#------------------------------------------------------------------------------ #$Date: 2021-09-07 16:57:42 +0300 (Tue, 07 Sep 2021) $ #$Revision: 269026 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/00/03/3000307.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_3000307 loop_ _publ_author_name 'M\"unchhalfen, Marie' 'Schreuer, J\"urgen' 'Reuther, Christoph' 'Mehner, Erik' 'St\"ocker, Hartmut' _publ_section_title ; Elastic, piezoelectric, and dielectric properties of rare-earth calcium oxoborates RCa4O(BO3)3 (R = Er, Y, Dy, Gd, Sm, Nd, La) ; _journal_issue 9 _journal_name_full 'Journal of Applied Physics' _journal_page_first 095102 _journal_paper_doi 10.1063/5.0061747 _journal_volume 130 _journal_year 2021 _chemical_formula_moiety 'Dy Ca4 O (B O3 )3' _chemical_formula_sum 'B3 Ca4 Dy O10' _chemical_formula_weight 515.25 _chemical_name_common 'dysprosium calcium oxoborate' _space_group_crystal_system monoclinic _space_group_IT_number 8 _space_group_name_Hall 'C -2y' _space_group_name_H-M_alt 'C 1 m 1' _atom_sites_solution_hydrogens . _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 101.184(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.0865(2) _cell_length_b 16.0374(7) _cell_length_c 3.54201(11) _cell_measurement_reflns_used 3992 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 42.8390 _cell_measurement_theta_min 4.5800 _cell_volume 450.63(3) _computing_cell_refinement 'CrysAlisPro 1.171.36.24 (Rigaku OD, 2012)' _computing_data_collection 'CrysAlisCCD (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlisPro 1.171.36.24 (Rigaku OD, 2012)' _computing_molecular_graphics 'VESTA 3 ( Momma & Izumi, 2011 )' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2013)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.816 _diffrn_measurement_device_type 'Xcalibur with Sapphire2 CCD-area detector' _diffrn_measurement_method '\w and \f' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_unetI/netI 0.0445 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.816 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 4431 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.674 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 42.876 _diffrn_reflns_theta_min 2.865 _exptl_absorpt_coefficient_mu 10.610 _exptl_absorpt_correction_T_max 0.615 _exptl_absorpt_correction_T_min 0.326 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour light-green _exptl_crystal_density_diffrn 3.797 _exptl_crystal_density_meas 3.804(1) _exptl_crystal_density_method buoyancy _exptl_crystal_F_000 482 _exptl_crystal_size_max 0.2079 _exptl_crystal_size_mid 0.1653 _exptl_crystal_size_min 0.0823 _refine_diff_density_max 1.213 _refine_diff_density_min -1.227 _refine_diff_density_rms 0.209 _refine_ls_abs_structure_details ; Flack x determined using 888 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.031(9) _refine_ls_extinction_coef 0.063(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 2287 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0240 _refine_ls_R_factor_gt 0.0240 _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^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0551 _refine_ls_wR_factor_ref 0.0551 _reflns_Friedel_coverage 0.645 _reflns_Friedel_fraction_full 0.993 _reflns_Friedel_fraction_max 0.531 _reflns_number_gt 2284 _reflns_number_total 2287 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file DyCOB.cif _cod_data_source_block DyCOB _cod_depositor_comments 'Releasing structure 3000307 into public domain as published material.' _cod_original_sg_symbol_H-M 'C m' _cod_database_code 3000307 _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_res_file ; DyCOB07-R1b-kT.res created by SHELXL-2014/7 TITL DyCOB07-R1b-kT in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.086480 16.037395 3.542012 90.0000 101.1843 90.0000 ZERR 2.00 0.000228 0.000704 0.000110 0.0000 0.0028 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Dy UNIT 6.00 20.00 8.00 2.00 L.S. 10 BOND FMAP 2 PLAN 20 ACTA sump 0.50 0.001 0.5 2 1.0 3 1.0 4 exyz Dy-X CA-X exyz CA-Z Dy-Z exyz CA-Y Dy-Y eadp Dy-X CA-X eadp CA-Z Dy-Z eadp CA-Y Dy-Y WGHT 0.024200 EXTI 0.063175 FVAR 4.91888 0.88169 0.05847 0.00027 DY-X 4 0.490100 0.500000 0.719900 20.50000 0.00606 0.00867 = 0.00555 0.00000 0.00156 0.00000 CA-Y 3 0.849283 0.612505 0.393543 -31.00000 0.00717 0.00656 = 0.00679 0.00010 0.00153 -0.00049 CA-Z 3 0.231505 0.318627 1.069983 -41.00000 0.00918 0.01345 = 0.00773 -0.00081 0.00241 -0.00063 CA-X 3 0.490100 0.500000 0.719900 -20.50000 0.00606 0.00867 = 0.00555 0.00000 0.00156 0.00000 DY-Y 4 0.849283 0.612505 0.393543 31.00000 0.00717 0.00656 = 0.00679 0.00010 0.00153 -0.00049 DY-Z 4 0.231505 0.318627 1.069983 41.00000 0.00918 0.01345 = 0.00773 -0.00081 0.00241 -0.00063 O1 2 0.663764 0.500000 0.304040 10.50000 0.00871 0.01060 = 0.00890 0.00000 0.00375 0.00000 O2 2 0.291581 0.500000 1.117461 10.50000 0.00745 0.02155 = 0.01161 0.00000 0.00319 0.00000 O3 2 0.407434 0.357964 0.645957 11.00000 0.01053 0.00986 = 0.01059 -0.00009 0.00234 0.00244 O4 2 1.022976 0.731035 0.445446 11.00000 0.01535 0.00798 = 0.01512 -0.00566 0.00574 -0.00468 O5 2 0.701986 0.673930 0.837085 11.00000 0.00961 0.01491 = 0.00992 0.00095 -0.00029 0.00502 O6 2 0.030812 0.425318 0.972509 11.00000 0.01192 0.00758 = 0.01282 -0.00012 0.00244 -0.00329 B1 1 0.117018 0.500000 1.021101 10.50000 0.00646 0.00684 = 0.00653 0.00000 0.00189 0.00000 B2 1 1.043463 0.805154 0.642142 11.00000 0.00876 0.00735 = 0.00546 0.00024 0.00293 -0.00183 HKLF 4 REM DyCOB07-R1b-kT in Cm REM R1 = 0.0240 for 2284 Fo > 4sig(Fo) and 0.0240 for all 2287 data REM 92 parameters refined using 3 restraints END WGHT 0.0242 0.0000 REM Highest difference peak 1.213, deepest hole -1.227, 1-sigma level 0.209 Q1 1 0.4159 0.4731 0.7298 11.00000 0.05 1.21 Q2 1 0.5086 0.5000 0.9167 10.50000 0.05 1.13 Q3 1 0.2787 0.5000 0.9095 10.50000 0.05 0.98 Q4 1 0.5000 0.5000 0.4960 10.50000 0.05 0.98 Q5 1 0.5608 0.5266 0.7102 11.00000 0.05 0.98 Q6 1 0.6497 0.5000 0.9156 10.50000 0.05 0.95 Q7 1 0.3572 0.5000 0.9190 10.50000 0.05 0.95 Q8 1 0.4217 0.5000 1.0855 10.50000 0.05 0.90 Q9 1 0.3188 0.5000 0.5900 10.50000 0.05 0.88 Q10 1 0.6325 0.5000 0.5194 10.50000 0.05 0.83 Q11 1 0.3435 0.4752 0.7865 11.00000 0.05 0.81 Q12 1 0.3369 0.4076 0.4780 11.00000 0.05 0.79 Q13 1 0.5389 0.3769 0.8864 11.00000 0.05 0.78 Q14 1 0.5182 0.5522 0.4353 11.00000 0.05 0.77 Q15 1 0.4328 0.4308 0.5583 11.00000 0.05 0.75 Q16 1 0.5890 0.6220 0.9882 11.00000 0.05 0.72 Q17 1 0.5424 0.5704 0.8695 11.00000 0.05 0.71 Q18 1 1.1075 0.8594 0.2548 11.00000 0.05 0.71 Q19 1 0.3956 0.3803 0.4759 11.00000 0.05 0.70 Q20 1 0.7106 0.5000 0.0853 10.50000 0.05 0.70 ; _shelx_res_checksum 9221 _shelx_hkl_file ; -14 0 0 33514.3 2967.11 3 -14 0 1 39468.6 3317.82 3 -14 0 2 47725.4 3808.42 3 -14 -2 0 34777.9 3016.77 3 -14 2 0 32011.3 2907.05 3 -14 2 1 7914.33 1395.23 3 -14 -2 1 6603.48 1271.60 3 -14 2 2 23885.9 2634.48 3 -14 -2 2 23080.5 2545.19 3 -14 4 1 46672.2 3674.70 3 -14 -4 1 46025.6 3633.32 3 -14 4 2 48993.2 3881.63 3 -14 -4 2 41338.3 3507.44 3 -14 6 1 73711.2 4899.12 3 -13 1 -1 20648.4 2180.51 3 -13 -1 -1 23871.8 2383.40 3 -13 1 0 28564.4 2622.28 3 -13 -1 0 25292.2 2495.77 3 -13 -1 1 72064.9 4615.83 3 -13 1 1 66951.0 4506.09 3 -13 -1 2 25137.6 2604.71 3 -13 1 2 24170.3 2599.40 3 -13 1 3 12794.0 1894.80 3 -13 -1 3 11171.5 1764.18 3 -13 3 -1 11121.7 1562.46 3 -13 -3 -1 11525.7 1647.95 3 -13 -3 0 69345.3 4514.85 3 -13 3 0 65187.1 4290.85 3 -13 -3 1 27080.5 2604.78 3 -13 3 1 23723.6 2503.62 3 -13 3 2 14574.2 2048.85 3 -13 -3 2 14266.6 1885.17 3 -13 3 3 60047.0 4549.89 3 -13 -3 3 68127.6 4654.08 3 -13 -5 -1 86735.3 5338.28 3 -13 -5 0 22769.2 2408.98 3 -13 5 0 25223.0 2461.18 3 -13 5 1 5554.70 1159.56 3 -13 -5 1 4212.52 980.214 3 -13 5 2 90045.7 5653.77 3 -13 -5 2 87022.0 5317.33 3 -13 -5 3 25078.4 2619.34 3 -13 5 3 24121.6 2729.74 3 -13 7 0 19090.7 2151.55 3 -13 -7 0 17679.4 2136.99 3 -13 7 1 51901.6 3901.01 3 -13 -7 1 46069.4 3604.79 3 -13 7 2 28852.7 2941.06 3 -13 -7 2 29167.4 2741.80 3 -13 -7 3 20303.1 2271.07 3 -13 7 3 17988.2 2335.20 3 -13 -9 0 16772.4 2085.83 3 -13 9 1 84670.9 5253.54 3 -13 -9 1 79561.5 5056.07 3 -13 9 2 12770.6 1904.67 3 -13 -9 2 14852.6 1872.03 3 -13 11 1 15447.7 2030.82 3 -13 -11 1 16903.9 2059.37 3 -13 -11 2 37502.6 3163.11 3 -13 11 2 40740.3 3544.29 3 -12 0 -1 83961.8 4922.08 3 -12 0 0 26079.0 2452.70 3 -12 0 1 12319.9 1660.26 3 -12 0 2 164312. 8159.98 3 -12 0 3 46545.4 3723.43 3 -12 0 4 3709.26 1055.68 3 -12 -2 -2 32469.6 2864.17 3 -12 -2 -1 43673.2 3368.17 3 -12 2 -1 44763.8 3267.21 3 -12 -2 0 20387.1 2168.35 3 -12 2 0 23119.4 2247.75 3 -12 -2 1 66127.1 4294.10 3 -12 2 1 64865.8 4294.83 3 -12 -2 2 55046.3 3963.83 3 -12 2 2 59365.9 4179.71 3 -12 -2 3 10576.8 1636.23 3 -12 2 3 11406.5 1730.09 3 -12 -2 4 37903.4 3318.68 3 -12 2 4 39888.8 3508.96 3 -12 -4 -2 48063.8 3672.04 3 -12 -4 -1 6419.41 1207.23 3 -12 4 -1 6990.89 1187.18 3 -12 -4 0 48539.1 3531.87 3 -12 4 0 41238.7 3192.89 3 -12 -4 1 71140.2 4450.51 3 -12 4 1 65447.1 4418.80 3 -12 -4 2 15283.3 1887.09 3 -12 4 2 14536.4 1949.80 3 -12 -4 3 42964.2 3396.59 3 -12 4 3 33757.5 3205.01 3 -12 4 4 58453.5 4425.59 3 -12 -4 4 55331.1 4073.40 3 -12 -6 -2 12661.6 1825.99 3 -12 -6 -1 18132.8 2172.20 3 -12 -6 0 83246.4 5099.42 3 -12 6 0 82191.8 4896.86 3 -12 -6 1 22044.9 2286.16 3 -12 6 1 19127.7 2190.73 3 -12 -6 2 27171.4 2613.74 3 -12 6 2 29698.1 2883.56 3 -12 6 3 50230.3 4131.59 3 -12 -6 3 58209.9 4039.66 3 -12 6 4 26950.4 2904.68 3 -12 -8 -1 82409.3 5277.59 3 -12 -8 0 29523.3 2789.97 3 -12 8 0 27658.3 2585.63 3 -12 -8 1 39390.1 3240.84 3 -12 8 1 46987.4 3571.12 3 -12 8 2 70733.8 4879.67 3 -12 -8 2 76905.7 4725.60 3 -12 -8 3 29390.8 2748.01 3 -12 8 3 30006.8 3084.02 3 -12 -10 -1 38017.5 3392.02 3 -12 -10 0 19830.2 2283.28 3 -12 -10 1 13194.5 1749.07 3 -12 10 1 9152.19 1492.00 3 -12 10 2 69074.2 4723.56 3 -12 -10 2 63472.7 4258.71 3 -12 10 3 18371.8 2391.66 3 -12 -12 -1 11236.1 1807.98 3 -12 -12 0 33948.1 3121.21 3 -12 12 1 23103.9 2412.94 3 -12 -12 1 26054.8 2540.22 3 -12 12 2 19064.4 2256.25 3 -12 -12 2 18439.0 2070.12 3 -12 12 3 31809.5 3148.75 3 -12 -14 0 19110.7 2274.67 3 -12 -14 1 99633.5 5634.85 3 -12 14 1 87659.5 5331.34 3 -12 14 2 14887.1 1986.02 3 -11 1 -2 20005.2 2045.69 3 -11 -1 -2 22843.3 2260.14 3 -11 -1 -1 11444.0 1533.91 3 -11 1 -1 9348.72 1318.89 3 -11 1 0 121357. 6071.74 3 -11 -1 0 112370. 5975.85 3 -11 -1 1 34944.1 2852.04 3 -11 1 1 33054.1 2796.10 3 -11 -1 2 10965.4 1554.13 3 -11 1 2 11988.4 1646.20 3 -11 1 3 112296. 6246.39 3 -11 -1 3 111510. 6210.29 3 -11 1 4 34179.6 3096.70 3 -11 -1 4 33726.6 3037.58 3 -11 -3 -2 24300.1 2432.40 3 -11 3 -1 102229. 5583.23 3 -11 -3 -1 122230. 6142.59 3 -11 -3 0 26863.4 2463.90 3 -11 3 0 26263.6 2356.81 3 -11 -3 1 23622.0 2259.86 3 -11 3 1 19185.1 2102.36 3 -11 3 2 110917. 6265.98 3 -11 -3 2 122617. 6258.02 3 -11 3 3 6412.07 1257.91 3 -11 -3 3 6778.82 1210.21 3 -11 -3 4 21455.4 2325.63 3 -11 3 4 21528.3 2481.15 3 -11 -5 -2 61480.7 4258.63 3 -11 -5 -1 21597.9 2289.18 3 -11 5 -1 22590.2 2115.50 3 -11 5 0 19504.9 1987.71 3 -11 -5 0 15396.7 1886.03 3 -11 -5 1 90323.6 5086.57 3 -11 5 1 83485.2 5022.38 3 -11 5 2 54848.6 4082.68 3 -11 -5 2 67405.6 4189.00 3 -11 5 3 26469.1 2729.69 3 -11 -5 3 29701.3 2663.13 3 -11 5 4 77401.8 5176.14 3 -11 -7 -2 33843.2 3068.89 3 -11 -7 -1 35015.6 3058.70 3 -11 7 0 51620.4 3596.81 3 -11 -7 0 53073.2 3782.01 3 -11 -7 1 43579.7 3263.26 3 -11 7 1 41690.1 3247.82 3 -11 -7 2 53288.7 3701.83 3 -11 7 2 55340.5 3978.34 3 -11 -7 3 41084.4 3228.26 3 -11 7 3 41635.3 3557.62 3 -11 7 4 12675.5 1896.79 3 -11 -9 -2 27749.6 2833.53 3 -11 -9 -1 30723.6 2918.92 3 -11 9 0 93731.6 5363.53 3 -11 -9 0 112356. 5998.87 3 -11 9 1 41010.6 3216.48 3 -11 -9 1 43491.2 3292.79 3 -11 -9 2 31088.5 2711.86 3 -11 9 2 31568.9 2877.36 3 -11 -9 3 58201.1 3958.41 3 -11 9 3 60347.5 4416.00 3 -11 9 4 39784.5 3600.72 3 -11 -11 -2 27215.9 2885.99 3 -11 -11 -1 4209.58 1032.62 3 -11 -11 0 43306.0 3529.99 3 -11 11 0 49075.6 3351.11 3 -11 -11 1 37027.9 3030.87 3 -11 11 1 37353.5 3021.65 3 -11 11 2 14620.9 1914.89 3 -11 -11 2 13713.3 1707.36 3 -11 11 3 77287.5 5179.59 3 -11 11 4 40161.8 3668.76 3 -11 -13 -1 85345.7 5518.25 3 -11 -13 0 15601.3 2012.28 3 -11 -13 1 33412.0 2892.77 3 -11 13 1 33141.3 2825.57 3 -11 -13 2 80549.5 4690.82 3 -11 13 2 73425.6 4840.08 3 -11 13 3 1795.15 687.954 3 -11 -15 -1 44640.1 3777.19 3 -11 -15 0 17704.3 2223.66 3 -11 -15 1 24061.0 2397.15 3 -11 15 1 19407.8 2094.78 3 -11 15 2 39576.2 3263.61 3 -11 15 3 12769.0 1892.19 3 -11 -17 0 67696.2 4657.47 3 -11 -17 1 22148.8 2303.25 3 -11 17 2 2279.45 708.452 3 -10 0 -2 149007. 7145.84 3 -10 0 -1 40316.0 2959.58 3 -10 0 0 2147.96 604.030 3 -10 0 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8 6 3 53357.2 4083.87 4 8 -6 3 61797.5 4201.70 4 8 6 4 47936.1 4073.11 4 8 -6 4 52982.3 4072.27 4 8 8 -5 3907.00 1085.66 2 8 -8 -5 4609.88 1069.09 2 8 8 -4 124137. 6573.54 2 8 -8 -4 113626. 5974.73 2 8 -8 -3 69200.6 3748.70 2 8 8 -3 63585.4 3889.39 5 8 -8 -2 23948.0 2041.39 1 8 8 -2 21198.6 1985.34 5 8 -8 -1 174837. 7558.38 4 8 8 -1 182848. 7852.40 5 8 8 0 68458.5 3773.65 5 8 8 0 60144.1 3330.20 4 8 -8 0 65331.9 3795.76 4 8 8 1 49320.1 3033.45 5 8 8 1 48866.4 3142.87 4 8 -8 1 46969.2 3331.87 4 8 8 2 102272. 5629.12 4 8 -8 2 101740. 5732.37 4 8 8 3 16574.4 2125.99 4 8 -8 3 20747.6 2328.05 4 8 8 4 25448.8 2874.27 4 8 -8 4 24006.2 2652.68 4 8 10 -5 12243.0 1860.12 2 8 -10 -5 10434.1 1641.86 2 8 -10 -4 49124.7 3433.29 2 8 -10 -3 98820.3 4813.10 2 8 10 -3 90048.1 5090.39 5 8 10 -2 18007.1 1869.65 5 8 -10 -1 72292.1 4148.68 4 8 10 -1 79604.1 4433.67 5 8 10 0 109474. 5175.78 4 8 -10 0 122485. 5882.36 4 8 10 0 112136. 5629.46 5 8 10 1 13537.4 1475.11 5 8 10 1 16671.6 1709.46 4 8 -10 1 12298.6 1622.11 4 8 10 2 33000.3 2818.47 4 8 -10 2 33134.5 2937.36 4 8 10 3 61799.7 4540.72 4 8 -10 3 70880.0 4711.48 4 8 10 4 4867.21 1233.74 4 8 -10 4 4989.70 1142.21 4 8 12 -5 56235.9 4376.80 2 8 -12 -5 53135.7 4077.94 2 8 -12 -4 21124.2 2160.11 2 8 12 -2 91674.8 5206.34 5 8 -12 -1 47041.0 3254.50 4 8 12 -1 45843.6 3299.18 5 8 12 0 42564.4 2715.52 4 8 -12 0 39662.6 3144.52 4 8 12 0 47363.9 3207.63 5 8 12 1 80641.7 4402.00 5 8 12 1 82808.2 4555.51 4 8 -12 1 72412.6 4671.77 4 8 12 2 36279.8 3038.07 4 8 -12 2 31243.2 2898.59 4 8 12 3 37122.6 3349.94 4 8 -12 3 34486.9 3159.22 4 8 12 4 33420.1 3415.11 4 8 -12 4 38280.3 3437.25 4 8 -14 -5 30412.8 2981.07 2 8 -14 -1 84257.5 4993.56 4 8 14 -1 87348.1 5041.62 5 8 -14 0 48399.2 3595.95 4 8 14 0 46834.7 3404.72 5 8 14 1 93039.4 4943.42 4 8 -14 1 77671.8 5037.03 4 8 14 2 42272.5 3414.06 4 8 -14 2 45581.2 3623.27 4 8 14 3 6979.39 1416.66 4 8 -14 3 8505.52 1527.61 4 8 14 4 53198.4 4445.05 4 8 -14 4 53904.2 4256.01 4 8 -16 0 64414.2 4439.93 4 8 16 1 23944.2 2223.88 4 8 -16 1 20551.2 2360.99 4 8 -16 2 15446.9 2024.10 4 8 16 2 12824.2 1796.49 4 8 16 3 59487.6 4538.66 4 8 -16 3 53901.3 4246.73 4 8 -18 0 64215.5 4625.47 4 8 18 1 14862.3 1795.22 4 8 -18 1 9730.49 1634.94 4 8 18 2 29256.9 2852.61 4 8 -18 2 26722.3 2894.50 4 8 18 3 34336.7 3396.83 4 8 -18 3 38490.5 3525.48 4 8 20 1 26295.3 2525.95 4 8 -20 1 25543.2 2835.75 4 8 20 2 25284.1 2709.20 4 8 -20 2 27113.2 2892.19 4 8 20 3 8053.21 1540.44 4 8 -20 3 6397.02 1319.07 4 8 -22 2 17368.2 2374.46 4 8 22 2 12207.7 1843.30 4 9 1 -5 54668.4 4199.68 2 9 -1 -5 60211.1 4334.58 2 9 1 -4 7950.30 1326.61 2 9 -1 -4 8220.62 1331.19 2 9 1 -3 58979.1 3595.23 2 9 -1 -3 54055.6 3409.19 2 9 1 -2 114852. 5430.29 5 9 -1 -2 112150. 5110.22 2 9 1 0 66733.7 3511.50 4 9 -1 0 62265.8 3481.09 4 9 1 1 173242. 7523.27 4 9 -1 1 163772. 7459.47 4 9 1 2 14764.4 1789.01 4 9 -1 2 12781.6 1663.59 4 9 1 3 27438.1 2738.26 4 9 -1 3 26142.0 2669.30 4 9 1 4 75973.7 5219.27 4 9 -1 4 74957.0 5100.76 4 9 -3 -5 12683.6 1828.14 2 9 3 -5 16003.3 2091.32 2 9 3 -4 85734.0 5096.62 2 9 -3 -4 82673.6 4836.13 2 9 3 -3 117678. 5811.78 5 9 3 -3 129759. 6211.03 2 9 -3 -3 123767. 5809.07 2 9 3 -2 30615.5 2322.10 5 9 3 -1 172960. 7373.25 5 9 -3 -1 163802. 6893.73 4 9 3 0 77866.8 4103.79 5 9 3 0 72812.5 3824.29 4 9 -3 0 78962.2 4107.33 4 9 3 1 3403.11 730.391 4 9 -3 1 4749.05 929.521 4 9 3 2 84665.3 5046.75 4 9 -3 2 91076.6 5144.66 4 9 3 3 20500.0 2358.50 4 9 -3 3 19217.0 2248.05 4 9 3 4 2718.03 879.653 4 9 -3 4 3392.44 1037.39 4 9 5 -5 39483.6 3450.12 2 9 -5 -5 32432.2 3049.19 2 9 5 -4 88578.4 5340.64 2 9 -5 -4 96124.8 5219.14 2 9 5 -3 60504.1 3697.86 5 9 -5 -3 62663.7 3563.47 2 9 5 -2 49643.8 3201.74 5 9 5 -1 156995. 6823.74 5 9 -5 -1 139670. 6327.59 4 9 5 0 72058.4 3987.42 5 9 5 0 68954.5 3692.92 4 9 -5 0 73577.5 4020.91 4 9 5 1 54447.1 3385.36 4 9 -5 1 47077.5 3337.03 4 9 5 2 87821.4 5064.75 4 9 -5 2 79795.4 4915.24 4 9 5 3 31201.6 3010.62 4 9 -5 3 35615.6 3145.73 4 9 5 4 19799.4 2501.98 4 9 -5 4 20914.1 2478.26 4 9 7 -5 27356.0 2850.12 2 9 -7 -5 23090.9 2504.91 2 9 7 -4 14434.1 1888.01 2 9 -7 -4 14414.1 1706.96 2 9 7 -3 48948.9 3265.58 5 9 -7 -3 50629.0 3088.72 2 9 7 -2 51444.7 3311.09 5 9 7 -1 57120.7 3522.41 5 9 -7 -1 58413.0 3427.18 4 9 7 0 68065.5 3954.30 5 9 7 0 69052.3 3662.13 4 9 -7 0 70054.6 4020.50 4 9 7 1 71076.0 3980.44 5 9 7 1 73449.9 4197.84 4 9 -7 1 71832.5 4393.85 4 9 7 2 51813.3 3685.55 4 9 -7 2 48017.5 3639.22 4 9 7 3 36226.2 3307.86 4 9 -7 3 38493.9 3343.75 4 9 7 4 25842.6 2922.58 4 9 -7 4 28458.9 2915.39 4 9 9 -5 36899.4 3424.35 2 9 -9 -5 35559.1 3151.36 2 9 -9 -4 12718.7 1601.04 2 9 9 -2 63709.4 3948.99 5 9 9 -1 40699.4 2888.69 5 9 -9 -1 33916.1 2618.88 4 9 9 0 104727. 5270.82 5 9 9 0 98215.2 4813.60 4 9 -9 0 103297. 5428.37 4 9 9 1 48610.1 3150.75 5 9 9 1 47228.1 3199.94 4 9 -9 1 43933.2 3334.08 4 9 9 2 23784.8 2376.57 4 9 -9 2 21972.6 2417.21 4 9 9 3 55218.4 4233.85 4 9 -9 3 54770.9 4160.11 4 9 9 4 35844.4 3522.37 4 9 -9 4 41948.0 3668.04 4 9 11 -5 44407.9 3845.68 2 9 -11 -5 47992.3 3738.14 2 9 -11 -1 27757.1 2408.81 4 9 11 -1 25369.8 2372.16 5 9 11 0 31316.1 2595.24 5 9 -11 0 35023.7 2837.87 4 9 11 1 105101. 5412.33 5 9 -11 1 92612.2 5675.32 4 9 11 2 18269.2 2070.58 4 9 -11 2 15047.1 2029.06 4 9 11 3 9308.83 1659.39 4 9 -11 3 9410.39 1651.15 4 9 11 4 36124.2 3529.48 4 9 -11 4 32200.8 3202.41 4 9 -13 -1 129791. 6679.19 4 9 -13 0 59059.6 4109.40 4 9 13 1 11428.8 1521.41 4 9 -13 1 10121.8 1544.09 4 9 13 2 99886.3 5756.30 4 9 -13 2 92943.1 5796.46 4 9 13 3 26463.1 2826.63 4 9 -13 3 23910.7 2748.55 4 9 -15 -1 36768.9 3116.40 4 9 -15 0 22001.9 2403.79 4 9 15 1 23352.8 2297.46 4 9 -15 1 22558.4 2467.44 4 9 15 2 29473.8 2829.04 4 9 -15 2 31339.3 3049.18 4 9 15 3 13896.5 2072.30 4 9 -15 3 13287.7 1936.60 4 9 -17 0 20046.9 2414.61 4 9 17 1 85678.3 5129.41 4 9 -17 1 93066.5 5793.61 4 9 17 2 3560.38 994.285 4 9 -17 2 3754.70 1004.29 4 9 17 3 13313.1 2067.64 4 9 -17 3 13465.7 2065.53 4 9 -19 0 53135.9 4266.91 4 9 -19 1 23230.8 2668.58 4 9 19 2 22856.2 2582.40 4 9 -19 2 23397.9 2719.53 4 9 -21 1 10751.7 1865.69 4 9 21 2 34086.1 3245.08 4 9 -21 2 38776.2 3604.03 4 10 0 -5 19585.3 2333.10 2 10 0 -4 92962.7 5301.73 2 10 0 -3 985.836 330.897 2 10 0 0 4621.97 821.919 4 10 0 1 47160.1 3180.49 4 10 0 2 134669. 6903.70 4 10 0 3 786.368 424.280 4 10 0 4 15907.3 2168.91 4 10 2 -5 57122.4 4285.01 2 10 -2 -5 59976.0 4316.94 2 10 2 -4 19188.2 2167.54 2 10 -2 -4 24728.1 2335.92 2 10 2 -3 58104.9 3637.35 2 10 -2 -3 53963.2 3371.32 2 10 2 -2 61959.0 3751.62 5 10 2 0 77402.7 4097.48 4 10 -2 0 83208.9 4332.69 4 10 2 1 34935.6 2684.67 4 10 -2 1 34987.5 2694.00 4 10 2 2 39869.5 3157.63 4 10 -2 2 36899.6 3066.30 4 10 2 3 53269.9 4024.35 4 10 -2 3 46678.6 3759.62 4 10 2 4 15659.0 2198.10 4 10 -2 4 14337.1 2037.86 4 10 4 -5 38979.3 3436.94 2 10 -4 -5 39807.4 3395.04 2 10 4 -4 17511.9 2031.04 2 10 -4 -4 16781.3 1873.19 2 10 4 -3 138811. 6729.84 2 10 4 -2 65367.4 3903.12 5 10 4 -1 8701.43 1215.97 5 10 -4 -1 7256.06 1007.63 4 10 4 0 111747. 5358.41 4 10 -4 0 121446. 5751.40 4 10 4 1 47964.6 3236.96 4 10 -4 1 42796.5 3150.17 4 10 4 2 6502.10 1221.85 4 10 -4 2 3867.75 914.192 4 10 4 3 54978.3 4182.74 4 10 -4 3 56951.2 4203.96 4 10 4 4 21661.3 2615.65 4 10 -4 4 25605.9 2773.25 4 10 6 -5 15931.3 2176.88 2 10 -6 -5 20860.1 2341.67 2 10 6 -4 51952.4 3773.56 2 10 -6 -4 43109.1 3245.47 2 10 6 -2 37589.0 2853.97 5 10 6 -1 88318.5 4854.23 5 10 -6 -1 90039.0 4620.00 4 10 6 0 69348.7 4109.78 5 10 -6 0 74769.9 4247.86 4 10 6 1 45468.7 3139.01 4 10 -6 1 39337.2 3077.07 4 10 6 2 49550.6 3580.05 4 10 -6 2 38635.5 3278.76 4 10 6 3 20794.1 2426.62 4 10 -6 3 17967.1 2262.16 4 10 6 4 32519.7 3236.19 4 10 -6 4 31406.7 3143.90 4 10 8 -5 52593.9 4124.52 2 10 -8 -5 49557.0 3820.69 2 10 8 -4 17560.2 2139.89 2 10 -8 -1 43697.3 3028.02 4 10 -8 0 68647.0 4186.79 4 10 8 1 87442.1 4849.91 4 10 -8 1 83468.7 5010.08 4 10 8 2 64531.4 4343.37 4 10 -8 2 62690.5 4402.15 4 10 8 3 29214.9 2973.01 4 10 -8 3 31156.1 3045.22 4 10 -10 -1 110946. 5812.23 4 10 -10 0 8226.86 1311.25 4 10 10 1 18867.7 1965.48 4 10 -10 1 17728.6 2068.01 4 10 10 2 59994.9 4171.89 4 10 -10 2 56713.9 4233.72 4 10 10 3 4121.58 1056.03 4 10 -10 3 2351.64 798.859 4 10 -12 -1 49728.2 3599.97 4 10 -12 0 61695.0 4206.60 4 10 12 1 35203.9 2806.54 4 10 -12 1 30248.3 2892.66 4 10 12 2 23238.7 2460.52 4 10 -12 2 23452.5 2636.55 4 10 12 3 28108.2 2940.24 4 10 -12 3 23830.3 2713.91 4 10 -14 -1 5505.34 1164.54 4 10 -14 0 98726.5 5890.58 4 10 14 1 25725.4 2456.37 4 10 -14 1 30927.5 2946.80 4 10 14 2 6986.86 1312.54 4 10 -14 2 9392.60 1655.61 4 10 14 3 77420.8 5251.13 4 10 -14 3 73102.7 5158.51 4 10 -16 0 5933.19 1240.38 4 10 -16 1 11680.0 1860.31 4 10 16 2 44043.4 3589.58 4 10 -16 2 37203.2 3528.32 4 10 -18 0 11183.1 1846.15 4 10 -18 1 35180.4 3382.55 4 10 18 2 45975.1 3740.41 4 10 -18 2 41890.5 3794.43 4 10 -20 1 16917.3 2375.76 4 11 1 -5 4714.71 1127.55 2 11 -1 -5 5150.87 1121.60 2 11 1 -4 39224.8 3113.65 2 11 -1 -4 32415.4 2827.11 2 11 1 -3 104653. 5366.59 2 11 1 0 127701. 6019.08 4 11 -1 0 131474. 6129.97 4 11 -1 1 10801.7 1449.65 4 11 1 1 7614.37 1220.75 4 11 1 2 29016.8 2680.85 4 11 -1 2 26843.4 2624.74 4 11 1 3 50219.5 3920.88 4 11 -1 3 47881.7 3855.48 4 11 3 -5 68122.2 4660.53 2 11 -3 -5 63068.3 4462.37 2 11 3 -4 29484.7 2723.45 2 11 3 -3 4547.22 935.372 2 11 -3 0 19771.6 1922.30 4 11 3 1 114330. 5964.87 4 11 -3 1 122612. 6186.62 4 11 3 2 25010.9 2509.87 4 11 -3 2 23750.3 2443.51 4 11 3 3 9705.38 1645.69 4 11 -3 3 7050.43 1422.42 4 11 5 -4 62277.6 4269.50 2 11 5 -3 30479.6 2564.19 2 11 -5 0 21253.4 2025.39 4 11 5 1 26834.2 2389.88 4 11 -5 1 29210.9 2594.69 4 11 5 2 62636.7 4193.32 4 11 -5 2 55649.2 4108.75 4 11 5 3 12024.5 1838.02 4 11 -5 3 10638.3 1718.27 4 11 7 -4 18099.6 2150.15 2 11 -7 -1 46395.0 3144.78 4 11 -7 0 58987.2 3861.19 4 11 7 1 43614.4 3182.63 4 11 -7 1 39857.3 3208.47 4 11 7 2 33848.1 2982.62 4 11 -7 2 30790.9 2922.68 4 11 7 3 34086.6 3194.82 4 11 -7 3 26642.9 2889.26 4 11 9 -4 45594.8 3634.30 2 11 -9 -1 60128.9 3872.16 4 11 -9 0 98110.8 5491.83 4 11 9 1 22191.6 2200.50 4 11 -9 1 25246.5 2509.73 4 11 9 2 36677.4 3191.01 4 11 -9 2 36398.0 3246.03 4 11 9 3 48686.0 3969.23 4 11 -9 3 48100.8 3943.26 4 11 11 -4 29519.1 2899.96 2 11 -11 -1 29529.9 2641.92 4 11 -11 0 52540.1 3815.61 4 11 11 1 5290.95 1022.16 4 11 -11 1 5088.70 1119.80 4 11 11 2 22440.2 2440.34 4 11 -11 2 22050.0 2526.53 4 11 11 3 19676.6 2431.02 4 11 -11 3 17933.9 2311.15 4 11 -13 -1 29591.3 2762.78 4 11 -13 0 16740.7 2112.50 4 11 -13 1 92493.3 5714.21 4 11 13 2 22839.3 2484.67 4 11 -13 2 19349.9 2438.11 4 11 -15 -1 16221.1 2088.02 4 11 -15 0 18406.0 2279.48 4 11 -15 1 41489.9 3653.23 4 11 15 2 21987.3 2414.13 4 11 -15 2 20263.6 2491.70 4 11 -17 0 60633.8 4582.66 4 11 -17 1 1688.67 758.049 4 11 -19 0 27610.4 2995.62 4 11 -19 1 21078.3 2580.26 4 12 0 1 79684.0 4706.48 4 12 0 2 19452.2 2202.67 4 12 0 3 27191.7 2780.27 4 12 -2 0 25720.0 2248.97 4 12 2 1 42830.5 3181.10 4 12 -2 1 46897.6 3396.07 4 12 2 2 40685.1 3336.14 4 12 -2 2 45245.9 3536.45 4 12 2 3 11004.2 1702.61 4 12 -2 3 8910.94 1578.80 4 12 4 -4 58663.8 4048.11 2 12 -4 0 38096.6 2899.99 4 12 4 1 5972.35 1065.93 4 12 -4 1 6070.00 1151.79 4 12 4 2 51565.7 3813.63 4 12 -4 2 50398.9 3863.10 4 12 4 3 21834.7 2478.07 4 12 -4 3 25440.3 2682.73 4 12 6 -4 32492.4 2947.11 2 12 6 -3 47515.2 3365.45 2 12 -6 0 76050.6 4567.42 4 12 6 1 15773.0 1820.87 4 12 -6 1 15715.4 1921.61 4 12 6 2 14140.1 1883.17 4 12 -6 2 8824.16 1532.96 4 12 8 -4 22285.9 2416.24 2 12 -8 0 41461.1 3192.38 4 12 -8 1 83053.5 5114.07 4 12 8 2 25622.4 2591.43 4 12 -8 2 29356.2 2883.74 4 12 -10 0 18891.6 2146.58 4 12 -10 1 43379.2 3521.55 4 12 10 2 6829.73 1330.87 4 12 -10 2 6931.26 1415.72 4 12 -12 -1 30806.2 2802.27 4 12 -12 0 32931.2 3026.91 4 12 -12 1 10443.3 1658.58 4 12 12 2 21377.8 2391.81 4 12 -12 2 23578.9 2602.74 4 12 -14 -1 102426. 5996.43 4 12 -14 0 18246.7 2256.23 4 12 -14 1 8248.77 1572.81 4 12 -16 0 23827.7 2663.73 4 12 -16 1 19998.0 2482.51 4 12 -18 0 19213.5 2427.70 4 13 1 1 27627.4 2509.14 4 13 -1 1 27021.7 2538.63 4 13 1 2 32938.8 2972.59 4 13 -1 2 31436.0 2954.30 4 13 -3 1 12830.3 1731.81 4 13 3 2 12316.1 1706.52 4 13 -3 2 11544.8 1754.51 4 13 -5 1 65130.7 4364.20 4 13 5 2 6398.82 1180.61 4 13 -5 2 5619.27 1172.44 4 13 -7 0 19063.7 2085.59 4 13 -7 1 21824.4 2366.68 4 13 7 2 29948.1 2800.04 4 13 -7 2 27748.0 2823.14 4 13 -9 0 15629.5 1938.00 4 13 -9 1 6010.63 1200.69 4 13 -11 0 7912.16 1407.03 4 13 -11 1 34830.7 3144.21 4 13 -13 0 72782.8 4901.72 4 13 -13 1 19546.8 2329.82 4 13 -15 0 26563.3 2767.30 4 14 -4 1 38205.4 3149.70 4 14 -6 1 19631.1 2212.40 4 14 -8 1 14191.2 1883.79 4 0 0 0 0.00 0.00 0 TITL DyCOB07-R1b-kT in Cm REM Cm (#8 in standard setting) CELL 0.71073 8.086480 16.037395 3.542012 90.0000 101.1843 90.0000 ZERR 2.00 0.000228 0.000704 0.000110 0.0000 0.0028 0.0000 LATT -7 SYMM x,-y, z SFAC B O Ca Dy UNIT 6.00 20.00 8.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 12016 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' 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 Dy-X Dy 0.49010(2) 0.5000 0.71990(2) 0.00670(8) Uani 0.882(3) 2 d S T P . . Ca-Y Ca 0.84928(8) 0.61251(4) 0.39354(18) 0.00682(18) Uani 0.9415(13) 1 d . . P . . Ca-Z Ca 0.23150(10) 0.31863(6) 1.0700(2) 0.0100(3) Uani 1.0000(16) 1 d . . P . . Ca-X Ca 0.49010(2) 0.5000 0.71990(2) 0.00670(8) Uani 0.118(3) 2 d S T P . . Dy-Y Dy 0.84928(8) 0.61251(4) 0.39354(18) 0.00682(18) Uani 0.0585(13) 1 d . . P . . Dy-Z Dy 0.23150(10) 0.31863(6) 1.0700(2) 0.0100(3) Uani 0.0003(16) 1 d . . P . . O1 O 0.6638(7) 0.5000 0.3040(15) 0.0091(8) Uani 1 2 d S T P . . O2 O 0.2916(7) 0.5000 1.1175(16) 0.0134(10) Uani 1 2 d S T P . . O3 O 0.4074(4) 0.3580(2) 0.6460(9) 0.0103(5) Uani 1 1 d . . . . . O4 O 1.0230(4) 0.7310(2) 0.4454(10) 0.0124(6) Uani 1 1 d . . . . . O5 O 0.7020(4) 0.6739(2) 0.8371(9) 0.0118(6) Uani 1 1 d . . . . . O6 O 0.0308(4) 0.4253(2) 0.9725(9) 0.0108(5) Uani 1 1 d . . . . . B1 B 0.1170(8) 0.5000 1.0211(17) 0.0065(9) Uani 1 2 d S T P . . B2 B 1.0435(6) 0.8052(3) 0.6421(12) 0.0070(7) Uani 1 1 d . . . . . 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 Dy-X 0.00606(10) 0.00867(13) 0.00555(10) 0.000 0.00156(6) 0.000 Ca-Y 0.0072(3) 0.0066(3) 0.0068(3) 0.00010(18) 0.00153(18) -0.00049(19) Ca-Z 0.0092(3) 0.0135(5) 0.0077(3) -0.0008(2) 0.0024(2) -0.0006(3) Ca-X 0.00606(10) 0.00867(13) 0.00555(10) 0.000 0.00156(6) 0.000 Dy-Y 0.0072(3) 0.0066(3) 0.0068(3) 0.00010(18) 0.00153(18) -0.00049(19) Dy-Z 0.0092(3) 0.0135(5) 0.0077(3) -0.0008(2) 0.0024(2) -0.0006(3) O1 0.0087(18) 0.011(2) 0.0089(18) 0.000 0.0038(13) 0.000 O2 0.0074(19) 0.022(3) 0.012(2) 0.000 0.0032(15) 0.000 O3 0.0105(11) 0.0099(14) 0.0106(12) -0.0001(10) 0.0023(9) 0.0024(10) O4 0.0154(13) 0.0080(14) 0.0151(13) -0.0057(10) 0.0057(10) -0.0047(11) O5 0.0096(11) 0.0149(16) 0.0099(12) 0.0010(10) -0.0003(9) 0.0050(11) O6 0.0119(12) 0.0076(15) 0.0128(12) -0.0001(10) 0.0024(9) -0.0033(10) B1 0.0065(19) 0.007(3) 0.007(2) 0.000 0.0019(16) 0.000 B2 0.0088(15) 0.0073(19) 0.0055(14) 0.0002(12) 0.0029(12) -0.0018(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -0.1892 4.4098 '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 O1 Dy-X O1 104.2(2) . 1_556 O1 Dy-X O2 175.8(2) . . O1 Dy-X O2 80.0(2) 1_556 . O1 Dy-X O3 97.32(9) . . O1 Dy-X O3 102.26(8) 1_556 . O2 Dy-X O3 81.63(8) . . O1 Dy-X O3 97.32(9) . 2_565 O1 Dy-X O3 102.26(8) 1_556 2_565 O2 Dy-X O3 81.63(8) . 2_565 O3 Dy-X O3 147.27(16) . 2_565 O1 Dy-X O2 79.1(2) . 1_554 O1 Dy-X O2 176.7(2) 1_556 1_554 O2 Dy-X O2 96.7(2) . 1_554 O3 Dy-X O2 77.13(8) . 1_554 O3 Dy-X O2 77.13(8) 2_565 1_554 O1 Dy-X Ca-X 38.29(14) . 1_554 O1 Dy-X Ca-X 142.52(14) 1_556 1_554 O2 Dy-X Ca-X 137.51(14) . 1_554 O3 Dy-X Ca-X 86.81(7) . 1_554 O3 Dy-X Ca-X 86.81(7) 2_565 1_554 O2 Dy-X Ca-X 40.83(13) 1_554 1_554 O1 Dy-X Dy-X 38.29(14) . 1_554 O1 Dy-X Dy-X 142.52(14) 1_556 1_554 O2 Dy-X Dy-X 137.51(14) . 1_554 O3 Dy-X Dy-X 86.81(7) . 1_554 O3 Dy-X Dy-X 86.81(7) 2_565 1_554 O2 Dy-X Dy-X 40.83(13) 1_554 1_554 Ca-X Dy-X Dy-X 0.0 1_554 1_554 O1 Dy-X Ca-X 141.72(14) . 1_556 O1 Dy-X Ca-X 37.48(14) 1_556 1_556 O2 Dy-X Ca-X 42.48(14) . 1_556 O3 Dy-X Ca-X 93.19(7) . 1_556 O3 Dy-X Ca-X 93.19(7) 2_565 1_556 O2 Dy-X Ca-X 139.17(13) 1_554 1_556 Ca-X Dy-X Ca-X 180.0 1_554 1_556 Dy-X Dy-X Ca-X 180.0 1_554 1_556 O1 Dy-X Dy-X 141.72(14) . 1_556 O1 Dy-X Dy-X 37.48(14) 1_556 1_556 O2 Dy-X Dy-X 42.48(14) . 1_556 O3 Dy-X Dy-X 93.19(7) . 1_556 O3 Dy-X Dy-X 93.19(7) 2_565 1_556 O2 Dy-X Dy-X 139.17(13) 1_554 1_556 Ca-X Dy-X Dy-X 180.0 1_554 1_556 Dy-X Dy-X Dy-X 180.0 1_554 1_556 Ca-X Dy-X Dy-X 0.0 1_556 1_556 O1 Dy-X Dy-Y 34.63(8) . 2_565 O1 Dy-X Dy-Y 84.40(12) 1_556 2_565 O2 Dy-X Dy-Y 147.49(6) . 2_565 O3 Dy-X Dy-Y 74.06(8) . 2_565 O3 Dy-X Dy-Y 129.79(8) 2_565 2_565 O2 Dy-X Dy-Y 98.54(12) 1_554 2_565 Ca-X Dy-X Dy-Y 62.988(10) 1_554 2_565 Dy-X Dy-X Dy-Y 62.988(10) 1_554 2_565 Ca-X Dy-X Dy-Y 117.013(10) 1_556 2_565 Dy-X Dy-X Dy-Y 117.013(10) 1_556 2_565 O1 Dy-X Ca-Y 34.63(8) . 2_565 O1 Dy-X Ca-Y 84.40(12) 1_556 2_565 O2 Dy-X Ca-Y 147.49(6) . 2_565 O3 Dy-X Ca-Y 74.06(8) . 2_565 O3 Dy-X Ca-Y 129.79(8) 2_565 2_565 O2 Dy-X Ca-Y 98.54(12) 1_554 2_565 Ca-X Dy-X Ca-Y 62.988(10) 1_554 2_565 Dy-X Dy-X Ca-Y 62.988(10) 1_554 2_565 Ca-X Dy-X Ca-Y 117.013(10) 1_556 2_565 Dy-X Dy-X Ca-Y 117.013(10) 1_556 2_565 Dy-Y Dy-X Ca-Y 0.0 2_565 2_565 O5 Ca-Y O1 90.13(15) 1_554 . O5 Ca-Y O4 85.61(13) 1_554 . O1 Ca-Y O4 175.70(15) . . O5 Ca-Y O6 168.59(13) 1_554 2_665 O1 Ca-Y O6 101.25(15) . 2_665 O4 Ca-Y O6 83.00(13) . 2_665 O5 Ca-Y O5 98.40(12) 1_554 . O1 Ca-Y O5 91.09(15) . . O4 Ca-Y O5 88.94(12) . . O6 Ca-Y O5 80.68(11) 2_665 . O5 Ca-Y O6 81.50(12) 1_554 2_664 O1 Ca-Y O6 100.23(15) . 2_664 O4 Ca-Y O6 79.75(12) . 2_664 O6 Ca-Y O6 97.15(12) 2_665 2_664 O5 Ca-Y O6 168.67(13) . 2_664 O5 Ca-Y B2 75.64(12) 1_554 4_465 O1 Ca-Y B2 80.75(14) . 4_465 O4 Ca-Y B2 97.57(13) . 4_465 O6 Ca-Y B2 105.11(12) 2_665 4_465 O5 Ca-Y B2 25.12(11) . 4_465 O6 Ca-Y B2 157.12(12) 2_664 4_465 O5 Ca-Y B1 99.33(13) 1_554 1_654 O1 Ca-Y B1 88.69(14) . 1_654 O4 Ca-Y B1 92.59(11) . 1_654 O6 Ca-Y B1 81.97(14) 2_665 1_654 O5 Ca-Y B1 162.27(13) . 1_654 O6 Ca-Y B1 21.27(11) 2_664 1_654 B2 Ca-Y B1 168.22(13) 4_465 1_654 O5 Ca-Y Ca-Y 138.71(8) 1_554 1_556 O1 Ca-Y Ca-Y 90.64(13) . 1_556 O4 Ca-Y Ca-Y 92.16(8) . 1_556 O6 Ca-Y Ca-Y 41.50(8) 2_665 1_556 O5 Ca-Y Ca-Y 40.30(8) . 1_556 O6 Ca-Y Ca-Y 138.66(8) 2_664 1_556 B2 Ca-Y Ca-Y 63.78(8) 4_465 1_556 B1 Ca-Y Ca-Y 121.97(10) 1_654 1_556 O5 Ca-Y Dy-Y 138.71(8) 1_554 1_556 O1 Ca-Y Dy-Y 90.64(13) . 1_556 O4 Ca-Y Dy-Y 92.16(8) . 1_556 O6 Ca-Y Dy-Y 41.50(8) 2_665 1_556 O5 Ca-Y Dy-Y 40.30(8) . 1_556 O6 Ca-Y Dy-Y 138.66(8) 2_664 1_556 B2 Ca-Y Dy-Y 63.78(8) 4_465 1_556 B1 Ca-Y Dy-Y 121.97(10) 1_654 1_556 Ca-Y Ca-Y Dy-Y 0.00(3) 1_556 1_556 O5 Ca-Y Ca-Y 41.29(8) 1_554 1_554 O1 Ca-Y Ca-Y 89.36(13) . 1_554 O4 Ca-Y Ca-Y 87.84(8) . 1_554 O6 Ca-Y Ca-Y 138.50(8) 2_665 1_554 O5 Ca-Y Ca-Y 139.70(8) . 1_554 O6 Ca-Y Ca-Y 41.34(8) 2_664 1_554 B2 Ca-Y Ca-Y 116.22(8) 4_465 1_554 B1 Ca-Y Ca-Y 58.03(10) 1_654 1_554 Ca-Y Ca-Y Ca-Y 180.0 1_556 1_554 Dy-Y Ca-Y Ca-Y 180.0 1_556 1_554 O5 Ca-Y Dy-Y 41.29(8) 1_554 1_554 O1 Ca-Y Dy-Y 89.36(13) . 1_554 O4 Ca-Y Dy-Y 87.84(8) . 1_554 O6 Ca-Y Dy-Y 138.50(8) 2_665 1_554 O5 Ca-Y Dy-Y 139.70(8) . 1_554 O6 Ca-Y Dy-Y 41.34(8) 2_664 1_554 B2 Ca-Y Dy-Y 116.22(8) 4_465 1_554 B1 Ca-Y Dy-Y 58.03(10) 1_654 1_554 Ca-Y Ca-Y Dy-Y 180.0 1_556 1_554 Dy-Y Ca-Y Dy-Y 180.0 1_556 1_554 Ca-Y Ca-Y Dy-Y 0.00(2) 1_554 1_554 O3 Ca-Z O6 102.65(12) 1_556 . O3 Ca-Z O3 98.29(13) 1_556 . O6 Ca-Z O3 101.45(12) . . O3 Ca-Z O5 123.42(12) 1_556 3_445 O6 Ca-Z O5 128.45(11) . 3_445 O3 Ca-Z O5 94.04(12) . 3_445 O3 Ca-Z O4 88.89(12) 1_556 2_466 O6 Ca-Z O4 77.81(11) . 2_466 O3 Ca-Z O4 172.75(12) . 2_466 O5 Ca-Z O4 81.06(12) 3_445 2_466 O3 Ca-Z O4 176.59(12) 1_556 2_465 O6 Ca-Z O4 77.53(11) . 2_465 O3 Ca-Z O4 84.98(11) . 2_465 O5 Ca-Z O4 55.09(10) 3_445 2_465 O4 Ca-Z O4 87.82(12) 2_466 2_465 O3 Ca-Z B2 148.09(14) 1_556 2_465 O6 Ca-Z B2 98.76(13) . 2_465 O3 Ca-Z B2 100.33(12) . 2_465 O5 Ca-Z B2 29.76(12) 3_445 2_465 O4 Ca-Z B2 72.78(12) 2_466 2_465 O4 Ca-Z B2 29.30(12) 2_465 2_465 O3 Ca-Z O4 54.25(11) 1_556 3_446 O6 Ca-Z O4 156.89(11) . 3_446 O3 Ca-Z O4 83.21(11) . 3_446 O5 Ca-Z O4 73.04(10) 3_445 3_446 O4 Ca-Z O4 100.32(9) 2_466 3_446 O4 Ca-Z O4 125.57(7) 2_465 3_446 B2 Ca-Z O4 102.67(12) 2_465 3_446 O3 Ca-Z B2 27.94(13) 1_556 3_446 O6 Ca-Z B2 129.64(13) . 3_446 O3 Ca-Z B2 85.11(12) . 3_446 O5 Ca-Z B2 100.22(12) 3_445 3_446 O4 Ca-Z B2 100.97(12) 2_466 3_446 O4 Ca-Z B2 152.52(13) 2_465 3_446 B2 Ca-Z B2 129.48(8) 2_465 3_446 O4 Ca-Z B2 27.49(12) 3_446 3_446 O3 Ca-Z O2 67.55(15) 1_556 . O6 Ca-Z O2 52.28(13) . . O3 Ca-Z O2 69.98(14) . . O5 Ca-Z O2 162.62(14) 3_445 . O4 Ca-Z O2 114.14(14) 2_466 . O4 Ca-Z O2 114.72(14) 2_465 . B2 Ca-Z O2 143.71(15) 2_465 . O4 Ca-Z O2 110.39(13) 3_446 . B2 Ca-Z O2 85.58(15) 3_446 . O3 Ca-Z B1 85.34(14) 1_556 . O6 Ca-Z B1 25.61(14) . . O3 Ca-Z B1 85.54(14) . . O5 Ca-Z B1 150.83(14) 3_445 . O4 Ca-Z B1 96.12(14) 2_466 . O4 Ca-Z B1 95.91(14) 2_465 . B2 Ca-Z B1 121.68(15) 2_465 . O4 Ca-Z B1 135.52(14) 3_446 . B2 Ca-Z B1 108.78(15) 3_446 . O2 Ca-Z B1 26.67(16) . . O3 Ca-Z B2 91.68(11) 1_556 3_445 O6 Ca-Z B2 124.71(13) . 3_445 O3 Ca-Z B2 23.27(12) . 3_445 O5 Ca-Z B2 79.11(12) 3_445 3_445 O4 Ca-Z B2 156.57(13) 2_466 3_445 O4 Ca-Z B2 90.97(11) 2_465 3_445 B2 Ca-Z B2 95.30(12) 2_465 3_445 O4 Ca-Z B2 61.89(11) 3_446 3_445 B2 Ca-Z B2 70.65(10) 3_446 3_445 O2 Ca-Z B2 87.55(15) . 3_445 B1 Ca-Z B2 107.28(15) . 3_445 Dy-X O1 Ca-X 104.2 . 1_554 Dy-X O1 Dy-X 104.2(2) . 1_554 Ca-X O1 Dy-X 0.0 1_554 1_554 Dy-X O1 Dy-Y 112.51(16) . 2_565 Ca-X O1 Dy-Y 113.17(16) 1_554 2_565 Dy-X O1 Dy-Y 113.17(16) 1_554 2_565 Dy-X O1 Ca-Y 112.51(16) . 2_565 Ca-X O1 Ca-Y 113.17(16) 1_554 2_565 Dy-X O1 Ca-Y 113.17(16) 1_554 2_565 Dy-Y O1 Ca-Y 0.0 2_565 2_565 Dy-X O1 Ca-Y 112.51(16) . . Ca-X O1 Ca-Y 113.17(16) 1_554 . Dy-X O1 Ca-Y 113.17(16) 1_554 . Dy-Y O1 Ca-Y 101.6 2_565 . Ca-Y O1 Ca-Y 101.6(2) 2_565 . B1 O2 Dy-X 129.7(4) . . B1 O2 Ca-X 133.6(4) . 1_556 Dy-X O2 Ca-X 96.7 . 1_556 B1 O2 Dy-X 133.6(4) . 1_556 Dy-X O2 Dy-X 96.7(2) . 1_556 Ca-X O2 Dy-X 0.0 1_556 1_556 B1 O2 Ca-Z 80.64(11) . . Dy-X O2 Ca-Z 95.20(11) . . Ca-X O2 Ca-Z 97.16(11) 1_556 . Dy-X O2 Ca-Z 97.16(11) 1_556 . B1 O2 Ca-Z 80.64(11) . 2_565 Dy-X O2 Ca-Z 95.20(11) . 2_565 Ca-X O2 Ca-Z 97.16(11) 1_556 2_565 Dy-X O2 Ca-Z 97.16(11) 1_556 2_565 Ca-Z O2 Ca-Z 161.2(2) . 2_565 B2 O3 Dy-Z 100.1(3) 3_445 1_554 B2 O3 Ca-Z 100.1(3) 3_445 1_554 Dy-Z O3 Ca-Z 0.0 1_554 1_554 B2 O3 Ca-Z 114.9(3) 3_445 . Dy-Z O3 Ca-Z 98.3 1_554 . Ca-Z O3 Ca-Z 98.29(13) 1_554 . B2 O3 Dy-X 112.3(3) 3_445 . Dy-Z O3 Dy-X 117.79(14) 1_554 . Ca-Z O3 Dy-X 117.79(14) 1_554 . Ca-Z O3 Dy-X 112.34(13) . . B2 O4 Ca-Y 138.8(3) . . B2 O4 Dy-Z 121.6(3) . 2_664 Ca-Y O4 Dy-Z 99.03(13) . 2_664 B2 O4 Ca-Z 121.6(3) . 2_664 Ca-Y O4 Ca-Z 99.03(13) . 2_664 Dy-Z O4 Ca-Z 0.0 2_664 2_664 B2 O4 Dy-Z 80.8(2) . 2_665 Ca-Y O4 Dy-Z 95.55(13) . 2_665 Dy-Z O4 Dy-Z 87.82(12) 2_664 2_665 Ca-Z O4 Dy-Z 87.82(12) 2_664 2_665 B2 O4 Ca-Z 80.8(2) . 2_665 Ca-Y O4 Ca-Z 95.55(13) . 2_665 Dy-Z O4 Ca-Z 87.8 2_664 2_665 Ca-Z O4 Ca-Z 87.82(12) 2_664 2_665 Dy-Z O4 Ca-Z 0.0 2_665 2_665 B2 O4 Dy-Z 79.4(3) . 3_554 Ca-Y O4 Dy-Z 86.24(11) . 3_554 Dy-Z O4 Dy-Z 119.83(13) 2_664 3_554 Ca-Z O4 Dy-Z 119.83(13) 2_664 3_554 Dy-Z O4 Dy-Z 151.74(14) 2_665 3_554 Ca-Z O4 Dy-Z 151.74(14) 2_665 3_554 B2 O4 Ca-Z 79.4(3) . 3_554 Ca-Y O4 Ca-Z 86.24(11) . 3_554 Dy-Z O4 Ca-Z 119.8 2_664 3_554 Ca-Z O4 Ca-Z 119.83(13) 2_664 3_554 Dy-Z O4 Ca-Z 151.7 2_665 3_554 Ca-Z O4 Ca-Z 151.74(14) 2_665 3_554 Dy-Z O4 Ca-Z 0.0 3_554 3_554 B2 O5 Dy-Y 143.8(3) 4_465 1_556 B2 O5 Ca-Y 143.8(3) 4_465 1_556 Dy-Y O5 Ca-Y 0.0 1_556 1_556 B2 O5 Ca-Y 108.0(2) 4_465 . Dy-Y O5 Ca-Y 98.4 1_556 . Ca-Y O5 Ca-Y 98.40(12) 1_556 . B2 O5 Ca-Z 87.6(3) 4_465 3 Dy-Y O5 Ca-Z 96.63(12) 1_556 3 Ca-Y O5 Ca-Z 96.63(12) 1_556 3 Ca-Y O5 Ca-Z 126.00(15) . 3 B2 O5 Dy-Z 87.6(3) 4_465 3 Dy-Y O5 Dy-Z 96.63(12) 1_556 3 Ca-Y O5 Dy-Z 96.63(12) 1_556 3 Ca-Y O5 Dy-Z 126.00(15) . 3 Ca-Z O5 Dy-Z 0.00(4) 3 3 B1 O6 Ca-Z 107.3(3) . . B1 O6 Dy-Y 123.1(3) . 2_465 Ca-Z O6 Dy-Y 103.74(13) . 2_465 B1 O6 Ca-Y 123.1(3) . 2_465 Ca-Z O6 Ca-Y 103.74(13) . 2_465 Dy-Y O6 Ca-Y 0.0 2_465 2_465 B1 O6 Dy-Y 120.3(3) . 2_466 Ca-Z O6 Dy-Y 102.54(13) . 2_466 Dy-Y O6 Dy-Y 97.15(12) 2_465 2_466 Ca-Y O6 Dy-Y 97.15(12) 2_465 2_466 B1 O6 Ca-Y 120.3(3) . 2_466 Ca-Z O6 Ca-Y 102.54(13) . 2_466 Dy-Y O6 Ca-Y 97.2 2_465 2_466 Ca-Y O6 Ca-Y 97.15(12) 2_465 2_466 Dy-Y O6 Ca-Y 0.0 2_466 2_466 O6 B1 O6 120.5(5) . 2_565 O6 B1 O2 119.8(3) . . O6 B1 O2 119.8(3) 2_565 . O6 B1 Ca-Z 47.08(19) . . O6 B1 Ca-Z 167.5(4) 2_565 . O2 B1 Ca-Z 72.69(11) . . O6 B1 Dy-Z 167.5(4) . 2_565 O6 B1 Dy-Z 47.08(19) 2_565 2_565 O2 B1 Dy-Z 72.69(11) . 2_565 Ca-Z B1 Dy-Z 145.3 . 2_565 O6 B1 Ca-Z 167.5(4) . 2_565 O6 B1 Ca-Z 47.08(19) 2_565 2_565 O2 B1 Ca-Z 72.69(11) . 2_565 Ca-Z B1 Ca-Z 145.3(2) . 2_565 Dy-Z B1 Ca-Z 0.0 2_565 2_565 O6 B1 Ca-Y 38.5(2) . 2_466 O6 B1 Ca-Y 99.8(3) 2_565 2_466 O2 B1 Ca-Y 128.3(3) . 2_466 Ca-Z B1 Ca-Y 70.70(6) . 2_466 Dy-Z B1 Ca-Y 135.90(18) 2_565 2_466 Ca-Z B1 Ca-Y 135.90(18) 2_565 2_466 O6 B1 Ca-Y 99.8(3) . 1_456 O6 B1 Ca-Y 38.5(2) 2_565 1_456 O2 B1 Ca-Y 128.3(3) . 1_456 Ca-Z B1 Ca-Y 135.90(18) . 1_456 Dy-Z B1 Ca-Y 70.70(6) 2_565 1_456 Ca-Z B1 Ca-Y 70.70(6) 2_565 1_456 Ca-Y B1 Ca-Y 66.63(12) 2_466 1_456 O4 B2 O5 118.4(4) . 4_565 O4 B2 O3 121.0(4) . 3 O5 B2 O3 120.6(4) 4_565 3 O4 B2 Dy-Z 69.9(2) . 2_665 O5 B2 Dy-Z 62.6(2) 4_565 2_665 O3 B2 Dy-Z 141.6(3) 3 2_665 O4 B2 Ca-Z 69.9(2) . 2_665 O5 B2 Ca-Z 62.6(2) 4_565 2_665 O3 B2 Ca-Z 141.6(3) 3 2_665 Dy-Z B2 Ca-Z 0.0 2_665 2_665 O4 B2 Ca-Z 73.1(2) . 3_554 O5 B2 Ca-Z 157.8(3) 4_565 3_554 O3 B2 Ca-Z 51.9(2) 3 3_554 Dy-Z B2 Ca-Z 137.9 2_665 3_554 Ca-Z B2 Ca-Z 137.89(18) 2_665 3_554 O4 B2 Dy-Z 73.1(2) . 3_554 O5 B2 Dy-Z 157.8(3) 4_565 3_554 O3 B2 Dy-Z 51.9(2) 3 3_554 Dy-Z B2 Dy-Z 137.89(18) 2_665 3_554 Ca-Z B2 Dy-Z 137.89(18) 2_665 3_554 Ca-Z B2 Dy-Z 0.00(4) 3_554 3_554 O4 B2 Ca-Y 104.5(3) . 4_565 O5 B2 Ca-Y 46.9(2) 4_565 4_565 O3 B2 Ca-Y 115.0(3) 3 4_565 Dy-Z B2 Ca-Y 94.46(13) 2_665 4_565 Ca-Z B2 Ca-Y 94.46(13) 2_665 4_565 Ca-Z B2 Ca-Y 113.78(14) 3_554 4_565 Dy-Z B2 Ca-Y 113.78(14) 3_554 4_565 O4 B2 Ca-X 153.2(3) . 3 O5 B2 Ca-X 81.1(3) 4_565 3 O3 B2 Ca-X 43.8(2) 3 3 Dy-Z B2 Ca-X 136.75(16) 2_665 3 Ca-Z B2 Ca-X 136.75(16) 2_665 3 Ca-Z B2 Ca-X 82.75(12) 3_554 3 Dy-Z B2 Ca-X 82.75(12) 3_554 3 Ca-Y B2 Ca-X 74.50(10) 4_565 3 O4 B2 Ca-Z 105.7(3) . 3 O5 B2 Ca-Z 119.4(3) 4_565 3 O3 B2 Ca-Z 41.81(19) 3 3 Dy-Z B2 Ca-Z 100.9 2_665 3 Ca-Z B2 Ca-Z 100.92(13) 2_665 3 Ca-Z B2 Ca-Z 70.65(10) 3_554 3 Dy-Z B2 Ca-Z 70.7 3_554 3 Ca-Y B2 Ca-Z 149.24(17) 4_565 3 Ca-X B2 Ca-Z 76.05(10) 3 3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Dy-X O1 2.224(5) . Dy-X O1 2.264(5) 1_556 Dy-X O2 2.332(6) . Dy-X O3 2.374(4) . Dy-X O3 2.374(4) 2_565 Dy-X O2 2.409(6) 1_554 Dy-X Ca-X 3.54200(11) 1_554 Dy-X Dy-X 3.54200(11) 1_554 Dy-X Ca-X 3.54202(10) 1_556 Dy-X Dy-X 3.54202(10) 1_556 Dy-X Dy-Y 3.7855(7) 2_565 Dy-X Ca-Y 3.7855(7) 2_565 Ca-Y O5 2.316(3) 1_554 Ca-Y O1 2.329(4) . Ca-Y O4 2.349(3) . Ca-Y O6 2.358(3) 2_665 Ca-Y O5 2.363(3) . Ca-Y O6 2.366(3) 2_664 Ca-Y B2 3.079(4) 4_465 Ca-Y B1 3.285(5) 1_654 Ca-Y Ca-Y 3.54200(11) 1_556 Ca-Y Dy-Y 3.54200(11) 1_556 Ca-Y Ca-Y 3.54202(11) 1_554 Ca-Y Dy-Y 3.54202(11) 1_554 Ca-Z O3 2.336(3) 1_556 Ca-Z O6 2.337(4) . Ca-Z O3 2.347(3) . Ca-Z O5 2.459(4) 3_445 Ca-Z O4 2.473(4) 2_466 Ca-Z O4 2.631(4) 2_465 Ca-Z B2 2.767(5) 2_465 Ca-Z O4 2.843(4) 3_446 Ca-Z B2 2.921(5) 3_446 Ca-Z O2 2.9485(14) . Ca-Z B1 3.047(2) . Ca-Z B2 3.192(4) 3_445 O1 Ca-X 2.264(5) 1_554 O1 Dy-X 2.264(5) 1_554 O1 Dy-Y 2.328(4) 2_565 O1 Ca-Y 2.328(4) 2_565 O2 B1 1.386(8) . O2 Ca-X 2.409(6) 1_556 O2 Dy-X 2.409(6) 1_556 O2 Ca-Z 2.9485(13) 2_565 O3 B2 1.390(6) 3_445 O3 Dy-Z 2.336(3) 1_554 O3 Ca-Z 2.336(3) 1_554 O4 B2 1.372(6) . O4 Dy-Z 2.473(4) 2_664 O4 Ca-Z 2.473(4) 2_664 O4 Dy-Z 2.631(4) 2_665 O4 Ca-Z 2.631(4) 2_665 O4 Dy-Z 2.843(4) 3_554 O4 Ca-Z 2.843(4) 3_554 O5 B2 1.374(5) 4_465 O5 Dy-Y 2.316(3) 1_556 O5 Ca-Y 2.316(3) 1_556 O5 Ca-Z 2.459(4) 3 O5 Dy-Z 2.459(4) 3 O6 B1 1.380(5) . O6 Dy-Y 2.358(3) 2_465 O6 Ca-Y 2.358(3) 2_465 O6 Dy-Y 2.366(3) 2_466 O6 Ca-Y 2.366(3) 2_466 B1 O6 1.380(4) 2_565 B1 Dy-Z 3.047(2) 2_565 B1 Ca-Z 3.047(2) 2_565 B1 Ca-Y 3.285(5) 2_466 B1 Ca-Y 3.285(5) 1_456 B2 O5 1.374(5) 4_565 B2 O3 1.390(6) 3 B2 Dy-Z 2.767(5) 2_665 B2 Ca-Z 2.767(5) 2_665 B2 Ca-Z 2.921(4) 3_554 B2 Dy-Z 2.921(4) 3_554 B2 Ca-Y 3.079(4) 4_565 B2 Ca-X 3.174(5) 3 B2 Ca-Z 3.192(4) 3