data_k03012c _audit_creation_method SHELXL-97 _chemical_name_systematic ; diaqua(15-crown-5)manganese(II) nitrate ; _chemical_formula_moiety '(C10 H24 O7 Mn 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Mn N2 O13' _chemical_formula_weight 435.25 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' 'Mn' 'Mn' 0.3368 0.7283 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'C-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 14.544(3) _cell_length_b 28.470(6) _cell_length_c 10.646(2) _cell_angle_alpha 89.78(3) _cell_angle_beta 126.43(4) _cell_angle_gamma 89.98(3) _cell_volume 3546.7(18) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 4918 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.630 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 0.815 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7921 _exptl_absorpt_correction_T_max 0.8540 _exptl_absorpt_process_details 'SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_standards_decay_% <1 _diffrn_reflns_number 11181 _diffrn_reflns_av_R_equivalents 0.0149 _diffrn_reflns_av_sigmaI/netI 0.0395 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 27.47 _reflns_number_total 8102 _reflns_number_gt 7133 _reflns_threshold_expression >2\s(I) _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material ; SHELX97-2 (Sheldrick, 1997) and local procedures ; _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^)+(0.0289P)^2^+2.5276P] 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_number_reflns 8102 _refine_ls_number_parameters 495 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0731 _refine_ls_wR_factor_gt 0.0689 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.004 _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 Mn1 Mn 0.493613(18) 0.251442(7) 0.48007(3) 0.01129(6) Uani 1 1 d . . . O11 O 0.68483(9) 0.26563(4) 0.61059(12) 0.0147(2) Uani 1 1 d . . . O21 O 0.51032(9) 0.30421(4) 0.33777(12) 0.0149(2) Uani 1 1 d . . . O31 O 0.32215(9) 0.25611(4) 0.24457(12) 0.0143(2) Uani 1 1 d . . . O41 O 0.36563(9) 0.21569(4) 0.50796(12) 0.0151(2) Uani 1 1 d . . . O51 O 0.58547(9) 0.21744(4) 0.70771(13) 0.0170(2) Uani 1 1 d . . . O61 O 0.47622(10) 0.31272(4) 0.57734(14) 0.0184(2) Uani 1 1 d D . . H1W H 0.4887(17) 0.3112(7) 0.6606(19) 0.028 Uiso 1 1 d D . . H2W H 0.4402(16) 0.3352(6) 0.533(2) 0.028 Uiso 1 1 d D . . O71 O 0.51344(11) 0.18786(4) 0.39457(14) 0.0210(3) Uani 1 1 d D . . H3W H 0.5540(17) 0.1672(6) 0.451(2) 0.031 Uiso 1 1 d D . . H4W H 0.5004(18) 0.1837(7) 0.3130(19) 0.031 Uiso 1 1 d D . . C11 C 0.70400(14) 0.30837(6) 0.55634(19) 0.0195(3) Uani 1 1 d . . . H11A H 0.7845 0.3101 0.5935 0.023 Uiso 1 1 calc R . . H11B H 0.6873 0.3361 0.5958 0.023 Uiso 1 1 calc R . . C21 C 0.62496(13) 0.30734(6) 0.38084(19) 0.0189(3) Uani 1 1 d . . . H21A H 0.6336 0.3363 0.3368 0.023 Uiso 1 1 calc R . . H21B H 0.6421 0.2799 0.3411 0.023 Uiso 1 1 calc R . . C31 C 0.42195(13) 0.30044(6) 0.17316(18) 0.0165(3) Uani 1 1 d . . . H31A H 0.4338 0.2721 0.1306 0.020 Uiso 1 1 calc R . . H31B H 0.4214 0.3284 0.1173 0.020 Uiso 1 1 calc R . . C41 C 0.31094(13) 0.29694(5) 0.15531(18) 0.0153(3) Uani 1 1 d . . . H41A H 0.2984 0.3255 0.1960 0.018 Uiso 1 1 calc R . . H41B H 0.2457 0.2932 0.0441 0.018 Uiso 1 1 calc R . . C51 C 0.23052(13) 0.25032(6) 0.25995(19) 0.0173(3) Uani 1 1 d . . . H51A H 0.1567 0.2463 0.1561 0.021 Uiso 1 1 calc R . . H51B H 0.2250 0.2781 0.3107 0.021 Uiso 1 1 calc R . . C61 C 0.25888(13) 0.20705(6) 0.35902(19) 0.0188(3) Uani 1 1 d . . . H61A H 0.1980 0.2009 0.3721 0.023 Uiso 1 1 calc R . . H61B H 0.2657 0.1794 0.3090 0.023 Uiso 1 1 calc R . . C71 C 0.41639(13) 0.17445(5) 0.60621(18) 0.0171(3) Uani 1 1 d . . . H71A H 0.4298 0.1499 0.5530 0.020 Uiso 1 1 calc R . . H71B H 0.3652 0.1615 0.6301 0.020 Uiso 1 1 calc R . . C81 C 0.52808(13) 0.18961(6) 0.75419(19) 0.0175(3) Uani 1 1 d . . . H81A H 0.5141 0.2083 0.8196 0.021 Uiso 1 1 calc R . . H81B H 0.5750 0.1619 0.8151 0.021 Uiso 1 1 calc R . . C91 C 0.70773(12) 0.21881(5) 0.81036(18) 0.0151(3) Uani 1 1 d . . . H91A H 0.7405 0.1919 0.7904 0.018 Uiso 1 1 calc R . . H91B H 0.7354 0.2175 0.9206 0.018 Uiso 1 1 calc R . . C101 C 0.74172(13) 0.26453(6) 0.77680(18) 0.0168(3) Uani 1 1 d . . . H10A H 0.7173 0.2915 0.8091 0.020 Uiso 1 1 calc R . . H10B H 0.8256 0.2659 0.8337 0.020 Uiso 1 1 calc R . . Mn2 Mn 0.258470(18) 0.497528(7) 0.02296(3) 0.01079(6) Uani 1 1 d . . . O12 O 0.06682(9) 0.51247(4) -0.10809(12) 0.0147(2) Uani 1 1 d . . . O22 O 0.24242(9) 0.55107(4) 0.16273(12) 0.0148(2) Uani 1 1 d . . . O32 O 0.43095(9) 0.50224(4) 0.25581(12) 0.0143(2) Uani 1 1 d . . . O42 O 0.38513(9) 0.46177(4) -0.00718(12) 0.0163(2) Uani 1 1 d . . . O52 O 0.16496(9) 0.46336(4) -0.20450(12) 0.0159(2) Uani 1 1 d . . . O62 O 0.27475(11) 0.55841(4) -0.07644(14) 0.0205(3) Uani 1 1 d D . . H5W H 0.2588(18) 0.5585(7) -0.1602(19) 0.031 Uiso 1 1 d D . . H6W H 0.3006(17) 0.5826(6) -0.035(2) 0.031 Uiso 1 1 d D . . O72 O 0.23984(11) 0.43451(4) 0.11336(14) 0.0210(3) Uani 1 1 d D . . H7W H 0.1931(16) 0.4163(7) 0.055(2) 0.032 Uiso 1 1 d D . . H8W H 0.2664(17) 0.4270(7) 0.1988(18) 0.032 Uiso 1 1 d D . . C12 C 0.04842(14) 0.55514(6) -0.05366(19) 0.0195(3) Uani 1 1 d . . . H12A H -0.0317 0.5569 -0.0893 0.023 Uiso 1 1 calc R . . H12B H 0.0640 0.5828 -0.0950 0.023 Uiso 1 1 calc R . . C22 C 0.12892(13) 0.55430(6) 0.12206(19) 0.0189(3) Uani 1 1 d . . . H22A H 0.1205 0.5833 0.1654 0.023 Uiso 1 1 calc R . . H22B H 0.1129 0.5269 0.1638 0.023 Uiso 1 1 calc R . . C32 C 0.33268(13) 0.54784(6) 0.32712(18) 0.0168(3) Uani 1 1 d . . . H32A H 0.3220 0.5200 0.3730 0.020 Uiso 1 1 calc R . . H32B H 0.3341 0.5763 0.3815 0.020 Uiso 1 1 calc R . . C42 C 0.44203(13) 0.54358(5) 0.34180(18) 0.0158(3) Uani 1 1 d . . . H42A H 0.4534 0.5718 0.2978 0.019 Uiso 1 1 calc R . . H42B H 0.5082 0.5403 0.4528 0.019 Uiso 1 1 calc R . . C52 C 0.52163(13) 0.49587(6) 0.23886(19) 0.0204(3) Uani 1 1 d . . . H52A H 0.5959 0.4917 0.3423 0.024 Uiso 1 1 calc R . . H52B H 0.5268 0.5235 0.1867 0.024 Uiso 1 1 calc R . . C62 C 0.49225(14) 0.45266(6) 0.14130(19) 0.0221(4) Uani 1 1 d . . . H62A H 0.5525 0.4460 0.1274 0.026 Uiso 1 1 calc R . . H62B H 0.4855 0.4252 0.1925 0.026 Uiso 1 1 calc R . . C72 C 0.33415(14) 0.42095(6) -0.10518(19) 0.0191(3) Uani 1 1 d . . . H72A H 0.3210 0.3963 -0.0517 0.023 Uiso 1 1 calc R . . H72B H 0.3850 0.4080 -0.1297 0.023 Uiso 1 1 calc R . . C82 C 0.22232(14) 0.43668(6) -0.25253(19) 0.0181(3) Uani 1 1 d . . . H82A H 0.2359 0.4563 -0.3171 0.022 Uiso 1 1 calc R . . H82B H 0.1759 0.4092 -0.3146 0.022 Uiso 1 1 calc R . . C92 C 0.04321(12) 0.46675(5) -0.30979(18) 0.0151(3) Uani 1 1 d . . . H92A H 0.0075 0.4400 -0.2943 0.018 Uiso 1 1 calc R . . H92B H 0.0175 0.4665 -0.4192 0.018 Uiso 1 1 calc R . . C102 C 0.01069(13) 0.51239(6) -0.27437(18) 0.0170(3) Uani 1 1 d . . . H10C H 0.0364 0.5394 -0.3050 0.020 Uiso 1 1 calc R . . H10D H -0.0732 0.5145 -0.3319 0.020 Uiso 1 1 calc R . . N1 N 0.44504(11) 0.15743(4) 0.04060(15) 0.0155(3) Uani 1 1 d . . . O81 O 0.42642(11) 0.14785(4) -0.08539(14) 0.0239(3) Uani 1 1 d . . . O91 O 0.49737(11) 0.19387(4) 0.11436(16) 0.0300(3) Uani 1 1 d . . . O101 O 0.40968(10) 0.13039(4) 0.09806(14) 0.0253(3) Uani 1 1 d . . . N2 N 0.18521(11) 0.58989(4) -0.43743(15) 0.0151(3) Uani 1 1 d . . . O82 O 0.19256(11) 0.60140(4) -0.54319(14) 0.0252(3) Uani 1 1 d . . . O92 O 0.22621(10) 0.55160(4) -0.36552(13) 0.0210(3) Uani 1 1 d . . . O102 O 0.13457(11) 0.61623(4) -0.40104(14) 0.0255(3) Uani 1 1 d . . . N3 N 0.57043(11) 0.34036(4) 0.94317(15) 0.0160(3) Uani 1 1 d . . . O83 O 0.56596(10) 0.35492(4) 1.04903(14) 0.0228(3) Uani 1 1 d . . . O93 O 0.51688(10) 0.30422(4) 0.86670(14) 0.0240(3) Uani 1 1 d . . . O103 O 0.63082(10) 0.36140(4) 0.91098(13) 0.0211(3) Uani 1 1 d . . . N4 N 0.30803(11) 0.40864(4) 0.47524(15) 0.0151(3) Uani 1 1 d . . . O84 O 0.33359(10) 0.39039(4) 0.59791(14) 0.0218(3) Uani 1 1 d . . . O94 O 0.25000(10) 0.44520(4) 0.42141(15) 0.0269(3) Uani 1 1 d . . . O104 O 0.34375(10) 0.38989(4) 0.40276(13) 0.0192(2) Uani 1 1 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 Mn1 0.01031(12) 0.01143(11) 0.01241(12) 0.00201(8) 0.00691(10) 0.00128(8) O11 0.0140(5) 0.0163(5) 0.0133(5) 0.0031(4) 0.0078(5) -0.0001(4) O21 0.0110(5) 0.0193(5) 0.0137(5) 0.0029(4) 0.0070(5) 0.0008(4) O31 0.0126(5) 0.0151(5) 0.0159(6) 0.0040(4) 0.0088(5) 0.0018(4) O41 0.0132(5) 0.0151(5) 0.0151(6) 0.0015(4) 0.0074(5) -0.0010(4) O51 0.0122(5) 0.0215(6) 0.0160(6) 0.0073(4) 0.0077(5) 0.0004(4) O61 0.0236(6) 0.0163(6) 0.0159(6) 0.0024(5) 0.0121(6) 0.0062(5) O71 0.0257(7) 0.0198(6) 0.0146(6) 0.0018(5) 0.0105(6) 0.0095(5) C11 0.0153(8) 0.0196(8) 0.0226(9) 0.0055(6) 0.0107(7) -0.0016(6) C21 0.0145(8) 0.0233(8) 0.0219(9) 0.0061(7) 0.0125(7) 0.0004(6) C31 0.0180(8) 0.0171(8) 0.0130(8) 0.0039(6) 0.0084(7) 0.0020(6) C41 0.0147(8) 0.0143(7) 0.0142(8) 0.0042(6) 0.0072(7) 0.0029(6) C51 0.0108(7) 0.0231(8) 0.0173(8) 0.0021(6) 0.0080(7) -0.0007(6) C61 0.0130(8) 0.0223(8) 0.0175(8) 0.0002(6) 0.0070(7) -0.0054(6) C71 0.0181(8) 0.0151(7) 0.0174(8) 0.0040(6) 0.0103(7) -0.0012(6) C81 0.0190(8) 0.0183(8) 0.0171(8) 0.0048(6) 0.0117(7) -0.0006(6) C91 0.0120(7) 0.0186(8) 0.0114(7) 0.0021(6) 0.0052(7) 0.0018(6) C101 0.0139(8) 0.0208(8) 0.0122(8) 0.0004(6) 0.0059(7) -0.0014(6) Mn2 0.00991(12) 0.01120(11) 0.01127(12) -0.00046(8) 0.00629(10) -0.00058(8) O12 0.0129(5) 0.0165(5) 0.0139(5) 0.0007(4) 0.0075(5) 0.0029(4) O22 0.0120(5) 0.0188(5) 0.0132(5) -0.0013(4) 0.0072(5) 0.0002(4) O32 0.0121(5) 0.0168(5) 0.0143(5) -0.0035(4) 0.0079(5) -0.0013(4) O42 0.0121(5) 0.0195(6) 0.0137(5) -0.0028(4) 0.0057(5) 0.0016(4) O52 0.0110(5) 0.0197(6) 0.0144(5) -0.0042(4) 0.0061(5) 0.0014(4) O62 0.0313(7) 0.0157(6) 0.0161(6) -0.0028(5) 0.0149(6) -0.0077(5) O72 0.0225(6) 0.0206(6) 0.0121(6) 0.0029(5) 0.0060(5) -0.0075(5) C12 0.0165(8) 0.0189(8) 0.0215(9) -0.0016(6) 0.0104(7) 0.0053(6) C22 0.0151(8) 0.0240(8) 0.0217(9) -0.0031(7) 0.0131(7) 0.0023(6) C32 0.0184(8) 0.0183(8) 0.0119(7) -0.0021(6) 0.0080(7) 0.0000(6) C42 0.0157(8) 0.0155(7) 0.0128(8) -0.0029(6) 0.0067(7) -0.0037(6) C52 0.0111(7) 0.0317(9) 0.0166(8) -0.0045(7) 0.0072(7) -0.0003(6) C62 0.0129(8) 0.0321(9) 0.0159(8) -0.0022(7) 0.0057(7) 0.0066(7) C72 0.0187(8) 0.0173(8) 0.0171(8) -0.0045(6) 0.0083(7) 0.0032(6) C82 0.0191(8) 0.0180(8) 0.0170(8) -0.0049(6) 0.0107(7) 0.0020(6) C92 0.0105(7) 0.0185(8) 0.0113(7) 0.0004(6) 0.0037(6) -0.0012(6) C102 0.0136(8) 0.0210(8) 0.0130(8) 0.0028(6) 0.0060(7) 0.0035(6) N1 0.0117(6) 0.0151(6) 0.0173(7) 0.0014(5) 0.0072(6) 0.0025(5) O81 0.0328(7) 0.0258(6) 0.0215(6) -0.0003(5) 0.0207(6) 0.0015(5) O91 0.0236(7) 0.0177(6) 0.0363(8) -0.0099(5) 0.0109(6) -0.0066(5) O101 0.0277(7) 0.0313(7) 0.0183(6) 0.0032(5) 0.0144(6) -0.0059(5) N2 0.0137(6) 0.0149(6) 0.0131(6) -0.0020(5) 0.0060(6) -0.0021(5) O82 0.0315(7) 0.0289(7) 0.0228(6) 0.0015(5) 0.0202(6) -0.0050(5) O92 0.0249(6) 0.0165(6) 0.0195(6) 0.0049(5) 0.0120(6) 0.0088(5) O102 0.0359(7) 0.0214(6) 0.0223(6) 0.0039(5) 0.0190(6) 0.0135(5) N3 0.0137(6) 0.0152(6) 0.0148(7) 0.0031(5) 0.0061(6) 0.0029(5) O83 0.0252(6) 0.0280(6) 0.0207(6) 0.0002(5) 0.0167(6) 0.0043(5) O93 0.0241(6) 0.0197(6) 0.0221(6) -0.0036(5) 0.0103(6) -0.0091(5) O103 0.0278(6) 0.0187(6) 0.0222(6) -0.0015(5) 0.0178(6) -0.0063(5) N4 0.0129(6) 0.0138(6) 0.0165(7) -0.0014(5) 0.0076(6) -0.0017(5) O84 0.0292(7) 0.0224(6) 0.0211(6) 0.0024(5) 0.0188(6) 0.0008(5) O94 0.0256(7) 0.0203(6) 0.0324(7) 0.0060(5) 0.0159(6) 0.0109(5) O104 0.0233(6) 0.0203(6) 0.0165(6) -0.0004(4) 0.0131(5) 0.0040(5) _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 Mn1 O61 2.1224(13) . ? Mn1 O71 2.1243(13) . ? Mn1 O51 2.1750(15) . ? Mn1 O21 2.2429(12) . ? Mn1 O31 2.2570(19) . ? Mn1 O11 2.2899(15) . ? Mn1 O41 2.2901(12) . ? O11 C101 1.4413(19) . ? O11 C11 1.4415(19) . ? O21 C31 1.436(2) . ? O21 C21 1.4459(18) . ? O31 C41 1.4451(18) . ? O31 C51 1.4453(18) . ? O41 C61 1.437(2) . ? O41 C71 1.4460(19) . ? O51 C91 1.432(2) . ? O51 C81 1.4343(19) . ? O61 H1W 0.793(15) . ? O61 H2W 0.783(15) . ? O71 H3W 0.796(15) . ? O71 H4W 0.781(15) . ? C11 C21 1.504(2) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C31 C41 1.513(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C51 C61 1.508(2) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C71 C81 1.508(2) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C91 C101 1.508(2) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? Mn2 O62 2.1129(13) . ? Mn2 O72 2.1249(13) . ? Mn2 O52 2.1833(15) . ? Mn2 O22 2.2410(12) . ? Mn2 O32 2.2524(19) . ? Mn2 O42 2.2882(12) . ? Mn2 O12 2.2962(15) . ? O12 C12 1.4396(19) . ? O12 C102 1.4435(19) . ? O22 C32 1.437(2) . ? O22 C22 1.4394(19) . ? O32 C42 1.4430(19) . ? O32 C52 1.4448(18) . ? O42 C62 1.437(2) . ? O42 C72 1.4423(19) . ? O52 C92 1.4292(19) . ? O52 C82 1.4296(18) . ? O62 H5W 0.777(15) . ? O62 H6W 0.784(15) . ? O72 H7W 0.787(15) . ? O72 H8W 0.777(15) . ? C12 C22 1.506(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C32 C42 1.507(2) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C52 C62 1.503(2) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C72 C82 1.507(2) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C92 C102 1.506(2) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? N1 O81 1.2322(17) . ? N1 O91 1.2526(18) . ? N1 O101 1.2655(17) . ? N2 O82 1.2356(17) . ? N2 O92 1.2574(17) . ? N2 O102 1.2631(17) . ? N3 O83 1.2396(17) . ? N3 O93 1.2579(18) . ? N3 O103 1.2664(17) . ? N4 O84 1.2376(18) . ? N4 O94 1.2427(18) . ? N4 O104 1.2765(17) . ? 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 O61 Mn1 O71 176.59(5) . . ? O61 Mn1 O51 89.52(5) . . ? O71 Mn1 O51 87.22(5) . . ? O61 Mn1 O21 82.64(5) . . ? O71 Mn1 O21 100.58(5) . . ? O51 Mn1 O21 143.64(5) . . ? O61 Mn1 O31 97.13(6) . . ? O71 Mn1 O31 84.95(6) . . ? O51 Mn1 O31 143.51(5) . . ? O21 Mn1 O31 72.84(5) . . ? O61 Mn1 O11 90.58(6) . . ? O71 Mn1 O11 89.31(6) . . ? O51 Mn1 O11 71.44(6) . . ? O21 Mn1 O11 73.18(6) . . ? O31 Mn1 O11 143.80(5) . . ? O61 Mn1 O41 87.77(5) . . ? O71 Mn1 O41 90.22(5) . . ? O51 Mn1 O41 70.65(5) . . ? O21 Mn1 O41 143.74(5) . . ? O31 Mn1 O41 73.81(5) . . ? O11 Mn1 O41 142.06(4) . . ? C101 O11 C11 113.55(12) . . ? C101 O11 Mn1 110.29(10) . . ? C11 O11 Mn1 111.23(9) . . ? C31 O21 C21 114.83(12) . . ? C31 O21 Mn1 113.18(9) . . ? C21 O21 Mn1 113.27(10) . . ? C41 O31 C51 114.48(12) . . ? C41 O31 Mn1 113.12(9) . . ? C51 O31 Mn1 110.66(9) . . ? C61 O41 C71 114.14(12) . . ? C61 O41 Mn1 111.34(9) . . ? C71 O41 Mn1 110.37(9) . . ? C91 O51 C81 117.84(12) . . ? C91 O51 Mn1 119.98(10) . . ? C81 O51 Mn1 121.94(9) . . ? Mn1 O61 H1W 119.4(14) . . ? Mn1 O61 H2W 127.4(14) . . ? H1W O61 H2W 110.1(18) . . ? Mn1 O71 H3W 122.1(15) . . ? Mn1 O71 H4W 127.3(15) . . ? H3W O71 H4W 108.1(18) . . ? O11 C11 C21 106.86(13) . . ? O11 C11 H11A 110.4 . . ? C21 C11 H11A 110.4 . . ? O11 C11 H11B 110.4 . . ? C21 C11 H11B 110.4 . . ? H11A C11 H11B 108.6 . . ? O21 C21 C11 106.39(13) . . ? O21 C21 H21A 110.5 . . ? C11 C21 H21A 110.5 . . ? O21 C21 H21B 110.5 . . ? C11 C21 H21B 110.5 . . ? H21A C21 H21B 108.6 . . ? O21 C31 C41 105.89(13) . . ? O21 C31 H31A 110.6 . . ? C41 C31 H31A 110.6 . . ? O21 C31 H31B 110.6 . . ? C41 C31 H31B 110.6 . . ? H31A C31 H31B 108.7 . . ? O31 C41 C31 105.99(12) . . ? O31 C41 H41A 110.5 . . ? C31 C41 H41A 110.5 . . ? O31 C41 H41B 110.5 . . ? C31 C41 H41B 110.5 . . ? H41A C41 H41B 108.7 . . ? O31 C51 C61 106.53(13) . . ? O31 C51 H51A 110.4 . . ? C61 C51 H51A 110.4 . . ? O31 C51 H51B 110.4 . . ? C61 C51 H51B 110.4 . . ? H51A C51 H51B 108.6 . . ? O41 C61 C51 107.23(13) . . ? O41 C61 H61A 110.3 . . ? C51 C61 H61A 110.3 . . ? O41 C61 H61B 110.3 . . ? C51 C61 H61B 110.3 . . ? H61A C61 H61B 108.5 . . ? O41 C71 C81 106.92(13) . . ? O41 C71 H71A 110.3 . . ? C81 C71 H71A 110.3 . . ? O41 C71 H71B 110.3 . . ? C81 C71 H71B 110.3 . . ? H71A C71 H71B 108.6 . . ? O51 C81 C71 106.65(12) . . ? O51 C81 H81A 110.4 . . ? C71 C81 H81A 110.4 . . ? O51 C81 H81B 110.4 . . ? C71 C81 H81B 110.4 . . ? H81A C81 H81B 108.6 . . ? O51 C91 C101 106.19(12) . . ? O51 C91 H91A 110.5 . . ? C101 C91 H91A 110.5 . . ? O51 C91 H91B 110.5 . . ? C101 C91 H91B 110.5 . . ? H91A C91 H91B 108.7 . . ? O11 C101 C91 106.00(13) . . ? O11 C101 H10A 110.5 . . ? C91 C101 H10A 110.5 . . ? O11 C101 H10B 110.5 . . ? C91 C101 H10B 110.5 . . ? H10A C101 H10B 108.7 . . ? O62 Mn2 O72 177.29(5) . . ? O62 Mn2 O52 89.66(5) . . ? O72 Mn2 O52 87.72(5) . . ? O62 Mn2 O22 81.98(5) . . ? O72 Mn2 O22 100.54(5) . . ? O52 Mn2 O22 143.29(5) . . ? O62 Mn2 O32 96.65(6) . . ? O72 Mn2 O32 85.06(6) . . ? O52 Mn2 O32 143.38(5) . . ? O22 Mn2 O32 73.29(5) . . ? O62 Mn2 O42 87.43(5) . . ? O72 Mn2 O42 91.05(5) . . ? O52 Mn2 O42 70.57(5) . . ? O22 Mn2 O42 143.80(5) . . ? O32 Mn2 O42 73.72(5) . . ? O62 Mn2 O12 90.17(6) . . ? O72 Mn2 O12 89.64(6) . . ? O52 Mn2 O12 71.12(6) . . ? O22 Mn2 O12 73.22(6) . . ? O32 Mn2 O12 144.46(5) . . ? O42 Mn2 O12 141.62(4) . . ? C12 O12 C102 113.22(12) . . ? C12 O12 Mn2 111.01(10) . . ? C102 O12 Mn2 110.02(10) . . ? C32 O22 C22 115.16(12) . . ? C32 O22 Mn2 112.85(9) . . ? C22 O22 Mn2 113.32(10) . . ? C42 O32 C52 114.57(12) . . ? C42 O32 Mn2 112.49(9) . . ? C52 O32 Mn2 110.92(9) . . ? C62 O42 C72 114.15(12) . . ? C62 O42 Mn2 111.18(9) . . ? C72 O42 Mn2 110.53(9) . . ? C92 O52 C82 117.90(12) . . ? C92 O52 Mn2 120.44(10) . . ? C82 O52 Mn2 121.66(9) . . ? Mn2 O62 H5W 121.9(15) . . ? Mn2 O62 H6W 126.6(14) . . ? H5W O62 H6W 111.4(19) . . ? Mn2 O72 H7W 118.9(15) . . ? Mn2 O72 H8W 130.6(15) . . ? H7W O72 H8W 109.9(18) . . ? O12 C12 C22 107.31(13) . . ? O12 C12 H12A 110.3 . . ? C22 C12 H12A 110.3 . . ? O12 C12 H12B 110.3 . . ? C22 C12 H12B 110.3 . . ? H12A C12 H12B 108.5 . . ? O22 C22 C12 106.32(13) . . ? O22 C22 H22A 110.5 . . ? C12 C22 H22A 110.5 . . ? O22 C22 H22B 110.5 . . ? C12 C22 H22B 110.5 . . ? H22A C22 H22B 108.7 . . ? O22 C32 C42 106.00(13) . . ? O22 C32 H32A 110.5 . . ? C42 C32 H32A 110.5 . . ? O22 C32 H32B 110.5 . . ? C42 C32 H32B 110.5 . . ? H32A C32 H32B 108.7 . . ? O32 C42 C32 106.61(12) . . ? O32 C42 H42A 110.4 . . ? C32 C42 H42A 110.4 . . ? O32 C42 H42B 110.4 . . ? C32 C42 H42B 110.4 . . ? H42A C42 H42B 108.6 . . ? O32 C52 C62 106.47(13) . . ? O32 C52 H52A 110.4 . . ? C62 C52 H52A 110.4 . . ? O32 C52 H52B 110.4 . . ? C62 C52 H52B 110.4 . . ? H52A C52 H52B 108.6 . . ? O42 C62 C52 107.05(13) . . ? O42 C62 H62A 110.3 . . ? C52 C62 H62A 110.3 . . ? O42 C62 H62B 110.3 . . ? C52 C62 H62B 110.3 . . ? H62A C62 H62B 108.6 . . ? O42 C72 C82 106.83(13) . . ? O42 C72 H72A 110.4 . . ? C82 C72 H72A 110.4 . . ? O42 C72 H72B 110.4 . . ? C82 C72 H72B 110.4 . . ? H72A C72 H72B 108.6 . . ? O52 C82 C72 106.38(13) . . ? O52 C82 H82A 110.5 . . ? C72 C82 H82A 110.5 . . ? O52 C82 H82B 110.5 . . ? C72 C82 H82B 110.5 . . ? H82A C82 H82B 108.6 . . ? O52 C92 C102 106.61(13) . . ? O52 C92 H92A 110.4 . . ? C102 C92 H92A 110.4 . . ? O52 C92 H92B 110.4 . . ? C102 C92 H92B 110.4 . . ? H92A C92 H92B 108.6 . . ? O12 C102 C92 106.24(12) . . ? O12 C102 H10C 110.5 . . ? C92 C102 H10C 110.5 . . ? O12 C102 H10D 110.5 . . ? C92 C102 H10D 110.5 . . ? H10C C102 H10D 108.7 . . ? O81 N1 O91 121.92(14) . . ? O81 N1 O101 119.97(13) . . ? O91 N1 O101 118.11(14) . . ? O82 N2 O92 120.98(13) . . ? O82 N2 O102 120.37(13) . . ? O92 N2 O102 118.65(13) . . ? O83 N3 O93 121.27(14) . . ? O83 N3 O103 120.38(13) . . ? O93 N3 O103 118.35(13) . . ? O84 N4 O94 122.01(14) . . ? O84 N4 O104 119.21(13) . . ? O94 N4 O104 118.77(13) . . ? 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 O61 Mn1 O11 C101 61.98(10) . . . . ? O71 Mn1 O11 C101 -114.62(10) . . . . ? O51 Mn1 O11 C101 -27.33(9) . . . . ? O21 Mn1 O11 C101 144.11(10) . . . . ? O31 Mn1 O11 C101 164.91(8) . . . . ? O41 Mn1 O11 C101 -25.14(12) . . . . ? O61 Mn1 O11 C11 -64.93(10) . . . . ? O71 Mn1 O11 C11 118.47(10) . . . . ? O51 Mn1 O11 C11 -154.24(10) . . . . ? O21 Mn1 O11 C11 17.20(9) . . . . ? O31 Mn1 O11 C11 38.00(12) . . . . ? O41 Mn1 O11 C11 -152.05(9) . . . . ? O61 Mn1 O21 C31 -118.29(10) . . . . ? O71 Mn1 O21 C31 62.84(10) . . . . ? O51 Mn1 O21 C31 162.64(9) . . . . ? O31 Mn1 O21 C31 -18.45(9) . . . . ? O11 Mn1 O21 C31 148.87(10) . . . . ? O41 Mn1 O21 C31 -42.31(13) . . . . ? O61 Mn1 O21 C21 108.75(11) . . . . ? O71 Mn1 O21 C21 -70.13(11) . . . . ? O51 Mn1 O21 C21 29.67(13) . . . . ? O31 Mn1 O21 C21 -151.42(11) . . . . ? O11 Mn1 O21 C21 15.91(10) . . . . ? O41 Mn1 O21 C21 -175.27(9) . . . . ? O61 Mn1 O31 C41 64.83(10) . . . . ? O71 Mn1 O31 C41 -117.88(10) . . . . ? O51 Mn1 O31 C41 163.75(9) . . . . ? O21 Mn1 O31 C41 -15.17(9) . . . . ? O11 Mn1 O31 C41 -36.00(12) . . . . ? O41 Mn1 O31 C41 150.41(10) . . . . ? O61 Mn1 O31 C51 -65.14(10) . . . . ? O71 Mn1 O31 C51 112.14(10) . . . . ? O51 Mn1 O31 C51 33.77(12) . . . . ? O21 Mn1 O31 C51 -145.14(10) . . . . ? O11 Mn1 O31 C51 -165.98(9) . . . . ? O41 Mn1 O31 C51 20.43(9) . . . . ? O61 Mn1 O41 C61 111.00(10) . . . . ? O71 Mn1 O41 C61 -71.75(10) . . . . ? O51 Mn1 O41 C61 -158.72(10) . . . . ? O21 Mn1 O41 C61 36.65(13) . . . . ? O31 Mn1 O41 C61 12.92(9) . . . . ? O11 Mn1 O41 C61 -160.92(9) . . . . ? O61 Mn1 O41 C71 -121.16(10) . . . . ? O71 Mn1 O41 C71 56.09(10) . . . . ? O51 Mn1 O41 C71 -30.88(9) . . . . ? O21 Mn1 O41 C71 164.48(9) . . . . ? O31 Mn1 O41 C71 140.76(10) . . . . ? O11 Mn1 O41 C71 -33.08(12) . . . . ? O61 Mn1 O51 C91 -94.00(11) . . . . ? O71 Mn1 O51 C91 86.98(11) . . . . ? O21 Mn1 O51 C91 -17.14(14) . . . . ? O31 Mn1 O51 C91 164.61(9) . . . . ? O11 Mn1 O51 C91 -3.23(10) . . . . ? O41 Mn1 O51 C91 178.19(11) . . . . ? O61 Mn1 O51 C81 91.87(12) . . . . ? O71 Mn1 O51 C81 -87.15(12) . . . . ? O21 Mn1 O51 C81 168.74(10) . . . . ? O31 Mn1 O51 C81 -9.51(14) . . . . ? O11 Mn1 O51 C81 -177.36(12) . . . . ? O41 Mn1 O51 C81 4.07(10) . . . . ? C101 O11 C11 C21 -171.08(12) . . . . ? Mn1 O11 C11 C21 -45.97(14) . . . . ? C31 O21 C21 C11 -177.03(12) . . . . ? Mn1 O21 C21 C11 -44.86(14) . . . . ? O11 C11 C21 O21 59.27(16) . . . . ? C21 O21 C31 C41 179.22(12) . . . . ? Mn1 O21 C31 C41 47.01(13) . . . . ? C51 O31 C41 C31 171.93(12) . . . . ? Mn1 O31 C41 C31 43.91(13) . . . . ? O21 C31 C41 O31 -58.46(15) . . . . ? C41 O31 C51 C61 -178.60(12) . . . . ? Mn1 O31 C51 C61 -49.34(14) . . . . ? C71 O41 C61 C51 -168.41(13) . . . . ? Mn1 O41 C61 C51 -42.63(14) . . . . ? O31 C51 C61 O41 60.99(16) . . . . ? C61 O41 C71 C81 178.51(12) . . . . ? Mn1 O41 C71 C81 52.23(13) . . . . ? C91 O51 C81 C71 -152.53(13) . . . . ? Mn1 O51 C81 C71 21.72(16) . . . . ? O41 C71 C81 O51 -46.83(16) . . . . ? C81 O51 C91 C101 -154.56(13) . . . . ? Mn1 O51 C91 C101 31.07(15) . . . . ? C11 O11 C101 C91 177.43(12) . . . . ? Mn1 O11 C101 C91 51.82(13) . . . . ? O51 C91 C101 O11 -52.60(15) . . . . ? O62 Mn2 O12 C12 -65.41(10) . . . . ? O72 Mn2 O12 C12 117.29(10) . . . . ? O52 Mn2 O12 C12 -155.00(10) . . . . ? O22 Mn2 O12 C12 16.17(9) . . . . ? O32 Mn2 O12 C12 36.32(12) . . . . ? O42 Mn2 O12 C12 -151.48(9) . . . . ? O62 Mn2 O12 C102 60.70(10) . . . . ? O72 Mn2 O12 C102 -116.60(10) . . . . ? O52 Mn2 O12 C102 -28.89(9) . . . . ? O22 Mn2 O12 C102 142.27(10) . . . . ? O32 Mn2 O12 C102 162.43(9) . . . . ? O42 Mn2 O12 C102 -25.37(12) . . . . ? O62 Mn2 O22 C32 -117.36(10) . . . . ? O72 Mn2 O22 C32 63.63(10) . . . . ? O52 Mn2 O22 C32 164.11(9) . . . . ? O32 Mn2 O22 C32 -17.90(9) . . . . ? O42 Mn2 O22 C32 -42.97(13) . . . . ? O12 Mn2 O22 C32 150.03(10) . . . . ? O62 Mn2 O22 C22 109.47(11) . . . . ? O72 Mn2 O22 C22 -69.54(11) . . . . ? O52 Mn2 O22 C22 30.94(13) . . . . ? O32 Mn2 O22 C22 -151.06(11) . . . . ? O42 Mn2 O22 C22 -176.14(9) . . . . ? O12 Mn2 O22 C22 16.86(9) . . . . ? O62 Mn2 O32 C42 64.18(10) . . . . ? O72 Mn2 O32 C42 -117.93(10) . . . . ? O52 Mn2 O32 C42 162.64(9) . . . . ? O22 Mn2 O32 C42 -15.36(9) . . . . ? O42 Mn2 O32 C42 149.53(10) . . . . ? O12 Mn2 O32 C42 -35.51(12) . . . . ? O62 Mn2 O32 C52 -65.61(10) . . . . ? O72 Mn2 O32 C52 112.28(10) . . . . ? O52 Mn2 O32 C52 32.85(13) . . . . ? O22 Mn2 O32 C52 -145.15(10) . . . . ? O42 Mn2 O32 C52 19.74(9) . . . . ? O12 Mn2 O32 C52 -165.30(9) . . . . ? O62 Mn2 O42 C62 111.43(11) . . . . ? O72 Mn2 O42 C62 -70.81(11) . . . . ? O52 Mn2 O42 C62 -158.01(11) . . . . ? O22 Mn2 O42 C62 38.75(13) . . . . ? O32 Mn2 O42 C62 13.74(10) . . . . ? O12 Mn2 O42 C62 -161.54(9) . . . . ? O62 Mn2 O42 C72 -120.71(10) . . . . ? O72 Mn2 O42 C72 57.05(10) . . . . ? O52 Mn2 O42 C72 -30.16(9) . . . . ? O22 Mn2 O42 C72 166.61(9) . . . . ? O32 Mn2 O42 C72 141.59(10) . . . . ? O12 Mn2 O42 C72 -33.69(12) . . . . ? O62 Mn2 O52 C92 -90.85(11) . . . . ? O72 Mn2 O52 C92 89.84(11) . . . . ? O22 Mn2 O52 C92 -14.81(14) . . . . ? O32 Mn2 O52 C92 168.41(9) . . . . ? O42 Mn2 O52 C92 -178.25(11) . . . . ? O12 Mn2 O52 C92 -0.56(10) . . . . ? O62 Mn2 O52 C82 89.80(12) . . . . ? O72 Mn2 O52 C82 -89.51(12) . . . . ? O22 Mn2 O52 C82 165.85(10) . . . . ? O32 Mn2 O52 C82 -10.93(14) . . . . ? O42 Mn2 O52 C82 2.41(10) . . . . ? O12 Mn2 O52 C82 -179.90(11) . . . . ? C102 O12 C12 C22 -169.25(12) . . . . ? Mn2 O12 C12 C22 -44.94(14) . . . . ? C32 O22 C22 C12 -177.54(12) . . . . ? Mn2 O22 C22 C12 -45.49(14) . . . . ? O12 C12 C22 O22 59.19(16) . . . . ? C22 O22 C32 C42 178.58(12) . . . . ? Mn2 O22 C32 C42 46.30(13) . . . . ? C52 O32 C42 C32 172.05(12) . . . . ? Mn2 O32 C42 C32 44.16(13) . . . . ? O22 C32 C42 O32 -58.58(15) . . . . ? C42 O32 C52 C62 -177.62(13) . . . . ? Mn2 O32 C52 C62 -48.94(15) . . . . ? C72 O42 C62 C52 -169.39(13) . . . . ? Mn2 O42 C62 C52 -43.52(15) . . . . ? O32 C52 C62 O42 61.20(17) . . . . ? C62 O42 C72 C82 178.59(13) . . . . ? Mn2 O42 C72 C82 52.39(14) . . . . ? C92 O52 C82 C72 -155.55(13) . . . . ? Mn2 O52 C82 C72 23.81(16) . . . . ? O42 C72 C82 O52 -48.16(16) . . . . ? C82 O52 C92 C102 -152.65(13) . . . . ? Mn2 O52 C92 C102 27.98(15) . . . . ? C12 O12 C102 C92 177.32(12) . . . . ? Mn2 O12 C102 C92 52.47(13) . . . . ? O52 C92 C102 O12 -51.21(16) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.301 _refine_diff_density_min -0.416 _refine_diff_density_rms 0.053 data_k03125c _audit_creation_method SHELXL-97 _chemical_name_systematic ; diaqua(15-crown-5)manganese(II) nitrate ; _chemical_formula_moiety '(C10 H24 O7 Mn 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Mn N2 O13' _chemical_formula_weight 435.25 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' 'Mn' 'Mn' 0.3368 0.7283 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'C-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 14.730(3) _cell_length_b 28.329(6) _cell_length_c 10.786(3) _cell_angle_alpha 89.95(3) _cell_angle_beta 126.05(4) _cell_angle_gamma 90.05(3) _cell_volume 3638.9(19) _cell_formula_units_Z 8 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 8258 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.589 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 0.794 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8262 _exptl_absorpt_correction_T_max 0.9248 _exptl_absorpt_process_details 'SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_standards_decay_% <1 _diffrn_reflns_number 16482 _diffrn_reflns_av_R_equivalents 0.0478 _diffrn_reflns_av_sigmaI/netI 0.0726 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 27.46 _reflns_number_total 8299 _reflns_number_gt 4696 _reflns_threshold_expression >2\s(I) _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material ; SHELX97-2 (Sheldrick, 1997) and local procedures ; _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^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 8299 _refine_ls_number_parameters 495 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1099 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.1143 _refine_ls_wR_factor_gt 0.0955 _refine_ls_goodness_of_fit_ref 0.948 _refine_ls_restrained_S_all 0.947 _refine_ls_shift/su_max 0.000 _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 Mn1 Mn 0.49568(4) 0.251168(19) 0.48483(7) 0.04229(18) Uani 1 1 d . . . O11 O 0.6829(2) 0.26536(9) 0.6122(3) 0.0517(7) Uani 1 1 d . . . O21 O 0.5135(2) 0.30382(9) 0.3450(3) 0.0520(7) Uani 1 1 d . . . O31 O 0.3283(2) 0.25545(9) 0.2529(3) 0.0505(7) Uani 1 1 d . . . O41 O 0.3693(2) 0.21466(9) 0.5090(3) 0.0570(7) Uani 1 1 d . . . O51 O 0.5839(2) 0.21762(9) 0.7078(3) 0.0574(7) Uani 1 1 d . . . O61 O 0.4757(3) 0.31270(11) 0.5794(4) 0.0649(9) Uani 1 1 d D . . H1W H 0.479(4) 0.3103(17) 0.653(4) 0.097 Uiso 1 1 d D . . H2W H 0.441(4) 0.3356(12) 0.543(5) 0.097 Uiso 1 1 d D . . O71 O 0.5171(3) 0.18752(12) 0.3985(4) 0.0671(9) Uani 1 1 d D . . H3W H 0.566(3) 0.1709(16) 0.453(4) 0.101 Uiso 1 1 d D . . H4W H 0.513(4) 0.1880(18) 0.325(3) 0.101 Uiso 1 1 d D . . C11 C 0.7026(3) 0.30822(15) 0.5599(5) 0.0662(12) Uani 1 1 d . . . H11A H 0.7802 0.3098 0.5956 0.079 Uiso 1 1 calc R . . H11B H 0.6868 0.3355 0.5988 0.079 Uiso 1 1 calc R . . C21 C 0.6261(3) 0.30757(16) 0.3887(5) 0.0679(13) Uani 1 1 d . . . H21A H 0.6347 0.3363 0.3477 0.082 Uiso 1 1 calc R . . H21B H 0.6433 0.2809 0.3497 0.082 Uiso 1 1 calc R . . C31 C 0.4270(3) 0.30052(15) 0.1842(4) 0.0583(11) Uani 1 1 d . . . H31A H 0.4385 0.2730 0.1415 0.070 Uiso 1 1 calc R . . H31B H 0.4266 0.3284 0.1318 0.070 Uiso 1 1 calc R . . C41 C 0.3183(3) 0.29639(14) 0.1666(5) 0.0572(11) Uani 1 1 d . . . H41A H 0.3055 0.3244 0.2060 0.069 Uiso 1 1 calc R . . H41B H 0.2561 0.2927 0.0594 0.069 Uiso 1 1 calc R . . C51 C 0.2375(3) 0.24868(16) 0.2655(5) 0.0661(12) Uani 1 1 d . . . H51A H 0.1674 0.2444 0.1648 0.079 Uiso 1 1 calc R . . H51B H 0.2303 0.2759 0.3136 0.079 Uiso 1 1 calc R . . C61 C 0.2650(3) 0.20545(16) 0.3617(5) 0.0693(13) Uani 1 1 d . . . H61A H 0.2057 0.1990 0.3734 0.083 Uiso 1 1 calc R . . H61B H 0.2727 0.1783 0.3138 0.083 Uiso 1 1 calc R . . C71 C 0.4166(4) 0.17460(15) 0.6073(5) 0.0674(12) Uani 1 1 d . . . H71A H 0.4290 0.1494 0.5580 0.081 Uiso 1 1 calc R . . H71B H 0.3663 0.1631 0.6310 0.081 Uiso 1 1 calc R . . C81 C 0.5258(4) 0.18997(15) 0.7508(5) 0.0676(13) Uani 1 1 d . . . H81A H 0.5122 0.2085 0.8140 0.081 Uiso 1 1 calc R . . H81B H 0.5703 0.1626 0.8092 0.081 Uiso 1 1 calc R . . C91 C 0.7039(3) 0.21830(15) 0.8067(4) 0.0550(11) Uani 1 1 d . . . H91A H 0.7339 0.1916 0.7856 0.066 Uiso 1 1 calc R . . H91B H 0.7309 0.2168 0.9132 0.066 Uiso 1 1 calc R . . C101 C 0.7395(4) 0.26370(16) 0.7754(4) 0.0627(12) Uani 1 1 d . . . H10A H 0.7180 0.2904 0.8091 0.075 Uiso 1 1 calc R . . H10B H 0.8203 0.2643 0.8288 0.075 Uiso 1 1 calc R . . Mn2 Mn 0.25655(4) 0.498075(18) 0.01935(6) 0.04169(17) Uani 1 1 d . . . O12 O 0.0691(2) 0.51315(9) -0.1092(3) 0.0505(6) Uani 1 1 d . . . O22 O 0.2403(2) 0.55126(9) 0.1573(3) 0.0542(7) Uani 1 1 d . . . O32 O 0.4241(2) 0.50213(9) 0.2498(3) 0.0520(7) Uani 1 1 d . . . O42 O 0.3815(2) 0.46092(10) -0.0056(3) 0.0628(8) Uani 1 1 d . . . O52 O 0.1667(2) 0.46477(9) -0.2043(3) 0.0538(7) Uani 1 1 d . . . O62 O 0.2779(3) 0.55943(12) -0.0750(4) 0.0693(9) Uani 1 1 d D . . H5W H 0.261(5) 0.5615(17) -0.158(3) 0.104 Uiso 1 1 d D . . H6W H 0.310(4) 0.5823(13) -0.036(5) 0.104 Uiso 1 1 d D . . O72 O 0.2342(3) 0.43554(11) 0.1095(4) 0.0687(9) Uani 1 1 d D . . H7W H 0.196(4) 0.4163(15) 0.055(4) 0.103 Uiso 1 1 d D . . H8W H 0.258(4) 0.4284(16) 0.190(3) 0.103 Uiso 1 1 d D . . C12 C 0.0509(4) 0.55583(16) -0.0555(5) 0.0707(13) Uani 1 1 d . . . H12A H -0.0263 0.5574 -0.0893 0.085 Uiso 1 1 calc R . . H12B H 0.0658 0.5831 -0.0957 0.085 Uiso 1 1 calc R . . C22 C 0.1299(4) 0.55543(16) 0.1172(5) 0.0687(13) Uani 1 1 d . . . H22A H 0.1226 0.5844 0.1585 0.082 Uiso 1 1 calc R . . H22B H 0.1131 0.5290 0.1579 0.082 Uiso 1 1 calc R . . C32 C 0.3283(3) 0.54848(14) 0.3188(4) 0.0592(11) Uani 1 1 d . . . H32A H 0.3166 0.5216 0.3636 0.071 Uiso 1 1 calc R . . H32B H 0.3299 0.5769 0.3702 0.071 Uiso 1 1 calc R . . C42 C 0.4360(3) 0.54321(15) 0.3348(5) 0.0589(11) Uani 1 1 d . . . H42A H 0.4493 0.5708 0.2943 0.071 Uiso 1 1 calc R . . H42B H 0.4987 0.5396 0.4418 0.071 Uiso 1 1 calc R . . C52 C 0.5150(3) 0.49428(18) 0.2380(5) 0.0741(14) Uani 1 1 d . . . H52A H 0.5845 0.4891 0.3388 0.089 Uiso 1 1 calc R . . H52B H 0.5246 0.5214 0.1919 0.089 Uiso 1 1 calc R . . C62 C 0.4852(3) 0.45151(19) 0.1395(5) 0.0790(15) Uani 1 1 d . . . H62A H 0.5436 0.4450 0.1263 0.095 Uiso 1 1 calc R . . H62B H 0.4774 0.4243 0.1871 0.095 Uiso 1 1 calc R . . C72 C 0.3320(4) 0.42227(16) -0.1084(5) 0.0714(13) Uani 1 1 d . . . H72A H 0.3194 0.3964 -0.0611 0.086 Uiso 1 1 calc R . . H72B H 0.3817 0.4113 -0.1336 0.086 Uiso 1 1 calc R . . C82 C 0.2242(4) 0.43774(16) -0.2488(5) 0.0661(12) Uani 1 1 d . . . H82A H 0.2374 0.4567 -0.3116 0.079 Uiso 1 1 calc R . . H82B H 0.1794 0.4105 -0.3081 0.079 Uiso 1 1 calc R . . C92 C 0.0477(3) 0.46708(15) -0.3059(4) 0.0584(11) Uani 1 1 d . . . H92A H 0.0146 0.4403 -0.2899 0.070 Uiso 1 1 calc R . . H92B H 0.0229 0.4667 -0.4116 0.070 Uiso 1 1 calc R . . C102 C 0.0137(4) 0.51216(16) -0.2719(4) 0.0627(12) Uani 1 1 d . . . H10C H 0.0363 0.5390 -0.3036 0.075 Uiso 1 1 calc R . . H10D H -0.0672 0.5132 -0.3260 0.075 Uiso 1 1 calc R . . N1 N 0.4452(3) 0.15936(13) 0.0446(4) 0.0522(9) Uani 1 1 d . . . O81 O 0.4242(3) 0.14718(13) -0.0790(4) 0.0906(11) Uani 1 1 d . . . O91 O 0.4999(3) 0.19446(13) 0.1115(5) 0.1029(12) Uani 1 1 d . . . O101 O 0.4070(3) 0.13569(13) 0.1004(4) 0.0870(11) Uani 1 1 d . . . N2 N 0.1876(3) 0.58908(13) -0.4358(4) 0.0549(9) Uani 1 1 d . . . O82 O 0.1883(3) 0.59985(13) -0.5443(4) 0.0947(12) Uani 1 1 d . . . O92 O 0.2328(3) 0.55279(12) -0.3615(4) 0.0818(10) Uani 1 1 d . . . O102 O 0.1384(3) 0.61450(13) -0.3995(4) 0.0916(11) Uani 1 1 d . . . N3 N 0.5647(3) 0.33940(13) 0.9425(4) 0.0559(9) Uani 1 1 d . . . O83 O 0.5676(3) 0.35386(13) 1.0509(4) 0.0856(10) Uani 1 1 d . . . O93 O 0.5123(3) 0.30390(13) 0.8693(4) 0.1008(12) Uani 1 1 d . . . O103 O 0.6208(3) 0.35971(12) 0.9070(4) 0.0798(10) Uani 1 1 d . . . N4 N 0.3057(3) 0.40916(12) 0.4665(4) 0.0541(9) Uani 1 1 d . . . O84 O 0.3307(3) 0.39313(12) 0.5885(4) 0.0808(10) Uani 1 1 d . . . O94 O 0.2469(3) 0.44386(13) 0.4067(4) 0.1050(13) Uani 1 1 d . . . O104 O 0.3457(3) 0.39035(12) 0.4031(3) 0.0740(9) Uani 1 1 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 Mn1 0.0388(4) 0.0435(4) 0.0444(4) 0.0065(3) 0.0244(3) 0.0056(3) O11 0.0465(16) 0.0568(17) 0.0512(17) 0.0040(13) 0.0284(14) -0.0014(13) O21 0.0458(17) 0.0597(17) 0.0493(17) 0.0118(13) 0.0272(14) 0.0061(13) O31 0.0422(16) 0.0519(17) 0.0508(17) 0.0090(12) 0.0238(14) 0.0062(12) O41 0.0535(17) 0.0570(17) 0.0583(17) 0.0037(14) 0.0316(15) -0.0047(14) O51 0.0454(17) 0.0687(18) 0.0534(16) 0.0188(14) 0.0265(15) 0.0036(13) O61 0.081(2) 0.059(2) 0.0574(19) 0.0043(15) 0.0424(19) 0.0206(16) O71 0.078(2) 0.061(2) 0.0551(19) 0.0052(16) 0.0352(19) 0.0267(16) C11 0.049(3) 0.069(3) 0.072(3) 0.010(2) 0.031(3) -0.010(2) C21 0.056(3) 0.082(3) 0.068(3) 0.017(2) 0.038(3) -0.002(2) C31 0.069(3) 0.055(3) 0.052(3) 0.0117(19) 0.036(2) 0.005(2) C41 0.054(3) 0.054(3) 0.046(2) 0.0070(19) 0.020(2) 0.007(2) C51 0.043(3) 0.087(3) 0.051(3) 0.003(2) 0.018(2) -0.004(2) C61 0.053(3) 0.077(3) 0.064(3) 0.003(2) 0.027(3) -0.017(2) C71 0.069(3) 0.062(3) 0.071(3) 0.007(2) 0.041(3) -0.009(2) C81 0.076(3) 0.066(3) 0.069(3) 0.021(2) 0.047(3) 0.003(2) C91 0.050(3) 0.072(3) 0.034(2) 0.009(2) 0.020(2) 0.012(2) C101 0.048(3) 0.085(3) 0.039(2) 0.000(2) 0.017(2) 0.000(2) Mn2 0.0376(4) 0.0443(4) 0.0413(4) -0.0016(3) 0.0222(3) 0.0000(3) O12 0.0419(15) 0.0612(17) 0.0453(16) 0.0027(13) 0.0238(13) 0.0077(13) O22 0.0506(17) 0.0584(18) 0.0535(17) -0.0061(13) 0.0306(15) -0.0014(14) O32 0.0424(16) 0.0587(18) 0.0494(16) -0.0101(13) 0.0241(14) -0.0035(13) O42 0.0492(17) 0.0726(19) 0.0548(17) -0.0101(15) 0.0240(15) 0.0077(14) O52 0.0426(17) 0.0648(17) 0.0465(15) -0.0074(12) 0.0220(14) 0.0058(13) O62 0.086(2) 0.067(2) 0.057(2) -0.0057(16) 0.044(2) -0.0245(18) O72 0.075(2) 0.062(2) 0.0504(17) 0.0071(16) 0.0262(19) -0.0195(17) C12 0.057(3) 0.074(3) 0.078(3) -0.005(3) 0.038(3) 0.015(2) C22 0.065(3) 0.077(3) 0.078(3) -0.012(3) 0.050(3) 0.006(2) C32 0.073(3) 0.054(3) 0.048(2) -0.011(2) 0.034(2) -0.004(2) C42 0.061(3) 0.058(3) 0.049(2) -0.006(2) 0.027(2) -0.014(2) C52 0.041(3) 0.107(4) 0.062(3) -0.006(3) 0.023(2) 0.010(2) C62 0.045(3) 0.112(4) 0.057(3) -0.013(3) 0.017(2) 0.020(3) C72 0.068(3) 0.077(3) 0.065(3) -0.013(3) 0.037(3) 0.012(3) C82 0.069(3) 0.069(3) 0.061(3) -0.012(2) 0.038(3) 0.008(2) C92 0.051(3) 0.068(3) 0.043(2) 0.005(2) 0.020(2) -0.004(2) C102 0.055(3) 0.073(3) 0.045(2) 0.009(2) 0.021(2) 0.010(2) N1 0.051(2) 0.047(2) 0.052(2) 0.0044(18) 0.0262(19) 0.0081(17) O81 0.117(3) 0.094(3) 0.081(2) -0.007(2) 0.070(2) 0.011(2) O91 0.092(3) 0.072(2) 0.110(3) -0.027(2) 0.040(2) -0.031(2) O101 0.090(3) 0.102(3) 0.064(2) 0.0163(19) 0.043(2) -0.017(2) N2 0.055(2) 0.048(2) 0.049(2) -0.0015(18) 0.0235(19) -0.0044(18) O82 0.114(3) 0.107(3) 0.085(3) 0.015(2) 0.071(3) -0.014(2) O92 0.100(3) 0.070(2) 0.073(2) 0.0178(18) 0.050(2) 0.033(2) O102 0.113(3) 0.082(2) 0.075(2) 0.0031(18) 0.052(2) 0.042(2) N3 0.052(2) 0.056(2) 0.051(2) 0.0109(18) 0.0253(19) 0.0074(19) O83 0.099(3) 0.103(3) 0.078(2) 0.002(2) 0.065(2) 0.016(2) O93 0.090(3) 0.067(2) 0.109(3) -0.019(2) 0.039(2) -0.032(2) O103 0.102(3) 0.078(2) 0.072(2) 0.0030(17) 0.058(2) -0.010(2) N4 0.048(2) 0.046(2) 0.057(2) 0.0001(18) 0.0241(19) -0.0016(17) O84 0.099(3) 0.087(2) 0.076(2) 0.0114(19) 0.062(2) 0.0080(19) O94 0.093(3) 0.079(2) 0.122(3) 0.023(2) 0.051(2) 0.041(2) O104 0.083(2) 0.086(2) 0.0561(19) -0.0035(17) 0.0426(18) 0.0178(18) _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 Mn1 O61 2.127(3) . ? Mn1 O71 2.137(3) . ? Mn1 O51 2.167(3) . ? Mn1 O21 2.243(3) . ? Mn1 O31 2.257(3) . ? Mn1 O41 2.274(3) . ? Mn1 O11 2.279(3) . ? O11 C101 1.438(4) . ? O11 C11 1.438(4) . ? O21 C31 1.428(5) . ? O21 C21 1.436(5) . ? O31 C51 1.434(5) . ? O31 C41 1.438(4) . ? O41 C71 1.424(5) . ? O41 C61 1.442(5) . ? O51 C81 1.424(4) . ? O51 C91 1.429(4) . ? O61 H1W 0.77(2) . ? O61 H2W 0.77(2) . ? O71 H3W 0.77(2) . ? O71 H4W 0.76(2) . ? C11 C21 1.493(6) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C31 C41 1.501(5) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C51 C61 1.499(6) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C71 C81 1.497(6) . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C81 H81A 0.9700 . ? C81 H81B 0.9700 . ? C91 C101 1.500(6) . ? C91 H91A 0.9700 . ? C91 H91B 0.9700 . ? C101 H10A 0.9700 . ? C101 H10B 0.9700 . ? Mn2 O62 2.128(3) . ? Mn2 O72 2.136(3) . ? Mn2 O52 2.169(3) . ? Mn2 O22 2.228(3) . ? Mn2 O32 2.250(3) . ? Mn2 O42 2.270(3) . ? Mn2 O12 2.285(3) . ? O12 C12 1.433(5) . ? O12 C102 1.436(4) . ? O22 C22 1.420(5) . ? O22 C32 1.437(4) . ? O32 C42 1.427(5) . ? O32 C52 1.435(5) . ? O42 C72 1.418(5) . ? O42 C62 1.428(5) . ? O52 C82 1.418(4) . ? O52 C92 1.420(5) . ? O62 H5W 0.78(2) . ? O62 H6W 0.77(2) . ? O72 H7W 0.75(2) . ? O72 H8W 0.75(2) . ? C12 C22 1.508(5) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C32 C42 1.500(5) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C52 C62 1.497(6) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C72 C82 1.475(6) . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C82 H82A 0.9700 . ? C82 H82B 0.9700 . ? C92 C102 1.495(6) . ? C92 H92A 0.9700 . ? C92 H92B 0.9700 . ? C102 H10C 0.9700 . ? C102 H10D 0.9700 . ? N1 O91 1.214(4) . ? N1 O81 1.228(4) . ? N1 O101 1.235(4) . ? N2 O82 1.216(4) . ? N2 O92 1.231(4) . ? N2 O102 1.238(4) . ? N3 O83 1.216(4) . ? N3 O93 1.231(5) . ? N3 O103 1.238(4) . ? N4 O94 1.215(4) . ? N4 O84 1.225(4) . ? N4 O104 1.255(4) . ? 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 O61 Mn1 O71 177.36(11) . . ? O61 Mn1 O51 89.36(12) . . ? O71 Mn1 O51 88.15(11) . . ? O61 Mn1 O21 83.21(12) . . ? O71 Mn1 O21 99.33(12) . . ? O51 Mn1 O21 143.75(10) . . ? O61 Mn1 O31 96.79(12) . . ? O71 Mn1 O31 84.69(12) . . ? O51 Mn1 O31 143.54(10) . . ? O21 Mn1 O31 72.69(10) . . ? O61 Mn1 O41 87.91(12) . . ? O71 Mn1 O41 90.42(12) . . ? O51 Mn1 O41 70.77(10) . . ? O21 Mn1 O41 143.74(10) . . ? O31 Mn1 O41 73.59(10) . . ? O61 Mn1 O11 91.53(13) . . ? O71 Mn1 O11 88.55(12) . . ? O51 Mn1 O11 71.66(10) . . ? O21 Mn1 O11 73.12(10) . . ? O31 Mn1 O11 143.50(10) . . ? O41 Mn1 O11 142.43(10) . . ? C101 O11 C11 113.7(3) . . ? C101 O11 Mn1 110.9(2) . . ? C11 O11 Mn1 111.3(2) . . ? C31 O21 C21 115.9(3) . . ? C31 O21 Mn1 113.5(2) . . ? C21 O21 Mn1 113.4(2) . . ? C51 O31 C41 115.0(3) . . ? C51 O31 Mn1 111.0(2) . . ? C41 O31 Mn1 112.9(2) . . ? C71 O41 C61 114.4(3) . . ? C71 O41 Mn1 111.8(2) . . ? C61 O41 Mn1 111.7(2) . . ? C81 O51 C91 118.7(3) . . ? C81 O51 Mn1 121.3(2) . . ? C91 O51 Mn1 119.5(2) . . ? Mn1 O61 H1W 119(4) . . ? Mn1 O61 H2W 132(4) . . ? H1W O61 H2W 103(3) . . ? Mn1 O71 H3W 120(4) . . ? Mn1 O71 H4W 120(4) . . ? H3W O71 H4W 106(3) . . ? O11 C11 C21 107.2(3) . . ? O11 C11 H11A 110.3 . . ? C21 C11 H11A 110.3 . . ? O11 C11 H11B 110.3 . . ? C21 C11 H11B 110.3 . . ? H11A C11 H11B 108.5 . . ? O21 C21 C11 107.0(3) . . ? O21 C21 H21A 110.3 . . ? C11 C21 H21A 110.3 . . ? O21 C21 H21B 110.3 . . ? C11 C21 H21B 110.3 . . ? H21A C21 H21B 108.6 . . ? O21 C31 C41 106.4(3) . . ? O21 C31 H31A 110.5 . . ? C41 C31 H31A 110.5 . . ? O21 C31 H31B 110.5 . . ? C41 C31 H31B 110.5 . . ? H31A C31 H31B 108.6 . . ? O31 C41 C31 106.5(3) . . ? O31 C41 H41A 110.4 . . ? C31 C41 H41A 110.4 . . ? O31 C41 H41B 110.4 . . ? C31 C41 H41B 110.4 . . ? H41A C41 H41B 108.6 . . ? O31 C51 C61 106.7(3) . . ? O31 C51 H51A 110.4 . . ? C61 C51 H51A 110.4 . . ? O31 C51 H51B 110.4 . . ? C61 C51 H51B 110.4 . . ? H51A C51 H51B 108.6 . . ? O41 C61 C51 107.0(3) . . ? O41 C61 H61A 110.3 . . ? C51 C61 H61A 110.3 . . ? O41 C61 H61B 110.3 . . ? C51 C61 H61B 110.3 . . ? H61A C61 H61B 108.6 . . ? O41 C71 C81 107.2(3) . . ? O41 C71 H71A 110.3 . . ? C81 C71 H71A 110.3 . . ? O41 C71 H71B 110.3 . . ? C81 C71 H71B 110.3 . . ? H71A C71 H71B 108.5 . . ? O51 C81 C71 108.0(3) . . ? O51 C81 H81A 110.1 . . ? C71 C81 H81A 110.1 . . ? O51 C81 H81B 110.1 . . ? C71 C81 H81B 110.1 . . ? H81A C81 H81B 108.4 . . ? O51 C91 C101 106.6(3) . . ? O51 C91 H91A 110.4 . . ? C101 C91 H91A 110.4 . . ? O51 C91 H91B 110.4 . . ? C101 C91 H91B 110.4 . . ? H91A C91 H91B 108.6 . . ? O11 C101 C91 106.0(3) . . ? O11 C101 H10A 110.5 . . ? C91 C101 H10A 110.5 . . ? O11 C101 H10B 110.5 . . ? C91 C101 H10B 110.5 . . ? H10A C101 H10B 108.7 . . ? O62 Mn2 O72 178.64(12) . . ? O62 Mn2 O52 89.34(11) . . ? O72 Mn2 O52 89.36(12) . . ? O62 Mn2 O22 82.60(12) . . ? O72 Mn2 O22 98.70(12) . . ? O52 Mn2 O22 143.35(10) . . ? O62 Mn2 O32 96.43(12) . . ? O72 Mn2 O32 84.38(12) . . ? O52 Mn2 O32 143.65(10) . . ? O22 Mn2 O32 72.96(10) . . ? O62 Mn2 O42 87.95(13) . . ? O72 Mn2 O42 91.23(14) . . ? O52 Mn2 O42 70.88(10) . . ? O22 Mn2 O42 143.78(11) . . ? O32 Mn2 O42 73.49(10) . . ? O62 Mn2 O12 91.29(13) . . ? O72 Mn2 O12 88.68(13) . . ? O52 Mn2 O12 71.24(10) . . ? O22 Mn2 O12 73.26(10) . . ? O32 Mn2 O12 143.98(10) . . ? O42 Mn2 O12 142.12(10) . . ? C12 O12 C102 113.8(3) . . ? C12 O12 Mn2 111.1(2) . . ? C102 O12 Mn2 110.7(2) . . ? C22 O22 C32 115.3(3) . . ? C22 O22 Mn2 114.0(2) . . ? C32 O22 Mn2 113.5(2) . . ? C42 O32 C52 114.6(3) . . ? C42 O32 Mn2 113.0(2) . . ? C52 O32 Mn2 111.6(2) . . ? C72 O42 C62 116.0(3) . . ? C72 O42 Mn2 111.8(3) . . ? C62 O42 Mn2 112.1(2) . . ? C82 O52 C92 118.4(3) . . ? C82 O52 Mn2 121.1(2) . . ? C92 O52 Mn2 120.4(2) . . ? Mn2 O62 H5W 125(3) . . ? Mn2 O62 H6W 130(3) . . ? H5W O62 H6W 104(3) . . ? Mn2 O72 H7W 119(4) . . ? Mn2 O72 H8W 131(4) . . ? H7W O72 H8W 109(3) . . ? O12 C12 C22 107.6(3) . . ? O12 C12 H12A 110.2 . . ? C22 C12 H12A 110.2 . . ? O12 C12 H12B 110.2 . . ? C22 C12 H12B 110.2 . . ? H12A C12 H12B 108.5 . . ? O22 C22 C12 106.8(3) . . ? O22 C22 H22A 110.4 . . ? C12 C22 H22A 110.4 . . ? O22 C22 H22B 110.4 . . ? C12 C22 H22B 110.4 . . ? H22A C22 H22B 108.6 . . ? O22 C32 C42 106.4(3) . . ? O22 C32 H32A 110.4 . . ? C42 C32 H32A 110.4 . . ? O22 C32 H32B 110.4 . . ? C42 C32 H32B 110.4 . . ? H32A C32 H32B 108.6 . . ? O32 C42 C32 106.6(3) . . ? O32 C42 H42A 110.4 . . ? C32 C42 H42A 110.4 . . ? O32 C42 H42B 110.4 . . ? C32 C42 H42B 110.4 . . ? H42A C42 H42B 108.6 . . ? O32 C52 C62 106.8(4) . . ? O32 C52 H52A 110.4 . . ? C62 C52 H52A 110.4 . . ? O32 C52 H52B 110.4 . . ? C62 C52 H52B 110.4 . . ? H52A C52 H52B 108.6 . . ? O42 C62 C52 107.7(4) . . ? O42 C62 H62A 110.2 . . ? C52 C62 H62A 110.2 . . ? O42 C62 H62B 110.2 . . ? C52 C62 H62B 110.2 . . ? H62A C62 H62B 108.5 . . ? O42 C72 C82 108.7(4) . . ? O42 C72 H72A 109.9 . . ? C82 C72 H72A 109.9 . . ? O42 C72 H72B 109.9 . . ? C82 C72 H72B 109.9 . . ? H72A C72 H72B 108.3 . . ? O52 C82 C72 108.0(3) . . ? O52 C82 H82A 110.1 . . ? C72 C82 H82A 110.1 . . ? O52 C82 H82B 110.1 . . ? C72 C82 H82B 110.1 . . ? H82A C82 H82B 108.4 . . ? O52 C92 C102 106.9(3) . . ? O52 C92 H92A 110.3 . . ? C102 C92 H92A 110.3 . . ? O52 C92 H92B 110.3 . . ? C102 C92 H92B 110.3 . . ? H92A C92 H92B 108.6 . . ? O12 C102 C92 106.6(3) . . ? O12 C102 H10C 110.4 . . ? C92 C102 H10C 110.4 . . ? O12 C102 H10D 110.4 . . ? C92 C102 H10D 110.4 . . ? H10C C102 H10D 108.6 . . ? O91 N1 O81 122.1(4) . . ? O91 N1 O101 119.2(4) . . ? O81 N1 O101 118.7(4) . . ? O82 N2 O92 121.8(4) . . ? O82 N2 O102 119.9(4) . . ? O92 N2 O102 118.3(4) . . ? O83 N3 O93 123.2(4) . . ? O83 N3 O103 119.2(4) . . ? O93 N3 O103 117.5(4) . . ? O94 N4 O84 122.7(4) . . ? O94 N4 O104 118.1(4) . . ? O84 N4 O104 119.1(4) . . ? 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 O61 Mn1 O11 C101 62.9(3) . . . . ? O71 Mn1 O11 C101 -114.5(3) . . . . ? O51 Mn1 O11 C101 -26.0(2) . . . . ? O21 Mn1 O11 C101 145.3(3) . . . . ? O31 Mn1 O11 C101 166.5(2) . . . . ? O41 Mn1 O11 C101 -25.7(3) . . . . ? O61 Mn1 O11 C11 -64.8(3) . . . . ? O71 Mn1 O11 C11 117.9(3) . . . . ? O51 Mn1 O11 C11 -153.6(3) . . . . ? O21 Mn1 O11 C11 17.6(2) . . . . ? O31 Mn1 O11 C11 38.8(3) . . . . ? O41 Mn1 O11 C11 -153.3(2) . . . . ? O61 Mn1 O21 C31 -116.5(3) . . . . ? O71 Mn1 O21 C31 64.2(3) . . . . ? O51 Mn1 O21 C31 163.9(2) . . . . ? O31 Mn1 O21 C31 -17.2(2) . . . . ? O41 Mn1 O21 C31 -39.5(3) . . . . ? O11 Mn1 O21 C31 149.8(3) . . . . ? O61 Mn1 O21 C21 108.5(3) . . . . ? O71 Mn1 O21 C21 -70.8(3) . . . . ? O51 Mn1 O21 C21 28.9(3) . . . . ? O31 Mn1 O21 C21 -152.2(3) . . . . ? O41 Mn1 O21 C21 -174.5(2) . . . . ? O11 Mn1 O21 C21 14.8(3) . . . . ? O61 Mn1 O31 C51 -65.9(3) . . . . ? O71 Mn1 O31 C51 111.9(3) . . . . ? O51 Mn1 O31 C51 32.3(3) . . . . ? O21 Mn1 O31 C51 -146.5(3) . . . . ? O41 Mn1 O31 C51 19.9(2) . . . . ? O11 Mn1 O31 C51 -167.7(2) . . . . ? O61 Mn1 O31 C41 65.0(2) . . . . ? O71 Mn1 O31 C41 -117.2(2) . . . . ? O51 Mn1 O31 C41 163.1(2) . . . . ? O21 Mn1 O31 C41 -15.7(2) . . . . ? O41 Mn1 O31 C41 150.8(2) . . . . ? O11 Mn1 O31 C41 -36.9(3) . . . . ? O61 Mn1 O41 C71 -119.4(3) . . . . ? O71 Mn1 O41 C71 58.6(3) . . . . ? O51 Mn1 O41 C71 -29.3(3) . . . . ? O21 Mn1 O41 C71 165.1(2) . . . . ? O31 Mn1 O41 C71 142.9(3) . . . . ? O11 Mn1 O41 C71 -29.6(3) . . . . ? O61 Mn1 O41 C61 110.9(3) . . . . ? O71 Mn1 O41 C61 -71.1(3) . . . . ? O51 Mn1 O41 C61 -159.0(3) . . . . ? O21 Mn1 O41 C61 35.4(3) . . . . ? O31 Mn1 O41 C61 13.2(3) . . . . ? O11 Mn1 O41 C61 -159.3(2) . . . . ? O61 Mn1 O51 C81 91.4(3) . . . . ? O71 Mn1 O51 C81 -87.7(3) . . . . ? O21 Mn1 O51 C81 169.0(2) . . . . ? O31 Mn1 O51 C81 -9.2(4) . . . . ? O41 Mn1 O51 C81 3.4(3) . . . . ? O11 Mn1 O51 C81 -176.8(3) . . . . ? O61 Mn1 O51 C91 -96.4(3) . . . . ? O71 Mn1 O51 C91 84.5(3) . . . . ? O21 Mn1 O51 C91 -18.8(3) . . . . ? O31 Mn1 O51 C91 163.0(2) . . . . ? O41 Mn1 O51 C91 175.6(3) . . . . ? O11 Mn1 O51 C91 -4.5(3) . . . . ? C101 O11 C11 C21 -172.0(3) . . . . ? Mn1 O11 C11 C21 -45.9(4) . . . . ? C31 O21 C21 C11 -177.3(3) . . . . ? Mn1 O21 C21 C11 -43.4(4) . . . . ? O11 C11 C21 O21 58.4(4) . . . . ? C21 O21 C31 C41 179.3(3) . . . . ? Mn1 O21 C31 C41 45.5(4) . . . . ? C51 O31 C41 C31 172.8(3) . . . . ? Mn1 O31 C41 C31 44.0(4) . . . . ? O21 C31 C41 O31 -57.7(4) . . . . ? C41 O31 C51 C61 -178.6(3) . . . . ? Mn1 O31 C51 C61 -48.8(4) . . . . ? C71 O41 C61 C51 -171.0(3) . . . . ? Mn1 O41 C61 C51 -42.7(4) . . . . ? O31 C51 C61 O41 60.4(5) . . . . ? C61 O41 C71 C81 177.6(3) . . . . ? Mn1 O41 C71 C81 49.4(4) . . . . ? C91 O51 C81 C71 -151.2(4) . . . . ? Mn1 O51 C81 C71 21.1(4) . . . . ? O41 C71 C81 O51 -44.6(5) . . . . ? C81 O51 C91 C101 -155.4(3) . . . . ? Mn1 O51 C91 C101 32.2(4) . . . . ? C11 O11 C101 C91 176.7(3) . . . . ? Mn1 O11 C101 C91 50.4(4) . . . . ? O51 C91 C101 O11 -52.3(4) . . . . ? O62 Mn2 O12 C12 -65.4(3) . . . . ? O72 Mn2 O12 C12 116.0(3) . . . . ? O52 Mn2 O12 C12 -154.3(3) . . . . ? O22 Mn2 O12 C12 16.5(2) . . . . ? O32 Mn2 O12 C12 37.4(3) . . . . ? O42 Mn2 O12 C12 -153.7(2) . . . . ? O62 Mn2 O12 C102 62.0(3) . . . . ? O72 Mn2 O12 C102 -116.6(3) . . . . ? O52 Mn2 O12 C102 -26.8(2) . . . . ? O22 Mn2 O12 C102 143.9(3) . . . . ? O32 Mn2 O12 C102 164.8(2) . . . . ? O42 Mn2 O12 C102 -26.3(3) . . . . ? O62 Mn2 O22 C22 109.6(3) . . . . ? O72 Mn2 O22 C22 -70.0(3) . . . . ? O52 Mn2 O22 C22 30.8(3) . . . . ? O32 Mn2 O22 C22 -151.3(3) . . . . ? O42 Mn2 O22 C22 -174.2(2) . . . . ? O12 Mn2 O22 C22 16.0(2) . . . . ? O62 Mn2 O22 C32 -115.7(3) . . . . ? O72 Mn2 O22 C32 64.8(3) . . . . ? O52 Mn2 O22 C32 165.5(2) . . . . ? O32 Mn2 O22 C32 -16.6(2) . . . . ? O42 Mn2 O22 C32 -39.5(3) . . . . ? O12 Mn2 O22 C32 150.7(3) . . . . ? O62 Mn2 O32 C42 64.1(2) . . . . ? O72 Mn2 O32 C42 -117.0(3) . . . . ? O52 Mn2 O32 C42 161.8(2) . . . . ? O22 Mn2 O32 C42 -16.1(2) . . . . ? O42 Mn2 O32 C42 150.0(2) . . . . ? O12 Mn2 O32 C42 -37.1(3) . . . . ? O62 Mn2 O32 C52 -66.8(3) . . . . ? O72 Mn2 O32 C52 112.1(3) . . . . ? O52 Mn2 O32 C52 30.9(3) . . . . ? O22 Mn2 O32 C52 -147.0(3) . . . . ? O42 Mn2 O32 C52 19.2(3) . . . . ? O12 Mn2 O32 C52 -167.9(2) . . . . ? O62 Mn2 O42 C72 -117.1(3) . . . . ? O72 Mn2 O42 C72 61.8(3) . . . . ? O52 Mn2 O42 C72 -27.1(3) . . . . ? O22 Mn2 O42 C72 168.4(2) . . . . ? O32 Mn2 O42 C72 145.6(3) . . . . ? O12 Mn2 O42 C72 -27.6(3) . . . . ? O62 Mn2 O42 C62 110.6(3) . . . . ? O72 Mn2 O42 C62 -70.5(3) . . . . ? O52 Mn2 O42 C62 -159.4(3) . . . . ? O22 Mn2 O42 C62 36.1(4) . . . . ? O32 Mn2 O42 C62 13.3(3) . . . . ? O12 Mn2 O42 C62 -159.9(3) . . . . ? O62 Mn2 O52 C82 90.0(3) . . . . ? O72 Mn2 O52 C82 -89.6(3) . . . . ? O22 Mn2 O52 C82 166.6(2) . . . . ? O32 Mn2 O52 C82 -10.0(3) . . . . ? O42 Mn2 O52 C82 1.9(3) . . . . ? O12 Mn2 O52 C82 -178.4(3) . . . . ? O62 Mn2 O52 C92 -94.1(3) . . . . ? O72 Mn2 O52 C92 86.3(3) . . . . ? O22 Mn2 O52 C92 -17.5(3) . . . . ? O32 Mn2 O52 C92 165.9(2) . . . . ? O42 Mn2 O52 C92 177.9(3) . . . . ? O12 Mn2 O52 C92 -2.5(2) . . . . ? C102 O12 C12 C22 -170.0(3) . . . . ? Mn2 O12 C12 C22 -44.2(4) . . . . ? C32 O22 C22 C12 -177.8(3) . . . . ? Mn2 O22 C22 C12 -43.9(4) . . . . ? O12 C12 C22 O22 57.7(5) . . . . ? C22 O22 C32 C42 178.8(3) . . . . ? Mn2 O22 C32 C42 44.6(4) . . . . ? C52 O32 C42 C32 173.5(3) . . . . ? Mn2 O32 C42 C32 44.2(3) . . . . ? O22 C32 C42 O32 -57.2(4) . . . . ? C42 O32 C52 C62 -177.2(3) . . . . ? Mn2 O32 C52 C62 -47.2(4) . . . . ? C72 O42 C62 C52 -172.3(4) . . . . ? Mn2 O42 C62 C52 -42.1(4) . . . . ? O32 C52 C62 O42 58.8(5) . . . . ? C62 O42 C72 C82 177.8(4) . . . . ? Mn2 O42 C72 C82 47.5(4) . . . . ? C92 O52 C82 C72 -154.1(4) . . . . ? Mn2 O52 C82 C72 21.9(4) . . . . ? O42 C72 C82 O52 -44.1(5) . . . . ? C82 O52 C92 C102 -154.5(3) . . . . ? Mn2 O52 C92 C102 29.5(4) . . . . ? C12 O12 C102 C92 176.3(3) . . . . ? Mn2 O12 C102 C92 50.3(4) . . . . ? O52 C92 C102 O12 -50.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.339 _refine_diff_density_min -0.282 _refine_diff_density_rms 0.055 data_k03126 _audit_creation_method SHELXL-97 _chemical_name_systematic ; diaqua(15-crown-5)manganese(II) nitrate ; _chemical_formula_moiety '(C10 H24 O7 Mn 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Mn N2 O13' _chemical_formula_weight 435.25 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' 'Mn' 'Mn' 0.3368 0.7283 '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 14.647(3) _cell_length_b 14.127(3) _cell_length_c 25.823(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.22(3) _cell_angle_gamma 90.00 _cell_volume 5311.8(18) _cell_formula_units_Z 12 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 22164 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.633 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2724 _exptl_absorpt_coefficient_mu 0.816 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8220 _exptl_absorpt_correction_T_max 0.9229 _exptl_absorpt_process_details 'SCALEPACK (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_standards_decay_% <1 _diffrn_reflns_number 43531 _diffrn_reflns_av_R_equivalents 0.1167 _diffrn_reflns_av_sigmaI/netI 0.1078 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.40 _diffrn_reflns_theta_max 27.47 _reflns_number_total 12135 _reflns_number_gt 5238 _reflns_threshold_expression >2\s(I) _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material ; SHELX97-2 (Sheldrick, 1997) and local procedures ; _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^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 12135 _refine_ls_number_parameters 740 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1595 _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_ref 0.1264 _refine_ls_wR_factor_gt 0.0959 _refine_ls_goodness_of_fit_ref 0.929 _refine_ls_restrained_S_all 0.928 _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 Mn1_1 Mn 0.25778(3) 0.49990(4) 0.011289(18) 0.01541(15) Uani 1 1 d . . . O1_1 O 0.38237(15) 0.53012(17) -0.03259(8) 0.0181(6) Uani 1 1 d . . . O2_1 O 0.34469(15) 0.60558(17) 0.05932(8) 0.0178(6) Uani 1 1 d . . . O3_1 O 0.20129(15) 0.50939(16) 0.08902(8) 0.0179(6) Uani 1 1 d . . . O4_1 O 0.11514(15) 0.43189(17) -0.00019(8) 0.0206(6) Uani 1 1 d . . . O5_1 O 0.23779(15) 0.43149(16) -0.06492(8) 0.0198(6) Uani 1 1 d . . . O6_1 O 0.32081(19) 0.37268(18) 0.04059(9) 0.0250(7) Uani 1 1 d D . . H6W1_1 H 0.336(3) 0.337(2) 0.0196(10) 0.037 Uiso 1 1 d D . . H6W2_1 H 0.338(2) 0.354(2) 0.0680(8) 0.037 Uiso 1 1 d D . . O7_1 O 0.19628(18) 0.62579(18) -0.02088(9) 0.0240(7) Uani 1 1 d D . . H7W1_1 H 0.179(2) 0.672(2) -0.0066(11) 0.036 Uiso 1 1 d D . . H7W2_1 H 0.164(2) 0.625(2) -0.0483(9) 0.036 Uiso 1 1 d D . . C1_1 C 0.4290(2) 0.6149(3) -0.01341(12) 0.0207(9) Uani 1 1 d . . . H1A_1 H 0.3935 0.6716 -0.0259 0.025 Uiso 1 1 calc R . . H1B_1 H 0.4906 0.6185 -0.0257 0.025 Uiso 1 1 calc R . . C2_1 C 0.4372(2) 0.6099(3) 0.04544(12) 0.0229(9) Uani 1 1 d . . . H2A_1 H 0.4722 0.5530 0.0581 0.028 Uiso 1 1 calc R . . H2B_1 H 0.4691 0.6667 0.0609 0.028 Uiso 1 1 calc R . . C3_1 C 0.3379(2) 0.5940(3) 0.11414(12) 0.0193(9) Uani 1 1 d . . . H3A_1 H 0.3666 0.6482 0.1341 0.023 Uiso 1 1 calc R . . H3B_1 H 0.3688 0.5350 0.1272 0.023 Uiso 1 1 calc R . . C4_1 C 0.2371(2) 0.5896(2) 0.11931(13) 0.0207(9) Uani 1 1 d . . . H4A_1 H 0.2266 0.5816 0.1563 0.025 Uiso 1 1 calc R . . H4B_1 H 0.2065 0.6486 0.1060 0.025 Uiso 1 1 calc R . . C5_1 C 0.1024(2) 0.5020(3) 0.08253(12) 0.0225(9) Uani 1 1 d . . . H5A_1 H 0.0747 0.5593 0.0652 0.027 Uiso 1 1 calc R . . H5B_1 H 0.0786 0.4947 0.1168 0.027 Uiso 1 1 calc R . . C6_1 C 0.0798(2) 0.4151(3) 0.04899(13) 0.0261(10) Uani 1 1 d . . . H6A_1 H 0.1088 0.3582 0.0660 0.031 Uiso 1 1 calc R . . H6B_1 H 0.0126 0.4051 0.0436 0.031 Uiso 1 1 calc R . . C7_1 C 0.1155(2) 0.3491(3) -0.03273(13) 0.0230(10) Uani 1 1 d . . . H7A_1 H 0.0522 0.3252 -0.0416 0.028 Uiso 1 1 calc R . . H7B_1 H 0.1529 0.2983 -0.0145 0.028 Uiso 1 1 calc R . . C8_1 C 0.1565(2) 0.3786(3) -0.08152(13) 0.0236(10) Uani 1 1 d . . . H8A_1 H 0.1718 0.3222 -0.1016 0.028 Uiso 1 1 calc R . . H8B_1 H 0.1124 0.4181 -0.1038 0.028 Uiso 1 1 calc R . . C9_1 C 0.3057(2) 0.4402(3) -0.10045(12) 0.0184(9) Uani 1 1 d . . . H9A_1 H 0.2763 0.4402 -0.1368 0.022 Uiso 1 1 calc R . . H9B_1 H 0.3495 0.3868 -0.0960 0.022 Uiso 1 1 calc R . . C10_1 C 0.3545(2) 0.5324(3) -0.08816(12) 0.0226(10) Uani 1 1 d . . . H10A_1 H 0.4087 0.5382 -0.1078 0.027 Uiso 1 1 calc R . . H10B_1 H 0.3129 0.5865 -0.0973 0.027 Uiso 1 1 calc R . . Mn2_2 Mn 0.24720(4) 0.49925(4) 0.328019(19) 0.01624(14) Uani 1 1 d . . . O1_2 O 0.11732(15) 0.47812(17) 0.36883(8) 0.0197(6) Uani 1 1 d . . . O2_2 O 0.15829(15) 0.39535(17) 0.27954(8) 0.0196(6) Uani 1 1 d . . . O3_2 O 0.30563(15) 0.48523(17) 0.25121(8) 0.0187(6) Uani 1 1 d . . . O4_2 O 0.39145(15) 0.56380(16) 0.34019(8) 0.0208(6) Uani 1 1 d . . . O5_2 O 0.26788(15) 0.56756(17) 0.40408(8) 0.0218(6) Uani 1 1 d . . . O6_2 O 0.19262(18) 0.63015(18) 0.29783(9) 0.0247(7) Uani 1 1 d D . . H6W1_2 H 0.179(2) 0.672(2) 0.3155(11) 0.037 Uiso 1 1 d D . . H6W2_2 H 0.162(2) 0.636(2) 0.2710(9) 0.037 Uiso 1 1 d D . . O7_2 O 0.30234(18) 0.37311(18) 0.36247(10) 0.0234(7) Uani 1 1 d D . . H7W1_2 H 0.341(2) 0.378(2) 0.3866(10) 0.035 Uiso 1 1 d D . . H7W2_2 H 0.310(2) 0.3270(19) 0.3475(12) 0.035 Uiso 1 1 d D . . C1_2 C 0.0690(2) 0.3935(3) 0.35039(13) 0.0246(9) Uani 1 1 d . . . H1A_2 H 0.0062 0.3933 0.3612 0.030 Uiso 1 1 calc R . . H1B_2 H 0.1018 0.3366 0.3650 0.030 Uiso 1 1 calc R . . C2_2 C 0.0649(2) 0.3934(3) 0.29178(12) 0.0233(9) Uani 1 1 d . . . H2A_2 H 0.0333 0.3359 0.2772 0.028 Uiso 1 1 calc R . . H2B_2 H 0.0311 0.4497 0.2771 0.028 Uiso 1 1 calc R . . C3_2 C 0.1692(2) 0.4007(3) 0.22470(12) 0.0218(9) Uani 1 1 d . . . H3A_2 H 0.1392 0.4583 0.2091 0.026 Uiso 1 1 calc R . . H3B_2 H 0.1416 0.3446 0.2061 0.026 Uiso 1 1 calc R . . C4_2 C 0.2710(2) 0.4038(3) 0.22128(13) 0.0221(9) Uani 1 1 d . . . H4A_2 H 0.3006 0.3452 0.2358 0.027 Uiso 1 1 calc R . . H4B_2 H 0.2837 0.4101 0.1846 0.027 Uiso 1 1 calc R . . C5_2 C 0.4044(2) 0.4910(3) 0.25871(13) 0.0227(9) Uani 1 1 d . . . H5A_2 H 0.4294 0.4961 0.2247 0.027 Uiso 1 1 calc R . . H5B_2 H 0.4304 0.4336 0.2768 0.027 Uiso 1 1 calc R . . C6_2 C 0.4287(2) 0.5775(3) 0.29120(12) 0.0239(10) Uani 1 1 d . . . H6A_2 H 0.4962 0.5853 0.2970 0.029 Uiso 1 1 calc R . . H6B_2 H 0.4020 0.6348 0.2734 0.029 Uiso 1 1 calc R . . C7_2 C 0.3919(2) 0.6468(3) 0.37202(13) 0.0218(9) Uani 1 1 d . . . H7A_2 H 0.3562 0.6980 0.3531 0.026 Uiso 1 1 calc R . . H7B_2 H 0.4556 0.6694 0.3812 0.026 Uiso 1 1 calc R . . C8_2 C 0.3490(2) 0.6204(3) 0.42084(13) 0.0230(9) Uani 1 1 d . . . H8A_2 H 0.3921 0.5815 0.4442 0.028 Uiso 1 1 calc R . . H8B_2 H 0.3334 0.6779 0.4399 0.028 Uiso 1 1 calc R . . C9_2 C 0.1960(2) 0.5667(3) 0.43723(13) 0.0219(9) Uani 1 1 d . . . H9A_2 H 0.1568 0.6235 0.4310 0.026 Uiso 1 1 calc R . . H9B_2 H 0.2220 0.5662 0.4743 0.026 Uiso 1 1 calc R . . C10_2 C 0.1408(2) 0.4788(3) 0.42457(12) 0.0248(10) Uani 1 1 d . . . H10A_2 H 0.1772 0.4219 0.4358 0.030 Uiso 1 1 calc R . . H10B_2 H 0.0845 0.4794 0.4426 0.030 Uiso 1 1 calc R . . Mn3_3 Mn 0.24605(4) 0.50220(4) 0.661067(19) 0.01554(14) Uani 1 1 d . . . O1_3 O 0.12295(15) 0.46934(17) 0.70575(8) 0.0198(6) Uani 1 1 d . . . O2_3 O 0.16269(15) 0.39173(16) 0.61510(8) 0.0205(6) Uani 1 1 d . . . O3_3 O 0.29827(15) 0.49540(16) 0.58237(8) 0.0191(6) Uani 1 1 d . . . O4_3 O 0.38331(15) 0.58238(17) 0.66818(8) 0.0212(6) Uani 1 1 d . . . O5_3 O 0.26750(15) 0.57029(17) 0.73685(8) 0.0218(6) Uani 1 1 d . . . O6_3 O 0.17704(19) 0.62560(18) 0.63076(9) 0.0249(7) Uani 1 1 d D . . H6W1_3 H 0.154(2) 0.660(2) 0.6502(10) 0.037 Uiso 1 1 d D . . H6W2_3 H 0.172(3) 0.651(2) 0.6040(8) 0.037 Uiso 1 1 d D . . O7_3 O 0.31803(18) 0.38214(18) 0.69305(9) 0.0234(7) Uani 1 1 d D . . H7W1_3 H 0.328(2) 0.3334(18) 0.6796(12) 0.035 Uiso 1 1 d D . . H7W2_3 H 0.346(2) 0.380(2) 0.7215(9) 0.035 Uiso 1 1 d D . . C1_3 C 0.0791(2) 0.3819(3) 0.68783(13) 0.0251(9) Uani 1 1 d . . . H1A_3 H 0.0174 0.3772 0.7000 0.030 Uiso 1 1 calc R . . H1B_3 H 0.1162 0.3271 0.7016 0.030 Uiso 1 1 calc R . . C2_3 C 0.0712(2) 0.3826(3) 0.62932(13) 0.0254(10) Uani 1 1 d . . . H2A_3 H 0.0429 0.3231 0.6152 0.031 Uiso 1 1 calc R . . H2B_3 H 0.0328 0.4364 0.6154 0.031 Uiso 1 1 calc R . . C3_3 C 0.1694(2) 0.3985(3) 0.55997(12) 0.0235(9) Uani 1 1 d . . . H3A_3 H 0.1337 0.4533 0.5449 0.028 Uiso 1 1 calc R . . H3B_3 H 0.1456 0.3403 0.5420 0.028 Uiso 1 1 calc R . . C4_3 C 0.2696(2) 0.4109(3) 0.55424(13) 0.0215(9) Uani 1 1 d . . . H4A_3 H 0.3052 0.3557 0.5689 0.026 Uiso 1 1 calc R . . H4B_3 H 0.2792 0.4174 0.5170 0.026 Uiso 1 1 calc R . . C5_3 C 0.3951(2) 0.5161(3) 0.58493(13) 0.0263(10) Uani 1 1 d . . . H5A_3 H 0.4132 0.5272 0.5496 0.032 Uiso 1 1 calc R . . H5B_3 H 0.4317 0.4626 0.6009 0.032 Uiso 1 1 calc R . . C6_3 C 0.4108(2) 0.6030(3) 0.61758(12) 0.0285(10) Uani 1 1 d . . . H6A_3 H 0.4765 0.6210 0.6206 0.034 Uiso 1 1 calc R . . H6B_3 H 0.3741 0.6563 0.6014 0.034 Uiso 1 1 calc R . . C7_3 C 0.3775(3) 0.6641(3) 0.70095(13) 0.0246(9) Uani 1 1 d . . . H7A_3 H 0.3339 0.7108 0.6838 0.029 Uiso 1 1 calc R . . H7B_3 H 0.4385 0.6946 0.7080 0.029 Uiso 1 1 calc R . . C8_3 C 0.3448(2) 0.6302(3) 0.75093(13) 0.0236(10) Uani 1 1 d . . . H8A_3 H 0.3941 0.5945 0.7718 0.028 Uiso 1 1 calc R . . H8B_3 H 0.3269 0.6845 0.7718 0.028 Uiso 1 1 calc R . . C9_3 C 0.1974(2) 0.5651(3) 0.77175(12) 0.0205(9) Uani 1 1 d . . . H9A_3 H 0.1536 0.6182 0.7652 0.025 Uiso 1 1 calc R . . H9B_3 H 0.2253 0.5684 0.8084 0.025 Uiso 1 1 calc R . . C10_3 C 0.1491(2) 0.4719(3) 0.76140(12) 0.0235(10) Uani 1 1 d . . . H10A_3 H 0.1907 0.4186 0.7723 0.028 Uiso 1 1 calc R . . H10B_3 H 0.0942 0.4680 0.7805 0.028 Uiso 1 1 calc R . . N1_4 N 0.0992(2) 0.6780(2) -0.14244(11) 0.0209(8) Uani 1 1 d . . . O8_4 O 0.09401(16) 0.60373(18) -0.11633(9) 0.0258(7) Uani 1 1 d . . . O9_4 O 0.16969(17) 0.73005(18) -0.13286(9) 0.0278(7) Uani 1 1 d . . . O10_4 O 0.03857(16) 0.70082(18) -0.17698(9) 0.0297(7) Uani 1 1 d . . . N2_5 N 0.0724(2) 0.6830(2) 0.18075(12) 0.0209(8) Uani 1 1 d . . . O8_5 O 0.05823(18) 0.6098(2) 0.20518(10) 0.0368(7) Uani 1 1 d . . . O9_5 O 0.13564(16) 0.73878(19) 0.19958(9) 0.0302(7) Uani 1 1 d . . . O10_5 O 0.02808(16) 0.70199(18) 0.13857(9) 0.0306(7) Uani 1 1 d . . . N3_6 N 0.0753(2) 0.6840(2) 0.51106(11) 0.0208(8) Uani 1 1 d . . . O8_6 O 0.04392(17) 0.60857(19) 0.52556(10) 0.0349(7) Uani 1 1 d . . . O9_6 O 0.15069(16) 0.71556(17) 0.53468(9) 0.0241(7) Uani 1 1 d . . . O10_6 O 0.03690(16) 0.72895(18) 0.47395(9) 0.0266(7) Uani 1 1 d . . . N4_7 N 0.4325(2) 0.3129(2) 0.16042(11) 0.0182(7) Uani 1 1 d . . . O8_7 O 0.46418(17) 0.38661(19) 0.14283(9) 0.0311(7) Uani 1 1 d . . . O9_7 O 0.36275(16) 0.27342(17) 0.13532(8) 0.0234(6) Uani 1 1 d . . . O10_7 O 0.46676(16) 0.27683(18) 0.20191(9) 0.0261(7) Uani 1 1 d . . . N5_8 N 0.4131(2) 0.3192(2) 0.48128(11) 0.0205(8) Uani 1 1 d . . . O8_8 O 0.41723(16) 0.39328(18) 0.45426(9) 0.0240(6) Uani 1 1 d . . . O9_8 O 0.35070(17) 0.25953(18) 0.46813(9) 0.0287(7) Uani 1 1 d . . . O10_8 O 0.46800(16) 0.30520(18) 0.52044(9) 0.0300(7) Uani 1 1 d . . . N6_9 N 0.4015(2) 0.3215(2) 0.81413(11) 0.0213(8) Uani 1 1 d . . . O8_9 O 0.41963(17) 0.39450(19) 0.78961(9) 0.0273(7) Uani 1 1 d . . . O9_9 O 0.32217(16) 0.28446(17) 0.80401(9) 0.0256(7) Uani 1 1 d . . . O10_9 O 0.45776(16) 0.28591(18) 0.84762(9) 0.0270(7) Uani 1 1 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 Mn1_1 0.0141(3) 0.0161(4) 0.0161(3) -0.0002(3) 0.0019(2) 0.0005(3) O1_1 0.0191(14) 0.0194(15) 0.0158(12) 0.0004(11) 0.0012(10) -0.0011(12) O2_1 0.0158(14) 0.0195(16) 0.0187(13) -0.0028(11) 0.0047(11) -0.0014(12) O3_1 0.0150(14) 0.0201(16) 0.0189(12) -0.0025(12) 0.0026(10) -0.0032(12) O4_1 0.0218(15) 0.0207(16) 0.0198(13) -0.0031(11) 0.0048(11) -0.0032(12) O5_1 0.0150(14) 0.0250(17) 0.0196(13) -0.0029(12) 0.0028(11) -0.0039(12) O6_1 0.0353(18) 0.0223(18) 0.0172(14) 0.0006(13) 0.0023(13) 0.0104(14) O7_1 0.0283(17) 0.0220(18) 0.0208(14) -0.0028(12) -0.0017(12) 0.0082(13) C1_1 0.020(2) 0.020(2) 0.023(2) 0.0002(17) 0.0061(16) -0.0063(19) C2_1 0.018(2) 0.024(3) 0.028(2) -0.0019(18) 0.0059(17) -0.0021(19) C3_1 0.021(2) 0.018(2) 0.0178(19) -0.0016(16) -0.0003(16) -0.0017(18) C4_1 0.026(2) 0.016(2) 0.020(2) -0.0034(17) 0.0026(17) 0.0017(19) C5_1 0.020(2) 0.029(3) 0.0186(18) -0.0030(19) 0.0047(15) 0.000(2) C6_1 0.021(2) 0.035(3) 0.024(2) -0.0005(19) 0.0099(17) -0.011(2) C7_1 0.022(2) 0.023(3) 0.024(2) -0.0040(18) 0.0034(17) -0.0055(19) C8_1 0.020(2) 0.025(3) 0.025(2) -0.0050(18) -0.0016(17) -0.0021(19) C9_1 0.015(2) 0.024(3) 0.0167(19) 0.0006(17) 0.0050(16) 0.0055(18) C10_1 0.023(2) 0.026(2) 0.019(2) 0.0059(17) 0.0004(17) -0.003(2) Mn2_2 0.0144(3) 0.0162(3) 0.0184(3) -0.0017(2) 0.0032(2) -0.0002(2) O1_2 0.0173(14) 0.0253(16) 0.0166(12) 0.0008(11) 0.0023(10) -0.0023(12) O2_2 0.0150(14) 0.0238(16) 0.0207(13) -0.0028(12) 0.0043(11) 0.0004(12) O3_2 0.0134(13) 0.0231(16) 0.0200(12) -0.0038(11) 0.0035(10) -0.0005(12) O4_2 0.0220(14) 0.0211(16) 0.0198(13) 0.0002(11) 0.0042(11) -0.0041(12) O5_2 0.0178(14) 0.0268(16) 0.0219(13) -0.0067(12) 0.0073(11) -0.0074(12) O6_2 0.0319(18) 0.0207(18) 0.0213(15) -0.0007(12) 0.0019(13) 0.0094(14) O7_2 0.0287(17) 0.0184(17) 0.0222(15) -0.0061(12) -0.0020(12) 0.0045(14) C1_2 0.019(2) 0.026(2) 0.030(2) 0.0002(19) 0.0031(17) -0.0052(19) C2_2 0.016(2) 0.028(3) 0.025(2) -0.0005(18) 0.0022(16) -0.0056(19) C3_2 0.026(2) 0.020(2) 0.019(2) -0.0042(17) 0.0010(16) -0.0004(19) C4_2 0.025(2) 0.023(2) 0.0184(19) -0.0039(17) 0.0047(16) 0.0059(19) C5_2 0.014(2) 0.031(3) 0.0232(19) 0.0030(19) 0.0043(15) -0.0012(19) C6_2 0.021(2) 0.032(3) 0.020(2) 0.0000(18) 0.0043(17) -0.0029(19) C7_2 0.020(2) 0.022(2) 0.024(2) -0.0041(17) 0.0043(17) -0.0044(18) C8_2 0.020(2) 0.020(2) 0.029(2) -0.0041(18) 0.0003(17) -0.0073(18) C9_2 0.021(2) 0.030(3) 0.0151(19) 0.0014(17) 0.0043(16) 0.006(2) C10_2 0.025(2) 0.034(3) 0.0152(18) 0.0016(17) 0.0020(16) -0.005(2) Mn3_3 0.0144(3) 0.0152(3) 0.0174(3) -0.0011(2) 0.0033(2) 0.0001(2) O1_3 0.0195(14) 0.0207(15) 0.0194(13) -0.0003(11) 0.0034(11) -0.0003(12) O2_3 0.0178(14) 0.0232(16) 0.0213(14) -0.0021(12) 0.0060(11) -0.0043(12) O3_3 0.0168(13) 0.0200(15) 0.0207(12) -0.0025(12) 0.0023(10) -0.0029(12) O4_3 0.0210(14) 0.0250(16) 0.0186(13) -0.0007(11) 0.0067(11) -0.0014(12) O5_3 0.0212(14) 0.0272(16) 0.0179(13) -0.0057(11) 0.0058(11) -0.0044(12) O6_3 0.0302(17) 0.0259(18) 0.0195(14) 0.0047(13) 0.0075(13) 0.0134(14) O7_3 0.0317(17) 0.0189(17) 0.0189(14) -0.0024(12) -0.0011(12) 0.0072(14) C1_3 0.020(2) 0.024(3) 0.032(2) -0.0073(19) 0.0059(17) -0.0033(19) C2_3 0.020(2) 0.029(3) 0.028(2) -0.0063(18) 0.0029(17) -0.007(2) C3_3 0.023(2) 0.026(2) 0.021(2) -0.0075(17) -0.0022(16) 0.0040(19) C4_3 0.023(2) 0.024(2) 0.0179(19) 0.0008(17) 0.0016(16) 0.0074(19) C5_3 0.018(2) 0.037(3) 0.025(2) 0.0001(19) 0.0072(16) -0.0042(19) C6_3 0.027(2) 0.042(3) 0.018(2) -0.0039(19) 0.0072(17) -0.016(2) C7_3 0.026(2) 0.023(2) 0.025(2) -0.0034(18) 0.0056(17) -0.0044(19) C8_3 0.020(2) 0.023(2) 0.028(2) -0.0073(18) 0.0021(17) -0.0066(19) C9_3 0.024(2) 0.024(2) 0.0143(19) 0.0000(17) 0.0063(16) 0.0004(19) C10_3 0.027(2) 0.031(3) 0.0130(18) 0.0021(16) 0.0026(16) 0.005(2) N1_4 0.023(2) 0.025(2) 0.0155(17) -0.0045(15) 0.0036(14) 0.0056(17) O8_4 0.0316(16) 0.0234(17) 0.0228(14) 0.0057(13) 0.0048(12) -0.0044(14) O9_4 0.0331(17) 0.0242(17) 0.0246(15) 0.0033(12) -0.0045(12) -0.0119(14) O10_4 0.0237(15) 0.0362(19) 0.0272(15) 0.0034(13) -0.0068(12) 0.0102(14) N2_5 0.025(2) 0.016(2) 0.0235(18) 0.0014(15) 0.0107(15) 0.0044(16) O8_5 0.0475(19) 0.0231(18) 0.0439(17) 0.0112(14) 0.0239(14) 0.0029(15) O9_5 0.0279(16) 0.0364(19) 0.0249(15) -0.0058(13) -0.0033(12) -0.0129(14) O10_5 0.0277(16) 0.0351(18) 0.0262(15) -0.0008(13) -0.0095(12) 0.0050(14) N3_6 0.026(2) 0.018(2) 0.0201(17) -0.0028(15) 0.0097(15) 0.0022(17) O8_6 0.0351(18) 0.0251(18) 0.0451(18) 0.0096(14) 0.0061(14) -0.0099(15) O9_6 0.0234(15) 0.0258(17) 0.0212(14) 0.0016(12) -0.0060(11) -0.0078(13) O10_6 0.0246(15) 0.0289(17) 0.0248(15) 0.0025(12) -0.0045(12) 0.0060(13) N4_7 0.0187(19) 0.015(2) 0.0215(17) -0.0027(15) 0.0049(14) -0.0009(16) O8_7 0.0340(17) 0.0249(18) 0.0357(16) 0.0049(14) 0.0099(13) -0.0072(14) O9_7 0.0235(15) 0.0259(17) 0.0194(13) -0.0047(12) -0.0037(11) -0.0057(13) O10_7 0.0240(15) 0.0290(17) 0.0239(14) 0.0041(12) -0.0042(12) 0.0025(13) N5_8 0.0200(19) 0.022(2) 0.0197(18) -0.0062(15) 0.0055(15) 0.0016(17) O8_8 0.0313(16) 0.0175(16) 0.0240(14) 0.0042(12) 0.0065(12) -0.0047(13) O9_8 0.0373(17) 0.0246(17) 0.0225(14) 0.0008(12) -0.0038(12) -0.0132(14) O10_8 0.0242(16) 0.0284(18) 0.0345(16) 0.0019(13) -0.0106(13) 0.0036(13) N6_9 0.026(2) 0.018(2) 0.0213(18) -0.0037(15) 0.0061(15) 0.0010(17) O8_9 0.0333(17) 0.0217(17) 0.0273(15) 0.0034(13) 0.0055(12) -0.0110(13) O9_9 0.0230(15) 0.0270(17) 0.0257(14) 0.0025(12) -0.0027(12) -0.0060(13) O10_9 0.0222(15) 0.0338(18) 0.0235(14) -0.0005(13) -0.0042(12) 0.0072(13) _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 Mn1_1 O7_1 2.122(2) . ? Mn1_1 O6_1 2.122(2) . ? Mn1_1 O5_1 2.184(2) . ? Mn1_1 O2_1 2.246(2) . ? Mn1_1 O3_1 2.256(2) . ? Mn1_1 O4_1 2.289(2) . ? Mn1_1 O1_1 2.290(2) . ? O1_1 C1_1 1.440(4) . ? O1_1 C10_1 1.449(4) . ? O2_1 C3_1 1.439(4) . ? O2_1 C2_1 1.440(4) . ? O3_1 C4_1 1.443(4) . ? O3_1 C5_1 1.444(4) . ? O4_1 C7_1 1.441(4) . ? O4_1 C6_1 1.442(4) . ? O5_1 C9_1 1.429(4) . ? O5_1 C8_1 1.432(4) . ? O6_1 H6W1_1 0.789(19) . ? O6_1 H6W2_1 0.773(19) . ? O7_1 H7W1_1 0.807(19) . ? O7_1 H7W2_1 0.807(19) . ? C1_1 C2_1 1.513(4) . ? C1_1 H1A_1 0.9900 . ? C1_1 H1B_1 0.9900 . ? C2_1 H2A_1 0.9900 . ? C2_1 H2B_1 0.9900 . ? C3_1 C4_1 1.498(4) . ? C3_1 H3A_1 0.9900 . ? C3_1 H3B_1 0.9900 . ? C4_1 H4A_1 0.9900 . ? C4_1 H4B_1 0.9900 . ? C5_1 C6_1 1.517(5) . ? C5_1 H5A_1 0.9900 . ? C5_1 H5B_1 0.9900 . ? C6_1 H6A_1 0.9900 . ? C6_1 H6B_1 0.9900 . ? C7_1 C8_1 1.511(4) . ? C7_1 H7A_1 0.9900 . ? C7_1 H7B_1 0.9900 . ? C8_1 H8A_1 0.9900 . ? C8_1 H8B_1 0.9900 . ? C9_1 C10_1 1.503(4) . ? C9_1 H9A_1 0.9900 . ? C9_1 H9B_1 0.9900 . ? C10_1 H10A_1 0.9900 . ? C10_1 H10B_1 0.9900 . ? Mn2_2 O7_2 2.113(3) . ? Mn2_2 O6_2 2.129(3) . ? Mn2_2 O5_2 2.180(2) . ? Mn2_2 O2_2 2.250(2) . ? Mn2_2 O3_2 2.253(2) . ? Mn2_2 O4_2 2.291(2) . ? Mn2_2 O1_2 2.292(2) . ? O1_2 C10_2 1.443(3) . ? O1_2 C1_2 1.444(4) . ? O2_2 C2_2 1.438(4) . ? O2_2 C3_2 1.444(4) . ? O3_2 C5_2 1.441(4) . ? O3_2 C4_2 1.447(4) . ? O4_2 C7_2 1.432(4) . ? O4_2 C6_2 1.444(4) . ? O5_2 C9_2 1.428(4) . ? O5_2 C8_2 1.430(4) . ? O6_2 H6W1_2 0.784(19) . ? O6_2 H6W2_2 0.787(19) . ? O7_2 H7W1_2 0.801(19) . ? O7_2 H7W2_2 0.773(19) . ? C1_2 C2_2 1.508(4) . ? C1_2 H1A_2 0.9900 . ? C1_2 H1B_2 0.9900 . ? C2_2 H2A_2 0.9900 . ? C2_2 H2B_2 0.9900 . ? C3_2 C4_2 1.503(4) . ? C3_2 H3A_2 0.9900 . ? C3_2 H3B_2 0.9900 . ? C4_2 H4A_2 0.9900 . ? C4_2 H4B_2 0.9900 . ? C5_2 C6_2 1.504(4) . ? C5_2 H5A_2 0.9900 . ? C5_2 H5B_2 0.9900 . ? C6_2 H6A_2 0.9900 . ? C6_2 H6B_2 0.9900 . ? C7_2 C8_2 1.515(5) . ? C7_2 H7A_2 0.9900 . ? C7_2 H7B_2 0.9900 . ? C8_2 H8A_2 0.9900 . ? C8_2 H8B_2 0.9900 . ? C9_2 C10_2 1.498(5) . ? C9_2 H9A_2 0.9900 . ? C9_2 H9B_2 0.9900 . ? C10_2 H10A_2 0.9900 . ? C10_2 H10B_2 0.9900 . ? Mn3_3 O7_3 2.117(2) . ? Mn3_3 O6_3 2.122(2) . ? Mn3_3 O5_3 2.173(2) . ? Mn3_3 O2_3 2.241(2) . ? Mn3_3 O3_3 2.250(2) . ? Mn3_3 O1_3 2.291(2) . ? Mn3_3 O4_3 2.297(2) . ? O1_3 C1_3 1.445(4) . ? O1_3 C10_3 1.447(3) . ? O2_3 C2_3 1.433(4) . ? O2_3 C3_3 1.441(4) . ? O3_3 C4_3 1.436(4) . ? O3_3 C5_3 1.443(4) . ? O4_3 C6_3 1.438(4) . ? O4_3 C7_3 1.439(4) . ? O5_3 C8_3 1.428(4) . ? O5_3 C9_3 1.439(4) . ? O6_3 H6W1_3 0.799(19) . ? O6_3 H6W2_3 0.773(19) . ? O7_3 H7W1_3 0.792(19) . ? O7_3 H7W2_3 0.803(19) . ? C1_3 C2_3 1.503(4) . ? C1_3 H1A_3 0.9900 . ? C1_3 H1B_3 0.9900 . ? C2_3 H2A_3 0.9900 . ? C2_3 H2B_3 0.9900 . ? C3_3 C4_3 1.501(4) . ? C3_3 H3A_3 0.9900 . ? C3_3 H3B_3 0.9900 . ? C4_3 H4A_3 0.9900 . ? C4_3 H4B_3 0.9900 . ? C5_3 C6_3 1.494(5) . ? C5_3 H5A_3 0.9900 . ? C5_3 H5B_3 0.9900 . ? C6_3 H6A_3 0.9900 . ? C6_3 H6B_3 0.9900 . ? C7_3 C8_3 1.503(5) . ? C7_3 H7A_3 0.9900 . ? C7_3 H7B_3 0.9900 . ? C8_3 H8A_3 0.9900 . ? C8_3 H8B_3 0.9900 . ? C9_3 C10_3 1.504(5) . ? C9_3 H9A_3 0.9900 . ? C9_3 H9B_3 0.9900 . ? C10_3 H10A_3 0.9900 . ? C10_3 H10B_3 0.9900 . ? N1_4 O10_4 1.232(3) . ? N1_4 O8_4 1.254(4) . ? N1_4 O9_4 1.270(3) . ? N2_5 O10_5 1.235(3) . ? N2_5 O8_5 1.241(4) . ? N2_5 O9_5 1.272(3) . ? N3_6 O10_6 1.233(3) . ? N3_6 O8_6 1.235(4) . ? N3_6 O9_6 1.282(3) . ? N4_7 O10_7 1.242(3) . ? N4_7 O8_7 1.245(3) . ? N4_7 O9_7 1.278(3) . ? N5_8 O10_8 1.238(3) . ? N5_8 O9_8 1.262(3) . ? N5_8 O8_8 1.263(3) . ? N6_9 O10_9 1.235(3) . ? N6_9 O8_9 1.253(4) . ? N6_9 O9_9 1.276(3) . ? 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 O7_1 Mn1_1 O6_1 177.79(10) . . ? O7_1 Mn1_1 O5_1 90.48(9) . . ? O6_1 Mn1_1 O5_1 87.55(9) . . ? O7_1 Mn1_1 O2_1 81.39(9) . . ? O6_1 Mn1_1 O2_1 99.63(10) . . ? O5_1 Mn1_1 O2_1 143.56(9) . . ? O7_1 Mn1_1 O3_1 96.75(9) . . ? O6_1 Mn1_1 O3_1 85.44(9) . . ? O5_1 Mn1_1 O3_1 143.30(9) . . ? O2_1 Mn1_1 O3_1 73.13(8) . . ? O7_1 Mn1_1 O4_1 87.61(10) . . ? O6_1 Mn1_1 O4_1 92.66(10) . . ? O5_1 Mn1_1 O4_1 70.50(8) . . ? O2_1 Mn1_1 O4_1 143.61(9) . . ? O3_1 Mn1_1 O4_1 73.90(8) . . ? O7_1 Mn1_1 O1_1 88.70(10) . . ? O6_1 Mn1_1 O1_1 89.72(10) . . ? O5_1 Mn1_1 O1_1 70.90(8) . . ? O2_1 Mn1_1 O1_1 73.44(8) . . ? O3_1 Mn1_1 O1_1 144.86(8) . . ? O4_1 Mn1_1 O1_1 141.18(8) . . ? C1_1 O1_1 C10_1 113.2(2) . . ? C1_1 O1_1 Mn1_1 111.01(19) . . ? C10_1 O1_1 Mn1_1 109.88(18) . . ? C3_1 O2_1 C2_1 114.6(2) . . ? C3_1 O2_1 Mn1_1 111.86(19) . . ? C2_1 O2_1 Mn1_1 112.54(19) . . ? C4_1 O3_1 C5_1 114.9(3) . . ? C4_1 O3_1 Mn1_1 112.46(19) . . ? C5_1 O3_1 Mn1_1 110.63(17) . . ? C7_1 O4_1 C6_1 113.9(3) . . ? C7_1 O4_1 Mn1_1 110.79(19) . . ? C6_1 O4_1 Mn1_1 111.38(19) . . ? C9_1 O5_1 C8_1 117.8(3) . . ? C9_1 O5_1 Mn1_1 120.37(19) . . ? C8_1 O5_1 Mn1_1 121.8(2) . . ? Mn1_1 O6_1 H6W1_1 116(2) . . ? Mn1_1 O6_1 H6W2_1 135(3) . . ? H6W1_1 O6_1 H6W2_1 109(3) . . ? Mn1_1 O7_1 H7W1_1 130(2) . . ? Mn1_1 O7_1 H7W2_1 121(2) . . ? H7W1_1 O7_1 H7W2_1 103(2) . . ? O1_1 C1_1 C2_1 106.9(3) . . ? O1_1 C1_1 H1A_1 110.3 . . ? C2_1 C1_1 H1A_1 110.3 . . ? O1_1 C1_1 H1B_1 110.3 . . ? C2_1 C1_1 H1B_1 110.3 . . ? H1A_1 C1_1 H1B_1 108.6 . . ? O2_1 C2_1 C1_1 106.1(3) . . ? O2_1 C2_1 H2A_1 110.5 . . ? C1_1 C2_1 H2A_1 110.5 . . ? O2_1 C2_1 H2B_1 110.5 . . ? C1_1 C2_1 H2B_1 110.5 . . ? H2A_1 C2_1 H2B_1 108.7 . . ? O2_1 C3_1 C4_1 105.4(3) . . ? O2_1 C3_1 H3A_1 110.7 . . ? C4_1 C3_1 H3A_1 110.7 . . ? O2_1 C3_1 H3B_1 110.7 . . ? C4_1 C3_1 H3B_1 110.7 . . ? H3A_1 C3_1 H3B_1 108.8 . . ? O3_1 C4_1 C3_1 106.7(3) . . ? O3_1 C4_1 H4A_1 110.4 . . ? C3_1 C4_1 H4A_1 110.4 . . ? O3_1 C4_1 H4B_1 110.4 . . ? C3_1 C4_1 H4B_1 110.4 . . ? H4A_1 C4_1 H4B_1 108.6 . . ? O3_1 C5_1 C6_1 106.2(3) . . ? O3_1 C5_1 H5A_1 110.5 . . ? C6_1 C5_1 H5A_1 110.5 . . ? O3_1 C5_1 H5B_1 110.5 . . ? C6_1 C5_1 H5B_1 110.5 . . ? H5A_1 C5_1 H5B_1 108.7 . . ? O4_1 C6_1 C5_1 107.0(3) . . ? O4_1 C6_1 H6A_1 110.3 . . ? C5_1 C6_1 H6A_1 110.3 . . ? O4_1 C6_1 H6B_1 110.3 . . ? C5_1 C6_1 H6B_1 110.3 . . ? H6A_1 C6_1 H6B_1 108.6 . . ? O4_1 C7_1 C8_1 106.8(3) . . ? O4_1 C7_1 H7A_1 110.4 . . ? C8_1 C7_1 H7A_1 110.4 . . ? O4_1 C7_1 H7B_1 110.4 . . ? C8_1 C7_1 H7B_1 110.4 . . ? H7A_1 C7_1 H7B_1 108.6 . . ? O5_1 C8_1 C7_1 106.7(3) . . ? O5_1 C8_1 H8A_1 110.4 . . ? C7_1 C8_1 H8A_1 110.4 . . ? O5_1 C8_1 H8B_1 110.4 . . ? C7_1 C8_1 H8B_1 110.4 . . ? H8A_1 C8_1 H8B_1 108.6 . . ? O5_1 C9_1 C10_1 106.7(3) . . ? O5_1 C9_1 H9A_1 110.4 . . ? C10_1 C9_1 H9A_1 110.4 . . ? O5_1 C9_1 H9B_1 110.4 . . ? C10_1 C9_1 H9B_1 110.4 . . ? H9A_1 C9_1 H9B_1 108.6 . . ? O1_1 C10_1 C9_1 105.4(3) . . ? O1_1 C10_1 H10A_1 110.7 . . ? C9_1 C10_1 H10A_1 110.7 . . ? O1_1 C10_1 H10B_1 110.7 . . ? C9_1 C10_1 H10B_1 110.7 . . ? H10A_1 C10_1 H10B_1 108.8 . . ? O7_2 Mn2_2 O6_2 176.55(10) . . ? O7_2 Mn2_2 O5_2 89.11(9) . . ? O6_2 Mn2_2 O5_2 87.44(10) . . ? O7_2 Mn2_2 O2_2 81.72(9) . . ? O6_2 Mn2_2 O2_2 101.02(9) . . ? O5_2 Mn2_2 O2_2 143.66(9) . . ? O7_2 Mn2_2 O3_2 97.61(10) . . ? O6_2 Mn2_2 O3_2 85.26(9) . . ? O5_2 Mn2_2 O3_2 143.46(9) . . ? O2_2 Mn2_2 O3_2 72.84(8) . . ? O7_2 Mn2_2 O4_2 88.46(10) . . ? O6_2 Mn2_2 O4_2 90.49(10) . . ? O5_2 Mn2_2 O4_2 70.38(9) . . ? O2_2 Mn2_2 O4_2 143.64(9) . . ? O3_2 Mn2_2 O4_2 73.93(8) . . ? O7_2 Mn2_2 O1_2 89.71(10) . . ? O6_2 Mn2_2 O1_2 89.08(10) . . ? O5_2 Mn2_2 O1_2 71.62(8) . . ? O2_2 Mn2_2 O1_2 73.24(8) . . ? O3_2 Mn2_2 O1_2 143.79(8) . . ? O4_2 Mn2_2 O1_2 141.97(8) . . ? C10_2 O1_2 C1_2 113.0(3) . . ? C10_2 O1_2 Mn2_2 109.73(19) . . ? C1_2 O1_2 Mn2_2 110.98(19) . . ? C2_2 O2_2 C3_2 115.2(2) . . ? C2_2 O2_2 Mn2_2 113.40(19) . . ? C3_2 O2_2 Mn2_2 113.12(19) . . ? C5_2 O3_2 C4_2 113.9(3) . . ? C5_2 O3_2 Mn2_2 110.38(17) . . ? C4_2 O3_2 Mn2_2 113.30(19) . . ? C7_2 O4_2 C6_2 114.4(3) . . ? C7_2 O4_2 Mn2_2 110.59(19) . . ? C6_2 O4_2 Mn2_2 111.34(19) . . ? C9_2 O5_2 C8_2 117.8(3) . . ? C9_2 O5_2 Mn2_2 119.79(19) . . ? C8_2 O5_2 Mn2_2 122.2(2) . . ? Mn2_2 O6_2 H6W1_2 123(3) . . ? Mn2_2 O6_2 H6W2_2 124(3) . . ? H6W1_2 O6_2 H6W2_2 106(3) . . ? Mn2_2 O7_2 H7W1_2 118(2) . . ? Mn2_2 O7_2 H7W2_2 125(3) . . ? H7W1_2 O7_2 H7W2_2 109(3) . . ? O1_2 C1_2 C2_2 107.2(3) . . ? O1_2 C1_2 H1A_2 110.3 . . ? C2_2 C1_2 H1A_2 110.3 . . ? O1_2 C1_2 H1B_2 110.3 . . ? C2_2 C1_2 H1B_2 110.3 . . ? H1A_2 C1_2 H1B_2 108.5 . . ? O2_2 C2_2 C1_2 106.6(3) . . ? O2_2 C2_2 H2A_2 110.4 . . ? C1_2 C2_2 H2A_2 110.4 . . ? O2_2 C2_2 H2B_2 110.4 . . ? C1_2 C2_2 H2B_2 110.4 . . ? H2A_2 C2_2 H2B_2 108.6 . . ? O2_2 C3_2 C4_2 106.0(3) . . ? O2_2 C3_2 H3A_2 110.5 . . ? C4_2 C3_2 H3A_2 110.5 . . ? O2_2 C3_2 H3B_2 110.5 . . ? C4_2 C3_2 H3B_2 110.5 . . ? H3A_2 C3_2 H3B_2 108.7 . . ? O3_2 C4_2 C3_2 106.5(3) . . ? O3_2 C4_2 H4A_2 110.4 . . ? C3_2 C4_2 H4A_2 110.4 . . ? O3_2 C4_2 H4B_2 110.4 . . ? C3_2 C4_2 H4B_2 110.4 . . ? H4A_2 C4_2 H4B_2 108.6 . . ? O3_2 C5_2 C6_2 107.1(3) . . ? O3_2 C5_2 H5A_2 110.3 . . ? C6_2 C5_2 H5A_2 110.3 . . ? O3_2 C5_2 H5B_2 110.3 . . ? C6_2 C5_2 H5B_2 110.3 . . ? H5A_2 C5_2 H5B_2 108.5 . . ? O4_2 C6_2 C5_2 106.8(3) . . ? O4_2 C6_2 H6A_2 110.4 . . ? C5_2 C6_2 H6A_2 110.4 . . ? O4_2 C6_2 H6B_2 110.4 . . ? C5_2 C6_2 H6B_2 110.4 . . ? H6A_2 C6_2 H6B_2 108.6 . . ? O4_2 C7_2 C8_2 107.4(3) . . ? O4_2 C7_2 H7A_2 110.2 . . ? C8_2 C7_2 H7A_2 110.2 . . ? O4_2 C7_2 H7B_2 110.2 . . ? C8_2 C7_2 H7B_2 110.2 . . ? H7A_2 C7_2 H7B_2 108.5 . . ? O5_2 C8_2 C7_2 106.4(3) . . ? O5_2 C8_2 H8A_2 110.4 . . ? C7_2 C8_2 H8A_2 110.4 . . ? O5_2 C8_2 H8B_2 110.4 . . ? C7_2 C8_2 H8B_2 110.4 . . ? H8A_2 C8_2 H8B_2 108.6 . . ? O5_2 C9_2 C10_2 107.0(3) . . ? O5_2 C9_2 H9A_2 110.3 . . ? C10_2 C9_2 H9A_2 110.3 . . ? O5_2 C9_2 H9B_2 110.3 . . ? C10_2 C9_2 H9B_2 110.3 . . ? H9A_2 C9_2 H9B_2 108.6 . . ? O1_2 C10_2 C9_2 106.7(3) . . ? O1_2 C10_2 H10A_2 110.4 . . ? C9_2 C10_2 H10A_2 110.4 . . ? O1_2 C10_2 H10B_2 110.4 . . ? C9_2 C10_2 H10B_2 110.4 . . ? H10A_2 C10_2 H10B_2 108.6 . . ? O7_3 Mn3_3 O6_3 177.99(11) . . ? O7_3 Mn3_3 O5_3 89.20(9) . . ? O6_3 Mn3_3 O5_3 89.15(10) . . ? O7_3 Mn3_3 O2_3 82.44(9) . . ? O6_3 Mn3_3 O2_3 99.58(10) . . ? O5_3 Mn3_3 O2_3 143.40(9) . . ? O7_3 Mn3_3 O3_3 96.58(9) . . ? O6_3 Mn3_3 O3_3 84.08(9) . . ? O5_3 Mn3_3 O3_3 143.36(9) . . ? O2_3 Mn3_3 O3_3 73.19(8) . . ? O7_3 Mn3_3 O1_3 91.55(10) . . ? O6_3 Mn3_3 O1_3 89.01(10) . . ? O5_3 Mn3_3 O1_3 71.40(8) . . ? O2_3 Mn3_3 O1_3 73.27(8) . . ? O3_3 Mn3_3 O1_3 144.04(8) . . ? O7_3 Mn3_3 O4_3 88.24(10) . . ? O6_3 Mn3_3 O4_3 90.13(11) . . ? O5_3 Mn3_3 O4_3 70.72(9) . . ? O2_3 Mn3_3 O4_3 143.86(9) . . ? O3_3 Mn3_3 O4_3 73.33(8) . . ? O1_3 Mn3_3 O4_3 142.12(8) . . ? C1_3 O1_3 C10_3 113.6(3) . . ? C1_3 O1_3 Mn3_3 111.04(19) . . ? C10_3 O1_3 Mn3_3 110.89(19) . . ? C2_3 O2_3 C3_3 115.2(2) . . ? C2_3 O2_3 Mn3_3 113.44(19) . . ? C3_3 O2_3 Mn3_3 112.7(2) . . ? C4_3 O3_3 C5_3 115.0(3) . . ? C4_3 O3_3 Mn3_3 112.54(19) . . ? C5_3 O3_3 Mn3_3 112.26(18) . . ? C6_3 O4_3 C7_3 114.3(3) . . ? C6_3 O4_3 Mn3_3 110.85(19) . . ? C7_3 O4_3 Mn3_3 109.6(2) . . ? C8_3 O5_3 C9_3 118.1(2) . . ? C8_3 O5_3 Mn3_3 121.6(2) . . ? C9_3 O5_3 Mn3_3 119.87(19) . . ? Mn3_3 O6_3 H6W1_3 119(2) . . ? Mn3_3 O6_3 H6W2_3 134(3) . . ? H6W1_3 O6_3 H6W2_3 106(3) . . ? Mn3_3 O7_3 H7W1_3 129(2) . . ? Mn3_3 O7_3 H7W2_3 125(2) . . ? H7W1_3 O7_3 H7W2_3 105(2) . . ? O1_3 C1_3 C2_3 107.4(3) . . ? O1_3 C1_3 H1A_3 110.2 . . ? C2_3 C1_3 H1A_3 110.2 . . ? O1_3 C1_3 H1B_3 110.2 . . ? C2_3 C1_3 H1B_3 110.2 . . ? H1A_3 C1_3 H1B_3 108.5 . . ? O2_3 C2_3 C1_3 106.7(3) . . ? O2_3 C2_3 H2A_3 110.4 . . ? C1_3 C2_3 H2A_3 110.4 . . ? O2_3 C2_3 H2B_3 110.4 . . ? C1_3 C2_3 H2B_3 110.4 . . ? H2A_3 C2_3 H2B_3 108.6 . . ? O2_3 C3_3 C4_3 106.1(3) . . ? O2_3 C3_3 H3A_3 110.5 . . ? C4_3 C3_3 H3A_3 110.5 . . ? O2_3 C3_3 H3B_3 110.5 . . ? C4_3 C3_3 H3B_3 110.5 . . ? H3A_3 C3_3 H3B_3 108.7 . . ? O3_3 C4_3 C3_3 106.4(3) . . ? O3_3 C4_3 H4A_3 110.4 . . ? C3_3 C4_3 H4A_3 110.4 . . ? O3_3 C4_3 H4B_3 110.4 . . ? C3_3 C4_3 H4B_3 110.4 . . ? H4A_3 C4_3 H4B_3 108.6 . . ? O3_3 C5_3 C6_3 106.4(3) . . ? O3_3 C5_3 H5A_3 110.4 . . ? C6_3 C5_3 H5A_3 110.4 . . ? O3_3 C5_3 H5B_3 110.4 . . ? C6_3 C5_3 H5B_3 110.4 . . ? H5A_3 C5_3 H5B_3 108.6 . . ? O4_3 C6_3 C5_3 107.8(3) . . ? O4_3 C6_3 H6A_3 110.2 . . ? C5_3 C6_3 H6A_3 110.2 . . ? O4_3 C6_3 H6B_3 110.2 . . ? C5_3 C6_3 H6B_3 110.2 . . ? H6A_3 C6_3 H6B_3 108.5 . . ? O4_3 C7_3 C8_3 107.1(3) . . ? O4_3 C7_3 H7A_3 110.3 . . ? C8_3 C7_3 H7A_3 110.3 . . ? O4_3 C7_3 H7B_3 110.3 . . ? C8_3 C7_3 H7B_3 110.3 . . ? H7A_3 C7_3 H7B_3 108.6 . . ? O5_3 C8_3 C7_3 106.7(3) . . ? O5_3 C8_3 H8A_3 110.4 . . ? C7_3 C8_3 H8A_3 110.4 . . ? O5_3 C8_3 H8B_3 110.4 . . ? C7_3 C8_3 H8B_3 110.4 . . ? H8A_3 C8_3 H8B_3 108.6 . . ? O5_3 C9_3 C10_3 106.7(3) . . ? O5_3 C9_3 H9A_3 110.4 . . ? C10_3 C9_3 H9A_3 110.4 . . ? O5_3 C9_3 H9B_3 110.4 . . ? C10_3 C9_3 H9B_3 110.4 . . ? H9A_3 C9_3 H9B_3 108.6 . . ? O1_3 C10_3 C9_3 105.5(3) . . ? O1_3 C10_3 H10A_3 110.6 . . ? C9_3 C10_3 H10A_3 110.6 . . ? O1_3 C10_3 H10B_3 110.6 . . ? C9_3 C10_3 H10B_3 110.6 . . ? H10A_3 C10_3 H10B_3 108.8 . . ? O10_4 N1_4 O8_4 121.8(3) . . ? O10_4 N1_4 O9_4 119.8(3) . . ? O8_4 N1_4 O9_4 118.4(3) . . ? O10_5 N2_5 O8_5 121.9(3) . . ? O10_5 N2_5 O9_5 119.6(3) . . ? O8_5 N2_5 O9_5 118.5(3) . . ? O10_6 N3_6 O8_6 121.7(3) . . ? O10_6 N3_6 O9_6 119.2(3) . . ? O8_6 N3_6 O9_6 119.0(3) . . ? O10_7 N4_7 O8_7 121.8(3) . . ? O10_7 N4_7 O9_7 119.0(3) . . ? O8_7 N4_7 O9_7 119.3(3) . . ? O10_8 N5_8 O9_8 120.0(3) . . ? O10_8 N5_8 O8_8 121.2(3) . . ? O9_8 N5_8 O8_8 118.8(3) . . ? O10_9 N6_9 O8_9 121.8(3) . . ? O10_9 N6_9 O9_9 120.0(3) . . ? O8_9 N6_9 O9_9 118.2(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O7_1 Mn1_1 O1_1 C1_1 65.4(2) . . . . ? O6_1 Mn1_1 O1_1 C1_1 -116.2(2) . . . . ? O5_1 Mn1_1 O1_1 C1_1 156.3(2) . . . . ? O2_1 Mn1_1 O1_1 C1_1 -16.03(19) . . . . ? O3_1 Mn1_1 O1_1 C1_1 -34.5(3) . . . . ? O4_1 Mn1_1 O1_1 C1_1 149.94(19) . . . . ? O7_1 Mn1_1 O1_1 C10_1 -60.7(2) . . . . ? O6_1 Mn1_1 O1_1 C10_1 117.8(2) . . . . ? O5_1 Mn1_1 O1_1 C10_1 30.3(2) . . . . ? O2_1 Mn1_1 O1_1 C10_1 -142.1(2) . . . . ? O3_1 Mn1_1 O1_1 C10_1 -160.55(19) . . . . ? O4_1 Mn1_1 O1_1 C10_1 23.9(3) . . . . ? O7_1 Mn1_1 O2_1 C3_1 120.4(2) . . . . ? O6_1 Mn1_1 O2_1 C3_1 -61.6(2) . . . . ? O5_1 Mn1_1 O2_1 C3_1 -160.60(19) . . . . ? O3_1 Mn1_1 O2_1 C3_1 20.6(2) . . . . ? O4_1 Mn1_1 O2_1 C3_1 46.5(3) . . . . ? O1_1 Mn1_1 O2_1 C3_1 -148.4(2) . . . . ? O7_1 Mn1_1 O2_1 C2_1 -108.9(2) . . . . ? O6_1 Mn1_1 O2_1 C2_1 69.2(2) . . . . ? O5_1 Mn1_1 O2_1 C2_1 -29.9(3) . . . . ? O3_1 Mn1_1 O2_1 C2_1 151.4(2) . . . . ? O4_1 Mn1_1 O2_1 C2_1 177.20(19) . . . . ? O1_1 Mn1_1 O2_1 C2_1 -17.6(2) . . . . ? O7_1 Mn1_1 O3_1 C4_1 -65.7(2) . . . . ? O6_1 Mn1_1 O3_1 C4_1 114.6(2) . . . . ? O5_1 Mn1_1 O3_1 C4_1 -165.69(19) . . . . ? O2_1 Mn1_1 O3_1 C4_1 13.10(19) . . . . ? O4_1 Mn1_1 O3_1 C4_1 -151.3(2) . . . . ? O1_1 Mn1_1 O3_1 C4_1 31.6(3) . . . . ? O7_1 Mn1_1 O3_1 C5_1 64.2(2) . . . . ? O6_1 Mn1_1 O3_1 C5_1 -115.4(2) . . . . ? O5_1 Mn1_1 O3_1 C5_1 -35.7(3) . . . . ? O2_1 Mn1_1 O3_1 C5_1 143.1(2) . . . . ? O4_1 Mn1_1 O3_1 C5_1 -21.3(2) . . . . ? O1_1 Mn1_1 O3_1 C5_1 161.6(2) . . . . ? O7_1 Mn1_1 O4_1 C7_1 122.0(2) . . . . ? O6_1 Mn1_1 O4_1 C7_1 -55.8(2) . . . . ? O5_1 Mn1_1 O4_1 C7_1 30.68(19) . . . . ? O2_1 Mn1_1 O4_1 C7_1 -165.98(19) . . . . ? O3_1 Mn1_1 O4_1 C7_1 -140.2(2) . . . . ? O1_1 Mn1_1 O4_1 C7_1 37.1(3) . . . . ? O7_1 Mn1_1 O4_1 C6_1 -110.1(2) . . . . ? O6_1 Mn1_1 O4_1 C6_1 72.1(2) . . . . ? O5_1 Mn1_1 O4_1 C6_1 158.5(2) . . . . ? O2_1 Mn1_1 O4_1 C6_1 -38.1(3) . . . . ? O3_1 Mn1_1 O4_1 C6_1 -12.4(2) . . . . ? O1_1 Mn1_1 O4_1 C6_1 164.9(2) . . . . ? O7_1 Mn1_1 O5_1 C9_1 87.8(2) . . . . ? O6_1 Mn1_1 O5_1 C9_1 -91.2(2) . . . . ? O2_1 Mn1_1 O5_1 C9_1 11.8(3) . . . . ? O3_1 Mn1_1 O5_1 C9_1 -170.2(2) . . . . ? O4_1 Mn1_1 O5_1 C9_1 175.1(2) . . . . ? O1_1 Mn1_1 O5_1 C9_1 -0.6(2) . . . . ? O7_1 Mn1_1 O5_1 C8_1 -90.8(2) . . . . ? O6_1 Mn1_1 O5_1 C8_1 90.2(2) . . . . ? O2_1 Mn1_1 O5_1 C8_1 -166.9(2) . . . . ? O3_1 Mn1_1 O5_1 C8_1 11.2(3) . . . . ? O4_1 Mn1_1 O5_1 C8_1 -3.5(2) . . . . ? O1_1 Mn1_1 O5_1 C8_1 -179.3(3) . . . . ? C10_1 O1_1 C1_1 C2_1 169.4(3) . . . . ? Mn1_1 O1_1 C1_1 C2_1 45.3(3) . . . . ? C3_1 O2_1 C2_1 C1_1 176.0(3) . . . . ? Mn1_1 O2_1 C2_1 C1_1 46.7(3) . . . . ? O1_1 C1_1 C2_1 O2_1 -60.4(4) . . . . ? C2_1 O2_1 C3_1 C4_1 -179.0(3) . . . . ? Mn1_1 O2_1 C3_1 C4_1 -49.4(3) . . . . ? C5_1 O3_1 C4_1 C3_1 -170.8(3) . . . . ? Mn1_1 O3_1 C4_1 C3_1 -43.0(3) . . . . ? O2_1 C3_1 C4_1 O3_1 60.0(3) . . . . ? C4_1 O3_1 C5_1 C6_1 178.8(3) . . . . ? Mn1_1 O3_1 C5_1 C6_1 50.2(3) . . . . ? C7_1 O4_1 C6_1 C5_1 168.4(3) . . . . ? Mn1_1 O4_1 C6_1 C5_1 42.2(3) . . . . ? O3_1 C5_1 C6_1 O4_1 -61.2(3) . . . . ? C6_1 O4_1 C7_1 C8_1 -178.6(3) . . . . ? Mn1_1 O4_1 C7_1 C8_1 -52.1(3) . . . . ? C9_1 O5_1 C8_1 C7_1 159.1(3) . . . . ? Mn1_1 O5_1 C8_1 C7_1 -22.2(4) . . . . ? O4_1 C7_1 C8_1 O5_1 47.0(4) . . . . ? C8_1 O5_1 C9_1 C10_1 151.3(3) . . . . ? Mn1_1 O5_1 C9_1 C10_1 -27.4(3) . . . . ? C1_1 O1_1 C10_1 C9_1 -178.7(3) . . . . ? Mn1_1 O1_1 C10_1 C9_1 -53.9(3) . . . . ? O5_1 C9_1 C10_1 O1_1 51.6(3) . . . . ? O7_2 Mn2_2 O1_2 C10_2 61.3(2) . . . . ? O6_2 Mn2_2 O1_2 C10_2 -115.4(2) . . . . ? O5_2 Mn2_2 O1_2 C10_2 -27.8(2) . . . . ? O2_2 Mn2_2 O1_2 C10_2 142.8(2) . . . . ? O3_2 Mn2_2 O1_2 C10_2 163.9(2) . . . . ? O4_2 Mn2_2 O1_2 C10_2 -25.8(3) . . . . ? O7_2 Mn2_2 O1_2 C1_2 -64.2(2) . . . . ? O6_2 Mn2_2 O1_2 C1_2 119.0(2) . . . . ? O5_2 Mn2_2 O1_2 C1_2 -153.4(2) . . . . ? O2_2 Mn2_2 O1_2 C1_2 17.23(19) . . . . ? O3_2 Mn2_2 O1_2 C1_2 38.3(3) . . . . ? O4_2 Mn2_2 O1_2 C1_2 -151.34(19) . . . . ? O7_2 Mn2_2 O2_2 C2_2 107.8(2) . . . . ? O6_2 Mn2_2 O2_2 C2_2 -70.0(2) . . . . ? O5_2 Mn2_2 O2_2 C2_2 30.8(3) . . . . ? O3_2 Mn2_2 O2_2 C2_2 -151.5(2) . . . . ? O4_2 Mn2_2 O2_2 C2_2 -176.24(19) . . . . ? O1_2 Mn2_2 O2_2 C2_2 15.6(2) . . . . ? O7_2 Mn2_2 O2_2 C3_2 -118.6(2) . . . . ? O6_2 Mn2_2 O2_2 C3_2 63.5(2) . . . . ? O5_2 Mn2_2 O2_2 C3_2 164.4(2) . . . . ? O3_2 Mn2_2 O2_2 C3_2 -17.9(2) . . . . ? O4_2 Mn2_2 O2_2 C3_2 -42.7(3) . . . . ? O1_2 Mn2_2 O2_2 C3_2 149.2(2) . . . . ? O7_2 Mn2_2 O3_2 C5_2 -65.3(2) . . . . ? O6_2 Mn2_2 O3_2 C5_2 112.7(2) . . . . ? O5_2 Mn2_2 O3_2 C5_2 33.5(3) . . . . ? O2_2 Mn2_2 O3_2 C5_2 -144.2(2) . . . . ? O4_2 Mn2_2 O3_2 C5_2 20.8(2) . . . . ? O1_2 Mn2_2 O3_2 C5_2 -165.3(2) . . . . ? O7_2 Mn2_2 O3_2 C4_2 63.8(2) . . . . ? O6_2 Mn2_2 O3_2 C4_2 -118.1(2) . . . . ? O5_2 Mn2_2 O3_2 C4_2 162.64(19) . . . . ? O2_2 Mn2_2 O3_2 C4_2 -15.06(19) . . . . ? O4_2 Mn2_2 O3_2 C4_2 150.0(2) . . . . ? O1_2 Mn2_2 O3_2 C4_2 -36.2(3) . . . . ? O7_2 Mn2_2 O4_2 C7_2 -120.9(2) . . . . ? O6_2 Mn2_2 O4_2 C7_2 55.8(2) . . . . ? O5_2 Mn2_2 O4_2 C7_2 -31.3(2) . . . . ? O2_2 Mn2_2 O4_2 C7_2 165.31(19) . . . . ? O3_2 Mn2_2 O4_2 C7_2 140.7(2) . . . . ? O1_2 Mn2_2 O4_2 C7_2 -33.4(3) . . . . ? O7_2 Mn2_2 O4_2 C6_2 110.7(2) . . . . ? O6_2 Mn2_2 O4_2 C6_2 -72.6(2) . . . . ? O5_2 Mn2_2 O4_2 C6_2 -159.7(2) . . . . ? O2_2 Mn2_2 O4_2 C6_2 36.9(3) . . . . ? O3_2 Mn2_2 O4_2 C6_2 12.3(2) . . . . ? O1_2 Mn2_2 O4_2 C6_2 -161.8(2) . . . . ? O7_2 Mn2_2 O5_2 C9_2 -91.4(2) . . . . ? O6_2 Mn2_2 O5_2 C9_2 88.5(2) . . . . ? O2_2 Mn2_2 O5_2 C9_2 -16.7(3) . . . . ? O3_2 Mn2_2 O5_2 C9_2 167.0(2) . . . . ? O4_2 Mn2_2 O5_2 C9_2 179.9(3) . . . . ? O1_2 Mn2_2 O5_2 C9_2 -1.4(2) . . . . ? O7_2 Mn2_2 O5_2 C8_2 93.6(2) . . . . ? O6_2 Mn2_2 O5_2 C8_2 -86.5(2) . . . . ? O2_2 Mn2_2 O5_2 C8_2 168.3(2) . . . . ? O3_2 Mn2_2 O5_2 C8_2 -8.0(3) . . . . ? O4_2 Mn2_2 O5_2 C8_2 4.9(2) . . . . ? O1_2 Mn2_2 O5_2 C8_2 -176.4(3) . . . . ? C10_2 O1_2 C1_2 C2_2 -169.4(3) . . . . ? Mn2_2 O1_2 C1_2 C2_2 -45.7(3) . . . . ? C3_2 O2_2 C2_2 C1_2 -176.9(3) . . . . ? Mn2_2 O2_2 C2_2 C1_2 -44.3(3) . . . . ? O1_2 C1_2 C2_2 O2_2 59.0(4) . . . . ? C2_2 O2_2 C3_2 C4_2 178.9(3) . . . . ? Mn2_2 O2_2 C3_2 C4_2 46.2(3) . . . . ? C5_2 O3_2 C4_2 C3_2 171.1(3) . . . . ? Mn2_2 O3_2 C4_2 C3_2 43.8(3) . . . . ? O2_2 C3_2 C4_2 O3_2 -57.8(3) . . . . ? C4_2 O3_2 C5_2 C6_2 -178.8(3) . . . . ? Mn2_2 O3_2 C5_2 C6_2 -50.0(3) . . . . ? C7_2 O4_2 C6_2 C5_2 -168.1(3) . . . . ? Mn2_2 O4_2 C6_2 C5_2 -41.8(3) . . . . ? O3_2 C5_2 C6_2 O4_2 60.9(3) . . . . ? C6_2 O4_2 C7_2 C8_2 178.8(3) . . . . ? Mn2_2 O4_2 C7_2 C8_2 52.1(3) . . . . ? C9_2 O5_2 C8_2 C7_2 -154.9(3) . . . . ? Mn2_2 O5_2 C8_2 C7_2 20.1(4) . . . . ? O4_2 C7_2 C8_2 O5_2 -45.8(4) . . . . ? C8_2 O5_2 C9_2 C10_2 -156.1(3) . . . . ? Mn2_2 O5_2 C9_2 C10_2 28.7(3) . . . . ? C1_2 O1_2 C10_2 C9_2 176.0(3) . . . . ? Mn2_2 O1_2 C10_2 C9_2 51.6(3) . . . . ? O5_2 C9_2 C10_2 O1_2 -51.5(3) . . . . ? O7_3 Mn3_3 O1_3 C1_3 -65.7(2) . . . . ? O6_3 Mn3_3 O1_3 C1_3 116.2(2) . . . . ? O5_3 Mn3_3 O1_3 C1_3 -154.3(2) . . . . ? O2_3 Mn3_3 O1_3 C1_3 15.94(19) . . . . ? O3_3 Mn3_3 O1_3 C1_3 37.7(3) . . . . ? O4_3 Mn3_3 O1_3 C1_3 -154.82(19) . . . . ? O7_3 Mn3_3 O1_3 C10_3 61.6(2) . . . . ? O6_3 Mn3_3 O1_3 C10_3 -116.4(2) . . . . ? O5_3 Mn3_3 O1_3 C10_3 -27.0(2) . . . . ? O2_3 Mn3_3 O1_3 C10_3 143.3(2) . . . . ? O3_3 Mn3_3 O1_3 C10_3 165.06(19) . . . . ? O4_3 Mn3_3 O1_3 C10_3 -27.5(3) . . . . ? O7_3 Mn3_3 O2_3 C2_3 110.6(2) . . . . ? O6_3 Mn3_3 O2_3 C2_3 -69.3(2) . . . . ? O5_3 Mn3_3 O2_3 C2_3 32.3(3) . . . . ? O3_3 Mn3_3 O2_3 C2_3 -150.1(2) . . . . ? O1_3 Mn3_3 O2_3 C2_3 16.7(2) . . . . ? O4_3 Mn3_3 O2_3 C2_3 -172.9(2) . . . . ? O7_3 Mn3_3 O2_3 C3_3 -116.3(2) . . . . ? O6_3 Mn3_3 O2_3 C3_3 63.8(2) . . . . ? O5_3 Mn3_3 O2_3 C3_3 165.4(2) . . . . ? O3_3 Mn3_3 O2_3 C3_3 -17.0(2) . . . . ? O1_3 Mn3_3 O2_3 C3_3 149.8(2) . . . . ? O4_3 Mn3_3 O2_3 C3_3 -39.8(3) . . . . ? O7_3 Mn3_3 O3_3 C4_3 63.7(2) . . . . ? O6_3 Mn3_3 O3_3 C4_3 -118.2(2) . . . . ? O5_3 Mn3_3 O3_3 C4_3 161.24(19) . . . . ? O2_3 Mn3_3 O3_3 C4_3 -16.33(19) . . . . ? O1_3 Mn3_3 O3_3 C4_3 -38.1(3) . . . . ? O4_3 Mn3_3 O3_3 C4_3 149.9(2) . . . . ? O7_3 Mn3_3 O3_3 C5_3 -68.0(2) . . . . ? O6_3 Mn3_3 O3_3 C5_3 110.1(2) . . . . ? O5_3 Mn3_3 O3_3 C5_3 29.6(3) . . . . ? O2_3 Mn3_3 O3_3 C5_3 -148.0(2) . . . . ? O1_3 Mn3_3 O3_3 C5_3 -169.8(2) . . . . ? O4_3 Mn3_3 O3_3 C5_3 18.2(2) . . . . ? O7_3 Mn3_3 O4_3 C6_3 112.1(2) . . . . ? O6_3 Mn3_3 O4_3 C6_3 -69.1(2) . . . . ? O5_3 Mn3_3 O4_3 C6_3 -158.1(2) . . . . ? O2_3 Mn3_3 O4_3 C6_3 37.5(3) . . . . ? O3_3 Mn3_3 O4_3 C6_3 14.7(2) . . . . ? O1_3 Mn3_3 O4_3 C6_3 -157.6(2) . . . . ? O7_3 Mn3_3 O4_3 C7_3 -120.8(2) . . . . ? O6_3 Mn3_3 O4_3 C7_3 58.0(2) . . . . ? O5_3 Mn3_3 O4_3 C7_3 -31.03(19) . . . . ? O2_3 Mn3_3 O4_3 C7_3 164.59(19) . . . . ? O3_3 Mn3_3 O4_3 C7_3 141.8(2) . . . . ? O1_3 Mn3_3 O4_3 C7_3 -30.5(3) . . . . ? O7_3 Mn3_3 O5_3 C8_3 92.4(2) . . . . ? O6_3 Mn3_3 O5_3 C8_3 -86.5(2) . . . . ? O2_3 Mn3_3 O5_3 C8_3 168.5(2) . . . . ? O3_3 Mn3_3 O5_3 C8_3 -7.6(3) . . . . ? O1_3 Mn3_3 O5_3 C8_3 -175.7(3) . . . . ? O4_3 Mn3_3 O5_3 C8_3 3.9(2) . . . . ? O7_3 Mn3_3 O5_3 C9_3 -95.3(2) . . . . ? O6_3 Mn3_3 O5_3 C9_3 85.8(2) . . . . ? O2_3 Mn3_3 O5_3 C9_3 -19.2(3) . . . . ? O3_3 Mn3_3 O5_3 C9_3 164.7(2) . . . . ? O1_3 Mn3_3 O5_3 C9_3 -3.4(2) . . . . ? O4_3 Mn3_3 O5_3 C9_3 176.3(2) . . . . ? C10_3 O1_3 C1_3 C2_3 -170.2(3) . . . . ? Mn3_3 O1_3 C1_3 C2_3 -44.4(3) . . . . ? C3_3 O2_3 C2_3 C1_3 -177.1(3) . . . . ? Mn3_3 O2_3 C2_3 C1_3 -45.2(3) . . . . ? O1_3 C1_3 C2_3 O2_3 58.6(4) . . . . ? C2_3 O2_3 C3_3 C4_3 178.0(3) . . . . ? Mn3_3 O2_3 C3_3 C4_3 45.7(3) . . . . ? C5_3 O3_3 C4_3 C3_3 175.5(3) . . . . ? Mn3_3 O3_3 C4_3 C3_3 45.2(3) . . . . ? O2_3 C3_3 C4_3 O3_3 -58.9(3) . . . . ? C4_3 O3_3 C5_3 C6_3 -177.4(3) . . . . ? Mn3_3 O3_3 C5_3 C6_3 -47.0(3) . . . . ? C7_3 O4_3 C6_3 C5_3 -168.6(3) . . . . ? Mn3_3 O4_3 C6_3 C5_3 -44.1(3) . . . . ? O3_3 C5_3 C6_3 O4_3 60.1(4) . . . . ? C6_3 O4_3 C7_3 C8_3 177.9(3) . . . . ? Mn3_3 O4_3 C7_3 C8_3 52.8(3) . . . . ? C9_3 O5_3 C8_3 C7_3 -150.3(3) . . . . ? Mn3_3 O5_3 C8_3 C7_3 22.2(4) . . . . ? O4_3 C7_3 C8_3 O5_3 -47.9(4) . . . . ? C8_3 O5_3 C9_3 C10_3 -156.1(3) . . . . ? Mn3_3 O5_3 C9_3 C10_3 31.3(3) . . . . ? C1_3 O1_3 C10_3 C9_3 177.1(3) . . . . ? Mn3_3 O1_3 C10_3 C9_3 51.2(3) . . . . ? O5_3 C9_3 C10_3 O1_3 -52.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.698 _refine_diff_density_min -0.373 _refine_diff_density_rms 0.083 data_k05203 _audit_creation_method SHELXL-97 _chemical_name_systematic ; diaqua(15-crown-5)manganese(II) nitrate ; _chemical_formula_moiety '(C10 H24 O7 Mn 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Mn N2 O13' _chemical_formula_weight 435.25 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/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 14.728(2) _cell_length_b 14.154(2) _cell_length_c 26.168(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.44(1) _cell_angle_gamma 90.00 _cell_volume 5420.4(13) _cell_formula_units_Z 12 _cell_measurement_temperature 267(2) _cell_measurement_reflns_used 12932 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 1.600 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2724 _exptl_absorpt_coefficient_mu 0.800 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7954 _exptl_absorpt_correction_T_max 0.9462 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 267(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_reflns_number 18642 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_sigmaI/netI 0.0599 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9532 _reflns_number_gt 4178 _reflns_threshold_expression >2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997)' _computing_cell_refinement 'DENZO-SMN (Nonius, 1997)' _computing_data_reduction 'DENZO-SMN (Nonius, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL (Bruker, 1995)' _computing_publication_material 'SHELX-97 and local procedures' _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^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 9532 _refine_ls_number_parameters 739 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1195 _refine_ls_R_factor_gt 0.0392 _refine_ls_wR_factor_ref 0.1227 _refine_ls_wR_factor_gt 0.0921 _refine_ls_goodness_of_fit_ref 0.910 _refine_ls_restrained_S_all 0.909 _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 Mn1_1 Mn 0.25636(3) 0.49972(3) 0.009121(16) 0.03194(17) Uani 1 1 d . . . O1_1 O 0.37954(14) 0.53022(15) -0.03418(8) 0.0374(6) Uani 1 1 d . . . O2_1 O 0.34323(15) 0.60509(15) 0.05628(8) 0.0393(6) Uani 1 1 d . . . O3_1 O 0.20298(15) 0.50842(16) 0.08635(7) 0.0407(6) Uani 1 1 d . . . O4_1 O 0.11721(15) 0.42805(17) -0.00002(8) 0.0489(7) Uani 1 1 d . . . O5_1 O 0.23440(14) 0.43279(15) -0.06613(7) 0.0415(6) Uani 1 1 d . . . O6_1 O 0.32267(19) 0.37399(17) 0.03828(8) 0.0531(7) Uani 1 1 d D . . H6W1_1 H 0.336(3) 0.3315(19) 0.0193(9) 0.080 Uiso 1 1 d D . . H6W2_1 H 0.347(2) 0.359(2) 0.0668(5) 0.080 Uiso 1 1 d D . . O7_1 O 0.19091(19) 0.62393(18) -0.02242(9) 0.0537(7) Uani 1 1 d D . . H7W1_1 H 0.177(2) 0.6716(17) -0.0076(11) 0.080 Uiso 1 1 d D . . H7W2_1 H 0.158(2) 0.623(2) -0.0499(7) 0.080 Uiso 1 1 d D . . C1_1 C 0.4254(2) 0.6154(2) -0.01572(12) 0.0501(10) Uani 1 1 d . . . H1A_1 H 0.3902 0.6704 -0.0282 0.060 Uiso 1 1 calc R . . H1B_1 H 0.4853 0.6192 -0.0277 0.060 Uiso 1 1 calc R . . C2_1 C 0.4342(2) 0.6120(3) 0.04204(12) 0.0502(10) Uani 1 1 d . . . H2A_1 H 0.4702 0.5576 0.0546 0.060 Uiso 1 1 calc R . . H2B_1 H 0.4639 0.6687 0.0565 0.060 Uiso 1 1 calc R . . C3_1 C 0.3364(2) 0.5964(2) 0.11028(11) 0.0448(10) Uani 1 1 d . . . H3A_1 H 0.3629 0.6511 0.1287 0.054 Uiso 1 1 calc R . . H3B_1 H 0.3681 0.5402 0.1240 0.054 Uiso 1 1 calc R . . C4_1 C 0.2361(2) 0.5895(2) 0.11562(12) 0.0454(10) Uani 1 1 d . . . H4A_1 H 0.2264 0.5820 0.1514 0.054 Uiso 1 1 calc R . . H4B_1 H 0.2046 0.6461 0.1024 0.054 Uiso 1 1 calc R . . C5_1 C 0.1049(2) 0.4957(3) 0.08127(13) 0.0563(11) Uani 1 1 d . . . H5A_1 H 0.0744 0.5507 0.0652 0.068 Uiso 1 1 calc R . . H5B_1 H 0.0839 0.4867 0.1148 0.068 Uiso 1 1 calc R . . C6_1 C 0.0846(3) 0.4099(3) 0.04843(13) 0.0624(12) Uani 1 1 d . . . H6A_1 H 0.1150 0.3550 0.0646 0.075 Uiso 1 1 calc R . . H6B_1 H 0.0193 0.3979 0.0437 0.075 Uiso 1 1 calc R . . C7_1 C 0.1164(2) 0.3485(3) -0.03378(13) 0.0570(11) Uani 1 1 d . . . H7A_1 H 0.0543 0.3260 -0.0421 0.068 Uiso 1 1 calc R . . H7B_1 H 0.1527 0.2977 -0.0172 0.068 Uiso 1 1 calc R . . C8_1 C 0.1548(2) 0.3780(3) -0.08141(12) 0.0526(11) Uani 1 1 d . . . H8A_1 H 0.1705 0.3229 -0.1007 0.063 Uiso 1 1 calc R . . H8B_1 H 0.1105 0.4152 -0.1030 0.063 Uiso 1 1 calc R . . C9_1 C 0.3030(2) 0.4386(2) -0.10046(11) 0.0410(10) Uani 1 1 d . . . H9A_1 H 0.2751 0.4381 -0.1359 0.049 Uiso 1 1 calc R . . H9B_1 H 0.3445 0.3854 -0.0953 0.049 Uiso 1 1 calc R . . C10_1 C 0.3532(2) 0.5296(2) -0.08874(11) 0.0455(10) Uani 1 1 d . . . H10A_1 H 0.4067 0.5329 -0.1072 0.055 Uiso 1 1 calc R . . H10B_1 H 0.3141 0.5831 -0.0988 0.055 Uiso 1 1 calc R . . Mn2_2 Mn 0.24774(3) 0.49964(4) 0.328708(17) 0.03265(15) Uani 1 1 d . . . O1_2 O 0.12101(14) 0.47571(16) 0.36999(8) 0.0403(6) Uani 1 1 d . . . O2_2 O 0.15920(14) 0.39628(16) 0.28102(8) 0.0406(6) Uani 1 1 d . . . O3_2 O 0.30309(15) 0.48802(16) 0.25207(8) 0.0405(6) Uani 1 1 d . . . O4_2 O 0.38886(14) 0.56740(15) 0.33905(8) 0.0441(6) Uani 1 1 d . . . O5_2 O 0.26972(15) 0.56633(16) 0.40413(8) 0.0460(6) Uani 1 1 d . . . O6_2 O 0.1882(2) 0.62870(18) 0.29903(9) 0.0552(7) Uani 1 1 d D . . H6W1_2 H 0.176(3) 0.6736(18) 0.3166(10) 0.083 Uiso 1 1 d D . . H6W2_2 H 0.161(2) 0.638(2) 0.2707(6) 0.083 Uiso 1 1 d D . . O7_2 O 0.30802(18) 0.37407(17) 0.36146(9) 0.0507(7) Uani 1 1 d D . . H7W1_2 H 0.343(2) 0.376(2) 0.3881(8) 0.076 Uiso 1 1 d D . . H7W2_2 H 0.318(2) 0.3232(14) 0.3483(11) 0.076 Uiso 1 1 d D . . C1_2 C 0.0733(2) 0.3913(3) 0.35148(12) 0.0526(10) Uani 1 1 d . . . H1A_2 H 0.0124 0.3903 0.3622 0.063 Uiso 1 1 calc R . . H1B_2 H 0.1059 0.3357 0.3652 0.063 Uiso 1 1 calc R . . C2_2 C 0.0680(2) 0.3922(3) 0.29393(12) 0.0531(10) Uani 1 1 d . . . H2A_2 H 0.0379 0.3356 0.2798 0.064 Uiso 1 1 calc R . . H2B_2 H 0.0337 0.4468 0.2801 0.064 Uiso 1 1 calc R . . C3_2 C 0.1692(2) 0.4010(3) 0.22735(11) 0.0472(10) Uani 1 1 d . . . H3A_2 H 0.1381 0.4562 0.2120 0.057 Uiso 1 1 calc R . . H3B_2 H 0.1434 0.3451 0.2098 0.057 Uiso 1 1 calc R . . C4_2 C 0.2697(2) 0.4069(2) 0.22315(12) 0.0469(10) Uani 1 1 d . . . H4A_2 H 0.3003 0.3503 0.2370 0.056 Uiso 1 1 calc R . . H4B_2 H 0.2806 0.4135 0.1875 0.056 Uiso 1 1 calc R . . C5_2 C 0.4006(2) 0.4976(3) 0.25817(12) 0.0525(10) Uani 1 1 d . . . H5A_2 H 0.4229 0.5050 0.2249 0.063 Uiso 1 1 calc R . . H5B_2 H 0.4288 0.4420 0.2748 0.063 Uiso 1 1 calc R . . C6_2 C 0.4231(2) 0.5830(3) 0.29052(12) 0.0553(11) Uani 1 1 d . . . H6A_2 H 0.4887 0.5927 0.2955 0.066 Uiso 1 1 calc R . . H6B_2 H 0.3948 0.6386 0.2739 0.066 Uiso 1 1 calc R . . C7_2 C 0.3905(2) 0.6482(2) 0.37199(13) 0.0504(10) Uani 1 1 d . . . H7A_2 H 0.3552 0.6993 0.3549 0.061 Uiso 1 1 calc R . . H7B_2 H 0.4528 0.6698 0.3807 0.061 Uiso 1 1 calc R . . C8_2 C 0.3498(2) 0.6188(2) 0.41970(13) 0.0509(11) Uani 1 1 d . . . H8A_2 H 0.3930 0.5804 0.4414 0.061 Uiso 1 1 calc R . . H8B_2 H 0.3350 0.6741 0.4391 0.061 Uiso 1 1 calc R . . C9_2 C 0.1988(2) 0.5659(2) 0.43672(12) 0.0453(10) Uani 1 1 d . . . H9A_2 H 0.1602 0.6211 0.4303 0.054 Uiso 1 1 calc R . . H9B_2 H 0.2243 0.5662 0.4725 0.054 Uiso 1 1 calc R . . C10_2 C 0.1445(2) 0.4775(3) 0.42461(12) 0.0521(11) Uani 1 1 d . . . H10A_2 H 0.1805 0.4224 0.4357 0.063 Uiso 1 1 calc R . . H10B_2 H 0.0897 0.4779 0.4420 0.063 Uiso 1 1 calc R . . Mn3_3 Mn 0.24663(3) 0.50113(4) 0.662351(16) 0.03176(15) Uani 1 1 d . . . O1_3 O 0.12393(14) 0.46894(16) 0.70591(8) 0.0394(6) Uani 1 1 d . . . O2_3 O 0.16307(15) 0.39289(15) 0.61677(8) 0.0409(6) Uani 1 1 d . . . O3_3 O 0.29743(15) 0.49409(16) 0.58475(7) 0.0416(6) Uani 1 1 d . . . O4_3 O 0.38274(15) 0.58087(17) 0.66903(8) 0.0474(6) Uani 1 1 d . . . O5_3 O 0.26839(15) 0.56861(16) 0.73724(8) 0.0454(6) Uani 1 1 d . . . O6_3 O 0.17753(19) 0.62495(17) 0.63228(9) 0.0531(7) Uani 1 1 d D . . H6W1_3 H 0.160(2) 0.6673(19) 0.6497(9) 0.080 Uiso 1 1 d D . . H6W2_3 H 0.156(2) 0.635(2) 0.6030(5) 0.080 Uiso 1 1 d D . . O7_3 O 0.31844(19) 0.38019(18) 0.69397(9) 0.0527(7) Uani 1 1 d D . . H7W1_3 H 0.334(2) 0.3336(18) 0.6786(11) 0.079 Uiso 1 1 d D . . H7W2_3 H 0.348(2) 0.379(2) 0.7220(6) 0.079 Uiso 1 1 d D . . C1_3 C 0.0809(2) 0.3815(3) 0.68885(13) 0.0538(11) Uani 1 1 d . . . H1A_3 H 0.0209 0.3767 0.7007 0.065 Uiso 1 1 calc R . . H1B_3 H 0.1175 0.3283 0.7023 0.065 Uiso 1 1 calc R . . C2_3 C 0.0726(2) 0.3819(3) 0.63084(12) 0.0557(11) Uani 1 1 d . . . H2A_3 H 0.0460 0.3231 0.6173 0.067 Uiso 1 1 calc R . . H2B_3 H 0.0340 0.4337 0.6173 0.067 Uiso 1 1 calc R . . C3_3 C 0.1692(2) 0.3980(3) 0.56266(12) 0.0471(10) Uani 1 1 d . . . H3A_3 H 0.1341 0.4511 0.5476 0.056 Uiso 1 1 calc R . . H3B_3 H 0.1459 0.3405 0.5458 0.056 Uiso 1 1 calc R . . C4_3 C 0.2689(2) 0.4104(2) 0.55677(12) 0.0449(10) Uani 1 1 d . . . H4A_3 H 0.3036 0.3562 0.5707 0.054 Uiso 1 1 calc R . . H4B_3 H 0.2777 0.4173 0.5208 0.054 Uiso 1 1 calc R . . C5_3 C 0.3933(2) 0.5153(3) 0.58699(13) 0.0589(12) Uani 1 1 d . . . H5A_3 H 0.4102 0.5263 0.5527 0.071 Uiso 1 1 calc R . . H5B_3 H 0.4295 0.4632 0.6023 0.071 Uiso 1 1 calc R . . C6_3 C 0.4092(3) 0.6023(3) 0.61917(13) 0.0630(12) Uani 1 1 d . . . H6A_3 H 0.4732 0.6201 0.6220 0.076 Uiso 1 1 calc R . . H6B_3 H 0.3730 0.6543 0.6037 0.076 Uiso 1 1 calc R . . C7_3 C 0.3795(2) 0.6604(2) 0.70251(12) 0.0540(11) Uani 1 1 d . . . H7A_3 H 0.3384 0.7080 0.6865 0.065 Uiso 1 1 calc R . . H7B_3 H 0.4398 0.6881 0.7097 0.065 Uiso 1 1 calc R . . C8_3 C 0.3461(2) 0.6264(3) 0.75131(13) 0.0523(11) Uani 1 1 d . . . H8A_3 H 0.3934 0.5903 0.7714 0.063 Uiso 1 1 calc R . . H8B_3 H 0.3297 0.6796 0.7718 0.063 Uiso 1 1 calc R . . C9_3 C 0.1992(2) 0.5642(2) 0.77106(11) 0.0432(10) Uani 1 1 d . . . H9A_3 H 0.1575 0.6170 0.7649 0.052 Uiso 1 1 calc R . . H9B_3 H 0.2263 0.5665 0.8066 0.052 Uiso 1 1 calc R . . C10_3 C 0.1493(2) 0.4724(2) 0.76038(11) 0.0470(10) Uani 1 1 d . . . H10A_3 H 0.1885 0.4195 0.7714 0.056 Uiso 1 1 calc R . . H10B_3 H 0.0954 0.4700 0.7785 0.056 Uiso 1 1 calc R . . N1_4 N 0.0959(2) 0.6777(2) -0.14325(11) 0.0431(8) Uani 1 1 d . . . O8_4 O 0.08994(18) 0.60461(19) -0.11769(9) 0.0634(8) Uani 1 1 d . . . O9_4 O 0.1654(2) 0.72746(19) -0.13289(9) 0.0702(9) Uani 1 1 d . . . O10_4 O 0.03897(19) 0.7000(2) -0.17848(10) 0.0772(10) Uani 1 1 d . . . N2_5 N 0.0747(2) 0.6829(2) 0.18124(12) 0.0432(8) Uani 1 1 d . . . O8_5 O 0.0581(2) 0.6107(2) 0.20520(11) 0.0854(10) Uani 1 1 d . . . O9_5 O 0.13885(18) 0.73364(19) 0.19994(9) 0.0658(8) Uani 1 1 d . . . O10_5 O 0.03296(18) 0.7029(2) 0.13984(10) 0.0748(9) Uani 1 1 d . . . N3_6 N 0.0777(2) 0.6830(2) 0.51342(12) 0.0450(8) Uani 1 1 d . . . O8_6 O 0.0488(2) 0.6104(2) 0.53183(11) 0.0908(11) Uani 1 1 d . . . O9_6 O 0.15202(19) 0.71574(19) 0.53403(9) 0.0640(8) Uani 1 1 d . . . O10_6 O 0.03810(17) 0.72127(19) 0.47532(10) 0.0652(8) Uani 1 1 d . . . N4_7 N 0.4292(2) 0.3146(2) 0.15730(11) 0.0404(8) Uani 1 1 d . . . O8_7 O 0.4583(2) 0.3853(2) 0.13765(11) 0.0832(10) Uani 1 1 d . . . O9_7 O 0.35936(17) 0.27504(18) 0.13520(8) 0.0603(8) Uani 1 1 d . . . O10_7 O 0.46477(16) 0.28296(17) 0.19836(9) 0.0603(8) Uani 1 1 d . . . N5_8 N 0.4127(2) 0.3201(2) 0.48068(11) 0.0417(8) Uani 1 1 d . . . O8_8 O 0.41787(18) 0.39238(19) 0.45410(9) 0.0632(8) Uani 1 1 d . . . O9_8 O 0.34939(19) 0.26398(18) 0.46838(9) 0.0649(8) Uani 1 1 d . . . O10_8 O 0.46544(18) 0.30529(19) 0.51953(10) 0.0752(9) Uani 1 1 d . . . N6_9 N 0.4048(2) 0.3223(2) 0.81461(11) 0.0427(8) Uani 1 1 d . . . O8_9 O 0.4223(2) 0.3942(2) 0.79059(10) 0.0762(9) Uani 1 1 d . . . O9_9 O 0.32821(18) 0.28471(18) 0.80317(9) 0.0621(8) Uani 1 1 d . . . O10_9 O 0.45806(17) 0.28882(19) 0.84895(10) 0.0655(8) Uani 1 1 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 Mn1_1 0.0308(3) 0.0336(4) 0.0317(3) -0.0025(3) 0.0048(2) 0.0001(3) O1_1 0.0355(14) 0.0399(15) 0.0370(13) -0.0006(11) 0.0057(11) -0.0057(12) O2_1 0.0345(15) 0.0447(16) 0.0389(13) -0.0050(12) 0.0048(11) -0.0012(13) O3_1 0.0405(15) 0.0444(17) 0.0386(12) -0.0088(12) 0.0105(11) -0.0030(13) O4_1 0.0490(16) 0.0552(18) 0.0447(14) -0.0068(13) 0.0155(12) -0.0160(14) O5_1 0.0408(15) 0.0472(17) 0.0378(13) -0.0094(12) 0.0101(12) -0.0075(13) O6_1 0.076(2) 0.0460(19) 0.0369(14) 0.0041(13) 0.0050(15) 0.0228(15) O7_1 0.0607(18) 0.0517(19) 0.0466(15) -0.0004(13) -0.0028(14) 0.0191(15) C1_1 0.043(2) 0.052(3) 0.058(2) -0.007(2) 0.0162(19) -0.017(2) C2_1 0.035(2) 0.055(3) 0.060(2) -0.013(2) 0.002(2) -0.005(2) C3_1 0.053(3) 0.043(2) 0.037(2) -0.0072(18) -0.0025(18) -0.001(2) C4_1 0.059(3) 0.041(2) 0.036(2) -0.0096(18) 0.0056(19) 0.007(2) C5_1 0.043(2) 0.078(3) 0.051(2) -0.010(2) 0.0224(19) -0.008(2) C6_1 0.060(3) 0.078(3) 0.053(2) -0.013(2) 0.025(2) -0.031(2) C7_1 0.059(3) 0.056(3) 0.057(2) -0.009(2) 0.012(2) -0.024(2) C8_1 0.050(3) 0.059(3) 0.049(2) -0.014(2) 0.005(2) -0.017(2) C9_1 0.046(2) 0.050(3) 0.0271(18) -0.0005(17) 0.0044(17) 0.006(2) C10_1 0.052(3) 0.052(3) 0.034(2) 0.0073(18) 0.0108(18) -0.002(2) Mn2_2 0.0307(3) 0.0328(3) 0.0352(3) -0.0039(2) 0.0069(2) -0.0007(2) O1_2 0.0365(14) 0.0472(16) 0.0378(13) -0.0009(12) 0.0064(11) -0.0069(12) O2_2 0.0348(15) 0.0480(16) 0.0396(14) -0.0047(12) 0.0068(11) -0.0010(12) O3_2 0.0381(15) 0.0424(16) 0.0423(13) -0.0078(12) 0.0101(11) -0.0018(13) O4_2 0.0440(15) 0.0457(17) 0.0436(14) -0.0053(12) 0.0102(12) -0.0112(13) O5_2 0.0406(15) 0.0547(17) 0.0439(14) -0.0154(12) 0.0096(12) -0.0105(13) O6_2 0.076(2) 0.0472(19) 0.0413(15) -0.0001(13) 0.0040(15) 0.0217(16) O7_2 0.0633(19) 0.0397(17) 0.0460(15) -0.0061(13) -0.0080(13) 0.0158(15) C1_2 0.043(2) 0.058(3) 0.058(2) -0.001(2) 0.010(2) -0.013(2) C2_2 0.039(2) 0.064(3) 0.056(2) -0.010(2) 0.006(2) -0.012(2) C3_2 0.058(3) 0.045(3) 0.037(2) -0.0109(18) -0.0012(19) -0.005(2) C4_2 0.058(3) 0.046(3) 0.038(2) -0.0056(18) 0.0110(19) 0.009(2) C5_2 0.040(2) 0.071(3) 0.050(2) -0.004(2) 0.0154(18) -0.002(2) C6_2 0.050(3) 0.070(3) 0.048(2) -0.002(2) 0.017(2) -0.016(2) C7_2 0.051(3) 0.048(3) 0.053(2) -0.010(2) 0.007(2) -0.016(2) C8_2 0.051(3) 0.051(3) 0.050(2) -0.013(2) 0.000(2) -0.013(2) C9_2 0.048(2) 0.057(3) 0.0326(19) 0.0011(19) 0.0143(18) 0.007(2) C10_2 0.053(3) 0.071(3) 0.035(2) 0.0025(19) 0.0154(18) -0.006(2) Mn3_3 0.0295(3) 0.0332(3) 0.0330(3) -0.0032(2) 0.0053(2) 0.0006(2) O1_3 0.0367(14) 0.0435(15) 0.0383(13) -0.0009(11) 0.0056(11) -0.0048(12) O2_3 0.0399(15) 0.0466(16) 0.0369(13) -0.0074(12) 0.0072(11) -0.0051(13) O3_3 0.0408(15) 0.0460(16) 0.0394(13) -0.0074(12) 0.0103(11) -0.0025(13) O4_3 0.0442(15) 0.0552(17) 0.0443(14) -0.0069(13) 0.0119(12) -0.0111(13) O5_3 0.0416(15) 0.0579(18) 0.0378(13) -0.0136(12) 0.0098(12) -0.0140(13) O6_3 0.070(2) 0.0486(19) 0.0395(14) 0.0019(13) 0.0026(15) 0.0231(15) O7_3 0.0605(19) 0.053(2) 0.0418(15) -0.0010(13) -0.0049(14) 0.0229(15) C1_3 0.048(3) 0.054(3) 0.062(3) -0.010(2) 0.016(2) -0.018(2) C2_3 0.046(3) 0.065(3) 0.057(2) -0.019(2) 0.009(2) -0.019(2) C3_3 0.048(3) 0.048(3) 0.043(2) -0.0133(18) -0.0016(18) -0.002(2) C4_3 0.055(3) 0.047(3) 0.0322(19) -0.0025(18) 0.0008(18) 0.010(2) C5_3 0.049(3) 0.085(3) 0.045(2) -0.009(2) 0.0153(19) -0.015(2) C6_3 0.060(3) 0.078(3) 0.055(3) -0.007(2) 0.022(2) -0.028(2) C7_3 0.063(3) 0.049(3) 0.051(2) -0.011(2) 0.009(2) -0.015(2) C8_3 0.053(3) 0.053(3) 0.050(2) -0.013(2) 0.000(2) -0.015(2) C9_3 0.049(3) 0.054(3) 0.0275(19) -0.0033(18) 0.0069(17) 0.003(2) C10_3 0.054(3) 0.054(3) 0.034(2) 0.0038(18) 0.0091(18) -0.001(2) N1_4 0.052(2) 0.040(2) 0.0386(19) -0.0060(17) 0.0105(17) 0.004(2) O8_4 0.079(2) 0.0505(19) 0.0614(17) 0.0135(15) 0.0098(15) -0.0148(16) O9_4 0.089(2) 0.063(2) 0.0562(17) 0.0042(15) 0.0008(16) -0.0319(18) O10_4 0.068(2) 0.093(2) 0.0651(18) 0.0044(17) -0.0164(16) 0.0270(18) N2_5 0.047(2) 0.038(2) 0.048(2) -0.0035(17) 0.0147(18) 0.0026(18) O8_5 0.110(3) 0.058(2) 0.094(2) 0.0220(18) 0.0429(19) -0.0097(19) O9_5 0.071(2) 0.076(2) 0.0500(16) -0.0085(15) 0.0022(15) -0.0260(17) O10_5 0.074(2) 0.079(2) 0.0637(19) -0.0014(16) -0.0242(16) 0.0147(17) N3_6 0.049(2) 0.040(2) 0.048(2) -0.0072(17) 0.0144(18) -0.0004(19) O8_6 0.101(3) 0.064(2) 0.112(3) 0.0236(19) 0.031(2) -0.021(2) O9_6 0.069(2) 0.069(2) 0.0508(16) -0.0006(14) -0.0086(15) -0.0177(17) O10_6 0.0588(19) 0.075(2) 0.0587(17) 0.0095(15) -0.0074(15) 0.0070(16) N4_7 0.046(2) 0.034(2) 0.0430(19) -0.0038(16) 0.0116(17) 0.0007(18) O8_7 0.101(3) 0.057(2) 0.096(2) 0.0195(18) 0.0330(19) -0.0195(18) O9_7 0.0626(19) 0.069(2) 0.0453(15) -0.0047(14) -0.0104(14) -0.0208(16) O10_7 0.0570(18) 0.0627(19) 0.0568(17) 0.0072(15) -0.0130(14) 0.0013(15) N5_8 0.044(2) 0.040(2) 0.0417(19) -0.0042(17) 0.0077(17) 0.0006(19) O8_8 0.078(2) 0.0528(19) 0.0591(17) 0.0144(15) 0.0092(15) -0.0188(16) O9_8 0.085(2) 0.057(2) 0.0498(16) 0.0021(14) -0.0039(15) -0.0302(17) O10_8 0.068(2) 0.071(2) 0.078(2) 0.0041(16) -0.0272(16) 0.0080(17) N6_9 0.049(2) 0.042(2) 0.0392(19) -0.0051(16) 0.0118(17) 0.0021(19) O8_9 0.099(2) 0.060(2) 0.0738(19) 0.0149(17) 0.0254(17) -0.0238(18) O9_9 0.0623(19) 0.061(2) 0.0590(17) 0.0027(14) -0.0120(15) -0.0115(16) O10_9 0.0509(19) 0.079(2) 0.0633(17) 0.0042(16) -0.0084(15) 0.0147(16) _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 Mn1_1 O7_1 2.127(2) . ? Mn1_1 O6_1 2.130(2) . ? Mn1_1 O5_1 2.1764(19) . ? Mn1_1 O2_1 2.243(2) . ? Mn1_1 O3_1 2.253(2) . ? Mn1_1 O4_1 2.275(2) . ? Mn1_1 O1_1 2.285(2) . ? O1_1 C10_1 1.437(3) . ? O1_1 C1_1 1.439(3) . ? O2_1 C3_1 1.433(3) . ? O2_1 C2_1 1.434(4) . ? O3_1 C4_1 1.435(3) . ? O3_1 C5_1 1.447(4) . ? O4_1 C6_1 1.428(3) . ? O4_1 C7_1 1.430(4) . ? O5_1 C8_1 1.425(3) . ? O5_1 C9_1 1.427(3) . ? O6_1 H6W1_1 0.819(10) . ? O6_1 H6W2_1 0.816(10) . ? O7_1 H7W1_1 0.816(10) . ? O7_1 H7W2_1 0.819(10) . ? C1_1 C2_1 1.503(4) . ? C1_1 H1A_1 0.9700 . ? C1_1 H1B_1 0.9700 . ? C2_1 H2A_1 0.9700 . ? C2_1 H2B_1 0.9700 . ? C3_1 C4_1 1.503(4) . ? C3_1 H3A_1 0.9700 . ? C3_1 H3B_1 0.9700 . ? C4_1 H4A_1 0.9700 . ? C4_1 H4B_1 0.9700 . ? C5_1 C6_1 1.499(4) . ? C5_1 H5A_1 0.9700 . ? C5_1 H5B_1 0.9700 . ? C6_1 H6A_1 0.9700 . ? C6_1 H6B_1 0.9700 . ? C7_1 C8_1 1.485(4) . ? C7_1 H7A_1 0.9700 . ? C7_1 H7B_1 0.9700 . ? C8_1 H8A_1 0.9700 . ? C8_1 H8B_1 0.9700 . ? C9_1 C10_1 1.500(4) . ? C9_1 H9A_1 0.9700 . ? C9_1 H9B_1 0.9700 . ? C10_1 H10A_1 0.9700 . ? C10_1 H10B_1 0.9700 . ? Mn2_2 O7_2 2.124(2) . ? Mn2_2 O6_2 2.135(2) . ? Mn2_2 O5_2 2.179(2) . ? Mn2_2 O2_2 2.243(2) . ? Mn2_2 O3_2 2.254(2) . ? Mn2_2 O4_2 2.277(2) . ? Mn2_2 O1_2 2.284(2) . ? O1_2 C10_2 1.433(3) . ? O1_2 C1_2 1.442(4) . ? O2_2 C2_2 1.422(4) . ? O2_2 C3_2 1.430(3) . ? O3_2 C4_2 1.431(4) . ? O3_2 C5_2 1.433(4) . ? O4_2 C7_2 1.431(3) . ? O4_2 C6_2 1.435(4) . ? O5_2 C8_2 1.415(3) . ? O5_2 C9_2 1.421(4) . ? O6_2 H6W1_2 0.816(10) . ? O6_2 H6W2_2 0.816(10) . ? O7_2 H7W1_2 0.822(10) . ? O7_2 H7W2_2 0.819(10) . ? C1_2 C2_2 1.499(4) . ? C1_2 H1A_2 0.9700 . ? C1_2 H1B_2 0.9700 . ? C2_2 H2A_2 0.9700 . ? C2_2 H2B_2 0.9700 . ? C3_2 C4_2 1.499(4) . ? C3_2 H3A_2 0.9700 . ? C3_2 H3B_2 0.9700 . ? C4_2 H4A_2 0.9700 . ? C4_2 H4B_2 0.9700 . ? C5_2 C6_2 1.491(4) . ? C5_2 H5A_2 0.9700 . ? C5_2 H5B_2 0.9700 . ? C6_2 H6A_2 0.9700 . ? C6_2 H6B_2 0.9700 . ? C7_2 C8_2 1.503(4) . ? C7_2 H7A_2 0.9700 . ? C7_2 H7B_2 0.9700 . ? C8_2 H8A_2 0.9700 . ? C8_2 H8B_2 0.9700 . ? C9_2 C10_2 1.498(4) . ? C9_2 H9A_2 0.9700 . ? C9_2 H9B_2 0.9700 . ? C10_2 H10A_2 0.9700 . ? C10_2 H10B_2 0.9700 . ? Mn3_3 O7_3 2.130(2) . ? Mn3_3 O6_3 2.132(2) . ? Mn3_3 O5_3 2.171(2) . ? Mn3_3 O2_3 2.226(2) . ? Mn3_3 O3_3 2.244(2) . ? Mn3_3 O1_3 2.288(2) . ? Mn3_3 O4_3 2.290(2) . ? O1_3 C10_3 1.433(3) . ? O1_3 C1_3 1.438(4) . ? O2_3 C3_3 1.431(3) . ? O2_3 C2_3 1.431(4) . ? O3_3 C4_3 1.431(4) . ? O3_3 C5_3 1.439(4) . ? O4_3 C7_3 1.430(4) . ? O4_3 C6_3 1.435(4) . ? O5_3 C8_3 1.421(4) . ? O5_3 C9_3 1.424(3) . ? O6_3 H6W1_3 0.815(10) . ? O6_3 H6W2_3 0.809(10) . ? O7_3 H7W1_3 0.818(10) . ? O7_3 H7W2_3 0.809(10) . ? C1_3 C2_3 1.509(4) . ? C1_3 H1A_3 0.9700 . ? C1_3 H1B_3 0.9700 . ? C2_3 H2A_3 0.9700 . ? C2_3 H2B_3 0.9700 . ? C3_3 C4_3 1.503(4) . ? C3_3 H3A_3 0.9700 . ? C3_3 H3B_3 0.9700 . ? C4_3 H4A_3 0.9700 . ? C4_3 H4B_3 0.9700 . ? C5_3 C6_3 1.495(5) . ? C5_3 H5A_3 0.9700 . ? C5_3 H5B_3 0.9700 . ? C6_3 H6A_3 0.9700 . ? C6_3 H6B_3 0.9700 . ? C7_3 C8_3 1.498(4) . ? C7_3 H7A_3 0.9700 . ? C7_3 H7B_3 0.9700 . ? C8_3 H8A_3 0.9700 . ? C8_3 H8B_3 0.9700 . ? C9_3 C10_3 1.504(4) . ? C9_3 H9A_3 0.9700 . ? C9_3 H9B_3 0.9700 . ? C10_3 H10A_3 0.9700 . ? C10_3 H10B_3 0.9700 . ? N1_4 O10_4 1.216(3) . ? N1_4 O8_4 1.240(3) . ? N1_4 O9_4 1.247(3) . ? N2_5 O10_5 1.217(3) . ? N2_5 O8_5 1.237(3) . ? N2_5 O9_5 1.243(3) . ? N3_6 O10_6 1.224(3) . ? N3_6 O8_6 1.231(3) . ? N3_6 O9_6 1.254(3) . ? N4_7 O8_7 1.224(3) . ? N4_7 O10_7 1.226(3) . ? N4_7 O9_7 1.253(3) . ? N5_8 O10_8 1.226(3) . ? N5_8 O9_8 1.239(3) . ? N5_8 O8_8 1.244(3) . ? N6_9 O10_9 1.220(3) . ? N6_9 O8_9 1.238(3) . ? N6_9 O9_9 1.253(3) . ? 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 O7_1 Mn1_1 O6_1 178.16(9) . . ? O7_1 Mn1_1 O5_1 89.64(9) . . ? O6_1 Mn1_1 O5_1 88.63(8) . . ? O7_1 Mn1_1 O2_1 82.51(9) . . ? O6_1 Mn1_1 O2_1 98.52(9) . . ? O5_1 Mn1_1 O2_1 143.61(8) . . ? O7_1 Mn1_1 O3_1 96.57(9) . . ? O6_1 Mn1_1 O3_1 85.21(9) . . ? O5_1 Mn1_1 O3_1 143.53(8) . . ? O2_1 Mn1_1 O3_1 72.84(8) . . ? O7_1 Mn1_1 O4_1 87.94(10) . . ? O6_1 Mn1_1 O4_1 92.10(10) . . ? O5_1 Mn1_1 O4_1 70.74(8) . . ? O2_1 Mn1_1 O4_1 143.69(8) . . ? O3_1 Mn1_1 O4_1 73.61(8) . . ? O7_1 Mn1_1 O1_1 90.11(10) . . ? O6_1 Mn1_1 O1_1 88.73(9) . . ? O5_1 Mn1_1 O1_1 71.30(8) . . ? O2_1 Mn1_1 O1_1 73.24(8) . . ? O3_1 Mn1_1 O1_1 144.18(8) . . ? O4_1 Mn1_1 O1_1 141.99(8) . . ? C10_1 O1_1 C1_1 113.8(2) . . ? C10_1 O1_1 Mn1_1 110.54(18) . . ? C1_1 O1_1 Mn1_1 111.13(18) . . ? C3_1 O2_1 C2_1 115.6(2) . . ? C3_1 O2_1 Mn1_1 112.74(19) . . ? C2_1 O2_1 Mn1_1 113.22(18) . . ? C4_1 O3_1 C5_1 115.1(2) . . ? C4_1 O3_1 Mn1_1 113.01(19) . . ? C5_1 O3_1 Mn1_1 110.86(17) . . ? C6_1 O4_1 C7_1 115.2(3) . . ? C6_1 O4_1 Mn1_1 112.06(19) . . ? C7_1 O4_1 Mn1_1 111.17(19) . . ? C8_1 O5_1 C9_1 118.2(2) . . ? C8_1 O5_1 Mn1_1 121.67(19) . . ? C9_1 O5_1 Mn1_1 120.04(18) . . ? Mn1_1 O6_1 H6W1_1 122(2) . . ? Mn1_1 O6_1 H6W2_1 133(2) . . ? H6W1_1 O6_1 H6W2_1 104.8(16) . . ? Mn1_1 O7_1 H7W1_1 129(2) . . ? Mn1_1 O7_1 H7W2_1 122(2) . . ? H7W1_1 O7_1 H7W2_1 106.0(16) . . ? O1_1 C1_1 C2_1 107.1(3) . . ? O1_1 C1_1 H1A_1 110.3 . . ? C2_1 C1_1 H1A_1 110.3 . . ? O1_1 C1_1 H1B_1 110.3 . . ? C2_1 C1_1 H1B_1 110.3 . . ? H1A_1 C1_1 H1B_1 108.5 . . ? O2_1 C2_1 C1_1 106.6(3) . . ? O2_1 C2_1 H2A_1 110.4 . . ? C1_1 C2_1 H2A_1 110.4 . . ? O2_1 C2_1 H2B_1 110.4 . . ? C1_1 C2_1 H2B_1 110.4 . . ? H2A_1 C2_1 H2B_1 108.6 . . ? O2_1 C3_1 C4_1 106.0(2) . . ? O2_1 C3_1 H3A_1 110.5 . . ? C4_1 C3_1 H3A_1 110.5 . . ? O2_1 C3_1 H3B_1 110.5 . . ? C4_1 C3_1 H3B_1 110.5 . . ? H3A_1 C3_1 H3B_1 108.7 . . ? O3_1 C4_1 C3_1 106.3(3) . . ? O3_1 C4_1 H4A_1 110.5 . . ? C3_1 C4_1 H4A_1 110.5 . . ? O3_1 C4_1 H4B_1 110.5 . . ? C3_1 C4_1 H4B_1 110.5 . . ? H4A_1 C4_1 H4B_1 108.7 . . ? O3_1 C5_1 C6_1 106.6(3) . . ? O3_1 C5_1 H5A_1 110.4 . . ? C6_1 C5_1 H5A_1 110.4 . . ? O3_1 C5_1 H5B_1 110.4 . . ? C6_1 C5_1 H5B_1 110.4 . . ? H5A_1 C5_1 H5B_1 108.6 . . ? O4_1 C6_1 C5_1 107.3(3) . . ? O4_1 C6_1 H6A_1 110.2 . . ? C5_1 C6_1 H6A_1 110.2 . . ? O4_1 C6_1 H6B_1 110.2 . . ? C5_1 C6_1 H6B_1 110.2 . . ? H6A_1 C6_1 H6B_1 108.5 . . ? O4_1 C7_1 C8_1 108.7(3) . . ? O4_1 C7_1 H7A_1 110.0 . . ? C8_1 C7_1 H7A_1 110.0 . . ? O4_1 C7_1 H7B_1 110.0 . . ? C8_1 C7_1 H7B_1 110.0 . . ? H7A_1 C7_1 H7B_1 108.3 . . ? O5_1 C8_1 C7_1 107.2(3) . . ? O5_1 C8_1 H8A_1 110.3 . . ? C7_1 C8_1 H8A_1 110.3 . . ? O5_1 C8_1 H8B_1 110.3 . . ? C7_1 C8_1 H8B_1 110.3 . . ? H8A_1 C8_1 H8B_1 108.5 . . ? O5_1 C9_1 C10_1 106.8(3) . . ? O5_1 C9_1 H9A_1 110.4 . . ? C10_1 C9_1 H9A_1 110.4 . . ? O5_1 C9_1 H9B_1 110.4 . . ? C10_1 C9_1 H9B_1 110.4 . . ? H9A_1 C9_1 H9B_1 108.6 . . ? O1_1 C10_1 C9_1 106.3(3) . . ? O1_1 C10_1 H10A_1 110.5 . . ? C9_1 C10_1 H10A_1 110.5 . . ? O1_1 C10_1 H10B_1 110.5 . . ? C9_1 C10_1 H10B_1 110.5 . . ? H10A_1 C10_1 H10B_1 108.7 . . ? O7_2 Mn2_2 O6_2 177.49(9) . . ? O7_2 Mn2_2 O5_2 89.09(9) . . ? O6_2 Mn2_2 O5_2 88.40(9) . . ? O7_2 Mn2_2 O2_2 82.49(9) . . ? O6_2 Mn2_2 O2_2 99.56(9) . . ? O5_2 Mn2_2 O2_2 143.55(9) . . ? O7_2 Mn2_2 O3_2 96.98(9) . . ? O6_2 Mn2_2 O3_2 85.05(9) . . ? O5_2 Mn2_2 O3_2 143.68(9) . . ? O2_2 Mn2_2 O3_2 72.73(8) . . ? O7_2 Mn2_2 O4_2 88.27(10) . . ? O6_2 Mn2_2 O4_2 90.88(10) . . ? O5_2 Mn2_2 O4_2 70.67(8) . . ? O2_2 Mn2_2 O4_2 143.76(8) . . ? O3_2 Mn2_2 O4_2 73.75(8) . . ? O7_2 Mn2_2 O1_2 90.67(10) . . ? O6_2 Mn2_2 O1_2 88.55(10) . . ? O5_2 Mn2_2 O1_2 71.47(8) . . ? O2_2 Mn2_2 O1_2 73.23(8) . . ? O3_2 Mn2_2 O1_2 143.72(8) . . ? O4_2 Mn2_2 O1_2 142.14(8) . . ? C10_2 O1_2 C1_2 113.8(3) . . ? C10_2 O1_2 Mn2_2 110.50(18) . . ? C1_2 O1_2 Mn2_2 110.94(19) . . ? C2_2 O2_2 C3_2 116.0(2) . . ? C2_2 O2_2 Mn2_2 113.56(18) . . ? C3_2 O2_2 Mn2_2 113.49(19) . . ? C4_2 O3_2 C5_2 114.6(2) . . ? C4_2 O3_2 Mn2_2 113.07(19) . . ? C5_2 O3_2 Mn2_2 110.60(17) . . ? C7_2 O4_2 C6_2 115.2(3) . . ? C7_2 O4_2 Mn2_2 111.21(19) . . ? C6_2 O4_2 Mn2_2 111.49(18) . . ? C8_2 O5_2 C9_2 118.4(2) . . ? C8_2 O5_2 Mn2_2 121.5(2) . . ? C9_2 O5_2 Mn2_2 119.81(19) . . ? Mn2_2 O6_2 H6W1_2 125(2) . . ? Mn2_2 O6_2 H6W2_2 128(2) . . ? H6W1_2 O6_2 H6W2_2 105.4(16) . . ? Mn2_2 O7_2 H7W1_2 121(2) . . ? Mn2_2 O7_2 H7W2_2 131(2) . . ? H7W1_2 O7_2 H7W2_2 105.0(16) . . ? O1_2 C1_2 C2_2 107.4(3) . . ? O1_2 C1_2 H1A_2 110.2 . . ? C2_2 C1_2 H1A_2 110.2 . . ? O1_2 C1_2 H1B_2 110.2 . . ? C2_2 C1_2 H1B_2 110.2 . . ? H1A_2 C1_2 H1B_2 108.5 . . ? O2_2 C2_2 C1_2 107.1(3) . . ? O2_2 C2_2 H2A_2 110.3 . . ? C1_2 C2_2 H2A_2 110.3 . . ? O2_2 C2_2 H2B_2 110.3 . . ? C1_2 C2_2 H2B_2 110.3 . . ? H2A_2 C2_2 H2B_2 108.5 . . ? O2_2 C3_2 C4_2 106.6(3) . . ? O2_2 C3_2 H3A_2 110.4 . . ? C4_2 C3_2 H3A_2 110.4 . . ? O2_2 C3_2 H3B_2 110.4 . . ? C4_2 C3_2 H3B_2 110.4 . . ? H3A_2 C3_2 H3B_2 108.6 . . ? O3_2 C4_2 C3_2 106.9(3) . . ? O3_2 C4_2 H4A_2 110.4 . . ? C3_2 C4_2 H4A_2 110.4 . . ? O3_2 C4_2 H4B_2 110.4 . . ? C3_2 C4_2 H4B_2 110.4 . . ? H4A_2 C4_2 H4B_2 108.6 . . ? O3_2 C5_2 C6_2 107.3(3) . . ? O3_2 C5_2 H5A_2 110.3 . . ? C6_2 C5_2 H5A_2 110.3 . . ? O3_2 C5_2 H5B_2 110.3 . . ? C6_2 C5_2 H5B_2 110.3 . . ? H5A_2 C5_2 H5B_2 108.5 . . ? O4_2 C6_2 C5_2 107.4(3) . . ? O4_2 C6_2 H6A_2 110.2 . . ? C5_2 C6_2 H6A_2 110.2 . . ? O4_2 C6_2 H6B_2 110.2 . . ? C5_2 C6_2 H6B_2 110.2 . . ? H6A_2 C6_2 H6B_2 108.5 . . ? O4_2 C7_2 C8_2 107.3(3) . . ? O4_2 C7_2 H7A_2 110.2 . . ? C8_2 C7_2 H7A_2 110.2 . . ? O4_2 C7_2 H7B_2 110.2 . . ? C8_2 C7_2 H7B_2 110.2 . . ? H7A_2 C7_2 H7B_2 108.5 . . ? O5_2 C8_2 C7_2 107.7(3) . . ? O5_2 C8_2 H8A_2 110.2 . . ? C7_2 C8_2 H8A_2 110.2 . . ? O5_2 C8_2 H8B_2 110.2 . . ? C7_2 C8_2 H8B_2 110.2 . . ? H8A_2 C8_2 H8B_2 108.5 . . ? O5_2 C9_2 C10_2 106.7(3) . . ? O5_2 C9_2 H9A_2 110.4 . . ? C10_2 C9_2 H9A_2 110.4 . . ? O5_2 C9_2 H9B_2 110.4 . . ? C10_2 C9_2 H9B_2 110.4 . . ? H9A_2 C9_2 H9B_2 108.6 . . ? O1_2 C10_2 C9_2 106.8(3) . . ? O1_2 C10_2 H10A_2 110.4 . . ? C9_2 C10_2 H10A_2 110.4 . . ? O1_2 C10_2 H10B_2 110.4 . . ? C9_2 C10_2 H10B_2 110.4 . . ? H10A_2 C10_2 H10B_2 108.6 . . ? O7_3 Mn3_3 O6_3 178.19(11) . . ? O7_3 Mn3_3 O5_3 89.22(9) . . ? O6_3 Mn3_3 O5_3 89.29(9) . . ? O7_3 Mn3_3 O2_3 82.85(9) . . ? O6_3 Mn3_3 O2_3 98.95(9) . . ? O5_3 Mn3_3 O2_3 143.43(9) . . ? O7_3 Mn3_3 O3_3 96.57(9) . . ? O6_3 Mn3_3 O3_3 84.05(9) . . ? O5_3 Mn3_3 O3_3 143.71(9) . . ? O2_3 Mn3_3 O3_3 72.84(8) . . ? O7_3 Mn3_3 O1_3 91.83(10) . . ? O6_3 Mn3_3 O1_3 88.66(10) . . ? O5_3 Mn3_3 O1_3 71.51(8) . . ? O2_3 Mn3_3 O1_3 73.13(8) . . ? O3_3 Mn3_3 O1_3 143.54(8) . . ? O7_3 Mn3_3 O4_3 88.52(10) . . ? O6_3 Mn3_3 O4_3 90.04(11) . . ? O5_3 Mn3_3 O4_3 71.04(8) . . ? O2_3 Mn3_3 O4_3 143.78(8) . . ? O3_3 Mn3_3 O4_3 73.33(8) . . ? O1_3 Mn3_3 O4_3 142.53(8) . . ? C10_3 O1_3 C1_3 113.3(2) . . ? C10_3 O1_3 Mn3_3 110.87(18) . . ? C1_3 O1_3 Mn3_3 111.23(19) . . ? C3_3 O2_3 C2_3 115.1(2) . . ? C3_3 O2_3 Mn3_3 113.78(19) . . ? C2_3 O2_3 Mn3_3 114.32(18) . . ? C4_3 O3_3 C5_3 115.1(3) . . ? C4_3 O3_3 Mn3_3 113.03(19) . . ? C5_3 O3_3 Mn3_3 112.30(18) . . ? C7_3 O4_3 C6_3 114.9(3) . . ? C7_3 O4_3 Mn3_3 110.19(19) . . ? C6_3 O4_3 Mn3_3 111.06(19) . . ? C8_3 O5_3 C9_3 118.4(2) . . ? C8_3 O5_3 Mn3_3 121.3(2) . . ? C9_3 O5_3 Mn3_3 119.88(18) . . ? Mn3_3 O6_3 H6W1_3 125(2) . . ? Mn3_3 O6_3 H6W2_3 128(2) . . ? H6W1_3 O6_3 H6W2_3 106.4(16) . . ? Mn3_3 O7_3 H7W1_3 128(2) . . ? Mn3_3 O7_3 H7W2_3 124(2) . . ? H7W1_3 O7_3 H7W2_3 106.3(16) . . ? O1_3 C1_3 C2_3 107.0(3) . . ? O1_3 C1_3 H1A_3 110.3 . . ? C2_3 C1_3 H1A_3 110.3 . . ? O1_3 C1_3 H1B_3 110.3 . . ? C2_3 C1_3 H1B_3 110.3 . . ? H1A_3 C1_3 H1B_3 108.6 . . ? O2_3 C2_3 C1_3 106.6(3) . . ? O2_3 C2_3 H2A_3 110.4 . . ? C1_3 C2_3 H2A_3 110.4 . . ? O2_3 C2_3 H2B_3 110.4 . . ? C1_3 C2_3 H2B_3 110.4 . . ? H2A_3 C2_3 H2B_3 108.6 . . ? O2_3 C3_3 C4_3 106.1(2) . . ? O2_3 C3_3 H3A_3 110.5 . . ? C4_3 C3_3 H3A_3 110.5 . . ? O2_3 C3_3 H3B_3 110.5 . . ? C4_3 C3_3 H3B_3 110.5 . . ? H3A_3 C3_3 H3B_3 108.7 . . ? O3_3 C4_3 C3_3 106.2(3) . . ? O3_3 C4_3 H4A_3 110.5 . . ? C3_3 C4_3 H4A_3 110.5 . . ? O3_3 C4_3 H4B_3 110.5 . . ? C3_3 C4_3 H4B_3 110.5 . . ? H4A_3 C4_3 H4B_3 108.7 . . ? O3_3 C5_3 C6_3 106.6(3) . . ? O3_3 C5_3 H5A_3 110.4 . . ? C6_3 C5_3 H5A_3 110.4 . . ? O3_3 C5_3 H5B_3 110.4 . . ? C6_3 C5_3 H5B_3 110.4 . . ? H5A_3 C5_3 H5B_3 108.6 . . ? O4_3 C6_3 C5_3 107.3(3) . . ? O4_3 C6_3 H6A_3 110.3 . . ? C5_3 C6_3 H6A_3 110.3 . . ? O4_3 C6_3 H6B_3 110.3 . . ? C5_3 C6_3 H6B_3 110.3 . . ? H6A_3 C6_3 H6B_3 108.5 . . ? O4_3 C7_3 C8_3 107.8(3) . . ? O4_3 C7_3 H7A_3 110.1 . . ? C8_3 C7_3 H7A_3 110.1 . . ? O4_3 C7_3 H7B_3 110.1 . . ? C8_3 C7_3 H7B_3 110.1 . . ? H7A_3 C7_3 H7B_3 108.5 . . ? O5_3 C8_3 C7_3 107.2(3) . . ? O5_3 C8_3 H8A_3 110.3 . . ? C7_3 C8_3 H8A_3 110.3 . . ? O5_3 C8_3 H8B_3 110.3 . . ? C7_3 C8_3 H8B_3 110.3 . . ? H8A_3 C8_3 H8B_3 108.5 . . ? O5_3 C9_3 C10_3 106.9(3) . . ? O5_3 C9_3 H9A_3 110.3 . . ? C10_3 C9_3 H9A_3 110.3 . . ? O5_3 C9_3 H9B_3 110.3 . . ? C10_3 C9_3 H9B_3 110.3 . . ? H9A_3 C9_3 H9B_3 108.6 . . ? O1_3 C10_3 C9_3 106.4(3) . . ? O1_3 C10_3 H10A_3 110.5 . . ? C9_3 C10_3 H10A_3 110.5 . . ? O1_3 C10_3 H10B_3 110.5 . . ? C9_3 C10_3 H10B_3 110.5 . . ? H10A_3 C10_3 H10B_3 108.6 . . ? O10_4 N1_4 O8_4 122.8(4) . . ? O10_4 N1_4 O9_4 119.8(3) . . ? O8_4 N1_4 O9_4 117.3(3) . . ? O10_5 N2_5 O8_5 122.3(4) . . ? O10_5 N2_5 O9_5 120.1(3) . . ? O8_5 N2_5 O9_5 117.5(3) . . ? O10_6 N3_6 O8_6 122.4(4) . . ? O10_6 N3_6 O9_6 120.0(3) . . ? O8_6 N3_6 O9_6 117.6(3) . . ? O8_7 N4_7 O10_7 122.1(3) . . ? O8_7 N4_7 O9_7 118.6(3) . . ? O10_7 N4_7 O9_7 119.3(3) . . ? O10_8 N5_8 O9_8 119.6(3) . . ? O10_8 N5_8 O8_8 122.1(3) . . ? O9_8 N5_8 O8_8 118.2(3) . . ? O10_9 N6_9 O8_9 122.7(4) . . ? O10_9 N6_9 O9_9 119.9(3) . . ? O8_9 N6_9 O9_9 117.4(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O7_1 Mn1_1 O1_1 C10_1 -61.9(2) . . . . ? O6_1 Mn1_1 O1_1 C10_1 116.7(2) . . . . ? O5_1 Mn1_1 O1_1 C10_1 27.69(19) . . . . ? O2_1 Mn1_1 O1_1 C10_1 -144.0(2) . . . . ? O3_1 Mn1_1 O1_1 C10_1 -163.31(19) . . . . ? O4_1 Mn1_1 O1_1 C10_1 24.9(3) . . . . ? O7_1 Mn1_1 O1_1 C1_1 65.4(2) . . . . ? O6_1 Mn1_1 O1_1 C1_1 -116.0(2) . . . . ? O5_1 Mn1_1 O1_1 C1_1 155.0(2) . . . . ? O2_1 Mn1_1 O1_1 C1_1 -16.72(19) . . . . ? O3_1 Mn1_1 O1_1 C1_1 -36.0(3) . . . . ? O4_1 Mn1_1 O1_1 C1_1 152.21(19) . . . . ? O7_1 Mn1_1 O2_1 C3_1 117.7(2) . . . . ? O6_1 Mn1_1 O2_1 C3_1 -63.8(2) . . . . ? O5_1 Mn1_1 O2_1 C3_1 -163.17(18) . . . . ? O3_1 Mn1_1 O2_1 C3_1 18.45(19) . . . . ? O4_1 Mn1_1 O2_1 C3_1 41.6(3) . . . . ? O1_1 Mn1_1 O2_1 C3_1 -149.9(2) . . . . ? O7_1 Mn1_1 O2_1 C2_1 -108.6(2) . . . . ? O6_1 Mn1_1 O2_1 C2_1 69.9(2) . . . . ? O5_1 Mn1_1 O2_1 C2_1 -29.5(3) . . . . ? O3_1 Mn1_1 O2_1 C2_1 152.1(2) . . . . ? O4_1 Mn1_1 O2_1 C2_1 175.30(19) . . . . ? O1_1 Mn1_1 O2_1 C2_1 -16.2(2) . . . . ? O7_1 Mn1_1 O3_1 C4_1 -65.0(2) . . . . ? O6_1 Mn1_1 O3_1 C4_1 115.5(2) . . . . ? O5_1 Mn1_1 O3_1 C4_1 -163.30(18) . . . . ? O2_1 Mn1_1 O3_1 C4_1 15.08(19) . . . . ? O4_1 Mn1_1 O3_1 C4_1 -150.8(2) . . . . ? O1_1 Mn1_1 O3_1 C4_1 34.4(3) . . . . ? O7_1 Mn1_1 O3_1 C5_1 66.0(2) . . . . ? O6_1 Mn1_1 O3_1 C5_1 -113.5(2) . . . . ? O5_1 Mn1_1 O3_1 C5_1 -32.4(3) . . . . ? O2_1 Mn1_1 O3_1 C5_1 146.0(2) . . . . ? O4_1 Mn1_1 O3_1 C5_1 -19.9(2) . . . . ? O1_1 Mn1_1 O3_1 C5_1 165.32(19) . . . . ? O7_1 Mn1_1 O4_1 C6_1 -110.4(2) . . . . ? O6_1 Mn1_1 O4_1 C6_1 71.4(2) . . . . ? O5_1 Mn1_1 O4_1 C6_1 159.2(3) . . . . ? O2_1 Mn1_1 O4_1 C6_1 -36.1(3) . . . . ? O3_1 Mn1_1 O4_1 C6_1 -13.0(2) . . . . ? O1_1 Mn1_1 O4_1 C6_1 162.0(2) . . . . ? O7_1 Mn1_1 O4_1 C7_1 119.0(2) . . . . ? O6_1 Mn1_1 O4_1 C7_1 -59.2(2) . . . . ? O5_1 Mn1_1 O4_1 C7_1 28.6(2) . . . . ? O2_1 Mn1_1 O4_1 C7_1 -166.64(19) . . . . ? O3_1 Mn1_1 O4_1 C7_1 -143.5(2) . . . . ? O1_1 Mn1_1 O4_1 C7_1 31.5(3) . . . . ? O7_1 Mn1_1 O5_1 C8_1 -91.5(2) . . . . ? O6_1 Mn1_1 O5_1 C8_1 89.2(2) . . . . ? O2_1 Mn1_1 O5_1 C8_1 -168.3(2) . . . . ? O3_1 Mn1_1 O5_1 C8_1 9.1(3) . . . . ? O4_1 Mn1_1 O5_1 C8_1 -3.5(2) . . . . ? O1_1 Mn1_1 O5_1 C8_1 178.3(2) . . . . ? O7_1 Mn1_1 O5_1 C9_1 92.2(2) . . . . ? O6_1 Mn1_1 O5_1 C9_1 -87.2(2) . . . . ? O2_1 Mn1_1 O5_1 C9_1 15.4(3) . . . . ? O3_1 Mn1_1 O5_1 C9_1 -167.21(19) . . . . ? O4_1 Mn1_1 O5_1 C9_1 -179.9(2) . . . . ? O1_1 Mn1_1 O5_1 C9_1 2.0(2) . . . . ? C10_1 O1_1 C1_1 C2_1 170.8(3) . . . . ? Mn1_1 O1_1 C1_1 C2_1 45.3(3) . . . . ? C3_1 O2_1 C2_1 C1_1 177.2(3) . . . . ? Mn1_1 O2_1 C2_1 C1_1 44.9(3) . . . . ? O1_1 C1_1 C2_1 O2_1 -59.1(3) . . . . ? C2_1 O2_1 C3_1 C4_1 -179.5(3) . . . . ? Mn1_1 O2_1 C3_1 C4_1 -47.0(3) . . . . ? C5_1 O3_1 C4_1 C3_1 -172.8(3) . . . . ? Mn1_1 O3_1 C4_1 C3_1 -44.0(3) . . . . ? O2_1 C3_1 C4_1 O3_1 58.8(3) . . . . ? C4_1 O3_1 C5_1 C6_1 178.3(3) . . . . ? Mn1_1 O3_1 C5_1 C6_1 48.5(3) . . . . ? C7_1 O4_1 C6_1 C5_1 170.9(3) . . . . ? Mn1_1 O4_1 C6_1 C5_1 42.4(4) . . . . ? O3_1 C5_1 C6_1 O4_1 -60.0(4) . . . . ? C6_1 O4_1 C7_1 C8_1 -178.2(3) . . . . ? Mn1_1 O4_1 C7_1 C8_1 -49.3(3) . . . . ? C9_1 O5_1 C8_1 C7_1 155.8(3) . . . . ? Mn1_1 O5_1 C8_1 C7_1 -20.6(4) . . . . ? O4_1 C7_1 C8_1 O5_1 44.4(4) . . . . ? C8_1 O5_1 C9_1 C10_1 154.3(3) . . . . ? Mn1_1 O5_1 C9_1 C10_1 -29.3(3) . . . . ? C1_1 O1_1 C10_1 C9_1 -177.3(3) . . . . ? Mn1_1 O1_1 C10_1 C9_1 -51.4(3) . . . . ? O5_1 C9_1 C10_1 O1_1 51.3(3) . . . . ? O7_2 Mn2_2 O1_2 C10_2 62.3(2) . . . . ? O6_2 Mn2_2 O1_2 C10_2 -115.3(2) . . . . ? O5_2 Mn2_2 O1_2 C10_2 -26.5(2) . . . . ? O2_2 Mn2_2 O1_2 C10_2 144.3(2) . . . . ? O3_2 Mn2_2 O1_2 C10_2 165.1(2) . . . . ? O4_2 Mn2_2 O1_2 C10_2 -25.7(3) . . . . ? O7_2 Mn2_2 O1_2 C1_2 -64.9(2) . . . . ? O6_2 Mn2_2 O1_2 C1_2 117.5(2) . . . . ? O5_2 Mn2_2 O1_2 C1_2 -153.7(2) . . . . ? O2_2 Mn2_2 O1_2 C1_2 17.04(19) . . . . ? O3_2 Mn2_2 O1_2 C1_2 37.9(3) . . . . ? O4_2 Mn2_2 O1_2 C1_2 -152.96(19) . . . . ? O7_2 Mn2_2 O2_2 C2_2 108.3(2) . . . . ? O6_2 Mn2_2 O2_2 C2_2 -70.2(2) . . . . ? O5_2 Mn2_2 O2_2 C2_2 30.2(3) . . . . ? O3_2 Mn2_2 O2_2 C2_2 -151.9(2) . . . . ? O4_2 Mn2_2 O2_2 C2_2 -175.05(19) . . . . ? O1_2 Mn2_2 O2_2 C2_2 15.3(2) . . . . ? O7_2 Mn2_2 O2_2 C3_2 -116.3(2) . . . . ? O6_2 Mn2_2 O2_2 C3_2 65.1(2) . . . . ? O5_2 Mn2_2 O2_2 C3_2 165.5(2) . . . . ? O3_2 Mn2_2 O2_2 C3_2 -16.6(2) . . . . ? O4_2 Mn2_2 O2_2 C3_2 -39.7(3) . . . . ? O1_2 Mn2_2 O2_2 C3_2 150.7(2) . . . . ? O7_2 Mn2_2 O3_2 C4_2 63.9(2) . . . . ? O6_2 Mn2_2 O3_2 C4_2 -117.6(2) . . . . ? O5_2 Mn2_2 O3_2 C4_2 161.91(19) . . . . ? O2_2 Mn2_2 O3_2 C4_2 -15.98(19) . . . . ? O4_2 Mn2_2 O3_2 C4_2 150.0(2) . . . . ? O1_2 Mn2_2 O3_2 C4_2 -36.9(3) . . . . ? O7_2 Mn2_2 O3_2 C5_2 -66.1(2) . . . . ? O6_2 Mn2_2 O3_2 C5_2 112.4(2) . . . . ? O5_2 Mn2_2 O3_2 C5_2 31.9(3) . . . . ? O2_2 Mn2_2 O3_2 C5_2 -146.0(2) . . . . ? O4_2 Mn2_2 O3_2 C5_2 20.0(2) . . . . ? O1_2 Mn2_2 O3_2 C5_2 -166.87(19) . . . . ? O7_2 Mn2_2 O4_2 C7_2 -119.5(2) . . . . ? O6_2 Mn2_2 O4_2 C7_2 58.1(2) . . . . ? O5_2 Mn2_2 O4_2 C7_2 -29.85(19) . . . . ? O2_2 Mn2_2 O4_2 C7_2 165.72(18) . . . . ? O3_2 Mn2_2 O4_2 C7_2 142.7(2) . . . . ? O1_2 Mn2_2 O4_2 C7_2 -30.6(3) . . . . ? O7_2 Mn2_2 O4_2 C6_2 110.4(2) . . . . ? O6_2 Mn2_2 O4_2 C6_2 -71.9(2) . . . . ? O5_2 Mn2_2 O4_2 C6_2 -159.9(2) . . . . ? O2_2 Mn2_2 O4_2 C6_2 35.6(3) . . . . ? O3_2 Mn2_2 O4_2 C6_2 12.6(2) . . . . ? O1_2 Mn2_2 O4_2 C6_2 -160.7(2) . . . . ? O7_2 Mn2_2 O5_2 C8_2 92.3(2) . . . . ? O6_2 Mn2_2 O5_2 C8_2 -87.7(2) . . . . ? O2_2 Mn2_2 O5_2 C8_2 168.3(2) . . . . ? O3_2 Mn2_2 O5_2 C8_2 -8.3(3) . . . . ? O4_2 Mn2_2 O5_2 C8_2 3.8(2) . . . . ? O1_2 Mn2_2 O5_2 C8_2 -176.7(2) . . . . ? O7_2 Mn2_2 O5_2 C9_2 -94.2(2) . . . . ? O6_2 Mn2_2 O5_2 C9_2 85.8(2) . . . . ? O2_2 Mn2_2 O5_2 C9_2 -18.2(3) . . . . ? O3_2 Mn2_2 O5_2 C9_2 165.2(2) . . . . ? O4_2 Mn2_2 O5_2 C9_2 177.3(2) . . . . ? O1_2 Mn2_2 O5_2 C9_2 -3.2(2) . . . . ? C10_2 O1_2 C1_2 C2_2 -170.4(3) . . . . ? Mn2_2 O1_2 C1_2 C2_2 -45.0(3) . . . . ? C3_2 O2_2 C2_2 C1_2 -178.0(3) . . . . ? Mn2_2 O2_2 C2_2 C1_2 -43.8(3) . . . . ? O1_2 C1_2 C2_2 O2_2 58.3(4) . . . . ? C2_2 O2_2 C3_2 C4_2 178.7(3) . . . . ? Mn2_2 O2_2 C3_2 C4_2 44.5(3) . . . . ? C5_2 O3_2 C4_2 C3_2 172.0(3) . . . . ? Mn2_2 O3_2 C4_2 C3_2 44.0(3) . . . . ? O2_2 C3_2 C4_2 O3_2 -57.1(3) . . . . ? C4_2 O3_2 C5_2 C6_2 -178.0(3) . . . . ? Mn2_2 O3_2 C5_2 C6_2 -48.8(3) . . . . ? C7_2 O4_2 C6_2 C5_2 -169.9(3) . . . . ? Mn2_2 O4_2 C6_2 C5_2 -41.9(3) . . . . ? O3_2 C5_2 C6_2 O4_2 60.3(4) . . . . ? C6_2 O4_2 C7_2 C8_2 178.4(3) . . . . ? Mn2_2 O4_2 C7_2 C8_2 50.2(3) . . . . ? C9_2 O5_2 C8_2 C7_2 -152.6(3) . . . . ? Mn2_2 O5_2 C8_2 C7_2 21.0(4) . . . . ? O4_2 C7_2 C8_2 O5_2 -45.2(4) . . . . ? C8_2 O5_2 C9_2 C10_2 -156.0(3) . . . . ? Mn2_2 O5_2 C9_2 C10_2 30.3(3) . . . . ? C1_2 O1_2 C10_2 C9_2 176.2(3) . . . . ? Mn2_2 O1_2 C10_2 C9_2 50.5(3) . . . . ? O5_2 C9_2 C10_2 O1_2 -51.5(3) . . . . ? O7_3 Mn3_3 O1_3 C10_3 62.4(2) . . . . ? O6_3 Mn3_3 O1_3 C10_3 -115.9(2) . . . . ? O5_3 Mn3_3 O1_3 C10_3 -26.2(2) . . . . ? O2_3 Mn3_3 O1_3 C10_3 144.4(2) . . . . ? O3_3 Mn3_3 O1_3 C10_3 166.03(19) . . . . ? O4_3 Mn3_3 O1_3 C10_3 -27.6(3) . . . . ? O7_3 Mn3_3 O1_3 C1_3 -64.6(2) . . . . ? O6_3 Mn3_3 O1_3 C1_3 117.2(2) . . . . ? O5_3 Mn3_3 O1_3 C1_3 -153.2(2) . . . . ? O2_3 Mn3_3 O1_3 C1_3 17.4(2) . . . . ? O3_3 Mn3_3 O1_3 C1_3 39.0(3) . . . . ? O4_3 Mn3_3 O1_3 C1_3 -154.5(2) . . . . ? O7_3 Mn3_3 O2_3 C3_3 -115.5(2) . . . . ? O6_3 Mn3_3 O2_3 C3_3 64.5(2) . . . . ? O5_3 Mn3_3 O2_3 C3_3 165.53(19) . . . . ? O3_3 Mn3_3 O2_3 C3_3 -16.4(2) . . . . ? O1_3 Mn3_3 O2_3 C3_3 150.3(2) . . . . ? O4_3 Mn3_3 O2_3 C3_3 -38.0(3) . . . . ? O7_3 Mn3_3 O2_3 C2_3 109.4(2) . . . . ? O6_3 Mn3_3 O2_3 C2_3 -70.5(2) . . . . ? O5_3 Mn3_3 O2_3 C2_3 30.5(3) . . . . ? O3_3 Mn3_3 O2_3 C2_3 -151.4(2) . . . . ? O1_3 Mn3_3 O2_3 C2_3 15.3(2) . . . . ? O4_3 Mn3_3 O2_3 C2_3 -173.0(2) . . . . ? O7_3 Mn3_3 O3_3 C4_3 63.6(2) . . . . ? O6_3 Mn3_3 O3_3 C4_3 -118.1(2) . . . . ? O5_3 Mn3_3 O3_3 C4_3 161.27(19) . . . . ? O2_3 Mn3_3 O3_3 C4_3 -16.81(19) . . . . ? O1_3 Mn3_3 O3_3 C4_3 -38.5(3) . . . . ? O4_3 Mn3_3 O3_3 C4_3 150.1(2) . . . . ? O7_3 Mn3_3 O3_3 C5_3 -68.7(2) . . . . ? O6_3 Mn3_3 O3_3 C5_3 109.6(2) . . . . ? O5_3 Mn3_3 O3_3 C5_3 29.0(3) . . . . ? O2_3 Mn3_3 O3_3 C5_3 -149.1(2) . . . . ? O1_3 Mn3_3 O3_3 C5_3 -170.8(2) . . . . ? O4_3 Mn3_3 O3_3 C5_3 17.7(2) . . . . ? O7_3 Mn3_3 O4_3 C7_3 -118.8(2) . . . . ? O6_3 Mn3_3 O4_3 C7_3 60.1(2) . . . . ? O5_3 Mn3_3 O4_3 C7_3 -29.17(19) . . . . ? O2_3 Mn3_3 O4_3 C7_3 165.39(18) . . . . ? O3_3 Mn3_3 O4_3 C7_3 143.8(2) . . . . ? O1_3 Mn3_3 O4_3 C7_3 -27.8(3) . . . . ? O7_3 Mn3_3 O4_3 C6_3 112.6(2) . . . . ? O6_3 Mn3_3 O4_3 C6_3 -68.5(2) . . . . ? O5_3 Mn3_3 O4_3 C6_3 -157.7(2) . . . . ? O2_3 Mn3_3 O4_3 C6_3 36.8(3) . . . . ? O3_3 Mn3_3 O4_3 C6_3 15.3(2) . . . . ? O1_3 Mn3_3 O4_3 C6_3 -156.3(2) . . . . ? O7_3 Mn3_3 O5_3 C8_3 91.2(2) . . . . ? O6_3 Mn3_3 O5_3 C8_3 -87.7(2) . . . . ? O2_3 Mn3_3 O5_3 C8_3 168.1(2) . . . . ? O3_3 Mn3_3 O5_3 C8_3 -8.8(3) . . . . ? O1_3 Mn3_3 O5_3 C8_3 -176.6(3) . . . . ? O4_3 Mn3_3 O5_3 C8_3 2.5(2) . . . . ? O7_3 Mn3_3 O5_3 C9_3 -95.9(2) . . . . ? O6_3 Mn3_3 O5_3 C9_3 85.1(2) . . . . ? O2_3 Mn3_3 O5_3 C9_3 -19.0(3) . . . . ? O3_3 Mn3_3 O5_3 C9_3 164.1(2) . . . . ? O1_3 Mn3_3 O5_3 C9_3 -3.7(2) . . . . ? O4_3 Mn3_3 O5_3 C9_3 175.4(2) . . . . ? C10_3 O1_3 C1_3 C2_3 -170.9(3) . . . . ? Mn3_3 O1_3 C1_3 C2_3 -45.2(3) . . . . ? C3_3 O2_3 C2_3 C1_3 -178.1(3) . . . . ? Mn3_3 O2_3 C2_3 C1_3 -43.6(3) . . . . ? O1_3 C1_3 C2_3 O2_3 57.8(4) . . . . ? C2_3 O2_3 C3_3 C4_3 179.4(3) . . . . ? Mn3_3 O2_3 C3_3 C4_3 44.7(3) . . . . ? C5_3 O3_3 C4_3 C3_3 175.9(3) . . . . ? Mn3_3 O3_3 C4_3 C3_3 45.0(3) . . . . ? O2_3 C3_3 C4_3 O3_3 -57.6(3) . . . . ? C4_3 O3_3 C5_3 C6_3 -178.0(3) . . . . ? Mn3_3 O3_3 C5_3 C6_3 -46.7(3) . . . . ? C7_3 O4_3 C6_3 C5_3 -170.4(3) . . . . ? Mn3_3 O4_3 C6_3 C5_3 -44.5(3) . . . . ? O3_3 C5_3 C6_3 O4_3 60.0(4) . . . . ? C6_3 O4_3 C7_3 C8_3 177.0(3) . . . . ? Mn3_3 O4_3 C7_3 C8_3 50.6(3) . . . . ? C9_3 O5_3 C8_3 C7_3 -150.2(3) . . . . ? Mn3_3 O5_3 C8_3 C7_3 22.8(4) . . . . ? O4_3 C7_3 C8_3 O5_3 -47.0(4) . . . . ? C8_3 O5_3 C9_3 C10_3 -156.2(3) . . . . ? Mn3_3 O5_3 C9_3 C10_3 30.8(3) . . . . ? C1_3 O1_3 C10_3 C9_3 175.8(3) . . . . ? Mn3_3 O1_3 C10_3 C9_3 49.9(3) . . . . ? O5_3 C9_3 C10_3 O1_3 -51.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.355 _refine_diff_density_min -0.348 _refine_diff_density_rms 0.052 data_k03098 _audit_creation_method SHELXL-97 _chemical_name_systematic ; diaqua(15-crown-5)manganese(II) nitrate ; _chemical_formula_moiety '(C10 H24 O7 Mn 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Mn N2 O13' _chemical_formula_weight 435.25 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P4(3)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' _cell_length_a 11.355(2) _cell_length_b 11.355(2) _cell_length_c 27.183(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3504.9(10) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9880 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.650 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 0.824 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7901 _exptl_absorpt_correction_T_max 0.9221 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_standards_decay_% <1 _diffrn_reflns_number 22952 _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_av_sigmaI/netI 0.0582 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 27.49 _reflns_number_total 7972 _reflns_number_gt 6494 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material ; SHELX97-2 (Sheldrick, 1997) and local procedures ; _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^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.006(13) _refine_ls_number_reflns 7972 _refine_ls_number_parameters 495 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.0535 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0755 _refine_ls_wR_factor_gt 0.0706 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _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 Mn1 Mn 0.82792(3) 0.74038(4) 0.884210(16) 0.01504(11) Uani 1 1 d . . . O11 O 0.94177(16) 0.87453(17) 0.92218(7) 0.0158(4) Uani 1 1 d . . . O21 O 0.71254(18) 0.87509(19) 0.91802(10) 0.0365(7) Uani 1 1 d . . . O31 O 0.63835(17) 0.68541(18) 0.87388(7) 0.0205(5) Uani 1 1 d . . . O41 O 0.82436(16) 0.59229(17) 0.82929(7) 0.0165(5) Uani 1 1 d . . . O51 O 1.01343(15) 0.66904(16) 0.87938(7) 0.0148(4) Uani 1 1 d . . . O61 O 0.8311(2) 0.6382(2) 0.95053(8) 0.0282(6) Uani 1 1 d D . . H1W H 0.849(3) 0.5689(19) 0.9491(13) 0.042 Uiso 1 1 d D . . H2W H 0.783(3) 0.645(3) 0.9719(11) 0.042 Uiso 1 1 d D . . O71 O 0.86139(19) 0.84690(18) 0.82050(8) 0.0212(5) Uani 1 1 d D . . H3W H 0.859(3) 0.9171(17) 0.8244(12) 0.032 Uiso 1 1 d D . . H4W H 0.825(3) 0.833(3) 0.7946(9) 0.032 Uiso 1 1 d D . . C11 C 0.8817(3) 0.9284(3) 0.96296(11) 0.0210(7) Uani 1 1 d . . . H11A H 0.9282 0.9950 0.9762 0.025 Uiso 1 1 calc R . . H11B H 0.8689 0.8705 0.9896 0.025 Uiso 1 1 calc R . . C21 C 0.7668(2) 0.9708(3) 0.94307(11) 0.0179(7) Uani 1 1 d . . . H21A H 0.7157 0.9984 0.9702 0.021 Uiso 1 1 calc R . . H21B H 0.7797 1.0372 0.9201 0.021 Uiso 1 1 calc R . . C31 C 0.5949(3) 0.8637(3) 0.91422(17) 0.0564(13) Uani 1 1 d . . . H31A H 0.5620 0.9406 0.9039 0.068 Uiso 1 1 calc R . . H31B H 0.5631 0.8460 0.9473 0.068 Uiso 1 1 calc R . . C41 C 0.5530(3) 0.7757(3) 0.88095(16) 0.0368(9) Uani 1 1 d . . . H41A H 0.4797 0.7407 0.8941 0.044 Uiso 1 1 calc R . . H41B H 0.5344 0.8127 0.8489 0.044 Uiso 1 1 calc R . . C51 C 0.6178(3) 0.6093(2) 0.83258(11) 0.0183(7) Uani 1 1 d . . . H51A H 0.6153 0.6555 0.8017 0.022 Uiso 1 1 calc R . . H51B H 0.5421 0.5671 0.8364 0.022 Uiso 1 1 calc R . . C61 C 0.7190(2) 0.5234(2) 0.83162(11) 0.0161(7) Uani 1 1 d . . . H61A H 0.7186 0.4741 0.8617 0.019 Uiso 1 1 calc R . . H61B H 0.7130 0.4712 0.8025 0.019 Uiso 1 1 calc R . . C71 C 0.9314(2) 0.5230(3) 0.82800(12) 0.0201(7) Uani 1 1 d . . . H71A H 0.9374 0.4801 0.7964 0.024 Uiso 1 1 calc R . . H71B H 0.9317 0.4649 0.8552 0.024 Uiso 1 1 calc R . . C81 C 1.0322(2) 0.6071(3) 0.83350(10) 0.0170(7) Uani 1 1 d . . . H81A H 1.1078 0.5638 0.8343 0.020 Uiso 1 1 calc R . . H81B H 1.0339 0.6632 0.8056 0.020 Uiso 1 1 calc R . . C91 C 1.0980(2) 0.7613(2) 0.88911(12) 0.0171(6) Uani 1 1 d . . . H91A H 1.1026 0.8163 0.8609 0.021 Uiso 1 1 calc R . . H91B H 1.1771 0.7274 0.8949 0.021 Uiso 1 1 calc R . . C101 C 1.0549(2) 0.8242(3) 0.93440(11) 0.0198(7) Uani 1 1 d . . . H10A H 1.0470 0.7683 0.9621 0.024 Uiso 1 1 calc R . . H10B H 1.1109 0.8869 0.9440 0.024 Uiso 1 1 calc R . . Mn2 Mn 0.33837(3) 0.25575(4) 0.888079(15) 0.01315(10) Uani 1 1 d . . . O12 O 0.45209(17) 0.11594(16) 0.85290(7) 0.0158(4) Uani 1 1 d . . . O22 O 0.22018(18) 0.12889(17) 0.84983(8) 0.0246(5) Uani 1 1 d . . . O32 O 0.15151(17) 0.31025(18) 0.90038(8) 0.0239(5) Uani 1 1 d . . . O42 O 0.33680(16) 0.40114(17) 0.94404(8) 0.0153(5) Uani 1 1 d . . . O52 O 0.52661(15) 0.32118(16) 0.89572(7) 0.0152(4) Uani 1 1 d . . . O62 O 0.34944(19) 0.35640(18) 0.82132(8) 0.0198(5) Uani 1 1 d D . . H5W H 0.345(3) 0.4286(17) 0.8228(12) 0.030 Uiso 1 1 d D . . H6W H 0.306(3) 0.342(2) 0.7973(9) 0.030 Uiso 1 1 d D . . O72 O 0.35740(19) 0.14632(18) 0.95249(8) 0.0188(5) Uani 1 1 d D . . H7W H 0.354(3) 0.0746(17) 0.9501(11) 0.028 Uiso 1 1 d D . . H8W H 0.321(3) 0.161(2) 0.9781(9) 0.028 Uiso 1 1 d D . . C12 C 0.3931(2) 0.0602(3) 0.81242(11) 0.0178(6) Uani 1 1 d . . . H12A H 0.4379 -0.0097 0.8013 0.021 Uiso 1 1 calc R . . H12B H 0.3857 0.1156 0.7845 0.021 Uiso 1 1 calc R . . C22 C 0.2738(2) 0.0246(2) 0.83072(11) 0.0166(7) Uani 1 1 d . . . H22A H 0.2260 -0.0082 0.8035 0.020 Uiso 1 1 calc R . . H22B H 0.2810 -0.0358 0.8568 0.020 Uiso 1 1 calc R . . C32 C 0.1085(3) 0.1225(3) 0.86808(19) 0.0597(14) Uani 1 1 d . . . H32A H 0.1070 0.0620 0.8943 0.072 Uiso 1 1 calc R . . H32B H 0.0556 0.0953 0.8414 0.072 Uiso 1 1 calc R . . C42 C 0.0627(3) 0.2281(3) 0.88746(19) 0.0470(10) Uani 1 1 d . . . H42A H 0.0151 0.2098 0.9170 0.056 Uiso 1 1 calc R . . H42B H 0.0098 0.2644 0.8628 0.056 Uiso 1 1 calc R . . C52 C 0.1293(3) 0.3867(3) 0.94152(11) 0.0192(7) Uani 1 1 d . . . H52A H 0.1238 0.3408 0.9724 0.023 Uiso 1 1 calc R . . H52B H 0.0547 0.4305 0.9368 0.023 Uiso 1 1 calc R . . C62 C 0.2320(2) 0.4699(3) 0.94329(12) 0.0179(7) Uani 1 1 d . . . H62A H 0.2314 0.5219 0.9141 0.022 Uiso 1 1 calc R . . H62B H 0.2274 0.5196 0.9731 0.022 Uiso 1 1 calc R . . C72 C 0.4435(2) 0.4676(2) 0.94690(11) 0.0186(7) Uani 1 1 d . . . H72A H 0.4483 0.5092 0.9789 0.022 Uiso 1 1 calc R . . H72B H 0.4462 0.5269 0.9202 0.022 Uiso 1 1 calc R . . C82 C 0.5439(3) 0.3824(3) 0.94179(10) 0.0190(7) Uani 1 1 d . . . H82A H 0.6200 0.4249 0.9416 0.023 Uiso 1 1 calc R . . H82B H 0.5441 0.3258 0.9695 0.023 Uiso 1 1 calc R . . C92 C 0.6091(2) 0.2262(2) 0.88695(12) 0.0180(6) Uani 1 1 d . . . H92A H 0.6112 0.1721 0.9155 0.022 Uiso 1 1 calc R . . H92B H 0.6893 0.2578 0.8815 0.022 Uiso 1 1 calc R . . C102 C 0.5668(2) 0.1628(3) 0.84209(11) 0.0200(7) Uani 1 1 d . . . H10C H 0.5623 0.2177 0.8139 0.024 Uiso 1 1 calc R . . H10D H 0.6218 0.0983 0.8336 0.024 Uiso 1 1 calc R . . N1 N 0.8432(2) 0.3411(2) 0.97821(9) 0.0179(6) Uani 1 1 d . . . O81 O 0.8852(2) 0.3882(2) 1.01539(8) 0.0347(6) Uani 1 1 d . . . O91 O 0.8064(2) 0.23774(17) 0.97997(8) 0.0277(6) Uani 1 1 d . . . O101 O 0.83861(17) 0.39707(18) 0.93765(7) 0.0189(5) Uani 1 1 d . . . N2 N 0.8511(2) 0.1466(2) 0.79284(9) 0.0180(6) Uani 1 1 d . . . O82 O 0.9066(3) 0.1066(2) 0.75784(9) 0.0519(8) Uani 1 1 d . . . O92 O 0.8046(2) 0.24709(17) 0.78978(8) 0.0213(5) Uani 1 1 d . . . O102 O 0.84120(17) 0.08877(18) 0.83213(8) 0.0199(5) Uani 1 1 d . . . N3 N 0.3292(2) 0.6564(2) 0.79907(9) 0.0179(6) Uani 1 1 d . . . O83 O 0.3687(2) 0.6152(2) 0.76014(8) 0.0327(6) Uani 1 1 d . . . O93 O 0.2931(2) 0.75945(19) 0.80036(9) 0.0374(6) Uani 1 1 d . . . O103 O 0.32794(17) 0.59418(17) 0.83768(7) 0.0182(5) Uani 1 1 d . . . N4 N 0.3388(2) 0.8480(2) 0.97912(9) 0.0175(6) Uani 1 1 d . . . O84 O 0.3955(3) 0.8886(2) 1.01379(9) 0.0494(8) Uani 1 1 d . . . O94 O 0.2918(2) 0.74932(17) 0.98302(8) 0.0272(5) Uani 1 1 d . . . O104 O 0.32710(17) 0.90693(17) 0.94015(7) 0.0178(5) Uani 1 1 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 Mn1 0.0122(2) 0.0137(2) 0.0192(2) -0.0024(2) 0.0016(2) -0.00003(19) O11 0.0099(10) 0.0209(11) 0.0166(11) -0.0045(9) -0.0010(8) 0.0024(9) O21 0.0128(11) 0.0296(13) 0.0671(18) -0.0307(13) -0.0041(11) 0.0026(10) O31 0.0169(10) 0.0207(11) 0.0239(12) -0.0081(9) 0.0006(9) 0.0021(9) O41 0.0118(10) 0.0165(11) 0.0212(12) -0.0028(9) 0.0030(9) 0.0000(9) O51 0.0149(10) 0.0153(10) 0.0142(10) -0.0036(9) -0.0006(8) 0.0004(8) O61 0.0407(15) 0.0194(12) 0.0244(14) 0.0035(10) 0.0162(11) 0.0066(11) O71 0.0268(12) 0.0146(11) 0.0222(12) 0.0013(10) -0.0068(10) -0.0025(10) C11 0.0225(17) 0.0209(17) 0.0195(17) -0.0082(13) -0.0002(14) 0.0044(14) C21 0.0191(16) 0.0168(16) 0.0178(17) -0.0067(13) 0.0022(13) 0.0043(13) C31 0.0163(19) 0.048(3) 0.105(4) -0.042(3) -0.016(2) 0.0086(18) C41 0.0163(16) 0.032(2) 0.062(3) -0.015(2) 0.0055(18) 0.0042(15) C51 0.0157(15) 0.0186(16) 0.0206(16) -0.0022(13) 0.0018(13) -0.0035(13) C61 0.0156(15) 0.0133(15) 0.0195(17) 0.0011(13) 0.0003(13) -0.0028(12) C71 0.0146(15) 0.0176(16) 0.0279(18) -0.0041(14) 0.0023(14) 0.0048(13) C81 0.0144(15) 0.0205(16) 0.0161(16) -0.0043(13) 0.0043(12) 0.0013(13) C91 0.0121(13) 0.0174(14) 0.0219(15) -0.0041(13) 0.0024(14) -0.0013(12) C101 0.0139(15) 0.0231(17) 0.0224(17) -0.0083(13) -0.0058(13) 0.0024(13) Mn2 0.0111(2) 0.0125(2) 0.0159(2) -0.00210(19) 0.0002(2) 0.00074(19) O12 0.0128(10) 0.0179(10) 0.0166(11) -0.0053(9) 0.0020(8) -0.0010(9) O22 0.0147(11) 0.0173(11) 0.0418(14) -0.0100(10) 0.0085(10) -0.0016(9) O32 0.0135(10) 0.0246(12) 0.0336(14) -0.0120(10) 0.0031(9) -0.0024(9) O42 0.0120(10) 0.0145(10) 0.0195(11) -0.0043(9) 0.0007(9) -0.0005(8) O52 0.0134(10) 0.0168(10) 0.0154(11) -0.0036(8) -0.0009(8) 0.0022(8) O62 0.0217(12) 0.0140(11) 0.0237(13) 0.0021(10) -0.0094(10) -0.0009(9) O72 0.0226(12) 0.0143(11) 0.0196(12) 0.0020(9) 0.0075(10) 0.0007(10) C12 0.0208(16) 0.0170(15) 0.0156(15) -0.0062(13) 0.0026(13) -0.0004(13) C22 0.0248(17) 0.0108(15) 0.0143(16) -0.0039(12) -0.0009(13) -0.0032(13) C32 0.0154(18) 0.053(3) 0.110(4) -0.053(3) 0.016(2) -0.0122(18) C42 0.0157(16) 0.042(2) 0.083(3) -0.033(2) 0.000(2) -0.0036(16) C52 0.0163(16) 0.0197(16) 0.0217(16) -0.0040(13) 0.0007(13) 0.0055(13) C62 0.0191(16) 0.0141(15) 0.0206(17) -0.0037(13) 0.0018(13) 0.0056(13) C72 0.0166(16) 0.0210(16) 0.0181(16) -0.0052(13) 0.0019(13) -0.0052(13) C82 0.0154(16) 0.0250(17) 0.0166(16) -0.0021(14) -0.0021(13) -0.0027(13) C92 0.0094(13) 0.0202(15) 0.0244(16) -0.0027(14) -0.0016(14) 0.0005(11) C102 0.0101(15) 0.0251(17) 0.0248(18) -0.0037(14) 0.0067(13) 0.0011(13) N1 0.0129(13) 0.0201(14) 0.0209(15) 0.0012(11) -0.0002(11) 0.0000(11) O81 0.0520(16) 0.0294(13) 0.0225(13) -0.0012(11) -0.0130(11) -0.0168(12) O91 0.0403(15) 0.0156(12) 0.0273(14) 0.0041(10) -0.0086(11) -0.0106(10) O101 0.0184(11) 0.0202(11) 0.0181(12) 0.0053(9) 0.0006(9) 0.0014(9) N2 0.0143(13) 0.0188(14) 0.0209(15) 0.0015(11) -0.0011(11) -0.0011(11) O82 0.082(2) 0.0373(15) 0.0367(16) 0.0087(12) 0.0334(15) 0.0348(15) O92 0.0247(12) 0.0166(12) 0.0225(13) 0.0033(9) 0.0030(10) 0.0069(9) O102 0.0217(12) 0.0176(11) 0.0205(13) 0.0066(9) -0.0013(9) 0.0002(9) N3 0.0147(13) 0.0202(14) 0.0189(14) 0.0018(11) 0.0004(11) -0.0031(11) O83 0.0471(15) 0.0388(14) 0.0123(12) -0.0036(10) 0.0060(11) -0.0001(12) O93 0.0449(16) 0.0166(13) 0.0508(17) 0.0107(11) 0.0092(13) 0.0094(12) O103 0.0175(11) 0.0197(11) 0.0174(12) 0.0067(9) 0.0028(9) -0.0018(9) N4 0.0176(13) 0.0157(13) 0.0192(14) -0.0024(11) -0.0010(11) 0.0018(11) O84 0.084(2) 0.0326(14) 0.0317(15) 0.0054(12) -0.0358(15) -0.0246(14) O94 0.0321(14) 0.0167(12) 0.0329(14) 0.0080(10) -0.0099(12) -0.0085(10) O104 0.0201(11) 0.0191(11) 0.0142(12) 0.0062(9) -0.0018(9) -0.0004(9) _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 Mn1 O61 2.145(2) . ? Mn1 O71 2.146(2) . ? Mn1 O21 2.214(2) . ? Mn1 O11 2.2487(19) . ? Mn1 O41 2.249(2) . ? Mn1 O31 2.259(2) . ? Mn1 O51 2.2607(18) . ? O11 C11 1.438(3) . ? O11 C101 1.444(3) . ? O21 C31 1.346(4) . ? O21 C21 1.423(3) . ? O31 C41 1.424(3) . ? O31 C51 1.436(3) . ? O41 C61 1.431(3) . ? O41 C71 1.448(3) . ? O51 C91 1.445(3) . ? O51 C81 1.448(3) . ? O61 H1W 0.813(19) . ? O61 H2W 0.801(19) . ? O71 H3W 0.804(19) . ? O71 H4W 0.833(19) . ? C11 C21 1.492(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C31 C41 1.429(5) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C51 C61 1.507(4) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C71 C81 1.498(4) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C91 C101 1.505(4) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? Mn2 O62 2.148(2) . ? Mn2 O72 2.158(2) . ? Mn2 O22 2.226(2) . ? Mn2 O32 2.235(2) . ? Mn2 O42 2.245(2) . ? Mn2 O12 2.259(2) . ? Mn2 O52 2.2724(18) . ? O12 C12 1.435(3) . ? O12 C102 1.438(3) . ? O22 C32 1.364(4) . ? O22 C22 1.429(3) . ? O32 C42 1.418(4) . ? O32 C52 1.438(3) . ? O42 C62 1.424(3) . ? O42 C72 1.429(3) . ? O52 C82 1.446(3) . ? O52 C92 1.448(3) . ? O62 H5W 0.823(19) . ? O62 H6W 0.836(19) . ? O72 H7W 0.817(19) . ? O72 H8W 0.829(19) . ? C12 C22 1.499(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C32 C42 1.409(5) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C52 C62 1.501(4) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C72 C82 1.503(4) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C92 C102 1.495(4) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? N1 O81 1.239(3) . ? N1 O91 1.247(3) . ? N1 O101 1.273(3) . ? N2 O82 1.228(3) . ? N2 O102 1.259(3) . ? N2 O92 1.260(3) . ? N3 O93 1.241(3) . ? N3 O83 1.241(3) . ? N3 O103 1.265(3) . ? N4 O84 1.231(3) . ? N4 O94 1.246(3) . ? N4 O104 1.260(3) . ? 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 O61 Mn1 O71 168.64(9) . . ? O61 Mn1 O21 92.00(10) . . ? O71 Mn1 O21 92.89(9) . . ? O61 Mn1 O11 88.35(9) . . ? O71 Mn1 O11 83.50(8) . . ? O21 Mn1 O11 71.44(7) . . ? O61 Mn1 O41 98.84(9) . . ? O71 Mn1 O41 83.62(8) . . ? O21 Mn1 O41 141.41(8) . . ? O11 Mn1 O41 145.23(7) . . ? O61 Mn1 O31 88.32(9) . . ? O71 Mn1 O31 102.96(8) . . ? O21 Mn1 O31 71.25(8) . . ? O11 Mn1 O31 142.39(7) . . ? O41 Mn1 O31 72.17(7) . . ? O61 Mn1 O51 80.75(8) . . ? O71 Mn1 O51 89.43(8) . . ? O21 Mn1 O51 145.40(8) . . ? O11 Mn1 O51 74.55(7) . . ? O41 Mn1 O51 73.16(7) . . ? O31 Mn1 O51 141.42(7) . . ? C11 O11 C101 114.4(2) . . ? C11 O11 Mn1 111.68(16) . . ? C101 O11 Mn1 110.43(15) . . ? C31 O21 C21 122.7(2) . . ? C31 O21 Mn1 119.3(2) . . ? C21 O21 Mn1 118.05(17) . . ? C41 O31 C51 115.4(2) . . ? C41 O31 Mn1 115.64(17) . . ? C51 O31 Mn1 114.72(16) . . ? C61 O41 C71 113.9(2) . . ? C61 O41 Mn1 113.23(16) . . ? C71 O41 Mn1 114.03(16) . . ? C91 O51 C81 114.3(2) . . ? C91 O51 Mn1 110.41(14) . . ? C81 O51 Mn1 111.16(15) . . ? Mn1 O61 H1W 119(2) . . ? Mn1 O61 H2W 123(2) . . ? H1W O61 H2W 108(2) . . ? Mn1 O71 H3W 116(2) . . ? Mn1 O71 H4W 119(2) . . ? H3W O71 H4W 106(2) . . ? O11 C11 C21 105.8(2) . . ? O11 C11 H11A 110.6 . . ? C21 C11 H11A 110.6 . . ? O11 C11 H11B 110.6 . . ? C21 C11 H11B 110.6 . . ? H11A C11 H11B 108.7 . . ? O21 C21 C11 107.8(2) . . ? O21 C21 H21A 110.1 . . ? C11 C21 H21A 110.1 . . ? O21 C21 H21B 110.1 . . ? C11 C21 H21B 110.1 . . ? H21A C21 H21B 108.5 . . ? O21 C31 C41 116.5(3) . . ? O21 C31 H31A 108.2 . . ? C41 C31 H31A 108.2 . . ? O21 C31 H31B 108.2 . . ? C41 C31 H31B 108.2 . . ? H31A C31 H31B 107.3 . . ? O31 C41 C31 111.2(3) . . ? O31 C41 H41A 109.4 . . ? C31 C41 H41A 109.4 . . ? O31 C41 H41B 109.4 . . ? C31 C41 H41B 109.4 . . ? H41A C41 H41B 108.0 . . ? O31 C51 C61 106.2(2) . . ? O31 C51 H51A 110.5 . . ? C61 C51 H51A 110.5 . . ? O31 C51 H51B 110.5 . . ? C61 C51 H51B 110.5 . . ? H51A C51 H51B 108.7 . . ? O41 C61 C51 106.5(2) . . ? O41 C61 H61A 110.4 . . ? C51 C61 H61A 110.4 . . ? O41 C61 H61B 110.4 . . ? C51 C61 H61B 110.4 . . ? H61A C61 H61B 108.6 . . ? O41 C71 C81 107.0(2) . . ? O41 C71 H71A 110.3 . . ? C81 C71 H71A 110.3 . . ? O41 C71 H71B 110.3 . . ? C81 C71 H71B 110.3 . . ? H71A C71 H71B 108.6 . . ? O51 C81 C71 106.5(2) . . ? O51 C81 H81A 110.4 . . ? C71 C81 H81A 110.4 . . ? O51 C81 H81B 110.4 . . ? C71 C81 H81B 110.4 . . ? H81A C81 H81B 108.6 . . ? O51 C91 C101 106.1(2) . . ? O51 C91 H91A 110.5 . . ? C101 C91 H91A 110.5 . . ? O51 C91 H91B 110.5 . . ? C101 C91 H91B 110.5 . . ? H91A C91 H91B 108.7 . . ? O11 C101 C91 106.8(2) . . ? O11 C101 H10A 110.4 . . ? C91 C101 H10A 110.4 . . ? O11 C101 H10B 110.4 . . ? C91 C101 H10B 110.4 . . ? H10A C101 H10B 108.6 . . ? O62 Mn2 O72 170.37(8) . . ? O62 Mn2 O22 89.14(8) . . ? O72 Mn2 O22 93.83(8) . . ? O62 Mn2 O32 91.98(8) . . ? O72 Mn2 O32 97.65(8) . . ? O22 Mn2 O32 71.14(7) . . ? O62 Mn2 O42 100.46(8) . . ? O72 Mn2 O42 82.79(8) . . ? O22 Mn2 O42 141.95(7) . . ? O32 Mn2 O42 71.79(7) . . ? O62 Mn2 O12 89.02(8) . . ? O72 Mn2 O12 83.19(8) . . ? O22 Mn2 O12 72.07(7) . . ? O32 Mn2 O12 143.18(7) . . ? O42 Mn2 O12 143.92(7) . . ? O62 Mn2 O52 81.27(8) . . ? O72 Mn2 O52 91.14(8) . . ? O22 Mn2 O52 145.20(7) . . ? O32 Mn2 O52 142.06(7) . . ? O42 Mn2 O52 72.85(7) . . ? O12 Mn2 O52 74.38(7) . . ? C12 O12 C102 115.4(2) . . ? C12 O12 Mn2 111.59(16) . . ? C102 O12 Mn2 110.15(15) . . ? C32 O22 C22 118.9(2) . . ? C32 O22 Mn2 115.2(2) . . ? C22 O22 Mn2 116.68(17) . . ? C42 O32 C52 117.7(2) . . ? C42 O32 Mn2 117.12(18) . . ? C52 O32 Mn2 116.76(17) . . ? C62 O42 C72 114.8(2) . . ? C62 O42 Mn2 113.58(17) . . ? C72 O42 Mn2 114.74(16) . . ? C82 O52 C92 114.4(2) . . ? C82 O52 Mn2 111.37(16) . . ? C92 O52 Mn2 110.47(14) . . ? Mn2 O62 H5W 119(2) . . ? Mn2 O62 H6W 121(2) . . ? H5W O62 H6W 102(2) . . ? Mn2 O72 H7W 120(2) . . ? Mn2 O72 H8W 121(2) . . ? H7W O72 H8W 104(2) . . ? O12 C12 C22 106.6(2) . . ? O12 C12 H12A 110.4 . . ? C22 C12 H12A 110.4 . . ? O12 C12 H12B 110.4 . . ? C22 C12 H12B 110.4 . . ? H12A C12 H12B 108.6 . . ? O22 C22 C12 106.4(2) . . ? O22 C22 H22A 110.5 . . ? C12 C22 H22A 110.5 . . ? O22 C22 H22B 110.5 . . ? C12 C22 H22B 110.5 . . ? H22A C22 H22B 108.6 . . ? O22 C32 C42 115.7(3) . . ? O22 C32 H32A 108.4 . . ? C42 C32 H32A 108.4 . . ? O22 C32 H32B 108.4 . . ? C42 C32 H32B 108.4 . . ? H32A C32 H32B 107.4 . . ? C32 C42 O32 113.0(3) . . ? C32 C42 H42A 109.0 . . ? O32 C42 H42A 109.0 . . ? C32 C42 H42B 109.0 . . ? O32 C42 H42B 109.0 . . ? H42A C42 H42B 107.8 . . ? O32 C52 C62 105.6(2) . . ? O32 C52 H52A 110.6 . . ? C62 C52 H52A 110.6 . . ? O32 C52 H52B 110.6 . . ? C62 C52 H52B 110.6 . . ? H52A C52 H52B 108.8 . . ? O42 C62 C52 107.8(2) . . ? O42 C62 H62A 110.2 . . ? C52 C62 H62A 110.2 . . ? O42 C62 H62B 110.2 . . ? C52 C62 H62B 110.2 . . ? H62A C62 H62B 108.5 . . ? O42 C72 C82 107.3(2) . . ? O42 C72 H72A 110.2 . . ? C82 C72 H72A 110.2 . . ? O42 C72 H72B 110.2 . . ? C82 C72 H72B 110.2 . . ? H72A C72 H72B 108.5 . . ? O52 C82 C72 106.6(2) . . ? O52 C82 H82A 110.4 . . ? C72 C82 H82A 110.4 . . ? O52 C82 H82B 110.4 . . ? C72 C82 H82B 110.4 . . ? H82A C82 H82B 108.6 . . ? O52 C92 C102 106.6(2) . . ? O52 C92 H92A 110.4 . . ? C102 C92 H92A 110.4 . . ? O52 C92 H92B 110.4 . . ? C102 C92 H92B 110.4 . . ? H92A C92 H92B 108.6 . . ? O12 C102 C92 107.6(2) . . ? O12 C102 H10C 110.2 . . ? C92 C102 H10C 110.2 . . ? O12 C102 H10D 110.2 . . ? C92 C102 H10D 110.2 . . ? H10C C102 H10D 108.5 . . ? O81 N1 O91 120.2(3) . . ? O81 N1 O101 120.5(2) . . ? O91 N1 O101 119.3(2) . . ? O82 N2 O102 120.7(3) . . ? O82 N2 O92 119.9(3) . . ? O102 N2 O92 119.4(2) . . ? O93 N3 O83 119.9(3) . . ? O93 N3 O103 120.0(3) . . ? O83 N3 O103 120.1(3) . . ? O84 N4 O94 119.7(3) . . ? O84 N4 O104 120.0(2) . . ? O94 N4 O104 120.3(2) . . ? 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 O61 Mn1 O11 C11 -64.55(18) . . . . ? O71 Mn1 O11 C11 123.38(18) . . . . ? O21 Mn1 O11 C11 28.11(18) . . . . ? O41 Mn1 O11 C11 -167.73(17) . . . . ? O31 Mn1 O11 C11 20.6(2) . . . . ? O51 Mn1 O11 C11 -145.41(19) . . . . ? O61 Mn1 O11 C101 63.90(18) . . . . ? O71 Mn1 O11 C101 -108.17(18) . . . . ? O21 Mn1 O11 C101 156.56(19) . . . . ? O41 Mn1 O11 C101 -39.3(2) . . . . ? O31 Mn1 O11 C101 149.01(17) . . . . ? O51 Mn1 O11 C101 -16.96(17) . . . . ? O61 Mn1 O21 C31 -90.8(3) . . . . ? O71 Mn1 O21 C31 99.5(3) . . . . ? O11 Mn1 O21 C31 -178.4(3) . . . . ? O41 Mn1 O21 C31 16.1(4) . . . . ? O31 Mn1 O21 C31 -3.2(3) . . . . ? O51 Mn1 O21 C31 -167.3(3) . . . . ? O61 Mn1 O21 C21 89.2(2) . . . . ? O71 Mn1 O21 C21 -80.5(2) . . . . ? O11 Mn1 O21 C21 1.6(2) . . . . ? O41 Mn1 O21 C21 -163.94(19) . . . . ? O31 Mn1 O21 C21 176.8(2) . . . . ? O51 Mn1 O21 C21 12.7(3) . . . . ? O61 Mn1 O31 C41 109.5(2) . . . . ? O71 Mn1 O31 C41 -71.9(2) . . . . ? O21 Mn1 O31 C41 16.8(2) . . . . ? O11 Mn1 O31 C41 24.4(3) . . . . ? O41 Mn1 O31 C41 -150.7(2) . . . . ? O51 Mn1 O31 C41 -177.6(2) . . . . ? O61 Mn1 O31 C51 -112.45(19) . . . . ? O71 Mn1 O31 C51 66.22(19) . . . . ? O21 Mn1 O31 C51 154.9(2) . . . . ? O11 Mn1 O31 C51 162.43(17) . . . . ? O41 Mn1 O31 C51 -12.61(18) . . . . ? O51 Mn1 O31 C51 -39.6(2) . . . . ? O61 Mn1 O41 C61 65.27(18) . . . . ? O71 Mn1 O41 C61 -125.92(18) . . . . ? O21 Mn1 O41 C61 -39.3(2) . . . . ? O11 Mn1 O41 C61 165.23(17) . . . . ? O31 Mn1 O41 C61 -20.07(17) . . . . ? O51 Mn1 O41 C61 142.74(19) . . . . ? O61 Mn1 O41 C71 -67.17(19) . . . . ? O71 Mn1 O41 C71 101.64(19) . . . . ? O21 Mn1 O41 C71 -171.73(19) . . . . ? O11 Mn1 O41 C71 32.8(2) . . . . ? O31 Mn1 O41 C71 -152.52(19) . . . . ? O51 Mn1 O41 C71 10.30(17) . . . . ? O61 Mn1 O51 C91 -107.84(19) . . . . ? O71 Mn1 O51 C91 66.41(18) . . . . ? O21 Mn1 O51 C91 -27.9(3) . . . . ? O11 Mn1 O51 C91 -17.00(17) . . . . ? O41 Mn1 O51 C91 149.93(18) . . . . ? O31 Mn1 O51 C91 176.73(17) . . . . ? O61 Mn1 O51 C81 124.16(17) . . . . ? O71 Mn1 O51 C81 -61.58(17) . . . . ? O21 Mn1 O51 C81 -155.85(18) . . . . ? O11 Mn1 O51 C81 -144.99(17) . . . . ? O41 Mn1 O51 C81 21.93(16) . . . . ? O31 Mn1 O51 C81 48.7(2) . . . . ? C101 O11 C11 C21 -178.3(2) . . . . ? Mn1 O11 C11 C21 -51.9(3) . . . . ? C31 O21 C21 C11 150.8(4) . . . . ? Mn1 O21 C21 C11 -29.2(3) . . . . ? O11 C11 C21 O21 51.4(3) . . . . ? C21 O21 C31 C41 169.2(3) . . . . ? Mn1 O21 C31 C41 -10.8(5) . . . . ? C51 O31 C41 C31 -165.2(3) . . . . ? Mn1 O31 C41 C31 -27.4(4) . . . . ? O21 C31 C41 O31 24.8(6) . . . . ? C41 O31 C51 C61 178.8(2) . . . . ? Mn1 O31 C51 C61 40.6(3) . . . . ? C71 O41 C61 C51 -179.9(2) . . . . ? Mn1 O41 C61 C51 47.6(3) . . . . ? O31 C51 C61 O41 -56.4(3) . . . . ? C61 O41 C71 C81 -171.4(2) . . . . ? Mn1 O41 C71 C81 -39.3(3) . . . . ? C91 O51 C81 C71 -175.4(2) . . . . ? Mn1 O51 C81 C71 -49.6(2) . . . . ? O41 C71 C81 O51 57.6(3) . . . . ? C81 O51 C91 C101 172.9(2) . . . . ? Mn1 O51 C91 C101 46.7(2) . . . . ? C11 O11 C101 C91 174.1(2) . . . . ? Mn1 O11 C101 C91 47.1(3) . . . . ? O51 C91 C101 O11 -62.4(3) . . . . ? O62 Mn2 O12 C12 -65.91(18) . . . . ? O72 Mn2 O12 C12 119.78(18) . . . . ? O22 Mn2 O12 C12 23.51(17) . . . . ? O32 Mn2 O12 C12 26.1(2) . . . . ? O42 Mn2 O12 C12 -172.46(17) . . . . ? O52 Mn2 O12 C12 -147.12(18) . . . . ? O62 Mn2 O12 C102 63.64(17) . . . . ? O72 Mn2 O12 C102 -110.67(18) . . . . ? O22 Mn2 O12 C102 153.06(18) . . . . ? O32 Mn2 O12 C102 155.64(17) . . . . ? O42 Mn2 O12 C102 -42.9(2) . . . . ? O52 Mn2 O12 C102 -17.56(17) . . . . ? O62 Mn2 O22 C32 -116.0(3) . . . . ? O72 Mn2 O22 C32 73.2(3) . . . . ? O32 Mn2 O22 C32 -23.6(3) . . . . ? O42 Mn2 O22 C32 -10.0(3) . . . . ? O12 Mn2 O22 C32 154.8(3) . . . . ? O52 Mn2 O22 C32 170.7(3) . . . . ? O62 Mn2 O22 C22 97.4(2) . . . . ? O72 Mn2 O22 C22 -73.4(2) . . . . ? O32 Mn2 O22 C22 -170.2(2) . . . . ? O42 Mn2 O22 C22 -156.58(18) . . . . ? O12 Mn2 O22 C22 8.18(19) . . . . ? O52 Mn2 O22 C22 24.1(3) . . . . ? O62 Mn2 O32 C42 100.8(3) . . . . ? O72 Mn2 O32 C42 -79.1(3) . . . . ? O22 Mn2 O32 C42 12.4(3) . . . . ? O42 Mn2 O32 C42 -158.8(3) . . . . ? O12 Mn2 O32 C42 9.8(3) . . . . ? O52 Mn2 O32 C42 179.1(3) . . . . ? O62 Mn2 O32 C52 -111.7(2) . . . . ? O72 Mn2 O32 C52 68.4(2) . . . . ? O22 Mn2 O32 C52 159.8(2) . . . . ? O42 Mn2 O32 C52 -11.37(18) . . . . ? O12 Mn2 O32 C52 157.25(18) . . . . ? O52 Mn2 O32 C52 -33.4(3) . . . . ? O62 Mn2 O42 C62 68.69(19) . . . . ? O72 Mn2 O42 C62 -120.49(19) . . . . ? O22 Mn2 O42 C62 -33.5(2) . . . . ? O32 Mn2 O42 C62 -19.95(18) . . . . ? O12 Mn2 O42 C62 171.63(17) . . . . ? O52 Mn2 O42 C62 146.07(19) . . . . ? O62 Mn2 O42 C72 -66.18(19) . . . . ? O72 Mn2 O42 C72 104.64(19) . . . . ? O22 Mn2 O42 C72 -168.37(17) . . . . ? O32 Mn2 O42 C72 -154.82(19) . . . . ? O12 Mn2 O42 C72 36.8(2) . . . . ? O52 Mn2 O42 C72 11.20(17) . . . . ? O62 Mn2 O52 C82 124.66(17) . . . . ? O72 Mn2 O52 C82 -61.30(17) . . . . ? O22 Mn2 O52 C82 -159.67(17) . . . . ? O32 Mn2 O52 C82 42.7(2) . . . . ? O42 Mn2 O52 C82 20.79(16) . . . . ? O12 Mn2 O52 C82 -143.91(17) . . . . ? O62 Mn2 O52 C92 -107.12(18) . . . . ? O72 Mn2 O52 C92 66.93(18) . . . . ? O22 Mn2 O52 C92 -31.4(2) . . . . ? O32 Mn2 O52 C92 170.94(17) . . . . ? O42 Mn2 O52 C92 149.02(18) . . . . ? O12 Mn2 O52 C92 -15.68(17) . . . . ? C102 O12 C12 C22 -176.7(2) . . . . ? Mn2 O12 C12 C22 -50.0(3) . . . . ? C32 O22 C22 C12 178.5(3) . . . . ? Mn2 O22 C22 C12 -36.3(3) . . . . ? O12 C12 C22 O22 55.1(3) . . . . ? C22 O22 C32 C42 178.4(4) . . . . ? Mn2 O22 C32 C42 32.6(5) . . . . ? O22 C32 C42 O32 -20.8(7) . . . . ? C52 O32 C42 C32 -147.5(4) . . . . ? Mn2 O32 C42 C32 -0.4(5) . . . . ? C42 O32 C52 C62 -174.9(3) . . . . ? Mn2 O32 C52 C62 37.9(3) . . . . ? C72 O42 C62 C52 -178.6(2) . . . . ? Mn2 O42 C62 C52 46.6(3) . . . . ? O32 C52 C62 O42 -53.3(3) . . . . ? C62 O42 C72 C82 -174.0(2) . . . . ? Mn2 O42 C72 C82 -39.7(3) . . . . ? C92 O52 C82 C72 -173.9(2) . . . . ? Mn2 O52 C82 C72 -47.8(2) . . . . ? O42 C72 C82 O52 56.7(3) . . . . ? C82 O52 C92 C102 171.7(2) . . . . ? Mn2 O52 C92 C102 45.1(2) . . . . ? C12 O12 C102 C92 175.0(2) . . . . ? Mn2 O12 C102 C92 47.5(3) . . . . ? O52 C92 C102 O12 -61.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.351 _refine_diff_density_min -0.370 _refine_diff_density_rms 0.056 data_k03100 _audit_creation_method SHELXL-97 _chemical_name_systematic ; diaqua(15-crown-5)manganese(II) nitrate ; _chemical_formula_moiety '(C10 H24 O7 Mn 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Mn N2 O13' _chemical_formula_weight 435.25 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P4(3)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' _cell_length_a 11.482(2) _cell_length_b 11.482(2) _cell_length_c 27.424(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3615.2(11) _cell_formula_units_Z 8 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 6947 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.599 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 0.799 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7955 _exptl_absorpt_correction_T_max 0.9243 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_standards_decay_% <1 _diffrn_reflns_number 18400 _diffrn_reflns_av_R_equivalents 0.0628 _diffrn_reflns_av_sigmaI/netI 0.0992 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 27.51 _reflns_number_total 8177 _reflns_number_gt 4601 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material ; SHELX97-2 (Sheldrick, 1997) and local procedures ; _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^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(2) _refine_ls_number_reflns 8177 _refine_ls_number_parameters 495 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.1209 _refine_ls_R_factor_gt 0.0466 _refine_ls_wR_factor_ref 0.1011 _refine_ls_wR_factor_gt 0.0819 _refine_ls_goodness_of_fit_ref 0.947 _refine_ls_restrained_S_all 0.947 _refine_ls_shift/su_max 0.003 _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 Mn1 Mn 0.83457(5) 0.74176(6) 0.88466(3) 0.03478(19) Uani 1 1 d . . . O11 O 0.9476(2) 0.8758(3) 0.92010(13) 0.0432(8) Uani 1 1 d . . . O21 O 0.7201(3) 0.8706(3) 0.92154(15) 0.0589(10) Uani 1 1 d . . . O31 O 0.6482(3) 0.6886(3) 0.87361(13) 0.0544(10) Uani 1 1 d . . . O41 O 0.8305(3) 0.5948(3) 0.82989(13) 0.0444(9) Uani 1 1 d . . . O51 O 1.0188(2) 0.6744(2) 0.87725(12) 0.0430(8) Uani 1 1 d . . . O61 O 0.8402(4) 0.6385(3) 0.95008(14) 0.0589(10) Uani 1 1 d D . . H1W H 0.856(5) 0.576(3) 0.949(2) 0.088 Uiso 1 1 d D . . H2W H 0.808(5) 0.642(4) 0.9735(14) 0.088 Uiso 1 1 d D . . O71 O 0.8572(3) 0.8495(3) 0.82123(13) 0.0504(9) Uani 1 1 d D . . H3W H 0.869(5) 0.913(2) 0.8230(19) 0.076 Uiso 1 1 d D . . H4W H 0.824(5) 0.844(4) 0.7986(13) 0.076 Uiso 1 1 d D . . C11 C 0.8917(4) 0.9356(5) 0.9589(2) 0.0588(15) Uani 1 1 d . . . H11A H 0.9351 1.0054 0.9671 0.071 Uiso 1 1 calc R . . H11B H 0.8889 0.8861 0.9876 0.071 Uiso 1 1 calc R . . C21 C 0.7729(4) 0.9668(4) 0.9438(2) 0.0558(15) Uani 1 1 d . . . H21A H 0.7278 0.9905 0.9721 0.067 Uiso 1 1 calc R . . H21B H 0.7755 1.0316 0.9212 0.067 Uiso 1 1 calc R . . C31 C 0.6051(5) 0.8636(5) 0.9143(3) 0.097(3) Uani 1 1 d . . . H31A H 0.5788 0.9377 0.9015 0.116 Uiso 1 1 calc R . . H31B H 0.5681 0.8530 0.9458 0.116 Uiso 1 1 calc R . . C41 C 0.5642(4) 0.7745(5) 0.8828(3) 0.0709(16) Uani 1 1 d . . . H41A H 0.4961 0.7383 0.8973 0.085 Uiso 1 1 calc R . . H41B H 0.5406 0.8092 0.8521 0.085 Uiso 1 1 calc R . . C51 C 0.6272(4) 0.6129(4) 0.8339(2) 0.0523(14) Uani 1 1 d . . . H51A H 0.6226 0.6568 0.8037 0.063 Uiso 1 1 calc R . . H51B H 0.5543 0.5716 0.8385 0.063 Uiso 1 1 calc R . . C61 C 0.7263(4) 0.5288(4) 0.8318(2) 0.0490(14) Uani 1 1 d . . . H61A H 0.7260 0.4793 0.8605 0.059 Uiso 1 1 calc R . . H61B H 0.7196 0.4798 0.8031 0.059 Uiso 1 1 calc R . . C71 C 0.9357(4) 0.5278(4) 0.8277(2) 0.0563(15) Uani 1 1 d . . . H71A H 0.9409 0.4870 0.7968 0.068 Uiso 1 1 calc R . . H71B H 0.9375 0.4710 0.8538 0.068 Uiso 1 1 calc R . . C81 C 1.0355(4) 0.6127(4) 0.83294(18) 0.0490(13) Uani 1 1 d . . . H81A H 1.1091 0.5711 0.8337 0.059 Uiso 1 1 calc R . . H81B H 1.0366 0.6663 0.8056 0.059 Uiso 1 1 calc R . . C91 C 1.1012(3) 0.7646(4) 0.8864(2) 0.0466(11) Uani 1 1 d . . . H91A H 1.1057 0.8166 0.8586 0.056 Uiso 1 1 calc R . . H91B H 1.1777 0.7313 0.8919 0.056 Uiso 1 1 calc R . . C101 C 1.0618(4) 0.8307(4) 0.93108(19) 0.0530(15) Uani 1 1 d . . . H10A H 1.0585 0.7793 0.9591 0.064 Uiso 1 1 calc R . . H10B H 1.1153 0.8938 0.9382 0.064 Uiso 1 1 calc R . . Mn2 Mn 0.33958(5) 0.25606(5) 0.88835(3) 0.03247(18) Uani 1 1 d . . . O12 O 0.4527(3) 0.1207(2) 0.85264(12) 0.0428(8) Uani 1 1 d . . . O22 O 0.2252(3) 0.1295(3) 0.85025(15) 0.0553(10) Uani 1 1 d . . . O32 O 0.1538(3) 0.3085(3) 0.90090(14) 0.0611(11) Uani 1 1 d . . . O42 O 0.3373(3) 0.4023(3) 0.94245(13) 0.0429(9) Uani 1 1 d . . . O52 O 0.5252(2) 0.3217(2) 0.89592(12) 0.0401(8) Uani 1 1 d . . . O62 O 0.3456(3) 0.3589(3) 0.82242(14) 0.0515(9) Uani 1 1 d D . . H5W H 0.352(4) 0.422(2) 0.820(2) 0.077 Uiso 1 1 d D . . H6W H 0.289(3) 0.347(4) 0.811(2) 0.077 Uiso 1 1 d D . . O72 O 0.3570(3) 0.1465(3) 0.95193(13) 0.0478(9) Uani 1 1 d D . . H7W H 0.345(5) 0.085(2) 0.9496(18) 0.072 Uiso 1 1 d D . . H8W H 0.331(5) 0.163(4) 0.9756(13) 0.072 Uiso 1 1 d D . . C12 C 0.3965(4) 0.0618(4) 0.8143(2) 0.0579(15) Uani 1 1 d . . . H12A H 0.4395 -0.0081 0.8060 0.069 Uiso 1 1 calc R . . H12B H 0.3934 0.1114 0.7857 0.069 Uiso 1 1 calc R . . C22 C 0.2775(4) 0.0307(4) 0.82954(19) 0.0497(14) Uani 1 1 d . . . H22A H 0.2327 0.0046 0.8016 0.060 Uiso 1 1 calc R . . H22B H 0.2800 -0.0320 0.8532 0.060 Uiso 1 1 calc R . . C32 C 0.1117(5) 0.1326(5) 0.8619(3) 0.095(3) Uani 1 1 d . . . H32A H 0.0944 0.0624 0.8802 0.114 Uiso 1 1 calc R . . H32B H 0.0678 0.1284 0.8317 0.114 Uiso 1 1 calc R . . C42 C 0.0689(4) 0.2260(5) 0.8884(3) 0.0795(18) Uani 1 1 d . . . H42A H 0.0331 0.1969 0.9180 0.095 Uiso 1 1 calc R . . H42B H 0.0087 0.2642 0.8694 0.095 Uiso 1 1 calc R . . C52 C 0.1333(4) 0.3880(4) 0.9397(2) 0.0573(15) Uani 1 1 d . . . H52A H 0.1246 0.3461 0.9702 0.069 Uiso 1 1 calc R . . H52B H 0.0624 0.4317 0.9337 0.069 Uiso 1 1 calc R . . C62 C 0.2345(4) 0.4680(4) 0.9424(2) 0.0493(14) Uani 1 1 d . . . H62A H 0.2339 0.5204 0.9147 0.059 Uiso 1 1 calc R . . H62B H 0.2300 0.5143 0.9720 0.059 Uiso 1 1 calc R . . C72 C 0.4424(4) 0.4677(4) 0.9460(2) 0.0524(15) Uani 1 1 d . . . H72A H 0.4464 0.5071 0.9772 0.063 Uiso 1 1 calc R . . H72B H 0.4455 0.5258 0.9203 0.063 Uiso 1 1 calc R . . C82 C 0.5430(4) 0.3832(4) 0.94078(18) 0.0510(14) Uani 1 1 d . . . H82A H 0.6165 0.4250 0.9400 0.061 Uiso 1 1 calc R . . H82B H 0.5444 0.3293 0.9680 0.061 Uiso 1 1 calc R . . C92 C 0.6074(3) 0.2300(4) 0.8871(2) 0.0464(11) Uani 1 1 d . . . H92A H 0.6107 0.1778 0.9149 0.056 Uiso 1 1 calc R . . H92B H 0.6845 0.2621 0.8817 0.056 Uiso 1 1 calc R . . C102 C 0.5665(4) 0.1659(4) 0.84250(19) 0.0527(15) Uani 1 1 d . . . H10C H 0.5635 0.2183 0.8148 0.063 Uiso 1 1 calc R . . H10D H 0.6197 0.1028 0.8349 0.063 Uiso 1 1 calc R . . N1 N 0.8449(3) 0.3421(4) 0.97778(17) 0.0449(10) Uani 1 1 d . . . O81 O 0.8904(4) 0.3885(3) 1.01373(15) 0.0892(14) Uani 1 1 d . . . O91 O 0.8061(4) 0.2421(3) 0.98134(16) 0.0727(13) Uani 1 1 d . . . O101 O 0.8401(3) 0.3968(3) 0.93807(14) 0.0555(10) Uani 1 1 d . . . N2 N 0.8509(3) 0.1493(4) 0.79282(16) 0.0444(10) Uani 1 1 d . . . O82 O 0.9066(4) 0.1109(4) 0.75915(17) 0.1034(17) Uani 1 1 d . . . O92 O 0.8054(4) 0.2471(3) 0.78939(15) 0.0636(12) Uani 1 1 d . . . O102 O 0.8411(3) 0.0925(3) 0.83155(14) 0.0550(10) Uani 1 1 d . . . N3 N 0.3364(3) 0.6568(4) 0.79710(16) 0.0423(10) Uani 1 1 d . . . O83 O 0.3792(4) 0.6133(4) 0.76054(17) 0.0907(14) Uani 1 1 d . . . O93 O 0.2994(4) 0.7567(3) 0.79530(18) 0.0852(15) Uani 1 1 d . . . O103 O 0.3335(3) 0.6003(3) 0.83582(14) 0.0525(10) Uani 1 1 d . . . N4 N 0.3420(3) 0.8471(3) 0.97869(16) 0.0413(10) Uani 1 1 d . . . O84 O 0.3945(5) 0.8852(4) 1.01341(16) 0.1039(17) Uani 1 1 d . . . O94 O 0.2978(4) 0.7504(3) 0.98161(17) 0.0773(13) Uani 1 1 d . . . O104 O 0.3352(3) 0.9057(3) 0.94018(13) 0.0526(10) Uani 1 1 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 Mn1 0.0281(3) 0.0350(4) 0.0412(5) -0.0025(4) 0.0018(4) 0.0007(3) O11 0.0295(17) 0.0499(19) 0.050(2) -0.0099(16) -0.0056(16) 0.0005(15) O21 0.0352(19) 0.057(2) 0.085(3) -0.022(2) -0.0035(19) 0.0047(17) O31 0.0329(18) 0.065(2) 0.065(3) -0.023(2) -0.0045(17) 0.0051(16) O41 0.037(2) 0.0395(19) 0.057(3) -0.0096(16) 0.0091(16) -0.0036(15) O51 0.0340(17) 0.0441(17) 0.051(2) -0.0061(17) 0.0028(16) 0.0009(14) O61 0.073(3) 0.051(2) 0.053(3) 0.012(2) 0.023(2) 0.0133(19) O71 0.064(2) 0.043(2) 0.045(2) 0.0075(18) -0.0136(18) -0.0002(18) C11 0.052(3) 0.064(4) 0.060(4) -0.021(3) -0.005(3) 0.014(3) C21 0.059(3) 0.049(3) 0.060(4) -0.023(3) 0.002(3) 0.002(3) C31 0.036(3) 0.096(5) 0.158(8) -0.052(5) -0.005(4) 0.007(3) C41 0.031(3) 0.076(4) 0.106(5) -0.017(4) 0.005(3) 0.008(3) C51 0.043(3) 0.047(3) 0.067(4) -0.003(3) -0.005(3) -0.010(3) C61 0.053(3) 0.040(3) 0.053(4) -0.004(3) -0.009(3) -0.012(3) C71 0.050(3) 0.056(3) 0.062(4) -0.015(3) 0.003(3) 0.008(3) C81 0.040(3) 0.057(3) 0.049(3) -0.009(3) 0.010(2) 0.008(3) C91 0.028(2) 0.058(3) 0.054(3) -0.006(3) 0.007(3) -0.004(2) C101 0.033(3) 0.061(3) 0.065(4) -0.002(3) -0.015(3) -0.004(2) Mn2 0.0262(3) 0.0333(3) 0.0380(4) -0.0028(4) -0.0006(4) -0.0004(3) O12 0.0345(18) 0.0458(19) 0.048(2) -0.0102(16) 0.0056(16) -0.0024(15) O22 0.0329(19) 0.049(2) 0.084(3) -0.0144(19) -0.0007(19) -0.0024(16) O32 0.0333(18) 0.061(2) 0.089(3) -0.023(2) 0.0075(19) -0.0032(16) O42 0.036(2) 0.0387(19) 0.054(2) -0.0038(16) -0.0013(16) 0.0028(15) O52 0.0327(16) 0.0442(17) 0.044(2) -0.0037(16) -0.0042(15) -0.0027(14) O62 0.059(2) 0.042(2) 0.054(2) 0.0107(19) -0.016(2) -0.0082(17) O72 0.057(2) 0.041(2) 0.046(2) 0.0063(17) 0.0111(19) -0.0001(18) C12 0.061(4) 0.050(3) 0.062(4) -0.023(3) 0.010(3) -0.009(3) C22 0.058(3) 0.045(3) 0.046(3) -0.019(3) -0.001(3) -0.002(3) C32 0.039(3) 0.096(5) 0.151(7) -0.061(5) 0.016(4) -0.010(3) C42 0.035(3) 0.074(4) 0.130(5) -0.031(4) -0.007(4) -0.010(3) C52 0.047(3) 0.055(3) 0.069(4) -0.015(3) 0.005(3) 0.011(3) C62 0.050(3) 0.044(3) 0.054(4) -0.016(3) 0.009(3) 0.004(3) C72 0.045(3) 0.050(3) 0.062(4) -0.018(3) -0.002(3) -0.012(2) C82 0.045(3) 0.061(3) 0.047(3) -0.012(3) -0.010(3) -0.009(3) C92 0.025(2) 0.051(3) 0.064(3) -0.006(3) -0.004(3) 0.006(2) C102 0.028(3) 0.065(4) 0.065(4) -0.002(3) 0.019(2) 0.004(2) N1 0.038(2) 0.048(3) 0.049(3) -0.002(2) 0.005(2) -0.001(2) O81 0.129(4) 0.080(3) 0.059(3) -0.006(2) -0.014(3) -0.036(3) O91 0.096(3) 0.053(3) 0.069(3) 0.015(2) -0.022(3) -0.027(2) O101 0.050(2) 0.060(2) 0.057(3) 0.020(2) -0.0003(19) 0.0018(17) N2 0.035(2) 0.050(3) 0.048(3) 0.004(2) -0.003(2) -0.004(2) O82 0.150(4) 0.094(3) 0.066(3) -0.001(3) 0.038(3) 0.053(3) O92 0.079(3) 0.044(2) 0.068(3) 0.0115(19) 0.017(2) 0.022(2) O102 0.056(2) 0.053(2) 0.056(3) 0.015(2) 0.0018(19) 0.0004(17) N3 0.037(2) 0.043(3) 0.047(3) -0.003(2) 0.004(2) 0.004(2) O83 0.126(4) 0.091(3) 0.055(3) -0.014(2) 0.016(3) 0.023(3) O93 0.109(3) 0.053(3) 0.094(4) 0.024(2) 0.036(3) 0.025(2) O103 0.050(2) 0.055(2) 0.053(3) 0.019(2) 0.0045(18) 0.0006(16) N4 0.035(2) 0.041(3) 0.048(3) -0.002(2) -0.005(2) 0.0013(19) O84 0.159(5) 0.087(3) 0.067(3) 0.000(3) -0.051(3) -0.037(3) O94 0.085(3) 0.057(3) 0.090(4) 0.022(2) -0.034(3) -0.026(2) O104 0.058(2) 0.054(2) 0.046(2) 0.0149(19) 0.0016(18) 0.0028(17) _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 Mn1 O71 2.150(3) . ? Mn1 O61 2.151(4) . ? Mn1 O21 2.223(3) . ? Mn1 O11 2.236(3) . ? Mn1 O31 2.246(3) . ? Mn1 O41 2.259(3) . ? Mn1 O51 2.261(3) . ? O11 C11 1.420(5) . ? O11 C101 1.442(5) . ? O21 C31 1.337(6) . ? O21 C21 1.400(6) . ? O31 C41 1.402(5) . ? O31 C51 1.414(5) . ? O41 C61 1.418(5) . ? O41 C71 1.433(5) . ? O51 C81 1.420(5) . ? O51 C91 1.425(5) . ? O61 H1W 0.74(2) . ? O61 H2W 0.74(2) . ? O71 H3W 0.74(2) . ? O71 H4W 0.73(2) . ? C11 C21 1.470(7) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C31 C41 1.419(8) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C51 C61 1.492(6) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C71 C81 1.511(7) . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C81 H81A 0.9700 . ? C81 H81B 0.9700 . ? C91 C101 1.510(7) . ? C91 H91A 0.9700 . ? C91 H91B 0.9700 . ? C101 H10A 0.9700 . ? C101 H10B 0.9700 . ? Mn2 O72 2.160(4) . ? Mn2 O62 2.161(4) . ? Mn2 O22 2.220(3) . ? Mn2 O42 2.241(3) . ? Mn2 O32 2.243(3) . ? Mn2 O12 2.250(3) . ? Mn2 O52 2.270(3) . ? O12 C12 1.407(6) . ? O12 C102 1.433(5) . ? O22 C32 1.342(6) . ? O22 C22 1.403(5) . ? O32 C42 1.402(5) . ? O32 C52 1.422(5) . ? O42 C62 1.401(5) . ? O42 C72 1.425(5) . ? O52 C82 1.433(5) . ? O52 C92 1.435(5) . ? O62 H5W 0.73(2) . ? O62 H6W 0.73(2) . ? O72 H7W 0.72(2) . ? O72 H8W 0.74(2) . ? C12 C22 1.473(6) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C32 C42 1.385(8) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C52 C62 1.483(6) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C72 C82 1.515(6) . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C82 H82A 0.9700 . ? C82 H82B 0.9700 . ? C92 C102 1.503(7) . ? C92 H92A 0.9700 . ? C92 H92B 0.9700 . ? C102 H10C 0.9700 . ? C102 H10D 0.9700 . ? N1 O91 1.235(5) . ? N1 O81 1.236(5) . ? N1 O101 1.258(5) . ? N2 O82 1.206(5) . ? N2 O92 1.242(5) . ? N2 O102 1.251(5) . ? N3 O83 1.223(6) . ? N3 O93 1.224(5) . ? N3 O103 1.245(5) . ? N4 O84 1.209(5) . ? N4 O94 1.223(5) . ? N4 O104 1.254(5) . ? 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 O71 Mn1 O61 171.14(15) . . ? O71 Mn1 O21 93.24(15) . . ? O61 Mn1 O21 90.29(15) . . ? O71 Mn1 O11 83.42(14) . . ? O61 Mn1 O11 89.97(15) . . ? O21 Mn1 O11 71.78(12) . . ? O71 Mn1 O31 99.34(14) . . ? O61 Mn1 O31 89.50(15) . . ? O21 Mn1 O31 71.27(12) . . ? O11 Mn1 O31 143.03(12) . . ? O71 Mn1 O41 83.92(13) . . ? O61 Mn1 O41 98.26(15) . . ? O21 Mn1 O41 141.93(12) . . ? O11 Mn1 O41 144.60(12) . . ? O31 Mn1 O41 71.79(11) . . ? O71 Mn1 O51 90.63(14) . . ? O61 Mn1 O51 81.87(14) . . ? O21 Mn1 O51 145.27(13) . . ? O11 Mn1 O51 74.43(11) . . ? O31 Mn1 O51 141.82(12) . . ? O41 Mn1 O51 72.79(11) . . ? C11 O11 C101 115.4(4) . . ? C11 O11 Mn1 113.3(3) . . ? C101 O11 Mn1 111.8(3) . . ? C31 O21 C21 122.7(4) . . ? C31 O21 Mn1 118.4(3) . . ? C21 O21 Mn1 117.9(3) . . ? C41 O31 C51 117.0(4) . . ? C41 O31 Mn1 116.1(3) . . ? C51 O31 Mn1 115.7(3) . . ? C61 O41 C71 115.2(4) . . ? C61 O41 Mn1 113.1(3) . . ? C71 O41 Mn1 114.3(3) . . ? C81 O51 C91 115.1(3) . . ? C81 O51 Mn1 112.0(3) . . ? C91 O51 Mn1 110.9(2) . . ? Mn1 O61 H1W 121(4) . . ? Mn1 O61 H2W 133(4) . . ? H1W O61 H2W 101(3) . . ? Mn1 O71 H3W 122(4) . . ? Mn1 O71 H4W 125(4) . . ? H3W O71 H4W 104(3) . . ? O11 C11 C21 109.0(4) . . ? O11 C11 H11A 109.9 . . ? C21 C11 H11A 109.9 . . ? O11 C11 H11B 109.9 . . ? C21 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? O21 C21 C11 109.4(4) . . ? O21 C21 H21A 109.8 . . ? C11 C21 H21A 109.8 . . ? O21 C21 H21B 109.8 . . ? C11 C21 H21B 109.8 . . ? H21A C21 H21B 108.2 . . ? O21 C31 C41 117.4(5) . . ? O21 C31 H31A 107.9 . . ? C41 C31 H31A 107.9 . . ? O21 C31 H31B 107.9 . . ? C41 C31 H31B 107.9 . . ? H31A C31 H31B 107.2 . . ? O31 C41 C31 112.9(4) . . ? O31 C41 H41A 109.0 . . ? C31 C41 H41A 109.0 . . ? O31 C41 H41B 109.0 . . ? C31 C41 H41B 109.0 . . ? H41A C41 H41B 107.8 . . ? O31 C51 C61 107.3(4) . . ? O31 C51 H51A 110.3 . . ? C61 C51 H51A 110.3 . . ? O31 C51 H51B 110.3 . . ? C61 C51 H51B 110.3 . . ? H51A C51 H51B 108.5 . . ? O41 C61 C51 107.4(4) . . ? O41 C61 H61A 110.2 . . ? C51 C61 H61A 110.2 . . ? O41 C61 H61B 110.2 . . ? C51 C61 H61B 110.2 . . ? H61A C61 H61B 108.5 . . ? O41 C71 C81 106.8(4) . . ? O41 C71 H71A 110.4 . . ? C81 C71 H71A 110.4 . . ? O41 C71 H71B 110.4 . . ? C81 C71 H71B 110.4 . . ? H71A C71 H71B 108.6 . . ? O51 C81 C71 107.5(4) . . ? O51 C81 H81A 110.2 . . ? C71 C81 H81A 110.2 . . ? O51 C81 H81B 110.2 . . ? C71 C81 H81B 110.2 . . ? H81A C81 H81B 108.5 . . ? O51 C91 C101 108.1(4) . . ? O51 C91 H91A 110.1 . . ? C101 C91 H91A 110.1 . . ? O51 C91 H91B 110.1 . . ? C101 C91 H91B 110.1 . . ? H91A C91 H91B 108.4 . . ? O11 C101 C91 106.5(4) . . ? O11 C101 H10A 110.4 . . ? C91 C101 H10A 110.4 . . ? O11 C101 H10B 110.4 . . ? C91 C101 H10B 110.4 . . ? H10A C101 H10B 108.6 . . ? O72 Mn2 O62 172.37(14) . . ? O72 Mn2 O22 93.05(14) . . ? O62 Mn2 O22 89.04(14) . . ? O72 Mn2 O42 84.43(14) . . ? O62 Mn2 O42 98.33(14) . . ? O22 Mn2 O42 142.67(12) . . ? O72 Mn2 O32 96.92(14) . . ? O62 Mn2 O32 90.70(14) . . ? O22 Mn2 O32 71.66(12) . . ? O42 Mn2 O32 71.70(11) . . ? O72 Mn2 O12 84.00(13) . . ? O62 Mn2 O12 89.71(14) . . ? O22 Mn2 O12 71.60(12) . . ? O42 Mn2 O12 144.35(12) . . ? O32 Mn2 O12 143.25(12) . . ? O72 Mn2 O52 91.88(13) . . ? O62 Mn2 O52 82.23(12) . . ? O22 Mn2 O52 144.68(12) . . ? O42 Mn2 O52 72.64(11) . . ? O32 Mn2 O52 142.14(12) . . ? O12 Mn2 O52 74.18(11) . . ? C12 O12 C102 116.6(4) . . ? C12 O12 Mn2 113.1(3) . . ? C102 O12 Mn2 111.1(3) . . ? C32 O22 C22 122.2(4) . . ? C32 O22 Mn2 116.4(3) . . ? C22 O22 Mn2 117.8(3) . . ? C42 O32 C52 120.1(4) . . ? C42 O32 Mn2 116.3(3) . . ? C52 O32 Mn2 116.4(3) . . ? C62 O42 C72 115.5(4) . . ? C62 O42 Mn2 114.4(3) . . ? C72 O42 Mn2 115.4(3) . . ? C82 O52 C92 114.3(3) . . ? C82 O52 Mn2 112.1(3) . . ? C92 O52 Mn2 111.0(2) . . ? Mn2 O62 H5W 127(5) . . ? Mn2 O62 H6W 103(5) . . ? H5W O62 H6W 104(3) . . ? Mn2 O72 H7W 119(4) . . ? Mn2 O72 H8W 122(4) . . ? H7W O72 H8W 105(3) . . ? O12 C12 C22 109.3(4) . . ? O12 C12 H12A 109.8 . . ? C22 C12 H12A 109.8 . . ? O12 C12 H12B 109.8 . . ? C22 C12 H12B 109.8 . . ? H12A C12 H12B 108.3 . . ? O22 C22 C12 108.4(4) . . ? O22 C22 H22A 110.0 . . ? C12 C22 H22A 110.0 . . ? O22 C22 H22B 110.0 . . ? C12 C22 H22B 110.0 . . ? H22A C22 H22B 108.4 . . ? O22 C32 C42 119.4(5) . . ? O22 C32 H32A 107.5 . . ? C42 C32 H32A 107.5 . . ? O22 C32 H32B 107.5 . . ? C42 C32 H32B 107.5 . . ? H32A C32 H32B 107.0 . . ? C32 C42 O32 113.9(4) . . ? C32 C42 H42A 108.8 . . ? O32 C42 H42A 108.8 . . ? C32 C42 H42B 108.8 . . ? O32 C42 H42B 108.8 . . ? H42A C42 H42B 107.7 . . ? O32 C52 C62 107.8(4) . . ? O32 C52 H52A 110.1 . . ? C62 C52 H52A 110.1 . . ? O32 C52 H52B 110.1 . . ? C62 C52 H52B 110.1 . . ? H52A C52 H52B 108.5 . . ? O42 C62 C52 109.0(4) . . ? O42 C62 H62A 109.9 . . ? C52 C62 H62A 109.9 . . ? O42 C62 H62B 109.9 . . ? C52 C62 H62B 109.9 . . ? H62A C62 H62B 108.3 . . ? O42 C72 C82 107.6(4) . . ? O42 C72 H72A 110.2 . . ? C82 C72 H72A 110.2 . . ? O42 C72 H72B 110.2 . . ? C82 C72 H72B 110.2 . . ? H72A C72 H72B 108.5 . . ? O52 C82 C72 106.7(4) . . ? O52 C82 H82A 110.4 . . ? C72 C82 H82A 110.4 . . ? O52 C82 H82B 110.4 . . ? C72 C82 H82B 110.4 . . ? H82A C82 H82B 108.6 . . ? O52 C92 C102 106.9(4) . . ? O52 C92 H92A 110.3 . . ? C102 C92 H92A 110.3 . . ? O52 C92 H92B 110.3 . . ? C102 C92 H92B 110.3 . . ? H92A C92 H92B 108.6 . . ? O12 C102 C92 107.7(4) . . ? O12 C102 H10C 110.2 . . ? C92 C102 H10C 110.2 . . ? O12 C102 H10D 110.2 . . ? C92 C102 H10D 110.2 . . ? H10C C102 H10D 108.5 . . ? O91 N1 O81 119.3(5) . . ? O91 N1 O101 121.1(5) . . ? O81 N1 O101 119.6(4) . . ? O82 N2 O92 119.7(5) . . ? O82 N2 O102 120.4(4) . . ? O92 N2 O102 119.8(4) . . ? O83 N3 O93 119.3(5) . . ? O83 N3 O103 119.8(4) . . ? O93 N3 O103 120.9(4) . . ? O84 N4 O94 119.0(5) . . ? O84 N4 O104 119.9(4) . . ? O94 N4 O104 121.1(4) . . ? 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 O71 Mn1 O11 C11 118.0(3) . . . . ? O61 Mn1 O11 C11 -67.9(3) . . . . ? O21 Mn1 O11 C11 22.4(3) . . . . ? O31 Mn1 O11 C11 21.2(4) . . . . ? O41 Mn1 O11 C11 -172.2(3) . . . . ? O51 Mn1 O11 C11 -149.5(3) . . . . ? O71 Mn1 O11 C101 -109.6(3) . . . . ? O61 Mn1 O11 C101 64.5(3) . . . . ? O21 Mn1 O11 C101 154.8(3) . . . . ? O31 Mn1 O11 C101 153.6(3) . . . . ? O41 Mn1 O11 C101 -39.8(4) . . . . ? O51 Mn1 O11 C101 -17.0(3) . . . . ? O71 Mn1 O21 C31 90.5(5) . . . . ? O61 Mn1 O21 C31 -97.7(5) . . . . ? O11 Mn1 O21 C31 172.5(5) . . . . ? O31 Mn1 O21 C31 -8.3(4) . . . . ? O41 Mn1 O21 C31 6.2(6) . . . . ? O51 Mn1 O21 C31 -173.7(4) . . . . ? O71 Mn1 O21 C21 -78.3(4) . . . . ? O61 Mn1 O21 C21 93.6(4) . . . . ? O11 Mn1 O21 C21 3.7(4) . . . . ? O31 Mn1 O21 C21 -177.1(4) . . . . ? O41 Mn1 O21 C21 -162.6(3) . . . . ? O51 Mn1 O21 C21 17.5(5) . . . . ? O71 Mn1 O31 C41 -73.7(4) . . . . ? O61 Mn1 O31 C41 107.0(4) . . . . ? O21 Mn1 O31 C41 16.5(4) . . . . ? O11 Mn1 O31 C41 17.7(5) . . . . ? O41 Mn1 O31 C41 -154.1(4) . . . . ? O51 Mn1 O31 C41 -176.9(4) . . . . ? O71 Mn1 O31 C51 68.9(3) . . . . ? O61 Mn1 O31 C51 -110.3(3) . . . . ? O21 Mn1 O31 C51 159.2(3) . . . . ? O11 Mn1 O31 C51 160.4(3) . . . . ? O41 Mn1 O31 C51 -11.5(3) . . . . ? O51 Mn1 O31 C51 -34.2(4) . . . . ? O71 Mn1 O41 C61 -121.7(3) . . . . ? O61 Mn1 O41 C61 66.9(3) . . . . ? O21 Mn1 O41 C61 -34.2(4) . . . . ? O11 Mn1 O41 C61 168.7(3) . . . . ? O31 Mn1 O41 C61 -19.8(3) . . . . ? O51 Mn1 O41 C61 145.7(3) . . . . ? O71 Mn1 O41 C71 103.8(3) . . . . ? O61 Mn1 O41 C71 -67.5(3) . . . . ? O21 Mn1 O41 C71 -168.7(3) . . . . ? O11 Mn1 O41 C71 34.2(4) . . . . ? O31 Mn1 O41 C71 -154.2(3) . . . . ? O51 Mn1 O41 C71 11.3(3) . . . . ? O71 Mn1 O51 C81 -62.7(3) . . . . ? O61 Mn1 O51 C81 122.1(3) . . . . ? O21 Mn1 O51 C81 -159.3(3) . . . . ? O11 Mn1 O51 C81 -145.7(3) . . . . ? O31 Mn1 O51 C81 43.4(4) . . . . ? O41 Mn1 O51 C81 20.8(3) . . . . ? O71 Mn1 O51 C91 67.4(3) . . . . ? O61 Mn1 O51 C91 -107.8(3) . . . . ? O21 Mn1 O51 C91 -29.2(4) . . . . ? O11 Mn1 O51 C91 -15.6(3) . . . . ? O31 Mn1 O51 C91 173.5(3) . . . . ? O41 Mn1 O51 C91 150.9(3) . . . . ? C101 O11 C11 C21 -174.8(4) . . . . ? Mn1 O11 C11 C21 -44.2(5) . . . . ? C31 O21 C21 C11 164.1(6) . . . . ? Mn1 O21 C21 C11 -27.6(6) . . . . ? O11 C11 C21 O21 45.9(6) . . . . ? C21 O21 C31 C41 167.3(6) . . . . ? Mn1 O21 C31 C41 -0.9(9) . . . . ? C51 O31 C41 C31 -164.7(6) . . . . ? Mn1 O31 C41 C31 -22.6(7) . . . . ? O21 C31 C41 O31 15.4(10) . . . . ? C41 O31 C51 C61 -179.1(4) . . . . ? Mn1 O31 C51 C61 38.5(5) . . . . ? C71 O41 C61 C51 -179.9(4) . . . . ? Mn1 O41 C61 C51 46.1(5) . . . . ? O31 C51 C61 O41 -54.3(5) . . . . ? C61 O41 C71 C81 -172.3(4) . . . . ? Mn1 O41 C71 C81 -38.9(5) . . . . ? C91 O51 C81 C71 -175.8(4) . . . . ? Mn1 O51 C81 C71 -47.9(4) . . . . ? O41 C71 C81 O51 56.4(5) . . . . ? C81 O51 C91 C101 172.7(4) . . . . ? Mn1 O51 C91 C101 44.3(4) . . . . ? C11 O11 C101 C91 176.4(4) . . . . ? Mn1 O11 C101 C91 45.0(4) . . . . ? O51 C91 C101 O11 -59.1(5) . . . . ? O72 Mn2 O12 C12 116.4(3) . . . . ? O62 Mn2 O12 C12 -67.9(3) . . . . ? O22 Mn2 O12 C12 21.2(3) . . . . ? O42 Mn2 O12 C12 -171.9(3) . . . . ? O32 Mn2 O12 C12 22.9(4) . . . . ? O52 Mn2 O12 C12 -149.9(3) . . . . ? O72 Mn2 O12 C102 -110.2(3) . . . . ? O62 Mn2 O12 C102 65.4(3) . . . . ? O22 Mn2 O12 C102 154.5(3) . . . . ? O42 Mn2 O12 C102 -38.6(4) . . . . ? O32 Mn2 O12 C102 156.2(3) . . . . ? O52 Mn2 O12 C102 -16.6(3) . . . . ? O72 Mn2 O22 C32 82.9(5) . . . . ? O62 Mn2 O22 C32 -104.4(5) . . . . ? O42 Mn2 O22 C32 -1.9(6) . . . . ? O32 Mn2 O22 C32 -13.4(4) . . . . ? O12 Mn2 O22 C32 165.5(5) . . . . ? O52 Mn2 O22 C32 -179.5(4) . . . . ? O72 Mn2 O22 C22 -76.3(4) . . . . ? O62 Mn2 O22 C22 96.3(4) . . . . ? O42 Mn2 O22 C22 -161.2(3) . . . . ? O32 Mn2 O22 C22 -172.6(4) . . . . ? O12 Mn2 O22 C22 6.3(4) . . . . ? O52 Mn2 O22 C22 21.2(5) . . . . ? O72 Mn2 O32 C42 -78.0(5) . . . . ? O62 Mn2 O32 C42 101.7(5) . . . . ? O22 Mn2 O32 C42 12.9(4) . . . . ? O42 Mn2 O32 C42 -159.8(5) . . . . ? O12 Mn2 O32 C42 11.2(6) . . . . ? O52 Mn2 O32 C42 179.8(4) . . . . ? O72 Mn2 O32 C52 72.4(4) . . . . ? O62 Mn2 O32 C52 -107.9(4) . . . . ? O22 Mn2 O32 C52 163.3(4) . . . . ? O42 Mn2 O32 C52 -9.4(3) . . . . ? O12 Mn2 O32 C52 161.6(3) . . . . ? O52 Mn2 O32 C52 -29.7(5) . . . . ? O72 Mn2 O42 C62 -118.5(3) . . . . ? O62 Mn2 O42 C62 68.7(3) . . . . ? O22 Mn2 O42 C62 -30.8(4) . . . . ? O32 Mn2 O42 C62 -19.3(3) . . . . ? O12 Mn2 O42 C62 169.9(3) . . . . ? O52 Mn2 O42 C62 147.8(3) . . . . ? O72 Mn2 O42 C72 103.9(3) . . . . ? O62 Mn2 O42 C72 -68.9(3) . . . . ? O22 Mn2 O42 C72 -168.4(3) . . . . ? O32 Mn2 O42 C72 -156.9(3) . . . . ? O12 Mn2 O42 C72 32.3(4) . . . . ? O52 Mn2 O42 C72 10.2(3) . . . . ? O72 Mn2 O52 C82 -62.2(3) . . . . ? O62 Mn2 O52 C82 122.7(3) . . . . ? O22 Mn2 O52 C82 -160.2(3) . . . . ? O42 Mn2 O52 C82 21.4(3) . . . . ? O32 Mn2 O52 C82 41.6(4) . . . . ? O12 Mn2 O52 C82 -145.4(3) . . . . ? O72 Mn2 O52 C92 67.0(3) . . . . ? O62 Mn2 O52 C92 -108.1(3) . . . . ? O22 Mn2 O52 C92 -30.9(4) . . . . ? O42 Mn2 O52 C92 150.6(3) . . . . ? O32 Mn2 O52 C92 170.8(3) . . . . ? O12 Mn2 O52 C92 -16.2(3) . . . . ? C102 O12 C12 C22 -175.0(4) . . . . ? Mn2 O12 C12 C22 -44.4(5) . . . . ? C32 O22 C22 C12 171.3(5) . . . . ? Mn2 O22 C22 C12 -30.8(5) . . . . ? O12 C12 C22 O22 48.1(6) . . . . ? C22 O22 C32 C42 171.0(7) . . . . ? Mn2 O22 C32 C42 12.8(9) . . . . ? O22 C32 C42 O32 -1.0(11) . . . . ? C52 O32 C42 C32 -160.3(6) . . . . ? Mn2 O32 C42 C32 -11.1(9) . . . . ? C42 O32 C52 C62 -176.7(5) . . . . ? Mn2 O32 C52 C62 34.0(5) . . . . ? C72 O42 C62 C52 -178.8(4) . . . . ? Mn2 O42 C62 C52 43.6(5) . . . . ? O32 C52 C62 O42 -49.5(6) . . . . ? C62 O42 C72 C82 -174.9(4) . . . . ? Mn2 O42 C72 C82 -37.8(5) . . . . ? C92 O52 C82 C72 -174.7(4) . . . . ? Mn2 O52 C82 C72 -47.2(4) . . . . ? O42 C72 C82 O52 54.9(5) . . . . ? C82 O52 C92 C102 172.7(4) . . . . ? Mn2 O52 C92 C102 44.7(4) . . . . ? C12 O12 C102 C92 177.1(4) . . . . ? Mn2 O12 C102 C92 45.6(4) . . . . ? O52 C92 C102 O12 -60.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.254 _refine_diff_density_min -0.285 _refine_diff_density_rms 0.052 data_k05062 _audit_creation_method SHELXL-97 _chemical_name_common 'diaqua(15-crown-5)iron(II) nitrate' _chemical_formula_moiety '(C10 H24 O7 Fe 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Fe N2 O13' _chemical_formula_weight 436.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'B 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 'x+1/2, y, z+1/2' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 14.521(1) _cell_length_b 14.229(1) _cell_length_c 68.443(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.26(1) _cell_angle_gamma 90.00 _cell_volume 14057.3(15) _cell_formula_units_Z 32 _cell_measurement_temperature 90.0(2) _cell_measurement_reflns_used 16547 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7296 _exptl_absorpt_coefficient_mu 0.929 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7076 _exptl_absorpt_correction_T_max 0.9047 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90.0(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_standards_decay_% <1? _diffrn_reflns_number 31488 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0661 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -88 _diffrn_reflns_limit_l_max 88 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 27.43 _reflns_number_total 31488 _reflns_number_gt 14989 _reflns_threshold_expression >2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997)' _computing_cell_refinement 'DENZO-SMN (Nonius, 1997)' _computing_data_reduction 'DENZO-SMN (Nonius, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL (Bruker, 1995)' _computing_publication_material 'SHELX-97 and local procedures' _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^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none # _refine_ls_abs_structure_details # 'Flack H D (1983), Acta Cryst. A39, 876-881' # _refine_ls_abs_structure_Flack 10(10) # The Flack parameter is not physically meaningful # The structure was refined as a 50:50 inversion twin _refine_ls_number_reflns 31488 _refine_ls_number_parameters 795 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1222 _refine_ls_R_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.1340 _refine_ls_wR_factor_gt 0.1075 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _refine_ls_shift/su_max 0.003 _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 O6_1 O 0.1779(3) 0.6757(4) 0.07917(6) 0.02019(16) Uani 1 1 d . . . H1W_1 H 0.1610 0.6874 0.0684 0.024 Uiso 1 1 d . . . H2W_1 H 0.1540 0.7198 0.0858 0.024 Uiso 1 1 d . . . O7_1 O 0.3074(3) 0.4341(4) 0.10159(6) 0.02058(16) Uani 1 1 d . . . H3W_1 H 0.3233 0.3972 0.0947 0.025 Uiso 1 1 d . . . H4W_1 H 0.3377 0.4413 0.1127 0.025 Uiso 1 1 d . . . Fe1_1 Fe 0.24282(7) 0.55428(8) 0.089819(12) 0.01237(5) Uani 1 1 d . . . O1_1 O 0.1209(3) 0.5229(4) 0.10628(6) 0.01507(15) Uani 1 1 d . . . O2_1 O 0.1560(3) 0.4494(4) 0.07209(6) 0.01562(15) Uani 1 1 d . . . O3_1 O 0.2975(3) 0.5466(4) 0.06040(6) 0.01588(16) Uani 1 1 d . . . O4_1 O 0.3809(3) 0.6247(3) 0.09328(6) 0.01733(16) Uani 1 1 d . . . O5_1 O 0.2626(3) 0.6243(4) 0.11842(6) 0.02081(17) Uani 1 1 d . . . C1_1 C 0.0729(5) 0.4382(6) 0.09966(10) 0.0203(2) Uani 1 1 d . . . H11_1 H 0.0112 0.4355 0.1045 0.024 Uiso 1 1 calc R . . H12_1 H 0.1088 0.3821 0.1044 0.024 Uiso 1 1 calc R . . C2_1 C 0.0630(5) 0.4423(6) 0.07742(9) 0.0198(2) Uani 1 1 d . . . H21_1 H 0.0324 0.3848 0.0717 0.024 Uiso 1 1 calc R . . H22_1 H 0.0258 0.4976 0.0726 0.024 Uiso 1 1 calc R . . C3_1 C 0.1613(5) 0.4597(6) 0.05117(8) 0.0180(2) Uani 1 1 d . . . H31_1 H 0.1289 0.5173 0.0461 0.022 Uiso 1 1 calc R . . H32_1 H 0.1333 0.4048 0.0439 0.022 Uiso 1 1 calc R . . C4_1 C 0.2630(5) 0.4658(6) 0.04919(9) 0.0173(2) Uani 1 1 d . . . H41_1 H 0.2950 0.4081 0.0544 0.021 Uiso 1 1 calc R . . H42_1 H 0.2733 0.4732 0.0352 0.021 Uiso 1 1 calc R . . C5_1 C 0.3966(4) 0.5552(6) 0.06240(9) 0.0204(2) Uani 1 1 d . . . H51_1 H 0.4195 0.5625 0.0494 0.024 Uiso 1 1 calc R . . H52_1 H 0.4261 0.4991 0.0690 0.024 Uiso 1 1 calc R . . C6_1 C 0.4174(5) 0.6430(6) 0.07497(9) 0.0230(2) Uani 1 1 d . . . H61_1 H 0.4849 0.6545 0.0772 0.028 Uiso 1 1 calc R . . H62_1 H 0.3871 0.6988 0.0684 0.028 Uiso 1 1 calc R . . C7_1 C 0.3830(5) 0.7065(5) 0.10599(9) 0.0197(2) Uani 1 1 d . . . H71_1 H 0.3451 0.7577 0.0995 0.024 Uiso 1 1 calc R . . H72_1 H 0.4473 0.7294 0.1090 0.024 Uiso 1 1 calc R . . C8_1 C 0.3441(5) 0.6765(6) 0.12464(10) 0.0196(2) Uani 1 1 d . . . H81_1 H 0.3894 0.6371 0.1328 0.024 Uiso 1 1 calc R . . H82_1 H 0.3290 0.7321 0.1324 0.024 Uiso 1 1 calc R . . C9_1 C 0.1965(5) 0.6145(6) 0.13197(10) 0.0160(2) Uani 1 1 d . . . H91_1 H 0.1518 0.6672 0.1306 0.019 Uiso 1 1 calc R . . H92_1 H 0.2276 0.6145 0.1456 0.019 Uiso 1 1 calc R . . C10_1 C 0.1468(5) 0.5214(6) 0.12750(9) 0.0182(2) Uani 1 1 d . . . H101_1 H 0.1884 0.4678 0.1313 0.022 Uiso 1 1 calc R . . H102_1 H 0.0913 0.5166 0.1346 0.022 Uiso 1 1 calc R . . O6_2 O 0.3226(3) 0.4306(4) 0.23280(6) 0.02019(16) Uani 1 1 d . . . H1W_2 H 0.3257 0.3860 0.2259 0.024 Uiso 1 1 d . . . H2W_2 H 0.3521 0.4294 0.2420 0.024 Uiso 1 1 d . . . O7_2 O 0.1880(3) 0.6685(4) 0.20988(6) 0.02058(16) Uani 1 1 d . . . H3W_2 H 0.1829 0.7160 0.2154 0.025 Uiso 1 1 d . . . H4W_2 H 0.1565 0.6746 0.1983 0.025 Uiso 1 1 d . . . Fe2_2 Fe 0.25605(7) 0.55137(7) 0.221928(12) 0.01237(5) Uani 1 1 d . . . O1_2 O 0.3767(3) 0.5851(4) 0.20507(6) 0.01507(15) Uani 1 1 d . . . O2_2 O 0.3409(3) 0.6571(4) 0.23922(6) 0.01562(15) Uani 1 1 d . . . O3_2 O 0.2021(3) 0.5582(4) 0.25146(6) 0.01588(16) Uani 1 1 d . . . O4_2 O 0.1204(3) 0.4754(3) 0.21892(6) 0.01733(16) Uani 1 1 d . . . O5_2 O 0.2350(3) 0.4826(4) 0.19324(6) 0.02081(17) Uani 1 1 d . . . C1_2 C 0.4240(5) 0.6701(6) 0.21177(9) 0.0203(2) Uani 1 1 d . . . H11_2 H 0.3876 0.7259 0.2070 0.024 Uiso 1 1 calc R . . H12_2 H 0.4856 0.6733 0.2069 0.024 Uiso 1 1 calc R . . C2_2 C 0.4344(4) 0.6670(6) 0.23386(9) 0.0198(2) Uani 1 1 d . . . H21_2 H 0.4732 0.6130 0.2388 0.024 Uiso 1 1 calc R . . H22_2 H 0.4632 0.7256 0.2394 0.024 Uiso 1 1 calc R . . C3_2 C 0.3357(5) 0.6490(6) 0.26001(8) 0.0180(2) Uani 1 1 d . . . H31_2 H 0.3628 0.7052 0.2670 0.022 Uiso 1 1 calc R . . H32_2 H 0.3697 0.5926 0.2653 0.022 Uiso 1 1 calc R . . C4_2 C 0.2337(5) 0.6409(5) 0.26243(9) 0.0173(2) Uani 1 1 d . . . H41_2 H 0.2244 0.6338 0.2765 0.021 Uiso 1 1 calc R . . H42_2 H 0.1997 0.6973 0.2571 0.021 Uiso 1 1 calc R . . C5_2 C 0.1016(4) 0.5435(6) 0.24949(9) 0.0204(2) Uani 1 1 d . . . H51_2 H 0.0692 0.5980 0.2429 0.024 Uiso 1 1 calc R . . H52_2 H 0.0796 0.5353 0.2626 0.024 Uiso 1 1 calc R . . C6_2 C 0.0838(5) 0.4576(6) 0.23755(9) 0.0230(2) Uani 1 1 d . . . H61_2 H 0.1154 0.4029 0.2443 0.028 Uiso 1 1 calc R . . H62_2 H 0.0166 0.4445 0.2354 0.028 Uiso 1 1 calc R . . C7_2 C 0.1223(5) 0.3940(5) 0.20652(9) 0.0197(2) Uani 1 1 d . . . H71_2 H 0.0597 0.3661 0.2040 0.024 Uiso 1 1 calc R . . H72_2 H 0.1651 0.3461 0.2129 0.024 Uiso 1 1 calc R . . C8_2 C 0.1553(5) 0.4267(6) 0.18753(10) 0.0196(2) Uani 1 1 d . . . H81_2 H 0.1715 0.3724 0.1795 0.024 Uiso 1 1 calc R . . H82_2 H 0.1069 0.4643 0.1798 0.024 Uiso 1 1 calc R . . C9_2 C 0.3045(5) 0.4895(5) 0.17992(10) 0.0160(2) Uani 1 1 d . . . H91_2 H 0.2759 0.4869 0.1661 0.019 Uiso 1 1 calc R . . H92_2 H 0.3498 0.4376 0.1821 0.019 Uiso 1 1 calc R . . C10_2 C 0.3510(5) 0.5830(6) 0.18423(9) 0.0182(2) Uani 1 1 d . . . H101_2 H 0.4064 0.5890 0.1771 0.022 Uiso 1 1 calc R . . H102_2 H 0.3079 0.6351 0.1802 0.022 Uiso 1 1 calc R . . O6_3 O 0.1926(3) 0.6764(4) 0.33189(6) 0.02019(16) Uani 1 1 d . . . H1W_3 H 0.1692 0.7173 0.3388 0.024 Uiso 1 1 d . . . H2W_3 H 0.1624 0.6800 0.3216 0.024 Uiso 1 1 d . . . O7_3 O 0.3071(3) 0.4288(4) 0.35462(6) 0.02058(16) Uani 1 1 d . . . H3W_3 H 0.3196 0.3894 0.3480 0.025 Uiso 1 1 d . . . H4W_3 H 0.3400 0.4320 0.3646 0.025 Uiso 1 1 d . . . Fe3_3 Fe 0.24856(11) 0.55117(11) 0.342503(18) 0.01237(5) Uani 0.866(2) 1 d P A 1 O1_3 O 0.1214(3) 0.5287(3) 0.35788(5) 0.01507(15) Uani 0.866(2) 1 d P A 1 O2_3 O 0.1594(3) 0.4463(3) 0.32447(6) 0.01562(15) Uani 0.866(2) 1 d P A 1 O3_3 O 0.3045(3) 0.5395(3) 0.31336(5) 0.01588(16) Uani 0.866(2) 1 d P A 1 O4_3 O 0.3888(3) 0.6186(3) 0.34628(6) 0.01733(16) Uani 0.866(2) 1 d P A 1 O5_3 O 0.2721(3) 0.6148(3) 0.37172(5) 0.02081(17) Uani 0.866(2) 1 d P A 1 C1_3 C 0.0707(5) 0.4450(5) 0.35118(9) 0.0203(2) Uani 0.866(2) 1 d P A 1 H11_3 H 0.0078 0.4459 0.3555 0.024 Uiso 0.866(2) 1 calc PR A 1 H12_3 H 0.1034 0.3881 0.3566 0.024 Uiso 0.866(2) 1 calc PR A 1 C2_3 C 0.0655(4) 0.4454(5) 0.32916(8) 0.0198(2) Uani 0.866(2) 1 d P A 1 H21_3 H 0.0327 0.3888 0.3236 0.024 Uiso 0.866(2) 1 calc PR A 1 H22_3 H 0.0319 0.5018 0.3237 0.024 Uiso 0.866(2) 1 calc PR A 1 C3_3 C 0.1680(4) 0.4527(5) 0.30371(8) 0.0180(2) Uani 0.866(2) 1 d P A 1 H31_3 H 0.1362 0.5095 0.2980 0.022 Uiso 0.866(2) 1 calc PR A 1 H32_3 H 0.1407 0.3967 0.2967 0.022 Uiso 0.866(2) 1 calc PR A 1 C4_3 C 0.2707(4) 0.4581(5) 0.30200(9) 0.0173(2) Uani 0.866(2) 1 d P A 1 H41_3 H 0.3022 0.4003 0.3073 0.021 Uiso 0.866(2) 1 calc PR A 1 H42_3 H 0.2821 0.4653 0.2881 0.021 Uiso 0.866(2) 1 calc PR A 1 C5_3 C 0.4041(4) 0.5473(5) 0.31562(8) 0.0204(2) Uani 0.866(2) 1 d P A 1 H51_3 H 0.4276 0.5534 0.3026 0.024 Uiso 0.866(2) 1 calc PR A 1 H52_3 H 0.4326 0.4912 0.3223 0.024 Uiso 0.866(2) 1 calc PR A 1 C6_3 C 0.4265(5) 0.6345(5) 0.32785(9) 0.0230(2) Uani 0.866(2) 1 d P A 1 H61_3 H 0.4943 0.6442 0.3301 0.028 Uiso 0.866(2) 1 calc PR A 1 H62_3 H 0.3978 0.6906 0.3211 0.028 Uiso 0.866(2) 1 calc PR A 1 C7_3 C 0.3911(5) 0.6997(4) 0.35879(8) 0.0197(2) Uani 0.866(2) 1 d P A 1 H71_3 H 0.3531 0.7508 0.3522 0.024 Uiso 0.866(2) 1 calc PR A 1 H72_3 H 0.4555 0.7227 0.3617 0.024 Uiso 0.866(2) 1 calc PR A 1 C8_3 C 0.3528(4) 0.6709(5) 0.37767(8) 0.0196(2) Uani 0.866(2) 1 d P A 1 H81_3 H 0.3992 0.6339 0.3861 0.024 Uiso 0.866(2) 1 calc PR A 1 H82_3 H 0.3359 0.7270 0.3851 0.024 Uiso 0.866(2) 1 calc PR A 1 C9_3 C 0.1987(4) 0.6192(5) 0.38367(9) 0.0160(2) Uani 0.866(2) 1 d P A 1 H91_3 H 0.1609 0.6764 0.3807 0.019 Uiso 0.866(2) 1 calc PR A 1 H92_3 H 0.2231 0.6203 0.3977 0.019 Uiso 0.866(2) 1 calc PR A 1 C10_3 C 0.1415(5) 0.5324(5) 0.37898(8) 0.0182(2) Uani 0.866(2) 1 d P A 1 H101_3 H 0.1763 0.4757 0.3838 0.022 Uiso 0.866(2) 1 calc PR A 1 H102_3 H 0.0833 0.5355 0.3853 0.022 Uiso 0.866(2) 1 calc PR A 1 Fe9_9 Fe 0.2525(4) 0.5568(4) 0.34503(7) 0.01237(5) Uani 0.134(2) 1 d PG A 2 O1_9 O 0.3772(5) 0.5815(8) 0.33048(13) 0.01507(15) Uani 0.134(2) 1 d PG A 2 O2_9 O 0.3435(6) 0.6510(7) 0.36306(12) 0.01562(15) Uani 0.134(2) 1 d PG A 2 O3_9 O 0.1960(7) 0.5722(8) 0.37260(10) 0.01588(16) Uani 0.134(2) 1 d PG A 2 O4_9 O 0.1136(5) 0.4901(8) 0.34178(13) 0.01733(16) Uani 0.134(2) 1 d PG A 2 O5_9 O 0.2307(7) 0.4915(7) 0.31793(10) 0.02081(17) Uani 0.134(2) 1 d PG A 2 C1_9 C 0.4292(7) 0.6622(9) 0.33723(17) 0.0203(2) Uani 0.134(2) 1 d PG A 2 H1A_9 H 0.3983 0.7196 0.3323 0.024 Uiso 0.134(2) 1 d PG A 2 H1B_9 H 0.4899 0.6603 0.3330 0.024 Uiso 0.134(2) 1 d PG A 2 C2_9 C 0.4369(6) 0.6602(10) 0.35825(17) 0.0198(2) Uani 0.134(2) 1 d PG A 2 H2A_9 H 0.4743 0.6070 0.3633 0.024 Uiso 0.134(2) 1 d PG A 2 H2B_9 H 0.4651 0.7180 0.3636 0.024 Uiso 0.134(2) 1 d PG A 2 C3_9 C 0.3334(8) 0.6507(10) 0.38313(11) 0.0180(2) Uani 0.134(2) 1 d PG A 2 H3A_9 H 0.3615 0.7066 0.3894 0.022 Uiso 0.134(2) 1 d PG A 2 H3B_9 H 0.3622 0.5950 0.3893 0.022 Uiso 0.134(2) 1 d PG A 2 C4_9 C 0.2322(9) 0.6499(9) 0.38414(13) 0.0173(2) Uani 0.134(2) 1 d PG A 2 H4A_9 H 0.2197 0.6417 0.3973 0.021 Uiso 0.134(2) 1 d PG A 2 H4B_9 H 0.2046 0.7088 0.3792 0.021 Uiso 0.134(2) 1 d PG A 2 C5_9 C 0.1008(7) 0.5618(10) 0.37158(15) 0.0204(2) Uani 0.134(2) 1 d PG A 2 H5A_9 H 0.0697 0.6174 0.3659 0.024 Uiso 0.134(2) 1 d PG A 2 H5B_9 H 0.0827 0.5527 0.3843 0.024 Uiso 0.134(2) 1 d PG A 2 C6_9 C 0.0760(7) 0.4749(10) 0.35914(17) 0.0230(2) Uani 0.134(2) 1 d PG A 2 H6A_9 H 0.1020 0.4183 0.3655 0.028 Uiso 0.134(2) 1 d PG A 2 H6B_9 H 0.0096 0.4675 0.3567 0.028 Uiso 0.134(2) 1 d PG A 2 C7_9 C 0.1083(8) 0.4121(9) 0.32861(17) 0.0197(2) Uani 0.134(2) 1 d PG A 2 H7A_9 H 0.0444 0.3935 0.3252 0.024 Uiso 0.134(2) 1 d PG A 2 H7B_9 H 0.1419 0.3584 0.3345 0.024 Uiso 0.134(2) 1 d PG A 2 C8_9 C 0.1477(8) 0.4411(10) 0.31166(14) 0.0196(2) Uani 0.134(2) 1 d PG A 2 H8A_9 H 0.1611 0.3862 0.3042 0.024 Uiso 0.134(2) 1 d PG A 2 H8B_9 H 0.1050 0.4815 0.3037 0.024 Uiso 0.134(2) 1 d PG A 2 C9_9 C 0.3012(9) 0.4913(10) 0.30557(12) 0.0160(2) Uani 0.134(2) 1 d PG A 2 H9A_9 H 0.2741 0.4907 0.2922 0.019 Uiso 0.134(2) 1 d PG A 2 H9B_9 H 0.3399 0.4358 0.3079 0.019 Uiso 0.134(2) 1 d PG A 2 C10_9 C 0.3573(8) 0.5794(10) 0.30978(12) 0.0182(2) Uani 0.134(2) 1 d PG A 2 H10A_9 H 0.4138 0.5767 0.3038 0.022 Uiso 0.134(2) 1 d PG A 2 H10B_9 H 0.3226 0.6349 0.3051 0.022 Uiso 0.134(2) 1 d PG A 2 O6_4 O 0.1751(3) 0.6742(4) 0.45526(6) 0.02019(16) Uani 1 1 d . . . H1W_4 H 0.1534 0.7164 0.4615 0.024 Uiso 1 1 d . . . H2W_4 H 0.1647 0.6788 0.4442 0.024 Uiso 1 1 d . . . O7_4 O 0.3169(3) 0.4415(4) 0.47855(6) 0.02058(16) Uani 1 1 d . . . H3W_4 H 0.3385 0.4024 0.4718 0.025 Uiso 1 1 d . . . H4W_4 H 0.3447 0.4489 0.4887 0.025 Uiso 1 1 d . . . Fe4_4 Fe 0.24571(7) 0.55659(8) 0.466582(13) 0.01237(5) Uani 1 1 d . . . O1_4 O 0.1243(3) 0.5228(3) 0.48310(6) 0.01507(15) Uani 1 1 d . . . O2_4 O 0.1628(3) 0.4490(3) 0.44942(6) 0.01562(15) Uani 1 1 d . . . O3_4 O 0.2981(3) 0.5514(4) 0.43707(5) 0.01588(16) Uani 1 1 d . . . O4_4 O 0.3796(3) 0.6362(3) 0.46916(6) 0.01733(16) Uani 1 1 d . . . O5_4 O 0.2669(3) 0.6240(3) 0.49543(6) 0.02081(17) Uani 1 1 d . . . C1_4 C 0.0795(5) 0.4358(5) 0.47682(9) 0.0203(2) Uani 1 1 d . . . H11_4 H 0.0177 0.4312 0.4816 0.024 Uiso 1 1 calc R . . H12_4 H 0.1174 0.3813 0.4818 0.024 Uiso 1 1 calc R . . C2_4 C 0.0706(4) 0.4395(6) 0.45452(9) 0.0198(2) Uani 1 1 d . . . H21_4 H 0.0417 0.3811 0.4488 0.024 Uiso 1 1 calc R . . H22_4 H 0.0321 0.4937 0.4496 0.024 Uiso 1 1 calc R . . C3_4 C 0.1681(4) 0.4549(6) 0.42852(8) 0.0180(2) Uani 1 1 d . . . H31_4 H 0.1319 0.5091 0.4228 0.022 Uiso 1 1 calc R . . H32_4 H 0.1441 0.3968 0.4218 0.022 Uiso 1 1 calc R . . C4_4 C 0.2695(5) 0.4673(5) 0.42654(9) 0.0173(2) Uani 1 1 d . . . H41_4 H 0.3052 0.4126 0.4322 0.021 Uiso 1 1 calc R . . H42_4 H 0.2797 0.4733 0.4125 0.021 Uiso 1 1 calc R . . C5_4 C 0.3951(4) 0.5696(6) 0.43800(9) 0.0204(2) Uani 1 1 d . . . H51_4 H 0.4137 0.5807 0.4247 0.024 Uiso 1 1 calc R . . H52_4 H 0.4312 0.5161 0.4441 0.024 Uiso 1 1 calc R . . C6_4 C 0.4103(5) 0.6570(6) 0.45061(9) 0.0230(2) Uani 1 1 d . . . H61_4 H 0.4768 0.6741 0.4523 0.028 Uiso 1 1 calc R . . H62_4 H 0.3746 0.7104 0.4444 0.028 Uiso 1 1 calc R . . C7_4 C 0.3773(5) 0.7179(5) 0.48175(9) 0.0197(2) Uani 1 1 d . . . H71_4 H 0.3345 0.7659 0.4755 0.024 Uiso 1 1 calc R . . H72_4 H 0.4398 0.7460 0.4843 0.024 Uiso 1 1 calc R . . C8_4 C 0.3442(5) 0.6840(5) 0.50059(9) 0.0196(2) Uani 1 1 d . . . H81_4 H 0.3942 0.6492 0.5085 0.024 Uiso 1 1 calc R . . H82_4 H 0.3258 0.7380 0.5084 0.024 Uiso 1 1 calc R . . C9_4 C 0.1966(5) 0.6189(5) 0.50815(9) 0.0160(2) Uani 1 1 d . . . H91_4 H 0.1523 0.6715 0.5055 0.019 Uiso 1 1 calc R . . H92_4 H 0.2238 0.6225 0.5220 0.019 Uiso 1 1 calc R . . C10_4 C 0.1482(5) 0.5266(5) 0.50422(8) 0.0182(2) Uani 1 1 d . . . H101_4 H 0.1896 0.4738 0.5087 0.022 Uiso 1 1 calc R . . H102_4 H 0.0918 0.5232 0.5111 0.022 Uiso 1 1 calc R . . O6_5 O 0.3208(3) 0.4329(4) 0.60819(6) 0.02019(16) Uani 1 1 d . . . H1W_5 H 0.3400 0.4205 0.6178 0.024 Uiso 1 1 d . . . H2W_5 H 0.3153 0.3923 0.5994 0.024 Uiso 1 1 d . . . O7_5 O 0.1958(3) 0.6765(4) 0.58545(6) 0.02058(16) Uani 1 1 d . . . H3W_5 H 0.1868 0.7208 0.5909 0.025 Uiso 1 1 d . . . H4W_5 H 0.1623 0.6785 0.5739 0.025 Uiso 1 1 d . . . Fe5_5 Fe 0.25726(7) 0.55650(8) 0.597542(12) 0.01237(5) Uani 1 1 d . . . O1_5 O 0.3796(3) 0.5881(4) 0.58109(6) 0.01507(15) Uani 1 1 d . . . O2_5 O 0.3451(3) 0.6598(4) 0.61531(6) 0.01562(15) Uani 1 1 d . . . O3_5 O 0.2011(3) 0.5655(4) 0.62669(6) 0.01588(16) Uani 1 1 d . . . O4_5 O 0.1187(3) 0.4867(4) 0.59365(6) 0.01733(16) Uani 1 1 d . . . O5_5 O 0.2380(3) 0.4867(4) 0.56909(6) 0.02081(17) Uani 1 1 d . . . C1_5 C 0.4287(5) 0.6707(6) 0.58819(10) 0.0203(2) Uani 1 1 d . . . H11_5 H 0.3944 0.7278 0.5834 0.024 Uiso 1 1 calc R . . H12_5 H 0.4909 0.6723 0.5835 0.024 Uiso 1 1 calc R . . C2_5 C 0.4370(5) 0.6661(7) 0.60995(9) 0.0198(2) Uani 1 1 d . . . H21_5 H 0.4736 0.6104 0.6147 0.024 Uiso 1 1 calc R . . H22_5 H 0.4681 0.7231 0.6157 0.024 Uiso 1 1 calc R . . C3_5 C 0.3376(4) 0.6501(6) 0.63606(9) 0.0180(2) Uani 1 1 d . . . H31_5 H 0.3659 0.7048 0.6434 0.022 Uiso 1 1 calc R . . H32_5 H 0.3693 0.5923 0.6413 0.022 Uiso 1 1 calc R . . C4_5 C 0.2361(5) 0.6450(5) 0.63808(9) 0.0173(2) Uani 1 1 d . . . H41_5 H 0.2257 0.6368 0.6520 0.021 Uiso 1 1 calc R . . H42_5 H 0.2046 0.7033 0.6331 0.021 Uiso 1 1 calc R . . C5_5 C 0.1008(4) 0.5575(6) 0.62410(9) 0.0204(2) Uani 1 1 d . . . H51_5 H 0.0728 0.6139 0.6174 0.024 Uiso 1 1 calc R . . H52_5 H 0.0765 0.5511 0.6370 0.024 Uiso 1 1 calc R . . C6_5 C 0.0789(5) 0.4721(6) 0.61188(9) 0.0230(2) Uani 1 1 d . . . H61_5 H 0.1059 0.4155 0.6187 0.028 Uiso 1 1 calc R . . H62_5 H 0.0110 0.4634 0.6093 0.028 Uiso 1 1 calc R . . C7_5 C 0.1160(5) 0.4058(5) 0.58109(9) 0.0197(2) Uani 1 1 d . . . H71_5 H 0.0514 0.3840 0.5779 0.024 Uiso 1 1 calc R . . H72_5 H 0.1528 0.3539 0.5876 0.024 Uiso 1 1 calc R . . C8_5 C 0.1560(5) 0.4353(6) 0.56291(10) 0.0196(2) Uani 1 1 d . . . H81_5 H 0.1708 0.3795 0.5552 0.024 Uiso 1 1 calc R . . H82_5 H 0.1115 0.4751 0.5546 0.024 Uiso 1 1 calc R . . C9_5 C 0.3073(5) 0.4947(6) 0.55567(10) 0.0160(2) Uani 1 1 d . . . H91_5 H 0.2785 0.4937 0.5419 0.019 Uiso 1 1 calc R . . H92_5 H 0.3525 0.4425 0.5576 0.019 Uiso 1 1 calc R . . C10_5 C 0.3538(5) 0.5871(6) 0.56040(9) 0.0182(2) Uani 1 1 d . . . H101_5 H 0.4092 0.5936 0.5533 0.022 Uiso 1 1 calc R . . H102_5 H 0.3108 0.6395 0.5565 0.022 Uiso 1 1 calc R . . O6_6 O 0.1862(3) 0.6751(4) 0.70522(6) 0.02019(16) Uani 1 1 d . . . H1W_6 H 0.1543 0.6750 0.6944 0.024 Uiso 1 1 d . . . H2W_6 H 0.1477 0.7053 0.7122 0.024 Uiso 1 1 d . . . O7_6 O 0.3061(3) 0.4309(4) 0.72807(6) 0.02058(16) Uani 1 1 d . . . H3W_6 H 0.3413 0.4334 0.7385 0.025 Uiso 1 1 d . . . H4W_6 H 0.3216 0.3894 0.7216 0.025 Uiso 1 1 d . . . Fe6_6 Fe 0.24516(7) 0.55100(7) 0.716020(13) 0.01237(5) Uani 1 1 d . . . O1_6 O 0.1199(3) 0.5232(4) 0.73179(6) 0.01507(15) Uani 1 1 d . . . O2_6 O 0.1580(3) 0.4454(4) 0.69798(6) 0.01562(15) Uani 1 1 d . . . O3_6 O 0.3027(3) 0.5398(4) 0.68718(6) 0.01588(16) Uani 1 1 d . . . O4_6 O 0.3851(3) 0.6192(4) 0.72008(6) 0.01733(16) Uani 1 1 d . . . O5_6 O 0.2651(3) 0.6203(4) 0.74478(6) 0.02081(17) Uani 1 1 d . . . C1_6 C 0.0704(5) 0.4393(6) 0.72508(10) 0.0203(2) Uani 1 1 d . . . H11_6 H 0.0079 0.4387 0.7296 0.024 Uiso 1 1 calc R . . H12_6 H 0.1043 0.3826 0.7302 0.024 Uiso 1 1 calc R . . C2_6 C 0.0631(5) 0.4412(7) 0.70269(9) 0.0198(2) Uani 1 1 d . . . H21_6 H 0.0318 0.3839 0.6971 0.024 Uiso 1 1 calc R . . H22_6 H 0.0278 0.4970 0.6975 0.024 Uiso 1 1 calc R . . C3_6 C 0.1664(5) 0.4532(6) 0.67740(9) 0.0180(2) Uani 1 1 d . . . H31_6 H 0.1344 0.5104 0.6719 0.022 Uiso 1 1 calc R . . H32_6 H 0.1387 0.3978 0.6703 0.022 Uiso 1 1 calc R . . C4_6 C 0.2684(5) 0.4588(6) 0.67558(9) 0.0173(2) Uani 1 1 d . . . H41_6 H 0.3000 0.4007 0.6807 0.021 Uiso 1 1 calc R . . H42_6 H 0.2794 0.4670 0.6617 0.021 Uiso 1 1 calc R . . C5_6 C 0.4026(4) 0.5480(6) 0.68942(9) 0.0204(2) Uani 1 1 d . . . H51_6 H 0.4261 0.5551 0.6765 0.024 Uiso 1 1 calc R . . H52_6 H 0.4315 0.4917 0.6960 0.024 Uiso 1 1 calc R . . C6_6 C 0.4237(5) 0.6350(6) 0.70190(9) 0.0230(2) Uani 1 1 d . . . H61_6 H 0.4915 0.6449 0.7044 0.028 Uiso 1 1 calc R . . H62_6 H 0.3954 0.6912 0.6952 0.028 Uiso 1 1 calc R . . C7_6 C 0.3862(5) 0.7021(5) 0.73228(9) 0.0197(2) Uani 1 1 d . . . H71_6 H 0.3478 0.7524 0.7255 0.024 Uiso 1 1 calc R . . H72_6 H 0.4503 0.7258 0.7353 0.024 Uiso 1 1 calc R . . C8_6 C 0.3467(5) 0.6719(6) 0.75100(9) 0.0196(2) Uani 1 1 d . . . H81_6 H 0.3916 0.6322 0.7592 0.024 Uiso 1 1 calc R . . H82_6 H 0.3319 0.7275 0.7588 0.024 Uiso 1 1 calc R . . C9_6 C 0.1942(5) 0.6154(6) 0.75743(10) 0.0160(2) Uani 1 1 d . . . H91_6 H 0.1513 0.6693 0.7550 0.019 Uiso 1 1 calc R . . H92_6 H 0.2214 0.6171 0.7713 0.019 Uiso 1 1 calc R . . C10_6 C 0.1436(5) 0.5251(6) 0.75309(9) 0.0182(2) Uani 1 1 d . . . H101_6 H 0.1834 0.4709 0.7574 0.022 Uiso 1 1 calc R . . H102_6 H 0.0869 0.5227 0.7599 0.022 Uiso 1 1 calc R . . O6_7 O 0.3226(3) 0.4359(4) 0.85631(6) 0.02019(16) Uani 1 1 d . . . H1W_7 H 0.3309 0.3981 0.8484 0.024 Uiso 1 1 d . . . H2W_7 H 0.3475 0.4377 0.8658 0.024 Uiso 1 1 d . . . O7_7 O 0.1793(3) 0.6683(4) 0.83329(6) 0.02058(16) Uani 1 1 d . . . H3W_7 H 0.1613 0.7180 0.8375 0.025 Uiso 1 1 d . . . H4W_7 H 0.1710 0.6752 0.8215 0.025 Uiso 1 1 d . . . Fe7_7 Fe 0.25269(10) 0.55329(11) 0.845340(16) 0.01237(5) Uani 0.860(2) 1 d P B 1 O1_7 O 0.3752(3) 0.5873(3) 0.82897(6) 0.01507(15) Uani 0.860(2) 1 d P B 1 O2_7 O 0.3358(3) 0.6634(3) 0.86237(5) 0.01562(15) Uani 0.860(2) 1 d P B 1 O3_7 O 0.2013(3) 0.5586(3) 0.87527(5) 0.01588(16) Uani 0.860(2) 1 d P B 1 O4_7 O 0.1210(3) 0.4727(3) 0.84278(6) 0.01733(16) Uani 0.860(2) 1 d P B 1 O5_7 O 0.2293(3) 0.4913(3) 0.81605(5) 0.02081(17) Uani 0.860(2) 1 d P B 1 C1_7 C 0.4203(5) 0.6732(5) 0.83541(9) 0.0203(2) Uani 0.860(2) 1 d P B 1 H11_7 H 0.3832 0.7279 0.8302 0.024 Uiso 0.860(2) 1 calc PR B 1 H12_7 H 0.4822 0.6771 0.8307 0.024 Uiso 0.860(2) 1 calc PR B 1 C2_7 C 0.4291(4) 0.6729(5) 0.85746(8) 0.0198(2) Uani 0.860(2) 1 d P B 1 H21_7 H 0.4679 0.6196 0.8628 0.024 Uiso 0.860(2) 1 calc PR B 1 H22_7 H 0.4572 0.7322 0.8628 0.024 Uiso 0.860(2) 1 calc PR B 1 C3_7 C 0.3279(4) 0.6580(5) 0.88334(8) 0.0180(2) Uani 0.860(2) 1 d P B 1 H31_7 H 0.3504 0.7168 0.8900 0.022 Uiso 0.860(2) 1 calc PR B 1 H32_7 H 0.3650 0.6048 0.8893 0.022 Uiso 0.860(2) 1 calc PR B 1 C4_7 C 0.2270(4) 0.6435(5) 0.88540(9) 0.0173(2) Uani 0.860(2) 1 d P B 1 H41_7 H 0.2169 0.6382 0.8994 0.021 Uiso 0.860(2) 1 calc PR B 1 H42_7 H 0.1899 0.6968 0.8795 0.021 Uiso 0.860(2) 1 calc PR B 1 C5_7 C 0.1048(4) 0.5354(5) 0.87403(9) 0.0204(2) Uani 0.860(2) 1 d P B 1 H51_7 H 0.0670 0.5878 0.8679 0.024 Uiso 0.860(2) 1 calc PR B 1 H52_7 H 0.0863 0.5240 0.8873 0.024 Uiso 0.860(2) 1 calc PR B 1 C6_7 C 0.0899(5) 0.4494(5) 0.86184(8) 0.0230(2) Uani 0.860(2) 1 d P B 1 H61_7 H 0.1263 0.3963 0.8680 0.028 Uiso 0.860(2) 1 calc PR B 1 H62_7 H 0.0235 0.4317 0.8603 0.028 Uiso 0.860(2) 1 calc PR B 1 C7_7 C 0.1248(5) 0.3918(4) 0.83010(8) 0.0197(2) Uani 0.860(2) 1 d P B 1 H71_7 H 0.0631 0.3616 0.8279 0.024 Uiso 0.860(2) 1 calc PR B 1 H72_7 H 0.1698 0.3453 0.8362 0.024 Uiso 0.860(2) 1 calc PR B 1 C8_7 C 0.1542(4) 0.4264(5) 0.81107(9) 0.0196(2) Uani 0.860(2) 1 d P B 1 H81_7 H 0.1750 0.3732 0.8033 0.024 Uiso 0.860(2) 1 calc PR B 1 H82_7 H 0.1020 0.4583 0.8032 0.024 Uiso 0.860(2) 1 calc PR B 1 C9_7 C 0.3051(4) 0.4908(5) 0.80375(9) 0.0160(2) Uani 0.860(2) 1 d P B 1 H91_7 H 0.2812 0.4857 0.7897 0.019 Uiso 0.860(2) 1 calc PR B 1 H92_7 H 0.3477 0.4377 0.8073 0.019 Uiso 0.860(2) 1 calc PR B 1 C10_7 C 0.3533(5) 0.5831(5) 0.80790(8) 0.0182(2) Uani 0.860(2) 1 d P B 1 H101_7 H 0.4105 0.5863 0.8013 0.022 Uiso 0.860(2) 1 calc PR B 1 H102_7 H 0.3123 0.6359 0.8032 0.022 Uiso 0.860(2) 1 calc PR B 1 Fe10_10 Fe 0.2472(4) 0.5585(4) 0.84202(7) 0.01237(5) Uani 0.140(2) 1 d PG B 2 O1_10 O 0.1305(5) 0.5194(7) 0.85834(12) 0.01507(15) Uani 0.140(2) 1 d PG B 2 O2_10 O 0.1633(6) 0.4559(6) 0.82479(11) 0.01562(15) Uani 0.140(2) 1 d PG B 2 O3_10 O 0.2978(6) 0.5521(7) 0.81397(9) 0.01588(16) Uani 0.140(2) 1 d PG B 2 O4_10 O 0.3790(5) 0.6387(7) 0.84445(13) 0.01733(16) Uani 0.140(2) 1 d PG B 2 O5_10 O 0.2682(6) 0.6236(7) 0.86944(9) 0.02081(17) Uani 0.140(2) 1 d PG B 2 C1_10 C 0.0848(7) 0.4319(8) 0.85148(15) 0.0203(2) Uani 0.140(2) 1 d PG B 2 H1A_10 H 0.0249 0.4266 0.8561 0.024 Uiso 0.140(2) 1 d PG B 2 H1B_10 H 0.1218 0.3775 0.8560 0.024 Uiso 0.140(2) 1 d PG B 2 C2_10 C 0.0742(6) 0.4372(9) 0.82965(15) 0.0198(2) Uani 0.140(2) 1 d PG B 2 H2A_10 H 0.0509 0.3779 0.8240 0.024 Uiso 0.140(2) 1 d PG B 2 H2B_10 H 0.0318 0.4875 0.8251 0.024 Uiso 0.140(2) 1 d PG B 2 C3_10 C 0.1669(8) 0.4584(9) 0.80475(10) 0.0180(2) Uani 0.140(2) 1 d PG B 2 H3A_10 H 0.1304 0.5106 0.7990 0.022 Uiso 0.140(2) 1 d PG B 2 H3B_10 H 0.1435 0.3999 0.7988 0.022 Uiso 0.140(2) 1 d PG B 2 C4_10 C 0.2672(9) 0.4714(9) 0.80231(11) 0.0173(2) Uani 0.140(2) 1 d PG B 2 H4A_10 H 0.3024 0.4156 0.8066 0.021 Uiso 0.140(2) 1 d PG B 2 H4B_10 H 0.2744 0.4830 0.7889 0.021 Uiso 0.140(2) 1 d PG B 2 C5_10 C 0.3954(7) 0.5732(10) 0.81450(15) 0.0204(2) Uani 0.140(2) 1 d PG B 2 H5A_10 H 0.4113 0.5843 0.8017 0.024 Uiso 0.140(2) 1 d PG B 2 H5B_10 H 0.4326 0.5214 0.8202 0.024 Uiso 0.140(2) 1 d PG B 2 C6_10 C 0.4101(7) 0.6598(9) 0.82638(15) 0.0230(2) Uani 0.140(2) 1 d PG B 2 H6A_10 H 0.4750 0.6767 0.8281 0.028 Uiso 0.140(2) 1 d PG B 2 H6B_10 H 0.3753 0.7122 0.8202 0.028 Uiso 0.140(2) 1 d PG B 2 C7_10 C 0.3800(8) 0.7179(7) 0.85676(16) 0.0197(2) Uani 0.140(2) 1 d PG B 2 H7A_10 H 0.3406 0.7676 0.8508 0.024 Uiso 0.140(2) 1 d PG B 2 H7B_10 H 0.4422 0.7425 0.8596 0.024 Uiso 0.140(2) 1 d PG B 2 C8_10 C 0.3442(8) 0.6833(9) 0.87508(13) 0.0196(2) Uani 0.140(2) 1 d PG B 2 H8A_10 H 0.3921 0.6488 0.8830 0.024 Uiso 0.140(2) 1 d PG B 2 H8B_10 H 0.3252 0.7365 0.8824 0.024 Uiso 0.140(2) 1 d PG B 2 C9_10 C 0.2035(8) 0.6157(9) 0.88273(11) 0.0160(2) Uani 0.140(2) 1 d PG B 2 H9A_10 H 0.1599 0.6677 0.8812 0.019 Uiso 0.140(2) 1 d PG B 2 H9B_10 H 0.2344 0.6164 0.8958 0.019 Uiso 0.140(2) 1 d PG B 2 C10_10 C 0.1553(8) 0.5238(9) 0.87849(11) 0.0182(2) Uani 0.140(2) 1 d PG B 2 H10A_10 H 0.1958 0.4715 0.8827 0.022 Uiso 0.140(2) 1 d PG B 2 H10B_10 H 0.1007 0.5202 0.8851 0.022 Uiso 0.140(2) 1 d PG B 2 O6_8 O 0.3108(3) 0.4333(4) 0.98144(6) 0.02019(16) Uani 1 1 d . . . H1W_8 H 0.3117 0.3910 0.9734 0.024 Uiso 1 1 d . . . H2W_8 H 0.3364 0.4175 0.9914 0.024 Uiso 1 1 d . . . O7_8 O 0.1950(3) 0.6791(4) 0.95812(6) 0.02058(16) Uani 1 1 d . . . H3W_8 H 0.1916 0.7244 0.9642 0.025 Uiso 1 1 d . . . H4W_8 H 0.1568 0.6735 0.9487 0.025 Uiso 1 1 d . . . Fe8_8 Fe 0.25248(7) 0.55833(8) 0.970495(14) 0.01237(5) Uani 1 1 d . . . O1_8 O 0.3782(3) 0.5825(3) 0.95512(6) 0.01507(15) Uani 1 1 d . . . O2_8 O 0.3417(3) 0.6609(4) 0.98847(6) 0.01562(15) Uani 1 1 d . . . O3_8 O 0.1957(3) 0.5699(4) 0.99927(5) 0.01588(16) Uani 1 1 d . . . O4_8 O 0.1121(3) 0.4904(3) 0.96658(6) 0.01733(16) Uani 1 1 d . . . O5_8 O 0.2309(3) 0.4914(3) 0.94185(6) 0.02081(17) Uani 1 1 d . . . C1_8 C 0.4284(5) 0.6664(6) 0.96190(9) 0.0203(2) Uani 1 1 d . . . H11_8 H 0.3951 0.7233 0.9567 0.024 Uiso 1 1 calc R . . H12_8 H 0.4911 0.6663 0.9575 0.024 Uiso 1 1 calc R . . C2_8 C 0.4346(4) 0.6647(6) 0.98375(9) 0.0198(2) Uani 1 1 d . . . H21_8 H 0.4698 0.6089 0.9890 0.024 Uiso 1 1 calc R . . H22_8 H 0.4660 0.7219 0.9894 0.024 Uiso 1 1 calc R . . C3_8 C 0.3317(5) 0.6546(6) 1.00929(9) 0.0180(2) Uani 1 1 d . . . H31_8 H 0.3588 0.7105 1.0163 0.022 Uiso 1 1 calc R . . H32_8 H 0.3630 0.5977 1.0151 0.022 Uiso 1 1 calc R . . C4_8 C 0.2298(5) 0.6496(5) 1.01055(9) 0.0173(2) Uani 1 1 d . . . H41_8 H 0.2172 0.6425 1.0244 0.021 Uiso 1 1 calc R . . H42_8 H 0.1991 0.7077 1.0052 0.021 Uiso 1 1 calc R . . C5_8 C 0.0962(4) 0.5621(6) 0.99701(9) 0.0204(2) Uani 1 1 d . . . H51_8 H 0.0677 0.6180 0.9902 0.024 Uiso 1 1 calc R . . H52_8 H 0.0726 0.5564 1.0100 0.024 Uiso 1 1 calc R . . C6_8 C 0.0746(5) 0.4758(6) 0.98508(9) 0.0230(2) Uani 1 1 d . . . H61_8 H 0.1033 0.4200 0.9919 0.028 Uiso 1 1 calc R . . H62_8 H 0.0068 0.4659 0.9829 0.028 Uiso 1 1 calc R . . C7_8 C 0.1107(5) 0.4082(5) 0.95429(9) 0.0197(2) Uani 1 1 d . . . H71_8 H 0.0464 0.3853 0.9511 0.024 Uiso 1 1 calc R . . H72_8 H 0.1482 0.3574 0.9611 0.024 Uiso 1 1 calc R . . C8_8 C 0.1507(5) 0.4367(6) 0.93585(9) 0.0196(2) Uani 1 1 d . . . H81_8 H 0.1675 0.3805 0.9285 0.024 Uiso 1 1 calc R . . H82_8 H 0.1052 0.4742 0.9273 0.024 Uiso 1 1 calc R . . C9_8 C 0.3048(5) 0.4903(5) 0.92953(9) 0.0160(2) Uani 1 1 d . . . H91_8 H 0.2800 0.4884 0.9155 0.019 Uiso 1 1 calc R . . H92_8 H 0.3454 0.4350 0.9325 0.019 Uiso 1 1 calc R . . C10_8 C 0.3575(5) 0.5804(5) 0.93430(8) 0.0182(2) Uani 1 1 d . . . H101_8 H 0.4153 0.5814 0.9278 0.022 Uiso 1 1 calc R . . H102_8 H 0.3193 0.6354 0.9297 0.022 Uiso 1 1 calc R . . N1_11 N 0.0711(4) 0.7433(5) 0.03399(9) 0.01717(19) Uani 1 1 d . . . O8_11 O 0.0447(4) 0.6707(4) 0.04139(7) 0.0316(2) Uani 1 1 d . . . O9_11 O 0.1414(3) 0.7855(4) 0.04278(7) 0.02472(18) Uani 1 1 d . . . O10_11 O 0.0339(3) 0.7770(4) 0.01853(7) 0.02503(18) Uani 1 1 d . . . N2_12 N 0.1012(4) 0.7306(4) 0.16440(8) 0.01635(19) Uani 1 1 d . . . O8_12 O 0.0882(3) 0.6579(4) 0.17360(6) 0.02368(17) Uani 1 1 d . . . O9_12 O 0.1793(3) 0.7721(4) 0.16772(6) 0.02468(18) Uani 1 1 d . . . O10_12 O 0.0422(4) 0.7647(4) 0.15203(7) 0.02553(18) Uani 1 1 d . . . N3_13 N 0.0815(5) 0.7375(5) 0.28726(9) 0.01717(19) Uani 1 1 d . . . O8_13 O 0.0708(4) 0.6667(4) 0.29752(7) 0.0316(2) Uani 1 1 d . . . O9_13 O 0.1441(3) 0.7962(4) 0.29323(7) 0.02472(18) Uani 1 1 d . . . O10_13 O 0.0325(4) 0.7514(4) 0.27162(7) 0.02503(18) Uani 1 1 d . . . N4_14 N 0.0768(5) 0.7408(5) 0.41003(8) 0.01717(19) Uani 1 1 d . . . O8_14 O 0.0492(3) 0.6660(4) 0.41630(6) 0.0316(2) Uani 1 1 d . . . O9_14 O 0.1515(3) 0.7750(4) 0.41897(7) 0.02472(18) Uani 1 1 d . . . O10_14 O 0.0375(3) 0.7835(4) 0.39621(6) 0.02503(18) Uani 1 1 d . . . N5_15 N 0.0998(4) 0.7351(4) 0.54033(8) 0.01635(19) Uani 1 1 d . . . O8_15 O 0.0939(4) 0.6611(4) 0.54950(7) 0.02368(17) Uani 1 1 d . . . O9_15 O 0.1705(3) 0.7877(4) 0.54375(7) 0.02468(18) Uani 1 1 d . . . O10_15 O 0.0391(4) 0.7596(4) 0.52703(6) 0.02553(18) Uani 1 1 d . . . N6_16 N 0.0738(5) 0.7408(5) 0.66079(8) 0.01717(19) Uani 1 1 d . . . O8_16 O 0.0618(3) 0.6680(4) 0.67043(6) 0.0316(2) Uani 1 1 d . . . O9_16 O 0.1385(3) 0.7960(4) 0.66816(7) 0.02472(18) Uani 1 1 d . . . O10_16 O 0.0299(3) 0.7591(3) 0.64518(6) 0.02503(18) Uani 1 1 d . . . N7_17 N 0.0940(4) 0.7341(4) 0.78784(8) 0.01635(19) Uani 1 1 d . . . O8_17 O 0.0757(3) 0.6616(3) 0.79687(5) 0.02368(17) Uani 1 1 d . . . O9_17 O 0.1727(3) 0.7724(4) 0.79287(6) 0.02468(18) Uani 1 1 d . . . O10_17 O 0.0411(3) 0.7703(3) 0.77479(6) 0.02553(18) Uani 1 1 d . . . N8_18 N 0.0896(5) 0.7369(5) 0.91344(9) 0.01635(19) Uani 1 1 d . . . O8_18 O 0.0843(3) 0.6651(4) 0.92325(7) 0.02368(17) Uani 1 1 d . . . O9_18 O 0.1561(3) 0.7954(4) 0.91799(7) 0.02468(18) Uani 1 1 d . . . O10_18 O 0.0353(4) 0.7535(4) 0.89848(6) 0.02553(18) Uani 1 1 d . . . N9_19 N 0.3977(4) 0.3717(4) 0.14752(8) 0.01635(19) Uani 1 1 d . . . O8_19 O 0.4063(3) 0.4493(4) 0.13816(6) 0.02368(17) Uani 1 1 d . . . O9_19 O 0.3244(3) 0.3261(4) 0.14354(6) 0.02468(18) Uani 1 1 d . . . O10_19 O 0.4597(4) 0.3464(4) 0.16013(7) 0.02553(18) Uani 1 1 d . . . N10_20 N 0.4258(4) 0.3636(5) 0.27811(9) 0.01717(19) Uani 1 1 d . . . O8_20 O 0.4575(3) 0.4389(4) 0.27190(7) 0.0316(2) Uani 1 1 d . . . O9_20 O 0.3550(4) 0.3266(4) 0.26896(7) 0.02472(18) Uani 1 1 d . . . O10_20 O 0.4641(3) 0.3281(4) 0.29357(6) 0.02503(18) Uani 1 1 d . . . N11_21 N 0.4142(5) 0.3686(5) 0.39985(9) 0.01635(19) Uani 1 1 d . . . O8_21 O 0.4235(3) 0.4423(4) 0.38945(6) 0.02368(17) Uani 1 1 d . . . O9_21 O 0.3497(3) 0.3139(4) 0.39435(7) 0.02468(18) Uani 1 1 d . . . O10_21 O 0.4664(4) 0.3552(4) 0.41487(7) 0.02553(18) Uani 1 1 d . . . N12_22 N 0.4000(4) 0.3740(5) 0.52394(8) 0.01635(19) Uani 1 1 d . . . O8_22 O 0.4192(3) 0.4506(4) 0.51549(6) 0.02368(17) Uani 1 1 d . . . O9_22 O 0.3222(3) 0.3386(4) 0.51998(7) 0.02468(18) Uani 1 1 d . . . O10_22 O 0.4589(4) 0.3394(4) 0.53658(7) 0.02553(18) Uani 1 1 d . . . N13_23 N 0.4283(4) 0.3654(5) 0.65304(8) 0.01717(19) Uani 1 1 d . . . O8_23 O 0.4553(3) 0.4398(4) 0.64550(6) 0.0316(2) Uani 1 1 d . . . O9_23 O 0.3605(3) 0.3222(4) 0.64465(7) 0.02472(18) Uani 1 1 d . . . O10_23 O 0.4686(3) 0.3344(3) 0.66882(6) 0.02503(18) Uani 1 1 d . . . N14_24 N 0.4039(4) 0.3687(4) 0.77355(8) 0.01635(19) Uani 1 1 d . . . O8_24 O 0.4113(3) 0.4451(4) 0.76367(6) 0.02368(17) Uani 1 1 d . . . O9_24 O 0.3336(3) 0.3193(4) 0.76909(7) 0.02468(18) Uani 1 1 d . . . O10_24 O 0.4649(4) 0.3474(4) 0.78653(6) 0.02553(18) Uani 1 1 d . . . N15_25 N 0.4180(4) 0.3696(5) 0.90141(8) 0.01717(19) Uani 1 1 d . . . O8_25 O 0.4489(3) 0.4472(3) 0.89603(5) 0.0316(2) Uani 1 1 d . . . O9_25 O 0.3430(3) 0.3385(4) 0.89336(6) 0.02472(18) Uani 1 1 d . . . O10_25 O 0.4622(3) 0.3262(3) 0.91528(6) 0.02503(18) Uani 1 1 d . . . N16_26 N 0.4231(5) 0.3686(5) 1.02564(9) 0.01717(19) Uani 1 1 d . . . O8_26 O 0.4352(4) 0.4420(4) 1.01586(7) 0.0316(2) Uani 1 1 d . . . O9_26 O 0.3604(3) 0.3121(4) 1.01919(7) 0.02472(18) Uani 1 1 d . . . O10_26 O 0.4707(4) 0.3532(4) 1.04154(7) 0.02503(18) Uani 1 1 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 O6_1 0.0272(4) 0.0185(4) 0.0146(3) -0.0012(3) 0.0010(3) 0.0070(3) O7_1 0.0252(4) 0.0170(4) 0.0189(4) -0.0016(3) -0.0003(3) 0.0077(3) Fe1_1 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_1 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_1 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_1 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_1 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_1 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_1 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_1 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_1 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_1 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_1 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_1 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_1 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_1 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_1 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_1 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) O6_2 0.0272(4) 0.0185(4) 0.0146(3) -0.0012(3) 0.0010(3) 0.0070(3) O7_2 0.0252(4) 0.0170(4) 0.0189(4) -0.0016(3) -0.0003(3) 0.0077(3) Fe2_2 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_2 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_2 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_2 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_2 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_2 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_2 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_2 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_2 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_2 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_2 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_2 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_2 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_2 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_2 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_2 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) O6_3 0.0272(4) 0.0185(4) 0.0146(3) -0.0012(3) 0.0010(3) 0.0070(3) O7_3 0.0252(4) 0.0170(4) 0.0189(4) -0.0016(3) -0.0003(3) 0.0077(3) Fe3_3 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_3 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_3 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_3 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_3 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_3 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_3 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_3 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_3 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_3 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_3 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_3 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_3 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_3 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_3 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_3 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) Fe9_9 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_9 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_9 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_9 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_9 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_9 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_9 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_9 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_9 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_9 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_9 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_9 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_9 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_9 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_9 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_9 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) O6_4 0.0272(4) 0.0185(4) 0.0146(3) -0.0012(3) 0.0010(3) 0.0070(3) O7_4 0.0252(4) 0.0170(4) 0.0189(4) -0.0016(3) -0.0003(3) 0.0077(3) Fe4_4 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_4 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_4 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_4 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_4 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_4 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_4 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_4 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_4 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_4 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_4 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_4 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_4 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_4 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_4 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_4 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) O6_5 0.0272(4) 0.0185(4) 0.0146(3) -0.0012(3) 0.0010(3) 0.0070(3) O7_5 0.0252(4) 0.0170(4) 0.0189(4) -0.0016(3) -0.0003(3) 0.0077(3) Fe5_5 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_5 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_5 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_5 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_5 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_5 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_5 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_5 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_5 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_5 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_5 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_5 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_5 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_5 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_5 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_5 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) O6_6 0.0272(4) 0.0185(4) 0.0146(3) -0.0012(3) 0.0010(3) 0.0070(3) O7_6 0.0252(4) 0.0170(4) 0.0189(4) -0.0016(3) -0.0003(3) 0.0077(3) Fe6_6 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_6 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_6 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_6 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_6 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_6 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_6 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_6 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_6 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_6 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_6 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_6 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_6 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_6 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_6 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_6 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) O6_7 0.0272(4) 0.0185(4) 0.0146(3) -0.0012(3) 0.0010(3) 0.0070(3) O7_7 0.0252(4) 0.0170(4) 0.0189(4) -0.0016(3) -0.0003(3) 0.0077(3) Fe7_7 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_7 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_7 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_7 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_7 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_7 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_7 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_7 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_7 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_7 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_7 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_7 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_7 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_7 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_7 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_7 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) Fe10_10 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_10 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_10 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_10 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_10 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_10 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_10 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_10 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_10 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_10 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_10 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_10 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_10 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_10 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_10 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_10 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) O6_8 0.0272(4) 0.0185(4) 0.0146(3) -0.0012(3) 0.0010(3) 0.0070(3) O7_8 0.0252(4) 0.0170(4) 0.0189(4) -0.0016(3) -0.0003(3) 0.0077(3) Fe8_8 0.01160(9) 0.01195(9) 0.01399(9) -0.00048(5) 0.00331(6) -0.00025(5) O1_8 0.0165(4) 0.0156(3) 0.0132(3) -0.0007(3) 0.0025(3) -0.0026(3) O2_8 0.0140(4) 0.0184(4) 0.0149(3) -0.0018(3) 0.0038(3) -0.0014(3) O3_8 0.0146(4) 0.0165(4) 0.0173(4) -0.0044(3) 0.0050(3) -0.0018(3) O4_8 0.0188(4) 0.0192(4) 0.0149(3) -0.0023(3) 0.0058(3) -0.0042(3) O5_8 0.0183(4) 0.0271(4) 0.0181(4) -0.0090(3) 0.0070(3) -0.0093(3) C1_8 0.0185(5) 0.0199(5) 0.0235(5) -0.0030(4) 0.0064(4) -0.0077(4) C2_8 0.0127(5) 0.0231(6) 0.0240(5) -0.0057(4) 0.0037(4) -0.0044(4) C3_8 0.0234(6) 0.0175(5) 0.0130(5) -0.0031(4) 0.0018(4) -0.0007(4) C4_8 0.0223(6) 0.0155(5) 0.0145(5) -0.0040(4) 0.0039(4) 0.0022(4) C5_8 0.0160(6) 0.0275(6) 0.0188(5) -0.0020(4) 0.0070(4) -0.0031(4) C6_8 0.0213(6) 0.0304(6) 0.0187(5) -0.0005(4) 0.0088(4) -0.0097(5) C7_8 0.0234(6) 0.0162(5) 0.0197(5) -0.0046(4) 0.0035(4) -0.0063(4) C8_8 0.0186(5) 0.0201(5) 0.0201(5) -0.0035(4) 0.0018(4) -0.0061(4) C9_8 0.0160(5) 0.0200(5) 0.0126(5) -0.0006(4) 0.0047(4) 0.0009(4) C10_8 0.0204(6) 0.0226(5) 0.0121(5) 0.0032(4) 0.0040(4) -0.0008(5) N1_11 0.0188(5) 0.0148(4) 0.0191(4) -0.0018(3) 0.0073(4) 0.0012(4) O8_11 0.0400(5) 0.0189(4) 0.0391(5) 0.0073(3) 0.0186(4) -0.0032(4) O9_11 0.0257(4) 0.0271(4) 0.0202(4) -0.0021(3) -0.0026(3) -0.0059(3) O10_11 0.0232(4) 0.0269(4) 0.0231(4) 0.0010(3) -0.0057(3) 0.0033(3) N2_12 0.0202(5) 0.0145(5) 0.0151(4) -0.0023(3) 0.0053(3) 0.0012(4) O8_12 0.0320(5) 0.0176(4) 0.0222(4) 0.0040(3) 0.0065(3) -0.0066(3) O9_12 0.0279(4) 0.0215(4) 0.0236(4) 0.0030(3) -0.0018(3) -0.0103(3) O10_12 0.0215(4) 0.0277(4) 0.0257(4) 0.0008(3) -0.0046(3) 0.0056(3) N3_13 0.0188(5) 0.0148(4) 0.0191(4) -0.0018(3) 0.0073(4) 0.0012(4) O8_13 0.0400(5) 0.0189(4) 0.0391(5) 0.0073(3) 0.0186(4) -0.0032(4) O9_13 0.0257(4) 0.0271(4) 0.0202(4) -0.0021(3) -0.0026(3) -0.0059(3) O10_13 0.0232(4) 0.0269(4) 0.0231(4) 0.0010(3) -0.0057(3) 0.0033(3) N4_14 0.0188(5) 0.0148(4) 0.0191(4) -0.0018(3) 0.0073(4) 0.0012(4) O8_14 0.0400(5) 0.0189(4) 0.0391(5) 0.0073(3) 0.0186(4) -0.0032(4) O9_14 0.0257(4) 0.0271(4) 0.0202(4) -0.0021(3) -0.0026(3) -0.0059(3) O10_14 0.0232(4) 0.0269(4) 0.0231(4) 0.0010(3) -0.0057(3) 0.0033(3) N5_15 0.0202(5) 0.0145(5) 0.0151(4) -0.0023(3) 0.0053(3) 0.0012(4) O8_15 0.0320(5) 0.0176(4) 0.0222(4) 0.0040(3) 0.0065(3) -0.0066(3) O9_15 0.0279(4) 0.0215(4) 0.0236(4) 0.0030(3) -0.0018(3) -0.0103(3) O10_15 0.0215(4) 0.0277(4) 0.0257(4) 0.0008(3) -0.0046(3) 0.0056(3) N6_16 0.0188(5) 0.0148(4) 0.0191(4) -0.0018(3) 0.0073(4) 0.0012(4) O8_16 0.0400(5) 0.0189(4) 0.0391(5) 0.0073(3) 0.0186(4) -0.0032(4) O9_16 0.0257(4) 0.0271(4) 0.0202(4) -0.0021(3) -0.0026(3) -0.0059(3) O10_16 0.0232(4) 0.0269(4) 0.0231(4) 0.0010(3) -0.0057(3) 0.0033(3) N7_17 0.0202(5) 0.0145(5) 0.0151(4) -0.0023(3) 0.0053(3) 0.0012(4) O8_17 0.0320(5) 0.0176(4) 0.0222(4) 0.0040(3) 0.0065(3) -0.0066(3) O9_17 0.0279(4) 0.0215(4) 0.0236(4) 0.0030(3) -0.0018(3) -0.0103(3) O10_17 0.0215(4) 0.0277(4) 0.0257(4) 0.0008(3) -0.0046(3) 0.0056(3) N8_18 0.0202(5) 0.0145(5) 0.0151(4) -0.0023(3) 0.0053(3) 0.0012(4) O8_18 0.0320(5) 0.0176(4) 0.0222(4) 0.0040(3) 0.0065(3) -0.0066(3) O9_18 0.0279(4) 0.0215(4) 0.0236(4) 0.0030(3) -0.0018(3) -0.0103(3) O10_18 0.0215(4) 0.0277(4) 0.0257(4) 0.0008(3) -0.0046(3) 0.0056(3) N9_19 0.0202(5) 0.0145(5) 0.0151(4) -0.0023(3) 0.0053(3) 0.0012(4) O8_19 0.0320(5) 0.0176(4) 0.0222(4) 0.0040(3) 0.0065(3) -0.0066(3) O9_19 0.0279(4) 0.0215(4) 0.0236(4) 0.0030(3) -0.0018(3) -0.0103(3) O10_19 0.0215(4) 0.0277(4) 0.0257(4) 0.0008(3) -0.0046(3) 0.0056(3) N10_20 0.0188(5) 0.0148(4) 0.0191(4) -0.0018(3) 0.0073(4) 0.0012(4) O8_20 0.0400(5) 0.0189(4) 0.0391(5) 0.0073(3) 0.0186(4) -0.0032(4) O9_20 0.0257(4) 0.0271(4) 0.0202(4) -0.0021(3) -0.0026(3) -0.0059(3) O10_20 0.0232(4) 0.0269(4) 0.0231(4) 0.0010(3) -0.0057(3) 0.0033(3) N11_21 0.0202(5) 0.0145(5) 0.0151(4) -0.0023(3) 0.0053(3) 0.0012(4) O8_21 0.0320(5) 0.0176(4) 0.0222(4) 0.0040(3) 0.0065(3) -0.0066(3) O9_21 0.0279(4) 0.0215(4) 0.0236(4) 0.0030(3) -0.0018(3) -0.0103(3) O10_21 0.0215(4) 0.0277(4) 0.0257(4) 0.0008(3) -0.0046(3) 0.0056(3) N12_22 0.0202(5) 0.0145(5) 0.0151(4) -0.0023(3) 0.0053(3) 0.0012(4) O8_22 0.0320(5) 0.0176(4) 0.0222(4) 0.0040(3) 0.0065(3) -0.0066(3) O9_22 0.0279(4) 0.0215(4) 0.0236(4) 0.0030(3) -0.0018(3) -0.0103(3) O10_22 0.0215(4) 0.0277(4) 0.0257(4) 0.0008(3) -0.0046(3) 0.0056(3) N13_23 0.0188(5) 0.0148(4) 0.0191(4) -0.0018(3) 0.0073(4) 0.0012(4) O8_23 0.0400(5) 0.0189(4) 0.0391(5) 0.0073(3) 0.0186(4) -0.0032(4) O9_23 0.0257(4) 0.0271(4) 0.0202(4) -0.0021(3) -0.0026(3) -0.0059(3) O10_23 0.0232(4) 0.0269(4) 0.0231(4) 0.0010(3) -0.0057(3) 0.0033(3) N14_24 0.0202(5) 0.0145(5) 0.0151(4) -0.0023(3) 0.0053(3) 0.0012(4) O8_24 0.0320(5) 0.0176(4) 0.0222(4) 0.0040(3) 0.0065(3) -0.0066(3) O9_24 0.0279(4) 0.0215(4) 0.0236(4) 0.0030(3) -0.0018(3) -0.0103(3) O10_24 0.0215(4) 0.0277(4) 0.0257(4) 0.0008(3) -0.0046(3) 0.0056(3) N15_25 0.0188(5) 0.0148(4) 0.0191(4) -0.0018(3) 0.0073(4) 0.0012(4) O8_25 0.0400(5) 0.0189(4) 0.0391(5) 0.0073(3) 0.0186(4) -0.0032(4) O9_25 0.0257(4) 0.0271(4) 0.0202(4) -0.0021(3) -0.0026(3) -0.0059(3) O10_25 0.0232(4) 0.0269(4) 0.0231(4) 0.0010(3) -0.0057(3) 0.0033(3) N16_26 0.0188(5) 0.0148(4) 0.0191(4) -0.0018(3) 0.0073(4) 0.0012(4) O8_26 0.0400(5) 0.0189(4) 0.0391(5) 0.0073(3) 0.0186(4) -0.0032(4) O9_26 0.0257(4) 0.0271(4) 0.0202(4) -0.0021(3) -0.0026(3) -0.0059(3) O10_26 0.0232(4) 0.0269(4) 0.0231(4) 0.0010(3) -0.0057(3) 0.0033(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 O6_1 Fe1_1 2.063(5) . ? O6_1 H1W_1 0.767(4) . ? O6_1 H2W_1 0.867(5) . ? O7_1 Fe1_1 2.071(5) . ? O7_1 H3W_1 0.757(5) . ? O7_1 H4W_1 0.842(4) . ? Fe1_1 O5_1 2.187(4) . ? Fe1_1 O2_1 2.226(5) . ? Fe1_1 O4_1 2.230(5) . ? Fe1_1 O1_1 2.244(5) . ? Fe1_1 O3_1 2.246(4) . ? O1_1 C1_1 1.441(9) . ? O1_1 C10_1 1.460(7) . ? O2_1 C2_1 1.441(7) . ? O2_1 C3_1 1.450(7) . ? O3_1 C5_1 1.436(7) . ? O3_1 C4_1 1.442(8) . ? O4_1 C6_1 1.437(7) . ? O4_1 C7_1 1.451(8) . ? O5_1 C9_1 1.412(7) . ? O5_1 C8_1 1.423(8) . ? C1_1 C2_1 1.515(8) . ? C1_1 H11_1 0.9900 . ? C1_1 H12_1 0.9900 . ? C2_1 H21_1 0.9900 . ? C2_1 H22_1 0.9900 . ? C3_1 C4_1 1.499(9) . ? C3_1 H31_1 0.9900 . ? C3_1 H32_1 0.9900 . ? C4_1 H41_1 0.9900 . ? C4_1 H42_1 0.9900 . ? C5_1 C6_1 1.529(10) . ? C5_1 H51_1 0.9900 . ? C5_1 H52_1 0.9900 . ? C6_1 H61_1 0.9900 . ? C6_1 H62_1 0.9900 . ? C7_1 C8_1 1.512(9) . ? C7_1 H71_1 0.9900 . ? C7_1 H72_1 0.9900 . ? C8_1 H81_1 0.9900 . ? C8_1 H82_1 0.9900 . ? C9_1 C10_1 1.523(10) . ? C9_1 H91_1 0.9900 . ? C9_1 H92_1 0.9900 . ? C10_1 H101_1 0.9900 . ? C10_1 H102_1 0.9900 . ? O6_2 Fe2_2 2.070(5) . ? O6_2 H1W_2 0.794(5) . ? O6_2 H2W_2 0.724(4) . ? O7_2 Fe2_2 2.064(5) . ? O7_2 H3W_2 0.782(5) . ? O7_2 H4W_2 0.874(4) . ? Fe2_2 O5_2 2.185(4) . ? Fe2_2 O2_2 2.205(5) . ? Fe2_2 O4_2 2.237(5) . ? Fe2_2 O3_2 2.248(4) . ? Fe2_2 O1_2 2.252(5) . ? O1_2 C10_2 1.434(7) . ? O1_2 C1_2 1.441(9) . ? O2_2 C3_2 1.437(6) . ? O2_2 C2_2 1.451(7) . ? O3_2 C4_2 1.444(8) . ? O3_2 C5_2 1.465(7) . ? O4_2 C7_2 1.438(7) . ? O4_2 C6_2 1.456(7) . ? O5_2 C8_2 1.423(8) . ? O5_2 C9_2 1.435(7) . ? C1_2 C2_2 1.504(8) . ? C1_2 H11_2 0.9900 . ? C1_2 H12_2 0.9900 . ? C2_2 H21_2 0.9900 . ? C2_2 H22_2 0.9900 . ? C3_2 C4_2 1.513(9) . ? C3_2 H31_2 0.9900 . ? C3_2 H32_2 0.9900 . ? C4_2 H41_2 0.9900 . ? C4_2 H42_2 0.9900 . ? C5_2 C6_2 1.477(10) . ? C5_2 H51_2 0.9900 . ? C5_2 H52_2 0.9900 . ? C6_2 H61_2 0.9900 . ? C6_2 H62_2 0.9900 . ? C7_2 C8_2 1.507(8) . ? C7_2 H71_2 0.9900 . ? C7_2 H72_2 0.9900 . ? C8_2 H81_2 0.9900 . ? C8_2 H82_2 0.9900 . ? C9_2 C10_2 1.506(10) . ? C9_2 H91_2 0.9900 . ? C9_2 H92_2 0.9900 . ? C10_2 H101_2 0.9900 . ? C10_2 H102_2 0.9900 . ? O6_3 Fe3_3 2.057(6) . ? O6_3 Fe9_9 2.071(8) . ? O6_3 H1W_3 0.843(5) . ? O6_3 H2W_3 0.790(4) . ? O7_3 Fe9_9 2.065(8) . ? O7_3 Fe3_3 2.071(5) . ? O7_3 H3W_3 0.756(5) . ? O7_3 H4W_3 0.793(4) . ? Fe3_3 O5_3 2.188(4) . ? Fe3_3 O3_3 2.241(4) . ? Fe3_3 O4_3 2.241(4) . ? Fe3_3 O1_3 2.246(4) . ? Fe3_3 O2_3 2.254(4) . ? O1_3 C10_3 1.443(6) . ? O1_3 C1_3 1.448(7) . ? O2_3 C2_3 1.435(6) . ? O2_3 C3_3 1.443(6) . ? O3_3 C5_3 1.442(6) . ? O3_3 C4_3 1.451(7) . ? O4_3 C7_3 1.435(7) . ? O4_3 C6_3 1.446(6) . ? O5_3 C9_3 1.414(7) . ? O5_3 C8_3 1.440(7) . ? C1_3 C2_3 1.500(8) . ? C1_3 H11_3 0.9900 . ? C1_3 H12_3 0.9900 . ? C1_3 H6A_9 1.1016 . ? C1_3 H6B_9 1.0516 . ? C2_3 H21_3 0.9900 . ? C2_3 H22_3 0.9900 . ? C2_3 H7A_9 0.8337 . ? C3_3 C4_3 1.510(8) . ? C3_3 H31_3 0.9900 . ? C3_3 H32_3 0.9900 . ? C3_3 H8A_9 0.9518 . ? C3_3 H8B_9 1.0035 . ? C4_3 H41_3 0.9900 . ? C4_3 H42_3 0.9900 . ? C4_3 H9A_9 0.8193 . ? C4_3 H9B_9 1.0894 . ? C5_3 C6_3 1.512(8) . ? C5_3 H51_3 0.9900 . ? C5_3 H52_3 0.9900 . ? C5_3 H10A_9 0.9321 . ? C6_3 H61_3 0.9900 . ? C6_3 H62_3 0.9900 . ? C6_3 H1B_9 1.0189 . ? C7_3 C8_3 1.518(8) . ? C7_3 H71_3 0.9900 . ? C7_3 H72_3 0.9900 . ? C7_3 H2B_9 1.1190 . ? C8_3 H81_3 0.9900 . ? C8_3 H82_3 0.9900 . ? C8_3 H3A_9 0.9443 . ? C9_3 C10_3 1.504(8) . ? C9_3 H91_3 0.9900 . ? C9_3 H92_3 0.9900 . ? C9_3 H4A_9 1.0018 . ? C10_3 H101_3 0.9900 . ? C10_3 H102_3 0.9900 . ? C10_3 H5B_9 1.0070 . ? Fe9_9 O5_9 2.0677 . ? Fe9_9 O3_9 2.1488 . ? Fe9_9 O2_9 2.1695 . ? Fe9_9 O1_9 2.1878 . ? Fe9_9 O4_9 2.2184 . ? O1_9 C10_9 1.4153 . ? O1_9 C1_9 1.4234 . ? O2_9 C3_9 1.3975 . ? O2_9 C2_9 1.4366 . ? O3_9 C5_9 1.3854 . ? O3_9 C4_9 1.4249 . ? O4_9 C6_9 1.3773 . ? O4_9 C7_9 1.4264 . ? O5_9 C9_9 1.3976 . ? O5_9 C8_9 1.4280 . ? C1_9 C2_9 1.4310 . ? C1_9 H1A_9 0.9727 . ? C1_9 H1B_9 0.9585 . ? C2_9 H2A_9 0.9720 . ? C2_9 H2B_9 0.9727 . ? C3_9 C4_9 1.4781 . ? C3_9 H3A_9 0.9717 . ? C3_9 H3B_9 0.9715 . ? C4_9 H4A_9 0.9453 . ? C4_9 H4B_9 0.9731 . ? C5_9 C6_9 1.5218 . ? C5_9 H5A_9 0.9719 . ? C5_9 H5B_9 0.9454 . ? C6_9 H6A_9 0.9715 . ? C6_9 H6B_9 0.9668 . ? C7_9 C8_9 1.4101 . ? C7_9 H7A_9 0.9680 . ? C7_9 H7B_9 0.9716 . ? C8_9 H8A_9 0.9645 . ? C8_9 H8B_9 0.9679 . ? C9_9 C10_9 1.5041 . ? C9_9 H9A_9 0.9534 . ? C9_9 H9B_9 0.9729 . ? C10_9 H10A_9 0.9556 . ? C10_9 H10B_9 0.9727 . ? O6_4 Fe4_4 2.068(5) . ? O6_4 H1W_4 0.819(5) . ? O6_4 H2W_4 0.757(4) . ? O7_4 Fe4_4 2.058(5) . ? O7_4 H3W_4 0.808(5) . ? O7_4 H4W_4 0.772(4) . ? Fe4_4 O5_4 2.187(4) . ? Fe4_4 O2_4 2.206(5) . ? Fe4_4 O3_4 2.236(4) . ? Fe4_4 O4_4 2.240(5) . ? Fe4_4 O1_4 2.247(5) . ? O1_4 C1_4 1.442(8) . ? O1_4 C10_4 1.450(6) . ? O2_4 C2_4 1.426(7) . ? O2_4 C3_4 1.444(6) . ? O3_4 C5_4 1.426(7) . ? O3_4 C4_4 1.435(7) . ? O4_4 C6_4 1.422(7) . ? O4_4 C7_4 1.450(7) . ? O5_4 C9_4 1.414(7) . ? O5_4 C8_4 1.424(7) . ? C1_4 C2_4 1.519(8) . ? C1_4 H11_4 0.9900 . ? C1_4 H12_4 0.9900 . ? C2_4 H21_4 0.9900 . ? C2_4 H22_4 0.9900 . ? C3_4 C4_4 1.504(8) . ? C3_4 H31_4 0.9900 . ? C3_4 H32_4 0.9900 . ? C4_4 H41_4 0.9900 . ? C4_4 H42_4 0.9900 . ? C5_4 C6_4 1.516(10) . ? C5_4 H51_4 0.9900 . ? C5_4 H52_4 0.9900 . ? C6_4 H61_4 0.9900 . ? C6_4 H62_4 0.9900 . ? C7_4 C8_4 1.504(8) . ? C7_4 H71_4 0.9900 . ? C7_4 H72_4 0.9900 . ? C8_4 H81_4 0.9900 . ? C8_4 H82_4 0.9900 . ? C9_4 C10_4 1.500(9) . ? C9_4 H91_4 0.9900 . ? C9_4 H92_4 0.9900 . ? C10_4 H101_4 0.9900 . ? C10_4 H102_4 0.9900 . ? O6_5 Fe5_5 2.081(5) . ? O6_5 H1W_5 0.708(4) . ? O6_5 H2W_5 0.829(5) . ? O7_5 Fe5_5 2.058(5) . ? O7_5 H3W_5 0.750(5) . ? O7_5 H4W_5 0.882(4) . ? Fe5_5 O5_5 2.177(4) . ? Fe5_5 O2_5 2.220(5) . ? Fe5_5 O4_5 2.233(5) . ? Fe5_5 O3_5 2.240(4) . ? Fe5_5 O1_5 2.250(5) . ? O1_5 C10_5 1.425(7) . ? O1_5 C1_5 1.431(9) . ? O2_5 C2_5 1.424(7) . ? O2_5 C3_5 1.443(7) . ? O3_5 C4_5 1.435(8) . ? O3_5 C5_5 1.451(7) . ? O4_5 C7_5 1.435(8) . ? O4_5 C6_5 1.446(7) . ? O5_5 C8_5 1.423(8) . ? O5_5 C9_5 1.439(7) . ? C1_5 C2_5 1.483(9) . ? C1_5 H11_5 0.9900 . ? C1_5 H12_5 0.9900 . ? C2_5 H21_5 0.9900 . ? C2_5 H22_5 0.9900 . ? C3_5 C4_5 1.497(8) . ? C3_5 H31_5 0.9900 . ? C3_5 H32_5 0.9900 . ? C4_5 H41_5 0.9900 . ? C4_5 H42_5 0.9900 . ? C5_5 C6_5 1.490(10) . ? C5_5 H51_5 0.9900 . ? C5_5 H52_5 0.9900 . ? C6_5 H61_5 0.9900 . ? C6_5 H62_5 0.9900 . ? C7_5 C8_5 1.490(9) . ? C7_5 H71_5 0.9900 . ? C7_5 H72_5 0.9900 . ? C8_5 H81_5 0.9900 . ? C8_5 H82_5 0.9900 . ? C9_5 C10_5 1.496(10) . ? C9_5 H91_5 0.9900 . ? C9_5 H92_5 0.9900 . ? C10_5 H101_5 0.9900 . ? C10_5 H102_5 0.9900 . ? O6_6 Fe6_6 2.064(5) . ? O6_6 H1W_6 0.831(4) . ? O6_6 H2W_6 0.887(5) . ? O7_6 Fe6_6 2.055(5) . ? O7_6 H3W_6 0.835(4) . ? O7_6 H4W_6 0.786(5) . ? Fe6_6 O5_6 2.192(4) . ? Fe6_6 O3_6 2.232(4) . ? Fe6_6 O4_6 2.242(5) . ? Fe6_6 O2_6 2.246(5) . ? Fe6_6 O1_6 2.249(5) . ? O1_6 C1_6 1.443(9) . ? O1_6 C10_6 1.461(7) . ? O2_6 C3_6 1.431(7) . ? O2_6 C2_6 1.451(7) . ? O3_6 C5_6 1.446(7) . ? O3_6 C4_6 1.457(8) . ? O4_6 C6_6 1.438(7) . ? O4_6 C7_6 1.444(8) . ? O5_6 C9_6 1.417(7) . ? O5_6 C8_6 1.420(8) . ? C1_6 C2_6 1.525(9) . ? C1_6 H11_6 0.9900 . ? C1_6 H12_6 0.9900 . ? C2_6 H21_6 0.9900 . ? C2_6 H22_6 0.9900 . ? C3_6 C4_6 1.503(9) . ? C3_6 H31_6 0.9900 . ? C3_6 H32_6 0.9900 . ? C4_6 H41_6 0.9900 . ? C4_6 H42_6 0.9900 . ? C5_6 C6_6 1.516(10) . ? C5_6 H51_6 0.9900 . ? C5_6 H52_6 0.9900 . ? C6_6 H61_6 0.9900 . ? C6_6 H62_6 0.9900 . ? C7_6 C8_6 1.522(9) . ? C7_6 H71_6 0.9900 . ? C7_6 H72_6 0.9900 . ? C8_6 H81_6 0.9900 . ? C8_6 H82_6 0.9900 . ? C9_6 C10_6 1.495(10) . ? C9_6 H91_6 0.9900 . ? C9_6 H92_6 0.9900 . ? C10_6 H101_6 0.9900 . ? C10_6 H102_6 0.9900 . ? O6_7 Fe7_7 2.053(5) . ? O6_7 Fe10_10 2.227(7) . ? O6_7 H1W_7 0.784(5) . ? O6_7 H2W_7 0.709(4) . ? O7_7 Fe10_10 1.908(7) . ? O7_7 Fe7_7 2.074(5) . ? O7_7 H3W_7 0.816(5) . ? O7_7 H4W_7 0.805(4) . ? Fe7_7 O5_7 2.183(4) . ? Fe7_7 O4_7 2.220(5) . ? Fe7_7 O2_7 2.228(4) . ? Fe7_7 O1_7 2.256(4) . ? Fe7_7 O3_7 2.257(4) . ? O1_7 C1_7 1.434(7) . ? O1_7 C10_7 1.444(6) . ? O2_7 C2_7 1.438(6) . ? O2_7 C3_7 1.455(6) . ? O3_7 C4_7 1.422(7) . ? O3_7 C5_7 1.433(7) . ? O4_7 C7_7 1.445(7) . ? O4_7 C6_7 1.464(6) . ? O5_7 C8_7 1.442(7) . ? O5_7 C9_7 1.456(7) . ? C1_7 C2_7 1.500(7) . ? C1_7 H11_7 0.9900 . ? C1_7 H12_7 0.9900 . ? C1_7 H6A_10 0.9837 . ? C1_7 H6B_10 1.2898 . ? C2_7 H21_7 0.9900 . ? C2_7 H22_7 0.9900 . ? C2_7 H7B_10 1.0155 . ? C3_7 C4_7 1.501(8) . ? C3_7 H31_7 0.9900 . ? C3_7 H32_7 0.9900 . ? C3_7 H8A_10 0.9436 . ? C3_7 H8B_10 1.1203 . ? C4_7 H41_7 0.9900 . ? C4_7 H42_7 0.9900 . ? C4_7 H9A_10 1.0440 . ? C4_7 H9B_10 0.8039 . ? C5_7 C6_7 1.483(9) . ? C5_7 H51_7 0.9900 . ? C5_7 H52_7 0.9900 . ? C5_7 H10B_10 0.7946 . ? C6_7 H61_7 0.9900 . ? C6_7 H62_7 0.9900 . ? C6_7 H1A_10 1.0351 . ? C6_7 H1B_10 1.2096 . ? C7_7 C8_7 1.497(8) . ? C7_7 H71_7 0.9900 . ? C7_7 H72_7 0.9900 . ? C7_7 H2A_10 1.1246 . ? C8_7 H81_7 0.9900 . ? C8_7 H82_7 0.9900 . ? C8_7 H3B_10 0.9174 . ? C9_7 C10_7 1.500(9) . ? C9_7 H91_7 0.9900 . ? C9_7 H92_7 0.9900 . ? C9_7 H4A_10 1.0894 . ? C9_7 H4B_10 1.0672 . ? C10_7 H101_7 0.9900 . ? C10_7 H102_7 0.9900 . ? C10_7 H5A_10 0.9853 . ? Fe10_10 O5_10 2.0852 . ? Fe10_10 O3_10 2.1310 . ? Fe10_10 O2_10 2.1665 . ? Fe10_10 O1_10 2.2012 . ? Fe10_10 O4_10 2.2188 . ? O1_10 C10_10 1.3884 . ? O1_10 C1_10 1.4644 . ? O2_10 C3_10 1.3787 . ? O2_10 C2_10 1.3963 . ? O3_10 C4_10 1.4407 . ? O3_10 C5_10 1.4454 . ? O4_10 C6_10 1.3947 . ? O4_10 C7_10 1.4057 . ? O5_10 C9_10 1.3812 . ? O5_10 C8_10 1.4128 . ? C1_10 C2_10 1.4872 . ? C1_10 H1A_10 0.9588 . ? C1_10 H1B_10 0.9725 . ? C2_10 H2A_10 0.9728 . ? C2_10 H2B_10 0.9717 . ? C3_10 C4_10 1.4951 . ? C3_10 H3A_10 0.9712 . ? C3_10 H3B_10 0.9721 . ? C4_10 H4A_10 0.9728 . ? C4_10 H4B_10 0.9461 . ? C5_10 C6_10 1.4788 . ? C5_10 H5A_10 0.9455 . ? C5_10 H5B_10 0.9711 . ? C6_10 H6A_10 0.9671 . ? C6_10 H6B_10 0.9709 . ? C7_10 C8_10 1.4923 . ? C7_10 H7A_10 0.9706 . ? C7_10 H7B_10 0.9683 . ? C8_10 H8A_10 0.9671 . ? C8_10 H8B_10 0.9652 . ? C9_10 C10_10 1.4965 . ? C9_10 H9A_10 0.9723 . ? C9_10 H9B_10 0.9539 . ? C10_10 H10A_10 0.9722 . ? C10_10 H10B_10 0.9550 . ? O6_8 Fe8_8 2.075(6) . ? O6_8 H1W_8 0.818(5) . ? O6_8 H2W_8 0.774(4) . ? O7_8 Fe8_8 2.052(5) . ? O7_8 H3W_8 0.773(5) . ? O7_8 H4W_8 0.807(4) . ? Fe8_8 O5_8 2.171(4) . ? Fe8_8 O3_8 2.222(4) . ? Fe8_8 O2_8 2.230(5) . ? Fe8_8 O1_8 2.231(5) . ? Fe8_8 O4_8 2.246(5) . ? O1_8 C10_8 1.424(6) . ? O1_8 C1_8 1.449(8) . ? O2_8 C2_8 1.423(7) . ? O2_8 C3_8 1.451(7) . ? O3_8 C4_8 1.429(8) . ? O3_8 C5_8 1.440(7) . ? O4_8 C7_8 1.439(7) . ? O4_8 C6_8 1.447(7) . ? O5_8 C8_8 1.424(7) . ? O5_8 C9_8 1.436(7) . ? C1_8 C2_8 1.488(8) . ? C1_8 H11_8 0.9900 . ? C1_8 H12_8 0.9900 . ? C2_8 H21_8 0.9900 . ? C2_8 H22_8 0.9900 . ? C3_8 C4_8 1.494(9) . ? C3_8 H31_8 0.9900 . ? C3_8 H32_8 0.9900 . ? C4_8 H41_8 0.9900 . ? C4_8 H42_8 0.9900 . ? C5_8 C6_8 1.489(9) . ? C5_8 H51_8 0.9900 . ? C5_8 H52_8 0.9900 . ? C6_8 H61_8 0.9900 . ? C6_8 H62_8 0.9900 . ? C7_8 C8_8 1.501(8) . ? C7_8 H71_8 0.9900 . ? C7_8 H72_8 0.9900 . ? C8_8 H81_8 0.9900 . ? C8_8 H82_8 0.9900 . ? C9_8 C10_8 1.510(9) . ? C9_8 H91_8 0.9900 . ? C9_8 H92_8 0.9900 . ? C10_8 H101_8 0.9900 . ? C10_8 H102_8 0.9900 . ? N1_11 O8_11 1.230(8) . ? N1_11 O10_11 1.231(7) . ? N1_11 O9_11 1.277(7) . ? N2_12 O8_12 1.236(7) . ? N2_12 O10_12 1.236(6) . ? N2_12 O9_12 1.278(7) . ? N3_13 O10_13 1.235(7) . ? N3_13 O8_13 1.248(8) . ? N3_13 O9_13 1.270(8) . ? N4_14 O10_14 1.213(7) . ? N4_14 O8_14 1.231(8) . ? N4_14 O9_14 1.282(7) . ? N5_15 O8_15 1.233(8) . ? N5_15 O10_15 1.246(6) . ? N5_15 O9_15 1.273(7) . ? N6_16 O10_16 1.211(6) . ? N6_16 O8_16 1.250(7) . ? N6_16 O9_16 1.285(7) . ? N7_17 O10_17 1.226(6) . ? N7_17 O8_17 1.246(7) . ? N7_17 O9_17 1.279(7) . ? N8_18 O8_18 1.229(8) . ? N8_18 O10_18 1.245(7) . ? N8_18 O9_18 1.287(7) . ? N9_19 O10_19 1.232(6) . ? N9_19 O9_19 1.251(7) . ? N9_19 O8_19 1.289(8) . ? N10_20 O10_20 1.248(7) . ? N10_20 O8_20 1.258(8) . ? N10_20 O9_20 1.259(7) . ? N11_21 O10_21 1.225(7) . ? N11_21 O9_21 1.243(7) . ? N11_21 O8_21 1.283(8) . ? N12_22 O9_22 1.240(7) . ? N12_22 O10_22 1.249(6) . ? N12_22 O8_22 1.278(8) . ? N13_23 O9_23 1.247(7) . ? N13_23 O10_23 1.251(6) . ? N13_23 O8_23 1.258(8) . ? N14_24 O10_24 1.222(7) . ? N14_24 O9_24 1.250(7) . ? N14_24 O8_24 1.291(8) . ? N15_25 O9_25 1.246(7) . ? N15_25 O10_25 1.249(6) . ? N15_25 O8_25 1.262(7) . ? N16_26 O10_26 1.243(7) . ? N16_26 O9_26 1.257(7) . ? N16_26 O8_26 1.263(8) . ? 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 Fe1_1 O6_1 H1W_1 127.3(5) . . ? Fe1_1 O6_1 H2W_1 128.0(4) . . ? H1W_1 O6_1 H2W_1 103.7(6) . . ? Fe1_1 O7_1 H3W_1 119.1(4) . . ? Fe1_1 O7_1 H4W_1 114.9(4) . . ? H3W_1 O7_1 H4W_1 118.7(6) . . ? O6_1 Fe1_1 O7_1 177.80(19) . . ? O6_1 Fe1_1 O5_1 86.84(19) . . ? O7_1 Fe1_1 O5_1 91.04(18) . . ? O6_1 Fe1_1 O2_1 99.17(19) . . ? O7_1 Fe1_1 O2_1 82.19(19) . . ? O5_1 Fe1_1 O2_1 143.58(17) . . ? O6_1 Fe1_1 O4_1 91.8(2) . . ? O7_1 Fe1_1 O4_1 88.04(19) . . ? O5_1 Fe1_1 O4_1 70.83(17) . . ? O2_1 Fe1_1 O4_1 143.89(16) . . ? O6_1 Fe1_1 O1_1 89.37(19) . . ? O7_1 Fe1_1 O1_1 89.38(19) . . ? O5_1 Fe1_1 O1_1 71.04(17) . . ? O2_1 Fe1_1 O1_1 73.13(17) . . ? O4_1 Fe1_1 O1_1 141.72(14) . . ? O6_1 Fe1_1 O3_1 85.21(19) . . ? O7_1 Fe1_1 O3_1 96.85(19) . . ? O5_1 Fe1_1 O3_1 143.09(18) . . ? O2_1 Fe1_1 O3_1 73.33(17) . . ? O4_1 Fe1_1 O3_1 73.47(17) . . ? O1_1 Fe1_1 O3_1 144.65(17) . . ? C1_1 O1_1 C10_1 111.3(6) . . ? C1_1 O1_1 Fe1_1 113.0(4) . . ? C10_1 O1_1 Fe1_1 111.8(4) . . ? C2_1 O2_1 C3_1 114.2(5) . . ? C2_1 O2_1 Fe1_1 113.6(4) . . ? C3_1 O2_1 Fe1_1 112.5(4) . . ? C5_1 O3_1 C4_1 113.9(6) . . ? C5_1 O3_1 Fe1_1 111.0(3) . . ? C4_1 O3_1 Fe1_1 112.3(4) . . ? C6_1 O4_1 C7_1 113.0(5) . . ? C6_1 O4_1 Fe1_1 113.7(4) . . ? C7_1 O4_1 Fe1_1 112.6(4) . . ? C9_1 O5_1 C8_1 117.2(5) . . ? C9_1 O5_1 Fe1_1 120.7(4) . . ? C8_1 O5_1 Fe1_1 122.0(4) . . ? O1_1 C1_1 C2_1 105.9(6) . . ? O1_1 C1_1 H11_1 110.6 . . ? C2_1 C1_1 H11_1 110.6 . . ? O1_1 C1_1 H12_1 110.6 . . ? C2_1 C1_1 H12_1 110.6 . . ? H11_1 C1_1 H12_1 108.7 . . ? O2_1 C2_1 C1_1 105.6(5) . . ? O2_1 C2_1 H21_1 110.6 . . ? C1_1 C2_1 H21_1 110.6 . . ? O2_1 C2_1 H22_1 110.6 . . ? C1_1 C2_1 H22_1 110.6 . . ? H21_1 C2_1 H22_1 108.8 . . ? O2_1 C3_1 C4_1 104.7(5) . . ? O2_1 C3_1 H31_1 110.8 . . ? C4_1 C3_1 H31_1 110.8 . . ? O2_1 C3_1 H32_1 110.8 . . ? C4_1 C3_1 H32_1 110.8 . . ? H31_1 C3_1 H32_1 108.9 . . ? O3_1 C4_1 C3_1 106.7(6) . . ? O3_1 C4_1 H41_1 110.4 . . ? C3_1 C4_1 H41_1 110.4 . . ? O3_1 C4_1 H42_1 110.4 . . ? C3_1 C4_1 H42_1 110.4 . . ? H41_1 C4_1 H42_1 108.6 . . ? O3_1 C5_1 C6_1 104.9(6) . . ? O3_1 C5_1 H51_1 110.8 . . ? C6_1 C5_1 H51_1 110.8 . . ? O3_1 C5_1 H52_1 110.8 . . ? C6_1 C5_1 H52_1 110.8 . . ? H51_1 C5_1 H52_1 108.8 . . ? O4_1 C6_1 C5_1 105.9(6) . . ? O4_1 C6_1 H61_1 110.6 . . ? C5_1 C6_1 H61_1 110.6 . . ? O4_1 C6_1 H62_1 110.6 . . ? C5_1 C6_1 H62_1 110.6 . . ? H61_1 C6_1 H62_1 108.7 . . ? O4_1 C7_1 C8_1 107.1(6) . . ? O4_1 C7_1 H71_1 110.3 . . ? C8_1 C7_1 H71_1 110.3 . . ? O4_1 C7_1 H72_1 110.3 . . ? C8_1 C7_1 H72_1 110.3 . . ? H71_1 C7_1 H72_1 108.5 . . ? O5_1 C8_1 C7_1 105.6(5) . . ? O5_1 C8_1 H81_1 110.6 . . ? C7_1 C8_1 H81_1 110.6 . . ? O5_1 C8_1 H82_1 110.6 . . ? C7_1 C8_1 H82_1 110.6 . . ? H81_1 C8_1 H82_1 108.7 . . ? O5_1 C9_1 C10_1 107.1(6) . . ? O5_1 C9_1 H91_1 110.3 . . ? C10_1 C9_1 H91_1 110.3 . . ? O5_1 C9_1 H92_1 110.3 . . ? C10_1 C9_1 H92_1 110.3 . . ? H91_1 C9_1 H92_1 108.5 . . ? O1_1 C10_1 C9_1 104.6(6) . . ? O1_1 C10_1 H101_1 110.8 . . ? C9_1 C10_1 H101_1 110.8 . . ? O1_1 C10_1 H102_1 110.8 . . ? C9_1 C10_1 H102_1 110.8 . . ? H101_1 C10_1 H102_1 108.9 . . ? Fe2_2 O6_2 H1W_2 120.3(4) . . ? Fe2_2 O6_2 H2W_2 122.9(5) . . ? H1W_2 O6_2 H2W_2 115.6(7) . . ? Fe2_2 O7_2 H3W_2 124.8(4) . . ? Fe2_2 O7_2 H4W_2 128.5(5) . . ? H3W_2 O7_2 H4W_2 106.6(6) . . ? O7_2 Fe2_2 O6_2 177.35(18) . . ? O7_2 Fe2_2 O5_2 89.34(18) . . ? O6_2 Fe2_2 O5_2 88.03(19) . . ? O7_2 Fe2_2 O2_2 83.02(19) . . ? O6_2 Fe2_2 O2_2 99.30(18) . . ? O5_2 Fe2_2 O2_2 143.42(18) . . ? O7_2 Fe2_2 O4_2 88.56(19) . . ? O6_2 Fe2_2 O4_2 90.3(2) . . ? O5_2 Fe2_2 O4_2 70.46(17) . . ? O2_2 Fe2_2 O4_2 144.45(16) . . ? O7_2 Fe2_2 O3_2 97.23(19) . . ? O6_2 Fe2_2 O3_2 84.69(18) . . ? O5_2 Fe2_2 O3_2 143.01(19) . . ? O2_2 Fe2_2 O3_2 73.57(17) . . ? O4_2 Fe2_2 O3_2 73.35(16) . . ? O7_2 Fe2_2 O1_2 89.32(19) . . ? O6_2 Fe2_2 O1_2 90.12(19) . . ? O5_2 Fe2_2 O1_2 71.07(17) . . ? O2_2 Fe2_2 O1_2 73.11(17) . . ? O4_2 Fe2_2 O1_2 141.48(15) . . ? O3_2 Fe2_2 O1_2 144.93(17) . . ? C10_2 O1_2 C1_2 113.4(5) . . ? C10_2 O1_2 Fe2_2 111.8(4) . . ? C1_2 O1_2 Fe2_2 112.7(4) . . ? C3_2 O2_2 C2_2 114.1(5) . . ? C3_2 O2_2 Fe2_2 113.0(4) . . ? C2_2 O2_2 Fe2_2 114.4(4) . . ? C4_2 O3_2 C5_2 114.9(5) . . ? C4_2 O3_2 Fe2_2 112.4(4) . . ? C5_2 O3_2 Fe2_2 110.6(3) . . ? C7_2 O4_2 C6_2 114.2(5) . . ? C7_2 O4_2 Fe2_2 111.7(4) . . ? C6_2 O4_2 Fe2_2 113.9(4) . . ? C8_2 O5_2 C9_2 118.1(5) . . ? C8_2 O5_2 Fe2_2 121.8(4) . . ? C9_2 O5_2 Fe2_2 120.1(4) . . ? O1_2 C1_2 C2_2 106.7(6) . . ? O1_2 C1_2 H11_2 110.4 . . ? C2_2 C1_2 H11_2 110.4 . . ? O1_2 C1_2 H12_2 110.4 . . ? C2_2 C1_2 H12_2 110.4 . . ? H11_2 C1_2 H12_2 108.6 . . ? O2_2 C2_2 C1_2 105.3(5) . . ? O2_2 C2_2 H21_2 110.7 . . ? C1_2 C2_2 H21_2 110.7 . . ? O2_2 C2_2 H22_2 110.7 . . ? C1_2 C2_2 H22_2 110.7 . . ? H21_2 C2_2 H22_2 108.8 . . ? O2_2 C3_2 C4_2 105.8(5) . . ? O2_2 C3_2 H31_2 110.6 . . ? C4_2 C3_2 H31_2 110.6 . . ? O2_2 C3_2 H32_2 110.6 . . ? C4_2 C3_2 H32_2 110.6 . . ? H31_2 C3_2 H32_2 108.7 . . ? O3_2 C4_2 C3_2 105.4(6) . . ? O3_2 C4_2 H41_2 110.7 . . ? C3_2 C4_2 H41_2 110.7 . . ? O3_2 C4_2 H42_2 110.7 . . ? C3_2 C4_2 H42_2 110.7 . . ? H41_2 C4_2 H42_2 108.8 . . ? O3_2 C5_2 C6_2 106.3(6) . . ? O3_2 C5_2 H51_2 110.5 . . ? C6_2 C5_2 H51_2 110.5 . . ? O3_2 C5_2 H52_2 110.5 . . ? C6_2 C5_2 H52_2 110.5 . . ? H51_2 C5_2 H52_2 108.7 . . ? O4_2 C6_2 C5_2 106.4(6) . . ? O4_2 C6_2 H61_2 110.5 . . ? C5_2 C6_2 H61_2 110.5 . . ? O4_2 C6_2 H62_2 110.5 . . ? C5_2 C6_2 H62_2 110.5 . . ? H61_2 C6_2 H62_2 108.6 . . ? O4_2 C7_2 C8_2 106.8(6) . . ? O4_2 C7_2 H71_2 110.4 . . ? C8_2 C7_2 H71_2 110.4 . . ? O4_2 C7_2 H72_2 110.4 . . ? C8_2 C7_2 H72_2 110.4 . . ? H71_2 C7_2 H72_2 108.6 . . ? O5_2 C8_2 C7_2 105.1(5) . . ? O5_2 C8_2 H81_2 110.7 . . ? C7_2 C8_2 H81_2 110.7 . . ? O5_2 C8_2 H82_2 110.7 . . ? C7_2 C8_2 H82_2 110.7 . . ? H81_2 C8_2 H82_2 108.8 . . ? O5_2 C9_2 C10_2 105.5(6) . . ? O5_2 C9_2 H91_2 110.6 . . ? C10_2 C9_2 H91_2 110.6 . . ? O5_2 C9_2 H92_2 110.6 . . ? C10_2 C9_2 H92_2 110.6 . . ? H91_2 C9_2 H92_2 108.8 . . ? O1_2 C10_2 C9_2 106.0(6) . . ? O1_2 C10_2 H101_2 110.5 . . ? C9_2 C10_2 H101_2 110.5 . . ? O1_2 C10_2 H102_2 110.5 . . ? C9_2 C10_2 H102_2 110.5 . . ? H101_2 C10_2 H102_2 108.7 . . ? Fe3_3 O6_3 H1W_3 124.7(4) . . ? Fe9_9 O6_3 H1W_3 120.1(4) . . ? Fe3_3 O6_3 H2W_3 122.1(5) . . ? Fe9_9 O6_3 H2W_3 127.4(5) . . ? H1W_3 O6_3 H2W_3 103.4(6) . . ? Fe9_9 O7_3 H3W_3 124.9(4) . . ? Fe3_3 O7_3 H3W_3 119.9(4) . . ? Fe9_9 O7_3 H4W_3 113.5(5) . . ? Fe3_3 O7_3 H4W_3 118.7(5) . . ? H3W_3 O7_3 H4W_3 113.6(6) . . ? O6_3 Fe3_3 O7_3 176.9(2) . . ? O6_3 Fe3_3 O5_3 88.88(18) . . ? O7_3 Fe3_3 O5_3 88.04(18) . . ? O6_3 Fe3_3 O3_3 85.25(18) . . ? O7_3 Fe3_3 O3_3 96.97(19) . . ? O5_3 Fe3_3 O3_3 143.96(17) . . ? O6_3 Fe3_3 O4_3 89.4(2) . . ? O7_3 Fe3_3 O4_3 89.18(18) . . ? O5_3 Fe3_3 O4_3 70.60(15) . . ? O3_3 Fe3_3 O4_3 73.81(15) . . ? O6_3 Fe3_3 O1_3 88.59(19) . . ? O7_3 Fe3_3 O1_3 90.90(19) . . ? O5_3 Fe3_3 O1_3 71.64(15) . . ? O3_3 Fe3_3 O1_3 143.44(15) . . ? O4_3 Fe3_3 O1_3 142.21(14) . . ? O6_3 Fe3_3 O2_3 101.47(19) . . ? O7_3 Fe3_3 O2_3 81.30(18) . . ? O5_3 Fe3_3 O2_3 142.92(17) . . ? O3_3 Fe3_3 O2_3 72.90(15) . . ? O4_3 Fe3_3 O2_3 143.86(16) . . ? O1_3 Fe3_3 O2_3 73.13(15) . . ? C10_3 O1_3 C1_3 112.8(4) . . ? C10_3 O1_3 Fe3_3 112.1(3) . . ? C1_3 O1_3 Fe3_3 112.6(3) . . ? C2_3 O2_3 C3_3 114.1(4) . . ? C2_3 O2_3 Fe3_3 112.7(3) . . ? C3_3 O2_3 Fe3_3 113.0(4) . . ? C5_3 O3_3 C4_3 113.3(5) . . ? C5_3 O3_3 Fe3_3 110.8(3) . . ? C4_3 O3_3 Fe3_3 113.7(3) . . ? C7_3 O4_3 C6_3 114.1(5) . . ? C7_3 O4_3 Fe3_3 112.0(4) . . ? C6_3 O4_3 Fe3_3 113.0(3) . . ? C9_3 O5_3 C8_3 117.0(4) . . ? C9_3 O5_3 Fe3_3 119.6(3) . . ? C8_3 O5_3 Fe3_3 122.0(3) . . ? O1_3 C1_3 C2_3 106.5(5) . . ? O1_3 C1_3 H11_3 110.4 . . ? C2_3 C1_3 H11_3 110.4 . . ? O1_3 C1_3 H12_3 110.4 . . ? C2_3 C1_3 H12_3 110.4 . . ? H11_3 C1_3 H12_3 108.6 . . ? H6A_9 C1_3 H6B_9 93.9 . . ? O2_3 C2_3 C1_3 106.2(5) . . ? O2_3 C2_3 H21_3 110.5 . . ? C1_3 C2_3 H21_3 110.5 . . ? O2_3 C2_3 H22_3 110.5 . . ? C1_3 C2_3 H22_3 110.5 . . ? H21_3 C2_3 H22_3 108.7 . . ? O2_3 C3_3 C4_3 105.8(5) . . ? O2_3 C3_3 H31_3 110.6 . . ? C4_3 C3_3 H31_3 110.6 . . ? O2_3 C3_3 H32_3 110.6 . . ? C4_3 C3_3 H32_3 110.6 . . ? H31_3 C3_3 H32_3 108.7 . . ? H8A_9 C3_3 H8B_9 107.7 . . ? O3_3 C4_3 C3_3 106.2(5) . . ? O3_3 C4_3 H41_3 110.5 . . ? C3_3 C4_3 H41_3 110.5 . . ? O3_3 C4_3 H42_3 110.5 . . ? C3_3 C4_3 H42_3 110.5 . . ? H41_3 C4_3 H42_3 108.7 . . ? H9A_9 C4_3 H9B_9 109.5 . . ? O3_3 C5_3 C6_3 106.0(5) . . ? O3_3 C5_3 H51_3 110.5 . . ? C6_3 C5_3 H51_3 110.5 . . ? O3_3 C5_3 H52_3 110.5 . . ? C6_3 C5_3 H52_3 110.5 . . ? H51_3 C5_3 H52_3 108.7 . . ? O4_3 C6_3 C5_3 106.0(5) . . ? O4_3 C6_3 H61_3 110.5 . . ? C5_3 C6_3 H61_3 110.5 . . ? O4_3 C6_3 H62_3 110.5 . . ? C5_3 C6_3 H62_3 110.5 . . ? H61_3 C6_3 H62_3 108.7 . . ? H1A_9 C6_3 H1B_9 83.1 . . ? O4_3 C7_3 C8_3 107.7(5) . . ? O4_3 C7_3 H71_3 110.2 . . ? C8_3 C7_3 H71_3 110.2 . . ? O4_3 C7_3 H72_3 110.2 . . ? C8_3 C7_3 H72_3 110.2 . . ? H71_3 C7_3 H72_3 108.5 . . ? O5_3 C8_3 C7_3 105.7(5) . . ? O5_3 C8_3 H81_3 110.6 . . ? C7_3 C8_3 H81_3 110.6 . . ? O5_3 C8_3 H82_3 110.6 . . ? C7_3 C8_3 H82_3 110.6 . . ? H81_3 C8_3 H82_3 108.7 . . ? H3A_9 C8_3 H3B_9 86.1 . . ? O5_3 C9_3 C10_3 105.9(5) . . ? O5_3 C9_3 H91_3 110.6 . . ? C10_3 C9_3 H91_3 110.6 . . ? O5_3 C9_3 H92_3 110.6 . . ? C10_3 C9_3 H92_3 110.6 . . ? H91_3 C9_3 H92_3 108.7 . . ? H4A_9 C9_3 H4B_9 83.4 . . ? O1_3 C10_3 C9_3 106.9(5) . . ? O1_3 C10_3 H101_3 110.4 . . ? C9_3 C10_3 H101_3 110.4 . . ? O1_3 C10_3 H102_3 110.4 . . ? C9_3 C10_3 H102_3 110.4 . . ? H101_3 C10_3 H102_3 108.6 . . ? O7_3 Fe9_9 O5_9 84.5(3) . . ? O7_3 Fe9_9 O6_3 172.4(3) . . ? O5_9 Fe9_9 O6_3 87.9(3) . . ? O7_3 Fe9_9 O3_9 88.9(3) . . ? O5_9 Fe9_9 O3_9 142.9 . . ? O6_3 Fe9_9 O3_9 96.6(3) . . ? O7_3 Fe9_9 O2_9 100.1(3) . . ? O5_9 Fe9_9 O2_9 144.3 . . ? O6_3 Fe9_9 O2_9 86.6(3) . . ? O3_9 Fe9_9 O2_9 72.8 . . ? O7_3 Fe9_9 O1_9 88.8(3) . . ? O5_9 Fe9_9 O1_9 73.6 . . ? O6_3 Fe9_9 O1_9 90.0(4) . . ? O3_9 Fe9_9 O1_9 142.9 . . ? O2_9 Fe9_9 O1_9 71.1 . . ? O7_3 Fe9_9 O4_9 88.1(3) . . ? O5_9 Fe9_9 O4_9 70.7 . . ? O6_3 Fe9_9 O4_9 88.5(3) . . ? O3_9 Fe9_9 O4_9 72.6 . . ? O2_9 Fe9_9 O4_9 144.3 . . ? O1_9 Fe9_9 O4_9 144.2 . . ? C10_9 O1_9 C1_9 112.7 . . ? C10_9 O1_9 Fe9_9 111.3 . . ? C1_9 O1_9 Fe9_9 114.7 . . ? C3_9 O2_9 C2_9 115.4 . . ? C3_9 O2_9 Fe9_9 115.7 . . ? C2_9 O2_9 Fe9_9 117.3 . . ? C5_9 O3_9 C4_9 114.6 . . ? C5_9 O3_9 Fe9_9 114.8 . . ? C4_9 O3_9 Fe9_9 114.4 . . ? C6_9 O4_9 C7_9 115.1 . . ? C6_9 O4_9 Fe9_9 115.0 . . ? C7_9 O4_9 Fe9_9 112.5 . . ? C9_9 O5_9 C8_9 117.9 . . ? C9_9 O5_9 Fe9_9 119.6 . . ? C8_9 O5_9 Fe9_9 122.5 . . ? O1_9 C1_9 C2_9 106.9 . . ? O1_9 C1_9 H1A_9 110.9 . . ? C2_9 C1_9 H1A_9 110.2 . . ? O1_9 C1_9 H1B_9 110.7 . . ? C2_9 C1_9 H1B_9 109.2 . . ? H1A_9 C1_9 H1B_9 108.9 . . ? C1_9 C2_9 O2_9 105.0 . . ? C1_9 C2_9 H2A_9 110.5 . . ? O2_9 C2_9 H2A_9 110.7 . . ? C1_9 C2_9 H2B_9 110.2 . . ? O2_9 C2_9 H2B_9 111.1 . . ? H2A_9 C2_9 H2B_9 109.3 . . ? O2_9 C3_9 C4_9 104.9 . . ? O2_9 C3_9 H3A_9 110.2 . . ? C4_9 C3_9 H3A_9 111.0 . . ? O2_9 C3_9 H3B_9 110.3 . . ? C4_9 C3_9 H3B_9 110.9 . . ? H3A_9 C3_9 H3B_9 109.6 . . ? O3_9 C4_9 C3_9 106.8 . . ? O3_9 C4_9 H4A_9 109.6 . . ? C3_9 C4_9 H4A_9 109.9 . . ? O3_9 C4_9 H4B_9 111.3 . . ? C3_9 C4_9 H4B_9 110.6 . . ? H4A_9 C4_9 H4B_9 108.6 . . ? O3_9 C5_9 C6_9 106.8 . . ? O3_9 C5_9 H5A_9 110.5 . . ? C6_9 C5_9 H5A_9 111.4 . . ? O3_9 C5_9 H5B_9 110.2 . . ? C6_9 C5_9 H5B_9 109.4 . . ? H5A_9 C5_9 H5B_9 108.5 . . ? O4_9 C6_9 C5_9 105.3 . . ? O4_9 C6_9 H6A_9 110.2 . . ? C5_9 C6_9 H6A_9 111.5 . . ? O4_9 C6_9 H6B_9 110.5 . . ? C5_9 C6_9 H6B_9 110.8 . . ? H6A_9 C6_9 H6B_9 108.6 . . ? C8_9 C7_9 O4_9 107.1 . . ? C8_9 C7_9 H7A_9 110.3 . . ? O4_9 C7_9 H7A_9 110.5 . . ? C8_9 C7_9 H7B_9 110.0 . . ? O4_9 C7_9 H7B_9 111.0 . . ? H7A_9 C7_9 H7B_9 108.0 . . ? C7_9 C8_9 O5_9 107.8 . . ? C7_9 C8_9 H8A_9 108.8 . . ? O5_9 C8_9 H8A_9 110.8 . . ? C7_9 C8_9 H8B_9 110.0 . . ? O5_9 C8_9 H8B_9 109.8 . . ? H8A_9 C8_9 H8B_9 109.6 . . ? O5_9 C9_9 C10_9 107.4 . . ? O5_9 C9_9 H9A_9 109.0 . . ? C10_9 C9_9 H9A_9 110.4 . . ? O5_9 C9_9 H9B_9 110.4 . . ? C10_9 C9_9 H9B_9 110.8 . . ? H9A_9 C9_9 H9B_9 108.8 . . ? O1_9 C10_9 C9_9 104.9 . . ? O1_9 C10_9 H10A_9 109.6 . . ? C9_9 C10_9 H10A_9 110.9 . . ? O1_9 C10_9 H10B_9 110.8 . . ? C9_9 C10_9 H10B_9 111.3 . . ? H10A_9 C10_9 H10B_9 109.3 . . ? Fe4_4 O6_4 H1W_4 126.9(4) . . ? Fe4_4 O6_4 H2W_4 118.8(5) . . ? H1W_4 O6_4 H2W_4 114.1(6) . . ? Fe4_4 O7_4 H3W_4 122.0(4) . . ? Fe4_4 O7_4 H4W_4 116.2(5) . . ? H3W_4 O7_4 H4W_4 114.2(6) . . ? O7_4 Fe4_4 O6_4 178.5(2) . . ? O7_4 Fe4_4 O5_4 88.54(18) . . ? O6_4 Fe4_4 O5_4 89.93(18) . . ? O7_4 Fe4_4 O2_4 83.16(19) . . ? O6_4 Fe4_4 O2_4 98.18(18) . . ? O5_4 Fe4_4 O2_4 143.16(17) . . ? O7_4 Fe4_4 O3_4 97.35(19) . . ? O6_4 Fe4_4 O3_4 83.78(18) . . ? O5_4 Fe4_4 O3_4 143.31(19) . . ? O2_4 Fe4_4 O3_4 73.50(16) . . ? O7_4 Fe4_4 O4_4 88.7(2) . . ? O6_4 Fe4_4 O4_4 90.64(19) . . ? O5_4 Fe4_4 O4_4 70.82(17) . . ? O2_4 Fe4_4 O4_4 144.26(16) . . ? O3_4 Fe4_4 O4_4 73.14(16) . . ? O7_4 Fe4_4 O1_4 90.97(19) . . ? O6_4 Fe4_4 O1_4 88.71(19) . . ? O5_4 Fe4_4 O1_4 71.36(16) . . ? O2_4 Fe4_4 O1_4 72.95(16) . . ? O3_4 Fe4_4 O1_4 144.12(16) . . ? O4_4 Fe4_4 O1_4 142.18(15) . . ? C1_4 O1_4 C10_4 112.3(5) . . ? C1_4 O1_4 Fe4_4 112.8(4) . . ? C10_4 O1_4 Fe4_4 112.2(4) . . ? C2_4 O2_4 C3_4 113.6(5) . . ? C2_4 O2_4 Fe4_4 114.1(4) . . ? C3_4 O2_4 Fe4_4 113.7(4) . . ? C5_4 O3_4 C4_4 113.8(5) . . ? C5_4 O3_4 Fe4_4 112.6(3) . . ? C4_4 O3_4 Fe4_4 111.9(4) . . ? C6_4 O4_4 C7_4 113.1(5) . . ? C6_4 O4_4 Fe4_4 112.9(4) . . ? C7_4 O4_4 Fe4_4 112.1(4) . . ? C9_4 O5_4 C8_4 118.8(5) . . ? C9_4 O5_4 Fe4_4 119.6(4) . . ? C8_4 O5_4 Fe4_4 121.1(4) . . ? O1_4 C1_4 C2_4 104.9(6) . . ? O1_4 C1_4 H11_4 110.8 . . ? C2_4 C1_4 H11_4 110.8 . . ? O1_4 C1_4 H12_4 110.8 . . ? C2_4 C1_4 H12_4 110.8 . . ? H11_4 C1_4 H12_4 108.8 . . ? O2_4 C2_4 C1_4 105.6(5) . . ? O2_4 C2_4 H21_4 110.6 . . ? C1_4 C2_4 H21_4 110.6 . . ? O2_4 C2_4 H22_4 110.6 . . ? C1_4 C2_4 H22_4 110.6 . . ? H21_4 C2_4 H22_4 108.7 . . ? O2_4 C3_4 C4_4 104.7(5) . . ? O2_4 C3_4 H31_4 110.8 . . ? C4_4 C3_4 H31_4 110.8 . . ? O2_4 C3_4 H32_4 110.8 . . ? C4_4 C3_4 H32_4 110.8 . . ? H31_4 C3_4 H32_4 108.9 . . ? O3_4 C4_4 C3_4 106.6(6) . . ? O3_4 C4_4 H41_4 110.4 . . ? C3_4 C4_4 H41_4 110.4 . . ? O3_4 C4_4 H42_4 110.4 . . ? C3_4 C4_4 H42_4 110.4 . . ? H41_4 C4_4 H42_4 108.6 . . ? O3_4 C5_4 C6_4 104.8(5) . . ? O3_4 C5_4 H51_4 110.8 . . ? C6_4 C5_4 H51_4 110.8 . . ? O3_4 C5_4 H52_4 110.8 . . ? C6_4 C5_4 H52_4 110.8 . . ? H51_4 C5_4 H52_4 108.9 . . ? O4_4 C6_4 C5_4 107.3(6) . . ? O4_4 C6_4 H61_4 110.3 . . ? C5_4 C6_4 H61_4 110.3 . . ? O4_4 C6_4 H62_4 110.3 . . ? C5_4 C6_4 H62_4 110.3 . . ? H61_4 C6_4 H62_4 108.5 . . ? O4_4 C7_4 C8_4 106.4(6) . . ? O4_4 C7_4 H71_4 110.5 . . ? C8_4 C7_4 H71_4 110.5 . . ? O4_4 C7_4 H72_4 110.5 . . ? C8_4 C7_4 H72_4 110.5 . . ? H71_4 C7_4 H72_4 108.6 . . ? O5_4 C8_4 C7_4 107.3(5) . . ? O5_4 C8_4 H81_4 110.3 . . ? C7_4 C8_4 H81_4 110.3 . . ? O5_4 C8_4 H82_4 110.3 . . ? C7_4 C8_4 H82_4 110.3 . . ? H81_4 C8_4 H82_4 108.5 . . ? O5_4 C9_4 C10_4 106.8(6) . . ? O5_4 C9_4 H91_4 110.4 . . ? C10_4 C9_4 H91_4 110.4 . . ? O5_4 C9_4 H92_4 110.4 . . ? C10_4 C9_4 H92_4 110.4 . . ? H91_4 C9_4 H92_4 108.6 . . ? O1_4 C10_4 C9_4 105.5(5) . . ? O1_4 C10_4 H101_4 110.6 . . ? C9_4 C10_4 H101_4 110.6 . . ? O1_4 C10_4 H102_4 110.6 . . ? C9_4 C10_4 H102_4 110.6 . . ? H101_4 C10_4 H102_4 108.8 . . ? Fe5_5 O6_5 H1W_5 130.6(5) . . ? Fe5_5 O6_5 H2W_5 109.4(4) . . ? H1W_5 O6_5 H2W_5 119.6(7) . . ? Fe5_5 O7_5 H3W_5 126.1(4) . . ? Fe5_5 O7_5 H4W_5 124.0(5) . . ? H3W_5 O7_5 H4W_5 107.9(6) . . ? O7_5 Fe5_5 O6_5 176.80(19) . . ? O7_5 Fe5_5 O5_5 90.63(18) . . ? O6_5 Fe5_5 O5_5 86.36(18) . . ? O7_5 Fe5_5 O2_5 82.5(2) . . ? O6_5 Fe5_5 O2_5 99.29(19) . . ? O5_5 Fe5_5 O2_5 143.32(17) . . ? O7_5 Fe5_5 O4_5 88.6(2) . . ? O6_5 Fe5_5 O4_5 91.4(2) . . ? O5_5 Fe5_5 O4_5 70.40(18) . . ? O2_5 Fe5_5 O4_5 144.71(17) . . ? O7_5 Fe5_5 O3_5 97.27(19) . . ? O6_5 Fe5_5 O3_5 85.80(18) . . ? O5_5 Fe5_5 O3_5 143.07(19) . . ? O2_5 Fe5_5 O3_5 73.61(18) . . ? O4_5 Fe5_5 O3_5 73.78(17) . . ? O7_5 Fe5_5 O1_5 87.93(19) . . ? O6_5 Fe5_5 O1_5 90.04(19) . . ? O5_5 Fe5_5 O1_5 71.01(17) . . ? O2_5 Fe5_5 O1_5 72.77(17) . . ? O4_5 Fe5_5 O1_5 141.20(15) . . ? O3_5 Fe5_5 O1_5 144.94(18) . . ? C10_5 O1_5 C1_5 114.4(6) . . ? C10_5 O1_5 Fe5_5 111.0(4) . . ? C1_5 O1_5 Fe5_5 112.7(4) . . ? C2_5 O2_5 C3_5 115.7(5) . . ? C2_5 O2_5 Fe5_5 113.5(4) . . ? C3_5 O2_5 Fe5_5 112.0(4) . . ? C4_5 O3_5 C5_5 114.8(6) . . ? C4_5 O3_5 Fe5_5 112.8(4) . . ? C5_5 O3_5 Fe5_5 110.1(3) . . ? C7_5 O4_5 C6_5 114.5(6) . . ? C7_5 O4_5 Fe5_5 113.2(4) . . ? C6_5 O4_5 Fe5_5 113.6(4) . . ? C8_5 O5_5 C9_5 118.2(5) . . ? C8_5 O5_5 Fe5_5 121.5(4) . . ? C9_5 O5_5 Fe5_5 120.3(4) . . ? O1_5 C1_5 C2_5 106.7(7) . . ? O1_5 C1_5 H11_5 110.4 . . ? C2_5 C1_5 H11_5 110.4 . . ? O1_5 C1_5 H12_5 110.4 . . ? C2_5 C1_5 H12_5 110.4 . . ? H11_5 C1_5 H12_5 108.6 . . ? O2_5 C2_5 C1_5 106.6(6) . . ? O2_5 C2_5 H21_5 110.4 . . ? C1_5 C2_5 H21_5 110.4 . . ? O2_5 C2_5 H22_5 110.4 . . ? C1_5 C2_5 H22_5 110.4 . . ? H21_5 C2_5 H22_5 108.6 . . ? O2_5 C3_5 C4_5 106.1(5) . . ? O2_5 C3_5 H31_5 110.5 . . ? C4_5 C3_5 H31_5 110.5 . . ? O2_5 C3_5 H32_5 110.5 . . ? C4_5 C3_5 H32_5 110.5 . . ? H31_5 C3_5 H32_5 108.7 . . ? O3_5 C4_5 C3_5 106.4(6) . . ? O3_5 C4_5 H41_5 110.4 . . ? C3_5 C4_5 H41_5 110.4 . . ? O3_5 C4_5 H42_5 110.4 . . ? C3_5 C4_5 H42_5 110.4 . . ? H41_5 C4_5 H42_5 108.6 . . ? O3_5 C5_5 C6_5 106.4(6) . . ? O3_5 C5_5 H51_5 110.4 . . ? C6_5 C5_5 H51_5 110.4 . . ? O3_5 C5_5 H52_5 110.4 . . ? C6_5 C5_5 H52_5 110.4 . . ? H51_5 C5_5 H52_5 108.6 . . ? O4_5 C6_5 C5_5 106.6(6) . . ? O4_5 C6_5 H61_5 110.4 . . ? C5_5 C6_5 H61_5 110.4 . . ? O4_5 C6_5 H62_5 110.4 . . ? C5_5 C6_5 H62_5 110.4 . . ? H61_5 C6_5 H62_5 108.6 . . ? O4_5 C7_5 C8_5 106.7(6) . . ? O4_5 C7_5 H71_5 110.4 . . ? C8_5 C7_5 H71_5 110.4 . . ? O4_5 C7_5 H72_5 110.4 . . ? C8_5 C7_5 H72_5 110.4 . . ? H71_5 C7_5 H72_5 108.6 . . ? O5_5 C8_5 C7_5 106.7(5) . . ? O5_5 C8_5 H81_5 110.4 . . ? C7_5 C8_5 H81_5 110.4 . . ? O5_5 C8_5 H82_5 110.4 . . ? C7_5 C8_5 H82_5 110.4 . . ? H81_5 C8_5 H82_5 108.6 . . ? O5_5 C9_5 C10_5 105.2(6) . . ? O5_5 C9_5 H91_5 110.7 . . ? C10_5 C9_5 H91_5 110.7 . . ? O5_5 C9_5 H92_5 110.7 . . ? C10_5 C9_5 H92_5 110.7 . . ? H91_5 C9_5 H92_5 108.8 . . ? O1_5 C10_5 C9_5 106.7(6) . . ? O1_5 C10_5 H101_5 110.4 . . ? C9_5 C10_5 H101_5 110.4 . . ? O1_5 C10_5 H102_5 110.4 . . ? C9_5 C10_5 H102_5 110.4 . . ? H101_5 C10_5 H102_5 108.6 . . ? Fe6_6 O6_6 H1W_6 119.1(5) . . ? Fe6_6 O6_6 H2W_6 118.8(4) . . ? H1W_6 O6_6 H2W_6 99.3(5) . . ? Fe6_6 O7_6 H3W_6 120.4(5) . . ? Fe6_6 O7_6 H4W_6 122.4(4) . . ? H3W_6 O7_6 H4W_6 109.3(6) . . ? O7_6 Fe6_6 O6_6 177.11(19) . . ? O7_6 Fe6_6 O5_6 90.28(18) . . ? O6_6 Fe6_6 O5_6 86.88(18) . . ? O7_6 Fe6_6 O3_6 96.27(19) . . ? O6_6 Fe6_6 O3_6 85.70(18) . . ? O5_6 Fe6_6 O3_6 143.20(19) . . ? O7_6 Fe6_6 O4_6 88.0(2) . . ? O6_6 Fe6_6 O4_6 90.5(2) . . ? O5_6 Fe6_6 O4_6 70.43(17) . . ? O3_6 Fe6_6 O4_6 73.65(17) . . ? O7_6 Fe6_6 O2_6 81.73(19) . . ? O6_6 Fe6_6 O2_6 100.90(19) . . ? O5_6 Fe6_6 O2_6 143.68(18) . . ? O3_6 Fe6_6 O2_6 73.09(17) . . ? O4_6 Fe6_6 O2_6 143.77(17) . . ? O7_6 Fe6_6 O1_6 89.79(19) . . ? O6_6 Fe6_6 O1_6 89.83(19) . . ? O5_6 Fe6_6 O1_6 71.49(17) . . ? O3_6 Fe6_6 O1_6 144.35(17) . . ? O4_6 Fe6_6 O1_6 141.84(16) . . ? O2_6 Fe6_6 O1_6 73.10(17) . . ? C1_6 O1_6 C10_6 112.8(5) . . ? C1_6 O1_6 Fe6_6 113.2(4) . . ? C10_6 O1_6 Fe6_6 111.2(4) . . ? C3_6 O2_6 C2_6 114.0(5) . . ? C3_6 O2_6 Fe6_6 112.7(4) . . ? C2_6 O2_6 Fe6_6 113.4(4) . . ? C5_6 O3_6 C4_6 113.6(6) . . ? C5_6 O3_6 Fe6_6 111.6(3) . . ? C4_6 O3_6 Fe6_6 113.6(4) . . ? C6_6 O4_6 C7_6 113.1(6) . . ? C6_6 O4_6 Fe6_6 113.2(4) . . ? C7_6 O4_6 Fe6_6 112.2(4) . . ? C9_6 O5_6 C8_6 118.7(5) . . ? C9_6 O5_6 Fe6_6 119.6(4) . . ? C8_6 O5_6 Fe6_6 121.7(4) . . ? O1_6 C1_6 C2_6 106.4(6) . . ? O1_6 C1_6 H11_6 110.4 . . ? C2_6 C1_6 H11_6 110.4 . . ? O1_6 C1_6 H12_6 110.4 . . ? C2_6 C1_6 H12_6 110.4 . . ? H11_6 C1_6 H12_6 108.6 . . ? O2_6 C2_6 C1_6 105.1(5) . . ? O2_6 C2_6 H21_6 110.7 . . ? C1_6 C2_6 H21_6 110.7 . . ? O2_6 C2_6 H22_6 110.7 . . ? C1_6 C2_6 H22_6 110.7 . . ? H21_6 C2_6 H22_6 108.8 . . ? O2_6 C3_6 C4_6 106.0(5) . . ? O2_6 C3_6 H31_6 110.5 . . ? C4_6 C3_6 H31_6 110.5 . . ? O2_6 C3_6 H32_6 110.5 . . ? C4_6 C3_6 H32_6 110.5 . . ? H31_6 C3_6 H32_6 108.7 . . ? O3_6 C4_6 C3_6 106.1(6) . . ? O3_6 C4_6 H41_6 110.5 . . ? C3_6 C4_6 H41_6 110.5 . . ? O3_6 C4_6 H42_6 110.5 . . ? C3_6 C4_6 H42_6 110.5 . . ? H41_6 C4_6 H42_6 108.7 . . ? O3_6 C5_6 C6_6 105.3(6) . . ? O3_6 C5_6 H51_6 110.7 . . ? C6_6 C5_6 H51_6 110.7 . . ? O3_6 C5_6 H52_6 110.7 . . ? C6_6 C5_6 H52_6 110.7 . . ? H51_6 C5_6 H52_6 108.8 . . ? O4_6 C6_6 C5_6 106.6(6) . . ? O4_6 C6_6 H61_6 110.4 . . ? C5_6 C6_6 H61_6 110.4 . . ? O4_6 C6_6 H62_6 110.4 . . ? C5_6 C6_6 H62_6 110.4 . . ? H61_6 C6_6 H62_6 108.6 . . ? O4_6 C7_6 C8_6 106.0(6) . . ? O4_6 C7_6 H71_6 110.5 . . ? C8_6 C7_6 H71_6 110.5 . . ? O4_6 C7_6 H72_6 110.5 . . ? C8_6 C7_6 H72_6 110.5 . . ? H71_6 C7_6 H72_6 108.7 . . ? O5_6 C8_6 C7_6 105.8(5) . . ? O5_6 C8_6 H81_6 110.6 . . ? C7_6 C8_6 H81_6 110.6 . . ? O5_6 C8_6 H82_6 110.6 . . ? C7_6 C8_6 H82_6 110.6 . . ? H81_6 C8_6 H82_6 108.7 . . ? O5_6 C9_6 C10_6 107.1(6) . . ? O5_6 C9_6 H91_6 110.3 . . ? C10_6 C9_6 H91_6 110.3 . . ? O5_6 C9_6 H92_6 110.3 . . ? C10_6 C9_6 H92_6 110.3 . . ? H91_6 C9_6 H92_6 108.5 . . ? O1_6 C10_6 C9_6 105.7(6) . . ? O1_6 C10_6 H101_6 110.6 . . ? C9_6 C10_6 H101_6 110.6 . . ? O1_6 C10_6 H102_6 110.6 . . ? C9_6 C10_6 H102_6 110.6 . . ? H101_6 C10_6 H102_6 108.7 . . ? Fe7_7 O6_7 H1W_7 114.3(4) . . ? Fe10_10 O6_7 H1W_7 109.8(4) . . ? Fe7_7 O6_7 H2W_7 119.2(5) . . ? Fe10_10 O6_7 H2W_7 123.5(6) . . ? H1W_7 O6_7 H2W_7 124.0(7) . . ? Fe10_10 O7_7 H3W_7 140.7(4) . . ? Fe7_7 O7_7 H3W_7 135.6(4) . . ? Fe10_10 O7_7 H4W_7 115.4(5) . . ? Fe7_7 O7_7 H4W_7 120.5(5) . . ? H3W_7 O7_7 H4W_7 103.0(6) . . ? O6_7 Fe7_7 O7_7 177.5(3) . . ? O6_7 Fe7_7 O5_7 91.62(18) . . ? O7_7 Fe7_7 O5_7 86.09(17) . . ? O6_7 Fe7_7 O4_7 89.7(2) . . ? O7_7 Fe7_7 O4_7 88.62(19) . . ? O5_7 Fe7_7 O4_7 70.89(16) . . ? O6_7 Fe7_7 O2_7 99.40(18) . . ? O7_7 Fe7_7 O2_7 83.00(19) . . ? O5_7 Fe7_7 O2_7 141.79(17) . . ? O4_7 Fe7_7 O2_7 144.81(16) . . ? O6_7 Fe7_7 O1_7 88.33(18) . . ? O7_7 Fe7_7 O1_7 91.83(19) . . ? O5_7 Fe7_7 O1_7 71.48(15) . . ? O4_7 Fe7_7 O1_7 142.25(15) . . ? O2_7 Fe7_7 O1_7 72.40(15) . . ? O6_7 Fe7_7 O3_7 83.93(17) . . ? O7_7 Fe7_7 O3_7 97.38(18) . . ? O5_7 Fe7_7 O3_7 144.45(18) . . ? O4_7 Fe7_7 O3_7 73.83(15) . . ? O2_7 Fe7_7 O3_7 73.48(15) . . ? O1_7 Fe7_7 O3_7 143.18(16) . . ? C1_7 O1_7 C10_7 112.7(5) . . ? C1_7 O1_7 Fe7_7 112.9(4) . . ? C10_7 O1_7 Fe7_7 112.8(3) . . ? C2_7 O2_7 C3_7 114.4(4) . . ? C2_7 O2_7 Fe7_7 114.5(3) . . ? C3_7 O2_7 Fe7_7 112.5(4) . . ? C4_7 O3_7 C5_7 115.3(5) . . ? C4_7 O3_7 Fe7_7 112.1(4) . . ? C5_7 O3_7 Fe7_7 110.9(3) . . ? C7_7 O4_7 C6_7 113.0(5) . . ? C7_7 O4_7 Fe7_7 111.7(4) . . ? C6_7 O4_7 Fe7_7 113.2(3) . . ? C8_7 O5_7 C9_7 117.4(4) . . ? C8_7 O5_7 Fe7_7 120.9(3) . . ? C9_7 O5_7 Fe7_7 118.8(3) . . ? O1_7 C1_7 C2_7 107.0(5) . . ? O1_7 C1_7 H11_7 110.3 . . ? C2_7 C1_7 H11_7 110.3 . . ? O1_7 C1_7 H12_7 110.3 . . ? C2_7 C1_7 H12_7 110.3 . . ? H11_7 C1_7 H12_7 108.6 . . ? H6A_10 C1_7 H6B_10 86.4 . . ? O2_7 C2_7 C1_7 104.8(5) . . ? O2_7 C2_7 H21_7 110.8 . . ? C1_7 C2_7 H21_7 110.8 . . ? O2_7 C2_7 H22_7 110.8 . . ? C1_7 C2_7 H22_7 110.8 . . ? H21_7 C2_7 H22_7 108.9 . . ? O2_7 C3_7 C4_7 106.4(5) . . ? O2_7 C3_7 H31_7 110.5 . . ? C4_7 C3_7 H31_7 110.5 . . ? O2_7 C3_7 H32_7 110.4 . . ? C4_7 C3_7 H32_7 110.5 . . ? H31_7 C3_7 H32_7 108.6 . . ? H8A_10 C3_7 H8B_10 99.5 . . ? O3_7 C4_7 C3_7 106.1(5) . . ? O3_7 C4_7 H41_7 110.5 . . ? C3_7 C4_7 H41_7 110.5 . . ? O3_7 C4_7 H42_7 110.5 . . ? C3_7 C4_7 H42_7 110.5 . . ? H41_7 C4_7 H42_7 108.7 . . ? H9A_10 C4_7 H9B_10 115.6 . . ? O3_7 C5_7 C6_7 107.8(5) . . ? O3_7 C5_7 H51_7 110.2 . . ? C6_7 C5_7 H51_7 110.2 . . ? O3_7 C5_7 H52_7 110.2 . . ? C6_7 C5_7 H52_7 110.2 . . ? H51_7 C5_7 H52_7 108.5 . . ? O4_7 C6_7 C5_7 105.9(5) . . ? O4_7 C6_7 H61_7 110.6 . . ? C5_7 C6_7 H61_7 110.6 . . ? O4_7 C6_7 H62_7 110.6 . . ? C5_7 C6_7 H62_7 110.6 . . ? H61_7 C6_7 H62_7 108.7 . . ? H1A_10 C6_7 H1B_10 88.5 . . ? O4_7 C7_7 C8_7 107.1(5) . . ? O4_7 C7_7 H71_7 110.3 . . ? C8_7 C7_7 H71_7 110.3 . . ? O4_7 C7_7 H72_7 110.3 . . ? C8_7 C7_7 H72_7 110.3 . . ? H71_7 C7_7 H72_7 108.5 . . ? O5_7 C8_7 C7_7 106.6(5) . . ? O5_7 C8_7 H81_7 110.4 . . ? C7_7 C8_7 H81_7 110.4 . . ? O5_7 C8_7 H82_7 110.4 . . ? C7_7 C8_7 H82_7 110.4 . . ? H81_7 C8_7 H82_7 108.6 . . ? H3A_10 C8_7 H3B_10 79.3 . . ? O5_7 C9_7 C10_7 104.6(5) . . ? O5_7 C9_7 H91_7 110.8 . . ? C10_7 C9_7 H91_7 110.8 . . ? O5_7 C9_7 H92_7 110.8 . . ? C10_7 C9_7 H92_7 110.8 . . ? H91_7 C9_7 H92_7 108.9 . . ? H4A_10 C9_7 H4B_10 92.7 . . ? O1_7 C10_7 C9_7 105.8(5) . . ? O1_7 C10_7 H101_7 110.6 . . ? C9_7 C10_7 H101_7 110.6 . . ? O1_7 C10_7 H102_7 110.6 . . ? C9_7 C10_7 H102_7 110.6 . . ? H101_7 C10_7 H102_7 108.7 . . ? O7_7 Fe10_10 O5_10 86.4(3) . . ? O7_7 Fe10_10 O3_10 88.2(3) . . ? O5_10 Fe10_10 O3_10 143.0 . . ? O7_7 Fe10_10 O2_10 98.0(3) . . ? O5_10 Fe10_10 O2_10 143.8 . . ? O3_10 Fe10_10 O2_10 73.1 . . ? O7_7 Fe10_10 O1_10 88.0(3) . . ? O5_10 Fe10_10 O1_10 72.6 . . ? O3_10 Fe10_10 O1_10 143.8 . . ? O2_10 Fe10_10 O1_10 71.8 . . ? O7_7 Fe10_10 O4_10 90.8(3) . . ? O5_10 Fe10_10 O4_10 70.4 . . ? O3_10 Fe10_10 O4_10 73.2 . . ? O2_10 Fe10_10 O4_10 144.8 . . ? O1_10 Fe10_10 O4_10 142.9 . . ? O7_7 Fe10_10 O6_7 172.2(3) . . ? O5_10 Fe10_10 O6_7 86.3(3) . . ? O3_10 Fe10_10 O6_7 99.3(3) . . ? O2_10 Fe10_10 O6_7 86.1(3) . . ? O1_10 Fe10_10 O6_7 87.0(3) . . ? O4_10 Fe10_10 O6_7 89.5(3) . . ? C10_10 O1_10 C1_10 114.6 . . ? C10_10 O1_10 Fe10_10 111.2 . . ? C1_10 O1_10 Fe10_10 113.5 . . ? C3_10 O2_10 C2_10 112.3 . . ? C3_10 O2_10 Fe10_10 116.4 . . ? C2_10 O2_10 Fe10_10 118.7 . . ? C4_10 O3_10 C5_10 114.9 . . ? C4_10 O3_10 Fe10_10 114.7 . . ? C5_10 O3_10 Fe10_10 113.7 . . ? C6_10 O4_10 C7_10 112.1 . . ? C6_10 O4_10 Fe10_10 113.8 . . ? C7_10 O4_10 Fe10_10 114.2 . . ? C9_10 O5_10 C8_10 115.9 . . ? C9_10 O5_10 Fe10_10 120.9 . . ? C8_10 O5_10 Fe10_10 123.1 . . ? O1_10 C1_10 C2_10 105.8 . . ? O1_10 C1_10 H1A_10 110.9 . . ? C2_10 C1_10 H1A_10 109.5 . . ? O1_10 C1_10 H1B_10 111.1 . . ? C2_10 C1_10 H1B_10 110.5 . . ? H1A_10 C1_10 H1B_10 109.0 . . ? O2_10 C2_10 C1_10 104.6 . . ? O2_10 C2_10 H2A_10 111.2 . . ? C1_10 C2_10 H2A_10 110.2 . . ? O2_10 C2_10 H2B_10 110.7 . . ? C1_10 C2_10 H2B_10 110.6 . . ? H2A_10 C2_10 H2B_10 109.4 . . ? O2_10 C3_10 C4_10 104.9 . . ? O2_10 C3_10 H3A_10 110.3 . . ? C4_10 C3_10 H3A_10 110.8 . . ? O2_10 C3_10 H3B_10 110.1 . . ? C4_10 C3_10 H3B_10 111.1 . . ? H3A_10 C3_10 H3B_10 109.5 . . ? O3_10 C4_10 C3_10 106.4 . . ? O3_10 C4_10 H4A_10 111.4 . . ? C3_10 C4_10 H4A_10 110.6 . . ? O3_10 C4_10 H4B_10 109.7 . . ? C3_10 C4_10 H4B_10 110.0 . . ? H4A_10 C4_10 H4B_10 108.8 . . ? O3_10 C5_10 C6_10 105.6 . . ? O3_10 C5_10 H5A_10 110.5 . . ? C6_10 C5_10 H5A_10 109.7 . . ? O3_10 C5_10 H5B_10 110.7 . . ? C6_10 C5_10 H5B_10 111.7 . . ? H5A_10 C5_10 H5B_10 108.7 . . ? O4_10 C6_10 C5_10 105.5 . . ? O4_10 C6_10 H6A_10 110.4 . . ? C5_10 C6_10 H6A_10 110.9 . . ? O4_10 C6_10 H6B_10 110.2 . . ? C5_10 C6_10 H6B_10 111.4 . . ? H6A_10 C6_10 H6B_10 108.5 . . ? O4_10 C7_10 C8_10 104.9 . . ? O4_10 C7_10 H7A_10 111.5 . . ? C8_10 C7_10 H7A_10 110.4 . . ? O4_10 C7_10 H7B_10 111.0 . . ? C8_10 C7_10 H7B_10 110.7 . . ? H7A_10 C7_10 H7B_10 108.3 . . ? O5_10 C8_10 C7_10 107.6 . . ? O5_10 C8_10 H8A_10 109.9 . . ? C7_10 C8_10 H8A_10 110.0 . . ? O5_10 C8_10 H8B_10 110.8 . . ? C7_10 C8_10 H8B_10 108.9 . . ? H8A_10 C8_10 H8B_10 109.6 . . ? O5_10 C9_10 C10_10 106.3 . . ? O5_10 C9_10 H9A_10 110.5 . . ? C10_10 C9_10 H9A_10 111.0 . . ? O5_10 C9_10 H9B_10 109.3 . . ? C10_10 C9_10 H9B_10 110.7 . . ? H9A_10 C9_10 H9B_10 109.1 . . ? O1_10 C10_10 C9_10 107.3 . . ? O1_10 C10_10 H10A_10 110.2 . . ? C9_10 C10_10 H10A_10 110.8 . . ? O1_10 C10_10 H10B_10 109.1 . . ? C9_10 C10_10 H10B_10 110.5 . . ? H10A_10 C10_10 H10B_10 108.9 . . ? Fe8_8 O6_8 H1W_8 115.0(4) . . ? Fe8_8 O6_8 H2W_8 134.9(5) . . ? H1W_8 O6_8 H2W_8 109.9(7) . . ? Fe8_8 O7_8 H3W_8 121.6(4) . . ? Fe8_8 O7_8 H4W_8 117.4(5) . . ? H3W_8 O7_8 H4W_8 115.7(6) . . ? O7_8 Fe8_8 O6_8 176.8(2) . . ? O7_8 Fe8_8 O5_8 88.99(18) . . ? O6_8 Fe8_8 O5_8 87.88(19) . . ? O7_8 Fe8_8 O3_8 97.48(19) . . ? O6_8 Fe8_8 O3_8 85.40(18) . . ? O5_8 Fe8_8 O3_8 143.30(19) . . ? O7_8 Fe8_8 O2_8 82.28(19) . . ? O6_8 Fe8_8 O2_8 99.91(19) . . ? O5_8 Fe8_8 O2_8 143.41(18) . . ? O3_8 Fe8_8 O2_8 73.26(17) . . ? O7_8 Fe8_8 O1_8 89.61(19) . . ? O6_8 Fe8_8 O1_8 88.84(19) . . ? O5_8 Fe8_8 O1_8 71.72(17) . . ? O3_8 Fe8_8 O1_8 143.93(17) . . ? O2_8 Fe8_8 O1_8 72.75(16) . . ? O7_8 Fe8_8 O4_8 89.32(19) . . ? O6_8 Fe8_8 O4_8 90.2(2) . . ? O5_8 Fe8_8 O4_8 70.36(17) . . ? O3_8 Fe8_8 O4_8 73.62(16) . . ? O2_8 Fe8_8 O4_8 144.36(16) . . ? O1_8 Fe8_8 O4_8 142.08(16) . . ? C10_8 O1_8 C1_8 112.4(5) . . ? C10_8 O1_8 Fe8_8 112.0(4) . . ? C1_8 O1_8 Fe8_8 112.7(4) . . ? C2_8 O2_8 C3_8 115.1(5) . . ? C2_8 O2_8 Fe8_8 114.1(4) . . ? C3_8 O2_8 Fe8_8 112.8(4) . . ? C4_8 O3_8 C5_8 113.8(5) . . ? C4_8 O3_8 Fe8_8 113.4(4) . . ? C5_8 O3_8 Fe8_8 111.4(3) . . ? C7_8 O4_8 C6_8 114.4(5) . . ? C7_8 O4_8 Fe8_8 112.0(4) . . ? C6_8 O4_8 Fe8_8 112.4(4) . . ? C8_8 O5_8 C9_8 117.7(5) . . ? C8_8 O5_8 Fe8_8 122.2(4) . . ? C9_8 O5_8 Fe8_8 119.5(4) . . ? O1_8 C1_8 C2_8 106.4(6) . . ? O1_8 C1_8 H11_8 110.5 . . ? C2_8 C1_8 H11_8 110.5 . . ? O1_8 C1_8 H12_8 110.5 . . ? C2_8 C1_8 H12_8 110.5 . . ? H11_8 C1_8 H12_8 108.6 . . ? O2_8 C2_8 C1_8 105.9(5) . . ? O2_8 C2_8 H21_8 110.6 . . ? C1_8 C2_8 H21_8 110.6 . . ? O2_8 C2_8 H22_8 110.6 . . ? C1_8 C2_8 H22_8 110.6 . . ? H21_8 C2_8 H22_8 108.7 . . ? O2_8 C3_8 C4_8 105.4(5) . . ? O2_8 C3_8 H31_8 110.7 . . ? C4_8 C3_8 H31_8 110.7 . . ? O2_8 C3_8 H32_8 110.7 . . ? C4_8 C3_8 H32_8 110.7 . . ? H31_8 C3_8 H32_8 108.8 . . ? O3_8 C4_8 C3_8 107.0(6) . . ? O3_8 C4_8 H41_8 110.3 . . ? C3_8 C4_8 H41_8 110.3 . . ? O3_8 C4_8 H42_8 110.3 . . ? C3_8 C4_8 H42_8 110.3 . . ? H41_8 C4_8 H42_8 108.6 . . ? O3_8 C5_8 C6_8 105.8(6) . . ? O3_8 C5_8 H51_8 110.6 . . ? C6_8 C5_8 H51_8 110.6 . . ? O3_8 C5_8 H52_8 110.6 . . ? C6_8 C5_8 H52_8 110.6 . . ? H51_8 C5_8 H52_8 108.7 . . ? O4_8 C6_8 C5_8 106.5(6) . . ? O4_8 C6_8 H61_8 110.4 . . ? C5_8 C6_8 H61_8 110.4 . . ? O4_8 C6_8 H62_8 110.4 . . ? C5_8 C6_8 H62_8 110.4 . . ? H61_8 C6_8 H62_8 108.6 . . ? O4_8 C7_8 C8_8 106.9(6) . . ? O4_8 C7_8 H71_8 110.3 . . ? C8_8 C7_8 H71_8 110.3 . . ? O4_8 C7_8 H72_8 110.3 . . ? C8_8 C7_8 H72_8 110.3 . . ? H71_8 C7_8 H72_8 108.6 . . ? O5_8 C8_8 C7_8 106.5(5) . . ? O5_8 C8_8 H81_8 110.4 . . ? C7_8 C8_8 H81_8 110.4 . . ? O5_8 C8_8 H82_8 110.4 . . ? C7_8 C8_8 H82_8 110.4 . . ? H81_8 C8_8 H82_8 108.6 . . ? O5_8 C9_8 C10_8 104.9(6) . . ? O5_8 C9_8 H91_8 110.8 . . ? C10_8 C9_8 H91_8 110.8 . . ? O5_8 C9_8 H92_8 110.8 . . ? C10_8 C9_8 H92_8 110.8 . . ? H91_8 C9_8 H92_8 108.9 . . ? O1_8 C10_8 C9_8 106.3(6) . . ? O1_8 C10_8 H101_8 110.5 . . ? C9_8 C10_8 H101_8 110.5 . . ? O1_8 C10_8 H102_8 110.5 . . ? C9_8 C10_8 H102_8 110.5 . . ? H101_8 C10_8 H102_8 108.7 . . ? O8_11 N1_11 O10_11 123.6(7) . . ? O8_11 N1_11 O9_11 118.1(6) . . ? O10_11 N1_11 O9_11 118.3(7) . . ? O8_12 N2_12 O10_12 123.0(7) . . ? O8_12 N2_12 O9_12 118.6(6) . . ? O10_12 N2_12 O9_12 118.4(6) . . ? O10_13 N3_13 O8_13 121.5(7) . . ? O10_13 N3_13 O9_13 119.9(7) . . ? O8_13 N3_13 O9_13 118.6(6) . . ? O10_14 N4_14 O8_14 124.1(7) . . ? O10_14 N4_14 O9_14 119.0(6) . . ? O8_14 N4_14 O9_14 116.9(6) . . ? O8_15 N5_15 O10_15 121.9(7) . . ? O8_15 N5_15 O9_15 120.5(6) . . ? O10_15 N5_15 O9_15 117.5(6) . . ? O10_16 N6_16 O8_16 123.6(7) . . ? O10_16 N6_16 O9_16 120.5(6) . . ? O8_16 N6_16 O9_16 115.9(6) . . ? O10_17 N7_17 O8_17 123.9(6) . . ? O10_17 N7_17 O9_17 119.2(6) . . ? O8_17 N7_17 O9_17 116.9(5) . . ? O8_18 N8_18 O10_18 122.4(7) . . ? O8_18 N8_18 O9_18 119.7(6) . . ? O10_18 N8_18 O9_18 117.8(6) . . ? O10_19 N9_19 O9_19 122.7(6) . . ? O10_19 N9_19 O8_19 119.7(6) . . ? O9_19 N9_19 O8_19 117.6(6) . . ? O10_20 N10_20 O8_20 119.1(6) . . ? O10_20 N10_20 O9_20 121.1(6) . . ? O8_20 N10_20 O9_20 119.8(6) . . ? O10_21 N11_21 O9_21 122.3(7) . . ? O10_21 N11_21 O8_21 120.0(7) . . ? O9_21 N11_21 O8_21 117.7(6) . . ? O9_22 N12_22 O10_22 122.0(7) . . ? O9_22 N12_22 O8_22 119.1(6) . . ? O10_22 N12_22 O8_22 118.9(6) . . ? O9_23 N13_23 O10_23 119.7(6) . . ? O9_23 N13_23 O8_23 119.4(6) . . ? O10_23 N13_23 O8_23 120.9(6) . . ? O10_24 N14_24 O9_24 123.1(6) . . ? O10_24 N14_24 O8_24 119.7(6) . . ? O9_24 N14_24 O8_24 117.3(6) . . ? O9_25 N15_25 O10_25 120.8(6) . . ? O9_25 N15_25 O8_25 120.2(5) . . ? O10_25 N15_25 O8_25 119.0(6) . . ? O10_26 N16_26 O9_26 120.5(7) . . ? O10_26 N16_26 O8_26 120.8(7) . . ? O9_26 N16_26 O8_26 118.7(6) . . ? 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 O6_1 Fe1_1 O1_1 C1_1 116.2(4) . . . . ? O7_1 Fe1_1 O1_1 C1_1 -65.6(4) . . . . ? O5_1 Fe1_1 O1_1 C1_1 -156.9(5) . . . . ? O2_1 Fe1_1 O1_1 C1_1 16.5(4) . . . . ? O4_1 Fe1_1 O1_1 C1_1 -151.6(4) . . . . ? O3_1 Fe1_1 O1_1 C1_1 35.4(6) . . . . ? O6_1 Fe1_1 O1_1 C10_1 -117.3(5) . . . . ? O7_1 Fe1_1 O1_1 C10_1 60.9(5) . . . . ? O5_1 Fe1_1 O1_1 C10_1 -30.4(4) . . . . ? O2_1 Fe1_1 O1_1 C10_1 142.9(5) . . . . ? O4_1 Fe1_1 O1_1 C10_1 -25.2(6) . . . . ? O3_1 Fe1_1 O1_1 C10_1 161.9(4) . . . . ? O6_1 Fe1_1 O2_1 C2_1 -69.3(5) . . . . ? O7_1 Fe1_1 O2_1 C2_1 109.0(5) . . . . ? O5_1 Fe1_1 O2_1 C2_1 27.9(6) . . . . ? O4_1 Fe1_1 O2_1 C2_1 -175.3(4) . . . . ? O1_1 Fe1_1 O2_1 C2_1 17.2(5) . . . . ? O3_1 Fe1_1 O2_1 C2_1 -151.4(5) . . . . ? O6_1 Fe1_1 O2_1 C3_1 62.4(4) . . . . ? O7_1 Fe1_1 O2_1 C3_1 -119.4(5) . . . . ? O5_1 Fe1_1 O2_1 C3_1 159.5(4) . . . . ? O4_1 Fe1_1 O2_1 C3_1 -43.6(6) . . . . ? O1_1 Fe1_1 O2_1 C3_1 148.9(5) . . . . ? O3_1 Fe1_1 O2_1 C3_1 -19.8(4) . . . . ? O6_1 Fe1_1 O3_1 C5_1 115.9(5) . . . . ? O7_1 Fe1_1 O3_1 C5_1 -63.3(5) . . . . ? O5_1 Fe1_1 O3_1 C5_1 37.7(6) . . . . ? O2_1 Fe1_1 O3_1 C5_1 -143.0(5) . . . . ? O4_1 Fe1_1 O3_1 C5_1 22.6(5) . . . . ? O1_1 Fe1_1 O3_1 C5_1 -161.9(5) . . . . ? O6_1 Fe1_1 O3_1 C4_1 -115.2(4) . . . . ? O7_1 Fe1_1 O3_1 C4_1 65.6(4) . . . . ? O5_1 Fe1_1 O3_1 C4_1 166.5(4) . . . . ? O2_1 Fe1_1 O3_1 C4_1 -14.1(4) . . . . ? O4_1 Fe1_1 O3_1 C4_1 151.4(4) . . . . ? O1_1 Fe1_1 O3_1 C4_1 -33.1(6) . . . . ? O6_1 Fe1_1 O4_1 C6_1 -72.5(5) . . . . ? O7_1 Fe1_1 O4_1 C6_1 109.7(5) . . . . ? O5_1 Fe1_1 O4_1 C6_1 -158.5(5) . . . . ? O2_1 Fe1_1 O4_1 C6_1 35.8(6) . . . . ? O1_1 Fe1_1 O4_1 C6_1 -163.8(4) . . . . ? O3_1 Fe1_1 O4_1 C6_1 12.0(5) . . . . ? O6_1 Fe1_1 O4_1 C7_1 57.7(4) . . . . ? O7_1 Fe1_1 O4_1 C7_1 -120.1(4) . . . . ? O5_1 Fe1_1 O4_1 C7_1 -28.3(4) . . . . ? O2_1 Fe1_1 O4_1 C7_1 166.0(4) . . . . ? O1_1 Fe1_1 O4_1 C7_1 -33.6(5) . . . . ? O3_1 Fe1_1 O4_1 C7_1 142.1(4) . . . . ? O6_1 Fe1_1 O5_1 C9_1 91.8(5) . . . . ? O7_1 Fe1_1 O5_1 C9_1 -87.6(5) . . . . ? O2_1 Fe1_1 O5_1 C9_1 -9.4(7) . . . . ? O4_1 Fe1_1 O5_1 C9_1 -175.2(5) . . . . ? O1_1 Fe1_1 O5_1 C9_1 1.3(5) . . . . ? O3_1 Fe1_1 O5_1 C9_1 169.5(5) . . . . ? O6_1 Fe1_1 O5_1 C8_1 -92.0(5) . . . . ? O7_1 Fe1_1 O5_1 C8_1 88.5(5) . . . . ? O2_1 Fe1_1 O5_1 C8_1 166.8(5) . . . . ? O4_1 Fe1_1 O5_1 C8_1 1.0(5) . . . . ? O1_1 Fe1_1 O5_1 C8_1 177.5(5) . . . . ? O3_1 Fe1_1 O5_1 C8_1 -14.3(7) . . . . ? C10_1 O1_1 C1_1 C2_1 -171.7(6) . . . . ? Fe1_1 O1_1 C1_1 C2_1 -45.1(6) . . . . ? C3_1 O2_1 C2_1 C1_1 -176.6(7) . . . . ? Fe1_1 O2_1 C2_1 C1_1 -45.8(8) . . . . ? O1_1 C1_1 C2_1 O2_1 58.2(8) . . . . ? C2_1 O2_1 C3_1 C4_1 179.9(7) . . . . ? Fe1_1 O2_1 C3_1 C4_1 48.6(7) . . . . ? C5_1 O3_1 C4_1 C3_1 171.6(6) . . . . ? Fe1_1 O3_1 C4_1 C3_1 44.3(6) . . . . ? O2_1 C3_1 C4_1 O3_1 -59.8(7) . . . . ? C4_1 O3_1 C5_1 C6_1 -178.8(5) . . . . ? Fe1_1 O3_1 C5_1 C6_1 -50.9(6) . . . . ? C7_1 O4_1 C6_1 C5_1 -171.8(6) . . . . ? Fe1_1 O4_1 C6_1 C5_1 -41.8(7) . . . . ? O3_1 C5_1 C6_1 O4_1 60.1(7) . . . . ? C6_1 O4_1 C7_1 C8_1 -179.2(5) . . . . ? Fe1_1 O4_1 C7_1 C8_1 50.3(6) . . . . ? C9_1 O5_1 C8_1 C7_1 -159.5(6) . . . . ? Fe1_1 O5_1 C8_1 C7_1 24.2(7) . . . . ? O4_1 C7_1 C8_1 O5_1 -45.9(7) . . . . ? C8_1 O5_1 C9_1 C10_1 -150.5(6) . . . . ? Fe1_1 O5_1 C9_1 C10_1 25.8(7) . . . . ? C1_1 O1_1 C10_1 C9_1 179.8(6) . . . . ? Fe1_1 O1_1 C10_1 C9_1 52.5(6) . . . . ? O5_1 C9_1 C10_1 O1_1 -48.8(7) . . . . ? O7_2 Fe2_2 O1_2 C10_2 -61.9(5) . . . . ? O6_2 Fe2_2 O1_2 C10_2 115.5(5) . . . . ? O5_2 Fe2_2 O1_2 C10_2 27.6(5) . . . . ? O2_2 Fe2_2 O1_2 C10_2 -144.8(5) . . . . ? O4_2 Fe2_2 O1_2 C10_2 24.9(6) . . . . ? O3_2 Fe2_2 O1_2 C10_2 -163.6(4) . . . . ? O7_2 Fe2_2 O1_2 C1_2 67.4(4) . . . . ? O6_2 Fe2_2 O1_2 C1_2 -115.2(4) . . . . ? O5_2 Fe2_2 O1_2 C1_2 156.9(5) . . . . ? O2_2 Fe2_2 O1_2 C1_2 -15.5(4) . . . . ? O4_2 Fe2_2 O1_2 C1_2 154.2(4) . . . . ? O3_2 Fe2_2 O1_2 C1_2 -34.3(6) . . . . ? O7_2 Fe2_2 O2_2 C3_2 118.3(4) . . . . ? O6_2 Fe2_2 O2_2 C3_2 -63.0(4) . . . . ? O5_2 Fe2_2 O2_2 C3_2 -162.3(4) . . . . ? O4_2 Fe2_2 O2_2 C3_2 40.7(6) . . . . ? O3_2 Fe2_2 O2_2 C3_2 18.6(4) . . . . ? O1_2 Fe2_2 O2_2 C3_2 -150.3(5) . . . . ? O7_2 Fe2_2 O2_2 C2_2 -108.8(5) . . . . ? O6_2 Fe2_2 O2_2 C2_2 69.9(5) . . . . ? O5_2 Fe2_2 O2_2 C2_2 -29.4(6) . . . . ? O4_2 Fe2_2 O2_2 C2_2 173.6(4) . . . . ? O3_2 Fe2_2 O2_2 C2_2 151.5(5) . . . . ? O1_2 Fe2_2 O2_2 C2_2 -17.4(4) . . . . ? O7_2 Fe2_2 O3_2 C4_2 -65.0(4) . . . . ? O6_2 Fe2_2 O3_2 C4_2 116.8(4) . . . . ? O5_2 Fe2_2 O3_2 C4_2 -163.6(4) . . . . ? O2_2 Fe2_2 O3_2 C4_2 15.4(4) . . . . ? O4_2 Fe2_2 O3_2 C4_2 -151.4(4) . . . . ? O1_2 Fe2_2 O3_2 C4_2 34.2(6) . . . . ? O7_2 Fe2_2 O3_2 C5_2 64.9(5) . . . . ? O6_2 Fe2_2 O3_2 C5_2 -113.3(5) . . . . ? O5_2 Fe2_2 O3_2 C5_2 -33.7(6) . . . . ? O2_2 Fe2_2 O3_2 C5_2 145.4(5) . . . . ? O4_2 Fe2_2 O3_2 C5_2 -21.4(5) . . . . ? O1_2 Fe2_2 O3_2 C5_2 164.1(4) . . . . ? O7_2 Fe2_2 O4_2 C7_2 119.9(4) . . . . ? O6_2 Fe2_2 O4_2 C7_2 -57.7(4) . . . . ? O5_2 Fe2_2 O4_2 C7_2 30.1(4) . . . . ? O2_2 Fe2_2 O4_2 C7_2 -164.2(4) . . . . ? O3_2 Fe2_2 O4_2 C7_2 -142.1(4) . . . . ? O1_2 Fe2_2 O4_2 C7_2 32.8(5) . . . . ? O7_2 Fe2_2 O4_2 C6_2 -109.0(5) . . . . ? O6_2 Fe2_2 O4_2 C6_2 73.4(5) . . . . ? O5_2 Fe2_2 O4_2 C6_2 161.2(5) . . . . ? O2_2 Fe2_2 O4_2 C6_2 -33.1(6) . . . . ? O3_2 Fe2_2 O4_2 C6_2 -11.0(4) . . . . ? O1_2 Fe2_2 O4_2 C6_2 163.9(4) . . . . ? O7_2 Fe2_2 O5_2 C8_2 -90.6(5) . . . . ? O6_2 Fe2_2 O5_2 C8_2 89.1(5) . . . . ? O2_2 Fe2_2 O5_2 C8_2 -167.9(5) . . . . ? O4_2 Fe2_2 O5_2 C8_2 -1.9(5) . . . . ? O3_2 Fe2_2 O5_2 C8_2 10.6(6) . . . . ? O1_2 Fe2_2 O5_2 C8_2 179.9(5) . . . . ? O7_2 Fe2_2 O5_2 C9_2 92.4(5) . . . . ? O6_2 Fe2_2 O5_2 C9_2 -88.0(5) . . . . ? O2_2 Fe2_2 O5_2 C9_2 15.0(6) . . . . ? O4_2 Fe2_2 O5_2 C9_2 -178.9(5) . . . . ? O3_2 Fe2_2 O5_2 C9_2 -166.5(5) . . . . ? O1_2 Fe2_2 O5_2 C9_2 2.9(5) . . . . ? C10_2 O1_2 C1_2 C2_2 172.5(6) . . . . ? Fe2_2 O1_2 C1_2 C2_2 44.1(6) . . . . ? C3_2 O2_2 C2_2 C1_2 177.7(6) . . . . ? Fe2_2 O2_2 C2_2 C1_2 45.3(7) . . . . ? O1_2 C1_2 C2_2 O2_2 -56.9(8) . . . . ? C2_2 O2_2 C3_2 C4_2 179.2(7) . . . . ? Fe2_2 O2_2 C3_2 C4_2 -47.7(7) . . . . ? C5_2 O3_2 C4_2 C3_2 -172.0(5) . . . . ? Fe2_2 O3_2 C4_2 C3_2 -44.3(6) . . . . ? O2_2 C3_2 C4_2 O3_2 59.3(7) . . . . ? C4_2 O3_2 C5_2 C6_2 178.7(5) . . . . ? Fe2_2 O3_2 C5_2 C6_2 50.2(6) . . . . ? C7_2 O4_2 C6_2 C5_2 170.7(6) . . . . ? Fe2_2 O4_2 C6_2 C5_2 40.8(7) . . . . ? O3_2 C5_2 C6_2 O4_2 -58.7(7) . . . . ? C6_2 O4_2 C7_2 C8_2 176.1(5) . . . . ? Fe2_2 O4_2 C7_2 C8_2 -52.9(6) . . . . ? C9_2 O5_2 C8_2 C7_2 152.8(6) . . . . ? Fe2_2 O5_2 C8_2 C7_2 -24.3(7) . . . . ? O4_2 C7_2 C8_2 O5_2 47.9(7) . . . . ? C8_2 O5_2 C9_2 C10_2 152.7(6) . . . . ? Fe2_2 O5_2 C9_2 C10_2 -30.2(7) . . . . ? C1_2 O1_2 C10_2 C9_2 179.0(6) . . . . ? Fe2_2 O1_2 C10_2 C9_2 -52.1(6) . . . . ? O5_2 C9_2 C10_2 O1_2 51.3(7) . . . . ? Fe9_9 O6_3 Fe3_3 O5_3 8(2) . . . . ? Fe9_9 O6_3 Fe3_3 O3_3 -137(2) . . . . ? Fe9_9 O6_3 Fe3_3 O4_3 -63(2) . . . . ? Fe9_9 O6_3 Fe3_3 O1_3 80(2) . . . . ? Fe9_9 O6_3 Fe3_3 O2_3 152(2) . . . . ? Fe9_9 O7_3 Fe3_3 O5_3 -8(2) . . . . ? Fe9_9 O7_3 Fe3_3 O3_3 136(2) . . . . ? Fe9_9 O7_3 Fe3_3 O4_3 63(2) . . . . ? Fe9_9 O7_3 Fe3_3 O1_3 -79(2) . . . . ? Fe9_9 O7_3 Fe3_3 O2_3 -152(2) . . . . ? O6_3 Fe3_3 O1_3 C10_3 -112.9(4) . . . . ? O7_3 Fe3_3 O1_3 C10_3 64.0(4) . . . . ? O5_3 Fe3_3 O1_3 C10_3 -23.6(4) . . . . ? O3_3 Fe3_3 O1_3 C10_3 167.0(4) . . . . ? O4_3 Fe3_3 O1_3 C10_3 -25.8(5) . . . . ? O2_3 Fe3_3 O1_3 C10_3 144.6(4) . . . . ? O6_3 Fe3_3 O1_3 C1_3 118.7(4) . . . . ? O7_3 Fe3_3 O1_3 C1_3 -64.4(4) . . . . ? O5_3 Fe3_3 O1_3 C1_3 -152.1(4) . . . . ? O3_3 Fe3_3 O1_3 C1_3 38.6(5) . . . . ? O4_3 Fe3_3 O1_3 C1_3 -154.2(4) . . . . ? O2_3 Fe3_3 O1_3 C1_3 16.2(3) . . . . ? O6_3 Fe3_3 O2_3 C2_3 -68.0(4) . . . . ? O7_3 Fe3_3 O2_3 C2_3 110.6(4) . . . . ? O5_3 Fe3_3 O2_3 C2_3 35.7(5) . . . . ? O3_3 Fe3_3 O2_3 C2_3 -149.3(4) . . . . ? O4_3 Fe3_3 O2_3 C2_3 -172.9(4) . . . . ? O1_3 Fe3_3 O2_3 C2_3 17.0(4) . . . . ? O6_3 Fe3_3 O2_3 C3_3 63.2(4) . . . . ? O7_3 Fe3_3 O2_3 C3_3 -118.2(4) . . . . ? O5_3 Fe3_3 O2_3 C3_3 166.8(4) . . . . ? O3_3 Fe3_3 O2_3 C3_3 -18.1(4) . . . . ? O4_3 Fe3_3 O2_3 C3_3 -41.8(5) . . . . ? O1_3 Fe3_3 O2_3 C3_3 148.2(4) . . . . ? O6_3 Fe3_3 O3_3 C5_3 112.3(4) . . . . ? O7_3 Fe3_3 O3_3 C5_3 -65.5(4) . . . . ? O5_3 Fe3_3 O3_3 C5_3 30.8(5) . . . . ? O4_3 Fe3_3 O3_3 C5_3 21.6(4) . . . . ? O1_3 Fe3_3 O3_3 C5_3 -166.5(4) . . . . ? O2_3 Fe3_3 O3_3 C5_3 -144.2(4) . . . . ? O6_3 Fe3_3 O3_3 C4_3 -118.7(4) . . . . ? O7_3 Fe3_3 O3_3 C4_3 63.5(4) . . . . ? O5_3 Fe3_3 O3_3 C4_3 159.8(4) . . . . ? O4_3 Fe3_3 O3_3 C4_3 150.6(4) . . . . ? O1_3 Fe3_3 O3_3 C4_3 -37.5(5) . . . . ? O2_3 Fe3_3 O3_3 C4_3 -15.1(3) . . . . ? O6_3 Fe3_3 O4_3 C7_3 57.4(4) . . . . ? O7_3 Fe3_3 O4_3 C7_3 -119.8(3) . . . . ? O5_3 Fe3_3 O4_3 C7_3 -31.6(3) . . . . ? O3_3 Fe3_3 O4_3 C7_3 142.7(4) . . . . ? O1_3 Fe3_3 O4_3 C7_3 -29.4(5) . . . . ? O2_3 Fe3_3 O4_3 C7_3 166.2(4) . . . . ? O6_3 Fe3_3 O4_3 C6_3 -73.2(4) . . . . ? O7_3 Fe3_3 O4_3 C6_3 109.6(4) . . . . ? O5_3 Fe3_3 O4_3 C6_3 -162.2(4) . . . . ? O3_3 Fe3_3 O4_3 C6_3 12.1(4) . . . . ? O1_3 Fe3_3 O4_3 C6_3 -160.0(4) . . . . ? O2_3 Fe3_3 O4_3 C6_3 35.6(5) . . . . ? O6_3 Fe3_3 O5_3 C9_3 82.2(4) . . . . ? O7_3 Fe3_3 O5_3 C9_3 -98.3(4) . . . . ? O3_3 Fe3_3 O5_3 C9_3 162.5(4) . . . . ? O4_3 Fe3_3 O5_3 C9_3 171.9(5) . . . . ? O1_3 Fe3_3 O5_3 C9_3 -6.7(4) . . . . ? O2_3 Fe3_3 O5_3 C9_3 -25.5(6) . . . . ? O6_3 Fe3_3 O5_3 C8_3 -83.8(4) . . . . ? O7_3 Fe3_3 O5_3 C8_3 95.7(4) . . . . ? O3_3 Fe3_3 O5_3 C8_3 -3.4(6) . . . . ? O4_3 Fe3_3 O5_3 C8_3 5.9(4) . . . . ? O1_3 Fe3_3 O5_3 C8_3 -172.7(5) . . . . ? O2_3 Fe3_3 O5_3 C8_3 168.5(4) . . . . ? C10_3 O1_3 C1_3 C2_3 -173.2(5) . . . . ? Fe3_3 O1_3 C1_3 C2_3 -45.1(5) . . . . ? C3_3 O2_3 C2_3 C1_3 -176.3(5) . . . . ? Fe3_3 O2_3 C2_3 C1_3 -45.7(6) . . . . ? O1_3 C1_3 C2_3 O2_3 58.8(6) . . . . ? C2_3 O2_3 C3_3 C4_3 176.9(6) . . . . ? Fe3_3 O2_3 C3_3 C4_3 46.4(6) . . . . ? C5_3 O3_3 C4_3 C3_3 171.6(5) . . . . ? Fe3_3 O3_3 C4_3 C3_3 43.9(5) . . . . ? O2_3 C3_3 C4_3 O3_3 -57.8(6) . . . . ? C4_3 O3_3 C5_3 C6_3 -179.4(4) . . . . ? Fe3_3 O3_3 C5_3 C6_3 -50.2(5) . . . . ? C7_3 O4_3 C6_3 C5_3 -171.2(5) . . . . ? Fe3_3 O4_3 C6_3 C5_3 -41.6(6) . . . . ? O3_3 C5_3 C6_3 O4_3 59.8(6) . . . . ? C6_3 O4_3 C7_3 C8_3 -178.0(5) . . . . ? Fe3_3 O4_3 C7_3 C8_3 52.0(5) . . . . ? C9_3 O5_3 C8_3 C7_3 -147.9(5) . . . . ? Fe3_3 O5_3 C8_3 C7_3 18.4(6) . . . . ? O4_3 C7_3 C8_3 O5_3 -43.8(6) . . . . ? C8_3 O5_3 C9_3 C10_3 -160.0(5) . . . . ? Fe3_3 O5_3 C9_3 C10_3 33.4(6) . . . . ? C1_3 O1_3 C10_3 C9_3 176.7(5) . . . . ? Fe3_3 O1_3 C10_3 C9_3 48.4(5) . . . . ? O5_3 C9_3 C10_3 O1_3 -51.2(6) . . . . ? Fe3_3 O7_3 Fe9_9 O5_9 -7(2) . . . . ? Fe3_3 O7_3 Fe9_9 O3_9 136(2) . . . . ? Fe3_3 O7_3 Fe9_9 O2_9 -151(2) . . . . ? Fe3_3 O7_3 Fe9_9 O1_9 -81(2) . . . . ? Fe3_3 O7_3 Fe9_9 O4_9 64(2) . . . . ? Fe3_3 O6_3 Fe9_9 O5_9 7(2) . . . . ? Fe3_3 O6_3 Fe9_9 O3_9 -136(2) . . . . ? Fe3_3 O6_3 Fe9_9 O2_9 152(2) . . . . ? Fe3_3 O6_3 Fe9_9 O1_9 81(2) . . . . ? Fe3_3 O6_3 Fe9_9 O4_9 -64(2) . . . . ? O7_3 Fe9_9 O1_9 C10_9 111.2(3) . . . . ? O5_9 Fe9_9 O1_9 C10_9 26.5 . . . . ? O6_3 Fe9_9 O1_9 C10_9 -61.3(3) . . . . ? O3_9 Fe9_9 O1_9 C10_9 -162.3 . . . . ? O2_9 Fe9_9 O1_9 C10_9 -147.7 . . . . ? O4_9 Fe9_9 O1_9 C10_9 26.1 . . . . ? O7_3 Fe9_9 O1_9 C1_9 -119.4(3) . . . . ? O5_9 Fe9_9 O1_9 C1_9 156.0 . . . . ? O6_3 Fe9_9 O1_9 C1_9 68.1(3) . . . . ? O3_9 Fe9_9 O1_9 C1_9 -32.8 . . . . ? O2_9 Fe9_9 O1_9 C1_9 -18.3 . . . . ? O4_9 Fe9_9 O1_9 C1_9 155.5 . . . . ? O7_3 Fe9_9 O2_9 C3_9 -69.3(4) . . . . ? O5_9 Fe9_9 O2_9 C3_9 -164.0 . . . . ? O6_3 Fe9_9 O2_9 C3_9 114.4(3) . . . . ? O3_9 Fe9_9 O2_9 C3_9 16.4 . . . . ? O1_9 Fe9_9 O2_9 C3_9 -154.5 . . . . ? O4_9 Fe9_9 O2_9 C3_9 31.7 . . . . ? O7_3 Fe9_9 O2_9 C2_9 72.3(4) . . . . ? O5_9 Fe9_9 O2_9 C2_9 -22.4 . . . . ? O6_3 Fe9_9 O2_9 C2_9 -104.0(3) . . . . ? O3_9 Fe9_9 O2_9 C2_9 158.0 . . . . ? O1_9 Fe9_9 O2_9 C2_9 -12.9 . . . . ? O4_9 Fe9_9 O2_9 C2_9 173.3 . . . . ? O7_3 Fe9_9 O3_9 C5_9 -107.7(3) . . . . ? O5_9 Fe9_9 O3_9 C5_9 -28.2 . . . . ? O6_3 Fe9_9 O3_9 C5_9 67.0(3) . . . . ? O2_9 Fe9_9 O3_9 C5_9 151.4 . . . . ? O1_9 Fe9_9 O3_9 C5_9 165.8 . . . . ? O4_9 Fe9_9 O3_9 C5_9 -19.3 . . . . ? O7_3 Fe9_9 O3_9 C4_9 116.8(3) . . . . ? O5_9 Fe9_9 O3_9 C4_9 -163.8 . . . . ? O6_3 Fe9_9 O3_9 C4_9 -68.5(3) . . . . ? O2_9 Fe9_9 O3_9 C4_9 15.9 . . . . ? O1_9 Fe9_9 O3_9 C4_9 30.3 . . . . ? O4_9 Fe9_9 O3_9 C4_9 -154.8 . . . . ? O7_3 Fe9_9 O4_9 C6_9 75.6(3) . . . . ? O5_9 Fe9_9 O4_9 C6_9 160.5 . . . . ? O6_3 Fe9_9 O4_9 C6_9 -111.2(3) . . . . ? O3_9 Fe9_9 O4_9 C6_9 -13.8 . . . . ? O2_9 Fe9_9 O4_9 C6_9 -29.1 . . . . ? O1_9 Fe9_9 O4_9 C6_9 160.9 . . . . ? O7_3 Fe9_9 O4_9 C7_9 -58.6(3) . . . . ? O5_9 Fe9_9 O4_9 C7_9 26.2 . . . . ? O6_3 Fe9_9 O4_9 C7_9 114.5(3) . . . . ? O3_9 Fe9_9 O4_9 C7_9 -148.1 . . . . ? O2_9 Fe9_9 O4_9 C7_9 -163.4 . . . . ? O1_9 Fe9_9 O4_9 C7_9 26.6 . . . . ? O7_3 Fe9_9 O5_9 C9_9 -87.1(3) . . . . ? O6_3 Fe9_9 O5_9 C9_9 93.8(3) . . . . ? O3_9 Fe9_9 O5_9 C9_9 -168.0 . . . . ? O2_9 Fe9_9 O5_9 C9_9 12.6 . . . . ? O1_9 Fe9_9 O5_9 C9_9 3.2 . . . . ? O4_9 Fe9_9 O5_9 C9_9 -177.1 . . . . ? O7_3 Fe9_9 O5_9 C8_9 89.0(3) . . . . ? O6_3 Fe9_9 O5_9 C8_9 -90.1(4) . . . . ? O3_9 Fe9_9 O5_9 C8_9 8.1 . . . . ? O2_9 Fe9_9 O5_9 C8_9 -171.3 . . . . ? O1_9 Fe9_9 O5_9 C8_9 179.3 . . . . ? O4_9 Fe9_9 O5_9 C8_9 -0.9 . . . . ? C10_9 O1_9 C1_9 C2_9 174.7 . . . . ? Fe9_9 O1_9 C1_9 C2_9 46.0 . . . . ? O1_9 C1_9 C2_9 O2_9 -53.0 . . . . ? C3_9 O2_9 C2_9 C1_9 -177.9 . . . . ? Fe9_9 O2_9 C2_9 C1_9 40.4 . . . . ? C2_9 O2_9 C3_9 C4_9 174.7 . . . . ? Fe9_9 O2_9 C3_9 C4_9 -43.0 . . . . ? C5_9 O3_9 C4_9 C3_9 -178.8 . . . . ? Fe9_9 O3_9 C4_9 C3_9 -43.2 . . . . ? O2_9 C3_9 C4_9 O3_9 53.9 . . . . ? C4_9 O3_9 C5_9 C6_9 -178.8 . . . . ? Fe9_9 O3_9 C5_9 C6_9 45.8 . . . . ? C7_9 O4_9 C6_9 C5_9 172.9 . . . . ? Fe9_9 O4_9 C6_9 C5_9 39.8 . . . . ? O3_9 C5_9 C6_9 O4_9 -54.5 . . . . ? C6_9 O4_9 C7_9 C8_9 178.7 . . . . ? Fe9_9 O4_9 C7_9 C8_9 -47.1 . . . . ? O4_9 C7_9 C8_9 O5_9 43.9 . . . . ? C9_9 O5_9 C8_9 C7_9 152.2 . . . . ? Fe9_9 O5_9 C8_9 C7_9 -24.0 . . . . ? C8_9 O5_9 C9_9 C10_9 153.9 . . . . ? Fe9_9 O5_9 C9_9 C10_9 -29.8 . . . . ? C1_9 O1_9 C10_9 C9_9 -178.9 . . . . ? Fe9_9 O1_9 C10_9 C9_9 -48.4 . . . . ? O5_9 C9_9 C10_9 O1_9 49.4 . . . . ? O7_4 Fe4_4 O1_4 C1_4 -65.7(4) . . . . ? O6_4 Fe4_4 O1_4 C1_4 115.8(4) . . . . ? O5_4 Fe4_4 O1_4 C1_4 -153.8(4) . . . . ? O2_4 Fe4_4 O1_4 C1_4 16.9(4) . . . . ? O3_4 Fe4_4 O1_4 C1_4 38.3(6) . . . . ? O4_4 Fe4_4 O1_4 C1_4 -154.8(4) . . . . ? O7_4 Fe4_4 O1_4 C10_4 62.4(4) . . . . ? O6_4 Fe4_4 O1_4 C10_4 -116.1(4) . . . . ? O5_4 Fe4_4 O1_4 C10_4 -25.7(4) . . . . ? O2_4 Fe4_4 O1_4 C10_4 144.9(4) . . . . ? O3_4 Fe4_4 O1_4 C10_4 166.4(4) . . . . ? O4_4 Fe4_4 O1_4 C10_4 -26.7(5) . . . . ? O7_4 Fe4_4 O2_4 C2_4 110.6(4) . . . . ? O6_4 Fe4_4 O2_4 C2_4 -68.6(4) . . . . ? O5_4 Fe4_4 O2_4 C2_4 32.4(6) . . . . ? O3_4 Fe4_4 O2_4 C2_4 -149.6(5) . . . . ? O4_4 Fe4_4 O2_4 C2_4 -171.2(4) . . . . ? O1_4 Fe4_4 O2_4 C2_4 17.5(4) . . . . ? O7_4 Fe4_4 O2_4 C3_4 -116.8(4) . . . . ? O6_4 Fe4_4 O2_4 C3_4 63.9(4) . . . . ? O5_4 Fe4_4 O2_4 C3_4 164.9(4) . . . . ? O3_4 Fe4_4 O2_4 C3_4 -17.0(4) . . . . ? O4_4 Fe4_4 O2_4 C3_4 -38.7(6) . . . . ? O1_4 Fe4_4 O2_4 C3_4 150.1(4) . . . . ? O7_4 Fe4_4 O3_4 C5_4 -65.9(5) . . . . ? O6_4 Fe4_4 O3_4 C5_4 113.0(5) . . . . ? O5_4 Fe4_4 O3_4 C5_4 31.5(6) . . . . ? O2_4 Fe4_4 O3_4 C5_4 -146.5(5) . . . . ? O4_4 Fe4_4 O3_4 C5_4 20.4(5) . . . . ? O1_4 Fe4_4 O3_4 C5_4 -167.9(4) . . . . ? O7_4 Fe4_4 O3_4 C4_4 63.8(4) . . . . ? O6_4 Fe4_4 O3_4 C4_4 -117.3(4) . . . . ? O5_4 Fe4_4 O3_4 C4_4 161.3(4) . . . . ? O2_4 Fe4_4 O3_4 C4_4 -16.8(4) . . . . ? O4_4 Fe4_4 O3_4 C4_4 150.2(4) . . . . ? O1_4 Fe4_4 O3_4 C4_4 -38.2(5) . . . . ? O7_4 Fe4_4 O4_4 C6_4 111.5(4) . . . . ? O6_4 Fe4_4 O4_4 C6_4 -69.9(5) . . . . ? O5_4 Fe4_4 O4_4 C6_4 -159.6(5) . . . . ? O2_4 Fe4_4 O4_4 C6_4 35.1(6) . . . . ? O3_4 Fe4_4 O4_4 C6_4 13.4(4) . . . . ? O1_4 Fe4_4 O4_4 C6_4 -158.6(4) . . . . ? O7_4 Fe4_4 O4_4 C7_4 -119.3(4) . . . . ? O6_4 Fe4_4 O4_4 C7_4 59.3(4) . . . . ? O5_4 Fe4_4 O4_4 C7_4 -30.4(4) . . . . ? O2_4 Fe4_4 O4_4 C7_4 164.3(4) . . . . ? O3_4 Fe4_4 O4_4 C7_4 142.6(4) . . . . ? O1_4 Fe4_4 O4_4 C7_4 -29.4(5) . . . . ? O7_4 Fe4_4 O5_4 C9_4 -96.0(5) . . . . ? O6_4 Fe4_4 O5_4 C9_4 84.1(5) . . . . ? O2_4 Fe4_4 O5_4 C9_4 -19.5(6) . . . . ? O3_4 Fe4_4 O5_4 C9_4 163.6(4) . . . . ? O4_4 Fe4_4 O5_4 C9_4 174.8(5) . . . . ? O1_4 Fe4_4 O5_4 C9_4 -4.5(5) . . . . ? O7_4 Fe4_4 O5_4 C8_4 92.9(5) . . . . ? O6_4 Fe4_4 O5_4 C8_4 -86.9(5) . . . . ? O2_4 Fe4_4 O5_4 C8_4 169.5(4) . . . . ? O3_4 Fe4_4 O5_4 C8_4 -7.5(6) . . . . ? O4_4 Fe4_4 O5_4 C8_4 3.8(4) . . . . ? O1_4 Fe4_4 O5_4 C8_4 -175.6(5) . . . . ? C10_4 O1_4 C1_4 C2_4 -173.3(5) . . . . ? Fe4_4 O1_4 C1_4 C2_4 -45.3(6) . . . . ? C3_4 O2_4 C2_4 C1_4 -179.2(6) . . . . ? Fe4_4 O2_4 C2_4 C1_4 -46.6(7) . . . . ? O1_4 C1_4 C2_4 O2_4 58.7(7) . . . . ? C2_4 O2_4 C3_4 C4_4 178.4(6) . . . . ? Fe4_4 O2_4 C3_4 C4_4 45.6(6) . . . . ? C5_4 O3_4 C4_4 C3_4 175.2(5) . . . . ? Fe4_4 O3_4 C4_4 C3_4 46.1(6) . . . . ? O2_4 C3_4 C4_4 O3_4 -59.0(7) . . . . ? C4_4 O3_4 C5_4 C6_4 -176.7(5) . . . . ? Fe4_4 O3_4 C5_4 C6_4 -48.0(6) . . . . ? C7_4 O4_4 C6_4 C5_4 -171.4(5) . . . . ? Fe4_4 O4_4 C6_4 C5_4 -42.7(6) . . . . ? O3_4 C5_4 C6_4 O4_4 58.8(7) . . . . ? C6_4 O4_4 C7_4 C8_4 -179.7(5) . . . . ? Fe4_4 O4_4 C7_4 C8_4 51.3(6) . . . . ? C9_4 O5_4 C8_4 C7_4 -149.5(6) . . . . ? Fe4_4 O5_4 C8_4 C7_4 21.6(7) . . . . ? O4_4 C7_4 C8_4 O5_4 -45.4(7) . . . . ? C8_4 O5_4 C9_4 C10_4 -156.8(5) . . . . ? Fe4_4 O5_4 C9_4 C10_4 32.0(7) . . . . ? C1_4 O1_4 C10_4 C9_4 178.1(6) . . . . ? Fe4_4 O1_4 C10_4 C9_4 49.8(6) . . . . ? O5_4 C9_4 C10_4 O1_4 -51.1(7) . . . . ? O7_5 Fe5_5 O1_5 C10_5 -62.3(5) . . . . ? O6_5 Fe5_5 O1_5 C10_5 115.2(5) . . . . ? O5_5 Fe5_5 O1_5 C10_5 29.1(5) . . . . ? O2_5 Fe5_5 O1_5 C10_5 -145.1(5) . . . . ? O4_5 Fe5_5 O1_5 C10_5 22.9(6) . . . . ? O3_5 Fe5_5 O1_5 C10_5 -162.1(4) . . . . ? O7_5 Fe5_5 O1_5 C1_5 67.5(4) . . . . ? O6_5 Fe5_5 O1_5 C1_5 -114.9(4) . . . . ? O5_5 Fe5_5 O1_5 C1_5 158.9(5) . . . . ? O2_5 Fe5_5 O1_5 C1_5 -15.2(4) . . . . ? O4_5 Fe5_5 O1_5 C1_5 152.8(4) . . . . ? O3_5 Fe5_5 O1_5 C1_5 -32.2(6) . . . . ? O7_5 Fe5_5 O2_5 C2_5 -107.5(5 . . . . ? O6_5 Fe5_5 O2_5 C2_5 69.8(5) . . . . ? O5_5 Fe5_5 O2_5 C2_5 -26.6(6) . . . . ? O4_5 Fe5_5 O2_5 C2_5 175.7(4) . . . . ? O3_5 Fe5_5 O2_5 C2_5 152.6(5) . . . . ? O1_5 Fe5_5 O2_5 C2_5 -17.3(5) . . . . ? O7_5 Fe5_5 O2_5 C3_5 119.2(4) . . . . ? O6_5 Fe5_5 O2_5 C3_5 -63.5(4) . . . . ? O5_5 Fe5_5 O2_5 C3_5 -160.0(4) . . . . ? O4_5 Fe5_5 O2_5 C3_5 42.4(6) . . . . ? O3_5 Fe5_5 O2_5 C3_5 19.2(4) . . . . ? O1_5 Fe5_5 O2_5 C3_5 -150.7(5) . . . . ? O7_5 Fe5_5 O3_5 C4_5 -66.0(4) . . . . ? O6_5 Fe5_5 O3_5 C4_5 114.9(4) . . . . ? O5_5 Fe5_5 O3_5 C4_5 -166.8(4) . . . . ? O2_5 Fe5_5 O3_5 C4_5 13.9(4) . . . . ? O4_5 Fe5_5 O3_5 C4_5 -152.4(4) . . . . ? O1_5 Fe5_5 O3_5 C4_5 30.8(6) . . . . ? O7_5 Fe5_5 O3_5 C5_5 63.7(5) . . . . ? O6_5 Fe5_5 O3_5 C5_5 -115.4(5) . . . . ? O5_5 Fe5_5 O3_5 C5_5 -37.2(6) . . . . ? O2_5 Fe5_5 O3_5 C5_5 143.6(5) . . . . ? O4_5 Fe5_5 O3_5 C5_5 -22.7(5) . . . . ? O1_5 Fe5_5 O3_5 C5_5 160.5(5) . . . . ? O7_5 Fe5_5 O4_5 C7_5 119.5(4) . . . . ? O6_5 Fe5_5 O4_5 C7_5 -57.3(4) . . . . ? O5_5 Fe5_5 O4_5 C7_5 28.3(4) . . . . ? O2_5 Fe5_5 O4_5 C7_5 -165.7(4) . . . . ? O3_5 Fe5_5 O4_5 C7_5 -142.6(4) . . . . ? O1_5 Fe5_5 O4_5 C7_5 34.5(5) . . . . ? O7_5 Fe5_5 O4_5 C6_5 -107.8(5) . . . . ? O6_5 Fe5_5 O4_5 C6_5 75.4(5) . . . . ? O5_5 Fe5_5 O4_5 C6_5 161.1(5) . . . . ? O2_5 Fe5_5 O4_5 C6_5 -32.9(6) . . . . ? O3_5 Fe5_5 O4_5 C6_5 -9.8(5) . . . . ? O1_5 Fe5_5 O4_5 C6_5 167.3(4) . . . . ? O7_5 Fe5_5 O5_5 C8_5 -89.3(5) . . . . ? O6_5 Fe5_5 O5_5 C8_5 91.8(5) . . . . ? O2_5 Fe5_5 O5_5 C8_5 -167.5(5) . . . . ? O4_5 Fe5_5 O5_5 C8_5 -1.0(5) . . . . ? O3_5 Fe5_5 O5_5 C8_5 13.7(7) . . . . ? O1_5 Fe5_5 O5_5 C8_5 -176.9(5) . . . . ? O7_5 Fe5_5 O5_5 C9_5 88.3(5) . . . . ? O6_5 Fe5_5 O5_5 C9_5 -90.6(5) . . . . ? O2_5 Fe5_5 O5_5 C9_5 10.1(6) . . . . ? O4_5 Fe5_5 O5_5 C9_5 176.6(5) . . . . ? O3_5 Fe5_5 O5_5 C9_5 -168.6(4) . . . . ? O1_5 Fe5_5 O5_5 C9_5 0.7(5) . . . . ? C10_5 O1_5 C1_5 C2_5 171.6(6) . . . . ? Fe5_5 O1_5 C1_5 C2_5 43.5(7) . . . . ? C3_5 O2_5 C2_5 C1_5 177.2(7) . . . . ? Fe5_5 O2_5 C2_5 C1_5 45.6(8) . . . . ? O1_5 C1_5 C2_5 O2_5 -57.5(8) . . . . ? C2_5 O2_5 C3_5 C4_5 179.9(7) . . . . ? Fe5_5 O2_5 C3_5 C4_5 -47.8(7) . . . . ? C5_5 O3_5 C4_5 C3_5 -170.3(6) . . . . ? Fe5_5 O3_5 C4_5 C3_5 -43.0(6) . . . . ? O2_5 C3_5 C4_5 O3_5 58.8(7) . . . . ? C4_5 O3_5 C5_5 C6_5 179.5(5) . . . . ? Fe5_5 O3_5 C5_5 C6_5 50.9(6) . . . . ? C7_5 O4_5 C6_5 C5_5 171.5(6) . . . . ? Fe5_5 O4_5 C6_5 C5_5 39.3(7) . . . . ? O3_5 C5_5 C6_5 O4_5 -58.8(7) . . . . ? C6_5 O4_5 C7_5 C8_5 177.7(6) . . . . ? Fe5_5 O4_5 C7_5 C8_5 -49.9(6) . . . . ? C9_5 O5_5 C8_5 C7_5 158.1(6) . . . . ? Fe5_5 O5_5 C8_5 C7_5 -24.2(8) . . . . ? O4_5 C7_5 C8_5 O5_5 45.7(8) . . . . ? C8_5 O5_5 C9_5 C10_5 149.9(6) . . . . ? Fe5_5 O5_5 C9_5 C10_5 -27.9(7) . . . . ? C1_5 O1_5 C10_5 C9_5 177.6(6) . . . . ? Fe5_5 O1_5 C10_5 C9_5 -53.4(6) . . . . ? O5_5 C9_5 C10_5 O1_5 51.0(7) . . . . ? O7_6 Fe6_6 O1_6 C1_6 -65.5(4) . . . . ? O6_6 Fe6_6 O1_6 C1_6 117.4(4) . . . . ? O5_6 Fe6_6 O1_6 C1_6 -155.9(5) . . . . ? O3_6 Fe6_6 O1_6 C1_6 35.0(6) . . . . ? O4_6 Fe6_6 O1_6 C1_6 -152.0(4) . . . . ? O2_6 Fe6_6 O1_6 C1_6 15.9(4) . . . . ? O7_6 Fe6_6 O1_6 C10_6 62.7(5) . . . . ? O6_6 Fe6_6 O1_6 C10_6 -114.4(5) . . . . ? O5_6 Fe6_6 O1_6 C10_6 -27.7(4) . . . . ? O3_6 Fe6_6 O1_6 C10_6 163.2(4) . . . . ? O4_6 Fe6_6 O1_6 C10_6 -23.8(6) . . . . ? O2_6 Fe6_6 O1_6 C10_6 144.1(5) . . . . ? O7_6 Fe6_6 O2_6 C3_6 -118.6(4) . . . . ? O6_6 Fe6_6 O2_6 C3_6 62.7(4) . . . . ? O5_6 Fe6_6 O2_6 C3_6 162.4(4) . . . . ? O3_6 Fe6_6 O2_6 C3_6 -19.4(4) . . . . ? O4_6 Fe6_6 O2_6 C3_6 -43.5(6) . . . . ? O1_6 Fe6_6 O2_6 C3_6 149.1(5) . . . . ? O7_6 Fe6_6 O2_6 C2_6 110.1(5) . . . . ? O6_6 Fe6_6 O2_6 C2_6 -68.7(5) . . . . ? O5_6 Fe6_6 O2_6 C2_6 31.0(6) . . . . ? O3_6 Fe6_6 O2_6 C2_6 -150.7(5) . . . . ? O4_6 Fe6_6 O2_6 C2_6 -174.8(4) . . . . ? O1_6 Fe6_6 O2_6 C2_6 17.8(5) . . . . ? O7_6 Fe6_6 O3_6 C5_6 -64.4(5) . . . . ? O6_6 Fe6_6 O3_6 C5_6 113.4(5) . . . . ? O5_6 Fe6_6 O3_6 C5_6 34.5(6) . . . . ? O4_6 Fe6_6 O3_6 C5_6 21.6(5) . . . . ? O2_6 Fe6_6 O3_6 C5_6 -143.8(5) . . . . ? O1_6 Fe6_6 O3_6 C5_6 -162.9(5) . . . . ? O7_6 Fe6_6 O3_6 C4_6 65.6(4) . . . . ? O6_6 Fe6_6 O3_6 C4_6 -116.5(4) . . . . ? O5_6 Fe6_6 O3_6 C4_6 164.5(4) . . . . ? O4_6 Fe6_6 O3_6 C4_6 151.7(4) . . . . ? O2_6 Fe6_6 O3_6 C4_6 -13.8(4) . . . . ? O1_6 Fe6_6 O3_6 C4_6 -32.8(6) . . . . ? O7_6 Fe6_6 O4_6 C6_6 109.0(5) . . . . ? O6_6 Fe6_6 O4_6 C6_6 -73.5(5) . . . . ? O5_6 Fe6_6 O4_6 C6_6 -160.0(5) . . . . ? O3_6 Fe6_6 O4_6 C6_6 11.9(5) . . . . ? O2_6 Fe6_6 O4_6 C6_6 35.9(6) . . . . ? O1_6 Fe6_6 O4_6 C6_6 -163.8(4) . . . . ? O7_6 Fe6_6 O4_6 C7_6 -121.5(4) . . . . ? O6_6 Fe6_6 O4_6 C7_6 56.0(4) . . . . ? O5_6 Fe6_6 O4_6 C7_6 -30.5(4) . . . . ? O3_6 Fe6_6 O4_6 C7_6 141.4(4) . . . . ? O2_6 Fe6_6 O4_6 C7_6 165.4(4) . . . . ? O1_6 Fe6_6 O4_6 C7_6 -34.3(5) . . . . ? O7_6 Fe6_6 O5_6 C9_6 -91.4(5) . . . . ? O6_6 Fe6_6 O5_6 C9_6 89.1(5) . . . . ? O3_6 Fe6_6 O5_6 C9_6 167.7(4) . . . . ? O4_6 Fe6_6 O5_6 C9_6 -179.2(5) . . . . ? O2_6 Fe6_6 O5_6 C9_6 -15.1(6) . . . . ? O1_6 Fe6_6 O5_6 C9_6 -1.7(5) . . . . ? O7_6 Fe6_6 O5_6 C8_6 89.9(5) . . . . ? O6_6 Fe6_6 O5_6 C8_6 -89.5(5) . . . . ? O3_6 Fe6_6 O5_6 C8_6 -11.0(7) . . . . ? O4_6 Fe6_6 O5_6 C8_6 2.1(5) . . . . ? O2_6 Fe6_6 O5_6 C8_6 166.3(5) . . . . ? O1_6 Fe6_6 O5_6 C8_6 179.6(5) . . . . ? C10_6 O1_6 C1_6 C2_6 -172.1(6) . . . . ? Fe6_6 O1_6 C1_6 C2_6 -44.8(6) . . . . ? C3_6 O2_6 C2_6 C1_6 -176.6(6) . . . . ? Fe6_6 O2_6 C2_6 C1_6 -45.8(7) . . . . ? O1_6 C1_6 C2_6 O2_6 58.1(8) . . . . ? C2_6 O2_6 C3_6 C4_6 178.7(7) . . . . ? Fe6_6 O2_6 C3_6 C4_6 47.6(7) . . . . ? C5_6 O3_6 C4_6 C3_6 171.6(5) . . . . ? Fe6_6 O3_6 C4_6 C3_6 42.5(6) . . . . ? O2_6 C3_6 C4_6 O3_6 -57.9(7) . . . . ? C4_6 O3_6 C5_6 C6_6 -179.6(5) . . . . ? Fe6_6 O3_6 C5_6 C6_6 -49.6(6) . . . . ? C7_6 O4_6 C6_6 C5_6 -170.4(6) . . . . ? Fe6_6 O4_6 C6_6 C5_6 -41.3(7) . . . . ? O3_6 C5_6 C6_6 O4_6 58.9(7) . . . . ? C6_6 O4_6 C7_6 C8_6 -177.9(6) . . . . ? Fe6_6 O4_6 C7_6 C8_6 52.5(6) . . . . ? C9_6 O5_6 C8_6 C7_6 -154.7(6) . . . . ? Fe6_6 O5_6 C8_6 C7_6 24.0(8) . . . . ? O4_6 C7_6 C8_6 O5_6 -47.3(7) . . . . ? C8_6 O5_6 C9_6 C10_6 -151.9(6) . . . . ? Fe6_6 O5_6 C9_6 C10_6 29.4(7) . . . . ? C1_6 O1_6 C10_6 C9_6 179.8(6) . . . . ? Fe6_6 O1_6 C10_6 C9_6 51.4(6) . . . . ? O5_6 C9_6 C10_6 O1_6 -50.8(7) . . . . ? Fe10_10 O6_7 Fe7_7 O5_7 10.5(18) . . . . ? Fe10_10 O6_7 Fe7_7 O4_7 81.4(19) . . . . ? Fe10_10 O6_7 Fe7_7 O2_7 -132.7(19) . . . . ? Fe10_10 O6_7 Fe7_7 O1_7 -60.9(19) . . . . ? Fe10_10 O6_7 Fe7_7 O3_7 155.2(19) . . . . ? Fe10_10 O7_7 Fe7_7 O5_7 -11.8(19) . . . . ? Fe10_10 O7_7 Fe7_7 O4_7 -82.8(19) . . . . ? Fe10_10 O7_7 Fe7_7 O2_7 131.5(19) . . . . ? Fe10_10 O7_7 Fe7_7 O1_7 59.5(19) . . . . ? Fe10_10 O7_7 Fe7_7 O3_7 -156(2) . . . . ? O6_7 Fe7_7 O1_7 C1_7 -115.9(4) . . . . ? O7_7 Fe7_7 O1_7 C1_7 66.6(4) . . . . ? O5_7 Fe7_7 O1_7 C1_7 151.9(4) . . . . ? O4_7 Fe7_7 O1_7 C1_7 156.7(4) . . . . ? O2_7 Fe7_7 O1_7 C1_7 -15.5(4) . . . . ? O3_7 Fe7_7 O1_7 C1_7 -38.3(5) . . . . ? O6_7 Fe7_7 O1_7 C10_7 115.0(4) . . . . ? O7_7 Fe7_7 O1_7 C10_7 -62.5(4) . . . . ? O5_7 Fe7_7 O1_7 C10_7 22.7(4) . . . . ? O4_7 Fe7_7 O1_7 C10_7 27.6(5) . . . . ? O2_7 Fe7_7 O1_7 C10_7 -144.6(4) . . . . ? O3_7 Fe7_7 O1_7 C10_7 -167.5(4) . . . . ? O6_7 Fe7_7 O2_7 C2_7 67.3(4) . . . . ? O7_7 Fe7_7 O2_7 C2_7 -112.1(4) . . . . ? O5_7 Fe7_7 O2_7 C2_7 -37.6(5) . . . . ? O4_7 Fe7_7 O2_7 C2_7 170.4(4) . . . . ? O1_7 Fe7_7 O2_7 C2_7 -17.9(4) . . . . ? O3_7 Fe7_7 O2_7 C2_7 148.0(4) . . . . ? O6_7 Fe7_7 O2_7 C3_7 -65.5(4) . . . . ? O7_7 Fe7_7 O2_7 C3_7 115.1(4) . . . . ? O5_7 Fe7_7 O2_7 C3_7 -170.4(4) . . . . ? O4_7 Fe7_7 O2_7 C3_7 37.6(5) . . . . ? O1_7 Fe7_7 O2_7 C3_7 -150.7(4) . . . . ? O3_7 Fe7_7 O2_7 C3_7 15.2(3) . . . . ? O6_7 Fe7_7 O3_7 C4_7 119.9(4) . . . . ? O7_7 Fe7_7 O3_7 C4_7 -62.2(4) . . . . ? O5_7 Fe7_7 O3_7 C4_7 -155.8(4) . . . . ? O4_7 Fe7_7 O3_7 C4_7 -148.6(4) . . . . ? O2_7 Fe7_7 O3_7 C4_7 18.2(4) . . . . ? O1_7 Fe7_7 O3_7 C4_7 40.9(5) . . . . ? O6_7 Fe7_7 O3_7 C5_7 -109.7(4) . . . . ? O7_7 Fe7_7 O3_7 C5_7 68.2(4) . . . . ? O5_7 Fe7_7 O3_7 C5_7 -25.4(5) . . . . ? O4_7 Fe7_7 O3_7 C5_7 -18.2(4) . . . . ? O2_7 Fe7_7 O3_7 C5_7 148.6(4) . . . . ? O1_7 Fe7_7 O3_7 C5_7 171.3(4) . . . . ? O6_7 Fe7_7 O4_7 C7_7 -59.2(4) . . . . ? O7_7 Fe7_7 O4_7 C7_7 118.9(3) . . . . ? O5_7 Fe7_7 O4_7 C7_7 32.6(3) . . . . ? O2_7 Fe7_7 O4_7 C7_7 -165.3(3) . . . . ? O1_7 Fe7_7 O4_7 C7_7 27.7(5) . . . . ? O3_7 Fe7_7 O4_7 C7_7 -143.0(4) . . . . ? O6_7 Fe7_7 O4_7 C6_7 69.6(4) . . . . ? O7_7 Fe7_7 O4_7 C6_7 -112.2(4) . . . . ? O5_7 Fe7_7 O4_7 C6_7 161.4(4) . . . . ? O2_7 Fe7_7 O4_7 C6_7 -36.4(5) . . . . ? O1_7 Fe7_7 O4_7 C6_7 156.6(4) . . . . ? O3_7 Fe7_7 O4_7 C6_7 -14.1(4) . . . . ? O6_7 Fe7_7 O5_7 C8_7 82.1(4) . . . . ? O7_7 Fe7_7 O5_7 C8_7 -97.0(4) . . . . ? O4_7 Fe7_7 O5_7 C8_7 -7.1(4) . . . . ? O2_7 Fe7_7 O5_7 C8_7 -170.5(4) . . . . ? O1_7 Fe7_7 O5_7 C8_7 169.8(4) . . . . ? O3_7 Fe7_7 O5_7 C8_7 0.2(6) . . . . ? O6_7 Fe7_7 O5_7 C9_7 -78.1(4) . . . . ? O7_7 Fe7_7 O5_7 C9_7 102.8(4) . . . . ? O4_7 Fe7_7 O5_7 C9_7 -167.3(4) . . . . ? O2_7 Fe7_7 O5_7 C9_7 29.3(5) . . . . ? O1_7 Fe7_7 O5_7 C9_7 9.6(4) . . . . ? O3_7 Fe7_7 O5_7 C9_7 -159.9(4) . . . . ? C10_7 O1_7 C1_7 C2_7 173.7(5) . . . . ? Fe7_7 O1_7 C1_7 C2_7 44.5(6) . . . . ? C3_7 O2_7 C2_7 C1_7 177.8(5) . . . . ? Fe7_7 O2_7 C2_7 C1_7 45.9(6) . . . . ? O1_7 C1_7 C2_7 O2_7 -57.7(6) . . . . ? C2_7 O2_7 C3_7 C4_7 -177.2(5) . . . . ? Fe7_7 O2_7 C3_7 C4_7 -44.4(6) . . . . ? C5_7 O3_7 C4_7 C3_7 -175.1(5) . . . . ? Fe7_7 O3_7 C4_7 C3_7 -47.0(5) . . . . ? O2_7 C3_7 C4_7 O3_7 59.4(6) . . . . ? C4_7 O3_7 C5_7 C6_7 175.9(5) . . . . ? Fe7_7 O3_7 C5_7 C6_7 47.3(6) . . . . ? C7_7 O4_7 C6_7 C5_7 170.9(5) . . . . ? Fe7_7 O4_7 C6_7 C5_7 42.7(6) . . . . ? O3_7 C5_7 C6_7 O4_7 -58.6(6) . . . . ? C6_7 O4_7 C7_7 C8_7 178.1(5) . . . . ? Fe7_7 O4_7 C7_7 C8_7 -53.0(5) . . . . ? C9_7 O5_7 C8_7 C7_7 142.5(5) . . . . ? Fe7_7 O5_7 C8_7 C7_7 -17.9(6) . . . . ? O4_7 C7_7 C8_7 O5_7 44.0(6) . . . . ? C8_7 O5_7 C9_7 C10_7 161.5(5) . . . . ? Fe7_7 O5_7 C9_7 C10_7 -37.6(6) . . . . ? C1_7 O1_7 C10_7 C9_7 -178.7(5) . . . . ? Fe7_7 O1_7 C10_7 C9_7 -49.5(5) . . . . ? O5_7 C9_7 C10_7 O1_7 53.9(6) . . . . ? Fe7_7 O7_7 Fe10_10 O5_10 -13(2) . . . . ? Fe7_7 O7_7 Fe10_10 O3_10 -156(2) . . . . ? Fe7_7 O7_7 Fe10_10 O2_10 131(2) . . . . ? Fe7_7 O7_7 Fe10_10 O1_10 60(2) . . . . ? Fe7_7 O7_7 Fe10_10 O4_10 -83(2) . . . . ? Fe7_7 O6_7 Fe10_10 O5_10 11.3(19) . . . . ? Fe7_7 O6_7 Fe10_10 O3_10 154.5(19) . . . . ? Fe7_7 O6_7 Fe10_10 O2_10 -133.3(19) . . . . ? Fe7_7 O6_7 Fe10_10 O1_10 -61.4(19) . . . . ? Fe7_7 O6_7 Fe10_10 O4_10 81.7(19) . . . . ? O7_7 Fe10_10 O1_10 C10_10 -112.5(3) . . . . ? O5_10 Fe10_10 O1_10 C10_10 -25.6 . . . . ? O3_10 Fe10_10 O1_10 C10_10 163.2 . . . . ? O2_10 Fe10_10 O1_10 C10_10 148.4 . . . . ? O4_10 Fe10_10 O1_10 C10_10 -23.8 . . . . ? O6_7 Fe10_10 O1_10 C10_10 61.5(3) . . . . ? O7_7 Fe10_10 O1_10 C1_10 116.5(3) . . . . ? O5_10 Fe10_10 O1_10 C1_10 -156.6 . . . . ? O3_10 Fe10_10 O1_10 C1_10 32.2 . . . . ? O2_10 Fe10_10 O1_10 C1_10 17.4 . . . . ? O4_10 Fe10_10 O1_10 C1_10 -154.8 . . . . ? O6_7 Fe10_10 O1_10 C1_10 -69.5(3) . . . . ? O7_7 Fe10_10 O2_10 C3_10 68.8(3) . . . . ? O5_10 Fe10_10 O2_10 C3_10 163.8 . . . . ? O3_10 Fe10_10 O2_10 C3_10 -16.8 . . . . ? O1_10 Fe10_10 O2_10 C3_10 154.1 . . . . ? O4_10 Fe10_10 O2_10 C3_10 -34.2 . . . . ? O6_7 Fe10_10 O2_10 C3_10 -117.8(3) . . . . ? O7_7 Fe10_10 O2_10 C2_10 -70.0(3) . . . . ? O5_10 Fe10_10 O2_10 C2_10 25.0 . . . . ? O3_10 Fe10_10 O2_10 C2_10 -155.7 . . . . ? O1_10 Fe10_10 O2_10 C2_10 15.2 . . . . ? O4_10 Fe10_10 O2_10 C2_10 -173.0 . . . . ? O6_7 Fe10_10 O2_10 C2_10 103.4(3) . . . . ? O7_7 Fe10_10 O3_10 C4_10 -114.3(3) . . . . ? O5_10 Fe10_10 O3_10 C4_10 164.0 . . . . ? O2_10 Fe10_10 O3_10 C4_10 -15.4 . . . . ? O1_10 Fe10_10 O3_10 C4_10 -30.1 . . . . ? O4_10 Fe10_10 O3_10 C4_10 154.3 . . . . ? O6_7 Fe10_10 O3_10 C4_10 67.6(3) . . . . ? O7_7 Fe10_10 O3_10 C5_10 110.6(3) . . . . ? O5_10 Fe10_10 O3_10 C5_10 28.9 . . . . ? O2_10 Fe10_10 O3_10 C5_10 -150.4 . . . . ? O1_10 Fe10_10 O3_10 C5_10 -165.2 . . . . ? O4_10 Fe10_10 O3_10 C5_10 19.2 . . . . ? O6_7 Fe10_10 O3_10 C5_10 -67.4(3) . . . . ? O7_7 Fe10_10 O4_10 C6_10 -73.9(3) . . . . ? O5_10 Fe10_10 O4_10 C6_10 -159.9 . . . . ? O3_10 Fe10_10 O4_10 C6_10 14.0 . . . . ? O2_10 Fe10_10 O4_10 C6_10 31.3 . . . . ? O1_10 Fe10_10 O4_10 C6_10 -161.7 . . . . ? O6_7 Fe10_10 O4_10 C6_10 113.9(3) . . . . ? O7_7 Fe10_10 O4_10 C7_10 56.5(3) . . . . ? O5_10 Fe10_10 O4_10 C7_10 -29.4 . . . . ? O3_10 Fe10_10 O4_10 C7_10 144.4 . . . . ? O2_10 Fe10_10 O4_10 C7_10 161.7 . . . . ? O1_10 Fe10_10 O4_10 C7_10 -31.2 . . . . ? O6_7 Fe10_10 O4_10 C7_10 -115.7(3) . . . . ? O7_7 Fe10_10 O5_10 C9_10 85.9(3) . . . . ? O3_10 Fe10_10 O5_10 C9_10 168.3 . . . . ? O2_10 Fe10_10 O5_10 C9_10 -12.8 . . . . ? O1_10 Fe10_10 O5_10 C9_10 -3.1 . . . . ? O4_10 Fe10_10 O5_10 C9_10 178.1 . . . . ? O6_7 Fe10_10 O5_10 C9_10 -91.1(3) . . . . ? O7_7 Fe10_10 O5_10 C8_10 -89.2(3) . . . . ? O3_10 Fe10_10 O5_10 C8_10 -6.9 . . . . ? O2_10 Fe10_10 O5_10 C8_10 172.0 . . . . ? O1_10 Fe10_10 O5_10 C8_10 -178.2 . . . . ? O4_10 Fe10_10 O5_10 C8_10 2.9 . . . . ? O6_7 Fe10_10 O5_10 C8_10 93.8(3) . . . . ? C10_10 O1_10 C1_10 C2_10 -173.7 . . . . ? Fe10_10 O1_10 C1_10 C2_10 -44.4 . . . . ? C3_10 O2_10 C2_10 C1_10 176.9 . . . . ? Fe10_10 O2_10 C2_10 C1_10 -42.7 . . . . ? O1_10 C1_10 C2_10 O2_10 53.5 . . . . ? C2_10 O2_10 C3_10 C4_10 -175.7 . . . . ? Fe10_10 O2_10 C3_10 C4_10 42.9 . . . . ? C5_10 O3_10 C4_10 C3_10 176.5 . . . . ? Fe10_10 O3_10 C4_10 C3_10 42.0 . . . . ? O2_10 C3_10 C4_10 O3_10 -52.8 . . . . ? C4_10 O3_10 C5_10 C6_10 177.5 . . . . ? Fe10_10 O3_10 C5_10 C6_10 -47.5 . . . . ? C7_10 O4_10 C6_10 C5_10 -174.0 . . . . ? Fe10_10 O4_10 C6_10 C5_10 -42.5 . . . . ? O3_10 C5_10 C6_10 O4_10 57.0 . . . . ? C6_10 O4_10 C7_10 C8_10 179.4 . . . . ? Fe10_10 O4_10 C7_10 C8_10 48.1 . . . . ? C9_10 O5_10 C8_10 C7_10 -154.2 . . . . ? Fe10_10 O5_10 C8_10 C7_10 21.1 . . . . ? O4_10 C7_10 C8_10 O5_10 -42.4 . . . . ? C8_10 O5_10 C9_10 C10_10 -156.3 . . . . ? Fe10_10 O5_10 C9_10 C10_10 28.2 . . . . ? C1_10 O1_10 C10_10 C9_10 178.1 . . . . ? Fe10_10 O1_10 C10_10 C9_10 47.7 . . . . ? O5_10 C9_10 C10_10 O1_10 -48.1 . . . . ? O7_8 Fe8_8 O1_8 C10_8 -62.7(4) . . . . ? O6_8 Fe8_8 O1_8 C10_8 114.5(4) . . . . ? O5_8 Fe8_8 O1_8 C10_8 26.3(4) . . . . ? O3_8 Fe8_8 O1_8 C10_8 -165.0(4) . . . . ? O2_8 Fe8_8 O1_8 C10_8 -144.8(5) . . . . ? O4_8 Fe8_8 O1_8 C10_8 25.7(6) . . . . ? O7_8 Fe8_8 O1_8 C1_8 65.2(4) . . . . ? O6_8 Fe8_8 O1_8 C1_8 -117.6(4) . . . . ? O5_8 Fe8_8 O1_8 C1_8 154.3(4) . . . . ? O3_8 Fe8_8 O1_8 C1_8 -37.0(6) . . . . ? O2_8 Fe8_8 O1_8 C1_8 -16.8(4) . . . . ? O4_8 Fe8_8 O1_8 C1_8 153.6(4) . . . . ? O7_8 Fe8_8 O2_8 C2_8 -108.2(5) . . . . ? O6_8 Fe8_8 O2_8 C2_8 69.5(5) . . . . ? O5_8 Fe8_8 O2_8 C2_8 -30.4(6) . . . . ? O3_8 Fe8_8 O2_8 C2_8 151.6(5) . . . . ? O1_8 Fe8_8 O2_8 C2_8 -16.2(4) . . . . ? O4_8 Fe8_8 O2_8 C2_8 173.9(4) . . . . ? O7_8 Fe8_8 O2_8 C3_8 118.0(4) . . . . ? O6_8 Fe8_8 O2_8 C3_8 -64.3(4) . . . . ? O5_8 Fe8_8 O2_8 C3_8 -164.2(4) . . . . ? O3_8 Fe8_8 O2_8 C3_8 17.8(4) . . . . ? O1_8 Fe8_8 O2_8 C3_8 -150.0(4) . . . . ? O4_8 Fe8_8 O2_8 C3_8 40.1(6) . . . . ? O7_8 Fe8_8 O3_8 C4_8 -64.5(4) . . . . ? O6_8 Fe8_8 O3_8 C4_8 116.9(4) . . . . ? O5_8 Fe8_8 O3_8 C4_8 -162.9(4) . . . . ? O2_8 Fe8_8 O3_8 C4_8 15.1(4) . . . . ? O1_8 Fe8_8 O3_8 C4_8 35.2(6) . . . . ? O4_8 Fe8_8 O3_8 C4_8 -151.6(4) . . . . ? O7_8 Fe8_8 O3_8 C5_8 65.4(5) . . . . ? O6_8 Fe8_8 O3_8 C5_8 -113.3(5) . . . . ? O5_8 Fe8_8 O3_8 C5_8 -33.1(6) . . . . ? O2_8 Fe8_8 O3_8 C5_8 144.9(5) . . . . ? O1_8 Fe8_8 O3_8 C5_8 165.1(4) . . . . ? O4_8 Fe8_8 O3_8 C5_8 -21.7(5) . . . . ? O7_8 Fe8_8 O4_8 C7_8 120.0(4) . . . . ? O6_8 Fe8_8 O4_8 C7_8 -56.8(4) . . . . ? O5_8 Fe8_8 O4_8 C7_8 30.9(4) . . . . ? O3_8 Fe8_8 O4_8 C7_8 -142.0(4) . . . . ? O2_8 Fe8_8 O4_8 C7_8 -164.3(4) . . . . ? O1_8 Fe8_8 O4_8 C7_8 31.5(5) . . . . ? O7_8 Fe8_8 O4_8 C6_8 -109.6(4) . . . . ? O6_8 Fe8_8 O4_8 C6_8 73.5(4) . . . . ? O5_8 Fe8_8 O4_8 C6_8 161.2(5) . . . . ? O3_8 Fe8_8 O4_8 C6_8 -11.6(4) . . . . ? O2_8 Fe8_8 O4_8 C6_8 -33.9(6) . . . . ? O1_8 Fe8_8 O4_8 C6_8 161.9(4) . . . . ? O7_8 Fe8_8 O5_8 C8_8 -94.4(5) . . . . ? O6_8 Fe8_8 O5_8 C8_8 86.2(5) . . . . ? O3_8 Fe8_8 O5_8 C8_8 6.8(6) . . . . ? O2_8 Fe8_8 O5_8 C8_8 -170.0(5) . . . . ? O1_8 Fe8_8 O5_8 C8_8 175.7(5) . . . . ? O4_8 Fe8_8 O5_8 C8_8 -4.8(5) . . . . ? O7_8 Fe8_8 O5_8 C9_8 94.7(5) . . . . ? O6_8 Fe8_8 O5_8 C9_8 -84.7(5) . . . . ? O3_8 Fe8_8 O5_8 C9_8 -164.1(4) . . . . ? O2_8 Fe8_8 O5_8 C9_8 19.2(6) . . . . ? O1_8 Fe8_8 O5_8 C9_8 4.8(4) . . . . ? O4_8 Fe8_8 O5_8 C9_8 -175.6(5) . . . . ? C10_8 O1_8 C1_8 C2_8 173.1(6) . . . . ? Fe8_8 O1_8 C1_8 C2_8 45.4(6) . . . . ? C3_8 O2_8 C2_8 C1_8 177.5(6) . . . . ? Fe8_8 O2_8 C2_8 C1_8 44.8(7) . . . . ? O1_8 C1_8 C2_8 O2_8 -57.7(7) . . . . ? C2_8 O2_8 C3_8 C4_8 -178.9(7) . . . . ? Fe8_8 O2_8 C3_8 C4_8 -45.6(7) . . . . ? C5_8 O3_8 C4_8 C3_8 -172.7(5) . . . . ? Fe8_8 O3_8 C4_8 C3_8 -44.1(6) . . . . ? O2_8 C3_8 C4_8 O3_8 57.6(7) . . . . ? C4_8 O3_8 C5_8 C6_8 -179.8(5) . . . . ? Fe8_8 O3_8 C5_8 C6_8 50.5(6) . . . . ? C7_8 O4_8 C6_8 C5_8 170.6(6) . . . . ? Fe8_8 O4_8 C6_8 C5_8 41.5(6) . . . . ? O3_8 C5_8 C6_8 O4_8 -59.8(6) . . . . ? C6_8 O4_8 C7_8 C8_8 179.3(5) . . . . ? Fe8_8 O4_8 C7_8 C8_8 -51.4(6) . . . . ? C9_8 O5_8 C8_8 C7_8 150.8(6) . . . . ? Fe8_8 O5_8 C8_8 C7_8 -20.2(7) . . . . ? O4_8 C7_8 C8_8 O5_8 44.5(7) . . . . ? C8_8 O5_8 C9_8 C10_8 156.8(6) . . . . ? Fe8_8 O5_8 C9_8 C10_8 -32.0(6) . . . . ? C1_8 O1_8 C10_8 C9_8 -179.5(6) . . . . ? Fe8_8 O1_8 C10_8 C9_8 -51.4(6) . . . . ? O5_8 C9_8 C10_8 O1_8 52.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.43 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.696 _refine_diff_density_min -0.650 _refine_diff_density_rms 0.070 data_k05079 _audit_creation_method SHELXL-97 _chemical_name_systematic ; diaqua(15-crown-5)iron(II) nitrate ; _chemical_formula_moiety '(C10 H24 O7 Fe 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Fe N2 O13' _chemical_formula_weight 436.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/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 14.541(1) _cell_length_b 14.191(1) _cell_length_c 25.647(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.21(1) _cell_angle_gamma 90.00 _cell_volume 5261.2(12) _cell_formula_units_Z 12 _cell_measurement_temperature 90.0(2) _cell_measurement_reflns_used 12530 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.652 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2736 _exptl_absorpt_coefficient_mu 0.931 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7071 _exptl_absorpt_correction_T_max 0.9127 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90.0(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_reflns_number 18103 _diffrn_reflns_av_R_equivalents 0.0236 _diffrn_reflns_av_sigmaI/netI 0.0378 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9276 _reflns_number_gt 6100 _reflns_threshold_expression >2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997)' _computing_cell_refinement 'DENZO-SMN (Nonius, 1997)' _computing_data_reduction 'DENZO-SMN (Nonius, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL (Bruker, 1995)' _computing_publication_material 'SHELX-97 and local procedures' _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^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 9276 _refine_ls_number_parameters 703 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0982 _refine_ls_wR_factor_gt 0.0861 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _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_1 Fe 0.25801(2) 0.50111(2) 0.010976(11) 0.01079(10) Uani 1 1 d . . . O1_1 O 0.37966(10) 0.53255(10) -0.03313(5) 0.0127(3) Uani 1 1 d . . . O2_1 O 0.34522(9) 0.60526(10) 0.05833(5) 0.0139(4) Uani 1 1 d . . . O3_1 O 0.20257(10) 0.50953(10) 0.08912(5) 0.0140(4) Uani 1 1 d . . . O4_1 O 0.11943(10) 0.43167(10) 0.00095(5) 0.0152(4) Uani 1 1 d . . . O5_1 O 0.23829(10) 0.43092(10) -0.06529(5) 0.0179(4) Uani 1 1 d . . . O6_1 O 0.32149(10) 0.37769(10) 0.03928(5) 0.0188(4) Uani 1 1 d . . . H6W1_1 H 0.3379 0.3384 0.0181 0.028 Uiso 1 1 d . . . H6W2_1 H 0.3410 0.3594 0.0687 0.028 Uiso 1 1 d . . . O7_1 O 0.19580(10) 0.62198(10) -0.02065(5) 0.0187(4) Uani 1 1 d . . . H7W1_1 H 0.1818 0.6718 -0.0061 0.028 Uiso 1 1 d . . . H7W2_1 H 0.1619 0.6207 -0.0493 0.028 Uiso 1 1 d . . . C1_1 C 0.42862(15) 0.61640(15) -0.01484(8) 0.0172(5) Uani 1 1 d . . . H1A_1 H 0.3936 0.6733 -0.0274 0.021 Uiso 1 1 calc R . . H1B_1 H 0.4904 0.6184 -0.0277 0.021 Uiso 1 1 calc R . . C2_1 C 0.43804(14) 0.61197(16) 0.04424(8) 0.0175(5) Uani 1 1 d . . . H2A_1 H 0.4748 0.5562 0.0570 0.021 Uiso 1 1 calc R . . H2B_1 H 0.4689 0.6694 0.0595 0.021 Uiso 1 1 calc R . . C3_1 C 0.33877(15) 0.59479(15) 0.11382(8) 0.0171(5) Uani 1 1 d . . . H3A_1 H 0.3675 0.6492 0.1335 0.021 Uiso 1 1 calc R . . H3B_1 H 0.3703 0.5364 0.1273 0.021 Uiso 1 1 calc R . . C4_1 C 0.23749(14) 0.59002(15) 0.11935(8) 0.0167(5) Uani 1 1 d . . . H4A_1 H 0.2272 0.5823 0.1566 0.020 Uiso 1 1 calc R . . H4B_1 H 0.2061 0.6483 0.1058 0.020 Uiso 1 1 calc R . . C5_1 C 0.10266(15) 0.50131(16) 0.08305(8) 0.0198(6) Uani 1 1 d . . . H5A_1 H 0.0740 0.5580 0.0656 0.024 Uiso 1 1 calc R . . H5B_1 H 0.0792 0.4940 0.1176 0.024 Uiso 1 1 calc R . . C6_1 C 0.08076(16) 0.41535(16) 0.04980(8) 0.0220(6) Uani 1 1 d . . . H6A_1 H 0.1087 0.3586 0.0675 0.026 Uiso 1 1 calc R . . H6B_1 H 0.0130 0.4061 0.0433 0.026 Uiso 1 1 calc R . . C7_1 C 0.11700(15) 0.34991(15) -0.03265(8) 0.0176(5) Uani 1 1 d . . . H7A_1 H 0.0526 0.3274 -0.0408 0.021 Uiso 1 1 calc R . . H7B_1 H 0.1545 0.2983 -0.0152 0.021 Uiso 1 1 calc R . . C8_1 C 0.15608(15) 0.37963(16) -0.08199(8) 0.0176(5) Uani 1 1 d . . . H8A_1 H 0.1704 0.3239 -0.1028 0.021 Uiso 1 1 calc R . . H8B_1 H 0.1115 0.4199 -0.1037 0.021 Uiso 1 1 calc R . . C9_1 C 0.30598(14) 0.44011(15) -0.10123(8) 0.0145(5) Uani 1 1 d . . . H9A_1 H 0.2761 0.4393 -0.1378 0.017 Uiso 1 1 calc R . . H9B_1 H 0.3510 0.3876 -0.0967 0.017 Uiso 1 1 calc R . . C10_1 C 0.35390(15) 0.53314(15) -0.08924(8) 0.0160(5) Uani 1 1 d . . . H10A_1 H 0.4094 0.5388 -0.1083 0.019 Uiso 1 1 calc R . . H10B_1 H 0.3117 0.5863 -0.0994 0.019 Uiso 1 1 calc R . . Fe2_2 Fe 0.24753(2) 0.49701(2) 0.328879(11) 0.01165(10) Uani 1 1 d . . . O1_2 O 0.12071(10) 0.47376(10) 0.36931(5) 0.0168(4) Uani 1 1 d . . . O2_2 O 0.15843(10) 0.39347(10) 0.28029(5) 0.0156(4) Uani 1 1 d . . . O3_2 O 0.30498(10) 0.48426(10) 0.25204(5) 0.0167(4) Uani 1 1 d . . . O4_2 O 0.38824(10) 0.56374(10) 0.33951(5) 0.0178(4) Uani 1 1 d . . . O5_2 O 0.26888(11) 0.56326(11) 0.40589(6) 0.0227(4) Uani 1 1 d . . . O6_2 O 0.19095(10) 0.62259(10) 0.29955(5) 0.0188(4) Uani 1 1 d . . . H6W1_2 H 0.1780 0.6650 0.3193 0.028 Uiso 1 1 d . . . H6W2_2 H 0.1606 0.6314 0.2707 0.028 Uiso 1 1 d . . . O7_2 O 0.30398(10) 0.37512(10) 0.36162(5) 0.0182(4) Uani 1 1 d . . . H7W1_2 H 0.3412 0.3737 0.3887 0.027 Uiso 1 1 d . . . H7W2_2 H 0.3115 0.3262 0.3451 0.027 Uiso 1 1 d . . . C1_2 C 0.06974(16) 0.39123(16) 0.35132(8) 0.0206(6) Uani 1 1 d . . . H1A_2 H 0.0068 0.3929 0.3626 0.025 Uiso 1 1 calc R . . H1B_2 H 0.1016 0.3337 0.3658 0.025 Uiso 1 1 calc R . . C2_2 C 0.06465(15) 0.39151(16) 0.29239(8) 0.0197(6) Uani 1 1 d . . . H2A_2 H 0.0328 0.3343 0.2777 0.024 Uiso 1 1 calc R . . H2B_2 H 0.0306 0.4476 0.2777 0.024 Uiso 1 1 calc R . . C3_2 C 0.16861(15) 0.39978(16) 0.22531(8) 0.0179(5) Uani 1 1 d . . . H3A_2 H 0.1374 0.4569 0.2099 0.022 Uiso 1 1 calc R . . H3B_2 H 0.1414 0.3438 0.2065 0.022 Uiso 1 1 calc R . . C4_2 C 0.27045(15) 0.40457(15) 0.22147(8) 0.0174(5) Uani 1 1 d . . . H4A_2 H 0.3010 0.3460 0.2353 0.021 Uiso 1 1 calc R . . H4B_2 H 0.2825 0.4124 0.1845 0.021 Uiso 1 1 calc R . . C5_2 C 0.40428(15) 0.49213(15) 0.25841(8) 0.0194(6) Uani 1 1 d . . . H5A_2 H 0.4281 0.4982 0.2238 0.023 Uiso 1 1 calc R . . H5B_2 H 0.4324 0.4357 0.2763 0.023 Uiso 1 1 calc R . . C6_2 C 0.42675(16) 0.57840(16) 0.29081(8) 0.0215(6) Uani 1 1 d . . . H6A_2 H 0.4946 0.5873 0.2972 0.026 Uiso 1 1 calc R . . H6B_2 H 0.3992 0.6349 0.2727 0.026 Uiso 1 1 calc R . . C7_2 C 0.38960(16) 0.64566(15) 0.37229(8) 0.0198(6) Uani 1 1 d . . . H7A_2 H 0.3521 0.6966 0.3543 0.024 Uiso 1 1 calc R . . H7B_2 H 0.4538 0.6687 0.3806 0.024 Uiso 1 1 calc R . . C8_2 C 0.34968(15) 0.61726(16) 0.42197(8) 0.0199(6) Uani 1 1 d . . . H8A_2 H 0.3949 0.5791 0.4446 0.024 Uiso 1 1 calc R . . H8B_2 H 0.3336 0.6737 0.4418 0.024 Uiso 1 1 calc R . . C9_2 C 0.19604(15) 0.56470(16) 0.43836(8) 0.0170(5) Uani 1 1 d . . . H9A_2 H 0.1569 0.6212 0.4310 0.020 Uiso 1 1 calc R . . H9B_2 H 0.2211 0.5654 0.4758 0.020 Uiso 1 1 calc R . . C10_2 C 0.14094(16) 0.47640(16) 0.42554(8) 0.0208(6) Uani 1 1 d . . . H10A_2 H 0.1771 0.4202 0.4381 0.025 Uiso 1 1 calc R . . H10B_2 H 0.0829 0.4776 0.4425 0.025 Uiso 1 1 calc R . . Fe3_3 Fe 0.24581(2) 0.50117(2) 0.661264(11) 0.01162(10) Uani 1 1 d . . . O1_3 O 0.12470(10) 0.46693(10) 0.70567(5) 0.0162(4) Uani 1 1 d . . . O2_3 O 0.16300(10) 0.39290(10) 0.61563(5) 0.0171(4) Uani 1 1 d . . . O3_3 O 0.29780(10) 0.49599(10) 0.58203(5) 0.0175(4) Uani 1 1 d . . . O4_3 O 0.37881(10) 0.58190(10) 0.66771(5) 0.0187(4) Uani 1 1 d . . . O5_3 O 0.26758(10) 0.56794(11) 0.73819(6) 0.0225(4) Uani 1 1 d . . . O6_3 O 0.17561(10) 0.61899(10) 0.63129(5) 0.0183(4) Uani 1 1 d . . . H6W1_3 H 0.1584 0.6619 0.6503 0.027 Uiso 1 1 d . . . H6W2_3 H 0.1628 0.6377 0.6005 0.027 Uiso 1 1 d . . . O7_3 O 0.31749(10) 0.38596(10) 0.69306(5) 0.0199(4) Uani 1 1 d . . . H7W1_3 H 0.3318 0.3355 0.6785 0.030 Uiso 1 1 d . . . H7W2_3 H 0.3471 0.3851 0.7227 0.030 Uiso 1 1 d . . . C1_3 C 0.07974(16) 0.38071(16) 0.68869(8) 0.0209(6) Uani 1 1 d . . . H1A_3 H 0.0180 0.3766 0.7015 0.025 Uiso 1 1 calc R . . H1B_3 H 0.1171 0.3259 0.7022 0.025 Uiso 1 1 calc R . . C2_3 C 0.07056(15) 0.38228(17) 0.62959(8) 0.0227(6) Uani 1 1 d . . . H2A_3 H 0.0427 0.3229 0.6151 0.027 Uiso 1 1 calc R . . H2B_3 H 0.0312 0.4356 0.6159 0.027 Uiso 1 1 calc R . . C3_3 C 0.16915(15) 0.39831(16) 0.56014(8) 0.0194(6) Uani 1 1 d . . . H3A_3 H 0.1327 0.4523 0.5446 0.023 Uiso 1 1 calc R . . H3B_3 H 0.1456 0.3397 0.5425 0.023 Uiso 1 1 calc R . . C4_3 C 0.27033(15) 0.41126(15) 0.55444(8) 0.0179(6) Uani 1 1 d . . . H4A_3 H 0.3065 0.3570 0.5697 0.021 Uiso 1 1 calc R . . H4B_3 H 0.2802 0.4169 0.5170 0.021 Uiso 1 1 calc R . . C5_3 C 0.39487(16) 0.51656(16) 0.58486(9) 0.0237(6) Uani 1 1 d . . . H5A_3 H 0.4134 0.5276 0.5493 0.028 Uiso 1 1 calc R . . H5B_3 H 0.4316 0.4634 0.6011 0.028 Uiso 1 1 calc R . . C6_3 C 0.41002(16) 0.60346(17) 0.61771(8) 0.0250(6) Uani 1 1 d . . . H6A_3 H 0.4764 0.6206 0.6221 0.030 Uiso 1 1 calc R . . H6B_3 H 0.3744 0.6569 0.6010 0.030 Uiso 1 1 calc R . . C7_3 C 0.37546(16) 0.66271(15) 0.70121(8) 0.0218(6) Uani 1 1 d . . . H7A_3 H 0.3314 0.7099 0.6847 0.026 Uiso 1 1 calc R . . H7B_3 H 0.4373 0.6923 0.7075 0.026 Uiso 1 1 calc R . . C8_3 C 0.34449(16) 0.62877(16) 0.75202(8) 0.0209(6) Uani 1 1 d . . . H8A_3 H 0.3951 0.5942 0.7728 0.025 Uiso 1 1 calc R . . H8B_3 H 0.3259 0.6826 0.7731 0.025 Uiso 1 1 calc R . . C9_3 C 0.19684(15) 0.56388(15) 0.77242(8) 0.0157(5) Uani 1 1 d . . . H9A_3 H 0.1527 0.6166 0.7652 0.019 Uiso 1 1 calc R . . H9B_3 H 0.2239 0.5677 0.8095 0.019 Uiso 1 1 calc R . . C10_3 C 0.14872(16) 0.47069(16) 0.76174(8) 0.0191(6) Uani 1 1 d . . . H10A_3 H 0.1903 0.4179 0.7736 0.023 Uiso 1 1 calc R . . H10B_3 H 0.0925 0.4669 0.7802 0.023 Uiso 1 1 calc R . . N1_4 N 0.10091(13) 0.68102(13) -0.14239(7) 0.0148(4) Uani 1 1 d . . . O8_4 O 0.09504(10) 0.60571(10) -0.11712(5) 0.0195(4) Uani 1 1 d . . . O9_4 O 0.17226(11) 0.73170(11) -0.13274(6) 0.0240(4) Uani 1 1 d . . . O10_4 O 0.03932(11) 0.70441(11) -0.17700(6) 0.0260(4) Uani 1 1 d . . . N2_5 N 0.07638(13) 0.68603(13) 0.18163(7) 0.0160(4) Uani 1 1 d . . . O8_5 O 0.06550(11) 0.61292(11) 0.20813(6) 0.0255(4) Uani 1 1 d . . . O9_5 O 0.13874(10) 0.74334(11) 0.19912(5) 0.0222(4) Uani 1 1 d . . . O10_5 O 0.02917(11) 0.70131(11) 0.13959(6) 0.0253(4) Uani 1 1 d . . . N3_6 N 0.07819(13) 0.68564(13) 0.51129(7) 0.0176(5) Uani 1 1 d . . . O8_6 O 0.04800(12) 0.60924(11) 0.52546(6) 0.0325(5) Uani 1 1 d . . . O9_6 O 0.15341(11) 0.71752(11) 0.53476(5) 0.0233(4) Uani 1 1 d . . . O10_6 O 0.03796(10) 0.73104(11) 0.47439(6) 0.0230(4) Uani 1 1 d . . . N4_7 N 0.42957(13) 0.31120(13) 0.15931(7) 0.0152(4) Uani 1 1 d . . . O8_7 O 0.45870(12) 0.38469(11) 0.14073(6) 0.0307(4) Uani 1 1 d . . . O9_7 O 0.35954(10) 0.27032(11) 0.13544(5) 0.0228(4) Uani 1 1 d . . . O10_7 O 0.46643(10) 0.27700(11) 0.20098(6) 0.0225(4) Uani 1 1 d . . . N5_8 N 0.41178(13) 0.31671(13) 0.48160(7) 0.0157(4) Uani 1 1 d . . . O8_8 O 0.41781(11) 0.38984(10) 0.45439(5) 0.0208(4) Uani 1 1 d . . . O9_8 O 0.34732(11) 0.25893(11) 0.46830(5) 0.0243(4) Uani 1 1 d . . . O10_8 O 0.46642(10) 0.30225(11) 0.52118(6) 0.0252(4) Uani 1 1 d . . . N6_9 N 0.40105(13) 0.32013(13) 0.81404(7) 0.0159(4) Uani 1 1 d . . . O8_9 O 0.41927(11) 0.39462(11) 0.79059(6) 0.0255(4) Uani 1 1 d . . . O9_9 O 0.32187(10) 0.28385(10) 0.80341(5) 0.0201(4) Uani 1 1 d . . . O10_9 O 0.45813(10) 0.28389(11) 0.84724(6) 0.0224(4) Uani 1 1 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 Fe1_1 0.0100(2) 0.0116(2) 0.01092(17) -0.00062(13) 0.00167(14) -0.00014(14) O1_1 0.0131(9) 0.0154(8) 0.0097(7) -0.0005(6) 0.0014(6) -0.0017(7) O2_1 0.0123(9) 0.0180(9) 0.0118(7) -0.0019(7) 0.0037(7) -0.0019(7) O3_1 0.0115(9) 0.0165(9) 0.0143(7) -0.0049(7) 0.0034(7) -0.0029(7) O4_1 0.0154(9) 0.0186(9) 0.0123(8) -0.0022(7) 0.0042(7) -0.0046(7) O5_1 0.0143(9) 0.0256(10) 0.0144(8) -0.0069(7) 0.0044(7) -0.0064(8) O6_1 0.0259(10) 0.0185(9) 0.0120(8) 0.0003(7) 0.0018(7) 0.0089(8) O7_1 0.0218(9) 0.0162(9) 0.0172(8) -0.0010(7) -0.0026(7) 0.0074(7) C1_1 0.0156(13) 0.0161(13) 0.0207(12) -0.0033(10) 0.0053(10) -0.0071(11) C2_1 0.0103(13) 0.0198(14) 0.0226(12) -0.0049(11) 0.0023(10) -0.0019(11) C3_1 0.0198(14) 0.0191(14) 0.0121(11) -0.0039(10) 0.0005(10) -0.0031(11) C4_1 0.0210(14) 0.0165(13) 0.0133(11) -0.0068(10) 0.0054(10) 0.0001(11) C5_1 0.0129(14) 0.0300(16) 0.0173(12) -0.0023(11) 0.0056(10) -0.0021(11) C6_1 0.0197(14) 0.0315(16) 0.0161(12) -0.0010(11) 0.0076(11) -0.0107(12) C7_1 0.0199(14) 0.0152(13) 0.0178(12) -0.0051(10) 0.0026(10) -0.0088(11) C8_1 0.0188(14) 0.0168(13) 0.0166(12) -0.0031(10) -0.0009(10) -0.0031(11) C9_1 0.0126(13) 0.0206(13) 0.0108(11) -0.0011(10) 0.0026(10) 0.0016(11) C10_1 0.0171(14) 0.0197(14) 0.0117(11) 0.0034(10) 0.0037(10) -0.0010(11) Fe2_2 0.01046(19) 0.0118(2) 0.01299(17) -0.00029(13) 0.00268(14) -0.00007(13) O1_2 0.0174(9) 0.0200(9) 0.0129(8) 0.0000(7) 0.0016(7) -0.0034(7) O2_2 0.0144(9) 0.0195(9) 0.0131(8) -0.0012(7) 0.0029(7) -0.0005(7) O3_2 0.0138(9) 0.0199(9) 0.0168(8) -0.0059(7) 0.0032(7) -0.0006(7) O4_2 0.0193(9) 0.0198(9) 0.0148(8) -0.0023(7) 0.0049(7) -0.0035(8) O5_2 0.0196(10) 0.0288(10) 0.0211(9) -0.0106(8) 0.0080(7) -0.0090(8) O6_2 0.0261(10) 0.0171(9) 0.0129(8) -0.0012(7) 0.0006(7) 0.0070(7) O7_2 0.0233(10) 0.0148(9) 0.0152(8) -0.0033(7) -0.0042(7) 0.0041(7) C1_2 0.0172(14) 0.0203(14) 0.0242(13) 0.0015(11) 0.0016(11) -0.0057(11) C2_2 0.0138(14) 0.0254(14) 0.0196(12) -0.0019(11) 0.0006(10) -0.0065(11) C3_2 0.0251(14) 0.0156(13) 0.0125(11) -0.0035(10) -0.0005(10) 0.0001(11) C4_2 0.0205(14) 0.0157(13) 0.0162(12) -0.0041(10) 0.0029(10) 0.0019(11) C5_2 0.0154(14) 0.0258(15) 0.0179(12) -0.0019(11) 0.0056(10) -0.0026(11) C6_2 0.0195(14) 0.0278(15) 0.0181(12) -0.0012(11) 0.0056(11) -0.0043(12) C7_2 0.0239(15) 0.0169(14) 0.0180(12) -0.0070(10) 0.0001(11) -0.0041(11) C8_2 0.0182(14) 0.0166(14) 0.0243(13) -0.0040(11) -0.0003(11) -0.0052(11) C9_2 0.0174(13) 0.0224(14) 0.0122(11) 0.0008(10) 0.0060(10) 0.0053(11) C10_2 0.0261(15) 0.0246(14) 0.0123(11) 0.0006(10) 0.0048(11) -0.0015(12) Fe3_3 0.01042(19) 0.0120(2) 0.01267(17) -0.00088(13) 0.00215(13) -0.00067(13) O1_3 0.0170(9) 0.0187(9) 0.0128(8) -0.0004(7) 0.0010(7) -0.0042(7) O2_3 0.0149(9) 0.0228(9) 0.0139(8) -0.0021(7) 0.0027(7) -0.0011(7) O3_3 0.0173(9) 0.0202(9) 0.0151(8) -0.0028(7) 0.0019(7) -0.0002(7) O4_3 0.0198(9) 0.0228(10) 0.0140(8) -0.0020(7) 0.0034(7) -0.0042(7) O5_3 0.0205(10) 0.0290(10) 0.0192(8) -0.0097(8) 0.0070(7) -0.0093(8) O6_3 0.0234(10) 0.0187(9) 0.0124(8) -0.0002(7) 0.0008(7) 0.0068(7) O7_3 0.0230(10) 0.0209(9) 0.0155(8) -0.0004(7) 0.0000(7) 0.0071(8) C1_3 0.0194(14) 0.0191(14) 0.0252(13) -0.0031(11) 0.0063(11) -0.0070(11) C2_3 0.0187(14) 0.0284(15) 0.0217(13) -0.0055(11) 0.0049(11) -0.0105(12) C3_3 0.0241(14) 0.0215(14) 0.0120(11) -0.0068(10) -0.0012(10) 0.0016(12) C4_3 0.0222(14) 0.0182(14) 0.0130(11) -0.0010(10) 0.0010(10) 0.0058(11) C5_3 0.0174(14) 0.0338(16) 0.0208(12) -0.0037(11) 0.0062(11) -0.0072(12) C6_3 0.0217(14) 0.0346(16) 0.0194(13) -0.0012(11) 0.0060(11) -0.0111(12) C7_3 0.0240(15) 0.0209(14) 0.0202(12) -0.0059(11) 0.0013(11) -0.0077(12) C8_3 0.0207(14) 0.0223(14) 0.0195(12) -0.0048(11) 0.0013(11) -0.0092(11) C9_3 0.0188(14) 0.0201(14) 0.0088(11) 0.0005(10) 0.0041(10) 0.0025(11) C10_3 0.0265(15) 0.0205(14) 0.0110(11) 0.0005(10) 0.0046(10) -0.0010(12) N1_4 0.0181(12) 0.0149(11) 0.0121(9) -0.0035(9) 0.0041(9) 0.0014(9) O8_4 0.0273(10) 0.0150(9) 0.0165(8) 0.0047(7) 0.0041(7) -0.0044(8) O9_4 0.0288(10) 0.0230(10) 0.0195(9) 0.0030(7) -0.0011(8) -0.0126(8) O10_4 0.0231(10) 0.0296(10) 0.0233(9) 0.0025(8) -0.0057(8) 0.0087(8) N2_5 0.0165(11) 0.0149(12) 0.0177(10) -0.0018(9) 0.0062(9) 0.0035(9) O8_5 0.0330(11) 0.0161(10) 0.0295(9) 0.0055(8) 0.0119(8) -0.0018(8) O9_5 0.0257(10) 0.0226(10) 0.0176(8) -0.0018(7) -0.0006(7) -0.0092(8) O10_5 0.0243(10) 0.0284(10) 0.0206(9) -0.0027(8) -0.0097(8) 0.0031(8) N3_6 0.0213(12) 0.0166(12) 0.0164(10) -0.0033(9) 0.0088(9) -0.0006(10) O8_6 0.0359(12) 0.0211(10) 0.0428(11) 0.0076(9) 0.0148(9) -0.0077(9) O9_6 0.0256(10) 0.0256(10) 0.0170(8) -0.0009(7) -0.0051(8) -0.0047(8) O10_6 0.0210(10) 0.0260(10) 0.0207(9) 0.0027(8) -0.0033(7) 0.0035(8) N4_7 0.0149(11) 0.0157(11) 0.0155(10) -0.0017(9) 0.0042(9) 0.0022(9) O8_7 0.0395(12) 0.0176(10) 0.0383(10) 0.0082(8) 0.0191(9) -0.0048(9) O9_7 0.0213(10) 0.0282(10) 0.0175(8) -0.0044(7) -0.0045(7) -0.0059(8) O10_7 0.0208(10) 0.0256(10) 0.0192(8) 0.0026(7) -0.0069(7) 0.0017(8) N5_8 0.0194(12) 0.0142(11) 0.0139(10) -0.0019(9) 0.0041(9) 0.0013(9) O8_8 0.0280(10) 0.0176(9) 0.0173(8) 0.0048(7) 0.0040(7) -0.0061(8) O9_8 0.0345(11) 0.0188(9) 0.0182(8) 0.0018(7) -0.0030(8) -0.0125(8) O10_8 0.0214(10) 0.0258(10) 0.0260(9) 0.0041(8) -0.0089(8) 0.0043(8) N6_9 0.0182(12) 0.0166(12) 0.0132(10) -0.0048(9) 0.0038(9) -0.0007(10) O8_9 0.0368(11) 0.0186(10) 0.0217(9) 0.0033(8) 0.0062(8) -0.0106(8) O9_9 0.0202(10) 0.0187(9) 0.0198(8) 0.0028(7) -0.0049(7) -0.0046(8) O10_9 0.0164(9) 0.0284(10) 0.0212(9) -0.0007(8) -0.0040(7) 0.0051(8) _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_1 O7_1 2.0638(14) . ? Fe1_1 O6_1 2.0741(14) . ? Fe1_1 O5_1 2.1861(14) . ? Fe1_1 O2_1 2.2213(14) . ? Fe1_1 O4_1 2.2330(14) . ? Fe1_1 O3_1 2.2427(14) . ? Fe1_1 O1_1 2.2451(14) . ? O1_1 C1_1 1.439(2) . ? O1_1 C10_1 1.447(2) . ? O2_1 C2_1 1.438(2) . ? O2_1 C3_1 1.444(2) . ? O3_1 C4_1 1.442(2) . ? O3_1 C5_1 1.449(2) . ? O4_1 C7_1 1.443(2) . ? O4_1 C6_1 1.446(2) . ? O5_1 C8_1 1.425(2) . ? O5_1 C9_1 1.425(2) . ? O6_1 H6W1_1 0.8320(14) . ? O6_1 H6W2_1 0.8197(13) . ? O7_1 H7W1_1 0.8341(14) . ? O7_1 H7W2_1 0.8406(14) . ? C1_1 C2_1 1.508(3) . ? C1_1 H1A_1 0.9900 . ? C1_1 H1B_1 0.9900 . ? C2_1 H2A_1 0.9900 . ? C2_1 H2B_1 0.9900 . ? C3_1 C4_1 1.496(3) . ? C3_1 H3A_1 0.9900 . ? C3_1 H3B_1 0.9900 . ? C4_1 H4A_1 0.9900 . ? C4_1 H4B_1 0.9900 . ? C5_1 C6_1 1.503(3) . ? C5_1 H5A_1 0.9900 . ? C5_1 H5B_1 0.9900 . ? C6_1 H6A_1 0.9900 . ? C6_1 H6B_1 0.9900 . ? C7_1 C8_1 1.503(3) . ? C7_1 H7A_1 0.9900 . ? C7_1 H7B_1 0.9900 . ? C8_1 H8A_1 0.9900 . ? C8_1 H8B_1 0.9900 . ? C9_1 C10_1 1.509(3) . ? C9_1 H9A_1 0.9900 . ? C9_1 H9B_1 0.9900 . ? C10_1 H10A_1 0.9900 . ? C10_1 H10B_1 0.9900 . ? Fe2_2 O7_2 2.0547(14) . ? Fe2_2 O6_2 2.0701(14) . ? Fe2_2 O5_2 2.1790(14) . ? Fe2_2 O3_2 2.2293(14) . ? Fe2_2 O1_2 2.2358(15) . ? Fe2_2 O4_2 2.2443(15) . ? Fe2_2 O2_2 2.2453(14) . ? O1_2 C1_2 1.435(2) . ? O1_2 C10_2 1.441(2) . ? O2_2 C2_2 1.431(2) . ? O2_2 C3_2 1.436(2) . ? O3_2 C4_2 1.436(2) . ? O3_2 C5_2 1.440(2) . ? O4_2 C7_2 1.434(2) . ? O4_2 C6_2 1.438(2) . ? O5_2 C9_2 1.417(2) . ? O5_2 C8_2 1.426(2) . ? O6_2 H6W1_2 0.8214(14) . ? O6_2 H6W2_2 0.8286(13) . ? O7_2 H7W1_2 0.8331(13) . ? O7_2 H7W2_2 0.8266(14) . ? C1_2 C2_2 1.505(3) . ? C1_2 H1A_2 0.9900 . ? C1_2 H1B_2 0.9900 . ? C2_2 H2A_2 0.9900 . ? C2_2 H2B_2 0.9900 . ? C3_2 C4_2 1.496(3) . ? C3_2 H3A_2 0.9900 . ? C3_2 H3B_2 0.9900 . ? C4_2 H4A_2 0.9900 . ? C4_2 H4B_2 0.9900 . ? C5_2 C6_2 1.496(3) . ? C5_2 H5A_2 0.9900 . ? C5_2 H5B_2 0.9900 . ? C6_2 H6A_2 0.9900 . ? C6_2 H6B_2 0.9900 . ? C7_2 C8_2 1.511(3) . ? C7_2 H7A_2 0.9900 . ? C7_2 H7B_2 0.9900 . ? C8_2 H8A_2 0.9900 . ? C8_2 H8B_2 0.9900 . ? C9_2 C10_2 1.504(3) . ? C9_2 H9A_2 0.9900 . ? C9_2 H9B_2 0.9900 . ? C10_2 H10A_2 0.9900 . ? C10_2 H10B_2 0.9900 . ? Fe3_3 O7_3 2.0592(14) . ? Fe3_3 O6_3 2.0637(14) . ? Fe3_3 O5_3 2.1807(14) . ? Fe3_3 O2_3 2.2081(14) . ? Fe3_3 O4_3 2.2385(15) . ? Fe3_3 O3_3 2.2446(15) . ? Fe3_3 O1_3 2.2514(15) . ? O1_3 C1_3 1.433(2) . ? O1_3 C10_3 1.444(2) . ? O2_3 C2_3 1.436(2) . ? O2_3 C3_3 1.438(2) . ? O3_3 C4_3 1.430(2) . ? O3_3 C5_3 1.435(3) . ? O4_3 C7_3 1.437(2) . ? O4_3 C6_3 1.439(2) . ? O5_3 C9_3 1.424(2) . ? O5_3 C8_3 1.427(2) . ? O6_3 H6W1_3 0.8357(14) . ? O6_3 H6W2_3 0.8356(13) . ? O7_3 H7W1_3 0.8443(14) . ? O7_3 H7W2_3 0.8326(14) . ? C1_3 C2_3 1.507(3) . ? C1_3 H1A_3 0.9900 . ? C1_3 H1B_3 0.9900 . ? C2_3 H2A_3 0.9900 . ? C2_3 H2B_3 0.9900 . ? C3_3 C4_3 1.505(3) . ? C3_3 H3A_3 0.9900 . ? C3_3 H3B_3 0.9900 . ? C4_3 H4A_3 0.9900 . ? C4_3 H4B_3 0.9900 . ? C5_3 C6_3 1.496(3) . ? C5_3 H5A_3 0.9900 . ? C5_3 H5B_3 0.9900 . ? C6_3 H6A_3 0.9900 . ? C6_3 H6B_3 0.9900 . ? C7_3 C8_3 1.503(3) . ? C7_3 H7A_3 0.9900 . ? C7_3 H7B_3 0.9900 . ? C8_3 H8A_3 0.9900 . ? C8_3 H8B_3 0.9900 . ? C9_3 C10_3 1.507(3) . ? C9_3 H9A_3 0.9900 . ? C9_3 H9B_3 0.9900 . ? C10_3 H10A_3 0.9900 . ? C10_3 H10B_3 0.9900 . ? N1_4 O10_4 1.236(2) . ? N1_4 O8_4 1.258(2) . ? N1_4 O9_4 1.265(2) . ? N2_5 O10_5 1.233(2) . ? N2_5 O8_5 1.260(2) . ? N2_5 O9_5 1.264(2) . ? N3_6 O10_6 1.238(2) . ? N3_6 O8_6 1.239(2) . ? N3_6 O9_6 1.273(2) . ? N4_7 O8_7 1.240(2) . ? N4_7 O10_7 1.241(2) . ? N4_7 O9_7 1.270(2) . ? N5_8 O10_8 1.236(2) . ? N5_8 O8_8 1.259(2) . ? N5_8 O9_8 1.264(2) . ? N6_9 O10_9 1.235(2) . ? N6_9 O8_9 1.258(2) . ? N6_9 O9_9 1.264(2) . ? 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 O7_1 Fe1_1 O6_1 177.35(5) . . ? O7_1 Fe1_1 O5_1 91.00(5) . . ? O6_1 Fe1_1 O5_1 86.49(5) . . ? O7_1 Fe1_1 O2_1 82.07(5) . . ? O6_1 Fe1_1 O2_1 99.46(5) . . ? O5_1 Fe1_1 O2_1 143.54(5) . . ? O7_1 Fe1_1 O4_1 88.27(6) . . ? O6_1 Fe1_1 O4_1 91.70(6) . . ? O5_1 Fe1_1 O4_1 70.51(5) . . ? O2_1 Fe1_1 O4_1 144.23(5) . . ? O7_1 Fe1_1 O3_1 97.02(5) . . ? O6_1 Fe1_1 O3_1 85.51(5) . . ? O5_1 Fe1_1 O3_1 143.01(5) . . ? O2_1 Fe1_1 O3_1 73.45(5) . . ? O4_1 Fe1_1 O3_1 73.70(5) . . ? O7_1 Fe1_1 O1_1 88.43(5) . . ? O6_1 Fe1_1 O1_1 89.95(5) . . ? O5_1 Fe1_1 O1_1 70.98(5) . . ? O2_1 Fe1_1 O1_1 73.08(5) . . ? O4_1 Fe1_1 O1_1 141.27(5) . . ? O3_1 Fe1_1 O1_1 144.94(5) . . ? C1_1 O1_1 C10_1 112.65(15) . . ? C1_1 O1_1 Fe1_1 112.90(11) . . ? C10_1 O1_1 Fe1_1 111.64(12) . . ? C2_1 O2_1 C3_1 114.67(15) . . ? C2_1 O2_1 Fe1_1 113.74(11) . . ? C3_1 O2_1 Fe1_1 112.10(12) . . ? C4_1 O3_1 C5_1 114.34(15) . . ? C4_1 O3_1 Fe1_1 112.53(11) . . ? C5_1 O3_1 Fe1_1 110.66(11) . . ? C7_1 O4_1 C6_1 113.69(16) . . ? C7_1 O4_1 Fe1_1 112.77(12) . . ? C6_1 O4_1 Fe1_1 113.66(12) . . ? C8_1 O5_1 C9_1 117.89(15) . . ? C8_1 O5_1 Fe1_1 121.75(12) . . ? C9_1 O5_1 Fe1_1 120.26(11) . . ? Fe1_1 O6_1 H6W1_1 119.03(11) . . ? Fe1_1 O6_1 H6W2_1 133.33(13) . . ? H6W1_1 O6_1 H6W2_1 107.20(16) . . ? Fe1_1 O7_1 H7W1_1 130.26(12) . . ? Fe1_1 O7_1 H7W2_1 121.14(12) . . ? H7W1_1 O7_1 H7W2_1 105.10(15) . . ? O1_1 C1_1 C2_1 106.32(17) . . ? O1_1 C1_1 H1A_1 110.5 . . ? C2_1 C1_1 H1A_1 110.5 . . ? O1_1 C1_1 H1B_1 110.5 . . ? C2_1 C1_1 H1B_1 110.5 . . ? H1A_1 C1_1 H1B_1 108.7 . . ? O2_1 C2_1 C1_1 105.64(16) . . ? O2_1 C2_1 H2A_1 110.6 . . ? C1_1 C2_1 H2A_1 110.6 . . ? O2_1 C2_1 H2B_1 110.6 . . ? C1_1 C2_1 H2B_1 110.6 . . ? H2A_1 C2_1 H2B_1 108.7 . . ? O2_1 C3_1 C4_1 105.53(16) . . ? O2_1 C3_1 H3A_1 110.6 . . ? C4_1 C3_1 H3A_1 110.6 . . ? O2_1 C3_1 H3B_1 110.6 . . ? C4_1 C3_1 H3B_1 110.6 . . ? H3A_1 C3_1 H3B_1 108.8 . . ? O3_1 C4_1 C3_1 106.12(16) . . ? O3_1 C4_1 H4A_1 110.5 . . ? C3_1 C4_1 H4A_1 110.5 . . ? O3_1 C4_1 H4B_1 110.5 . . ? C3_1 C4_1 H4B_1 110.5 . . ? H4A_1 C4_1 H4B_1 108.7 . . ? O3_1 C5_1 C6_1 105.95(17) . . ? O3_1 C5_1 H5A_1 110.5 . . ? C6_1 C5_1 H5A_1 110.5 . . ? O3_1 C5_1 H5B_1 110.5 . . ? C6_1 C5_1 H5B_1 110.5 . . ? H5A_1 C5_1 H5B_1 108.7 . . ? O4_1 C6_1 C5_1 106.45(17) . . ? O4_1 C6_1 H6A_1 110.4 . . ? C5_1 C6_1 H6A_1 110.4 . . ? O4_1 C6_1 H6B_1 110.4 . . ? C5_1 C6_1 H6B_1 110.4 . . ? H6A_1 C6_1 H6B_1 108.6 . . ? O4_1 C7_1 C8_1 106.87(17) . . ? O4_1 C7_1 H7A_1 110.3 . . ? C8_1 C7_1 H7A_1 110.3 . . ? O4_1 C7_1 H7B_1 110.3 . . ? C8_1 C7_1 H7B_1 110.3 . . ? H7A_1 C7_1 H7B_1 108.6 . . ? O5_1 C8_1 C7_1 105.76(16) . . ? O5_1 C8_1 H8A_1 110.6 . . ? C7_1 C8_1 H8A_1 110.6 . . ? O5_1 C8_1 H8B_1 110.6 . . ? C7_1 C8_1 H8B_1 110.6 . . ? H8A_1 C8_1 H8B_1 108.7 . . ? O5_1 C9_1 C10_1 106.51(16) . . ? O5_1 C9_1 H9A_1 110.4 . . ? C10_1 C9_1 H9A_1 110.4 . . ? O5_1 C9_1 H9B_1 110.4 . . ? C10_1 C9_1 H9B_1 110.4 . . ? H9A_1 C9_1 H9B_1 108.6 . . ? O1_1 C10_1 C9_1 105.18(16) . . ? O1_1 C10_1 H10A_1 110.7 . . ? C9_1 C10_1 H10A_1 110.7 . . ? O1_1 C10_1 H10B_1 110.7 . . ? C9_1 C10_1 H10B_1 110.7 . . ? H10A_1 C10_1 H10B_1 108.8 . . ? O7_2 Fe2_2 O6_2 177.19(5) . . ? O7_2 Fe2_2 O5_2 88.93(6) . . ? O6_2 Fe2_2 O5_2 88.28(6) . . ? O7_2 Fe2_2 O3_2 96.99(5) . . ? O6_2 Fe2_2 O3_2 85.46(5) . . ? O5_2 Fe2_2 O3_2 143.69(6) . . ? O7_2 Fe2_2 O1_2 89.96(6) . . ? O6_2 Fe2_2 O1_2 88.87(6) . . ? O5_2 Fe2_2 O1_2 71.77(5) . . ? O3_2 Fe2_2 O1_2 143.59(5) . . ? O7_2 Fe2_2 O4_2 89.24(6) . . ? O6_2 Fe2_2 O4_2 90.13(6) . . ? O5_2 Fe2_2 O4_2 70.68(5) . . ? O3_2 Fe2_2 O4_2 73.61(5) . . ? O1_2 Fe2_2 O4_2 142.45(5) . . ? O7_2 Fe2_2 O2_2 81.78(5) . . ? O6_2 Fe2_2 O2_2 100.30(5) . . ? O5_2 Fe2_2 O2_2 143.37(6) . . ? O3_2 Fe2_2 O2_2 72.86(5) . . ? O1_2 Fe2_2 O2_2 72.87(5) . . ? O4_2 Fe2_2 O2_2 143.84(5) . . ? C1_2 O1_2 C10_2 112.68(16) . . ? C1_2 O1_2 Fe2_2 113.23(12) . . ? C10_2 O1_2 Fe2_2 111.78(12) . . ? C2_2 O2_2 C3_2 114.57(15) . . ? C2_2 O2_2 Fe2_2 113.48(12) . . ? C3_2 O2_2 Fe2_2 112.93(12) . . ? C4_2 O3_2 C5_2 114.22(16) . . ? C4_2 O3_2 Fe2_2 113.85(12) . . ? C5_2 O3_2 Fe2_2 111.14(11) . . ? C7_2 O4_2 C6_2 114.21(16) . . ? C7_2 O4_2 Fe2_2 111.60(12) . . ? C6_2 O4_2 Fe2_2 113.02(12) . . ? C9_2 O5_2 C8_2 117.86(16) . . ? C9_2 O5_2 Fe2_2 119.79(12) . . ? C8_2 O5_2 Fe2_2 121.76(13) . . ? Fe2_2 O6_2 H6W1_2 120.94(12) . . ? Fe2_2 O6_2 H6W2_2 127.29(13) . . ? H6W1_2 O6_2 H6W2_2 107.84(16) . . ? Fe2_2 O7_2 H7W1_2 123.74(12) . . ? Fe2_2 O7_2 H7W2_2 124.50(12) . . ? H7W1_2 O7_2 H7W2_2 107.30(16) . . ? O1_2 C1_2 C2_2 106.76(17) . . ? O1_2 C1_2 H1A_2 110.4 . . ? C2_2 C1_2 H1A_2 110.4 . . ? O1_2 C1_2 H1B_2 110.4 . . ? C2_2 C1_2 H1B_2 110.4 . . ? H1A_2 C1_2 H1B_2 108.6 . . ? O2_2 C2_2 C1_2 105.86(17) . . ? O2_2 C2_2 H2A_2 110.6 . . ? C1_2 C2_2 H2A_2 110.6 . . ? O2_2 C2_2 H2B_2 110.6 . . ? C1_2 C2_2 H2B_2 110.6 . . ? H2A_2 C2_2 H2B_2 108.7 . . ? O2_2 C3_2 C4_2 105.97(17) . . ? O2_2 C3_2 H3A_2 110.5 . . ? C4_2 C3_2 H3A_2 110.5 . . ? O2_2 C3_2 H3B_2 110.5 . . ? C4_2 C3_2 H3B_2 110.5 . . ? H3A_2 C3_2 H3B_2 108.7 . . ? O3_2 C4_2 C3_2 106.87(17) . . ? O3_2 C4_2 H4A_2 110.3 . . ? C3_2 C4_2 H4A_2 110.3 . . ? O3_2 C4_2 H4B_2 110.3 . . ? C3_2 C4_2 H4B_2 110.3 . . ? H4A_2 C4_2 H4B_2 108.6 . . ? O3_2 C5_2 C6_2 106.41(18) . . ? O3_2 C5_2 H5A_2 110.4 . . ? C6_2 C5_2 H5A_2 110.4 . . ? O3_2 C5_2 H5B_2 110.4 . . ? C6_2 C5_2 H5B_2 110.4 . . ? H5A_2 C5_2 H5B_2 108.6 . . ? O4_2 C6_2 C5_2 106.38(18) . . ? O4_2 C6_2 H6A_2 110.5 . . ? C5_2 C6_2 H6A_2 110.5 . . ? O4_2 C6_2 H6B_2 110.5 . . ? C5_2 C6_2 H6B_2 110.5 . . ? H6A_2 C6_2 H6B_2 108.6 . . ? O4_2 C7_2 C8_2 107.22(17) . . ? O4_2 C7_2 H7A_2 110.3 . . ? C8_2 C7_2 H7A_2 110.3 . . ? O4_2 C7_2 H7B_2 110.3 . . ? C8_2 C7_2 H7B_2 110.3 . . ? H7A_2 C7_2 H7B_2 108.5 . . ? O5_2 C8_2 C7_2 106.21(17) . . ? O5_2 C8_2 H8A_2 110.5 . . ? C7_2 C8_2 H8A_2 110.5 . . ? O5_2 C8_2 H8B_2 110.5 . . ? C7_2 C8_2 H8B_2 110.5 . . ? H8A_2 C8_2 H8B_2 108.7 . . ? O5_2 C9_2 C10_2 105.89(17) . . ? O5_2 C9_2 H9A_2 110.6 . . ? C10_2 C9_2 H9A_2 110.6 . . ? O5_2 C9_2 H9B_2 110.6 . . ? C10_2 C9_2 H9B_2 110.6 . . ? H9A_2 C9_2 H9B_2 108.7 . . ? O1_2 C10_2 C9_2 106.66(17) . . ? O1_2 C10_2 H10A_2 110.4 . . ? C9_2 C10_2 H10A_2 110.4 . . ? O1_2 C10_2 H10B_2 110.4 . . ? C9_2 C10_2 H10B_2 110.4 . . ? H10A_2 C10_2 H10B_2 108.6 . . ? O7_3 Fe3_3 O6_3 178.29(6) . . ? O7_3 Fe3_3 O5_3 88.22(6) . . ? O6_3 Fe3_3 O5_3 90.14(6) . . ? O7_3 Fe3_3 O2_3 83.17(6) . . ? O6_3 Fe3_3 O2_3 98.45(6) . . ? O5_3 Fe3_3 O2_3 143.07(6) . . ? O7_3 Fe3_3 O4_3 88.90(6) . . ? O6_3 Fe3_3 O4_3 90.08(6) . . ? O5_3 Fe3_3 O4_3 70.79(5) . . ? O2_3 Fe3_3 O4_3 144.35(6) . . ? O7_3 Fe3_3 O3_3 97.29(5) . . ? O6_3 Fe3_3 O3_3 83.72(5) . . ? O5_3 Fe3_3 O3_3 143.43(6) . . ? O2_3 Fe3_3 O3_3 73.45(5) . . ? O4_3 Fe3_3 O3_3 73.19(5) . . ? O7_3 Fe3_3 O1_3 91.06(6) . . ? O6_3 Fe3_3 O1_3 88.90(6) . . ? O5_3 Fe3_3 O1_3 71.40(5) . . ? O2_3 Fe3_3 O1_3 72.93(5) . . ? O4_3 Fe3_3 O1_3 142.18(5) . . ? O3_3 Fe3_3 O1_3 144.03(5) . . ? C1_3 O1_3 C10_3 112.82(16) . . ? C1_3 O1_3 Fe3_3 112.75(12) . . ? C10_3 O1_3 Fe3_3 112.19(12) . . ? C2_3 O2_3 C3_3 114.36(15) . . ? C2_3 O2_3 Fe3_3 114.36(12) . . ? C3_3 O2_3 Fe3_3 113.51(12) . . ? C4_3 O3_3 C5_3 114.61(16) . . ? C4_3 O3_3 Fe3_3 111.84(12) . . ? C5_3 O3_3 Fe3_3 111.91(12) . . ? C7_3 O4_3 C6_3 113.42(16) . . ? C7_3 O4_3 Fe3_3 111.58(13) . . ? C6_3 O4_3 Fe3_3 113.35(12) . . ? C9_3 O5_3 C8_3 118.05(16) . . ? C9_3 O5_3 Fe3_3 119.76(12) . . ? C8_3 O5_3 Fe3_3 121.40(12) . . ? Fe3_3 O6_3 H6W1_3 122.68(11) . . ? Fe3_3 O6_3 H6W2_3 131.27(12) . . ? H6W1_3 O6_3 H6W2_3 105.80(15) . . ? Fe3_3 O7_3 H7W1_3 129.54(12) . . ? Fe3_3 O7_3 H7W2_3 124.33(13) . . ? H7W1_3 O7_3 H7W2_3 105.25(15) . . ? O1_3 C1_3 C2_3 106.32(17) . . ? O1_3 C1_3 H1A_3 110.5 . . ? C2_3 C1_3 H1A_3 110.5 . . ? O1_3 C1_3 H1B_3 110.5 . . ? C2_3 C1_3 H1B_3 110.5 . . ? H1A_3 C1_3 H1B_3 108.7 . . ? O2_3 C2_3 C1_3 105.59(17) . . ? O2_3 C2_3 H2A_3 110.6 . . ? C1_3 C2_3 H2A_3 110.6 . . ? O2_3 C2_3 H2B_3 110.6 . . ? C1_3 C2_3 H2B_3 110.6 . . ? H2A_3 C2_3 H2B_3 108.8 . . ? O2_3 C3_3 C4_3 105.58(16) . . ? O2_3 C3_3 H3A_3 110.6 . . ? C4_3 C3_3 H3A_3 110.6 . . ? O2_3 C3_3 H3B_3 110.6 . . ? C4_3 C3_3 H3B_3 110.6 . . ? H3A_3 C3_3 H3B_3 108.8 . . ? O3_3 C4_3 C3_3 106.16(17) . . ? O3_3 C4_3 H4A_3 110.5 . . ? C3_3 C4_3 H4A_3 110.5 . . ? O3_3 C4_3 H4B_3 110.5 . . ? C3_3 C4_3 H4B_3 110.5 . . ? H4A_3 C4_3 H4B_3 108.7 . . ? O3_3 C5_3 C6_3 106.27(19) . . ? O3_3 C5_3 H5A_3 110.5 . . ? C6_3 C5_3 H5A_3 110.5 . . ? O3_3 C5_3 H5B_3 110.5 . . ? C6_3 C5_3 H5B_3 110.5 . . ? H5A_3 C5_3 H5B_3 108.7 . . ? O4_3 C6_3 C5_3 106.57(18) . . ? O4_3 C6_3 H6A_3 110.4 . . ? C5_3 C6_3 H6A_3 110.4 . . ? O4_3 C6_3 H6B_3 110.4 . . ? C5_3 C6_3 H6B_3 110.4 . . ? H6A_3 C6_3 H6B_3 108.6 . . ? O4_3 C7_3 C8_3 107.18(18) . . ? O4_3 C7_3 H7A_3 110.3 . . ? C8_3 C7_3 H7A_3 110.3 . . ? O4_3 C7_3 H7B_3 110.3 . . ? C8_3 C7_3 H7B_3 110.3 . . ? H7A_3 C7_3 H7B_3 108.5 . . ? O5_3 C8_3 C7_3 106.17(17) . . ? O5_3 C8_3 H8A_3 110.5 . . ? C7_3 C8_3 H8A_3 110.5 . . ? O5_3 C8_3 H8B_3 110.5 . . ? C7_3 C8_3 H8B_3 110.5 . . ? H8A_3 C8_3 H8B_3 108.7 . . ? O5_3 C9_3 C10_3 106.00(16) . . ? O5_3 C9_3 H9A_3 110.5 . . ? C10_3 C9_3 H9A_3 110.5 . . ? O5_3 C9_3 H9B_3 110.5 . . ? C10_3 C9_3 H9B_3 110.5 . . ? H9A_3 C9_3 H9B_3 108.7 . . ? O1_3 C10_3 C9_3 105.72(17) . . ? O1_3 C10_3 H10A_3 110.6 . . ? C9_3 C10_3 H10A_3 110.6 . . ? O1_3 C10_3 H10B_3 110.6 . . ? C9_3 C10_3 H10B_3 110.6 . . ? H10A_3 C10_3 H10B_3 108.7 . . ? O10_4 N1_4 O8_4 120.93(19) . . ? O10_4 N1_4 O9_4 120.21(18) . . ? O8_4 N1_4 O9_4 118.84(17) . . ? O10_5 N2_5 O8_5 121.74(19) . . ? O10_5 N2_5 O9_5 120.50(18) . . ? O8_5 N2_5 O9_5 117.76(17) . . ? O10_6 N3_6 O8_6 121.8(2) . . ? O10_6 N3_6 O9_6 119.15(19) . . ? O8_6 N3_6 O9_6 119.07(19) . . ? O8_7 N4_7 O10_7 121.73(19) . . ? O8_7 N4_7 O9_7 119.23(18) . . ? O10_7 N4_7 O9_7 119.03(18) . . ? O10_8 N5_8 O8_8 120.98(19) . . ? O10_8 N5_8 O9_8 120.38(18) . . ? O8_8 N5_8 O9_8 118.63(17) . . ? O10_9 N6_9 O8_9 121.24(19) . . ? O10_9 N6_9 O9_9 120.51(19) . . ? O8_9 N6_9 O9_9 118.24(18) . . ? 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 O7_1 Fe1_1 O1_1 C1_1 66.44(12) . . . . ? O6_1 Fe1_1 O1_1 C1_1 -115.65(13) . . . . ? O5_1 Fe1_1 O1_1 C1_1 158.04(13) . . . . ? O2_1 Fe1_1 O1_1 C1_1 -15.75(12) . . . . ? O4_1 Fe1_1 O1_1 C1_1 151.70(12) . . . . ? O3_1 Fe1_1 O1_1 C1_1 -33.57(16) . . . . ? O7_1 Fe1_1 O1_1 C10_1 -61.68(13) . . . . ? O6_1 Fe1_1 O1_1 C10_1 116.23(13) . . . . ? O5_1 Fe1_1 O1_1 C10_1 29.92(12) . . . . ? O2_1 Fe1_1 O1_1 C10_1 -143.87(13) . . . . ? O4_1 Fe1_1 O1_1 C10_1 23.58(16) . . . . ? O3_1 Fe1_1 O1_1 C10_1 -161.69(12) . . . . ? O7_1 Fe1_1 O2_1 C2_1 -108.34(13) . . . . ? O6_1 Fe1_1 O2_1 C2_1 69.47(13) . . . . ? O5_1 Fe1_1 O2_1 C2_1 -27.47(17) . . . . ? O4_1 Fe1_1 O2_1 C2_1 175.89(12) . . . . ? O3_1 Fe1_1 O2_1 C2_1 151.87(14) . . . . ? O1_1 Fe1_1 O2_1 C2_1 -17.56(12) . . . . ? O7_1 Fe1_1 O2_1 C3_1 119.53(13) . . . . ? O6_1 Fe1_1 O2_1 C3_1 -62.66(13) . . . . ? O5_1 Fe1_1 O2_1 C3_1 -159.60(12) . . . . ? O4_1 Fe1_1 O2_1 C3_1 43.76(17) . . . . ? O3_1 Fe1_1 O2_1 C3_1 19.74(12) . . . . ? O1_1 Fe1_1 O2_1 C3_1 -149.69(14) . . . . ? O7_1 Fe1_1 O3_1 C4_1 -65.51(13) . . . . ? O6_1 Fe1_1 O3_1 C4_1 115.28(13) . . . . ? O5_1 Fe1_1 O3_1 C4_1 -166.63(12) . . . . ? O2_1 Fe1_1 O3_1 C4_1 14.02(12) . . . . ? O4_1 Fe1_1 O3_1 C4_1 -151.63(13) . . . . ? O1_1 Fe1_1 O3_1 C4_1 31.81(17) . . . . ? O7_1 Fe1_1 O3_1 C5_1 63.79(13) . . . . ? O6_1 Fe1_1 O3_1 C5_1 -115.42(13) . . . . ? O5_1 Fe1_1 O3_1 C5_1 -37.33(16) . . . . ? O2_1 Fe1_1 O3_1 C5_1 143.32(13) . . . . ? O4_1 Fe1_1 O3_1 C5_1 -22.33(12) . . . . ? O1_1 Fe1_1 O3_1 C5_1 161.11(12) . . . . ? O7_1 Fe1_1 O4_1 C7_1 120.21(13) . . . . ? O6_1 Fe1_1 O4_1 C7_1 -57.14(13) . . . . ? O5_1 Fe1_1 O4_1 C7_1 28.53(12) . . . . ? O2_1 Fe1_1 O4_1 C7_1 -165.94(12) . . . . ? O3_1 Fe1_1 O4_1 C7_1 -141.96(13) . . . . ? O1_1 Fe1_1 O4_1 C7_1 34.89(16) . . . . ? O7_1 Fe1_1 O4_1 C6_1 -108.51(14) . . . . ? O6_1 Fe1_1 O4_1 C6_1 74.13(14) . . . . ? O5_1 Fe1_1 O4_1 C6_1 159.81(15) . . . . ? O2_1 Fe1_1 O4_1 C6_1 -34.67(18) . . . . ? O3_1 Fe1_1 O4_1 C6_1 -10.68(13) . . . . ? O1_1 Fe1_1 O4_1 C6_1 166.16(12) . . . . ? O7_1 Fe1_1 O5_1 C8_1 -88.61(15) . . . . ? O6_1 Fe1_1 O5_1 C8_1 92.24(15) . . . . ? O2_1 Fe1_1 O5_1 C8_1 -166.58(13) . . . . ? O4_1 Fe1_1 O5_1 C8_1 -0.81(14) . . . . ? O3_1 Fe1_1 O5_1 C8_1 14.48(19) . . . . ? O1_1 Fe1_1 O5_1 C8_1 -176.60(16) . . . . ? O7_1 Fe1_1 O5_1 C9_1 87.68(14) . . . . ? O6_1 Fe1_1 O5_1 C9_1 -91.46(14) . . . . ? O2_1 Fe1_1 O5_1 C9_1 9.72(19) . . . . ? O4_1 Fe1_1 O5_1 C9_1 175.49(15) . . . . ? O3_1 Fe1_1 O5_1 C9_1 -169.23(13) . . . . ? O1_1 Fe1_1 O5_1 C9_1 -0.31(13) . . . . ? C10_1 O1_1 C1_1 C2_1 171.87(17) . . . . ? Fe1_1 O1_1 C1_1 C2_1 44.27(19) . . . . ? C3_1 O2_1 C2_1 C1_1 176.66(17) . . . . ? Fe1_1 O2_1 C2_1 C1_1 45.78(19) . . . . ? O1_1 C1_1 C2_1 O2_1 -57.7(2) . . . . ? C2_1 O2_1 C3_1 C4_1 179.58(17) . . . . ? Fe1_1 O2_1 C3_1 C4_1 -48.76(18) . . . . ? C5_1 O3_1 C4_1 C3_1 -171.08(16) . . . . ? Fe1_1 O3_1 C4_1 C3_1 -43.71(18) . . . . ? O2_1 C3_1 C4_1 O3_1 59.7(2) . . . . ? C4_1 O3_1 C5_1 C6_1 178.79(16) . . . . ? Fe1_1 O3_1 C5_1 C6_1 50.47(18) . . . . ? C7_1 O4_1 C6_1 C5_1 171.06(17) . . . . ? Fe1_1 O4_1 C6_1 C5_1 40.2(2) . . . . ? O3_1 C5_1 C6_1 O4_1 -58.9(2) . . . . ? C6_1 O4_1 C7_1 C8_1 177.96(17) . . . . ? Fe1_1 O4_1 C7_1 C8_1 -50.78(19) . . . . ? C9_1 O5_1 C8_1 C7_1 158.93(17) . . . . ? Fe1_1 O5_1 C8_1 C7_1 -24.7(2) . . . . ? O4_1 C7_1 C8_1 O5_1 46.5(2) . . . . ? C8_1 O5_1 C9_1 C10_1 149.34(17) . . . . ? Fe1_1 O5_1 C9_1 C10_1 -27.1(2) . . . . ? C1_1 O1_1 C10_1 C9_1 178.70(16) . . . . ? Fe1_1 O1_1 C10_1 C9_1 -53.04(18) . . . . ? O5_1 C9_1 C10_1 O1_1 50.0(2) . . . . ? O7_2 Fe2_2 O1_2 C1_2 -65.19(13) . . . . ? O6_2 Fe2_2 O1_2 C1_2 117.36(13) . . . . ? O5_2 Fe2_2 O1_2 C1_2 -154.07(14) . . . . ? O3_2 Fe2_2 O1_2 C1_2 36.58(17) . . . . ? O4_2 Fe2_2 O1_2 C1_2 -153.90(12) . . . . ? O2_2 Fe2_2 O1_2 C1_2 16.22(12) . . . . ? O7_2 Fe2_2 O1_2 C10_2 63.37(14) . . . . ? O6_2 Fe2_2 O1_2 C10_2 -114.08(14) . . . . ? O5_2 Fe2_2 O1_2 C10_2 -25.51(13) . . . . ? O3_2 Fe2_2 O1_2 C10_2 165.14(12) . . . . ? O4_2 Fe2_2 O1_2 C10_2 -25.34(17) . . . . ? O2_2 Fe2_2 O1_2 C10_2 144.78(14) . . . . ? O7_2 Fe2_2 O2_2 C2_2 109.29(13) . . . . ? O6_2 Fe2_2 O2_2 C2_2 -68.80(13) . . . . ? O5_2 Fe2_2 O2_2 C2_2 32.35(17) . . . . ? O3_2 Fe2_2 O2_2 C2_2 -150.74(14) . . . . ? O1_2 Fe2_2 O2_2 C2_2 16.78(12) . . . . ? O4_2 Fe2_2 O2_2 C2_2 -173.43(12) . . . . ? O7_2 Fe2_2 O2_2 C3_2 -118.17(14) . . . . ? O6_2 Fe2_2 O2_2 C3_2 63.73(13) . . . . ? O5_2 Fe2_2 O2_2 C3_2 164.89(13) . . . . ? O3_2 Fe2_2 O2_2 C3_2 -18.20(13) . . . . ? O1_2 Fe2_2 O2_2 C3_2 149.32(14) . . . . ? O4_2 Fe2_2 O2_2 C3_2 -40.89(17) . . . . ? O7_2 Fe2_2 O3_2 C4_2 64.67(13) . . . . ? O6_2 Fe2_2 O3_2 C4_2 -116.72(13) . . . . ? O5_2 Fe2_2 O3_2 C4_2 162.43(13) . . . . ? O1_2 Fe2_2 O3_2 C4_2 -34.82(17) . . . . ? O4_2 Fe2_2 O3_2 C4_2 151.81(14) . . . . ? O2_2 Fe2_2 O3_2 C4_2 -14.46(12) . . . . ? O7_2 Fe2_2 O3_2 C5_2 -66.01(13) . . . . ? O6_2 Fe2_2 O3_2 C5_2 112.60(13) . . . . ? O5_2 Fe2_2 O3_2 C5_2 31.74(17) . . . . ? O1_2 Fe2_2 O3_2 C5_2 -165.51(12) . . . . ? O4_2 Fe2_2 O3_2 C5_2 21.13(12) . . . . ? O2_2 Fe2_2 O3_2 C5_2 -145.15(14) . . . . ? O7_2 Fe2_2 O4_2 C7_2 -120.24(13) . . . . ? O6_2 Fe2_2 O4_2 C7_2 57.02(13) . . . . ? O5_2 Fe2_2 O4_2 C7_2 -31.11(12) . . . . ? O3_2 Fe2_2 O4_2 C7_2 142.25(13) . . . . ? O1_2 Fe2_2 O4_2 C7_2 -31.29(16) . . . . ? O2_2 Fe2_2 O4_2 C7_2 164.85(12) . . . . ? O7_2 Fe2_2 O4_2 C6_2 109.42(14) . . . . ? O6_2 Fe2_2 O4_2 C6_2 -73.32(14) . . . . ? O5_2 Fe2_2 O4_2 C6_2 -161.45(14) . . . . ? O3_2 Fe2_2 O4_2 C6_2 11.91(13) . . . . ? O1_2 Fe2_2 O4_2 C6_2 -161.62(12) . . . . ? O2_2 Fe2_2 O4_2 C6_2 34.51(18) . . . . ? O7_2 Fe2_2 O5_2 C9_2 -94.78(15) . . . . ? O6_2 Fe2_2 O5_2 C9_2 84.91(15) . . . . ? O3_2 Fe2_2 O5_2 C9_2 164.85(13) . . . . ? O1_2 Fe2_2 O5_2 C9_2 -4.46(14) . . . . ? O4_2 Fe2_2 O5_2 C9_2 175.65(16) . . . . ? O2_2 Fe2_2 O5_2 C9_2 -20.1(2) . . . . ? O7_2 Fe2_2 O5_2 C8_2 94.30(16) . . . . ? O6_2 Fe2_2 O5_2 C8_2 -86.01(16) . . . . ? O3_2 Fe2_2 O5_2 C8_2 -6.1(2) . . . . ? O1_2 Fe2_2 O5_2 C8_2 -175.39(17) . . . . ? O4_2 Fe2_2 O5_2 C8_2 4.72(15) . . . . ? O2_2 Fe2_2 O5_2 C8_2 168.94(13) . . . . ? C10_2 O1_2 C1_2 C2_2 -172.70(18) . . . . ? Fe2_2 O1_2 C1_2 C2_2 -44.6(2) . . . . ? C3_2 O2_2 C2_2 C1_2 -176.42(17) . . . . ? Fe2_2 O2_2 C2_2 C1_2 -44.7(2) . . . . ? O1_2 C1_2 C2_2 O2_2 57.4(2) . . . . ? C2_2 O2_2 C3_2 C4_2 177.90(17) . . . . ? Fe2_2 O2_2 C3_2 C4_2 45.90(19) . . . . ? C5_2 O3_2 C4_2 C3_2 172.16(17) . . . . ? Fe2_2 O3_2 C4_2 C3_2 43.02(19) . . . . ? O2_2 C3_2 C4_2 O3_2 -57.1(2) . . . . ? C4_2 O3_2 C5_2 C6_2 179.85(17) . . . . ? Fe2_2 O3_2 C5_2 C6_2 -49.66(19) . . . . ? C7_2 O4_2 C6_2 C5_2 -170.19(17) . . . . ? Fe2_2 O4_2 C6_2 C5_2 -41.2(2) . . . . ? O3_2 C5_2 C6_2 O4_2 59.1(2) . . . . ? C6_2 O4_2 C7_2 C8_2 -178.33(18) . . . . ? Fe2_2 O4_2 C7_2 C8_2 51.95(19) . . . . ? C9_2 O5_2 C8_2 C7_2 -150.85(18) . . . . ? Fe2_2 O5_2 C8_2 C7_2 20.2(2) . . . . ? O4_2 C7_2 C8_2 O5_2 -45.1(2) . . . . ? C8_2 O5_2 C9_2 C10_2 -157.51(18) . . . . ? Fe2_2 O5_2 C9_2 C10_2 31.2(2) . . . . ? C1_2 O1_2 C10_2 C9_2 178.63(17) . . . . ? Fe2_2 O1_2 C10_2 C9_2 49.8(2) . . . . ? O5_2 C9_2 C10_2 O1_2 -50.8(2) . . . . ? O7_3 Fe3_3 O1_3 C1_3 -66.34(13) . . . . ? O6_3 Fe3_3 O1_3 C1_3 115.37(13) . . . . ? O5_3 Fe3_3 O1_3 C1_3 -154.11(14) . . . . ? O2_3 Fe3_3 O1_3 C1_3 16.18(13) . . . . ? O4_3 Fe3_3 O1_3 C1_3 -155.92(12) . . . . ? O3_3 Fe3_3 O1_3 C1_3 37.64(17) . . . . ? O7_3 Fe3_3 O1_3 C10_3 62.35(13) . . . . ? O6_3 Fe3_3 O1_3 C10_3 -115.94(13) . . . . ? O5_3 Fe3_3 O1_3 C10_3 -25.42(13) . . . . ? O2_3 Fe3_3 O1_3 C10_3 144.88(14) . . . . ? O4_3 Fe3_3 O1_3 C10_3 -27.22(17) . . . . ? O3_3 Fe3_3 O1_3 C10_3 166.33(12) . . . . ? O7_3 Fe3_3 O2_3 C2_3 110.33(14) . . . . ? O6_3 Fe3_3 O2_3 C2_3 -69.11(14) . . . . ? O5_3 Fe3_3 O2_3 C2_3 32.53(18) . . . . ? O4_3 Fe3_3 O2_3 C2_3 -171.20(13) . . . . ? O3_3 Fe3_3 O2_3 C2_3 -149.94(14) . . . . ? O1_3 Fe3_3 O2_3 C2_3 17.11(13) . . . . ? O7_3 Fe3_3 O2_3 C3_3 -115.98(14) . . . . ? O6_3 Fe3_3 O2_3 C3_3 64.58(14) . . . . ? O5_3 Fe3_3 O2_3 C3_3 166.22(13) . . . . ? O4_3 Fe3_3 O2_3 C3_3 -37.51(18) . . . . ? O3_3 Fe3_3 O2_3 C3_3 -16.25(13) . . . . ? O1_3 Fe3_3 O2_3 C3_3 150.80(14) . . . . ? O7_3 Fe3_3 O3_3 C4_3 63.10(13) . . . . ? O6_3 Fe3_3 O3_3 C4_3 -118.28(13) . . . . ? O5_3 Fe3_3 O3_3 C4_3 160.00(12) . . . . ? O2_3 Fe3_3 O3_3 C4_3 -17.52(12) . . . . ? O4_3 Fe3_3 O3_3 C4_3 149.73(13) . . . . ? O1_3 Fe3_3 O3_3 C4_3 -38.91(17) . . . . ? O7_3 Fe3_3 O3_3 C5_3 -67.05(14) . . . . ? O6_3 Fe3_3 O3_3 C5_3 111.56(14) . . . . ? O5_3 Fe3_3 O3_3 C5_3 29.84(18) . . . . ? O2_3 Fe3_3 O3_3 C5_3 -147.67(14) . . . . ? O4_3 Fe3_3 O3_3 C5_3 19.58(13) . . . . ? O1_3 Fe3_3 O3_3 C5_3 -169.06(12) . . . . ? O7_3 Fe3_3 O4_3 C7_3 -119.11(13) . . . . ? O6_3 Fe3_3 O4_3 C7_3 59.51(13) . . . . ? O5_3 Fe3_3 O4_3 C7_3 -30.61(12) . . . . ? O2_3 Fe3_3 O4_3 C7_3 164.22(12) . . . . ? O3_3 Fe3_3 O4_3 C7_3 142.93(13) . . . . ? O1_3 Fe3_3 O4_3 C7_3 -28.80(16) . . . . ? O7_3 Fe3_3 O4_3 C6_3 111.37(14) . . . . ? O6_3 Fe3_3 O4_3 C6_3 -70.01(14) . . . . ? O5_3 Fe3_3 O4_3 C6_3 -160.13(15) . . . . ? O2_3 Fe3_3 O4_3 C6_3 34.70(18) . . . . ? O3_3 Fe3_3 O4_3 C6_3 13.41(14) . . . . ? O1_3 Fe3_3 O4_3 C6_3 -158.32(13) . . . . ? O7_3 Fe3_3 O5_3 C9_3 -97.12(15) . . . . ? O6_3 Fe3_3 O5_3 C9_3 83.39(15) . . . . ? O2_3 Fe3_3 O5_3 C9_3 -20.96(19) . . . . ? O4_3 Fe3_3 O5_3 C9_3 173.42(15) . . . . ? O3_3 Fe3_3 O5_3 C9_3 163.01(13) . . . . ? O1_3 Fe3_3 O5_3 C9_3 -5.41(14) . . . . ? O7_3 Fe3_3 O5_3 C8_3 93.26(16) . . . . ? O6_3 Fe3_3 O5_3 C8_3 -86.24(16) . . . . ? O2_3 Fe3_3 O5_3 C8_3 169.41(14) . . . . ? O4_3 Fe3_3 O5_3 C8_3 3.80(15) . . . . ? O3_3 Fe3_3 O5_3 C8_3 -6.6(2) . . . . ? O1_3 Fe3_3 O5_3 C8_3 -175.03(17) . . . . ? C10_3 O1_3 C1_3 C2_3 -172.84(18) . . . . ? Fe3_3 O1_3 C1_3 C2_3 -44.5(2) . . . . ? C3_3 O2_3 C2_3 C1_3 -178.55(17) . . . . ? Fe3_3 O2_3 C2_3 C1_3 -45.3(2) . . . . ? O1_3 C1_3 C2_3 O2_3 57.4(2) . . . . ? C2_3 O2_3 C3_3 C4_3 178.80(17) . . . . ? Fe3_3 O2_3 C3_3 C4_3 45.12(19) . . . . ? C5_3 O3_3 C4_3 C3_3 175.07(17) . . . . ? Fe3_3 O3_3 C4_3 C3_3 46.32(18) . . . . ? O2_3 C3_3 C4_3 O3_3 -59.1(2) . . . . ? C4_3 O3_3 C5_3 C6_3 -176.55(17) . . . . ? Fe3_3 O3_3 C5_3 C6_3 -47.84(19) . . . . ? C7_3 O4_3 C6_3 C5_3 -170.98(18) . . . . ? Fe3_3 O4_3 C6_3 C5_3 -42.4(2) . . . . ? O3_3 C5_3 C6_3 O4_3 58.5(2) . . . . ? C6_3 O4_3 C7_3 C8_3 -178.43(18) . . . . ? Fe3_3 O4_3 C7_3 C8_3 52.08(19) . . . . ? C9_3 O5_3 C8_3 C7_3 -148.22(18) . . . . ? Fe3_3 O5_3 C8_3 C7_3 21.6(2) . . . . ? O4_3 C7_3 C8_3 O5_3 -46.0(2) . . . . ? C8_3 O5_3 C9_3 C10_3 -157.24(18) . . . . ? Fe3_3 O5_3 C9_3 C10_3 32.8(2) . . . . ? C1_3 O1_3 C10_3 C9_3 178.66(17) . . . . ? Fe3_3 O1_3 C10_3 C9_3 50.00(19) . . . . ? O5_3 C9_3 C10_3 O1_3 -51.6(2) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.771 _refine_diff_density_min -0.350 _refine_diff_density_rms 0.064 data_k05196 _audit_creation_method SHELXL-97 _chemical_name_systematic ; diaqua(15-crown-5)iron(II) nitrate ; _chemical_formula_moiety '(C10 H24 O7 Fe 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Fe N2 O13' _chemical_formula_weight 436.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/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 14.664(2) _cell_length_b 14.192(2) _cell_length_c 25.991(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.23(1) _cell_angle_gamma 90.00 _cell_volume 5377.0(12) _cell_formula_units_Z 12 _cell_measurement_temperature 263(2) _cell_measurement_reflns_used 12810 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2736 _exptl_absorpt_coefficient_mu 0.911 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7717 _exptl_absorpt_correction_T_max 0.9144 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 263(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_reflns_number 18490 _diffrn_reflns_av_R_equivalents 0.0282 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.40 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9457 _reflns_number_gt 4626 _reflns_threshold_expression >2\s(I) _computing_data_collection 'COLLECT (Nonius, 1997)' _computing_cell_refinement 'DENZO-SMN (Nonius, 1997)' _computing_data_reduction 'DENZO-SMN (Nonius, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL (Bruker, 1995)' _computing_publication_material 'SHELX-97 and local procedures' _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^)+(0.0596P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 9457 _refine_ls_number_parameters 703 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.1213 _refine_ls_wR_factor_gt 0.0958 _refine_ls_goodness_of_fit_ref 0.968 _refine_ls_restrained_S_all 0.968 _refine_ls_shift/su_max 0.002 _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_1 Fe 0.25706(2) 0.50014(2) 0.008533(13) 0.03053(14) Uani 1 1 d . . . O1_1 O 0.37676(12) 0.53207(13) -0.03509(6) 0.0359(5) Uani 1 1 d . . . O2_1 O 0.34272(12) 0.60465(13) 0.05481(7) 0.0389(5) Uani 1 1 d . . . O3_1 O 0.20466(13) 0.50736(13) 0.08622(7) 0.0415(5) Uani 1 1 d . . . O4_1 O 0.12273(13) 0.42621(14) 0.00077(7) 0.0504(6) Uani 1 1 d . . . O5_1 O 0.23416(13) 0.43381(13) -0.06746(7) 0.0467(5) Uani 1 1 d . . . O6_1 O 0.32395(13) 0.37922(13) 0.03694(6) 0.0501(6) Uani 1 1 d . . . H6W1_1 H 0.3372 0.3342 0.0193 0.075 Uiso 1 1 d . . . H6W2_1 H 0.3490 0.3691 0.0657 0.075 Uiso 1 1 d . . . O7_1 O 0.19080(13) 0.61934(13) -0.02226(7) 0.0502(6) Uani 1 1 d . . . H7W1_1 H 0.1783 0.6696 -0.0097 0.075 Uiso 1 1 d . . . H7W2_1 H 0.1589 0.6158 -0.0501 0.075 Uiso 1 1 d . . . C1_1 C 0.4245(2) 0.6172(2) -0.01752(11) 0.0495(9) Uani 1 1 d . . . H1A_1 H 0.3897 0.6723 -0.0300 0.059 Uiso 1 1 calc R . . H1B_1 H 0.4843 0.6198 -0.0301 0.059 Uiso 1 1 calc R . . C2_1 C 0.43420(19) 0.6139(2) 0.04035(11) 0.0494(9) Uani 1 1 d . . . H2A_1 H 0.4716 0.5606 0.0529 0.059 Uiso 1 1 calc R . . H2B_1 H 0.4627 0.6712 0.0547 0.059 Uiso 1 1 calc R . . C3_1 C 0.33697(19) 0.5972(2) 0.10942(10) 0.0432(8) Uani 1 1 d . . . H3A_1 H 0.3630 0.6527 0.1273 0.052 Uiso 1 1 calc R . . H3B_1 H 0.3698 0.5421 0.1235 0.052 Uiso 1 1 calc R . . C4_1 C 0.23698(19) 0.5891(2) 0.11538(10) 0.0438(8) Uani 1 1 d . . . H4A_1 H 0.2278 0.5817 0.1515 0.053 Uiso 1 1 calc R . . H4B_1 H 0.2044 0.6450 0.1020 0.053 Uiso 1 1 calc R . . C5_1 C 0.1069(2) 0.4951(2) 0.08191(12) 0.0582(10) Uani 1 1 d . . . H5A_1 H 0.0761 0.5499 0.0659 0.070 Uiso 1 1 calc R . . H5B_1 H 0.0864 0.4860 0.1158 0.070 Uiso 1 1 calc R . . C6_1 C 0.0864(2) 0.4093(2) 0.04888(12) 0.0647(10) Uani 1 1 d . . . H6A_1 H 0.1149 0.3541 0.0657 0.078 Uiso 1 1 calc R . . H6B_1 H 0.0207 0.3988 0.0431 0.078 Uiso 1 1 calc R . . C7_1 C 0.1175(2) 0.3495(2) -0.03433(12) 0.0591(10) Uani 1 1 d . . . H7A_1 H 0.0541 0.3302 -0.0424 0.071 Uiso 1 1 calc R . . H7B_1 H 0.1520 0.2965 -0.0189 0.071 Uiso 1 1 calc R . . C8_1 C 0.1554(2) 0.3789(2) -0.08194(11) 0.0546(9) Uani 1 1 d . . . H8A_1 H 0.1715 0.3240 -0.1013 0.065 Uiso 1 1 calc R . . H8B_1 H 0.1105 0.4155 -0.1036 0.065 Uiso 1 1 calc R . . C9_1 C 0.30358(19) 0.4381(2) -0.10115(9) 0.0410(8) Uani 1 1 d . . . H9A_1 H 0.2768 0.4357 -0.1369 0.049 Uiso 1 1 calc R . . H9B_1 H 0.3457 0.3856 -0.0948 0.049 Uiso 1 1 calc R . . C10_1 C 0.35290(19) 0.5299(2) -0.09016(10) 0.0434(8) Uani 1 1 d . . . H10A_1 H 0.4075 0.5330 -0.1081 0.052 Uiso 1 1 calc R . . H10B_1 H 0.3134 0.5826 -0.1012 0.052 Uiso 1 1 calc R . . Fe2_2 Fe 0.24731(3) 0.49885(3) 0.329384(13) 0.03128(13) Uani 1 1 d . . . O1_2 O 0.12372(12) 0.47247(13) 0.37046(7) 0.0411(5) Uani 1 1 d . . . O2_2 O 0.15971(13) 0.39551(13) 0.28188(7) 0.0416(5) Uani 1 1 d . . . O3_2 O 0.30181(13) 0.48847(13) 0.25245(7) 0.0429(5) Uani 1 1 d . . . O4_2 O 0.38445(13) 0.56854(13) 0.33820(7) 0.0475(6) Uani 1 1 d . . . O5_2 O 0.26965(14) 0.56363(15) 0.40565(7) 0.0533(6) Uani 1 1 d . . . O6_2 O 0.18701(14) 0.62296(13) 0.30038(7) 0.0510(6) Uani 1 1 d . . . H6W1_2 H 0.1717 0.6651 0.3186 0.077 Uiso 1 1 d . . . H6W2_2 H 0.1538 0.6262 0.2735 0.077 Uiso 1 1 d . . . O7_2 O 0.30842(13) 0.37727(13) 0.36071(7) 0.0502(6) Uani 1 1 d . . . H7W1_2 H 0.3437 0.3813 0.3874 0.075 Uiso 1 1 d . . . H7W2_2 H 0.3199 0.3272 0.3475 0.075 Uiso 1 1 d . . . C1_2 C 0.0742(2) 0.3899(2) 0.35274(11) 0.0520(9) Uani 1 1 d . . . H1A_2 H 0.0133 0.3906 0.3640 0.062 Uiso 1 1 calc R . . H1B_2 H 0.1060 0.3339 0.3665 0.062 Uiso 1 1 calc R . . C2_2 C 0.0680(2) 0.3901(2) 0.29475(11) 0.0526(9) Uani 1 1 d . . . H2A_2 H 0.0386 0.3330 0.2808 0.063 Uiso 1 1 calc R . . H2B_2 H 0.0327 0.4439 0.2808 0.063 Uiso 1 1 calc R . . C3_2 C 0.1685(2) 0.4008(2) 0.22759(10) 0.0473(8) Uani 1 1 d . . . H3A_2 H 0.1364 0.4555 0.2124 0.057 Uiso 1 1 calc R . . H3B_2 H 0.1432 0.3448 0.2100 0.057 Uiso 1 1 calc R . . C4_2 C 0.2693(2) 0.4082(2) 0.22316(10) 0.0461(8) Uani 1 1 d . . . H4A_2 H 0.3007 0.3519 0.2367 0.055 Uiso 1 1 calc R . . H4B_2 H 0.2802 0.4157 0.1872 0.055 Uiso 1 1 calc R . . C5_2 C 0.3993(2) 0.4997(2) 0.25763(11) 0.0562(9) Uani 1 1 d . . . H5A_2 H 0.4207 0.5079 0.2239 0.067 Uiso 1 1 calc R . . H5B_2 H 0.4289 0.4446 0.2740 0.067 Uiso 1 1 calc R . . C6_2 C 0.4206(2) 0.5846(2) 0.29015(11) 0.0579(10) Uani 1 1 d . . . H6A_2 H 0.4864 0.5944 0.2958 0.069 Uiso 1 1 calc R . . H6B_2 H 0.3926 0.6400 0.2732 0.069 Uiso 1 1 calc R . . C7_2 C 0.3883(2) 0.6466(2) 0.37273(11) 0.0562(9) Uani 1 1 d . . . H7A_2 H 0.3534 0.6989 0.3566 0.067 Uiso 1 1 calc R . . H7B_2 H 0.4513 0.6668 0.3810 0.067 Uiso 1 1 calc R . . C8_2 C 0.3493(2) 0.6176(2) 0.42047(11) 0.0531(9) Uani 1 1 d . . . H8A_2 H 0.3936 0.5804 0.4422 0.064 Uiso 1 1 calc R . . H8B_2 H 0.3338 0.6727 0.4398 0.064 Uiso 1 1 calc R . . C9_2 C 0.1983(2) 0.5648(2) 0.43770(10) 0.0447(8) Uani 1 1 d . . . H9A_2 H 0.1600 0.6200 0.4306 0.054 Uiso 1 1 calc R . . H9B_2 H 0.2230 0.5657 0.4739 0.054 Uiso 1 1 calc R . . C10_2 C 0.1442(2) 0.4769(2) 0.42545(11) 0.0520(9) Uani 1 1 d . . . H10A_2 H 0.1795 0.4222 0.4379 0.062 Uiso 1 1 calc R . . H10B_2 H 0.0880 0.4783 0.4419 0.062 Uiso 1 1 calc R . . Fe3_3 Fe 0.24641(3) 0.50049(3) 0.662798(13) 0.03097(13) Uani 1 1 d . . . O1_3 O 0.12639(12) 0.46635(13) 0.70624(7) 0.0410(5) Uani 1 1 d . . . O2_3 O 0.16351(13) 0.39302(13) 0.61737(7) 0.0434(5) Uani 1 1 d . . . O3_3 O 0.29641(13) 0.49536(13) 0.58461(7) 0.0441(5) Uani 1 1 d . . . O4_3 O 0.37795(13) 0.58098(14) 0.66836(7) 0.0510(6) Uani 1 1 d . . . O5_3 O 0.26906(14) 0.56604(14) 0.73876(7) 0.0526(6) Uani 1 1 d . . . O6_3 O 0.17606(14) 0.61862(13) 0.63350(7) 0.0510(6) Uani 1 1 d . . . H6W1_3 H 0.1588 0.6632 0.6498 0.076 Uiso 1 1 d . . . H6W2_3 H 0.1541 0.6263 0.6038 0.076 Uiso 1 1 d . . . O7_3 O 0.31859(13) 0.38467(14) 0.69367(7) 0.0509(6) Uani 1 1 d . . . H7W1_3 H 0.3335 0.3394 0.6772 0.076 Uiso 1 1 d . . . H7W2_3 H 0.3505 0.3837 0.7211 0.076 Uiso 1 1 d . . . C1_3 C 0.0815(2) 0.3805(2) 0.68939(11) 0.0567(9) Uani 1 1 d . . . H1A_3 H 0.0214 0.3770 0.7015 0.068 Uiso 1 1 calc R . . H1B_3 H 0.1173 0.3267 0.7028 0.068 Uiso 1 1 calc R . . C2_3 C 0.0730(2) 0.3811(2) 0.63124(11) 0.0586(10) Uani 1 1 d . . . H2A_3 H 0.0470 0.3222 0.6176 0.070 Uiso 1 1 calc R . . H2B_3 H 0.0339 0.4325 0.6177 0.070 Uiso 1 1 calc R . . C3_3 C 0.1696(2) 0.3972(2) 0.56299(10) 0.0494(9) Uani 1 1 d . . . H3A_3 H 0.1334 0.4491 0.5475 0.059 Uiso 1 1 calc R . . H3B_3 H 0.1475 0.3391 0.5464 0.059 Uiso 1 1 calc R . . C4_3 C 0.26949(19) 0.4114(2) 0.55689(10) 0.0467(9) Uani 1 1 d . . . H4A_3 H 0.3054 0.3582 0.5710 0.056 Uiso 1 1 calc R . . H4B_3 H 0.2783 0.4181 0.5206 0.056 Uiso 1 1 calc R . . C5_3 C 0.3915(2) 0.5173(2) 0.58633(12) 0.0636(10) Uani 1 1 d . . . H5A_3 H 0.4077 0.5297 0.5518 0.076 Uiso 1 1 calc R . . H5B_3 H 0.4285 0.4652 0.6010 0.076 Uiso 1 1 calc R . . C6_3 C 0.4075(2) 0.6025(2) 0.61928(11) 0.0651(11) Uani 1 1 d . . . H6A_3 H 0.4721 0.6189 0.6232 0.078 Uiso 1 1 calc R . . H6B_3 H 0.3730 0.6555 0.6036 0.078 Uiso 1 1 calc R . . C7_3 C 0.3778(2) 0.6583(2) 0.70329(11) 0.0588(10) Uani 1 1 d . . . H7A_3 H 0.3376 0.7076 0.6882 0.071 Uiso 1 1 calc R . . H7B_3 H 0.4393 0.6839 0.7101 0.071 Uiso 1 1 calc R . . C8_3 C 0.3454(2) 0.6248(2) 0.75217(11) 0.0568(10) Uani 1 1 d . . . H8A_3 H 0.3937 0.5899 0.7724 0.068 Uiso 1 1 calc R . . H8B_3 H 0.3281 0.6778 0.7725 0.068 Uiso 1 1 calc R . . C9_3 C 0.19830(19) 0.5641(2) 0.77151(10) 0.0421(8) Uani 1 1 d . . . H9A_3 H 0.1566 0.6166 0.7639 0.050 Uiso 1 1 calc R . . H9B_3 H 0.2237 0.5681 0.8075 0.050 Uiso 1 1 calc R . . C10_3 C 0.1489(2) 0.4719(2) 0.76112(10) 0.0484(9) Uani 1 1 d . . . H10A_3 H 0.1880 0.4196 0.7734 0.058 Uiso 1 1 calc R . . H10B_3 H 0.0936 0.4701 0.7785 0.058 Uiso 1 1 calc R . . N1_4 N 0.09642(19) 0.67930(19) -0.14321(9) 0.0431(7) Uani 1 1 d . . . O8_4 O 0.09005(15) 0.60566(15) -0.11818(8) 0.0602(7) Uani 1 1 d . . . O9_4 O 0.16675(17) 0.72858(16) -0.13275(8) 0.0692(7) Uani 1 1 d . . . O10_4 O 0.03926(16) 0.70285(17) -0.17842(9) 0.0770(8) Uani 1 1 d . . . N2_5 N 0.07712(18) 0.68395(19) 0.18175(10) 0.0414(7) Uani 1 1 d . . . O8_5 O 0.06324(18) 0.61179(17) 0.20628(9) 0.0778(8) Uani 1 1 d . . . O9_5 O 0.14105(15) 0.73631(16) 0.19955(8) 0.0661(7) Uani 1 1 d . . . O10_5 O 0.03325(16) 0.70346(16) 0.14039(8) 0.0737(8) Uani 1 1 d . . . N3_6 N 0.08068(19) 0.68496(19) 0.51440(10) 0.0443(7) Uani 1 1 d . . . O8_6 O 0.05447(18) 0.61148(17) 0.53265(10) 0.0859(9) Uani 1 1 d . . . O9_6 O 0.15496(16) 0.71934(16) 0.53407(8) 0.0663(7) Uani 1 1 d . . . O10_6 O 0.03904(15) 0.72308(16) 0.47656(8) 0.0663(7) Uani 1 1 d . . . N4_7 N 0.42674(18) 0.31348(18) 0.15654(9) 0.0414(7) Uani 1 1 d . . . O8_7 O 0.45223(18) 0.38493(16) 0.13595(9) 0.0836(8) Uani 1 1 d . . . O9_7 O 0.35659(15) 0.27244(16) 0.13544(8) 0.0647(7) Uani 1 1 d . . . O10_7 O 0.46429(14) 0.28228(15) 0.19751(8) 0.0625(7) Uani 1 1 d . . . N5_8 N 0.41221(18) 0.31909(18) 0.48073(9) 0.0408(7) Uani 1 1 d . . . O8_8 O 0.41826(15) 0.39120(15) 0.45407(8) 0.0603(7) Uani 1 1 d . . . O9_8 O 0.34756(16) 0.26354(15) 0.46859(8) 0.0630(7) Uani 1 1 d . . . O10_8 O 0.46561(16) 0.30328(16) 0.51957(9) 0.0744(8) Uani 1 1 d . . . N6_9 N 0.40493(19) 0.31998(19) 0.81417(9) 0.0416(7) Uani 1 1 d . . . O8_9 O 0.42165(17) 0.39310(17) 0.79095(9) 0.0725(8) Uani 1 1 d . . . O9_9 O 0.32813(15) 0.28266(15) 0.80240(8) 0.0591(6) Uani 1 1 d . . . O10_9 O 0.45854(15) 0.28602(16) 0.84847(8) 0.0683(7) Uani 1 1 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 Fe1_1 0.0300(3) 0.0319(3) 0.0298(2) -0.0023(2) 0.00400(19) -0.0001(2) O1_1 0.0360(12) 0.0388(12) 0.0334(10) 0.0007(9) 0.0063(9) -0.0043(10) O2_1 0.0357(12) 0.0440(13) 0.0374(11) -0.0046(10) 0.0063(10) -0.0028(10) O3_1 0.0407(13) 0.0472(14) 0.0382(11) -0.0083(10) 0.0118(10) -0.0053(11) O4_1 0.0501(14) 0.0590(15) 0.0445(12) -0.0103(11) 0.0159(11) -0.0186(11) O5_1 0.0426(13) 0.0580(15) 0.0411(12) -0.0165(10) 0.0116(10) -0.0143(11) O6_1 0.0732(16) 0.0415(14) 0.0346(11) -0.0004(10) 0.0020(11) 0.0199(12) O7_1 0.0593(14) 0.0452(14) 0.0433(11) -0.0023(10) -0.0061(10) 0.0207(11) C1_1 0.047(2) 0.048(2) 0.057(2) -0.0062(17) 0.0185(16) -0.0194(17) C2_1 0.0340(19) 0.054(2) 0.059(2) -0.0117(17) 0.0001(16) -0.0089(16) C3_1 0.057(2) 0.0365(19) 0.0351(17) -0.0095(14) -0.0011(15) -0.0051(16) C4_1 0.056(2) 0.045(2) 0.0314(16) -0.0062(15) 0.0090(16) 0.0022(17) C5_1 0.047(2) 0.085(3) 0.0472(19) -0.0130(19) 0.0236(16) -0.013(2) C6_1 0.060(2) 0.081(3) 0.058(2) -0.014(2) 0.0295(18) -0.033(2) C7_1 0.063(2) 0.056(2) 0.059(2) -0.0139(19) 0.0103(18) -0.031(2) C8_1 0.058(2) 0.053(2) 0.052(2) -0.0113(17) 0.0016(18) -0.0177(19) C9_1 0.044(2) 0.053(2) 0.0260(15) -0.0042(15) 0.0042(14) 0.0072(17) C10_1 0.043(2) 0.052(2) 0.0367(17) 0.0087(15) 0.0106(15) -0.0061(17) Fe2_2 0.0302(2) 0.0304(3) 0.0339(2) -0.00250(18) 0.00650(18) -0.00056(18) O1_2 0.0387(12) 0.0484(13) 0.0368(11) -0.0017(10) 0.0072(9) -0.0067(10) O2_2 0.0393(13) 0.0466(13) 0.0388(12) -0.0057(10) 0.0042(10) -0.0022(10) O3_2 0.0421(13) 0.0454(14) 0.0427(11) -0.0091(10) 0.0107(10) -0.0033(11) O4_2 0.0459(13) 0.0503(14) 0.0478(13) -0.0059(11) 0.0120(10) -0.0105(11) O5_2 0.0476(14) 0.0665(16) 0.0477(13) -0.0231(11) 0.0141(11) -0.0173(12) O6_2 0.0697(15) 0.0431(14) 0.0395(12) -0.0024(10) 0.0025(11) 0.0199(12) O7_2 0.0632(15) 0.0405(13) 0.0440(12) -0.0070(10) -0.0075(11) 0.0164(11) C1_2 0.0386(19) 0.061(2) 0.058(2) -0.0049(18) 0.0127(16) -0.0160(18) C2_2 0.044(2) 0.061(2) 0.053(2) -0.0079(17) 0.0055(17) -0.0138(18) C3_2 0.066(2) 0.040(2) 0.0358(17) -0.0086(15) 0.0013(16) -0.0016(17) C4_2 0.059(2) 0.045(2) 0.0359(17) -0.0057(15) 0.0119(16) 0.0069(17) C5_2 0.046(2) 0.074(3) 0.050(2) -0.0078(19) 0.0173(17) -0.0103(19) C6_2 0.049(2) 0.073(3) 0.055(2) -0.0038(19) 0.0202(18) -0.0171(19) C7_2 0.057(2) 0.055(2) 0.057(2) -0.0162(18) 0.0101(18) -0.0163(19) C8_2 0.052(2) 0.051(2) 0.055(2) -0.0164(17) 0.0035(18) -0.0132(18) C9_2 0.051(2) 0.053(2) 0.0326(17) -0.0035(15) 0.0145(15) 0.0070(18) C10_2 0.056(2) 0.066(2) 0.0354(17) 0.0036(16) 0.0099(16) -0.0068(19) Fe3_3 0.0289(2) 0.0324(3) 0.0319(2) -0.00290(18) 0.00483(17) 0.00008(18) O1_3 0.0384(12) 0.0465(13) 0.0388(11) 0.0001(10) 0.0073(10) -0.0063(10) O2_3 0.0425(13) 0.0491(14) 0.0386(12) -0.0060(10) 0.0043(10) -0.0042(11) O3_3 0.0420(13) 0.0484(14) 0.0431(11) -0.0066(11) 0.0099(10) -0.0015(11) O4_3 0.0489(13) 0.0607(15) 0.0447(13) -0.0064(11) 0.0119(11) -0.0126(11) O5_3 0.0476(13) 0.0657(16) 0.0457(12) -0.0210(11) 0.0114(11) -0.0177(12) O6_3 0.0663(15) 0.0487(14) 0.0369(11) 0.0013(10) 0.0007(10) 0.0240(12) O7_3 0.0574(14) 0.0523(14) 0.0408(12) -0.0036(10) -0.0048(10) 0.0224(11) C1_3 0.054(2) 0.053(2) 0.065(2) -0.0127(18) 0.0160(18) -0.0209(18) C2_3 0.048(2) 0.070(3) 0.058(2) -0.0150(19) 0.0084(18) -0.0227(19) C3_3 0.059(2) 0.052(2) 0.0350(17) -0.0121(15) -0.0039(16) -0.0013(18) C4_3 0.055(2) 0.051(2) 0.0341(17) -0.0044(15) 0.0046(16) 0.0138(18) C5_3 0.052(2) 0.086(3) 0.056(2) -0.012(2) 0.0219(18) -0.016(2) C6_3 0.061(2) 0.084(3) 0.054(2) -0.005(2) 0.0200(19) -0.027(2) C7_3 0.066(2) 0.059(2) 0.053(2) -0.0104(18) 0.0101(18) -0.022(2) C8_3 0.054(2) 0.060(2) 0.055(2) -0.0161(18) 0.0009(18) -0.0184(19) C9_3 0.045(2) 0.053(2) 0.0294(16) -0.0025(15) 0.0093(15) 0.0051(17) C10_3 0.053(2) 0.057(2) 0.0364(18) 0.0065(16) 0.0100(16) -0.0006(18) N1_4 0.0503(19) 0.0431(19) 0.0363(15) -0.0033(14) 0.0066(14) 0.0056(16) O8_4 0.0746(17) 0.0481(15) 0.0580(15) 0.0142(12) 0.0074(13) -0.0141(13) O9_4 0.0850(18) 0.0629(18) 0.0579(15) 0.0034(12) -0.0001(13) -0.0296(15) O10_4 0.0713(17) 0.087(2) 0.0675(16) 0.0053(14) -0.0158(14) 0.0296(15) N2_5 0.0448(18) 0.0347(18) 0.0455(16) -0.0034(14) 0.0091(14) 0.0052(14) O8_5 0.104(2) 0.0481(17) 0.0868(18) 0.0168(14) 0.0341(16) -0.0103(15) O9_5 0.0729(17) 0.0714(18) 0.0523(14) -0.0070(12) -0.0007(13) -0.0244(14) O10_5 0.0754(18) 0.0770(18) 0.0617(16) 0.0003(13) -0.0241(14) 0.0139(14) N3_6 0.053(2) 0.0384(19) 0.0437(17) -0.0015(14) 0.0163(15) 0.0005(16) O8_6 0.103(2) 0.0560(18) 0.105(2) 0.0214(15) 0.0377(17) -0.0174(16) O9_6 0.0691(17) 0.0737(18) 0.0524(14) -0.0031(12) -0.0101(13) -0.0188(14) O10_6 0.0592(16) 0.0755(18) 0.0611(15) 0.0104(13) -0.0070(13) 0.0112(13) N4_7 0.0478(18) 0.0372(18) 0.0406(16) -0.0016(13) 0.0114(14) 0.0001(15) O8_7 0.110(2) 0.0525(17) 0.0949(19) 0.0198(15) 0.0404(16) -0.0182(16) O9_7 0.0693(17) 0.0724(18) 0.0488(14) -0.0076(12) -0.0098(12) -0.0212(14) O10_7 0.0626(16) 0.0626(16) 0.0576(14) 0.0073(12) -0.0150(12) 0.0045(13) N5_8 0.0469(18) 0.0377(18) 0.0390(16) -0.0045(13) 0.0095(14) 0.0041(15) O8_8 0.0743(17) 0.0496(16) 0.0575(14) 0.0131(12) 0.0086(12) -0.0189(13) O9_8 0.0834(18) 0.0526(16) 0.0502(13) 0.0024(11) -0.0058(13) -0.0291(14) O10_8 0.0681(17) 0.0703(18) 0.0774(17) 0.0056(14) -0.0261(14) 0.0123(14) N6_9 0.0504(19) 0.0375(18) 0.0381(15) -0.0049(13) 0.0102(14) 0.0007(15) O8_9 0.095(2) 0.0530(17) 0.0715(16) 0.0127(14) 0.0194(14) -0.0219(15) O9_9 0.0625(16) 0.0564(16) 0.0548(14) 0.0021(11) -0.0098(12) -0.0132(13) O10_9 0.0563(16) 0.0800(19) 0.0652(15) 0.0084(13) -0.0097(13) 0.0142(13) _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_1 O7_1 2.0682(18) . ? Fe1_1 O6_1 2.0724(18) . ? Fe1_1 O5_1 2.1809(17) . ? Fe1_1 O2_1 2.2128(18) . ? Fe1_1 O4_1 2.2217(19) . ? Fe1_1 O1_1 2.2370(17) . ? Fe1_1 O3_1 2.2394(18) . ? O1_1 C10_1 1.436(3) . ? O1_1 C1_1 1.445(3) . ? O2_1 C3_1 1.435(3) . ? O2_1 C2_1 1.438(3) . ? O3_1 C5_1 1.437(3) . ? O3_1 C4_1 1.438(3) . ? O4_1 C7_1 1.417(3) . ? O4_1 C6_1 1.431(3) . ? O5_1 C8_1 1.410(3) . ? O5_1 C9_1 1.414(3) . ? O6_1 H6W1_1 0.8216(17) . ? O6_1 H6W2_1 0.8088(17) . ? O7_1 H7W1_1 0.8137(18) . ? O7_1 H7W2_1 0.8203(18) . ? C1_1 C2_1 1.496(3) . ? C1_1 H1A_1 0.9700 . ? C1_1 H1B_1 0.9700 . ? C2_1 H2A_1 0.9700 . ? C2_1 H2B_1 0.9700 . ? C3_1 C4_1 1.495(4) . ? C3_1 H3A_1 0.9700 . ? C3_1 H3B_1 0.9700 . ? C4_1 H4A_1 0.9700 . ? C4_1 H4B_1 0.9700 . ? C5_1 C6_1 1.501(4) . ? C5_1 H5A_1 0.9700 . ? C5_1 H5B_1 0.9700 . ? C6_1 H6A_1 0.9700 . ? C6_1 H6B_1 0.9700 . ? C7_1 C8_1 1.471(4) . ? C7_1 H7A_1 0.9700 . ? C7_1 H7B_1 0.9700 . ? C8_1 H8A_1 0.9700 . ? C8_1 H8B_1 0.9700 . ? C9_1 C10_1 1.503(4) . ? C9_1 H9A_1 0.9700 . ? C9_1 H9B_1 0.9700 . ? C10_1 H10A_1 0.9700 . ? C10_1 H10B_1 0.9700 . ? Fe2_2 O7_2 2.0700(18) . ? Fe2_2 O6_2 2.0755(19) . ? Fe2_2 O5_2 2.1772(18) . ? Fe2_2 O4_2 2.2305(19) . ? Fe2_2 O2_2 2.2318(18) . ? Fe2_2 O1_2 2.2327(18) . ? Fe2_2 O3_2 2.2374(19) . ? O1_2 C1_2 1.428(3) . ? O1_2 C10_2 1.430(3) . ? O2_2 C2_2 1.423(3) . ? O2_2 C3_2 1.433(3) . ? O3_2 C4_2 1.423(3) . ? O3_2 C5_2 1.430(3) . ? O4_2 C7_2 1.423(3) . ? O4_2 C6_2 1.427(3) . ? O5_2 C9_2 1.406(3) . ? O5_2 C8_2 1.415(3) . ? O6_2 H6W1_2 0.8100(18) . ? O6_2 H6W2_2 0.8091(17) . ? O7_2 H7W1_2 0.8206(17) . ? O7_2 H7W2_2 0.8141(17) . ? C1_2 C2_2 1.500(3) . ? C1_2 H1A_2 0.9700 . ? C1_2 H1B_2 0.9700 . ? C2_2 H2A_2 0.9700 . ? C2_2 H2B_2 0.9700 . ? C3_2 C4_2 1.500(4) . ? C3_2 H3A_2 0.9700 . ? C3_2 H3B_2 0.9700 . ? C4_2 H4A_2 0.9700 . ? C4_2 H4B_2 0.9700 . ? C5_2 C6_2 1.486(4) . ? C5_2 H5A_2 0.9700 . ? C5_2 H5B_2 0.9700 . ? C6_2 H6A_2 0.9700 . ? C6_2 H6B_2 0.9700 . ? C7_2 C8_2 1.480(4) . ? C7_2 H7A_2 0.9700 . ? C7_2 H7B_2 0.9700 . ? C8_2 H8A_2 0.9700 . ? C8_2 H8B_2 0.9700 . ? C9_2 C10_2 1.494(4) . ? C9_2 H9A_2 0.9700 . ? C9_2 H9B_2 0.9700 . ? C10_2 H10A_2 0.9700 . ? C10_2 H10B_2 0.9700 . ? Fe3_3 O7_3 2.0691(19) . ? Fe3_3 O6_3 2.0699(18) . ? Fe3_3 O5_3 2.1751(18) . ? Fe3_3 O2_3 2.2105(18) . ? Fe3_3 O4_3 2.2329(19) . ? Fe3_3 O3_3 2.2352(18) . ? Fe3_3 O1_3 2.2447(18) . ? O1_3 C1_3 1.431(3) . ? O1_3 C10_3 1.431(3) . ? O2_3 C2_3 1.423(3) . ? O2_3 C3_3 1.427(3) . ? O3_3 C5_3 1.425(3) . ? O3_3 C4_3 1.426(3) . ? O4_3 C7_3 1.424(3) . ? O4_3 C6_3 1.424(3) . ? O5_3 C8_3 1.409(3) . ? O5_3 C9_3 1.412(3) . ? O6_3 H6W1_3 0.8169(18) . ? O6_3 H6W2_3 0.8110(17) . ? O7_3 H7W1_3 0.8150(18) . ? O7_3 H7W2_3 0.8097(17) . ? C1_3 C2_3 1.503(4) . ? C1_3 H1A_3 0.9700 . ? C1_3 H1B_3 0.9700 . ? C2_3 H2A_3 0.9700 . ? C2_3 H2B_3 0.9700 . ? C3_3 C4_3 1.504(4) . ? C3_3 H3A_3 0.9700 . ? C3_3 H3B_3 0.9700 . ? C4_3 H4A_3 0.9700 . ? C4_3 H4B_3 0.9700 . ? C5_3 C6_3 1.485(4) . ? C5_3 H5A_3 0.9700 . ? C5_3 H5B_3 0.9700 . ? C6_3 H6A_3 0.9700 . ? C6_3 H6B_3 0.9700 . ? C7_3 C8_3 1.482(4) . ? C7_3 H7A_3 0.9700 . ? C7_3 H7B_3 0.9700 . ? C8_3 H8A_3 0.9700 . ? C8_3 H8B_3 0.9700 . ? C9_3 C10_3 1.506(4) . ? C9_3 H9A_3 0.9700 . ? C9_3 H9B_3 0.9700 . ? C10_3 H10A_3 0.9700 . ? C10_3 H10B_3 0.9700 . ? N1_4 O10_4 1.219(3) . ? N1_4 O8_4 1.240(3) . ? N1_4 O9_4 1.251(3) . ? N2_5 O10_5 1.223(3) . ? N2_5 O8_5 1.235(3) . ? N2_5 O9_5 1.245(3) . ? N3_6 O8_6 1.225(3) . ? N3_6 O10_6 1.226(3) . ? N3_6 O9_6 1.251(3) . ? N4_7 O8_7 1.224(3) . ? N4_7 O10_7 1.227(3) . ? N4_7 O9_7 1.255(3) . ? N5_8 O10_8 1.229(3) . ? N5_8 O8_8 1.245(3) . ? N5_8 O9_8 1.247(3) . ? N6_9 O10_9 1.222(3) . ? N6_9 O8_9 1.238(3) . ? N6_9 O9_9 1.252(3) . ? 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 O7_1 Fe1_1 O6_1 178.12(6) . . ? O7_1 Fe1_1 O5_1 89.02(7) . . ? O6_1 Fe1_1 O5_1 89.18(7) . . ? O7_1 Fe1_1 O2_1 82.95(7) . . ? O6_1 Fe1_1 O2_1 98.19(7) . . ? O5_1 Fe1_1 O2_1 143.53(7) . . ? O7_1 Fe1_1 O4_1 88.65(8) . . ? O6_1 Fe1_1 O4_1 91.26(8) . . ? O5_1 Fe1_1 O4_1 70.50(7) . . ? O2_1 Fe1_1 O4_1 144.22(7) . . ? O7_1 Fe1_1 O1_1 89.98(7) . . ? O6_1 Fe1_1 O1_1 88.93(7) . . ? O5_1 Fe1_1 O1_1 71.37(7) . . ? O2_1 Fe1_1 O1_1 73.11(7) . . ? O4_1 Fe1_1 O1_1 141.86(7) . . ? O7_1 Fe1_1 O3_1 96.82(7) . . ? O6_1 Fe1_1 O3_1 84.96(7) . . ? O5_1 Fe1_1 O3_1 143.34(7) . . ? O2_1 Fe1_1 O3_1 73.10(7) . . ? O4_1 Fe1_1 O3_1 73.49(7) . . ? O1_1 Fe1_1 O3_1 144.36(7) . . ? C10_1 O1_1 C1_1 112.9(2) . . ? C10_1 O1_1 Fe1_1 112.41(15) . . ? C1_1 O1_1 Fe1_1 112.89(15) . . ? C3_1 O2_1 C2_1 115.0(2) . . ? C3_1 O2_1 Fe1_1 113.44(15) . . ? C2_1 O2_1 Fe1_1 114.19(15) . . ? C5_1 O3_1 C4_1 114.1(2) . . ? C5_1 O3_1 Fe1_1 111.20(15) . . ? C4_1 O3_1 Fe1_1 112.73(15) . . ? C7_1 O4_1 C6_1 115.8(2) . . ? C7_1 O4_1 Fe1_1 114.00(17) . . ? C6_1 O4_1 Fe1_1 114.21(17) . . ? C8_1 O5_1 C9_1 118.8(2) . . ? C8_1 O5_1 Fe1_1 121.43(17) . . ? C9_1 O5_1 Fe1_1 119.46(15) . . ? Fe1_1 O6_1 H6W1_1 125.25(15) . . ? Fe1_1 O6_1 H6W2_1 128.80(16) . . ? H6W1_1 O6_1 H6W2_1 105.3(2) . . ? Fe1_1 O7_1 H7W1_1 132.75(16) . . ? Fe1_1 O7_1 H7W2_1 119.40(16) . . ? H7W1_1 O7_1 H7W2_1 106.0(2) . . ? O1_1 C1_1 C2_1 106.4(2) . . ? O1_1 C1_1 H1A_1 110.5 . . ? C2_1 C1_1 H1A_1 110.5 . . ? O1_1 C1_1 H1B_1 110.5 . . ? C2_1 C1_1 H1B_1 110.5 . . ? H1A_1 C1_1 H1B_1 108.6 . . ? O2_1 C2_1 C1_1 106.0(2) . . ? O2_1 C2_1 H2A_1 110.5 . . ? C1_1 C2_1 H2A_1 110.5 . . ? O2_1 C2_1 H2B_1 110.5 . . ? C1_1 C2_1 H2B_1 110.5 . . ? H2A_1 C2_1 H2B_1 108.7 . . ? O2_1 C3_1 C4_1 105.8(2) . . ? O2_1 C3_1 H3A_1 110.6 . . ? C4_1 C3_1 H3A_1 110.6 . . ? O2_1 C3_1 H3B_1 110.6 . . ? C4_1 C3_1 H3B_1 110.6 . . ? H3A_1 C3_1 H3B_1 108.7 . . ? O3_1 C4_1 C3_1 106.2(2) . . ? O3_1 C4_1 H4A_1 110.5 . . ? C3_1 C4_1 H4A_1 110.5 . . ? O3_1 C4_1 H4B_1 110.5 . . ? C3_1 C4_1 H4B_1 110.5 . . ? H4A_1 C4_1 H4B_1 108.7 . . ? O3_1 C5_1 C6_1 106.2(2) . . ? O3_1 C5_1 H5A_1 110.5 . . ? C6_1 C5_1 H5A_1 110.5 . . ? O3_1 C5_1 H5B_1 110.5 . . ? C6_1 C5_1 H5B_1 110.5 . . ? H5A_1 C5_1 H5B_1 108.7 . . ? O4_1 C6_1 C5_1 107.1(2) . . ? O4_1 C6_1 H6A_1 110.3 . . ? C5_1 C6_1 H6A_1 110.3 . . ? O4_1 C6_1 H6B_1 110.3 . . ? C5_1 C6_1 H6B_1 110.3 . . ? H6A_1 C6_1 H6B_1 108.6 . . ? O4_1 C7_1 C8_1 109.0(2) . . ? O4_1 C7_1 H7A_1 109.9 . . ? C8_1 C7_1 H7A_1 109.9 . . ? O4_1 C7_1 H7B_1 109.9 . . ? C8_1 C7_1 H7B_1 109.9 . . ? H7A_1 C7_1 H7B_1 108.3 . . ? O5_1 C8_1 C7_1 107.8(2) . . ? O5_1 C8_1 H8A_1 110.1 . . ? C7_1 C8_1 H8A_1 110.1 . . ? O5_1 C8_1 H8B_1 110.1 . . ? C7_1 C8_1 H8B_1 110.1 . . ? H8A_1 C8_1 H8B_1 108.5 . . ? O5_1 C9_1 C10_1 106.5(2) . . ? O5_1 C9_1 H9A_1 110.4 . . ? C10_1 C9_1 H9A_1 110.4 . . ? O5_1 C9_1 H9B_1 110.4 . . ? C10_1 C9_1 H9B_1 110.4 . . ? H9A_1 C9_1 H9B_1 108.6 . . ? O1_1 C10_1 C9_1 105.5(2) . . ? O1_1 C10_1 H10A_1 110.6 . . ? C9_1 C10_1 H10A_1 110.6 . . ? O1_1 C10_1 H10B_1 110.6 . . ? C9_1 C10_1 H10B_1 110.6 . . ? H10A_1 C10_1 H10B_1 108.8 . . ? O7_2 Fe2_2 O6_2 178.07(7) . . ? O7_2 Fe2_2 O5_2 88.73(7) . . ? O6_2 Fe2_2 O5_2 89.34(8) . . ? O7_2 Fe2_2 O4_2 88.98(8) . . ? O6_2 Fe2_2 O4_2 90.28(8) . . ? O5_2 Fe2_2 O4_2 71.00(7) . . ? O7_2 Fe2_2 O2_2 82.44(7) . . ? O6_2 Fe2_2 O2_2 99.19(7) . . ? O5_2 Fe2_2 O2_2 143.30(8) . . ? O4_2 Fe2_2 O2_2 143.76(7) . . ? O7_2 Fe2_2 O1_2 90.65(7) . . ? O6_2 Fe2_2 O1_2 88.86(8) . . ? O5_2 Fe2_2 O1_2 71.65(7) . . ? O4_2 Fe2_2 O1_2 142.65(7) . . ? O2_2 Fe2_2 O1_2 72.90(7) . . ? O7_2 Fe2_2 O3_2 96.62(7) . . ? O6_2 Fe2_2 O3_2 84.88(7) . . ? O5_2 Fe2_2 O3_2 143.95(8) . . ? O4_2 Fe2_2 O3_2 73.47(7) . . ? O2_2 Fe2_2 O3_2 72.68(7) . . ? O1_2 Fe2_2 O3_2 143.47(7) . . ? C1_2 O1_2 C10_2 113.8(2) . . ? C1_2 O1_2 Fe2_2 113.20(16) . . ? C10_2 O1_2 Fe2_2 112.15(16) . . ? C2_2 O2_2 C3_2 115.0(2) . . ? C2_2 O2_2 Fe2_2 114.03(16) . . ? C3_2 O2_2 Fe2_2 113.75(16) . . ? C4_2 O3_2 C5_2 114.4(2) . . ? C4_2 O3_2 Fe2_2 113.55(16) . . ? C5_2 O3_2 Fe2_2 111.03(16) . . ? C7_2 O4_2 C6_2 115.8(2) . . ? C7_2 O4_2 Fe2_2 112.53(17) . . ? C6_2 O4_2 Fe2_2 113.41(17) . . ? C9_2 O5_2 C8_2 118.5(2) . . ? C9_2 O5_2 Fe2_2 119.77(17) . . ? C8_2 O5_2 Fe2_2 120.98(17) . . ? Fe2_2 O6_2 H6W1_2 123.20(15) . . ? Fe2_2 O6_2 H6W2_2 123.71(17) . . ? H6W1_2 O6_2 H6W2_2 106.6(2) . . ? Fe2_2 O7_2 H7W1_2 118.67(15) . . ? Fe2_2 O7_2 H7W2_2 131.45(15) . . ? H7W1_2 O7_2 H7W2_2 106.1(2) . . ? O1_2 C1_2 C2_2 107.2(2) . . ? O1_2 C1_2 H1A_2 110.3 . . ? C2_2 C1_2 H1A_2 110.3 . . ? O1_2 C1_2 H1B_2 110.3 . . ? C2_2 C1_2 H1B_2 110.3 . . ? H1A_2 C1_2 H1B_2 108.5 . . ? O2_2 C2_2 C1_2 106.3(2) . . ? O2_2 C2_2 H2A_2 110.5 . . ? C1_2 C2_2 H2A_2 110.5 . . ? O2_2 C2_2 H2B_2 110.5 . . ? C1_2 C2_2 H2B_2 110.5 . . ? H2A_2 C2_2 H2B_2 108.7 . . ? O2_2 C3_2 C4_2 105.9(2) . . ? O2_2 C3_2 H3A_2 110.6 . . ? C4_2 C3_2 H3A_2 110.6 . . ? O2_2 C3_2 H3B_2 110.6 . . ? C4_2 C3_2 H3B_2 110.6 . . ? H3A_2 C3_2 H3B_2 108.7 . . ? O3_2 C4_2 C3_2 106.9(2) . . ? O3_2 C4_2 H4A_2 110.3 . . ? C3_2 C4_2 H4A_2 110.3 . . ? O3_2 C4_2 H4B_2 110.3 . . ? C3_2 C4_2 H4B_2 110.3 . . ? H4A_2 C4_2 H4B_2 108.6 . . ? O3_2 C5_2 C6_2 106.9(2) . . ? O3_2 C5_2 H5A_2 110.3 . . ? C6_2 C5_2 H5A_2 110.3 . . ? O3_2 C5_2 H5B_2 110.3 . . ? C6_2 C5_2 H5B_2 110.3 . . ? H5A_2 C5_2 H5B_2 108.6 . . ? O4_2 C6_2 C5_2 107.0(2) . . ? O4_2 C6_2 H6A_2 110.3 . . ? C5_2 C6_2 H6A_2 110.3 . . ? O4_2 C6_2 H6B_2 110.3 . . ? C5_2 C6_2 H6B_2 110.3 . . ? H6A_2 C6_2 H6B_2 108.6 . . ? O4_2 C7_2 C8_2 108.7(2) . . ? O4_2 C7_2 H7A_2 110.0 . . ? C8_2 C7_2 H7A_2 110.0 . . ? O4_2 C7_2 H7B_2 110.0 . . ? C8_2 C7_2 H7B_2 110.0 . . ? H7A_2 C7_2 H7B_2 108.3 . . ? O5_2 C8_2 C7_2 107.7(2) . . ? O5_2 C8_2 H8A_2 110.2 . . ? C7_2 C8_2 H8A_2 110.2 . . ? O5_2 C8_2 H8B_2 110.2 . . ? C7_2 C8_2 H8B_2 110.2 . . ? H8A_2 C8_2 H8B_2 108.5 . . ? O5_2 C9_2 C10_2 106.0(2) . . ? O5_2 C9_2 H9A_2 110.5 . . ? C10_2 C9_2 H9A_2 110.5 . . ? O5_2 C9_2 H9B_2 110.5 . . ? C10_2 C9_2 H9B_2 110.5 . . ? H9A_2 C9_2 H9B_2 108.7 . . ? O1_2 C10_2 C9_2 107.4(2) . . ? O1_2 C10_2 H10A_2 110.2 . . ? C9_2 C10_2 H10A_2 110.2 . . ? O1_2 C10_2 H10B_2 110.2 . . ? C9_2 C10_2 H10B_2 110.2 . . ? H10A_2 C10_2 H10B_2 108.5 . . ? O7_3 Fe3_3 O6_3 178.43(7) . . ? O7_3 Fe3_3 O5_3 88.08(7) . . ? O6_3 Fe3_3 O5_3 90.48(8) . . ? O7_3 Fe3_3 O2_3 83.54(7) . . ? O6_3 Fe3_3 O2_3 97.99(7) . . ? O5_3 Fe3_3 O2_3 143.21(8) . . ? O7_3 Fe3_3 O4_3 88.82(8) . . ? O6_3 Fe3_3 O4_3 90.11(8) . . ? O5_3 Fe3_3 O4_3 71.14(7) . . ? O2_3 Fe3_3 O4_3 143.96(8) . . ? O7_3 Fe3_3 O3_3 97.02(7) . . ? O6_3 Fe3_3 O3_3 83.77(7) . . ? O5_3 Fe3_3 O3_3 143.74(8) . . ? O2_3 Fe3_3 O3_3 73.00(7) . . ? O4_3 Fe3_3 O3_3 73.09(7) . . ? O7_3 Fe3_3 O1_3 91.69(8) . . ? O6_3 Fe3_3 O1_3 88.46(7) . . ? O5_3 Fe3_3 O1_3 71.73(7) . . ? O2_3 Fe3_3 O1_3 72.78(7) . . ? O4_3 Fe3_3 O1_3 142.83(7) . . ? O3_3 Fe3_3 O1_3 143.39(7) . . ? C1_3 O1_3 C10_3 113.6(2) . . ? C1_3 O1_3 Fe3_3 112.92(16) . . ? C10_3 O1_3 Fe3_3 112.41(16) . . ? C2_3 O2_3 C3_3 114.6(2) . . ? C2_3 O2_3 Fe3_3 114.88(16) . . ? C3_3 O2_3 Fe3_3 114.23(17) . . ? C5_3 O3_3 C4_3 114.5(2) . . ? C5_3 O3_3 Fe3_3 112.39(16) . . ? C4_3 O3_3 Fe3_3 112.74(16) . . ? C7_3 O4_3 C6_3 115.3(2) . . ? C7_3 O4_3 Fe3_3 111.99(17) . . ? C6_3 O4_3 Fe3_3 113.38(17) . . ? C8_3 O5_3 C9_3 118.6(2) . . ? C8_3 O5_3 Fe3_3 121.09(18) . . ? C9_3 O5_3 Fe3_3 119.28(16) . . ? Fe3_3 O6_3 H6W1_3 127.45(15) . . ? Fe3_3 O6_3 H6W2_3 126.15(16) . . ? H6W1_3 O6_3 H6W2_3 105.9(2) . . ? Fe3_3 O7_3 H7W1_3 125.31(15) . . ? Fe3_3 O7_3 H7W2_3 125.26(17) . . ? H7W1_3 O7_3 H7W2_3 106.7(2) . . ? O1_3 C1_3 C2_3 106.7(2) . . ? O1_3 C1_3 H1A_3 110.4 . . ? C2_3 C1_3 H1A_3 110.4 . . ? O1_3 C1_3 H1B_3 110.4 . . ? C2_3 C1_3 H1B_3 110.4 . . ? H1A_3 C1_3 H1B_3 108.6 . . ? O2_3 C2_3 C1_3 106.1(2) . . ? O2_3 C2_3 H2A_3 110.5 . . ? C1_3 C2_3 H2A_3 110.5 . . ? O2_3 C2_3 H2B_3 110.5 . . ? C1_3 C2_3 H2B_3 110.5 . . ? H2A_3 C2_3 H2B_3 108.7 . . ? O2_3 C3_3 C4_3 106.1(2) . . ? O2_3 C3_3 H3A_3 110.5 . . ? C4_3 C3_3 H3A_3 110.5 . . ? O2_3 C3_3 H3B_3 110.5 . . ? C4_3 C3_3 H3B_3 110.5 . . ? H3A_3 C3_3 H3B_3 108.7 . . ? O3_3 C4_3 C3_3 106.2(2) . . ? O3_3 C4_3 H4A_3 110.5 . . ? C3_3 C4_3 H4A_3 110.5 . . ? O3_3 C4_3 H4B_3 110.5 . . ? C3_3 C4_3 H4B_3 110.5 . . ? H4A_3 C4_3 H4B_3 108.7 . . ? O3_3 C5_3 C6_3 106.8(3) . . ? O3_3 C5_3 H5A_3 110.4 . . ? C6_3 C5_3 H5A_3 110.4 . . ? O3_3 C5_3 H5B_3 110.4 . . ? C6_3 C5_3 H5B_3 110.4 . . ? H5A_3 C5_3 H5B_3 108.6 . . ? O4_3 C6_3 C5_3 107.3(3) . . ? O4_3 C6_3 H6A_3 110.3 . . ? C5_3 C6_3 H6A_3 110.3 . . ? O4_3 C6_3 H6B_3 110.3 . . ? C5_3 C6_3 H6B_3 110.3 . . ? H6A_3 C6_3 H6B_3 108.5 . . ? O4_3 C7_3 C8_3 108.8(2) . . ? O4_3 C7_3 H7A_3 109.9 . . ? C8_3 C7_3 H7A_3 109.9 . . ? O4_3 C7_3 H7B_3 109.9 . . ? C8_3 C7_3 H7B_3 109.9 . . ? H7A_3 C7_3 H7B_3 108.3 . . ? O5_3 C8_3 C7_3 107.3(2) . . ? O5_3 C8_3 H8A_3 110.3 . . ? C7_3 C8_3 H8A_3 110.3 . . ? O5_3 C8_3 H8B_3 110.3 . . ? C7_3 C8_3 H8B_3 110.3 . . ? H8A_3 C8_3 H8B_3 108.5 . . ? O5_3 C9_3 C10_3 106.2(2) . . ? O5_3 C9_3 H9A_3 110.5 . . ? C10_3 C9_3 H9A_3 110.5 . . ? O5_3 C9_3 H9B_3 110.5 . . ? C10_3 C9_3 H9B_3 110.5 . . ? H9A_3 C9_3 H9B_3 108.7 . . ? O1_3 C10_3 C9_3 106.3(2) . . ? O1_3 C10_3 H10A_3 110.5 . . ? C9_3 C10_3 H10A_3 110.5 . . ? O1_3 C10_3 H10B_3 110.5 . . ? C9_3 C10_3 H10B_3 110.5 . . ? H10A_3 C10_3 H10B_3 108.7 . . ? O10_4 N1_4 O8_4 122.7(3) . . ? O10_4 N1_4 O9_4 119.6(3) . . ? O8_4 N1_4 O9_4 117.7(3) . . ? O10_5 N2_5 O8_5 122.8(3) . . ? O10_5 N2_5 O9_5 119.6(3) . . ? O8_5 N2_5 O9_5 117.6(3) . . ? O8_6 N3_6 O10_6 122.5(3) . . ? O8_6 N3_6 O9_6 118.0(3) . . ? O10_6 N3_6 O9_6 119.4(3) . . ? O8_7 N4_7 O10_7 123.3(3) . . ? O8_7 N4_7 O9_7 117.9(3) . . ? O10_7 N4_7 O9_7 118.7(3) . . ? O10_8 N5_8 O8_8 122.0(3) . . ? O10_8 N5_8 O9_8 119.4(3) . . ? O8_8 N5_8 O9_8 118.5(3) . . ? O10_9 N6_9 O8_9 122.7(3) . . ? O10_9 N6_9 O9_9 120.1(3) . . ? O8_9 N6_9 O9_9 117.1(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O7_1 Fe1_1 O1_1 C10_1 -62.86(17) . . . . ? O6_1 Fe1_1 O1_1 C10_1 115.61(17) . . . . ? O5_1 Fe1_1 O1_1 C10_1 26.11(17) . . . . ? O2_1 Fe1_1 O1_1 C10_1 -145.49(18) . . . . ? O4_1 Fe1_1 O1_1 C10_1 24.9(2) . . . . ? O3_1 Fe1_1 O1_1 C10_1 -164.59(16) . . . . ? O7_1 Fe1_1 O1_1 C1_1 66.30(17) . . . . ? O6_1 Fe1_1 O1_1 C1_1 -115.23(17) . . . . ? O5_1 Fe1_1 O1_1 C1_1 155.28(18) . . . . ? O2_1 Fe1_1 O1_1 C1_1 -16.33(16) . . . . ? O4_1 Fe1_1 O1_1 C1_1 154.10(17) . . . . ? O3_1 Fe1_1 O1_1 C1_1 -35.4(2) . . . . ? O7_1 Fe1_1 O2_1 C3_1 117.19(18) . . . . ? O6_1 Fe1_1 O2_1 C3_1 -64.32(18) . . . . ? O5_1 Fe1_1 O2_1 C3_1 -164.13(16) . . . . ? O4_1 Fe1_1 O2_1 C3_1 39.4(2) . . . . ? O1_1 Fe1_1 O2_1 C3_1 -150.68(18) . . . . ? O3_1 Fe1_1 O2_1 C3_1 17.83(16) . . . . ? O7_1 Fe1_1 O2_1 C2_1 -108.47(18) . . . . ? O6_1 Fe1_1 O2_1 C2_1 70.02(18) . . . . ? O5_1 Fe1_1 O2_1 C2_1 -29.8(2) . . . . ? O4_1 Fe1_1 O2_1 C2_1 173.78(16) . . . . ? O1_1 Fe1_1 O2_1 C2_1 -16.33(17) . . . . ? O3_1 Fe1_1 O2_1 C2_1 152.17(19) . . . . ? O7_1 Fe1_1 O3_1 C5_1 64.62(19) . . . . ? O6_1 Fe1_1 O3_1 C5_1 -114.75(19) . . . . ? O5_1 Fe1_1 O3_1 C5_1 -33.0(2) . . . . ? O2_1 Fe1_1 O3_1 C5_1 145.09(19) . . . . ? O4_1 Fe1_1 O3_1 C5_1 -21.93(18) . . . . ? O1_1 Fe1_1 O3_1 C5_1 164.19(17) . . . . ? O7_1 Fe1_1 O3_1 C4_1 -64.94(17) . . . . ? O6_1 Fe1_1 O3_1 C4_1 115.69(17) . . . . ? O5_1 Fe1_1 O3_1 C4_1 -162.52(16) . . . . ? O2_1 Fe1_1 O3_1 C4_1 15.53(16) . . . . ? O4_1 Fe1_1 O3_1 C4_1 -151.49(18) . . . . ? O1_1 Fe1_1 O3_1 C4_1 34.6(2) . . . . ? O7_1 Fe1_1 O4_1 C7_1 115.9(2) . . . . ? O6_1 Fe1_1 O4_1 C7_1 -62.27(19) . . . . ? O5_1 Fe1_1 O4_1 C7_1 26.41(19) . . . . ? O2_1 Fe1_1 O4_1 C7_1 -168.19(17) . . . . ? O1_1 Fe1_1 O4_1 C7_1 27.6(2) . . . . ? O3_1 Fe1_1 O4_1 C7_1 -146.6(2) . . . . ? O7_1 Fe1_1 O4_1 C6_1 -108.0(2) . . . . ? O6_1 Fe1_1 O4_1 C6_1 73.9(2) . . . . ? O5_1 Fe1_1 O4_1 C6_1 162.6(2) . . . . ? O2_1 Fe1_1 O4_1 C6_1 -32.0(3) . . . . ? O1_1 Fe1_1 O4_1 C6_1 163.79(18) . . . . ? O3_1 Fe1_1 O4_1 C6_1 -10.4(2) . . . . ? O7_1 Fe1_1 O5_1 C8_1 -91.4(2) . . . . ? O6_1 Fe1_1 O5_1 C8_1 89.1(2) . . . . ? O2_1 Fe1_1 O5_1 C8_1 -168.13(18) . . . . ? O4_1 Fe1_1 O5_1 C8_1 -2.5(2) . . . . ? O1_1 Fe1_1 O5_1 C8_1 178.3(2) . . . . ? O3_1 Fe1_1 O5_1 C8_1 8.7(3) . . . . ? O7_1 Fe1_1 O5_1 C9_1 94.82(19) . . . . ? O6_1 Fe1_1 O5_1 C9_1 -84.64(19) . . . . ? O2_1 Fe1_1 O5_1 C9_1 18.1(2) . . . . ? O4_1 Fe1_1 O5_1 C9_1 -176.3(2) . . . . ? O1_1 Fe1_1 O5_1 C9_1 4.51(18) . . . . ? O3_1 Fe1_1 O5_1 C9_1 -165.05(17) . . . . ? C10_1 O1_1 C1_1 C2_1 173.3(2) . . . . ? Fe1_1 O1_1 C1_1 C2_1 44.4(3) . . . . ? C3_1 O2_1 C2_1 C1_1 178.2(2) . . . . ? Fe1_1 O2_1 C2_1 C1_1 44.5(3) . . . . ? O1_1 C1_1 C2_1 O2_1 -56.8(3) . . . . ? C2_1 O2_1 C3_1 C4_1 179.6(2) . . . . ? Fe1_1 O2_1 C3_1 C4_1 -46.4(2) . . . . ? C5_1 O3_1 C4_1 C3_1 -172.4(2) . . . . ? Fe1_1 O3_1 C4_1 C3_1 -44.3(2) . . . . ? O2_1 C3_1 C4_1 O3_1 58.3(3) . . . . ? C4_1 O3_1 C5_1 C6_1 177.9(2) . . . . ? Fe1_1 O3_1 C5_1 C6_1 49.1(3) . . . . ? C7_1 O4_1 C6_1 C5_1 174.6(3) . . . . ? Fe1_1 O4_1 C6_1 C5_1 39.2(3) . . . . ? O3_1 C5_1 C6_1 O4_1 -57.2(3) . . . . ? C6_1 O4_1 C7_1 C8_1 178.7(3) . . . . ? Fe1_1 O4_1 C7_1 C8_1 -45.8(3) . . . . ? C9_1 O5_1 C8_1 C7_1 153.9(3) . . . . ? Fe1_1 O5_1 C8_1 C7_1 -19.9(3) . . . . ? O4_1 C7_1 C8_1 O5_1 40.8(4) . . . . ? C8_1 O5_1 C9_1 C10_1 154.2(2) . . . . ? Fe1_1 O5_1 C9_1 C10_1 -31.8(3) . . . . ? C1_1 O1_1 C10_1 C9_1 -179.4(2) . . . . ? Fe1_1 O1_1 C10_1 C9_1 -50.3(2) . . . . ? O5_1 C9_1 C10_1 O1_1 51.3(3) . . . . ? O7_2 Fe2_2 O1_2 C1_2 -65.69(18) . . . . ? O6_2 Fe2_2 O1_2 C1_2 116.18(18) . . . . ? O5_2 Fe2_2 O1_2 C1_2 -154.14(19) . . . . ? O4_2 Fe2_2 O1_2 C1_2 -154.86(17) . . . . ? O2_2 Fe2_2 O1_2 C1_2 16.19(17) . . . . ? O3_2 Fe2_2 O1_2 C1_2 36.4(2) . . . . ? O7_2 Fe2_2 O1_2 C10_2 64.70(18) . . . . ? O6_2 Fe2_2 O1_2 C10_2 -113.43(18) . . . . ? O5_2 Fe2_2 O1_2 C10_2 -23.75(18) . . . . ? O4_2 Fe2_2 O1_2 C10_2 -24.5(2) . . . . ? O2_2 Fe2_2 O1_2 C10_2 146.58(19) . . . . ? O3_2 Fe2_2 O1_2 C10_2 166.76(17) . . . . ? O7_2 Fe2_2 O2_2 C2_2 109.11(19) . . . . ? O6_2 Fe2_2 O2_2 C2_2 -69.85(19) . . . . ? O5_2 Fe2_2 O2_2 C2_2 31.5(2) . . . . ? O4_2 Fe2_2 O2_2 C2_2 -173.10(17) . . . . ? O1_2 Fe2_2 O2_2 C2_2 16.08(18) . . . . ? O3_2 Fe2_2 O2_2 C2_2 -151.50(19) . . . . ? O7_2 Fe2_2 O2_2 C3_2 -116.34(18) . . . . ? O6_2 Fe2_2 O2_2 C3_2 64.70(18) . . . . ? O5_2 Fe2_2 O2_2 C3_2 166.09(17) . . . . ? O4_2 Fe2_2 O2_2 C3_2 -38.6(2) . . . . ? O1_2 Fe2_2 O2_2 C3_2 150.63(19) . . . . ? O3_2 Fe2_2 O2_2 C3_2 -16.95(17) . . . . ? O7_2 Fe2_2 O3_2 C4_2 64.13(18) . . . . ? O6_2 Fe2_2 O3_2 C4_2 -117.09(18) . . . . ? O5_2 Fe2_2 O3_2 C4_2 161.12(17) . . . . ? O4_2 Fe2_2 O3_2 C4_2 151.09(18) . . . . ? O2_2 Fe2_2 O3_2 C4_2 -15.79(17) . . . . ? O1_2 Fe2_2 O3_2 C4_2 -36.0(2) . . . . ? O7_2 Fe2_2 O3_2 C5_2 -66.41(19) . . . . ? O6_2 Fe2_2 O3_2 C5_2 112.37(19) . . . . ? O5_2 Fe2_2 O3_2 C5_2 30.6(2) . . . . ? O4_2 Fe2_2 O3_2 C5_2 20.55(18) . . . . ? O2_2 Fe2_2 O3_2 C5_2 -146.33(19) . . . . ? O1_2 Fe2_2 O3_2 C5_2 -166.53(17) . . . . ? O7_2 Fe2_2 O4_2 C7_2 -117.19(19) . . . . ? O6_2 Fe2_2 O4_2 C7_2 61.02(19) . . . . ? O5_2 Fe2_2 O4_2 C7_2 -28.18(18) . . . . ? O2_2 Fe2_2 O4_2 C7_2 167.10(17) . . . . ? O1_2 Fe2_2 O4_2 C7_2 -27.5(2) . . . . ? O3_2 Fe2_2 O4_2 C7_2 145.60(19) . . . . ? O7_2 Fe2_2 O4_2 C6_2 108.99(19) . . . . ? O6_2 Fe2_2 O4_2 C6_2 -72.8(2) . . . . ? O5_2 Fe2_2 O4_2 C6_2 -162.0(2) . . . . ? O2_2 Fe2_2 O4_2 C6_2 33.3(2) . . . . ? O1_2 Fe2_2 O4_2 C6_2 -161.27(18) . . . . ? O3_2 Fe2_2 O4_2 C6_2 11.78(18) . . . . ? O7_2 Fe2_2 O5_2 C9_2 -97.0(2) . . . . ? O6_2 Fe2_2 O5_2 C9_2 83.1(2) . . . . ? O4_2 Fe2_2 O5_2 C9_2 173.6(2) . . . . ? O2_2 Fe2_2 O5_2 C9_2 -21.5(3) . . . . ? O1_2 Fe2_2 O5_2 C9_2 -5.92(19) . . . . ? O3_2 Fe2_2 O5_2 C9_2 163.45(17) . . . . ? O7_2 Fe2_2 O5_2 C8_2 93.1(2) . . . . ? O6_2 Fe2_2 O5_2 C8_2 -86.8(2) . . . . ? O4_2 Fe2_2 O5_2 C8_2 3.8(2) . . . . ? O2_2 Fe2_2 O5_2 C8_2 168.64(18) . . . . ? O1_2 Fe2_2 O5_2 C8_2 -175.8(2) . . . . ? O3_2 Fe2_2 O5_2 C8_2 -6.4(3) . . . . ? C10_2 O1_2 C1_2 C2_2 -173.4(2) . . . . ? Fe2_2 O1_2 C1_2 C2_2 -43.8(3) . . . . ? C3_2 O2_2 C2_2 C1_2 -177.4(2) . . . . ? Fe2_2 O2_2 C2_2 C1_2 -43.4(3) . . . . ? O1_2 C1_2 C2_2 O2_2 56.1(3) . . . . ? C2_2 O2_2 C3_2 C4_2 178.6(2) . . . . ? Fe2_2 O2_2 C3_2 C4_2 44.5(3) . . . . ? C5_2 O3_2 C4_2 C3_2 172.8(2) . . . . ? Fe2_2 O3_2 C4_2 C3_2 44.0(3) . . . . ? O2_2 C3_2 C4_2 O3_2 -56.8(3) . . . . ? C4_2 O3_2 C5_2 C6_2 -178.5(2) . . . . ? Fe2_2 O3_2 C5_2 C6_2 -48.4(3) . . . . ? C7_2 O4_2 C6_2 C5_2 -172.9(3) . . . . ? Fe2_2 O4_2 C6_2 C5_2 -40.6(3) . . . . ? O3_2 C5_2 C6_2 O4_2 58.1(3) . . . . ? C6_2 O4_2 C7_2 C8_2 -179.4(3) . . . . ? Fe2_2 O4_2 C7_2 C8_2 48.0(3) . . . . ? C9_2 O5_2 C8_2 C7_2 -150.4(3) . . . . ? Fe2_2 O5_2 C8_2 C7_2 19.6(3) . . . . ? O4_2 C7_2 C8_2 O5_2 -42.5(3) . . . . ? C8_2 O5_2 C9_2 C10_2 -157.8(2) . . . . ? Fe2_2 O5_2 C9_2 C10_2 32.1(3) . . . . ? C1_2 O1_2 C10_2 C9_2 178.2(2) . . . . ? Fe2_2 O1_2 C10_2 C9_2 48.1(3) . . . . ? O5_2 C9_2 C10_2 O1_2 -50.3(3) . . . . ? O7_3 Fe3_3 O1_3 C1_3 -66.26(19) . . . . ? O6_3 Fe3_3 O1_3 C1_3 115.30(19) . . . . ? O5_3 Fe3_3 O1_3 C1_3 -153.68(19) . . . . ? O2_3 Fe3_3 O1_3 C1_3 16.44(18) . . . . ? O4_3 Fe3_3 O1_3 C1_3 -156.54(18) . . . . ? O3_3 Fe3_3 O1_3 C1_3 37.9(2) . . . . ? O7_3 Fe3_3 O1_3 C10_3 63.87(18) . . . . ? O6_3 Fe3_3 O1_3 C10_3 -114.57(18) . . . . ? O5_3 Fe3_3 O1_3 C10_3 -23.55(17) . . . . ? O2_3 Fe3_3 O1_3 C10_3 146.58(19) . . . . ? O4_3 Fe3_3 O1_3 C10_3 -26.4(2) . . . . ? O3_3 Fe3_3 O1_3 C10_3 168.04(16) . . . . ? O7_3 Fe3_3 O2_3 C2_3 109.9(2) . . . . ? O6_3 Fe3_3 O2_3 C2_3 -69.8(2) . . . . ? O5_3 Fe3_3 O2_3 C2_3 31.9(2) . . . . ? O4_3 Fe3_3 O2_3 C2_3 -171.12(18) . . . . ? O3_3 Fe3_3 O2_3 C2_3 -150.7(2) . . . . ? O1_3 Fe3_3 O2_3 C2_3 16.09(19) . . . . ? O7_3 Fe3_3 O2_3 C3_3 -114.69(19) . . . . ? O6_3 Fe3_3 O2_3 C3_3 65.64(19) . . . . ? O5_3 Fe3_3 O2_3 C3_3 167.28(17) . . . . ? O4_3 Fe3_3 O2_3 C3_3 -35.7(2) . . . . ? O3_3 Fe3_3 O2_3 C3_3 -15.30(17) . . . . ? O1_3 Fe3_3 O2_3 C3_3 151.51(19) . . . . ? O7_3 Fe3_3 O3_3 C5_3 -68.1(2) . . . . ? O6_3 Fe3_3 O3_3 C5_3 110.5(2) . . . . ? O5_3 Fe3_3 O3_3 C5_3 28.3(3) . . . . ? O2_3 Fe3_3 O3_3 C5_3 -149.1(2) . . . . ? O4_3 Fe3_3 O3_3 C5_3 18.52(19) . . . . ? O1_3 Fe3_3 O3_3 C5_3 -170.54(18) . . . . ? O7_3 Fe3_3 O3_3 C4_3 63.17(18) . . . . ? O6_3 Fe3_3 O3_3 C4_3 -118.20(17) . . . . ? O5_3 Fe3_3 O3_3 C4_3 159.53(16) . . . . ? O2_3 Fe3_3 O3_3 C4_3 -17.85(17) . . . . ? O4_3 Fe3_3 O3_3 C4_3 149.78(18) . . . . ? O1_3 Fe3_3 O3_3 C4_3 -39.3(2) . . . . ? O7_3 Fe3_3 O4_3 C7_3 -116.13(19) . . . . ? O6_3 Fe3_3 O4_3 C7_3 62.71(19) . . . . ? O5_3 Fe3_3 O4_3 C7_3 -27.75(18) . . . . ? O2_3 Fe3_3 O4_3 C7_3 166.55(16) . . . . ? O3_3 Fe3_3 O4_3 C7_3 146.2(2) . . . . ? O1_3 Fe3_3 O4_3 C7_3 -24.9(2) . . . . ? O7_3 Fe3_3 O4_3 C6_3 111.3(2) . . . . ? O6_3 Fe3_3 O4_3 C6_3 -69.9(2) . . . . ? O5_3 Fe3_3 O4_3 C6_3 -160.3(2) . . . . ? O2_3 Fe3_3 O4_3 C6_3 34.0(3) . . . . ? O3_3 Fe3_3 O4_3 C6_3 13.6(2) . . . . ? O1_3 Fe3_3 O4_3 C6_3 -157.45(19) . . . . ? O7_3 Fe3_3 O5_3 C8_3 92.1(2) . . . . ? O6_3 Fe3_3 O5_3 C8_3 -87.2(2) . . . . ? O2_3 Fe3_3 O5_3 C8_3 168.67(19) . . . . ? O4_3 Fe3_3 O5_3 C8_3 2.7(2) . . . . ? O3_3 Fe3_3 O5_3 C8_3 -7.2(3) . . . . ? O1_3 Fe3_3 O5_3 C8_3 -175.5(2) . . . . ? O7_3 Fe3_3 O5_3 C9_3 -99.6(2) . . . . ? O6_3 Fe3_3 O5_3 C9_3 81.0(2) . . . . ? O2_3 Fe3_3 O5_3 C9_3 -23.1(3) . . . . ? O4_3 Fe3_3 O5_3 C9_3 171.0(2) . . . . ? O3_3 Fe3_3 O5_3 C9_3 161.12(17) . . . . ? O1_3 Fe3_3 O5_3 C9_3 -7.19(19) . . . . ? C10_3 O1_3 C1_3 C2_3 -173.5(2) . . . . ? Fe3_3 O1_3 C1_3 C2_3 -43.9(3) . . . . ? C3_3 O2_3 C2_3 C1_3 -178.9(2) . . . . ? Fe3_3 O2_3 C2_3 C1_3 -43.6(3) . . . . ? O1_3 C1_3 C2_3 O2_3 56.0(3) . . . . ? C2_3 O2_3 C3_3 C4_3 179.1(3) . . . . ? Fe3_3 O2_3 C3_3 C4_3 43.5(3) . . . . ? C5_3 O3_3 C4_3 C3_3 175.9(2) . . . . ? Fe3_3 O3_3 C4_3 C3_3 45.7(2) . . . . ? O2_3 C3_3 C4_3 O3_3 -57.3(3) . . . . ? C4_3 O3_3 C5_3 C6_3 -176.4(2) . . . . ? Fe3_3 O3_3 C5_3 C6_3 -46.1(3) . . . . ? C7_3 O4_3 C6_3 C5_3 -172.8(3) . . . . ? Fe3_3 O4_3 C6_3 C5_3 -41.9(3) . . . . ? O3_3 C5_3 C6_3 O4_3 57.1(3) . . . . ? C6_3 O4_3 C7_3 C8_3 179.9(3) . . . . ? Fe3_3 O4_3 C7_3 C8_3 48.3(3) . . . . ? C9_3 O5_3 C8_3 C7_3 -147.3(3) . . . . ? Fe3_3 O5_3 C8_3 C7_3 21.0(3) . . . . ? O4_3 C7_3 C8_3 O5_3 -43.7(4) . . . . ? C8_3 O5_3 C9_3 C10_3 -157.4(2) . . . . ? Fe3_3 O5_3 C9_3 C10_3 34.0(3) . . . . ? C1_3 O1_3 C10_3 C9_3 177.9(2) . . . . ? Fe3_3 O1_3 C10_3 C9_3 48.1(3) . . . . ? O5_3 C9_3 C10_3 O1_3 -51.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.550 _refine_diff_density_min -0.376 _refine_diff_density_rms 0.052