data_4341_ _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 'As3 Cu1.66 Fe0.14 Mg2.08 Na0.91 O12 Zn0.10' _chemical_formula_weight 608.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 '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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 11.8589(3) _cell_length_b 12.7283(3) _cell_length_c 6.7702(2) _cell_angle_alpha 90 _cell_angle_beta 113.6283(16) _cell_angle_gamma 90 _cell_volume 936.25(4) _cell_formula_units_Z 4 _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 4.314 _exptl_crystal_F_000 1139 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 15.027 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _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 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 17054 _diffrn_reflns_av_unetI/netI 0.0283 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.465 _diffrn_reflns_theta_max 40.071 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 2917 _reflns_number_gt 2374 _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^)+(0.0132P)^2^+2.1211P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_extinction_coef 0.00000(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2917 _refine_ls_number_parameters 98 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0354 _refine_ls_R_factor_gt 0.0215 _refine_ls_wR_factor_ref 0.0450 _refine_ls_wR_factor_gt 0.0422 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.328 _refine_ls_shift/su_mean 0.003 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 A1' Cu 0.0000 0.50287(2) 0.2500 0.00732(8) Uani 0.9844(16) 2 d S T P . . A2' Na 0.0000 -0.00743(13) 0.2500 0.0267(5) Uani 0.914(6) 2 d S T P . . M1 Mg 0.0000 0.26105(5) 0.2500 0.00814(16) Uani 1.366(4) 2 d S T P . . M2 Mg 0.28532(3) 0.65609(3) 0.37366(6) 0.00609(10) Uani 1.448(3) 1 d . . P . . T1 As 0.0000 0.71440(2) 0.2500 0.00622(5) Uani 1 2 d S T P . . T2 As 0.22988(2) 0.88564(2) 0.12452(2) 0.00588(4) Uani 1 1 d . . . . . O1 O 0.46298(10) 0.71430(9) 0.52486(18) 0.00897(19) Uani 1 1 d . . . . . O2 O 0.10615(11) 0.62015(9) 0.2621(2) 0.00972(19) Uani 1 1 d . . . . . O3 O 0.34177(11) 0.67014(9) 0.11957(18) 0.0096(2) Uani 1 1 d . . . . . O4 O 0.11646(11) 0.39161(9) 0.3144(2) 0.0109(2) Uani 1 1 d . . . . . O5 O 0.21564(11) 0.81173(9) 0.31895(19) 0.0097(2) Uani 1 1 d . . . . . O6 O 0.33493(12) 0.50307(9) 0.3888(2) 0.0123(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 A1' 0.00561(12) 0.00408(12) 0.01219(14) 0.000 0.00347(10) 0.000 A2' 0.0148(7) 0.0429(10) 0.0193(7) 0.000 0.0037(5) 0.000 M1 0.0058(3) 0.0079(3) 0.0119(3) 0.000 0.0048(2) 0.000 M2 0.00499(17) 0.00502(17) 0.00915(18) 0.00005(12) 0.00376(13) -0.00056(12) T1 0.00675(9) 0.00519(9) 0.00581(9) 0.000 0.00156(7) 0.000 T2 0.00561(6) 0.00564(7) 0.00607(6) 0.00019(5) 0.00202(5) -0.00032(5) O1 0.0071(5) 0.0111(5) 0.0077(5) -0.0032(4) 0.0019(4) -0.0006(4) O2 0.0076(4) 0.0066(5) 0.0152(5) -0.0010(4) 0.0048(4) 0.0002(4) O3 0.0109(5) 0.0103(5) 0.0061(5) -0.0016(4) 0.0017(4) -0.0028(4) O4 0.0063(5) 0.0074(5) 0.0188(6) 0.0008(4) 0.0048(4) 0.0013(4) O5 0.0097(5) 0.0115(5) 0.0079(5) 0.0021(4) 0.0034(4) -0.0012(4) O6 0.0129(5) 0.0077(5) 0.0166(6) 0.0008(4) 0.0064(5) -0.0019(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 A1' O4 1.9027(12) . ? A1' O4 1.9027(12) 2 ? A1' O2 1.9332(12) . ? A1' O2 1.9332(12) 2 ? A1' T1 2.6924(4) . ? A1' M1 3.0780(7) . ? A2' O6 2.4450(14) 7_556 ? A2' O6 2.4450(14) 8_455 ? A2' O6 2.4913(13) 4_545 ? A2' O6 2.4913(13) 3_445 ? A2' O3 2.8427(18) 4_545 ? A2' O3 2.8427(18) 3_445 ? A2' O1 2.9855(19) 8_455 ? A2' O1 2.9855(19) 7_556 ? A2' T2 3.2746(8) 6_566 ? A2' T2 3.2746(8) 5_565 ? A2' M2 3.3695(10) 8_455 ? A2' M2 3.3695(10) 7_556 ? M1 O3 2.0763(12) 3_445 ? M1 O3 2.0763(12) 4_545 ? M1 O4 2.0920(13) . ? M1 O4 2.0920(13) 2 ? M1 O1 2.1597(12) 4_545 ? M1 O1 2.1597(12) 3_445 ? M1 M2 3.2674(4) 3_445 ? M1 M2 3.2674(4) 4_545 ? M2 O2 2.0019(12) . ? M2 O6 2.0253(12) . ? M2 O1 2.0753(12) . ? M2 O3 2.0887(12) . ? M2 O5 2.1212(12) . ? M2 O5 2.1256(12) 7_566 ? M2 T1 3.2295(4) . ? M2 T1 3.2390(4) 7_566 ? M2 M2 3.2393(8) 7_566 ? M2 M1 3.2674(4) 3 ? M2 T2 3.3054(4) . ? M2 A2' 3.3695(10) 7_556 ? T1 O1 1.6743(11) 7_566 ? T1 O1 1.6743(11) 8_465 ? T1 O2 1.7169(12) 2 ? T1 O2 1.7169(12) . ? T1 M2 3.2295(4) 2 ? T1 M2 3.2390(4) 7_566 ? T1 M2 3.2390(4) 8_465 ? T1 A2' 3.5407(16) 1_565 ? T2 O6 1.6666(12) 4 ? T2 O5 1.6806(12) . ? T2 O3 1.6827(11) 7_565 ? T2 O4 1.7009(12) 4 ? T2 A2' 3.2746(8) 5_565 ? T2 A2' 3.4442(7) 1_565 ? O1 T1 1.6744(11) 7_566 ? O1 M1 2.1597(12) 3 ? O1 A2' 2.9855(19) 7_556 ? O3 T2 1.6827(11) 7_565 ? O3 M1 2.0763(12) 3 ? O3 A2' 2.8427(18) 3 ? O4 T2 1.7009(11) 4_545 ? O5 M2 2.1256(12) 7_566 ? O6 T2 1.6666(12) 4_545 ? O6 A2' 2.4450(14) 7_556 ? O6 A2' 2.4913(13) 3 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 A1' O4 83.81(7) . 2 ? O4 A1' O2 99.47(5) . . ? O4 A1' O2 170.06(5) 2 . ? O4 A1' O2 170.06(5) . 2 ? O4 A1' O2 99.47(5) 2 2 ? O2 A1' O2 78.90(7) . 2 ? O4 A1' T1 138.10(4) . . ? O4 A1' T1 138.10(4) 2 . ? O2 A1' T1 39.45(3) . . ? O2 A1' T1 39.45(3) 2 . ? O4 A1' M1 41.90(4) . . ? O4 A1' M1 41.90(4) 2 . ? O2 A1' M1 140.55(3) . . ? O2 A1' M1 140.55(3) 2 . ? T1 A1' M1 180.0 . . ? O6 A2' O6 177.40(10) 7_556 8_455 ? O6 A2' O6 86.61(4) 7_556 4_545 ? O6 A2' O6 93.25(4) 8_455 4_545 ? O6 A2' O6 93.25(4) 7_556 3_445 ? O6 A2' O6 86.61(4) 8_455 3_445 ? O6 A2' O6 173.85(9) 4_545 3_445 ? O6 A2' O3 60.47(4) 7_556 4_545 ? O6 A2' O3 117.18(6) 8_455 4_545 ? O6 A2' O3 63.51(4) 4_545 4_545 ? O6 A2' O3 111.15(6) 3_445 4_545 ? O6 A2' O3 117.18(6) 7_556 3_445 ? O6 A2' O3 60.47(4) 8_455 3_445 ? O6 A2' O3 111.15(6) 4_545 3_445 ? O6 A2' O3 63.51(4) 3_445 3_445 ? O3 A2' O3 74.67(6) 4_545 3_445 ? O6 A2' O1 115.19(6) 7_556 8_455 ? O6 A2' O1 67.32(4) 8_455 8_455 ? O6 A2' O1 80.31(4) 4_545 8_455 ? O6 A2' O1 105.24(5) 3_445 8_455 ? O3 A2' O1 143.47(3) 4_545 8_455 ? O3 A2' O1 126.80(3) 3_445 8_455 ? O6 A2' O1 67.32(4) 7_556 7_556 ? O6 A2' O1 115.19(6) 8_455 7_556 ? O6 A2' O1 105.24(5) 4_545 7_556 ? O6 A2' O1 80.31(4) 3_445 7_556 ? O3 A2' O1 126.80(3) 4_545 7_556 ? O3 A2' O1 143.47(3) 3_445 7_556 ? O1 A2' O1 56.24(5) 8_455 7_556 ? O6 A2' T2 29.60(3) 7_556 6_566 ? O6 A2' T2 148.00(7) 8_455 6_566 ? O6 A2' T2 74.37(3) 4_545 6_566 ? O6 A2' T2 102.63(4) 3_445 6_566 ? O3 A2' T2 30.91(2) 4_545 6_566 ? O3 A2' T2 96.03(5) 3_445 6_566 ? O1 A2' T2 136.00(4) 8_455 6_566 ? O1 A2' T2 96.65(2) 7_556 6_566 ? O6 A2' T2 148.00(7) 7_556 5_565 ? O6 A2' T2 29.60(3) 8_455 5_565 ? O6 A2' T2 102.63(4) 4_545 5_565 ? O6 A2' T2 74.37(3) 3_445 5_565 ? O3 A2' T2 96.03(5) 4_545 5_565 ? O3 A2' T2 30.91(2) 3_445 5_565 ? O1 A2' T2 96.65(2) 8_455 5_565 ? O1 A2' T2 136.00(4) 7_556 5_565 ? T2 A2' T2 123.49(5) 6_566 5_565 ? O6 A2' M2 145.94(7) 7_556 8_455 ? O6 A2' M2 36.59(3) 8_455 8_455 ? O6 A2' M2 102.40(4) 4_545 8_455 ? O6 A2' M2 81.12(4) 3_445 8_455 ? O3 A2' M2 152.37(4) 4_545 8_455 ? O3 A2' M2 90.40(2) 3_445 8_455 ? O1 A2' M2 37.51(3) 8_455 8_455 ? O1 A2' M2 78.62(4) 7_556 8_455 ? T2 A2' M2 173.49(4) 6_566 8_455 ? T2 A2' M2 62.492(7) 5_565 8_455 ? O6 A2' M2 36.59(3) 7_556 7_556 ? O6 A2' M2 145.94(7) 8_455 7_556 ? O6 A2' M2 81.12(4) 4_545 7_556 ? O6 A2' M2 102.40(4) 3_445 7_556 ? O3 A2' M2 90.40(2) 4_545 7_556 ? O3 A2' M2 152.37(4) 3_445 7_556 ? O1 A2' M2 78.62(4) 8_455 7_556 ? O1 A2' M2 37.51(3) 7_556 7_556 ? T2 A2' M2 62.492(7) 6_566 7_556 ? T2 A2' M2 173.49(4) 5_565 7_556 ? M2 A2' M2 111.68(5) 8_455 7_556 ? O3 M1 O3 112.27(7) 3_445 4_545 ? O3 M1 O4 160.03(5) 3_445 . ? O3 M1 O4 86.87(5) 4_545 . ? O3 M1 O4 86.87(5) 3_445 2 ? O3 M1 O4 160.03(5) 4_545 2 ? O4 M1 O4 74.81(7) . 2 ? O3 M1 O1 86.63(5) 3_445 4_545 ? O3 M1 O1 75.63(4) 4_545 4_545 ? O4 M1 O1 93.05(5) . 4_545 ? O4 M1 O1 112.61(5) 2 4_545 ? O3 M1 O1 75.63(5) 3_445 3_445 ? O3 M1 O1 86.63(5) 4_545 3_445 ? O4 M1 O1 112.61(5) . 3_445 ? O4 M1 O1 93.05(5) 2 3_445 ? O1 M1 O1 148.02(7) 4_545 3_445 ? O3 M1 A1' 123.87(4) 3_445 . ? O3 M1 A1' 123.87(4) 4_545 . ? O4 M1 A1' 37.40(3) . . ? O4 M1 A1' 37.40(3) 2 . ? O1 M1 A1' 105.99(3) 4_545 . ? O1 M1 A1' 105.99(3) 3_445 . ? O3 M1 M2 38.46(3) 3_445 3_445 ? O3 M1 M2 109.10(4) 4_545 3_445 ? O4 M1 M2 142.05(4) . 3_445 ? O4 M1 M2 82.01(3) 2 3_445 ? O1 M1 M2 123.81(4) 4_545 3_445 ? O1 M1 M2 38.58(3) 3_445 3_445 ? A1' M1 M2 114.136(12) . 3_445 ? O3 M1 M2 109.10(4) 3_445 4_545 ? O3 M1 M2 38.46(3) 4_545 4_545 ? O4 M1 M2 82.02(3) . 4_545 ? O4 M1 M2 142.05(4) 2 4_545 ? O1 M1 M2 38.58(3) 4_545 4_545 ? O1 M1 M2 123.81(4) 3_445 4_545 ? A1' M1 M2 114.136(12) . 4_545 ? M2 M1 M2 131.73(2) 3_445 4_545 ? O3 M1 A2' 56.13(4) 3_445 . ? O3 M1 A2' 56.13(4) 4_545 . ? O4 M1 A2' 142.60(3) . . ? O4 M1 A2' 142.60(3) 2 . ? O1 M1 A2' 74.01(3) 4_545 . ? O1 M1 A2' 74.01(3) 3_445 . ? A1' M1 A2' 180.0 . . ? M2 M1 A2' 65.864(12) 3_445 . ? M2 M1 A2' 65.864(12) 4_545 . ? O2 M2 O6 92.42(5) . . ? O2 M2 O1 169.05(5) . . ? O6 M2 O1 95.83(5) . . ? O2 M2 O3 110.54(5) . . ? O6 M2 O3 86.65(5) . . ? O1 M2 O3 77.20(5) . . ? O2 M2 O5 82.37(5) . . ? O6 M2 O5 172.72(5) . . ? O1 M2 O5 90.00(5) . . ? O3 M2 O5 90.41(5) . . ? O2 M2 O5 89.54(5) . 7_566 ? O6 M2 O5 104.56(5) . 7_566 ? O1 M2 O5 81.43(5) . 7_566 ? O3 M2 O5 156.80(5) . 7_566 ? O5 M2 O5 80.58(5) . 7_566 ? O2 M2 T1 27.30(3) . . ? O6 M2 T1 119.15(4) . . ? O1 M2 T1 142.83(4) . . ? O3 M2 T1 114.53(4) . . ? O5 M2 T1 56.34(3) . . ? O5 M2 T1 78.07(3) 7_566 . ? O2 M2 T1 142.54(4) . 7_566 ? O6 M2 T1 109.20(4) . 7_566 ? O1 M2 T1 26.85(3) . 7_566 ? O3 M2 T1 101.18(3) . 7_566 ? O5 M2 T1 77.90(3) . 7_566 ? O5 M2 T1 56.13(3) 7_566 7_566 ? T1 M2 T1 119.898(12) . 7_566 ? O2 M2 M2 84.71(4) . 7_566 ? O6 M2 M2 144.54(4) . 7_566 ? O1 M2 M2 84.39(4) . 7_566 ? O3 M2 M2 127.43(4) . 7_566 ? O5 M2 M2 40.34(3) . 7_566 ? O5 M2 M2 40.24(3) 7_566 7_566 ? T1 M2 M2 60.094(12) . 7_566 ? T1 M2 M2 59.804(12) 7_566 7_566 ? O2 M2 M1 144.58(4) . 3 ? O6 M2 M1 99.54(4) . 3 ? O1 M2 M1 40.46(3) . 3 ? O3 M2 M1 38.19(3) . 3 ? O5 M2 M1 82.09(4) . 3 ? O5 M2 M1 118.85(4) 7_566 3 ? T1 M2 M1 133.047(15) . 3 ? T1 M2 M1 62.997(8) 7_566 3 ? M2 M2 M1 103.093(19) 7_566 3 ? O2 M2 T2 92.61(4) . . ? O6 M2 T2 150.48(4) . . ? O1 M2 T2 83.75(4) . . ? O3 M2 T2 64.40(3) . . ? O5 M2 T2 26.03(3) . . ? O5 M2 T2 104.55(3) 7_566 . ? T1 M2 T2 72.008(9) . . ? T1 M2 T2 83.360(10) 7_566 . ? M2 M2 T2 64.939(13) 7_566 . ? M1 M2 T2 61.565(11) 3 . ? O2 M2 A2' 121.53(4) . 7_556 ? O6 M2 A2' 46.02(4) . 7_556 ? O1 M2 A2' 61.15(4) . 7_556 ? O3 M2 A2' 106.05(4) . 7_556 ? O5 M2 A2' 141.25(4) . 7_556 ? O5 M2 A2' 70.54(4) 7_566 7_556 ? T1 M2 A2' 136.108(14) . 7_556 ? T1 M2 A2' 64.76(2) 7_566 7_556 ? M2 M2 A2' 106.98(2) 7_566 7_556 ? M1 M2 A2' 89.611(16) 3 7_556 ? T2 M2 A2' 144.86(2) . 7_556 ? O1 T1 O1 114.35(8) 7_566 8_465 ? O1 T1 O2 109.99(6) 7_566 2 ? O1 T1 O2 114.55(6) 8_465 2 ? O1 T1 O2 114.55(6) 7_566 . ? O1 T1 O2 109.99(6) 8_465 . ? O2 T1 O2 91.36(8) 2 . ? O1 T1 A1' 122.82(4) 7_566 . ? O1 T1 A1' 122.82(4) 8_465 . ? O2 T1 A1' 45.68(4) 2 . ? O2 T1 A1' 45.68(4) . . ? O1 T1 M2 91.34(4) 7_566 . ? O1 T1 M2 103.05(4) 8_465 . ? O2 T1 M2 121.59(4) 2 . ? O2 T1 M2 32.34(4) . . ? A1' T1 M2 76.714(8) . . ? O1 T1 M2 103.05(4) 7_566 2 ? O1 T1 M2 91.34(4) 8_465 2 ? O2 T1 M2 32.33(4) 2 2 ? O2 T1 M2 121.59(4) . 2 ? A1' T1 M2 76.713(8) . 2 ? M2 T1 M2 153.427(16) . 2 ? O1 T1 M2 34.04(4) 7_566 7_566 ? O1 T1 M2 106.07(4) 8_465 7_566 ? O2 T1 M2 136.33(4) 2 7_566 ? O2 T1 M2 89.31(4) . 7_566 ? A1' T1 M2 120.596(8) . 7_566 ? M2 T1 M2 60.102(12) . 7_566 ? M2 T1 M2 137.088(12) 2 7_566 ? O1 T1 M2 106.07(4) 7_566 8_465 ? O1 T1 M2 34.04(4) 8_465 8_465 ? O2 T1 M2 89.31(4) 2 8_465 ? O2 T1 M2 136.33(4) . 8_465 ? A1' T1 M2 120.596(8) . 8_465 ? M2 T1 M2 137.088(12) . 8_465 ? M2 T1 M2 60.102(12) 2 8_465 ? M2 T1 M2 118.808(15) 7_566 8_465 ? O1 T1 A2' 57.18(4) 7_566 1_565 ? O1 T1 A2' 57.18(4) 8_465 1_565 ? O2 T1 A2' 134.32(4) 2 1_565 ? O2 T1 A2' 134.32(4) . 1_565 ? A1' T1 A2' 180.0 . 1_565 ? M2 T1 A2' 103.286(8) . 1_565 ? M2 T1 A2' 103.287(8) 2 1_565 ? M2 T1 A2' 59.404(8) 7_566 1_565 ? M2 T1 A2' 59.404(8) 8_465 1_565 ? O6 T2 O5 110.82(6) 4 . ? O6 T2 O3 106.55(6) 4 7_565 ? O5 T2 O3 111.30(6) . 7_565 ? O6 T2 O4 113.52(6) 4 4 ? O5 T2 O4 105.59(6) . 4 ? O3 T2 O4 109.13(6) 7_565 4 ? O6 T2 A2' 46.43(5) 4 5_565 ? O5 T2 A2' 123.89(4) . 5_565 ? O3 T2 A2' 60.22(5) 7_565 5_565 ? O4 T2 A2' 130.20(4) 4 5_565 ? O6 T2 M2 144.43(5) 4 . ? O5 T2 M2 33.63(4) . . ? O3 T2 M2 92.70(4) 7_565 . ? O4 T2 M2 86.61(4) 4 . ? A2' T2 M2 138.35(2) 5_565 . ? O6 T2 A2' 42.73(5) 4 1_565 ? O5 T2 A2' 71.94(5) . 1_565 ? O3 T2 A2' 105.72(4) 7_565 1_565 ? O4 T2 A2' 143.04(4) 4 1_565 ? A2' T2 A2' 60.548(5) 5_565 1_565 ? M2 T2 A2' 103.81(2) . 1_565 ? T1 O1 M2 119.11(6) 7_566 . ? T1 O1 M1 124.43(7) 7_566 3 ? M2 O1 M1 100.96(5) . 3 ? T1 O1 A2' 94.71(5) 7_566 7_556 ? M2 O1 A2' 81.34(4) . 7_556 ? M1 O1 A2' 130.08(5) 3 7_556 ? T1 O2 A1' 94.87(5) . . ? T1 O2 M2 120.36(6) . . ? A1' O2 M2 140.09(7) . . ? T2 O3 M1 131.86(7) 7_565 3 ? T2 O3 M2 124.77(6) 7_565 . ? M1 O3 M2 103.34(5) 3 . ? T2 O3 A2' 88.87(5) 7_565 3 ? M1 O3 A2' 86.53(5) 3 3 ? M2 O3 A2' 93.76(4) . 3 ? T2 O4 A1' 134.22(7) 4_545 . ? T2 O4 M1 124.65(6) 4_545 . ? A1' O4 M1 100.69(5) . . ? T2 O5 M2 120.34(6) . . ? T2 O5 M2 134.48(7) . 7_566 ? M2 O5 M2 99.42(5) . 7_566 ? T2 O6 M2 137.85(8) 4_545 . ? T2 O6 A2' 103.97(7) 4_545 7_556 ? M2 O6 A2' 97.39(6) . 7_556 ? T2 O6 A2' 110.28(7) 4_545 3 ? M2 O6 A2' 106.78(6) . 3 ? A2' O6 A2' 86.75(4) 7_556 3 ? _refine_diff_density_max 0.693 _refine_diff_density_min -0.843 _refine_diff_density_rms 0.181 _shelx_res_file ; 4341_.res created by SHELXL-2014/7 TITL Tolb4341 CELL 0.7107300 11.8589 12.7283 6.7702 90.0000 113.6283 90.0000 ZERR 4.00 0.0003 0.0003 0.0002 0.0000 0.0016 0.0000 LATT 7 SYMM -X, Y, 0.5-Z SFAC O As Mg Cu Na Fe Zn UNIT 48 12 8.32 6.64 3.64 0.56 0.4 L.S. 14 BOND FMAP 2 PLAN 20 acta WGHT 0.013200 2.121100 EXTI 0.000000 FVAR 0.17301 0.98438 0.91350 1.36617 1.44796 A1' 4 0.000000 0.502871 0.250000 20.50000 0.00561 0.00408 = 0.01219 0.00000 0.00347 0.00000 A2' 5 0.000000 -0.007431 0.250000 30.50000 0.01480 0.04293 = 0.01933 0.00000 0.00367 0.00000 M1 3 0.000000 0.261048 0.250000 40.50000 0.00576 0.00792 = 0.01192 0.00000 0.00476 0.00000 M2 3 0.285323 0.656085 0.373663 51.00000 0.00499 0.00502 = 0.00915 0.00005 0.00376 -0.00056 T1 2 0.000000 0.714395 0.250000 10.50000 0.00675 0.00519 = 0.00581 0.00000 0.00156 0.00000 T2 2 0.229882 0.885638 0.124519 11.00000 0.00561 0.00564 = 0.00607 0.00019 0.00202 -0.00032 O1 1 0.462981 0.714301 0.524855 11.00000 0.00706 0.01111 = 0.00772 -0.00320 0.00189 -0.00056 O2 1 0.106154 0.620152 0.262108 11.00000 0.00760 0.00659 = 0.01520 -0.00096 0.00480 0.00017 O3 1 0.341774 0.670141 0.119570 11.00000 0.01094 0.01029 = 0.00608 -0.00159 0.00171 -0.00282 O4 1 0.116461 0.391609 0.314387 11.00000 0.00633 0.00745 = 0.01883 0.00080 0.00480 0.00125 O5 1 0.215643 0.811731 0.318947 11.00000 0.00968 0.01148 = 0.00794 0.00206 0.00344 -0.00116 O6 1 0.334935 0.503067 0.388782 11.00000 0.01295 0.00772 = 0.01665 0.00085 0.00638 -0.00188 HKLF 4 REM Tolb4341 REM R1 = 0.0215 for 2374 Fo > 4sig(Fo) and 0.0354 for all 2917 data REM 98 parameters refined using 0 restraints END WGHT 0.0132 2.1234 REM Highest difference peak 0.693, deepest hole -0.843, 1-sigma level 0.181 Q1 1 0.4313 0.4501 0.4482 11.00000 0.05 0.69 Q2 1 0.3609 0.6823 0.0433 11.00000 0.05 0.67 Q3 1 0.1877 0.8179 0.4043 11.00000 0.05 0.66 Q4 1 0.1897 0.7798 0.2450 11.00000 0.05 0.63 Q5 1 0.3350 0.4974 0.2815 11.00000 0.05 0.62 Q6 1 0.4044 0.5002 0.3840 11.00000 0.05 0.61 Q7 1 0.3899 0.6128 0.5623 11.00000 0.05 0.61 Q8 1 0.3969 0.6983 0.4408 11.00000 0.05 0.60 Q9 1 0.3326 0.6888 0.4440 11.00000 0.05 0.60 Q10 1 0.4280 0.6611 0.1229 11.00000 0.05 0.59 Q11 1 0.0687 0.6176 0.3073 11.00000 0.05 0.59 Q12 1 0.0849 0.3519 0.3006 11.00000 0.05 0.58 Q13 1 0.2805 0.6896 0.1392 11.00000 0.05 0.58 Q14 1 0.1806 0.9166 0.1344 11.00000 0.05 0.57 Q15 1 0.0000 -0.0934 0.2500 10.50000 0.05 0.57 Q16 1 0.1119 0.7847 0.3306 11.00000 0.05 0.57 Q17 1 0.3362 0.6772 0.3621 11.00000 0.05 0.57 Q18 1 0.2410 0.6315 0.2795 11.00000 0.05 0.57 Q19 1 0.1601 0.8203 0.2903 11.00000 0.05 0.56 Q20 1 0.2948 0.6625 0.0491 11.00000 0.05 0.56 ; _shelx_res_checksum 79261 _shelx_hkl_file ; 2 0 0 97.2273 3.26044 5 2 0 0 95.8079 3.03682 6 2 0 0 98.1407 3.28263 5 -2 0 0 93.8515 3.03851 6 -2 0 0 99.1235 3.31087 5 -2 0 0 91.7412 2.94814 1 -2 0 0 96.6872 3.20804 4 -2 0 0 94.2837 3.23480 5 -4 0 0 5443.19 153.659 5 -4 0 0 5978.63 155.269 4 -4 0 0 5739.56 154.624 1 4 0 0 5779.66 153.308 2 4 0 0 5727.94 154.551 3 4 0 0 5893.81 154.922 6 4 0 0 5815.49 152.366 5 -4 0 0 5889.50 154.723 5 -4 0 0 5690.07 153.931 6 4 0 0 6127.95 156.326 5 -6 0 0 389.500 12.3577 5 -6 0 0 373.192 12.0278 4 6 0 0 369.107 11.4524 6 -6 0 0 388.216 11.4822 1 6 0 0 379.540 11.5525 3 6 0 0 392.037 12.2863 5 6 0 0 380.643 10.9280 2 8 0 0 2231.02 62.4516 3 8 0 0 2313.89 62.4585 6 8 0 0 2326.35 63.5818 5 -8 0 0 2345.79 63.7634 5 8 0 0 2353.87 61.2908 2 -8 0 0 2397.64 62.6254 1 -8 0 0 2368.77 63.4259 4 -8 0 0 2251.43 63.3139 2 -10 0 0 720.429 22.8212 2 -10 0 0 736.527 21.5669 1 10 0 0 691.736 21.1210 3 10 0 0 711.824 22.5091 5 -10 0 0 709.999 22.4372 4 -12 0 0 195.579 10.1441 4 -12 0 0 221.138 9.29983 1 -12 0 0 180.013 10.0571 2 12 0 0 181.735 10.2104 5 14 0 0 577.638 21.3141 5 -14 0 0 554.495 21.0972 2 -14 0 0 551.703 20.8631 4 -14 0 0 561.822 19.5096 1 -16 0 0 0.73070 5.88264 4 -16 0 0 3.88243 8.46305 2 -16 0 0 6.29520 5.72553 1 16 0 0 -3.9415 5.81677 5 -18 0 0 667.125 28.6370 2 -18 0 0 671.261 24.7034 1 -1 -1 0 68.7586 2.19121 5 -1 1 0 60.2451 2.01185 6 -3 -1 0 1768.67 47.1948 6 -3 -1 0 1779.74 47.0682 1 3 -1 0 1760.75 47.4933 5 3 -1 0 1797.11 46.9223 2 3 -1 0 1803.34 47.1446 6 -3 -1 0 1803.42 47.5365 5 3 -1 0 1826.93 47.5157 5 -3 -1 0 1763.87 47.3274 4 3 1 0 1727.53 47.4566 5 -3 1 0 1765.15 47.4451 5 -3 1 0 1734.73 47.1433 6 -3 1 0 1769.65 47.0684 1 3 1 0 1750.66 46.9265 2 -3 1 0 1911.80 47.2221 6 3 1 0 1816.16 47.1986 6 3 1 0 1790.30 47.5010 5 -3 1 0 1744.10 47.4476 4 5 -1 0 654.291 18.9866 5 5 -1 0 654.544 18.3894 6 5 -1 0 664.227 17.9587 2 -5 -1 0 661.645 18.3612 1 5 -1 0 647.648 18.2879 3 -5 -1 0 673.779 19.1462 5 5 -1 0 676.955 19.0664 5 -5 -1 0 651.180 18.8063 4 -5 1 0 642.744 18.3252 1 5 1 0 665.834 18.0387 2 5 1 0 633.746 18.2896 1 -5 1 0 647.487 18.9359 4 5 1 0 682.554 19.1240 5 5 1 0 644.890 18.9547 5 5 1 0 651.190 18.4944 6 5 1 0 668.940 18.7473 3 7 -1 0 1319.55 36.0526 6 7 -1 0 1323.36 35.1685 2 7 -1 0 1310.71 35.9583 3 -7 -1 0 1313.06 36.1075 1 -7 -1 0 1335.82 36.8047 4 7 -1 0 1298.35 36.9655 5 -7 -1 0 1339.15 37.1005 5 7 1 0 1328.25 36.1385 6 -7 1 0 1355.35 37.0042 4 -7 1 0 1367.38 36.1939 1 -7 1 0 1247.19 36.6776 2 7 1 0 1322.07 35.3243 2 7 1 0 1331.76 36.4341 3 7 1 0 1320.01 37.0219 5 7 1 0 1258.67 35.8444 1 9 -1 0 8.89338 2.96440 5 -9 -1 0 11.5739 3.01056 5 -9 -1 0 15.6928 2.80460 1 -9 -1 0 10.3538 3.07343 2 9 -1 0 6.79462 2.03247 6 -9 -1 0 1.82699 2.73846 4 9 -1 0 9.00894 2.01216 3 -9 1 0 4.44253 2.44899 1 9 1 0 9.87693 1.67266 2 9 1 0 5.45607 2.70825 5 9 1 0 9.75542 2.23019 6 -9 1 0 11.1824 3.52357 2 -9 1 0 8.97625 3.04684 4 9 1 0 10.2347 2.34039 3 11 -1 0 841.885 26.3613 5 -11 -1 0 825.369 26.3937 5 -11 -1 0 836.339 24.9059 1 -11 -1 0 828.863 25.9662 4 -11 -1 0 807.366 26.2750 2 -11 1 0 842.062 24.9587 1 -11 1 0 806.061 25.9482 4 11 1 0 833.671 26.2849 5 -13 -1 0 130.500 9.22674 2 -13 -1 0 118.948 7.72359 1 -13 -1 0 129.229 8.91249 4 13 -1 0 118.694 8.96764 5 13 1 0 119.759 9.05173 5 -13 1 0 111.083 9.25865 2 -13 1 0 115.234 7.69264 1 -13 1 0 129.229 9.08697 4 15 -1 0 293.547 14.9831 5 -15 -1 0 280.983 16.1315 2 -15 -1 0 301.196 14.4281 1 -15 -1 0 299.445 14.7633 4 -15 1 0 277.409 14.6194 4 -15 1 0 303.056 13.6532 1 15 1 0 305.131 15.1376 5 -17 -1 0 3.53727 5.98002 1 -17 -1 0 4.48980 9.10931 2 -17 1 0 1.64337 6.46502 4 -17 1 0 6.99185 6.23791 1 -17 1 0 -6.9136 7.16606 2 -19 -1 0 52.9035 11.9998 2 -19 1 0 44.6241 8.61584 1 -19 1 0 58.0942 12.2009 2 0 -2 0 270.314 7.38818 6 0 -2 0 270.260 7.38486 6 0 -2 0 266.274 7.53741 5 0 2 0 267.656 7.52835 5 0 2 0 260.439 7.37614 6 0 2 0 260.909 7.36013 6 -2 -2 0 36.2775 1.74471 6 -2 -2 0 33.1400 1.64057 1 2 -2 0 35.3530 1.79536 2 -2 -2 0 35.6885 2.00540 5 2 -2 0 35.6180 2.03746 5 2 -2 0 35.1567 1.85983 6 -2 2 0 31.3093 1.62224 1 -2 2 0 39.4107 1.86915 6 -2 2 0 37.7357 1.73106 6 -2 2 0 34.2860 2.04231 4 2 2 0 37.2795 1.85879 6 -2 2 0 34.2203 1.86741 5 2 2 0 36.5088 1.91795 5 -4 -2 0 232.023 6.94328 1 -4 -2 0 216.606 7.19790 4 -4 -2 0 233.422 7.46728 5 4 -2 0 217.849 7.44845 5 4 -2 0 216.963 7.42208 5 4 -2 0 231.247 7.04523 6 4 -2 0 230.986 6.69785 2 4 -2 0 221.777 6.87956 3 -4 2 0 218.807 7.05008 6 4 2 0 218.222 6.93893 1 4 2 0 216.106 7.35104 5 -4 2 0 218.937 6.97976 6 4 2 0 224.320 6.75196 2 -4 2 0 217.754 7.36032 4 4 2 0 232.590 7.12946 6 -4 2 0 227.388 6.91178 1 6 -2 0 8.48176 1.47721 3 6 -2 0 10.3118 1.61157 6 -6 -2 0 7.62149 1.69451 1 6 -2 0 7.55138 1.33199 2 -6 -2 0 7.86098 2.00669 5 -6 -2 0 7.52634 1.94936 4 6 -2 0 9.68723 2.11011 5 6 2 0 7.57513 2.03182 5 6 2 0 8.90065 1.53804 1 6 2 0 8.70276 1.63262 2 6 2 0 6.04784 1.89601 6 -6 2 0 7.42456 1.59958 1 6 2 0 7.67496 2.08834 3 -6 2 0 10.2260 2.23498 4 -8 -2 0 1.30167 2.18982 5 8 -2 0 0.45471 1.38339 3 8 -2 0 1.49895 2.24019 5 -8 -2 0 -1.7033 1.81759 1 -8 -2 0 3.41900 2.34898 4 8 -2 0 3.15795 1.59685 6 8 2 0 4.46032 2.17647 6 8 2 0 0.91951 1.35813 1 -8 2 0 2.68635 2.36658 2 -8 2 0 0.39679 2.37076 4 -8 2 0 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6.05242 1 -1 -11 10 -4.8860 7.14063 1 -1 11 10 1.47487 8.10708 1 -10 -12 10 7.21061 6.20954 1 -10 12 10 19.0666 5.76013 1 10 12 -10 18.3600 10.4580 3 -8 -12 10 15.8232 8.08413 1 -8 12 10 12.2422 5.54806 1 -6 -12 10 -0.0882 6.26970 1 -6 12 10 0.53709 5.85402 1 -4 -12 10 5.52584 6.89963 1 -4 12 10 -5.5342 5.25998 1 -9 -13 10 3.71287 6.58059 1 -9 13 10 1.95285 5.42101 1 9 13 -10 -8.4092 10.3803 3 -7 -13 10 153.170 11.4748 1 -7 13 10 145.798 10.0917 1 -5 -13 10 7.01522 7.22693 1 -5 13 10 7.42090 6.93343 1 16 0 -11 -15.568 10.4082 3 14 0 -11 -17.911 10.1268 3 -12 0 11 -0.3951 3.90816 1 12 0 -11 -0.3807 10.6523 3 -10 0 11 -4.2861 2.80964 1 10 0 -11 -5.8460 9.73443 3 -10 0 11 -0.4973 2.59492 6 -8 0 11 1.32939 3.37929 6 8 0 -11 11.1466 9.56140 3 -8 0 11 3.65114 3.61353 1 -6 0 11 -5.9398 4.37653 1 -6 0 11 0.57218 4.04295 6 -4 0 11 -1.0712 4.67640 6 -4 0 11 1.08512 5.61006 1 -2 0 11 7.34506 5.56115 1 0 0 11 -7.8125 7.80827 1 15 -1 -11 23.8040 12.5900 3 15 1 -11 38.2741 13.4007 3 13 -1 -11 8.47414 8.01726 3 -13 -1 11 -3.6990 2.55328 1 13 1 -11 -11.038 10.6609 3 -11 -1 11 131.179 6.75815 1 -11 -1 11 120.211 6.13308 6 11 -1 -11 129.496 14.4682 3 11 1 -11 107.906 15.2889 3 -11 1 11 132.621 6.10756 1 9 -1 -11 12.4778 10.3369 3 -9 -1 11 -0.1768 3.26654 6 -9 -1 11 1.26140 3.24716 1 9 1 -11 -4.5431 9.09591 3 -9 1 11 -0.6429 2.63220 6 -9 1 11 6.42406 3.81767 1 -7 -1 11 69.3839 6.30109 6 -7 -1 11 76.2905 6.45763 1 -7 1 11 71.7758 6.43885 1 7 1 -11 57.2620 11.2435 3 -7 1 11 80.7503 5.88298 6 -5 -1 11 -0.8589 5.13370 1 -5 -1 11 4.30035 4.90370 6 -5 1 11 3.23949 4.44077 6 -5 1 11 -2.6946 4.91857 1 -3 -1 11 41.8593 7.50752 1 -3 1 11 43.3887 7.43263 1 -1 -1 11 3.21229 6.20337 1 -1 1 11 -2.6673 7.27545 1 -16 -2 11 38.0885 4.36951 1 16 -2 -11 40.3768 13.5983 3 16 2 -11 34.3913 13.0801 3 -14 -2 11 33.0050 3.75872 1 14 -2 -11 41.0234 10.5242 3 14 2 -11 33.5553 12.3581 3 -12 -2 11 6.74053 2.96266 6 -12 -2 11 9.59252 3.05232 1 12 -2 -11 1.13355 10.7146 3 12 2 -11 8.91609 10.7928 3 -10 -2 11 32.1849 4.10760 6 -10 -2 11 34.4622 4.15210 1 10 -2 -11 38.3688 9.77307 3 10 2 -11 35.7370 9.11492 3 -10 2 11 29.4669 3.65830 1 -10 2 11 32.0373 3.14976 6 -8 -2 11 3.84733 3.63483 6 -8 -2 11 2.84166 4.00977 1 8 2 -11 -0.4196 8.76955 3 -8 2 11 6.30246 3.91079 1 -8 2 11 6.06346 3.37036 6 -6 -2 11 6.15816 5.17063 1 -6 -2 11 4.81569 4.51713 6 -6 2 11 2.48839 3.83441 6 -6 2 11 -3.0832 4.19363 1 -4 -2 11 19.0854 5.76875 6 -4 -2 11 26.0030 6.56847 1 -4 2 11 25.8619 6.13393 1 -4 2 11 21.3177 6.26173 6 -2 -2 11 2.36131 6.99790 1 -2 2 11 3.06808 5.43775 1 0 -2 11 46.2566 9.33741 1 0 2 11 42.2287 8.01933 1 15 -3 -11 -6.2504 11.2178 3 -15 -3 11 -0.6966 3.45101 1 15 3 -11 -1.9898 7.30461 3 -13 -3 11 82.0159 5.49622 1 13 -3 -11 77.7888 14.2892 3 13 3 -11 92.9025 15.1667 3 -11 -3 11 36.5064 4.29296 6 -11 -3 11 38.7155 4.59499 1 11 3 -11 47.6142 12.2440 3 -9 -3 11 107.209 7.13445 6 -9 -3 11 101.631 7.35261 1 -9 3 11 109.406 6.01730 6 9 3 -11 88.7159 13.2895 3 -9 3 11 110.113 6.40389 1 -7 -3 11 26.6781 5.45321 1 -7 -3 11 14.4506 4.73766 6 -7 3 11 16.9836 4.29111 6 7 3 -11 13.7948 8.84503 3 -7 3 11 19.2748 4.27775 1 -5 -3 11 129.944 9.30508 1 -5 -3 11 110.539 8.58324 6 -5 3 11 124.273 8.57188 1 -5 3 11 118.733 8.47205 6 -3 -3 11 41.3867 6.65845 1 -3 3 11 18.9827 5.56386 1 -1 -3 11 33.1039 7.45186 1 -1 3 11 33.7276 8.20040 1 -14 -4 11 -1.4514 3.55646 1 14 4 -11 -10.448 10.3385 3 -12 -4 11 18.9749 4.36714 1 12 4 -11 12.3128 10.8044 3 -10 -4 11 -1.1402 3.72811 1 -10 -4 11 -2.8860 3.16679 6 10 4 -11 1.16353 9.44580 3 -10 4 11 -0.3535 2.80932 1 -10 4 11 -0.6081 2.33251 6 -8 -4 11 23.4169 5.75922 1 -8 -4 11 31.6428 5.06840 6 -8 4 11 31.3728 4.59437 1 8 4 -11 10.0607 9.30306 3 -8 4 11 24.8865 3.86967 6 -6 -4 11 11.9582 5.73421 1 -6 -4 11 3.12068 4.91752 6 -6 4 11 22.1316 5.48206 1 -6 4 11 2.46274 3.85990 6 -4 -4 11 14.4238 6.67601 1 -4 4 11 -1.7684 5.57994 1 -2 -4 11 58.8958 8.21451 1 -2 4 11 41.9896 7.99681 1 0 -4 11 -1.4345 6.89529 1 0 4 11 8.29928 6.78376 1 -15 -5 11 0.58543 4.23113 1 15 5 -11 1.33922 11.3671 3 -13 -5 11 19.3658 4.30205 1 13 5 -11 8.87285 10.7962 3 -11 -5 11 12.8271 4.95089 1 11 5 -11 12.5173 10.7074 3 -11 5 11 8.00736 3.19053 1 -9 -5 11 21.8168 5.72323 1 9 5 -11 15.3763 9.57346 3 -9 5 11 27.5973 3.73587 6 -9 5 11 29.7185 4.08197 1 -7 -5 11 4.49802 5.42672 1 -7 5 11 2.03535 3.96901 1 -7 5 11 -4.4915 3.64587 6 -5 -5 11 14.9805 5.50241 1 -5 5 11 5.10774 5.23153 1 -3 -5 11 -10.251 6.85367 1 -3 5 11 -3.1778 6.14324 1 -1 -5 11 2.47622 6.63270 1 -1 5 11 1.66177 6.07992 1 -14 -6 11 3.05648 4.16651 1 14 6 -11 5.28542 10.6242 3 -12 -6 11 38.0042 5.46767 1 12 6 -11 40.2057 11.9677 3 -10 -6 11 1.89586 4.63446 1 -10 6 11 1.48237 3.01616 1 10 6 -11 -0.9173 9.21048 3 -10 6 11 0.30705 2.96557 6 -8 -6 11 4.40332 5.32324 1 8 6 -11 8.16547 8.38043 3 -8 6 11 20.3427 4.77403 1 -6 -6 11 73.4707 8.17175 1 -6 6 11 66.9104 7.19924 1 -4 -6 11 19.5697 7.23847 1 -4 6 11 7.78870 6.02744 1 -2 -6 11 90.2478 9.38023 1 -2 6 11 70.3671 9.15934 1 -13 -7 11 81.8156 7.08330 1 13 7 -11 61.4490 13.5457 3 -11 -7 11 67.2315 6.85481 1 -11 7 11 63.8493 4.75178 1 11 7 -11 49.1720 12.4454 3 -9 -7 11 84.1195 7.30157 1 -9 7 11 95.1371 6.47585 1 9 7 -11 69.2283 11.8455 3 -7 -7 11 43.3702 7.31288 1 -7 7 11 53.8415 6.50097 1 -5 -7 11 188.086 11.7507 1 -5 7 11 195.553 11.6156 1 -3 -7 11 86.5223 9.28434 1 -3 7 11 92.2179 9.61770 1 -12 -8 11 6.93851 5.49629 1 -12 8 11 10.4258 3.58942 1 12 8 -11 -7.9398 9.71975 3 -10 -8 11 73.4034 7.69636 1 10 8 -11 42.2590 11.3488 3 -10 8 11 59.7387 5.49708 1 -8 -8 11 3.71967 6.17106 1 -8 8 11 9.70242 4.99233 1 -6 -8 11 34.9125 7.53125 1 -6 8 11 36.8260 6.33406 1 -4 -8 11 16.4005 6.65487 1 -4 8 11 18.3015 6.81271 1 -11 -9 11 3.01132 5.90979 1 11 9 -11 10.8525 10.4388 3 -11 9 11 -3.6888 3.65860 1 -9 -9 11 15.4631 5.72575 1 9 9 -11 1.12471 8.79980 3 -9 9 11 22.4340 4.75875 1 -7 -9 11 7.46907 6.97744 1 -7 9 11 5.99534 5.88631 1 -5 -9 11 3.20440 6.29289 1 -5 9 11 7.29460 6.13016 1 -8 -10 11 9.83102 7.15494 1 -8 10 11 -2.7509 4.77520 1 12 0 -12 78.2233 15.1439 3 -10 0 12 102.749 7.15929 1 10 0 -12 67.6122 13.8952 3 -8 0 12 26.3033 5.60649 1 -6 0 12 159.846 10.7413 1 -11 -1 12 10.6214 4.33099 1 -11 1 12 10.3708 3.59339 1 11 1 -12 0.88929 10.8053 3 -9 -1 12 98.0216 6.95757 1 9 1 -12 67.9163 13.0743 3 -9 1 12 108.415 7.77043 1 -7 -1 12 -0.2243 5.03642 1 -7 1 12 4.38695 4.89714 1 -5 -1 12 83.0139 7.91131 1 -5 1 12 72.6381 8.05693 1 -12 -2 12 9.39227 3.76920 1 12 2 -12 9.92775 11.8286 3 -10 -2 12 5.11240 3.93243 1 10 2 -12 -11.164 9.34711 3 -10 2 12 3.98222 3.49406 1 -8 -2 12 6.46656 5.71911 1 -8 2 12 4.72759 4.21275 1 -6 -2 12 8.85705 5.94908 1 -6 2 12 2.02967 5.22477 1 -11 -3 12 29.1798 4.72798 1 11 3 -12 19.7806 11.4291 3 -9 -3 12 52.4580 6.16616 1 9 3 -12 37.9300 11.3595 3 -9 3 12 50.5671 5.38587 1 -7 -3 12 9.30290 5.70299 1 -7 3 12 13.8366 5.01301 1 -10 -4 12 12.5295 4.92651 1 10 4 -12 -2.0119 9.76582 3 -10 4 12 7.10517 3.55131 1 -8 -4 12 128.653 9.08409 1 -8 4 12 120.450 8.04719 1 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details 'SADABS 2014/4' _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_max 0.7479 _exptl_absorpt_correction_T_min 0.5937 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71082 11.875 12.745 6.778 89.997 113.634 90.000 ) ; _shelx_hkl_checksum 71871