data_eyt103-sr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H65 F9 Mn3 N6 O21 S3 Y' _chemical_formula_weight 1871.21 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 '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' 'Y' 'Y' -2.7962 3.5667 '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 14.7253(17) _cell_length_b 25.280(3) _cell_length_c 23.717(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.212(6) _cell_angle_gamma 90.00 _cell_volume 8629.1(17) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9265 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 24.91 _exptl_crystal_description rounded _exptl_crystal_colour purple _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.440 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3800 _exptl_absorpt_coefficient_mu 1.256 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5840 _exptl_absorpt_correction_T_max 0.8244 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 182157 _diffrn_reflns_av_R_equivalents 0.0774 _diffrn_reflns_av_sigmaI/netI 0.0591 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 27.50 _reflns_number_total 19768 _reflns_number_gt 13998 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19768 _refine_ls_number_parameters 1042 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0515 _refine_ls_wR_factor_ref 0.1318 _refine_ls_wR_factor_gt 0.1233 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.070 _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 Y1 Y 0.34198(2) 0.507772(10) 0.202737(12) 0.01872(8) Uani 1 1 d . . . Mn1 Mn 0.41967(3) 0.401975(16) 0.279530(19) 0.01755(11) Uani 1 1 d . . . Mn3 Mn 0.30164(3) 0.359521(17) 0.167320(19) 0.02031(11) Uani 1 1 d . . . Mn2 Mn 0.19700(3) 0.405814(18) 0.257809(19) 0.02271(11) Uani 1 1 d . . . S3 S 0.63821(6) 0.54322(3) 0.38034(4) 0.0334(2) Uani 1 1 d . . . S1 S 0.26119(6) 0.56628(3) 0.07280(4) 0.0321(2) Uani 1 1 d . . . S2 S 0.74751(6) 0.21487(3) 0.11813(4) 0.0337(2) Uani 1 1 d . . . O5 O 0.41302(13) 0.33521(7) 0.24426(9) 0.0200(4) Uani 1 1 d . . . O11 O 0.47685(14) 0.56849(7) 0.22393(9) 0.0228(5) Uani 1 1 d . . . C36 C 0.4902(2) 0.31225(11) 0.22686(12) 0.0197(6) Uani 1 1 d . . . O3 O 0.31411(14) 0.38231(8) 0.31782(8) 0.0243(5) Uani 1 1 d . . . O10 O 0.31608(15) 0.58281(8) 0.25963(9) 0.0243(5) Uani 1 1 d . . . O4 O 0.20907(13) 0.33400(7) 0.20914(8) 0.0198(4) Uani 1 1 d . . . C38 C 0.1226(2) 0.31282(11) 0.18009(13) 0.0221(7) Uani 1 1 d . . . O8 O 0.42620(14) 0.47076(8) 0.14396(9) 0.0224(5) Uani 1 1 d . . . O12 O 0.32077(15) 0.57204(8) 0.12966(9) 0.0265(5) Uani 1 1 d . . . C17 C 0.3487(2) 0.22881(10) 0.26621(12) 0.0191(6) Uani 1 1 d . . . H17 H 0.3727 0.2099 0.2380 0.023 Uiso 1 1 calc R . . O1 O 0.30533(14) 0.42281(7) 0.21057(8) 0.0194(4) Uani 1 1 d . . . C12 C 0.4099(2) 0.24957(11) 0.31365(13) 0.0216(7) Uani 1 1 d . . . O2 O 0.42167(14) 0.47624(7) 0.28861(8) 0.0191(4) Uani 1 1 d . . . C13 C 0.3732(2) 0.27396(11) 0.35680(13) 0.0224(7) Uani 1 1 d . . . H13 H 0.4142 0.2865 0.3906 0.027 Uiso 1 1 calc R . . C66 C 0.3660(2) 0.21311(13) 0.08617(14) 0.0320(8) Uani 1 1 d . . . H66 H 0.3345 0.1902 0.0567 0.038 Uiso 1 1 calc R . . N3 N 0.21509(18) 0.46600(11) 0.32908(11) 0.0289(6) Uani 1 1 d . . . C31 C 0.1308(2) 0.25264(11) 0.16764(13) 0.0235(7) Uani 1 1 d . . . N2 N 0.48393(18) 0.38836(9) 0.37073(12) 0.0265(6) Uani 1 1 d . . . O6 O 0.18890(15) 0.51524(8) 0.18529(9) 0.0279(5) Uani 1 1 d . . . C64 C 0.4512(2) 0.27745(11) 0.17373(12) 0.0215(7) Uani 1 1 d . . . C19 C 0.5512(2) 0.27903(10) 0.27635(12) 0.0194(6) Uani 1 1 d . . . N5 N 0.16774(19) 0.35933(9) 0.10162(11) 0.0243(6) Uani 1 1 d . . . O13 O 0.1887(2) 0.60435(12) 0.06073(12) 0.0566(8) Uani 1 1 d . . . C15 C 0.2190(2) 0.25883(11) 0.30301(13) 0.0225(7) Uani 1 1 d . . . H15 H 0.1537 0.2606 0.3002 0.027 Uiso 1 1 calc R . . C23 C 0.5702(2) 0.22635(11) 0.36279(13) 0.0229(7) Uani 1 1 d . . . H23 H 0.5438 0.2087 0.3909 0.028 Uiso 1 1 calc R . . C34 C 0.1451(3) 0.14631(13) 0.13603(15) 0.0360(9) Uani 1 1 d . . . H34 H 0.1514 0.1106 0.1250 0.043 Uiso 1 1 calc R . . N1 N 0.54103(18) 0.40226(9) 0.24463(11) 0.0227(6) Uani 1 1 d . . . C68 C 0.5014(2) 0.23676(11) 0.15694(13) 0.0257(7) Uani 1 1 d . . . H68 H 0.5645 0.2313 0.1753 0.031 Uiso 1 1 calc R . . C7 C 0.4688(2) 0.61533(11) 0.25734(14) 0.0290(7) Uani 1 1 d . . . H7A H 0.4460 0.6455 0.2315 0.035 Uiso 1 1 calc R . . H7B H 0.5299 0.6249 0.2816 0.035 Uiso 1 1 calc R . . C43 C 0.5973(2) 0.44415(12) 0.24189(14) 0.0275(7) Uani 1 1 d . . . H43 H 0.5922 0.4746 0.2645 0.033 Uiso 1 1 calc R . . C62 C 0.0649(3) 0.39742(15) 0.02115(16) 0.0445(10) Uani 1 1 d . . . H62 H 0.0559 0.4159 -0.0145 0.053 Uiso 1 1 calc R . . C16 C 0.2535(2) 0.23505(11) 0.25909(12) 0.0205(6) Uani 1 1 d . . . O14 O 0.2385(2) 0.51242(10) 0.05796(12) 0.0507(7) Uani 1 1 d . . . O9 O 0.37313(15) 0.39008(8) 0.11359(10) 0.0305(5) Uani 1 1 d . . . C44 C 0.4238(2) 0.39194(12) 0.40592(14) 0.0276(7) Uani 1 1 d . . . C20 C 0.6475(2) 0.27853(11) 0.28299(13) 0.0231(7) Uani 1 1 d . . . H20 H 0.6748 0.2966 0.2556 0.028 Uiso 1 1 calc R . . C58 C -0.0305(2) 0.29243(13) 0.21164(15) 0.0327(8) Uani 1 1 d . . . H58 H -0.0464 0.2680 0.1807 0.039 Uiso 1 1 calc R . . C33 C 0.0813(2) 0.17898(13) 0.10249(15) 0.0366(9) Uani 1 1 d . . . H33 H 0.0413 0.1656 0.0687 0.044 Uiso 1 1 calc R . . N6 N 0.36245(18) 0.28778(9) 0.14658(11) 0.0247(6) Uani 1 1 d . . . C67 C 0.4577(2) 0.20379(12) 0.11255(14) 0.0291(8) Uani 1 1 d . . . H67 H 0.4906 0.1751 0.1004 0.035 Uiso 1 1 calc R . . C35 C 0.1996(2) 0.16612(12) 0.18584(14) 0.0281(7) Uani 1 1 d . . . H35 H 0.2438 0.1435 0.2090 0.034 Uiso 1 1 calc R . . C22 C 0.6661(2) 0.22642(11) 0.36900(13) 0.0256(7) Uani 1 1 d . . . H22 H 0.7045 0.2088 0.4007 0.031 Uiso 1 1 calc R . . C14 C 0.2788(2) 0.28012(12) 0.35122(13) 0.0239(7) Uani 1 1 d . . . C30 C 0.1923(2) 0.21854(11) 0.20369(13) 0.0232(7) Uani 1 1 d . . . C42 C 0.6612(2) 0.44411(12) 0.20762(15) 0.0320(8) Uani 1 1 d . . . H42 H 0.7010 0.4736 0.2073 0.038 Uiso 1 1 calc R . . C32 C 0.0752(2) 0.23161(13) 0.11791(14) 0.0313(8) Uani 1 1 d . . . H32 H 0.0318 0.2540 0.0937 0.038 Uiso 1 1 calc R . . C6 C 0.4010(2) 0.60254(12) 0.29451(13) 0.0263(7) Uani 1 1 d . . . H6A H 0.4281 0.5756 0.3235 0.032 Uiso 1 1 calc R . . H6B H 0.3880 0.6347 0.3152 0.032 Uiso 1 1 calc R . . C25 C 0.2581(2) 0.36514(12) 0.40566(13) 0.0252(7) Uani 1 1 d . . . C49 C 0.2891(2) 0.45671(13) 0.37299(13) 0.0259(7) Uani 1 1 d . . . C24 C 0.2394(2) 0.31088(13) 0.39357(13) 0.0279(7) Uani 1 1 d . . . C47 C 0.5436(3) 0.37353(16) 0.48777(18) 0.0496(11) Uani 1 1 d . . . H47 H 0.5642 0.3688 0.5282 0.059 Uiso 1 1 calc R . . C63 C 0.1536(3) 0.38589(13) 0.05117(14) 0.0343(8) Uani 1 1 d . . . H63 H 0.2054 0.3968 0.0361 0.041 Uiso 1 1 calc R . . C1 C 0.1124(2) 0.49054(14) 0.17302(14) 0.0309(8) Uani 1 1 d . . . O7 O 0.09630(17) 0.44982(10) 0.19928(10) 0.0398(6) Uani 1 1 d . . . C59 C 0.0949(2) 0.34380(12) 0.12317(13) 0.0254(7) Uani 1 1 d . . . C21 C 0.7048(2) 0.25233(12) 0.32866(13) 0.0262(7) Uani 1 1 d . . . H21 H 0.7703 0.2523 0.3320 0.031 Uiso 1 1 calc R . . C52 C 0.2090(3) 0.55526(14) 0.36229(15) 0.0366(8) Uani 1 1 d . . . H52 H 0.1789 0.5887 0.3585 0.044 Uiso 1 1 calc R . . C18 C 0.5112(2) 0.25140(10) 0.31653(12) 0.0193(6) Uani 1 1 d . . . C45 C 0.5734(2) 0.37677(12) 0.39383(16) 0.0309(8) Uani 1 1 d . . . H45 H 0.6163 0.3744 0.3692 0.037 Uiso 1 1 calc R . . C5 C 0.2507(2) 0.62414(12) 0.23717(15) 0.0333(8) Uani 1 1 d . . . H5A H 0.2376 0.6452 0.2692 0.050 Uiso 1 1 calc R . . H5B H 0.1929 0.6083 0.2157 0.050 Uiso 1 1 calc R . . H5C H 0.2772 0.6469 0.2114 0.050 Uiso 1 1 calc R . . C40 C 0.6100(2) 0.35697(12) 0.17608(14) 0.0274(7) Uani 1 1 d . . . H40 H 0.6126 0.3267 0.1528 0.033 Uiso 1 1 calc R . . C8 C 0.5408(2) 0.57725(13) 0.18668(15) 0.0329(8) Uani 1 1 d . . . H8A H 0.5218 0.6087 0.1629 0.049 Uiso 1 1 calc R . . H8B H 0.5409 0.5464 0.1617 0.049 Uiso 1 1 calc R . . H8C H 0.6035 0.5827 0.2101 0.049 Uiso 1 1 calc R . . C41 C 0.6671(2) 0.40055(13) 0.17345(16) 0.0341(8) Uani 1 1 d . . . H41 H 0.7096 0.4003 0.1484 0.041 Uiso 1 1 calc R . . C54 C 0.0515(2) 0.32073(12) 0.21941(14) 0.0253(7) Uani 1 1 d . . . C28 C 0.1388(3) 0.30994(16) 0.46243(17) 0.0481(11) Uani 1 1 d . . . H28 H 0.0981 0.2911 0.4814 0.058 Uiso 1 1 calc R . . C48 C 0.4516(3) 0.38590(15) 0.46463(15) 0.0406(9) Uani 1 1 d . . . H48 H 0.4085 0.3901 0.4889 0.049 Uiso 1 1 calc R . . C26 C 0.2168(2) 0.38926(13) 0.44657(14) 0.0308(8) Uani 1 1 d . . . H26 H 0.2289 0.4256 0.4551 0.037 Uiso 1 1 calc R . . C65 C 0.3215(2) 0.25579(12) 0.10326(13) 0.0292(8) Uani 1 1 d . . . H65 H 0.2595 0.2631 0.0839 0.035 Uiso 1 1 calc R . . C60 C 0.0047(2) 0.35496(13) 0.09497(15) 0.0359(9) Uani 1 1 d . . . H60 H -0.0464 0.3443 0.1109 0.043 Uiso 1 1 calc R . . C55 C 0.0201(3) 0.36187(14) 0.29959(16) 0.0395(9) Uani 1 1 d . . . H55 H 0.0385 0.3856 0.3310 0.047 Uiso 1 1 calc R . . C51 C 0.2861(3) 0.54585(14) 0.40517(15) 0.0414(9) Uani 1 1 d . . . H51 H 0.3116 0.5734 0.4309 0.050 Uiso 1 1 calc R . . C53 C 0.1767(2) 0.51415(14) 0.32482(16) 0.0351(8) Uani 1 1 d . . . H53 H 0.1244 0.5205 0.2944 0.042 Uiso 1 1 calc R . . N4 N 0.07564(18) 0.35572(10) 0.26246(12) 0.0274(6) Uani 1 1 d . . . C39 C 0.5498(2) 0.35889(11) 0.21328(13) 0.0210(7) Uani 1 1 d . . . C50 C 0.3264(3) 0.49614(13) 0.41071(14) 0.0335(8) Uani 1 1 d . . . H50 H 0.3794 0.4893 0.4404 0.040 Uiso 1 1 calc R . . C57 C -0.0888(3) 0.29992(15) 0.24913(18) 0.0469(10) Uani 1 1 d . . . H57 H -0.1458 0.2811 0.2441 0.056 Uiso 1 1 calc R . . C29 C 0.1781(3) 0.28510(15) 0.42193(15) 0.0402(9) Uani 1 1 d . . . H29 H 0.1631 0.2491 0.4129 0.048 Uiso 1 1 calc R . . C61 C -0.0096(3) 0.38222(15) 0.04274(16) 0.0432(10) Uani 1 1 d . . . H61 H -0.0708 0.3901 0.0224 0.052 Uiso 1 1 calc R . . C46 C 0.6044(3) 0.36821(14) 0.45191(18) 0.0478(11) Uani 1 1 d . . . H46 H 0.6673 0.3587 0.4669 0.057 Uiso 1 1 calc R . . C3 C 0.4184(2) 0.43221(11) 0.10903(13) 0.0231(7) Uani 1 1 d . . . C4 C 0.4671(2) 0.43504(13) 0.06019(14) 0.0319(8) Uani 1 1 d . . . H4A H 0.4999 0.4017 0.0576 0.048 Uiso 1 1 calc R . . H4B H 0.5119 0.4642 0.0667 0.048 Uiso 1 1 calc R . . H4C H 0.4216 0.4410 0.0241 0.048 Uiso 1 1 calc R . . C37 C 0.3213(2) 0.39855(12) 0.37468(13) 0.0248(7) Uani 1 1 d . . . O19 O 0.55817(17) 0.50885(9) 0.37624(11) 0.0396(6) Uani 1 1 d . . . O20 O 0.66228(19) 0.55521(10) 0.32582(11) 0.0450(7) Uani 1 1 d . . . O18 O 0.6412(2) 0.58638(9) 0.41930(12) 0.0500(7) Uani 1 1 d . . . O15 O 0.73263(17) 0.24175(10) 0.16872(10) 0.0402(6) Uani 1 1 d . . . O17 O 0.68249(19) 0.17313(9) 0.09879(11) 0.0499(7) Uani 1 1 d . . . O16 O 0.8426(2) 0.20281(11) 0.11806(13) 0.0560(8) Uani 1 1 d . . . C9 C 0.3389(3) 0.58558(14) 0.02610(14) 0.0415(10) Uani 1 1 d . . . F2 F 0.36939(18) 0.63462(8) 0.03600(9) 0.0530(6) Uani 1 1 d . . . F3 F 0.41327(19) 0.55420(9) 0.03389(11) 0.0596(7) Uani 1 1 d . . . F1 F 0.2966(2) 0.58259(10) -0.02889(9) 0.0726(8) Uani 1 1 d . . . C11 C 0.7330(3) 0.50071(13) 0.41549(18) 0.0405(9) Uani 1 1 d . . . F8 F 0.71956(16) 0.48288(9) 0.46579(10) 0.0542(6) Uani 1 1 d . . . F9 F 0.74074(16) 0.45847(8) 0.38291(11) 0.0540(6) Uani 1 1 d . . . F7 F 0.81342(15) 0.52629(9) 0.42506(12) 0.0671(8) Uani 1 1 d . . . C10 C 0.7167(4) 0.26498(16) 0.06268(17) 0.0509(11) Uani 1 1 d . . . F5 F 0.6292(2) 0.28195(10) 0.05868(11) 0.0703(8) Uani 1 1 d . . . F4 F 0.7716(2) 0.30716(10) 0.07451(13) 0.0828(9) Uani 1 1 d . . . F6 F 0.7222(3) 0.24759(12) 0.01186(11) 0.1051(13) Uani 1 1 d . . . C2 C 0.0392(3) 0.51102(16) 0.12452(18) 0.0486(10) Uani 1 1 d . . . H2A H 0.0194 0.5462 0.1344 0.073 Uiso 1 1 calc R . . H2B H -0.0141 0.4869 0.1178 0.073 Uiso 1 1 calc R . . H2C H 0.0644 0.5134 0.0895 0.073 Uiso 1 1 calc R . . C27 C 0.1589(3) 0.36218(15) 0.47532(16) 0.0436(10) Uani 1 1 d . . . H27 H 0.1330 0.3796 0.5038 0.052 Uiso 1 1 calc R . . C56 C -0.0637(3) 0.33504(17) 0.29420(19) 0.0528(11) Uani 1 1 d . . . H56 H -0.1026 0.3407 0.3209 0.063 Uiso 1 1 calc R . . C69 C 0.3872(4) 0.31242(17) 0.97905(19) 0.0661(14) Uani 1 1 d . . . H69A H 0.3925 0.3304 1.0162 0.099 Uiso 1 1 calc R . . H69B H 0.4491 0.3021 0.9740 0.099 Uiso 1 1 calc R . . H69C H 0.3484 0.2808 0.9782 0.099 Uiso 1 1 calc R . . C70 C 0.3460(9) 0.3471(2) 0.9338(3) 0.199(6) Uani 1 1 d . . . H70A H 0.3965 0.3581 0.9147 0.239 Uiso 1 1 calc R . . H70B H 0.3030 0.3252 0.9055 0.239 Uiso 1 1 calc R . . O21 O 0.3023(2) 0.38824(16) 0.94045(14) 0.0785(11) Uani 1 1 d . . . C71 C 0.2566(7) 0.4216(3) 0.8982(3) 0.156(4) Uani 1 1 d . . . H71A H 0.2989 0.4275 0.8715 0.188 Uiso 1 1 calc R . . H71B H 0.2028 0.4015 0.8763 0.188 Uiso 1 1 calc R . . C72 C 0.2254(5) 0.4676(3) 0.9086(3) 0.135(3) Uani 1 1 d . . . H72A H 0.1840 0.4810 0.8737 0.202 Uiso 1 1 calc R . . H72B H 0.2776 0.4920 0.9204 0.202 Uiso 1 1 calc R . . H72C H 0.1911 0.4646 0.9396 0.202 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Y1 0.02240(16) 0.01702(14) 0.01472(15) 0.00045(11) -0.00062(12) -0.00099(11) Mn1 0.0154(2) 0.0157(2) 0.0193(2) 0.00177(17) -0.00144(18) -0.00153(16) Mn3 0.0167(2) 0.0221(2) 0.0199(2) 0.00454(18) -0.00116(19) -0.00030(18) Mn2 0.0200(3) 0.0296(3) 0.0168(2) -0.00418(18) -0.00009(19) -0.00805(19) S3 0.0340(5) 0.0250(4) 0.0332(5) -0.0033(3) -0.0112(4) -0.0015(3) S1 0.0345(5) 0.0370(5) 0.0213(4) 0.0004(3) -0.0022(4) 0.0051(4) S2 0.0342(5) 0.0333(4) 0.0305(5) -0.0014(4) 0.0001(4) -0.0120(4) O5 0.0145(11) 0.0187(10) 0.0239(11) 0.0031(8) -0.0023(9) -0.0013(8) O11 0.0224(12) 0.0211(10) 0.0239(11) -0.0007(8) 0.0025(9) -0.0043(8) C36 0.0199(16) 0.0198(14) 0.0170(15) 0.0017(11) -0.0018(12) -0.0011(12) O3 0.0234(12) 0.0360(12) 0.0126(11) 0.0022(9) 0.0020(9) 0.0052(9) O10 0.0267(12) 0.0202(10) 0.0238(11) -0.0022(8) 0.0001(10) 0.0008(9) O4 0.0144(11) 0.0237(10) 0.0180(10) -0.0012(8) -0.0041(8) -0.0055(8) C38 0.0174(16) 0.0224(15) 0.0225(16) -0.0056(12) -0.0047(13) -0.0026(12) O8 0.0238(12) 0.0212(10) 0.0214(11) 0.0004(8) 0.0032(9) -0.0001(9) O12 0.0289(13) 0.0305(12) 0.0186(11) 0.0071(9) 0.0017(10) 0.0044(9) C17 0.0225(17) 0.0125(13) 0.0209(15) 0.0023(11) 0.0011(13) -0.0017(11) O1 0.0215(11) 0.0184(10) 0.0177(10) -0.0031(8) 0.0030(9) -0.0022(8) C12 0.0289(18) 0.0143(13) 0.0190(15) 0.0055(11) -0.0006(13) -0.0019(12) O2 0.0210(11) 0.0180(10) 0.0172(11) 0.0017(8) 0.0018(9) -0.0026(8) C13 0.0268(18) 0.0228(15) 0.0152(15) 0.0032(12) -0.0009(13) -0.0103(12) C66 0.038(2) 0.0294(17) 0.0227(17) -0.0028(13) -0.0071(15) -0.0113(15) N3 0.0203(15) 0.0418(16) 0.0236(15) 0.0042(12) 0.0020(12) -0.0030(12) C31 0.0185(17) 0.0259(16) 0.0246(17) -0.0052(13) 0.0008(13) -0.0061(12) N2 0.0218(15) 0.0215(13) 0.0340(16) 0.0103(11) 0.0009(12) -0.0014(11) O6 0.0220(13) 0.0327(12) 0.0268(12) -0.0056(9) 0.0003(10) -0.0011(9) C64 0.0242(17) 0.0199(14) 0.0174(15) 0.0041(11) -0.0020(13) -0.0048(12) C19 0.0186(16) 0.0152(13) 0.0209(15) 0.0000(11) -0.0037(13) -0.0003(11) N5 0.0262(15) 0.0262(13) 0.0167(13) -0.0006(10) -0.0040(11) 0.0019(11) O13 0.0484(18) 0.076(2) 0.0364(16) 0.0072(14) -0.0108(13) 0.0306(15) C15 0.0187(16) 0.0274(16) 0.0202(16) 0.0019(12) 0.0014(13) -0.0092(12) C23 0.0271(18) 0.0240(15) 0.0152(15) 0.0019(12) -0.0011(13) -0.0006(13) C34 0.039(2) 0.0267(17) 0.038(2) -0.0123(15) -0.0015(17) -0.0027(15) N1 0.0247(15) 0.0195(12) 0.0192(13) 0.0028(10) -0.0063(11) -0.0048(10) C68 0.0293(19) 0.0209(15) 0.0240(17) 0.0023(12) -0.0011(14) -0.0054(13) C7 0.0316(19) 0.0184(15) 0.0343(19) -0.0035(13) 0.0012(15) -0.0038(13) C43 0.0308(19) 0.0221(15) 0.0251(17) 0.0024(13) -0.0045(15) -0.0053(13) C62 0.050(3) 0.050(2) 0.0242(19) 0.0057(16) -0.0128(18) 0.0100(19) C16 0.0232(17) 0.0154(14) 0.0200(16) 0.0008(11) -0.0021(13) -0.0049(11) O14 0.0605(19) 0.0518(16) 0.0405(16) -0.0098(13) 0.0120(14) -0.0142(14) O9 0.0283(13) 0.0260(12) 0.0384(14) -0.0084(10) 0.0093(11) -0.0028(9) C44 0.0231(18) 0.0305(17) 0.0264(18) 0.0083(13) -0.0014(14) -0.0091(13) C20 0.0218(17) 0.0221(15) 0.0232(16) 0.0003(12) -0.0001(13) -0.0009(12) C58 0.0235(19) 0.0360(19) 0.037(2) -0.0087(15) 0.0020(16) -0.0083(14) C33 0.036(2) 0.0373(19) 0.0299(19) -0.0145(15) -0.0075(16) -0.0055(16) N6 0.0274(15) 0.0230(13) 0.0192(14) 0.0041(10) -0.0049(12) -0.0064(11) C67 0.042(2) 0.0199(15) 0.0239(17) 0.0001(12) 0.0025(15) -0.0030(14) C35 0.0250(18) 0.0236(16) 0.0328(19) -0.0051(13) -0.0008(15) -0.0003(13) C22 0.0269(18) 0.0233(15) 0.0218(16) 0.0020(12) -0.0055(14) 0.0040(13) C14 0.0253(18) 0.0299(16) 0.0166(15) -0.0011(12) 0.0045(13) -0.0110(13) C30 0.0211(17) 0.0241(15) 0.0229(16) -0.0026(12) 0.0017(13) -0.0052(12) C42 0.030(2) 0.0267(17) 0.036(2) 0.0050(14) 0.0007(16) -0.0095(14) C32 0.0252(19) 0.0328(17) 0.0304(18) -0.0052(14) -0.0066(15) -0.0027(14) C6 0.0295(19) 0.0226(15) 0.0225(17) -0.0044(12) -0.0046(14) -0.0010(13) C25 0.0188(17) 0.0387(18) 0.0159(15) -0.0003(13) -0.0013(13) -0.0103(13) C49 0.0239(18) 0.0369(18) 0.0173(16) 0.0040(13) 0.0056(13) -0.0057(14) C24 0.0225(18) 0.0453(19) 0.0155(16) -0.0019(14) 0.0033(13) -0.0138(14) C47 0.034(2) 0.065(3) 0.039(2) 0.0226(19) -0.0147(19) -0.0231(19) C63 0.036(2) 0.0396(19) 0.0234(18) 0.0018(14) -0.0038(15) 0.0038(16) C1 0.0268(19) 0.044(2) 0.0222(17) -0.0087(15) 0.0053(15) -0.0084(15) O7 0.0360(15) 0.0511(15) 0.0311(14) -0.0050(12) 0.0049(11) -0.0200(12) C59 0.0243(18) 0.0239(15) 0.0230(17) -0.0101(12) -0.0062(14) 0.0018(13) C21 0.0178(17) 0.0264(16) 0.0303(18) 0.0011(13) -0.0038(14) 0.0020(12) C52 0.044(2) 0.038(2) 0.0285(19) 0.0038(15) 0.0096(17) -0.0011(16) C18 0.0209(16) 0.0151(13) 0.0181(15) -0.0016(11) -0.0048(13) 0.0008(11) C45 0.0177(17) 0.0212(16) 0.051(2) 0.0056(14) 0.0012(16) -0.0019(12) C5 0.033(2) 0.0276(17) 0.036(2) 0.0025(14) 0.0005(16) 0.0087(14) C40 0.0248(18) 0.0247(16) 0.0295(18) 0.0050(13) -0.0018(15) 0.0028(13) C8 0.037(2) 0.0310(17) 0.0314(19) 0.0041(14) 0.0088(16) -0.0041(15) C41 0.0265(19) 0.0360(19) 0.041(2) 0.0085(16) 0.0090(16) -0.0023(15) C54 0.0190(17) 0.0263(16) 0.0294(18) -0.0018(13) 0.0020(14) -0.0011(12) C28 0.054(3) 0.055(2) 0.045(2) -0.0171(19) 0.033(2) -0.030(2) C48 0.029(2) 0.059(2) 0.029(2) 0.0153(17) -0.0045(16) -0.0205(17) C26 0.033(2) 0.0371(18) 0.0239(18) -0.0056(14) 0.0098(15) -0.0139(15) C65 0.032(2) 0.0274(17) 0.0234(17) 0.0049(13) -0.0051(15) -0.0093(14) C60 0.027(2) 0.0392(19) 0.034(2) -0.0096(15) -0.0086(16) 0.0031(15) C55 0.034(2) 0.047(2) 0.041(2) -0.0188(17) 0.0135(18) -0.0127(17) C51 0.059(3) 0.036(2) 0.028(2) 0.0014(15) 0.0074(19) -0.0131(18) C53 0.0255(19) 0.045(2) 0.034(2) 0.0107(16) 0.0050(16) 0.0025(15) N4 0.0218(15) 0.0303(14) 0.0292(15) -0.0097(11) 0.0036(12) -0.0073(11) C39 0.0188(16) 0.0206(14) 0.0189(15) 0.0037(12) -0.0064(13) 0.0001(12) C50 0.036(2) 0.044(2) 0.0204(17) -0.0004(14) 0.0051(15) -0.0109(16) C57 0.033(2) 0.048(2) 0.062(3) -0.018(2) 0.014(2) -0.0188(17) C29 0.040(2) 0.049(2) 0.035(2) -0.0143(17) 0.0146(18) -0.0258(17) C61 0.034(2) 0.050(2) 0.034(2) -0.0033(17) -0.0189(18) 0.0114(18) C46 0.029(2) 0.042(2) 0.060(3) 0.0264(19) -0.018(2) -0.0122(16) C3 0.0208(17) 0.0224(15) 0.0252(17) 0.0012(12) 0.0026(13) 0.0045(12) C4 0.037(2) 0.0325(18) 0.0276(18) -0.0031(14) 0.0096(16) 0.0004(15) C37 0.0222(17) 0.0387(18) 0.0126(15) 0.0044(13) 0.0016(13) -0.0056(13) O19 0.0312(14) 0.0405(14) 0.0397(15) -0.0035(11) -0.0094(12) -0.0088(11) O20 0.0551(18) 0.0424(15) 0.0321(14) 0.0067(11) -0.0030(13) -0.0085(12) O18 0.0609(19) 0.0317(13) 0.0491(17) -0.0134(12) -0.0070(14) 0.0010(12) O15 0.0369(15) 0.0528(15) 0.0272(13) -0.0046(11) -0.0016(11) -0.0011(12) O17 0.0556(18) 0.0373(14) 0.0462(16) 0.0058(12) -0.0130(14) -0.0204(12) O16 0.0434(18) 0.0566(18) 0.071(2) -0.0197(15) 0.0182(15) -0.0048(14) C9 0.073(3) 0.0316(19) 0.0177(18) 0.0031(14) 0.0043(18) 0.0053(18) F2 0.0900(19) 0.0337(12) 0.0388(13) 0.0048(9) 0.0218(13) -0.0094(11) F3 0.0787(19) 0.0521(14) 0.0609(16) 0.0158(12) 0.0441(14) 0.0157(13) F1 0.124(3) 0.0736(17) 0.0182(12) 0.0009(11) 0.0101(14) -0.0132(16) C11 0.031(2) 0.0306(19) 0.053(3) 0.0097(17) -0.0063(18) -0.0050(15) F8 0.0538(15) 0.0523(13) 0.0466(14) 0.0199(11) -0.0118(12) -0.0065(11) F9 0.0488(15) 0.0341(12) 0.0798(18) 0.0041(11) 0.0156(13) 0.0074(10) F7 0.0354(13) 0.0541(14) 0.096(2) 0.0338(13) -0.0214(13) -0.0166(11) C10 0.078(4) 0.045(2) 0.033(2) 0.0038(18) 0.018(2) -0.022(2) F5 0.080(2) 0.0687(17) 0.0490(15) 0.0257(13) -0.0154(14) -0.0066(15) F4 0.105(2) 0.0473(15) 0.097(2) 0.0177(14) 0.0228(18) -0.0361(15) F6 0.201(4) 0.087(2) 0.0353(16) 0.0055(14) 0.041(2) -0.022(2) C2 0.023(2) 0.064(3) 0.053(3) -0.007(2) -0.0054(18) 0.0011(18) C27 0.048(3) 0.055(2) 0.033(2) -0.0148(18) 0.0208(19) -0.0194(19) C56 0.043(3) 0.062(3) 0.060(3) -0.024(2) 0.027(2) -0.021(2) C69 0.104(4) 0.045(2) 0.054(3) -0.019(2) 0.027(3) -0.005(2) C70 0.502(18) 0.055(4) 0.055(4) 0.003(3) 0.091(7) 0.099(7) O21 0.077(3) 0.104(3) 0.053(2) -0.020(2) 0.0130(19) 0.023(2) C71 0.302(12) 0.127(6) 0.046(4) 0.019(4) 0.050(6) 0.102(7) C72 0.154(7) 0.170(7) 0.064(4) -0.024(4) -0.014(4) 0.097(6) _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 Y1 O6 2.212(2) . ? Y1 O1 2.2320(19) . ? Y1 O8 2.256(2) . ? Y1 O2 2.2692(19) . ? Y1 O12 2.348(2) . ? Y1 O10 2.405(2) . ? Y1 O11 2.476(2) . ? Y1 Mn1 3.3012(5) . ? Mn1 O5 1.8770(19) . ? Mn1 O2 1.8892(19) . ? Mn1 O3 2.021(2) . ? Mn1 N1 2.122(3) . ? Mn1 O1 2.150(2) . ? Mn1 N2 2.197(3) . ? Mn1 Mn3 3.0493(7) . ? Mn1 Mn2 3.2111(7) . ? Mn3 O1 1.8950(19) . ? Mn3 O4 1.957(2) . ? Mn3 O9 1.974(2) . ? Mn3 N6 2.126(3) . ? Mn3 N5 2.240(3) . ? Mn3 O5 2.2652(19) . ? Mn3 Mn2 3.1223(7) . ? Mn2 O3 2.077(2) . ? Mn2 O7 2.119(3) . ? Mn2 O1 2.177(2) . ? Mn2 O4 2.179(2) . ? Mn2 N4 2.212(3) . ? Mn2 N3 2.248(3) . ? S3 O18 1.424(3) . ? S3 O20 1.443(3) . ? S3 O19 1.451(2) . ? S3 C11 1.819(4) . ? S1 O13 1.421(3) . ? S1 O14 1.428(3) . ? S1 O12 1.452(2) . ? S1 C9 1.820(4) . ? S2 O17 1.433(2) . ? S2 O16 1.433(3) . ? S2 O15 1.436(3) . ? S2 C10 1.813(4) . ? O5 C36 1.414(4) . ? O11 C8 1.439(4) . ? O11 C7 1.444(4) . ? C36 C39 1.544(4) . ? C36 C64 1.545(4) . ? C36 C19 1.563(4) . ? O3 C37 1.392(4) . ? O10 C6 1.435(4) . ? O10 C5 1.444(4) . ? O4 C38 1.418(3) . ? C38 C59 1.539(4) . ? C38 C54 1.555(4) . ? C38 C31 1.559(4) . ? O8 C3 1.268(3) . ? C17 C16 1.386(4) . ? C17 C12 1.387(4) . ? C17 H17 0.9500 . ? C12 C13 1.398(4) . ? C12 C18 1.480(4) . ? C13 C14 1.377(4) . ? C13 H13 0.9500 . ? C66 C65 1.367(5) . ? C66 C67 1.383(5) . ? C66 H66 0.9500 . ? N3 C53 1.337(4) . ? N3 C49 1.359(4) . ? C31 C32 1.391(4) . ? C31 C30 1.403(4) . ? N2 C44 1.342(4) . ? N2 C45 1.347(4) . ? O6 C1 1.267(4) . ? C64 N6 1.354(4) . ? C64 C68 1.374(4) . ? C19 C20 1.392(4) . ? C19 C18 1.407(4) . ? N5 C59 1.341(4) . ? N5 C63 1.349(4) . ? C15 C16 1.389(4) . ? C15 C14 1.396(4) . ? C15 H15 0.9500 . ? C23 C22 1.388(4) . ? C23 C18 1.398(4) . ? C23 H23 0.9500 . ? C34 C33 1.372(5) . ? C34 C35 1.375(4) . ? C34 H34 0.9500 . ? N1 C39 1.346(4) . ? N1 C43 1.354(4) . ? C68 C67 1.389(4) . ? C68 H68 0.9500 . ? C7 C6 1.500(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C43 C42 1.368(5) . ? C43 H43 0.9500 . ? C62 C61 1.361(6) . ? C62 C63 1.379(5) . ? C62 H62 0.9500 . ? C16 C30 1.487(4) . ? O9 C3 1.273(4) . ? C44 C48 1.374(5) . ? C44 C37 1.543(4) . ? C20 C21 1.392(4) . ? C20 H20 0.9500 . ? C58 C57 1.374(5) . ? C58 C54 1.382(4) . ? C58 H58 0.9500 . ? C33 C32 1.388(4) . ? C33 H33 0.9500 . ? N6 C65 1.345(4) . ? C67 H67 0.9500 . ? C35 C30 1.402(4) . ? C35 H35 0.9500 . ? C22 C21 1.379(4) . ? C22 H22 0.9500 . ? C14 C24 1.482(4) . ? C42 C41 1.381(5) . ? C42 H42 0.9500 . ? C32 H32 0.9500 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C25 C26 1.390(5) . ? C25 C24 1.416(4) . ? C25 C37 1.553(4) . ? C49 C50 1.374(4) . ? C49 C37 1.543(4) . ? C24 C29 1.396(5) . ? C47 C46 1.366(6) . ? C47 C48 1.386(5) . ? C47 H47 0.9500 . ? C63 H63 0.9500 . ? C1 O7 1.252(4) . ? C1 C2 1.493(5) . ? C59 C60 1.383(5) . ? C21 H21 0.9500 . ? C52 C51 1.376(5) . ? C52 C53 1.385(5) . ? C52 H52 0.9500 . ? C45 C46 1.374(5) . ? C45 H45 0.9500 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C40 C39 1.378(4) . ? C40 C41 1.395(4) . ? C40 H40 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C41 H41 0.9500 . ? C54 N4 1.341(4) . ? C28 C29 1.374(5) . ? C28 C27 1.373(5) . ? C28 H28 0.9500 . ? C48 H48 0.9500 . ? C26 C27 1.381(5) . ? C26 H26 0.9500 . ? C65 H65 0.9500 . ? C60 C61 1.394(5) . ? C60 H60 0.9500 . ? C55 N4 1.331(4) . ? C55 C56 1.390(5) . ? C55 H55 0.9500 . ? C51 C50 1.384(5) . ? C51 H51 0.9500 . ? C53 H53 0.9500 . ? C50 H50 0.9500 . ? C57 C56 1.379(5) . ? C57 H57 0.9500 . ? C29 H29 0.9500 . ? C61 H61 0.9500 . ? C46 H46 0.9500 . ? C3 C4 1.487(5) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C9 F2 1.322(4) . ? C9 F1 1.323(4) . ? C9 F3 1.333(4) . ? C11 F7 1.326(4) . ? C11 F8 1.329(5) . ? C11 F9 1.337(4) . ? C10 F6 1.302(5) . ? C10 F4 1.331(4) . ? C10 F5 1.343(5) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C27 H27 0.9500 . ? C56 H56 0.9500 . ? C69 C70 1.418(8) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 O21 1.251(7) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? O21 C71 1.371(7) . ? C71 C72 1.293(8) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O6 Y1 O1 80.96(8) . . ? O6 Y1 O8 126.26(8) . . ? O1 Y1 O8 80.01(7) . . ? O6 Y1 O2 120.72(8) . . ? O1 Y1 O2 71.06(7) . . ? O8 Y1 O2 99.29(7) . . ? O6 Y1 O12 80.31(8) . . ? O1 Y1 O12 136.94(7) . . ? O8 Y1 O12 80.53(7) . . ? O2 Y1 O12 150.28(7) . . ? O6 Y1 O10 76.19(7) . . ? O1 Y1 O10 129.99(7) . . ? O8 Y1 O10 147.91(7) . . ? O2 Y1 O10 83.50(7) . . ? O12 Y1 O10 81.73(7) . . ? O6 Y1 O11 136.63(7) . . ? O1 Y1 O11 141.02(7) . . ? O8 Y1 O11 81.97(7) . . ? O2 Y1 O11 78.18(7) . . ? O12 Y1 O11 72.34(7) . . ? O10 Y1 O11 67.21(7) . . ? O6 Y1 Mn1 113.13(6) . . ? O1 Y1 Mn1 40.19(5) . . ? O8 Y1 Mn1 80.40(5) . . ? O2 Y1 Mn1 33.61(5) . . ? O12 Y1 Mn1 160.81(5) . . ? O10 Y1 Mn1 114.02(5) . . ? O11 Y1 Mn1 102.75(5) . . ? O5 Mn1 O2 160.46(9) . . ? O5 Mn1 O3 90.37(9) . . ? O2 Mn1 O3 100.85(9) . . ? O5 Mn1 N1 78.35(9) . . ? O2 Mn1 N1 92.69(9) . . ? O3 Mn1 N1 165.26(9) . . ? O5 Mn1 O1 85.56(8) . . ? O2 Mn1 O1 80.45(8) . . ? O3 Mn1 O1 81.32(8) . . ? N1 Mn1 O1 106.92(9) . . ? O5 Mn1 N2 105.60(9) . . ? O2 Mn1 N2 92.89(9) . . ? O3 Mn1 N2 74.40(9) . . ? N1 Mn1 N2 99.30(10) . . ? O1 Mn1 N2 153.16(9) . . ? O5 Mn1 Mn3 47.79(6) . . ? O2 Mn1 Mn3 116.20(6) . . ? O3 Mn1 Mn3 87.42(6) . . ? N1 Mn1 Mn3 91.85(7) . . ? O1 Mn1 Mn3 38.02(5) . . ? N2 Mn1 Mn3 148.36(7) . . ? O5 Mn1 Mn2 90.02(6) . . ? O2 Mn1 Mn2 88.80(6) . . ? O3 Mn1 Mn2 39.04(6) . . ? N1 Mn1 Mn2 148.51(7) . . ? O1 Mn1 Mn2 42.42(5) . . ? N2 Mn1 Mn2 112.04(7) . . ? Mn3 Mn1 Mn2 59.766(15) . . ? O5 Mn1 Y1 120.22(6) . . ? O2 Mn1 Y1 41.67(6) . . ? O3 Mn1 Y1 103.74(6) . . ? N1 Mn1 Y1 90.24(6) . . ? O1 Mn1 Y1 42.06(5) . . ? N2 Mn1 Y1 134.18(7) . . ? Mn3 Mn1 Y1 74.728(15) . . ? Mn2 Mn1 Y1 70.371(13) . . ? O1 Mn3 O4 86.98(8) . . ? O1 Mn3 O9 93.49(9) . . ? O4 Mn3 O9 168.51(9) . . ? O1 Mn3 N6 151.67(9) . . ? O4 Mn3 N6 102.04(9) . . ? O9 Mn3 N6 82.89(9) . . ? O1 Mn3 N5 107.38(9) . . ? O4 Mn3 N5 75.34(9) . . ? O9 Mn3 N5 93.61(10) . . ? N6 Mn3 N5 100.90(9) . . ? O1 Mn3 O5 81.95(8) . . ? O4 Mn3 O5 88.02(8) . . ? O9 Mn3 O5 103.42(9) . . ? N6 Mn3 O5 71.72(8) . . ? N5 Mn3 O5 160.18(8) . . ? O1 Mn3 Mn1 44.33(6) . . ? O4 Mn3 Mn1 90.18(6) . . ? O9 Mn3 Mn1 98.18(7) . . ? N6 Mn3 Mn1 108.18(7) . . ? N5 Mn3 Mn1 149.69(7) . . ? O5 Mn3 Mn1 37.86(5) . . ? O1 Mn3 Mn2 43.39(6) . . ? O4 Mn3 Mn2 43.72(6) . . ? O9 Mn3 Mn2 134.84(6) . . ? N6 Mn3 Mn2 140.54(7) . . ? N5 Mn3 Mn2 89.38(7) . . ? O5 Mn3 Mn2 85.78(6) . . ? Mn1 Mn3 Mn2 62.691(17) . . ? O3 Mn2 O7 164.44(9) . . ? O3 Mn2 O1 79.43(8) . . ? O7 Mn2 O1 92.67(9) . . ? O3 Mn2 O4 88.61(8) . . ? O7 Mn2 O4 102.39(8) . . ? O1 Mn2 O4 74.99(7) . . ? O3 Mn2 N4 111.37(9) . . ? O7 Mn2 N4 82.67(10) . . ? O1 Mn2 N4 145.71(9) . . ? O4 Mn2 N4 72.94(9) . . ? O3 Mn2 N3 74.29(9) . . ? O7 Mn2 N3 95.30(10) . . ? O1 Mn2 N3 105.68(9) . . ? O4 Mn2 N3 162.27(9) . . ? N4 Mn2 N3 108.57(10) . . ? O3 Mn2 Mn3 84.54(6) . . ? O7 Mn2 Mn3 97.19(7) . . ? O1 Mn2 Mn3 36.72(5) . . ? O4 Mn2 Mn3 38.38(5) . . ? N4 Mn2 Mn3 109.94(7) . . ? N3 Mn2 Mn3 140.66(7) . . ? O3 Mn2 Mn1 37.80(6) . . ? O7 Mn2 Mn1 132.08(7) . . ? O1 Mn2 Mn1 41.77(5) . . ? O4 Mn2 Mn1 82.23(5) . . ? N4 Mn2 Mn1 141.54(7) . . ? N3 Mn2 Mn1 86.86(7) . . ? Mn3 Mn2 Mn1 57.543(15) . . ? O18 S3 O20 116.13(16) . . ? O18 S3 O19 114.56(17) . . ? O20 S3 O19 114.56(15) . . ? O18 S3 C11 103.87(17) . . ? O20 S3 C11 102.97(18) . . ? O19 S3 C11 102.17(15) . . ? O13 S1 O14 118.01(19) . . ? O13 S1 O12 113.57(15) . . ? O14 S1 O12 112.85(15) . . ? O13 S1 C9 103.79(18) . . ? O14 S1 C9 104.48(16) . . ? O12 S1 C9 101.77(16) . . ? O17 S2 O16 115.44(17) . . ? O17 S2 O15 113.96(17) . . ? O16 S2 O15 115.05(16) . . ? O17 S2 C10 103.57(17) . . ? O16 S2 C10 104.0(2) . . ? O15 S2 C10 102.51(18) . . ? C36 O5 Mn1 122.00(16) . . ? C36 O5 Mn3 111.49(16) . . ? Mn1 O5 Mn3 94.35(8) . . ? C8 O11 C7 110.6(2) . . ? C8 O11 Y1 124.90(18) . . ? C7 O11 Y1 117.66(18) . . ? O5 C36 C39 105.9(2) . . ? O5 C36 C64 106.8(2) . . ? C39 C36 C64 113.3(2) . . ? O5 C36 C19 111.8(2) . . ? C39 C36 C19 107.8(2) . . ? C64 C36 C19 111.2(2) . . ? C37 O3 Mn1 117.02(18) . . ? C37 O3 Mn2 117.49(18) . . ? Mn1 O3 Mn2 103.16(9) . . ? C6 O10 C5 113.1(2) . . ? C6 O10 Y1 112.05(17) . . ? C5 O10 Y1 122.43(18) . . ? C38 O4 Mn3 121.89(18) . . ? C38 O4 Mn2 113.98(17) . . ? Mn3 O4 Mn2 97.90(8) . . ? O4 C38 C59 106.1(2) . . ? O4 C38 C54 108.0(2) . . ? C59 C38 C54 111.9(2) . . ? O4 C38 C31 111.3(2) . . ? C59 C38 C31 110.3(2) . . ? C54 C38 C31 109.2(2) . . ? C3 O8 Y1 137.4(2) . . ? S1 O12 Y1 125.17(13) . . ? C16 C17 C12 121.5(3) . . ? C16 C17 H17 119.2 . . ? C12 C17 H17 119.2 . . ? Mn3 O1 Mn1 97.65(8) . . ? Mn3 O1 Mn2 99.89(8) . . ? Mn1 O1 Mn2 95.81(8) . . ? Mn3 O1 Y1 138.34(10) . . ? Mn1 O1 Y1 97.75(8) . . ? Mn2 O1 Y1 116.69(9) . . ? C17 C12 C13 118.4(3) . . ? C17 C12 C18 121.7(3) . . ? C13 C12 C18 119.6(3) . . ? Mn1 O2 Y1 104.72(8) . . ? C14 C13 C12 121.2(3) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C65 C66 C67 118.9(3) . . ? C65 C66 H66 120.6 . . ? C67 C66 H66 120.6 . . ? C53 N3 C49 118.2(3) . . ? C53 N3 Mn2 125.3(2) . . ? C49 N3 Mn2 114.0(2) . . ? C32 C31 C30 118.0(3) . . ? C32 C31 C38 118.6(3) . . ? C30 C31 C38 123.4(3) . . ? C44 N2 C45 118.6(3) . . ? C44 N2 Mn1 113.5(2) . . ? C45 N2 Mn1 127.9(2) . . ? C1 O6 Y1 145.3(2) . . ? N6 C64 C68 122.0(3) . . ? N6 C64 C36 115.7(3) . . ? C68 C64 C36 122.2(3) . . ? C20 C19 C18 118.7(3) . . ? C20 C19 C36 120.0(3) . . ? C18 C19 C36 121.2(3) . . ? C59 N5 C63 119.8(3) . . ? C59 N5 Mn3 113.14(19) . . ? C63 N5 Mn3 124.3(2) . . ? C16 C15 C14 120.9(3) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C22 C23 C18 122.1(3) . . ? C22 C23 H23 118.9 . . ? C18 C23 H23 118.9 . . ? C33 C34 C35 118.9(3) . . ? C33 C34 H34 120.6 . . ? C35 C34 H34 120.6 . . ? C39 N1 C43 118.6(3) . . ? C39 N1 Mn1 113.56(19) . . ? C43 N1 Mn1 126.5(2) . . ? C64 C68 C67 118.5(3) . . ? C64 C68 H68 120.7 . . ? C67 C68 H68 120.7 . . ? O11 C7 C6 106.7(2) . . ? O11 C7 H7A 110.4 . . ? C6 C7 H7A 110.4 . . ? O11 C7 H7B 110.4 . . ? C6 C7 H7B 110.4 . . ? H7A C7 H7B 108.6 . . ? N1 C43 C42 122.2(3) . . ? N1 C43 H43 118.9 . . ? C42 C43 H43 118.9 . . ? C61 C62 C63 119.8(3) . . ? C61 C62 H62 120.1 . . ? C63 C62 H62 120.1 . . ? C17 C16 C15 118.6(3) . . ? C17 C16 C30 118.9(3) . . ? C15 C16 C30 122.4(3) . . ? C3 O9 Mn3 138.0(2) . . ? N2 C44 C48 121.9(3) . . ? N2 C44 C37 114.5(3) . . ? C48 C44 C37 123.4(3) . . ? C21 C20 C19 121.9(3) . . ? C21 C20 H20 119.1 . . ? C19 C20 H20 119.1 . . ? C57 C58 C54 119.4(3) . . ? C57 C58 H58 120.3 . . ? C54 C58 H58 120.3 . . ? C34 C33 C32 119.9(3) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C65 N6 C64 118.6(3) . . ? C65 N6 Mn3 123.2(2) . . ? C64 N6 Mn3 117.76(19) . . ? C66 C67 C68 119.5(3) . . ? C66 C67 H67 120.3 . . ? C68 C67 H67 120.3 . . ? C34 C35 C30 122.4(3) . . ? C34 C35 H35 118.8 . . ? C30 C35 H35 118.8 . . ? C21 C22 C23 119.2(3) . . ? C21 C22 H22 120.4 . . ? C23 C22 H22 120.4 . . ? C13 C14 C15 119.0(3) . . ? C13 C14 C24 121.8(3) . . ? C15 C14 C24 119.2(3) . . ? C35 C30 C31 118.5(3) . . ? C35 C30 C16 117.5(3) . . ? C31 C30 C16 124.0(3) . . ? C43 C42 C41 119.1(3) . . ? C43 C42 H42 120.5 . . ? C41 C42 H42 120.5 . . ? C33 C32 C31 122.1(3) . . ? C33 C32 H32 119.0 . . ? C31 C32 H32 119.0 . . ? O10 C6 C7 110.1(3) . . ? O10 C6 H6A 109.6 . . ? C7 C6 H6A 109.6 . . ? O10 C6 H6B 109.6 . . ? C7 C6 H6B 109.6 . . ? H6A C6 H6B 108.2 . . ? C26 C25 C24 118.2(3) . . ? C26 C25 C37 119.1(3) . . ? C24 C25 C37 122.8(3) . . ? N3 C49 C50 121.2(3) . . ? N3 C49 C37 112.1(3) . . ? C50 C49 C37 126.6(3) . . ? C29 C24 C25 118.2(3) . . ? C29 C24 C14 117.9(3) . . ? C25 C24 C14 123.9(3) . . ? C46 C47 C48 119.4(4) . . ? C46 C47 H47 120.3 . . ? C48 C47 H47 120.3 . . ? N5 C63 C62 121.0(4) . . ? N5 C63 H63 119.5 . . ? C62 C63 H63 119.5 . . ? O7 C1 O6 123.0(3) . . ? O7 C1 C2 119.1(3) . . ? O6 C1 C2 117.9(3) . . ? C1 O7 Mn2 125.3(2) . . ? N5 C59 C60 121.3(3) . . ? N5 C59 C38 113.5(3) . . ? C60 C59 C38 125.2(3) . . ? C22 C21 C20 119.6(3) . . ? C22 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? C51 C52 C53 117.5(3) . . ? C51 C52 H52 121.2 . . ? C53 C52 H52 121.2 . . ? C23 C18 C19 118.5(3) . . ? C23 C18 C12 118.3(3) . . ? C19 C18 C12 123.1(2) . . ? N2 C45 C46 122.1(4) . . ? N2 C45 H45 118.9 . . ? C46 C45 H45 118.9 . . ? O10 C5 H5A 109.5 . . ? O10 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? O10 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C39 C40 C41 118.4(3) . . ? C39 C40 H40 120.8 . . ? C41 C40 H40 120.8 . . ? O11 C8 H8A 109.5 . . ? O11 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? O11 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C42 C41 C40 119.4(3) . . ? C42 C41 H41 120.3 . . ? C40 C41 H41 120.3 . . ? N4 C54 C58 121.7(3) . . ? N4 C54 C38 116.0(3) . . ? C58 C54 C38 122.2(3) . . ? C29 C28 C27 119.5(3) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C44 C48 C47 118.9(4) . . ? C44 C48 H48 120.6 . . ? C47 C48 H48 120.6 . . ? C27 C26 C25 122.3(3) . . ? C27 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? N6 C65 C66 122.4(3) . . ? N6 C65 H65 118.8 . . ? C66 C65 H65 118.8 . . ? C59 C60 C61 118.6(4) . . ? C59 C60 H60 120.7 . . ? C61 C60 H60 120.7 . . ? N4 C55 C56 122.7(3) . . ? N4 C55 H55 118.7 . . ? C56 C55 H55 118.7 . . ? C52 C51 C50 119.8(3) . . ? C52 C51 H51 120.1 . . ? C50 C51 H51 120.1 . . ? N3 C53 C52 123.5(3) . . ? N3 C53 H53 118.2 . . ? C52 C53 H53 118.2 . . ? C55 N4 C54 118.7(3) . . ? C55 N4 Mn2 125.6(2) . . ? C54 N4 Mn2 115.2(2) . . ? N1 C39 C40 122.2(3) . . ? N1 C39 C36 112.4(3) . . ? C40 C39 C36 125.3(3) . . ? C49 C50 C51 119.5(3) . . ? C49 C50 H50 120.2 . . ? C51 C50 H50 120.2 . . ? C58 C57 C56 119.2(3) . . ? C58 C57 H57 120.4 . . ? C56 C57 H57 120.4 . . ? C28 C29 C24 122.3(3) . . ? C28 C29 H29 118.9 . . ? C24 C29 H29 118.9 . . ? C62 C61 C60 119.5(3) . . ? C62 C61 H61 120.3 . . ? C60 C61 H61 120.3 . . ? C47 C46 C45 119.0(4) . . ? C47 C46 H46 120.5 . . ? C45 C46 H46 120.5 . . ? O8 C3 O9 124.3(3) . . ? O8 C3 C4 118.7(3) . . ? O9 C3 C4 117.0(3) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O3 C37 C44 107.5(3) . . ? O3 C37 C49 107.2(2) . . ? C44 C37 C49 112.3(3) . . ? O3 C37 C25 111.6(2) . . ? C44 C37 C25 109.7(2) . . ? C49 C37 C25 108.6(3) . . ? F2 C9 F1 107.5(3) . . ? F2 C9 F3 107.2(3) . . ? F1 C9 F3 107.7(3) . . ? F2 C9 S1 112.1(3) . . ? F1 C9 S1 111.0(3) . . ? F3 C9 S1 111.1(2) . . ? F7 C11 F8 108.0(3) . . ? F7 C11 F9 107.9(3) . . ? F8 C11 F9 107.2(3) . . ? F7 C11 S3 111.2(2) . . ? F8 C11 S3 111.5(3) . . ? F9 C11 S3 111.0(3) . . ? F6 C10 F4 108.2(3) . . ? F6 C10 F5 106.8(4) . . ? F4 C10 F5 106.8(4) . . ? F6 C10 S2 112.4(3) . . ? F4 C10 S2 111.1(3) . . ? F5 C10 S2 111.3(3) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C28 C27 C26 119.5(3) . . ? C28 C27 H27 120.2 . . ? C26 C27 H27 120.2 . . ? C57 C56 C55 118.2(4) . . ? C57 C56 H56 120.9 . . ? C55 C56 H56 120.9 . . ? C70 C69 H69A 109.5 . . ? C70 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C70 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? O21 C70 C69 124.6(5) . . ? O21 C70 H70A 106.2 . . ? C69 C70 H70A 106.2 . . ? O21 C70 H70B 106.2 . . ? C69 C70 H70B 106.2 . . ? H70A C70 H70B 106.4 . . ? C70 O21 C71 127.3(5) . . ? C72 C71 O21 123.6(6) . . ? C72 C71 H71A 106.4 . . ? O21 C71 H71A 106.4 . . ? C72 C71 H71B 106.4 . . ? O21 C71 H71B 106.4 . . ? H71A C71 H71B 106.5 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.846 _refine_diff_density_min -0.628 _refine_diff_density_rms 0.085 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 -0.001 0.000 1516 448 ' ' _platon_squeeze_details ; ; _iucr_refine_instructions_details ; TITL eyt103 in P2(1)/c CELL 0.71073 14.7253 25.2799 23.7174 90.000 102.212 90.000 ZERR 4.00 0.0017 0.0027 0.0027 0.000 0.006 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O F S Mn Y UNIT 288 260 24 84 36 12 12 4 OMIT 0 4 0 OMIT 1 4 0 OMIT -1 1 4 OMIT 3 5 1 OMIT -1 55 L.S. 20 ACTA BOND $H FMAP -2 PLAN 10 SIZE 0.16 0.27 0.48 TEMP -173.000 WGHT 0.071900 FVAR 1.95437 MOLE 1 Y1 8 0.341979 0.507772 0.202737 11.00000 0.02240 0.01702 = 0.01472 0.00045 -0.00062 -0.00099 MN1 7 0.419668 0.401975 0.279530 11.00000 0.01541 0.01567 = 0.01931 0.00177 -0.00144 -0.00153 MN3 7 0.301636 0.359521 0.167320 11.00000 0.01665 0.02211 = 0.01994 0.00454 -0.00116 -0.00030 MN2 7 0.197000 0.405814 0.257809 11.00000 0.01997 0.02960 = 0.01678 -0.00418 -0.00009 -0.00805 S3 6 0.638211 0.543224 0.380342 11.00000 0.03401 0.02496 = 0.03324 -0.00334 -0.01115 -0.00152 S1 6 0.261187 0.566283 0.072801 11.00000 0.03449 0.03700 = 0.02130 0.00038 -0.00217 0.00509 S2 6 0.747511 0.214869 0.118125 11.00000 0.03417 0.03331 = 0.03050 -0.00136 0.00009 -0.01203 O5 4 0.413016 0.335214 0.244257 11.00000 0.01454 0.01868 = 0.02394 0.00306 -0.00232 -0.00133 O11 4 0.476855 0.568488 0.223934 11.00000 0.02244 0.02105 = 0.02386 -0.00066 0.00248 -0.00427 C36 1 0.490235 0.312249 0.226859 11.00000 0.01985 0.01980 = 0.01704 0.00166 -0.00181 -0.00108 O3 4 0.314106 0.382310 0.317817 11.00000 0.02342 0.03598 = 0.01264 0.00220 0.00199 0.00524 O10 4 0.316078 0.582808 0.259628 11.00000 0.02666 0.02022 = 0.02384 -0.00220 0.00009 0.00084 O4 4 0.209069 0.333998 0.209142 11.00000 0.01441 0.02374 = 0.01795 -0.00125 -0.00411 -0.00549 C38 1 0.122584 0.312816 0.180092 11.00000 0.01736 0.02239 = 0.02250 -0.00557 -0.00472 -0.00256 O8 4 0.426195 0.470764 0.143961 11.00000 0.02379 0.02124 = 0.02137 0.00038 0.00318 -0.00006 O12 4 0.320766 0.572041 0.129657 11.00000 0.02886 0.03054 = 0.01859 0.00714 0.00174 0.00440 C17 1 0.348718 0.228807 0.266210 11.00000 0.02247 0.01247 = 0.02085 0.00229 0.00115 -0.00167 AFIX 43 H17 2 0.372662 0.209876 0.237952 11.00000 -1.20000 AFIX 0 O1 4 0.305328 0.422807 0.210570 11.00000 0.02152 0.01845 = 0.01774 -0.00312 0.00303 -0.00221 C12 1 0.409910 0.249565 0.313652 11.00000 0.02894 0.01431 = 0.01901 0.00548 -0.00064 -0.00194 O2 4 0.421670 0.476239 0.288607 11.00000 0.02099 0.01800 = 0.01721 0.00174 0.00177 -0.00258 C13 1 0.373221 0.273961 0.356799 11.00000 0.02683 0.02282 = 0.01522 0.00319 -0.00094 -0.01032 AFIX 43 H13 2 0.414161 0.286523 0.390600 11.00000 -1.20000 AFIX 0 C66 1 0.366015 0.213108 0.086171 11.00000 0.03800 0.02942 = 0.02270 -0.00278 -0.00710 -0.01133 AFIX 43 H66 2 0.334450 0.190234 0.056666 11.00000 -1.20000 AFIX 0 N3 3 0.215091 0.466003 0.329080 11.00000 0.02028 0.04181 = 0.02359 0.00421 0.00201 -0.00298 C31 1 0.130777 0.252645 0.167638 11.00000 0.01845 0.02590 = 0.02457 -0.00522 0.00078 -0.00611 N2 3 0.483928 0.388358 0.370729 11.00000 0.02179 0.02153 = 0.03396 0.01026 0.00086 -0.00144 O6 4 0.188900 0.515235 0.185290 11.00000 0.02203 0.03270 = 0.02681 -0.00561 0.00029 -0.00108 C64 1 0.451181 0.277448 0.173733 11.00000 0.02424 0.01993 = 0.01738 0.00406 -0.00196 -0.00478 C19 1 0.551245 0.279035 0.276350 11.00000 0.01865 0.01520 = 0.02090 -0.00002 -0.00370 -0.00034 N5 3 0.167737 0.359334 0.101618 11.00000 0.02616 0.02622 = 0.01673 -0.00058 -0.00396 0.00193 O13 4 0.188709 0.604353 0.060730 11.00000 0.04836 0.07617 = 0.03639 0.00724 -0.01079 0.03061 C15 1 0.218977 0.258835 0.303009 11.00000 0.01872 0.02743 = 0.02021 0.00186 0.00143 -0.00919 AFIX 43 H15 2 0.153732 0.260642 0.300199 11.00000 -1.20000 AFIX 0 C23 1 0.570190 0.226350 0.362787 11.00000 0.02711 0.02396 = 0.01522 0.00190 -0.00113 -0.00061 AFIX 43 H23 2 0.543790 0.208717 0.390856 11.00000 -1.20000 AFIX 0 C34 1 0.145055 0.146313 0.136035 11.00000 0.03911 0.02665 = 0.03809 -0.01233 -0.00146 -0.00271 AFIX 43 H34 2 0.151448 0.110598 0.125032 11.00000 -1.20000 AFIX 0 N1 3 0.541027 0.402262 0.244629 11.00000 0.02465 0.01954 = 0.01921 0.00282 -0.00628 -0.00479 C68 1 0.501374 0.236761 0.156944 11.00000 0.02927 0.02092 = 0.02399 0.00229 -0.00113 -0.00538 AFIX 43 H68 2 0.564547 0.231289 0.175285 11.00000 -1.20000 AFIX 0 C7 1 0.468767 0.615335 0.257340 11.00000 0.03160 0.01838 = 0.03434 -0.00351 0.00124 -0.00383 AFIX 23 H7A 2 0.445950 0.645451 0.231535 11.00000 -1.20000 H7B 2 0.529908 0.624897 0.281554 11.00000 -1.20000 AFIX 0 C43 1 0.597276 0.444146 0.241894 11.00000 0.03077 0.02214 = 0.02510 0.00242 -0.00454 -0.00533 AFIX 43 H43 2 0.592158 0.474564 0.264536 11.00000 -1.20000 AFIX 0 C62 1 0.064926 0.397418 0.021146 11.00000 0.04967 0.05032 = 0.02424 0.00574 -0.01285 0.01003 AFIX 43 H62 2 0.055927 0.415901 -0.014481 11.00000 -1.20000 AFIX 0 C16 1 0.253470 0.235047 0.259087 11.00000 0.02323 0.01545 = 0.02002 0.00080 -0.00210 -0.00495 O14 4 0.238493 0.512420 0.057961 11.00000 0.06050 0.05179 = 0.04048 -0.00979 0.01196 -0.01418 O9 4 0.373129 0.390080 0.113593 11.00000 0.02828 0.02600 = 0.03836 -0.00843 0.00934 -0.00282 C44 1 0.423783 0.391940 0.405923 11.00000 0.02309 0.03049 = 0.02638 0.00830 -0.00141 -0.00909 C20 1 0.647482 0.278526 0.282989 11.00000 0.02181 0.02208 = 0.02321 0.00034 -0.00013 -0.00092 AFIX 43 H20 2 0.674770 0.296564 0.255580 11.00000 -1.20000 AFIX 0 C58 1 -0.030508 0.292432 0.211640 11.00000 0.02346 0.03596 = 0.03663 -0.00873 0.00197 -0.00825 AFIX 43 H58 2 -0.046413 0.268032 0.180657 11.00000 -1.20000 AFIX 0 C33 1 0.081256 0.178979 0.102491 11.00000 0.03605 0.03732 = 0.02992 -0.01449 -0.00748 -0.00554 AFIX 43 H33 2 0.041255 0.165592 0.068749 11.00000 -1.20000 AFIX 0 N6 3 0.362453 0.287780 0.146580 11.00000 0.02739 0.02301 = 0.01922 0.00414 -0.00489 -0.00636 C67 1 0.457709 0.203792 0.112552 11.00000 0.04168 0.01987 = 0.02389 0.00014 0.00255 -0.00304 AFIX 43 H67 2 0.490567 0.175085 0.100419 11.00000 -1.20000 AFIX 0 C35 1 0.199589 0.166117 0.185839 11.00000 0.02503 0.02357 = 0.03277 -0.00515 -0.00077 -0.00034 AFIX 43 H35 2 0.243804 0.143464 0.209010 11.00000 -1.20000 AFIX 0 C22 1 0.666053 0.226422 0.368996 11.00000 0.02689 0.02334 = 0.02176 0.00201 -0.00547 0.00399 AFIX 43 H22 2 0.704496 0.208830 0.400664 11.00000 -1.20000 AFIX 0 C14 1 0.278844 0.280120 0.351218 11.00000 0.02533 0.02987 = 0.01656 -0.00111 0.00452 -0.01103 C30 1 0.192327 0.218545 0.203688 11.00000 0.02113 0.02411 = 0.02291 -0.00264 0.00166 -0.00524 C42 1 0.661196 0.444112 0.207625 11.00000 0.03007 0.02672 = 0.03649 0.00497 0.00072 -0.00945 AFIX 43 H42 2 0.700986 0.473646 0.207333 11.00000 -1.20000 AFIX 0 C32 1 0.075218 0.231612 0.117911 11.00000 0.02517 0.03280 = 0.03043 -0.00516 -0.00660 -0.00271 AFIX 43 H32 2 0.031772 0.253982 0.093744 11.00000 -1.20000 AFIX 0 C6 1 0.400989 0.602540 0.294513 11.00000 0.02946 0.02260 = 0.02252 -0.00441 -0.00456 -0.00097 AFIX 23 H6A 2 0.428111 0.575628 0.323543 11.00000 -1.20000 H6B 2 0.388044 0.634743 0.315228 11.00000 -1.20000 AFIX 0 C25 1 0.258053 0.365138 0.405658 11.00000 0.01880 0.03870 = 0.01591 -0.00033 -0.00126 -0.01026 C49 1 0.289141 0.456714 0.372987 11.00000 0.02391 0.03695 = 0.01725 0.00396 0.00561 -0.00569 C24 1 0.239423 0.310880 0.393568 11.00000 0.02248 0.04530 = 0.01549 -0.00190 0.00329 -0.01382 C47 1 0.543610 0.373529 0.487770 11.00000 0.03450 0.06484 = 0.03938 0.02263 -0.01474 -0.02305 AFIX 43 H47 2 0.564196 0.368792 0.528194 11.00000 -1.20000 AFIX 0 C63 1 0.153572 0.385891 0.051167 11.00000 0.03555 0.03961 = 0.02336 0.00175 -0.00382 0.00376 AFIX 43 H63 2 0.205426 0.396813 0.036096 11.00000 -1.20000 AFIX 0 C1 1 0.112414 0.490540 0.173021 11.00000 0.02681 0.04364 = 0.02218 -0.00867 0.00529 -0.00841 O7 4 0.096304 0.449816 0.199285 11.00000 0.03603 0.05112 = 0.03114 -0.00498 0.00493 -0.01995 C59 1 0.094871 0.343804 0.123170 11.00000 0.02431 0.02392 = 0.02297 -0.01010 -0.00617 0.00179 C21 1 0.704845 0.252330 0.328658 11.00000 0.01782 0.02645 = 0.03032 0.00111 -0.00377 0.00198 AFIX 43 H21 2 0.770286 0.252303 0.332012 11.00000 -1.20000 AFIX 0 C52 1 0.208950 0.555263 0.362287 11.00000 0.04377 0.03836 = 0.02852 0.00382 0.00956 -0.00108 AFIX 43 H52 2 0.178946 0.588735 0.358516 11.00000 -1.20000 AFIX 0 C18 1 0.511227 0.251404 0.316533 11.00000 0.02092 0.01514 = 0.01806 -0.00163 -0.00477 0.00081 C45 1 0.573358 0.376768 0.393829 11.00000 0.01774 0.02122 = 0.05106 0.00564 0.00118 -0.00189 AFIX 43 H45 2 0.616309 0.374439 0.369156 11.00000 -1.20000 AFIX 0 C5 1 0.250705 0.624140 0.237167 11.00000 0.03310 0.02756 = 0.03632 0.00252 0.00054 0.00867 AFIX 137 H5A 2 0.237592 0.645245 0.269179 11.00000 -1.50000 H5B 2 0.192927 0.608281 0.215710 11.00000 -1.50000 H5C 2 0.277231 0.646944 0.211368 11.00000 -1.50000 AFIX 0 C40 1 0.610029 0.356968 0.176077 11.00000 0.02478 0.02469 = 0.02951 0.00495 -0.00184 0.00278 AFIX 43 H40 2 0.612628 0.326676 0.152766 11.00000 -1.20000 AFIX 0 C8 1 0.540848 0.577250 0.186677 11.00000 0.03710 0.03103 = 0.03139 0.00408 0.00882 -0.00408 AFIX 137 H8A 2 0.521795 0.608658 0.162891 11.00000 -1.50000 H8B 2 0.540884 0.546391 0.161673 11.00000 -1.50000 H8C 2 0.603453 0.582671 0.210089 11.00000 -1.50000 AFIX 0 C41 1 0.667099 0.400546 0.173447 11.00000 0.02653 0.03598 = 0.04062 0.00848 0.00903 -0.00227 AFIX 43 H41 2 0.709612 0.400259 0.148391 11.00000 -1.20000 AFIX 0 C54 1 0.051527 0.320732 0.219410 11.00000 0.01900 0.02631 = 0.02936 -0.00175 0.00203 -0.00115 C28 1 0.138846 0.309942 0.462428 11.00000 0.05412 0.05502 = 0.04496 -0.01711 0.03274 -0.03007 AFIX 43 H28 2 0.098116 0.291119 0.481390 11.00000 -1.20000 AFIX 0 C48 1 0.451595 0.385900 0.464633 11.00000 0.02916 0.05927 = 0.02881 0.01533 -0.00448 -0.02048 AFIX 43 H48 2 0.408459 0.390135 0.488949 11.00000 -1.20000 AFIX 0 C26 1 0.216827 0.389264 0.446575 11.00000 0.03302 0.03712 = 0.02386 -0.00559 0.00980 -0.01394 AFIX 43 H26 2 0.228932 0.425633 0.455070 11.00000 -1.20000 AFIX 0 C65 1 0.321546 0.255794 0.103263 11.00000 0.03206 0.02742 = 0.02335 0.00491 -0.00513 -0.00925 AFIX 43 H65 2 0.259527 0.263131 0.083852 11.00000 -1.20000 AFIX 0 C60 1 0.004702 0.354962 0.094975 11.00000 0.02748 0.03918 = 0.03419 -0.00956 -0.00864 0.00307 AFIX 43 H60 2 -0.046430 0.344266 0.110881 11.00000 -1.20000 AFIX 0 C55 1 0.020121 0.361868 0.299588 11.00000 0.03350 0.04694 = 0.04065 -0.01877 0.01345 -0.01266 AFIX 43 H55 2 0.038511 0.385554 0.331029 11.00000 -1.20000 AFIX 0 C51 1 0.286067 0.545848 0.405171 11.00000 0.05923 0.03608 = 0.02812 0.00143 0.00745 -0.01306 AFIX 43 H51 2 0.311607 0.573402 0.430924 11.00000 -1.20000 AFIX 0 C53 1 0.176669 0.514146 0.324815 11.00000 0.02552 0.04513 = 0.03395 0.01070 0.00495 0.00253 AFIX 43 H53 2 0.124402 0.520489 0.294440 11.00000 -1.20000 AFIX 0 N4 3 0.075640 0.355717 0.262461 11.00000 0.02181 0.03031 = 0.02919 -0.00969 0.00359 -0.00727 C39 1 0.549795 0.358892 0.213282 11.00000 0.01879 0.02058 = 0.01891 0.00372 -0.00644 0.00013 C50 1 0.326368 0.496139 0.410714 11.00000 0.03574 0.04390 = 0.02044 -0.00044 0.00511 -0.01090 AFIX 43 H50 2 0.379398 0.489333 0.440399 11.00000 -1.20000 AFIX 0 C57 1 -0.088815 0.299920 0.249134 11.00000 0.03254 0.04811 = 0.06194 -0.01778 0.01436 -0.01880 AFIX 43 H57 2 -0.145825 0.281114 0.244065 11.00000 -1.20000 AFIX 0 C29 1 0.178133 0.285096 0.421930 11.00000 0.04030 0.04859 = 0.03479 -0.01432 0.01462 -0.02583 AFIX 43 H29 2 0.163068 0.249110 0.412907 11.00000 -1.20000 AFIX 0 C61 1 -0.009585 0.382223 0.042742 11.00000 0.03406 0.05011 = 0.03387 -0.00331 -0.01890 0.01136 AFIX 43 H61 2 -0.070848 0.390127 0.022391 11.00000 -1.20000 AFIX 0 C46 1 0.604446 0.368209 0.451910 11.00000 0.02892 0.04205 = 0.06024 0.02643 -0.01792 -0.01221 AFIX 43 H46 2 0.667342 0.358726 0.466921 11.00000 -1.20000 AFIX 0 C3 1 0.418400 0.432214 0.109031 11.00000 0.02078 0.02239 = 0.02523 0.00122 0.00265 0.00451 C4 1 0.467094 0.435040 0.060190 11.00000 0.03681 0.03248 = 0.02765 -0.00310 0.00956 0.00042 AFIX 137 H4A 2 0.499927 0.401704 0.057584 11.00000 -1.50000 H4B 2 0.511856 0.464248 0.066659 11.00000 -1.50000 H4C 2 0.421582 0.441030 0.024149 11.00000 -1.50000 AFIX 0 C37 1 0.321330 0.398553 0.374682 11.00000 0.02223 0.03866 = 0.01259 0.00444 0.00159 -0.00557 O19 4 0.558171 0.508850 0.376244 11.00000 0.03118 0.04047 = 0.03969 -0.00354 -0.00945 -0.00877 O20 4 0.662280 0.555213 0.325818 11.00000 0.05512 0.04240 = 0.03209 0.00671 -0.00304 -0.00853 O18 4 0.641234 0.586379 0.419301 11.00000 0.06093 0.03174 = 0.04915 -0.01336 -0.00697 0.00098 O15 4 0.732625 0.241747 0.168720 11.00000 0.03686 0.05284 = 0.02725 -0.00462 -0.00164 -0.00109 O17 4 0.682491 0.173129 0.098792 11.00000 0.05564 0.03728 = 0.04619 0.00576 -0.01297 -0.02041 O16 4 0.842593 0.202806 0.118063 11.00000 0.04336 0.05658 = 0.07067 -0.01968 0.01823 -0.00484 C9 1 0.338939 0.585582 0.026098 11.00000 0.07274 0.03165 = 0.01767 0.00308 0.00429 0.00532 F2 5 0.369391 0.634620 0.036003 11.00000 0.09004 0.03367 = 0.03883 0.00481 0.02178 -0.00938 F3 5 0.413275 0.554199 0.033886 11.00000 0.07868 0.05209 = 0.06094 0.01580 0.04407 0.01571 F1 5 0.296613 0.582595 -0.028894 11.00000 0.12377 0.07364 = 0.01816 0.00092 0.01013 -0.01318 C11 1 0.733049 0.500706 0.415487 11.00000 0.03117 0.03055 = 0.05292 0.00975 -0.00631 -0.00504 F8 5 0.719560 0.482883 0.465788 11.00000 0.05381 0.05231 = 0.04658 0.01985 -0.01181 -0.00650 F9 5 0.740740 0.458472 0.382912 11.00000 0.04885 0.03411 = 0.07984 0.00405 0.01559 0.00740 F7 5 0.813425 0.526294 0.425061 11.00000 0.03540 0.05405 = 0.09610 0.03381 -0.02140 -0.01664 C10 1 0.716718 0.264975 0.062684 11.00000 0.07759 0.04536 = 0.03288 0.00382 0.01846 -0.02170 F5 5 0.629174 0.281954 0.058675 11.00000 0.08022 0.06869 = 0.04902 0.02570 -0.01536 -0.00662 F4 5 0.771576 0.307160 0.074510 11.00000 0.10455 0.04734 = 0.09712 0.01774 0.02280 -0.03615 F6 5 0.722191 0.247588 0.011858 11.00000 0.20074 0.08653 = 0.03533 0.00555 0.04137 -0.02197 C2 1 0.039231 0.511021 0.124518 11.00000 0.02282 0.06416 = 0.05291 -0.00666 -0.00540 0.00114 AFIX 137 H2A 2 0.019389 0.546199 0.134418 11.00000 -1.50000 H2B 2 -0.014129 0.486940 0.117786 11.00000 -1.50000 H2C 2 0.064388 0.513370 0.089507 11.00000 -1.50000 AFIX 0 C27 1 0.158852 0.362182 0.475319 11.00000 0.04783 0.05516 = 0.03312 -0.01477 0.02079 -0.01941 AFIX 43 H27 2 0.133017 0.379565 0.503791 11.00000 -1.20000 AFIX 0 C56 1 -0.063658 0.335036 0.294203 11.00000 0.04262 0.06224 = 0.06035 -0.02366 0.02658 -0.02062 AFIX 43 H56 2 -0.102558 0.340744 0.320877 11.00000 -1.20000 AFIX 0 C69 1 0.387186 0.312417 0.979053 11.00000 0.10445 0.04460 = 0.05383 -0.01894 0.02700 -0.00484 AFIX 137 H69A 2 0.392517 0.330428 1.016199 11.00000 -1.50000 H69B 2 0.449132 0.302070 0.974045 11.00000 -1.50000 H69C 2 0.348380 0.280809 0.978178 11.00000 -1.50000 AFIX 0 C70 1 0.345992 0.347057 0.933819 11.00000 0.50204 0.05501 = 0.05471 0.00251 0.09083 0.09899 AFIX 23 H70A 2 0.396509 0.358128 0.914696 11.00000 -1.20000 H70B 2 0.302969 0.325156 0.905457 11.00000 -1.20000 AFIX 0 O21 4 0.302294 0.388243 0.940449 11.00000 0.07737 0.10448 = 0.05315 -0.01997 0.01302 0.02266 C71 1 0.256626 0.421583 0.898238 11.00000 0.30218 0.12653 = 0.04593 0.01875 0.04956 0.10192 AFIX 23 H71A 2 0.298931 0.427501 0.871489 11.00000 -1.20000 H71B 2 0.202813 0.401541 0.876347 11.00000 -1.20000 AFIX 0 C72 1 0.225443 0.467572 0.908595 11.00000 0.15386 0.17035 = 0.06363 -0.02377 -0.01442 0.09730 AFIX 137 H72A 2 0.183977 0.480984 0.873656 11.00000 -1.50000 H72B 2 0.277626 0.492044 0.920372 11.00000 -1.50000 H72C 2 0.191081 0.464559 0.939610 11.00000 -1.50000 HKLF 4 REM eyt103 in P2(1)/c REM R1 = 0.0515 for 13998 Fo > 4sig(Fo) and 0.0794 for all 19768 data REM 1042 parameters refined using 0 restraints END WGHT 0.0732 0.0000 REM Highest difference peak 0.846, deepest hole -0.628, 1-sigma level 0.085 Q1 1 0.3600 0.5049 0.1667 11.00000 0.05 0.85 Q2 1 0.3404 0.4701 0.1985 11.00000 0.05 0.81 Q3 1 0.6222 0.5309 0.4187 11.00000 0.05 0.75 Q4 1 0.3812 0.3555 0.9388 11.00000 0.05 0.71 Q5 1 0.3250 0.5150 0.2378 11.00000 0.05 0.66 Q6 1 0.2497 0.3606 0.9329 11.00000 0.05 0.64 Q7 1 0.3397 0.5470 0.2009 11.00000 0.05 0.63 Q8 1 0.4233 0.4411 0.2804 11.00000 0.05 0.60 Q9 1 0.2052 0.3722 0.2592 11.00000 0.05 0.60 Q10 1 0.3139 0.4049 0.1780 11.00000 0.05 0.57 ;