.0015(18) 0.0001(17) C6F 0.040(3) 0.0162(19) 0.029(2) -0.0057(17) 0.003(2) 0.0049(18) C7F 0.058(3) 0.029(2) 0.028(2) -0.005(2) -0.002(2) 0.009(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N2A 1.944(3) . ? Fe1 N2C 1.945(3) . ? Fe1 N2B 1.952(3) . ? Fe1 N1B 1.972(3) . ? Fe1 N1A 1.986(3) . ? Fe1 N1C 1.989(3) . ? Fe2 N2E 1.946(3) . ? Fe2 N2D 1.948(3) . ? Fe2 N2F 1.950(3) . ? Fe2 N1D 1.980(3) . ? Fe2 N1E 1.985(3) . ? Fe2 N1F 1.986(3) . ? Cl1 O14 1.433(3) . ? Cl1 O11 1.445(3) . ? Cl1 O13 1.445(3) . ? Cl1 O12 1.449(3) . ? Cl2 O21A 1.414(2) . ? Cl2 O22B 1.415(2) . ? Cl2 O24A 1.415(2) . ? Cl2 O21B 1.416(2) . ? Cl2 O23B 1.416(2) . ? Cl2 O24B 1.416(2) . ? Cl2 O23A 1.416(2) . ? Cl2 O22A 1.418(2) . ? O1W H1W1 0.834(10) . ? O1W H1W2 0.831(10) . ? N1 C1B 1.441(5) . ? N1 C1C 1.442(5) . ? N1 C1A 1.444(5) . ? N2 C1D 1.431(6) . ? N2 C1F 1.440(5) . ? N2 C1E 1.441(5) . ? N1A C3A 1.289(5) . ? N1A C2A 1.468(5) . ? N2A N3A 1.337(5) . ? N2A C4A 1.360(5) . ? N3A C6A 1.361(5) . ? N3A H3AB 0.8800 . ? N1B C3B 1.295(5) . ? N1B C2B 1.471(5) . ? N2B N3B 1.341(4) . ? N2B C4B 1.351(5) . ? N3B C6B 1.346(5) . ? N3B H3BB 0.8800 . ? N1C C3C 1.290(5) . ? N1C C2C 1.466(5) . ? N2C N3C 1.351(4) . ? N2C C4C 1.356(5) . ? N3C C6C 1.352(6) . ? N1D C3D 1.299(5) . ? N1D C2D 1.478(5) . ? N2D C4D 1.349(5) . ? N2D N3D 1.352(4) . ? N3D C6D 1.356(5) . ? N1E C3E 1.286(5) . ? N1E C2E 1.468(5) . ? N2E N3E 1.343(5) . ? N2E C4E 1.350(5) . ? N3E C6E 1.362(5) . ? N1F C3F 1.283(5) . ? N1F C2F 1.472(5) . ? N2F N3F 1.336(5) . ? N2F C4F 1.355(5) . ? N3F C6F 1.352(6) . ? N3F H3FB 0.8800 . ? C1A C2A 1.537(5) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C3A C4A 1.432(6) . ? C3A H3AA 0.9500 . ? C4A C5A 1.401(6) . ? C5A C6A 1.376(6) . ? C5A H5AA 0.9500 . ? C6A C7A 1.501(6) . ? C7A H7AA 0.9800 . ? C7A H7AB 0.9800 . ? C7A H7AC 0.9800 . ? C1B C2B 1.530(5) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C3B C4B 1.434(6) . ? C3B H3BA 0.9500 . ? C4B C5B 1.391(5) . ? C5B C6B 1.383(6) . ? C5B H5BA 0.9500 . ? C6B C7B 1.498(6) . ? C7B H7BA 0.9800 . ? C7B H7BB 0.9800 . ? C7B H7BC 0.9800 . ? C1C C2C 1.522(6) . ? C1C H1CA 0.9900 . ? C1C H1CB 0.9900 . ? C2C H2CA 0.9900 . ? C2C H2CB 0.9900 . ? C3C C4C 1.432(6) . ? C3C H3CA 0.9500 . ? C4C C5C 1.394(5) . ? C5C C6C 1.380(6) . ? C5C H5CA 0.9500 . ? C6C C7C 1.498(6) . ? C7C H7CA 0.9800 . ? C7C H7CB 0.9800 . ? C7C H7CC 0.9800 . ? C1D C2D 1.534(6) . ? C1D H1DA 0.9900 . ? C1D H1DB 0.9900 . ? C2D H2DA 0.9900 . ? C2D H2DB 0.9900 . ? C3D C4D 1.438(5) . ? C3D H3DA 0.9500 . ? C4D C5D 1.393(5) . ? C5D C6D 1.378(6) . ? C5D H5DA 0.9500 . ? C6D C7D 1.497(6) . ? C7D H7DA 0.9800 . ? C7D H7DB 0.9800 . ? C7D H7DC 0.9800 . ? C1E C2E 1.540(5) . ? C1E H1EA 0.9900 . ? C1E H1EB 0.9900 . ? C2E H2EA 0.9900 . ? C2E H2EB 0.9900 . ? C3E C4E 1.439(6) . ? C3E H3EA 0.9500 . ? C4E C5E 1.405(6) . ? C5E C6E 1.370(6) . ? C5E H5EA 0.9500 . ? C6E C7E 1.499(6) . ? C7E H7EA 0.9800 . ? C7E H7EB 0.9800 . ? C7E H7EC 0.9800 . ? C1F C2F 1.529(6) . ? C1F H1FA 0.9900 . ? C1F H1FB 0.9900 . ? C2F H2FA 0.9900 . ? C2F H2FB 0.9900 . ? C3F C4F 1.428(6) . ? C3F H3FA 0.9500 . ? C4F C5F 1.395(6) . ? C5F C6F 1.378(6) . ? C5F H5FA 0.9500 . ? C6F C7F 1.498(6) . ? C7F H7FA 0.9800 . ? C7F H7FB 0.9800 . ? C7F H7FC 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2A Fe1 N2C 97.69(14) . . ? N2A Fe1 N2B 94.80(13) . . ? N2C Fe1 N2B 97.19(13) . . ? N2A Fe1 N1B 173.49(14) . . ? N2C Fe1 N1B 87.16(14) . . ? N2B Fe1 N1B 80.23(13) . . ? N2A Fe1 N1A 80.59(14) . . ? N2C Fe1 N1A 174.29(13) . . ? N2B Fe1 N1A 88.40(13) . . ? N1B Fe1 N1A 95.00(13) . . ? N2A Fe1 N1C 89.10(13) . . ? N2C Fe1 N1C 79.89(14) . . ? N2B Fe1 N1C 175.42(13) . . ? N1B Fe1 N1C 96.05(13) . . ? N1A Fe1 N1C 94.61(13) . . ? N2E Fe2 N2D 95.13(14) . . ? N2E Fe2 N2F 96.14(14) . . ? N2D Fe2 N2F 96.70(14) . . ? N2E Fe2 N1D 174.14(14) . . ? N2D Fe2 N1D 80.27(13) . . ? N2F Fe2 N1D 88.03(13) . . ? N2E Fe2 N1E 80.44(14) . . ? N2D Fe2 N1E 88.43(13) . . ? N2F Fe2 N1E 174.10(14) . . ? N1D Fe2 N1E 95.74(14) . . ? N2E Fe2 N1F 88.15(13) . . ? N2D Fe2 N1F 175.56(14) . . ? N2F Fe2 N1F 79.95(14) . . ? N1D Fe2 N1F 96.64(13) . . ? N1E Fe2 N1F 95.07(13) . . ? O14 Cl1 O11 109.57(18) . . ? O14 Cl1 O13 109.92(18) . . ? O11 Cl1 O13 109.19(18) . . ? O14 Cl1 O12 110.23(18) . . ? O11 Cl1 O12 108.71(18) . . ? O13 Cl1 O12 109.19(18) . . ? O21A Cl2 O22B 156.8(6) . . ? O21A Cl2 O24A 109.69(9) . . ? O22B Cl2 O24A 87.9(6) . . ? O21A Cl2 O21B 81.7(4) . . ? O22B Cl2 O21B 109.53(9) . . ? O24A Cl2 O21B 103.7(5) . . ? O21A Cl2 O23B 47.3(6) . . ? O22B Cl2 O23B 109.51(9) . . ? O24A Cl2 O23B 133.7(5) . . ? O21B Cl2 O23B 109.44(9) . . ? O21A Cl2 O24B 84.4(6) . . ? O22B Cl2 O24B 109.50(9) . . ? O24A Cl2 O24B 26.8(6) . . ? O21B Cl2 O24B 109.44(9) . . ? O23B Cl2 O24B 109.40(9) . . ? O21A Cl2 O23A 109.58(9) . . ? O22B Cl2 O23A 76.8(4) . . ? O24A Cl2 O23A 109.47(9) . . ? O21B Cl2 O23A 33.4(4) . . ? O23B Cl2 O23A 116.0(5) . . ? O24B Cl2 O23A 128.7(5) . . ? O21A Cl2 O22A 109.43(9) . . ? O22B Cl2 O22A 48.7(5) . . ? O24A Cl2 O22A 109.37(9) . . ? O21B Cl2 O22A 138.2(4) . . ? O23B Cl2 O22A 63.1(6) . . ? O24B Cl2 O22A 111.7(4) . . ? O23A Cl2 O22A 109.29(9) . . ? H1W1 O1W H1W2 104.4(17) . . ? C1B N1 C1C 120.2(3) . . ? C1B N1 C1A 119.9(3) . . ? C1C N1 C1A 119.5(3) . . ? C1D N2 C1F 120.0(3) . . ? C1D N2 C1E 119.9(4) . . ? C1F N2 C1E 118.9(4) . . ? C3A N1A C2A 118.8(3) . . ? C3A N1A Fe1 115.2(3) . . ? C2A N1A Fe1 126.0(3) . . ? N3A N2A C4A 107.7(3) . . ? N3A N2A Fe1 137.3(3) . . ? C4A N2A Fe1 114.5(3) . . ? N2A N3A C6A 109.4(3) . . ? N2A N3A H3AB 125.3 . . ? C6A N3A H3AB 125.3 . . ? C3B N1B C2B 118.3(3) . . ? C3B N1B Fe1 115.6(3) . . ? C2B N1B Fe1 126.1(3) . . ? N3B N2B C4B 107.6(3) . . ? N3B N2B Fe1 136.4(3) . . ? C4B N2B Fe1 114.9(3) . . ? N2B N3B C6B 109.4(3) . . ? N2B N3B H3BB 125.3 . . ? C6B N3B H3BB 125.3 . . ? C3C N1C C2C 118.3(3) . . ? C3C N1C Fe1 115.4(3) . . ? C2C N1C Fe1 126.3(3) . . ? N3C N2C C4C 107.5(3) . . ? N3C N2C Fe1 134.8(3) . . ? C4C N2C Fe1 115.5(3) . . ? N2C N3C C6C 108.7(3) . . ? C3D N1D C2D 118.4(3) . . ? C3D N1D Fe2 115.4(3) . . ? C2D N1D Fe2 126.2(3) . . ? C4D N2D N3D 107.9(3) . . ? C4D N2D Fe2 115.3(3) . . ? N3D N2D Fe2 136.0(3) . . ? N2D N3D C6D 108.3(3) . . ? C3E N1E C2E 118.8(4) . . ? C3E N1E Fe2 115.3(3) . . ? C2E N1E Fe2 125.9(3) . . ? N3E N2E C4E 107.9(3) . . ? N3E N2E Fe2 135.7(3) . . ? C4E N2E Fe2 114.7(3) . . ? N2E N3E C6E 108.8(3) . . ? C3F N1F C2F 118.2(3) . . ? C3F N1F Fe2 115.7(3) . . ? C2F N1F Fe2 126.1(3) . . ? N3F N2F C4F 107.4(3) . . ? N3F N2F Fe2 136.7(3) . . ? C4F N2F Fe2 114.9(3) . . ? N2F N3F C6F 109.9(3) . . ? N2F N3F H3FB 125.1 . . ? C6F N3F H3FB 125.1 . . ? N1 C1A C2A 115.5(3) . . ? N1 C1A H1AA 108.4 . . ? C2A C1A H1AA 108.4 . . ? N1 C1A H1AB 108.4 . . ? C2A C1A H1AB 108.4 . . ? H1AA C1A H1AB 107.5 . . ? N1A C2A C1A 111.2(3) . . ? N1A C2A H2AA 109.4 . . ? C1A C2A H2AA 109.4 . . ? N1A C2A H2AB 109.4 . . ? C1A C2A H2AB 109.4 . . ? H2AA C2A H2AB 108.0 . . ? N1A C3A C4A 115.5(3) . . ? N1A C3A H3AA 122.3 . . ? C4A C3A H3AA 122.3 . . ? N2A C4A C5A 109.1(3) . . ? N2A C4A C3A 114.0(3) . . ? C5A C4A C3A 136.8(4) . . ? C6A C5A C4A 104.9(4) . . ? C6A C5A H5AA 127.5 . . ? C4A C5A H5AA 127.5 . . ? N3A C6A C5A 108.8(4) . . ? N3A C6A C7A 120.4(4) . . ? C5A C6A C7A 130.7(4) . . ? C6A C7A H7AA 109.5 . . ? C6A C7A H7AB 109.5 . . ? H7AA C7A H7AB 109.5 . . ? C6A C7A H7AC 109.5 . . ? H7AA C7A H7AC 109.5 . . ? H7AB C7A H7AC 109.5 . . ? N1 C1B C2B 115.0(3) . . ? N1 C1B H1BA 108.5 . . ? C2B C1B H1BA 108.5 . . ? N1 C1B H1BB 108.5 . . ? C2B C1B H1BB 108.5 . . ? H1BA C1B H1BB 107.5 . . ? N1B C2B C1B 110.3(3) . . ? N1B C2B H2BA 109.6 . . ? C1B C2B H2BA 109.6 . . ? N1B C2B H2BB 109.6 . . ? C1B C2B H2BB 109.6 . . ? H2BA C2B H2BB 108.1 . . ? N1B C3B C4B 115.3(4) . . ? N1B C3B H3BA 122.3 . . ? C4B C3B H3BA 122.3 . . ? N2B C4B C5B 109.4(3) . . ? N2B C4B C3B 113.3(3) . . ? C5B C4B C3B 137.2(4) . . ? C6B C5B C4B 104.7(4) . . ? C6B C5B H5BA 127.6 . . ? C4B C5B H5BA 127.6 . . ? N3B C6B C5B 108.9(4) . . ? N3B C6B C7B 121.0(4) . . ? C5B C6B C7B 130.1(4) . . ? C6B C7B H7BA 109.5 . . ? C6B C7B H7BB 109.5 . . ? H7BA C7B H7BB 109.5 . . ? C6B C7B H7BC 109.5 . . ? H7BA C7B H7BC 109.5 . . ? H7BB C7B H7BC 109.5 . . ? N1 C1C C2C 115.1(3) . . ? N1 C1C H1CA 108.5 . . ? C2C C1C H1CA 108.5 . . ? N1 C1C H1CB 108.5 . . ? C2C C1C H1CB 108.5 . . ? H1CA C1C H1CB 107.5 . . ? N1C C2C C1C 109.8(3) . . ? N1C C2C H2CA 109.7 . . ? C1C C2C H2CA 109.7 . . ? N1C C2C H2CB 109.7 . . ? C1C C2C H2CB 109.7 . . ? H2CA C2C H2CB 108.2 . . ? N1C C3C C4C 115.6(4) . . ? N1C C3C H3CA 122.2 . . ? C4C C3C H3CA 122.2 . . ? N2C C4C C5C 109.7(3) . . ? N2C C4C C3C 113.0(3) . . ? C5C C4C C3C 137.0(4) . . ? C6C C5C C4C 104.5(4) . . ? C6C C5C H5CA 127.8 . . ? C4C C5C H5CA 127.8 . . ? N3C C6C C5C 109.6(4) . . ? N3C C6C C7C 119.7(4) . . ? C5C C6C C7C 130.7(4) . . ? C6C C7C H7CA 109.5 . . ? C6C C7C H7CB 109.5 . . ? H7CA C7C H7CB 109.5 . . ? C6C C7C H7CC 109.5 . . ? H7CA C7C H7CC 109.5 . . ? H7CB C7C H7CC 109.5 . . ? N2 C1D C2D 114.0(3) . . ? N2 C1D H1DA 108.7 . . ? C2D C1D H1DA 108.7 . . ? N2 C1D H1DB 108.7 . . ? C2D C1D H1DB 108.7 . . ? H1DA C1D H1DB 107.6 . . ? N1D C2D C1D 109.6(3) . . ? N1D C2D H2DA 109.7 . . ? C1D C2D H2DA 109.7 . . ? N1D C2D H2DB 109.7 . . ? C1D C2D H2DB 109.7 . . ? H2DA C2D H2DB 108.2 . . ? N1D C3D C4D 115.2(4) . . ? N1D C3D H3DA 122.4 . . ? C4D C3D H3DA 122.4 . . ? N2D C4D C5D 109.7(4) . . ? N2D C4D C3D 113.4(4) . . ? C5D C4D C3D 136.8(4) . . ? C6D C5D C4D 104.5(4) . . ? C6D C5D H5DA 127.8 . . ? C4D C5D H5DA 127.8 . . ? N3D C6D C5D 109.6(4) . . ? N3D C6D C7D 121.2(4) . . ? C5D C6D C7D 129.2(4) . . ? C6D C7D H7DA 109.5 . . ? C6D C7D H7DB 109.5 . . ? H7DA C7D H7DB 109.5 . . ? C6D C7D H7DC 109.5 . . ? H7DA C7D H7DC 109.5 . . ? H7DB C7D H7DC 109.5 . . ? N2 C1E C2E 114.5(3) . . ? N2 C1E H1EA 108.6 . . ? C2E C1E H1EA 108.6 . . ? N2 C1E H1EB 108.6 . . ? C2E C1E H1EB 108.6 . . ? H1EA C1E H1EB 107.6 . . ? N1E C2E C1E 111.0(3) . . ? N1E C2E H2EA 109.4 . . ? C1E C2E H2EA 109.4 . . ? N1E C2E H2EB 109.4 . . ? C1E C2E H2EB 109.4 . . ? H2EA C2E H2EB 108.0 . . ? N1E C3E C4E 115.3(4) . . ? N1E C3E H3EA 122.3 . . ? C4E C3E H3EA 122.3 . . ? N2E C4E C5E 109.4(4) . . ? N2E C4E C3E 113.7(4) . . ? C5E C4E C3E 136.6(4) . . ? C6E C5E C4E 104.6(4) . . ? C6E C5E H5EA 127.7 . . ? C4E C5E H5EA 127.7 . . ? N3E C6E C5E 109.3(4) . . ? N3E C6E C7E 120.2(4) . . ? C5E C6E C7E 130.5(4) . . ? C6E C7E H7EA 109.5 . . ? C6E C7E H7EB 109.5 . . ? H7EA C7E H7EB 109.5 . . ? C6E C7E H7EC 109.5 . . ? H7EA C7E H7EC 109.5 . . ? H7EB C7E H7EC 109.5 . . ? N2 C1F C2F 113.5(3) . . ? N2 C1F H1FA 108.9 . . ? C2F C1F H1FA 108.9 . . ? N2 C1F H1FB 108.9 . . ? C2F C1F H1FB 108.9 . . ? H1FA C1F H1FB 107.7 . . ? N1F C2F C1F 109.7(3) . . ? N1F C2F H2FA 109.7 . . ? C1F C2F H2FA 109.7 . . ? N1F C2F H2FB 109.7 . . ? C1F C2F H2FB 109.7 . . ? H2FA C2F H2FB 108.2 . . ? N1F C3F C4F 115.5(4) . . ? N1F C3F H3FA 122.2 . . ? C4F C3F H3FA 122.2 . . ? N2F C4F C5F 109.3(4) . . ? N2F C4F C3F 113.7(4) . . ? C5F C4F C3F 136.8(4) . . ? C6F C5F C4F 105.0(4) . . ? C6F C5F H5FA 127.5 . . ? C4F C5F H5FA 127.5 . . ? N3F C6F C5F 108.5(4) . . ? N3F C6F C7F 121.1(4) . . ? C5F C6F C7F 130.5(4) . . ? C6F C7F H7FA 109.5 . . ? C6F C7F H7FB 109.5 . . ? H7FA C7F H7FB 109.5 . . ? C6F C7F H7FC 109.5 . . ? H7FA C7F H7FC 109.5 . . ? H7FB C7F H7FC 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2A Fe1 N1A C3A 1.9(3) . . . . ? N2C Fe1 N1A C3A -70.9(15) . . . . ? N2B Fe1 N1A C3A 97.0(3) . . . . ? N1B Fe1 N1A C3A 177.1(3) . . . . ? N1C Fe1 N1A C3A -86.4(3) . . . . ? N2A Fe1 N1A C2A -177.3(3) . . . . ? N2C Fe1 N1A C2A 109.8(14) . . . . ? N2B Fe1 N1A C2A -82.2(3) . . . . ? N1B Fe1 N1A C2A -2.1(3) . . . . ? N1C Fe1 N1A C2A 94.3(3) . . . . ? N2C Fe1 N2A N3A 0.0(4) . . . . ? N2B Fe1 N2A N3A 97.9(4) . . . . ? N1B Fe1 N2A N3A 137.9(11) . . . . ? N1A Fe1 N2A N3A -174.5(4) . . . . ? N1C Fe1 N2A N3A -79.7(4) . . . . ? N2C Fe1 N2A C4A 171.2(3) . . . . ? N2B Fe1 N2A C4A -90.9(3) . . . . ? N1B Fe1 N2A C4A -50.9(13) . . . . ? N1A Fe1 N2A C4A -3.3(3) . . . . ? N1C Fe1 N2A C4A 91.5(3) . . . . ? C4A N2A N3A C6A 0.5(4) . . . . ? Fe1 N2A N3A C6A 172.1(3) . . . . ? N2A Fe1 N1B C3B -37.4(13) . . . . ? N2C Fe1 N1B C3B 100.9(3) . . . . ? N2B Fe1 N1B C3B 3.2(3) . . . . ? N1A Fe1 N1B C3B -84.4(3) . . . . ? N1C Fe1 N1B C3B -179.5(3) . . . . ? N2A Fe1 N1B C2B 143.4(11) . . . . ? N2C Fe1 N1B C2B -78.3(3) . . . . ? N2B Fe1 N1B C2B -176.1(3) . . . . ? N1A Fe1 N1B C2B 96.4(3) . . . . ? N1C Fe1 N1B C2B 1.2(3) . . . . ? N2A Fe1 N2B N3B 3.4(4) . . . . ? N2C Fe1 N2B N3B 101.7(4) . . . . ? N1B Fe1 N2B N3B -172.4(4) . . . . ? N1A Fe1 N2B N3B -77.1(4) . . . . ? N1C Fe1 N2B N3B 151.8(16) . . . . ? N2A Fe1 N2B C4B 169.1(3) . . . . ? N2C Fe1 N2B C4B -92.5(3) . . . . ? N1B Fe1 N2B C4B -6.7(3) . . . . ? N1A Fe1 N2B C4B 88.7(3) . . . . ? N1C Fe1 N2B C4B -42.5(18) . . . . ? C4B N2B N3B C6B 0.1(4) . . . . ? Fe1 N2B N3B C6B 166.5(3) . . . . ? N2A Fe1 N1C C3C 99.6(3) . . . . ? N2C Fe1 N1C C3C 1.6(3) . . . . ? N2B Fe1 N1C C3C -48.9(18) . . . . ? N1B Fe1 N1C C3C -84.4(3) . . . . ? N1A Fe1 N1C C3C -179.9(3) . . . . ? N2A Fe1 N1C C2C -82.6(3) . . . . ? N2C Fe1 N1C C2C 179.4(3) . . . . ? N2B Fe1 N1C C2C 128.9(16) . . . . ? N1B Fe1 N1C C2C 93.4(3) . . . . ? N1A Fe1 N1C C2C -2.1(3) . . . . ? N2A Fe1 N2C N3C 106.2(4) . . . . ? N2B Fe1 N2C N3C 10.3(4) . . . . ? N1B Fe1 N2C N3C -69.5(4) . . . . ? N1A Fe1 N2C N3C 178(36) . . . . ? N1C Fe1 N2C N3C -166.1(4) . . . . ? N2A Fe1 N2C C4C -93.4(3) . . . . ? N2B Fe1 N2C C4C 170.8(3) . . . . ? N1B Fe1 N2C C4C 91.0(3) . . . . ? N1A Fe1 N2C C4C -21.4(15) . . . . ? N1C Fe1 N2C C4C -5.7(3) . . . . ? C4C N2C N3C C6C 0.9(4) . . . . ? Fe1 N2C N3C C6C 162.4(3) . . . . ? N2E Fe2 N1D C3D -37.7(15) . . . . ? N2D Fe2 N1D C3D 0.7(3) . . . . ? N2F Fe2 N1D C3D 97.9(3) . . . . ? N1E Fe2 N1D C3D -86.7(3) . . . . ? N1F Fe2 N1D C3D 177.5(3) . . . . ? N2E Fe2 N1D C2D 145.0(12) . . . . ? N2D Fe2 N1D C2D -176.5(3) . . . . ? N2F Fe2 N1D C2D -79.4(3) . . . . ? N1E Fe2 N1D C2D 96.1(3) . . . . ? N1F Fe2 N1D C2D 0.3(3) . . . . ? N2E Fe2 N2D C4D 172.2(3) . . . . ? N2F Fe2 N2D C4D -91.0(3) . . . . ? N1D Fe2 N2D C4D -4.2(3) . . . . ? N1E Fe2 N2D C4D 91.9(3) . . . . ? N1F Fe2 N2D C4D -50.2(19) . . . . ? N2E Fe2 N2D N3D 4.2(4) . . . . ? N2F Fe2 N2D N3D 101.0(4) . . . . ? N1D Fe2 N2D N3D -172.1(4) . . . . ? N1E Fe2 N2D N3D -76.0(4) . . . . ? N1F Fe2 N2D N3D 141.8(17) . . . . ? C4D N2D N3D C6D 0.2(5) . . . . ? Fe2 N2D N3D C6D 168.8(3) . . . . ? N2E Fe2 N1E C3E 0.4(3) . . . . ? N2D Fe2 N1E C3E 95.9(3) . . . . ? N2F Fe2 N1E C3E -54.5(14) . . . . ? N1D Fe2 N1E C3E 176.0(3) . . . . ? N1F Fe2 N1E C3E -86.8(3) . . . . ? N2E Fe2 N1E C2E -178.5(3) . . . . ? N2D Fe2 N1E C2E -83.0(3) . . . . ? N2F Fe2 N1E C2E 126.6(13) . . . . ? N1D Fe2 N1E C2E -2.9(3) . . . . ? N1F Fe2 N1E C2E 94.3(3) . . . . ? N2D Fe2 N2E N3E 104.7(4) . . . . ? N2F Fe2 N2E N3E 7.4(4) . . . . ? N1D Fe2 N2E N3E 142.7(12) . . . . ? N1E Fe2 N2E N3E -167.8(4) . . . . ? N1F Fe2 N2E N3E -72.3(4) . . . . ? N2D Fe2 N2E C4E -92.3(3) . . . . ? N2F Fe2 N2E C4E 170.4(3) . . . . ? N1D Fe2 N2E C4E -54.3(14) . . . . ? N1E Fe2 N2E C4E -4.8(3) . . . . ? N1F Fe2 N2E C4E 90.7(3) . . . . ? C4E N2E N3E C6E -0.4(4) . . . . ? Fe2 N2E N3E C6E 163.4(3) . . . . ? N2E Fe2 N1F C3F 96.9(3) . . . . ? N2D Fe2 N1F C3F -40.9(19) . . . . ? N2F Fe2 N1F C3F 0.3(3) . . . . ? N1D Fe2 N1F C3F -86.5(3) . . . . ? N1E Fe2 N1F C3F 177.1(3) . . . . ? N2E Fe2 N1F C2F -83.7(3) . . . . ? N2D Fe2 N1F C2F 138.5(17) . . . . ? N2F Fe2 N1F C2F 179.7(3) . . . . ? N1D Fe2 N1F C2F 92.9(3) . . . . ? N1E Fe2 N1F C2F -3.5(3) . . . . ? N2E Fe2 N2F N3F 103.3(4) . . . . ? N2D Fe2 N2F N3F 7.3(4) . . . . ? N1D Fe2 N2F N3F -72.6(4) . . . . ? N1E Fe2 N2F N3F 157.5(11) . . . . ? N1F Fe2 N2F N3F -169.7(4) . . . . ? N2E Fe2 N2F C4F -90.3(3) . . . . ? N2D Fe2 N2F C4F 173.8(3) . . . . ? N1D Fe2 N2F C4F 93.8(3) . . . . ? N1E Fe2 N2F C4F -36.0(14) . . . . ? N1F Fe2 N2F C4F -3.3(3) . . . . ? C4F N2F N3F C6F 0.2(4) . . . . ? Fe2 N2F N3F C6F 167.3(3) . . . . ? C1B N1 C1A C2A 75.5(5) . . . . ? C1C N1 C1A C2A -111.5(4) . . . . ? C3A N1A C2A C1A 99.9(4) . . . . ? Fe1 N1A C2A C1A -80.9(4) . . . . ? N1 C1A C2A N1A 52.7(5) . . . . ? C2A N1A C3A C4A 179.1(3) . . . . ? Fe1 N1A C3A C4A -0.2(4) . . . . ? N3A N2A C4A C5A -0.5(4) . . . . ? Fe1 N2A C4A C5A -174.3(2) . . . . ? N3A N2A C4A C3A 177.9(3) . . . . ? Fe1 N2A C4A C3A 4.1(4) . . . . ? N1A C3A C4A N2A -2.6(5) . . . . ? N1A C3A C4A C5A 175.2(4) . . . . ? N2A C4A C5A C6A 0.3(4) . . . . ? C3A C4A C5A C6A -177.6(4) . . . . ? N2A N3A C6A C5A -0.3(4) . . . . ? N2A N3A C6A C7A -178.6(3) . . . . ? C4A C5A C6A N3A 0.0(4) . . . . ? C4A C5A C6A C7A 178.1(4) . . . . ? C1C N1 C1B C2B 75.1(5) . . . . ? C1A N1 C1B C2B -111.8(4) . . . . ? C3B N1B C2B C1B 97.2(4) . . . . ? Fe1 N1B C2B C1B -83.5(4) . . . . ? N1 C1B C2B N1B 53.0(5) . . . . ? C2B N1B C3B C4B -179.9(3) . . . . ? Fe1 N1B C3B C4B 0.8(4) . . . . ? N3B N2B C4B C5B 0.0(4) . . . . ? Fe1 N2B C4B C5B -169.7(3) . . . . ? N3B N2B C4B C3B 178.6(3) . . . . ? Fe1 N2B C4B C3B 8.9(4) . . . . ? N1B C3B C4B N2B -6.3(5) . . . . ? N1B C3B C4B C5B 171.8(4) . . . . ? N2B C4B C5B C6B -0.1(4) . . . . ? C3B C4B C5B C6B -178.2(4) . . . . ? N2B N3B C6B C5B -0.1(5) . . . . ? N2B N3B C6B C7B -179.3(4) . . . . ? C4B C5B C6B N3B 0.1(5) . . . . ? C4B C5B C6B C7B 179.2(4) . . . . ? C1B N1 C1C C2C -113.8(4) . . . . ? C1A N1 C1C C2C 73.1(5) . . . . ? C3C N1C C2C C1C 94.4(4) . . . . ? Fe1 N1C C2C C1C -83.3(4) . . . . ? N1 C1C C2C N1C 55.1(4) . . . . ? C2C N1C C3C C4C -175.5(3) . . . . ? Fe1 N1C C3C C4C 2.5(5) . . . . ? N3C N2C C4C C5C -0.6(4) . . . . ? Fe1 N2C C4C C5C -166.2(3) . . . . ? N3C N2C C4C C3C 174.0(3) . . . . ? Fe1 N2C C4C C3C 8.4(4) . . . . ? N1C C3C C4C N2C -7.1(5) . . . . ? N1C C3C C4C C5C 165.5(5) . . . . ? N2C C4C C5C C6C 0.1(5) . . . . ? C3C C4C C5C C6C -172.7(5) . . . . ? N2C N3C C6C C5C -0.9(5) . . . . ? N2C N3C C6C C7C -179.0(4) . . . . ? C4C C5C C6C N3C 0.5(5) . . . . ? C4C C5C C6C C7C 178.4(4) . . . . ? C1F N2 C1D C2D 77.9(5) . . . . ? C1E N2 C1D C2D -115.1(4) . . . . ? C3D N1D C2D C1D 100.5(4) . . . . ? Fe2 N1D C2D C1D -82.3(4) . . . . ? N2 C1D C2D N1D 52.6(5) . . . . ? C2D N1D C3D C4D -179.9(4) . . . . ? Fe2 N1D C3D C4D 2.6(5) . . . . ? N3D N2D C4D C5D 0.0(5) . . . . ? Fe2 N2D C4D C5D -171.3(3) . . . . ? N3D N2D C4D C3D 177.9(3) . . . . ? Fe2 N2D C4D C3D 6.6(5) . . . . ? N1D C3D C4D N2D -6.1(5) . . . . ? N1D C3D C4D C5D 171.1(5) . . . . ? N2D C4D C5D C6D -0.2(5) . . . . ? C3D C4D C5D C6D -177.4(5) . . . . ? N2D N3D C6D C5D -0.4(5) . . . . ? N2D N3D C6D C7D -179.5(4) . . . . ? C4D C5D C6D N3D 0.3(5) . . . . ? C4D C5D C6D C7D 179.4(4) . . . . ? C1D N2 C1E C2E 78.3(5) . . . . ? C1F N2 C1E C2E -114.6(4) . . . . ? C3E N1E C2E C1E 101.5(4) . . . . ? Fe2 N1E C2E C1E -79.6(4) . . . . ? N2 C1E C2E N1E 52.2(5) . . . . ? C2E N1E C3E C4E -177.3(3) . . . . ? Fe2 N1E C3E C4E 3.7(4) . . . . ? N3E N2E C4E C5E 0.5(4) . . . . ? Fe2 N2E C4E C5E -167.2(3) . . . . ? N3E N2E C4E C3E 175.6(3) . . . . ? Fe2 N2E C4E C3E 8.0(4) . . . . ? N1E C3E C4E N2E -7.7(5) . . . . ? N1E C3E C4E C5E 165.6(4) . . . . ? N2E C4E C5E C6E -0.3(4) . . . . ? C3E C4E C5E C6E -173.8(4) . . . . ? N2E N3E C6E C5E 0.2(4) . . . . ? N2E N3E C6E C7E -179.1(4) . . . . ? C4E C5E C6E N3E 0.0(4) . . . . ? C4E C5E C6E C7E 179.3(4) . . . . ? C1D N2 C1F C2F -117.4(4) . . . . ? C1E N2 C1F C2F 75.5(5) . . . . ? C3F N1F C2F C1F 97.0(4) . . . . ? Fe2 N1F C2F C1F -82.4(4) . . . . ? N2 C1F C2F N1F 54.9(5) . . . . ? C2F N1F C3F C4F -176.9(3) . . . . ? Fe2 N1F C3F C4F 2.6(4) . . . . ? N3F N2F C4F C5F -0.3(4) . . . . ? Fe2 N2F C4F C5F -170.6(3) . . . . ? N3F N2F C4F C3F 175.8(3) . . . . ? Fe2 N2F C4F C3F 5.5(4) . . . . ? N1F C3F C4F N2F -5.3(5) . . . . ? N1F C3F C4F C5F 169.3(4) . . . . ? N2F C4F C5F C6F 0.4(5) . . . . ? C3F C4F C5F C6F -174.5(5) . . . . ? N2F N3F C6F C5F 0.1(5) . . . . ? N2F N3F C6F C7F -178.5(4) . . . . ? C4F C5F C6F N3F -0.3(5) . . . . ? C4F C5F C6F C7F 178.2(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1W1 O24B 0.834(10) 1.72(4) 2.523(11) 160(12) . O1W H1W1 O24A 0.834(10) 2.186(16) 3.017(9) 173(10) . O1W H1W2 O22B 0.831(10) 2.15(6) 2.923(14) 154(13) 2_654 O1W H1W2 O22A 0.831(10) 2.20(8) 2.875(9) 138(11) 2_654 N3A H3AB N3D 0.88 1.96 2.818(5) 166.6 . N3B H3BB N3E 0.88 1.95 2.768(5) 153.6 . N3F H3FB N3C 0.88 1.84 2.695(5) 162.8 . _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 0.784 _refine_diff_density_min -0.994 _refine_diff_density_rms 0.107 #===END data_ctbg6rtm _database_code_depnum_ccdc_archive 'CCDC 281285' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H58 Cl2 Fe2 N20 O8.50' _chemical_formula_weight 1161.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.553(2) _cell_length_b 12.2348(14) _cell_length_c 21.783(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.548(2) _cell_angle_gamma 90.00 _cell_volume 5210.7(11) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 5374 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 27.99 _exptl_crystal_description plate _exptl_crystal_colour green-black _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2416 _exptl_absorpt_coefficient_mu 0.731 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.699 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37322 _diffrn_reflns_av_R_equivalents 0.0574 _diffrn_reflns_av_sigmaI/netI 0.0807 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 28.17 _reflns_number_total 12422 _reflns_number_gt 6408 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+8.1148P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12422 _refine_ls_number_parameters 726 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.1485 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_ref 0.1529 _refine_ls_wR_factor_gt 0.1162 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.19302(3) 0.76532(5) -0.00688(3) 0.03914(16) Uani 1 1 d . . . Fe2 Fe 0.30217(3) 0.38786(5) 0.13184(3) 0.03881(16) Uani 1 1 d . . . Cl1 Cl 0.45684(6) 0.47562(11) 0.38877(6) 0.0600(3) Uani 1 1 d . . . Cl2 Cl 0.08319(7) 0.02085(12) 0.23887(6) 0.0693(4) Uani 1 1 d D . . O11 O 0.41088(19) 0.4052(3) 0.41998(19) 0.0910(13) Uani 1 1 d . . . O12 O 0.41870(19) 0.5640(3) 0.36301(19) 0.0866(12) Uani 1 1 d . . . O13 O 0.50719(19) 0.5162(4) 0.42968(16) 0.0863(12) Uani 1 1 d . . . O14 O 0.48895(18) 0.4178(3) 0.33984(16) 0.0822(11) Uani 1 1 d . . . O21A O 0.0854(9) -0.0180(15) 0.1815(4) 0.205(14) Uani 0.368(16) 1 d PD A 1 O22A O 0.1470(4) 0.0354(14) 0.2603(7) 0.204(17) Uani 0.368(16) 1 d PD A 1 O23A O 0.0504(6) -0.0504(11) 0.2748(7) 0.166(12) Uani 0.368(16) 1 d PD A 1 O24A O 0.0500(7) 0.1166(6) 0.2390(10) 0.152(9) Uani 0.368(16) 1 d PD A 1 O21B O 0.0395(4) -0.0627(5) 0.2451(6) 0.226(10) Uani 0.632(16) 1 d PD A 2 O22B O 0.0696(5) 0.0735(13) 0.1862(4) 0.156(7) Uani 0.632(16) 1 d PD A 2 O23B O 0.0763(7) 0.0899(11) 0.2861(6) 0.328(13) Uani 0.632(16) 1 d PD A 2 O24B O 0.1474(2) -0.0174(8) 0.2379(7) 0.185(7) Uani 0.632(16) 1 d PD A 2 O1W O 0.0522(7) 1.1872(9) -0.1780(6) 0.137(4) Uani 0.50 1 d PD . . H1W1 H 0.053(10) 1.252(4) -0.168(9) 0.206 Uiso 0.50 1 d PD . . H1W2 H 0.027(9) 1.185(14) -0.208(6) 0.206 Uiso 0.50 1 d PD . . N1 N 0.1302(2) 0.9833(3) -0.07758(18) 0.0587(10) Uani 1 1 d . . . N2 N 0.3599(2) 0.1842(3) 0.22285(18) 0.0608(11) Uani 1 1 d . . . N1A N 0.1303(2) 0.8706(3) 0.03720(17) 0.0523(10) Uani 1 1 d . . . N2A N 0.13229(17) 0.6611(3) 0.03785(17) 0.0465(9) Uani 1 1 d . . . N3A N 0.12060(19) 0.5536(3) 0.03890(18) 0.0538(10) Uani 1 1 d . . . H3AB H 0.1464 0.5051 0.0224 0.065 Uiso 1 1 calc R . . N1B N 0.25619(19) 0.8790(3) -0.04372(16) 0.0502(9) Uani 1 1 d . . . N2B N 0.26309(19) 0.7839(3) 0.06026(17) 0.0491(9) Uani 1 1 d . . . N3B N 0.2705(2) 0.7552(3) 0.11884(17) 0.0584(10) Uani 1 1 d . . . H3BB H 0.2460 0.7070 0.1371 0.070 Uiso 1 1 calc R . . N1C N 0.13296(18) 0.7480(3) -0.08314(17) 0.0477(9) Uani 1 1 d . . . N2C N 0.24345(19) 0.6471(3) -0.05155(16) 0.0472(9) Uani 1 1 d . . . N3C N 0.30492(19) 0.5995(3) -0.04740(17) 0.0524(9) Uani 1 1 d . . . N1D N 0.37701(17) 0.2898(3) 0.10414(16) 0.0436(8) Uani 1 1 d . . . N2D N 0.27190(17) 0.3616(3) 0.04776(15) 0.0419(8) Uani 1 1 d . . . N3D N 0.21612(18) 0.3855(3) 0.01375(17) 0.0492(9) Uani 1 1 d . . . N1E N 0.24106(18) 0.2673(3) 0.15880(15) 0.0434(8) Uani 1 1 d . . . N2E N 0.22361(18) 0.4717(3) 0.15858(15) 0.0427(8) Uani 1 1 d . . . N3E N 0.2118(2) 0.5774(3) 0.17085(16) 0.0527(10) Uani 1 1 d . . . N1F N 0.34330(18) 0.4177(3) 0.21364(15) 0.0437(8) Uani 1 1 d . . . N2F N 0.36042(17) 0.5113(3) 0.11133(15) 0.0418(8) Uani 1 1 d . . . N3F N 0.38003(18) 0.5618(3) 0.05994(16) 0.0515(9) Uani 1 1 d . . . H3FB H 0.3617 0.5532 0.0242 0.062 Uiso 1 1 calc R . . C1A C 0.1033(3) 1.0325(4) -0.0234(2) 0.0737(16) Uani 1 1 d . . . H1AA H 0.0544 1.0191 -0.0222 0.088 Uiso 1 1 calc R . . H1AB H 0.1101 1.1109 -0.0257 0.088 Uiso 1 1 calc R . . C2A C 0.1358(3) 0.9904(4) 0.0359(2) 0.0759(17) Uani 1 1 d . . . H2AA H 0.1835 1.0120 0.0380 0.091 Uiso 1 1 calc R . . H2AB H 0.1125 1.0215 0.0710 0.091 Uiso 1 1 calc R . . C3A C 0.0836(3) 0.8252(4) 0.0700(2) 0.0544(12) Uani 1 1 d . . . H3AA H 0.0534 0.8661 0.0935 0.065 Uiso 1 1 calc R . . C4A C 0.0808(2) 0.7078(4) 0.0682(2) 0.0462(10) Uani 1 1 d . . . C5A C 0.0358(2) 0.6280(4) 0.0890(2) 0.0571(12) Uani 1 1 d . . . H5AA H -0.0039 0.6381 0.1114 0.069 Uiso 1 1 calc R . . C6A C 0.0629(2) 0.5322(4) 0.0693(2) 0.0566(12) Uani 1 1 d . . . C7A C 0.0377(3) 0.4173(4) 0.0767(3) 0.0788(17) Uani 1 1 d . . . H7AA H 0.0746 0.3672 0.0699 0.118 Uiso 1 1 calc R . . H7AB H 0.0017 0.4035 0.0474 0.118 Uiso 1 1 calc R . . H7AC H 0.0205 0.4076 0.1174 0.118 Uiso 1 1 calc R . . C1B C 0.1938(3) 1.0200(4) -0.1003(3) 0.0687(15) Uani 1 1 d . . . H1BA H 0.2111 1.0773 -0.0736 0.082 Uiso 1 1 calc R . . H1BB H 0.1866 1.0513 -0.1407 0.082 Uiso 1 1 calc R . . C2B C 0.2470(3) 0.9304(5) -0.1046(2) 0.0707(15) Uani 1 1 d . . . H2BA H 0.2324 0.8760 -0.1343 0.085 Uiso 1 1 calc R . . H2BB H 0.2901 0.9610 -0.1181 0.085 Uiso 1 1 calc R . . C3B C 0.3063(2) 0.9078(4) -0.0104(2) 0.0565(12) Uani 1 1 d . . . H3BA H 0.3390 0.9570 -0.0243 0.068 Uiso 1 1 calc R . . C4B C 0.3104(2) 0.8613(4) 0.0495(2) 0.0513(11) Uani 1 1 d . . . C5B C 0.3483(3) 0.8801(4) 0.1022(2) 0.0600(13) Uani 1 1 d . . . H5BA H 0.3844 0.9290 0.1071 0.072 Uiso 1 1 calc R . . C6B C 0.3218(3) 0.8122(4) 0.1455(2) 0.0651(14) Uani 1 1 d . . . C7B C 0.3400(4) 0.7965(5) 0.2119(2) 0.095(2) Uani 1 1 d . . . H7BA H 0.3364 0.7205 0.2222 0.142 Uiso 1 1 calc R . . H7BB H 0.3092 0.8381 0.2368 0.142 Uiso 1 1 calc R . . H7BC H 0.3860 0.8209 0.2192 0.142 Uiso 1 1 calc R . . C1C C 0.0856(3) 0.9245(4) -0.1173(2) 0.0645(14) Uani 1 1 d . . . H1CA H 0.1062 0.9206 -0.1576 0.077 Uiso 1 1 calc R . . H1CB H 0.0431 0.9647 -0.1215 0.077 Uiso 1 1 calc R . . C2C C 0.0695(2) 0.8081(4) -0.0958(3) 0.0633(14) Uani 1 1 d . . . H2CA H 0.0421 0.8111 -0.0589 0.076 Uiso 1 1 calc R . . H2CB H 0.0432 0.7704 -0.1273 0.076 Uiso 1 1 calc R . . C3C C 0.1537(3) 0.6769(4) -0.1216(2) 0.0520(12) Uani 1 1 d . . . H3CA H 0.1285 0.6595 -0.1567 0.062 Uiso 1 1 calc R . . C4C C 0.2179(2) 0.6252(3) -0.1079(2) 0.0482(11) Uani 1 1 d . . . C5C C 0.2646(3) 0.5623(4) -0.1400(2) 0.0572(13) Uani 1 1 d . . . H5CA H 0.2600 0.5358 -0.1799 0.069 Uiso 1 1 calc R . . C6C C 0.3188(3) 0.5474(4) -0.1008(2) 0.0583(12) Uani 1 1 d . . . C7C C 0.3846(3) 0.4891(5) -0.1089(3) 0.0806(17) Uani 1 1 d . . . H7CA H 0.4218 0.5388 -0.1019 0.121 Uiso 1 1 calc R . . H7CB H 0.3870 0.4608 -0.1499 0.121 Uiso 1 1 calc R . . H7CC H 0.3876 0.4298 -0.0801 0.121 Uiso 1 1 calc R . . C1D C 0.4182(3) 0.1636(4) 0.1851(2) 0.0620(13) Uani 1 1 d . . . H1DA H 0.4097 0.0976 0.1615 0.074 Uiso 1 1 calc R . . H1DB H 0.4574 0.1499 0.2116 0.074 Uiso 1 1 calc R . . C2D C 0.4362(2) 0.2557(4) 0.1407(2) 0.0559(12) Uani 1 1 d . . . H2DA H 0.4536 0.3178 0.1637 0.067 Uiso 1 1 calc R . . H2DB H 0.4721 0.2311 0.1135 0.067 Uiso 1 1 calc R . . C3D C 0.3705(2) 0.2557(3) 0.0487(2) 0.0470(11) Uani 1 1 d . . . H3DA H 0.4028 0.2100 0.0309 0.056 Uiso 1 1 calc R . . C4D C 0.3117(2) 0.2913(3) 0.01597(19) 0.0448(10) Uani 1 1 d . . . C5D C 0.2803(3) 0.2719(4) -0.0405(2) 0.0557(12) Uani 1 1 d . . . H5DA H 0.2963 0.2276 -0.0719 0.067 Uiso 1 1 calc R . . C6D C 0.2213(3) 0.3309(4) -0.0403(2) 0.0549(12) Uani 1 1 d . . . C7D C 0.1654(3) 0.3406(4) -0.0873(2) 0.0761(16) Uani 1 1 d . . . H7DA H 0.1386 0.4046 -0.0791 0.114 Uiso 1 1 calc R . . H7DB H 0.1366 0.2770 -0.0856 0.114 Uiso 1 1 calc R . . H7DC H 0.1850 0.3463 -0.1274 0.114 Uiso 1 1 calc R . . C1E C 0.2990(3) 0.1206(4) 0.2140(2) 0.0626(13) Uani 1 1 d . . . H1EA H 0.2704 0.1292 0.2498 0.075 Uiso 1 1 calc R . . H1EB H 0.3117 0.0441 0.2114 0.075 Uiso 1 1 calc R . . C2E C 0.2573(3) 0.1496(3) 0.1577(2) 0.0551(12) Uani 1 1 d . . . H2EA H 0.2828 0.1323 0.1211 0.066 Uiso 1 1 calc R . . H2EB H 0.2153 0.1074 0.1570 0.066 Uiso 1 1 calc R . . C3E C 0.1837(2) 0.2978(4) 0.1804(2) 0.0514(11) Uani 1 1 d . . . H3EA H 0.1507 0.2479 0.1929 0.062 Uiso 1 1 calc R . . C4E C 0.1730(2) 0.4123(4) 0.18429(19) 0.0465(11) Uani 1 1 d . . . C5E C 0.1271(2) 0.4821(4) 0.2128(2) 0.0563(12) Uani 1 1 d . . . H5EA H 0.0874 0.4637 0.2337 0.068 Uiso 1 1 calc R . . C6E C 0.1536(3) 0.5848(4) 0.2031(2) 0.0554(12) Uani 1 1 d . . . C7E C 0.1279(3) 0.6940(4) 0.2230(2) 0.0790(17) Uani 1 1 d . . . H7EA H 0.1304 0.7444 0.1894 0.118 Uiso 1 1 calc R . . H7EB H 0.1554 0.7203 0.2566 0.118 Uiso 1 1 calc R . . H7EC H 0.0812 0.6874 0.2359 0.118 Uiso 1 1 calc R . . C1F C 0.3670(3) 0.2549(4) 0.2752(2) 0.0653(14) Uani 1 1 d . . . H1FA H 0.4150 0.2725 0.2808 0.078 Uiso 1 1 calc R . . H1FB H 0.3522 0.2156 0.3114 0.078 Uiso 1 1 calc R . . C2F C 0.3267(3) 0.3610(4) 0.27042(19) 0.0544(12) Uani 1 1 d . . . H2FA H 0.2781 0.3452 0.2712 0.065 Uiso 1 1 calc R . . H2FB H 0.3376 0.4074 0.3053 0.065 Uiso 1 1 calc R . . C3F C 0.3878(2) 0.4949(4) 0.2147(2) 0.0497(11) Uani 1 1 d . . . H3FA H 0.4097 0.5162 0.2509 0.060 Uiso 1 1 calc R . . C4F C 0.4019(2) 0.5464(3) 0.1572(2) 0.0458(10) Uani 1 1 d . . . C5F C 0.4485(2) 0.6204(4) 0.1342(2) 0.0560(12) Uani 1 1 d . . . H5FA H 0.4829 0.6572 0.1555 0.067 Uiso 1 1 calc R . . C6F C 0.4326(2) 0.6276(4) 0.0729(2) 0.0547(12) Uani 1 1 d . . . C7F C 0.4649(3) 0.6952(5) 0.0239(3) 0.0788(17) Uani 1 1 d . . . H7FA H 0.4302 0.7347 0.0018 0.118 Uiso 1 1 calc R . . H7FB H 0.4890 0.6483 -0.0040 0.118 Uiso 1 1 calc R . . H7FC H 0.4965 0.7459 0.0423 0.118 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0437(3) 0.0331(3) 0.0407(3) 0.0019(3) 0.0081(3) -0.0050(3) Fe2 0.0456(3) 0.0332(3) 0.0378(3) -0.0004(3) 0.0083(3) 0.0004(3) Cl1 0.0493(7) 0.0747(8) 0.0561(7) 0.0068(6) 0.0066(6) 0.0013(6) Cl2 0.0691(9) 0.0717(9) 0.0673(9) 0.0067(7) 0.0077(7) -0.0058(7) O11 0.079(3) 0.087(3) 0.108(3) 0.033(2) 0.033(2) -0.004(2) O12 0.074(3) 0.087(3) 0.098(3) 0.020(2) -0.002(2) 0.010(2) O13 0.078(3) 0.123(3) 0.058(2) -0.003(2) -0.012(2) -0.009(2) O14 0.069(2) 0.110(3) 0.067(2) -0.023(2) 0.0048(19) 0.007(2) O21A 0.34(4) 0.20(3) 0.076(13) -0.058(14) -0.021(15) 0.04(3) O22A 0.133(18) 0.35(4) 0.127(16) 0.127(19) -0.106(14) -0.15(2) O23A 0.073(11) 0.27(3) 0.156(16) 0.165(18) 0.041(9) 0.021(13) O24A 0.25(2) 0.065(9) 0.143(19) -0.018(10) 0.024(16) 0.032(11) O21B 0.092(8) 0.072(7) 0.51(3) 0.027(10) 0.078(12) -0.019(6) O22B 0.127(8) 0.235(16) 0.104(9) 0.074(9) -0.050(7) -0.041(9) O23B 0.48(3) 0.36(3) 0.146(14) -0.181(16) 0.015(17) 0.01(2) O24B 0.056(7) 0.199(12) 0.301(19) 0.110(12) 0.022(8) -0.016(6) O1W 0.165(11) 0.107(8) 0.139(10) -0.021(7) 0.001(8) 0.013(8) N1 0.057(2) 0.058(2) 0.061(3) 0.003(2) 0.006(2) -0.010(2) N2 0.070(3) 0.051(2) 0.062(3) -0.003(2) 0.012(2) 0.010(2) N1A 0.070(3) 0.037(2) 0.050(2) 0.0009(17) 0.001(2) 0.0019(19) N2A 0.044(2) 0.0368(19) 0.059(2) 0.0018(17) 0.0031(18) 0.0014(16) N3A 0.050(2) 0.038(2) 0.073(3) -0.0008(19) -0.002(2) -0.0030(18) N1B 0.049(2) 0.055(2) 0.047(2) 0.0117(19) 0.0100(18) 0.0003(19) N2B 0.061(2) 0.0378(19) 0.049(2) 0.0016(17) 0.0138(18) 0.0006(18) N3B 0.093(3) 0.035(2) 0.047(2) -0.0016(18) 0.020(2) 0.003(2) N1C 0.051(2) 0.0360(19) 0.056(2) 0.0124(18) 0.0027(18) -0.0056(17) N2C 0.051(2) 0.050(2) 0.041(2) 0.0016(17) 0.0085(17) -0.0061(18) N3C 0.050(2) 0.059(2) 0.049(2) -0.0010(19) 0.0143(18) -0.001(2) N1D 0.044(2) 0.0394(19) 0.047(2) 0.0018(16) 0.0092(17) 0.0008(16) N2D 0.045(2) 0.0392(19) 0.041(2) -0.0033(16) 0.0051(17) -0.0063(16) N3D 0.053(2) 0.0376(19) 0.057(2) 0.0014(18) -0.0033(19) -0.0069(17) N1E 0.051(2) 0.0349(18) 0.044(2) 0.0017(16) 0.0065(17) -0.0029(17) N2E 0.054(2) 0.0375(19) 0.0372(19) -0.0003(15) 0.0085(17) 0.0023(17) N3E 0.081(3) 0.042(2) 0.036(2) -0.0013(16) 0.0082(19) 0.013(2) N1F 0.052(2) 0.0387(19) 0.041(2) -0.0004(16) 0.0058(17) 0.0047(17) N2F 0.043(2) 0.0434(19) 0.0386(19) 0.0038(16) 0.0039(16) -0.0051(16) N3F 0.049(2) 0.063(2) 0.042(2) 0.0068(19) 0.0058(18) -0.005(2) C1A 0.099(4) 0.045(3) 0.077(4) 0.014(3) 0.014(3) 0.019(3) C2A 0.126(5) 0.038(3) 0.064(3) -0.004(2) 0.014(3) -0.003(3) C3A 0.065(3) 0.053(3) 0.045(3) 0.002(2) 0.005(2) 0.011(2) C4A 0.043(2) 0.048(3) 0.048(3) 0.004(2) 0.004(2) 0.001(2) C5A 0.050(3) 0.065(3) 0.057(3) 0.012(3) 0.006(2) 0.000(2) C6A 0.050(3) 0.055(3) 0.065(3) 0.012(3) -0.011(2) -0.011(2) C7A 0.080(4) 0.063(3) 0.094(4) 0.012(3) -0.012(3) -0.027(3) C1B 0.081(4) 0.050(3) 0.075(4) 0.025(3) 0.001(3) -0.017(3) C2B 0.066(3) 0.085(4) 0.062(3) 0.029(3) 0.015(3) -0.005(3) C3B 0.051(3) 0.048(3) 0.071(3) 0.007(2) 0.021(3) -0.009(2) C4B 0.050(3) 0.041(2) 0.063(3) 0.004(2) 0.010(2) -0.002(2) C5B 0.063(3) 0.052(3) 0.065(3) -0.005(3) -0.001(3) 0.003(3) C6B 0.093(4) 0.040(3) 0.063(3) -0.010(3) 0.002(3) 0.014(3) C7B 0.161(6) 0.066(4) 0.058(4) -0.015(3) -0.013(4) 0.024(4) C1C 0.067(3) 0.055(3) 0.072(3) 0.022(3) -0.010(3) 0.000(3) C2C 0.052(3) 0.048(3) 0.090(4) 0.014(3) -0.004(3) -0.006(2) C3C 0.071(3) 0.045(3) 0.041(3) 0.006(2) -0.004(2) -0.015(2) C4C 0.065(3) 0.037(2) 0.042(2) -0.002(2) 0.004(2) -0.012(2) C5C 0.079(4) 0.049(3) 0.043(3) -0.008(2) 0.015(3) -0.006(3) C6C 0.060(3) 0.056(3) 0.059(3) 0.002(2) 0.018(3) -0.001(2) C7C 0.070(4) 0.084(4) 0.088(4) -0.016(3) 0.026(3) 0.006(3) C1D 0.069(3) 0.049(3) 0.068(3) 0.006(2) 0.006(3) 0.015(3) C2D 0.047(3) 0.057(3) 0.064(3) 0.001(2) 0.008(2) 0.007(2) C3D 0.050(3) 0.037(2) 0.054(3) -0.002(2) 0.018(2) -0.002(2) C4D 0.051(3) 0.040(2) 0.044(3) -0.0070(19) 0.014(2) -0.005(2) C5D 0.070(3) 0.045(3) 0.053(3) -0.006(2) 0.015(2) -0.012(3) C6D 0.066(3) 0.044(3) 0.054(3) -0.001(2) -0.006(3) -0.013(2) C7D 0.090(4) 0.061(3) 0.077(4) 0.003(3) -0.022(3) -0.008(3) C1E 0.085(4) 0.035(2) 0.068(3) 0.010(2) 0.020(3) 0.009(3) C2E 0.071(3) 0.037(2) 0.058(3) -0.001(2) 0.014(3) -0.005(2) C3E 0.054(3) 0.047(3) 0.053(3) 0.004(2) 0.013(2) -0.010(2) C4E 0.048(3) 0.051(3) 0.040(2) 0.003(2) 0.007(2) 0.002(2) C5E 0.056(3) 0.067(3) 0.046(3) -0.001(2) 0.013(2) 0.005(3) C6E 0.077(3) 0.051(3) 0.039(2) 0.000(2) 0.007(2) 0.017(3) C7E 0.122(5) 0.062(3) 0.054(3) -0.002(3) 0.014(3) 0.034(3) C1F 0.089(4) 0.056(3) 0.050(3) 0.012(2) 0.001(3) 0.013(3) C2F 0.079(3) 0.048(3) 0.036(2) 0.000(2) 0.008(2) 0.009(2) C3F 0.056(3) 0.047(3) 0.046(3) -0.006(2) -0.003(2) 0.006(2) C4F 0.044(2) 0.046(2) 0.047(3) -0.005(2) 0.001(2) -0.001(2) C5F 0.047(3) 0.054(3) 0.067(3) -0.009(3) -0.001(2) -0.006(2) C6F 0.042(3) 0.060(3) 0.063(3) 0.003(2) 0.011(2) -0.009(2) C7F 0.068(4) 0.083(4) 0.087(4) 0.008(3) 0.023(3) -0.023(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N2A 2.002(4) . ? Fe1 N2C 2.007(4) . ? Fe1 N2B 2.007(4) . ? Fe1 N1A 2.027(4) . ? Fe1 N1B 2.030(4) . ? Fe1 N1C 2.036(4) . ? Fe2 N2E 1.941(3) . ? Fe2 N2D 1.946(3) . ? Fe2 N2F 1.947(3) . ? Fe2 N1F 1.982(3) . ? Fe2 N1D 1.990(3) . ? Fe2 N1E 1.990(3) . ? Cl1 O13 1.412(4) . ? Cl1 O11 1.422(4) . ? Cl1 O12 1.426(4) . ? Cl1 O14 1.430(4) . ? Cl2 O21A 1.338(3) . ? Cl2 O23B 1.338(3) . ? Cl2 O21B 1.339(3) . ? Cl2 O23A 1.339(3) . ? Cl2 O22A 1.339(3) . ? Cl2 O22B 1.339(3) . ? Cl2 O24B 1.340(3) . ? Cl2 O24A 1.340(3) . ? O1W H1W1 0.821(10) . ? O1W H1W2 0.821(10) . ? N1 C1B 1.416(6) . ? N1 C1C 1.418(6) . ? N1 C1A 1.429(6) . ? N2 C1D 1.434(6) . ? N2 C1E 1.434(6) . ? N2 C1F 1.437(6) . ? N1A C3A 1.291(6) . ? N1A C2A 1.471(5) . ? N2A N3A 1.335(5) . ? N2A C4A 1.337(5) . ? N3A C6A 1.340(6) . ? N3A H3AB 0.8600 . ? N1B C3B 1.264(6) . ? N1B C2B 1.477(6) . ? N2B N3B 1.330(5) . ? N2B C4B 1.345(5) . ? N3B C6B 1.349(6) . ? N3B H3BB 0.8600 . ? N1C C3C 1.278(5) . ? N1C C2C 1.467(6) . ? N2C N3C 1.338(5) . ? N2C C4C 1.348(5) . ? N3C C6C 1.357(6) . ? N1D C3D 1.284(5) . ? N1D C2D 1.460(5) . ? N2D N3D 1.345(5) . ? N2D C4D 1.355(5) . ? N3D C6D 1.358(6) . ? N1E C3E 1.277(5) . ? N1E C2E 1.474(5) . ? N2E N3E 1.340(5) . ? N2E C4E 1.353(5) . ? N3E C6E 1.347(6) . ? N1F C3F 1.285(5) . ? N1F C2F 1.458(5) . ? N2F N3F 1.338(4) . ? N2F C4F 1.350(5) . ? N3F C6F 1.333(5) . ? N3F H3FB 0.8600 . ? C1A C2A 1.524(7) . ? C1A H1AA 0.9700 . ? C1A H1AB 0.9700 . ? C2A H2AA 0.9700 . ? C2A H2AB 0.9700 . ? C3A C4A 1.438(6) . ? C3A H3AA 0.9300 . ? C4A C5A 1.393(6) . ? C5A C6A 1.357(6) . ? C5A H5AA 0.9300 . ? C6A C7A 1.498(6) . ? C7A H7AA 0.9600 . ? C7A H7AB 0.9600 . ? C7A H7AC 0.9600 . ? C1B C2B 1.515(7) . ? C1B H1BA 0.9700 . ? C1B H1BB 0.9700 . ? C2B H2BA 0.9700 . ? C2B H2BB 0.9700 . ? C3B C4B 1.425(6) . ? C3B H3BA 0.9300 . ? C4B C5B 1.381(6) . ? C5B C6B 1.365(7) . ? C5B H5BA 0.9300 . ? C6B C7B 1.497(7) . ? C7B H7BA 0.9600 . ? C7B H7BB 0.9600 . ? C7B H7BC 0.9600 . ? C1C C2C 1.533(6) . ? C1C H1CA 0.9700 . ? C1C H1CB 0.9700 . ? C2C H2CA 0.9700 . ? C2C H2CB 0.9700 . ? C3C C4C 1.434(6) . ? C3C H3CA 0.9300 . ? C4C C5C 1.390(6) . ? C5C C6C 1.367(7) . ? C5C H5CA 0.9300 . ? C6C C7C 1.483(7) . ? C7C H7CA 0.9600 . ? C7C H7CB 0.9600 . ? C7C H7CC 0.9600 . ? C1D C2D 1.529(6) . ? C1D H1DA 0.9700 . ? C1D H1DB 0.9700 . ? C2D H2DA 0.9700 . ? C2D H2DB 0.9700 . ? C3D C4D 1.415(6) . ? C3D H3DA 0.9300 . ? C4D C5D 1.390(6) . ? C5D C6D 1.361(6) . ? C5D H5DA 0.9300 . ? C6D C7D 1.496(6) . ? C7D H7DA 0.9600 . ? C7D H7DB 0.9600 . ? C7D H7DC 0.9600 . ? C1E C2E 1.508(6) . ? C1E H1EA 0.9700 . ? C1E H1EB 0.9700 . ? C2E H2EA 0.9700 . ? C2E H2EB 0.9700 . ? C3E C4E 1.419(6) . ? C3E H3EA 0.9300 . ? C4E C5E 1.391(6) . ? C5E C6E 1.376(6) . ? C5E H5EA 0.9300 . ? C6E C7E 1.493(6) . ? C7E H7EA 0.9600 . ? C7E H7EB 0.9600 . ? C7E H7EC 0.9600 . ? C1F C2F 1.522(6) . ? C1F H1FA 0.9700 . ? C1F H1FB 0.9700 . ? C2F H2FA 0.9700 . ? C2F H2FB 0.9700 . ? C3F C4F 1.432(6) . ? C3F H3FA 0.9300 . ? C4F C5F 1.383(6) . ? C5F C6F 1.370(6) . ? C5F H5FA 0.9300 . ? C6F C7F 1.497(6) . ? C7F H7FA 0.9600 . ? C7F H7FB 0.9600 . ? C7F H7FC 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2A Fe1 N2C 94.23(14) . . ? N2A Fe1 N2B 96.98(14) . . ? N2C Fe1 N2B 95.73(14) . . ? N2A Fe1 N1A 79.01(15) . . ? N2C Fe1 N1A 171.82(15) . . ? N2B Fe1 N1A 89.70(14) . . ? N2A Fe1 N1B 174.02(15) . . ? N2C Fe1 N1B 89.90(14) . . ? N2B Fe1 N1B 78.27(15) . . ? N1A Fe1 N1B 97.19(15) . . ? N2A Fe1 N1C 89.47(14) . . ? N2C Fe1 N1C 79.16(15) . . ? N2B Fe1 N1C 172.08(15) . . ? N1A Fe1 N1C 96.05(15) . . ? N1B Fe1 N1C 95.56(14) . . ? N2E Fe2 N2D 97.77(14) . . ? N2E Fe2 N2F 97.19(14) . . ? N2D Fe2 N2F 94.89(14) . . ? N2E Fe2 N1F 87.04(14) . . ? N2D Fe2 N1F 173.57(14) . . ? N2F Fe2 N1F 80.22(14) . . ? N2E Fe2 N1D 174.66(14) . . ? N2D Fe2 N1D 80.39(15) . . ? N2F Fe2 N1D 87.98(14) . . ? N1F Fe2 N1D 95.19(14) . . ? N2E Fe2 N1E 79.87(14) . . ? N2D Fe2 N1E 88.71(14) . . ? N2F Fe2 N1E 175.65(14) . . ? N1F Fe2 N1E 96.37(14) . . ? N1D Fe2 N1E 95.04(14) . . ? O13 Cl1 O11 110.6(2) . . ? O13 Cl1 O12 109.9(3) . . ? O11 Cl1 O12 108.5(2) . . ? O13 Cl1 O14 109.6(2) . . ? O11 Cl1 O14 109.9(3) . . ? O12 Cl1 O14 108.3(2) . . ? O21A Cl2 O23B 161.1(6) . . ? O21A Cl2 O21B 81.4(8) . . ? O23B Cl2 O21B 109.53(9) . . ? O21A Cl2 O23A 109.53(9) . . ? O23B Cl2 O23A 84.8(7) . . ? O21B Cl2 O23A 30.1(7) . . ? O21A Cl2 O22A 109.52(9) . . ? O23B Cl2 O22A 75.5(8) . . ? O21B Cl2 O22A 131.2(7) . . ? O23A Cl2 O22A 109.45(9) . . ? O21A Cl2 O22B 51.6(5) . . ? O23B Cl2 O22B 109.50(9) . . ? O21B Cl2 O22B 109.46(9) . . ? O23A Cl2 O22B 136.2(7) . . ? O22A Cl2 O22B 114.2(7) . . ? O21A Cl2 O24B 79.8(7) . . ? O23B Cl2 O24B 109.48(9) . . ? O21B Cl2 O24B 109.45(9) . . ? O23A Cl2 O24B 103.6(7) . . ? O22A Cl2 O24B 35.2(8) . . ? O22B Cl2 O24B 109.40(9) . . ? O21A Cl2 O24A 109.48(9) . . ? O23B Cl2 O24A 52.7(6) . . ? O21B Cl2 O24A 111.0(8) . . ? O23A Cl2 O24A 109.43(9) . . ? O22A Cl2 O24A 109.42(9) . . ? O22B Cl2 O24A 59.3(6) . . ? O24B Cl2 O24A 139.4(8) . . ? H1W1 O1W H1W2 104.5(18) . . ? C1B N1 C1C 118.9(4) . . ? C1B N1 C1A 119.1(4) . . ? C1C N1 C1A 119.3(4) . . ? C1D N2 C1E 119.4(4) . . ? C1D N2 C1F 119.3(4) . . ? C1E N2 C1F 120.5(4) . . ? C3A N1A C2A 119.4(4) . . ? C3A N1A Fe1 115.1(3) . . ? C2A N1A Fe1 125.5(3) . . ? N3A N2A C4A 106.4(4) . . ? N3A N2A Fe1 137.6(3) . . ? C4A N2A Fe1 114.9(3) . . ? N2A N3A C6A 110.3(4) . . ? N2A N3A H3AB 124.9 . . ? C6A N3A H3AB 124.9 . . ? C3B N1B C2B 118.9(4) . . ? C3B N1B Fe1 115.8(3) . . ? C2B N1B Fe1 125.3(3) . . ? N3B N2B C4B 106.6(4) . . ? N3B N2B Fe1 137.4(3) . . ? C4B N2B Fe1 114.7(3) . . ? N2B N3B C6B 110.5(4) . . ? N2B N3B H3BB 124.7 . . ? C6B N3B H3BB 124.7 . . ? C3C N1C C2C 119.4(4) . . ? C3C N1C Fe1 115.0(3) . . ? C2C N1C Fe1 125.6(3) . . ? N3C N2C C4C 107.5(4) . . ? N3C N2C Fe1 136.5(3) . . ? C4C N2C Fe1 113.9(3) . . ? N2C N3C C6C 109.5(4) . . ? C3D N1D C2D 119.4(4) . . ? C3D N1D Fe2 114.5(3) . . ? C2D N1D Fe2 126.1(3) . . ? N3D N2D C4D 108.9(3) . . ? N3D N2D Fe2 136.1(3) . . ? C4D N2D Fe2 114.5(3) . . ? N2D N3D C6D 107.7(4) . . ? C3E N1E C2E 118.8(4) . . ? C3E N1E Fe2 115.1(3) . . ? C2E N1E Fe2 126.1(3) . . ? N3E N2E C4E 107.9(3) . . ? N3E N2E Fe2 135.0(3) . . ? C4E N2E Fe2 115.1(3) . . ? N2E N3E C6E 108.5(4) . . ? C3F N1F C2F 119.4(4) . . ? C3F N1F Fe2 114.9(3) . . ? C2F N1F Fe2 125.7(3) . . ? N3F N2F C4F 107.3(3) . . ? N3F N2F Fe2 136.3(3) . . ? C4F N2F Fe2 115.2(3) . . ? C6F N3F N2F 109.1(4) . . ? C6F N3F H3FB 125.5 . . ? N2F N3F H3FB 125.5 . . ? N1 C1A C2A 113.8(4) . . ? N1 C1A H1AA 108.8 . . ? C2A C1A H1AA 108.8 . . ? N1 C1A H1AB 108.8 . . ? C2A C1A H1AB 108.8 . . ? H1AA C1A H1AB 107.7 . . ? N1A C2A C1A 108.8(4) . . ? N1A C2A H2AA 109.9 . . ? C1A C2A H2AA 109.9 . . ? N1A C2A H2AB 109.9 . . ? C1A C2A H2AB 109.9 . . ? H2AA C2A H2AB 108.3 . . ? N1A C3A C4A 116.1(4) . . ? N1A C3A H3AA 121.9 . . ? C4A C3A H3AA 121.9 . . ? N2A C4A C5A 110.0(4) . . ? N2A C4A C3A 114.3(4) . . ? C5A C4A C3A 135.6(5) . . ? C6A C5A C4A 104.7(4) . . ? C6A C5A H5AA 127.7 . . ? C4A C5A H5AA 127.7 . . ? N3A C6A C5A 108.6(4) . . ? N3A C6A C7A 121.1(5) . . ? C5A C6A C7A 130.3(5) . . ? C6A C7A H7AA 109.5 . . ? C6A C7A H7AB 109.5 . . ? H7AA C7A H7AB 109.5 . . ? C6A C7A H7AC 109.5 . . ? H7AA C7A H7AC 109.5 . . ? H7AB C7A H7AC 109.5 . . ? N1 C1B C2B 113.5(4) . . ? N1 C1B H1BA 108.9 . . ? C2B C1B H1BA 108.9 . . ? N1 C1B H1BB 108.9 . . ? C2B C1B H1BB 108.9 . . ? H1BA C1B H1BB 107.7 . . ? N1B C2B C1B 109.3(4) . . ? N1B C2B H2BA 109.8 . . ? C1B C2B H2BA 109.8 . . ? N1B C2B H2BB 109.8 . . ? C1B C2B H2BB 109.8 . . ? H2BA C2B H2BB 108.3 . . ? N1B C3B C4B 116.7(4) . . ? N1B C3B H3BA 121.6 . . ? C4B C3B H3BA 121.6 . . ? N2B C4B C5B 109.7(4) . . ? N2B C4B C3B 114.2(4) . . ? C5B C4B C3B 136.0(5) . . ? C6B C5B C4B 105.6(5) . . ? C6B C5B H5BA 127.2 . . ? C4B C5B H5BA 127.2 . . ? N3B C6B C5B 107.6(5) . . ? N3B C6B C7B 121.2(5) . . ? C5B C6B C7B 131.2(5) . . ? C6B C7B H7BA 109.5 . . ? C6B C7B H7BB 109.5 . . ? H7BA C7B H7BB 109.5 . . ? C6B C7B H7BC 109.5 . . ? H7BA C7B H7BC 109.5 . . ? H7BB C7B H7BC 109.5 . . ? N1 C1C C2C 114.3(4) . . ? N1 C1C H1CA 108.7 . . ? C2C C1C H1CA 108.7 . . ? N1 C1C H1CB 108.7 . . ? C2C C1C H1CB 108.7 . . ? H1CA C1C H1CB 107.6 . . ? N1C C2C C1C 110.3(4) . . ? N1C C2C H2CA 109.6 . . ? C1C C2C H2CA 109.6 . . ? N1C C2C H2CB 109.6 . . ? C1C C2C H2CB 109.6 . . ? H2CA C2C H2CB 108.1 . . ? N1C C3C C4C 116.4(4) . . ? N1C C3C H3CA 121.8 . . ? C4C C3C H3CA 121.8 . . ? N2C C4C C5C 109.2(4) . . ? N2C C4C C3C 114.8(4) . . ? C5C C4C C3C 135.8(4) . . ? C6C C5C C4C 105.6(4) . . ? C6C C5C H5CA 127.2 . . ? C4C C5C H5CA 127.2 . . ? N3C C6C C5C 108.2(4) . . ? N3C C6C C7C 120.6(5) . . ? C5C C6C C7C 131.2(5) . . ? C6C C7C H7CA 109.5 . . ? C6C C7C H7CB 109.5 . . ? H7CA C7C H7CB 109.5 . . ? C6C C7C H7CC 109.5 . . ? H7CA C7C H7CC 109.5 . . ? H7CB C7C H7CC 109.5 . . ? N2 C1D C2D 115.1(4) . . ? N2 C1D H1DA 108.5 . . ? C2D C1D H1DA 108.5 . . ? N2 C1D H1DB 108.5 . . ? C2D C1D H1DB 108.5 . . ? H1DA C1D H1DB 107.5 . . ? N1D C2D C1D 111.6(4) . . ? N1D C2D H2DA 109.3 . . ? C1D C2D H2DA 109.3 . . ? N1D C2D H2DB 109.3 . . ? C1D C2D H2DB 109.3 . . ? H2DA C2D H2DB 108.0 . . ? N1D C3D C4D 116.5(4) . . ? N1D C3D H3DA 121.7 . . ? C4D C3D H3DA 121.7 . . ? N2D C4D C5D 108.0(4) . . ? N2D C4D C3D 114.0(4) . . ? C5D C4D C3D 138.0(4) . . ? C6D C5D C4D 105.9(4) . . ? C6D C5D H5DA 127.0 . . ? C4D C5D H5DA 127.0 . . ? N3D C6D C5D 109.5(4) . . ? N3D C6D C7D 119.6(5) . . ? C5D C6D C7D 130.9(5) . . ? C6D C7D H7DA 109.5 . . ? C6D C7D H7DB 109.5 . . ? H7DA C7D H7DB 109.5 . . ? C6D C7D H7DC 109.5 . . ? H7DA C7D H7DC 109.5 . . ? H7DB C7D H7DC 109.5 . . ? N2 C1E C2E 115.1(4) . . ? N2 C1E H1EA 108.5 . . ? C2E C1E H1EA 108.5 . . ? N2 C1E H1EB 108.5 . . ? C2E C1E H1EB 108.5 . . ? H1EA C1E H1EB 107.5 . . ? N1E C2E C1E 109.4(4) . . ? N1E C2E H2EA 109.8 . . ? C1E C2E H2EA 109.8 . . ? N1E C2E H2EB 109.8 . . ? C1E C2E H2EB 109.8 . . ? H2EA C2E H2EB 108.2 . . ? N1E C3E C4E 116.1(4) . . ? N1E C3E H3EA 121.9 . . ? C4E C3E H3EA 121.9 . . ? N2E C4E C5E 109.5(4) . . ? N2E C4E C3E 113.4(4) . . ? C5E C4E C3E 136.8(4) . . ? C6E C5E C4E 104.2(4) . . ? C6E C5E H5EA 127.9 . . ? C4E C5E H5EA 127.9 . . ? N3E C6E C5E 109.9(4) . . ? N3E C6E C7E 120.1(5) . . ? C5E C6E C7E 130.0(5) . . ? C6E C7E H7EA 109.5 . . ? C6E C7E H7EB 109.5 . . ? H7EA C7E H7EB 109.5 . . ? C6E C7E H7EC 109.5 . . ? H7EA C7E H7EC 109.5 . . ? H7EB C7E H7EC 109.5 . . ? N2 C1F C2F 114.4(4) . . ? N2 C1F H1FA 108.7 . . ? C2F C1F H1FA 108.7 . . ? N2 C1F H1FB 108.7 . . ? C2F C1F H1FB 108.7 . . ? H1FA C1F H1FB 107.6 . . ? N1F C2F C1F 110.2(4) . . ? N1F C2F H2FA 109.6 . . ? C1F C2F H2FA 109.6 . . ? N1F C2F H2FB 109.6 . . ? C1F C2F H2FB 109.6 . . ? H2FA C2F H2FB 108.1 . . ? N1F C3F C4F 116.3(4) . . ? N1F C3F H3FA 121.9 . . ? C4F C3F H3FA 121.9 . . ? N2F C4F C5F 109.5(4) . . ? N2F C4F C3F 112.9(4) . . ? C5F C4F C3F 137.5(4) . . ? C6F C5F C4F 104.4(4) . . ? C6F C5F H5FA 127.8 . . ? C4F C5F H5FA 127.8 . . ? N3F C6F C5F 109.6(4) . . ? N3F C6F C7F 120.8(4) . . ? C5F C6F C7F 129.5(4) . . ? C6F C7F H7FA 109.5 . . ? C6F C7F H7FB 109.5 . . ? H7FA C7F H7FB 109.5 . . ? C6F C7F H7FC 109.5 . . ? H7FA C7F H7FC 109.5 . . ? H7FB C7F H7FC 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2A Fe1 N1A C3A -1.0(3) . . . . ? N2C Fe1 N1A C3A 33.5(12) . . . . ? N2B Fe1 N1A C3A -98.2(3) . . . . ? N1B Fe1 N1A C3A -176.3(3) . . . . ? N1C Fe1 N1A C3A 87.2(3) . . . . ? N2A Fe1 N1A C2A 176.9(4) . . . . ? N2C Fe1 N1A C2A -148.6(9) . . . . ? N2B Fe1 N1A C2A 79.7(4) . . . . ? N1B Fe1 N1A C2A 1.6(4) . . . . ? N1C Fe1 N1A C2A -94.9(4) . . . . ? N2C Fe1 N2A N3A -4.5(4) . . . . ? N2B Fe1 N2A N3A -100.8(4) . . . . ? N1A Fe1 N2A N3A 170.9(4) . . . . ? N1B Fe1 N2A N3A -138.0(13) . . . . ? N1C Fe1 N2A N3A 74.6(4) . . . . ? N2C Fe1 N2A C4A -170.4(3) . . . . ? N2B Fe1 N2A C4A 93.3(3) . . . . ? N1A Fe1 N2A C4A 5.0(3) . . . . ? N1B Fe1 N2A C4A 56.0(15) . . . . ? N1C Fe1 N2A C4A -91.3(3) . . . . ? C4A N2A N3A C6A 0.0(5) . . . . ? Fe1 N2A N3A C6A -166.7(3) . . . . ? N2A Fe1 N1B C3B 37.5(16) . . . . ? N2C Fe1 N1B C3B -96.3(4) . . . . ? N2B Fe1 N1B C3B -0.4(3) . . . . ? N1A Fe1 N1B C3B 87.8(4) . . . . ? N1C Fe1 N1B C3B -175.3(3) . . . . ? N2A Fe1 N1B C2B -141.3(13) . . . . ? N2C Fe1 N1B C2B 85.0(4) . . . . ? N2B Fe1 N1B C2B -179.1(4) . . . . ? N1A Fe1 N1B C2B -90.9(4) . . . . ? N1C Fe1 N1B C2B 5.9(4) . . . . ? N2A Fe1 N2B N3B -8.0(4) . . . . ? N2C Fe1 N2B N3B -103.0(4) . . . . ? N1A Fe1 N2B N3B 70.9(4) . . . . ? N1B Fe1 N2B N3B 168.3(4) . . . . ? N1C Fe1 N2B N3B -152.4(9) . . . . ? N2A Fe1 N2B C4B -172.5(3) . . . . ? N2C Fe1 N2B C4B 92.5(3) . . . . ? N1A Fe1 N2B C4B -93.7(3) . . . . ? N1B Fe1 N2B C4B 3.8(3) . . . . ? N1C Fe1 N2B C4B 43.1(11) . . . . ? C4B N2B N3B C6B -0.4(5) . . . . ? Fe1 N2B N3B C6B -165.7(3) . . . . ? N2A Fe1 N1C C3C -95.2(3) . . . . ? N2C Fe1 N1C C3C -0.8(3) . . . . ? N2B Fe1 N1C C3C 49.4(11) . . . . ? N1A Fe1 N1C C3C -174.1(3) . . . . ? N1B Fe1 N1C C3C 88.0(3) . . . . ? N2A Fe1 N1C C2C 83.7(3) . . . . ? N2C Fe1 N1C C2C 178.1(3) . . . . ? N2B Fe1 N1C C2C -131.6(10) . . . . ? N1A Fe1 N1C C2C 4.8(3) . . . . ? N1B Fe1 N1C C2C -93.0(3) . . . . ? N2A Fe1 N2C N3C -104.6(4) . . . . ? N2B Fe1 N2C N3C -7.2(4) . . . . ? N1A Fe1 N2C N3C -138.6(9) . . . . ? N1B Fe1 N2C N3C 71.0(4) . . . . ? N1C Fe1 N2C N3C 166.7(4) . . . . ? N2A Fe1 N2C C4C 94.4(3) . . . . ? N2B Fe1 N2C C4C -168.1(3) . . . . ? N1A Fe1 N2C C4C 60.4(11) . . . . ? N1B Fe1 N2C C4C -89.9(3) . . . . ? N1C Fe1 N2C C4C 5.7(3) . . . . ? C4C N2C N3C C6C 0.1(5) . . . . ? Fe1 N2C N3C C6C -161.7(3) . . . . ? N2E Fe2 N1D C3D 69.0(16) . . . . ? N2D Fe2 N1D C3D -1.2(3) . . . . ? N2F Fe2 N1D C3D -96.5(3) . . . . ? N1F Fe2 N1D C3D -176.5(3) . . . . ? N1E Fe2 N1D C3D 86.6(3) . . . . ? N2E Fe2 N1D C2D -111.2(15) . . . . ? N2D Fe2 N1D C2D 178.5(3) . . . . ? N2F Fe2 N1D C2D 83.2(3) . . . . ? N1F Fe2 N1D C2D 3.2(3) . . . . ? N1E Fe2 N1D C2D -93.6(3) . . . . ? N2E Fe2 N2D N3D -1.8(4) . . . . ? N2F Fe2 N2D N3D -99.7(4) . . . . ? N1F Fe2 N2D N3D -139.9(11) . . . . ? N1D Fe2 N2D N3D 173.1(4) . . . . ? N1E Fe2 N2D N3D 77.8(4) . . . . ? N2E Fe2 N2D C4D -172.1(3) . . . . ? N2F Fe2 N2D C4D 90.0(3) . . . . ? N1F Fe2 N2D C4D 49.8(14) . . . . ? N1D Fe2 N2D C4D 2.9(3) . . . . ? N1E Fe2 N2D C4D -92.5(3) . . . . ? C4D N2D N3D C6D -0.8(4) . . . . ? Fe2 N2D N3D C6D -171.4(3) . . . . ? N2E Fe2 N1E C3E -1.1(3) . . . . ? N2D Fe2 N1E C3E -99.2(3) . . . . ? N2F Fe2 N1E C3E 47(2) . . . . ? N1F Fe2 N1E C3E 84.8(3) . . . . ? N1D Fe2 N1E C3E -179.4(3) . . . . ? N2E Fe2 N1E C2E -178.9(4) . . . . ? N2D Fe2 N1E C2E 83.0(3) . . . . ? N2F Fe2 N1E C2E -131.1(18) . . . . ? N1F Fe2 N1E C2E -93.1(3) . . . . ? N1D Fe2 N1E C2E 2.7(4) . . . . ? N2D Fe2 N2E N3E -106.6(4) . . . . ? N2F Fe2 N2E N3E -10.6(4) . . . . ? N1F Fe2 N2E N3E 69.1(4) . . . . ? N1D Fe2 N2E N3E -176.0(14) . . . . ? N1E Fe2 N2E N3E 166.2(4) . . . . ? N2D Fe2 N2E C4E 91.7(3) . . . . ? N2F Fe2 N2E C4E -172.3(3) . . . . ? N1F Fe2 N2E C4E -92.6(3) . . . . ? N1D Fe2 N2E C4E 22.2(17) . . . . ? N1E Fe2 N2E C4E 4.4(3) . . . . ? C4E N2E N3E C6E -1.0(5) . . . . ? Fe2 N2E N3E C6E -163.7(3) . . . . ? N2E Fe2 N1F C3F -100.5(3) . . . . ? N2D Fe2 N1F C3F 38.0(14) . . . . ? N2F Fe2 N1F C3F -2.7(3) . . . . ? N1D Fe2 N1F C3F 84.3(3) . . . . ? N1E Fe2 N1F C3F 180.0(3) . . . . ? N2E Fe2 N1F C2F 78.9(3) . . . . ? N2D Fe2 N1F C2F -142.6(12) . . . . ? N2F Fe2 N1F C2F 176.7(3) . . . . ? N1D Fe2 N1F C2F -96.3(3) . . . . ? N1E Fe2 N1F C2F -0.6(3) . . . . ? N2E Fe2 N2F N3F -102.7(4) . . . . ? N2D Fe2 N2F N3F -4.2(4) . . . . ? N1F Fe2 N2F N3F 171.6(4) . . . . ? N1D Fe2 N2F N3F 76.0(4) . . . . ? N1E Fe2 N2F N3F -150.0(17) . . . . ? N2E Fe2 N2F C4F 91.8(3) . . . . ? N2D Fe2 N2F C4F -169.7(3) . . . . ? N1F Fe2 N2F C4F 6.1(3) . . . . ? N1D Fe2 N2F C4F -89.5(3) . . . . ? N1E Fe2 N2F C4F 45(2) . . . . ? C4F N2F N3F C6F -0.2(5) . . . . ? Fe2 N2F N3F C6F -166.5(3) . . . . ? C1B N1 C1A C2A -78.9(6) . . . . ? C1C N1 C1A C2A 119.9(5) . . . . ? C3A N1A C2A C1A -101.5(5) . . . . ? Fe1 N1A C2A C1A 80.7(5) . . . . ? N1 C1A C2A N1A -54.1(6) . . . . ? C2A N1A C3A C4A 179.1(4) . . . . ? Fe1 N1A C3A C4A -2.8(5) . . . . ? N3A N2A C4A C5A 0.2(5) . . . . ? Fe1 N2A C4A C5A 170.3(3) . . . . ? N3A N2A C4A C3A -178.0(4) . . . . ? Fe1 N2A C4A C3A -7.8(5) . . . . ? N1A C3A C4A N2A 7.1(6) . . . . ? N1A C3A C4A C5A -170.4(5) . . . . ? N2A C4A C5A C6A -0.3(5) . . . . ? C3A C4A C5A C6A 177.3(5) . . . . ? N2A N3A C6A C5A -0.2(5) . . . . ? N2A N3A C6A C7A 179.4(4) . . . . ? C4A C5A C6A N3A 0.2(5) . . . . ? C4A C5A C6A C7A -179.3(5) . . . . ? C1C N1 C1B C2B -77.1(6) . . . . ? C1A N1 C1B C2B 121.6(5) . . . . ? C3B N1B C2B C1B -99.2(5) . . . . ? Fe1 N1B C2B C1B 79.5(5) . . . . ? N1 C1B C2B N1B -56.3(6) . . . . ? C2B N1B C3B C4B 175.9(4) . . . . ? Fe1 N1B C3B C4B -2.9(5) . . . . ? N3B N2B C4B C5B 0.6(5) . . . . ? Fe1 N2B C4B C5B 169.8(3) . . . . ? N3B N2B C4B C3B -175.5(4) . . . . ? Fe1 N2B C4B C3B -6.3(5) . . . . ? N1B C3B C4B N2B 6.2(6) . . . . ? N1B C3B C4B C5B -168.6(5) . . . . ? N2B C4B C5B C6B -0.6(5) . . . . ? C3B C4B C5B C6B 174.2(5) . . . . ? N2B N3B C6B C5B 0.0(5) . . . . ? N2B N3B C6B C7B 178.9(4) . . . . ? C4B C5B C6B N3B 0.4(5) . . . . ? C4B C5B C6B C7B -178.4(5) . . . . ? C1B N1 C1C C2C 119.0(5) . . . . ? C1A N1 C1C C2C -79.8(6) . . . . ? C3C N1C C2C C1C -103.8(5) . . . . ? Fe1 N1C C2C C1C 77.3(5) . . . . ? N1 C1C C2C N1C -52.8(6) . . . . ? C2C N1C C3C C4C 176.9(4) . . . . ? Fe1 N1C C3C C4C -4.0(5) . . . . ? N3C N2C C4C C5C -0.1(5) . . . . ? Fe1 N2C C4C C5C 166.3(3) . . . . ? N3C N2C C4C C3C -175.9(3) . . . . ? Fe1 N2C C4C C3C -9.5(5) . . . . ? N1C C3C C4C N2C 9.0(6) . . . . ? N1C C3C C4C C5C -165.3(5) . . . . ? N2C C4C C5C C6C 0.1(5) . . . . ? C3C C4C C5C C6C 174.6(5) . . . . ? N2C N3C C6C C5C 0.0(5) . . . . ? N2C N3C C6C C7C 179.0(4) . . . . ? C4C C5C C6C N3C 0.0(5) . . . . ? C4C C5C C6C C7C -178.9(5) . . . . ? C1E N2 C1D C2D 112.6(5) . . . . ? C1F N2 C1D C2D -77.6(5) . . . . ? C3D N1D C2D C1D -101.0(5) . . . . ? Fe2 N1D C2D C1D 79.3(4) . . . . ? N2 C1D C2D N1D -51.5(6) . . . . ? C2D N1D C3D C4D 179.6(4) . . . . ? Fe2 N1D C3D C4D -0.6(5) . . . . ? N3D N2D C4D C5D 1.0(4) . . . . ? Fe2 N2D C4D C5D 173.9(3) . . . . ? N3D N2D C4D C3D -176.9(3) . . . . ? Fe2 N2D C4D C3D -4.0(4) . . . . ? N1D C3D C4D N2D 3.0(5) . . . . ? N1D C3D C4D C5D -174.0(5) . . . . ? N2D C4D C5D C6D -0.8(5) . . . . ? C3D C4D C5D C6D 176.3(5) . . . . ? N2D N3D C6D C5D 0.3(5) . . . . ? N2D N3D C6D C7D 179.0(4) . . . . ? C4D C5D C6D N3D 0.3(5) . . . . ? C4D C5D C6D C7D -178.2(5) . . . . ? C1D N2 C1E C2E -74.8(5) . . . . ? C1F N2 C1E C2E 115.4(5) . . . . ? C3E N1E C2E C1E -95.5(5) . . . . ? Fe2 N1E C2E C1E 82.2(4) . . . . ? N2 C1E C2E N1E -54.7(5) . . . . ? C2E N1E C3E C4E 175.6(4) . . . . ? Fe2 N1E C3E C4E -2.4(5) . . . . ? N3E N2E C4E C5E 1.1(5) . . . . ? Fe2 N2E C4E C5E 167.6(3) . . . . ? N3E N2E C4E C3E -173.4(4) . . . . ? Fe2 N2E C4E C3E -6.9(5) . . . . ? N1E C3E C4E N2E 6.1(6) . . . . ? N1E C3E C4E C5E -166.3(5) . . . . ? N2E C4E C5E C6E -0.6(5) . . . . ? C3E C4E C5E C6E 171.9(5) . . . . ? N2E N3E C6E C5E 0.7(5) . . . . ? N2E N3E C6E C7E -179.8(4) . . . . ? C4E C5E C6E N3E 0.0(5) . . . . ? C4E C5E C6E C7E -179.5(5) . . . . ? C1D N2 C1F C2F 113.9(5) . . . . ? C1E N2 C1F C2F -76.4(6) . . . . ? C3F N1F C2F C1F -97.5(5) . . . . ? Fe2 N1F C2F C1F 83.1(5) . . . . ? N2 C1F C2F N1F -53.5(6) . . . . ? C2F N1F C3F C4F 179.6(4) . . . . ? Fe2 N1F C3F C4F -0.9(5) . . . . ? N3F N2F C4F C5F 0.1(5) . . . . ? Fe2 N2F C4F C5F 169.6(3) . . . . ? N3F N2F C4F C3F -177.7(3) . . . . ? Fe2 N2F C4F C3F -8.2(5) . . . . ? N1F C3F C4F N2F 6.0(6) . . . . ? N1F C3F C4F C5F -170.9(5) . . . . ? N2F C4F C5F C6F 0.1(5) . . . . ? C3F C4F C5F C6F 177.1(5) . . . . ? N2F N3F C6F C5F 0.3(5) . . . . ? N2F N3F C6F C7F -179.7(4) . . . . ? C4F C5F C6F N3F -0.2(5) . . . . ? C4F C5F C6F C7F 179.7(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N3A H3AB N3D 0.86 2.01 2.835(5) 160.6 . N3B H3BB N3E 0.86 1.87 2.713(5) 164.7 . N3F H3FB N3C 0.86 1.99 2.788(5) 154.1 . O1W H1W2 O21B 0.821(10) 2.13(13) 2.762(16) 134(17) 3_565 O1W H1W2 O23A 0.821(10) 2.65(11) 3.35(2) 143(16) 3_565 O1W H1W1 O23B 0.821(10) 2.22(15) 2.877(16) 137(19) 4_575 O1W H1W1 O24A 0.821(10) 2.58(18) 3.00(2) 114(16) 4_575 _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 28.17 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 0.523 _refine_diff_density_min -0.352 _refine_diff_density_rms 0.073 #===END