data_shelx _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Fe3 H14 O16 P2' _chemical_formula_weight 499.60 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 10.1990(7) _cell_length_b 9.8118(5) _cell_length_c 7.3064(3) _cell_angle_alpha 90.977(6) _cell_angle_beta 97.900(7) _cell_angle_gamma 117.412(8) _cell_volume 640.21(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 2.592 _exptl_crystal_F_000 500 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 3.692 _shelx_estimated_absorpt_T_min 0.590 _shelx_estimated_absorpt_T_max 0.930 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7540 _diffrn_reflns_av_unetI/netI 0.0292 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 3.329 _diffrn_reflns_theta_max 23.251 _diffrn_reflns_theta_full 23.251 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 1828 _reflns_number_gt 1579 _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_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _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^)+(0.0390P)^2^+1.8980P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_extinction_coef 0.0000(12) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1828 _refine_ls_number_parameters 250 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0282 _refine_ls_wR_factor_ref 0.0840 _refine_ls_wR_factor_gt 0.0690 _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_restrained_S_all 1.137 _refine_ls_shift/su_max 1.886 _refine_ls_shift/su_mean 0.024 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 Fe Fe 0.50388(8) 0.33397(8) 0.24427(10) 0.0161(2) Uani 1 1 d . . . . . Fe1 Fe 0.96842(8) 0.24291(8) 0.13655(9) 0.0113(2) Uani 1 1 d . . . . . Fe2 Fe 0.02604(8) 0.77069(8) 0.36328(9) 0.0129(2) Uani 1 1 d . . . . . P1 P 0.81402(15) 0.46906(14) 0.06212(17) 0.0111(3) Uani 1 1 d . . . . . P2 P 0.19184(14) 0.15249(14) 0.43282(17) 0.0102(3) Uani 1 1 d . . . . . O1 O 0.6512(4) 0.4292(5) 0.0671(5) 0.0237(9) Uani 1 1 d . . . . . O2 O 0.8226(4) 0.3181(4) 0.0291(5) 0.0170(8) Uani 1 1 d . . . . . O3 O 0.9135(4) 0.5543(4) 0.2469(4) 0.0133(8) Uani 1 1 d . . . . . O4 O 0.8607(4) 0.5659(4) 0.8980(5) 0.0154(8) Uani 1 1 d . . . . . O5 O 0.0984(4) 0.1480(4) 0.2447(4) 0.0134(8) Uani 1 1 d . . . . . O6 O 0.1511(4) -0.0141(4) 0.4757(4) 0.0138(8) Uani 1 1 d . . . . . O7 O 0.3585(4) 0.2401(4) 0.4242(5) 0.0208(9) Uani 1 1 d . . . . . O8 O 0.1614(4) 0.2320(4) 0.5926(4) 0.0142(8) Uani 1 1 d . . . . . OH1 O 0.9580(4) 0.3071(4) 0.3901(5) 0.0136(8) Uani 1 1 d D . . . . H1 H 0.943(9) 0.381(6) 0.373(10) 0.063(7) Uiso 1 1 d D U . . . OH2 O 0.0336(4) 0.8454(4) 0.1115(5) 0.0147(8) Uani 1 1 d D . . . . H2 H 0.043(9) 0.933(4) 0.120(10) 0.063(7) Uiso 1 1 d D U . . . OW1 O 0.3155(5) 0.2494(5) 0.0097(5) 0.0232(9) Uani 1 1 d D . . . . H1A H 0.320(8) 0.312(7) -0.064(8) 0.063(7) Uiso 1 1 d D U . . . H1B H 0.245(6) 0.233(8) 0.063(9) 0.063(7) Uiso 1 1 d D U . . . OW2 O 0.6846(5) 0.4296(4) 0.4813(5) 0.0238(9) Uani 1 1 d D . . . . H2A H 0.670(8) 0.466(7) 0.570(7) 0.063(7) Uiso 1 1 d D U . . . H2B H 0.754(6) 0.494(6) 0.441(9) 0.063(7) Uiso 1 1 d D U . . . OW3 O 0.4893(5) 0.5461(4) 0.2625(5) 0.0249(9) Uani 1 1 d D . . . . H3A H 0.455(8) 0.578(7) 0.177(6) 0.063(7) Uiso 1 1 d D U . . . H3B H 0.544(7) 0.620(5) 0.337(7) 0.063(7) Uiso 1 1 d D U . . . OW4A O 0.5312(16) 0.1338(17) 0.172(2) 0.036(3) Uani 0.64(2) 1 d D . P . . H4A H 0.599(6) 0.133(9) 0.129(9) 0.063(7) Uiso 1 1 d D U . . . H4B H 0.529(10) 0.094(11) 0.272(8) 0.063(7) Uiso 1 1 d D U . . . OW4B O 0.503(3) 0.106(4) 0.230(4) 0.036(3) Uani 0.36(2) 1 d . . P . . OW5 O 0.2295(4) 0.7669(5) 0.3338(5) 0.0219(9) Uani 1 1 d D . . . . H5A H 0.232(9) 0.748(8) 0.226(4) 0.063(7) Uiso 1 1 d D U . . . H5B H 0.247(9) 0.707(7) 0.393(7) 0.063(7) Uiso 1 1 d D U . . . OW6 O -0.2260(4) 0.0389(4) 0.1677(5) 0.0199(9) Uani 1 1 d D . . . . H6A H -0.215(9) 0.024(7) 0.277(3) 0.063(7) Uiso 1 1 d D U . . . H6B H -0.250(9) -0.041(5) 0.109(7) 0.063(7) Uiso 1 1 d D U . . . OW7 O 0.5204(17) -0.0289(16) 0.4745(18) 0.033(4) Uiso 0.321(10) 1 d D . P . . H7A H 0.582(14) 0.045(9) 0.548(16) 0.063(7) Uiso 0.5 1 d D U P . . H7B H 0.528(16) -0.103(9) 0.517(17) 0.063(7) Uiso 0.5 1 d D U 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 Fe 0.0166(5) 0.0176(4) 0.0161(4) 0.0033(3) 0.0058(3) 0.0086(4) Fe1 0.0161(4) 0.0115(4) 0.0083(4) 0.0018(3) 0.0016(3) 0.0081(3) Fe2 0.0194(5) 0.0119(4) 0.0091(4) 0.0015(3) 0.0019(3) 0.0088(3) P1 0.0171(8) 0.0109(7) 0.0090(7) 0.0025(5) 0.0034(5) 0.0093(6) P2 0.0119(7) 0.0095(7) 0.0096(7) 0.0027(5) 0.0016(5) 0.0054(6) O1 0.021(2) 0.039(2) 0.017(2) 0.0068(17) 0.0087(17) 0.0172(19) O2 0.026(2) 0.0150(19) 0.0143(19) 0.0002(14) -0.0010(16) 0.0149(17) O3 0.0150(19) 0.0061(17) 0.0125(18) -0.0033(14) -0.0060(15) 0.0020(15) O4 0.017(2) 0.0128(18) 0.0117(18) 0.0023(14) -0.0002(15) 0.0032(16) O5 0.019(2) 0.0132(18) 0.0102(18) 0.0012(14) -0.0003(15) 0.0097(16) O6 0.018(2) 0.0118(18) 0.0105(18) 0.0027(14) 0.0004(15) 0.0067(16) O7 0.014(2) 0.025(2) 0.020(2) 0.0063(16) 0.0048(16) 0.0045(17) O8 0.017(2) 0.0162(19) 0.0101(18) -0.0025(14) -0.0019(15) 0.0100(16) OH1 0.020(2) 0.0118(19) 0.0105(18) 0.0025(14) -0.0002(15) 0.0094(17) OH2 0.024(2) 0.0141(19) 0.0066(17) 0.0008(14) 0.0017(15) 0.0102(17) OW1 0.026(2) 0.026(2) 0.021(2) 0.0024(17) 0.0041(18) 0.016(2) OW2 0.028(2) 0.030(2) 0.015(2) 0.0056(17) 0.0064(18) 0.013(2) OW3 0.035(3) 0.022(2) 0.018(2) -0.0011(16) -0.0051(18) 0.016(2) OW4A 0.035(7) 0.034(6) 0.051(9) 0.015(5) 0.029(5) 0.020(6) OW4B 0.035(7) 0.034(6) 0.051(9) 0.015(5) 0.029(5) 0.020(6) OW5 0.020(2) 0.035(2) 0.015(2) -0.0021(17) -0.0035(17) 0.0185(19) OW6 0.030(2) 0.017(2) 0.0117(19) 0.0029(15) 0.0025(18) 0.0102(19) _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 Fe O1 2.022(4) . ? Fe O7 2.024(4) . ? Fe OW3 2.157(4) . ? Fe OW4A 2.173(13) . ? Fe OW2 2.180(4) . ? Fe OW1 2.212(4) . ? Fe OW4B 2.23(3) . ? Fe1 O4 1.936(3) 2_766 ? Fe1 OH1 1.979(3) . ? Fe1 OH2 1.989(3) 2_665 ? Fe1 O2 2.020(3) . ? Fe1 O5 2.031(3) 1_655 ? Fe1 OW6 2.115(4) 1_655 ? Fe2 O8 1.971(3) 2_566 ? Fe2 O6 1.983(3) 1_565 ? Fe2 OH1 1.984(3) 2_666 ? Fe2 OH2 1.990(3) . ? Fe2 O3 1.994(3) 1_455 ? Fe2 OW5 2.132(4) . ? P1 O1 1.527(4) . ? P1 O4 1.532(4) 1_554 ? P1 O3 1.534(3) . ? P1 O2 1.540(3) . ? P2 O7 1.522(4) . ? P2 O8 1.536(3) . ? P2 O6 1.539(3) . ? P2 O5 1.549(3) . ? O3 Fe2 1.994(3) 1_655 ? O4 P1 1.532(4) 1_556 ? O4 Fe1 1.936(3) 2_766 ? O5 Fe1 2.031(3) 1_455 ? O6 Fe2 1.983(3) 1_545 ? O8 Fe2 1.971(3) 2_566 ? OH1 Fe2 1.984(3) 2_666 ? OH1 H1 0.81(2) . ? OH2 Fe1 1.989(3) 2_665 ? OH2 H2 0.82(2) . ? OW1 H1A 0.81(2) . ? OW1 H1B 0.81(2) . ? OW2 H2A 0.80(2) . ? OW2 H2B 0.80(2) . ? OW3 H3A 0.81(2) . ? OW3 H3B 0.82(2) . ? OW4A OW4B 0.547(19) . ? OW4A H4A 0.80(2) . ? OW4A H4B 0.83(2) . ? OW4B H4A 1.24(4) . ? OW4B H4B 0.43(7) . ? OW5 H5A 0.82(2) . ? OW5 H5B 0.81(2) . ? OW6 Fe1 2.115(4) 1_455 ? OW6 H6A 0.82(2) . ? OW6 H6B 0.80(2) . ? OW7 OW7 0.94(2) 2_656 ? OW7 H7A 0.83(2) . ? OW7 H7B 0.83(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 O1 Fe O7 179.29(16) . . ? O1 Fe OW3 87.87(16) . . ? O7 Fe OW3 92.02(15) . . ? O1 Fe OW4A 81.8(4) . . ? O7 Fe OW4A 98.4(4) . . ? OW3 Fe OW4A 168.6(4) . . ? O1 Fe OW2 90.95(15) . . ? O7 Fe OW2 88.35(15) . . ? OW3 Fe OW2 88.23(14) . . ? OW4A Fe OW2 96.8(4) . . ? O1 Fe OW1 90.29(15) . . ? O7 Fe OW1 90.40(15) . . ? OW3 Fe OW1 87.87(14) . . ? OW4A Fe OW1 87.3(4) . . ? OW2 Fe OW1 175.86(14) . . ? O1 Fe OW4B 95.6(6) . . ? O7 Fe OW4B 84.5(6) . . ? OW3 Fe OW4B 176.0(7) . . ? OW4A Fe OW4B 14.2(5) . . ? OW2 Fe OW4B 93.6(9) . . ? OW1 Fe OW4B 90.2(9) . . ? O4 Fe1 OH1 95.83(14) 2_766 . ? O4 Fe1 OH2 90.04(14) 2_766 2_665 ? OH1 Fe1 OH2 173.70(14) . 2_665 ? O4 Fe1 O2 92.23(15) 2_766 . ? OH1 Fe1 O2 90.17(14) . . ? OH2 Fe1 O2 91.89(14) 2_665 . ? O4 Fe1 O5 92.99(14) 2_766 1_655 ? OH1 Fe1 O5 89.99(13) . 1_655 ? OH2 Fe1 O5 87.41(13) 2_665 1_655 ? O2 Fe1 O5 174.72(14) . 1_655 ? O4 Fe1 OW6 176.87(14) 2_766 1_655 ? OH1 Fe1 OW6 84.28(14) . 1_655 ? OH2 Fe1 OW6 89.98(14) 2_665 1_655 ? O2 Fe1 OW6 84.63(14) . 1_655 ? O5 Fe1 OW6 90.13(14) 1_655 1_655 ? O8 Fe2 O6 93.03(14) 2_566 1_565 ? O8 Fe2 OH1 88.67(14) 2_566 2_666 ? O6 Fe2 OH1 90.34(14) 1_565 2_666 ? O8 Fe2 OH2 98.89(14) 2_566 . ? O6 Fe2 OH2 90.00(14) 1_565 . ? OH1 Fe2 OH2 172.41(14) 2_666 . ? O8 Fe2 O3 91.01(14) 2_566 1_455 ? O6 Fe2 O3 175.96(14) 1_565 1_455 ? OH1 Fe2 O3 89.79(14) 2_666 1_455 ? OH2 Fe2 O3 89.34(14) . 1_455 ? O8 Fe2 OW5 175.96(14) 2_566 . ? O6 Fe2 OW5 87.19(15) 1_565 . ? OH1 Fe2 OW5 87.30(15) 2_666 . ? OH2 Fe2 OW5 85.14(15) . . ? O3 Fe2 OW5 88.79(14) 1_455 . ? O1 P1 O4 106.9(2) . 1_554 ? O1 P1 O3 110.7(2) . . ? O4 P1 O3 112.35(19) 1_554 . ? O1 P1 O2 108.5(2) . . ? O4 P1 O2 109.47(19) 1_554 . ? O3 P1 O2 108.82(19) . . ? O7 P2 O8 107.7(2) . . ? O7 P2 O6 109.2(2) . . ? O8 P2 O6 108.65(19) . . ? O7 P2 O5 110.5(2) . . ? O8 P2 O5 112.10(18) . . ? O6 P2 O5 108.67(18) . . ? P1 O1 Fe 136.4(2) . . ? P1 O2 Fe1 133.3(2) . . ? P1 O3 Fe2 137.7(2) . 1_655 ? P1 O4 Fe1 134.8(2) 1_556 2_766 ? P2 O5 Fe1 138.5(2) . 1_455 ? P2 O6 Fe2 140.5(2) . 1_545 ? P2 O7 Fe 142.0(2) . . ? P2 O8 Fe2 130.1(2) . 2_566 ? Fe1 OH1 Fe2 134.35(17) . 2_666 ? Fe1 OH1 H1 102(5) . . ? Fe2 OH1 H1 124(5) 2_666 . ? Fe1 OH2 Fe2 133.91(17) 2_665 . ? Fe1 OH2 H2 118(5) 2_665 . ? Fe2 OH2 H2 108(5) . . ? Fe OW1 H1A 115(6) . . ? Fe OW1 H1B 102(5) . . ? H1A OW1 H1B 107(3) . . ? Fe OW2 H2A 117(6) . . ? Fe OW2 H2B 104(5) . . ? H2A OW2 H2B 110(4) . . ? Fe OW3 H3A 124(5) . . ? Fe OW3 H3B 125(5) . . ? H3A OW3 H3B 107(3) . . ? OW4B OW4A Fe 89(4) . . ? OW4B OW4A H4A 133(7) . . ? Fe OW4A H4A 127(6) . . ? OW4B OW4A H4B 28(8) . . ? Fe OW4A H4B 103(7) . . ? H4A OW4A H4B 107(3) . . ? OW4A OW4B Fe 77(4) . . ? OW4A OW4B H4A 28(5) . . ? Fe OW4B H4A 100(4) . . ? OW4A OW4B H4B 115(10) . . ? Fe OW4B H4B 122(10) . . ? H4A OW4B H4B 89(8) . . ? Fe2 OW5 H5A 112(5) . . ? Fe2 OW5 H5B 115(5) . . ? H5A OW5 H5B 107(3) . . ? Fe1 OW6 H6A 105(5) 1_455 . ? Fe1 OW6 H6B 122(5) 1_455 . ? H6A OW6 H6B 107(3) . . ? OW7 OW7 H7A 66(10) 2_656 . ? OW7 OW7 H7B 127(10) 2_656 . ? H7A OW7 H7B 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 OH1 H1 O3 0.81(2) 2.07(3) 2.855(4) 162(7) . OH2 H2 O5 0.82(2) 2.07(3) 2.849(4) 158(7) 1_565 OW1 H1B O5 0.81(2) 2.04(3) 2.813(5) 160(6) . OW1 H1A O1 0.81(2) 2.42(5) 3.082(5) 139(7) 2_665 OW1 H1A OW3 0.81(2) 2.49(5) 3.081(6) 131(6) 2_665 OW2 H2B O3 0.80(2) 2.19(3) 2.902(5) 149(6) . OW2 H2A OW3 0.80(2) 2.13(4) 2.828(6) 147(6) 2_666 OW3 H3A O1 0.81(2) 1.94(3) 2.703(5) 157(6) 2_665 OW3 H3B O7 0.82(2) 2.02(3) 2.813(5) 163(7) 2_666 OW4A H4B OW7 0.83(2) 1.91(3) 2.73(2) 169(10) . OW4A H4B OW7 0.83(2) 2.03(3) 2.82(2) 161(8) 2_656 OW4A H4A OW6 0.80(2) 2.35(5) 3.023(14) 142(7) 1_655 OW5 H5A O2 0.82(2) 1.88(3) 2.672(5) 163(8) 2_665 OW5 H5B OW2 0.81(2) 1.96(3) 2.762(5) 171(8) 2_666 OW6 H6B OW1 0.80(2) 1.97(2) 2.773(5) 174(7) 2 OW6 H6A O6 0.82(2) 1.85(2) 2.661(5) 169(8) 2_556 OW7 H7A OW5 0.83(2) 2.02(5) 2.817(15) 163(16) 2_666 OW7 H7B O7 0.83(2) 2.16(7) 2.920(13) 153(14) 2_656 _refine_diff_density_max 0.732 _refine_diff_density_min -0.661 _refine_diff_density_rms 0.129 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL ferrostrunzite CELL 0.71075 10.1990 9.8118 7.3064 90.977 97.900 117.412 ZERR 2 0.0007 0.0005 0.0003 0.006 0.007 0.008 LATT 1 SFAC H O P FE UNIT 28 32 4 6 SHEL 999 0.9 L.S. 4 FMAP 2 PLAN 50 HTAB 2.5 HTAB OH1 O3 EQIV $1 x, y+1, z HTAB OH2 O5_$1 HTAB OW1 O5 EQIV $2 -x, -y+1, -z EQIV $3 -x+1, -y+1, -z HTAB OW1 O1_$3 HTAB OW1 OW3_$3 HTAB OW2 O3 EQIV $4 -x+1, -y+1, -z+1 HTAB OW2 OW3_$4 HTAB OW3 O1_$3 HTAB OW3 O7_$4 HTAB OW4A OW7 EQIV $5 -x+1, -y, -z+1 HTAB OW4A OW7_$5 EQIV $6 x+1, y, z HTAB OW4A OW6_$6 HTAB OW5 O2_$3 HTAB OW5 OW2_$4 EQIV $7 -x, -y, -z HTAB OW6 OW1_$7 EQIV $8 -x, -y, -z+1 HTAB OW6 O6_$8 HTAB OW7 OW5_$4 HTAB OW7 O7_$5 BOND $H DFIX 0.82 0.02 OH1 H1 OH2 H2 OW1 H1a OW1 H1b OW2 H2a OW2 H2b OW3 H3a OW3 H3b DFIX 0.82 0.02 OW4A H4A OW4A H4B OW5 H5a OW5 H5b OW6 H6a OW6 H6b DFIX 0.82 0.02 OW7 H7A OW7 H7B DFIX 1.30 0.02 H1a H1b H2a H2b H3a H3b H4a H4b H5a H5b H6a H6b H7A H7B EADP OW4A OW4B ACTA SIZE 0.160 0.050 0.020 WGHT 0.039000 1.898000 EXTI 0.000000 FVAR 1.36865 0.64270 0.03946 0.03000 0.06335 FE 4 0.503875 0.333965 0.244270 11.00000 0.01656 0.01758 = 0.01607 0.00327 0.00583 0.00863 FE1 4 0.968415 0.242911 0.136550 11.00000 0.01611 0.01151 = 0.00827 0.00180 0.00161 0.00810 FE2 4 0.026036 0.770689 0.363282 11.00000 0.01936 0.01193 = 0.00908 0.00146 0.00192 0.00878 P1 3 0.814020 0.469059 0.062116 11.00000 0.01711 0.01090 = 0.00901 0.00255 0.00341 0.00934 P2 3 0.191837 0.152487 0.432821 11.00000 0.01186 0.00953 = 0.00962 0.00266 0.00156 0.00536 O1 2 0.651220 0.429195 0.067128 11.00000 0.02083 0.03900 = 0.01705 0.00681 0.00873 0.01723 O2 2 0.822623 0.318136 0.029072 11.00000 0.02636 0.01501 = 0.01430 0.00024 -0.00104 0.01489 O3 2 0.913509 0.554283 0.246865 11.00000 0.01505 0.00609 = 0.01248 -0.00332 -0.00597 0.00199 O4 2 0.860688 0.565937 0.898016 11.00000 0.01663 0.01275 = 0.01169 0.00227 -0.00023 0.00317 O5 2 0.098440 0.147981 0.244692 11.00000 0.01852 0.01323 = 0.01024 0.00122 -0.00025 0.00965 O6 2 0.151099 -0.014098 0.475654 11.00000 0.01810 0.01180 = 0.01051 0.00270 0.00044 0.00671 O7 2 0.358489 0.240082 0.424215 11.00000 0.01368 0.02455 = 0.01986 0.00626 0.00479 0.00449 O8 2 0.161435 0.231957 0.592596 11.00000 0.01742 0.01619 = 0.01010 -0.00255 -0.00185 0.01000 OH1 2 0.958001 0.307120 0.390056 11.00000 0.01998 0.01183 = 0.01048 0.00247 -0.00024 0.00941 H1 1 0.943474 0.380855 0.372640 11.00000 51.00000 OH2 2 0.033645 0.845394 0.111495 11.00000 0.02446 0.01413 = 0.00658 0.00078 0.00172 0.01017 H2 1 0.043440 0.932976 0.119709 11.00000 51.00000 OW1 2 0.315500 0.249418 0.009736 11.00000 0.02629 0.02643 = 0.02124 0.00242 0.00408 0.01596 H1A 1 0.319617 0.311724 -0.064207 11.00000 51.00000 H1B 1 0.245491 0.233021 0.062706 11.00000 51.00000 OW2 2 0.684638 0.429577 0.481267 11.00000 0.02761 0.02961 = 0.01496 0.00558 0.00645 0.01304 H2A 1 0.669920 0.465592 0.570302 11.00000 51.00000 H2B 1 0.753767 0.494025 0.440557 11.00000 51.00000 OW3 2 0.489277 0.546052 0.262547 11.00000 0.03460 0.02223 = 0.01837 -0.00114 -0.00509 0.01643 H3A 1 0.455377 0.577544 0.176549 11.00000 51.00000 H3B 1 0.543742 0.620202 0.337253 11.00000 51.00000 OW4A 2 0.531222 0.133755 0.172331 21.00000 0.03539 0.03406 = 0.05055 0.01531 0.02936 0.01999 H4A 1 0.599041 0.133211 0.128568 11.00000 51.00000 H4B 1 0.529444 0.094363 0.271894 11.00000 51.00000 OW4B 2 0.502743 0.105885 0.229652 -21.00000 0.03539 0.03406 = 0.05055 0.01531 0.02936 0.01999 OW5 2 0.229469 0.766888 0.333807 11.00000 0.01994 0.03520 = 0.01502 -0.00209 -0.00351 0.01848 H5A 1 0.232456 0.747924 0.225836 11.00000 51.00000 H5B 1 0.246615 0.706643 0.392914 11.00000 51.00000 OW6 2 -0.226022 0.038944 0.167667 11.00000 0.02977 0.01710 = 0.01172 0.00290 0.00255 0.01017 H6A 1 -0.214583 0.024360 0.277428 11.00000 51.00000 H6B 1 -0.249854 -0.041290 0.109478 11.00000 51.00000 OW7 2 0.520360 -0.028879 0.474476 20.50000 0.03316 H7A 1 0.582255 0.045103 0.547581 10.50000 51.00000 H7B 1 0.527563 -0.103162 0.516793 10.50000 51.00000 HKLF 4 REM ferrostrunzite REM R1 = 0.0282 for 1579 Fo > 4sig(Fo) and 0.0349 for all 1828 data REM 250 parameters refined using 23 restraints END WGHT 0.0345 1.9867 REM Instructions for potential hydrogen bonds HTAB OH1 O3 EQIV $9 -x+2, -y+1, -z+1 HTAB OH1 OH1_$9 HTAB OH1 OW2 HTAB OH2 O5_$1 EQIV $10 -x, -y+2, -z HTAB OH2 OH2_$10 HTAB OW1 O1_$3 EQIV $11 x, y, z-1 HTAB OW1 O8_$11 HTAB OW1 OW3_$3 HTAB OW1 O4_$4 HTAB OW1 O5 HTAB OW1 OH2_$2 HTAB OW2 O4 HTAB OW2 O7_$4 HTAB OW2 OW3_$4 HTAB OW2 O3 HTAB OW2 O8_$4 HTAB OW2 OH1_$9 HTAB OW3 O1_$3 HTAB OW3 O4_$4 HTAB OW3 O7_$4 HTAB OW3 O8_$4 HTAB OW4A O2 HTAB OW4A OW6_$6 HTAB OW4B O2 HTAB OW4B OW6_$6 HTAB OW4A OW7 HTAB OW4A OW7_$5 HTAB OW4B OW6_$6 HTAB OW4B OW7 HTAB OW4B OW7_$5 HTAB OW5 O2_$3 HTAB OW5 O4_$4 HTAB OW5 OW2_$4 HTAB OW6 O6_$8 HTAB OW6 O8_$8 EQIV $12 x-1, y, z HTAB OW6 OW7_$12 HTAB OW6 OW1_$7 HTAB OW6 OW4A_$7 HTAB OW6 OW4B_$7 HTAB OW7 OW5_$4 HTAB OW7 O7_$5 HTAB OW7 OW2_$5 HTAB OW7 OW4A_$5 REM Highest difference peak 0.732, deepest hole -0.661, 1-sigma level 0.129 Q1 1 0.6032 0.3797 0.1474 11.00000 0.05 0.73 Q2 1 0.7208 0.4208 0.1181 11.00000 0.05 0.66 Q3 1 0.3152 0.8439 0.3569 11.00000 0.05 0.59 Q4 1 0.8344 0.5108 0.1922 11.00000 0.05 0.56 Q5 1 1.0656 0.2940 0.0635 11.00000 0.05 0.53 Q6 1 0.4130 0.3013 0.3470 11.00000 0.05 0.53 Q7 1 0.8991 0.3804 -0.0009 11.00000 0.05 0.49 Q8 1 0.9888 0.6248 0.2905 11.00000 0.05 0.49 Q9 1 0.9467 0.5820 0.1361 11.00000 0.05 0.48 Q10 1 0.2180 0.0095 0.5339 11.00000 0.05 0.45 Q11 1 0.1163 0.1483 0.5204 11.00000 0.05 0.44 Q12 1 0.8682 0.2594 0.3851 11.00000 0.05 0.43 Q13 1 0.7842 0.5183 0.8872 11.00000 0.05 0.43 Q14 1 0.8738 0.5064 0.9641 11.00000 0.05 0.43 Q15 1 0.4193 0.0639 0.3029 11.00000 0.05 0.42 Q16 1 0.3057 0.2232 0.3590 11.00000 0.05 0.42 Q17 1 0.1592 -0.0653 0.4078 11.00000 0.05 0.42 Q18 1 -0.0646 0.7319 0.4439 11.00000 0.05 0.42 Q19 1 0.6473 0.3578 0.0394 11.00000 0.05 0.41 Q20 1 0.1828 0.5928 0.1760 11.00000 0.05 0.40 Q21 1 0.8791 0.2011 0.2353 11.00000 0.05 0.39 Q22 1 0.9920 0.2649 0.3209 11.00000 0.05 0.39 Q23 1 0.1210 0.7074 0.3282 11.00000 0.05 0.38 Q24 1 0.5805 0.6122 0.1747 11.00000 0.05 0.38 Q25 1 0.8921 0.6347 0.2627 11.00000 0.05 0.38 Q26 1 0.9561 0.2554 0.4754 11.00000 0.05 0.37 Q27 1 0.8706 0.3259 0.0924 11.00000 0.05 0.36 Q28 1 0.7980 0.3611 -0.0060 11.00000 0.05 0.35 Q29 1 0.1158 0.8132 0.2683 11.00000 0.05 0.35 Q30 1 0.2166 0.8975 0.2358 11.00000 0.05 0.34 Q31 1 0.1779 0.8473 0.3669 11.00000 0.05 0.33 Q32 1 0.1546 0.1785 0.3183 11.00000 0.05 0.32 Q33 1 -0.3484 -0.1460 0.1427 11.00000 0.05 0.32 Q34 1 0.4018 0.2691 -0.0260 11.00000 0.05 0.32 Q35 1 0.4942 -0.0474 0.5629 11.00000 0.05 0.31 Q36 1 0.1004 -0.0284 0.5542 11.00000 0.05 0.31 Q37 1 0.5872 -0.0939 0.2955 11.00000 0.05 0.30 Q38 1 0.5576 0.1024 0.6121 11.00000 0.05 0.30 Q39 1 0.6385 -0.0254 0.4979 11.00000 0.05 0.29 Q40 1 0.5999 0.1350 -0.1003 11.00000 0.05 0.29 Q41 1 0.0455 0.1740 0.2429 11.00000 0.05 0.29 Q42 1 0.4044 -0.1607 0.5089 11.00000 0.05 0.29 Q43 1 0.9405 0.4837 0.8077 11.00000 0.05 0.29 Q44 1 0.0228 -0.1055 0.4818 11.00000 0.05 0.29 Q45 1 0.8481 0.4160 0.0886 11.00000 0.05 0.28 Q46 1 0.1532 0.1976 0.6808 11.00000 0.05 0.28 Q47 1 -0.2416 0.1824 0.3003 11.00000 0.05 0.28 Q48 1 0.6292 0.2885 0.1196 11.00000 0.05 0.28 Q49 1 0.3819 0.2661 0.0736 11.00000 0.05 0.28 Q50 1 0.3534 0.7633 0.3155 11.00000 0.05 0.28 ; _shelx_res_checksum 7832 _shelx_hkl_file ; -1 0 1 58.27 11.74 1 0 -1 24.66 7.71 1 0 -1 17.40 10.23 0 -1 1 170.37 22.73 0 1 -1 171.83 9.27 0 -1 1 166.55 9.09 0 1 -1 164.15 15.24 -1 1 1 300.09 18.63 -1 1 1 300.11 10.74 1 -1 -1 312.21 16.03 1 -1 -1 289.59 9.93 -1 1 1 308.23 9.59 1 -1 -1 378.75 26.34 -1 1 -123724.17 528.56 -1 1 -125085.74 513.00 1 -1 125023.47 514.63 0 -1 -130426.81 650.06 0 1 130502.04 643.78 0 -1 -129708.29 628.03 0 1 128912.83 643.41 0 1 130000.00 642.68 0 -1 -131130.07 642.56 -1 0 -1 61.32 11.13 1 0 1 77.77 15.99 -1 -1 0 3149.19 89.12 1 1 0 3073.47 70.77 -1 -1 0 3013.83 68.51 -2 1 0 2618.57 59.57 2 -1 0 2485.11 54.10 -2 1 0 2757.39 57.90 -2 1 0 2538.90 54.13 2 -1 0 2593.39 54.93 -1 2 0 2135.69 39.16 -1 2 0 2293.55 76.13 1 -2 0 2262.60 55.29 1 -2 0 2256.01 39.97 -1 2 0 2199.87 54.45 1 -2 0 2221.77 55.48 1 1 -1 561.39 27.75 1 1 -1 563.15 23.52 -1 -1 1 530.51 23.09 -1 -1 1 559.68 28.85 2 0 013702.52 305.94 -2 0 013421.72 256.90 -2 0 013822.45 313.83 2 0 013506.28 271.67 -2 1 1 614.14 23.12 -2 1 1 625.10 46.26 2 -1 -1 687.62 32.55 -2 1 1 621.28 21.13 2 -1 -1 697.15 21.82 0 2 017880.12 370.99 0 2 017587.83 397.16 0 2 018686.44 405.71 0 -2 018369.47 414.96 0 -2 018469.48 387.21 -2 2 018321.48 381.85 -2 2 018262.17 417.20 2 -2 018185.36 412.99 2 -2 018315.58 413.24 -2 2 018046.91 402.47 2 -2 018273.50 377.30 2 0 -1 -0.19 8.74 2 0 -1 6.92 9.87 -2 0 1 8.18 9.00 -1 2 -1 4635.25 97.80 -1 2 -1 4759.96 108.92 1 -2 1 4576.08 98.87 1 -2 1 4821.45 110.69 1 -2 -1 4758.96 57.39 1 -2 -1 4748.49 104.62 -1 2 1 4651.30 95.62 -1 2 1 4713.81 107.05 1 -2 -1 4692.85 97.60 1 1 1 2141.54 33.60 1 1 1 2157.15 71.37 -1 -1 -1 2032.47 52.15 -1 -1 -1 2132.74 55.16 -1 -1 -1 2094.83 27.82 2 -1 1 1425.71 29.73 -2 1 -1 1405.42 47.53 -2 1 -1 1406.97 29.54 -2 1 -1 1361.39 40.56 2 -1 1 1411.75 64.68 0 -2 1 216.42 32.44 0 -2 1 204.41 28.15 0 2 -1 242.79 21.59 0 2 -1 182.71 17.82 2 -2 -1 32.48 13.35 2 -2 -1 16.12 4.45 -2 2 1 46.91 20.54 -2 2 1 15.39 10.11 -2 2 1 27.49 5.19 2 -2 -1 30.00 10.54 0 0 -2 -1.00 11.63 0 0 -2 -5.15 7.17 0 2 1 4678.23 96.93 0 -2 -1 4779.05 91.99 0 -2 -1 4883.68 109.95 0 2 1 4779.46 90.41 0 2 1 4761.84 106.51 0 -2 -1 4841.27 95.31 -2 2 -1 6755.14 147.11 -2 2 -1 7041.07 155.14 -2 2 -1 6736.81 147.48 2 -2 1 6843.90 151.85 1 0 -2 1232.33 39.32 1 0 -2 1253.61 48.43 -1 0 2 1144.51 42.93 2 0 1 3.23 11.11 -2 0 -1 8.99 2.33 -2 0 -1 25.68 11.60 0 -1 217258.13 325.65 0 1 -217084.68 460.26 0 -1 217215.81 426.05 0 1 -217090.14 311.62 1 -1 -212435.03 208.90 -1 1 212469.26 253.04 -1 1 212777.30 297.40 1 -1 -212828.53 279.24 -1 1 212368.95 215.14 1 -1 -212329.36 281.59 2 1 0 461.55 34.32 -2 -1 0 405.30 51.20 -1 -2 024385.79 652.12 -1 -2 024258.48 618.17 1 2 024692.30 612.10 1 2 024188.03 612.58 -3 1 0 1137.71 52.82 -3 1 0 1125.85 46.40 3 -1 0 1135.25 44.46 3 -1 0 1156.57 37.20 -3 2 024308.49 581.52 3 -2 024494.55 603.30 3 -2 024599.11 622.30 3 -2 024628.45 604.76 -3 2 024648.59 615.41 -3 2 023185.98 587.58 2 1 -124687.28 632.83 -2 -1 124880.14 622.88 -2 -1 124998.27 653.42 -1 1 -211356.77 274.89 -1 1 -210806.12 208.68 1 -1 211094.22 202.98 1 -3 017111.32 386.44 -1 3 016702.32 353.07 -1 3 016369.63 397.39 -1 3 017275.51 420.08 1 -3 016774.96 404.37 1 -3 017049.13 416.50 0 -1 -213528.82 276.99 0 1 213344.27 284.91 0 1 213528.41 249.76 0 -1 -213842.69 283.89 0 -1 -213916.79 255.21 3 -1 -123687.75 605.01 -3 1 124367.01 610.88 -3 1 125066.96 642.06 3 -1 -124685.29 612.75 2 -3 021311.89 575.15 2 -3 021496.85 577.77 -2 3 021417.16 545.52 -2 3 021155.15 523.44 -2 3 021019.47 454.21 1 2 -1 426.68 32.75 -1 -2 1 386.96 31.71 -1 -2 1 446.24 43.68 1 2 -1 422.70 29.55 1 1 -2 402.59 31.12 -1 -1 2 391.85 30.69 -1 -1 2 372.68 24.72 -1 0 -219243.19 455.61 1 0 219474.89 457.61 -2 1 2 1951.06 70.06 -2 1 2 1840.36 38.60 2 -1 -2 1809.31 93.89 2 -1 -2 1844.90 55.09 -2 1 2 1859.82 47.73 3 -2 -1 11.00 11.15 3 -2 -1 25.13 17.87 3 -2 -1 34.40 20.98 -3 2 1 29.77 14.07 -3 2 1 1.12 8.23 -3 2 1 1.30 17.69 -2 0 230911.31 800.74 2 0 -230881.93 791.66 2 0 -229939.42 818.60 -1 3 -1 187.26 33.23 1 -3 1 158.28 22.34 -1 3 -1 205.01 21.90 1 -3 1 153.15 22.63 3 0 0 2140.06 106.97 -3 0 0 2237.46 79.75 3 0 0 2067.49 51.21 -2 3 1 10.02 2.87 -2 3 1 5.58 2.23 -2 3 1 7.39 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2 275.39 92.89 -11 5 2 380.61 82.46 11 -6 -1 648.70 168.41 -11 6 1 852.02 186.13 -11 6 1 671.91 175.34 -11 6 1 491.40 123.71 11 -6 -1 726.85 91.87 -1 7 -6 479.36 115.58 1 -7 6 457.87 110.07 -1 7 -6 462.02 72.11 1 -7 6 1.86 130.13 -6 4 -6 298.07 79.23 -6 4 -6 319.21 102.68 -6 4 -6 377.10 108.05 -6 4 -6 250.98 57.59 6 0 -7 112.89 72.29 6 0 -7 65.05 55.97 -6 0 7 9.84 41.86 -6 0 7 29.28 94.49 -6 0 7 101.72 27.31 8 3 -1 24.68 55.08 -8 -3 1 -4.79 52.69 8 3 -1 41.49 51.00 -8 -3 1 2.16 85.68 -3 -7 4 2096.13 234.31 -3 -7 4 2351.63 198.07 3 7 -4 2184.72 217.97 -9 6 5 145.80 45.20 -9 6 5 177.99 89.86 9 -6 -5 58.99 26.45 9 -6 -5 219.14 76.03 -9 6 5 106.19 51.19 -10 6 4 311.46 67.71 -10 6 4 363.43 125.29 -10 6 4 3.25 127.92 10 -6 -4 561.49 106.71 10 -6 -4 396.08 76.35 6 5 -3 538.42 95.53 -6 -5 3 -10.72 90.16 -6 -5 3 1.54 161.03 -2 -4 -6 176.28 73.79 -2 -4 -6 122.26 88.08 9 0 2 1052.71 130.74 -9 0 -2 -0.51 140.00 -4 -7 2 14.25 61.51 -4 -7 2 -0.77 64.95 4 7 -2 233.13 93.02 -3 10 2 804.61 169.50 -3 10 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189.19 -5 5 7 -42.67 50.13 5 -5 -7 24.33 14.88 5 -5 -7 -61.95 40.50 -5 5 7 24.23 14.69 5 -5 -7 -3.14 13.02 1 9 -2 2042.39 266.35 -1 -9 2 2098.88 300.82 -1 -9 2 2111.97 322.27 1 9 -2 2002.13 201.03 1 9 -2 2058.04 202.78 -3 5 -7 864.04 152.71 -3 5 -7 939.54 63.94 -3 5 -7 891.11 161.94 -10 1 -1 1605.35 216.21 10 -1 1 2022.30 286.95 10 -1 1 1599.84 133.28 2 -1 -8 1851.84 155.16 2 -1 -8 1793.52 169.64 2 -1 -8 1916.51 148.00 2 1 -8 597.00 114.47 2 1 -8 626.03 121.23 0 8 -5 687.66 97.55 0 -8 5 665.74 101.03 0 -8 5 -8.26 141.99 0 8 -5 565.00 179.90 -5 -6 -1 226.08 122.55 5 6 1 104.79 108.54 5 6 1 127.85 72.16 -5 -6 -1 129.77 78.18 -3 9 4 466.48 129.03 3 -9 -4 281.07 92.58 3 -9 -4 385.86 82.34 -3 9 4 373.36 109.99 9 -8 -4 12.24 42.14 -9 8 4 -37.37 31.88 -9 8 4 58.10 51.17 -8 -1 -3 -4.56 32.35 -8 -1 -3 14.02 59.53 1 -10 1 825.23 137.68 -1 10 -1 -35.19 203.84 -1 10 -1 17.50 149.12 -1 10 -1 914.65 135.00 1 -10 1 731.38 107.38 -1 -5 -6 681.25 131.52 -1 -5 -6 767.59 94.79 -1 -5 -6 745.48 56.92 1 -9 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139.03 6 4 -5 52.51 113.54 -6 -4 5 1.37 85.02 -6 -4 5 115.95 59.08 6 4 -5 251.35 120.94 -5 -4 -4 354.83 100.63 5 4 4 340.74 93.41 -5 -4 -4 357.27 132.96 -5 10 3 53.83 42.69 -5 10 3 -4.63 46.83 5 -10 -3 -32.94 32.85 5 -10 -3 3.25 52.29 -4 4 -7 793.32 209.31 -4 4 -7 668.21 90.50 -4 4 -7 680.25 55.27 -4 4 -7 780.03 132.51 3 4 -7 1363.17 189.17 -3 -4 7 1069.59 113.40 -3 -4 7 18.95 268.58 3 4 -7 1267.92 158.71 6 -10 -3 125.32 72.85 -6 10 3 198.37 64.60 -6 10 3 49.27 140.88 6 -10 -3 8.06 70.87 -8 9 -3 76.44 39.30 -8 9 -3 -18.53 46.48 8 -9 3 8.08 48.14 -8 9 -3 23.24 40.44 -8 9 -3 -44.18 42.80 -5 -5 5 766.57 115.12 -5 -5 5 604.51 238.66 5 5 -5 700.06 143.11 1 -1 -8 1437.15 198.61 1 -1 -8 1114.11 183.23 1 -1 -8 1206.78 129.10 -6 7 6 696.21 154.52 -6 7 6 583.43 118.66 6 -7 -6 603.87 123.53 6 -7 -6 663.50 84.12 -10 0 2 1816.57 219.33 10 0 -2 1677.23 159.27 10 0 -2 1359.73 286.08 9 -9 -3 2954.90 327.41 -9 9 3 2353.84 287.93 9 -9 -3 2488.11 244.01 -9 9 3 2369.07 200.60 -10 8 3 81.37 31.21 -10 8 3 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