data_okieite _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_mineral 'okieite' _chemical_compound_source 'Burro mine, Colorado' _chemical_formula_sum 'H56 Mg3 O56 V10' _chemical_formula_weight 1534.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H' 'H' 0.0000 0.0000 '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' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'V' 'V' 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.55660(19) _cell_length_b 10.7566(2) _cell_length_c 21.3555(15) _cell_angle_alpha 90.015(6) _cell_angle_beta 97.795(7) _cell_angle_gamma 104.337(7) _cell_volume 2326.30(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 40791 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 30.0 _exptl_crystal_density_diffrn 2.191 _exptl_crystal_F_000 1540 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.230 _exptl_crystal_size_min 0.200 _exptl_absorpt_coefficient_mu 2.093 _shelx_estimated_absorpt_T_min 0.612 _shelx_estimated_absorpt_T_max 0.680 _diffrn_measurement_device_type 'Rigaku R-axis RAPID II' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Higashi2001 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 53566 _diffrn_reflns_av_unetI/netI 0.0289 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.137 _diffrn_reflns_theta_max 29.992 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 13509 _reflns_number_gt 11327 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.8894P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 13509 _refine_ls_number_parameters 810 _refine_ls_number_restraints 88 _refine_ls_R_factor_all 0.0431 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0932 _refine_ls_wR_factor_gt 0.0887 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.114 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.36917(7) 0.64193(7) 0.11023(3) 0.02735(15) Uani 1 1 d . . . . . Mg2 Mg 0.23862(7) 0.85844(7) 0.31292(3) 0.02656(15) Uani 1 1 d . . . . . Mg3 Mg 0.75933(8) 0.18451(8) 0.34306(4) 0.03254(17) Uani 1 1 d . . . . . V1 V 0.01520(3) 0.24888(3) 0.02261(2) 0.02130(7) Uani 1 1 d . . . . . V2 V 0.12572(3) 0.14832(3) 0.91377(2) 0.02208(7) Uani 1 1 d . . . . . V3 V 0.75514(3) 0.08895(3) 0.06674(2) 0.02428(8) Uani 1 1 d . . . . . V4 V 0.02095(4) 0.11761(3) 0.15205(2) 0.02500(8) Uani 1 1 d . . . . . V5 V 0.14332(3) 0.01474(3) 0.04581(2) 0.01895(7) Uani 1 1 d . . . . . V6 V 0.34355(3) 0.37877(3) 0.39573(2) 0.02093(7) Uani 1 1 d . . . . . V7 V 0.42276(3) 0.38689(3) 0.60670(2) 0.02050(7) Uani 1 1 d . . . . . V8 V 0.17482(3) 0.35069(4) 0.50661(2) 0.02517(8) Uani 1 1 d . . . . . V9 V 0.36215(4) 0.17641(3) 0.49823(2) 0.02397(8) Uani 1 1 d . . . . . V10 V 0.39873(3) 0.59412(3) 0.50324(2) 0.01773(7) Uani 1 1 d . . . . . O1 O 0.06522(16) 0.39142(14) 0.99779(8) 0.0330(3) Uani 1 1 d . . . . . O2 O 0.17525(17) 0.29183(15) 0.89061(8) 0.0347(4) Uani 1 1 d . . . . . O3 O 0.61415(15) 0.11541(17) 0.07257(8) 0.0355(4) Uani 1 1 d . . . . . O4 O 0.08283(18) 0.16550(17) 0.22359(7) 0.0395(4) Uani 1 1 d . . . . . O5 O 0.27990(13) 0.97670(14) 0.02565(7) 0.0246(3) Uani 1 1 d . . . . . O6 O 0.17888(14) 0.06880(14) 0.12153(7) 0.0258(3) Uani 1 1 d . . . . . O7 O 0.85274(15) 0.13681(14) 0.14553(7) 0.0268(3) Uani 1 1 d . . . . . O8 O 0.84431(14) 0.24162(14) 0.03357(7) 0.0245(3) Uani 1 1 d . . . . . O9 O 0.07565(14) 0.26637(13) 0.10694(7) 0.0260(3) Uani 1 1 d . . . . . O10 O 0.27240(14) 0.08471(14) 0.91462(7) 0.0259(3) Uani 1 1 d . . . . . O11 O 0.03930(15) 0.06061(14) 0.84063(6) 0.0264(3) Uani 1 1 d . . . . . O12 O 0.16701(13) 0.17884(12) 0.00731(6) 0.0205(3) Uani 1 1 d . . . . . O13 O 0.04829(13) 0.84284(13) 0.06119(6) 0.0204(3) Uani 1 1 d . . . . . O14 O 0.95164(12) 0.04522(12) 0.04757(6) 0.0194(3) Uani 1 1 d . . . . . O15 O 0.31475(16) 0.37403(16) 0.31963(7) 0.0315(3) Uani 1 1 d . . . . . O16 O 0.54684(15) 0.60777(15) 0.31724(7) 0.0298(3) Uani 1 1 d . . . . . O17 O 0.01984(15) 0.33261(17) 0.50823(8) 0.0368(4) Uani 1 1 d . . . . . O18 O 0.35370(17) 0.02477(15) 0.49628(8) 0.0350(4) Uani 1 1 d . . . . . O19 O 0.23501(13) 0.54519(14) 0.50620(7) 0.0237(3) Uani 1 1 d . . . . . O20 O 0.56074(14) 0.24441(13) 0.49583(6) 0.0230(3) Uani 1 1 d . . . . . O21 O 0.19312(14) 0.18510(14) 0.50294(7) 0.0286(3) Uani 1 1 d . . . . . O22 O 0.18109(14) 0.36292(14) 0.41829(7) 0.0256(3) Uani 1 1 d . . . . . O23 O 0.34768(14) 0.21188(13) 0.41261(7) 0.0256(3) Uani 1 1 d . . . . . O24 O 0.24547(14) 0.37078(14) 0.59206(7) 0.0250(3) Uani 1 1 d . . . . . O25 O 0.41054(14) 0.21767(13) 0.58570(6) 0.0238(3) Uani 1 1 d . . . . . O26 O 0.54356(13) 0.42496(13) 0.40829(6) 0.0201(3) Uani 1 1 d . . . . . O27 O 0.39081(13) 0.56665(12) 0.41289(6) 0.0189(3) Uani 1 1 d . . . . . O28 O 0.39932(13) 0.39639(12) 0.50111(6) 0.0192(3) Uani 1 1 d . . . . . OW1 O 0.20778(18) 0.70822(19) 0.12965(9) 0.0399(4) Uani 1 1 d D . . . . H1A H 0.165(3) 0.747(3) 0.1072(12) 0.048 Uiso 1 1 d D U . . . H1B H 0.189(3) 0.716(3) 0.1640(10) 0.048 Uiso 1 1 d D U . . . OW2 O 0.28382(17) 0.59360(17) 0.01863(9) 0.0376(4) Uani 1 1 d D . . . . H2A H 0.234(3) 0.528(2) 0.0120(14) 0.045 Uiso 1 1 d D U . . . H2B H 0.248(3) 0.647(2) 0.0018(13) 0.045 Uiso 1 1 d D U . . . OW3 O 0.45945(17) 0.82211(17) 0.08233(9) 0.0391(4) Uani 1 1 d D . . . . H3A H 0.535(2) 0.848(3) 0.0788(14) 0.047 Uiso 1 1 d D U . . . H3B H 0.420(3) 0.874(3) 0.0680(14) 0.047 Uiso 1 1 d D U . . . OW4 O 0.46756(17) 0.70250(18) 0.20060(8) 0.0361(4) Uani 1 1 d D . . . . H4A H 0.467(3) 0.656(2) 0.2292(12) 0.043 Uiso 1 1 d D U . . . H4B H 0.542(2) 0.751(2) 0.2053(13) 0.043 Uiso 1 1 d D U . . . OW5 O 0.28875(17) 0.46719(16) 0.14409(9) 0.0399(4) Uani 1 1 d D . . . . H5A H 0.224(2) 0.406(3) 0.1318(14) 0.048 Uiso 1 1 d D U . . . H5B H 0.339(2) 0.425(3) 0.1629(13) 0.048 Uiso 1 1 d D U . . . OW6 O 0.52598(18) 0.5673(2) 0.08965(10) 0.0422(4) Uani 1 1 d D . . . . H6A H 0.562(3) 0.595(3) 0.0614(11) 0.051 Uiso 1 1 d D U . . . H6B H 0.563(3) 0.574(3) 0.1208(10) 0.051 Uiso 1 1 d D U . . . OW7 O 0.07736(16) 0.79591(17) 0.24393(8) 0.0357(4) Uani 1 1 d D . . . . H7A H 0.010(2) 0.756(3) 0.2553(13) 0.043 Uiso 1 1 d D U . . . H7B H 0.060(3) 0.842(3) 0.2181(12) 0.043 Uiso 1 1 d D U . . . OW8 O 0.26707(19) 0.67583(17) 0.31124(9) 0.0406(4) Uani 1 1 d D . . . . H8A H 0.215(3) 0.615(3) 0.2902(12) 0.049 Uiso 1 1 d D U . . . H8B H 0.295(3) 0.645(3) 0.3418(11) 0.049 Uiso 1 1 d D U . . . OW9 O 0.22118(19) 0.04346(16) 0.31647(9) 0.0394(4) Uani 1 1 d D . . . . H9A H 0.257(3) 0.100(3) 0.3443(11) 0.047 Uiso 1 1 d D U . . . H9B H 0.179(3) 0.073(3) 0.2926(12) 0.047 Uiso 1 1 d D U . . . OW10 O 0.6398(2) 0.09791(19) 0.75502(10) 0.0460(5) Uani 1 1 d D . . . . H10A H 0.619(3) 0.035(2) 0.7723(15) 0.055 Uiso 1 1 d D U . . . H10B H 0.610(3) 0.152(2) 0.7691(15) 0.055 Uiso 1 1 d D U . . . OW11 O 0.59587(17) 0.08254(18) 0.61767(8) 0.0359(4) Uani 1 1 d D . . . . H11A H 0.613(3) 0.072(3) 0.5832(11) 0.043 Uiso 1 1 d D U . . . H11B H 0.549(3) 0.130(3) 0.6124(13) 0.043 Uiso 1 1 d D U . . . OW12 O 0.1235(2) 0.8094(2) 0.38315(10) 0.0474(5) Uani 1 1 d D . . . . H12A H 0.084(3) 0.737(2) 0.3885(16) 0.057 Uiso 1 1 d D U . . . H12B H 0.081(3) 0.855(3) 0.3968(15) 0.057 Uiso 1 1 d D U . . . OW13 O 0.55962(19) 0.1639(2) 0.34468(10) 0.0496(5) Uani 1 1 d D . . . . H13A H 0.536(3) 0.216(2) 0.3626(15) 0.059 Uiso 1 1 d D U . . . H13B H 0.503(3) 0.093(2) 0.3530(16) 0.059 Uiso 1 1 d D U . . . OW14 O 0.2789(2) 0.01421(19) 0.66148(10) 0.0535(5) Uani 1 1 d D . . . . H14A H 0.280(3) 0.035(3) 0.6960(11) 0.064 Uiso 1 1 d D U . . . H14B H 0.300(3) 0.081(3) 0.6409(14) 0.064 Uiso 1 1 d D U . . . OW15 O 0.79383(19) 0.1759(2) 0.43987(8) 0.0428(4) Uani 1 1 d D . . . . H15A H 0.848(3) 0.223(3) 0.4643(13) 0.051 Uiso 1 1 d D U . . . H15B H 0.745(3) 0.128(3) 0.4593(14) 0.051 Uiso 1 1 d D U . . . OW16 O 0.7741(3) 0.3783(2) 0.34979(11) 0.0571(6) Uani 1 1 d D . . . . H16A H 0.859(2) 0.406(4) 0.3562(17) 0.068 Uiso 1 1 d D U . . . H16B H 0.747(3) 0.423(3) 0.3709(16) 0.068 Uiso 1 1 d D U . . . OW17 O 0.7308(2) 0.1843(2) 0.24619(9) 0.0527(5) Uani 1 1 d D . . . . H17A H 0.781(3) 0.199(3) 0.2216(14) 0.063 Uiso 1 1 d D U . . . H17B H 0.656(2) 0.162(3) 0.2276(15) 0.063 Uiso 1 1 d D U . . . OW18 O 0.0407(2) 0.7953(3) 0.65790(12) 0.0722(8) Uani 1 1 d D . . . . H18A H 0.015(4) 0.764(4) 0.6894(13) 0.087 Uiso 1 1 d D U . . . H18B H -0.026(3) 0.755(4) 0.6312(14) 0.087 Uiso 1 1 d D U . . . OW19 O 0.1592(2) 0.3222(2) 0.71687(10) 0.0497(5) Uani 1 1 d D . . . . H19A H 0.199(3) 0.390(3) 0.7349(14) 0.060 Uiso 1 1 d D U . . . H19B H 0.176(3) 0.324(3) 0.6811(11) 0.060 Uiso 1 1 d D U . . . OW20 O 0.4550(2) 0.3586(2) 0.21812(10) 0.0508(5) Uani 1 1 d D . . . . H20A H 0.525(3) 0.400(3) 0.2151(16) 0.061 Uiso 1 1 d D U . . . H20B H 0.439(3) 0.360(3) 0.2508(12) 0.061 Uiso 1 1 d D U . . . OW21 O 0.2840(2) 0.1457(2) 0.77235(9) 0.0451(4) Uani 1 1 d D . . . . H21A H 0.252(3) 0.105(3) 0.7983(13) 0.054 Uiso 1 1 d D U . . . H21B H 0.242(3) 0.193(3) 0.7578(14) 0.054 Uiso 1 1 d D U . . . OW22 O 0.4686(3) 0.1171(2) 0.18337(11) 0.0596(6) Uani 1 1 d D . . . . H22A H 0.443(4) 0.171(3) 0.2012(15) 0.072 Uiso 1 1 d D U . . . H22B H 0.443(4) 0.105(4) 0.1498(11) 0.072 Uiso 1 1 d D U . . . OW23 O 0.0195(3) 0.5360(2) 0.37978(15) 0.0771(8) Uani 1 1 d D . . . . H23A H 0.100(3) 0.513(4) 0.3921(19) 0.093 Uiso 1 1 d D U . . . H23B H -0.004(4) 0.502(4) 0.4182(15) 0.093 Uiso 1 1 d D U . . . OW24 O 0.0811(3) 0.5347(3) 0.86385(12) 0.0760(8) Uani 1 1 d D . . . . H24A H 0.041(4) 0.476(3) 0.881(2) 0.091 Uiso 1 1 d D U . . . H24B H 0.091(4) 0.601(3) 0.8812(19) 0.091 Uiso 1 1 d D U . . . OW25 O -0.0002(3) 0.9785(3) 0.42692(14) 0.0726(7) Uani 1 1 d D . . . . H25A H -0.067(3) 0.930(3) 0.4086(19) 0.087 Uiso 1 1 d D U . . . H25B H 0.020(4) 1.042(3) 0.4084(19) 0.087 Uiso 1 1 d D U . . . OW26 O 0.0838(3) 0.4634(3) 0.25242(14) 0.0729(7) Uani 1 1 d D . . . . H26A H 0.020(3) 0.454(4) 0.266(2) 0.087 Uiso 1 1 d D U . . . H26B H 0.114(4) 0.404(3) 0.247(2) 0.087 Uiso 1 1 d D U . . . OW27 O 0.4274(12) 0.3205(9) 0.0298(11) 0.042(3) Uani 0.50(6) 1 d D . P . . H27A H 0.3624(19) 0.281(3) 0.0386(16) 0.050 Uiso 1 1 d D U . . . H27B H 0.483(2) 0.285(3) 0.0347(16) 0.050 Uiso 1 1 d D U . . . OW28 O 0.4400(11) 0.3127(16) 0.0557(19) 0.064(4) Uani 0.50(6) 1 d D . P . . OW29 O 0.7297(10) 0.4546(10) 0.2151(6) 0.068(3) Uani 0.53(3) 1 d D . P . . H29A H 0.657(3) 0.439(4) 0.2153(18) 0.082 Uiso 1 1 d D U . . . H29B H 0.748(4) 0.457(4) 0.1791(16) 0.082 Uiso 1 1 d D U . . . OW30 O 0.6966(10) 0.4921(11) 0.1922(6) 0.056(3) Uani 0.47(3) 1 d D . P . . 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 Mg1 0.0249(4) 0.0242(3) 0.0301(4) 0.0040(3) -0.0027(3) 0.0043(3) Mg2 0.0271(4) 0.0256(4) 0.0266(3) 0.0012(3) -0.0014(3) 0.0084(3) Mg3 0.0317(4) 0.0331(4) 0.0345(4) -0.0064(3) 0.0080(3) 0.0095(3) V1 0.02224(16) 0.01562(15) 0.02573(16) 0.00174(12) 0.00294(13) 0.00437(12) V2 0.02300(16) 0.01963(16) 0.02435(16) 0.00620(12) 0.00645(13) 0.00503(12) V3 0.02096(16) 0.02608(17) 0.02807(17) 0.00368(13) 0.00632(13) 0.00860(13) V4 0.02915(18) 0.02639(18) 0.01974(16) -0.00028(13) 0.00011(13) 0.00926(14) V5 0.01570(15) 0.01813(15) 0.02184(16) 0.00239(12) -0.00074(12) 0.00384(11) V6 0.02310(16) 0.02027(16) 0.01790(15) -0.00090(12) -0.00155(12) 0.00494(12) V7 0.02183(16) 0.02296(16) 0.01703(15) 0.00331(12) 0.00272(12) 0.00622(12) V8 0.01758(16) 0.02826(18) 0.02792(18) 0.00272(14) 0.00145(13) 0.00339(13) V9 0.02657(17) 0.01774(16) 0.02603(17) 0.00190(12) 0.00100(13) 0.00400(13) V10 0.01847(15) 0.01831(15) 0.01775(14) 0.00048(11) 0.00155(11) 0.00762(12) O1 0.0355(9) 0.0189(7) 0.0438(9) 0.0041(6) 0.0060(7) 0.0049(6) O2 0.0396(9) 0.0250(8) 0.0407(9) 0.0121(7) 0.0137(7) 0.0061(7) O3 0.0266(8) 0.0408(9) 0.0438(9) 0.0048(7) 0.0096(7) 0.0144(7) O4 0.0499(10) 0.0438(10) 0.0249(8) -0.0049(7) -0.0065(7) 0.0185(8) O5 0.0182(6) 0.0260(7) 0.0296(7) 0.0031(6) 0.0009(5) 0.0065(5) O6 0.0234(7) 0.0277(7) 0.0248(7) -0.0009(6) -0.0032(5) 0.0071(6) O7 0.0292(8) 0.0308(8) 0.0240(7) 0.0014(6) 0.0070(6) 0.0124(6) O8 0.0233(7) 0.0222(7) 0.0297(7) 0.0038(5) 0.0038(6) 0.0090(5) O9 0.0265(7) 0.0214(7) 0.0278(7) -0.0037(6) -0.0009(6) 0.0043(6) O10 0.0218(7) 0.0258(7) 0.0312(7) 0.0066(6) 0.0083(6) 0.0055(6) O11 0.0318(8) 0.0281(7) 0.0207(7) 0.0059(5) 0.0045(6) 0.0097(6) O12 0.0170(6) 0.0177(6) 0.0250(7) 0.0019(5) 0.0016(5) 0.0017(5) O13 0.0199(6) 0.0187(6) 0.0225(6) 0.0046(5) 0.0010(5) 0.0058(5) O14 0.0190(6) 0.0173(6) 0.0216(6) 0.0029(5) 0.0026(5) 0.0042(5) O15 0.0376(9) 0.0345(8) 0.0206(7) -0.0019(6) -0.0022(6) 0.0089(7) O16 0.0336(8) 0.0364(8) 0.0210(7) 0.0059(6) 0.0038(6) 0.0115(7) O17 0.0203(7) 0.0440(10) 0.0443(10) 0.0051(8) 0.0034(7) 0.0055(7) O18 0.0429(9) 0.0211(7) 0.0389(9) 0.0025(6) 0.0021(7) 0.0062(7) O19 0.0204(7) 0.0262(7) 0.0267(7) 0.0020(6) 0.0033(5) 0.0100(5) O20 0.0253(7) 0.0210(7) 0.0246(7) 0.0001(5) 0.0021(5) 0.0098(5) O21 0.0252(7) 0.0241(7) 0.0334(8) 0.0036(6) 0.0020(6) 0.0018(6) O22 0.0214(7) 0.0277(7) 0.0254(7) 0.0010(6) -0.0030(5) 0.0053(6) O23 0.0307(8) 0.0200(7) 0.0240(7) -0.0018(5) -0.0022(6) 0.0056(6) O24 0.0220(7) 0.0302(8) 0.0240(7) 0.0048(6) 0.0060(5) 0.0072(6) O25 0.0255(7) 0.0220(7) 0.0241(7) 0.0057(5) 0.0035(5) 0.0063(5) O26 0.0231(7) 0.0218(7) 0.0170(6) 0.0008(5) 0.0028(5) 0.0089(5) O27 0.0194(6) 0.0195(6) 0.0178(6) 0.0008(5) -0.0006(5) 0.0069(5) O28 0.0196(6) 0.0189(6) 0.0192(6) 0.0014(5) 0.0020(5) 0.0054(5) OW1 0.0388(10) 0.0515(11) 0.0358(9) 0.0092(8) 0.0022(8) 0.0247(8) OW2 0.0386(10) 0.0265(8) 0.0417(9) 0.0035(7) -0.0127(7) 0.0067(7) OW3 0.0262(8) 0.0298(9) 0.0563(11) 0.0148(8) -0.0017(8) 0.0013(7) OW4 0.0361(9) 0.0406(10) 0.0272(8) 0.0077(7) -0.0035(7) 0.0056(7) OW5 0.0301(9) 0.0288(9) 0.0537(11) 0.0117(8) -0.0058(8) 0.0003(7) OW6 0.0334(10) 0.0482(11) 0.0459(11) 0.0048(9) 0.0060(8) 0.0120(8) OW7 0.0292(8) 0.0355(9) 0.0383(9) 0.0101(7) -0.0058(7) 0.0061(7) OW8 0.0493(11) 0.0305(9) 0.0409(10) 0.0030(7) -0.0113(8) 0.0171(8) OW9 0.0515(11) 0.0274(8) 0.0369(9) -0.0057(7) -0.0154(8) 0.0170(8) OW10 0.0572(12) 0.0337(10) 0.0514(11) 0.0033(8) 0.0246(9) 0.0103(9) OW11 0.0347(9) 0.0439(10) 0.0303(8) -0.0013(7) -0.0055(7) 0.0175(7) OW12 0.0546(12) 0.0413(11) 0.0479(11) 0.0061(9) 0.0211(9) 0.0075(9) OW13 0.0363(10) 0.0667(14) 0.0507(12) -0.0083(10) 0.0111(8) 0.0196(9) OW14 0.0801(15) 0.0369(10) 0.0445(11) -0.0081(9) 0.0192(11) 0.0111(10) OW15 0.0405(10) 0.0451(11) 0.0345(9) -0.0047(8) 0.0037(8) -0.0042(8) OW16 0.0855(16) 0.0381(11) 0.0540(12) -0.0049(9) 0.0246(12) 0.0194(11) OW17 0.0464(11) 0.0846(16) 0.0352(10) -0.0068(10) 0.0108(8) 0.0288(11) OW18 0.0336(11) 0.113(2) 0.0645(15) -0.0420(15) 0.0121(10) 0.0062(12) OW19 0.0398(11) 0.0597(13) 0.0457(11) 0.0065(10) 0.0084(9) 0.0038(9) OW20 0.0569(13) 0.0624(14) 0.0416(11) 0.0103(10) 0.0130(10) 0.0275(11) OW21 0.0522(12) 0.0448(11) 0.0399(10) 0.0007(8) 0.0184(9) 0.0088(9) OW22 0.0721(16) 0.0527(14) 0.0539(13) 0.0081(11) 0.0131(12) 0.0130(11) OW23 0.0578(15) 0.0532(14) 0.121(2) 0.0188(15) 0.0057(15) 0.0183(12) OW24 0.121(2) 0.0603(16) 0.0573(15) -0.0081(12) 0.0145(15) 0.0422(17) OW25 0.0684(17) 0.0734(18) 0.0837(19) 0.0088(14) 0.0209(14) 0.0267(14) OW26 0.0660(17) 0.0661(17) 0.0862(19) -0.0230(14) -0.0075(14) 0.0257(14) OW27 0.028(3) 0.040(3) 0.052(6) -0.010(3) 0.005(3) -0.002(2) OW28 0.040(3) 0.062(4) 0.087(12) -0.032(6) -0.001(5) 0.014(3) OW29 0.059(4) 0.068(4) 0.078(5) 0.009(4) 0.006(3) 0.018(3) OW30 0.049(4) 0.059(5) 0.060(5) 0.003(3) 0.008(3) 0.009(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 Mg1 OW5 2.0380(18) . ? Mg1 OW2 2.0490(18) . ? Mg1 OW3 2.0639(18) . ? Mg1 OW4 2.0852(18) . ? Mg1 OW1 2.0919(19) . ? Mg1 OW6 2.105(2) . ? Mg1 H6B 2.32(3) . ? Mg2 OW10 2.044(2) 2_666 ? Mg2 OW12 2.045(2) . ? Mg2 OW9 2.0459(18) 1_565 ? Mg2 OW8 2.0602(18) . ? Mg2 OW7 2.0672(18) . ? Mg2 OW11 2.0977(18) 2_666 ? Mg3 OW17 2.050(2) . ? Mg3 OW16 2.055(2) . ? Mg3 OW15 2.056(2) . ? Mg3 OW13 2.070(2) . ? Mg3 OW18 2.071(2) 2_666 ? Mg3 OW14 2.074(2) 2_656 ? Mg3 H16A 2.35(4) . ? V1 O1 1.6081(15) 1_554 ? V1 O9 1.8207(15) . ? V1 O8 1.8331(14) 1_455 ? V1 O13 1.9929(14) 2_565 ? V1 O12 1.9956(14) . ? V1 O14 2.2142(13) 1_455 ? V1 V2 3.0485(5) 1_554 ? V1 V4 3.1046(5) . ? V2 O2 1.6036(16) . ? V2 O11 1.8299(15) . ? V2 O10 1.8393(15) . ? V2 O12 1.9952(14) 1_556 ? V2 O13 2.0056(14) 2_566 ? V2 O14 2.2416(13) 2_656 ? V2 V3 3.1173(5) 2_656 ? V3 O3 1.6036(15) . ? V3 O7 1.8505(15) . ? V3 O10 1.8696(15) 2_656 ? V3 O8 1.8710(15) . ? V3 O5 2.0495(15) 2_665 ? V3 O14 2.3249(13) . ? V3 V5 3.0756(5) 2_655 ? V3 V4 3.0778(5) 1_655 ? V4 O4 1.6087(16) . ? V4 O7 1.8248(15) 1_455 ? V4 O9 1.8752(15) . ? V4 O11 1.8781(15) 2_556 ? V4 O6 2.0514(15) . ? V4 O14 2.3226(13) 1_455 ? V4 V5 3.0891(5) . ? V5 O6 1.6795(14) . ? V5 O5 1.7005(14) 1_545 ? V5 O12 1.9216(13) . ? V5 O13 1.9246(14) 1_545 ? V5 O14 2.1294(13) 2_655 ? V5 O14 2.1338(13) 1_455 ? V6 O15 1.6106(15) . ? V6 O22 1.8116(15) . ? V6 O23 1.8410(14) . ? V6 O27 1.9794(13) . ? V6 O26 2.0257(14) . ? V6 O28 2.2432(13) . ? V6 V7 3.0655(5) 2_666 ? V6 V9 3.1090(5) . ? V7 O16 1.6107(14) 2_666 ? V7 O24 1.8196(14) . ? V7 O25 1.8435(14) . ? V7 O26 1.9999(14) 2_666 ? V7 O27 2.0086(14) 2_666 ? V7 O28 2.2400(13) . ? V7 V8 3.0901(5) . ? V8 O17 1.6042(16) . ? V8 O21 1.8414(16) . ? V8 O24 1.8666(14) . ? V8 O22 1.8996(15) . ? V8 O19 2.0308(15) . ? V8 O28 2.3175(13) . ? V8 V9 3.0641(5) . ? V8 V10 3.0708(5) . ? V9 O18 1.6116(16) . ? V9 O21 1.8259(15) . ? V9 O23 1.8617(14) . ? V9 O25 1.8909(14) . ? V9 O20 2.0500(15) . ? V9 O28 2.3001(13) . ? V9 V10 3.0661(5) 2_666 ? V10 O20 1.6822(14) 2_666 ? V10 O19 1.6874(14) . ? V10 O26 1.9320(13) 2_666 ? V10 O27 1.9394(13) . ? V10 O28 2.1236(13) 2_666 ? V10 O28 2.1289(13) . ? OW1 H1A 0.80(2) . ? OW1 H1B 0.79(2) . ? OW2 H2A 0.76(2) . ? OW2 H2B 0.82(2) . ? OW3 H3A 0.79(2) . ? OW3 H3B 0.81(2) . ? OW4 H4A 0.79(2) . ? OW4 H4B 0.82(2) . ? OW5 H5A 0.84(2) . ? OW5 H5B 0.84(2) . ? OW6 H6A 0.78(2) . ? OW6 H6B 0.72(2) . ? OW7 H7A 0.80(2) . ? OW7 H7B 0.78(2) . ? OW8 H8A 0.83(2) . ? OW8 H8B 0.79(2) . ? OW9 H9A 0.83(2) . ? OW9 H9B 0.75(2) . ? OW10 H10A 0.77(2) . ? OW10 H10B 0.81(2) . ? OW11 H11A 0.80(2) . ? OW11 H11B 0.80(2) . ? OW12 H12A 0.81(2) . ? OW12 H12B 0.82(2) . ? OW13 H13A 0.78(2) . ? OW13 H13B 0.88(2) . ? OW14 H14A 0.77(2) . ? OW14 H14B 0.84(2) . ? OW15 H15A 0.80(2) . ? OW15 H15B 0.79(2) . ? OW16 H16A 0.86(2) . ? OW16 H16B 0.79(2) . ? OW17 H17A 0.79(2) . ? OW17 H17B 0.82(2) . ? OW18 H18A 0.80(2) . ? OW18 H18B 0.87(2) . ? OW19 H19A 0.82(2) . ? OW19 H19B 0.80(2) . ? OW20 H20A 0.78(2) . ? OW20 H20B 0.74(2) . ? OW21 H21A 0.77(2) . ? OW21 H21B 0.79(2) . ? OW22 H22A 0.82(2) . ? OW22 H22B 0.73(2) . ? OW23 H23A 0.95(2) . ? OW23 H23B 0.94(2) . ? OW24 H24A 0.80(2) . ? OW24 H24B 0.78(2) . ? OW25 H25A 0.82(2) . ? OW25 H25B 0.79(2) . ? OW26 H26A 0.75(2) . ? OW26 H26B 0.80(2) . ? OW27 OW28 0.56(2) . ? OW27 H27A 0.76(2) . ? OW27 H27B 0.78(2) . ? OW28 H27A 0.84(2) . ? OW28 H27B 0.79(2) . ? OW29 OW30 0.740(6) . ? OW29 H29A 0.75(2) . ? OW29 H29B 0.82(2) . ? OW30 H29A 0.83(2) . ? OW30 H29B 0.82(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 OW5 Mg1 OW2 94.65(8) . . ? OW5 Mg1 OW3 175.75(8) . . ? OW2 Mg1 OW3 89.52(8) . . ? OW5 Mg1 OW4 89.59(8) . . ? OW2 Mg1 OW4 175.39(8) . . ? OW3 Mg1 OW4 86.21(8) . . ? OW5 Mg1 OW1 90.30(8) . . ? OW2 Mg1 OW1 91.44(8) . . ? OW3 Mg1 OW1 90.41(8) . . ? OW4 Mg1 OW1 90.35(8) . . ? OW5 Mg1 OW6 87.68(8) . . ? OW2 Mg1 OW6 87.28(8) . . ? OW3 Mg1 OW6 91.71(8) . . ? OW4 Mg1 OW6 91.09(8) . . ? OW1 Mg1 OW6 177.52(9) . . ? OW5 Mg1 H6B 84.9(8) . . ? OW2 Mg1 H6B 105.0(6) . . ? OW3 Mg1 H6B 93.3(8) . . ? OW4 Mg1 H6B 73.5(6) . . ? OW1 Mg1 H6B 163.1(6) . . ? OW6 Mg1 H6B 17.8(6) . . ? OW10 Mg2 OW12 177.00(10) 2_666 . ? OW10 Mg2 OW9 90.98(9) 2_666 1_565 ? OW12 Mg2 OW9 91.22(9) . 1_565 ? OW10 Mg2 OW8 87.70(9) 2_666 . ? OW12 Mg2 OW8 90.01(9) . . ? OW9 Mg2 OW8 176.84(9) 1_565 . ? OW10 Mg2 OW7 90.40(9) 2_666 . ? OW12 Mg2 OW7 91.46(9) . . ? OW9 Mg2 OW7 94.71(7) 1_565 . ? OW8 Mg2 OW7 88.17(8) . . ? OW10 Mg2 OW11 89.05(9) 2_666 2_666 ? OW12 Mg2 OW11 89.03(9) . 2_666 ? OW9 Mg2 OW11 86.79(7) 1_565 2_666 ? OW8 Mg2 OW11 90.32(8) . 2_666 ? OW7 Mg2 OW11 178.42(8) . 2_666 ? OW17 Mg3 OW16 91.93(10) . . ? OW17 Mg3 OW15 176.49(10) . . ? OW16 Mg3 OW15 91.03(9) . . ? OW17 Mg3 OW13 90.59(9) . . ? OW16 Mg3 OW13 85.27(10) . . ? OW15 Mg3 OW13 91.54(9) . . ? OW17 Mg3 OW18 89.80(10) . 2_666 ? OW16 Mg3 OW18 94.84(12) . 2_666 ? OW15 Mg3 OW18 88.06(10) . 2_666 ? OW13 Mg3 OW18 179.58(12) . 2_666 ? OW17 Mg3 OW14 89.35(10) . 2_656 ? OW16 Mg3 OW14 173.05(11) . 2_656 ? OW15 Mg3 OW14 87.94(9) . 2_656 ? OW13 Mg3 OW14 87.89(10) . 2_656 ? OW18 Mg3 OW14 91.99(11) 2_666 2_656 ? OW17 Mg3 H16A 94.9(9) . . ? OW16 Mg3 H16A 21.3(6) . . ? OW15 Mg3 H16A 87.1(9) . . ? OW13 Mg3 H16A 106.3(6) . . ? OW18 Mg3 H16A 73.8(6) 2_666 . ? OW14 Mg3 H16A 165.1(6) 2_656 . ? O1 V1 O9 103.42(8) 1_554 . ? O1 V1 O8 102.69(7) 1_554 1_455 ? O9 V1 O8 93.91(7) . 1_455 ? O1 V1 O13 98.15(7) 1_554 2_565 ? O9 V1 O13 156.61(6) . 2_565 ? O8 V1 O13 90.05(6) 1_455 2_565 ? O1 V1 O12 99.09(7) 1_554 . ? O9 V1 O12 90.41(6) . . ? O8 V1 O12 156.13(6) 1_455 . ? O13 V1 O12 77.23(6) 2_565 . ? O1 V1 O14 174.03(7) 1_554 1_455 ? O9 V1 O14 81.21(6) . 1_455 ? O8 V1 O14 80.55(6) 1_455 1_455 ? O13 V1 O14 76.71(5) 2_565 1_455 ? O12 V1 O14 76.93(5) . 1_455 ? O1 V1 V2 88.38(6) 1_554 1_554 ? O9 V1 V2 130.60(5) . 1_554 ? O8 V1 V2 130.52(5) 1_455 1_554 ? O13 V1 V2 40.48(4) 2_565 1_554 ? O12 V1 V2 40.19(4) . 1_554 ? O14 V1 V2 85.72(4) 1_455 1_554 ? O1 V1 V4 136.66(6) 1_554 . ? O9 V1 V4 33.41(5) . . ? O8 V1 V4 83.01(5) 1_455 . ? O13 V1 V4 125.00(4) 2_565 . ? O12 V1 V4 87.86(4) . . ? O14 V1 V4 48.30(3) 1_455 . ? V2 V1 V4 120.627(14) 1_554 . ? O2 V2 O11 102.60(8) . . ? O2 V2 O10 102.86(8) . . ? O11 V2 O10 94.40(7) . . ? O2 V2 O12 100.36(7) . 1_556 ? O11 V2 O12 155.09(6) . 1_556 ? O10 V2 O12 89.77(6) . 1_556 ? O2 V2 O13 99.84(7) . 2_566 ? O11 V2 O13 89.68(6) . 2_566 ? O10 V2 O13 155.43(6) . 2_566 ? O12 V2 O13 76.95(6) 1_556 2_566 ? O2 V2 O14 175.05(7) . 2_656 ? O11 V2 O14 80.36(6) . 2_656 ? O10 V2 O14 80.74(6) . 2_656 ? O12 V2 O14 76.10(5) 1_556 2_656 ? O13 V2 O14 76.08(5) 2_566 2_656 ? O2 V2 V1 90.32(6) . 1_556 ? O11 V2 V1 129.83(5) . 1_556 ? O10 V2 V1 129.96(5) . 1_556 ? O12 V2 V1 40.20(4) 1_556 1_556 ? O13 V2 V1 40.17(4) 2_566 1_556 ? O14 V2 V1 84.74(4) 2_656 1_556 ? O2 V2 V3 135.80(6) . 2_656 ? O11 V2 V3 83.51(5) . 2_656 ? O10 V2 V3 33.11(5) . 2_656 ? O12 V2 V3 86.77(4) 1_556 2_656 ? O13 V2 V3 124.13(4) 2_566 2_656 ? O14 V2 V3 48.08(3) 2_656 2_656 ? V1 V2 V3 119.394(14) 1_556 2_656 ? O3 V3 O7 104.41(8) . . ? O3 V3 O10 102.17(8) . 2_656 ? O7 V3 O10 91.10(7) . 2_656 ? O3 V3 O8 102.35(8) . . ? O7 V3 O8 90.53(7) . . ? O10 V3 O8 154.18(6) 2_656 . ? O3 V3 O5 99.14(7) . 2_665 ? O7 V3 O5 156.44(6) . 2_665 ? O10 V3 O5 84.59(6) 2_656 2_665 ? O8 V3 O5 83.68(6) . 2_665 ? O3 V3 O14 174.21(7) . . ? O7 V3 O14 81.36(6) . . ? O10 V3 O14 77.91(5) 2_656 . ? O8 V3 O14 76.87(5) . . ? O5 V3 O14 75.08(5) 2_665 . ? O3 V3 V5 130.48(6) . 2_655 ? O7 V3 V5 125.11(5) . 2_655 ? O10 V3 V5 79.20(5) 2_656 2_655 ? O8 V3 V5 78.83(5) . 2_655 ? O5 V3 V5 31.33(4) 2_665 2_655 ? O14 V3 V5 43.75(3) . 2_655 ? O3 V3 V4 137.27(6) . 1_655 ? O7 V3 V4 32.87(4) . 1_655 ? O10 V3 V4 84.27(5) 2_656 1_655 ? O8 V3 V4 83.21(5) . 1_655 ? O5 V3 V4 123.57(4) 2_665 1_655 ? O14 V3 V4 48.50(3) . 1_655 ? V5 V3 V4 92.247(13) 2_655 1_655 ? O3 V3 V2 134.65(6) . 2_656 ? O7 V3 V2 81.73(5) . 2_656 ? O10 V3 V2 32.51(4) 2_656 2_656 ? O8 V3 V2 122.71(4) . 2_656 ? O5 V3 V2 82.28(4) 2_665 2_656 ? O14 V3 V2 45.84(3) . 2_656 ? V5 V3 V2 61.552(12) 2_655 2_656 ? V4 V3 V2 60.598(12) 1_655 2_656 ? O4 V4 O7 103.66(8) . 1_455 ? O4 V4 O9 102.20(8) . . ? O7 V4 O9 91.80(7) 1_455 . ? O4 V4 O11 102.51(8) . 2_556 ? O7 V4 O11 91.22(7) 1_455 2_556 ? O9 V4 O11 153.63(6) . 2_556 ? O4 V4 O6 100.34(8) . . ? O7 V4 O6 156.00(6) 1_455 . ? O9 V4 O6 83.52(6) . . ? O11 V4 O6 83.13(6) 2_556 . ? O4 V4 O14 174.39(7) . 1_455 ? O7 V4 O14 81.95(6) 1_455 1_455 ? O9 V4 O14 77.23(5) . 1_455 ? O11 V4 O14 77.27(5) 2_556 1_455 ? O6 V4 O14 74.05(5) . 1_455 ? O4 V4 V3 137.05(7) . 1_455 ? O7 V4 V3 33.39(5) 1_455 1_455 ? O9 V4 V3 84.29(5) . 1_455 ? O11 V4 V3 83.92(5) 2_556 1_455 ? O6 V4 V3 122.61(4) . 1_455 ? O14 V4 V3 48.56(3) 1_455 1_455 ? O4 V4 V5 130.75(7) . . ? O7 V4 V5 125.59(5) 1_455 . ? O9 V4 V5 78.50(5) . . ? O11 V4 V5 78.47(5) 2_556 . ? O6 V4 V5 30.41(4) . . ? O14 V4 V5 43.64(3) 1_455 . ? V3 V4 V5 92.202(13) 1_455 . ? O4 V4 V1 134.47(7) . . ? O7 V4 V1 82.47(5) 1_455 . ? O9 V4 V1 32.31(4) . . ? O11 V4 V1 122.65(5) 2_556 . ? O6 V4 V1 81.07(4) . . ? O14 V4 V1 45.38(3) 1_455 . ? V3 V4 V1 60.664(12) 1_455 . ? V5 V4 V1 61.142(11) . . ? O6 V5 O5 107.45(7) . 1_545 ? O6 V5 O12 97.53(7) . . ? O5 V5 O12 97.69(6) 1_545 . ? O6 V5 O13 97.11(7) . 1_545 ? O5 V5 O13 96.95(6) 1_545 1_545 ? O12 V5 O13 155.13(6) . 1_545 ? O6 V5 O14 164.71(6) . 2_655 ? O5 V5 O14 87.83(6) 1_545 2_655 ? O12 V5 O14 80.36(5) . 2_655 ? O13 V5 O14 80.22(5) 1_545 2_655 ? O6 V5 O14 86.89(6) . 1_455 ? O5 V5 O14 165.65(6) 1_545 1_455 ? O12 V5 O14 80.46(5) . 1_455 ? O13 V5 O14 80.38(5) 1_545 1_455 ? O14 V5 O14 77.83(6) 2_655 1_455 ? O6 V5 V3 146.26(5) . 2_655 ? O5 V5 V3 38.81(5) 1_545 2_655 ? O12 V5 V3 89.24(4) . 2_655 ? O13 V5 V3 89.66(4) 1_545 2_655 ? O14 V5 V3 49.03(4) 2_655 2_655 ? O14 V5 V3 126.85(4) 1_455 2_655 ? O6 V5 V4 38.19(5) . . ? O5 V5 V4 145.64(5) 1_545 . ? O12 V5 V4 89.63(4) . . ? O13 V5 V4 89.56(4) 1_545 . ? O14 V5 V4 126.52(4) 2_655 . ? O14 V5 V4 48.70(4) 1_455 . ? V3 V5 V4 175.547(14) 2_655 . ? O15 V6 O22 102.79(8) . . ? O15 V6 O23 102.04(7) . . ? O22 V6 O23 94.72(7) . . ? O15 V6 O27 100.23(7) . . ? O22 V6 O27 91.47(6) . . ? O23 V6 O27 154.92(6) . . ? O15 V6 O26 99.93(7) . . ? O22 V6 O26 155.98(6) . . ? O23 V6 O26 88.07(6) . . ? O27 V6 O26 76.82(6) . . ? O15 V6 O28 175.40(7) . . ? O22 V6 O28 81.04(6) . . ? O23 V6 O28 80.03(6) . . ? O27 V6 O28 76.97(5) . . ? O26 V6 O28 75.95(5) . . ? O15 V6 V7 90.36(6) . 2_666 ? O22 V6 V7 131.57(5) . 2_666 ? O23 V6 V7 128.16(5) . 2_666 ? O27 V6 V7 40.11(4) . 2_666 ? O26 V6 V7 40.09(4) . 2_666 ? O28 V6 V7 85.16(4) . 2_666 ? O15 V6 V9 134.90(6) . . ? O22 V6 V9 83.17(5) . . ? O23 V6 V9 33.10(4) . . ? O27 V6 V9 124.51(4) . . ? O26 V6 V9 86.36(4) . . ? O28 V6 V9 47.59(3) . . ? V7 V6 V9 119.139(14) 2_666 . ? O16 V7 O24 102.85(7) 2_666 . ? O16 V7 O25 103.22(7) 2_666 . ? O24 V7 O25 94.64(7) . . ? O16 V7 O26 99.30(7) 2_666 2_666 ? O24 V7 O26 90.46(6) . 2_666 ? O25 V7 O26 155.14(6) . 2_666 ? O16 V7 O27 98.93(7) 2_666 2_666 ? O24 V7 O27 156.27(6) . 2_666 ? O25 V7 O27 89.39(6) . 2_666 ? O26 V7 O27 76.75(5) 2_666 2_666 ? O16 V7 O28 174.02(7) 2_666 . ? O24 V7 O28 81.48(6) . . ? O25 V7 O28 80.34(5) . . ? O26 V7 O28 76.38(5) 2_666 . ? O27 V7 O28 76.16(5) 2_666 . ? O16 V7 V6 89.13(6) 2_666 2_666 ? O24 V7 V6 131.17(5) . 2_666 ? O25 V7 V6 128.80(5) . 2_666 ? O26 V7 V6 40.72(4) 2_666 2_666 ? O27 V7 V6 39.41(4) 2_666 2_666 ? O28 V7 V6 84.90(4) . 2_666 ? O16 V7 V8 136.27(6) 2_666 . ? O24 V7 V8 33.52(4) . . ? O25 V7 V8 83.80(4) . . ? O26 V7 V8 87.20(4) 2_666 . ? O27 V7 V8 124.51(4) 2_666 . ? O28 V7 V8 48.38(3) . . ? V6 V7 V8 120.153(15) 2_666 . ? O17 V8 O21 103.77(8) . . ? O17 V8 O24 103.00(8) . . ? O21 V8 O24 91.74(7) . . ? O17 V8 O22 100.62(8) . . ? O21 V8 O22 90.03(7) . . ? O24 V8 O22 155.15(6) . . ? O17 V8 O19 100.14(8) . . ? O21 V8 O19 155.99(6) . . ? O24 V8 O19 84.97(6) . . ? O22 V8 O19 83.42(6) . . ? O17 V8 O28 174.56(7) . . ? O21 V8 O28 81.36(6) . . ? O24 V8 O28 78.44(5) . . ? O22 V8 O28 77.33(5) . . ? O19 V8 O28 74.68(5) . . ? O17 V8 V9 136.92(7) . . ? O21 V8 V9 33.17(5) . . ? O24 V8 V9 84.85(5) . . ? O22 V8 V9 83.15(5) . . ? O19 V8 V9 122.85(4) . . ? O28 V8 V9 48.18(3) . . ? O17 V8 V10 130.99(7) . . ? O21 V8 V10 125.18(5) . . ? O24 V8 V10 79.86(5) . . ? O22 V8 V10 78.90(5) . . ? O19 V8 V10 30.86(4) . . ? O28 V8 V10 43.83(3) . . ? V9 V8 V10 92.009(12) . . ? O17 V8 V7 135.53(6) . . ? O21 V8 V7 82.39(5) . . ? O24 V8 V7 32.57(4) . . ? O22 V8 V7 123.60(4) . . ? O19 V8 V7 82.13(4) . . ? O28 V8 V7 46.26(3) . . ? V9 V8 V7 61.076(12) . . ? V10 V8 V7 61.918(12) . . ? O18 V9 O21 104.26(8) . . ? O18 V9 O23 101.72(8) . . ? O21 V9 O23 92.43(7) . . ? O18 V9 O25 101.45(7) . . ? O21 V9 O25 90.88(7) . . ? O23 V9 O25 155.00(6) . . ? O18 V9 O20 98.77(7) . . ? O21 V9 O20 156.94(6) . . ? O23 V9 O20 83.96(6) . . ? O25 V9 O20 83.35(6) . . ? O18 V9 O28 173.57(7) . . ? O21 V9 O28 82.16(6) . . ? O23 V9 O28 78.10(5) . . ? O25 V9 O28 77.81(5) . . ? O20 V9 O28 74.80(5) . . ? O18 V9 V8 137.75(6) . . ? O21 V9 V8 33.49(5) . . ? O23 V9 V8 85.35(5) . . ? O25 V9 V8 83.82(4) . . ? O20 V9 V8 123.46(4) . . ? O28 V9 V8 48.67(3) . . ? O18 V9 V10 129.78(6) . 2_666 ? O21 V9 V10 125.95(5) . 2_666 ? O23 V9 V10 78.94(5) . 2_666 ? O25 V9 V10 79.08(4) . 2_666 ? O20 V9 V10 31.01(4) . 2_666 ? O28 V9 V10 43.79(3) . 2_666 ? V8 V9 V10 92.460(13) . 2_666 ? O18 V9 V6 134.33(6) . . ? O21 V9 V6 82.18(5) . . ? O23 V9 V6 32.69(4) . . ? O25 V9 V6 123.87(4) . . ? O20 V9 V6 82.61(4) . . ? O28 V9 V6 46.06(3) . . ? V8 V9 V6 60.762(12) . . ? V10 V9 V6 62.136(12) 2_666 . ? O20 V10 O19 107.47(7) 2_666 . ? O20 V10 O26 97.26(6) 2_666 2_666 ? O19 V10 O26 96.98(6) . 2_666 ? O20 V10 O27 97.17(6) 2_666 . ? O19 V10 O27 97.21(6) . . ? O26 V10 O27 155.69(6) 2_666 . ? O20 V10 O28 87.44(6) 2_666 2_666 ? O19 V10 O28 165.08(6) . 2_666 ? O26 V10 O28 80.79(5) 2_666 2_666 ? O27 V10 O28 80.42(5) . 2_666 ? O20 V10 O28 165.49(6) 2_666 . ? O19 V10 O28 87.04(6) . . ? O26 V10 O28 80.51(5) 2_666 . ? O27 V10 O28 80.63(5) . . ? O28 V10 O28 78.05(6) 2_666 . ? O20 V10 V9 38.90(5) 2_666 2_666 ? O19 V10 V9 146.37(5) . 2_666 ? O26 V10 V9 89.20(4) 2_666 2_666 ? O27 V10 V9 89.83(4) . 2_666 ? O28 V10 V9 48.55(4) 2_666 2_666 ? O28 V10 V9 126.59(4) . 2_666 ? O20 V10 V8 145.59(5) 2_666 . ? O19 V10 V8 38.12(5) . . ? O26 V10 V8 88.95(4) 2_666 . ? O27 V10 V8 90.13(4) . . ? O28 V10 V8 126.97(4) 2_666 . ? O28 V10 V8 48.92(4) . . ? V9 V10 V8 175.419(14) 2_666 . ? V5 O5 V3 109.85(7) 1_565 2_665 ? V5 O6 V4 111.40(7) . . ? V4 O7 V3 113.74(7) 1_655 . ? V1 O8 V3 114.90(7) 1_655 . ? V1 O9 V4 114.28(7) . . ? V2 O10 V3 114.38(7) . 2_656 ? V2 O11 V4 114.90(7) . 2_556 ? V5 O12 V2 108.00(6) . 1_554 ? V5 O12 V1 107.05(6) . . ? V2 O12 V1 99.61(6) 1_554 . ? V5 O13 V1 107.33(6) 1_565 2_565 ? V5 O13 V2 107.80(6) 1_565 2_566 ? V1 O13 V2 99.35(6) 2_565 2_566 ? V5 O14 V5 102.17(6) 2_655 1_655 ? V5 O14 V1 93.18(5) 2_655 1_655 ? V5 O14 V1 92.84(5) 1_655 1_655 ? V5 O14 V2 92.90(5) 2_655 2_656 ? V5 O14 V2 93.05(5) 1_655 2_656 ? V1 O14 V2 170.46(7) 1_655 2_656 ? V5 O14 V4 170.17(7) 2_655 1_655 ? V5 O14 V4 87.66(5) 1_655 1_655 ? V1 O14 V4 86.33(5) 1_655 1_655 ? V2 O14 V4 86.42(5) 2_656 1_655 ? V5 O14 V3 87.22(5) 2_655 . ? V5 O14 V3 170.60(7) 1_655 . ? V1 O14 V3 86.88(5) 1_655 . ? V2 O14 V3 86.08(5) 2_656 . ? V4 O14 V3 82.94(5) 1_655 . ? V10 O19 V8 111.02(7) . . ? V10 O20 V9 110.09(7) 2_666 . ? V9 O21 V8 113.34(8) . . ? V6 O22 V8 114.54(7) . . ? V6 O23 V9 114.21(7) . . ? V7 O24 V8 113.91(7) . . ? V7 O25 V9 113.72(7) . . ? V10 O26 V7 107.41(6) 2_666 2_666 ? V10 O26 V6 107.24(6) 2_666 . ? V7 O26 V6 99.19(6) 2_666 . ? V10 O27 V6 107.15(6) . . ? V10 O27 V7 107.32(6) . 2_666 ? V6 O27 V7 100.47(6) . 2_666 ? V10 O28 V10 101.95(6) 2_666 . ? V10 O28 V7 93.54(5) 2_666 . ? V10 O28 V7 92.97(5) . . ? V10 O28 V6 93.70(5) 2_666 . ? V10 O28 V6 92.27(5) . . ? V7 O28 V6 170.00(7) . . ? V10 O28 V9 87.66(5) 2_666 . ? V10 O28 V9 170.36(7) . . ? V7 O28 V9 87.05(5) . . ? V6 O28 V9 86.35(5) . . ? V10 O28 V8 170.78(7) 2_666 . ? V10 O28 V8 87.25(5) . . ? V7 O28 V8 85.36(5) . . ? V6 O28 V8 86.39(5) . . ? V9 O28 V8 83.14(5) . . ? Mg1 OW1 H1A 128(2) . . ? Mg1 OW1 H1B 125(2) . . ? H1A OW1 H1B 105(3) . . ? Mg1 OW2 H2A 118(2) . . ? Mg1 OW2 H2B 114(2) . . ? H2A OW2 H2B 107(3) . . ? Mg1 OW3 H3A 126(2) . . ? Mg1 OW3 H3B 124(2) . . ? H3A OW3 H3B 109(3) . . ? Mg1 OW4 H4A 123(2) . . ? Mg1 OW4 H4B 120(2) . . ? H4A OW4 H4B 106(2) . . ? Mg1 OW5 H5A 135(2) . . ? Mg1 OW5 H5B 119(2) . . ? H5A OW5 H5B 99(2) . . ? Mg1 OW6 H6A 118(2) . . ? Mg1 OW6 H6B 99(3) . . ? H6A OW6 H6B 118(3) . . ? Mg2 OW7 H7A 117(2) . . ? Mg2 OW7 H7B 120(2) . . ? H7A OW7 H7B 108(3) . . ? Mg2 OW8 H8A 123(2) . . ? Mg2 OW8 H8B 122(2) . . ? H8A OW8 H8B 105(3) . . ? Mg2 OW9 H9A 128(2) 1_545 . ? Mg2 OW9 H9B 125(2) 1_545 . ? H9A OW9 H9B 107(3) . . ? Mg2 OW10 H10A 130(2) 2_666 . ? Mg2 OW10 H10B 120(2) 2_666 . ? H10A OW10 H10B 110(3) . . ? Mg2 OW11 H11A 114(2) 2_666 . ? Mg2 OW11 H11B 116(2) 2_666 . ? H11A OW11 H11B 104(2) . . ? Mg2 OW12 H12A 123(2) . . ? Mg2 OW12 H12B 125(2) . . ? H12A OW12 H12B 105(3) . . ? Mg3 OW13 H13A 120(2) . . ? Mg3 OW13 H13B 126(2) . . ? H13A OW13 H13B 101(3) . . ? Mg3 OW14 H14A 108(3) 2_656 . ? Mg3 OW14 H14B 144(2) 2_656 . ? H14A OW14 H14B 108(3) . . ? Mg3 OW15 H15A 129(2) . . ? Mg3 OW15 H15B 123(2) . . ? H15A OW15 H15B 108(3) . . ? Mg3 OW16 H16A 99(2) . . ? Mg3 OW16 H16B 135(3) . . ? H16A OW16 H16B 106(3) . . ? Mg3 OW17 H17A 131(2) . . ? Mg3 OW17 H17B 119(2) . . ? H17A OW17 H17B 110(3) . . ? Mg3 OW18 H18A 113(3) 2_666 . ? Mg3 OW18 H18B 130(3) 2_666 . ? H18A OW18 H18B 98(3) . . ? H19A OW19 H19B 108(3) . . ? H20A OW20 H20B 112(3) . . ? H21A OW21 H21B 112(3) . . ? H22A OW22 H22B 115(3) . . ? H23A OW23 H23B 85(2) . . ? H24A OW24 H24B 114(4) . . ? H25A OW25 H25B 111(3) . . ? H26A OW26 H26B 121(4) . . ? OW28 OW27 H27A 77(3) . . ? OW28 OW27 H27B 70(3) . . ? H27A OW27 H27B 113(3) . . ? OW27 OW28 H27A 62(3) . . ? OW27 OW28 H27B 68(3) . . ? H27A OW28 H27B 104(3) . . ? OW30 OW29 H29A 67(3) . . ? OW30 OW29 H29B 63(2) . . ? H29A OW29 H29B 112(4) . . ? OW29 OW30 H29A 57(2) . . ? OW29 OW30 H29B 63(2) . . ? H29A OW30 H29B 104(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A OW1 H1A O13 0.80(2) 1.96(2) 2.759(2) 173(3) . OW1 H1B OW7 0.79(2) 2.47(2) 3.209(3) 155(3) . OW2 H2A O1 0.76(2) 2.00(2) 2.736(2) 162(3) 1_554 OW2 H2B O8 0.82(2) 1.83(2) 2.645(2) 175(3) 2_665 OW3 H3A O10 0.79(2) 1.97(2) 2.751(2) 170(3) 2_666 OW3 H3B O5 0.81(2) 2.16(2) 2.960(2) 168(3) . OW4 H4A O16 0.79(2) 2.08(2) 2.793(2) 151(3) . OW4 H4B OW21 0.82(2) 1.90(2) 2.710(3) 172(3) 2_666 OW5 H5A O9 0.84(2) 1.90(2) 2.732(2) 178(3) . OW5 H5B OW20 0.84(2) 1.86(2) 2.685(3) 168(3) . OW6 H6A OW27 0.78(2) 2.15(3) 2.873(19) 154(3) 2_665 OW7 H7A OW19 0.80(2) 1.95(2) 2.747(3) 174(3) 2_566 OW7 H7B O11 0.78(2) 1.98(2) 2.738(2) 163(3) 2_566 OW8 H8A OW26 0.83(2) 1.95(2) 2.774(3) 172(3) . OW8 H8B O27 0.79(2) 2.01(2) 2.791(2) 171(3) . OW9 H9A O23 0.83(2) 1.88(2) 2.709(2) 172(3) . OW9 H9B O4 0.75(2) 2.07(2) 2.821(2) 173(3) . OW10 H10A OW22 0.77(2) 1.98(2) 2.737(3) 169(3) 2_656 OW10 H10B OW4 0.81(2) 2.07(2) 2.879(3) 176(3) 2_666 OW11 H11A O18 0.80(2) 2.11(2) 2.862(2) 159(3) 2_656 OW11 H11B O25 0.80(2) 1.95(2) 2.730(2) 167(3) . OW12 H12A O17 0.81(2) 2.62(3) 3.132(3) 123(3) 2_566 OW12 H12A OW23 0.81(2) 2.10(2) 2.870(3) 161(3) . OW12 H12B OW25 0.82(2) 1.91(2) 2.719(4) 173(3) . OW13 H13A O23 0.78(2) 2.37(3) 2.971(2) 134(3) . OW13 H13A O26 0.78(2) 2.43(2) 3.172(3) 158(3) . OW13 H13B OW11 0.88(2) 2.06(2) 2.927(3) 168(3) 2_656 OW14 H14A OW21 0.77(2) 2.01(3) 2.745(3) 161(3) . OW14 H14B O25 0.84(2) 2.11(2) 2.906(3) 159(3) . OW15 H15A O17 0.80(2) 2.01(2) 2.780(2) 164(3) 1_655 OW15 H15B O18 0.79(2) 2.03(2) 2.803(3) 166(3) 2_656 OW16 H16B O19 0.79(2) 2.62(3) 3.204(3) 132(3) 2_666 OW16 H16B O24 0.79(2) 2.34(3) 3.036(2) 149(3) 2_666 OW16 H16B O26 0.79(2) 2.40(3) 3.027(3) 138(3) . OW17 H17A O7 0.79(2) 2.06(3) 2.760(2) 149(4) . OW17 H17B OW22 0.82(2) 2.01(2) 2.825(3) 176(4) . OW18 H18A O4 0.80(2) 2.45(3) 3.074(3) 136(4) 2_566 OW18 H18B O22 0.87(2) 1.98(3) 2.831(3) 169(4) 2_566 OW19 H19A OW29 0.82(2) 1.91(2) 2.719(7) 171(3) 2_666 OW19 H19A OW30 0.82(2) 2.02(2) 2.787(7) 157(3) 2_666 OW19 H19B O24 0.80(2) 2.15(2) 2.938(2) 168(3) . OW20 H20A OW29 0.78(2) 2.09(3) 2.837(8) 161(4) . OW20 H20A OW30 0.78(2) 1.96(2) 2.728(7) 170(4) . OW20 H20B O15 0.74(2) 2.13(2) 2.813(3) 154(4) . OW21 H21A O10 0.77(2) 2.48(3) 3.121(2) 142(3) . OW21 H21A O11 0.77(2) 2.47(3) 3.080(2) 138(3) . OW21 H21B OW19 0.79(2) 1.96(2) 2.750(3) 172(3) . OW22 H22A OW20 0.82(2) 2.02(3) 2.745(3) 148(4) . OW22 H22B O3 0.73(2) 2.59(4) 2.993(3) 117(4) . OW23 H23A O19 0.95(2) 2.63(4) 3.271(3) 126(3) . OW23 H23A O22 0.95(2) 2.05(3) 2.871(3) 144(4) . OW23 H23B O17 0.94(2) 2.42(4) 2.907(4) 112(3) 2_566 OW24 H24A O1 0.80(2) 2.65(4) 3.254(3) 135(4) . OW24 H24B O8 0.78(2) 2.40(3) 3.131(3) 158(4) 2_666 OW24 H24B O9 0.78(2) 2.56(4) 3.121(3) 130(4) 2_566 OW25 H25B OW18 0.79(2) 2.40(3) 3.114(4) 150(4) 2_576 OW26 H26A OW23 0.75(2) 2.59(4) 3.038(4) 120(4) . OW26 H26B O4 0.80(2) 2.54(3) 3.260(3) 150(4) . OW26 H26B O15 0.80(2) 2.53(4) 3.023(3) 121(4) . OW27 H27A O12 0.76(2) 2.10(2) 2.770(12) 147(3) . OW28 H27A O12 0.84(2) 2.10(2) 2.929(14) 171(4) . OW27 H27B O3 0.78(2) 2.61(3) 3.355(13) 160(3) . OW28 H27B O3 0.79(2) 2.61(3) 3.125(19) 124(4) . OW29 H29A OW20 0.75(2) 2.10(2) 2.837(8) 169(4) . OW30 H29A OW20 0.83(2) 2.10(2) 2.728(7) 133(3) . OW29 H29B OW24 0.82(2) 2.11(2) 2.764(8) 137(4) 2_666 OW30 H29B OW24 0.82(2) 2.11(2) 2.850(9) 150(4) 2_666 _refine_diff_density_max 0.650 _refine_diff_density_min -0.682 _refine_diff_density_rms 0.141 _shelx_res_file ; TITL PMA-BR-003 pma-br-003.res created by SHELXL-2016/6 at 21:01:28 on 23-Jun-2018 CELL 0.71075 10.55660 10.75660 21.35550 90.01460 97.79460 104.33700 ZERR 2 0.00019 0.00021 0.00150 0.00630 0.00690 0.00730 LATT 1 SFAC H O MG V UNIT 112 112 6 20 L.S. 8 OMIT -4 12 17 OMIT 2 -3 5 OMIT -3 3 7 FMAP 2 PLAN 20 HTAB BOND $H ACTA HTAB OW1 O13 HTAB OW1 OW7 EQIV $1 x, y, z-1 HTAB OW2 O1_$1 EQIV $2 -x+1, -y+1, -z HTAB OW2 O8_$2 EQIV $3 -x+1, -y+1, -z+1 HTAB OW3 O10_$3 HTAB OW3 O5 HTAB OW4 O16 HTAB OW4 OW21_$3 HTAB OW5 O9 HTAB OW5 OW20 HTAB OW6 OW27_$2 EQIV $4 -x, -y+1, -z+1 HTAB OW7 OW19_$4 HTAB OW7 O11_$4 HTAB OW8 OW26 HTAB OW8 O27 HTAB OW9 O23 HTAB OW9 O4 EQIV $5 -x+1, -y, -z+1 HTAB OW10 OW22_$5 HTAB OW10 OW4_$3 HTAB OW11 O18_$5 HTAB OW11 O25 HTAB OW12 O17_$4 HTAB OW12 OW23 HTAB OW12 OW25 HTAB OW13 O23 HTAB OW13 O26 HTAB OW13 OW11_$5 HTAB OW14 OW21 HTAB OW14 O25 EQIV $6 x+1, y, z HTAB OW15 O17_$6 HTAB OW15 O18_$5 HTAB OW16 O19_$3 HTAB OW16 O24_$3 HTAB OW16 O26 HTAB OW17 O7 HTAB OW17 OW22 HTAB OW18 O4_$4 HTAB OW18 O22_$4 HTAB OW19 OW29_$3 HTAB OW19 OW30_$3 HTAB OW19 O24 HTAB OW20 OW29 HTAB OW20 OW30 HTAB OW20 O15 HTAB OW21 O10 HTAB OW21 O11 HTAB OW21 OW19 HTAB OW22 OW20 HTAB OW22 O3 HTAB OW23 O19 HTAB OW23 O22 HTAB OW23 O17_$4 HTAB OW24 O1 HTAB OW24 O8_$3 HTAB OW24 O9_$4 EQIV $7 -x, -y+2, -z+1 HTAB OW25 OW18_$7 HTAB OW26 OW23 HTAB OW26 O4 HTAB OW26 O15 HTAB OW27 O12 HTAB OW28 O12 HTAB OW27 O3 HTAB OW28 O3 HTAB OW29 OW20 HTAB OW30 OW20 HTAB OW29 OW24_$3 HTAB OW30 OW24_$3 DFIX 0.82 0.03 OW1 H1a OW1 H1b OW2 H2a OW2 H2b OW3 H3a OW3 H3b DFIX 0.82 0.03 OW4 H4a OW4 H4b OW5 H5a OW5 H5b OW6 H6a OW6 H6b DFIX 0.82 0.03 OW7 H7a OW7 H7b OW8 H8a OW8 H8b OW9 H9a OW9 H9b DFIX 0.82 0.03 OW10 H10a OW10 H10b OW11 H11a OW11 H11b DFIX 0.82 0.03 OW12 H12a OW12 H12b OW13 H13a OW13 H13b DFIX 0.82 0.03 OW14 H14a OW14 H14b OW15 H15a OW15 H15b DFIX 0.82 0.03 OW16 H16a OW16 H16b OW17 H17a OW17 H17b DFIX 0.82 0.03 OW18 H18a OW18 H18b OW19 H19a OW19 H19b DFIX 0.82 0.03 OW20 H20a OW20 H20b OW21 H21a OW21 H21b DFIX 0.82 0.03 OW22 H22a OW22 H22b OW23 H23a OW23 H23b DFIX 0.82 0.03 OW24 H24a OW24 H24b OW25 H25a OW25 H25b DFIX 0.82 0.03 OW26 H26a OW26 H26b DFIX 0.82 0.03 OW27 H27a OW27 H27b OW28 H27a OW28 H27b DFIX 0.82 0.03 OW29 H29a OW29 H29b OW30 H29a OW30 H29b DFIX 1.30 0.03 H1a H1b H2a H2b H3a H3b H4a H4b H5a H5b DFIX 1.30 0.03 H6a H6b H7a H7b H8a H8b H9a H9b H10a H10b DFIX 1.30 0.03 H11a H11b H12a H12b H13a H13b H14a H14b H15a H15b DFIX 1.30 0.03 H16a H16b H17a H17b H18a H18b H19a H19b H20a H20b DFIX 1.30 0.03 H21a H21b H22a H22b H23a H23b H24a H24b DFIX 1.30 0.03 H25a H25b H26a H26b H27a H27b H29a H29b SIZE 0.260 0.230 0.200 WGHT 0.047000 0.889400 FVAR 0.62877 0.49557 0.52978 MG1 3 0.369166 0.641933 0.110231 11.00000 0.02488 0.02422 = 0.03008 0.00401 -0.00273 0.00425 MG2 3 0.238617 0.858436 0.312923 11.00000 0.02706 0.02560 = 0.02655 0.00124 -0.00138 0.00842 MG3 3 0.759330 0.184507 0.343059 11.00000 0.03171 0.03311 = 0.03451 -0.00635 0.00804 0.00950 V1 4 0.015201 0.248877 0.022606 11.00000 0.02224 0.01562 = 0.02573 0.00174 0.00294 0.00437 V2 4 0.125722 0.148324 0.913768 11.00000 0.02300 0.01963 = 0.02435 0.00620 0.00645 0.00503 V3 4 0.755138 0.088951 0.066741 11.00000 0.02096 0.02608 = 0.02807 0.00368 0.00632 0.00860 V4 4 0.020953 0.117606 0.152055 11.00000 0.02915 0.02639 = 0.01974 -0.00028 0.00011 0.00926 V5 4 0.143320 0.014736 0.045810 11.00000 0.01570 0.01813 = 0.02184 0.00239 -0.00074 0.00384 V6 4 0.343547 0.378773 0.395727 11.00000 0.02310 0.02027 = 0.01790 -0.00090 -0.00155 0.00494 V7 4 0.422760 0.386891 0.606697 11.00000 0.02183 0.02296 = 0.01703 0.00331 0.00272 0.00622 V8 4 0.174822 0.350689 0.506606 11.00000 0.01758 0.02826 = 0.02792 0.00272 0.00145 0.00339 V9 4 0.362148 0.176411 0.498231 11.00000 0.02657 0.01774 = 0.02603 0.00190 0.00100 0.00400 V10 4 0.398734 0.594122 0.503244 11.00000 0.01847 0.01831 = 0.01775 0.00048 0.00155 0.00762 O1 2 0.065217 0.391424 0.997793 11.00000 0.03548 0.01889 = 0.04377 0.00405 0.00604 0.00492 O2 2 0.175248 0.291835 0.890611 11.00000 0.03956 0.02497 = 0.04075 0.01215 0.01368 0.00609 O3 2 0.614151 0.115410 0.072568 11.00000 0.02657 0.04077 = 0.04379 0.00476 0.00964 0.01443 O4 2 0.082834 0.165496 0.223585 11.00000 0.04994 0.04383 = 0.02494 -0.00489 -0.00654 0.01854 O5 2 0.279896 0.976700 0.025650 11.00000 0.01819 0.02598 = 0.02956 0.00308 0.00092 0.00653 O6 2 0.178882 0.068796 0.121532 11.00000 0.02343 0.02767 = 0.02481 -0.00093 -0.00325 0.00707 O7 2 0.852744 0.136809 0.145530 11.00000 0.02918 0.03078 = 0.02396 0.00138 0.00697 0.01240 O8 2 0.844311 0.241621 0.033571 11.00000 0.02333 0.02221 = 0.02973 0.00378 0.00381 0.00896 O9 2 0.075651 0.266366 0.106939 11.00000 0.02653 0.02142 = 0.02776 -0.00373 -0.00091 0.00431 O10 2 0.272396 0.084714 0.914623 11.00000 0.02176 0.02578 = 0.03117 0.00663 0.00828 0.00547 O11 2 0.039303 0.060614 0.840625 11.00000 0.03180 0.02808 = 0.02065 0.00593 0.00448 0.00970 O12 2 0.167010 0.178838 0.007306 11.00000 0.01700 0.01770 = 0.02501 0.00191 0.00157 0.00167 O13 2 0.048291 0.842843 0.061192 11.00000 0.01986 0.01872 = 0.02252 0.00461 0.00102 0.00580 O14 2 0.951635 0.045223 0.047569 11.00000 0.01896 0.01735 = 0.02163 0.00295 0.00265 0.00424 O15 2 0.314753 0.374030 0.319631 11.00000 0.03763 0.03449 = 0.02061 -0.00194 -0.00218 0.00891 O16 2 0.546840 0.607772 0.317236 11.00000 0.03361 0.03642 = 0.02096 0.00589 0.00383 0.01154 O17 2 0.019842 0.332612 0.508233 11.00000 0.02030 0.04404 = 0.04430 0.00506 0.00340 0.00546 O18 2 0.353705 0.024765 0.496280 11.00000 0.04286 0.02111 = 0.03894 0.00251 0.00210 0.00623 O19 2 0.235008 0.545188 0.506198 11.00000 0.02038 0.02621 = 0.02675 0.00203 0.00335 0.01004 O20 2 0.560740 0.244409 0.495830 11.00000 0.02525 0.02098 = 0.02460 0.00005 0.00206 0.00976 O21 2 0.193123 0.185095 0.502942 11.00000 0.02520 0.02414 = 0.03340 0.00359 0.00196 0.00185 O22 2 0.181091 0.362916 0.418292 11.00000 0.02143 0.02771 = 0.02536 0.00101 -0.00300 0.00527 O23 2 0.347678 0.211882 0.412607 11.00000 0.03069 0.02002 = 0.02402 -0.00176 -0.00220 0.00563 O24 2 0.245473 0.370781 0.592063 11.00000 0.02205 0.03021 = 0.02401 0.00481 0.00600 0.00717 O25 2 0.410536 0.217669 0.585699 11.00000 0.02554 0.02199 = 0.02410 0.00566 0.00354 0.00633 O26 2 0.543556 0.424961 0.408289 11.00000 0.02309 0.02183 = 0.01702 0.00077 0.00277 0.00892 O27 2 0.390810 0.566652 0.412888 11.00000 0.01944 0.01954 = 0.01779 0.00080 -0.00062 0.00694 O28 2 0.399322 0.396394 0.501106 11.00000 0.01955 0.01887 = 0.01920 0.00142 0.00198 0.00538 OW1 2 0.207782 0.708219 0.129646 11.00000 0.03878 0.05149 = 0.03582 0.00916 0.00217 0.02471 H1A 1 0.164539 0.746894 0.107156 11.00000 -1.20000 H1B 1 0.189173 0.715601 0.164011 11.00000 -1.20000 OW2 2 0.283816 0.593596 0.018630 11.00000 0.03861 0.02648 = 0.04167 0.00350 -0.01266 0.00668 H2A 1 0.234237 0.528440 0.012012 11.00000 -1.20000 H2B 1 0.248465 0.647433 0.001754 11.00000 -1.20000 OW3 2 0.459449 0.822110 0.082328 11.00000 0.02617 0.02980 = 0.05629 0.01484 -0.00170 0.00127 H3A 1 0.534843 0.847825 0.078779 11.00000 -1.20000 H3B 1 0.419821 0.873563 0.068028 11.00000 -1.20000 OW4 2 0.467556 0.702501 0.200596 11.00000 0.03613 0.04064 = 0.02722 0.00774 -0.00353 0.00564 H4A 1 0.466564 0.656373 0.229231 11.00000 -1.20000 H4B 1 0.541673 0.750897 0.205272 11.00000 -1.20000 OW5 2 0.288750 0.467195 0.144092 11.00000 0.03015 0.02882 = 0.05374 0.01166 -0.00578 0.00029 H5A 1 0.223900 0.405971 0.131770 11.00000 -1.20000 H5B 1 0.339019 0.425315 0.162920 11.00000 -1.20000 OW6 2 0.525980 0.567345 0.089645 11.00000 0.03339 0.04825 = 0.04592 0.00479 0.00603 0.01195 H6A 1 0.562448 0.594983 0.061400 11.00000 -1.20000 H6B 1 0.563268 0.573936 0.120750 11.00000 -1.20000 OW7 2 0.077362 0.795910 0.243926 11.00000 0.02915 0.03548 = 0.03834 0.01010 -0.00578 0.00610 H7A 1 0.009964 0.756377 0.255308 11.00000 -1.20000 H7B 1 0.059803 0.842477 0.218110 11.00000 -1.20000 OW8 2 0.267065 0.675832 0.311243 11.00000 0.04926 0.03048 = 0.04090 0.00301 -0.01127 0.01706 H8A 1 0.214831 0.615066 0.290249 11.00000 -1.20000 H8B 1 0.294940 0.644698 0.341826 11.00000 -1.20000 OW9 2 0.221184 0.043463 0.316466 11.00000 0.05148 0.02740 = 0.03691 -0.00570 -0.01540 0.01700 H9A 1 0.256985 0.100198 0.344305 11.00000 -1.20000 H9B 1 0.178715 0.072532 0.292603 11.00000 -1.20000 OW10 2 0.639806 0.097908 0.755023 11.00000 0.05724 0.03368 = 0.05144 0.00334 0.02459 0.01032 H10A 1 0.618778 0.034725 0.772308 11.00000 -1.20000 H10B 1 0.609950 0.152231 0.769143 11.00000 -1.20000 OW11 2 0.595875 0.082538 0.617672 11.00000 0.03472 0.04387 = 0.03029 -0.00134 -0.00548 0.01754 H11A 1 0.613134 0.072208 0.583186 11.00000 -1.20000 H11B 1 0.548646 0.130446 0.612401 11.00000 -1.20000 OW12 2 0.123490 0.809383 0.383153 11.00000 0.05459 0.04130 = 0.04787 0.00611 0.02109 0.00752 H12A 1 0.083825 0.736815 0.388493 11.00000 -1.20000 H12B 1 0.080824 0.854608 0.396796 11.00000 -1.20000 OW13 2 0.559621 0.163854 0.344683 11.00000 0.03630 0.06669 = 0.05071 -0.00835 0.01112 0.01955 H13A 1 0.536057 0.215716 0.362606 11.00000 -1.20000 H13B 1 0.502864 0.092732 0.353041 11.00000 -1.20000 OW14 2 0.278899 0.014212 0.661485 11.00000 0.08013 0.03686 = 0.04453 -0.00815 0.01924 0.01108 H14A 1 0.279914 0.035048 0.695958 11.00000 -1.20000 H14B 1 0.300323 0.080881 0.640937 11.00000 -1.20000 OW15 2 0.793825 0.175879 0.439874 11.00000 0.04052 0.04515 = 0.03447 -0.00473 0.00369 -0.00417 H15A 1 0.848407 0.222746 0.464290 11.00000 -1.20000 H15B 1 0.745370 0.128441 0.459274 11.00000 -1.20000 OW16 2 0.774091 0.378252 0.349790 11.00000 0.08551 0.03809 = 0.05398 -0.00488 0.02462 0.01942 H16A 1 0.859148 0.405980 0.356189 11.00000 -1.20000 H16B 1 0.747080 0.422855 0.370899 11.00000 -1.20000 OW17 2 0.730786 0.184350 0.246190 11.00000 0.04637 0.08462 = 0.03521 -0.00684 0.01081 0.02885 H17A 1 0.781267 0.198627 0.221601 11.00000 -1.20000 H17B 1 0.655674 0.161625 0.227583 11.00000 -1.20000 OW18 2 0.040695 0.795259 0.657901 11.00000 0.03362 0.11349 = 0.06446 -0.04200 0.01211 0.00625 H18A 1 0.015153 0.764158 0.689415 11.00000 -1.20000 H18B 1 -0.026318 0.755371 0.631179 11.00000 -1.20000 OW19 2 0.159206 0.322223 0.716865 11.00000 0.03979 0.05968 = 0.04572 0.00649 0.00836 0.00380 H19A 1 0.199467 0.390423 0.734947 11.00000 -1.20000 H19B 1 0.175588 0.324424 0.681132 11.00000 -1.20000 OW20 2 0.455035 0.358589 0.218118 11.00000 0.05689 0.06243 = 0.04158 0.01035 0.01304 0.02746 H20A 1 0.525165 0.400292 0.215121 11.00000 -1.20000 H20B 1 0.439017 0.359711 0.250780 11.00000 -1.20000 OW21 2 0.284003 0.145710 0.772354 11.00000 0.05217 0.04478 = 0.03989 0.00074 0.01841 0.00877 H21A 1 0.251962 0.105334 0.798324 11.00000 -1.20000 H21B 1 0.242093 0.193111 0.757800 11.00000 -1.20000 OW22 2 0.468634 0.117086 0.183366 11.00000 0.07207 0.05266 = 0.05394 0.00808 0.01307 0.01296 H22A 1 0.442768 0.171172 0.201192 11.00000 -1.20000 H22B 1 0.443131 0.105404 0.149789 11.00000 -1.20000 OW23 2 0.019505 0.535996 0.379775 11.00000 0.05783 0.05324 = 0.12062 0.01885 0.00573 0.01826 H23A 1 0.099891 0.512778 0.392101 11.00000 -1.20000 H23B 1 -0.003974 0.502416 0.418243 11.00000 -1.20000 OW24 2 0.081105 0.534685 0.863846 11.00000 0.12118 0.06032 = 0.05729 -0.00809 0.01449 0.04215 H24A 1 0.041406 0.475560 0.881438 11.00000 -1.20000 H24B 1 0.090706 0.600788 0.881212 11.00000 -1.20000 OW25 2 -0.000181 0.978499 0.426922 11.00000 0.06836 0.07336 = 0.08371 0.00883 0.02092 0.02667 H25A 1 -0.067391 0.929598 0.408581 11.00000 -1.20000 H25B 1 0.020248 1.042420 0.408419 11.00000 -1.20000 OW26 2 0.083843 0.463359 0.252421 11.00000 0.06598 0.06605 = 0.08623 -0.02301 -0.00747 0.02567 H26A 1 0.019892 0.454376 0.265865 11.00000 -1.20000 H26B 1 0.114124 0.403773 0.247480 11.00000 -1.20000 OW27 2 0.427371 0.320494 0.029789 21.00000 0.02752 0.04028 = 0.05248 -0.00993 0.00483 -0.00167 H27A 1 0.362375 0.280526 0.038565 11.00000 -1.20000 H27B 1 0.483447 0.285012 0.034674 11.00000 -1.20000 OW28 2 0.439976 0.312687 0.055684 -21.00000 0.04004 0.06182 = 0.08660 -0.03235 -0.00051 0.01364 OW29 2 0.729744 0.454638 0.215051 31.00000 0.05885 0.06781 = 0.07775 0.00854 0.00559 0.01820 H29A 1 0.656723 0.439320 0.215333 11.00000 -1.20000 H29B 1 0.748357 0.456736 0.179149 11.00000 -1.20000 OW30 2 0.696562 0.492100 0.192180 -31.00000 0.04869 0.05862 = 0.05973 0.00297 0.00830 0.00912 HKLF 4 REM PMA-BR-003 REM R1 = 0.0352 for 11327 Fo > 4sig(Fo) and 0.0431 for all 13509 data REM 810 parameters refined using 88 restraints END WGHT 0.0470 0.8894 REM Instructions for potential hydrogen bonds HTAB OW1 O13 HTAB OW1 OW7 HTAB OW2 O1_$1 HTAB OW2 O8_$2 HTAB OW3 O10_$3 HTAB OW3 O5 HTAB OW4 O16 HTAB OW4 OW21_$3 HTAB OW5 O9 HTAB OW5 OW20 HTAB OW6 OW27_$2 HTAB OW7 OW19_$4 HTAB OW7 O11_$4 HTAB OW8 OW26 HTAB OW8 O27 HTAB OW9 O23 HTAB OW9 O4 HTAB OW10 OW22_$5 HTAB OW10 OW4_$3 HTAB OW11 O18_$5 HTAB OW11 O25 HTAB OW12 O17_$4 HTAB OW12 OW23 HTAB OW12 OW25 HTAB OW13 O23 HTAB OW13 O26 HTAB OW13 OW11_$5 HTAB OW14 OW21 HTAB OW14 O25 HTAB OW15 O17_$6 HTAB OW15 O18_$5 HTAB OW16 O19_$3 HTAB OW16 O24_$3 HTAB OW16 O26 HTAB OW17 O7 HTAB OW17 OW22 HTAB OW18 O4_$4 HTAB OW18 O22_$4 HTAB OW19 OW29_$3 HTAB OW19 OW30_$3 HTAB OW19 O24 HTAB OW20 OW29 HTAB OW20 OW30 HTAB OW20 O15 HTAB OW21 O10 HTAB OW21 O11 HTAB OW21 OW19 HTAB OW22 OW20 HTAB OW22 O3 HTAB OW23 O19 HTAB OW23 O22 HTAB OW23 O17_$4 HTAB OW24 O1 HTAB OW24 O8_$3 HTAB OW24 O9_$4 HTAB OW25 OW18_$7 HTAB OW26 OW23 HTAB OW26 O4 HTAB OW26 O15 HTAB OW27 O12 HTAB OW28 O12 HTAB OW27 O3 HTAB OW28 O3 HTAB OW29 OW20 HTAB OW30 OW20 HTAB OW29 OW24_$3 HTAB OW30 OW24_$3 REM Highest difference peak 0.650, deepest hole -0.682, 1-sigma level 0.141 Q1 1 0.5513 0.3231 0.5030 11.00000 0.05 0.64 Q2 1 0.7401 0.0635 0.0522 11.00000 0.05 0.63 Q3 1 0.0444 0.1036 0.2012 11.00000 0.05 0.62 Q4 1 0.0488 0.3564 1.0262 11.00000 0.05 0.61 Q5 1 0.1806 0.2599 0.9162 11.00000 0.05 0.61 Q6 1 0.1830 0.0550 0.0824 11.00000 0.05 0.61 Q7 1 0.1941 0.4629 0.5128 11.00000 0.05 0.59 Q8 1 0.0145 -0.0063 0.8405 11.00000 0.05 0.56 Q9 1 -0.0178 0.0551 0.1513 11.00000 0.05 0.56 Q10 1 0.2218 0.0761 0.1194 11.00000 0.05 0.56 Q11 1 0.5183 0.5013 0.4018 11.00000 0.05 0.55 Q12 1 0.2381 0.3548 0.4219 11.00000 0.05 0.55 Q13 1 0.2986 0.2592 0.4107 11.00000 0.05 0.55 Q14 1 0.1184 0.0285 0.0480 11.00000 0.05 0.55 Q15 1 0.0791 0.9025 0.0624 11.00000 0.05 0.54 Q16 1 0.2308 0.4590 0.4944 11.00000 0.05 0.53 Q17 1 0.3132 0.0119 0.9313 11.00000 0.05 0.53 Q18 1 0.1957 0.2413 0.5110 11.00000 0.05 0.53 Q19 1 0.1428 -0.0033 0.0836 11.00000 0.05 0.53 Q20 1 0.4031 0.6126 0.4774 11.00000 0.05 0.52 ; _shelx_res_checksum 29854 _shelx_hkl_file ; -1 -1 0 6628.69 133.86 -1 -1 0 6368.56 131.79 1 1 0 6729.70 136.41 1 1 0 6526.70 135.50 -1 -1 1 7869.43 157.74 1 1 -1 7263.13 159.45 -1 -1 1 7035.90 154.24 -1 -1 1 7345.47 160.07 1 1 -1 7400.99 161.14 1 1 -1 8058.32 162.14 -1 1 -225489.48 788.85 -1 1 -224856.54 776.96 1 -1 226451.37 829.97 -1 1 -224981.40 788.60 1 -1 225103.21 777.75 1 -1 225689.65 801.75 -1 0 3 231.26 3.07 1 0 -3 238.30 3.18 -1 0 3 242.55 4.25 1 0 -3 235.57 4.08 1 1 1 4116.92 72.34 -1 -1 -1 3657.42 65.98 1 1 1 3700.09 69.06 -1 -1 -1 4013.12 70.25 -1 -1 -1 3744.01 69.33 0 1 -3 2436.96 40.44 0 -1 3 2426.49 41.30 0 1 -3 2423.66 42.83 0 -1 3 2433.32 43.33 -1 -1 2 762.05 8.46 -1 -1 2 785.96 13.42 -1 -1 2 802.77 12.50 1 1 -2 771.07 12.15 1 1 -2 747.71 12.06 0 1 3 660.32 11.12 0 1 3 668.96 8.05 0 -1 -3 652.19 10.44 0 1 3 673.96 10.87 0 -1 -3 660.87 11.27 0 -1 -3 640.83 7.73 -1 1 319370.98 569.49 1 -1 -319680.58 570.53 1 -1 -319016.31 564.51 -1 1 319713.07 572.78 -1 1 319963.56 579.35 1 0 3 2761.76 48.63 -1 0 -3 2716.86 48.95 -1 0 -3 2617.80 46.75 1 0 3 2676.72 47.94 0 0 4 24.95 1.74 0 0 4 18.51 0.65 0 0 -4 20.13 1.16 0 0 -4 18.01 1.71 -1 -1 -2 354.42 5.75 -1 -1 -2 370.09 6.53 1 1 2 380.65 6.71 1 1 2 383.45 6.12 1 1 2 385.58 5.00 -1 -1 -2 379.10 4.88 0 2 0 526.49 8.66 0 -2 0 531.38 8.70 0 2 0 533.74 9.02 0 -2 0 509.80 8.57 -1 2 0 5559.32 116.72 1 -2 0 5415.73 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36.31 8 -4 -18 349.50 30.39 -8 4 18 334.06 20.80 9 -9 2 17.31 9.16 9 -9 2 10.04 15.69 -9 9 -2 7.50 9.98 -9 9 -2 20.13 9.77 10 -8 -4 52.28 4.01 10 -8 -4 26.87 5.42 -10 8 4 47.11 20.93 10 -8 -4 38.44 21.34 -10 8 4 56.00 13.67 6 -6 16 1918.17 73.43 -6 6 -16 1905.96 68.57 -6 6 -16 1930.75 61.98 6 -6 16 1904.22 89.14 6 -6 16 1834.44 61.84 -6 6 -16 1876.22 67.25 -9 9 6 107.76 17.74 -9 9 6 102.47 25.33 9 -9 -6 97.37 7.98 9 -9 -6 77.76 9.17 9 -9 -6 76.20 26.26 3 -6 19 1.08 4.99 -3 6 -19 4.91 4.86 3 -6 19 7.09 4.51 -3 6 -19 0.06 4.87 -3 6 -19 -8.40 10.56 3 -6 19 8.03 7.87 -11 0 0 21.40 8.59 11 0 0 19.36 14.21 -11 0 0 8.86 9.59 -10 -3 4 910.79 54.02 -10 -3 4 808.18 31.68 10 3 -4 816.35 34.10 -10 -3 4 812.89 24.41 3 7 -17 3.35 6.17 -3 -7 17 -5.30 9.95 -3 -7 17 -0.16 5.17 3 0 -23 1652.69 48.29 -3 0 23 1582.97 71.16 3 0 -23 1677.94 53.83 3 0 -23 1670.88 70.12 -3 0 23 1678.96 59.74 3 -10 -12 3.30 9.60 -3 10 12 -2.73 8.20 -3 10 12 -6.98 5.89 3 -10 -12 4.61 7.82 3 -10 -12 -6.07 8.08 -10 -3 2 53.46 7.25 -10 -3 2 69.80 9.74 -10 -3 2 56.43 6.50 10 3 -2 74.71 11.25 -10 -3 2 61.56 12.50 2 -10 12 3.81 9.72 2 -10 12 12.20 7.69 -2 10 -12 12.35 9.01 2 -10 12 4.44 5.81 -2 10 -12 16.12 8.79 -2 10 -12 7.83 5.94 -6 -8 -1 2.16 9.66 -6 -8 -1 11.72 10.42 -6 -8 -1 2.10 8.41 -4 10 -11 561.34 38.61 -4 10 -11 582.68 33.27 4 -10 11 541.96 40.84 4 -10 11 564.65 28.23 4 -10 11 588.46 47.72 -10 2 14 115.86 18.86 -10 2 14 124.49 11.97 -10 2 14 98.20 8.73 10 -2 -14 99.69 8.76 10 -2 -14 115.77 17.80 -1 -2 -22 99.44 13.21 -1 -2 -22 102.21 16.20 -1 -2 -22 70.19 24.86 1 2 22 127.21 17.72 -4 -9 9 450.34 29.75 -4 -9 9 645.56 37.88 4 9 -9 399.87 31.80 11 -6 -3 1237.58 58.28 -11 6 3 1227.10 77.02 -11 6 3 1226.14 75.89 5 2 18 13.58 15.54 -5 -2 -18 27.99 10.63 -5 -2 -18 31.95 9.80 -11 4 9 423.79 26.47 -11 4 9 364.56 45.77 11 -4 -9 350.72 37.10 -8 -5 11 8.10 7.62 -8 -5 11 0.32 6.29 -6 -7 -7 247.19 24.80 -6 -7 -7 264.92 19.99 -6 -7 -7 282.62 15.24 -6 -7 -7 259.81 19.48 -10 1 -8 240.32 13.30 -10 1 -8 280.56 22.82 -10 1 -8 322.46 23.67 10 -1 8 323.94 26.46 5 0 -22 3.94 3.75 5 0 -22 4.35 6.96 -5 0 22 7.13 5.06 5 0 -22 1.45 3.12 -5 0 22 -12.89 7.32 2 -2 22 74.18 16.92 -2 2 -22 78.34 16.03 -2 2 -22 88.90 11.19 -2 2 -22 52.58 14.00 -11 6 2 26.47 10.19 -11 6 2 6.57 10.33 11 -6 -2 8.22 10.51 -1 -11 3 39.71 11.28 -1 -11 3 38.71 9.43 1 11 -3 54.11 20.12 3 -1 -23 149.65 16.37 -3 1 23 134.83 11.40 -3 1 23 131.72 14.55 3 -1 -23 146.17 18.89 -3 1 23 119.35 19.54 3 -1 -23 132.57 13.46 10 0 -13 62.22 8.38 -10 0 13 58.09 11.21 10 0 -13 42.56 11.49 -10 0 13 68.14 8.75 0 0 -23 580.76 29.78 0 0 -23 586.74 34.45 0 5 -21 207.78 23.48 0 5 -21 207.38 11.52 0 -5 21 209.57 24.40 0 -5 21 230.63 14.27 0 5 -21 244.72 14.72 -8 -6 0 112.01 11.47 -8 -6 0 114.21 22.30 -8 -6 0 81.80 13.09 -8 -6 0 101.41 20.26 -1 10 -12 1098.01 52.05 1 -10 12 1135.50 55.76 -1 10 -12 1136.86 36.92 1 -10 12 1148.82 47.77 1 -10 12 1032.23 37.58 -5 -4 -16 781.65 50.14 -5 -4 -16 743.33 39.92 5 4 16 769.55 39.82 -5 -4 -16 796.46 49.22 7 -10 6 616.13 33.90 -7 10 -6 587.22 34.47 7 -10 6 636.31 29.88 7 -10 6 606.11 34.06 -7 10 -6 661.33 50.51 4 2 -22 44.31 13.66 -4 -2 22 54.46 8.96 -4 -2 22 40.95 13.83 -11 5 -2 668.05 36.43 11 -5 2 668.62 40.28 -11 5 -2 703.43 36.08 1 11 1 176.29 20.04 -1 -11 -1 200.83 18.27 -1 -11 -1 180.08 17.93 2 10 -9 863.67 44.45 -2 -10 9 815.92 39.18 -2 -10 9 772.49 23.23 -2 -10 9 694.87 24.10 -2 -10 9 858.19 46.88 -4 11 -7 300.96 31.76 4 -11 7 282.60 23.39 -4 11 -7 272.30 37.41 4 -11 7 277.22 24.19 4 -11 7 297.90 20.51 -10 3 14 5.73 6.72 10 -3 -14 0.15 4.68 10 -3 -14 -2.53 4.58 -10 3 14 -0.30 2.88 -10 3 14 9.87 7.14 3 -5 -21 899.92 38.22 -3 5 21 786.93 44.10 -3 5 21 678.20 36.97 3 -5 -21 836.27 42.76 3 -5 -21 819.32 54.73 -11 6 4 1467.56 63.74 11 -6 -4 1405.56 84.10 -11 6 4 1335.33 64.99 0 -1 23 9.45 2.98 0 1 -23 7.90 5.67 0 1 -23 12.59 10.63 6 -2 18 388.09 27.76 6 -2 18 367.54 36.39 -6 2 -18 361.97 24.44 -6 2 -18 392.67 22.77 5 -10 10 -4.08 5.08 -5 10 -10 4.08 5.87 5 -10 10 2.66 5.49 -5 10 -10 1.05 5.04 10 -8 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116.87 20.29 -3 11 8 53.45 15.17 6 -11 3 7.58 8.83 -6 11 -3 20.09 9.24 6 -11 3 8.38 8.75 -6 11 -3 11.60 9.76 -8 4 -14 68.74 9.60 8 -4 14 73.70 10.77 8 -4 14 101.67 16.12 -8 4 -14 87.96 14.07 -8 4 -14 85.52 8.35 -1 8 -17 6.38 6.75 -1 8 -17 3.78 5.69 -1 8 -17 4.11 8.11 1 -8 17 6.52 4.74 1 -8 17 0.11 6.07 1 -8 17 2.30 8.62 -5 11 7 266.87 24.79 -5 11 7 291.03 26.62 5 -11 -7 280.52 22.39 5 -11 -7 292.06 26.43 -2 5 21 447.21 32.66 2 -5 -21 431.88 30.88 2 -5 -21 428.53 28.84 2 -5 -21 451.68 38.18 3 -8 -17 653.60 33.64 3 -8 -17 626.04 39.14 -3 8 17 712.68 38.09 -3 8 17 529.46 37.46 -9 6 -10 118.91 11.97 -9 6 -10 93.55 8.72 9 -6 10 143.92 17.47 -9 6 -10 134.52 16.54 9 -6 10 87.37 9.29 6 -11 -5 1.57 8.20 -6 11 5 11.32 9.32 6 -11 -5 13.61 9.28 -6 11 5 6.68 14.64 0 6 -20 98.96 6.11 0 -6 20 90.63 18.14 0 6 -20 74.00 6.51 0 -6 20 85.51 10.80 0 6 -20 93.99 16.25 -3 5 -20 92.77 15.10 3 -5 20 118.34 11.87 -3 5 -20 109.00 9.64 3 -5 20 72.01 13.47 -3 5 -20 91.98 16.37 3 -5 20 95.90 25.70 -3 -3 22 9.41 14.44 3 3 -22 9.13 8.97 -3 -3 22 5.78 8.67 -10 -3 1 17.01 8.52 -10 -3 1 14.26 4.40 10 3 -1 14.84 8.39 -10 -3 1 19.92 7.25 11 -6 -1 760.83 60.07 -11 6 1 823.43 41.73 -11 6 1 778.26 43.30 -11 0 7 280.43 27.89 11 0 -7 278.70 19.92 3 -6 -20 8.71 8.91 3 -6 -20 13.36 7.56 -3 6 20 11.66 8.45 -3 6 20 3.65 4.77 0 11 5 23.30 9.78 0 -11 -5 13.27 16.73 0 -11 -5 22.18 8.57 -1 -5 21 1.92 4.80 1 5 -21 8.32 7.56 -1 -5 21 -4.38 8.01 10 -8 -5 191.75 23.31 -10 8 5 198.67 23.86 10 -8 -5 222.55 7.83 -10 8 5 188.07 22.78 10 -8 -5 194.62 11.65 -7 0 20 30.65 9.00 7 0 -20 21.80 9.14 7 0 -20 16.09 6.88 -7 0 20 15.95 9.12 -8 -1 -13 94.81 7.98 -8 -1 -13 156.29 17.42 8 1 13 160.65 19.17 -8 -1 -13 130.09 17.41 8 1 13 142.72 12.89 -9 5 -11 224.26 28.84 -9 5 -11 203.70 14.10 9 -5 11 159.77 12.49 9 -5 11 208.84 22.65 -9 5 -11 187.75 15.85 -3 -10 6 149.76 9.91 3 10 -6 163.91 19.45 -3 -10 6 156.97 25.99 -3 -10 6 133.50 11.14 -8 -6 6 295.90 15.31 -8 -6 6 241.12 22.26 -8 -6 6 271.69 12.60 -4 -1 -20 38.49 14.69 -4 -1 -20 40.98 15.48 4 1 20 37.22 17.37 -4 -1 -20 -2.26 12.36 -9 0 -11 326.07 13.77 9 0 11 347.84 28.02 -9 0 -11 302.76 14.02 -9 0 -11 346.26 24.40 9 0 11 294.94 15.62 -9 0 -11 342.73 15.40 8 -10 2 24.75 16.09 -8 10 -2 19.15 10.34 8 -10 2 19.10 10.14 -8 10 -2 10.26 10.55 8 -7 -15 16.23 6.40 8 -7 -15 11.98 14.64 -8 7 15 6.97 9.17 -8 7 15 21.12 14.69 -8 7 15 9.58 6.55 6 -3 -21 21.85 7.41 -6 3 21 11.38 8.39 6 -3 -21 14.15 8.75 -6 3 21 18.28 13.55 11 -5 -8 -7.19 6.97 -11 5 8 -9.07 12.73 -11 5 8 3.39 6.94 -6 7 -15 613.47 29.02 6 -7 15 635.23 34.89 -6 7 -15 648.32 42.73 6 -7 15 632.30 28.55 6 -7 15 686.58 34.34 -6 7 -15 668.53 32.38 7 -4 16 201.60 28.73 -7 4 -16 181.80 21.04 -7 4 -16 137.07 24.92 -7 4 -16 157.35 10.65 7 -4 16 165.08 15.64 -3 -8 -12 69.03 16.67 -3 -8 -12 77.13 13.11 -3 -8 -12 65.32 13.79 3 8 12 63.55 7.62 -3 -8 -12 62.10 7.14 -11 1 9 343.50 29.51 11 -1 -9 358.18 21.57 -11 1 9 332.94 30.12 -7 -7 7 301.66 23.49 -7 -7 7 277.07 17.97 -7 -7 7 290.51 15.60 -6 5 -17 104.19 9.31 6 -5 17 90.33 15.05 6 -5 17 79.21 14.86 -6 5 -17 98.12 13.39 6 -5 17 76.01 13.84 -6 5 -17 77.06 19.39 -7 3 20 20.99 11.67 7 -3 -20 29.17 8.92 -7 3 20 18.39 14.51 -7 3 20 10.34 13.35 7 -3 -20 21.34 8.30 6 -1 18 419.15 41.40 6 -1 18 359.54 26.70 -6 1 -18 399.80 33.15 -6 1 -18 378.26 26.55 8 2 12 0.00 8.12 -8 -2 -12 2.32 3.79 -8 -2 -12 5.87 4.00 -8 -2 -12 10.14 7.05 -8 -2 -12 0.42 4.92 8 -9 7 596.37 35.49 8 -9 7 667.63 46.06 -8 9 -7 580.93 45.66 -8 9 -7 631.26 49.42 8 -9 7 592.44 34.67 4 -11 -8 17.55 8.72 -4 11 8 18.04 10.06 -4 11 8 18.10 11.46 4 -11 -8 14.89 11.35 -11 6 5 1228.60 74.01 -11 6 5 1240.85 59.10 11 -6 -5 1252.82 58.42 10 1 6 279.39 24.13 -10 -1 -6 254.19 17.29 -10 -1 -6 281.38 15.19 -10 -1 -6 247.19 16.86 -10 -1 -6 286.03 21.27 -10 -1 -6 253.38 11.62 0 8 -17 587.61 32.31 0 -8 17 521.07 38.17 0 -8 17 548.29 29.68 0 8 -17 621.21 52.40 -10 -1 12 9.57 8.97 -10 -1 12 7.57 7.28 -10 -1 12 6.45 7.10 10 1 -12 9.69 7.24 10 1 -12 7.78 4.83 -3 11 -8 718.98 39.72 -3 11 -8 697.35 44.26 3 -11 8 668.85 31.92 3 -11 8 656.89 34.73 3 -11 8 652.32 38.33 -10 -2 10 347.33 17.52 10 2 -10 351.58 16.59 -10 -2 10 359.88 17.24 -10 -2 10 368.03 27.13 -3 -10 -3 300.41 20.40 -3 -10 -3 290.95 23.42 -3 -10 -3 299.14 20.98 3 10 3 322.02 33.20 1 -9 15 39.47 19.50 -1 9 -15 37.71 12.17 1 -9 15 16.26 8.21 -1 9 -15 44.18 10.83 1 -9 15 32.87 9.66 -1 9 -15 31.64 5.81 4 7 -16 20.49 14.94 -4 -7 16 5.26 13.14 -4 -7 16 14.88 10.24 -7 -7 -2 42.15 9.10 -7 -7 -2 24.92 11.36 -7 -7 -2 39.20 14.17 -1 -11 4 125.40 12.96 1 11 -4 129.95 18.60 -1 -11 4 125.57 16.76 -5 -8 11 103.95 18.20 -5 -8 11 -1.89 13.32 -5 -9 2 179.14 17.32 -5 -9 2 123.31 21.20 -5 -9 2 175.40 18.29 3 -9 -15 751.65 30.33 3 -9 -15 719.98 44.89 3 -9 -15 720.59 35.56 -3 9 15 817.82 46.40 -3 9 15 665.21 33.10 2 7 -18 40.96 12.10 -2 -7 18 15.33 12.69 -2 -7 18 22.49 9.07 8 2 -17 25.43 8.61 -8 -2 17 27.80 9.87 -8 -2 17 17.73 8.34 -1 -2 23 332.94 13.97 1 2 -23 305.75 28.18 1 2 -23 320.53 17.25 1 2 -23 320.80 20.60 -1 -2 23 302.09 29.09 2 8 -16 11.84 14.65 2 8 -16 15.12 8.43 -2 -8 16 6.68 7.79 -2 -8 16 1.47 9.94 2 -2 -23 1947.12 74.05 -2 2 23 1932.62 86.68 -2 2 23 1988.72 54.96 -2 2 23 1902.64 58.86 2 -2 -23 1996.29 79.45 2 -2 -23 1986.74 65.64 -2 6 20 32.49 11.50 2 -6 -20 35.90 11.76 2 -6 -20 25.59 10.29 -2 6 20 10.58 7.60 2 -6 -20 38.00 9.82 3 -7 18 237.37 16.13 -3 7 -18 247.50 21.32 3 -7 18 244.09 24.44 3 -7 18 250.92 22.96 -3 7 -18 242.95 17.41 -3 7 -18 247.37 15.32 2 -10 -12 159.61 17.58 2 -10 -12 153.74 22.78 2 -10 -12 163.70 14.21 -2 10 12 181.13 23.29 -2 10 12 160.02 23.36 -4 8 17 59.92 11.73 -4 8 17 78.00 17.07 4 -8 -17 76.99 12.87 4 -8 -17 64.25 16.25 -4 8 17 113.27 14.79 -7 10 9 477.65 35.30 -7 10 9 456.72 32.11 7 -10 -9 455.53 40.39 7 -10 -9 407.37 49.64 7 -10 -9 454.78 22.97 -1 6 -20 55.84 13.29 -1 6 -20 66.28 9.18 -1 6 -20 29.61 6.64 1 -6 20 42.92 14.31 1 -6 20 39.21 8.81 -5 -9 3 5.16 7.39 -5 -9 3 8.92 4.84 -5 -9 3 5.23 5.72 -11 3 10 64.06 23.87 -11 3 10 44.76 11.48 11 -3 -10 54.11 17.75 -7 -6 -7 248.08 20.05 -7 -6 -7 253.20 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1 0 -24 15.56 6.65 -11 -1 8 1992.45 69.24 -11 -1 8 1921.22 78.22 11 1 -8 1953.37 83.09 5 -9 14 402.43 29.12 -5 9 -14 406.99 35.35 -5 9 -14 406.31 37.67 5 -9 14 435.53 25.77 5 -9 14 454.92 25.88 -5 9 -14 401.51 27.45 -9 -4 -6 11.89 6.66 -9 -4 -6 -4.45 7.41 -9 -4 -6 19.78 6.60 -9 -4 -6 25.96 13.64 -4 3 23 3.61 7.60 4 -3 -23 8.87 6.61 4 -3 -23 18.64 8.01 -4 3 23 9.28 9.66 4 -3 -23 17.90 9.13 -4 3 23 8.08 5.73 4 -9 -16 210.66 19.04 -4 9 16 170.82 17.92 -4 9 16 205.10 37.96 4 -9 -16 216.56 25.00 2 11 1 140.77 20.25 -2 -11 -1 154.51 17.70 -2 -11 -1 150.81 18.24 -2 -11 -1 174.19 15.98 -11 3 12 186.16 19.17 11 -3 -12 208.22 19.09 -11 3 12 205.41 25.12 -11 3 -6 9.27 8.03 11 -3 6 -10.95 9.22 -11 3 -6 12.71 9.51 -4 -10 0 21.81 9.55 -4 -10 0 23.55 13.97 -4 -10 0 25.96 7.75 4 10 0 8.49 16.42 -4 12 -2 366.23 31.48 4 -12 2 346.32 26.71 -4 12 -2 367.08 28.16 -11 6 9 53.78 13.98 11 -6 -9 62.79 14.28 -8 8 -11 1922.32 65.32 -8 8 -11 1886.32 87.02 8 -8 11 1998.94 82.05 8 -8 11 1917.19 68.99 8 -8 11 1882.70 73.07 -8 8 -11 1975.61 99.72 0 -8 18 308.30 21.99 0 -8 18 280.39 29.39 0 8 -18 305.79 27.83 0 8 -18 330.56 23.92 2 -9 16 20.83 7.12 -2 9 -16 38.48 12.11 -2 9 -16 38.12 11.12 -2 9 -16 40.15 10.75 2 -9 16 51.75 20.24 2 -9 16 23.68 9.72 -8 -6 -4 481.36 33.77 -8 -6 -4 443.68 25.85 -8 -6 -4 494.76 24.26 -8 -6 -4 490.69 25.04 -3 -10 9 310.59 13.55 3 10 -9 439.16 31.37 -3 -10 9 351.76 12.14 -3 -10 9 419.24 26.86 3 -6 20 11.56 9.47 -3 6 -20 5.47 5.65 -3 6 -20 8.71 8.71 -3 6 -20 14.35 12.94 3 -6 20 13.34 9.44 3 -6 20 4.82 5.31 5 0 20 195.12 21.63 -5 0 -20 173.24 19.76 -5 0 -20 177.93 18.80 2 -12 3 210.91 18.53 2 -12 3 176.27 20.13 -2 12 -3 187.59 18.74 -2 12 -3 186.74 23.46 -9 -5 -2 261.55 17.23 -9 -5 -2 216.58 18.89 -9 -5 -2 242.38 19.03 5 -1 -23 127.51 10.67 5 -1 -23 143.53 19.27 -5 1 23 126.21 12.63 5 -1 -23 120.66 11.96 -5 1 23 137.57 15.66 7 -8 -16 90.74 20.06 7 -8 -16 117.02 18.49 -7 8 16 108.09 14.17 -7 8 16 54.06 16.31 -7 8 16 125.59 18.21 11 -5 5 27.79 16.57 -11 5 -5 14.47 10.42 -11 5 -5 12.09 8.71 -4 11 10 8.10 9.40 4 -11 -10 6.22 6.93 4 -11 -10 0.85 14.06 -4 11 10 4.14 7.55 4 -11 -10 -3.13 11.07 -11 2 12 5.69 10.17 -11 2 12 2.43 6.48 11 -2 -12 8.73 6.86 -4 -10 4 1969.65 76.93 4 10 -4 1930.17 82.80 -4 -10 4 2010.76 78.77 -4 -10 4 1959.89 59.27 10 2 6 36.34 12.17 -10 -2 -6 19.80 6.24 -10 -2 -6 26.78 8.18 -10 -2 -6 15.52 10.22 -10 -2 -6 33.63 7.71 -10 -2 -6 23.96 8.51 1 -3 23 751.78 46.40 -1 3 -23 747.56 59.92 -1 3 -23 734.96 28.53 -1 3 -23 755.38 44.47 1 -3 23 784.74 23.34 -9 -5 8 6.58 7.36 -9 -5 8 12.13 8.07 -9 -5 8 5.71 4.18 -9 -5 8 5.68 6.50 -6 -6 16 851.55 44.93 6 6 -16 837.90 43.94 -6 -6 16 862.47 46.33 2 11 -4 202.45 23.54 -2 -11 4 167.27 15.88 -2 -11 4 213.33 13.94 -2 -11 4 199.78 19.48 -6 8 17 107.98 13.78 -6 8 17 80.55 17.52 6 -8 -17 83.14 17.26 6 -8 -17 88.60 13.10 -6 8 17 70.69 14.26 6 -9 -15 2.02 7.01 6 -9 -15 -4.13 5.14 -6 9 15 -1.45 5.90 -6 9 15 9.50 11.04 4 -9 15 9.90 7.05 -4 9 -15 3.75 8.10 -4 9 -15 18.83 13.64 -4 9 -15 6.45 6.94 4 -9 15 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579.55 35.26 6 -10 16 547.31 38.52 -6 10 -16 570.50 51.58 1 -13 -7 10.58 9.52 1 -13 -7 20.43 12.14 -1 13 7 2.22 10.66 -10 11 8 58.26 19.24 10 -11 -8 46.38 29.31 -10 11 8 53.30 19.13 -7 7 -19 11.50 7.72 -7 7 -19 8.57 9.57 -7 7 -19 19.17 9.71 7 -7 19 12.94 11.47 7 -7 19 17.67 11.05 7 -7 19 5.34 10.23 7 -12 9 50.92 16.48 7 -12 9 56.37 15.66 7 -12 9 85.99 16.15 -7 12 -9 64.94 18.28 -7 12 -9 61.10 17.08 -11 -3 -7 340.19 33.61 -11 -3 -7 314.85 40.68 -11 -3 -7 300.70 22.32 11 3 7 327.60 33.15 -9 0 -17 38.78 14.65 9 0 17 52.44 17.65 9 0 17 20.46 17.32 -9 0 -17 33.49 15.92 -4 -8 20 458.28 33.02 -4 -8 20 425.28 61.60 4 8 -20 508.58 56.48 -13 5 -3 117.99 20.37 -13 5 -3 142.03 22.89 13 -5 3 149.83 24.94 -5 -4 -21 12.16 14.39 5 4 21 14.30 11.76 -5 -4 -21 8.74 11.61 -8 -7 -9 41.56 13.23 -8 -7 -9 26.34 8.90 -8 -7 -9 43.22 26.21 -8 -7 -9 51.15 17.27 -4 8 -21 2016.42 79.19 4 -8 21 1995.29 94.65 -4 8 -21 1858.54 73.12 -4 8 -21 1959.52 112.86 4 -8 21 1901.11 97.78 4 -8 21 1928.67 90.59 4 -4 -26 81.95 15.19 4 -4 -26 106.83 19.58 -4 4 26 120.89 22.12 4 -4 -26 106.78 19.04 2 -8 22 -0.45 5.00 -2 8 -22 0.53 8.51 2 -8 22 -0.04 7.71 -1 -13 -1 46.33 14.00 1 13 1 40.71 16.53 -1 -13 -1 59.06 14.95 -6 9 20 136.23 19.72 6 -9 -20 83.21 18.20 6 -9 -20 121.00 22.57 -6 9 20 116.16 23.27 2 -11 -16 66.54 11.73 -2 11 16 28.30 13.27 2 -11 -16 75.13 15.98 2 -11 -16 78.18 21.63 -6 -10 -4 0.57 11.56 -6 -10 -4 16.98 9.20 -6 -10 -4 16.72 8.89 2 2 -27 270.11 31.45 -2 -2 27 222.40 33.45 -11 -2 -9 1315.78 63.41 11 2 9 1416.54 76.37 -11 -2 -9 1302.66 53.07 -11 -2 -9 1470.77 67.60 -10 -6 9 41.33 13.71 -10 -6 9 70.62 16.67 11 1 -17 13.30 7.24 -11 -1 17 15.87 11.74 -11 -1 17 -4.04 11.30 -8 2 24 38.66 13.63 -8 2 24 2.31 13.65 8 -2 -24 53.02 13.31 -8 2 24 40.89 11.60 9 2 -21 14.32 15.79 -9 -2 21 10.13 16.04 -9 -2 21 16.02 16.40 -2 -3 -25 90.71 21.98 -2 -3 -25 97.28 20.03 -2 -3 -25 100.40 17.02 2 3 25 88.60 22.86 13 -1 2 51.87 16.94 -13 1 -2 51.20 14.52 -13 1 -2 42.78 14.30 6 8 -17 66.87 18.16 -6 -8 17 72.96 19.21 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36.52 13.37 8 -5 19 0.50 11.52 -9 -3 20 414.52 35.75 -9 -3 20 498.13 36.28 9 3 -20 561.46 48.10 3 11 -13 118.22 22.62 -3 -11 13 2.81 24.28 -3 -11 13 130.87 19.95 2 -13 9 17.87 9.49 -2 13 -9 -2.88 7.18 -2 13 -9 8.47 16.80 2 -13 9 1.59 10.70 3 12 -7 93.47 20.32 -3 -12 7 79.51 18.58 -11 9 12 -2.14 9.59 -11 9 12 0.68 13.76 11 -9 -12 4.80 8.99 -5 12 -12 51.15 13.62 -5 12 -12 59.63 16.18 5 -12 12 0.01 12.90 5 -12 12 52.86 16.05 5 -12 12 63.95 14.25 -3 -8 21 412.52 30.69 -3 -8 21 436.94 42.92 3 8 -21 420.99 41.12 -6 -9 14 -1.18 10.50 -6 -9 14 18.77 11.55 -6 13 -6 10.07 9.56 6 -13 6 -5.36 8.48 -6 13 -6 6.99 8.16 6 -13 6 -3.18 7.53 -12 5 15 133.69 19.70 12 -5 -15 0.42 27.98 -12 5 15 167.54 23.98 -10 2 21 -0.61 10.11 10 -2 -21 0.07 6.81 -10 2 21 10.88 9.40 3 -4 25 426.45 41.78 -3 4 -25 463.29 27.33 -3 4 -25 514.77 55.22 -12 9 6 13.99 12.76 12 -9 -6 5.54 11.83 -12 9 6 7.64 12.38 -11 -3 14 1.89 5.59 -11 -3 14 0.02 9.19 -11 -5 4 134.39 21.65 -11 -5 4 144.15 13.70 -11 -5 4 152.04 15.92 1 -10 -18 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