#------------------------------------------------------------------------------ #$Date: 2021-07-21 01:34:50 +0300 (Wed, 21 Jul 2021) $ #$Revision: 267648 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/40/4004011.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_4004011 loop_ _publ_author_name 'Wang, Xiaoze' 'Song, Enhai' 'Qin, Lianjie' 'Gui, Daxiang' 'Xu, Zhijun' 'Xie, Jian' 'Lei, Min' 'Zhang, Hongfa' 'Wang, Yanlong' 'Wang, Yaxing' 'Xia, Zhiguo' 'Liu, Wei' 'Du, Wei' 'Wang, Shuao' _publ_section_title ; Fabrication of a Wide Color Gamut pc-WLED Surpassing 107% NTSC Based on a Robust Luminescent Uranyl Phosphate ; _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/acs.chemmater.1c00862 _journal_year 2021 _chemical_formula_moiety 'O6 P U, 8(O)' _chemical_formula_sum 'O14 P U' _chemical_formula_weight 493.00 _chemical_melting_point ? _chemical_name_common 'uranyl phosphate' _space_group_crystal_system tetragonal _space_group_IT_number 129 _space_group_name_Hall '-P 4a 2a' _space_group_name_H-M_alt 'P 4/n m m :2' _audit_creation_method SHELXL-2014 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.9932(16) _cell_length_b 6.9932(16) _cell_length_c 8.908(2) _cell_measurement_reflns_used 1850 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.99 _cell_measurement_theta_min 3.04 _cell_volume 435.64(17) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method '0.5 wide w/ exposures' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0800 _diffrn_reflns_av_unetI/netI 0.0223 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 9183 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.553 _diffrn_reflns_theta_min 2.286 _exptl_absorpt_coefficient_mu 18.900 _exptl_absorpt_correction_T_max 0.516 _exptl_absorpt_correction_T_min 0.223 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SHELTXPREP _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 3.759 _exptl_crystal_description block _exptl_crystal_F_000 438 _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.035 _refine_diff_density_max 0.681 _refine_diff_density_min -1.307 _refine_diff_density_rms 0.298 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.183 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 22 _refine_ls_number_reflns 329 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.183 _refine_ls_R_factor_all 0.0296 _refine_ls_R_factor_gt 0.0280 _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^)+(0.0472P)^2^+3.5611P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0770 _refine_ls_wR_factor_ref 0.0783 _reflns_Friedel_coverage 0.000 _reflns_number_gt 316 _reflns_number_total 329 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cm1c00862_si_002.cif _cod_data_source_block UPO _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_melting_point' value 'N/a' was changed to '?' -- the value is undefined or not given. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 435.6(2) _cod_original_sg_symbol_H-M 'P 4/n m m' _cod_database_code 4004011 _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 0.110 _shelx_estimated_absorpt_t_max 0.350 _shelxl_version_number 2014-3 _shelx_res_file ; TITL A_a.res in P4/nmm REM Old TITL A in P4/nmm REM SHELXT solution in P4/nmm REM R1 0.095, Rweak 0.004, Alpha 0.005, Orientation as input REM Formula found by SHELXT: O6 P U CELL 0.71073 6.9932 6.9932 8.9085 90.000 90.000 90.000 ZERR 4.000 0.0016 0.0016 0.0021 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, 1/2-Y, Z SYMM 1/2-Y, X, Z SYMM Y, 1/2-X, Z SYMM -X, 1/2+Y, -Z SYMM 1/2+X, -Y, -Z SYMM 1/2+Y, 1/2+X, -Z SYMM -Y, -X, -Z SFAC O P U UNIT 4 4 4 TEMP 23.000 L.S. 20 ACTA BOND $H LIST 6 FMAP 2 PLAN 20 WGHT 0.047200 3.561100 FVAR 0.56232 U1 3 0.250000 0.250000 0.402953 10.12500 0.00921 0.00921 = 0.01615 0.00000 0.00000 0.00000 P1 2 0.250000 0.750000 0.500000 10.12500 0.00984 0.00984 = 0.02393 0.00000 0.00000 0.00000 O3 1 0.250000 0.250000 0.202737 10.12500 0.02092 0.02092 = 0.02960 0.00000 0.00000 0.00000 O2 1 0.250000 0.250000 0.604457 10.12500 0.03462 0.03462 = 0.01569 0.00000 0.00000 0.00000 O1 1 0.250000 0.575313 0.396045 10.50000 0.07566 0.01180 = 0.01984 -0.00217 0.00000 0.00000 O1W 1 0.480249 0.668337 0.127525 11.00000 0.07107 HKLF 4 REM A_a.res in P4/nmm REM R1 = 0.0280 for 316 Fo > 4sig(Fo) and 0.0296 for all 329 data REM 22 parameters refined using 0 restraints END WGHT 0.0453 3.8340 REM Highest difference peak 0.681, deepest hole -1.307, 1-sigma level 0.298 Q1 1 0.2500 0.5696 0.4424 10.50000 0.05 0.68 Q2 1 0.0260 0.4740 0.3500 10.50000 0.05 0.68 Q3 1 0.3953 0.1047 0.0884 10.50000 0.05 0.65 Q4 1 0.4823 0.4823 0.1421 10.50000 0.05 0.60 Q5 1 0.2500 0.1813 0.0700 10.50000 0.05 0.60 Q6 1 0.4983 0.5643 -0.0047 11.00000 0.05 0.60 Q7 1 0.1554 0.4732 0.2518 11.00000 0.05 0.60 Q8 1 0.2867 0.5119 0.1438 11.00000 0.05 0.56 Q9 1 0.4937 0.4937 0.2213 10.50000 0.05 0.54 Q10 1 0.6366 0.6366 0.2139 10.50000 0.05 0.52 Q11 1 0.4991 0.6892 0.2544 11.00000 0.05 0.51 Q12 1 0.4626 0.5311 0.2314 11.00000 0.05 0.51 Q13 1 0.2500 0.0963 0.1545 10.50000 0.05 0.51 Q14 1 0.4742 0.2500 0.1482 10.50000 0.05 0.51 Q15 1 0.6658 0.6658 0.1141 10.50000 0.05 0.51 Q16 1 0.2500 0.1312 0.2693 10.50000 0.05 0.50 Q17 1 0.2500 0.2500 0.5263 10.12500 0.05 0.49 Q18 1 0.2500 0.4295 0.3998 10.50000 0.05 0.48 Q19 1 0.5848 0.5848 0.2075 10.50000 0.05 0.48 Q20 1 0.0814 0.4186 0.4027 10.50000 0.05 0.48 ; _shelx_res_checksum 30120 _shelx_hkl_file ; -1 0 0 7.60 3.20 -1 0 0 1.00 2.00 -1 0 0 3.50 2.90 -1 0 0 11.20 7.70 0 -1 0 3.20 4.60 0 -1 0 0.90 3.20 0 -1 0 2.70 2.60 0 -1 0 5.90 2.00 0 1 0 18.30 6.40 0 1 0 2.90 1.80 1 0 0 3.70 2.80 1 0 0 1.00 2.20 1 0 0 1.60 2.50 1 0 0 8.10 7.20 1 1 0 4273.17 302.07 1 1 0 4504.75 300.07 1 1 0 4559.24 300.87 -1 -1 0 4316.77 302.47 -1 -1 0 3845.82 318.47 -1 1 0 4887.11 320.97 1 1 0 4202.48 305.17 1 -2 0 7.20 8.10 -1 2 0 4.00 5.20 -1 2 0 0.70 6.20 -2 -1 0 1.20 12.30 2 1 0 1.50 4.80 2 1 0 4.10 5.70 2 1 0 3.90 12.20 1 -2 0 8.40 7.10 1 -2 0 2.60 2.70 2 1 0 3.10 5.30 -2 -1 0 3.90 6.50 -2 -1 0 1.60 4.30 -2 -1 0 3.90 5.40 -2 -1 0 2.80 4.70 -2 0 0 6682.53 569.84 0 2 0 8629.94 555.34 2 0 0 8803.32 573.74 -1 -2 0 1.30 5.30 -1 -2 0 4.90 5.30 1 2 0 2.90 6.40 -2 1 0 -1.80 10.30 -1 -2 0 -2.90 6.70 -1 -2 0 3.00 4.50 -2 1 0 14.40 6.90 1 2 0 3.50 6.70 1 2 0 -2.00 12.50 2 -1 0 2.30 4.70 1 2 0 0.10 4.50 1 2 0 1.20 4.10 1 2 0 2.30 4.50 2 -1 0 6.00 5.40 2 -1 0 6.80 10.50 -2 1 0 8.60 6.10 -2 1 0 3.00 4.70 2 -1 0 5.30 5.30 2 -2 0 4532.85 319.07 -2 2 0 4345.27 320.47 -2 -2 0 3988.70 355.96 -2 -2 0 4713.83 321.77 -2 -2 0 4701.23 325.17 2 2 0 4548.25 325.97 2 -2 0 4579.04 324.07 2 2 0 4728.93 323.57 2 2 0 4548.04 321.37 2 2 0 4683.63 329.27 2 -2 0 4687.03 322.47 -2 2 0 4577.54 326.27 -2 2 0 5176.48 384.86 3 2 0 -12.50 17.80 -3 -2 0 15.30 11.00 -3 -2 0 1.10 9.40 -3 -2 0 9.00 9.70 3 2 0 1.50 8.20 -3 -2 0 1.70 22.70 -2 3 0 8.90 20.70 2 -3 0 2.50 4.60 3 2 0 23.70 11.80 3 2 0 2.80 7.90 -2 3 0 4.90 8.30 -3 -2 0 11.70 9.80 2 -3 0 10.70 10.70 -3 -1 0 6905.21 448.46 3 1 0 6410.96 439.76 -3 -1 0 6882.61 440.86 3 1 0 6578.84 447.86 1 -3 0 5446.96 433.06 1 -3 0 6358.16 444.56 -3 -1 0 6403.26 440.36 3 1 0 5413.76 468.05 -1 3 0 6559.74 445.16 0 3 0 0.00 8.20 0 3 0 0.10 5.50 3 0 0 8.20 7.50 3 0 0 9.10 8.90 -3 0 0 3.80 17.80 -3 0 0 3.80 6.40 0 -3 0 2.70 3.00 0 3 0 -13.50 8.30 0 -3 0 1.80 10.20 0 -3 0 -2.40 5.20 -3 0 0 1.10 6.70 -3 0 0 4.30 7.10 0 -3 0 8.50 10.30 3 0 0 6.30 12.70 1 3 0 6900.71 460.85 1 3 0 6251.67 508.35 1 3 0 6643.14 463.65 3 -1 0 6779.42 495.65 -3 1 0 6619.04 461.85 -3 1 0 7167.88 467.55 3 -1 0 6700.73 461.15 -3 1 0 6419.16 460.75 3 -1 0 6827.62 466.85 1 3 0 6317.47 470.05 -3 1 0 6458.25 500.25 -1 -3 0 7117.59 465.35 -1 -3 0 6068.19 466.25 -1 -3 0 7253.87 468.75 3 -1 0 6514.35 460.05 1 3 0 6450.05 461.85 2 3 0 32.60 13.50 2 3 0 5.50 8.30 -3 2 0 1.70 6.50 -3 2 0 8.40 8.30 -2 -3 0 -3.00 7.20 2 3 0 1.30 7.70 2 3 0 19.40 24.80 3 -2 0 -2.40 5.60 2 3 0 2.80 6.50 -2 -3 0 -0.10 6.80 2 3 0 7.70 9.90 -2 -3 0 7.60 9.50 3 -2 0 1.00 6.00 -3 2 0 15.10 23.20 3 -2 0 4.20 8.00 -3 -3 0 5139.19 460.85 -3 -3 0 5683.93 411.06 -3 3 0 6066.89 468.55 3 -3 0 5701.13 405.46 -3 -3 0 6054.29 414.66 3 3 0 6004.00 415.16 3 -3 0 6167.38 411.76 3 -3 0 5739.43 404.96 -3 -3 0 6105.49 409.06 3 3 0 5629.34 407.66 -3 3 0 5670.23 417.36 3 3 0 5648.33 411.66 3 3 0 5602.74 415.56 -4 -3 0 14.30 31.30 -3 4 0 7.80 17.80 4 3 0 3.40 10.10 4 3 0 -7.00 16.70 4 3 0 5.10 11.50 -4 -3 0 8.10 13.80 -3 4 0 4.20 22.40 -3 4 0 11.80 12.40 4 3 0 -8.30 31.80 -4 -3 0 -0.80 11.00 4 3 0 12.40 15.50 -4 -3 0 3.30 15.80 3 -4 0 -8.50 14.00 3 -4 0 4.20 7.80 -4 -3 0 -4.30 11.00 3 -4 0 -2.40 9.00 -4 -2 0 6670.33 437.46 -2 4 0 5856.61 425.96 2 -4 0 5988.10 411.86 -4 -2 0 5732.53 425.36 2 -4 0 6537.35 429.06 4 2 0 6105.89 424.76 4 2 0 5939.21 425.56 4 2 0 5965.50 435.46 -4 -2 0 5847.22 433.76 -4 -2 0 6080.69 424.86 4 2 0 5370.26 469.25 -4 -1 0 0.90 10.40 4 1 0 2.00 9.80 -4 -1 0 0.00 9.20 -4 -1 0 12.30 8.50 4 1 0 7.60 9.30 4 1 0 -10.90 17.00 1 -4 0 -11.80 15.20 4 1 0 5.90 8.10 -1 4 0 4.10 12.00 -4 -1 0 -2.50 22.30 1 -4 0 9.50 12.50 -1 4 0 -2.90 12.30 -4 0 0 7226.68 547.25 4 0 0 7897.41 557.54 4 0 0 7609.14 585.64 -4 0 0 8661.03 560.14 4 0 0 7568.24 548.25 -4 0 0 7956.90 549.25 4 0 0 7465.35 546.65 0 -4 0 8662.13 554.24 0 -4 0 7771.02 556.84 0 4 0 7788.52 556.14 0 -4 0 8184.88 536.85 -1 -4 0 8.50 13.60 1 4 0 8.60 9.10 4 -1 0 -3.70 7.90 4 -1 0 0.20 16.30 -1 -4 0 12.00 13.60 4 -1 0 3.60 7.30 -4 1 0 6.20 10.20 -1 -4 0 7.60 12.00 1 4 0 31.80 17.20 -1 -4 0 4.50 6.20 4 -1 0 6.20 9.60 1 4 0 7.80 11.40 1 4 0 -2.80 23.90 -4 1 0 8.00 10.20 -4 1 0 7.70 8.80 1 4 0 -17.50 10.20 -4 1 0 7.70 18.60 2 4 0 5965.60 412.56 -2 -4 0 5736.43 430.36 4 -2 0 5819.52 417.06 -2 -4 0 6333.67 411.96 4 -2 0 5416.36 453.65 -4 2 0 5802.92 469.95 2 4 0 5869.31 423.16 -2 -4 0 5338.47 416.66 2 4 0 5971.80 408.86 -2 -4 0 6236.08 413.56 4 -2 0 5743.33 408.56 2 4 0 5219.88 413.56 2 4 0 5513.55 479.85 4 -2 0 5652.03 414.56 -4 2 0 5648.94 410.06 -4 2 0 6124.89 427.46 2 4 0 6349.36 426.86 3 4 0 5.90 11.70 -3 -4 0 20.30 15.00 -3 -4 0 -9.60 12.80 3 4 0 6.40 32.50 4 -3 0 1.20 11.00 4 -3 0 7.20 12.50 3 4 0 -4.40 9.50 -4 3 0 3.80 14.10 -4 3 0 26.30 38.50 -3 -4 0 0.30 10.00 3 4 0 4.60 14.50 4 -3 0 2.70 9.40 -4 3 0 6.00 12.90 3 4 0 3.40 11.60 4 -4 0 3451.15 245.88 4 4 0 3310.37 250.77 4 4 0 3291.67 248.38 -4 -4 0 3051.99 316.47 4 4 0 3228.58 259.97 -4 -4 0 3731.93 259.87 4 -4 0 3127.19 243.58 -4 -4 0 3383.06 249.08 -4 4 0 3513.55 249.38 -4 4 0 2885.61 260.57 -4 -4 0 3165.08 253.47 4 4 0 3173.98 254.87 -4 4 0 3343.97 322.87 4 -4 0 3712.83 256.57 -5 -4 0 3.70 16.60 5 4 0 -8.20 41.80 -4 5 0 -1.50 25.00 5 4 0 5.90 19.80 4 -5 0 2.70 20.90 -5 -4 0 4.70 15.80 -4 5 0 10.00 16.80 5 4 0 -4.70 15.70 -5 -4 0 11.30 19.40 5 4 0 4.80 21.90 -3 5 0 2326.57 269.17 -5 -3 0 2043.00 170.58 5 3 0 2055.09 174.78 -5 -3 0 2453.15 184.68 5 3 0 2067.69 189.58 -5 -3 0 1909.11 233.78 -3 5 0 2059.49 167.58 -5 -3 0 2342.17 170.88 -5 -3 0 1686.73 188.88 5 3 0 2092.19 167.78 5 3 0 2096.69 181.88 5 3 0 2234.08 231.68 3 -5 0 2010.70 180.08 3 -5 0 2186.28 154.08 -5 -2 0 -20.20 31.20 5 2 0 30.40 31.20 -5 -2 0 11.30 15.20 5 2 0 -1.70 13.40 -2 5 0 9.50 13.80 5 2 0 -7.50 11.10 -5 -2 0 5.40 14.80 2 -5 0 -12.70 17.10 5 2 0 -4.50 11.00 -5 -2 0 -6.50 11.00 -5 -2 0 -11.70 13.00 5 1 0 1947.61 158.38 -5 -1 0 2197.28 178.58 1 -5 0 1966.80 172.58 5 1 0 2161.08 204.78 1 -5 0 2177.78 165.18 -1 5 0 1817.22 170.98 -1 5 0 2040.80 178.48 -5 -1 0 2199.78 162.08 -5 -1 0 1850.41 158.68 -5 -1 0 2284.27 174.88 5 1 0 1987.90 158.98 1 -5 0 1927.31 164.98 5 0 0 14.70 14.50 -5 0 0 -7.40 9.30 -5 0 0 4.30 12.00 0 -5 0 -11.50 11.40 0 5 0 -15.30 12.40 5 0 0 7.50 11.90 -5 0 0 -6.90 11.30 -5 0 0 22.60 33.00 0 -5 0 -14.10 14.50 0 -5 0 19.70 20.10 5 0 0 -5.80 20.80 0 -5 0 5.20 4.30 5 0 0 7.30 14.00 -5 1 0 1963.90 156.28 1 5 0 1632.44 153.08 5 -1 0 1859.11 195.78 -1 -5 0 2249.07 148.99 -5 1 0 1773.12 209.18 5 -1 0 1886.41 155.08 -5 1 0 2340.87 170.38 -5 1 0 2046.00 158.88 5 -1 0 1925.51 164.58 1 5 0 2046.90 160.88 -1 -5 0 2161.88 168.38 1 5 0 1928.61 224.28 5 -1 0 1882.01 153.48 -1 -5 0 2244.28 163.28 5 -2 0 -14.00 20.60 5 -2 0 7.40 12.80 2 5 0 24.30 20.90 2 5 0 22.70 16.50 2 5 0 -5.10 31.00 -2 -5 0 -19.40 11.70 -5 2 0 19.70 15.30 -2 -5 0 -14.00 19.70 -2 -5 0 5.00 8.90 -5 2 0 5.10 10.50 5 -2 0 6.10 12.40 2 5 0 -4.90 11.00 -5 2 0 6.20 12.50 -5 2 0 -10.30 23.20 5 -2 0 3.70 13.50 2 5 0 0.70 15.20 3 5 0 2094.49 185.08 -5 3 0 2277.77 184.38 3 5 0 2134.89 171.48 3 5 0 2166.28 166.68 -3 -5 0 2101.19 181.68 3 5 0 1978.90 246.08 -5 3 0 2187.18 171.68 5 -3 0 2178.68 175.48 3 5 0 1982.70 176.68 5 -3 0 2090.89 168.18 -3 -5 0 2392.26 174.38 -5 3 0 2039.50 236.28 -3 -5 0 2451.75 175.78 5 -3 0 2133.19 171.98 -5 4 0 6.40 14.30 4 5 0 -18.00 43.70 5 -4 0 -9.00 11.80 -5 4 0 -1.50 22.00 4 5 0 -11.40 19.30 4 5 0 -8.60 15.20 4 5 0 8.00 16.70 -4 -5 0 -4.70 15.70 5 -4 0 6.50 17.60 -4 -5 0 0.80 14.10 5 5 0 1276.97 205.08 -5 -5 0 1831.72 153.28 5 -5 0 1614.14 135.19 -5 -5 0 1595.64 139.79 -5 5 0 1701.83 139.79 5 5 0 1474.65 134.89 5 5 0 1502.45 138.09 5 -5 0 1699.03 149.99 5 5 0 1550.04 149.49 6 5 0 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3822.62 286.27 6 0 0 3579.34 281.17 0 -6 0 3954.50 308.27 0 6 0 4050.69 294.77 -6 0 0 3598.74 283.87 0 -6 0 3964.00 294.17 -6 1 0 -28.50 37.10 6 -1 0 18.20 35.60 -1 -6 0 20.80 22.20 6 -1 0 -13.90 12.10 -1 -6 0 6.50 8.70 1 6 0 -6.00 17.50 -6 1 0 7.00 16.70 6 -1 0 5.40 16.20 1 6 0 -2.30 22.40 -1 -6 0 -3.80 10.20 -6 1 0 -2.30 12.80 1 6 0 3.30 13.30 1 6 0 -18.20 31.90 -1 -6 0 -13.70 19.60 2 6 0 4318.27 311.27 -6 2 0 4177.68 313.37 2 6 0 3757.52 398.96 6 -2 0 4157.28 308.77 -2 -6 0 4222.98 310.57 -2 -6 0 3998.60 330.97 6 -2 0 3735.43 360.56 -2 -6 0 4603.04 303.47 -6 2 0 4656.83 323.87 -6 2 0 3837.12 307.07 6 -2 0 3962.10 318.07 -6 3 0 0.30 14.90 -6 3 0 21.90 25.90 -3 -6 0 9.60 19.00 3 6 0 -5.60 15.30 -3 -6 0 13.10 33.40 3 6 0 36.00 33.40 -3 -6 0 7.00 14.30 6 -3 0 7.10 18.50 3 6 0 3.90 18.90 4 6 0 2413.66 222.88 -6 4 0 2824.52 236.28 4 6 0 2817.22 215.38 6 -4 0 2880.31 220.48 4 6 0 2381.26 227.98 4 6 0 2799.72 207.48 -4 -6 0 2869.81 215.78 6 -4 0 2674.03 219.28 4 6 0 2399.66 308.27 -6 4 0 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825.02 81.59 0 3 9 991.40 93.39 3 -1 -9 445.36 101.19 1 3 -9 298.57 80.59 1 3 -9 481.15 86.79 -1 -3 -9 419.06 145.79 3 -1 -9 603.54 77.69 3 -1 -9 448.06 54.59 -1 -3 -9 556.84 67.09 -1 -3 -9 532.25 63.89 -3 1 -9 435.26 53.89 1 3 9 544.15 70.89 1 3 9 495.75 98.29 3 -1 9 417.86 125.39 -3 1 9 395.66 93.39 -1 -3 9 396.86 106.69 -3 1 9 387.96 117.79 -1 -3 9 500.05 114.29 -3 1 9 382.66 53.99 -3 1 9 420.76 88.89 2 3 -9 501.45 95.19 3 -2 -9 588.44 69.79 -2 -3 -9 730.53 79.49 3 -2 -9 615.24 116.89 2 3 -9 852.91 121.59 -2 -3 9 660.03 125.69 3 -2 9 628.54 58.59 -3 2 9 752.92 111.49 -3 2 9 577.94 71.39 -3 2 9 499.05 117.09 2 3 9 599.74 113.59 -2 -3 9 626.44 107.09 2 3 9 789.92 86.49 3 -3 -9 541.65 81.59 3 3 -9 695.33 109.69 3 3 -9 444.66 45.20 3 -3 -9 490.95 71.89 -3 3 -9 520.45 83.79 -3 -3 -9 550.64 65.79 3 3 -9 416.26 41.10 3 3 9 489.25 141.39 -3 -3 9 454.45 93.69 -3 -3 9 378.66 44.60 -3 3 9 474.25 64.19 -3 3 9 566.24 115.69 3 -3 9 407.16 67.39 3 3 9 489.15 71.99 -3 3 9 665.53 110.99 -3 -3 9 425.16 124.59 -4 -3 -9 519.25 65.29 -4 -3 -9 271.37 125.79 -3 4 -9 378.26 81.49 -4 -3 -9 510.65 137.59 4 3 -9 499.35 49.00 3 -4 -9 620.64 89.39 -3 4 9 643.84 159.28 4 3 9 523.95 79.89 -4 -3 9 650.83 97.29 -3 4 9 435.56 67.69 -4 -3 9 503.45 53.59 -4 -3 9 423.16 156.68 -3 4 9 487.25 116.79 4 3 9 378.36 135.39 4 2 -9 850.51 135.09 -4 -2 -9 870.21 101.39 -2 4 -9 553.24 92.09 -4 -2 -9 322.47 146.29 4 2 -9 614.14 59.59 4 2 -9 473.15 74.59 2 -4 -9 741.53 83.79 -4 -2 -9 625.44 71.49 -2 4 9 542.65 94.49 2 -4 9 398.46 73.99 -2 4 9 654.33 146.09 4 2 9 727.73 86.89 -4 -2 9 615.54 63.09 -4 -2 9 581.74 90.09 -4 -2 9 669.33 128.89 -2 4 9 567.74 103.69 -4 -1 -9 560.14 63.49 -1 4 -9 544.45 91.79 4 1 -9 589.04 59.69 -4 -1 -9 424.36 156.88 -1 4 -9 407.76 133.39 1 -4 -9 565.64 133.19 4 1 -9 482.35 78.09 -1 4 9 734.83 130.09 -1 4 9 667.53 84.89 4 1 9 457.05 170.88 -4 -1 9 622.34 63.59 -4 -1 9 495.65 86.29 -4 -1 9 597.14 125.49 4 0 -9 1011.90 144.39 4 0 -9 724.63 76.09 0 -4 -9 833.92 175.58 -4 0 -9 749.92 88.39 4 0 -9 838.42 99.49 0 4 -9 809.02 115.29 0 -4 -9 881.51 99.29 0 4 -9 746.83 130.19 0 4 9 786.42 84.79 4 0 9 579.24 164.88 -4 0 9 822.02 112.99 -4 0 9 660.13 76.89 0 4 9 752.62 123.79 -4 0 9 728.73 140.19 4 0 9 724.83 81.39 0 -4 9 815.62 155.88 0 4 9 967.30 98.09 -4 1 -9 625.04 69.39 4 -1 -9 491.95 89.39 -4 1 -9 596.54 62.09 -4 1 -9 357.46 149.09 4 -1 -9 569.44 66.49 4 -1 -9 765.02 137.99 1 4 -9 940.81 174.88 -1 -4 -9 816.52 95.89 -1 -4 -9 428.66 146.09 1 4 -9 520.85 98.59 -1 -4 9 630.54 131.39 1 4 9 718.83 86.69 -4 1 9 518.45 66.99 1 4 9 637.34 112.29 4 -1 9 480.75 61.89 -4 1 9 637.54 128.09 -4 1 9 793.82 111.29 -4 2 -9 688.43 58.69 2 4 -9 672.33 119.69 4 -2 -9 638.04 137.49 -2 -4 -9 701.23 110.99 4 -2 -9 738.43 97.59 -4 2 -9 357.16 145.29 2 4 9 637.84 84.09 4 -2 9 561.84 59.29 -2 -4 9 691.53 134.09 -2 -4 9 412.46 116.69 2 4 9 793.42 241.68 -4 2 9 462.45 134.19 -4 3 -9 332.07 118.79 4 -3 -9 337.37 86.99 -4 3 9 514.15 69.89 -4 3 9 610.34 124.89 3 4 9 533.75 135.89 4 -3 9 385.76 67.29 -3 -4 9 418.56 103.29 -4 -4 -9 710.03 108.89 4 -4 -9 498.65 69.09 4 4 -9 530.75 56.49 4 -4 -9 361.66 96.69 -4 -4 -9 299.17 142.79 -4 -4 9 497.25 118.69 -4 -4 9 446.26 106.39 -4 4 9 545.75 119.59 -4 4 9 495.15 73.59 4 4 9 677.43 92.59 4 4 9 477.55 136.49 2 -5 -9 542.75 78.99 -5 -2 -9 320.57 142.79 -5 -2 -9 289.37 85.29 5 2 -9 411.56 52.39 -5 -2 9 492.25 85.49 5 2 9 196.88 113.89 -2 5 9 579.34 80.59 -5 -2 9 555.54 120.09 -2 5 9 512.25 121.39 5 2 9 500.95 79.19 -5 -2 9 468.05 57.99 1 -5 -9 267.27 114.09 5 1 -9 340.07 49.99 -1 5 -9 250.77 79.39 5 1 -9 269.97 108.59 1 -5 -9 406.16 66.09 -5 -1 9 268.07 96.19 5 1 9 191.68 149.88 5 1 9 294.57 60.29 -5 -1 9 297.57 74.19 -1 5 9 392.46 69.89 -1 5 9 378.16 97.99 -1 5 9 251.87 77.99 -5 -1 9 243.48 47.70 0 5 -9 533.15 98.19 0 -5 -9 531.15 78.29 5 0 -9 457.75 125.79 5 0 -9 421.96 60.09 5 0 -9 345.47 91.99 -5 0 -9 186.88 115.59 -5 0 -9 279.07 61.19 5 0 9 342.67 60.69 -5 0 9 354.86 56.49 -5 0 9 430.86 85.29 0 5 9 420.16 69.69 1 5 -9 184.18 83.09 -1 -5 -9 307.07 68.19 5 -1 -9 355.36 83.19 -5 1 -9 301.27 58.39 5 -1 -9 221.98 69.19 5 -1 -9 324.47 112.79 -1 -5 -9 117.39 120.89 1 5 9 261.67 130.79 -1 -5 9 300.57 107.09 -5 1 9 343.17 55.29 -5 1 9 462.55 91.79 5 -1 9 208.38 46.60 1 5 9 209.68 49.60 1 5 9 333.77 69.29 -5 2 -9 214.78 138.39 5 -2 -9 463.75 60.59 -5 2 -9 462.45 55.39 -2 -5 -9 642.24 93.39 2 5 -9 296.67 92.79 5 -2 -9 332.27 121.49 2 5 -9 412.16 82.79 2 5 9 342.97 121.49 -5 2 9 454.15 73.89 -2 -5 9 353.06 120.49 -5 2 9 540.65 172.28 5 -2 9 324.47 59.49 2 5 9 558.24 88.39 0 0 -10 1604.04 211.38 0 0 10 1716.33 129.19 0 0 10 1455.05 178.88 0 -1 -10 5.60 20.00 -1 0 -10 32.90 62.09 1 0 -10 39.90 19.70 -1 0 -10 30.00 17.70 0 -1 -10 37.70 54.69 0 1 -10 40.70 53.69 1 0 -10 39.20 45.30 0 1 -10 6.90 11.40 0 1 -10 -1.60 12.10 0 1 -10 -6.00 22.80 1 0 -10 -0.20 20.20 0 1 10 -21.00 37.50 -1 0 10 22.40 18.00 0 -1 10 4.90 42.90 1 0 10 -65.09 36.90 0 -1 10 1.80 15.40 -1 0 10 28.30 42.20 1 0 10 13.30 19.40 0 -1 10 8.10 14.40 0 1 10 13.60 19.10 -1 0 10 26.90 42.00 1 1 -10 913.21 107.59 1 1 -10 973.20 73.49 -1 1 -10 853.21 68.89 -1 -1 -10 1065.19 92.99 1 1 -10 844.42 138.29 1 1 -10 905.01 76.89 -1 1 -10 970.30 171.88 1 -1 -10 727.63 136.59 -1 1 -10 988.90 68.99 -1 -1 -10 866.81 105.89 -1 -1 -10 856.81 170.68 1 -1 -10 1074.69 89.79 -1 1 10 842.72 157.88 1 -1 10 749.73 134.29 -1 -1 10 762.02 118.79 -1 -1 10 935.01 75.99 1 1 10 768.82 130.29 1 -1 10 732.33 69.09 -1 1 10 854.41 82.49 -1 1 10 759.12 119.49 -1 1 10 725.73 93.59 1 1 10 825.62 83.19 1 -1 10 768.12 68.59 -1 -1 10 792.92 156.98 -2 -1 -10 -21.40 46.80 -2 -1 -10 24.20 87.99 2 1 -10 61.59 44.80 2 1 -10 31.70 37.50 -2 -1 -10 109.89 32.70 1 -2 -10 96.19 33.30 -1 2 -10 60.29 85.69 1 -2 -10 69.39 59.29 -1 2 -10 84.99 29.80 2 1 -10 95.79 48.40 2 1 10 66.39 30.90 -2 -1 10 100.49 54.39 -1 2 10 21.90 31.30 1 -2 10 2.00 57.09 2 1 10 10.00 51.49 -1 2 10 70.19 52.09 -2 -1 10 91.59 72.89 -1 2 10 62.39 72.09 -1 2 10 63.09 27.20 0 -2 -10 1538.35 139.49 0 -2 -10 1499.35 216.78 2 0 -10 1172.28 173.98 -2 0 -10 1508.85 242.78 0 2 -10 1460.85 204.78 2 0 -10 1508.05 164.48 2 0 -10 1620.74 124.89 -2 0 -10 1541.35 165.58 -2 0 -10 1628.24 127.09 0 -2 -10 1783.52 141.69 -2 0 10 1383.96 165.48 -2 0 10 1499.85 212.48 2 0 10 1412.16 192.78 0 2 10 1441.56 180.28 0 2 10 1632.34 131.79 2 0 10 1314.97 119.59 -2 0 10 1532.75 122.59 0 -2 10 1593.54 229.88 0 -2 10 1238.18 175.18 -2 0 10 1358.76 152.18 -2 1 -10 34.50 77.79 2 -1 -10 74.49 35.70 2 -1 -10 90.69 27.60 -1 -2 -10 116.39 38.50 -1 -2 -10 -0.90 24.00 -2 1 -10 43.10 17.50 1 2 -10 80.59 41.70 1 2 -10 129.29 67.99 2 -1 -10 74.69 45.10 -1 -2 -10 -5.80 33.50 -1 -2 10 113.09 79.69 -2 1 10 81.59 28.60 -2 1 10 93.29 49.99 -2 1 10 9.40 45.20 1 2 10 94.29 71.19 1 2 10 96.99 31.10 2 -1 10 45.40 19.10 -2 1 10 48.50 40.10 -1 -2 10 91.39 65.79 2 -1 10 -56.89 41.00 2 2 -10 1313.47 89.69 2 -2 -10 1448.06 120.09 -2 -2 -10 1227.48 232.68 2 2 -10 1223.98 97.19 -2 2 -10 1177.78 211.68 2 -2 -10 955.20 164.48 2 2 -10 1017.40 152.98 -2 -2 -10 1334.47 115.19 -2 -2 -10 1126.09 122.99 2 -2 -10 1373.96 125.59 -2 2 10 1222.98 197.98 2 -2 10 1115.39 180.78 -2 -2 10 1278.67 94.09 -2 2 10 1194.88 135.89 -2 2 10 1244.98 113.29 -2 -2 10 1210.88 150.68 -2 -2 10 1318.57 233.48 2 2 10 1193.48 114.09 2 2 10 1093.69 169.38 2 -3 -10 13.90 56.49 -3 -2 -10 1.00 101.79 3 2 -10 68.79 46.80 3 2 -10 -0.10 20.50 2 -3 -10 37.50 25.60 3 2 -10 68.59 25.70 -2 3 10 14.80 50.69 -2 3 10 10.50 55.29 3 2 10 11.80 31.30 -3 -2 10 27.70 38.20 -2 3 10 46.60 29.10 3 2 10 41.70 56.09 -1 3 -10 816.92 161.78 -3 -1 -10 647.64 206.28 -1 3 -10 962.30 106.39 3 1 -10 831.22 77.29 3 1 -10 1041.30 153.68 1 -3 -10 958.50 104.49 -3 -1 -10 925.31 95.39 3 1 -10 728.13 87.49 1 -3 -10 850.11 160.58 -3 -1 -10 829.92 82.99 -3 -1 10 831.32 119.29 -3 -1 10 826.72 78.39 -1 3 10 713.63 97.99 -3 -1 10 730.33 148.69 -1 3 10 933.21 94.89 3 1 10 915.91 89.99 1 -3 10 844.52 159.08 3 1 10 915.31 158.48 -1 3 10 784.92 127.49 0 -3 -10 86.89 58.69 0 3 -10 62.39 53.39 3 0 -10 57.19 19.20 3 0 -10 30.70 49.70 3 0 -10 22.90 28.30 -3 0 -10 20.30 22.20 0 -3 -10 54.29 71.99 0 -3 -10 51.49 30.40 0 3 -10 6.70 33.40 0 -3 -10 -16.80 28.00 3 0 -10 23.60 31.40 0 -3 10 -70.79 51.09 3 0 10 9.10 22.50 0 3 10 41.90 41.10 -3 0 10 23.20 20.20 -3 0 10 0.60 36.10 -3 0 10 25.70 39.30 3 0 10 8.60 63.19 0 3 10 39.10 29.00 -1 -3 -10 828.32 190.48 3 -1 -10 804.42 127.49 3 -1 -10 584.54 117.39 -3 1 -10 824.12 75.39 3 -1 -10 961.80 99.09 1 3 -10 820.62 129.29 -3 1 -10 606.14 194.78 -1 -3 -10 860.31 91.39 1 3 10 670.53 118.49 -3 1 10 744.93 80.89 1 3 10 917.01 90.89 3 -1 10 691.13 69.19 -1 -3 10 747.03 130.49 3 -1 10 764.12 147.99 -3 1 10 591.74 127.79 -3 1 10 832.32 117.59 3 -2 -10 84.89 38.90 3 -2 -10 85.49 27.00 2 3 -10 27.50 41.00 -2 -3 -10 99.09 36.90 3 -2 -10 -33.70 38.70 2 3 -10 57.99 46.20 -3 2 10 36.50 48.40 -2 -3 10 27.30 48.70 2 3 10 0.50 30.30 2 3 10 -10.90 56.09 -2 -3 10 -15.90 45.60 -3 2 10 27.30 24.80 -3 2 10 37.20 47.20 -3 -3 -10 508.55 184.88 -3 -3 -10 1083.29 111.29 3 -3 -10 636.04 129.89 3 -3 -10 897.91 93.49 -3 -3 10 805.82 131.79 3 3 10 830.92 154.08 -3 -3 10 719.33 141.59 3 3 10 968.00 103.19 -3 3 10 1063.79 141.39 -3 3 10 852.51 97.09 -3 3 10 789.42 159.48 -2 4 -10 643.54 177.68 -2 4 -10 923.01 115.69 2 -4 -10 747.73 152.08 4 2 -10 1178.58 163.38 4 2 -10 808.32 77.59 2 -4 -10 1052.19 107.49 4 2 10 877.51 163.38 -4 -2 10 701.43 147.69 -2 4 10 954.80 143.59 -2 4 10 1029.60 104.49 -4 -2 10 912.31 121.49 4 2 10 907.51 102.59 -1 4 -10 -13.60 60.09 4 1 -10 38.60 20.30 4 1 -10 36.10 52.19 -1 4 -10 -3.80 33.70 1 -4 -10 91.29 35.80 -4 -1 -10 -90.39 88.29 4 1 10 -74.69 76.39 -4 -1 10 46.70 53.99 -4 -1 10 8.90 23.20 -1 4 10 24.50 48.20 -4 -1 10 63.59 45.60 -1 4 10 53.29 32.10 4 0 -10 1011.30 126.69 0 4 -10 1137.49 168.18 0 4 10 883.01 141.79 0 4 10 1064.99 153.08 4 0 10 914.81 184.58 -4 0 10 918.41 94.49 -4 0 10 1047.50 134.79 -4 0 10 1009.50 174.98 4 -1 -10 -5.00 52.59 -1 -4 -10 76.39 37.10 1 4 -10 25.10 42.30 -4 1 -10 -9.20 19.20 -1 -4 -10 86.49 102.69 1 4 -10 38.00 41.50 -4 1 10 48.50 26.40 -1 -4 10 41.30 64.79 1 4 10 43.70 45.40 -4 1 10 24.40 50.29 -4 1 10 -27.10 37.30 1 4 10 0.70 50.59 2 4 -10 678.43 120.59 -2 -4 -10 560.44 196.18 4 -2 -10 682.43 125.69 4 -2 -10 999.80 141.49 4 -2 -10 852.01 90.89 -2 -4 10 853.01 228.98 2 4 10 851.91 145.59 -4 2 10 987.50 138.39 -2 -4 10 758.92 158.48 2 4 10 1077.79 108.59 -4 2 10 916.61 165.18 -4 2 10 788.62 91.69 0 0 -11 1317.77 102.59 0 0 11 1077.29 100.59 0 0 11 1187.78 160.88 0 1 -11 75.59 28.90 1 0 -11 119.79 27.80 0 1 -11 136.49 16.10 1 0 -11 67.49 32.80 0 -1 -11 148.39 34.50 1 0 -11 88.49 71.59 0 1 -11 139.39 74.49 -1 0 -11 124.09 27.80 0 1 -11 105.19 15.90 0 -1 -11 191.28 102.69 -1 0 11 94.79 27.00 0 -1 11 190.58 113.79 1 0 11 51.19 70.49 -1 0 11 84.39 78.89 0 1 11 151.98 37.40 1 1 -11 415.26 43.90 -1 1 -11 390.66 127.49 -1 -1 -11 480.85 60.19 -1 -1 -11 454.65 140.69 1 -1 -11 521.65 61.29 1 -1 -11 340.77 112.79 1 1 -11 502.45 50.99 -1 -1 11 373.96 129.69 1 -1 11 271.27 93.19 -1 1 11 437.86 147.49 1 1 11 375.46 56.99 -1 -1 11 379.76 101.89 -1 1 11 496.35 58.59 1 1 11 346.37 103.39 -2 -1 -11 75.59 90.49 -2 -1 -11 105.29 33.00 2 1 -11 75.29 57.29 -1 2 -11 137.39 94.29 2 1 -11 90.49 22.90 2 1 -11 77.99 52.19 1 -2 -11 132.69 36.00 1 -2 -11 59.69 68.89 -1 2 11 109.59 36.50 -1 2 11 129.69 66.69 1 -2 11 -34.80 59.69 2 1 11 132.19 38.30 2 1 11 72.29 72.69 -2 -1 11 45.70 62.09 -2 -1 11 91.09 52.99 0 2 -11 641.04 137.39 2 0 -11 807.32 112.99 -2 0 -11 654.13 170.28 2 0 -11 619.04 127.49 -2 0 -11 854.51 76.89 2 0 -11 942.41 80.59 0 -2 -11 841.72 167.28 -2 0 11 700.53 156.18 0 2 11 724.93 126.69 -2 0 11 651.43 137.49 0 2 11 770.72 82.69 0 -2 11 693.93 133.29 -2 0 11 821.32 80.59 -1 -2 -11 99.69 37.50 -1 -2 -11 54.59 67.89 1 2 -11 116.09 48.00 2 -1 -11 70.29 54.69 1 2 -11 84.09 72.99 -2 1 11 116.79 37.50 -1 -2 11 91.69 64.29 1 2 11 94.79 33.60 -1 -2 11 186.18 91.49 2 -1 11 50.19 59.19 -2 1 11 107.99 76.39 1 2 11 89.09 59.19 -2 -2 -11 464.75 165.08 2 -2 -11 709.93 86.09 2 -2 -11 518.65 123.79 2 2 11 627.44 78.19 -2 -2 11 443.46 145.49 -2 2 11 685.73 79.19 -2 2 11 742.23 157.98 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 243 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z' 'x+1/2, -y, -z' 'y+1/2, x+1/2, -z' '-y, -x, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z' '-x-1/2, y, z' '-y-1/2, -x-1/2, z' 'y, x, 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 U1 U 0.2500 0.2500 0.40295(6) 0.0115(2) Uani 1 8 d S T P . . P1 P 0.2500 0.7500 0.5000 0.0145(8) Uani 1 8 d S T P . . O3 O 0.2500 0.2500 0.2027(16) 0.024(3) Uani 1 8 d S T P . . O2 O 0.2500 0.2500 0.6045(14) 0.028(4) Uani 1 8 d S T P . . O1 O 0.2500 0.5753(11) 0.3960(7) 0.036(2) Uani 1 2 d S T P . . O1W O 0.4802(15) 0.6683(12) 0.1275(8) 0.071(2) Uiso 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 U1 0.0092(3) 0.0092(3) 0.0162(4) 0.000 0.000 0.000 P1 0.0098(11) 0.0098(11) 0.024(2) 0.000 0.000 0.000 O3 0.021(4) 0.021(4) 0.030(7) 0.000 0.000 0.000 O2 0.035(6) 0.035(6) 0.016(7) 0.000 0.000 0.000 O1 0.076(7) 0.012(4) 0.020(3) -0.002(2) 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 O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' U U -9.6767 9.6646 '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 O2 U1 O3 180.0 . . ? O2 U1 O1 91.55(15) . . ? O3 U1 O1 88.45(15) . . ? O2 U1 O1 91.55(15) . 4 ? O3 U1 O1 88.45(15) . 4 ? O1 U1 O1 89.958(9) . 4 ? O2 U1 O1 91.55(15) . 2 ? O3 U1 O1 88.45(15) . 2 ? O1 U1 O1 176.9(3) . 2 ? O1 U1 O1 89.958(8) 4 2 ? O2 U1 O1 91.55(15) . 3 ? O3 U1 O1 88.45(15) . 3 ? O1 U1 O1 89.958(8) . 3 ? O1 U1 O1 176.9(3) 4 3 ? O1 U1 O1 89.958(9) 2 3 ? O1 P1 O1 111.4(3) . 12_666 ? O1 P1 O1 105.7(5) . 2_565 ? O1 P1 O1 111.4(3) 12_666 2_565 ? O1 P1 O1 111.4(3) . 11_566 ? O1 P1 O1 105.7(5) 12_666 11_566 ? O1 P1 O1 111.4(3) 2_565 11_566 ? P1 O1 U1 141.3(4) . . ? 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 U1 O2 1.795(12) . ? U1 O3 1.784(15) . ? U1 O1 2.276(8) . ? U1 O1 2.276(8) 4 ? U1 O1 2.276(8) 2 ? U1 O1 2.276(8) 3 ? P1 O1 1.533(7) . ? P1 O1 1.533(7) 12_666 ? P1 O1 1.533(7) 2_565 ? P1 O1 1.533(7) 11_566 ? O1W O1W 1.142(17) 13_575 ?