#------------------------------------------------------------------------------ #$Date: 2015-06-14 02:08:34 +0300 (Sun, 14 Jun 2015) $ #$Revision: 139165 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/33/4343329.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_4343329 loop_ _publ_author_name 'Ade, Martin' 'Hillebrecht, Harald' _publ_section_title ; Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the Series (CrB2)nCrAl with n = 1, 2, 3 and a Unifying Concept for Ternary Borides as MAB-Phases. ; _journal_name_full 'Inorganic chemistry' _journal_page_first 150612161613008 _journal_paper_doi 10.1021/acs.inorgchem.5b00049 _journal_year 2015 _chemical_formula_sum 'Al B W' _chemical_formula_weight 221.64 _chemical_name_systematic ; ? ; _space_group_crystal_system orthorhombic _space_group_IT_number 63 _space_group_name_Hall '-C 2c 2' _space_group_name_H-M_alt 'C m c m' _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.2016(3) _cell_length_b 13.9059(12) _cell_length_c 3.1020(2) _cell_measurement_reflns_used 1768 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 33 _cell_measurement_theta_min 4 _cell_volume 138.10(2) _computing_cell_refinement 'Software for IPDS-II, Fa. Stoe' _computing_data_collection 'Software for IPDS-II, Fa. Stoe' _computing_data_reduction 'Software for IPDS-II, Fa. Stoe' _computing_molecular_graphics 'Diamond (Crystal impact, 2005)' _computing_publication_material 'SHELXL-97_(Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_details ; 0 degree < omega < 180 degree psi = 0 and 111 degree delta omega 2 degree exposure time 300s ; _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_radiation_collimation '0.5 mm diameter, multiple pinhole' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0758 _diffrn_reflns_av_unetI/netI 0.0259 _diffrn_reflns_laue_measured_fraction_full 0.978 _diffrn_reflns_laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 3 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 1761 _diffrn_reflns_point_group_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.922 _diffrn_reflns_theta_min 2.930 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_current 40 _diffrn_source_power 2.00 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 83.518 _exptl_absorpt_correction_T_max 0.3051 _exptl_absorpt_correction_T_min 0.0659 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details X-Red_and_X-SHAPE_(Stoe_&_Cie,_1999) _exptl_crystal_colour black _exptl_crystal_density_diffrn 10.660 _exptl_crystal_description flat_needle _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_transmission_factor_max 0.3051 _exptl_transmission_factor_min 0.0659 _refine_diff_density_max 1.174 _refine_diff_density_min -2.175 _refine_diff_density_rms 0.376 _refine_ls_extinction_coef 0.0141(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.210 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 167 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.210 _refine_ls_R_factor_all 0.0158 _refine_ls_R_factor_gt 0.0140 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0091P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0296 _reflns_Friedel_coverage 0.000 _reflns_number_gt 160 _reflns_number_total 167 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file WAlB.cif _cod_data_source_block WAlB _cod_database_code 4343329 _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. ; _shelxl_version_number 2013-4 _shelx_res_file ; TITL WAlB-2-3b in Cmcm CELL 0.71073 3.2016 13.9059 3.1020 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0012 0.0002 0.000 0.000 0.000 LATT 7 SYMM -X, -Y, 0.5+Z SYMM -X, Y, 0.5-Z SYMM X, -Y, -Z SFAC B AL W UNIT 4 4 4 OMIT 0 66 OMIT 0 0 2 OMIT 0 0 4 OMIT 0 14 2 L.S. 4 ACTA BOND FMAP 2 PLAN 20 WGHT 0.009100 EXTI 0.014063 FVAR 0.43395 W 3 0.500000 0.410019 0.250000 10.25000 0.00331 0.00402 = 0.00342 0.00000 0.00000 0.00000 AL 2 0.000000 0.300584 -0.250000 10.25000 0.00534 0.00701 = 0.00613 0.00000 0.00000 0.00000 B 1 0.000000 0.464519 -0.250000 10.25000 0.00339 HKLF 4 REM WAlB-2-3b in Cmcm REM R1 = 0.0140 for 160 Fo > 4sig(Fo) and 0.0158 for all 167 data REM 12 parameters refined using 0 restraints END WGHT 0.0093 0.0000 REM Highest difference peak 1.174, deepest hole -2.175, 1-sigma level 0.376 Q1 1 0.0000 0.5438 -0.2500 10.25000 0.05 1.17 Q2 1 0.3617 0.4092 0.2500 10.50000 0.05 1.13 Q3 1 0.1976 0.4128 -0.2500 10.50000 0.05 0.98 Q4 1 0.2890 0.4462 0.0602 11.00000 0.05 0.96 Q5 1 0.3681 0.3626 -0.2500 10.50000 0.05 0.93 Q6 1 0.1061 0.3603 0.2500 10.50000 0.05 0.82 Q7 1 0.1993 0.2899 -0.2500 10.50000 0.05 0.82 Q8 1 0.2988 0.3720 0.0589 11.00000 0.05 0.76 Q9 1 0.0000 0.3762 -0.0687 10.50000 0.05 0.71 Q10 1 0.3153 0.2121 -0.2500 10.50000 0.05 0.70 Q11 1 0.1316 0.4949 -0.2500 10.50000 0.05 0.68 Q12 1 0.5000 0.3690 -0.0714 10.50000 0.05 0.68 Q13 1 0.2767 0.5000 0.0000 10.50000 0.05 0.67 Q14 1 0.1100 0.2532 0.1579 11.00000 0.05 0.65 Q15 1 0.2175 0.3285 0.0055 11.00000 0.05 0.61 Q16 1 0.2604 0.3181 0.2500 10.50000 0.05 0.59 Q17 1 0.0581 0.2769 0.0961 11.00000 0.05 0.55 Q18 1 0.1396 0.3298 -0.2500 10.50000 0.05 0.54 Q19 1 0.0000 0.4296 -0.2500 10.25000 0.05 0.54 Q20 1 0.5000 0.4246 -0.2500 10.25000 0.05 0.49 ; _shelx_res_checksum 61560 _shelx_hkl_file ; -2 0 0 9011.53 76.64 0 2 0 0 7681.34 73.49 0 2 0 0 7167.99 99.47 0 -2 0 0 8997.39 105.89 0 -4 0 0 4740.62 61.24 0 4 0 0 3339.83 83.54 0 4 0 0 3685.33 63.45 0 -4 0 0 4298.11 51.74 0 -1 1 0 5686.70 134.53 0 1 -1 0 4917.75 95.49 0 1 1 0 5126.72 126.53 0 -1 -1 0 5379.61 104.30 0 1 -1 0 4419.34 111.92 0 -1 1 0 5376.75 104.71 0 1 1 0 5216.86 98.96 0 -1 -1 0 5356.14 96.09 0 -3 -1 0 3434.76 63.00 0 -3 1 0 3243.46 64.23 0 3 1 0 2544.00 61.35 0 3 -1 0 2717.93 49.26 0 3 1 0 2745.14 49.65 0 3 -1 0 2321.11 62.11 0 -3 -1 0 3019.60 51.40 0 -3 1 0 3368.73 80.54 0 5 1 0 963.96 65.53 0 5 1 0 990.99 70.53 0 5 -1 0 1081.81 49.97 0 5 1 0 1007.87 51.28 0 -5 1 0 1270.72 50.63 0 -5 1 0 1352.90 60.21 0 -5 -1 0 1356.61 60.58 0 5 -1 0 980.03 64.98 0 0 2 0 1568.60 229.33 0 0 2 0 1591.45 121.65 0 0 -2 0 1668.68 122.34 0 2 2 0 956.98 58.30 0 2 2 0 883.05 77.15 0 -2 -2 0 1015.76 70.05 0 2 -2 0 811.09 68.64 0 -2 2 0 1088.81 62.89 0 -2 -2 0 1094.36 91.94 0 -2 2 0 1077.47 78.62 0 2 -2 0 936.65 52.13 0 4 2 0 396.90 51.20 0 -4 2 0 502.09 54.80 0 4 2 0 500.77 58.12 0 -4 -2 0 553.80 51.43 0 -4 2 0 810.68 70.27 0 4 -2 0 386.47 40.34 0 4 -2 0 467.01 77.56 0 -1 3 0 160.59 90.93 0 -1 3 0 55.00 74.51 0 1 -3 0 120.25 94.56 0 1 3 0 25.19 65.87 0 1 3 0 15.19 99.05 0 -1 -3 0 -34.23 79.99 0 1 3 0 5.86 77.91 0 1 -3 0 54.36 66.88 0 3 -3 0 24.90 56.71 0 -3 -3 0 56.50 50.43 0 3 -3 0 21.77 38.76 0 3 3 0 90.02 67.64 0 -3 3 0 33.15 48.31 0 -3 3 0 -31.93 41.72 0 3 3 0 60.45 59.91 0 5 -3 0 -13.96 46.32 0 5 3 0 31.59 69.03 0 -5 3 0 51.83 80.84 0 5 -3 0 12.13 62.25 0 -5 -3 0 21.49 57.78 0 -5 3 0 48.51 45.74 0 5 3 0 -48.56 92.11 0 5 3 0 53.29 49.92 0 0 4 0 3383.46 145.04 0 0 4 0 3679.76 153.36 0 0 -4 0 3287.96 137.13 0 0 -4 0 3671.59 138.43 0 2 4 0 2381.04 76.70 0 2 -4 0 2120.21 77.54 0 2 4 0 2214.60 62.41 0 -2 4 0 2435.77 88.42 0 2 -4 0 2291.40 55.54 0 -2 4 0 2546.55 62.91 0 2 4 0 2423.81 59.99 0 -2 -4 0 2608.45 94.28 0 4 4 0 1006.65 44.61 0 4 -4 0 997.05 56.29 0 4 4 0 915.96 54.19 0 -4 4 0 1063.40 42.70 0 4 4 0 1051.83 45.03 0 4 -4 0 944.84 41.64 0 -4 -4 0 1473.89 54.45 0 -4 4 0 1342.03 71.00 0 -1 -5 0 9845.10 95.37 0 -1 -5 0 9999.99 125.00 0 1 5 0 8155.81 122.61 0 1 -5 0 9010.64 111.22 0 -1 5 0 9490.17 98.67 0 -1 5 0 9673.45 105.91 0 -1 5 0 7751.64 136.58 0 1 5 0 9062.30 124.30 0 -3 -5 0 5823.11 80.71 0 3 5 0 4651.08 71.00 0 -3 5 0 5577.94 57.50 0 3 -5 0 4867.13 87.44 0 3 5 0 5201.86 71.36 0 3 5 0 4773.69 75.39 0 3 -5 0 5112.49 53.79 0 -3 5 0 5786.19 63.64 0 5 5 0 1849.63 80.90 0 -5 -5 0 2396.21 66.95 0 5 -5 0 1801.65 71.70 0 -5 5 0 1982.09 54.64 0 5 5 0 1588.38 98.73 0 5 -5 0 1666.34 68.64 0 -5 5 0 2339.41 64.64 0 5 5 0 1491.33 56.33 0 0 6 0 7042.15 119.53 0 0 -6 0 6338.37 111.91 0 0 -6 0 7261.87 111.75 0 0 6 0 7208.42 131.33 0 -2 6 0 4978.39 71.64 0 2 6 0 4987.93 82.48 0 2 6 0 5213.85 88.95 0 2 -6 0 4834.61 106.26 0 -2 -6 0 5855.70 75.39 0 2 -6 0 5329.83 60.66 0 2 6 0 4743.36 70.92 0 -2 6 0 5441.70 69.66 0 -4 6 0 2927.86 73.64 0 4 -6 0 2354.49 46.40 0 4 -6 0 2347.86 60.92 0 4 6 0 2293.59 67.45 0 4 6 0 2322.37 50.36 0 4 6 0 2098.46 77.53 0 -4 6 0 2562.90 47.50 0 -4 -6 0 3263.78 79.06 0 -1 7 0 2390.20 118.61 0 -1 7 0 2851.51 75.92 0 -1 -7 0 2905.42 98.33 0 -1 -7 0 2870.69 87.34 0 1 7 0 2430.38 78.08 0 -1 7 0 2814.52 58.92 0 1 -7 0 2886.60 116.13 0 1 7 0 2532.34 113.58 0 3 7 0 1354.35 65.77 0 3 7 0 1308.68 63.34 0 -3 7 0 1621.66 48.04 0 3 -7 0 1449.48 41.23 0 3 -7 0 1311.85 57.83 0 3 7 0 1409.65 47.41 0 -3 -7 0 1787.87 53.52 0 -3 7 0 1862.42 67.25 0 0 8 0 978.31 64.67 0 0 8 0 916.69 139.68 0 0 -8 0 817.96 58.94 0 0 -8 0 827.13 111.86 0 -2 -8 0 604.13 60.65 0 2 8 0 498.46 59.25 0 -2 8 0 637.54 73.10 0 2 8 0 480.50 83.98 0 2 -8 0 422.48 67.80 0 2 8 0 531.54 47.49 0 -2 8 0 386.42 62.28 0 -2 8 0 407.86 60.74 0 -4 -8 0 261.99 50.43 0 -4 8 0 244.83 48.98 0 4 -8 0 340.21 75.31 0 4 8 0 308.37 47.54 0 4 8 0 180.08 50.86 0 4 8 0 185.73 45.21 0 -4 8 0 344.23 41.55 0 -1 -9 0 897.71 85.35 0 1 9 0 782.24 113.86 0 -1 9 0 1010.48 84.46 0 1 -9 0 759.98 76.80 0 -1 9 0 810.19 53.71 0 -1 9 0 853.07 71.40 0 1 9 0 773.79 68.09 0 -1 -9 0 793.41 82.82 0 -3 -9 0 576.09 48.17 0 -3 9 0 365.45 61.88 0 3 9 0 446.73 48.05 0 -3 9 0 508.49 62.04 0 3 9 0 512.37 46.99 0 -3 9 0 433.69 51.85 0 3 -9 0 340.52 52.52 0 3 9 0 491.62 43.20 0 0 -10 0 5288.98 67.84 0 0 10 0 5498.52 105.75 0 0 10 0 5346.39 76.85 0 0 -10 0 5157.75 85.21 0 -2 10 0 4013.91 83.29 0 2 10 0 3795.62 57.08 0 -2 10 0 4084.18 74.67 0 2 10 0 3499.45 80.85 0 2 -10 0 3674.30 90.88 0 -2 10 0 4121.93 68.64 0 2 10 0 4016.26 72.72 0 -2 -10 0 4628.14 77.00 0 -4 10 0 2161.40 76.19 0 -4 10 0 2128.60 47.60 0 -4 -10 0 2495.72 56.13 0 -4 10 0 1966.66 49.42 0 4 10 0 1558.97 76.20 0 4 -10 0 1532.19 58.04 0 4 10 0 1600.83 52.70 0 4 10 0 1643.15 78.11 0 -1 -11 0 5057.73 85.53 0 -1 11 0 5326.59 62.48 0 1 -11 0 4864.00 78.65 0 1 11 0 4567.54 72.69 0 -1 -11 0 5644.36 65.20 0 -1 11 0 5145.72 85.89 0 -1 11 0 5101.20 64.38 0 1 11 0 5081.09 89.52 0 3 11 0 2846.36 53.69 0 3 11 0 3085.00 68.68 0 3 -11 0 2844.25 79.48 0 -3 -11 0 3900.36 54.93 0 3 11 0 3027.06 63.33 0 -3 11 0 3207.97 53.52 0 -3 11 0 3472.62 61.23 0 -3 11 0 3616.88 56.14 0 0 -12 0 2868.77 68.39 0 0 12 0 3013.10 113.62 0 0 -12 0 3063.55 58.19 0 0 12 0 3006.19 66.63 0 -2 -12 0 2668.39 50.13 0 2 12 0 2112.54 48.21 0 2 12 0 2194.64 55.83 0 2 -12 0 2279.29 59.49 0 -2 12 0 2281.06 58.11 0 -2 12 0 2354.96 52.16 0 -2 12 0 2444.98 63.36 0 2 12 0 2300.83 86.71 0 4 12 0 1091.93 57.60 0 -4 12 0 1518.28 77.26 0 4 12 0 1023.14 54.15 0 -4 12 0 1467.31 64.62 0 4 12 0 1056.86 83.72 0 -4 12 0 1405.21 50.79 0 4 -12 0 1174.29 80.25 0 -4 -12 0 1589.63 75.08 0 -1 -13 0 1925.06 49.18 0 -1 13 0 1686.71 68.20 0 1 -13 0 1661.88 82.81 0 -1 -13 0 1725.48 65.63 0 1 13 0 1824.66 67.46 0 -1 13 0 1979.96 63.10 0 -1 13 0 1901.76 69.79 0 1 13 0 1728.16 75.79 0 -3 -13 0 1321.87 46.68 0 -3 13 0 1182.08 67.10 0 -3 13 0 1127.40 60.57 0 3 13 0 1099.41 58.00 0 3 13 0 1124.76 49.03 0 -3 13 0 1104.54 69.04 0 3 13 0 830.06 63.72 0 3 -13 0 948.46 54.24 0 0 14 0 -35.69 93.11 0 0 14 0 116.22 47.76 0 0 -14 0 -93.34 42.28 0 0 -14 0 -56.58 73.78 0 -2 14 0 39.54 41.26 0 2 14 0 -49.34 46.50 0 2 14 0 -58.17 77.88 0 -2 14 0 26.01 58.28 0 -2 14 0 -17.33 53.16 0 -2 -14 0 69.51 40.73 0 2 -14 0 35.44 51.37 0 4 14 0 45.65 88.76 0 -4 -14 0 99.74 53.64 0 4 14 0 17.31 79.13 0 4 14 0 65.79 56.60 0 -4 14 0 74.22 53.77 0 -4 14 0 83.96 48.87 0 -4 14 0 22.88 57.16 0 4 -14 0 -30.23 61.18 0 -1 15 0 1712.40 45.48 0 -1 15 0 1744.45 49.99 0 -1 15 0 1644.15 64.11 0 -1 -15 0 1889.82 45.43 0 1 -15 0 1734.08 56.54 0 1 15 0 1653.17 63.01 0 1 15 0 1630.96 54.34 0 -1 -15 0 1589.38 46.57 0 3 15 0 994.09 59.74 0 -3 15 0 1110.72 50.63 0 -3 15 0 1143.16 64.93 0 3 15 0 1047.80 51.51 0 -3 -15 0 1244.77 47.47 0 3 -15 0 927.91 56.43 0 3 15 0 1012.01 64.11 0 -3 15 0 1173.32 52.92 0 0 -16 0 2888.36 54.52 0 0 16 0 3018.04 56.69 0 0 16 0 3036.69 68.55 0 0 -16 0 3151.67 50.38 0 -2 -16 0 2722.59 48.42 0 -2 16 0 2512.51 54.05 0 2 16 0 2524.86 64.30 0 -2 16 0 2635.60 70.79 0 2 -16 0 2187.13 76.31 0 2 16 0 2434.04 54.31 0 -2 16 0 2491.93 61.15 0 -1 -17 0 2462.54 47.46 0 -1 17 0 2505.55 50.04 0 -1 17 0 2259.92 64.23 0 1 17 0 2325.13 82.65 0 1 17 0 2319.25 72.28 0 1 -17 0 2205.44 57.71 0 -1 17 0 2299.48 54.75 0 -1 -17 0 2273.61 47.84 0 -3 17 0 1600.28 54.98 0 3 -17 0 1327.71 60.03 0 3 17 0 1406.94 63.95 0 -3 17 0 1613.01 59.01 0 3 17 0 1639.17 55.66 0 -3 17 0 1729.23 56.56 0 -3 -17 0 1866.50 50.68 0 3 17 0 1458.33 54.07 0 0 -18 0 2284.24 48.02 0 0 -18 0 1873.66 49.98 0 0 18 0 2041.55 54.64 0 0 18 0 2117.56 63.15 0 -2 -18 0 2034.85 46.47 0 -2 18 0 1848.13 74.47 0 -2 18 0 1775.00 60.36 0 2 -18 0 1443.01 56.93 0 2 18 0 1658.62 53.16 0 2 18 0 1660.49 62.28 0 -2 18 0 1762.83 54.53 0 1 19 0 264.84 55.75 0 -1 19 0 193.58 56.38 0 -1 19 0 202.24 69.69 0 1 19 0 157.66 68.31 0 -1 19 0 96.00 63.77 0 -1 -19 0 291.96 56.38 0 1 -19 0 310.92 72.68 0 -1 -19 0 198.40 42.88 0 0 20 0 271.22 51.42 0 0 -20 0 419.77 42.35 0 0 -20 0 396.54 47.18 0 0 20 0 316.34 57.06 0 2 -20 0 89.98 81.82 0 -2 -20 0 366.92 46.21 0 -2 20 0 337.85 84.69 0 -2 20 0 300.74 78.49 0 -2 20 0 307.12 56.18 0 2 20 0 250.87 53.70 0 2 20 0 360.46 60.26 0 1 21 0 1268.46 85.12 0 1 -21 0 1019.78 55.74 0 1 21 0 1126.04 56.21 0 -1 21 0 1127.88 84.03 0 -1 21 0 1070.73 77.73 0 -1 -21 0 1048.27 67.84 0 -1 -21 0 1273.63 66.43 0 -1 21 0 1114.73 52.56 0 0 22 0 1376.65 79.89 0 0 -22 0 1489.31 54.11 0 0 22 0 1273.62 86.76 0 0 0 -1 49.66 104.67 0 0 0 -1 50.06 106.28 0 0 0 -1 42.60 111.15 0 0 0 -1 7.09 105.97 0 2 0 -1 102.72 72.12 0 -2 0 1 13.41 69.20 0 -2 0 -1 -4.71 54.55 0 -2 0 -1 -15.23 71.20 0 2 0 1 97.18 175.66 0 -2 0 1 -15.62 80.33 0 2 0 -1 82.19 71.13 0 2 0 1 19.35 52.39 0 4 0 1 43.23 58.75 0 4 0 -1 54.38 40.47 0 -4 0 -1 -29.45 55.94 0 -4 0 1 -16.51 55.86 0 4 0 -1 -5.92 46.34 0 -4 0 1 47.05 62.42 0 -4 0 -1 3.77 44.90 0 4 0 1 -32.29 73.05 0 1 1 -1 3943.91 85.07 0 -1 -1 -1 3769.00 153.79 0 1 -1 -1 3848.55 65.07 0 1 -1 -1 3930.11 103.17 0 1 1 1 4191.33 165.94 0 -1 1 1 3966.38 149.33 0 -1 -1 -1 4329.53 75.27 0 1 1 1 4024.82 76.02 0 1 1 -1 3987.72 64.18 0 -1 -1 1 4169.14 134.71 0 -1 1 -1 4094.96 71.96 0 -1 1 -1 4112.55 132.14 0 -1 1 1 4199.81 68.78 0 1 -1 1 4679.75 190.83 0 -1 -1 1 3849.23 83.76 0 1 -1 1 3956.57 91.23 0 3 1 1 1860.25 47.07 0 3 -1 1 1797.73 45.99 0 3 -1 -1 1814.99 68.57 0 3 1 -1 1809.68 48.15 0 -3 1 -1 2075.53 62.14 0 3 -1 -1 1801.89 46.14 0 -3 1 -1 2298.86 68.16 0 -3 -1 -1 2133.75 62.66 0 3 -1 1 1698.14 84.61 0 -3 -1 1 2461.33 69.43 0 3 1 -1 2057.65 46.38 0 -3 -1 -1 2406.57 51.32 0 -3 1 1 2478.10 73.42 0 -3 1 1 2356.70 59.92 0 3 1 1 1689.46 123.09 0 -3 -1 1 2228.14 45.61 0 5 1 1 551.93 77.72 0 5 1 -1 524.30 60.69 0 -5 1 -1 740.73 56.67 0 -5 1 1 836.68 101.68 0 5 -1 1 494.65 107.11 0 -5 -1 1 892.56 72.28 0 5 -1 1 662.42 50.69 0 5 1 1 357.62 109.96 0 -5 -1 -1 892.13 55.86 0 5 1 1 688.77 72.25 0 5 -1 -1 600.36 86.06 0 5 1 -1 617.89 72.99 0 5 -1 -1 701.93 72.00 0 -5 1 1 784.10 51.58 0 5 1 -1 599.91 72.05 0 0 2 -1 5268.16 85.77 0 0 -2 -1 5096.04 124.30 0 0 -2 1 5832.26 90.61 0 0 -2 1 5563.72 97.11 0 0 2 -1 5335.48 104.87 0 0 -2 -1 5652.41 136.73 0 0 2 1 5779.78 133.44 0 0 2 1 5369.55 97.08 0 -2 -2 1 4162.09 75.29 0 -2 -2 -1 5015.92 68.73 0 2 -2 -1 3665.44 63.13 0 2 -2 1 4439.61 182.47 0 2 2 1 3881.81 65.83 0 -2 2 -1 4124.62 94.44 0 -2 2 1 4556.18 97.16 0 2 2 -1 3899.01 58.69 0 -2 2 -1 4612.21 65.59 0 -2 -2 1 4815.34 117.99 0 2 2 -1 4281.81 66.76 0 2 -2 1 4050.44 78.03 0 -2 -2 -1 4437.70 89.83 0 -2 2 1 4618.87 62.62 0 2 2 1 4170.49 195.73 0 2 -2 -1 4116.22 64.95 0 4 -2 1 1885.84 59.68 0 4 2 1 1401.75 112.29 0 4 -2 -1 1921.02 62.21 0 -4 2 1 2703.61 70.00 0 -4 2 -1 2190.52 62.71 0 4 -2 -1 1648.85 52.76 0 -4 -2 1 2858.93 69.26 0 4 2 -1 1754.21 51.07 0 4 -2 1 1766.56 105.95 0 4 2 1 1834.85 47.31 0 4 2 1 1909.36 67.35 0 -4 2 -1 2352.05 67.89 0 -4 2 1 2250.63 46.52 0 -4 -2 -1 2501.13 67.66 0 4 2 -1 1916.52 63.15 0 -1 3 -1 6815.54 72.60 0 -1 3 -1 6483.09 107.14 0 1 3 -1 6409.03 92.29 0 -1 3 1 6270.34 202.45 0 1 -3 -1 6930.70 135.46 0 -1 -3 -1 7633.58 82.83 0 1 3 -1 6851.08 73.94 0 1 3 1 6610.35 83.95 0 1 -3 1 7278.49 73.76 0 -1 3 1 7304.58 80.86 0 1 -3 1 6945.73 138.18 0 1 -3 -1 6082.44 75.80 0 -1 -3 1 6754.23 129.37 0 1 3 -1 6845.33 89.30 0 3 3 1 3729.06 68.88 0 -3 3 -1 4001.53 68.22 0 3 -3 -1 3217.00 72.31 0 3 -3 -1 3565.16 66.57 0 3 3 1 3777.36 76.88 0 3 3 -1 4039.10 67.20 0 3 3 1 3345.69 133.80 0 -3 3 -1 4273.94 67.49 0 -3 -3 1 4679.19 91.34 0 3 -3 1 3634.78 47.63 0 -3 3 1 4839.86 108.55 0 3 -3 1 3445.61 116.78 0 -3 3 1 3903.82 66.52 0 3 3 -1 3676.49 50.50 0 -3 -3 -1 4494.63 72.37 0 0 4 -1 6230.54 100.76 0 0 -4 -1 5434.42 127.19 0 0 4 1 6318.70 99.87 0 0 4 1 6725.96 141.13 0 0 -4 1 6806.99 81.91 0 0 4 -1 6275.10 78.03 0 0 -4 1 6935.33 98.14 0 0 -4 -1 6786.91 136.20 0 2 -4 -1 4517.35 67.29 0 2 4 1 4586.41 67.25 0 2 -4 1 4620.57 121.11 0 2 4 -1 4784.58 76.69 0 2 4 1 4721.47 134.51 0 -2 4 -1 5230.29 62.15 0 -2 4 -1 4395.77 99.90 0 2 4 1 4295.71 194.47 0 -2 -4 1 5367.51 85.43 0 2 -4 -1 4145.04 67.87 0 -2 4 1 5444.54 68.50 0 2 -4 1 4732.49 58.40 0 -2 4 1 5218.12 127.08 0 2 4 -1 4692.10 69.17 0 -2 -4 -1 5438.41 67.35 0 2 4 -1 4684.58 58.57 0 4 4 1 1855.99 65.95 0 4 4 1 1914.23 75.09 0 4 -4 1 1724.31 100.34 0 4 4 -1 2015.04 62.67 0 -4 -4 -1 2335.96 69.61 0 4 4 1 1090.04 112.30 0 4 4 -1 1866.72 66.67 0 4 4 -1 2060.22 62.33 0 -4 -4 1 2591.51 66.34 0 4 -4 -1 1918.65 61.62 0 -4 4 -1 2501.00 66.34 0 4 -4 -1 1731.24 74.54 0 -4 4 1 2698.62 95.46 0 -4 4 1 2245.21 47.69 0 -4 4 -1 2137.15 48.39 0 4 -4 1 2016.51 44.39 0 1 5 1 1085.13 65.10 0 1 -5 1 1035.26 103.83 0 -1 5 1 1131.17 70.52 0 1 5 -1 927.35 58.66 0 1 5 -1 1112.50 96.07 0 -1 5 -1 962.49 51.17 0 -1 -5 1 1150.80 74.32 0 1 5 1 972.90 205.48 0 1 -5 -1 851.01 67.77 0 -1 5 -1 1081.46 113.98 0 -1 5 1 1227.54 141.59 0 -1 5 -1 968.02 52.79 0 -1 5 1 1034.62 104.84 0 -1 -5 -1 1160.60 84.37 0 -1 -5 -1 1080.98 109.40 0 -3 5 1 582.03 61.45 0 3 -5 -1 427.84 40.64 0 3 -5 -1 538.98 48.34 0 3 5 1 463.50 114.73 0 3 5 1 437.63 47.08 0 -3 -5 1 710.15 58.41 0 3 5 1 471.38 73.42 0 -3 5 -1 536.62 43.11 0 -3 -5 -1 698.78 47.44 0 3 -5 1 461.14 102.68 0 -3 5 -1 506.23 60.17 0 -3 5 1 571.31 92.61 0 3 5 -1 419.36 60.90 0 3 5 -1 485.90 40.98 0 3 -5 1 555.45 38.65 0 3 5 -1 479.60 56.47 0 0 -6 -1 1437.64 104.70 0 0 -6 1 1733.31 60.21 0 0 6 -1 1551.07 113.90 0 0 6 1 1712.66 129.73 0 0 -6 1 1582.15 107.37 0 0 -6 -1 1659.86 74.33 0 0 6 1 1634.82 116.59 0 0 6 -1 1463.81 57.74 0 2 6 1 954.74 58.51 0 2 6 -1 963.96 65.71 0 2 -6 1 1094.07 97.68 0 2 6 -1 1033.81 52.38 0 -2 -6 -1 1131.64 55.25 0 -2 6 -1 984.97 49.86 0 -2 6 1 1182.28 59.40 0 -2 -6 1 1173.28 64.80 0 2 6 1 998.92 90.08 0 2 -6 -1 780.28 59.88 0 -2 6 -1 970.78 91.82 0 -2 6 1 1284.38 109.48 0 2 6 -1 1122.79 58.30 0 2 -6 -1 956.97 65.75 0 2 6 1 1185.94 186.97 0 4 6 -1 454.90 58.75 0 4 6 1 335.07 101.06 0 4 6 1 424.39 48.23 0 4 6 1 286.90 109.03 0 4 -6 1 372.29 38.87 0 4 -6 -1 332.89 71.92 0 4 6 -1 297.47 61.21 0 -4 -6 1 512.04 78.55 0 -4 6 1 547.03 63.93 0 4 6 -1 364.90 44.91 0 -4 6 -1 488.47 63.24 0 4 -6 1 356.97 92.73 0 -4 6 -1 437.78 57.49 0 4 -6 -1 435.47 57.03 0 -4 6 1 493.26 43.32 0 -4 -6 -1 570.39 48.23 0 -1 -7 -1 2978.01 66.74 0 1 -7 1 2682.44 102.02 0 1 7 -1 2766.50 71.55 0 -1 7 -1 2601.61 86.47 0 -1 7 1 2906.56 123.26 0 -1 -7 1 2662.75 74.86 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5182.73 63.88 0 2 8 1 4376.46 90.16 0 -2 -8 1 4784.72 83.52 0 2 8 -1 4266.02 56.20 0 2 8 -1 4456.07 75.82 0 2 8 -1 4299.18 80.81 0 -2 8 -1 4488.32 67.28 0 2 -8 1 4392.91 93.08 0 4 8 1 2012.15 54.68 0 -4 -8 -1 2853.63 56.30 0 -4 8 1 2794.23 97.21 0 -4 8 -1 2676.42 51.59 0 4 -8 1 2009.46 70.24 0 4 8 1 1611.82 155.69 0 4 8 1 1516.99 185.66 0 -4 -8 1 2779.56 79.99 0 4 8 -1 2082.53 51.02 0 -4 8 -1 2413.87 49.57 0 -4 8 1 2530.39 49.06 0 4 -8 -1 2038.37 74.92 0 4 8 -1 2241.31 51.17 0 4 8 -1 2149.03 51.12 0 -1 9 -1 6502.75 77.17 0 -1 -9 -1 7156.32 80.09 0 1 -9 1 6138.95 95.93 0 -1 9 1 6313.89 105.79 0 -1 9 -1 6380.75 76.17 0 -1 -9 1 6384.88 73.68 0 1 9 -1 6125.11 77.14 0 1 9 1 6466.36 212.09 0 1 -9 -1 6142.62 80.05 0 1 9 -1 6172.59 74.06 0 -1 9 1 6094.65 130.44 0 -1 9 -1 6414.72 89.18 0 -1 -9 1 6808.03 91.84 0 -1 -9 -1 5675.50 100.48 0 -1 9 1 6295.83 91.10 0 1 9 1 5869.45 95.11 0 3 9 1 3485.40 131.36 0 -3 9 -1 3581.53 50.95 0 3 -9 1 3351.52 94.77 0 3 9 1 2839.86 104.45 0 -3 9 -1 3766.00 59.31 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54.36 0 -4 10 -1 1065.78 49.04 0 4 10 -1 739.76 69.68 0 4 10 -1 783.70 48.71 0 -4 10 -1 1056.74 64.94 0 -4 10 1 975.74 47.85 0 -4 -10 1 1058.64 54.18 0 -4 10 -1 965.10 60.06 0 -1 -11 1 -39.24 68.10 0 -1 -11 -1 10.39 68.99 0 -1 11 1 50.97 67.06 0 1 11 -1 -97.34 50.36 0 1 -11 1 -71.07 68.76 0 -1 11 -1 60.19 42.58 0 1 11 1 54.03 116.36 0 -1 -11 1 67.37 48.03 0 -1 11 1 134.33 69.90 0 -1 -11 -1 80.13 50.07 0 1 11 -1 321.38 81.94 0 1 -11 -1 -9.87 58.88 0 1 11 1 -33.57 98.15 0 -1 11 1 83.79 91.23 0 -1 11 -1 -16.63 65.86 0 -1 11 -1 54.02 41.80 0 -3 11 1 47.92 58.02 0 -3 11 -1 72.04 52.46 0 3 -11 1 -30.35 85.71 0 3 11 1 72.71 137.48 0 3 -11 -1 58.85 67.71 0 -3 -11 -1 74.77 45.94 0 -3 11 -1 25.12 46.96 0 3 11 1 -15.94 51.81 0 3 11 1 66.55 75.82 0 -3 11 1 65.15 64.99 0 3 11 -1 84.10 62.75 0 -3 11 1 114.67 84.76 0 3 11 -1 30.93 58.08 0 -3 -11 1 228.73 64.71 0 -3 11 -1 -50.40 60.02 0 3 11 -1 -86.42 65.17 0 0 12 -1 707.79 62.40 0 0 -12 1 772.11 76.63 0 0 -12 -1 697.28 81.78 0 0 12 1 884.21 129.26 0 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2718.60 100.77 0 -1 13 -1 3209.33 66.10 0 -1 -13 1 2961.26 50.18 0 -1 13 1 2940.81 100.67 0 -1 -13 1 2981.53 50.91 0 1 13 1 2320.31 73.58 0 -1 13 -1 3011.84 49.54 0 -1 -13 -1 3267.05 67.32 0 -3 13 -1 1970.23 65.78 0 3 13 -1 1916.99 75.34 0 3 -13 1 1681.63 85.27 0 3 -13 -1 1517.43 72.73 0 -3 13 1 1913.05 74.10 0 3 13 1 1181.63 118.93 0 -3 -13 1 2277.94 48.67 0 3 13 1 1443.26 57.57 0 -3 13 -1 1762.07 71.04 0 -3 -13 -1 2418.85 69.97 0 -3 13 -1 1955.89 59.96 0 -3 13 1 2027.56 71.32 0 3 13 1 1550.28 82.64 0 -3 13 1 2235.28 95.95 0 3 13 -1 1748.25 49.15 0 3 13 -1 1730.63 48.59 0 0 -14 1 4518.86 59.81 0 0 -14 1 5365.59 69.19 0 0 -14 -1 5133.65 64.14 0 0 14 -1 4839.35 68.54 0 0 14 1 4925.26 100.81 0 0 14 -1 5028.40 72.44 0 0 -14 -1 4350.40 83.96 0 0 14 1 4506.54 107.24 0 2 14 -1 4127.37 80.69 0 2 -14 1 3541.27 91.31 0 -2 14 -1 3852.69 66.21 0 -2 -14 1 4654.86 53.99 0 2 -14 -1 3818.59 59.39 0 2 14 1 4374.07 133.83 0 -2 14 1 4241.22 93.52 0 -2 14 -1 3559.29 61.54 0 -2 14 -1 3905.31 64.20 0 -2 14 1 4304.08 65.77 0 2 14 1 3487.69 68.42 0 -2 14 1 3598.55 92.42 0 -2 -14 -1 4711.03 70.58 0 2 14 -1 3804.10 54.80 0 2 14 1 3776.10 73.76 0 2 14 -1 3970.31 67.73 0 -1 -15 1 2367.60 47.80 0 -1 -15 -1 2169.40 65.80 0 1 -15 -1 2303.14 57.72 0 -1 15 -1 2336.89 47.36 0 1 -15 1 2182.84 57.73 0 1 15 -1 2264.38 58.24 0 -1 -15 -1 2564.19 62.82 0 1 15 -1 2131.02 49.88 0 -1 15 -1 2280.54 79.61 0 1 15 1 2521.63 123.23 0 -1 15 1 2124.72 97.73 0 -1 15 1 2132.26 71.24 0 -1 15 1 2514.78 73.16 0 1 15 1 2283.01 67.72 0 -1 -15 1 2389.53 47.56 0 -1 15 -1 2159.71 49.34 0 3 -15 1 1279.59 83.87 0 3 15 -1 1276.84 77.22 0 -3 -15 1 1635.87 67.90 0 3 -15 -1 1365.40 76.99 0 -3 15 -1 1703.55 51.35 0 3 15 1 841.15 133.06 0 3 15 1 1377.96 60.18 0 -3 15 -1 1351.49 53.53 0 -3 15 -1 1513.03 45.91 0 -3 15 1 1752.98 56.46 0 -3 -15 -1 1861.79 50.86 0 3 15 1 1297.18 81.45 0 -3 15 1 1694.65 100.35 0 3 15 -1 1261.08 51.17 0 3 15 -1 1434.17 48.35 0 -3 15 1 1588.10 84.91 0 0 -16 1 202.26 46.04 0 0 -16 1 319.30 41.43 0 0 16 1 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2173.63 86.62 0 2 6 -4 1903.81 77.90 0 -2 6 -4 2140.46 73.99 0 -2 6 -4 1906.91 89.56 0 2 -6 -4 1520.02 77.75 0 2 6 -4 2141.63 73.68 0 -2 6 -4 1923.53 58.79 0 -2 6 -4 2166.46 92.08 0 -2 -6 -4 2197.45 58.18 0 -2 -6 -4 2075.64 82.86 0 1 7 -4 1147.23 82.52 0 -1 -7 -4 1055.92 74.76 0 1 7 -4 1037.17 78.20 0 -1 7 -4 978.61 51.73 0 -1 -7 -4 1001.45 88.84 0 -1 7 -4 948.60 90.15 0 -1 7 -4 939.50 71.43 0 1 7 -4 1078.96 60.13 0 1 -7 -4 784.82 56.12 0 1 7 -4 1064.28 53.01 0 -1 7 -4 1183.84 64.28 0 1 -7 -4 859.95 62.51 0 0 -8 -4 243.02 82.01 0 0 8 -4 159.16 71.99 0 0 8 -4 232.52 58.55 0 0 -8 -4 203.76 81.90 0 0 8 -4 298.88 52.28 0 0 8 -4 340.07 80.33 0 2 8 -4 243.59 59.87 0 -2 -8 -4 178.45 54.11 0 2 8 -4 327.12 80.14 0 -2 8 -4 154.24 52.43 0 -2 8 -4 171.92 61.59 0 2 -8 -4 112.97 58.31 0 -2 8 -4 94.57 55.13 0 2 8 -4 306.93 76.84 0 -2 -8 -4 207.45 84.25 0 -2 8 -4 215.03 76.15 0 -2 8 4 154.65 68.91 0 -1 -9 -4 273.19 111.58 0 1 9 -4 271.40 58.81 0 -1 9 -4 334.71 71.96 0 -1 9 -4 439.32 70.61 0 -1 9 -4 313.13 63.25 0 1 9 -4 343.92 58.79 0 -1 -9 -4 305.99 82.72 0 1 -9 -4 342.13 81.49 0 1 9 -4 277.23 79.27 0 -1 9 -4 454.55 98.67 0 1 9 -4 339.99 84.60 0 0 -10 -4 1931.41 94.40 0 0 10 -4 1916.62 78.08 0 0 10 -4 1953.39 88.77 0 0 -10 -4 1786.35 93.20 0 0 10 -4 1900.96 59.02 0 0 10 -4 2062.73 70.23 0 2 10 -4 1389.22 90.90 0 2 10 -4 1341.06 64.80 0 -2 -10 -4 1642.82 88.95 0 -2 10 -4 1446.92 59.15 0 -2 10 -4 1267.28 71.92 0 2 -10 -4 1397.39 65.04 0 -2 10 -4 1425.56 61.31 0 2 10 -4 1272.51 63.15 0 -2 10 4 1667.55 119.75 0 -2 10 -4 1476.68 107.55 0 -1 11 -4 1909.21 58.40 0 1 11 -4 2145.22 88.83 0 -1 11 -4 2285.60 80.24 0 -1 11 -4 1974.32 96.74 0 1 11 -4 2173.78 64.53 0 1 -11 -4 1845.69 67.56 0 1 11 -4 2044.21 67.90 0 -1 11 -4 2225.10 93.52 0 -1 11 4 2212.80 112.83 0 1 11 -4 2276.95 71.21 0 0 12 -4 1405.12 60.77 0 0 12 -4 1296.63 91.00 0 0 -12 -4 1143.20 95.31 0 0 12 -4 1312.56 81.96 0 0 12 -4 1342.74 109.54 0 0 -12 -4 1179.29 97.47 0 ; _shelx_hkl_checksum 97864 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-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 W W 0.5000 0.41002(2) 0.2500 0.00358(15) Uani 1 4 d S T P Al Al 0.0000 0.30058(19) -0.2500 0.0062(5) Uani 1 4 d S T P B B 0.0000 0.4645(6) -0.2500 0.0034(14) Uiso 1 4 d S . 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 W 0.0033(2) 0.00402(18) 0.00342(17) 0.000 0.000 0.000 Al 0.0053(13) 0.0070(10) 0.0061(10) 0.000 0.000 0.000 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 '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 B W B 142.4(4) . 1_656 B W B 82.42(12) . 1_556 B W B 85.68(13) 1_656 1_556 B W B 85.68(13) . 1_655 B W B 82.42(12) 1_656 1_655 B W B 142.4(4) 1_556 1_655 B W B 102.86(7) . 9_665 B W B 45.8(2) 1_656 9_665 B W B 102.86(7) 1_556 9_665 B W B 45.8(2) 1_655 9_665 B W B 45.8(2) . 9_565 B W B 102.86(7) 1_656 9_565 B W B 45.8(2) 1_556 9_565 B W B 102.86(7) 1_655 9_565 B W B 85.1(3) 9_665 9_565 B W Al 53.1(2) . . B W Al 164.5(2) 1_656 . B W Al 99.02(11) 1_556 . B W Al 101.90(11) 1_655 . B W Al 144.73(3) 9_665 . B W Al 90.83(13) 9_565 . B W Al 164.5(2) . 1_656 B W Al 53.1(2) 1_656 1_656 B W Al 101.90(11) 1_556 1_656 B W Al 99.02(11) 1_655 1_656 B W Al 90.83(13) 9_665 1_656 B W Al 144.73(3) 9_565 1_656 Al W Al 111.35(9) . 1_656 B W Al 101.90(11) . 1_655 B W Al 99.02(11) 1_656 1_655 B W Al 164.5(2) 1_556 1_655 B W Al 53.1(2) 1_655 1_655 B W Al 90.83(13) 9_665 1_655 B W Al 144.73(3) 9_565 1_655 Al W Al 72.76(5) . 1_655 Al W Al 70.15(4) 1_656 1_655 B W Al 99.02(11) . 1_556 B W Al 101.90(11) 1_656 1_556 B W Al 53.1(2) 1_556 1_556 B W Al 164.5(2) 1_655 1_556 B W Al 144.73(3) 9_665 1_556 B W Al 90.83(13) 9_565 1_556 Al W Al 70.15(4) . 1_556 Al W Al 72.76(5) 1_656 1_556 Al W Al 111.35(9) 1_655 1_556 B W Al 108.8(2) . 13 B W Al 108.8(2) 1_656 13 B W Al 108.8(2) 1_556 13 B W Al 108.8(2) 1_655 13 B W Al 137.46(14) 9_665 13 B W Al 137.46(14) 9_565 13 Al W Al 55.68(5) . 13 Al W Al 55.68(5) 1_656 13 Al W Al 55.68(5) 1_655 13 Al W Al 55.68(5) 1_556 13 B W W 94.21(19) . 9_666 B W W 51.63(18) 1_656 9_666 B W W 51.63(18) 1_556 9_666 B W W 94.21(19) 1_655 9_666 B W W 51.22(10) 9_665 9_666 B W W 51.22(10) 9_565 9_666 Al W W 141.45(4) . 9_666 Al W W 100.17(4) 1_656 9_666 Al W W 141.45(4) 1_655 9_666 Al W W 100.17(4) 1_556 9_666 Al W W 148.210(7) 13 9_666 B Al Al 122.26(9) . 13_454 B Al Al 122.26(9) . 13 Al Al Al 115.48(19) 13_454 13 B Al Al 122.26(9) . 13_455 Al Al Al 72.09(9) 13_454 13_455 Al Al Al 74.79(9) 13 13_455 B Al Al 122.26(9) . 13_554 Al Al Al 74.79(9) 13_454 13_554 Al Al Al 72.09(9) 13 13_554 Al Al Al 115.48(19) 13_455 13_554 B Al W 55.68(5) . . Al Al W 177.94(14) 13_454 . Al Al W 66.58(5) 13 . Al Al W 108.85(3) 13_455 . Al Al W 106.19(3) 13_554 . B Al W 55.68(5) . 1_554 Al Al W 108.85(3) 13_454 1_554 Al Al W 106.19(3) 13 1_554 Al Al W 177.94(14) 13_455 1_554 Al Al W 66.58(5) 13_554 1_554 W Al W 70.15(4) . 1_554 B Al W 55.68(5) . 1_454 Al Al W 66.58(5) 13_454 1_454 Al Al W 177.94(14) 13 1_454 Al Al W 106.19(3) 13_455 1_454 Al Al W 108.85(3) 13_554 1_454 W Al W 111.35(9) . 1_454 W Al W 72.76(5) 1_554 1_454 B Al W 55.68(5) . 1_455 Al Al W 106.19(3) 13_454 1_455 Al Al W 108.85(3) 13 1_455 Al Al W 66.58(5) 13_455 1_455 Al Al W 177.94(14) 13_554 1_455 W Al W 72.76(5) . 1_455 W Al W 111.35(9) 1_554 1_455 W Al W 70.15(4) 1_454 1_455 B Al W 180.0 . 13 Al Al W 57.74(9) 13_454 13 Al Al W 57.74(9) 13 13 Al Al W 57.74(9) 13_455 13 Al Al W 57.74(9) 13_554 13 W Al W 124.32(5) . 13 W Al W 124.32(5) 1_554 13 W Al W 124.32(5) 1_454 13 W Al W 124.32(5) 1_455 13 B B B 115.1(9) 9_565 9_564 B B Al 122.5(5) 9_565 . B B Al 122.5(5) 9_564 . B B W 136.77(15) 9_565 1_454 B B W 67.48(16) 9_564 1_454 Al B W 71.2(2) . 1_454 B B W 67.48(16) 9_565 . B B W 136.77(15) 9_564 . Al B W 71.2(2) . . W B W 142.4(4) 1_454 . B B W 67.48(16) 9_565 1_455 B B W 136.77(15) 9_564 1_455 Al B W 71.2(2) . 1_455 W B W 82.42(12) 1_454 1_455 W B W 85.68(13) . 1_455 B B W 136.77(15) 9_565 1_554 B B W 67.48(16) 9_564 1_554 Al B W 71.2(2) . 1_554 W B W 85.68(13) 1_454 1_554 W B W 82.42(12) . 1_554 W B W 142.4(4) 1_455 1_554 B B W 66.7(4) 9_565 9_665 B B W 66.7(4) 9_564 9_665 Al B W 137.46(14) . 9_665 W B W 134.2(2) 1_454 9_665 W B W 77.14(7) . 9_665 W B W 134.2(2) 1_455 9_665 W B W 77.14(7) 1_554 9_665 B B W 66.7(4) 9_565 9_565 B B W 66.7(4) 9_564 9_565 Al B W 137.46(14) . 9_565 W B W 77.14(7) 1_454 9_565 W B W 134.2(2) . 9_565 W B W 77.14(7) 1_455 9_565 W B W 134.2(2) 1_554 9_565 W B W 85.1(3) 9_665 9_565 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 W B 2.354(3) . W B 2.354(3) 1_656 W B 2.354(3) 1_556 W B 2.354(3) 1_655 W B 2.368(6) 9_665 W B 2.368(6) 9_565 W Al 2.6989(15) . W Al 2.6989(15) 1_656 W Al 2.6989(15) 1_655 W Al 2.6989(15) 1_556 W Al 2.929(3) 13 W W 2.9442(6) 9_666 Al B 2.280(9) . Al Al 2.636(3) 13_454 Al Al 2.636(3) 13 Al Al 2.636(3) 13_455 Al Al 2.636(3) 13_554 Al W 2.6989(15) 1_554 Al W 2.6989(15) 1_454 Al W 2.6989(15) 1_455 Al W 2.929(3) 13 B B 1.838(9) 9_565 B B 1.838(9) 9_564 B W 2.354(3) 1_454 B W 2.354(3) 1_455 B W 2.354(3) 1_554 B W 2.368(6) 9_665 B W 2.368(6) 9_565