data_shelxl _audit_creation_method SHELXL-2012 _chemical_name_systematic ; ? ; _chemical_name_mineral chabazite _chemical_compound_source 'Monte Somma, Vesuvius, Italy' _chemical_formula_sum 'Al0 K3 O24 Si12' _chemical_formula_weight 838.38 _publ_section_title 'Structural intergrowth of merlinoite/phillipsite and its temperature dehydration behavior' loop_ _publ_author_name 'Danisi, R.M.' 'Armbruster, T.' 'Nagashima, M.' _publ_contact_author_name 'Danisi, R.M.' _publ_contact_author_address 'University of Bern, Freiestr. 3, CH-3012 Bern' _publ_contact_author_email 'rosa.danisi@krist.unibe.ch' _publ_requested_journal 'Mineralogical Magazine' 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' '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' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system trigonal _space_group_IT_number 166 _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' '-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 13.5468(19) _cell_length_b 13.5468(19) _cell_length_c 15.306(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2432.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 423(2) _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.717 _exptl_crystal_F_000 1251 _exptl_absorpt_coefficient_mu 0.943 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 423(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'two circle diffractometer' _diffrn_measurement_device_type 'Apex II SMART' _diffrn_reflns_number 32483 _diffrn_reflns_av_unetI/netI 0.0810 _diffrn_reflns_av_R_equivalents 0.3922 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.187 _diffrn_reflns_theta_max 28.528 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 782 _reflns_number_gt 435 _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. Chabazite represents a very minor inclusion within a merlinoite-phillipsite intergrowth. The chemical composition of this chabazite is unknown. Some of the chabazite reflections were overlapping with those of merlinoite/phillipsite explaining the very poor internal R values. The poor data only allowed to resolve the framework sites and major channel occupants. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 782 _refine_ls_number_parameters 39 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2056 _refine_ls_R_factor_gt 0.1460 _refine_ls_wR_factor_ref 0.3877 _refine_ls_wR_factor_gt 0.3671 _refine_ls_goodness_of_fit_ref 2.177 _refine_ls_restrained_S_all 2.177 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.002 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 K1 K 0.6667 0.3333 1.0120(19) 0.067(12) Uiso 0.28(3) 6 d S . . . . K2 K 0.6667 0.3333 0.8333 0.055(12) Uiso 0.32(4) 12 d S . . . . K3 K 0.6667 -0.1667 0.8333 0.143(16) Uiso 0.38(3) 4 d S U . . . Si1 Si 0.6662(2) 0.1026(2) 0.93272(17) 0.0312(10) Uani 1 1 d . . . . . O1 O 0.6380(10) 0.0000 1.0000 0.060(4) Uani 1 2 d S T P . . O2 O 0.5741(6) 0.1481(12) 0.9390(9) 0.071(4) Uani 1 2 d S T P . . O3 O 0.7886(6) 0.2114(6) 0.9589(8) 0.060(4) Uani 1 2 d S T P . . O4 O 0.6667 0.0577(10) 0.8333 0.056(3) Uani 1 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 Si1 0.0297(15) 0.0291(17) 0.0315(15) 0.0052(12) 0.0002(11) 0.0124(13) O1 0.082(7) 0.034(6) 0.048(7) 0.020(5) 0.010(3) 0.017(3) O2 0.046(5) 0.075(10) 0.101(11) -0.024(8) -0.012(4) 0.037(5) O3 0.038(4) 0.038(4) 0.071(8) 0.004(3) -0.004(3) -0.006(5) O4 0.073(8) 0.068(6) 0.027(6) -0.002(3) -0.005(6) 0.037(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 K1 O2 2.44(2) 2_655 ? K1 O2 2.444(19) 3_665 ? K1 O2 2.444(19) . ? K1 K2 2.74(3) . ? K1 O3 2.975(17) . ? K1 O3 2.975(17) 3_665 ? K1 O3 2.975(17) 2_655 ? K1 Si1 3.350(11) 22_665 ? K1 Si1 3.350(11) 23_655 ? K1 Si1 3.350(11) 2_655 ? K1 Si1 3.350(11) . ? K1 Si1 3.350(11) 3_665 ? K2 O2 2.709(15) 2_655 ? K2 O2 2.709(15) 3_665 ? K2 O2 2.709(15) . ? K2 O2 2.709(15) 33_546 ? K2 O2 2.709(15) 32_556 ? K2 O2 2.709(15) 31_656 ? K2 K1 2.74(3) 31_656 ? K2 Si1 3.473(3) 22_665 ? K2 Si1 3.473(3) 16_546 ? K2 Si1 3.473(3) 31_656 ? K2 Si1 3.473(3) . ? K3 O4 3.040(13) . ? K3 O4 3.040(13) 31_646 ? K3 O3 3.348(13) 21_547 ? K3 O3 3.348(13) 15_654 ? K3 K1 4.571(15) 19_657 ? K3 K1 4.571(15) 13_544 ? Si1 O3 1.624(4) . ? Si1 O1 1.615(4) . ? Si1 O4 1.639(6) . ? Si1 O2 1.649(5) . ? O1 Si1 1.615(4) 5_557 ? O2 Si1 1.649(5) 23_655 ? O3 Si1 1.624(4) 22_665 ? O3 K3 3.348(13) 8_545 ? O4 Si1 1.639(6) 18_656 ? 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 K1 O2 100.7(9) 2_655 3_665 ? O2 K1 O2 100.7(9) 2_655 . ? O2 K1 O2 100.7(9) 3_665 . ? O2 K1 K2 62.8(7) 2_655 . ? O2 K1 K2 62.8(7) 3_665 . ? O2 K1 K2 62.8(7) . . ? O2 K1 O3 56.5(2) 2_655 . ? O2 K1 O3 136.9(12) 3_665 . ? O2 K1 O3 56.5(2) . . ? K2 K1 O3 74.2(6) . . ? O2 K1 O3 136.9(12) 2_655 3_665 ? O2 K1 O3 56.5(2) 3_665 3_665 ? O2 K1 O3 56.5(2) . 3_665 ? K2 K1 O3 74.2(6) . 3_665 ? O3 K1 O3 112.8(5) . 3_665 ? O2 K1 O3 56.5(2) 2_655 2_655 ? O2 K1 O3 56.5(2) 3_665 2_655 ? O2 K1 O3 136.9(12) . 2_655 ? K2 K1 O3 74.2(6) . 2_655 ? O3 K1 O3 112.8(5) . 2_655 ? O3 K1 O3 112.8(5) 3_665 2_655 ? O2 K1 Si1 27.85(10) 2_655 22_665 ? O2 K1 Si1 123.5(10) 3_665 22_665 ? O2 K1 Si1 80.5(4) . 22_665 ? K2 K1 Si1 68.8(5) . 22_665 ? O3 K1 Si1 28.99(13) . 22_665 ? O3 K1 Si1 132.7(8) 3_665 22_665 ? O3 K1 Si1 84.2(3) 2_655 22_665 ? O2 K1 Si1 123.5(10) 2_655 23_655 ? O2 K1 Si1 80.5(4) 3_665 23_655 ? O2 K1 Si1 27.85(10) . 23_655 ? K2 K1 Si1 68.8(5) . 23_655 ? O3 K1 Si1 84.2(3) . 23_655 ? O3 K1 Si1 28.99(13) 3_665 23_655 ? O3 K1 Si1 132.7(8) 2_655 23_655 ? Si1 K1 Si1 107.6(5) 22_665 23_655 ? O2 K1 Si1 27.85(10) 2_655 2_655 ? O2 K1 Si1 80.5(4) 3_665 2_655 ? O2 K1 Si1 123.5(10) . 2_655 ? K2 K1 Si1 68.8(5) . 2_655 ? O3 K1 Si1 84.2(3) . 2_655 ? O3 K1 Si1 132.7(8) 3_665 2_655 ? O3 K1 Si1 28.99(13) 2_655 2_655 ? Si1 K1 Si1 55.4(2) 22_665 2_655 ? Si1 K1 Si1 137.5(9) 23_655 2_655 ? O2 K1 Si1 80.5(4) 2_655 . ? O2 K1 Si1 123.5(10) 3_665 . ? O2 K1 Si1 27.85(10) . . ? K2 K1 Si1 68.8(5) . . ? O3 K1 Si1 28.99(13) . . ? O3 K1 Si1 84.2(3) 3_665 . ? O3 K1 Si1 132.7(8) 2_655 . ? Si1 K1 Si1 55.7(2) 22_665 . ? Si1 K1 Si1 55.4(2) 23_655 . ? Si1 K1 Si1 107.6(5) 2_655 . ? O2 K1 Si1 123.5(10) 2_655 3_665 ? O2 K1 Si1 27.84(10) 3_665 3_665 ? O2 K1 Si1 80.5(4) . 3_665 ? K2 K1 Si1 68.8(5) . 3_665 ? O3 K1 Si1 132.7(8) . 3_665 ? O3 K1 Si1 28.99(13) 3_665 3_665 ? O3 K1 Si1 84.2(3) 2_655 3_665 ? Si1 K1 Si1 137.5(9) 22_665 3_665 ? Si1 K1 Si1 55.7(2) 23_655 3_665 ? Si1 K1 Si1 107.6(5) 2_655 3_665 ? Si1 K1 Si1 107.6(5) . 3_665 ? O2 K2 O2 88.0(4) 2_655 3_665 ? O2 K2 O2 88.0(4) 2_655 . ? O2 K2 O2 88.0(4) 3_665 . ? O2 K2 O2 92.0(4) 2_655 33_546 ? O2 K2 O2 180.0 3_665 33_546 ? O2 K2 O2 92.0(4) . 33_546 ? O2 K2 O2 180.0(5) 2_655 32_556 ? O2 K2 O2 92.0(4) 3_665 32_556 ? O2 K2 O2 92.0(4) . 32_556 ? O2 K2 O2 88.0(4) 33_546 32_556 ? O2 K2 O2 92.0(4) 2_655 31_656 ? O2 K2 O2 92.0(4) 3_665 31_656 ? O2 K2 O2 180.0 . 31_656 ? O2 K2 O2 88.0(4) 33_546 31_656 ? O2 K2 O2 88.0(4) 32_556 31_656 ? O2 K2 K1 126.7(3) 2_655 31_656 ? O2 K2 K1 126.7(3) 3_665 31_656 ? O2 K2 K1 126.7(3) . 31_656 ? O2 K2 K1 53.3(3) 33_546 31_656 ? O2 K2 K1 53.3(3) 32_556 31_656 ? O2 K2 K1 53.3(3) 31_656 31_656 ? O2 K2 K1 53.3(3) 2_655 . ? O2 K2 K1 53.3(3) 3_665 . ? O2 K2 K1 53.3(3) . . ? O2 K2 K1 126.7(3) 33_546 . ? O2 K2 K1 126.7(3) 32_556 . ? O2 K2 K1 126.7(3) 31_656 . ? K1 K2 K1 180.0 31_656 . ? O2 K2 Si1 27.55(8) 2_655 22_665 ? O2 K2 Si1 111.3(3) 3_665 22_665 ? O2 K2 Si1 74.91(11) . 22_665 ? O2 K2 Si1 68.7(3) 33_546 22_665 ? O2 K2 Si1 152.45(8) 32_556 22_665 ? O2 K2 Si1 105.09(11) 31_656 22_665 ? K1 K2 Si1 115.97(4) 31_656 22_665 ? K1 K2 Si1 64.03(4) . 22_665 ? O2 K2 Si1 152.45(8) 2_655 16_546 ? O2 K2 Si1 68.7(3) 3_665 16_546 ? O2 K2 Si1 105.09(11) . 16_546 ? O2 K2 Si1 111.3(3) 33_546 16_546 ? O2 K2 Si1 27.55(8) 32_556 16_546 ? O2 K2 Si1 74.91(11) 31_656 16_546 ? K1 K2 Si1 64.03(4) 31_656 16_546 ? K1 K2 Si1 115.97(4) . 16_546 ? Si1 K2 Si1 180.0 22_665 16_546 ? O2 K2 Si1 105.09(11) 2_655 31_656 ? O2 K2 Si1 68.7(3) 3_665 31_656 ? O2 K2 Si1 152.45(8) . 31_656 ? O2 K2 Si1 111.3(3) 33_546 31_656 ? O2 K2 Si1 74.91(11) 32_556 31_656 ? O2 K2 Si1 27.55(8) 31_656 31_656 ? K1 K2 Si1 64.03(4) 31_656 31_656 ? K1 K2 Si1 115.97(4) . 31_656 ? Si1 K2 Si1 126.41(10) 22_665 31_656 ? Si1 K2 Si1 53.59(9) 16_546 31_656 ? O2 K2 Si1 74.91(11) 2_655 . ? O2 K2 Si1 111.3(3) 3_665 . ? O2 K2 Si1 27.55(8) . . ? O2 K2 Si1 68.7(3) 33_546 . ? O2 K2 Si1 105.09(11) 32_556 . ? O2 K2 Si1 152.45(8) 31_656 . ? K1 K2 Si1 115.97(4) 31_656 . ? K1 K2 Si1 64.03(4) . . ? Si1 K2 Si1 53.59(9) 22_665 . ? Si1 K2 Si1 126.41(9) 16_546 . ? Si1 K2 Si1 180.0 31_656 . ? O4 K3 O4 180.0 . 31_646 ? O4 K3 O3 90.001(1) . 21_547 ? O4 K3 O3 90.001(1) 31_646 21_547 ? O4 K3 O3 90.000(1) . 15_654 ? O4 K3 O3 89.998(1) 31_646 15_654 ? O3 K3 O3 180.0 21_547 15_654 ? O4 K3 K1 90.001(2) . 19_657 ? O4 K3 K1 90.001(3) 31_646 19_657 ? O3 K3 K1 40.6(4) 21_547 19_657 ? O3 K3 K1 139.4(4) 15_654 19_657 ? O4 K3 K1 90.000(3) . 13_544 ? O4 K3 K1 89.998(2) 31_646 13_544 ? O3 K3 K1 139.4(4) 21_547 13_544 ? O3 K3 K1 40.6(4) 15_654 13_544 ? K1 K3 K1 180.0(6) 19_657 13_544 ? O3 Si1 O1 108.5(6) . . ? O3 Si1 O4 112.0(5) . . ? O1 Si1 O4 108.4(5) . . ? O3 Si1 O2 105.5(7) . . ? O1 Si1 O2 112.8(7) . . ? O4 Si1 O2 109.7(6) . . ? O3 Si1 K1 62.6(5) . . ? O1 Si1 K1 117.5(5) . . ? O4 Si1 K1 133.1(6) . . ? O2 Si1 K1 43.8(5) . . ? O3 Si1 K2 75.6(5) . . ? O1 Si1 K2 161.3(4) . . ? O4 Si1 K2 85.9(4) . . ? O2 Si1 K2 49.5(5) . . ? K1 Si1 K2 47.2(5) . . ? Si1 O1 Si1 157.7(10) 5_557 . ? Si1 O2 Si1 141.6(9) . 23_655 ? Si1 O2 K1 108.3(5) . . ? Si1 O2 K1 108.3(5) 23_655 . ? Si1 O2 K2 103.0(5) . . ? Si1 O2 K2 103.0(5) 23_655 . ? K1 O2 K2 63.9(7) . . ? Si1 O3 Si1 149.1(9) . 22_665 ? Si1 O3 K1 88.4(5) . . ? Si1 O3 K1 88.4(5) 22_665 . ? Si1 O3 K3 105.4(4) . 8_545 ? Si1 O3 K3 105.4(4) 22_665 8_545 ? K1 O3 K3 92.4(7) . 8_545 ? Si1 O4 Si1 136.2(9) . 18_656 ? Si1 O4 K3 111.9(4) . . ? Si1 O4 K3 111.9(4) 18_656 . ? _refine_diff_density_max 2.609 _refine_diff_density_min -0.760 _refine_diff_density_rms 0.271 _shelxl_version_number 2012-9 _shelx_res_file ; TITL Chaba150 in R-3m CELL 0.71073 13.5468 13.5468 15.3057 90.000 90.000 120.000 ZERR 3.00 0.0019 0.0019 0.0031 0.000 0.000 0.000 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 O AL SI K UNIT 72 0 36 9 TEMP 23.000 REM OMIT 10 ACTA L.S. 10 BOND FMAP 2 PLAN 20 WGHT 0.100000 FVAR 0.16395 0.14277 K1 4 0.666667 0.333333 1.012030 0.04631 0.06743 K2 4 0.666667 0.333333 0.833333 0.02675 0.05477 K3 4 0.666667 -0.166667 0.833333 0.09555 21.00000 SI1 3 0.666226 0.102610 0.932716 11.00000 0.02967 0.02912 = 0.03154 0.00524 0.00021 0.01235 O1 1 0.638024 0.000000 1.000000 10.50000 0.08162 0.03365 = 0.04757 0.02043 0.01021 0.01682 O2 1 0.574061 0.148123 0.938997 10.50000 0.04603 0.07481 = 0.10093 -0.02435 -0.01217 0.03741 O3 1 0.788649 0.211351 0.958948 10.50000 0.03821 0.03821 = 0.07106 0.00409 -0.00409 -0.00582 O4 1 0.666667 0.057731 0.833333 10.50000 0.07306 0.06817 = 0.02743 -0.00246 -0.00493 0.03653 HKLF 4 REM Chaba150 in R-3m REM R1 = 0.1460 for 435 Fo > 4sig(Fo) and 0.2056 for all 782 data REM 39 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 2.609, deepest hole -0.760, 1-sigma level 0.271 Q1 1 0.5605 -0.1042 0.9347 11.00000 0.05 2.61 Q2 1 0.7696 0.0016 1.0666 11.00000 0.05 2.40 Q3 1 0.6667 0.3333 1.0480 10.16667 0.05 1.50 Q4 1 0.6667 0.3333 1.1513 10.16667 0.05 1.42 Q5 1 0.6667 0.3333 0.9685 10.16667 0.05 1.37 Q6 1 0.6461 -0.1769 0.7953 10.50000 0.05 1.25 Q7 1 0.6610 -0.0284 0.9946 11.00000 0.05 1.04 Q8 1 0.5477 0.0953 0.9614 10.50000 0.05 0.91 Q9 1 0.5340 -0.2330 0.7053 10.50000 0.05 0.83 Q10 1 0.3333 -0.3333 0.6916 10.16667 0.05 0.77 Q11 1 0.7904 0.2096 1.0325 10.50000 0.05 0.75 Q12 1 0.7218 -0.0022 0.8373 11.00000 0.05 0.75 Q13 1 0.5586 0.1172 1.0802 10.50000 0.05 0.69 Q14 1 0.9038 0.0962 0.9936 10.50000 0.05 0.68 Q15 1 0.8990 0.1010 0.9106 10.50000 0.05 0.68 Q16 1 0.8170 0.1830 1.0059 10.50000 0.05 0.67 Q17 1 0.7602 0.2398 0.9438 10.50000 0.05 0.65 Q18 1 0.8788 0.1212 0.9739 10.50000 0.05 0.65 Q19 1 0.9207 0.0793 0.8711 10.50000 0.05 0.63 Q20 1 0.7626 -0.0015 0.7995 11.00000 0.05 0.61 ; _shelx_res_checksum 32294 _shelx_hkl_file ; 0 0 -3 1515.60 25.30 0 0 -3 1883.30 36.90 0 0 -3 1451.20 37.30 0 0 -3 1804.90 41.30 0 0 3 1457.20 25.00 0 0 3 1838.30 40.60 0 0 3 1438.70 36.80 0 0 3 1911.60 42.20 0 0 -6 177.77 14.66 0 0 -6 148.53 21.13 0 0 -6 154.80 20.69 0 0 -6 168.07 19.71 0 0 -6 180.36 22.15 0 0 -6 132.45 19.59 0 0 6 173.85 15.24 0 0 6 168.69 21.01 0 0 6 153.59 20.66 0 0 -9 3216.50 61.00 0 0 -9 3153.00 82.10 0 0 -9 3521.60 99.10 0 0 -9 3086.70 74.60 0 0 -9 3217.80 96.50 0 0 -9 3381.70 90.00 0 0 -9 3192.10 97.10 0 0 -9 3647.60 103.70 0 0 9 2671.20 56.10 0 0 9 3343.20 99.70 0 0 9 3216.10 94.90 0 0 9 2830.10 73.20 0 0 9 2911.30 91.40 0 0 9 3653.40 101.50 0 0 -12 422.28 48.92 0 0 -12 376.02 41.78 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