data_chinleite-(Nd) _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_mineral 'chinleyite-(Nd)' _chemical_compound_source 'Markey mine, Utah' _chemical_formula_sum 'Ca0.58 Na0.72 Nd0.70 O9.39 S2' _chemical_formula_weight 355.48 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nd' 'Nd' -0.1943 3.0179 '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' 'S' 'S' 0.1246 0.1234 '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' _space_group_crystal_system trigonal _space_group_IT_number 154 _space_group_name_H-M_alt 'P 32 2 1' _space_group_name_Hall 'P 32 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+2/3' '-x+y, -x, z+1/3' 'y, x, -z' '-x, -x+y, -z+2/3' 'x-y, -y, -z+1/3' _cell_length_a 6.9540(7) _cell_length_b 6.9540(7) _cell_length_c 12.8590(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 538.52(11) _cell_formula_units_Z 3 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5301 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.4 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Colorless' _exptl_crystal_density_diffrn 3.288 _exptl_crystal_F_000 506 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.040 _exptl_absorpt_coefficient_mu 6.202 _shelx_estimated_absorpt_T_min 0.437 _shelx_estimated_absorpt_T_max 0.790 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.506 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Higashi2001 _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Rigaku R-axis RAPID II' _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 5681 _diffrn_reflns_av_unetI/netI 0.0345 _diffrn_reflns_av_R_equivalents 0.0688 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.383 _diffrn_reflns_theta_max 27.444 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_point_group_measured_fraction_full 0.992 _reflns_number_total 814 _reflns_number_gt 791 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.622 _reflns_Friedel_fraction_max 0.994 _reflns_Friedel_fraction_full 0.996 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0121P)^2^+1.2400P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 295 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.02(2) _refine_ls_number_reflns 814 _refine_ls_number_parameters 69 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0276 _refine_ls_R_factor_gt 0.0259 _refine_ls_wR_factor_ref 0.0585 _refine_ls_wR_factor_gt 0.0579 _refine_ls_goodness_of_fit_ref 1.194 _refine_ls_restrained_S_all 1.194 _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 Na1 Na 0.000000 0.5344(7) 0.833333 0.0278(13) Uani 0.72(2) 2 d S T P . . Ca1 Ca 0.000000 0.5344(7) 0.833333 0.0278(13) Uani 0.28(2) 2 d S T P . . Nd2 Nd 0.43755(11) 0.43755(11) 0.000000 0.01504(18) Uani 0.704(8) 2 d S T P . . Ca2 Ca 0.43755(11) 0.43755(11) 0.000000 0.01504(18) Uani 0.296(8) 2 d S T P . . S S 0.5445(3) 0.9903(3) 0.91166(10) 0.0171(5) Uani 1 1 d . . . . . O1 O 0.4996(11) 0.1244(11) 0.9847(4) 0.0296(16) Uani 1 1 d . . . . . O2 O 0.6435(10) 0.5087(11) 0.8269(3) 0.0272(17) Uani 1 1 d . . . . . O3 O 0.2620(8) 0.3920(8) 0.8214(4) 0.0260(13) Uani 1 1 d . . . . . O4 O 0.8376(9) 0.5872(9) 0.0261(4) 0.0304(14) Uani 1 1 d . . . . . O5 O 0.0732(18) 0.0732(18) 0.000000 0.089(5) Uani 1 2 d S T P . . O6 O 0.000000 0.930(6) 0.833333 0.11(2) Uani 0.39(4) 2 d S T 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 Na1 0.017(2) 0.037(2) 0.0225(17) 0.0002(8) 0.0003(15) 0.0084(11) Ca1 0.017(2) 0.037(2) 0.0225(17) 0.0002(8) 0.0003(15) 0.0084(11) Nd2 0.0180(3) 0.0180(3) 0.0128(3) 0.00032(14) -0.00032(14) 0.0118(4) Ca2 0.0180(3) 0.0180(3) 0.0128(3) 0.00032(14) -0.00032(14) 0.0118(4) S 0.0197(9) 0.0154(9) 0.0164(8) 0.0024(7) 0.0011(6) 0.0089(7) O1 0.041(4) 0.027(4) 0.023(2) -0.001(2) 0.004(2) 0.019(3) O2 0.031(3) 0.034(4) 0.022(3) -0.006(2) -0.0032(19) 0.020(3) O3 0.024(3) 0.029(3) 0.026(2) 0.0006(19) 0.008(2) 0.014(3) O4 0.032(3) 0.035(3) 0.030(3) 0.003(2) -0.010(2) 0.021(3) O5 0.040(5) 0.040(5) 0.180(14) 0.014(4) -0.014(4) 0.016(6) O6 0.02(2) 0.09(3) 0.20(5) -0.002(11) 0.00(2) 0.010(10) _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 Na1 O2 2.396(7) 5_666 ? Na1 O2 2.396(7) 1_455 ? Na1 O3 2.475(6) 5_556 ? Na1 O3 2.475(6) . ? Na1 O1 2.548(5) 2_554 ? Na1 O1 2.548(5) 4_557 ? Na1 O6 2.75(4) . ? Na1 O4 2.823(6) 1_456 ? Na1 O4 2.823(6) 5_665 ? Na1 S 3.2813(13) 4_457 ? Na1 S 3.2814(13) 2_664 ? Na1 Nd2 4.044(3) 1_556 ? Nd2 O1 2.430(6) 1_554 ? Nd2 O1 2.430(6) 4_556 ? Nd2 O4 2.457(5) . ? Nd2 O4 2.458(5) 4 ? Nd2 O5 2.534(13) . ? Nd2 O3 2.545(5) 1_554 ? Nd2 O3 2.545(5) 4_556 ? Nd2 O2 2.557(5) 4_556 ? Nd2 O2 2.557(5) 1_554 ? Nd2 S 3.1521(13) 3_564 ? Nd2 S 3.1521(13) 5_655 ? S O1 1.463(6) 1_565 ? S O4 1.474(5) 4_556 ? S O3 1.475(5) 5_666 ? S O2 1.478(6) 5_666 ? 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 Na1 O2 127.4(5) 5_666 1_455 ? O2 Na1 O3 155.4(3) 5_666 5_556 ? O2 Na1 O3 76.8(2) 1_455 5_556 ? O2 Na1 O3 76.8(2) 5_666 . ? O2 Na1 O3 155.4(3) 1_455 . ? O3 Na1 O3 79.6(3) 5_556 . ? O2 Na1 O1 114.34(18) 5_666 2_554 ? O2 Na1 O1 79.76(19) 1_455 2_554 ? O3 Na1 O1 70.50(18) 5_556 2_554 ? O3 Na1 O1 85.8(2) . 2_554 ? O2 Na1 O1 79.76(19) 5_666 4_557 ? O2 Na1 O1 114.34(17) 1_455 4_557 ? O3 Na1 O1 85.8(2) 5_556 4_557 ? O3 Na1 O1 70.50(18) . 4_557 ? O1 Na1 O1 149.3(3) 2_554 4_557 ? O2 Na1 O6 63.7(2) 5_666 . ? O2 Na1 O6 63.7(2) 1_455 . ? O3 Na1 O6 140.18(13) 5_556 . ? O3 Na1 O6 140.18(13) . . ? O1 Na1 O6 105.35(17) 2_554 . ? O1 Na1 O6 105.35(17) 4_557 . ? O2 Na1 O4 97.7(2) 5_666 1_456 ? O2 Na1 O4 64.76(16) 1_455 1_456 ? O3 Na1 O4 88.76(16) 5_556 1_456 ? O3 Na1 O4 121.93(16) . 1_456 ? O1 Na1 O4 142.36(18) 2_554 1_456 ? O1 Na1 O4 51.89(15) 4_557 1_456 ? O6 Na1 O4 70.72(13) . 1_456 ? O2 Na1 O4 64.75(16) 5_666 5_665 ? O2 Na1 O4 97.7(2) 1_455 5_665 ? O3 Na1 O4 121.93(16) 5_556 5_665 ? O3 Na1 O4 88.76(16) . 5_665 ? O1 Na1 O4 51.89(16) 2_554 5_665 ? O1 Na1 O4 142.36(18) 4_557 5_665 ? O6 Na1 O4 70.72(13) . 5_665 ? O4 Na1 O4 141.4(3) 1_456 5_665 ? O2 Na1 S 88.15(12) 5_666 4_457 ? O2 Na1 S 90.24(11) 1_455 4_457 ? O3 Na1 S 87.20(12) 5_556 4_457 ? O3 Na1 S 95.61(13) . 4_457 ? O1 Na1 S 157.07(16) 2_554 4_457 ? O1 Na1 S 25.29(13) 4_557 4_457 ? O6 Na1 S 88.18(8) . 4_457 ? O4 Na1 S 26.60(10) 1_456 4_457 ? O4 Na1 S 150.83(15) 5_665 4_457 ? O2 Na1 S 90.24(11) 5_666 2_664 ? O2 Na1 S 88.15(12) 1_455 2_664 ? O3 Na1 S 95.61(13) 5_556 2_664 ? O3 Na1 S 87.20(12) . 2_664 ? O1 Na1 S 25.29(14) 2_554 2_664 ? O1 Na1 S 157.07(16) 4_557 2_664 ? O6 Na1 S 88.18(8) . 2_664 ? O4 Na1 S 150.83(15) 1_456 2_664 ? O4 Na1 S 26.60(11) 5_665 2_664 ? S Na1 S 176.36(16) 4_457 2_664 ? O2 Na1 Nd2 68.79(17) 5_666 1_556 ? O2 Na1 Nd2 147.39(13) 1_455 1_556 ? O3 Na1 Nd2 88.03(15) 5_556 1_556 ? O3 Na1 Nd2 36.94(11) . 1_556 ? O1 Na1 Nd2 122.3(2) 2_554 1_556 ? O1 Na1 Nd2 34.72(14) 4_557 1_556 ? O6 Na1 Nd2 122.87(5) . 1_556 ? O4 Na1 Nd2 86.54(10) 1_456 1_556 ? O4 Na1 Nd2 114.75(12) 5_665 1_556 ? S Na1 Nd2 59.95(4) 4_457 1_556 ? S Na1 Nd2 122.36(8) 2_664 1_556 ? O1 Nd2 O1 137.9(3) 1_554 4_556 ? O1 Nd2 O4 73.74(19) 1_554 . ? O1 Nd2 O4 147.0(2) 4_556 . ? O1 Nd2 O4 147.0(2) 1_554 4 ? O1 Nd2 O4 73.74(19) 4_556 4 ? O4 Nd2 O4 77.9(2) . 4 ? O1 Nd2 O5 68.95(17) 1_554 . ? O1 Nd2 O5 68.95(17) 4_556 . ? O4 Nd2 O5 141.05(12) . . ? O4 Nd2 O5 141.05(12) 4 . ? O1 Nd2 O3 95.98(17) 1_554 1_554 ? O1 Nd2 O3 71.26(16) 4_556 1_554 ? O4 Nd2 O3 123.14(16) . 1_554 ? O4 Nd2 O3 85.60(16) 4 1_554 ? O5 Nd2 O3 72.41(11) . 1_554 ? O1 Nd2 O3 71.26(16) 1_554 4_556 ? O1 Nd2 O3 95.98(17) 4_556 4_556 ? O4 Nd2 O3 85.59(16) . 4_556 ? O4 Nd2 O3 123.14(16) 4 4_556 ? O5 Nd2 O3 72.41(11) . 4_556 ? O3 Nd2 O3 144.8(2) 1_554 4_556 ? O1 Nd2 O2 120.08(19) 1_554 4_556 ? O1 Nd2 O2 76.7(2) 4_556 4_556 ? O4 Nd2 O2 77.5(2) . 4_556 ? O4 Nd2 O2 68.33(17) 4 4_556 ? O5 Nd2 O2 112.13(14) . 4_556 ? O3 Nd2 O2 143.26(18) 1_554 4_556 ? O3 Nd2 O2 54.99(16) 4_556 4_556 ? O1 Nd2 O2 76.7(2) 1_554 1_554 ? O1 Nd2 O2 120.08(19) 4_556 1_554 ? O4 Nd2 O2 68.33(17) . 1_554 ? O4 Nd2 O2 77.5(2) 4 1_554 ? O5 Nd2 O2 112.13(14) . 1_554 ? O3 Nd2 O2 54.99(16) 1_554 1_554 ? O3 Nd2 O2 143.26(18) 4_556 1_554 ? O2 Nd2 O2 135.7(3) 4_556 1_554 ? O1 Nd2 S 96.24(12) 1_554 3_564 ? O1 Nd2 S 84.95(12) 4_556 3_564 ? O4 Nd2 S 81.53(13) . 3_564 ? O4 Nd2 S 95.88(12) 4 3_564 ? O5 Nd2 S 91.65(3) . 3_564 ? O3 Nd2 S 154.79(11) 1_554 3_564 ? O3 Nd2 S 27.46(11) 4_556 3_564 ? O2 Nd2 S 27.57(13) 4_556 3_564 ? O2 Nd2 S 149.85(13) 1_554 3_564 ? O1 Nd2 S 84.95(12) 1_554 5_655 ? O1 Nd2 S 96.24(12) 4_556 5_655 ? O4 Nd2 S 95.88(12) . 5_655 ? O4 Nd2 S 81.53(13) 4 5_655 ? O5 Nd2 S 91.65(3) . 5_655 ? O3 Nd2 S 27.46(11) 1_554 5_655 ? O3 Nd2 S 154.79(11) 4_556 5_655 ? O2 Nd2 S 149.85(13) 4_556 5_655 ? O2 Nd2 S 27.57(13) 1_554 5_655 ? S Nd2 S 176.70(7) 3_564 5_655 ? O1 Nd2 Na1 126.27(15) 1_554 1_554 ? O1 Nd2 Na1 36.67(12) 4_556 1_554 ? O4 Nd2 Na1 142.04(12) . 1_554 ? O4 Nd2 Na1 70.56(12) 4 1_554 ? O5 Nd2 Na1 72.96(5) . 1_554 ? O3 Nd2 Na1 35.76(11) 1_554 1_554 ? O3 Nd2 Na1 129.38(11) 4_556 1_554 ? O2 Nd2 Na1 108.59(18) 4_556 1_554 ? O2 Nd2 Na1 84.37(14) 1_554 1_554 ? S Nd2 Na1 121.55(4) 3_564 1_554 ? S Nd2 Na1 59.58(4) 5_655 1_554 ? O1 S O4 107.1(3) 1_565 4_556 ? O1 S O3 111.5(4) 1_565 5_666 ? O4 S O3 110.1(3) 4_556 5_666 ? O1 S O2 111.6(4) 1_565 5_666 ? O4 S O2 110.7(4) 4_556 5_666 ? O3 S O2 105.8(3) 5_666 5_666 ? O1 S Nd2 130.3(2) 1_565 2_665 ? O4 S Nd2 122.6(2) 4_556 2_665 ? O3 S Nd2 52.7(2) 5_666 2_665 ? O2 S Nd2 53.2(2) 5_666 2_665 ? O1 S Na1 48.1(2) 1_565 3_565 ? O4 S Na1 59.1(2) 4_556 3_565 ? O3 S Na1 125.9(2) 5_666 3_565 ? O2 S Na1 128.0(2) 5_666 3_565 ? Nd2 S Na1 177.90(6) 2_665 3_565 ? S O1 Nd2 144.4(3) 1_545 1_556 ? S O1 Na1 106.6(3) 1_545 3 ? Nd2 O1 Na1 108.6(2) 1_556 3 ? S O2 Na1 140.6(3) 5_656 1_655 ? S O2 Nd2 99.2(3) 5_656 1_556 ? Na1 O2 Nd2 116.3(2) 1_655 1_556 ? S O3 Na1 134.0(3) 5_656 . ? S O3 Nd2 99.8(3) 5_656 1_556 ? Na1 O3 Nd2 107.30(17) . 1_556 ? S O4 Nd2 140.0(3) 4_556 . ? S O4 Na1 94.3(3) 4_556 1_654 ? Nd2 O4 Na1 105.49(18) . 1_654 ? Nd2 O5 O4 148.38(16) . 1_445 ? Nd2 O5 O3 107.4(2) . 5 ? O4 O5 O3 100.9(3) 1_445 5 ? _refine_diff_density_max 0.667 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.165 _shelx_res_file ; TITL chinleite-(Nd) chinleite-nd.res created by SHELXL-2016/6 at 15:08:24 on 30-Apr-2022 CELL 0.71075 6.95397 6.95397 12.85900 90.00000 90.00000 120.00000 ZERR 3 0.00066 0.00066 0.00090 0.00000 0.00000 0.00000 LATT -1 SYMM -Y, +X-Y, 2/3+Z SYMM -X+Y, -X, 1/3+Z SYMM +Y, +X, -Z SYMM -X, -X+Y, 2/3-Z SYMM +X-Y, -Y, 1/3-Z SFAC NA ND CA S O UNIT 2.15 2.11 1.74 6 28.16 L.S. 20 omit 0 0 15 omit -1 1 4 omit -3 3 9 omit 0 2 0 EXYZ NA1 CA1 EADP NA1 CA1 EXYZ ND2 CA2 EADP ND2 CA2 EQIV $1 -x, -x+y, 2/3-z BIND O5 O3_$1 EQIV $2 x-1, y-1, z BIND O5 O4_$2 FMAP 2 PLAN 20 ACTA SIZE 0.160 0.080 0.040 WGHT 0.012100 1.240000 FVAR 0.44583 0.70378 0.71507 0.38584 NA1 1 0.000000 0.534379 0.833333 30.50000 0.01686 0.03722 = 0.02247 0.00016 0.00031 0.00843 CA1 3 0.000000 0.534379 0.833333 -30.50000 0.01686 0.03722 = 0.02247 0.00016 0.00031 0.00843 ND2 2 0.437555 0.437555 0.000000 20.50000 0.01801 0.01801 = 0.01278 0.00032 -0.00032 0.01177 CA2 3 0.437555 0.437555 0.000000 -20.50000 0.01801 0.01801 = 0.01278 0.00032 -0.00032 0.01177 S 4 0.544510 0.990255 0.911657 11.00000 0.01968 0.01545 = 0.01643 0.00244 0.00115 0.00887 O1 5 0.499590 0.124411 0.984675 11.00000 0.04114 0.02737 = 0.02345 -0.00143 0.00364 0.01942 O2 5 0.643536 0.508688 0.826939 11.00000 0.03145 0.03371 = 0.02187 -0.00635 -0.00318 0.02045 O3 5 0.261974 0.391955 0.821398 11.00000 0.02402 0.02876 = 0.02623 0.00060 0.00770 0.01406 O4 5 0.837596 0.587182 0.026064 11.00000 0.03209 0.03454 = 0.03037 0.00306 -0.01032 0.02108 O5 5 0.073201 0.073201 0.000000 10.50000 0.03980 0.03980 = 0.18023 0.01441 -0.01441 0.01553 O6 5 0.000000 0.930273 0.833333 40.50000 0.01906 0.08833 = 0.19870 -0.00194 -0.00389 0.00953 HKLF 4 REM chinleite-(Nd) REM R1 = 0.0259 for 791 Fo > 4sig(Fo) and 0.0276 for all 814 data REM 69 parameters refined using 0 restraints END WGHT 0.0121 1.2412 REM Highest difference peak 0.667, deepest hole -0.521, 1-sigma level 0.165 Q1 1 0.4487 0.2812 -0.0010 11.00000 0.05 0.67 Q2 1 0.5603 0.4276 0.0026 11.00000 0.05 0.60 Q3 1 0.5654 0.0975 0.9757 11.00000 0.05 0.60 Q4 1 0.7280 0.7280 0.0000 10.50000 0.05 0.52 Q5 1 0.2807 0.2807 0.0000 10.50000 0.05 0.51 Q6 1 0.7188 0.4636 0.0030 11.00000 0.05 0.50 Q7 1 0.5928 0.2172 0.9952 11.00000 0.05 0.49 Q8 1 0.8328 0.6291 -0.0096 11.00000 0.05 0.49 Q9 1 0.9500 0.6095 0.0211 11.00000 0.05 0.47 Q10 1 0.9321 0.7043 -0.0015 11.00000 0.05 0.46 Q11 1 0.3685 0.4908 0.8343 11.00000 0.05 0.43 Q12 1 0.0636 0.2067 0.8324 11.00000 0.05 0.43 Q13 1 0.4071 -0.0003 0.9897 11.00000 0.05 0.43 Q14 1 0.1671 0.2022 0.8100 11.00000 0.05 0.42 Q15 1 0.1211 0.5531 0.8198 11.00000 0.05 0.41 Q16 1 0.6180 0.6009 0.8214 11.00000 0.05 0.41 Q17 1 0.1030 0.2576 0.0125 11.00000 0.05 0.40 Q18 1 0.0000 0.4122 0.8333 10.50000 0.05 0.40 Q19 1 0.6197 0.4012 0.8330 11.00000 0.05 0.39 Q20 1 0.7233 0.1939 0.9920 11.00000 0.05 0.39 ; _shelx_res_checksum 86243 _shelx_hkl_file 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9 34.04 12.11 -6 7 9 50.15 12.41 -7 6 9 30.29 10.24 -7 6 -9 35.49 11.23 -6 7 -9 29.60 12.95 -6 7 -9 50.05 11.73 1 -7 -9 42.41 18.45 -1 7 9 56.46 25.99 -1 7 9 54.42 12.75 -7 6 -9 29.53 19.93 -7 1 9 0.99 14.18 1 6 9 47.11 18.01 1 6 9 38.05 12.76 -6 -1 9 0.28 14.55 -1 -6 -9 39.98 19.10 6 1 -9 33.51 16.01 2 5 10 38.75 16.25 2 5 10 28.88 11.04 -2 7 10 50.32 11.84 -5 -2 10 0.03 18.80 -7 2 10 1.71 12.26 5 2 -10 28.74 9.39 -5 7 10 61.69 13.99 -5 -2 -10 35.64 13.20 5 2 10 41.38 17.00 2 5 -10 0.28 11.10 -5 7 10 44.94 11.04 -5 9 0 68.61 22.91 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 46572