#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 23/10/2008' # 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 'T Baikie' _publ_contact_author_address ; School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore, 639798 ; _publ_contact_author_email 'tbaikie@ntu.edu.sg' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'American Mineralogist' _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; A Multi-Domain Brazilian Apatite Gem: Implications for Technological Materials ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'Tom Baikie' ; Division of Materials Science & Engineering, Nanyang Technological University, Singapore ; 'Martin Schreyer' ;Institute of Chemical Engineering Sciences (ICES), Agency for Science, Technology and Research (A*Star), 1 Pesek Road, Jurong Island, 627833, Singapore ; 'Chui Ling Wong' ;Division of Materials Science & Engineering, Nanyang Technological University, Singapore ; 'Stevin S. Pramana' ;Division of Materials Science & Engineering, Nanyang Technological University, Singapore ; 'Wim T. Klooster' ;Division of Materials Science & Engineering, Nanyang Technological University, Singapore ; 'Cristiano Ferraris' ;Laboratoire de Mineralogie, USM 201, Museum National d'histoire naturelle, CP 52, 61 Rue Buffon, 75005, Paris, France ; 'Garry J. McIntyre' ;The Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234, Australia ; 'T. J. White' ;Electron Microscopy Unit, Australian National University, Research School of Biology, GPO Box 475 Canberra, ACT 2601 Australia ; #======================================================================= data_(I) #======================================================================= # 4. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ca5 F0.73 O12.27 P3' _chemical_formula_weight 503.50 _chemical_melting_point 'not measured' #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' _symmetry_space_group_name_Hall '-P 6c' _symmetry_Int_Tables_number 176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 x,y,-z+1/2 11 -y,x-y,-z+1/2 12 -x+y,-x,-z+1/2 _cell_length_a 9.3687(2) _cell_length_b 9.3687(2) _cell_length_c 6.8739(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 522.51(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8078 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 30.51 _cell_measurement_temperature 100 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.200 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 499.5 _exptl_absorpt_coefficient_mu 3.106 _exptl_crystal_description 'regular' _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_size_rad ? _exptl_crystal_colour 'blue under sunlight' _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ;'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. ' ; _exptl_absorpt_correction_T_min 0.4226 _exptl_absorpt_correction_T_max 1 #======================================================================= # 6. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method \w/2\q _diffrn_reflns_number 8078 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 30.51 _diffrn_reflns_theta_full 30 _diffrn_measured_fraction_theta_max 0.94 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0296 _diffrn_reflns_av_sigmaI/netI 0.0107 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _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 ? ? ? #======================================================================= # 7. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 551 _reflns_number_gt 542 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0198 _refine_ls_wR_factor_gt 0.0642 _refine_ls_R_factor_all 0.0200 _refine_ls_wR_factor_ref 0.0643 _refine_ls_goodness_of_fit_ref 1.56 _refine_ls_goodness_of_fit_gt 1.57 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 551 _refine_ls_number_parameters 40 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0004I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0050 _refine_ls_shift/su_mean 0.0021 _refine_diff_density_max 0.44 _refine_diff_density_min -0.24 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 10400(500) _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 Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 8. 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_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ca1 Ca 0.333333 0.666667 0.00111(5) Uani 0.00774(16) 4 1 d . . . Ca2 Ca 0.24293(4) -0.00716(4) 0.25 Uani 0.00725(18) 6 1 d . . . P1 P 0.39852(6) 0.36890(6) 0.25 Uani 0.0057(2) 6 1 d . . . O1 O 0.32624(17) 0.48413(15) 0.25 Uani 0.0081(5) 6 1 d . . . O2 O 0.58796(17) 0.46605(16) 0.25 Uani 0.0109(5) 6 1 d . . . O3 O 0.34215(12) 0.25649(10) 0.07012(12) Uani 0.0129(4) 12 1 d . . . F F 0 0 0.25 Uiso 0.0101(8) 2 0.730(10) d . . . O4 O 0 0 0.305 Uiso 0.0101(8) 4 0.135(5) 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 Ca1 Ca 0.0091(2) 0.0091(2) 0.0051(2) 0.00453(10) 0 0 Ca2 Ca 0.0080(2) 0.0066(2) 0.0070(2) 0.00355(16) 0 0 P1 P 0.0066(3) 0.0058(3) 0.0056(2) 0.00381(19) 0 0 O1 O 0.0099(6) 0.0072(6) 0.0092(5) 0.0057(5) 0 0 O2 O 0.0069(6) 0.0084(6) 0.0172(6) 0.0037(5) 0 0 O3 O 0.0216(5) 0.0110(5) 0.0094(4) 0.0106(4) -0.0064(4) -0.0035(3) #======================================================================= # 9. 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 Ca1 O1 . . 2.3963(11) ? Ca1 O1 . 2_665 2.3963(9) ? Ca1 O1 . 3_565 2.3963(16) ? Ca1 O2 . 4_664 2.4466(13) ? Ca1 O2 . 5_564 2.4466(12) ? Ca1 O2 . 6_554 2.4466(15) ? Ca1 O3 . 7_665 2.7951(11) ? Ca1 O3 . 8_565 2.7951(16) ? Ca1 O3 . 9_555 2.7951(9) ? Ca2 O1 . 3_555 2.6813(17) ? Ca2 O2 . 2_655 2.3663(14) ? Ca2 O3 . . 2.4896(10) ? Ca2 O3 . 5_555 2.3436(10) ? Ca2 O3 . 8_555 2.3436(10) ? Ca2 O3 . 10_555 2.4896(10) ? Ca2 F . . 2.3102(4) ? Ca2 O4 . . 2.3409(4) ? Ca2 O4 . 10_555 2.3409(4) ? P1 O1 . . 1.5346(19) ? P1 O2 . . 1.5372(14) ? P1 O3 . . 1.5364(9) ? P1 O3 . 10_555 1.5364(9) ? O1 O1 . 2_665 2.906(2) ? O1 O1 . 3_565 2.906(3) ? O1 O2 . . 2.541(3) ? O1 O3 . . 2.5332(18) ? O1 O3 . 6_555 2.9485(13) ? O1 O3 . 9_555 2.9485(13) ? O1 O3 . 10_555 2.5332(18) ? O2 O3 . . 2.4830(12) ? O2 O3 . 3_665 2.9349(16) ? O2 O3 . 10_555 2.4830(12) ? O2 O3 . 12_665 2.9349(16) ? O3 O3 . 10_555 2.4730(12) ? F O4 . . 0.3781 ? F O4 . 10_555 0.3781 ? O4 O4 . 7_556 2.6808 ? O4 O4 . 10_555 0.7561 ? 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 O1 Ca1 O1 . . 2_665 74.66(5) ? O1 Ca1 O1 . . 3_565 74.66(6) ? O1 Ca1 O2 . . 4_664 92.80(4) ? O1 Ca1 O2 . . 5_564 154.55(6) ? O1 Ca1 O2 . . 6_554 124.00(4) ? O1 Ca1 O3 . . 7_665 86.98(4) ? O1 Ca1 O3 . . 8_565 142.26(4) ? O1 Ca1 O3 . . 9_555 68.72(3) ? O1 Ca1 O1 2_665 . 3_565 74.66(4) ? O1 Ca1 O2 2_665 . 4_664 124.00(5) ? O1 Ca1 O2 2_665 . 5_564 92.80(4) ? O1 Ca1 O2 2_665 . 6_554 154.55(7) ? O1 Ca1 O3 2_665 . 7_665 68.72(4) ? O1 Ca1 O3 2_665 . 8_565 86.98(6) ? O1 Ca1 O3 2_665 . 9_555 142.26(4) ? O1 Ca1 O2 3_565 . 4_664 154.55(4) ? O1 Ca1 O2 3_565 . 5_564 124.00(6) ? O1 Ca1 O2 3_565 . 6_554 92.80(5) ? O1 Ca1 O3 3_565 . 7_665 142.26(4) ? O1 Ca1 O3 3_565 . 8_565 68.72(4) ? O1 Ca1 O3 3_565 . 9_555 86.98(4) ? O2 Ca1 O2 4_664 . 5_564 75.72(5) ? O2 Ca1 O2 4_664 . 6_554 75.72(6) ? O2 Ca1 O3 4_664 . 7_665 56.08(3) ? O2 Ca1 O3 4_664 . 8_565 124.50(4) ? O2 Ca1 O3 4_664 . 9_555 67.72(4) ? O2 Ca1 O2 5_564 . 6_554 75.72(4) ? O2 Ca1 O3 5_564 . 7_665 67.72(5) ? O2 Ca1 O3 5_564 . 8_565 56.08(5) ? O2 Ca1 O3 5_564 . 9_555 124.50(3) ? O2 Ca1 O3 6_554 . 7_665 124.50(4) ? O2 Ca1 O3 6_554 . 8_565 67.72(5) ? O2 Ca1 O3 6_554 . 9_555 56.08(4) ? O3 Ca1 O3 7_665 . 8_565 117.00(3) ? O3 Ca1 O3 7_665 . 9_555 117.00(4) ? O3 Ca1 O3 8_565 . 9_555 117.00(4) ? O1 Ca2 O2 3_555 . 2_655 101.18(7) ? O1 Ca2 O3 3_555 . . 149.49(2) ? O1 Ca2 O3 3_555 . 5_555 71.50(4) ? O1 Ca2 O3 3_555 . 8_555 71.50(4) ? O1 Ca2 O3 3_555 . 10_555 149.49(2) ? O1 Ca2 F 3_555 . . 106.53(5) ? O1 Ca2 O4 3_555 . . 106.31(5) ? O1 Ca2 O4 3_555 . 10_555 106.31(5) ? O2 Ca2 O3 2_655 . . 74.32(5) ? O2 Ca2 O3 2_655 . 5_555 86.04(3) ? O2 Ca2 O3 2_655 . 8_555 86.04(3) ? O2 Ca2 O3 2_655 . 10_555 74.32(5) ? O2 Ca2 F 2_655 . . 152.29(6) ? O2 Ca2 O4 2_655 . . 150.89(5) ? O2 Ca2 O4 2_655 . 10_555 150.89(5) ? O3 Ca2 O3 . . 5_555 136.53(4) ? O3 Ca2 O3 . . 8_555 78.06(4) ? O3 Ca2 O3 . . 10_555 59.56(3) ? O3 Ca2 F . . . 81.71(3) ? O3 Ca2 O4 . . . 86.44(3) ? O3 Ca2 O4 . . 10_555 77.14(3) ? O3 Ca2 O3 5_555 . 8_555 139.74(6) ? O3 Ca2 O3 5_555 . 10_555 78.06(4) ? O3 Ca2 F 5_555 . . 102.59(3) ? O3 Ca2 O4 5_555 . . 93.64(3) ? O3 Ca2 O4 5_555 . 10_555 111.51(3) ? O3 Ca2 O3 8_555 . 10_555 136.53(4) ? O3 Ca2 F 8_555 . . 102.59(3) ? O3 Ca2 O4 8_555 . . 111.51(3) ? O3 Ca2 O4 8_555 . 10_555 93.64(3) ? O3 Ca2 F 10_555 . . 81.71(3) ? O3 Ca2 O4 10_555 . . 77.14(3) ? O3 Ca2 O4 10_555 . 10_555 86.44(3) ? F Ca2 O4 . . . 9.2943(18) ? F Ca2 O4 . . 10_555 9.2943(18) ? O4 Ca2 O4 . . 10_555 18.589(4) ? O1 P1 O2 . . . 111.62(8) ? O1 P1 O3 . . . 111.15(6) ? O1 P1 O3 . . 10_555 111.15(6) ? O2 P1 O3 . . . 107.77(6) ? O2 P1 O3 . . 10_555 107.77(6) ? O3 P1 O3 . . 10_555 107.18(5) ? Ca1 O1 Ca1 . . 10_555 91.11(5) ? Ca1 O1 Ca2 . . 2_555 101.85(5) ? Ca1 O1 P1 . . . 129.61(5) ? Ca1 O1 O1 . . 2_665 52.67(3) ? Ca1 O1 O1 . . 3_565 52.67(4) ? Ca1 O1 O2 . . . 111.36(4) ? Ca1 O1 O3 . . . 105.07(2) ? Ca1 O1 O3 . . 6_555 126.65(8) ? Ca1 O1 O3 . . 9_555 62.05(3) ? Ca1 O1 O3 . . 10_555 163.13(6) ? Ca1 O1 Ca2 10_555 . 2_555 101.85(5) ? Ca1 O1 P1 10_555 . . 129.61(5) ? Ca1 O1 O1 10_555 . 2_665 52.67(3) ? Ca1 O1 O1 10_555 . 3_565 52.67(4) ? Ca1 O1 O2 10_555 . . 111.36(4) ? Ca1 O1 O3 10_555 . . 163.13(6) ? Ca1 O1 O3 10_555 . 6_555 62.05(3) ? Ca1 O1 O3 10_555 . 9_555 126.65(8) ? Ca1 O1 O3 10_555 . 10_555 105.07(2) ? Ca2 O1 P1 2_555 . . 97.38(5) ? Ca2 O1 O1 2_555 . 2_665 137.06(8) ? Ca2 O1 O1 2_555 . 3_565 77.06(5) ? Ca2 O1 O2 2_555 . . 131.60(7) ? Ca2 O1 O3 2_555 . . 79.77(4) ? Ca2 O1 O3 2_555 . 6_555 48.92(3) ? Ca2 O1 O3 2_555 . 9_555 48.92(3) ? Ca2 O1 O3 2_555 . 10_555 79.77(4) ? P1 O1 O1 . . 2_665 125.57(8) ? P1 O1 O1 . . 3_565 174.43(7) ? P1 O1 O3 . . 6_555 100.91(5) ? P1 O1 O3 . . 9_555 100.91(5) ? O1 O1 O1 2_665 . 3_565 60.00(5) ? O1 O1 O2 2_665 . . 91.34(6) ? O1 O1 O3 2_665 . . 135.41(5) ? O1 O1 O3 2_665 . 6_555 114.14(5) ? O1 O1 O3 2_665 . 9_555 114.14(5) ? O1 O1 O3 2_665 . 10_555 135.41(5) ? O1 O1 O2 3_565 . . 151.34(6) ? O1 O1 O3 3_565 . . 142.47(5) ? O1 O1 O3 3_565 . 6_555 75.50(5) ? O1 O1 O3 3_565 . 9_555 75.50(5) ? O1 O1 O3 3_565 . 10_555 142.47(5) ? O2 O1 O3 . . . 58.60(5) ? O2 O1 O3 . . 6_555 121.03(5) ? O2 O1 O3 . . 9_555 121.03(5) ? O2 O1 O3 . . 10_555 58.60(5) ? O3 O1 O3 . . 6_555 109.75(5) ? O3 O1 O3 . . 9_555 67.01(4) ? O3 O1 O3 . . 10_555 58.43(5) ? O3 O1 O3 6_555 . 9_555 96.54(5) ? O3 O1 O3 6_555 . 10_555 67.01(4) ? O3 O1 O3 9_555 . 10_555 109.75(5) ? Ca1 O2 Ca1 4_665 . 7_665 89.74(6) ? Ca1 O2 Ca2 4_665 . 3_665 113.77(4) ? Ca1 O2 P1 4_665 . . 104.55(5) ? Ca1 O2 O1 4_665 . . 125.45(4) ? Ca1 O2 O3 4_665 . . 110.22(5) ? Ca1 O2 O3 4_665 . 3_665 97.00(6) ? Ca1 O2 O3 4_665 . 10_555 69.08(4) ? Ca1 O2 O3 4_665 . 12_665 61.80(3) ? Ca1 O2 Ca2 7_665 . 3_665 113.77(4) ? Ca1 O2 P1 7_665 . . 104.55(5) ? Ca1 O2 O1 7_665 . . 125.45(4) ? Ca1 O2 O3 7_665 . . 69.08(4) ? Ca1 O2 O3 7_665 . 3_665 61.80(3) ? Ca1 O2 O3 7_665 . 10_555 110.22(5) ? Ca1 O2 O3 7_665 . 12_665 97.00(6) ? Ca2 O2 P1 3_665 . . 124.58(10) ? Ca2 O2 O1 3_665 . . 90.42(7) ? Ca2 O2 O3 3_665 . . 135.88(7) ? Ca2 O2 O3 3_665 . 3_665 54.76(4) ? Ca2 O2 O3 3_665 . 10_555 135.88(7) ? Ca2 O2 O3 3_665 . 12_665 54.76(4) ? P1 O2 O3 . . 3_665 154.63(3) ? P1 O2 O3 . . 12_665 154.63(3) ? O1 O2 O3 . . . 60.55(5) ? O1 O2 O3 . . 3_665 134.74(6) ? O1 O2 O3 . . 10_555 60.55(5) ? O1 O2 O3 . . 12_665 134.74(6) ? O3 O2 O3 . . 3_665 123.01(3) ? O3 O2 O3 . . 10_555 59.73(4) ? O3 O2 O3 . . 12_665 164.67(9) ? O3 O2 O3 3_665 . 10_555 164.67(9) ? O3 O2 O3 3_665 . 12_665 49.83(3) ? O3 O2 O3 10_555 . 12_665 123.01(3) ? Ca1 O3 Ca2 7_665 . . 99.26(4) ? Ca1 O3 Ca2 7_665 . 6_554 99.96(4) ? Ca1 O3 P1 7_665 . . 90.44(5) ? Ca1 O3 O1 7_665 . . 112.52(4) ? Ca1 O3 O1 7_665 . 5_554 49.23(3) ? Ca1 O3 O2 7_665 . . 54.85(4) ? Ca1 O3 O2 7_665 . 2_655 50.48(3) ? Ca1 O3 O3 7_665 . 10_555 100.09(4) ? Ca2 O3 Ca2 . . 6_554 117.89(3) ? Ca2 O3 P1 . . . 96.33(4) ? Ca2 O3 O1 . . . 116.29(4) ? Ca2 O3 O1 . . 5_554 93.61(5) ? Ca2 O3 O2 . . . 106.01(5) ? Ca2 O3 O2 . . 2_655 50.92(3) ? Ca2 O3 O3 . . 10_555 60.22(3) ? Ca2 O3 P1 6_554 . . 141.62(7) ? Ca2 O3 O1 6_554 . . 109.21(5) ? Ca2 O3 O1 6_554 . 5_554 59.58(4) ? Ca2 O3 O2 6_554 . . 132.93(4) ? Ca2 O3 O2 6_554 . 2_655 131.30(5) ? Ca2 O3 O3 6_554 . 10_555 159.87(6) ? P1 O3 O1 . . 5_554 139.56(6) ? P1 O3 O2 . . 2_655 83.16(5) ? O1 O3 O1 . . 5_554 148.62(5) ? O1 O3 O2 . . . 60.86(6) ? O1 O3 O2 . . 2_655 117.54(5) ? O1 O3 O3 . . 10_555 60.78(4) ? O1 O3 O2 5_554 . . 103.53(5) ? O1 O3 O2 5_554 . 2_655 73.19(5) ? O1 O3 O3 5_554 . 10_555 138.27(7) ? O2 O3 O2 . . 2_655 66.72(6) ? O2 O3 O3 . . 10_555 60.13(3) ? O2 O3 O3 2_655 . 10_555 65.08(4) ? Ca2 F Ca2 . . 2_555 120.000(12) ? Ca2 F Ca2 . . 3_555 120.000(17) ? Ca2 F O4 . . . 90 ? Ca2 F O4 . . 10_555 90 ? Ca2 F Ca2 2_555 . 3_555 120.000(17) ? Ca2 F O4 2_555 . . 90 ? Ca2 F O4 2_555 . 10_555 90 ? Ca2 F O4 3_555 . . 90 ? Ca2 F O4 3_555 . 10_555 90 ? O4 F O4 . . 10_555 180.0(5) ? Ca2 O4 Ca2 . . 2_555 117.444(12) ? Ca2 O4 Ca2 . . 3_555 117.444(16) ? Ca2 O4 F . . . 80.7057(18) ? Ca2 O4 O4 . . 7_556 99.2943(18) ? Ca2 O4 O4 . . 10_555 80.7057(18) ? Ca2 O4 Ca2 2_555 . 3_555 117.444(16) ? Ca2 O4 F 2_555 . . 80.706(2) ? Ca2 O4 O4 2_555 . 7_556 99.294(2) ? Ca2 O4 O4 2_555 . 10_555 80.706(2) ? Ca2 O4 F 3_555 . . 80.7057(14) ? Ca2 O4 O4 3_555 . 7_556 99.2943(14) ? Ca2 O4 O4 3_555 . 10_555 80.7057(14) ? F O4 O4 . . 7_556 180.0(5) ? O4 O4 O4 7_556 . 10_555 180.0(5) ? 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 ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. 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 1 0 305.34 274.66 2.02 o -1 2 0 149.98 124.18 0.88 o 0 2 0 709.05 744.39 4.83 o -2 3 0 246.16 240.66 1.59 o -1 3 0 2233.10 2222.69 14.38 o 0 3 0 3741.63 4284.56 26.36 o -3 4 0 3933.24 4429.70 28.90 o -2 4 0 116.88 122.32 1.07 o -1 4 0 1803.87 1890.17 12.05 o 0 4 0 715.73 757.46 4.86 o -4 5 0 4021.05 4187.37 27.08 o -3 5 0 2268.85 2346.21 15.22 o -2 5 0 13.81 17.81 0.36 o -1 5 0 3617.99 3771.25 23.29 o 0 5 0 280.23 269.13 1.96 o -5 6 0 0.56 5.04 0.36 o -4 6 0 3979.62 4066.38 28.81 o -3 6 0 821.05 902.13 6.46 o -2 6 0 251.59 234.79 1.96 o -1 6 0 1639.79 1708.85 12.22 o 0 6 0 500.93 521.59 5.32 o -6 7 0 1746.48 1646.94 19.49 o -5 7 0 1218.74 1235.12 11.27 o -4 7 0 22.09 22.13 0.72 o -3 7 0 738.58 715.95 6.86 o -2 7 0 3864.82 3876.79 33.75 o -1 7 0 2205.24 2223.95 21.89 o 0 7 0 107.66 130.68 2.69 o -7 8 0 4201.03 4162.90 58.96 o -6 8 0 526.60 538.58 8.70 o -5 8 0 1293.89 1283.32 17.56 o -4 8 0 3779.63 3817.13 51.49 o -3 8 0 424.44 434.75 5.88 o -2 8 0 66.11 61.46 1.80 o -1 8 0 325.20 366.52 6.43 o 0 8 0 2717.51 2647.48 38.09 o -8 9 0 11.51 21.77 1.44 o -7 9 0 799.40 783.25 13.26 o -6 9 0 118.19 114.36 3.23 o -5 9 0 115.44 102.15 3.59 o -4 9 0 153.58 165.38 4.13 o -3 9 0 3.47 8.10 1.08 o -2 9 0 1163.78 1143.97 17.36 o -1 9 0 243.51 252.87 5.37 o 0 9 0 1198.19 1192.07 21.26 o -9 10 0 634.80 606.07 11.74 o -8 10 0 353.58 377.00 9.65 o -7 10 0 141.11 143.23 7.36 o -6 10 0 898.41 879.80 19.96 o -5 10 0 1871.61 1859.17 39.59 o -4 10 0 20.29 21.77 1.98 o -3 10 0 1708.68 1637.00 35.08 o -2 10 0 1270.63 1296.41 23.16 o -1 10 0 307.61 292.59 6.62 o 0 10 0 486.04 470.82 9.63 o -10 11 0 1852.70 1870.39 58.12 o -9 11 0 1063.93 1058.78 34.77 o -8 11 0 359.16 365.49 10.01 o -7 11 0 1788.25 1824.25 39.29 o -6 11 0 1463.35 1415.01 31.14 o -5 11 0 102.23 98.99 4.13 o -4 11 0 750.64 736.11 17.39 o -3 11 0 12.20 18.54 2.16 o -2 11 0 120.83 120.70 4.67 o -1 11 0 104.52 109.78 3.77 o 0 11 0 16.79 27.35 2.52 o -10 12 0 1020.24 1003.02 23.34 o -9 12 0 330.85 345.41 9.84 o -8 12 0 378.52 371.56 10.37 o -7 12 0 23.08 25.37 2.52 o -6 12 0 198.91 190.49 6.46 o -5 12 0 943.19 953.92 22.12 o -4 12 0 597.78 604.14 14.96 o -3 12 0 1591.33 1635.53 35.69 o -2 12 0 395.96 374.37 10.19 o -1 12 0 29.06 33.46 2.70 o 0 1 1 139.65 152.36 0.88 o -1 2 1 400.87 399.83 1.90 o 0 2 1 168.82 193.92 1.06 o -2 3 1 2651.57 2704.72 12.15 o -1 3 1 3555.53 3756.76 17.14 o 0 3 1 700.80 817.36 3.79 o -3 4 1 972.44 981.71 4.44 o -2 4 1 613.58 575.79 2.61 o -1 4 1 488.94 591.56 2.81 o 0 4 1 67.10 67.29 0.54 o -4 5 1 130.10 141.29 0.90 o -3 5 1 2604.54 2655.18 12.15 o -2 5 1 2699.32 2801.91 12.70 o -1 5 1 260.27 262.57 1.43 o 0 5 1 894.41 980.93 4.87 o -5 6 1 563.04 589.61 3.71 o -4 6 1 1332.59 1349.87 7.03 o -3 6 1 2209.37 2215.09 11.39 o -2 6 1 335.14 346.08 1.96 o -1 6 1 3486.80 3569.76 19.77 o 0 6 1 19.16 23.75 0.54 o -6 7 1 544.76 548.46 4.61 o -5 7 1 651.66 653.82 4.95 o -4 7 1 102.37 111.08 1.08 o -3 7 1 3210.30 3196.79 20.15 o -2 7 1 1465.57 1433.48 10.50 o -1 7 1 432.19 439.90 3.91 o 0 7 1 4.39 4.68 0.54 o -7 8 1 4.95 3.42 0.54 o -6 8 1 198.63 181.99 1.97 o -5 8 1 6.08 8.82 0.54 o -4 8 1 1131.18 1122.71 9.61 o -3 8 1 158.64 156.33 1.79 o -2 8 1 0.99 3.60 0.54 o -1 8 1 140.90 143.17 1.79 o 0 8 1 48.92 53.40 1.26 o -8 9 1 71.92 72.79 1.80 o -7 9 1 6.87 9.72 0.90 o -6 9 1 744.46 722.00 8.14 o -5 9 1 899.15 894.95 8.46 o -4 9 1 824.41 856.26 9.71 o -3 9 1 2356.13 2277.15 24.17 o -2 9 1 668.91 675.34 7.63 o -1 9 1 128.28 141.28 2.69 o 0 9 1 629.96 607.05 7.64 o -9 10 1 1.64 7.20 1.08 o -8 10 1 580.62 596.02 8.90 o -7 10 1 446.03 417.99 6.60 o -6 10 1 1017.81 996.16 16.74 o -5 10 1 599.11 581.21 10.49 o -4 10 1 10.87 13.32 1.08 o -3 10 1 848.73 896.01 12.74 o -2 10 1 474.97 474.03 7.49 o -1 10 1 329.13 316.28 5.01 o 0 10 1 195.50 184.39 3.77 o -10 11 1 269.25 281.98 5.91 o -9 11 1 1939.04 1923.93 29.17 o -8 11 1 12.01 11.70 1.62 o -7 11 1 3.30 5.58 1.44 o -6 11 1 1217.63 1215.07 22.16 o -5 11 1 918.82 893.41 14.50 o -4 11 1 475.13 458.51 8.39 o -3 11 1 249.21 262.32 4.84 o -2 11 1 61.87 65.09 2.16 o -1 11 1 2533.25 2510.47 33.50 o 0 11 1 56.23 62.58 2.88 o -10 12 1 78.42 88.62 4.67 o -9 12 1 528.26 569.13 11.95 o -8 12 1 452.53 487.87 10.54 o -7 12 1 335.81 377.55 8.59 o -6 12 1 0.05 5.58 1.26 o -5 12 1 370.85 382.86 7.51 o -4 12 1 1.91 4.14 1.26 o -3 12 1 136.15 135.76 3.77 o -2 12 1 178.09 178.02 4.31 o -1 12 1 6.59 12.96 2.70 o 0 0 2 2696.93 2678.06 31.56 o 0 1 2 1055.04 992.64 4.43 o -1 2 2 3192.39 3165.34 15.53 o 0 2 2 2601.46 2586.05 13.73 o -2 3 2 254.67 338.67 1.95 o -1 3 2 928.15 1060.54 5.46 o 0 3 2 313.83 398.58 2.13 o -3 4 2 2286.43 2397.06 11.50 o -2 4 2 4754.08 4751.28 22.40 o -1 4 2 1747.29 1761.39 8.58 o 0 4 2 3862.13 3780.31 19.17 o -4 5 2 14.05 12.95 0.36 o -3 5 2 140.48 144.13 0.90 o -2 5 2 2919.99 2853.86 13.54 o -1 5 2 337.86 351.15 1.96 o 0 5 2 4751.62 4573.92 28.80 o -5 6 2 1165.57 1159.37 8.15 o -4 6 2 366.66 398.14 3.02 o -3 6 2 1026.93 1043.49 7.13 o -2 6 2 522.84 519.12 3.54 o -1 6 2 834.59 822.54 5.79 o 0 6 2 914.90 955.83 6.66 o -6 7 2 773.03 731.04 5.64 o -5 7 2 4481.90 4392.58 30.83 o -4 7 2 2218.16 2165.52 16.66 o -3 7 2 57.36 61.46 0.90 o -2 7 2 857.35 884.25 6.85 o -1 7 2 14.93 19.07 0.54 o 0 7 2 1343.61 1291.27 9.92 o -7 8 2 437.63 433.79 3.92 o -6 8 2 107.59 112.39 1.62 o -5 8 2 3688.67 3569.86 27.94 o -4 8 2 467.67 452.31 3.91 o -3 8 2 3154.42 3109.00 24.12 o -2 8 2 1439.02 1437.80 11.99 o -1 8 2 1796.73 1752.66 15.01 o 0 8 2 4464.27 4366.58 35.47 o -8 9 2 1769.33 1748.25 19.43 o -7 9 2 66.76 60.40 1.44 o -6 9 2 2436.08 2354.32 21.78 o -5 9 2 593.47 602.98 5.51 o -4 9 2 582.47 583.05 5.33 o -3 9 2 1944.70 1957.84 17.91 o -2 9 2 19.16 21.59 0.90 o -1 9 2 114.26 114.40 1.98 o 0 9 2 399.30 409.03 5.54 o -9 10 2 92.70 98.11 2.52 o -8 10 2 1635.97 1614.21 20.57 o -7 10 2 67.01 70.29 1.98 o -6 10 2 34.82 37.41 1.26 o -5 10 2 889.24 901.47 10.61 o -4 10 2 124.33 118.87 2.87 o -3 10 2 12.92 16.74 1.26 o -2 10 2 213.16 205.80 3.76 o -1 10 2 2.94 6.84 0.90 o 0 10 2 72.01 83.05 3.06 o -10 11 2 40.30 48.39 2.16 o -9 11 2 309.74 310.05 4.83 o -8 11 2 354.19 334.63 5.72 o -7 11 2 1.36 3.60 1.08 o -6 11 2 70.57 73.70 2.70 o -5 11 2 73.37 79.27 2.88 o -4 11 2 133.42 140.78 3.41 o -3 11 2 593.97 572.31 8.90 o -2 11 2 312.26 318.27 5.55 o -1 11 2 1813.72 1858.88 28.23 o 0 11 2 22.82 17.27 1.80 o -10 12 2 12.45 14.76 2.16 o -9 12 2 601.57 607.10 12.47 o -8 12 2 1933.48 1942.13 34.42 o -7 12 2 563.09 536.47 11.23 o -6 12 2 718.14 717.33 14.22 o -5 12 2 4.45 8.28 1.62 o -4 12 2 1509.88 1465.09 22.96 o -3 12 2 210.60 221.86 4.48 o -2 12 2 63.40 65.45 3.96 o 0 1 3 87.00 112.89 0.72 o -1 2 3 1229.20 1364.19 6.41 o 0 2 3 1115.77 1216.41 6.46 o -2 3 3 3005.85 2963.89 14.37 o -1 3 3 4835.98 4663.74 23.29 o 0 3 3 510.97 535.90 2.82 o -3 4 3 846.62 844.54 4.53 o -2 4 3 22.90 18.70 0.36 o -1 4 3 1025.86 1047.84 5.53 o 0 4 3 25.84 23.02 0.36 o -4 5 3 721.61 697.47 4.92 o -3 5 3 391.95 365.47 2.84 o -2 5 3 3207.20 3143.06 20.63 o -1 5 3 591.01 563.85 4.06 o 0 5 3 178.46 171.52 1.61 o -5 6 3 49.50 57.34 0.90 o -4 6 3 2881.50 2774.74 20.65 o -3 6 3 299.74 310.48 2.68 o -2 6 3 247.46 241.82 2.32 o -1 6 3 3240.28 3160.84 21.45 o 0 6 3 25.59 26.08 0.54 o -6 7 3 501.43 486.53 4.27 o -5 7 3 625.96 620.96 5.31 o -4 7 3 12.88 14.58 0.54 o -3 7 3 3907.72 3728.03 28.01 o -2 7 3 1529.95 1487.04 11.59 o -1 7 3 14.35 17.81 0.54 o 0 7 3 522.97 509.91 4.62 o -7 8 3 268.00 251.63 2.68 o -6 8 3 157.38 158.39 1.97 o -5 8 3 0.59 1.26 0.36 o -4 8 3 9.92 11.16 0.54 o -3 8 3 243.66 248.28 2.51 o -2 8 3 385.89 373.34 3.39 o -1 8 3 23.26 25.91 0.72 o 0 8 3 79.97 78.71 1.62 o -8 9 3 61.86 64.18 1.44 o -7 9 3 141.82 143.23 2.33 o -6 9 3 22.30 24.83 0.90 o -5 9 3 547.66 540.07 5.34 o -4 9 3 508.63 509.89 5.16 o -3 9 3 974.57 936.17 9.17 o -2 9 3 313.98 312.84 4.29 o -1 9 3 87.33 90.03 1.80 o 0 9 3 692.57 673.89 10.13 o -9 10 3 145.57 146.50 3.41 o -8 10 3 661.50 683.99 8.71 o -7 10 3 105.73 99.16 1.98 o -6 10 3 514.44 521.50 5.70 o -5 10 3 455.23 440.90 5.00 o -4 10 3 3.69 5.76 0.72 o -3 10 3 1613.94 1616.64 19.19 o -2 10 3 697.77 702.00 9.06 o -1 10 3 611.81 591.72 8.37 o 0 10 3 3.74 4.32 0.90 o -10 11 3 531.89 522.95 10.88 o -9 11 3 1650.95 1614.86 23.07 o -8 11 3 11.87 16.38 1.26 o -7 11 3 88.56 92.01 2.16 o -6 11 3 426.64 425.11 5.72 o -5 11 3 1146.98 1148.29 15.51 o -4 11 3 338.34 341.37 6.08 o -3 11 3 2.12 4.50 1.08 o -2 11 3 287.59 303.75 5.73 o -1 11 3 3263.26 3278.80 56.29 o -9 12 3 428.08 453.88 9.65 o -8 12 3 207.76 212.00 5.74 o -7 12 3 27.45 36.88 2.52 o -6 12 3 4.72 7.56 1.44 o -5 12 3 6.70 11.88 1.44 o -4 12 3 0.32 1.08 1.08 < -3 12 3 109.66 116.06 5.03 o 0 0 4 5697.91 5547.90 79.56 o 0 1 4 312.35 333.39 1.78 o -1 2 4 194.51 209.80 1.25 o 0 2 4 49.20 44.56 0.36 o -2 3 4 1485.67 1520.15 7.84 o -1 3 4 873.98 849.98 4.71 o 0 3 4 4172.83 3927.88 22.59 o -3 4 4 126.73 121.21 1.26 o -2 4 4 0.33 3.96 0.36 o -1 4 4 232.62 233.22 1.79 o 0 4 4 376.79 373.61 2.85 o -4 5 4 3595.20 3468.42 24.19 o -3 5 4 979.14 929.20 6.82 o -2 5 4 94.27 89.58 1.08 o -1 5 4 2400.94 2325.77 16.73 o 0 5 4 943.54 907.40 6.84 o -5 6 4 7.05 10.98 0.54 o -4 6 4 2441.61 2372.36 17.50 o -3 6 4 980.64 965.08 7.54 o -2 6 4 1648.45 1612.07 12.06 o -1 6 4 2409.24 2303.11 17.22 o 0 6 4 756.66 742.69 6.19 o -6 7 4 2313.98 2162.50 17.21 o -5 7 4 6.96 8.28 0.54 o -4 7 4 67.76 72.43 1.08 o -3 7 4 656.92 626.38 5.14 o -2 7 4 1300.57 1287.22 10.12 o -1 7 4 1299.34 1251.56 10.31 o 0 7 4 0.04 1.80 0.54 o -7 8 4 3828.83 3670.80 33.38 o -6 8 4 1204.62 1142.04 10.18 o -5 8 4 860.63 829.64 7.42 o -4 8 4 4057.60 3873.31 31.01 o -3 8 4 459.14 446.00 4.46 o -2 8 4 5.37 7.20 0.54 o -1 8 4 220.48 221.68 3.05 o 0 8 4 1780.44 1733.16 17.19 o -8 9 4 138.35 139.68 2.51 o -7 9 4 425.48 429.58 4.64 o -6 9 4 0.65 0.90 0.54 < -5 9 4 30.75 29.32 0.90 o -4 9 4 0.13 0.90 0.36 < -3 9 4 54.70 55.20 1.26 o -2 9 4 924.29 890.61 9.37 o -1 9 4 56.74 57.54 1.44 o 0 9 4 728.76 721.36 8.70 o -9 10 4 265.80 245.45 5.37 o -8 10 4 86.13 91.66 1.80 o -7 10 4 182.05 187.66 2.87 o -6 10 4 488.18 470.06 5.17 o -5 10 4 554.27 563.53 6.06 o -4 10 4 95.43 94.87 1.62 o -3 10 4 905.00 874.36 10.27 o -2 10 4 874.57 886.96 10.45 o -1 10 4 456.57 429.08 7.14 o 0 10 4 240.33 235.37 5.92 o -9 11 4 1271.34 1216.71 27.11 o -8 11 4 0.88 2.88 1.08 < -7 11 4 1670.70 1672.93 19.39 o -6 11 4 1017.65 1002.31 10.78 o -5 11 4 230.49 229.47 3.59 o -4 11 4 817.73 818.11 11.18 o -3 11 4 0.42 0.00 1.08 < -2 11 4 46.48 51.26 3.24 o -8 12 4 390.85 402.15 10.37 o -7 12 4 0.65 0.72 1.26 < -6 12 4 201.30 198.76 9.15 o -5 12 4 437.05 452.21 12.15 o 0 1 5 57.66 53.72 0.54 o -1 2 5 301.75 277.75 1.78 o 0 2 5 214.36 197.48 1.43 o -2 3 5 1566.18 1561.82 8.76 o -1 3 5 3097.74 2991.16 16.78 o 0 3 5 129.36 131.83 1.08 o -3 4 5 530.08 528.60 3.73 o -2 4 5 480.45 443.39 3.38 o -1 4 5 257.15 222.96 1.97 o 0 4 5 120.88 116.11 1.26 o -4 5 5 38.32 38.84 0.72 o -3 5 5 2009.54 1895.07 12.98 o -2 5 5 1258.56 1250.09 9.59 o -1 5 5 95.37 89.08 1.08 o 0 5 5 615.41 578.60 5.15 o -5 6 5 420.93 416.77 3.75 o -4 6 5 703.18 703.58 5.31 o -3 6 5 1589.19 1524.91 11.27 o -2 6 5 111.02 108.45 1.26 o -1 6 5 2464.18 2368.06 20.72 o 0 6 5 13.42 13.86 0.72 o -6 7 5 212.03 203.61 2.69 o -5 7 5 428.26 404.79 3.92 o -4 7 5 72.84 69.37 1.08 o -3 7 5 1646.45 1576.36 13.02 o -2 7 5 807.40 771.93 7.43 o -1 7 5 326.54 318.82 3.58 o 0 7 5 26.43 29.68 1.08 o -7 8 5 9.75 12.60 0.72 o -6 8 5 114.70 111.17 1.62 o -5 8 5 5.20 8.10 0.54 o -4 8 5 875.74 851.69 7.78 o -3 8 5 67.33 70.47 1.26 o -2 8 5 29.18 31.30 0.90 o -1 8 5 138.67 138.96 2.15 o 0 8 5 15.14 16.56 0.90 o -8 9 5 60.76 68.51 1.80 o -7 9 5 0.64 2.88 0.54 o -6 9 5 743.14 727.19 6.57 o -5 9 5 657.25 651.84 6.22 o -4 9 5 603.89 600.88 6.05 o -3 9 5 1770.69 1713.76 16.36 o -2 9 5 534.97 549.39 6.24 o -1 9 5 77.68 85.56 1.80 o 0 9 5 354.23 341.86 5.55 o -9 10 5 1.17 1.80 0.90 < -8 10 5 369.62 391.50 6.62 o -7 10 5 412.74 412.27 5.90 o -6 10 5 722.14 733.74 8.00 o -5 10 5 410.15 392.42 4.65 o -4 10 5 6.22 9.36 0.90 o -3 10 5 434.38 433.72 6.61 o -2 10 5 256.15 262.71 4.66 o -1 10 5 167.08 163.69 5.56 o -8 11 5 12.54 11.34 1.80 o -7 11 5 0.23 2.34 0.72 o -6 11 5 1087.90 1114.74 13.60 o -5 11 5 615.11 607.70 8.01 o -4 11 5 314.20 317.97 9.13 o -3 11 5 215.34 237.63 10.58 o 0 0 6 7194.12 6704.87 77.93 o 0 1 6 549.70 550.09 3.37 o -1 2 6 4116.38 3938.77 24.13 o 0 2 6 256.36 267.07 1.97 o -2 3 6 257.59 249.04 1.97 o -1 3 6 23.82 26.26 0.54 o 0 3 6 51.29 48.90 0.72 o -3 4 6 2800.62 2685.56 17.65 o -2 4 6 2973.51 2870.79 19.06 o -1 4 6 17.07 19.79 0.54 o 0 4 6 1731.68 1672.79 11.76 o -4 5 6 96.06 90.90 1.26 o -3 5 6 1.41 1.80 0.36 o -2 5 6 799.32 780.12 6.19 o -1 5 6 435.94 428.74 4.10 o 0 5 6 1735.02 1669.22 15.61 o -5 6 6 464.12 449.07 4.46 o -4 6 6 508.81 501.31 4.28 o -3 6 6 1394.64 1367.95 11.36 o -2 6 6 60.96 55.55 1.08 o -1 6 6 60.37 60.41 1.26 o 0 6 6 1372.02 1314.58 12.44 o -6 7 6 88.59 87.33 1.62 o -5 7 6 1122.40 1119.57 9.86 o -4 7 6 651.55 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