# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_coden_ASTM ? _journal_coeditor_code ? _journal_coeditor_name ? _journal_coeditor_notes ; ? ; #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_accepted ? _journal_date_from_coeditor ? _journal_date_printers_final ? _journal_date_printers_first ? _journal_date_proofs_in ? _journal_date_proofs_out ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_volume ? _journal_year ? loop_ _publ_author_name _publ_author_footnote _publ_author_address K.Fujii ; ? ; ; ? ; H.Uekusa '' '' M.Fukano '' '' H.Koshima '' '' _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email uekusa@cms.titech.ac.jp _publ_contact_author_fax ? _publ_contact_author_phone ? #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Uekusa, Hidehiro' # Name of author for correspondence _publ_contact_letter ; ? ; _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO _publ_requested_coeditor_name ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; data_IPBP_IRR_publ _database_code_depnum_ccdc_archive 'CCDC 787565' #TrackingRef '- IPBP_IRR-REVISED.cif' _pd_block_id 2009-09-22T16:59|IPBP_IRR|| _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2009-09-22T16:59 _audit_update_record ; 2009-09-22T16:59 Initial CIF as created by GSAS2CIF ; _publ_section_title_footnote ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 256 _refine_ls_goodness_of_fit_all 4.53 _refine_ls_number_restraints 232 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common 'from C:/data/powder/koshima_ipbp/irr/rietveld/ipbp_irr_rrr.cif' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 20 _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/data/powder/koshima_ipbp/irr/rietveld/ipbp_irr_rrr.cif' _cell_length_a 20.0585(4) _cell_length_b 9.71812(17) _cell_length_c 13.84077(26) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2697.99(13) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x+1/2,-y+1/2,-z 3 -x,+y+1/2,-z+1/2 4 -x+1/2,-y,+z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity C C1 1.08814(26) 0.4376(6) -0.1743(5) 1.0 Uiso 0.0917(26) 4 C C2 1.12186(29) 0.3768(7) -0.2511(6) 1.0 Uiso 0.0917(26) 4 C C3 1.16470(27) 0.2665(6) -0.2348(5) 1.0 Uiso 0.0917(26) 4 C C4 1.17429(25) 0.2159(6) -0.1418(6) 1.0 Uiso 0.0917(26) 4 C C5 1.14068(23) 0.2769(5) -0.0650(5) 1.0 Uiso 0.0917(26) 4 C C6 1.09800(23) 0.3866(5) -0.0819(5) 1.0 Uiso 0.0917(26) 4 C C7 1.04161(27) 0.5590(7) -0.1923(7) 1.0 Uiso 0.0917(26) 4 C C8 1.0822(6) 0.6897(9) -0.2029(13) 1.0 Uiso 0.0917(26) 4 C C9 0.9962(7) 0.5429(14) -0.2793(11) 1.0 Uiso 0.0917(26) 4 C C10 1.19942(32) 0.2058(8) -0.3225(5) 1.0 Uiso 0.0917(26) 4 C C11 1.2738(4) 0.2353(16) -0.3229(9) 1.0 Uiso 0.0917(26) 4 C C12 1.1850(7) 0.0531(8) -0.3314(12) 1.0 Uiso 0.0917(26) 4 C C13 1.12796(20) 0.2783(4) 0.0432(5) 1.0 Uiso 0.0917(26) 4 C C14 1.1890(4) 0.3169(12) 0.1052(9) 1.0 Uiso 0.0917(26) 4 C C15 1.0957(6) 0.1457(8) 0.0827(9) 1.0 Uiso 0.0917(26) 4 C C16 1.07741(19) 0.40731(31) 0.0225(5) 1.0 Uiso 0.0917(26) 4 C C17 1.00427(26) 0.3693(4) 0.0482(5) 1.0 Uiso 0.0917(26) 4 C C18 0.9665(5) 0.3234(5) -0.0293(6) 1.0 Uiso 0.0917(26) 4 C C19 0.9003(5) 0.2847(4) -0.0165(7) 1.0 Uiso 0.0917(26) 4 C C20 0.87132(34) 0.2913(4) 0.0743(9) 1.0 Uiso 0.0917(26) 4 C C21 0.90874(31) 0.3368(4) 0.1523(7) 1.0 Uiso 0.0917(26) 4 C C22 0.97478(25) 0.3754(4) 0.1392(4) 1.0 Uiso 0.0917(26) 4 C C23 1.01402(24) 0.4242(5) 0.2247(4) 1.0 Uiso 0.0917(26) 4 C C24 1.05036(31) 0.3741(9) 0.39100(26) 1.0 Uiso 0.0917(26) 4 C C25 1.0123(6) 0.3139(14) 0.4758(7) 1.0 Uiso 0.0917(26) 4 C C26 1.12200(31) 0.3236(8) 0.38895(21) 1.0 Uiso 0.0917(26) 4 C C27 1.1738(5) 0.4181(8) 0.39473(21) 1.0 Uiso 0.0917(26) 4 C C28 1.2395(4) 0.3732(12) 0.39298(22) 1.0 Uiso 0.0917(26) 4 C C29 1.2528(4) 0.2336(13) 0.38554(22) 1.0 Uiso 0.0917(26) 4 C C30 1.2007(5) 0.1394(9) 0.37979(21) 1.0 Uiso 0.0917(26) 4 C C31 1.1350(5) 0.1836(8) 0.38149(21) 1.0 Uiso 0.0917(26) 4 O O32 1.0980(5) 0.5388(7) 0.0595(8) 1.0 Uiso 0.0917(26) 4 O O33 1.04389(34) 0.5348(7) 0.2240(8) 1.0 Uiso 0.0917(26) 4 N N34 1.0140(6) 0.3409(9) 0.3017(5) 1.0 Uiso 0.0917(26) 4 H H35 1.0132(6) 0.5695(15) -0.1351(10) 1.0 Uiso 0.183(4) 4 H H36 1.090(15) 0.708(19) -0.2702(20) 1.0 Uiso 0.183(4) 4 H H37 1.058(8) 0.765(6) -0.175(22) 1.0 Uiso 0.183(4) 4 H H38 1.124(7) 0.679(13) -0.170(22) 1.0 Uiso 0.183(4) 4 H H39 0.961(8) 0.609(21) -0.276(11) 1.0 Uiso 0.183(4) 4 H H40 1.0214(35) 0.557(30) -0.3374(12) 1.0 Uiso 0.183(4) 4 H H41 0.978(12) 0.452(10) -0.280(12) 1.0 Uiso 0.183(4) 4 H H42 1.1158(4) 0.4099(10) -0.3135(6) 1.0 Uiso 0.183(4) 4 H H43 1.1805(7) 0.2506(15) -0.3798(7) 1.0 Uiso 0.183(4) 4 H H44 1.2975(14) 0.157(14) -0.299(25) 1.0 Uiso 0.183(4) 4 H H45 1.2880(34) 0.25(4) -0.388(4) 1.0 Uiso 0.183(4) 4 H H46 1.2829(24) 0.313(24) -0.282(21) 1.0 Uiso 0.183(4) 4 H H47 1.221(8) 0.0018(15) -0.303(20) 1.0 Uiso 0.183(4) 4 H H48 1.144(8) 0.032(6) -0.298(19) 1.0 Uiso 0.183(4) 4 H H49 1.181(15) 0.029(6) -0.3984(18) 1.0 Uiso 0.183(4) 4 H H50 1.20293(28) 0.1422(6) -0.1311(9) 1.0 Uiso 0.183(4) 4 H H51 1.176(4) 0.320(32) 0.1720(24) 1.0 Uiso 0.183(4) 4 H H52 1.223(6) 0.249(18) 0.096(18) 1.0 Uiso 0.183(4) 4 H H53 1.205(10) 0.405(15) 0.086(15) 1.0 Uiso 0.183(4) 4 H H54 1.099(15) 0.074(10) 0.036(10) 1.0 Uiso 0.183(4) 4 H H55 1.118(11) 0.118(20) 0.141(14) 1.0 Uiso 0.183(4) 4 H H56 1.049(4) 0.162(10) 0.096(24) 1.0 Uiso 0.183(4) 4 H H57 1.0900(16) 0.5422(26) 0.1271(12) 1.0 Uiso 0.183(4) 4 H H58 0.9857(8) 0.3184(7) -0.0904(6) 1.0 Uiso 0.183(4) 4 H H59 0.8754(7) 0.2542(5) -0.0690(9) 1.0 Uiso 0.183(4) 4 H H60 0.8270(4) 0.2657(5) 0.0828(12) 1.0 Uiso 0.183(4) 4 H H61 0.8896(5) 0.3418(6) 0.2134(8) 1.0 Uiso 0.183(4) 4 H H62 0.99354(32) 0.2680(7) 0.2986(7) 1.0 Uiso 0.183(4) 4 H H63 1.0510(6) 0.4744(9) 0.3982(8) 1.0 Uiso 0.183(4) 4 H H64 1.008(14) 0.216(5) 0.468(12) 1.0 Uiso 0.183(4) 4 H H65 1.036(8) 0.333(29) 0.5346(24) 1.0 Uiso 0.183(4) 4 H H66 0.969(6) 0.354(25) 0.479(14) 1.0 Uiso 0.183(4) 4 H H67 1.1645(8) 0.5115(8) 0.39974(25) 1.0 Uiso 0.183(4) 4 H H68 1.2743(6) 0.4362(17) 0.39681(26) 1.0 Uiso 0.183(4) 4 H H69 1.2967(5) 0.2031(19) 0.38432(27) 1.0 Uiso 0.183(4) 4 H H70 1.2100(8) 0.0459(10) 0.37477(26) 1.0 Uiso 0.183(4) 4 H H71 1.1003(6) 0.1205(12) 0.37767(25) 1.0 Uiso 0.183(4) 4 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'C31 H37 N O2' _chemical_formula_weight 455.64 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.391(4) . 1_555 N C1 C6 1.3862(35) . 1_555 N C1 C7 1.524(4) . 1_555 N C2 C1 1.391(4) . 1_555 N C2 C3 1.392(4) . 1_555 N C3 C2 1.392(4) . 1_555 N C3 C4 1.392(4) . 1_555 N C3 C10 1.519(4) . 1_555 N C4 C3 1.392(4) . 1_555 N C4 C5 1.3906(35) . 1_555 N C5 C4 1.3906(35) . 1_555 N C5 C6 1.3872(34) . 1_555 N C5 C13 1.5196(35) . 1_555 N C6 C1 1.3862(35) . 1_555 N C6 C5 1.3872(34) . 1_555 N C6 C16 1.5156(34) . 1_555 N C7 C1 1.524(4) . 1_555 N C7 C8 1.517(4) . 1_555 N C7 C9 1.519(4) . 1_555 N C8 C7 1.517(4) . 1_555 N C9 C7 1.519(4) . 1_555 N C10 C3 1.519(4) . 1_555 N C10 C11 1.519(4) . 1_555 N C10 C12 1.517(4) . 1_555 N C11 C10 1.519(4) . 1_555 N C12 C10 1.517(4) . 1_555 N C13 C5 1.5196(35) . 1_555 N C13 C14 1.542(4) . 1_555 N C13 C15 1.543(4) . 1_555 N C13 C16 1.6375(34) . 1_555 N C14 C13 1.542(4) . 1_555 N C15 C13 1.543(4) . 1_555 N C16 C6 1.5156(34) . 1_555 N C16 C13 1.6375(34) . 1_555 N C16 C17 1.5544(34) . 1_555 N C16 O32 1.437(4) . 1_555 N C17 C16 1.5544(34) . 1_555 N C17 C18 1.387(7) . 1_555 N C17 C22 1.392(4) . 1_555 N C18 C17 1.387(7) . 1_555 N C18 C19 1.391(4) . 1_555 N C19 C18 1.391(4) . 1_555 N C19 C20 1.387(4) . 1_555 N C20 C19 1.387(4) . 1_555 N C20 C21 1.387(4) . 1_555 N C21 C20 1.387(4) . 1_555 N C21 C22 1.389(4) . 1_555 N C22 C17 1.392(4) . 1_555 N C22 C21 1.389(4) . 1_555 N C22 C23 1.4985(35) . 1_555 N C23 C22 1.4985(35) . 1_555 N C23 O33 1.231(4) . 1_555 N C23 N34 1.3387(35) . 1_555 N C24 C25 1.518(4) . 1_555 N C24 C26 1.5186(34) . 1_555 N C24 N34 1.4704(35) . 1_555 N C25 C24 1.518(4) . 1_555 N C26 C24 1.5186(34) . 1_555 N C26 C27 1.389(4) . 1_555 N C26 C31 1.389(4) . 1_555 N C27 C26 1.389(4) . 1_555 N C27 C28 1.387(4) . 1_555 N C28 C27 1.387(4) . 1_555 N C28 C29 1.386(4) . 1_555 N C29 C28 1.386(4) . 1_555 N C29 C30 1.392(4) . 1_555 N C30 C29 1.392(4) . 1_555 N C30 C31 1.387(4) . 1_555 N C31 C26 1.389(4) . 1_555 N C31 C30 1.387(4) . 1_555 N O32 C16 1.437(4) . 1_555 N O33 C23 1.231(4) . 1_555 N N34 C23 1.3387(35) . 1_555 N N34 C24 1.4704(35) . 1_555 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 118.91(34) 1_555 . 1_555 N C2 C1 C7 120.1(4) 1_555 . 1_555 N C6 C1 C7 120.9(4) 1_555 . 1_555 N C1 C2 C3 120.2(4) 1_555 . 1_555 N C2 C3 C4 120.47(34) 1_555 . 1_555 N C2 C3 C10 116.9(4) 1_555 . 1_555 N C4 C3 C10 122.6(4) 1_555 . 1_555 N C3 C4 C5 119.27(35) 1_555 . 1_555 N C4 C5 C6 119.9(4) 1_555 . 1_555 N C4 C5 C13 146.9(4) 1_555 . 1_555 N C6 C5 C13 93.16(29) 1_555 . 1_555 N C1 C6 C5 121.21(33) 1_555 . 1_555 N C1 C6 C16 142.5(4) 1_555 . 1_555 N C5 C6 C16 96.31(29) 1_555 . 1_555 N C1 C7 C8 109.6(5) 1_555 . 1_555 N C1 C7 C9 114.6(5) 1_555 . 1_555 N C8 C7 C9 109.3(7) 1_555 . 1_555 N C3 C10 C11 112.3(5) 1_555 . 1_555 N C3 C10 C12 110.9(5) 1_555 . 1_555 N C11 C10 C12 111.8(7) 1_555 . 1_555 N C5 C13 C14 114.7(5) 1_555 . 1_555 N C5 C13 C15 114.4(5) 1_555 . 1_555 N C5 C13 C16 86.46(27) 1_555 . 1_555 N C14 C13 C15 109.8(5) 1_555 . 1_555 N C14 C13 C16 113.8(4) 1_555 . 1_555 N C15 C13 C16 116.2(4) 1_555 . 1_555 N C6 C16 C13 84.07(26) 1_555 . 1_555 N C6 C16 C17 116.4(4) 1_555 . 1_555 N C6 C16 O32 112.3(4) 1_555 . 1_555 N C13 C16 C17 111.25(24) 1_555 . 1_555 N C13 C16 O32 116.1(4) 1_555 . 1_555 N C17 C16 O32 113.6(4) 1_555 . 1_555 N C16 C17 C18 114.5(6) 1_555 . 1_555 N C16 C17 C22 126.7(5) 1_555 . 1_555 N C18 C17 C22 118.8(4) 1_555 . 1_555 N C17 C18 C19 120.6(4) 1_555 . 1_555 N C18 C19 C20 120.2(4) 1_555 . 1_555 N C19 C20 C21 119.6(4) 1_555 . 1_555 N C20 C21 C22 120.0(4) 1_555 . 1_555 N C17 C22 C21 120.8(4) 1_555 . 1_555 N C17 C22 C23 120.3(4) 1_555 . 1_555 N C21 C22 C23 118.9(4) 1_555 . 1_555 N C22 C23 O33 121.7(4) 1_555 . 1_555 N C22 C23 N34 116.0(4) 1_555 . 1_555 N O33 C23 N34 122.3(5) 1_555 . 1_555 N C25 C24 C26 111.5(5) 1_555 . 1_555 N C25 C24 N34 108.4(5) 1_555 . 1_555 N C26 C24 N34 112.5(5) 1_555 . 1_555 N C24 C26 C27 119.6(5) 1_555 . 1_555 N C24 C26 C31 119.7(5) 1_555 . 1_555 N C27 C26 C31 120.7(4) 1_555 . 1_555 N C26 C27 C28 120.1(4) 1_555 . 1_555 N C27 C28 C29 119.5(4) 1_555 . 1_555 N C28 C29 C30 120.2(4) 1_555 . 1_555 N C29 C30 C31 120.6(4) 1_555 . 1_555 N C26 C31 C30 118.9(4) 1_555 . 1_555 N C23 N34 C24 122.5(4) 1_555 . 1_555 N # Powder diffraction data for histogram 1 #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 20 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 124.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C O 8.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C H 148.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.9 _diffrn_radiation_wavelength 1.19751 _diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.0340 _pd_proc_ls_prof_wR_factor 0.0521 _pd_proc_ls_prof_wR_expected 0.0118 _refine_ls_R_Fsqd_factor 0.09570 _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 5733.07 2: 5760.93 3: 6262.12 4: 6565.93 5: 7014.35 6: 7699.96 7: 8950.51 8: 11643.2 9: 12842.2 10: 12149.1 11: 9841.12 12: 8585.39 13: 7532.10 14: 6394.23 15: 5805.15 16: 5366.44 17: 4881.97 18: 4683.76 19: 4530.18 20: 4622.30 21: 4521.25 22: 4347.82 23: 4060.43 24: 3888.63 25: 3742.71 26: 3659.63 27: 3623.13 28: 3642.56 29: 3674.92 30: 3764.46 31: 3756.87 32: 3740.91 33: 3725.59 34: 3696.65 35: 3631.35 36: 3629.09 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.95305 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.93042, Max= 1.15517 ; _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 56.391 #2(GV) = -2.830 #3(GW) = 0.577 #4(LX) = 0.973 #5(LY) = 9.989 #6(trns) = 26.073 #7(asym) = 0.4401 #8(shft) = -0.1899 #9(GP) = 0.000 #10(stec)= 0.84 #11(ptec)= 0.32 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_info_datetime 2009-09-22T16:59:15 _pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- _pd_meas_2theta_range_min 5.0 _pd_meas_2theta_range_max 55.0 _pd_meas_2theta_range_inc 0.01 _pd_proc_2theta_range_min 4.997 _pd_proc_2theta_range_max 54.997 _pd_proc_2theta_range_inc 0.01 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 5855.0 0.0001708 5733.06982 5733.06689 5691.0 0.0001757 5733.26465 5733.26221 5598.0 0.0001786 5733.45996 5733.45703 5698.0 0.0001755 5733.65479 5733.65234 5707.0 0.0001752 5733.85010 5733.84717 5713.0 0.0001750 5734.04492 5734.04248 5587.0 0.0001790 5734.24023 5734.23730 5766.0 0.0001734 5734.43506 5734.43262 5621.0 0.0001779 5734.63037 5734.62744 5546.0 0.0001803 5734.82520 5734.82275 5642.0 0.0001772 5735.02051 5735.01758 5677.0 0.0001761 5735.21533 5735.21289 5681.0 0.0001760 5735.41064 5735.40820 5672.0 0.0001763 5735.60547 5735.60303 5666.0 0.0001765 5735.80078 5735.79834 5710.0 0.0001751 5735.99561 5735.99316 5579.0 0.0001792 5736.19092 5736.18848 5675.0 0.0001762 5736.38574 5736.38330 5647.0 0.0001771 5736.58105 5736.57861 5658.0 0.0001767 5736.77588 5736.77344 5649.0 0.0001770 5736.97119 5736.96875 5568.0 0.0001796 5737.16602 5737.16406 5561.0 0.0001798 5737.36133 5737.35889 5637.0 0.0001774 5737.55615 5737.55420 5698.0 0.0001755 5737.75146 5737.74902 5584.0 0.0001791 5737.94629 5737.94434 5660.0 0.0001767 5738.14160 5738.13916 5666.0 0.0001765 5738.33643 5738.33447 5717.0 0.0001749 5738.53174 5738.52930 5604.0 0.0001784 5738.72656 5738.72461 5756.0 0.0001737 5738.92188 5738.91943 5618.0 0.0001780 5739.11670 5739.11475 5766.0 0.0001734 5739.31201 5739.31006 5686.0 0.0001759 5739.50684 5739.50488 5659.0 0.0001767 5739.70215 5739.70020 5673.0 0.0001763 5739.89697 5739.89502 5733.0 0.0001744 5740.09180 5740.09033 5697.0 0.0001755 5740.28711 5740.28516 5664.0 0.0001766 5740.48193 5740.48047 5758.0 0.0001737 5740.67725 5740.67529 5776.0 0.0001731 5740.87207 5740.87061 5746.0 0.0001740 5741.06738 5741.06543 5881.0 0.0001700 5741.26221 5741.26074 5712.0 0.0001751 5741.45752 5741.45605 5761.0 0.0001736 5741.65234 5741.65088 5706.0 0.0001753 5741.84766 5741.84619 5778.0 0.0001731 5742.04248 5742.04102 5707.0 0.0001752 5742.23779 5742.23633 5683.0 0.0001760 5742.43262 5742.43115 5583.0 0.0001791 5742.62793 5742.62646 5741.0 0.0001742 5742.82275 5742.82129 5711.0 0.0001751 5743.01807 5743.01660 5744.0 0.0001741 5743.21289 5743.21191 5835.0 0.0001714 5743.40820 5743.40674 5914.0 0.0001691 5743.60303 5743.60205 5694.0 0.0001756 5743.79834 5743.79688 5726.0 0.0001746 5743.99316 5743.99219 5705.0 0.0001753 5744.18848 5744.18701 5632.0 0.0001776 5744.38330 5744.38232 5779.0 0.0001730 5744.57861 5744.57715 5782.0 0.0001730 5744.77344 5744.77246 5746.0 0.0001740 5744.96875 5785.25000 5804.0 0.0001723 5745.16357 5787.66113 5799.0 0.0001724 5745.35889 5790.26025 5773.0 0.0001732 5745.55371 5793.06885 5829.0 0.0001716 5745.74902 5796.11328 5922.0 0.0001689 5745.94385 5799.42139 5904.0 0.0001694 5746.13916 5803.02832 5957.0 0.0001679 5746.33398 5806.97217 5950.0 0.0001681 5746.52930 5811.30029 5907.0 0.0001693 5746.72412 5816.06592 5931.0 0.0001686 5746.91943 5821.33398 5915.0 0.0001691 5747.11426 5827.18115 5851.0 0.0001709 5747.30908 5833.69727 5923.0 0.0001688 5747.50439 5840.99512 5941.0 0.0001683 5747.69922 5849.20703 5952.0 0.0001680 5747.89453 5858.49902 6013.0 0.0001663 5748.08936 5869.07373 6129.0 0.0001632 5748.28467 5881.18506 6021.0 0.0001661 5748.47949 5895.15234 6103.0 0.0001639 5748.67480 5911.38477 5973.0 0.0001674 5748.86963 5930.40820 6046.0 0.0001654 5749.06494 5952.91406 6197.0 0.0001614 5749.25977 5979.82080 6230.0 0.0001605 5749.45508 6012.37305 6366.0 0.0001571 5749.64990 6052.29346 6364.0 0.0001571 5749.84521 6102.01953 6389.0 0.0001565 5750.04004 6165.09717 6363.0 0.0001572 5750.23535 6246.85107 6522.0 0.0001533 5750.43018 6355.58984 6716.0 0.0001489 5750.62549 6504.89551 6917.0 0.0001446 5750.82031 6718.55176 7270.0 0.0001376 5751.01563 7045.55566 8043.0 0.0001243 5751.21045 7622.86182 9280.0 0.0001078 5751.40576 8855.40918 11453.0 0.0000873 5751.60059 11579.55566 15148.0 0.0000660 5751.79590 16547.63672 21288.0 0.0000470 5751.99072 23601.51758 29674.0 0.00003370 5752.18604 31943.53125 37791.0 0.00002646 5752.38086 36154.82813 38421.0 0.00002603 5752.57617 35447.37891 28120.0 0.0000356 5752.77100 25023.51953 16060.0 0.0000623 5752.96631 14890.41797 10725.0 0.0000932 5753.16113 10018.61816 8527.0 0.0001173 5753.35645 8181.42627 7350.0 0.0001361 5753.55127 7391.39209 6965.0 0.0001436 5753.74658 6949.11523 6615.0 0.0001512 5753.94141 6665.89746 6547.0 0.0001527 5754.13623 6472.79736 6294.0 0.0001589 5754.33154 6335.28809 6322.0 0.0001582 5754.52637 6233.92969 6248.0 0.0001601 5754.72168 6157.08740 6169.0 0.0001621 5754.91650 6097.45508 6144.0 0.0001628 5755.11182 6050.25928 6153.0 0.0001625 5755.30664 6012.27393 5969.0 0.0001675 5755.50195 5981.25586 5998.0 0.0001667 5755.69678 5955.60547 6033.0 0.0001658 5755.89209 5934.15771 5920.0 0.0001689 5756.08691 5916.04834 6099.0 0.0001640 5756.28223 5900.62305 6022.0 0.0001661 5756.47705 5887.38135 5959.0 0.0001678 5756.67236 5875.93408 6178.0 0.0001619 5756.86719 5865.97559 6109.0 0.0001637 5757.06250 5857.26172 6087.0 0.0001643 5757.25732 5849.59668 6050.0 0.0001653 5757.45264 5842.82275 5914.0 0.0001691 5757.64746 5836.80908 5974.0 0.0001674 5757.84277 5831.44971 5994.0 0.0001668 5758.03760 5871.97900 6063.0 0.0001649 5758.23291 5869.44775 5983.0 0.0001671 5758.42773 5867.45068 6049.0 0.0001653 5758.62305 5865.94385 6099.0 0.0001640 5758.81787 5864.89209 5990.0 0.0001669 5759.01318 5864.26855 5973.0 0.0001674 5759.20801 5864.04980 5960.0 0.0001678 5759.40332 5864.22168 6045.0 0.0001654 5759.59814 5864.77393 6059.0 0.0001650 5759.79346 5865.70020 6100.0 0.0001639 5759.98828 5829.05811 6064.0 0.0001649 5760.18359 5832.60938 6078.0 0.0001645 5760.37842 5836.41211 5939.0 0.0001684 5760.57373 5840.49121 5982.0 0.0001672 5760.76855 5844.87598 5956.0 0.0001679 5761.53174 5850.16699 6085.0 0.0001643 5765.04102 5858.58008 6021.0 0.0001661 5768.54980 5867.41211 6096.0 0.0001640 5772.05859 5876.71143 5986.0 0.0001671 5775.56787 5886.53516 6046.0 0.0001654 5779.07666 5896.94873 5994.0 0.0001668 5782.58594 5908.02783 5974.0 0.0001674 5786.09473 5919.86133 5980.0 0.0001672 5789.60400 5932.55176 6021.0 0.0001661 5793.11279 5946.22266 6050.0 0.0001653 5796.62207 5961.01709 6115.0 0.0001635 5800.13086 5977.10840 6032.0 0.0001658 5803.64014 5994.70264 6101.0 0.0001639 5807.14893 6014.05029 6175.0 0.0001619 5810.65820 6035.45508 5993.0 0.0001669 5814.16699 6059.28955 6181.0 0.0001618 5817.67627 6086.01514 6252.0 0.0001599 5821.18506 6116.20752 6235.0 0.0001604 5824.69434 6150.59619 6229.0 0.0001605 5828.20313 6190.10938 6320.0 0.0001582 5831.71240 6235.95166 6338.0 0.0001578 5835.22119 6289.70215 6387.0 0.0001566 5838.73047 6353.46729 6442.0 0.0001552 5842.23926 6430.10742 6524.0 0.0001533 5845.74854 6523.58838 6533.0 0.0001531 5849.25732 6639.53418 6598.0 0.0001516 5852.76660 6786.14893 6793.0 0.0001472 5856.27539 6975.78076 6974.0 0.0001434 5859.78467 7227.74219 7138.0 0.0001401 5863.29346 7573.66699 7688.0 0.0001301 5866.80273 8068.66943 8488.0 0.0001178 5870.31152 8822.24219 9963.0 0.0001004 5873.82080 10135.76465 13113.0 0.0000763 5877.33008 13025.10645 18880.0 0.0000530 5880.83887 20041.70508 29578.0 0.00003381 5884.34766 34455.56250 48362.0 0.00002068 5887.85693 56294.48047 73306.0 0.00001364 5891.36572 80386.91406 94337.0 0.00001060 5894.87500 90620.71094 91024.0 0.00001099 5898.38379 77215.68750 53365.0 0.00001874 5901.89307 43484.08594 22864.0 0.0000437 5905.40186 21781.90234 12512.0 0.0000799 5908.91113 13470.27832 9178.0 0.0001090 5912.41992 10541.35742 7768.0 0.0001287 5915.92920 9151.16602 7036.0 0.0001421 5919.43799 8318.89160 6473.0 0.0001545 5922.94727 7773.39844 6331.0 0.0001580 5926.45605 7396.84424 6401.0 0.0001562 5929.96533 7126.45703 6209.0 0.0001611 5933.47412 6926.09521 6211.0 0.0001610 5936.98340 6773.77002 6229.0 0.0001605 5940.49219 6655.48975 6194.0 0.0001614 5944.00146 6562.01025 6109.0 0.0001637 5947.51025 6487.02344 6299.0 0.0001588 5951.01953 6426.10791 6173.0 0.0001620 5954.52832 6376.08887 6207.0 0.0001611 5958.03760 6334.63867 6137.0 0.0001629 5961.54639 6300.02100 5972.0 0.0001674 5965.05566 6270.91699 5977.0 0.0001673 5968.56445 6246.31299 6076.0 0.0001646 5972.07373 6225.41553 6141.0 0.0001628 5975.58252 6207.60205 5939.0 0.0001684 5979.09180 6192.37256 6085.0 0.0001643 5982.60059 6179.32568 6019.0 0.0001661 5986.10986 6168.13574 6087.0 0.0001643 5989.61865 6158.53418 6130.0 0.0001631 5993.12793 6150.30078 6099.0 0.0001640 5996.63672 6143.25049 6098.0 0.0001640 6000.14600 6137.23047 5989.0 0.0001670 6003.65479 6132.11035 6020.0 0.0001661 6007.16406 6127.78027 6063.0 0.0001649 6010.67285 6124.14697 6086.0 0.0001643 6014.18213 6121.12988 5978.0 0.0001673 6017.69092 6118.65967 6079.0 0.0001645 6021.20020 6116.67822 6174.0 0.0001620 6024.70898 6115.13232 6015.0 0.0001663 6028.21826 6113.97803 6038.0 0.0001656 6031.72705 6113.17480 6169.0 0.0001621 6035.23633 6112.68994 6125.0 0.0001633 6038.74512 6112.49072 6053.0 0.0001652 6042.25439 6112.55273 6123.0 0.0001633 6045.76318 6112.85010 6045.0 0.0001654 6049.27246 6113.36279 6057.0 0.0001651 6052.78125 6114.07227 6099.0 0.0001640 6056.29053 6114.96094 6163.0 0.0001623 6059.79932 6131.36963 6196.0 0.0001614 6063.30859 6133.17041 6084.0 0.0001644 6066.81738 6135.14551 5956.0 0.0001679 6070.32666 6137.28711 6102.0 0.0001639 6073.83545 6139.58740 6110.0 0.0001637 6077.34473 6142.04297 6165.0 0.0001622 6080.85352 6100.37891 6134.0 0.0001630 6084.36279 6104.74658 6210.0 0.0001610 6087.87158 6109.17188 6119.0 0.0001634 6091.38086 6113.66064 6119.0 0.0001634 6094.88965 6118.21875 6198.0 0.0001613 6098.39893 6122.85205 6187.0 0.0001616 6101.90771 6127.56934 6217.0 0.0001608 6105.41650 6132.37793 6250.0 0.0001600 6108.92578 6137.28809 6092.0 0.0001641 6112.43457 6142.31006 6193.0 0.0001615 6115.94385 6147.45654 6204.0 0.0001612 6119.45264 6152.74219 6189.0 0.0001616 6122.96191 6158.18164 6215.0 0.0001609 6126.47070 6163.79395 6199.0 0.0001613 6129.97998 6169.60107 6189.0 0.0001616 6133.48877 6175.62695 6105.0 0.0001638 6136.99805 6181.90039 6179.0 0.0001618 6140.50732 6188.45557 6136.0 0.0001630 6144.01611 6195.33154 6198.0 0.0001613 6147.52539 6202.57471 6289.0 0.0001590 6151.03418 6210.24072 6296.0 0.0001588 6154.54346 6218.39746 6237.0 0.0001603 6158.05225 6227.12305 6273.0 0.0001594 6161.56152 6236.51563 6230.0 0.0001605 6165.07031 6246.69336 6192.0 0.0001615 6168.57959 6257.80322 6285.0 0.0001591 6172.08838 6270.02686 6258.0 0.0001598 6175.59766 6283.59424 6323.0 0.0001582 6179.10645 6298.79492 6239.0 0.0001603 6182.61572 6316.00391 6358.0 0.0001573 6186.12451 6335.71094 6371.0 0.0001570 6189.63379 6358.56104 6395.0 0.0001564 6193.14258 6385.42627 6440.0 0.0001553 6196.65186 6417.50098 6339.0 0.0001578 6200.16064 6456.46191 6494.0 0.0001540 6203.66992 6504.71924 6574.0 0.0001521 6207.17871 6565.84229 6687.0 0.0001495 6210.68799 6645.29834 6891.0 0.0001451 6214.19678 6751.81055 7032.0 0.0001422 6217.70557 6900.02051 7156.0 0.0001397 6221.21484 7116.57275 7594.0 0.0001317 6224.72363 7461.11865 8479.0 0.0001179 6228.23291 8117.89697 9815.0 0.0001019 6231.74170 9658.53809 12703.0 0.0000787 6235.25098 13306.59082 17670.0 0.0000566 6238.75977 20066.01563 25479.0 0.0000392 6242.26904 28934.46484 34100.0 0.00002933 6245.77783 34444.17188 35163.0 0.00002844 6249.28711 31698.14844 24825.0 0.0000403 6252.79590 20934.17773 14503.0 0.0000690 6256.30518 12760.17285 10385.0 0.0000963 6259.81396 9265.83594 8621.0 0.0001160 6262.84961 8017.57715 8166.0 0.0001225 6264.97656 7466.81348 7730.0 0.0001294 6267.10352 7151.77832 7436.0 0.0001345 6269.23047 6947.17529 7072.0 0.0001414 6271.35791 6807.42480 6933.0 0.0001442 6273.48486 6708.05225 6745.0 0.0001483 6275.61182 6635.10693 6587.0 0.0001518 6277.73926 6580.17236 6536.0 0.0001530 6279.86621 6537.93018 6485.0 0.0001542 6281.99316 6504.88672 6369.0 0.0001570 6284.12061 6478.67578 6522.0 0.0001533 6286.24756 6457.64355 6418.0 0.0001558 6288.37451 6440.60986 6482.0 0.0001543 6290.50146 6426.71240 6485.0 0.0001542 6292.62891 6415.31152 6452.0 0.0001550 6294.75586 6405.92285 6374.0 0.0001569 6296.88281 6398.17480 6430.0 0.0001555 6299.00977 6391.77930 6328.0 0.0001580 6301.13721 6386.51025 6398.0 0.0001563 6303.26416 6382.18701 6470.0 0.0001546 6305.39160 6392.21924 6294.0 0.0001589 6307.51855 6389.90967 6361.0 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3646.97290 3713.37891 3639.0 0.0002748 3646.51587 3709.43530 3719.0 0.0002689 3646.05859 3705.08838 3731.0 0.0002680 3645.60132 3700.40210 3709.0 0.0002696 3645.14429 3695.65137 3656.0 0.0002735 3644.68701 3691.14673 3660.0 0.0002732 3644.22974 3687.08789 3709.0 0.0002696 3643.77246 3683.67017 3746.0 0.0002670 3643.31543 3680.86792 3715.0 0.0002692 3642.85815 3678.61011 3680.0 0.0002717 3642.40112 3676.77930 3652.0 0.0002738 3641.94385 3675.27173 3686.0 0.0002713 3641.48657 3674.03003 3701.0 0.0002702 3641.02954 3672.97437 3714.0 0.0002693 3640.57227 3672.06030 3638.0 0.0002749 3640.11523 3671.18677 3743.0 0.0002672 3639.65796 3670.25293 3697.0 0.0002705 3639.20068 3669.07153 3643.0 0.0002745 3638.74341 3667.62964 3679.0 0.0002718 3638.28638 3665.90942 3779.0 0.0002646 3637.82910 3664.07178 3704.0 0.0002700 3637.37183 3662.16064 3680.0 0.0002717 3636.91479 3660.43140 3648.0 0.0002741 3636.45752 3658.91675 3643.0 0.0002745 3636.00049 3657.64990 3716.0 0.0002691 3635.54321 3656.70776 3735.0 0.0002677 3635.08594 3656.15674 3740.0 0.0002674 3634.62866 3656.07007 3651.0 0.0002739 3634.17163 3656.48413 3673.0 0.0002723 3633.71460 3657.42310 3723.0 0.0002686 3633.25732 3658.83667 3758.0 0.0002661 3632.80005 3660.65454 3725.0 0.0002685 3632.34277 3662.74097 3638.0 0.0002749 3631.88574 3664.89331 3665.0 0.0002729 3631.42847 3666.85229 3690.0 0.0002710 3631.33691 3668.69238 3525.0 0.0002837 3631.32104 3669.90918 3594.0 0.0002782 3631.30542 3670.37988 3627.0 0.0002757 3631.28955 3670.28198 3609.0 0.0002771 3631.27368 3669.91553 3657.0 0.0002734 3631.25781 3669.61914 3612.0 0.0002769 3631.24194 3669.69287 3763.0 0.0002657 3631.22632 3670.38354 3785.0 0.0002642 3631.21045 3671.86621 3728.0 0.0002682 3631.19458 3674.27515 3717.0 0.0002690 3631.17871 3677.66992 3729.0 0.0002682 3631.16284 3682.05811 3626.0 0.0002758 3631.14722 3687.35010 3672.0 0.0002723 3631.13135 3693.38940 3671.0 0.0002724 3631.11548 3699.80811 3751.0 0.0002666 3631.09961 3706.06689 3799.0 0.0002632 3631.08374 3711.51025 3701.0 0.0002702 3631.06787 3715.47192 3732.0 0.0002680 3631.05225 3717.44458 3654.0 0.0002737 3631.03638 3717.25732 3572.0 0.0002800 3631.02051 3715.10742 3583.0 0.0002791 3631.00464 3711.48999 3685.0 0.0002714 3630.98877 3707.06738 3637.0 0.0002750 3630.97314 3702.50684 3615.0 0.0002766 3630.95728 3698.29492 3676.0 0.0002720 3630.94141 3694.73975 3647.0 0.0002742 3630.92554 3691.92847 3640.0 0.0002747 3630.90967 3689.81909 3663.0 0.0002730 3630.89404 3688.27783 3660.0 0.0002732 3630.87817 3687.11816 3668.0 0.0002726 3630.86230 3686.14795 3631.0 0.0002754 3630.84644 3685.22339 3663.0 0.0002730 3630.83057 3684.28540 3633.0 0.0002753 3630.81470 3683.37622 3622.0 0.0002761 3630.79907 3682.49390 3636.0 0.0002750 3630.78320 3681.56250 3646.0 0.0002743 3630.76733 3680.44971 3640.0 0.0002747 3630.75146 3678.99854 3715.0 0.0002692 3630.73560 3677.19067 3682.0 0.0002716 3630.71997 3675.11841 3608.0 0.0002772 3630.70410 3672.94800 3681.0 0.0002717 3630.68823 3670.85425 3603.0 0.0002775 3630.67236 3668.88940 3630.0 0.0002755 3630.65649 3667.10352 3715.0 0.0002692 3630.64087 3665.54272 3735.0 0.0002677 3630.62500 3664.24658 3707.0 0.0002698 3630.60913 3663.35742 3709.0 0.0002696 3630.59326 3662.97729 3676.0 0.0002720 3630.57739 3663.19604 3739.0 0.0002675 3630.56177 3664.04346 3695.0 0.0002706 3630.54590 3665.50195 3644.0 0.0002744 3630.53003 3667.48975 3631.0 0.0002754 3630.51416 3669.84375 3681.0 0.0002717 3630.49829 3672.35425 3639.0 0.0002748 3630.48242 3674.79980 3614.0 0.0002767 3630.46680 3676.98926 3794.0 0.0002636 3630.45093 3678.82788 3665.0 0.0002729 3630.43506 3680.31494 3755.0 0.0002663 3630.41919 3681.48145 3627.0 0.0002757 3630.40332 3682.33057 3669.0 0.0002726 3630.38770 3682.83569 3590.0 0.0002786 3630.37183 3682.99316 3722.0 0.0002687 3630.35596 3682.87036 3646.0 0.0002743 3630.34009 3682.62549 3576.0 0.0002796 3630.32422 3682.46411 3689.0 0.0002711 3630.30859 3682.57495 3665.0 0.0002729 3630.29272 3683.08618 3631.0 0.0002754 3630.27686 3684.02002 3668.0 0.0002726 3630.26099 3685.46094 3696.0 0.0002706 3630.24512 3687.47607 3699.0 0.0002703 3630.22925 3690.20435 3700.0 0.0002703 3630.21362 3693.84351 3685.0 0.0002714 3630.19775 3698.63965 3799.0 0.0002632 3630.18188 3704.77588 3918.0 0.0002552 3630.16602 3712.33960 3855.0 0.0002594 3630.15015 3721.18384 3784.0 0.0002643 3630.13452 3730.90869 3963.0 0.0002523 3630.11865 3740.83594 3846.0 0.0002600 3630.10278 3750.01563 3772.0 0.0002651 3630.08691 3757.41187 3865.0 0.0002587 3630.07104 3762.21802 3824.0 0.0002615 3630.05542 3764.15210 3735.0 0.0002677 3630.03955 3763.44385 3778.0 0.0002647 3630.02368 3760.62256 3688.0 0.0002711 3630.00781 3756.21338 3693.0 0.0002708 3629.99194 3750.55884 3809.0 0.0002625 3629.97607 3743.92432 3773.0 0.0002650 3629.96045 3736.51782 3715.0 0.0002692 3629.94458 3728.64233 3726.0 0.0002684 3629.92871 3720.57593 3673.0 0.0002723 3629.91284 3712.65747 3720.0 0.0002688 3629.89697 3705.21191 3699.0 0.0002703 3629.88135 3698.50903 3703.0 0.0002701 3629.86548 3692.70532 3659.0 0.0002733 3629.84961 3687.84058 3683.0 0.0002715 3629.83374 3683.86865 3611.0 0.0002769 3629.81787 3680.69678 3661.0 0.0002731 3629.80225 3678.28442 3623.0 0.0002760 3629.78638 3676.63379 3699.0 0.0002703 3629.77051 3675.78076 3663.0 0.0002730 3629.75464 3675.72656 3706.0 0.0002698 3629.73877 3676.41211 3649.0 0.0002740 3629.72290 3677.72900 3602.0 0.0002776 3629.70728 3679.52930 3593.0 0.0002783 3629.69141 3681.57520 3592.0 0.0002784 3629.67554 3683.66064 3601.0 0.0002777 3629.65967 3685.54907 3733.0 0.0002679 3629.64380 3687.07764 3653.0 0.0002737 3629.62817 3688.15674 3661.0 0.0002731 3629.61230 3688.67554 3732.0 0.0002680 3629.59644 3688.56665 3702.0 0.0002701 3629.58057 3687.78271 3732.0 0.0002680 3629.56470 3686.37646 3640.0 0.0002747 3629.54907 3684.54077 3607.0 0.0002772 3629.53320 3682.58032 3687.0 0.0002712 3629.51733 3680.75317 3744.0 0.0002671 3629.50146 3679.30249 3722.0 0.0002687 3629.48560 3678.35034 3621.0 0.0002762 3629.46973 3677.87085 3649.0 0.0002740 3629.45410 3677.76074 3623.0 0.0002760 3629.43823 3677.74927 3676.0 0.0002720 3629.42236 3677.47949 3752.0 0.0002665 3629.40649 3676.72559 3700.0 0.0002703 3629.39063 3675.33569 3690.0 0.0002710 3629.37500 3673.39331 3660.0 0.0002732 3629.35913 3671.14038 3638.0 0.0002749 3629.34326 3668.85034 3706.0 0.0002698 3629.32739 3666.75513 3667.0 0.0002727 3629.31152 3665.00244 3784.0 0.0002643 3629.29590 3663.66211 3602.0 0.0002776 3629.28003 3662.74536 3714.0 0.0002693 3629.26416 3662.22949 3617.0 0.0002765 3629.24829 3662.10254 3596.0 0.0002781 3629.23242 3662.39136 3742.0 0.0002672 3629.21655 3663.17529 3697.0 0.0002705 3629.20093 3664.58472 3690.0 0.0002710 3629.18506 3666.71436 3658.0 0.0002734 3629.16919 3669.62109 3599.0 0.0002779 3629.15332 3673.29785 3671.0 0.0002724 3629.13745 3677.63452 3724.0 0.0002685 3629.12183 3682.43359 3760.0 0.0002660 3629.10596 3687.37720 3667.0 0.0002727 3629.09009 3692.11572 3724.0 . . . _pd_meas_number_of_points 5001 _pd_proc_number_of_points 5001 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 0 1 o 2504.002 2346.989 90.00 11.39195 34.23 2 0 0 o 14798.188 14939.272 0.00 10.02924 78.07 1 1 0 o 2837.299 2684.583 -90.00 8.74574 27.09 2 0 1 o 330.199 389.862 90.00 8.12126 2.31 0 1 1 o 2610.806 2571.054 90.00 7.95340 19.90 1 1 1 o 7223.526 7103.406 165.37 7.39341 93.55 2 1 0 o 17606.125 17647.271 180.00 6.97915 100.00 0 0 2 o 603.826 521.623 180.00 6.92039 1.51 1 0 2 o 8339.580 7874.017 0.00 6.54198 37.36 2 1 1 o 3494.867 3390.807 97.00 6.23172 30.95 3 0 1 o 3087.504 3012.169 90.00 6.02048 11.77 2 0 2 o 5.259 4.322 -180.00 5.69598 0.02 0 1 2 o 1293.232 1116.453 90.00 5.63714 4.59 3 1 0 o 12782.298 12958.256 -90.00 5.50837 43.55 1 1 2 o 538.872 530.811 -40.98 5.42690 3.56 3 1 1 o 421.602 458.662 -51.47 5.11794 2.44 4 0 0 o 169.060 191.395 180.00 5.01462 0.22 0 2 0 o 17448.268 17421.656 180.00 4.85906 26.75 2 1 2 o 356.827 390.606 -114.33 4.91410 1.91 3 0 2 o 3538.482 3152.808 0.00 4.80850 8.56 1 2 0 o 18207.195 17870.242 -90.00 4.72247 52.18 4 0 1 o 680.923 728.290 90.00 4.71471 1.60 0 2 1 o 9247.020 9383.521 0.00 4.58474 24.66 1 2 1 o 164.613 187.547 -141.86 4.46947 0.82 4 1 0 o 11122.671 10793.080 0.00 4.45632 24.20 1 0 3 o 16036.333 16442.195 90.00 4.49619 33.98 2 2 0 o 9552.878 8575.342 0.00 4.37287 22.80 3 1 2 o 1945.074 1418.088 119.72 4.30979 7.88 4 1 1 o 10193.728 9900.309 -108.07 4.24187 39.97 2 2 1 o 2243.437 2339.573 37.52 4.16971 9.60 2 0 3 o 576.396 716.323 90.00 4.19138 1.07 0 1 3 o 13211.195 13306.243 90.00 4.16777 25.02 4 0 2 o 5082.710 4967.311 -180.00 4.06063 8.83 1 1 3 o 8009.872 7926.458 -77.79 4.08062 29.01 0 2 2 o 3958.841 4345.411 180.00 3.97670 7.58 3 2 0 o 2652.982 2490.802 -90.00 3.93071 4.94 1 2 2 o 4066.882 3738.156 -122.90 3.90078 14.89 5 0 1 o 518.632 665.936 90.00 3.85311 0.81 2 1 3 o 1153.858 1344.841 -44.24 3.84868 3.71 3 0 3 o 7083.627 7075.380 -90.00 3.79732 10.75 3 2 1 o 2480.962 2497.672 -165.25 3.78118 8.47 4 1 2 o 1319.316 960.163 -160.96 3.74671 4.00 5 1 0 o 3396.295 3431.644 -90.00 3.70817 5.07 2 2 2 o 8315.030 8485.477 -139.23 3.69671 27.00 5 1 1 o 2687.700 2797.848 -59.64 3.58184 7.47 3 1 3 o 515.599 502.341 122.67 3.53689 1.39 4 2 0 o 2280.882 1831.782 0.00 3.48957 3.25 5 0 2 o 33.192 53.865 0.00 3.47070 0.04 0 0 4 o 3517.000 4215.288 180.00 3.46019 2.21 3 2 2 o 1751.580 1592.679 -149.91 3.41786 4.78 1 0 4 o 553.123 498.445 0.00 3.40983 0.67 4 0 3 o 820.207 1168.085 -90.00 3.39524 1.00 4 2 1 o 11943.912 12269.336 45.88 3.38369 31.86 0 2 3 o 71.623 143.209 0.00 3.34572 0.09 6 0 0 o 186.983 414.317 0.00 3.34308 0.11 1 2 3 o 179.581 163.821 -106.93 3.30012 0.45 2 0 4 o 17801.000 16957.939 0.00 3.27099 20.04 5 1 2 o 955.468 935.275 63.92 3.26851 2.21 0 1 4 o 191.875 211.782 -90.00 3.25973 0.22 6 0 1 o 702.380 1120.254 -90.00 3.24963 0.79 1 1 4 o 769.077 435.759 -41.30 3.21752 1.71 4 1 3 o 340.367 239.884 169.49 3.20525 0.75 1 3 0 o 659.184 404.486 -90.00 3.19794 0.88 2 2 3 o 1536.255 1049.434 146.77 3.17377 3.54 6 1 0 o 276.839 124.833 0.00 3.16126 0.30 0 3 1 o 1255.935 897.648 -90.00 3.15414 1.61 1 3 1 o 633.475 623.879 -46.01 3.11585 1.57 4 2 2 o 3077.502 3034.893 -111.14 3.11586 6.86 2 1 4 o 2408.978 2468.522 16.97 3.10009 4.98 5 2 0 o 50.814 53.592 -90.00 3.09359 0.06 2 3 0 o 1325.667 1315.145 -180.00 3.08257 1.60 6 1 1 o 3043.081 3039.092 3.79 3.08189 6.22 3 0 4 o 8340.234 9730.862 -180.00 3.07306 8.31 5 0 3 o 573.011 795.270 -90.00 3.02729 0.56 5 2 1 o 1442.269 1416.098 -168.23 3.01909 3.00 6 0 2 o 1617.420 1639.144 -180.00 3.01024 1.55 2 3 1 o 3302.050 3295.492 30.38 3.00885 7.58 3 2 3 o 1691.619 1996.934 22.21 2.99203 3.45 0 3 2 o 8.668 3.749 -90.00 2.93386 0.01 3 1 4 o 1288.916 661.633 -90.47 2.93005 2.37 3 3 0 o 1354.767 1140.822 -90.00 2.91525 1.44 1 3 2 o 102.057 100.885 -52.82 2.90297 0.22 5 1 3 o 341.020 280.809 -39.11 2.89030 0.61 6 1 2 o 272.759 197.558 -104.75 2.87545 0.48 3 3 1 o 1544.723 2242.645 116.61 2.85265 3.15 4 0 4 o 228.161 379.590 0.00 2.84799 0.20 5 2 2 o 1206.183 1094.055 -42.99 2.82424 2.17 0 2 4 o 1458.351 1262.734 0.00 2.81857 1.31 2 3 2 o 1908.002 1656.112 -99.63 2.81585 3.75 7 0 1 o 13.311 7.685 90.00 2.80599 0.01 1 2 4 o 283.030 280.400 -139.86 2.79115 0.50 4 2 3 o 331.666 658.808 -74.82 2.78313 0.59 6 2 0 o 383.613 260.878 -180.00 2.75418 0.33 7 1 0 o 81.296 70.655 90.00 2.74850 0.07 1 0 5 o 598.491 350.407 90.00 2.74216 0.48 4 1 4 o 626.250 700.665 138.01 2.73304 1.01 4 3 0 o 223.391 382.810 180.00 2.72101 0.20 2 2 4 o 280.491 425.825 -127.04 2.71345 0.47 6 0 3 o 784.790 839.726 -90.00 2.70709 0.61 6 2 1 o 2353.648 2333.755 -15.65 2.70122 3.87 7 1 1 o 443.494 507.995 22.44 2.69586 0.69 3 3 2 o 543.506 646.136 -130.61 2.68660 0.96 4 3 1 o 3925.865 2725.573 59.10 2.66991 6.81 2 0 5 o 1825.121 1322.788 90.00 2.66838 1.37 0 1 5 o 122.438 80.331 -90.00 2.66226 0.09 0 3 3 o 182.265 182.499 -90.00 2.65113 0.16 7 0 2 o 80.439 73.974 -180.00 2.64751 0.06 1 1 5 o 1675.682 995.474 175.37 2.63911 2.50 1 3 3 o 225.011 297.112 -36.55 2.62828 0.38 5 0 4 o 618.814 901.316 -180.00 2.62019 0.45 6 1 3 o 664.738 982.676 -119.23 2.60780 0.98 3 2 4 o 58.193 114.991 43.37 2.59723 0.09 2 1 5 o 655.439 727.638 -44.13 2.57314 0.94 5 2 3 o 548.873 642.174 6.00 2.56942 0.81 2 3 3 o 16.766 18.163 35.12 2.56310 0.03 6 2 2 o 894.566 935.926 155.13 2.55897 1.31 3 0 5 o 241.008 255.805 90.00 2.55762 0.17 7 1 2 o 686.625 784.128 50.32 2.55442 0.97 4 3 2 o 145.360 189.204 -140.96 2.53230 0.23 5 1 4 o 388.331 487.349 -159.04 2.52985 0.54 5 3 0 o 615.848 645.275 -90.00 2.52030 0.47 8 0 0 o 2147.121 1679.861 0.00 2.50731 0.71 5 3 1 o 127.760 84.798 49.27 2.47953 0.19 3 1 5 o 50.165 45.165 -79.14 2.47340 0.07 7 2 0 o 1844.163 1863.113 -90.00 2.46826 1.26 8 0 1 o 2469.263 2670.617 -90.00 2.46715 1.59 3 3 3 o 135.698 172.454 -25.63 2.46447 0.20 4 2 4 o 187.016 404.163 -32.34 2.45705 0.26 7 0 3 o 4.112 3.030 90.00 2.43419 0.00 7 2 1 o 175.162 117.779 -96.34 2.42993 0.23 0 4 0 o 403.390 274.893 180.00 2.42953 0.16 8 1 0 o 1491.020 1124.149 180.00 2.42781 0.94 4 0 5 o 535.433 487.610 90.00 2.42343 0.33 1 4 0 o 4833.906 4189.170 90.00 2.41190 3.69 0 2 5 o 1580.796 1423.624 -180.00 2.40523 1.02 6 0 4 o 373.907 337.402 0.00 2.40425 0.23 0 4 1 o 780.680 661.814 -180.00 2.39294 0.59 8 1 1 o 1566.052 1350.949 3.54 2.39130 1.92 1 2 5 o 1403.551 1302.870 70.30 2.38812 1.79 1 4 1 o 1049.334 1072.267 -101.00 2.37610 1.54 5 3 2 o 790.773 619.403 152.11 2.36814 1.05 6 2 3 o 503.534 445.385 35.14 2.36485 0.62 0 3 4 o 34.447 30.542 -90.00 2.36480 0.02 2 4 0 o 2551.696 2565.958 180.00 2.36124 1.84 7 1 3 o 383.286 384.537 175.41 2.36125 0.46 8 0 2 o 815.723 848.974 0.00 2.35736 0.48 4 1 5 o 2429.431 2494.317 -14.22 2.35142 2.89 1 3 4 o 253.015 273.735 75.91 2.34853 0.33 4 3 3 o 90.914 74.367 80.91 2.34375 0.12 2 2 5 o 65.738 60.820 63.50 2.33891 0.08 6 1 4 o 118.710 243.710 39.78 2.33389 0.14 2 4 1 o 68.682 154.521 109.65 2.32761 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543.142 852.417 -90.00 2.02579 0.25 7 2 4 o 1300.819 1002.547 -32.55 2.00942 1.16 3 3 5 o 43.667 37.775 146.34 2.00737 0.04 9 0 3 o 611.816 544.967 90.00 2.00683 0.26 8 2 3 o 214.955 195.537 -102.60 2.00642 0.19 9 2 1 o 2016.677 2080.902 -126.46 2.00443 1.79 5 0 6 o 402.735 404.268 -180.00 1.99976 0.17 10 0 0 o 3158.109 2963.127 0.00 2.00585 0.68 7 0 5 o 59.999 51.297 -90.00 1.99090 0.03 5 4 2 o 996.972 873.814 -139.12 1.99034 0.97 3 2 6 o 1298.966 1184.348 -115.27 1.98950 1.14 0 4 4 o 837.110 799.405 0.00 1.98835 0.41 8 1 4 o 286.021 278.719 144.59 1.98741 0.24 10 0 1 o 890.697 864.703 -90.00 1.98511 0.37 8 3 0 o 2386.498 2487.732 0.00 1.98276 1.08 1 4 4 o 440.288 482.785 75.37 1.97865 0.43 4 4 3 o 200.283 223.135 -61.01 1.97579 0.19 1 0 7 o 351.285 398.157 -90.00 1.96772 0.15 6 4 0 o 49.629 51.521 0.00 1.96535 0.02 9 1 3 o 188.534 195.866 -144.79 1.96536 0.16 10 1 0 o 25.559 25.311 0.00 1.96444 0.01 8 3 1 o 218.123 205.458 146.32 1.96273 0.19 5 1 6 o 332.586 330.802 -11.67 1.95872 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1.84226 0.31 9 1 4 o 100.255 96.378 -163.89 1.83980 0.07 2 5 2 o 363.191 354.153 52.96 1.83948 0.32 10 0 3 o 0.269 0.262 90.00 1.83951 0.00 4 0 7 o 1165.437 1138.570 -90.00 1.83943 0.42 10 2 1 o 228.786 238.639 60.01 1.83767 0.17 7 4 1 o 69.705 72.585 -119.09 1.83672 0.06 9 3 0 o 152.295 155.222 90.00 1.83612 0.06 0 2 7 o 275.822 273.367 0.00 1.83143 0.10 0 4 5 o 32.729 42.726 0.00 1.82599 0.01 8 1 5 o 74.708 92.239 85.23 1.82526 0.05 7 3 4 o 46.111 51.727 -89.12 1.82390 0.04 1 2 7 o 54.400 60.989 -41.89 1.82384 0.04 8 3 3 o 1038.478 1186.987 -118.13 1.82166 0.79 9 3 1 o 33.664 41.645 -80.21 1.82018 0.03 1 4 5 o 367.296 481.323 48.61 1.81847 0.30 4 5 0 o 579.000 543.970 0.00 1.81226 0.25 3 3 6 o 1.158 1.026 126.41 1.80897 0.00 6 4 3 o 526.240 488.993 -118.63 1.80813 0.41 11 0 1 o 514.413 486.833 -90.00 1.80787 0.18 10 1 3 o 241.676 238.225 -165.16 1.80742 0.17 4 1 7 o 166.993 165.948 125.28 1.80734 0.12 3 5 2 o 163.660 210.053 89.00 1.80199 0.14 2 2 7 o 55.975 73.893 5.77 1.80164 0.04 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227.423 276.178 -76.23 1.66603 0.14 2 3 7 o 72.163 93.577 179.56 1.66430 0.05 12 0 0 o 75.650 99.170 0.00 1.67154 0.01 5 4 5 o 84.012 92.104 -87.64 1.66193 0.06 2 5 4 o 146.484 201.606 108.72 1.67090 0.10 11 1 3 o 4.123 5.834 -121.06 1.67060 0.00 6 5 1 o 96.183 128.499 47.00 1.66804 0.07 3 1 8 o 158.185 209.236 73.21 1.65060 0.09 12 0 1 o 45.110 40.439 -90.00 1.65948 0.01 2 4 6 o 75.039 105.927 -168.95 1.65006 0.05 11 2 2 o 74.410 60.668 26.81 1.65754 0.05 10 3 2 o 271.180 261.535 0.97 1.65584 0.17 3 5 4 o 43.106 49.378 78.23 1.64265 0.03 12 1 0 o 96.889 184.917 180.00 1.64735 0.03 6 3 6 o 234.876 150.383 -78.49 1.63803 0.14 3 3 7 o 274.717 186.417 37.76 1.63638 0.17 4 0 8 o 68.683 50.292 0.00 1.63549 0.02 9 2 5 o 33.384 25.966 -128.75 1.63479 0.02 10 2 4 o 54.669 44.379 -172.54 1.63426 0.03 7 4 4 o 258.997 221.771 53.99 1.63359 0.16 9 4 0 o 200.837 220.439 90.00 1.64235 0.06 0 2 8 o 78.485 82.397 180.00 1.62986 0.02 7 0 7 o 623.892 545.304 90.00 1.62742 0.18 12 1 1 o 58.641 41.537 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0 6 1 o 103.239 90.503 0.00 1.60871 0.04 7 5 0 o 101.218 90.049 -90.00 1.60852 0.03 10 3 3 o 96.227 119.236 -104.21 1.59960 0.06 4 3 7 o 117.148 145.658 -131.27 1.59954 0.07 1 6 1 o 406.212 364.423 78.67 1.60356 0.28 12 1 2 o 256.367 258.566 17.18 1.60257 0.14 11 1 4 o 120.970 146.026 -79.42 1.59142 0.07 0 5 5 o 21.469 25.153 90.00 1.59068 0.01 2 6 0 o 247.001 319.529 0.00 1.59897 0.09 9 4 2 o 250.556 374.381 77.38 1.59797 0.15 7 5 1 o 77.565 121.073 101.67 1.59776 0.05 5 0 8 o 22.890 24.820 0.00 1.58866 0.01 4 4 6 o 401.314 488.793 -91.65 1.58689 0.24 1 5 5 o 23.110 40.304 -40.15 1.58570 0.01 3 2 8 o 27.885 97.047 7.71 1.58350 0.02 9 1 6 o 6.388 7.952 14.75 1.58147 0.00 11 3 0 o 57.780 62.781 -90.00 1.58903 0.02 2 6 1 o 324.607 345.892 -130.44 1.58841 0.22 6 5 3 o 32.345 56.730 -65.83 1.57883 0.02 0 6 2 o 17.027 33.937 0.00 1.57707 0.01 1 6 2 o 398.924 497.334 -92.51 1.57222 0.26 12 2 0 o 21.193 23.727 0.00 1.58063 0.01 12 0 3 o 16.388 22.672 90.00 1.57157 0.00 7 3 6 o 16.072 22.924 11.12 1.57133 0.01 2 5 5 o 80.607 121.090 86.89 1.57104 0.05 11 3 1 o 15.238 28.870 117.21 1.57866 0.01 5 1 8 o 24.928 39.205 73.58 1.56785 0.01 7 5 2 o 18.484 23.294 163.77 1.56675 0.01 3 6 0 o 401.908 411.922 90.00 1.57416 0.13 3 6 1 o 389.624 339.300 -158.86 1.56407 0.25 12 2 1 o 251.660 421.285 49.93 1.57042 0.14 5 5 4 o 42.709 34.349 8.73 1.56103 0.03 2 6 2 o 8.024 6.052 5.88 1.55793 0.01 8 4 4 o 123.630 92.836 -149.70 1.55793 0.07 5 3 7 o 140.667 160.285 -119.37 1.55564 0.08 8 0 7 o 19.315 19.921 90.00 1.55257 0.01 12 1 3 o 308.761 298.362 -98.46 1.55142 0.16 4 2 8 o 120.067 109.413 55.53 1.55005 0.06 11 3 2 o 59.068 49.113 -31.55 1.54873 0.03 3 5 5 o 240.337 180.129 80.20 1.54749 0.14 9 4 3 o 223.148 164.974 12.95 1.54724 0.13 5 4 6 o 86.887 75.219 79.35 1.54400 0.05 7 2 7 o 34.149 27.901 -121.47 1.54317 0.02 4 6 0 o 2.487 1.668 0.00 1.54128 0.00 12 2 2 o 671.907 451.098 -30.45 1.54095 0.35 10 2 5 o 14.984 10.066 -32.20 1.54047 0.01 7 4 5 o 57.921 38.509 -64.84 1.53991 0.03 10 4 0 o 486.429 353.717 180.00 1.54679 0.14 10 4 1 o 401.706 305.581 133.76 1.53722 0.22 6 0 8 o 98.200 76.866 0.00 1.53653 0.03 8 5 0 o 236.090 186.583 -180.00 1.53613 0.07 3 6 2 o 31.249 23.917 19.30 1.53495 0.02 0 4 7 o 231.345 176.836 180.00 1.53357 0.06 13 0 1 o 20.069 15.287 -90.00 1.53346 0.01 1 0 9 o 95.807 73.665 90.00 1.53336 0.02 8 1 7 o 497.561 383.698 -115.31 1.53313 0.25 4 6 1 o 243.508 190.363 -127.05 1.53182 0.15 11 2 4 o 56.132 43.684 -118.79 1.53102 0.03 9 3 5 o 34.458 26.912 -47.72 1.53012 0.02 10 3 4 o 27.283 21.585 -170.02 1.52968 0.01 1 4 7 o 89.341 73.088 -8.19 1.52910 0.05 0 6 3 o 124.429 109.125 -180.00 1.52825 0.04 8 5 1 o 54.152 54.742 95.66 1.52676 0.03 0 3 8 o 424.971 451.088 90.00 1.52608 0.11 13 1 0 o 89.674 103.763 -90.00 1.52387 0.02 1 6 3 o 185.803 215.156 155.44 1.52383 0.11 11 0 5 o 273.707 338.413 90.00 1.52279 0.07 9 2 6 o 71.740 90.971 -31.24 1.52216 0.04 1 3 8 o 218.345 275.153 172.56 1.52168 0.12 2 0 9 o 226.873 259.395 -90.00 1.52010 0.06 0 1 9 o 403.742 464.581 -90.00 1.51896 0.10 7 5 3 o 156.145 180.039 -134.04 1.51885 0.09 6 1 8 o 157.923 210.896 91.35 1.51768 0.08 4 5 5 o 75.191 133.895 -4.97 1.51623 0.04 2 4 7 o 1.812 3.412 25.76 1.51595 0.00 13 1 1 o 4.819 17.574 -20.49 1.51472 0.00 1 1 9 o 45.667 161.244 -16.41 1.51463 0.02 10 0 6 o 21.919 128.234 0.00 1.51364 0.01 6 5 4 o 19.472 30.359 88.05 1.51149 0.01 2 6 3 o 61.244 77.379 149.20 1.51081 0.04 5 2 8 o 83.189 99.002 50.71 1.51000 0.04 10 4 2 o 320.725 384.493 78.47 1.50955 0.17 2 3 8 o 171.656 230.931 106.44 1.50871 0.09 6 3 7 o 18.106 25.911 -127.05 1.50660 0.01 13 0 2 o 32.289 39.777 0.00 1.50598 0.01 12 0 4 o 8.699 8.699 0.00 1.50512 0.00 4 6 2 o 247.615 219.575 43.92 1.50442 0.15 11 1 5 o 191.223 169.985 -48.90 1.50443 0.09 8 3 6 o 137.064 111.077 35.30 1.50365 0.07 11 3 3 o 298.178 215.826 150.41 1.50242 0.15 5 6 0 o 158.931 110.429 90.00 1.50190 0.05 2 1 9 o 64.891 45.210 -38.61 1.50184 0.03 8 5 2 o 452.684 300.092 169.17 1.49963 0.25 3 0 9 o 220.737 159.026 90.00 1.49873 0.05 6 4 6 o 202.004 175.875 133.32 1.49601 0.11 10 1 6 o 49.894 44.893 8.78 1.49561 0.02 12 2 3 o 85.895 79.153 145.41 1.49531 0.04 3 4 7 o 179.587 173.235 -46.36 1.49475 0.10 5 6 1 o 11.774 14.716 -80.02 1.49313 0.01 3 6 3 o 12.939 26.716 -102.78 1.48982 0.01 13 1 2 o 43.128 62.401 -44.71 1.48822 0.02 3 3 8 o 7.651 10.030 138.22 1.48782 0.00 12 1 4 o 28.175 33.997 -33.61 1.48739 0.01 0 5 6 o 643.000 678.603 90.00 1.48636 0.18 12 3 0 o 20.473 19.020 -180.00 1.48544 0.01 9 4 4 o 97.046 68.878 -31.93 1.48371 0.05 1 5 6 o 82.492 55.623 52.68 1.48230 0.04 3 1 9 o 45.001 32.528 174.69 1.48122 0.02 7 0 8 o 145.147 105.856 0.00 1.48108 0.03 9 0 7 o 578.135 442.335 90.00 1.47908 0.14 8 2 7 o 114.005 87.783 -55.19 1.47891 0.06 5 5 5 o 267.022 207.003 41.42 1.47868 0.14 12 3 1 o 211.838 192.948 93.57 1.47696 0.11 8 4 5 o 28.545 31.880 155.07 1.47605 0.01 13 2 0 o 68.250 68.984 -90.00 1.47060 0.02 2 5 6 o 385.008 391.781 -178.32 1.47030 0.21 4 0 9 o 6.073 6.191 -90.00 1.47028 0.00 5 6 2 o 9.585 9.702 -116.27 1.46773 0.01 0 6 4 o 49.122 48.258 180.00 1.46693 0.01 10 4 3 o 230.028 222.554 -168.34 1.46656 0.12 4 4 7 o 2.203 2.127 -126.91 1.46652 0.00 0 2 9 o 5.104 4.854 -180.00 1.46618 0.00 6 2 8 o 44.107 39.553 -27.61 1.46503 0.02 9 5 0 o 6.052 5.344 -90.00 1.46484 0.00 7 1 8 o 47.489 41.033 -134.08 1.46417 0.02 13 0 3 o 6.481 5.694 -90.00 1.46329 0.00 1 6 4 o 60.062 54.062 -171.15 1.46302 0.03 13 2 1 o 231.927 227.591 -171.82 1.46237 0.11 1 2 9 o 101.451 101.238 124.90 1.46228 0.05 9 1 7 o 96.902 97.228 -108.73 1.46224 0.05 4 6 3 o 105.745 112.419 177.22 1.46187 0.06 4 3 8 o 12.824 17.153 -154.42 1.45997 0.01 7 5 4 o 37.736 53.473 -21.32 1.45862 0.02 11 4 0 o 94.521 134.417 -90.00 1.45841 0.02 6 6 0 o 3.850 5.470 0.00 1.45762 0.00 8 5 3 o 94.949 134.831 -139.34 1.45747 0.05 9 5 1 o 39.278 56.097 -61.87 1.45671 0.02 7 3 7 o 103.797 128.615 151.14 1.45422 0.05 4 1 9 o 159.854 199.888 28.41 1.45373 0.07 11 2 5 o 102.842 134.278 -179.15 1.45310 0.05 12 3 2 o 3.867 5.557 -50.43 1.45236 0.00 10 3 5 o 60.901 91.204 116.24 1.45196 0.03 2 6 4 o 0.277 0.414 138.36 1.45149 0.00 3 5 6 o 35.330 56.492 176.02 1.45094 0.02 2 2 9 o 39.013 62.268 10.65 1.45076 0.02 11 4 1 o 169.854 275.834 -74.04 1.45038 0.09 6 6 1 o 43.826 72.113 1.66 1.44961 0.02 13 1 3 o 55.415 117.820 173.68 1.44698 0.03 10 2 6 o 94.790 153.034 166.29 1.44515 0.04 7 4 6 o 55.582 92.689 12.21 1.44469 0.03 11 3 4 o 30.384 55.343 153.49 1.44404 0.01 5 0 9 o 26.064 15.835 -90.00 1.43597 0.01 3 2 9 o 6.101 5.091 -155.24 1.43215 0.00 13 2 2 o 53.013 26.461 171.99 1.43848 0.02 12 2 4 o 113.337 62.487 142.74 1.43773 0.05 9 3 6 o 26.962 16.806 28.55 1.43660 0.01 6 5 5 o 68.151 42.527 166.27 1.43637 0.03 5 3 8 o 70.385 57.256 177.60 1.42636 0.03 9 5 2 o 61.599 42.264 -65.80 1.43309 0.03 3 6 4 o 4.980 3.580 74.65 1.43285 0.00 14 0 0 o 431.876 319.655 180.00 1.43275 0.05 5 4 7 o 56.104 44.036 69.93 1.43247 0.03 8 0 8 o 18.838 12.179 180.00 1.42399 0.00 12 0 5 o 652.704 625.208 -90.00 1.43090 0.15 11 0 6 o 58.391 55.214 -180.00 1.43052 0.01 5 6 3 o 125.084 97.840 -138.08 1.42813 0.07 5 1 9 o 36.697 14.164 166.68 1.42054 0.02 11 4 2 o 247.653 195.212 157.43 1.42706 0.12 6 6 2 o 168.286 137.907 27.72 1.42633 0.09 14 0 1 o 137.326 114.135 90.00 1.42513 0.03 4 5 6 o 191.873 156.717 148.75 1.42508 0.10 7 2 8 o 117.740 116.419 123.66 1.41673 0.05 14 1 0 o 106.928 116.035 0.00 1.41743 0.02 0 4 8 o 190.129 199.283 180.00 1.40929 0.04 8 1 8 o 0.200 0.233 -174.40 1.40895 0.00 12 1 5 o 53.550 48.473 8.60 1.41564 0.02 11 1 6 o 91.902 81.509 48.83 1.41527 0.04 9 2 7 o 65.668 57.233 136.31 1.41498 0.03 4 2 9 o 11.167 21.332 145.84 1.40726 0.01 12 3 3 o 30.903 24.871 27.47 1.41396 0.01 1 4 8 o 20.655 47.224 -106.73 1.40582 0.01 9 4 5 o 112.888 78.743 177.52 1.41246 0.05 10 4 4 o 87.358 59.453 -82.10 1.41212 0.04 7 6 0 o 57.202 47.393 -90.00 1.41003 0.01 14 1 1 o 9.184 7.575 -120.53 1.41005 0.00 13 0 4 o 525.554 568.082 -180.00 1.40920 0.12 10 0 7 o 33.368 51.573 -90.00 1.40813 0.01 4 6 4 o 144.379 239.227 -15.82 1.40793 0.07 8 3 7 o 122.270 103.801 168.93 1.40007 0.05 6 0 9 o 322.153 327.131 90.00 1.39713 0.07 8 5 4 o 5.302 17.939 -24.75 1.40400 0.00 14 0 2 o 0.052 0.090 -180.00 1.40300 0.00 7 6 1 o 17.977 27.313 34.74 1.40277 0.01 2 4 8 o 46.472 41.063 -35.02 1.39557 0.02 13 2 3 o 85.884 77.245 67.71 1.40114 0.04 6 4 7 o 6.012 4.968 125.20 1.39390 0.00 10 1 7 o 22.793 19.322 52.40 1.39358 0.01 0 6 5 o 53.057 51.505 180.00 1.39797 0.01 0 3 9 o 2.507 5.663 -90.00 1.38926 0.00 9 5 3 o 29.706 28.097 -152.60 1.39616 0.01 10 5 0 o 487.225 442.615 0.00 1.39583 0.12 6 3 8 o 21.863 38.645 -80.12 1.38827 0.01 13 1 4 o 71.564 58.292 168.78 1.39462 0.03 1 6 5 o 66.340 54.071 -98.93 1.39458 0.03 5 5 6 o 50.231 41.682 176.67 1.39377 0.02 0 5 7 o 0.360 0.224 90.00 1.38609 0.00 13 3 0 o 2.640 2.409 -90.00 1.39301 0.00 1 3 9 o 60.264 38.356 140.00 1.38594 0.03 8 4 6 o 195.662 243.946 89.69 1.39156 0.09 0 0 10 o 148.654 84.965 0.00 1.38408 0.02 7 5 5 o 44.089 72.308 18.43 1.39076 0.02 11 4 3 o 62.647 111.284 67.45 1.39059 0.03 6 6 3 o 13.484 30.219 -20.43 1.38990 0.01 6 1 9 o 37.977 24.061 85.16 1.38291 0.02 1 5 7 o 67.107 42.980 -0.09 1.38279 0.03 10 5 1 o 41.353 92.864 -60.55 1.38879 0.02 14 1 2 o 33.179 68.876 -93.32 1.38860 0.01 1 0 10 o 187.044 172.898 0.00 1.38079 0.04 13 3 1 o 33.251 21.267 150.67 1.38601 0.01 3 4 8 o 11.049 10.790 73.64 1.37899 0.00 1 7 0 o 2.599 1.423 -90.00 1.38499 0.00 2 6 5 o 100.548 55.888 -28.81 1.38458 0.05 5 2 9 o 56.464 44.874 148.10 1.37709 0.02 2 3 9 o 75.448 49.141 143.78 1.37612 0.03 7 6 2 o 113.980 90.787 -136.81 1.38164 0.06 0 7 1 o 168.963 142.903 -90.00 1.38137 0.04 2 5 7 o 13.884 9.490 7.66 1.37304 0.01 11 2 6 o 77.478 61.764 -75.48 1.37229 0.03 10 3 6 o 238.933 211.243 -54.07 1.37132 0.10 1 7 1 o 129.396 121.870 -13.31 1.37811 0.07 11 3 5 o 101.392 94.996 69.53 1.37811 0.04 2 0 10 o 11.479 10.194 180.00 1.37108 0.00 5 6 4 o 19.495 17.457 -137.26 1.37771 0.01 0 1 10 o 512.793 452.715 -90.00 1.37025 0.11 12 4 0 o 5.147 4.093 180.00 1.37709 0.00 2 7 0 o 426.878 243.264 0.00 1.37519 0.11 14 2 0 o 78.580 44.179 180.00 1.37425 0.02 1 1 10 o 91.507 154.602 -24.11 1.36706 0.04 9 0 8 o 11.660 22.762 180.00 1.36665 0.00 8 2 8 o 6.989 14.279 19.73 1.36652 0.00 12 2 5 o 252.719 188.840 58.93 1.37262 0.11 12 4 1 o 46.700 41.147 -79.81 1.37033 0.02 2 7 1 o 146.653 152.294 -108.45 1.36845 0.08 3 6 5 o 51.409 54.685 -170.44 1.36838 0.02 10 5 2 o 218.008 238.378 154.69 1.36827 0.10 14 0 3 o 120.035 130.759 -90.00 1.36829 0.02 14 2 1 o 16.068 23.059 90.42 1.36753 0.01 3 3 9 o 71.281 88.558 174.52 1.36021 0.03 13 3 2 o 37.614 89.598 -110.18 1.36562 0.02 12 3 4 o 28.419 65.175 -156.50 1.36498 0.01 6 5 6 o 22.332 22.101 56.40 1.35817 0.01 2 1 10 o 73.881 69.136 -88.23 1.35764 0.03 3 5 7 o 97.206 87.934 -148.81 1.35723 0.04 4 4 8 o 41.072 36.533 6.12 1.35673 0.02 3 0 10 o 533.058 503.023 -180.00 1.35534 0.11 7 0 9 o 40.493 38.821 -90.00 1.35505 0.01 0 7 2 o 3.146 4.366 -90.00 1.36118 0.00 8 6 0 o 10.732 13.630 0.00 1.36051 0.00 12 0 6 o 28.186 27.551 0.00 1.35354 0.01 9 1 8 o 7.300 7.119 -67.78 1.35333 0.00 3 7 0 o 189.974 216.421 90.00 1.35931 0.05 10 2 7 o 152.281 147.225 -21.36 1.35248 0.06 7 4 7 o 60.771 58.425 -45.15 1.35211 0.03 1 7 2 o 35.470 34.586 33.16 1.35806 0.02 10 4 5 o 34.608 30.178 33.48 1.35029 0.01 14 1 3 o 22.819 22.016 106.64 1.35492 0.01 13 0 5 o 0.666 0.858 -90.00 1.34773 0.00 8 6 1 o 7.701 7.545 -140.61 1.35398 0.00 7 3 8 o 67.631 102.825 -51.01 1.34697 0.03 13 2 4 o 55.088 53.783 -8.12 1.35343 0.02 4 6 5 o 6.155 9.893 -136.53 1.34662 0.00 3 7 1 o 58.085 56.312 -157.73 1.35280 0.03 9 3 7 o 35.966 54.936 -77.84 1.34546 0.02 12 4 2 o 116.092 102.613 -146.43 1.35061 0.05 11 4 4 o 9.211 12.436 -33.85 1.34391 0.00 6 6 4 o 22.370 26.804 71.96 1.34330 0.01 8 5 5 o 81.599 94.871 124.08 1.34318 0.04 6 2 9 o 43.952 46.056 173.36 1.34272 0.02 9 5 4 o 18.301 17.386 -74.64 1.34894 0.01 3 1 10 o 40.992 39.918 177.10 1.34235 0.02 2 7 2 o 2.091 2.031 44.86 1.34882 0.00 7 1 9 o 68.834 63.927 78.74 1.34207 0.03 7 6 3 o 11.122 11.726 -7.37 1.34846 0.01 14 2 2 o 126.418 152.738 -77.70 1.34793 0.05 12 1 6 o 47.074 37.844 -89.88 1.34060 0.02 11 0 7 o 47.141 37.406 90.00 1.34047 0.01 4 3 9 o 65.400 48.107 -131.52 1.33883 0.03 9 4 6 o 3.129 2.331 78.21 1.33791 0.00 4 5 7 o 62.882 54.384 -96.95 1.33599 0.03 13 1 5 o 186.564 188.619 -72.73 1.33496 0.07 4 0 10 o 141.872 147.216 0.00 1.33419 0.03 4 7 0 o 549.854 407.713 0.00 1.33797 0.13 0 2 10 o 3.017 2.774 180.00 1.33113 0.00 10 5 3 o 87.151 74.954 -122.52 1.33602 0.04 5 4 8 o 90.372 64.016 -27.74 1.32963 0.04 8 6 2 o 28.083 28.527 71.06 1.33495 0.01 1 2 10 o 96.909 55.747 150.97 1.32821 0.04 11 1 7 o 98.373 53.941 -151.44 1.32790 0.04 3 7 2 o 134.961 141.154 -19.52 1.33382 0.06 13 3 3 o 148.972 156.002 108.23 1.33355 0.06 0 6 6 o 0.051 0.024 180.00 1.32557 0.00 4 7 1 o 197.577 203.310 50.26 1.33177 0.09 15 0 1 o 1.514 1.377 -90.00 1.33103 0.00 14 0 4 o 148.419 131.796 0.00 1.32376 0.03 11 5 0 o 10.460 7.637 -90.00 1.32985 0.00 0 7 3 o 3.055 2.102 -90.00 1.32942 0.00 1 6 6 o 17.358 16.507 -73.13 1.32268 0.01 4 1 10 o 42.471 36.753 -127.31 1.32179 0.02 1 7 3 o 40.509 19.130 119.96 1.32651 0.02 5 6 5 o 207.654 247.148 167.85 1.32011 0.09 12 4 3 o 2.617 3.909 -127.04 1.31956 0.00 2 2 10 o 171.669 251.561 87.70 1.31956 0.07 7 5 6 o 22.857 35.816 145.88 1.31942 0.01 15 1 0 o 7.775 4.562 90.00 1.32475 0.00 2 7 3 o 24.555 53.248 148.57 1.31789 0.01 11 5 1 o 117.650 105.396 2.59 1.32375 0.05 14 2 3 o 69.086 144.421 109.77 1.31706 0.03 9 2 8 o 116.399 174.606 18.10 1.31561 0.05 2 6 6 o 71.904 65.095 -67.86 1.31414 0.03 5 3 9 o 4.823 3.840 82.40 1.31277 0.00 15 1 1 o 0.891 1.742 93.45 1.31872 0.00 14 1 4 o 146.189 137.757 -166.20 1.31164 0.06 8 0 9 o 71.806 76.411 90.00 1.31092 0.01 5 5 7 o 4.561 5.490 100.78 1.31009 0.00 10 0 8 o 123.008 148.012 -180.00 1.31010 0.02 12 3 5 o 50.030 53.508 103.99 1.30889 0.02 11 3 6 o 2.000 1.964 -96.06 1.30861 0.00 5 0 10 o 24.332 22.335 -180.00 1.30840 0.00 8 4 7 o 114.908 101.229 -155.00 1.30826 0.05 4 7 2 o 3.038 2.438 -103.56 1.31365 0.00 15 0 2 o 0.154 0.121 180.00 1.31294 0.00 5 7 0 o 0.891 0.791 -90.00 1.31196 0.00 7 6 4 o 9.019 6.813 -96.28 1.30577 0.00 3 2 10 o 47.505 37.945 55.13 1.30551 0.02 7 2 9 o 10.721 8.973 -135.91 1.30525 0.00 8 6 3 o 170.178 150.391 -155.54 1.30495 0.07 14 3 0 o 105.794 126.133 -180.00 1.31031 0.02 9 6 0 o 14.333 17.255 -90.00 1.31023 0.00 3 7 3 o 82.262 86.572 -166.13 1.30389 0.04 12 2 6 o 10.043 10.554 -123.52 1.30390 0.00 8 3 8 o 4.644 5.128 51.61 1.30360 0.00 15 1 2 o 19.871 35.040 -144.93 1.30112 0.01 3 6 6 o 77.896 129.309 -114.05 1.30026 0.03 5 7 1 o 425.899 303.172 152.81 1.30611 0.19 11 5 2 o 371.825 271.733 -29.55 1.30595 0.15 0 4 9 o 39.260 52.123 0.00 1.29942 0.01 8 1 9 o 153.036 191.276 -103.37 1.29916 0.06 13 2 5 o 1.165 1.340 36.50 1.29870 0.00 6 4 8 o 33.723 38.499 59.07 1.29861 0.01 14 3 1 o 97.292 93.344 76.15 1.30447 0.04 9 6 1 o 76.470 74.209 -3.24 1.30440 0.03 10 1 8 o 0.866 0.950 47.63 1.29835 0.00 1 4 9 o 37.260 34.037 -143.24 1.29670 0.01 5 1 10 o 80.542 73.533 -55.23 1.29670 0.03 13 4 0 o 133.208 183.820 -90.00 1.30249 0.03 9 5 5 o 42.190 35.385 107.79 1.29474 0.02 10 5 4 o 46.880 39.691 -127.72 1.29447 0.02 13 4 1 o 132.138 121.197 -30.45 1.29676 0.05 _reflns_number_total 787 _reflns_limit_h_min 0 _reflns_limit_h_max 15 _reflns_limit_k_min 0 _reflns_limit_k_max 7 _reflns_limit_l_min 0 _reflns_limit_l_max 10 _reflns_d_resolution_high 1.294 _reflns_d_resolution_low 11.392 _vrf_CELLV02_global ; The cell volume s.u. is calculated within the GSAS package - the slight difference arises due to the absence of the correlation matrix in the IUCr calculation. ; _vrf_PLAT413_global ; The hydrogen atoms were generated at the chemically suitable positions and their positions were confirmed as chemically and crystallographically reasonable. ; _vrf_PLAT731_global ; The s.u.s were calculated calculated within the GSAS package - the slight difference arises due to the absence of the correlation matrix in the IUCr calculation. ; #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#