#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 11/04/2016' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section C' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section C' _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ; ? # name ; ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_introduction ; ? ; _publ_section_experimental ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_exptl_solution ; ? ; _publ_section_discussion ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. # enable this reference if Diamond ver. 2 was used for visualization #Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR, Bonn, Germany. # enable this reference if Diamond ver. 3 was used for visualization #Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany. # enable this reference if SIR97 was used for solving of the structure #Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., #Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997). #SIR97. A Package for Crystal Structure Solution by Direct Methods #and Refinement, Bari, Rome, Italy. # use this reference if SIR2002 was used for solving of the structure #Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C., #Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103 # use this reference if SIR2011 was used for solving of the structure #Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, #G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R. #SIR2011: a new package for crystal structure determination and refinement, #J.Appl.Cryst. (2012) 45, 357-361 # enable this reference if bond valences were calculated #Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480. # enable this reference if Xshape wase used for crystal shape refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. # enable this reference if Flack coefficient was refined #Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'O7 Ti2 Yb2' _chemical_formula_weight 553.8 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_space_group_name_Hall '-F 4abvw;2abvw;3' _symmetry_Int_Tables_number 227 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+3/4,-y+1/4,z+1/2 3 -x+1/4,y+1/2,-z+3/4 4 x+1/2,-y+3/4,-z+1/4 5 z,x,y 6 z+1/2,-x+3/4,-y+1/4 7 -z+3/4,-x+1/4,y+1/2 8 -z+1/4,x+1/2,-y+3/4 9 y,z,x 10 -y+1/4,z+1/2,-x+3/4 11 y+1/2,-z+3/4,-x+1/4 12 -y+3/4,-z+1/4,x+1/2 13 y+3/4,x+1/4,-z+1/2 14 -y,-x,-z 15 y+1/4,-x+1/2,z+3/4 16 -y+1/2,x+3/4,z+1/4 17 x+3/4,z+1/4,-y+1/2 18 -x+1/2,z+3/4,y+1/4 19 -x,-z,-y 20 x+1/4,-z+1/2,y+3/4 21 z+3/4,y+1/4,-x+1/2 22 z+1/4,-y+1/2,x+3/4 23 -z+1/2,y+3/4,x+1/4 24 -z,-y,-x 25 -x,-y,-z 26 x+1/4,y+3/4,-z+1/2 27 x+3/4,-y+1/2,z+1/4 28 -x+1/2,y+1/4,z+3/4 29 -z,-x,-y 30 -z+1/2,x+1/4,y+3/4 31 z+1/4,x+3/4,-y+1/2 32 z+3/4,-x+1/2,y+1/4 33 -y,-z,-x 34 y+3/4,-z+1/2,x+1/4 35 -y+1/2,z+1/4,x+3/4 36 y+1/4,z+3/4,-x+1/2 37 -y+1/4,-x+3/4,z+1/2 38 y,x,z 39 -y+3/4,x+1/2,-z+1/4 40 y+1/2,-x+1/4,-z+3/4 41 -x+1/4,-z+3/4,y+1/2 42 x+1/2,-z+1/4,-y+3/4 43 x,z,y 44 -x+3/4,z+1/2,-y+1/4 45 -z+1/4,-y+3/4,x+1/2 46 -z+3/4,y+1/2,-x+1/4 47 z+1/2,-y+1/4,-x+3/4 48 z,y,x 49 x,y+1/2,z+1/2 50 -x+3/4,-y+3/4,z 51 -x+1/4,y,-z+1/4 52 x+1/2,-y+1/4,-z+3/4 53 z,x+1/2,y+1/2 54 z+1/2,-x+1/4,-y+3/4 55 -z+3/4,-x+3/4,y 56 -z+1/4,x,-y+1/4 57 y,z+1/2,x+1/2 58 -y+1/4,z,-x+1/4 59 y+1/2,-z+1/4,-x+3/4 60 -y+3/4,-z+3/4,x 61 y+3/4,x+3/4,-z 62 -y,-x+1/2,-z+1/2 63 y+1/4,-x,z+1/4 64 -y+1/2,x+1/4,z+3/4 65 x+3/4,z+3/4,-y 66 -x+1/2,z+1/4,y+3/4 67 -x,-z+1/2,-y+1/2 68 x+1/4,-z,y+1/4 69 z+3/4,y+3/4,-x 70 z+1/4,-y,x+1/4 71 -z+1/2,y+1/4,x+3/4 72 -z,-y+1/2,-x+1/2 73 -x,-y+1/2,-z+1/2 74 x+1/4,y+1/4,-z 75 x+3/4,-y,z+3/4 76 -x+1/2,y+3/4,z+1/4 77 -z,-x+1/2,-y+1/2 78 -z+1/2,x+3/4,y+1/4 79 z+1/4,x+1/4,-y 80 z+3/4,-x,y+3/4 81 -y,-z+1/2,-x+1/2 82 y+3/4,-z,x+3/4 83 -y+1/2,z+3/4,x+1/4 84 y+1/4,z+1/4,-x 85 -y+1/4,-x+1/4,z 86 y,x+1/2,z+1/2 87 -y+3/4,x,-z+3/4 88 y+1/2,-x+3/4,-z+1/4 89 -x+1/4,-z+1/4,y 90 x+1/2,-z+3/4,-y+1/4 91 x,z+1/2,y+1/2 92 -x+3/4,z,-y+3/4 93 -z+1/4,-y+1/4,x 94 -z+3/4,y,-x+3/4 95 z+1/2,-y+3/4,-x+1/4 96 z,y+1/2,x+1/2 97 x+1/2,y,z+1/2 98 -x+1/4,-y+1/4,z 99 -x+3/4,y+1/2,-z+1/4 100 x,-y+3/4,-z+3/4 101 z+1/2,x,y+1/2 102 z,-x+3/4,-y+3/4 103 -z+1/4,-x+1/4,y 104 -z+3/4,x+1/2,-y+1/4 105 y+1/2,z,x+1/2 106 -y+3/4,z+1/2,-x+1/4 107 y,-z+3/4,-x+3/4 108 -y+1/4,-z+1/4,x 109 y+1/4,x+1/4,-z 110 -y+1/2,-x,-z+1/2 111 y+3/4,-x+1/2,z+1/4 112 -y,x+3/4,z+3/4 113 x+1/4,z+1/4,-y 114 -x,z+3/4,y+3/4 115 -x+1/2,-z,-y+1/2 116 x+3/4,-z+1/2,y+1/4 117 z+1/4,y+1/4,-x 118 z+3/4,-y+1/2,x+1/4 119 -z,y+3/4,x+3/4 120 -z+1/2,-y,-x+1/2 121 -x+1/2,-y,-z+1/2 122 x+3/4,y+3/4,-z 123 x+1/4,-y+1/2,z+3/4 124 -x,y+1/4,z+1/4 125 -z+1/2,-x,-y+1/2 126 -z,x+1/4,y+1/4 127 z+3/4,x+3/4,-y 128 z+1/4,-x+1/2,y+3/4 129 -y+1/2,-z,-x+1/2 130 y+1/4,-z+1/2,x+3/4 131 -y,z+1/4,x+1/4 132 y+3/4,z+3/4,-x 133 -y+3/4,-x+3/4,z 134 y+1/2,x,z+1/2 135 -y+1/4,x+1/2,-z+3/4 136 y,-x+1/4,-z+1/4 137 -x+3/4,-z+3/4,y 138 x,-z+1/4,-y+1/4 139 x+1/2,z,y+1/2 140 -x+1/4,z+1/2,-y+3/4 141 -z+3/4,-y+3/4,x 142 -z+1/4,y+1/2,-x+3/4 143 z,-y+1/4,-x+1/4 144 z+1/2,y,x+1/2 145 x+1/2,y+1/2,z 146 -x+1/4,-y+3/4,z+1/2 147 -x+3/4,y,-z+3/4 148 x,-y+1/4,-z+1/4 149 z+1/2,x+1/2,y 150 z,-x+1/4,-y+1/4 151 -z+1/4,-x+3/4,y+1/2 152 -z+3/4,x,-y+3/4 153 y+1/2,z+1/2,x 154 -y+3/4,z,-x+3/4 155 y,-z+1/4,-x+1/4 156 -y+1/4,-z+3/4,x+1/2 157 y+1/4,x+3/4,-z+1/2 158 -y+1/2,-x+1/2,-z 159 y+3/4,-x,z+3/4 160 -y,x+1/4,z+1/4 161 x+1/4,z+3/4,-y+1/2 162 -x,z+1/4,y+1/4 163 -x+1/2,-z+1/2,-y 164 x+3/4,-z,y+3/4 165 z+1/4,y+3/4,-x+1/2 166 z+3/4,-y,x+3/4 167 -z,y+1/4,x+1/4 168 -z+1/2,-y+1/2,-x 169 -x+1/2,-y+1/2,-z 170 x+3/4,y+1/4,-z+1/2 171 x+1/4,-y,z+1/4 172 -x,y+3/4,z+3/4 173 -z+1/2,-x+1/2,-y 174 -z,x+3/4,y+3/4 175 z+3/4,x+1/4,-y+1/2 176 z+1/4,-x,y+1/4 177 -y+1/2,-z+1/2,-x 178 y+1/4,-z,x+1/4 179 -y,z+3/4,x+3/4 180 y+3/4,z+1/4,-x+1/2 181 -y+3/4,-x+1/4,z+1/2 182 y+1/2,x+1/2,z 183 -y+1/4,x,-z+1/4 184 y,-x+3/4,-z+3/4 185 -x+3/4,-z+1/4,y+1/2 186 x,-z+3/4,-y+3/4 187 x+1/2,z+1/2,y 188 -x+1/4,z,-y+1/4 189 -z+3/4,-y+1/4,x+1/2 190 -z+1/4,y,-x+1/4 191 z,-y+3/4,-x+3/4 192 z+1/2,y+1/2,x _cell_length_a 10.0271(2) _cell_length_b 10.0271(2) _cell_length_c 10.0271(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1008.15(3) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 8 _cell_measurement_reflns_used 15332 _cell_measurement_theta_min 4.07 _cell_measurement_theta_max 66.03 _cell_measurement_temperature 300.0(10) _cell_special_details ; ? ; _exptl_crystal_density_diffrn 7.2978 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1920 _exptl_absorpt_coefficient_mu 39.794 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type 'sphere' _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.002 _exptl_absorpt_correction_T_max 0.038 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 300 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0178 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 33646 _diffrn_reflns_theta_min 10 _diffrn_reflns_theta_max 66.25 _diffrn_reflns_theta_full 66.25 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.1884 _diffrn_reflns_av_unetI/netI 0.0046 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 416 _reflns_number_gt 392 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_gt 0.0485 _refine_ls_R_factor_all 0.0423 _refine_ls_wR_factor_ref 0.0487 _refine_ls_goodness_of_fit_ref 3.45 _refine_ls_goodness_of_fit_gt 3.54 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 416 _refine_ls_number_parameters 11 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0078 _refine_ls_shift/su_mean 0.0042 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef -120(30) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ti 0.2776 0.4457 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Yb -0.3850 5.5486 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param ? ? ? ? ? ? loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.5 0.5 0.5 Uani 0.00884(5) 16 1 d . . . Ti1 Ti 0 0 0 Uani 0.00665(9) 16 1 d . . . O1 O 0.375 0.375 0.375 Uani 0.0058(3) 8 1 d . . . O2 O 0.3308(2) 0.125 0.125 Uani 0.0075(2) 48 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Yb1 Yb 0.00884(9) 0.00884(9) 0.00884(9) -0.00263(2) -0.00263(2) -0.00263(2) Ti1 Ti 0.00664(15) 0.00664(15) 0.00664(15) -0.00035(8) -0.00035(8) -0.00035(8) O1 O 0.0058(5) 0.0058(5) 0.0058(5) 0 0 0 O2 O 0.0088(6) 0.0068(3) 0.0068(3) 0 0 0.0025(4) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 4 4 1399970. 1339960. 2429. o 4 4 4 664124. 765832. 2152. o 2 2 6 879970. 901604. 1380. o 2 6 6 588475. 671084. 1252. o 6 6 6 432845. 434704. 1951. o 7 7 7 36683. 33746. 624. o 0 0 8 824072. 780616. 2667. o 0 4 8 490355. 539387. 1108. o 4 4 8 518231. 503890. 1156. o 6 6 8 260. 438. 87. o 0 8 8 369845. 424559. 1562. o 2 8 8 1066. 1726. 104. o 4 8 8 321147. 330078. 1021. o 6 8 8 881. 1114. 98. o 8 8 8 195478. 163265. 1567. o 5 5 9 12930. 15749. 218. o 3 7 9 26266. 32050. 222. o 5 7 9 31404. 33557. 243. o 7 7 9 36592. 38428. 382. o 1 9 9 15003. 18760. 253. o 3 9 9 21016. 25729. 301. o 5 9 9 18031. 20280. 295. o 7 9 9 20837. 21510. 152. o 9 9 9 3266. 3248. 112. o 2 2 10 426631. 397083. 1043. o 4 4 10 52. 518. 95. o 0 6 10 9388. 11528. 201. o 2 6 10 326025. 346785. 731. o 4 6 10 448. 848. 68. o 6 6 10 250706. 228933. 893. o 2 8 10 98. 446. 62. o 4 8 10 277. 512. 68. o 6 8 10 1933. 2122. 56. o 8 8 10 523. 527. 44. o 0 10 10 1044. 1620. 122. o 2 10 10 200541. 209214. 588. o 4 10 10 8485. 9022. 108. o 6 10 10 165497. 159969. 419. o 8 10 10 42. 106. 46. < 10 10 10 109653. 105875. 557. o 1 1 11 36538. 38530. 328. o 1 3 11 38633. 41512. 252. o 3 3 11 13899. 15893. 226. o 1 5 11 28626. 33060. 227. o 3 5 11 27269. 30845. 231. o 5 5 11 36881. 41192. 382. o 1 7 11 14318. 16797. 178. o 3 7 11 24512. 27733. 229. o 5 7 11 22799. 23304. 230. o 7 7 11 3403. 3742. 73. o 1 9 11 24726. 28081. 164. o 3 9 11 24494. 26292. 135. o 5 9 11 16359. 17546. 102. o 7 9 11 13035. 13323. 87. o 9 9 11 15135. 15803. 137. o 1 11 11 11564. 12581. 114. o 3 11 11 4171. 4388. 77. o 5 11 11 11699. 11568. 120. o 7 11 11 5476. 5701. 89. o 9 11 11 10276. 11383. 112. o 11 11 11 893. 1371. 104. o 2 2 12 2566. 2944. 124. o 0 4 12 302792. 292772. 966. o 2 4 12 460. 830. 71. o 4 4 12 234940. 244730. 917. o 2 6 12 986. 1305. 77. o 4 6 12 392. 614. 70. o 6 6 12 116. 228. 48. o 0 8 12 195848. 207449. 571. o 2 8 12 1225. 1475. 46. o 4 8 12 167355. 167021. 312. o 6 8 12 1147. 1290. 41. o 8 8 12 150785. 142253. 389. o 2 10 12 3. 98. 31. o 4 10 12 233. 299. 35. o 6 10 12 113. 156. 37. o 8 10 12 861. 786. 41. o 10 10 12 2334. 2506. 71. o 0 12 12 114348. 115231. 486. o 2 12 12 1786. 1732. 62. o 4 12 12 116873. 107227. 347. o 6 12 12 1295. 1218. 62. o 8 12 12 67512. 68612. 281. o 10 12 12 1240. 1450. 70. o 12 12 12 67785. 63146. 608. o 1 1 13 19498. 17862. 253. o 1 3 13 30396. 30497. 231. o 3 3 13 14346. 14605. 237. o 1 5 13 14138. 15136. 178. o 3 5 13 14795. 16031. 122. o 5 5 13 12605. 13341. 120. o 1 7 13 14375. 15489. 100. o 3 7 13 30332. 31707. 135. o 5 7 13 18743. 19475. 104. o 7 7 13 8421. 8686. 102. o 1 9 13 7794. 8349. 75. o 3 9 13 13844. 13714. 93. o 5 9 13 3738. 3692. 56. o 7 9 13 7479. 7586. 66. o 9 9 13 2432. 2439. 73. o 1 11 13 15134. 15232. 95. o 3 11 13 9084. 8931. 75. o 5 11 13 11409. 11064. 81. o 7 11 13 15062. 14900. 96. o 9 11 13 9120. 9797. 79. o 11 11 13 5364. 6183. 104. o 1 13 13 5303. 5095. 81. o 3 13 13 2510. 2367. 68. o 5 13 13 1561. 1531. 66. o 7 13 13 9578. 8998. 104. o 9 13 13 793. 734. 56. o 11 13 13 3530. 3923. 95. o 13 13 13 44. 259. 108. < 0 2 14 1529. 1693. 93. o 2 2 14 200604. 179257. 556. o 4 4 14 76. 199. 46. o 0 6 14 267. 490. 48. o 2 6 14 161163. 161834. 312. o 4 6 14 3551. 3670. 50. o 6 6 14 134623. 129139. 360. o 2 8 14 27. 193. 33. o 4 8 14 78. 120. 33. o 6 8 14 193. 224. 35. o 8 8 14 524. 346. 54. o 0 10 14 8013. 7752. 106. o 2 10 14 110395. 103763. 238. o 4 10 14 67. 158. 37. o 6 10 14 90519. 86773. 208. o 8 10 14 3121. 2991. 52. o 10 10 14 65350. 71589. 275. o 2 12 14 259. 319. 37. o 4 12 14 250. 305. 37. o 6 12 14 703. 626. 41. o 8 12 14 465. 359. 42. o 10 12 14 265. 263. 42. o 12 12 14 849. 695. 64. o 0 14 14 85. 216. 83. < 2 14 14 64011. 60220. 266. o 4 14 14 4873. 4404. 81. o 6 14 14 55432. 55601. 233. o 8 14 14 513. 394. 56. o 10 14 14 40916. 47490. 256. o 12 14 14 1807. 1533. 71. o 14 14 14 25238. 24681. 397. o 1 1 15 13213. 11918. 120. o 1 3 15 12248. 11193. 85. o 3 3 15 13237. 12443. 125. o 1 5 15 20700. 19681. 112. o 3 5 15 11842. 11919. 87. o 5 5 15 8702. 8829. 108. o 1 7 15 9385. 9222. 77. o 3 7 15 3469. 3423. 50. o 5 7 15 9837. 9386. 77. o 7 7 15 4796. 4716. 77. o 1 9 15 9239. 8767. 77. o 3 9 15 11326. 10263. 79. o 5 9 15 15119. 14244. 93. o 7 9 15 8369. 8470. 71. o 9 9 15 6375. 6563. 91. o 1 11 15 4701. 4398. 60. o 3 11 15 3243. 3062. 50. o 5 11 15 4105. 3964. 54. o 7 11 15 770. 701. 42. o 9 11 15 6214. 6411. 66. o 11 11 15 175. 359. 58. o 1 13 15 8320. 7852. 71. o 3 13 15 8707. 7962. 71. o 5 13 15 5988. 5830. 62. o 7 13 15 4736. 4548. 58. o 9 13 15 5762. 6129. 64. o 11 13 15 4700. 5066. 68. o 13 13 15 4544. 4923. 93. o 1 15 15 1284. 1292. 60. o 3 15 15 1036. 971. 54. o 5 15 15 4529. 4564. 73. o 7 15 15 221. 243. 46. o 9 15 15 1997. 2323. 64. o 11 15 15 138. 355. 52. o 13 15 15 3178. 3892. 79. o 0 0 16 173558. 154026. 821. o 2 2 16 695. 674. 54. o 0 4 16 108144. 99421. 365. o 2 4 16 357. 500. 37. o 4 4 16 130208. 121274. 362. o 2 6 16 13. 141. 37. o 4 6 16 319. 483. 39. o 6 6 16 21. 56. 48. < 0 8 16 103833. 94715. 315. o 2 8 16 1137. 1066. 42. o 4 8 16 87554. 79140. 202. o 6 8 16 885. 852. 41. o 8 8 16 62706. 63695. 246. o 2 10 16 2. 79. 37. < 4 10 16 286. 342. 39. o 6 10 16 1084. 929. 39. o 8 10 16 759. 643. 39. o 10 10 16 36. 33. 54. < 0 12 16 60426. 57530. 239. o 2 12 16 1415. 1288. 41. o 4 12 16 56982. 55147. 169. o 6 12 16 1624. 1504. 44. o 8 12 16 52088. 54656. 169. o 10 12 16 1011. 1033. 41. o 12 12 16 26677. 30830. 191. o 2 14 16 58. 114. 37. o 4 14 16 127. 143. 35. o 6 14 16 44. 56. 33. < 8 14 16 632. 612. 35. o 10 14 16 1846. 1946. 46. o 12 14 16 896. 1020. 41. o 14 14 16 241. 336. 44. o 0 16 16 40367. 40920. 258. o 2 16 16 1660. 1595. 54. o 4 16 16 31688. 34043. 168. o 6 16 16 1127. 1091. 48. o 8 16 16 25705. 30886. 164. o 10 16 16 1399. 1527. 54. o 1 1 17 10305. 9033. 112. o 1 3 17 6065. 5264. 66. o 3 3 17 17812. 15582. 139. o 1 5 17 5266. 4689. 64. o 3 5 17 9564. 8371. 73. o 5 5 17 2889. 2749. 70. o 1 7 17 13101. 11638. 83. o 3 7 17 4467. 4155. 56. o 5 7 17 5211. 4962. 60. o 7 7 17 14516. 13783. 125. o 1 9 17 3870. 3597. 54. o 3 9 17 2573. 2568. 48. o 5 9 17 1704. 1639. 42. o 7 9 17 7269. 6965. 62. o 9 9 17 563. 523. 52. o 1 11 17 5483. 5124. 60. o 3 11 17 10398. 10038. 75. o 5 11 17 6432. 6251. 62. o 7 11 17 3268. 3253. 52. o 9 11 17 3517. 3583. 50. o 11 11 17 6479. 6801. 95. o 1 13 17 588. 639. 37. o 3 13 17 4890. 4604. 56. o 5 13 17 872. 923. 37. o 7 13 17 1213. 1282. 37. o 9 13 17 38. 104. 33. o 11 13 17 4312. 4647. 56. o 13 13 17 100. 131. 42. o 1 15 17 4751. 4716. 54. o 3 15 17 3445. 3325. 44. o 5 15 17 4526. 4670. 48. o 7 15 17 5455. 6191. 56. o 9 15 17 3478. 3989. 52. o 11 15 17 2464. 2881. 46. o 1 17 17 1398. 1464. 46. o 3 17 17 255. 317. 39. o 5 17 17 41. 87. 37. < 7 17 17 3344. 3638. 64. o 9 17 17 74. 83. 56. < 0 2 18 9. 212. 60. o 2 4 18 50. 120. 41. < 4 4 18 9. 41. 54. < 0 6 18 1948. 1746. 66. o 2 6 18 75796. 65574. 187. o 4 6 18 177. 193. 37. o 6 6 18 62534. 58236. 250. o 2 8 18 541. 597. 41. o 4 8 18 126. 108. 37. < 6 8 18 390. 369. 35. o 8 8 18 150. 56. 46. < 0 10 18 102. 182. 52. o 2 10 18 53528. 50805. 158. o 4 10 18 2815. 2732. 46. o 6 10 18 47058. 47032. 146. o 8 10 18 626. 531. 35. o 10 10 18 34242. 36373. 172. o 2 12 18 102. 207. 33. o 4 12 18 69. 122. 31. o 6 12 18 628. 583. 33. o 8 12 18 437. 365. 33. o 10 12 18 932. 925. 35. o 12 12 18 536. 519. 42. o 0 14 18 3342. 3253. 68. o 2 14 18 34253. 34048. 125. o 4 14 18 550. 460. 33. o 6 14 18 29187. 33304. 112. o 8 14 18 1458. 1574. 35. o 12 14 18 971. 1076. 46. o 2 16 18 171. 218. 27. o 4 16 18 165. 154. 27. o 6 16 18 321. 284. 27. o 8 16 18 320. 307. 29. o 0 18 18 747. 645. 52. o 2 18 18 18861. 21728. 131. o 4 18 18 1530. 1610. 60. o 1 1 19 7479. 6260. 93. o 1 3 19 5296. 4683. 60. o 3 3 19 2175. 1883. 64. o 1 5 19 4465. 3900. 58. o 3 5 19 6151. 5338. 60. o 5 5 19 9823. 8529. 102. o 1 7 19 2618. 2373. 44. o 3 7 19 3256. 3004. 52. o 5 7 19 3685. 3288. 50. o 7 7 19 335. 305. 46. o 1 9 19 7171. 6658. 62. o 3 9 19 4823. 4641. 54. o 5 9 19 3695. 3722. 48. o 7 9 19 3820. 3468. 46. o 9 9 19 5565. 5239. 73. o 1 11 19 1586. 1587. 39. o 3 11 19 579. 575. 33. o 5 11 19 3141. 3058. 46. o 7 11 19 423. 419. 31. o 9 11 19 2223. 2066. 41. o 11 11 19 48. -23. 42. < 1 13 19 3993. 3844. 50. o 3 13 19 3319. 3263. 44. o 5 13 19 4563. 4662. 48. o 7 13 19 4093. 4137. 44. o 9 13 19 3382. 3522. 44. o 11 13 19 2279. 2512. 44. o 1 15 19 1151. 1162. 29. o 3 15 19 297. 313. 25. o 5 15 19 685. 672. 29. o 7 15 19 50. 66. 25. < 9 15 19 2491. 2506. 75. o 1 17 19 2720. 2863. 39. o 3 17 19 3429. 3394. 46. o 0 0 20 42663. 35989. 343. o 2 2 20 30. 112. 52. < 2 4 20 245. 330. 37. o 4 4 20 41354. 35888. 191. o 2 6 20 5. 15. 33. < 4 6 20 223. 253. 35. o 6 6 20 569. 415. 46. o 0 8 20 37209. 35284. 172. o 2 8 20 712. 608. 35. o 4 8 20 45947. 44502. 137. o 6 8 20 733. 676. 33. o 8 8 20 33091. 33235. 166. o 2 10 20 296. 224. 29. o 4 10 20 149. 151. 29. o 6 10 20 108. 64. 31. < 8 10 20 598. 554. 31. o 10 10 20 1903. 1747. 52. o 0 12 20 35011. 35454. 160. o 2 12 20 1220. 1095. 31. o 4 12 20 26337. 27316. 102. o 6 12 20 889. 817. 27. o 8 12 20 22426. 24177. 93. o 10 12 20 983. 958. 35. o 2 14 20 18. 41. 27. < 4 14 20 192. 195. 25. o 6 14 20 884. 799. 29. o 8 14 20 372. 353. 37. o 0 16 20 14732. 17179. 118. o 2 16 20 1081. 1014. 31. o 1 1 21 2689. 2618. 62. o 1 3 21 5162. 4573. 50. o 3 3 21 2289. 2176. 60. o 1 5 21 1849. 1711. 37. o 3 5 21 2233. 2000. 42. o 5 5 21 1641. 1452. 52. o 1 7 21 2690. 2435. 41. o 3 7 21 6812. 6326. 56. o 5 7 21 3704. 3477. 44. o 7 7 21 1896. 1944. 50. o 1 9 21 981. 929. 29. o 3 9 21 2517. 2437. 37. o 5 9 21 310. 338. 27. o 7 9 21 1524. 1514. 33. o 9 9 21 173. 210. 35. o 1 11 21 3685. 3734. 39. o 3 11 21 2341. 2280. 37. o 5 11 21 2956. 2753. 37. o 7 11 21 4768. 4792. 44. o 9 11 21 2382. 2516. 41. o 1 13 21 868. 846. 25. o 3 13 21 371. 380. 25. o 5 13 21 98. 106. 23. o 7 13 21 2410. 2601. 50. o 1 15 21 2745. 3222. 85. o 2 2 22 38048. 33189. 170. o 2 4 22 194. 243. 27. o 4 4 22 26. -8. 37. < 0 6 22 133. 193. 39. o 2 6 22 32316. 30061. 106. o 4 6 22 477. 467. 27. o 6 6 22 29142. 30234. 135. o 2 8 22 105. 160. 23. o 4 8 22 20. -14. 23. < 6 8 22 611. 633. 27. o 8 8 22 189. 112. 31. o 0 10 22 1813. 1796. 41. o 2 10 22 24941. 26775. 87. o 4 10 22 342. 282. 21. o 6 10 22 20955. 21844. 83. o 8 10 22 701. 684. 29. o 2 12 22 506. 508. 23. o 4 12 22 95. 77. 21. o 6 12 22 75. 91. 29. o 1 1 23 2415. 3462. 108. o 3 7 23 163. 338. 31. o 7 7 23 823. 1236. 58. o 7 9 23 2189. 2327. 50. o 1 11 23 466. 790. 50. o 0 0 24 35196. 44518. 731. o 2 2 24 18. 100. 50. < 2 4 24 139. 307. 35. o 2 6 24 46. 75. 29. < 4 6 24 124. 251. 25. o 6 6 24 38. 81. 35. < 2 8 24 470. 811. 41. o 1 1 25 956. 1149. 41. o 1 3 25 1260. 1431. 31. o 3 3 25 2448. 2979. 79. o 1 5 25 1009. 1330. 42. o 3 5 25 1031. 1402. 46. o loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status ? ? ? ? ? ? ? ? ?