#------------------------------------------------------------------------------ #$Date: 2021-02-05 16:55:00 +0200 (Fri, 05 Feb 2021) $ #$Revision: 261805 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559801.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1559801 loop_ _publ_author_name 'Giacobbe, Carlotta' 'Di Giuseppe, Dario' 'Zoboli, Alessandro' 'Lassinantti Gualtieri, Magdalena' 'Bonasoni, Paola' 'Moliterni, Anna' 'Corriero, Nicola' 'Altomare, Angela' 'Wright, Jonathan' 'Gualtieri, Alessandro F.' _publ_section_title ; Crystal structure determination of a lifelong biopersistent asbestos fibre using single-crystal synchrotron X-ray micro-diffraction ; _journal_issue 1 _journal_name_full IUCrJ _journal_page_first 76 _journal_page_last 86 _journal_paper_doi 10.1107/S2052252520015079 _journal_volume 8 _journal_year 2021 _chemical_formula_sum 'Al0.17 Ca0.18 F0.08 Fe5.4 H1.92 Mg1.25 O23.92 Si8' _chemical_formula_weight 954.66 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-03-28 # Formatted by publCIF ; _cell_angle_alpha 90 _cell_angle_beta 101.883(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.54396(20) _cell_length_b 18.2455(4) _cell_length_c 5.32660(12) _cell_measurement_reflns_used 1070 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14.78 _cell_measurement_theta_min 1.72 _cell_volume 907.67(3) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.934 _diffrn_measured_fraction_theta_max 0.939 _diffrn_measurement_device_type 'ID11 diffractometer' _diffrn_measurement_method 'phi scan' _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.30909 _diffrn_reflns_av_R_equivalents 0.0296 _diffrn_reflns_av_unetI/netI 0.0119 _diffrn_reflns_Laue_measured_fraction_full 0.950 _diffrn_reflns_Laue_measured_fraction_max 0.939 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 7498 _diffrn_reflns_point_group_measured_fraction_full 0.950 _diffrn_reflns_point_group_measured_fraction_max 0.939 _diffrn_reflns_theta_full 10.688 _diffrn_reflns_theta_max 11.886 _diffrn_reflns_theta_min 1.699 _diffrn_source synchrotron _diffrn_standards_interval_time 0.0 _diffrn_standards_number 1089 _exptl_absorpt_coefficient_mu 0.5 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SCALE3 ABSPACK; Oxford Diffraction, (2006)' _exptl_crystal_colour 'pale green' _exptl_crystal_density_diffrn 3.493 _exptl_crystal_description needle _exptl_crystal_F_000 934.5 _exptl_crystal_size_max 0.001 _exptl_crystal_size_mid 0.001 _exptl_crystal_size_min 0.001 _exptl_transmission_factor_max 0.97 _exptl_transmission_factor_min 0.91 _refine_diff_density_max 1.275 _refine_diff_density_min -0.953 _refine_diff_density_rms 0.234 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.296 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 107 _refine_ls_number_reflns 1089 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.293 _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0450 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+17.3651P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1570 _refine_ls_wR_factor_ref 0.1589 _reflns_Friedel_coverage 0.000 _reflns_number_gt 986 _reflns_number_total 1089 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ro5022.cif _cod_data_source_block I _cod_depositor_comments 'Adding full bibliography for 1559801--1559803.cif.' _cod_original_sg_symbol_H-M 'C 2/m' _cod_original_formula_sum 'Ca0.18 Fe5.40 Al0.17 Mg1.25 Si8 O23.92 F0.08 H1.92' _cod_database_code 1559801 _publcif_datablock.id {f36309ef-3c22-480d-ba1a-fb7336d765c7} _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 1.000 _shelx_estimated_absorpt_t_max 1.000 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL - dataset n. 1 new extraction CELL 0.30909 9.543962 18.245498 5.326595 90.000 101.8825 90.000 ZERR 2.00 0.000195 0.000371 0.000123 0.000 0.0023 0.000 LATT 7 SYMM - X, Y, - Z SFAC O SI FE MG AL CA F H DISP $O -0.000865406 0.000939691 0.91823 DISP $SI 0.0101502 0.0123224 2.40542 DISP $FE 0.1190 0.1737 12.22621 DISP $MG 0.00412301 0.00606447 1.65352 DISP $Al 0.00725419 0.00877979 1.94992 DISP $Ca 0.0502 0.0583 6.13204 DISP $F -0.000216539 0.00162418 1.00198 DISP $H 0.00000000 0.0000000214 1.265918 UNIT 47.83608 16 10.7945 2.49168 0.3465 0.3674 0.16392 3.83608 MERG 2 omit 0 4 0 omit 2 2 0 omit 2 4 0 omit 0 6 0 omit 3 1 0 omit 4 4 0 omit 2 8 0 omit 5 3 0 omit 3 3 0 omit 2 6 0 omit 3 5 0 omit 0 8 0 omit 3 7 0 omit 1 9 0 omit 4 6 0 omit 0 10 0 omit 5 1 0 omit 1 11 0 omit 4 8 0 omit 6 0 0 omit 0 12 0 omit 3 11 0 omit 2 12 0 omit 7 1 0 omit 7 3 0 omit 0 14 0 omit 6 8 0 omit 4 12 0 omit 8 0 0 omit 0 16 0 omit 8 4 0 omit 5 13 0 omit 2 16 0 omit 7 9 0 omit 8 6 0 omit 6 12 0 omit 9 1 0 omit 8 8 0 omit 7 11 0 omit 5 15 0 omit 7 13 0 omit 9 7 0 omit 10 0 0 omit 8 12 0 omit 6 16 0 omit -2 0 6 omit 9 11 0 omit 11 1 0 omit 10 8 0 omit 8 16 0 omit 10 12 0 omit 1 23 0 omit 11 11 0 omit 3 23 0 omit 0 24 0 omit 9 9 0 omit 0 22 0 rem SUMP 0.5 0.0005 0.5 2 0.5 3 SUMP 0.5 0.0005 0.5 4 0.5 5 SUMP 0.25 0.0005 0.25 6 0.25 7 SUMP 0.5 0.0005 0.5 8 0.5 9 sump 0.5 0.0005 0.5 10 0.5 11 exyz FE1 MG1 eadp FE1 MG1 exyz FE2 MG2 eadp FE2 MG2 exyz FE3 al3 eadp FE3 al3 exyz FE4 CA4 eadp FE4 CA4 exyz o3 f3 eadp o3 f3 FMAP 2 SIZE 0.001 0.001 0.001 ACTA CONF bond $H Htab L.S. 15 WGHT 0.058100 17.365097 FVAR 0.24760 0.76252 0.23749 0.61458 0.38543 0.82677 0.17325 FVAR 0.90814 0.09185 0.95902 0.04098 FE1 3 0.000000 0.085347 0.500000 20.50000 0.01420 0.01211 = 0.01099 0.00000 0.00559 0.00000 MG1 4 0.000000 0.085347 0.500000 30.50000 0.01420 0.01211 = 0.01099 0.00000 0.00559 0.00000 FE2 3 0.000000 0.178886 0.000000 40.50000 0.01199 0.00943 = 0.01064 0.00000 0.00368 0.00000 MG2 4 0.000000 0.178886 0.000000 50.50000 0.01199 0.00943 = 0.01064 0.00000 0.00368 0.00000 FE3 3 0.000000 0.000000 0.000000 60.25000 0.01664 0.01097 = 0.01250 0.00000 0.00227 0.00000 AL3 5 0.000000 0.000000 0.000000 70.25000 0.01664 0.01097 = 0.01250 0.00000 0.00227 0.00000 FE4 3 0.000000 0.258607 0.500000 80.50000 0.01448 0.01689 = 0.01225 0.00000 0.00582 0.00000 CA4 6 0.000000 0.258607 0.500000 90.50000 0.01448 0.01689 = 0.01225 0.00000 0.00582 0.00000 SI1 2 0.287169 0.083687 0.270290 11.00000 0.00971 0.00824 = 0.00986 -0.00039 0.00316 -0.00117 SI2 2 0.297705 0.167602 0.776233 11.00000 0.01068 0.00936 = 0.00902 0.00025 0.00335 -0.00101 O1 1 0.114355 0.087803 0.207721 11.00000 0.01145 0.01345 = 0.01076 0.00043 0.00319 0.00090 O2 1 0.124714 0.172730 0.713559 11.00000 0.00941 0.01691 = 0.01143 0.00101 0.00338 -0.00069 O3 1 0.110030 0.000000 0.707334 100.50000 0.02069 0.01662 = 0.01324 0.00000 0.00579 0.00000 F3 7 0.110030 0.000000 0.707334 110.50000 0.02069 0.01662 = 0.01324 0.00000 0.00579 0.00000 rem H da fourier difference, affinato liberamente H3 8 0.212903 0.000000 0.715321 100.50000 -1.20000 O4 1 0.381401 0.243584 0.769620 11.00000 0.01747 0.01131 = 0.01421 0.00135 0.00362 -0.00505 O5 1 0.349954 0.128557 0.055335 11.00000 0.01226 0.01437 = 0.01400 0.00423 0.00345 -0.00068 O6 1 0.350407 0.120203 0.549373 11.00000 0.01271 0.01789 = 0.01421 -0.00634 0.00240 0.00052 O7 1 0.341051 0.000000 0.274551 10.50000 0.01045 0.01338 = 0.02283 0.00000 0.00366 0.00000 HKLF 4 REM - dataset n. 1 new extraction REM R1 = 0.0450 for 986 Fo > 4sig(Fo) and 0.0485 for all 1089 data REM 107 parameters refined using 5 restraints END WGHT 0.0581 17.3651 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.275, deepest hole -0.953, 1-sigma level 0.234 Q1 1 0.4996 0.2451 0.8595 11.00000 0.05 1.28 Q2 1 -0.0006 0.1894 0.6397 11.00000 0.05 1.17 Q3 1 0.2776 0.0803 -0.1143 11.00000 0.05 0.98 Q4 1 0.2794 0.0821 0.5433 11.00000 0.05 0.90 Q5 1 0.0016 0.0884 0.1211 11.00000 0.05 0.85 Q6 1 0.0000 0.3199 0.6285 11.00000 0.05 0.83 Q7 1 0.5033 0.1827 0.8343 11.00000 0.05 0.79 Q8 1 0.3016 0.1687 0.3832 11.00000 0.05 0.73 Q9 1 0.0513 0.0000 0.5424 10.50000 0.05 0.71 Q10 1 0.2209 0.0000 0.8676 10.50000 0.05 0.70 Q11 1 0.0734 0.0586 0.3526 11.00000 0.05 0.68 Q12 1 0.5000 0.1820 0.0000 10.50000 0.05 0.67 Q13 1 0.0000 0.2262 0.0000 10.50000 0.05 0.66 Q14 1 0.0455 0.1427 -0.1612 11.00000 0.05 0.61 Q15 1 0.4984 0.2685 0.7224 11.00000 0.05 0.60 Q16 1 0.3102 0.1667 0.0319 11.00000 0.05 0.58 Q17 1 0.0599 0.0000 0.2398 10.50000 0.05 0.58 Q18 1 0.2772 0.0801 0.0513 11.00000 0.05 0.57 Q19 1 0.0447 0.1431 0.3485 11.00000 0.05 0.57 Q20 1 0.0884 0.2620 0.5643 11.00000 0.05 0.56 ; _shelx_res_checksum 87428 _shelx_hkl_file ; 0 0 -1 200.37 2.71 0 0 -1 199.22 2.74 0 0 1 206.86 2.87 0 0 -2 6.16 1.38 0 0 2 1.77 1.24 0 0 -2 3.01 1.34 0 0 2 6.81 1.43 0 0 3 130.71 3.81 0 0 3 140.24 4.05 0 0 -3 146.22 4.21 0 0 -3 129.75 3.93 0 0 4 6216.05 28.19 0 0 -4 6200.37 28.63 0 0 -5 28.43 3.04 0 0 -5 32.50 2.93 0 0 5 29.95 2.69 0 0 5 28.95 2.92 0 0 -6 49.66 3.87 0 0 6 43.46 3.48 0 0 6 55.25 4.00 0 0 -6 52.12 3.74 0 2 -1 30.80 1.30 0 -2 1 27.64 1.24 0 2 1 23.87 1.40 0 -2 1 30.22 1.26 0 2 -1 29.63 1.28 0 -2 -1 26.32 1.47 0 2 1 24.50 1.38 0 -2 -1 25.44 1.35 0 2 2 75.62 2.67 0 -2 2 84.59 2.51 0 -2 -2 82.17 2.68 0 2 -2 72.47 2.50 0 -2 2 98.25 2.81 0 2 2 80.73 2.73 0 2 -2 95.48 2.69 0 -2 -2 78.76 2.68 0 -2 3 269.38 5.20 0 2 -3 266.00 5.28 0 2 3 276.87 5.67 0 2 3 270.35 5.54 0 -2 -3 275.33 5.66 0 -2 -3 265.44 5.45 0 2 -3 264.96 5.27 0 -2 -4 80.22 3.70 0 -2 4 83.00 3.59 0 2 -4 73.14 3.56 0 2 4 83.06 3.80 0 2 -4 89.85 3.73 0 2 4 66.62 3.49 0 -2 4 84.56 3.81 0 -2 -4 83.49 3.89 0 -2 -5 17.73 2.41 0 2 5 26.26 2.66 0 -2 5 11.97 2.39 0 2 -5 22.54 2.67 0 2 -5 11.91 2.34 0 2 5 15.63 2.66 0 -2 5 11.84 2.16 0 -2 -5 15.16 2.51 0 2 -6 14.40 2.56 0 -2 -6 12.10 2.52 0 -2 6 11.97 2.55 0 -2 -6 7.79 2.39 0 -2 6 16.78 2.54 0 2 6 16.59 2.74 0 2 -6 10.12 2.49 0 2 6 13.51 2.69 0 -4 0 749.55 4.84 0 4 0 760.13 4.48 0 -4 1 45.50 2.53 0 -4 1 35.79 1.47 0 4 1 33.84 1.62 0 4 -1 41.86 2.57 0 4 1 36.46 1.74 0 -4 -1 35.54 1.73 0 4 -1 40.79 1.49 0 -4 -1 40.39 1.83 0 4 2 10.45 1.62 0 4 -2 12.66 1.46 0 4 -2 10.39 1.24 0 -4 -2 15.28 1.65 0 -4 2 10.93 1.40 0 -4 2 11.58 1.26 0 -4 -2 12.34 1.57 0 4 2 8.66 1.50 0 4 3 0.72 1.48 0 -4 -3 -0.39 1.49 0 -4 -3 0.92 1.54 0 4 -3 2.50 1.32 0 -4 3 1.50 1.28 0 4 -3 1.95 1.51 0 -4 3 4.24 1.61 0 4 3 1.53 1.51 0 4 -4 1.57 1.52 0 -4 4 1.00 1.79 0 -4 -4 1.16 1.81 0 4 -4 3.18 1.89 0 -4 -4 -0.28 1.68 0 -4 4 0.77 1.55 0 4 4 2.48 1.73 0 4 4 0.11 1.70 0 -4 5 11.57 2.55 0 4 -5 4.49 2.03 0 -4 -5 10.66 2.44 0 4 5 7.89 2.19 0 -4 -5 7.88 2.20 0 4 -5 10.19 2.15 0 -4 5 10.58 2.09 0 4 5 12.31 2.58 0 -4 -6 107.59 5.16 0 4 -6 123.94 5.42 0 -4 6 113.59 4.78 0 -4 -6 108.86 5.54 0 4 6 104.18 5.23 0 -4 6 116.52 5.29 0 4 6 109.77 4.99 0 4 -6 111.93 4.98 0 -6 0 391.62 3.97 0 6 0 377.66 3.93 0 -6 0 387.30 4.31 0 6 1 2903.95 13.84 0 6 1 3187.25 13.99 0 6 -1 3032.40 14.27 0 -6 1 3152.29 16.48 0 -6 -1 2907.50 13.82 0 6 -1 3075.24 11.81 0 -6 1 3040.01 11.40 0 -6 2 109.92 3.04 0 -6 2 117.04 2.95 0 6 2 115.03 3.55 0 -6 -2 116.72 3.49 0 6 -2 109.42 3.22 0 6 -2 115.56 4.51 0 6 2 107.88 3.37 0 -6 -2 112.33 3.50 0 6 -3 2117.23 14.64 0 -6 3 2080.09 14.12 0 -6 -3 2107.14 15.74 0 6 3 2201.67 16.09 0 6 -3 2083.95 13.78 0 -6 3 2170.85 13.93 0 -6 -3 2146.02 16.05 0 6 3 2252.77 16.31 0 6 -4 71.21 3.32 0 -6 4 75.45 3.25 0 -6 4 79.37 3.71 0 6 4 77.31 3.80 0 -6 -4 61.81 3.49 0 6 -4 76.48 3.62 0 6 4 70.23 3.65 0 -6 -4 76.71 3.74 0 6 5 850.27 12.93 0 -6 -5 884.38 13.06 0 6 -5 799.84 10.73 0 6 -5 859.38 12.21 0 -6 -5 919.59 13.05 0 6 5 875.50 12.73 0 -6 5 856.87 12.01 0 -6 5 843.74 11.06 0 -6 -6 3.31 2.42 0 -6 6 1.98 2.18 0 -6 -6 2.38 2.11 0 6 6 -0.20 2.04 0 -6 6 5.99 2.22 0 6 -6 8.70 2.56 0 6 6 3.41 2.21 0 6 -6 0.76 1.87 0 8 0 617.81 5.78 0 -8 0 608.00 5.82 0 -8 0 614.16 6.19 0 -8 -1 188.76 4.07 0 8 -1 197.68 4.00 0 8 1 222.40 4.40 0 -8 1 208.69 3.53 0 8 -1 195.14 3.67 0 8 1 201.08 3.95 0 -8 -1 209.37 4.07 0 -8 1 192.14 4.78 0 -8 2 563.98 10.10 0 8 -2 545.40 6.76 0 8 2 549.15 7.51 0 -8 2 556.54 6.26 0 -8 -2 556.08 7.74 0 -8 -2 544.69 7.56 0 8 2 552.54 7.70 0 -8 -3 99.10 3.89 0 8 3 105.34 4.11 0 8 -3 99.90 5.09 0 8 3 104.75 3.94 0 -8 -3 97.55 3.92 0 -8 3 103.93 3.33 0 8 -3 97.81 3.52 0 -8 3 111.65 3.66 0 -8 4 1.63 1.73 0 -8 -4 5.20 2.02 0 8 4 1.97 1.75 0 8 4 -0.45 1.89 0 -8 -4 4.75 2.04 0 -8 4 4.73 1.64 0 8 -4 3.51 1.55 0 8 -4 0.82 1.71 0 -8 -5 57.68 3.88 0 -8 5 70.98 4.09 0 -8 5 52.45 3.24 0 8 5 56.65 3.73 0 8 -5 60.83 3.76 0 8 -5 65.31 3.46 0 -8 -5 66.74 4.13 0 8 5 62.92 3.96 0 8 6 5.78 2.41 0 -8 6 12.28 2.60 0 8 6 10.13 2.51 0 -8 -6 8.90 2.62 0 -8 6 10.35 2.26 0 -8 -6 2.31 2.51 0 8 -6 4.64 2.33 0 8 -6 7.61 2.35 0 10 0 371.17 5.37 0 10 0 410.76 5.22 0 -10 0 365.02 5.08 0 -10 0 415.21 5.75 0 -10 1 63.09 2.98 0 -10 -1 56.48 2.65 0 -10 -1 63.24 2.87 0 10 1 63.48 2.63 0 10 -1 68.31 2.44 0 10 1 63.46 2.71 0 10 -1 71.10 2.73 0 -10 1 67.53 2.34 0 10 -2 -0.99 1.40 0 -10 2 2.03 2.86 0 -10 -2 -0.26 1.54 0 10 -2 1.51 2.76 0 -10 -2 -0.09 1.52 0 10 2 0.71 1.58 0 10 2 2.74 1.55 0 -10 2 3.42 1.74 0 -10 -3 286.91 6.51 0 -10 3 227.73 5.26 0 -10 -3 286.74 6.58 0 10 -3 286.56 8.07 0 -10 3 254.46 4.96 0 10 -3 248.06 5.77 0 10 3 278.13 6.49 0 10 3 274.52 6.45 0 -10 4 29.77 2.42 0 10 -4 30.03 4.40 0 10 4 29.91 2.96 0 -10 4 29.77 2.53 0 10 -4 25.68 2.62 0 -10 -4 24.11 2.62 0 -10 -4 23.05 2.89 0 10 4 26.78 2.72 0 10 -5 3.75 2.12 0 -10 -5 0.62 1.99 0 10 5 2.61 1.94 0 -10 5 -1.40 1.89 0 -10 -5 -1.54 2.06 0 -10 5 0.92 1.60 0 10 5 3.38 2.14 0 10 -5 0.29 1.67 0 10 -6 6.17 2.41 0 -10 6 4.34 2.34 0 10 -6 5.01 2.22 0 -10 -6 6.06 2.36 0 -10 6 6.64 2.52 0 10 6 5.54 2.29 0 12 0 9999.00 32.19 0 12 0 9936.88 30.57 0 12 1 77.88 2.98 0 -12 1 78.13 2.70 0 -12 -1 82.25 3.34 0 12 1 85.54 3.25 0 -12 1 86.85 3.63 0 12 -1 83.04 3.12 0 12 -1 84.65 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3.63 4 -6 -6 50.17 3.51 -4 -6 5 1068.80 10.33 -4 -6 5 1061.19 11.22 4 -6 -5 1062.53 12.57 4 6 -5 1095.60 11.43 -4 6 5 1072.17 12.74 4 -6 -5 1088.36 12.69 4 -6 -4 27.48 2.35 -4 -6 4 29.55 2.15 4 6 -4 25.98 1.95 4 -6 -4 26.06 2.21 4 6 -4 31.00 1.87 -4 6 4 31.18 2.34 -4 -6 4 32.88 1.87 -4 -6 3 2010.99 10.49 4 6 -3 2055.07 10.62 4 -6 -3 2013.71 13.61 4 -6 -3 2049.45 14.07 -4 6 3 1989.60 13.08 4 6 -3 2062.19 13.97 -4 -6 3 2076.52 9.39 -4 6 3 2039.83 13.80 4 6 -2 106.49 1.90 -4 6 2 111.02 2.99 4 -6 -2 101.72 2.84 4 -6 -2 99.90 2.85 -4 6 2 103.28 2.72 -4 -6 2 104.59 1.59 -4 -6 2 103.17 2.70 4 6 -2 102.47 1.76 -4 -6 1 598.24 4.74 -4 -6 1 667.57 4.37 4 6 -1 646.29 4.25 4 -6 -1 647.08 5.97 -4 6 1 665.33 6.28 4 -6 -1 661.58 7.28 -4 6 1 691.27 6.63 4 6 -1 618.75 4.77 4 -6 0 310.64 6.74 -4 -6 0 294.01 4.21 4 6 0 296.83 4.18 -4 6 0 300.69 5.50 4 6 0 295.57 4.26 4 -6 0 298.89 4.37 -4 -6 0 302.06 4.04 -4 6 0 312.67 4.80 4 6 1 5562.84 22.42 -4 -6 -1 5495.52 22.27 4 6 1 5506.02 22.51 -4 6 -1 5651.16 31.41 -4 -6 -1 5604.34 22.40 4 -6 1 5562.05 21.16 -4 6 -1 5588.09 22.70 -4 -6 -2 5.24 1.67 -4 6 -2 12.33 1.96 4 -6 2 7.56 1.61 4 -6 2 3.47 1.79 -4 6 -2 7.81 3.28 4 6 2 6.49 1.82 4 6 2 9.39 1.93 -4 -6 -2 5.03 1.79 4 -6 3 9.06 1.98 -4 6 -3 8.01 1.90 4 6 3 8.11 2.26 -4 -6 -3 7.16 2.03 4 6 3 3.55 2.01 4 -6 3 10.60 2.20 -4 6 -3 10.31 2.18 -4 -6 -3 8.99 2.15 4 -6 4 78.65 3.92 4 -6 4 85.20 4.65 -4 -6 -4 82.63 4.46 -4 6 -4 78.42 4.01 4 6 4 64.85 3.88 -4 6 -4 77.35 4.51 -4 -6 -4 75.55 4.37 4 6 4 82.49 4.56 4 -6 5 2019.76 19.61 4 -6 5 1943.25 21.56 -4 -6 -5 1990.25 20.98 -4 6 -5 1990.84 19.47 -4 6 -5 1942.33 21.40 -4 -6 -5 2029.92 21.87 4 6 5 2011.94 21.89 -4 -8 6 232.16 5.57 -4 -8 6 256.91 6.45 4 -8 -6 234.65 6.98 4 8 -6 236.35 6.23 4 8 -6 256.71 5.81 -4 8 6 252.75 7.18 -4 8 6 225.59 6.70 4 -8 -6 232.25 6.98 -4 -8 5 34.15 2.36 4 8 -5 37.06 2.28 -4 -8 5 39.15 2.77 4 8 -5 36.29 2.63 4 -8 -5 25.05 2.80 -4 8 5 32.64 3.09 -4 8 5 30.54 3.10 4 -8 -5 31.36 2.92 4 -8 -4 61.94 3.26 -4 8 4 71.44 3.35 -4 -8 4 58.43 2.72 4 8 -4 64.66 2.78 -4 8 4 63.90 3.26 -4 -8 4 72.29 2.57 4 -8 -4 59.84 3.21 4 8 -4 65.03 4.07 -4 -8 3 150.41 3.11 4 8 -3 118.89 2.91 4 -8 -3 120.53 3.85 4 -8 -3 129.64 3.97 -4 8 3 128.93 3.80 -4 -8 3 136.01 2.73 4 8 -3 136.77 4.14 -4 8 3 121.46 3.77 -4 8 2 203.11 4.28 4 -8 -2 220.18 4.41 -4 -8 2 208.39 2.71 -4 8 2 212.85 4.14 4 -8 -2 216.58 4.52 4 8 -2 203.50 3.01 4 8 -2 213.03 2.88 -4 -8 2 202.33 3.96 4 8 -1 51.99 1.80 -4 -8 1 61.62 1.88 4 -8 -1 52.86 2.52 -4 -8 1 59.66 1.73 4 8 -1 61.11 1.71 4 -8 -1 62.49 2.30 -4 8 1 58.87 2.32 -4 8 1 59.00 2.47 -4 -8 0 859.59 7.58 -4 8 0 837.14 9.12 -4 -8 0 821.49 7.57 4 8 0 877.81 7.82 4 -8 0 888.77 8.12 4 8 0 867.38 7.78 -4 8 0 850.41 8.55 -4 -8 -1 184.84 4.61 4 8 1 194.18 4.52 4 8 1 193.08 4.82 4 -8 1 215.53 7.19 -4 -8 -1 191.35 4.48 4 -8 1 202.96 4.45 -4 8 -1 203.45 4.76 -4 8 -1 190.09 6.48 -4 -8 -2 0.74 1.62 4 -8 2 0.96 1.63 4 -8 2 0.14 1.37 -4 8 -2 0.89 1.63 -4 -8 -2 0.02 1.64 4 8 2 0.10 1.68 4 8 2 0.68 1.70 -4 8 -2 -0.40 2.85 -4 -8 -3 22.25 2.60 -4 8 -3 35.22 4.33 4 8 3 22.90 2.79 4 8 3 33.74 3.04 -4 -8 -3 19.52 2.59 -4 8 -3 17.09 2.27 4 -8 3 31.81 2.81 4 -8 3 28.11 2.54 -4 8 -4 12.39 2.30 -4 8 -4 18.75 2.74 -4 -8 -4 23.60 2.78 4 8 4 18.21 2.74 4 8 4 18.07 2.67 -4 -8 -4 17.12 2.49 4 -8 4 20.50 3.04 4 -8 4 20.95 2.69 4 -8 5 43.66 3.40 -4 8 -5 45.49 3.54 4 -8 5 41.39 3.81 -4 -8 -5 45.16 3.83 -4 8 -5 36.45 3.54 4 8 5 37.06 3.84 4 8 5 43.49 3.82 4 10 -6 1.01 1.56 -4 -10 6 1.11 2.14 4 -10 -6 -0.08 2.08 4 -10 -6 1.44 2.30 4 10 -6 -1.54 2.13 -4 10 6 0.08 1.95 -4 -10 6 1.21 1.66 -4 10 6 1.84 2.12 4 -10 -5 98.16 4.39 4 10 -5 104.33 3.90 4 -10 -5 103.56 4.62 -4 10 5 101.12 4.34 -4 10 5 110.72 4.59 4 10 -5 115.89 5.67 -4 -10 5 91.88 3.83 -4 -10 5 94.72 3.30 -4 -10 4 19.73 1.83 4 10 -4 14.94 1.84 4 -10 -4 19.23 2.35 4 10 -4 13.73 2.96 4 -10 -4 21.32 2.58 -4 10 4 22.94 2.33 -4 10 4 22.04 2.38 -4 -10 4 18.93 1.74 4 10 -3 -0.49 1.13 -4 10 3 1.15 1.50 4 -10 -3 1.80 1.44 -4 10 3 0.54 1.41 4 10 -3 1.28 1.24 -4 -10 3 1.08 0.92 4 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3.80 10 0 3 46.77 4.17 -10 0 -3 47.70 3.96 10 -2 -5 24.35 2.00 -10 2 5 20.79 1.60 -10 -2 5 20.03 1.10 -10 2 5 22.11 1.94 10 -2 -5 24.94 1.85 10 2 -4 33.06 1.19 10 -2 -4 34.47 2.27 10 -2 -4 35.25 1.92 -10 2 4 41.30 1.93 -10 2 4 41.29 2.02 10 2 -3 118.99 2.03 -10 -2 3 101.54 1.94 10 -2 -3 115.55 4.48 -10 -2 3 93.21 1.79 -10 2 3 118.42 2.81 10 2 -3 94.90 1.76 10 -2 -3 120.81 2.83 -10 2 3 125.39 3.09 10 -2 -2 8.52 1.50 -10 2 2 13.15 1.52 10 2 -2 9.10 1.28 -10 -2 2 12.11 1.33 -10 -2 2 11.79 1.32 10 -2 -2 10.51 1.31 10 2 -2 12.91 1.02 -10 2 2 7.29 1.40 10 -2 -1 0.88 1.60 10 2 -1 1.67 1.18 10 -2 -1 3.53 1.61 10 2 -1 -0.58 1.34 -10 2 1 0.48 1.39 -10 -2 1 0.13 2.51 -10 -2 1 2.07 1.45 -10 2 1 3.32 3.01 10 2 0 80.63 3.30 -10 -2 0 101.14 3.42 10 -2 0 85.64 3.81 -10 2 0 95.92 3.82 10 2 0 78.65 3.60 -10 -2 0 99.82 3.79 -10 2 0 68.34 4.49 10 -2 0 91.15 3.31 -10 -2 -1 35.37 2.63 10 2 1 32.35 2.65 10 -2 1 39.70 3.18 10 2 1 38.30 3.16 -10 2 -1 27.20 2.83 -10 -2 -1 40.10 2.99 10 -2 1 42.88 2.79 10 -2 2 7.73 2.23 -10 2 -2 6.94 2.03 -10 -2 -2 5.27 1.95 10 -2 2 5.13 2.50 10 2 2 8.05 2.44 10 2 2 6.15 2.06 -10 2 -2 1.36 2.13 -10 -2 -2 4.45 2.12 -10 2 -3 11.43 2.41 -10 -2 -3 7.56 2.40 10 -2 3 10.84 2.87 10 -2 3 4.51 2.21 10 2 3 3.68 2.28 10 2 3 9.11 2.31 -10 -2 -3 6.56 2.50 -10 4 5 -0.64 1.39 10 -4 -5 -1.38 1.40 10 -4 -5 0.24 1.27 -10 4 5 -0.43 1.18 -10 4 4 9.39 1.43 10 -4 -4 7.93 1.71 10 -4 -4 9.18 1.53 -10 4 4 9.78 1.46 -10 4 3 31.72 1.90 10 -4 -3 31.43 1.84 10 -4 -3 26.66 3.81 -10 4 3 23.51 2.20 10 4 -2 272.71 3.75 10 -4 -2 278.69 4.50 10 -4 -2 268.53 7.40 10 4 -2 266.03 3.20 -10 4 2 263.57 4.95 -10 4 2 272.13 4.82 -10 4 1 6.76 1.88 -10 -4 1 10.88 1.35 10 -4 -1 9.34 1.84 10 4 -1 12.20 1.65 -10 -4 1 8.78 1.54 -10 4 1 8.86 2.38 10 -4 -1 9.97 1.64 10 4 -1 11.10 1.43 10 -4 0 21.93 2.44 -10 -4 0 24.96 2.15 -10 4 0 29.64 2.64 10 4 0 29.28 2.27 10 4 0 26.74 2.43 -10 4 0 22.52 4.18 -10 -4 0 34.21 2.56 10 -4 0 32.13 2.36 -10 -4 -1 40.65 2.82 10 -4 1 44.04 3.29 10 4 1 35.57 2.66 -10 4 -1 30.84 2.92 10 4 1 41.90 3.25 -10 -4 -1 35.02 2.92 -10 4 -1 51.62 4.99 10 -4 1 31.84 2.71 -10 4 -2 262.86 6.68 -10 -4 -2 237.80 6.60 10 -4 2 242.02 7.45 -10 4 -2 249.11 7.59 10 4 2 248.26 7.21 -10 -4 -2 261.83 7.40 10 -4 2 238.43 6.42 10 -6 -5 685.36 9.23 -10 6 5 706.79 8.25 10 -6 -5 696.56 8.97 -10 6 5 686.56 8.95 10 -6 -4 8.16 1.88 10 -6 -4 7.28 1.59 -10 6 4 5.39 1.54 -10 6 4 5.00 1.51 -10 6 3 290.62 5.23 10 -6 -3 279.25 4.98 -10 6 3 282.01 5.15 10 -6 -2 31.92 4.02 10 6 -2 30.42 1.35 10 -6 -2 32.18 2.02 -10 -6 2 29.89 1.28 -10 -6 2 35.50 2.04 -10 6 2 33.00 2.27 -10 6 2 36.11 2.26 10 6 -2 33.36 1.25 -10 -6 1 504.43 6.07 10 6 -1 527.55 6.35 10 -6 -1 484.23 11.51 10 6 -1 524.56 6.65 -10 6 1 523.85 8.50 -10 -6 1 519.54 6.50 10 -6 -1 481.92 6.77 -10 6 1 469.09 7.86 -10 6 0 47.90 3.09 10 -6 0 44.68 3.09 -10 -6 0 40.60 2.65 10 6 0 45.16 2.67 10 6 0 42.76 2.79 -10 -6 0 51.85 2.85 10 -6 0 42.14 2.81 10 -6 1 437.83 8.81 -10 6 -1 411.50 8.60 -10 -6 -1 448.89 8.39 10 6 1 438.12 8.19 10 6 1 428.87 8.50 -10 -6 -1 435.46 8.33 10 -6 1 407.91 7.65 10 -6 2 3.81 2.00 10 -6 2 5.63 2.45 -10 -6 -2 0.88 2.03 10 6 2 3.81 2.35 -10 6 -2 3.61 2.18 10 6 2 1.57 2.02 -10 -6 -2 0.76 2.05 -10 6 -2 -1.43 3.97 10 -8 -4 7.85 2.11 -10 8 4 8.11 1.79 10 -8 -4 11.36 1.96 -10 8 4 6.43 1.65 -10 8 3 94.39 3.40 10 -8 -3 86.37 4.24 10 -8 -3 99.06 3.39 -10 8 3 93.60 3.38 10 -8 -2 4.61 3.22 -10 8 2 5.85 1.89 -10 -8 2 6.56 0.86 -10 -8 2 5.29 0.75 10 8 -2 6.78 0.84 10 8 -2 4.94 0.79 -10 8 2 6.57 1.69 10 -8 -2 5.28 1.44 -10 -8 1 -0.20 1.21 -10 8 1 0.42 1.63 -10 -8 1 -0.02 1.41 10 -8 -1 -1.24 3.52 10 8 -1 -0.26 1.30 10 8 -1 0.76 1.28 -10 8 1 1.81 1.72 10 -8 -1 -1.46 1.52 10 -8 0 210.48 5.76 -10 -8 0 249.64 5.67 10 8 0 271.69 5.75 10 8 0 253.49 5.75 -10 -8 0 239.45 5.55 -10 8 0 224.66 7.66 10 -8 0 258.11 5.95 -10 8 0 249.67 6.41 10 -8 1 125.84 5.14 -10 8 -1 119.88 5.01 -10 -8 -1 111.82 4.61 -10 8 -1 97.64 6.56 10 8 1 106.84 4.50 10 8 1 113.98 4.78 -10 -8 -1 109.54 4.54 10 -8 1 111.01 4.37 10 -8 2 19.39 2.91 -10 8 -2 23.02 3.03 -10 -8 -2 23.45 2.86 10 8 2 18.43 2.66 10 8 2 18.72 2.70 -10 -8 -2 20.16 2.78 10 -8 2 21.37 2.45 10 -10 -4 2.02 1.92 10 -10 -4 2.40 1.59 -10 10 4 -1.11 1.55 -10 10 4 -0.14 1.53 10 -10 -3 144.71 5.48 10 -10 -3 144.43 4.23 -10 10 3 150.31 4.39 -10 -10 2 15.63 1.28 10 10 -2 11.25 1.15 -10 -10 2 11.10 1.02 10 10 -2 11.70 0.94 10 -10 -2 9.12 1.57 -10 10 2 9.25 1.78 10 -10 -2 13.77 4.28 -10 10 2 10.25 2.30 -10 10 1 4.36 1.93 -10 -10 1 10.43 1.84 10 10 -1 9.40 1.62 -10 10 1 6.90 1.88 10 10 -1 10.55 1.56 10 -10 -1 4.73 3.76 10 -10 -1 10.84 1.80 -10 -10 1 12.91 1.70 -10 10 0 10.17 2.15 -10 -10 0 6.61 1.78 10 10 0 7.29 1.99 -10 10 0 4.56 2.05 10 10 0 7.13 1.81 10 -10 0 12.47 4.29 -10 -10 0 9.63 1.84 10 -10 0 11.83 1.85 -10 10 -1 83.35 4.40 10 -10 1 74.28 4.34 -10 -10 -1 73.76 4.12 10 10 1 85.26 4.29 10 10 1 81.19 4.26 -10 -10 -1 78.11 4.06 10 -10 1 73.58 3.87 10 -10 2 0.55 1.93 -10 -10 -2 -0.98 2.15 -10 10 -2 3.39 4.14 10 10 2 -0.55 2.05 10 10 2 0.68 2.04 -10 -10 -2 1.89 2.21 10 -12 -3 16.66 2.78 -10 12 3 20.31 2.26 10 -12 -3 17.75 2.14 -10 12 3 19.82 2.25 -10 -12 2 113.24 3.04 10 12 -2 103.50 2.96 -10 -12 2 112.72 2.59 10 12 -2 100.31 2.38 10 -12 -2 99.23 3.84 -10 12 2 83.93 3.89 10 -12 -2 79.42 6.32 -10 12 2 104.31 4.62 -10 -12 1 31.90 2.06 -10 12 1 33.37 2.98 -10 -12 1 39.24 2.60 10 -12 -1 27.43 4.89 10 12 -1 35.81 2.37 10 12 -1 35.61 2.18 10 -12 -1 28.15 2.40 -10 12 1 28.12 2.90 -10 -12 0 2677.53 19.11 10 12 0 2615.18 18.45 10 12 0 2663.40 18.95 -10 12 0 2498.99 21.99 10 -12 0 2504.95 18.31 -10 -12 0 2577.81 18.24 -10 12 0 2460.69 20.58 10 -12 1 -1.58 1.99 -10 -12 -1 0.58 1.76 -10 12 -1 -2.79 2.07 -10 -12 -1 1.00 1.86 10 12 1 0.78 1.94 -10 12 -1 3.36 4.41 10 12 1 -0.17 1.99 10 -12 1 0.82 2.74 -10 -14 2 11.70 1.66 10 -14 -2 13.02 4.94 -10 -14 2 10.12 1.34 10 -14 -2 7.68 1.73 -10 14 2 9.88 2.13 -10 14 2 12.28 3.09 10 -14 -1 20.48 4.87 -10 -14 1 24.54 1.97 -10 -14 1 26.48 2.49 10 14 -1 25.03 2.00 10 14 -1 20.98 2.25 10 -14 -1 21.89 2.26 -10 14 1 20.13 2.81 -10 14 1 19.58 2.61 -10 -14 0 95.72 4.07 -10 14 0 58.40 4.10 10 14 0 71.74 3.51 10 14 0 80.29 3.93 10 -14 0 61.36 6.07 10 -14 0 86.88 4.01 -10 14 0 70.99 4.14 -10 -14 0 86.31 3.73 11 -1 -4 91.06 2.59 -11 -1 4 88.36 2.07 -11 1 4 96.02 2.64 11 -1 -4 93.51 3.84 -11 -1 4 89.50 2.01 -11 1 4 97.65 2.64 -11 -1 3 1.66 0.74 11 1 -3 0.15 0.88 -11 1 3 2.13 1.20 -11 1 3 0.09 1.08 -11 -1 3 0.13 0.84 11 -1 -3 2.01 2.33 11 1 -3 1.39 0.72 11 -1 -3 -1.25 0.93 11 -1 -2 64.41 2.75 -11 1 2 71.50 2.83 11 1 -2 63.75 2.63 -11 -1 2 70.10 2.50 -11 1 2 68.77 2.62 -11 -1 2 67.70 2.69 11 -1 -2 63.96 2.21 11 1 -2 63.22 2.02 11 -1 -1 1.36 1.50 11 1 -1 1.79 1.31 11 -1 -1 -0.70 1.58 11 1 -1 -1.65 1.55 -11 1 1 -0.99 1.56 -11 -1 1 0.82 1.46 -11 -1 1 0.45 2.68 -11 1 1 0.94 2.77 11 -1 0 454.39 8.36 11 1 0 475.46 8.27 -11 1 0 469.44 8.56 -11 -1 0 476.50 8.19 11 -1 0 457.89 7.31 11 1 0 442.71 7.07 -11 1 -1 0.62 1.64 -11 -1 -1 3.31 1.78 11 -1 1 0.92 1.74 11 -1 1 -1.60 2.10 11 1 1 1.75 1.64 11 1 1 1.75 2.27 -11 1 -1 -1.68 2.01 -11 -1 -1 6.37 2.27 11 -1 2 84.02 4.23 -11 1 -2 96.88 4.40 -11 -1 -2 94.19 4.43 11 1 2 86.70 4.34 11 -1 2 84.23 4.80 11 1 2 83.43 4.95 -11 1 -2 78.94 4.69 -11 -1 -2 79.96 4.69 11 -3 -4 1.04 1.82 11 -3 -4 4.91 1.41 -11 3 4 3.38 1.22 -11 3 4 1.77 1.22 11 -3 -3 78.69 2.43 -11 3 3 77.88 2.81 11 -3 -2 2.83 1.40 -11 3 2 4.53 1.44 -11 3 2 4.89 1.46 11 3 -2 3.64 1.25 -11 -3 2 3.29 1.15 -11 -3 2 5.24 2.12 11 -3 -2 2.03 1.19 11 3 -2 5.43 1.33 11 -3 -1 16.75 2.18 -11 -3 1 9.73 2.88 -11 3 1 11.47 1.87 11 3 -1 12.26 1.81 -11 -3 1 14.12 1.83 -11 3 1 11.20 3.61 11 -3 -1 12.48 2.25 11 3 -1 12.74 1.61 11 -3 0 1.87 1.64 -11 -3 0 0.52 1.49 11 -3 0 -0.22 1.81 11 3 0 1.56 1.53 11 3 0 2.41 1.86 -11 3 0 -0.26 1.88 -11 3 0 -0.59 3.41 -11 -3 0 0.39 1.76 -11 3 -1 103.18 6.49 -11 -3 -1 95.47 3.97 11 3 1 94.13 4.06 11 -3 1 101.66 4.74 11 3 1 104.67 4.75 -11 3 -1 104.69 4.66 -11 -3 -1 107.80 4.62 11 -3 1 100.63 4.26 -11 3 -2 79.05 3.93 -11 -3 -2 82.93 4.14 11 -3 2 67.04 4.38 11 3 2 69.83 4.01 11 3 2 69.45 4.59 -11 3 -2 75.47 4.45 -11 -3 -2 80.41 4.57 11 -3 2 70.83 3.87 11 -5 -4 5.56 2.03 11 -5 -4 4.48 1.47 -11 5 4 5.42 1.58 -11 5 4 6.74 1.46 11 -5 -3 660.56 11.19 -11 5 3 734.62 8.01 11 -5 -3 678.42 7.31 -11 5 3 727.26 8.17 -11 5 2 25.29 2.10 -11 -5 2 33.97 2.25 11 5 -2 24.92 1.46 -11 -5 2 28.92 1.58 11 -5 -2 29.12 1.98 11 5 -2 25.64 1.30 11 -5 -2 30.05 4.16 -11 5 2 32.14 2.34 11 -5 -1 1.59 1.66 -11 -5 1 3.09 1.30 -11 5 1 4.30 1.87 11 5 -1 2.69 1.28 11 5 -1 4.27 1.55 -11 5 1 1.29 1.76 -11 -5 1 5.34 1.64 11 -5 -1 1.33 1.22 11 -5 0 107.14 4.48 -11 5 0 103.76 5.63 -11 5 0 99.41 4.26 11 5 0 100.31 3.82 11 5 0 98.65 3.92 -11 -5 0 95.50 3.82 11 -5 0 101.80 3.81 11 -5 1 805.00 12.34 -11 -5 -1 796.68 11.09 -11 5 -1 738.06 11.86 11 5 1 818.98 11.03 11 5 1 867.53 12.08 -11 -5 -1 827.24 11.71 -11 5 -1 782.98 15.54 11 -5 1 752.50 10.47 -11 7 4 38.62 2.50 11 -7 -4 35.37 3.04 11 -7 -4 35.29 2.33 -11 7 4 41.37 2.54 -11 7 3 200.37 4.65 11 -7 -3 203.03 4.46 -11 7 3 213.06 5.18 11 -7 -3 213.63 7.83 11 7 -2 22.34 1.35 11 -7 -2 28.12 1.97 -11 -7 2 20.25 1.27 -11 7 2 23.87 2.26 -11 7 2 20.58 2.16 11 7 -2 25.73 1.29 -11 -7 1 63.93 2.55 11 7 -1 56.54 2.57 11 7 -1 54.89 2.73 -11 7 1 53.67 3.37 -11 -7 1 60.86 2.72 11 -7 -1 60.63 2.90 -11 7 1 62.93 3.29 11 -7 0 13.77 2.35 -11 -7 0 9.56 1.92 11 7 0 8.04 1.84 -11 7 0 7.07 2.09 11 7 0 7.39 1.91 -11 -7 0 8.60 1.96 -11 7 0 10.64 4.65 11 -7 0 6.36 2.34 11 -7 1 302.27 7.71 -11 7 -1 302.80 7.82 -11 -7 -1 311.76 7.41 11 7 1 311.96 7.50 11 7 1 313.01 7.49 -11 7 -1 328.43 10.63 -11 -7 -1 284.27 7.30 11 -7 1 292.51 6.93 -11 9 3 12.96 1.85 11 -9 -3 8.41 4.07 11 -9 -3 15.44 1.66 -11 9 3 11.19 2.61 -11 -9 2 15.29 1.18 -11 -9 2 18.01 1.20 11 -9 -2 9.70 3.87 11 -9 -2 14.94 1.88 -11 9 2 8.82 1.95 -11 9 2 16.09 2.20 -11 -9 1 52.29 2.66 11 9 -1 51.33 2.68 -11 9 1 47.63 3.36 11 9 -1 42.40 2.47 11 -9 -1 49.89 3.01 -11 -9 1 40.03 2.30 11 -9 -1 59.56 5.75 -11 9 1 54.59 3.45 -11 -9 0 7.04 1.83 11 -9 0 12.34 2.22 -11 -9 0 6.81 1.96 -11 9 0 7.44 2.26 11 9 0 9.02 1.91 11 9 0 6.49 1.85 -11 9 0 10.97 3.60 11 -9 0 6.45 2.30 11 -9 1 38.27 3.42 -11 9 -1 41.41 3.49 -11 -9 -1 29.43 2.99 11 9 1 31.65 2.95 11 9 1 30.31 3.20 -11 -9 -1 39.65 3.31 11 -9 1 33.56 3.00 -11 9 -1 36.42 4.97 11 -11 -2 179.30 7.87 11 -11 -2 174.57 4.69 -11 11 2 186.38 5.33 11 -11 -1 3.99 3.70 -11 11 1 1.30 2.04 -11 -11 1 1.16 1.43 -11 11 1 1.00 1.85 -11 -11 1 0.34 1.34 11 11 -1 1.64 1.45 11 11 -1 0.34 1.59 11 -11 -1 0.92 1.55 -11 -11 0 446.43 8.09 11 11 0 453.30 8.04 11 11 0 405.03 7.66 -11 11 0 407.76 9.32 11 -11 0 413.09 7.68 -11 -11 0 453.30 7.82 -11 11 0 400.34 8.60 -12 0 3 99.60 2.87 -12 0 3 107.05 2.59 -12 0 2 2060.47 13.67 -12 0 2 2043.51 13.50 12 0 -2 2037.45 11.43 12 0 -1 15.66 2.29 -12 0 1 13.83 2.22 12 0 -1 18.70 2.02 12 0 0 4.12 1.77 12 0 0 2.57 2.05 -12 0 0 2.11 1.85 -12 0 0 1.37 3.27 -12 2 3 2.20 1.33 -12 2 3 1.47 1.11 12 -2 -3 0.65 1.01 12 -2 -2 59.23 3.08 -12 2 2 67.28 3.17 12 2 -2 39.11 2.26 -12 2 2 47.18 2.52 -12 -2 2 47.00 2.37 -12 -2 2 46.41 2.52 12 -2 -2 61.46 2.43 12 2 -2 48.17 1.87 12 -2 -1 4.07 1.89 12 2 -1 4.80 1.40 12 -2 -1 1.68 1.56 12 2 -1 5.70 1.95 -12 2 1 7.74 1.81 -12 -2 1 4.28 1.76 -12 2 1 5.86 3.33 -12 -2 1 7.43 2.83 12 -2 0 3.34 1.62 -12 -2 0 -0.79 1.51 12 2 0 -1.39 1.67 12 -2 0 3.60 2.10 12 2 0 -1.04 2.02 -12 2 0 2.97 1.98 -12 -2 0 2.06 1.86 -12 2 0 -2.22 3.35 12 -4 -3 7.01 2.91 -12 4 3 2.18 1.30 12 -4 -3 0.33 1.23 -12 4 3 5.84 1.74 12 -4 -2 42.36 2.61 -12 4 2 44.01 2.59 -12 -4 2 42.09 2.08 12 -4 -2 47.00 2.40 -12 4 2 39.27 2.79 12 -4 -1 21.95 2.45 -12 4 1 15.67 2.29 12 4 -1 16.56 2.13 -12 -4 1 23.25 3.29 -12 -4 1 22.44 2.13 -12 4 1 16.94 3.46 12 -4 -1 20.89 2.41 12 4 -1 20.51 1.85 12 4 0 174.69 4.82 -12 -4 0 188.16 4.83 12 -4 0 180.27 5.54 -12 4 0 179.15 5.78 -12 4 0 185.17 7.58 12 4 0 188.14 5.57 -12 -4 0 198.31 5.62 12 -4 0 179.70 5.14 -12 6 2 21.04 2.17 12 -6 -2 17.89 4.03 12 -6 -2 24.14 2.02 -12 6 2 25.68 2.44 -12 6 1 197.04 5.68 12 6 -1 227.27 4.63 12 -6 -1 201.37 5.79 -12 -6 1 245.83 4.75 12 6 -1 216.90 4.99 -12 6 1 192.59 6.29 -12 -6 1 227.44 5.16 12 -6 -1 216.15 5.10 12 -6 0 1.01 2.08 12 -6 0 6.21 2.15 -12 -6 0 6.70 1.76 -12 6 0 3.08 2.04 12 6 0 2.99 1.63 12 6 0 5.21 2.02 -12 -6 0 2.38 1.73 -12 6 0 5.34 3.90 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 72026 _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.0000 0.08535(7) 0.5000 0.0120(5) Uani 0.763(13) 2 d S T P . . Mg1 Mg 0.0000 0.08535(7) 0.5000 0.0120(5) Uani 0.237(13) 2 d S T P . . Fe2 Fe 0.0000 0.17889(8) 0.0000 0.0105(5) Uani 0.615(12) 2 d S T P . . Mg2 Mg 0.0000 0.17889(8) 0.0000 0.0105(5) Uani 0.385(13) 2 d S T P . . Fe3 Fe 0.0000 0.0000 0.0000 0.0135(6) Uani 0.827(18) 4 d S T P . . Al3 Al 0.0000 0.0000 0.0000 0.0135(6) Uani 0.173(19) 4 d S T P . . Fe4 Fe 0.0000 0.25861(7) 0.5000 0.0141(4) Uani 0.908(19) 2 d S T P . . Ca4 Ca 0.0000 0.25861(7) 0.5000 0.0141(4) Uani 0.092(19) 2 d S T P . . Si1 Si 0.28717(16) 0.08369(8) 0.2703(3) 0.0091(4) Uani 1 1 d . . . . . Si2 Si 0.29771(16) 0.16760(8) 0.7762(3) 0.0095(4) Uani 1 1 d . . . . . O1 O 0.1144(4) 0.0878(2) 0.2077(7) 0.0118(8) Uani 1 1 d . . . . . O2 O 0.1247(4) 0.1727(2) 0.7136(7) 0.0124(8) Uani 1 1 d . . . . . O3 O 0.1100(7) 0.0000 0.7073(11) 0.0165(12) Uani 0.96(3) 2 d S T P . . F3 F 0.1100(7) 0.0000 0.7073(11) 0.0165(12) Uani 0.04(3) 2 d S T P . . H3 H 0.213(13) 0.0000 0.72(2) 0.020 Uiso 0.96(3) 2 d S U P . . O4 O 0.3814(4) 0.2436(2) 0.7696(7) 0.0143(8) Uani 1 1 d . . . . . O5 O 0.3500(4) 0.1286(2) 0.0553(7) 0.0134(8) Uani 1 1 d . . . . . O6 O 0.3504(4) 0.1202(2) 0.5494(7) 0.0150(8) Uani 1 1 d . . . . . O7 O 0.3411(6) 0.0000 0.2746(11) 0.0155(11) Uani 1 2 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0142(8) 0.0121(7) 0.0110(7) 0.000 0.0056(5) 0.000 Mg1 0.0142(8) 0.0121(7) 0.0110(7) 0.000 0.0056(5) 0.000 Fe2 0.0120(8) 0.0094(8) 0.0106(8) 0.000 0.0037(5) 0.000 Mg2 0.0120(8) 0.0094(8) 0.0106(8) 0.000 0.0037(5) 0.000 Fe3 0.0166(10) 0.0110(9) 0.0125(10) 0.000 0.0023(7) 0.000 Al3 0.0166(10) 0.0110(9) 0.0125(10) 0.000 0.0023(7) 0.000 Fe4 0.0145(6) 0.0169(6) 0.0122(6) 0.000 0.0058(4) 0.000 Ca4 0.0145(6) 0.0169(6) 0.0122(6) 0.000 0.0058(4) 0.000 Si1 0.0097(7) 0.0082(7) 0.0099(7) -0.0004(5) 0.0032(5) -0.0012(5) Si2 0.0107(7) 0.0094(7) 0.0090(7) 0.0003(5) 0.0033(5) -0.0010(5) O1 0.0114(18) 0.0134(19) 0.0108(18) 0.0004(13) 0.0032(14) 0.0009(13) O2 0.0094(17) 0.017(2) 0.0114(18) 0.0010(14) 0.0034(14) -0.0007(14) O3 0.021(3) 0.017(3) 0.013(3) 0.000 0.006(2) 0.000 F3 0.021(3) 0.017(3) 0.013(3) 0.000 0.006(2) 0.000 O4 0.0175(19) 0.0113(18) 0.0142(18) 0.0014(14) 0.0036(14) -0.0050(15) O5 0.0123(18) 0.0144(18) 0.0140(17) 0.0042(14) 0.0035(14) -0.0007(14) O6 0.0127(19) 0.018(2) 0.0142(18) -0.0063(15) 0.0024(14) 0.0005(15) O7 0.010(2) 0.013(3) 0.023(3) 0.000 0.004(2) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O -0.0009 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0102 0.0123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.1190 0.1737 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0041 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0073 0.0088 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.0502 0.0583 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F -0.0002 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Fe1 F3 82.2 . 5_556 ? O3 Fe1 O3 82.2(3) . 5_556 ? F3 Fe1 O3 0.0 5_556 5_556 ? O3 Fe1 O1 97.42(19) . . ? F3 Fe1 O1 84.45(19) 5_556 . ? O3 Fe1 O1 84.45(19) 5_556 . ? O3 Fe1 O1 84.45(19) . 2_556 ? F3 Fe1 O1 97.42(19) 5_556 2_556 ? O3 Fe1 O1 97.42(19) 5_556 2_556 ? O1 Fe1 O1 177.5(2) . 2_556 ? O3 Fe1 O2 177.28(18) . 2_556 ? F3 Fe1 O2 96.32(17) 5_556 2_556 ? O3 Fe1 O2 96.32(17) 5_556 2_556 ? O1 Fe1 O2 84.68(14) . 2_556 ? O1 Fe1 O2 93.50(15) 2_556 2_556 ? O3 Fe1 O2 96.32(17) . . ? F3 Fe1 O2 177.28(18) 5_556 . ? O3 Fe1 O2 177.28(18) 5_556 . ? O1 Fe1 O2 93.50(15) . . ? O1 Fe1 O2 84.68(15) 2_556 . ? O2 Fe1 O2 85.3(2) 2_556 . ? O3 Fe1 Mg1 41.10(13) . 5_556 ? F3 Fe1 Mg1 41.10(13) 5_556 5_556 ? O3 Fe1 Mg1 41.10(13) 5_556 5_556 ? O1 Fe1 Mg1 91.24(11) . 5_556 ? O1 Fe1 Mg1 91.23(11) 2_556 5_556 ? O2 Fe1 Mg1 137.37(11) 2_556 5_556 ? O2 Fe1 Mg1 137.37(11) . 5_556 ? O3 Fe1 Mg2 92.56(13) . 1_556 ? F3 Fe1 Mg2 140.22(16) 5_556 1_556 ? O3 Fe1 Mg2 140.22(16) 5_556 1_556 ? O1 Fe1 Mg2 135.26(11) . 1_556 ? O1 Fe1 Mg2 42.81(11) 2_556 1_556 ? O2 Fe1 Mg2 87.12(11) 2_556 1_556 ? O2 Fe1 Mg2 41.95(10) . 1_556 ? Mg1 Fe1 Mg2 122.65(3) 5_556 1_556 ? O4 Fe2 O4 92.9(2) 7_556 8_454 ? O4 Fe2 O2 98.30(16) 7_556 1_554 ? O4 Fe2 O2 85.90(15) 8_454 1_554 ? O4 Fe2 O2 85.90(15) 7_556 2_556 ? O4 Fe2 O2 98.30(16) 8_454 2_556 ? O2 Fe2 O2 173.9(2) 1_554 2_556 ? O4 Fe2 O1 93.76(15) 7_556 . ? O4 Fe2 O1 173.16(16) 8_454 . ? O2 Fe2 O1 91.63(15) 1_554 . ? O2 Fe2 O1 83.70(15) 2_556 . ? O4 Fe2 O1 173.16(16) 7_556 2 ? O4 Fe2 O1 93.76(15) 8_454 2 ? O2 Fe2 O1 83.70(15) 1_554 2 ? O2 Fe2 O1 91.63(15) 2_556 2 ? O1 Fe2 O1 79.6(2) . 2 ? O4 Fe2 Ca4 95.43(11) 7_556 1_554 ? O4 Fe2 Ca4 40.97(11) 8_454 1_554 ? O2 Fe2 Ca4 45.02(11) 1_554 1_554 ? O2 Fe2 Ca4 139.25(11) 2_556 1_554 ? O1 Fe2 Ca4 136.55(10) . 1_554 ? O1 Fe2 Ca4 90.60(10) 2 1_554 ? O4 Fe2 Mg1 141.20(11) 7_556 1_554 ? O4 Fe2 Mg1 87.94(11) 8_454 1_554 ? O2 Fe2 Mg1 43.03(11) 1_554 1_554 ? O2 Fe2 Mg1 132.37(11) 2_556 1_554 ? O1 Fe2 Mg1 85.91(11) . 1_554 ? O1 Fe2 Mg1 40.74(10) 2 1_554 ? Ca4 Fe2 Mg1 61.29(3) 1_554 1_554 ? F3 Fe3 F3 180.0(3) 5_556 1_554 ? F3 Fe3 O3 0.0 5_556 5_556 ? F3 Fe3 O3 180.0 1_554 5_556 ? F3 Fe3 O3 180.0 5_556 1_554 ? F3 Fe3 O3 0.0 1_554 1_554 ? O3 Fe3 O3 180.0(3) 5_556 1_554 ? F3 Fe3 O1 96.18(15) 5_556 5 ? F3 Fe3 O1 83.82(15) 1_554 5 ? O3 Fe3 O1 96.18(15) 5_556 5 ? O3 Fe3 O1 83.82(15) 1_554 5 ? F3 Fe3 O1 83.82(15) 5_556 6 ? F3 Fe3 O1 96.18(15) 1_554 6 ? O3 Fe3 O1 83.82(15) 5_556 6 ? O3 Fe3 O1 96.18(15) 1_554 6 ? O1 Fe3 O1 81.7(2) 5 6 ? F3 Fe3 O1 96.18(15) 5_556 2 ? F3 Fe3 O1 83.82(15) 1_554 2 ? O3 Fe3 O1 96.18(15) 5_556 2 ? O3 Fe3 O1 83.82(15) 1_554 2 ? O1 Fe3 O1 98.3(2) 5 2 ? O1 Fe3 O1 180.0(2) 6 2 ? F3 Fe3 O1 83.82(15) 5_556 . ? F3 Fe3 O1 96.18(15) 1_554 . ? O3 Fe3 O1 83.82(15) 5_556 . ? O3 Fe3 O1 96.18(15) 1_554 . ? O1 Fe3 O1 180.0 5 . ? O1 Fe3 O1 98.3(2) 6 . ? O1 Fe3 O1 81.7(2) 2 . ? F3 Fe3 Mg1 138.34(11) 5_556 5 ? F3 Fe3 Mg1 41.66(11) 1_554 5 ? O3 Fe3 Mg1 138.34(11) 5_556 5 ? O3 Fe3 Mg1 41.66(11) 1_554 5 ? O1 Fe3 Mg1 42.16(10) 5 5 ? O1 Fe3 Mg1 88.72(10) 6 5 ? O1 Fe3 Mg1 91.28(10) 2 5 ? O1 Fe3 Mg1 137.84(10) . 5 ? F3 Fe3 Mg1 41.66(11) 5_556 5_556 ? F3 Fe3 Mg1 138.34(11) 1_554 5_556 ? O3 Fe3 Mg1 41.66(11) 5_556 5_556 ? O3 Fe3 Mg1 138.34(11) 1_554 5_556 ? O1 Fe3 Mg1 88.72(10) 5 5_556 ? O1 Fe3 Mg1 42.16(10) 6 5_556 ? O1 Fe3 Mg1 137.84(10) 2 5_556 ? O1 Fe3 Mg1 91.28(10) . 5_556 ? Mg1 Fe3 Mg1 119.37(4) 5 5_556 ? F3 Fe3 Mg1 138.34(11) 5_556 1_554 ? F3 Fe3 Mg1 41.66(11) 1_554 1_554 ? O3 Fe3 Mg1 138.34(11) 5_556 1_554 ? O3 Fe3 Mg1 41.66(11) 1_554 1_554 ? O1 Fe3 Mg1 91.28(10) 5 1_554 ? O1 Fe3 Mg1 137.84(10) 6 1_554 ? O1 Fe3 Mg1 42.16(10) 2 1_554 ? O1 Fe3 Mg1 88.72(10) . 1_554 ? Mg1 Fe3 Mg1 60.63(4) 5 1_554 ? Mg1 Fe3 Mg1 180.00(4) 5_556 1_554 ? O4 Fe4 O4 177.7(2) 8_455 7_556 ? O4 Fe4 O2 91.83(16) 8_455 2_556 ? O4 Fe4 O2 86.50(15) 7_556 2_556 ? O4 Fe4 O2 86.51(15) 8_455 . ? O4 Fe4 O2 91.82(15) 7_556 . ? O2 Fe4 O2 86.2(2) 2_556 . ? O4 Fe4 Mg2 42.21(11) 8_455 1_556 ? O4 Fe4 Mg2 136.19(12) 7_556 1_556 ? O2 Fe4 Mg2 90.86(11) 2_556 1_556 ? O2 Fe4 Mg2 44.38(10) . 1_556 ? O7 Si1 O1 110.9(2) . . ? O7 Si1 O5 109.0(3) . . ? O1 Si1 O5 110.0(2) . . ? O7 Si1 O6 108.5(3) . . ? O1 Si1 O6 109.9(2) . . ? O5 Si1 O6 108.5(2) . . ? O7 Si1 Ca4 126.8(2) . 7_556 ? O1 Si1 Ca4 121.01(15) . 7_556 ? O5 Si1 Ca4 64.53(15) . 7_556 ? O6 Si1 Ca4 44.19(15) . 7_556 ? O4 Si2 O2 115.9(2) . . ? O4 Si2 O5 109.7(2) . 1_556 ? O2 Si2 O5 108.7(2) . 1_556 ? O4 Si2 O6 102.1(2) . . ? O2 Si2 O6 109.4(2) . . ? O5 Si2 O6 110.9(2) 1_556 . ? O4 Si2 Ca4 38.94(15) . 7_556 ? O2 Si2 Ca4 127.54(15) . 7_556 ? O5 Si2 Ca4 122.68(15) 1_556 7_556 ? O6 Si2 Ca4 63.13(15) . 7_556 ? Si1 O1 Fe1 121.1(2) . . ? Si1 O1 Fe3 117.8(2) . . ? Fe1 O1 Fe3 94.67(16) . . ? Si1 O1 Fe2 121.8(2) . . ? Fe1 O1 Fe2 96.45(16) . . ? Fe3 O1 Fe2 99.35(16) . . ? Si2 O2 Mg2 123.6(2) . 1_556 ? Si2 O2 Fe2 123.6(2) . 1_556 ? Mg2 O2 Fe2 0.0 1_556 1_556 ? Si2 O2 Fe4 125.6(2) . . ? Mg2 O2 Fe4 90.60(15) 1_556 . ? Fe2 O2 Fe4 90.60(15) 1_556 . ? Si2 O2 Fe1 119.5(2) . . ? Mg2 O2 Fe1 95.02(15) 1_556 . ? Fe2 O2 Fe1 95.02(15) 1_556 . ? Fe4 O2 Fe1 94.25(15) . . ? Al3 O3 Fe3 0.0 1_556 1_556 ? Al3 O3 Fe1 97.1(2) 1_556 . ? Fe3 O3 Fe1 97.1(2) 1_556 . ? Al3 O3 Fe1 97.1(2) 1_556 5_556 ? Fe3 O3 Fe1 97.1(2) 1_556 5_556 ? Fe1 O3 Fe1 97.8(3) . 5_556 ? Al3 O3 Mg1 97.1(2) 1_556 5_556 ? Fe3 O3 Mg1 97.1(2) 1_556 5_556 ? Fe1 O3 Mg1 97.8 . 5_556 ? Fe1 O3 Mg1 0.00(5) 5_556 5_556 ? Al3 O3 H3 129(6) 1_556 . ? Fe3 O3 H3 129(6) 1_556 . ? Fe1 O3 H3 115(4) . . ? Fe1 O3 H3 115(4) 5_556 . ? Mg1 O3 H3 115(4) 5_556 . ? Si2 O4 Ca4 110.8(2) . 7_556 ? Si2 O4 Fe4 110.8(2) . 7_556 ? Ca4 O4 Fe4 0.0 7_556 7_556 ? Si2 O4 Fe2 142.9(2) . 7_556 ? Ca4 O4 Fe2 96.83(16) 7_556 7_556 ? Fe4 O4 Fe2 96.83(16) 7_556 7_556 ? Si2 O4 Mg2 142.9(2) . 7_556 ? Ca4 O4 Mg2 96.83(16) 7_556 7_556 ? Fe4 O4 Mg2 96.83(16) 7_556 7_556 ? Fe2 O4 Mg2 0.00(6) 7_556 7_556 ? Si1 O5 Si2 141.0(3) . 1_554 ? Si1 O6 Si2 140.7(3) . . ? Si1 O6 Ca4 110.7(2) . 7_556 ? Si2 O6 Ca4 83.56(16) . 7_556 ? Si1 O7 Si1 143.1(4) 6 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 O3 2.066(4) . ? Fe1 F3 2.066(4) 5_556 ? Fe1 O3 2.066(4) 5_556 ? Fe1 O1 2.078(4) . ? Fe1 O1 2.078(4) 2_556 ? Fe1 O2 2.167(4) 2_556 ? Fe1 O2 2.167(4) . ? Fe1 Mg1 3.114(3) 5_556 ? Fe1 Mg2 3.1632(10) 1_556 ? Fe2 O4 2.053(4) 7_556 ? Fe2 O4 2.053(4) 8_454 ? Fe2 O2 2.122(4) 1_554 ? Fe2 O2 2.122(4) 2_556 ? Fe2 O1 2.163(4) . ? Fe2 O1 2.163(4) 2 ? Fe2 Ca4 3.0346(9) 1_554 ? Fe2 Mg1 3.1632(10) 1_554 ? Fe3 F3 2.051(6) 5_556 ? Fe3 F3 2.051(6) 1_554 ? Fe3 O3 2.051(6) 5_556 ? Fe3 O3 2.051(6) 1_554 ? Fe3 O1 2.118(4) 5 ? Fe3 O1 2.118(4) 6 ? Fe3 O1 2.118(4) 2 ? Fe3 O1 2.118(4) . ? Fe3 Mg1 3.0852(6) 5 ? Fe3 Mg1 3.0852(6) 5_556 ? Fe3 Mg1 3.0852(6) 1_554 ? Fe4 O4 2.004(4) 8_455 ? Fe4 O4 2.004(4) 7_556 ? Fe4 O2 2.147(4) 2_556 ? Fe4 O2 2.147(4) . ? Fe4 Mg2 3.0346(9) 1_556 ? Si1 O7 1.610(2) . ? Si1 O1 1.616(4) . ? Si1 O5 1.620(4) . ? Si1 O6 1.627(4) . ? Si1 Ca4 3.5888(17) 7_556 ? Si2 O4 1.604(4) . ? Si2 O2 1.618(4) . ? Si2 O5 1.631(4) 1_556 ? Si2 O6 1.647(4) . ? Si2 Ca4 2.9791(15) 7_556 ? O2 Mg2 2.123(4) 1_556 ? O2 Fe2 2.123(4) 1_556 ? O3 Al3 2.051(6) 1_556 ? O3 Fe3 2.051(6) 1_556 ? O3 Fe1 2.066(4) 5_556 ? O3 Mg1 2.066(4) 5_556 ? O3 H3 0.97(12) . ? O4 Ca4 2.004(4) 7_556 ? O4 Fe4 2.004(4) 7_556 ? O4 Fe2 2.053(4) 7_556 ? O4 Mg2 2.053(4) 7_556 ? O5 Si2 1.631(4) 1_554 ? O6 Ca4 2.674(4) 7_556 ? O7 Si1 1.610(2) 6 ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O7 Si1 O1 Fe1 90.0(3) . . . . ? O5 Si1 O1 Fe1 -149.3(2) . . . . ? O6 Si1 O1 Fe1 -30.0(3) . . . . ? Ca4 Si1 O1 Fe1 -77.7(2) 7_556 . . . ? O7 Si1 O1 Fe3 -25.1(3) . . . . ? O5 Si1 O1 Fe3 95.5(2) . . . . ? O6 Si1 O1 Fe3 -145.2(2) . . . . ? Ca4 Si1 O1 Fe3 167.09(11) 7_556 . . . ? O7 Si1 O1 Fe2 -148.1(3) . . . . ? O5 Si1 O1 Fe2 -27.5(3) . . . . ? O6 Si1 O1 Fe2 91.9(3) . . . . ? Ca4 Si1 O1 Fe2 44.1(3) 7_556 . . . ? O4 Si2 O2 Mg2 -96.4(3) . . . 1_556 ? O5 Si2 O2 Mg2 27.7(3) 1_556 . . 1_556 ? O6 Si2 O2 Mg2 148.9(2) . . . 1_556 ? Ca4 Si2 O2 Mg2 -140.57(17) 7_556 . . 1_556 ? O4 Si2 O2 Fe2 -96.4(3) . . . 1_556 ? O5 Si2 O2 Fe2 27.7(3) 1_556 . . 1_556 ? O6 Si2 O2 Fe2 148.9(2) . . . 1_556 ? Ca4 Si2 O2 Fe2 -140.57(17) 7_556 . . 1_556 ? O4 Si2 O2 Fe4 23.1(3) . . . . ? O5 Si2 O2 Fe4 147.2(2) 1_556 . . . ? O6 Si2 O2 Fe4 -91.6(3) . . . . ? Ca4 Si2 O2 Fe4 -21.1(3) 7_556 . . . ? O4 Si2 O2 Fe1 143.8(2) . . . . ? O5 Si2 O2 Fe1 -92.2(3) 1_556 . . . ? O6 Si2 O2 Fe1 29.1(3) . . . . ? Ca4 Si2 O2 Fe1 99.6(2) 7_556 . . . ? O2 Si2 O4 Ca4 -118.5(2) . . . 7_556 ? O5 Si2 O4 Ca4 118.0(2) 1_556 . . 7_556 ? O6 Si2 O4 Ca4 0.3(3) . . . 7_556 ? O2 Si2 O4 Fe4 -118.5(2) . . . 7_556 ? O5 Si2 O4 Fe4 118.0(2) 1_556 . . 7_556 ? O6 Si2 O4 Fe4 0.3(3) . . . 7_556 ? Ca4 Si2 O4 Fe4 0.000(1) 7_556 . . 7_556 ? O2 Si2 O4 Fe2 105.9(4) . . . 7_556 ? O5 Si2 O4 Fe2 -17.7(5) 1_556 . . 7_556 ? O6 Si2 O4 Fe2 -135.4(4) . . . 7_556 ? Ca4 Si2 O4 Fe2 -135.7(5) 7_556 . . 7_556 ? O2 Si2 O4 Mg2 105.9(4) . . . 7_556 ? O5 Si2 O4 Mg2 -17.7(5) 1_556 . . 7_556 ? O6 Si2 O4 Mg2 -135.4(4) . . . 7_556 ? Ca4 Si2 O4 Mg2 -135.7(5) 7_556 . . 7_556 ? O7 Si1 O5 Si2 110.7(5) . . . 1_554 ? O1 Si1 O5 Si2 -11.0(5) . . . 1_554 ? O6 Si1 O5 Si2 -131.2(4) . . . 1_554 ? Ca4 Si1 O5 Si2 -126.7(5) 7_556 . . 1_554 ? O7 Si1 O6 Si2 -130.1(4) . . . . ? O1 Si1 O6 Si2 -8.6(5) . . . . ? O5 Si1 O6 Si2 111.6(4) . . . . ? Ca4 Si1 O6 Si2 105.8(5) 7_556 . . . ? O7 Si1 O6 Ca4 124.1(2) . . . 7_556 ? O1 Si1 O6 Ca4 -114.4(2) . . . 7_556 ? O5 Si1 O6 Ca4 5.8(3) . . . 7_556 ? O4 Si2 O6 Si1 -115.3(4) . . . . ? O2 Si2 O6 Si1 8.0(5) . . . . ? O5 Si2 O6 Si1 127.9(4) 1_556 . . . ? Ca4 Si2 O6 Si1 -115.1(5) 7_556 . . . ? O4 Si2 O6 Ca4 -0.20(19) . . . 7_556 ? O2 Si2 O6 Ca4 123.09(17) . . . 7_556 ? O5 Si2 O6 Ca4 -117.02(18) 1_556 . . 7_556 ? O1 Si1 O7 Si1 -9.8(7) . . . 6 ? O5 Si1 O7 Si1 -131.0(6) . . . 6 ? O6 Si1 O7 Si1 111.0(6) . . . 6 ? Ca4 Si1 O7 Si1 157.1(5) 7_556 . . 6 ?