data_MLCRTUR_0m _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic 'tourmaline' _chemical_name_mineral 'chromium-dravite' _chemical_formula_sum 'Al4.67 H3 B3 Ca0.77 Cr3.06 Mg1.27 O31 Si6' _chemical_formula_weight 1046.99 _chemical_compound_source '#1 mine, Balmat, NY, USA' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 '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' _space_group_crystal_system trigonal _space_group_IT_number 160 _space_group_name_H-M_alt 'R 3 m :H' _space_group_name_Hall 'R 3 -2"' _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' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a 16.0242(3) _cell_length_b 16.0242(3) _cell_length_c 7.3002(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1623.37(8) _cell_formula_units_Z 3 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7766 _cell_measurement_theta_min 6.31 _cell_measurement_theta_max 65.92 _exptl_crystal_density_diffrn 3.213 _exptl_crystal_F_000 1545 _exptl_crystal_description 'gem quality subhedral' _exptl_crystal_size_max 0.164 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.063 _exptl_absorpt_coefficient_mu 2.414 _shelx_estimated_absorpt_T_min 0.6959 _shelx_estimated_absorpt_T_max 0.7465 _diffrn_measurement_device_type 'Bruker Apex II' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6959 _exptl_absorpt_correction_T_max 0.7465 _exptl_absorpt_process_details 'SADABS 2008-1' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 11837 _diffrn_reflns_av_unetI/netI 0.0146 _diffrn_reflns_av_R_equivalents 0.0215 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.542 _diffrn_reflns_theta_max 33.000 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.968 _diffrn_reflns_point_group_measured_fraction_full 0.988 _reflns_number_total 1438 _reflns_number_gt 1422 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.954 _reflns_Friedel_fraction_max 0.953 _reflns_Friedel_fraction_full 0.986 _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^)+(0.0172P)^2^+0.0232P] 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 0.00002(12) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; Flack x determined using 688 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.016(8) _chemical_absolute_configuration ? _refine_ls_number_reflns 1438 _refine_ls_number_parameters 94 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0133 _refine_ls_R_factor_gt 0.0128 _refine_ls_wR_factor_ref 0.0296 _refine_ls_wR_factor_gt 0.0294 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Ca Ca 1.0000 1.0000 0.7500 0.0211(3) Uani 0.775(5) 6 d S T P . . Si Si 0.80928(3) 0.81100(3) 0.97558(18) 0.00586(10) Uani 1 1 d . . . . . B B 0.89009(8) 0.78019(17) 0.5217(4) 0.0075(4) Uani 1 2 d S T P . . CrY Cr 0.87614(3) 0.93807(2) 1.33818(18) 0.00566(13) Uani 0.578(5) 2 d S T P . . MgY Mg 0.87614(3) 0.93807(2) 1.33818(18) 0.00566(13) Uani 0.422(5) 2 d S T P . . AlZ Al 0.70206(3) 0.73812(3) 1.36511(18) 0.00640(10) Uani 0.779(4) 1 d . . P . . CrZ Cr 0.70206(3) 0.73812(3) 1.36511(18) 0.00640(10) Uani 0.221(4) 1 d . . P . . O1 O 1.0000 1.0000 1.2073(4) 0.0082(5) Uani 1 6 d S T P . . O2 O 0.93962(6) 0.87924(11) 0.4895(3) 0.0095(3) Uani 1 2 d S T P . . O3 O 0.74055(12) 0.87028(6) 1.4644(3) 0.0120(3) Uani 1 2 d S T P . . H3 H 0.742(3) 0.8709(15) 1.572(6) 0.055(14) Uiso 1 2 d S . P . . O4 O 0.90760(6) 0.81520(12) 0.9038(3) 0.0114(3) Uani 1 2 d S T P . . O5 O 0.81809(12) 0.90905(6) 0.8841(3) 0.0109(3) Uani 1 2 d S T P . . O6 O 0.80722(8) 0.81650(8) 1.1955(2) 0.0091(2) Uani 1 1 d . . . . . O7 O 0.71636(8) 0.71695(7) 0.8994(2) 0.0105(2) Uani 1 1 d . . . . . O8 O 0.79204(8) 0.73156(8) 0.5360(2) 0.0118(2) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ca 0.0205(4) 0.0205(4) 0.0221(6) 0.000 0.000 0.0103(2) Si 0.00540(19) 0.00498(17) 0.00706(19) -0.00066(13) -0.00048(14) 0.00248(13) B 0.0075(7) 0.0076(9) 0.0075(9) 0.0005(7) 0.0002(3) 0.0038(4) CrY 0.0054(2) 0.00441(16) 0.0075(2) -0.00071(7) -0.00142(13) 0.00268(10) MgY 0.0054(2) 0.00441(16) 0.0075(2) -0.00071(7) -0.00142(13) 0.00268(10) AlZ 0.00594(17) 0.00629(17) 0.00694(16) 0.00040(12) -0.00004(12) 0.00304(13) CrZ 0.00594(17) 0.00629(17) 0.00694(16) 0.00040(12) -0.00004(12) 0.00304(13) O1 0.0080(7) 0.0080(7) 0.0087(12) 0.000 0.000 0.0040(3) O2 0.0081(5) 0.0070(6) 0.0131(8) 0.0009(5) 0.0004(2) 0.0035(3) O3 0.0174(8) 0.0132(5) 0.0067(7) 0.0005(3) 0.0011(6) 0.0087(4) O4 0.0092(5) 0.0173(8) 0.0103(7) -0.0011(6) -0.0006(3) 0.0086(4) O5 0.0162(8) 0.0083(5) 0.0109(7) 0.0009(3) 0.0018(6) 0.0081(4) O6 0.0112(5) 0.0086(5) 0.0074(5) -0.0013(3) -0.0012(4) 0.0050(4) O7 0.0088(5) 0.0079(5) 0.0115(5) -0.0015(4) -0.0031(4) 0.0017(4) O8 0.0070(5) 0.0095(5) 0.0186(5) 0.0025(4) 0.0010(4) 0.0040(4) _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 Ca O2 2.5345(18) 3_675 ? Ca O2 2.5346(18) . ? Ca O2 2.5346(18) 2_765 ? Ca O5 2.7075(17) 3_675 ? Ca O5 2.7075(17) . ? Ca O5 2.7076(17) 2_765 ? Ca O4 2.7994(18) 3_675 ? Ca O4 2.7995(18) . ? Ca O4 2.7995(18) 2_765 ? Ca Si 3.4595(7) 4_775 ? Ca Si 3.4595(7) 2_765 ? Ca Si 3.4595(7) 3_675 ? Si O7 1.5980(11) . ? Si O6 1.6095(12) . ? Si O4 1.6296(7) . ? Si O5 1.6471(8) . ? B O8 1.3647(16) . ? B O8 1.3648(16) 5_655 ? B O2 1.394(3) . ? CrY O1 1.9664(13) . ? CrY O6 1.9868(12) . ? CrY O6 1.9868(11) 6_565 ? CrY O2 2.0257(11) 3_676 ? CrY O2 2.0258(11) 1_556 ? CrY O3 2.0952(17) . ? CrY CrY 2.9773(7) 3_675 ? CrY MgY 2.9773(7) 3_675 ? CrY MgY 2.9773(7) 2_765 ? CrY CrY 2.9773(7) 2_765 ? CrY Ca 3.4631(12) 1_556 ? AlZ O8 1.9330(11) 14_655 ? AlZ O7 1.9455(12) 14_655 ? AlZ O8 1.9489(12) 1_556 ? AlZ O6 1.9577(12) . ? AlZ O7 1.9825(11) 9_565 ? AlZ O3 2.0211(8) . ? AlZ AlZ 2.9784(4) 9_565 ? AlZ CrZ 2.9784(4) 9_565 ? AlZ AlZ 2.9784(4) 14_654 ? AlZ CrZ 2.9784(4) 14_654 ? O1 MgY 1.9664(13) 3_675 ? O1 CrY 1.9664(13) 3_675 ? O1 CrY 1.9665(13) 2_765 ? O1 MgY 1.9665(13) 2_765 ? O2 MgY 2.0256(11) 1_554 ? O2 CrY 2.0256(11) 1_554 ? O2 MgY 2.0257(11) 2_764 ? O2 CrY 2.0257(11) 2_764 ? O3 CrZ 2.0211(8) 6_565 ? O3 AlZ 2.0211(8) 6_565 ? O4 Si 1.6296(7) 5_655 ? O5 Si 1.6471(8) 6_565 ? O7 CrZ 1.9454(12) 9_564 ? O7 AlZ 1.9454(12) 9_564 ? O7 AlZ 1.9825(11) 14_654 ? O7 CrZ 1.9825(11) 14_654 ? O8 CrZ 1.9331(11) 9_564 ? O8 AlZ 1.9331(11) 9_564 ? O8 AlZ 1.9489(12) 1_554 ? O8 CrZ 1.9489(12) 1_554 ? 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 O2 Ca O2 69.87(6) 3_675 . ? O2 Ca O2 69.87(6) 3_675 2_765 ? O2 Ca O2 69.87(6) . 2_765 ? O2 Ca O5 87.88(4) 3_675 3_675 ? O2 Ca O5 152.58(6) . 3_675 ? O2 Ca O5 87.87(4) 2_765 3_675 ? O2 Ca O5 87.87(4) 3_675 . ? O2 Ca O5 87.87(4) . . ? O2 Ca O5 152.58(7) 2_765 . ? O5 Ca O5 107.70(5) 3_675 . ? O2 Ca O5 152.58(6) 3_675 2_765 ? O2 Ca O5 87.87(4) . 2_765 ? O2 Ca O5 87.87(4) 2_765 2_765 ? O5 Ca O5 107.70(5) 3_675 2_765 ? O5 Ca O5 107.70(5) . 2_765 ? O2 Ca O4 72.25(5) 3_675 3_675 ? O2 Ca O4 127.13(3) . 3_675 ? O2 Ca O4 127.13(3) 2_765 3_675 ? O5 Ca O4 55.111(16) 3_675 3_675 ? O5 Ca O4 55.110(16) . 3_675 ? O5 Ca O4 135.17(7) 2_765 3_675 ? O2 Ca O4 127.13(3) 3_675 . ? O2 Ca O4 72.24(5) . . ? O2 Ca O4 127.13(3) 2_765 . ? O5 Ca O4 135.17(7) 3_675 . ? O5 Ca O4 55.110(16) . . ? O5 Ca O4 55.110(16) 2_765 . ? O4 Ca O4 105.00(5) 3_675 . ? O2 Ca O4 127.13(3) 3_675 2_765 ? O2 Ca O4 127.13(3) . 2_765 ? O2 Ca O4 72.24(5) 2_765 2_765 ? O5 Ca O4 55.110(16) 3_675 2_765 ? O5 Ca O4 135.17(7) . 2_765 ? O5 Ca O4 55.109(16) 2_765 2_765 ? O4 Ca O4 105.00(5) 3_675 2_765 ? O4 Ca O4 105.00(5) . 2_765 ? O2 Ca Si 110.643(15) 3_675 4_775 ? O2 Ca Si 149.65(3) . 4_775 ? O2 Ca Si 81.71(3) 2_765 4_775 ? O5 Ca Si 27.702(15) 3_675 4_775 ? O5 Ca Si 122.33(5) . 4_775 ? O5 Ca Si 80.47(2) 2_765 4_775 ? O4 Ca Si 78.63(2) 3_675 4_775 ? O4 Ca Si 120.66(5) . 4_775 ? O4 Ca Si 27.701(13) 2_765 4_775 ? O2 Ca Si 149.65(3) 3_675 2_765 ? O2 Ca Si 110.643(15) . 2_765 ? O2 Ca Si 81.71(3) 2_765 2_765 ? O5 Ca Si 80.46(2) 3_675 2_765 ? O5 Ca Si 122.33(5) . 2_765 ? O5 Ca Si 27.703(15) 2_765 2_765 ? O4 Ca Si 120.66(5) 3_675 2_765 ? O4 Ca Si 78.63(2) . 2_765 ? O4 Ca Si 27.699(13) 2_765 2_765 ? Si Ca Si 52.933(16) 4_775 2_765 ? O2 Ca Si 81.71(3) 3_675 3_675 ? O2 Ca Si 149.65(3) . 3_675 ? O2 Ca Si 110.644(15) 2_765 3_675 ? O5 Ca Si 27.704(15) 3_675 3_675 ? O5 Ca Si 80.47(2) . 3_675 ? O5 Ca Si 122.33(5) 2_765 3_675 ? O4 Ca Si 27.700(14) 3_675 3_675 ? O4 Ca Si 120.66(5) . 3_675 ? O4 Ca Si 78.63(2) 2_765 3_675 ? Si Ca Si 51.411(16) 4_775 3_675 ? Si Ca Si 99.21(2) 2_765 3_675 ? O7 Si O6 111.34(6) . . ? O7 Si O4 110.65(8) . . ? O6 Si O4 111.39(7) . . ? O7 Si O5 110.70(7) . . ? O6 Si O5 110.29(7) . . ? O4 Si O5 102.13(8) . . ? O7 Si Ca 131.20(5) . . ? O6 Si Ca 117.41(4) . . ? O4 Si Ca 52.99(6) . . ? O5 Si Ca 49.83(6) . . ? O8 B O8 120.0(2) . 5_655 ? O8 B O2 120.02(10) . . ? O8 B O2 120.02(10) 5_655 . ? O1 CrY O6 99.57(6) . . ? O1 CrY O6 99.57(6) . 6_565 ? O6 CrY O6 89.27(6) . 6_565 ? O1 CrY O2 83.38(6) . 3_676 ? O6 CrY O2 176.96(5) . 3_676 ? O6 CrY O2 89.54(5) 6_565 3_676 ? O1 CrY O2 83.38(6) . 1_556 ? O6 CrY O2 89.53(5) . 1_556 ? O6 CrY O2 176.96(5) 6_565 1_556 ? O2 CrY O2 91.53(9) 3_676 1_556 ? O1 CrY O3 177.04(8) . . ? O6 CrY O3 78.36(5) . . ? O6 CrY O3 78.36(5) 6_565 . ? O2 CrY O3 98.66(5) 3_676 . ? O2 CrY O3 98.66(5) 1_556 . ? O1 CrY CrY 40.80(4) . 3_675 ? O6 CrY CrY 140.19(3) . 3_675 ? O6 CrY CrY 93.76(3) 6_565 3_675 ? O2 CrY CrY 42.70(4) 3_676 3_675 ? O2 CrY CrY 88.94(4) 1_556 3_675 ? O3 CrY CrY 141.05(3) . 3_675 ? O1 CrY MgY 40.80(4) . 3_675 ? O6 CrY MgY 140.19(3) . 3_675 ? O6 CrY MgY 93.76(3) 6_565 3_675 ? O2 CrY MgY 42.70(4) 3_676 3_675 ? O2 CrY MgY 88.94(4) 1_556 3_675 ? O3 CrY MgY 141.05(3) . 3_675 ? CrY CrY MgY 0.00(5) 3_675 3_675 ? O1 CrY MgY 40.80(4) . 2_765 ? O6 CrY MgY 93.76(3) . 2_765 ? O6 CrY MgY 140.19(3) 6_565 2_765 ? O2 CrY MgY 88.94(4) 3_676 2_765 ? O2 CrY MgY 42.70(4) 1_556 2_765 ? O3 CrY MgY 141.05(3) . 2_765 ? CrY CrY MgY 60.000(1) 3_675 2_765 ? MgY CrY MgY 60.000(1) 3_675 2_765 ? O1 CrY CrY 40.80(4) . 2_765 ? O6 CrY CrY 93.76(3) . 2_765 ? O6 CrY CrY 140.19(3) 6_565 2_765 ? O2 CrY CrY 88.94(4) 3_676 2_765 ? O2 CrY CrY 42.70(4) 1_556 2_765 ? O3 CrY CrY 141.05(3) . 2_765 ? CrY CrY CrY 60.000(1) 3_675 2_765 ? MgY CrY CrY 60.0 3_675 2_765 ? MgY CrY CrY 0.0 2_765 2_765 ? O1 CrY Ca 89.30(7) . 1_556 ? O6 CrY Ca 133.94(3) . 1_556 ? O6 CrY Ca 133.94(3) 6_565 1_556 ? O2 CrY Ca 46.42(4) 3_676 1_556 ? O2 CrY Ca 46.42(5) 1_556 1_556 ? O3 CrY Ca 93.66(5) . 1_556 ? CrY CrY Ca 64.541(10) 3_675 1_556 ? MgY CrY Ca 64.541(10) 3_675 1_556 ? MgY CrY Ca 64.542(10) 2_765 1_556 ? CrY CrY Ca 64.542(10) 2_765 1_556 ? O8 AlZ O7 95.78(5) 14_655 14_655 ? O8 AlZ O8 172.56(4) 14_655 1_556 ? O7 AlZ O8 78.86(5) 14_655 1_556 ? O8 AlZ O6 94.60(5) 14_655 . ? O7 AlZ O6 169.46(5) 14_655 . ? O8 AlZ O6 90.96(5) 1_556 . ? O8 AlZ O7 78.34(5) 14_655 9_565 ? O7 AlZ O7 90.972(19) 14_655 9_565 ? O8 AlZ O7 96.47(5) 1_556 9_565 ? O6 AlZ O7 92.90(5) . 9_565 ? O8 AlZ O3 96.87(6) 14_655 . ? O7 AlZ O3 96.10(6) 14_655 . ? O8 AlZ O3 88.88(6) 1_556 . ? O6 AlZ O3 80.84(6) . . ? O7 AlZ O3 171.85(6) 9_565 . ? O8 AlZ AlZ 133.68(4) 14_655 9_565 ? O7 AlZ AlZ 41.15(3) 14_655 9_565 ? O8 AlZ AlZ 39.70(3) 1_556 9_565 ? O6 AlZ AlZ 129.50(4) . 9_565 ? O7 AlZ AlZ 85.15(4) 9_565 9_565 ? O3 AlZ AlZ 102.84(5) . 9_565 ? O8 AlZ CrZ 133.68(4) 14_655 9_565 ? O7 AlZ CrZ 41.15(3) 14_655 9_565 ? O8 AlZ CrZ 39.70(3) 1_556 9_565 ? O6 AlZ CrZ 129.50(4) . 9_565 ? O7 AlZ CrZ 85.15(4) 9_565 9_565 ? O3 AlZ CrZ 102.84(5) . 9_565 ? AlZ AlZ CrZ 0.00(3) 9_565 9_565 ? O8 AlZ AlZ 40.09(4) 14_655 14_654 ? O7 AlZ AlZ 104.00(4) 14_655 14_654 ? O8 AlZ AlZ 135.94(4) 1_556 14_654 ? O6 AlZ AlZ 85.18(3) . 14_654 ? O7 AlZ AlZ 40.23(3) 9_565 14_654 ? O3 AlZ AlZ 133.25(5) . 14_654 ? AlZ AlZ AlZ 120.084(16) 9_565 14_654 ? CrZ AlZ AlZ 120.1 9_565 14_654 ? O8 AlZ CrZ 40.09(4) 14_655 14_654 ? O7 AlZ CrZ 104.00(4) 14_655 14_654 ? O8 AlZ CrZ 135.94(4) 1_556 14_654 ? O6 AlZ CrZ 85.18(3) . 14_654 ? O7 AlZ CrZ 40.23(3) 9_565 14_654 ? O3 AlZ CrZ 133.25(5) . 14_654 ? AlZ AlZ CrZ 120.084(16) 9_565 14_654 ? CrZ AlZ CrZ 120.084(16) 9_565 14_654 ? AlZ AlZ CrZ 0.00(3) 14_654 14_654 ? MgY O1 CrY 0.0 3_675 3_675 ? MgY O1 CrY 98.4 3_675 . ? CrY O1 CrY 98.41(9) 3_675 . ? MgY O1 CrY 98.4 3_675 2_765 ? CrY O1 CrY 98.40(9) 3_675 2_765 ? CrY O1 CrY 98.40(9) . 2_765 ? MgY O1 MgY 98.40(9) 3_675 2_765 ? CrY O1 MgY 98.40(9) 3_675 2_765 ? CrY O1 MgY 98.4 . 2_765 ? CrY O1 MgY 0.00(7) 2_765 2_765 ? B O2 MgY 119.28(8) . 1_554 ? B O2 CrY 119.28(8) . 1_554 ? MgY O2 CrY 0.0 1_554 1_554 ? B O2 MgY 119.28(8) . 2_764 ? MgY O2 MgY 94.59(7) 1_554 2_764 ? CrY O2 MgY 94.59(7) 1_554 2_764 ? B O2 CrY 119.28(8) . 2_764 ? MgY O2 CrY 94.6 1_554 2_764 ? CrY O2 CrY 94.59(7) 1_554 2_764 ? MgY O2 CrY 0.0 2_764 2_764 ? B O2 Ca 121.70(13) . . ? MgY O2 Ca 98.21(5) 1_554 . ? CrY O2 Ca 98.21(5) 1_554 . ? MgY O2 Ca 98.21(5) 2_764 . ? CrY O2 Ca 98.21(5) 2_764 . ? AlZ O3 CrZ 127.1 . 6_565 ? AlZ O3 AlZ 127.07(9) . 6_565 ? CrZ O3 AlZ 0.0 6_565 6_565 ? AlZ O3 CrY 94.56(5) . . ? CrZ O3 CrY 94.56(5) 6_565 . ? AlZ O3 CrY 94.56(5) 6_565 . ? Si O4 Si 142.22(11) 5_655 . ? Si O4 Ca 99.31(6) 5_655 . ? Si O4 Ca 99.31(6) . . ? Si O5 Si 131.29(10) 6_565 . ? Si O5 Ca 102.47(6) 6_565 . ? Si O5 Ca 102.47(6) . . ? Si O6 AlZ 129.08(7) . . ? Si O6 CrY 124.06(6) . . ? AlZ O6 CrY 100.13(5) . . ? Si O7 CrZ 130.61(7) . 9_564 ? Si O7 AlZ 130.61(7) . 9_564 ? CrZ O7 AlZ 0.0 9_564 9_564 ? Si O7 AlZ 127.88(7) . 14_654 ? CrZ O7 AlZ 98.6 9_564 14_654 ? AlZ O7 AlZ 98.62(4) 9_564 14_654 ? Si O7 CrZ 127.88(7) . 14_654 ? CrZ O7 CrZ 98.62(4) 9_564 14_654 ? AlZ O7 CrZ 98.62(4) 9_564 14_654 ? AlZ O7 CrZ 0.00(7) 14_654 14_654 ? B O8 CrZ 133.16(12) . 9_564 ? B O8 AlZ 133.16(12) . 9_564 ? CrZ O8 AlZ 0.0 9_564 9_564 ? B O8 AlZ 126.29(12) . 1_554 ? CrZ O8 AlZ 100.2 9_564 1_554 ? AlZ O8 AlZ 100.21(5) 9_564 1_554 ? B O8 CrZ 126.29(12) . 1_554 ? CrZ O8 CrZ 100.21(5) 9_564 1_554 ? AlZ O8 CrZ 100.21(5) 9_564 1_554 ? AlZ O8 CrZ 0.000(16) 1_554 1_554 ? _refine_diff_density_max 0.383 _refine_diff_density_min -0.361 _refine_diff_density_rms 0.057 _shelx_res_file ; MLCRTUR_0m.res created by SHELXL-2014/7 TITL MLCRTUR_0m in R3m CELL 0.71073 16.0242 16.0242 7.3002 90.000 90.000 120.000 ZERR 3.00 0.0003 0.0003 0.0002 0.000 0.000 0.000 LATT -3 REM LATT -3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM -Y, -X, Z SYMM -X+Y, Y, Z SYMM X, X-Y, Z SFAC B H O CA AL SI CR MG UNIT 9 9 93 2.32 14.02 18 9.18 3.80 L.S. 12 MERG 2 BOND OMIT -1 1 4 OMIT -1 11 3 OMIT 0 1 -4 OMIT -10 11 -3 OMIT 0 0 3 OMIT -3 7 -1 OMIT -4 7 1 OMIT 0 6 0 OMIT -6 6 0 REM IF REFINING [4]B, ADD ATOM BT AND CHANGE FREE VARIABLES EXYZ SI BT EADP SI BT HTAB ACTA LIST 6 EXYZ CRY MGY EADP CRY MGY EXYZ ALZ CRZ EADP ALZ CRZ HTAB FMAP 2 PLAN 20 WGHT 0.017200 0.023200 EXTI 0.000024 FVAR 0.06866 0.77496 0.57819 0.77889 MOLE 1 CA 4 11.000000 11.000000 10.750000 20.16667 0.02054 0.02054 = 0.02210 0.00000 0.00000 0.01027 REM SI 6 0.809279 0.810995 0.975575 11.00000 0.00540 0.00498 = 0.00706 -0.00066 -0.00048 0.00248 REM B 1 0.890093 0.780186 0.521713 10.50000 0.00751 0.00762 = 0.00750 0.00050 0.00025 0.00381 REM CRY 7 0.876136 0.938068 1.338178 30.50000 0.00535 0.00441 = 0.00751 -0.00071 -0.00142 0.00268 MGY 8 0.876136 0.938068 1.338178 -30.50000 0.00535 0.00441 = 0.00751 -0.00071 -0.00142 0.00268 REM ALZ 5 0.702058 0.738116 1.365106 41.00000 0.00594 0.00629 = 0.00694 0.00040 -0.00004 0.00304 CRZ 7 0.702058 0.738116 1.365106 -41.00000 0.00594 0.00629 = 0.00694 0.00040 -0.00004 0.00304 REM O1 3 1.000000 1.000000 1.207349 10.16667 0.00796 0.00796 = 0.00874 0.00000 0.00000 0.00398 O2 3 0.939618 0.879236 0.489537 10.50000 0.00811 0.00700 = 0.01311 0.00085 0.00043 0.00350 O3 3 0.740551 0.870275 1.464437 10.50000 0.01739 0.01324 = 0.00670 0.00053 0.00106 0.00869 H3 2 0.741783 0.870891 1.571872 10.50000 0.05516 O4 3 0.907598 0.815196 0.903751 10.50000 0.00923 0.01727 = 0.01033 -0.00115 -0.00057 0.00863 O5 3 0.818092 0.909046 0.884053 10.50000 0.01625 0.00827 = 0.01091 0.00089 0.00177 0.00812 O6 3 0.807216 0.816498 1.195545 11.00000 0.01119 0.00864 = 0.00742 -0.00132 -0.00118 0.00498 O7 3 0.716358 0.716946 0.899403 11.00000 0.00879 0.00785 = 0.01153 -0.00153 -0.00310 0.00166 O8 3 0.792041 0.731562 0.536018 11.00000 0.00702 0.00949 = 0.01859 0.00248 0.00104 0.00395 HKLF 4 REM MLCRTUR_0m in R3m REM R1 = 0.0128 for 1422 Fo > 4sig(Fo) and 0.0133 for all 1438 data REM 94 parameters refined using 0 restraints END WGHT 0.0172 0.0232 REM Instructions for potential hydrogen bonds EQIV $1 x, y, z+1 HTAB O3 O5_$1 REM Highest difference peak 0.383, deepest hole -0.361, 1-sigma level 0.057 Q1 1 0.8124 0.8123 1.0962 11.00000 0.05 0.38 Q2 1 0.8780 0.9390 1.2248 10.50000 0.05 0.28 Q3 1 0.7088 0.7410 1.2572 11.00000 0.05 0.26 Q4 1 0.8707 0.9354 1.4286 10.50000 0.05 0.25 Q5 1 1.0000 1.0000 1.3204 10.16667 0.05 0.24 Q6 1 0.7588 0.7580 0.9625 11.00000 0.05 0.23 Q7 1 0.9182 0.7965 0.3159 11.00000 0.05 0.22 Q8 1 0.8766 0.7532 1.2314 10.50000 0.05 0.22 Q9 1 0.8009 0.9004 1.4571 10.50000 0.05 0.21 Q10 1 0.9795 1.0205 1.2418 10.50000 0.05 0.21 Q11 1 1.0232 1.0463 0.7205 10.50000 0.05 0.20 Q12 1 1.0000 1.0000 0.6686 10.16667 0.05 0.19 Q13 1 0.9108 0.8216 0.4924 10.50000 0.05 0.19 Q14 1 0.8299 0.8790 1.2547 11.00000 0.05 0.19 Q15 1 0.7739 0.7760 0.8935 11.00000 0.05 0.18 Q16 1 1.0393 1.0197 0.7290 10.50000 0.05 0.18 Q17 1 0.9254 0.8508 0.9673 10.50000 0.05 0.18 Q18 1 0.9003 0.8005 1.2106 10.50000 0.05 0.18 Q19 1 0.8200 0.9100 1.3388 10.50000 0.05 0.17 Q20 1 0.8454 0.9611 1.3779 11.00000 0.05 0.17 ; _shelx_res_checksum 11436 _shelx_hkl_file ; -2 1 0 1.02 0.12 1 1 0 0.98 0.10 1 1 0 0.96 0.10 -2 1 0 0.80 0.09 2 -1 0 0.98 0.11 -1 -1 0 0.86 0.11 -1 2 0 0.81 0.11 -1 2 0 0.71 0.10 -1 2 0 0.91 0.12 2 -1 0 0.75 0.10 -1 2 0 0.86 0.11 3 0 0 70.32 1.48 -3 3 0 70.39 1.50 -3 3 0 67.51 1.50 -3 3 0 68.72 1.40 -3 3 0 68.65 1.38 3 0 0 69.90 1.45 3 0 0 71.34 1.41 0 3 0 70.71 1.44 0 3 0 69.12 1.45 -3 0 0 71.38 1.43 -3 0 0 71.17 1.50 2 2 0 251.52 4.68 -4 2 0 243.88 4.94 -4 2 0 240.57 4.66 2 2 0 248.71 4.83 -2 4 0 249.54 4.89 -2 -2 0 250.03 4.88 -2 4 0 247.55 4.72 -2 4 0 247.53 4.66 -2 4 0 246.16 4.85 -2 -2 0 248.70 4.74 4 -2 0 240.70 4.70 4 -2 0 241.07 4.88 -5 1 0 35.35 0.91 1 4 0 36.38 0.84 1 4 0 37.66 0.88 -5 1 0 36.25 0.82 -4 5 0 32.67 0.88 -4 5 0 32.53 0.80 5 -1 0 33.09 0.87 -4 5 0 33.56 0.89 5 -1 0 33.37 0.80 -4 5 0 34.80 0.82 -1 -4 0 33.45 0.88 5 -1 0 33.77 0.90 -5 4 0 32.11 0.91 4 1 0 35.11 0.85 4 1 0 34.26 0.88 -5 4 0 34.10 0.92 -5 4 0 34.21 0.80 1 -5 0 33.75 0.83 -4 -1 0 36.27 0.89 5 -4 0 34.26 0.85 5 -4 0 35.94 0.79 -1 5 0 35.46 0.87 -1 5 0 34.59 0.84 -4 -1 0 37.47 0.88 -1 5 0 36.46 0.89 -6 3 0 3.92 0.25 3 3 0 3.92 0.31 3 3 0 3.61 0.29 -6 3 0 3.95 0.34 -3 6 0 3.50 0.31 -3 -3 0 3.70 0.27 -3 -3 0 3.64 0.31 6 -3 0 3.54 0.31 6 -3 0 4.01 0.25 -3 6 0 3.49 0.28 6 -3 0 3.61 0.33 -3 6 0 3.73 0.31 -3 6 0 3.29 0.29 -6 6 0 35.27 1.02 6 0 0 36.81 0.92 0 -6 0 35.94 0.99 -6 6 0 35.73 0.89 0 -6 0 37.08 0.92 -6 6 0 35.27 1.02 6 0 0 36.41 1.00 0 6 0 39.32 0.94 6 -6 0 39.25 0.90 -6 0 0 39.98 1.02 0 6 0 40.10 0.99 -6 0 0 40.89 0.96 6 -6 0 38.77 0.96 -7 2 0 8.13 0.36 2 5 0 8.30 0.41 2 5 0 8.46 0.40 -7 2 0 8.45 0.45 -5 7 0 9.03 0.45 -5 7 0 8.72 0.43 -5 7 0 8.99 0.40 -2 -5 0 8.72 0.44 -2 -5 0 8.53 0.37 7 -2 0 8.45 0.45 7 -2 0 8.94 0.37 -5 7 0 8.67 0.38 7 -2 0 8.54 0.43 5 2 0 8.69 0.41 -7 5 0 8.30 0.35 2 -7 0 8.96 0.37 5 2 0 9.57 0.46 -7 5 0 9.45 0.47 -5 -2 0 9.04 0.43 -5 -2 0 8.59 0.41 -2 7 0 8.93 0.44 7 -5 0 8.91 0.47 -2 7 0 8.70 0.41 7 -5 0 8.61 0.24 -2 7 0 9.37 0.43 7 -5 0 8.94 0.42 -8 1 0 6.21 0.45 1 7 0 7.14 0.43 1 7 0 6.82 0.38 -8 1 0 6.61 0.38 -8 1 0 6.78 0.26 -1 -7 0 6.25 0.42 8 -1 0 6.45 0.36 8 -1 0 6.40 0.44 -7 8 0 6.24 0.36 8 -1 0 6.50 0.44 -7 8 0 6.19 0.43 -1 -7 0 6.97 0.37 -7 8 0 6.91 0.44 -8 4 0 71.93 1.56 4 4 0 74.41 1.67 -8 4 0 72.35 1.79 4 4 0 70.65 1.66 -4 8 0 71.78 1.65 8 -4 0 73.96 1.77 -4 -4 0 74.23 1.71 -4 -4 0 74.70 1.66 8 -4 0 73.02 1.55 -4 8 0 72.81 1.68 8 -4 0 72.86 1.69 -4 8 0 72.97 1.67 -4 8 0 72.95 1.70 1 -8 0 7.42 0.36 7 1 0 6.57 0.38 7 1 0 6.05 0.44 1 -8 0 6.64 0.42 -8 7 0 6.67 0.34 -8 7 0 6.33 0.45 -8 7 0 5.82 0.44 -1 8 0 6.23 0.40 -7 -1 0 6.79 0.42 8 -7 0 7.20 0.40 -7 -1 0 6.81 0.41 8 -7 0 6.05 0.32 -1 8 0 6.42 0.38 -9 3 0 8.74 0.41 3 6 0 8.04 0.46 3 6 0 9.05 0.45 -9 3 0 8.15 0.50 9 -3 0 8.90 0.53 -6 9 0 9.95 0.50 9 -3 0 9.10 0.42 -6 9 0 9.35 0.46 9 -3 0 9.66 0.50 -3 -6 0 8.80 0.49 -3 -6 0 10.33 0.44 -6 9 0 9.25 0.49 -6 9 0 9.45 0.44 -9 6 0 10.06 0.55 -9 6 0 10.08 0.40 6 3 0 10.01 0.48 3 -9 0 9.85 0.43 6 3 0 9.95 0.50 9 -6 0 8.97 0.53 -3 9 0 8.28 0.45 9 -6 0 9.19 0.39 -6 -3 0 8.91 0.49 9 -6 0 9.20 0.48 -3 9 0 8.62 0.48 -3 9 0 8.83 0.46 -6 -3 0 9.00 0.46 0 -9 0 156.84 3.41 -9 9 0 156.19 3.52 -9 9 0 156.15 3.50 0 -9 0 158.32 3.31 -9 9 0 159.81 3.22 9 0 0 152.81 3.44 9 0 0 159.20 3.25 9 -9 0 157.23 3.19 0 9 0 160.17 3.33 -9 0 0 161.34 3.31 -9 0 0 155.91 3.47 9 -9 0 153.71 3.31 0 9 0 155.72 3.34 -9 0 0 160.16 3.06 2 8 0 69.26 1.62 -10 2 0 68.19 1.58 2 8 0 69.22 1.70 -10 2 0 69.86 1.77 10 -2 0 66.22 1.76 10 -2 0 65.86 1.71 -8 10 0 64.92 1.72 -8 10 0 66.67 1.59 10 -2 0 64.52 1.54 -2 -8 0 66.91 1.57 -8 10 0 66.66 1.58 -2 -8 0 67.81 1.73 -10 5 0 515.32 9.84 5 5 0 520.18 10.21 5 5 0 520.85 9.90 -10 5 0 506.83 10.47 -5 10 0 525.09 9.99 -5 10 0 511.76 9.86 10 -5 0 523.35 9.72 -5 -5 0 511.06 10.04 -5 10 0 522.82 10.26 -5 -5 0 515.61 10.28 -5 10 0 527.27 10.35 10 -5 0 507.43 9.98 10 -5 0 521.68 10.37 2 -10 0 63.77 1.69 -10 8 0 65.89 1.52 2 -10 0 66.29 1.59 8 2 0 65.87 1.70 -10 8 0 63.93 1.78 8 2 0 67.67 1.63 -8 -2 0 68.46 1.67 10 -8 0 68.17 1.79 -2 10 0 67.79 1.68 10 -8 0 66.92 1.51 -2 10 0 69.43 1.64 10 -8 0 70.43 1.37 10 -8 0 67.79 1.67 -8 -2 0 69.17 1.70 10 -11 0 223.43 4.63 10 -11 0 228.13 4.78 -11 1 0 224.76 5.02 1 10 0 226.54 4.82 1 10 0 224.58 4.79 -11 1 0 230.35 4.74 -1 -10 0 236.39 4.79 -1 -10 0 237.83 4.92 -10 11 0 241.07 4.69 -10 11 0 234.23 5.05 11 -1 0 238.96 4.66 11 -1 0 229.93 4.99 -10 11 0 240.41 5.03 -11 4 0 127.30 2.68 4 7 0 126.45 2.82 -11 4 0 127.19 3.00 4 7 0 128.37 2.80 -7 11 0 127.26 2.78 11 -4 0 128.60 2.87 -7 11 0 126.54 2.75 -7 11 0 127.47 2.91 11 -4 0 126.59 2.64 -4 -7 0 128.46 2.90 -7 11 0 128.61 2.90 -4 -7 0 125.38 2.75 11 -4 0 131.24 3.00 7 4 0 129.76 2.82 -11 7 0 127.29 2.66 -11 7 0 127.38 3.03 4 -11 0 125.38 2.82 7 4 0 127.30 2.86 11 -7 0 129.48 2.85 -7 -4 0 128.28 2.85 11 -7 0 129.25 2.65 11 -7 0 127.65 3.00 -4 11 0 127.38 2.86 -4 11 0 133.30 2.87 -7 -4 0 130.39 2.88 -4 11 0 126.92 2.82 -11 10 0 233.35 5.02 10 1 0 230.82 4.64 1 -11 0 232.31 4.74 1 -11 0 236.28 4.85 10 1 0 235.40 4.90 -11 10 0 233.90 4.57 -10 -1 0 224.35 4.72 11 -10 0 224.93 4.53 -10 -1 0 222.45 4.90 11 -10 0 226.13 4.97 -1 11 0 226.51 4.75 11 -10 0 227.25 4.37 -1 11 0 225.19 4.75 11 -10 0 224.99 4.72 -10 -1 0 225.94 4.43 -12 3 0 98.04 2.49 -12 3 0 97.33 2.23 3 9 0 100.50 2.29 3 9 0 98.17 2.37 -9 12 0 99.45 2.44 -3 -9 0 101.84 2.25 12 -3 0 94.99 2.40 -3 -9 0 99.17 2.44 -9 12 0 99.76 2.44 -9 12 0 101.97 2.26 12 -3 0 99.94 2.49 12 -3 0 99.74 2.19 -9 12 0 99.81 2.26 -12 6 0 211.71 4.24 -12 6 0 206.42 4.68 6 6 0 215.93 4.47 6 6 0 213.26 4.41 -6 12 0 211.27 4.51 12 -6 0 210.96 4.46 -6 -6 0 214.48 4.50 -6 12 0 213.96 4.53 -6 -6 0 214.73 4.45 12 -6 0 210.55 4.65 -6 12 0 208.90 4.38 12 -6 0 213.81 4.20 -6 12 0 210.49 4.42 -12 9 0 98.93 2.15 -12 9 0 99.74 2.52 3 -12 0 99.32 2.39 3 -12 0 98.48 2.26 9 3 0 98.68 2.29 9 3 0 100.29 2.38 -3 12 0 97.38 2.29 12 -9 0 97.50 2.14 12 -9 0 97.97 2.49 -9 -3 0 96.60 2.34 -3 12 0 96.20 2.35 12 -9 0 99.56 2.35 -9 -3 0 100.25 2.36 12 0 0 20.98 0.81 -12 12 0 21.00 0.95 -12 12 0 19.78 0.76 0 -12 0 20.91 0.94 12 0 0 21.94 0.95 12 -12 0 22.37 0.88 0 12 0 23.19 0.94 -12 0 0 23.50 0.94 0 12 0 23.68 0.83 12 -12 0 22.02 0.97 12 -12 0 22.32 0.77 -12 0 0 22.79 0.87 2 11 0 20.60 0.77 11 -13 0 19.14 0.83 -13 2 0 18.74 0.88 -13 2 0 18.89 0.78 2 11 0 21.42 0.89 11 -13 0 19.30 0.75 -11 13 0 18.09 0.74 -2 -11 0 18.85 0.88 -11 13 0 20.41 0.93 -11 13 0 18.89 0.88 13 -2 0 20.69 0.76 13 -2 0 19.75 0.92 -13 5 0 18.06 0.69 5 8 0 18.37 0.81 5 8 0 18.63 0.76 -13 5 0 18.15 0.89 13 -5 0 19.09 0.70 -8 13 0 19.56 0.78 -8 13 0 20.89 0.87 -5 -8 0 19.34 0.86 -5 -8 0 20.93 0.74 -8 13 0 20.07 0.80 -8 13 0 19.41 0.81 13 -5 0 19.78 0.92 13 -5 0 19.84 0.88 8 5 0 19.36 0.81 5 -13 0 19.06 0.74 8 5 0 20.17 0.81 -13 8 0 19.98 0.92 13 -8 0 18.38 0.89 -5 13 0 17.76 0.79 -8 -5 0 19.02 0.75 -8 -5 0 18.52 0.83 13 -8 0 17.87 0.82 -5 13 0 18.95 0.79 -13 11 0 19.44 0.93 11 2 0 19.49 0.90 11 2 0 20.64 0.81 2 -13 0 19.64 0.89 13 -11 0 19.70 0.72 -11 -2 0 20.89 0.87 -2 13 0 19.32 0.78 13 -11 0 19.76 0.85 13 -11 0 19.31 0.94 -11 -2 0 19.39 0.84 -2 13 0 19.80 0.86 13 -14 0 3.38 0.50 13 -14 0 2.99 0.42 13 -14 0 3.11 0.36 1 13 0 3.54 0.47 -14 1 0 3.50 0.47 -14 1 0 3.52 0.43 -13 14 0 2.16 0.42 14 -1 0 3.13 0.50 -1 -13 0 3.13 0.47 14 -1 0 3.07 0.38 -14 4 0 2.08 0.31 -14 4 0 2.24 0.42 4 10 0 2.52 0.38 4 10 0 2.76 0.35 14 -4 0 2.68 0.44 -10 14 0 1.85 0.38 -4 -10 0 2.03 0.39 14 -4 0 1.57 0.40 -10 14 0 1.61 0.36 -10 14 0 2.38 0.35 -10 14 0 2.05 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