#------------------------------------------------------------------------------ #$Date: 2020-05-12 03:57:39 +0300 (Tue, 12 May 2020) $ #$Revision: 251959 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126506.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_7126506 loop_ _publ_author_name 'Li, Zi-Jian' 'Ju, Yu' 'Yu, Bowen' 'Wu, Xiaoling' 'Lu, Huangjie' 'Li, Yongxin' 'Zhou, Jing' 'Guo, Xiaofeng' 'Zhang, Zhi-Hui' 'Lin, Jian' 'Wang, Jian-Qiang' 'Wang, Shuao' _publ_section_title ; Modulated Synthesis and Isoreticular Expansion of Th-MOFs with Record High Pore Volume and Surface Area for Iodine Adsorption ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D0CC02841J _journal_year 2020 _chemical_formula_moiety '4(C36 H24 O19 Th3)' _chemical_formula_sum 'C144 H96 O76 Th12' _chemical_formula_weight 5826.68 _space_group_crystal_system cubic _space_group_IT_number 225 _space_group_name_Hall '-F 4 2 3' _space_group_name_H-M_alt 'F m -3 m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-01-28 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-10 deposited with the CCDC. 2020-05-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 28.2063(13) _cell_length_b 28.2063(13) _cell_length_c 28.2063(13) _cell_measurement_reflns_used 5417 _cell_measurement_temperature 120 _cell_measurement_theta_max 20.802 _cell_measurement_theta_min 2.399 _cell_volume 22440.8(18) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 120 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker D8-Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1221 _diffrn_reflns_av_unetI/netI 0.0446 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 10639 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 20.767 _diffrn_reflns_theta_max 20.767 _diffrn_reflns_theta_min 2.395 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.994 _exptl_absorpt_correction_T_max 0.7230 _exptl_absorpt_correction_T_min 0.6242 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1185 before and 0.1129 after correction. The Ratio of minimum to maximum transmission is 0.8633. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 0.862 _exptl_crystal_description octahedral _exptl_crystal_F_000 5296 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _refine_diff_density_max 3.730 _refine_diff_density_min -2.015 _refine_diff_density_rms 0.238 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.140 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 142 _refine_ls_number_reflns 647 _refine_ls_number_restraints 294 _refine_ls_restrained_S_all 0.937 _refine_ls_R_factor_all 0.0826 _refine_ls_R_factor_gt 0.0765 _refine_ls_shift/su_max 0.051 _refine_ls_shift/su_mean 0.004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1461P)^2^+3016.3293P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2128 _refine_ls_wR_factor_ref 0.2203 _reflns_Friedel_coverage 0.000 _reflns_number_gt 587 _reflns_number_total 647 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc02841j2.cif _cod_data_source_block Th-SINAP-12_sq _cod_original_cell_volume 22441(3) _cod_database_code 7126506 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.605 _shelx_estimated_absorpt_t_min 0.605 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C2-C3 = C10-C11 1.33 with sigma of 0.02 C3-C5 \\sim C3-C9 \\sim C10-C6 \\sim C10-C8 with sigma of 0.02 C2-O1 \\sim C2-O2 \\sim C11-O3 \\sim C11-O4 with sigma of 0.02 C1-O1 \\sim C1-O2 \\sim C12-O3 \\sim C12-O4 with sigma of 0.02 C2-C9 \\sim C4-C7 \\sim C8-C11 with sigma of 0.02 C1-C2 \\sim C11-C12 with sigma of 0.02 3. Restrained planarity C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, O1, O2, O3, O4, Th1, Th1_$1, Th1_$2, Th1_$3 with sigma of 0.01 4. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 All non-hydrogen atoms restrained to be isotropic: with sigma of 0.02 and sigma for terminal atoms of 0.04 6. Others Fixed Sof: C1(0.125) C2(0.125) H2(0.125) C3(0.125) H3(0.125) C4(0.125) C5(0.125) H5(0.125) C6(0.125) H6(0.125) C7(0.125) C8(0.125) H8(0.125) C9(0.125) H9(0.125) C10(0.125) H10(0.125) C11(0.125) H11(0.125) C12(0.125) O1(0.125) O2(0.125) O3(0.125) O4(0.125) 7.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11) 7.b Fitted hexagon refined as free rotating group: C4(C5,C6,C7,C8,C9) ; _shelx_res_file ; das_sq.res created by SHELXL-2014/7 TITL 5043 in Fm-3m CELL 0.71073 28.2063 28.2063 28.2063 90 90 90 ZERR 2 0.0013 0.0013 0.0013 0 0 0 LATT 4 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM +Y,-X,+Z SYMM -Y,+X,+Z SYMM +X,+Z,-Y SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +X,-Z,+Y SYMM +Z,+Y,-X SYMM +Z,-Y,+X SYMM -Z,+Y,+X SYMM -Z,-Y,-X SFAC C H O Th UNIT 288 192 152 24 EQIV $1 +X,1-Z,+Y EQIV $2 +X,0.5+Y,0.5-Z EQIV $3 +X,0.5+Z,0.5-Y DFIX 1.33 C2 C3 C10 C11 SADI C3 C5 C3 C9 C10 C6 C10 C8 SADI C2 O1 C2 O2 C11 O3 C11 O4 SADI C1 O1 C1 O2 C12 O3 C12 O4 SADI C2 C9 C4 C7 C8 C11 SADI C1 C2 C11 C12 FLAT 0.01 C1 > O4 Th1 Th1_$1 Th1_$2 Th1_$3 DELU SIMU 0.01 0.02 2 ISOR 0.02 0.04 L.S. 1 0 29 PLAN 20 SIZE 0.14 0.14 0.14 TEMP -153.15 BOND $H ABIN fmap 2 acta REM REM REM WGHT 0.146100 3016.329346 FVAR 0.04026 TH1 4 0.500000 0.500000 0.401131 10.12500 0.02153 0.02153 = 0.01426 0.00000 0.00000 0.00000 PART -1 C1 1 0.500000 0.622656 0.377782 10.12500 0.06153 0.03691 = 0.06006 0.01403 0.00014 -0.00022 C2 1 0.500000 0.661966 0.338715 10.12500 0.07000 0.04293 = 0.06051 0.01417 0.00008 -0.00013 AFIX 43 H2 2 0.500000 0.694309 0.348110 10.12500 -1.20000 AFIX 0 C3 1 0.500000 0.651543 0.292775 10.12500 0.08212 0.05666 = 0.06318 0.00951 0.00005 -0.00008 AFIX 43 H3 2 0.500000 0.619171 0.283477 10.12500 -1.20000 AFIX 66 C4 1 0.500000 0.686854 0.257258 10.12500 0.09275 0.06391 = 0.06543 0.01211 0.00002 -0.00004 C5 1 0.500000 0.674060 0.209668 10.12500 0.09636 0.06669 = 0.06689 0.01155 0.00001 -0.00002 AFIX 43 H5 2 0.500000 0.641520 0.200978 10.12500 -1.20000 AFIX 65 C6 1 0.500000 0.708877 0.174794 10.12500 0.09645 0.06645 = 0.06677 0.01092 0.00001 -0.00002 AFIX 43 H6 2 0.500000 0.700133 0.142268 10.12500 -1.20000 AFIX 65 C7 1 0.500000 0.756489 0.187509 10.12500 0.09297 0.06504 = 0.06536 0.00931 0.00001 -0.00001 C8 1 0.500000 0.769283 0.235098 10.12500 0.09844 0.06551 = 0.06601 0.01136 0.00001 -0.00001 AFIX 43 H8 2 0.500000 0.801823 0.243788 10.12500 -1.20000 AFIX 65 C9 1 0.500000 0.734466 0.269974 10.12500 0.09836 0.06427 = 0.06737 0.01210 0.00001 -0.00002 AFIX 43 H9 2 0.500000 0.743210 0.302499 10.12500 -1.20000 AFIX 0 C10 1 0.500000 0.791946 0.152127 10.12500 0.08257 0.06058 = 0.05837 0.00345 0.00000 -0.00001 AFIX 43 H10 2 0.500000 0.782596 0.119771 10.12500 -1.20000 AFIX 0 C11 1 0.500000 0.837904 0.162485 10.12500 0.07086 0.05734 = 0.04911 0.00208 0.00000 0.00000 AFIX 43 H11 2 0.500000 0.847304 0.194827 10.12500 -1.20000 AFIX 0 C12 1 0.500000 0.877032 0.123203 10.12500 0.06244 0.05222 = 0.04308 -0.00373 0.00000 0.00000 O1 3 0.500000 0.579839 0.365314 10.12500 0.05855 0.03750 = 0.05782 0.01808 0.00024 -0.00037 O2 3 0.500000 0.634852 0.420674 10.12500 0.05556 0.03519 = 0.05799 0.01633 0.00011 -0.00018 O3 3 0.500000 0.919903 0.135536 10.12500 0.05445 0.05015 = 0.03500 -0.00518 0.00000 0.00000 O4 3 0.500000 0.864554 0.080375 10.12500 0.05409 0.04329 = 0.04160 -0.00514 0.00000 0.00000 PART 0 O5 3 0.500000 0.500000 0.305081 10.12500 0.10613 0.10613 = 0.01692 0.00000 0.00000 0.00000 O6 3 0.547498 0.452502 0.452502 10.16667 0.05079 0.05079 = 0.05079 0.02864 -0.02864 -0.02864 HKLF 4 REM 5043 in Fm-3m REM R1 = 0.0765 for 587 Fo > 4sig(Fo) and 0.0826 for all 647 data REM 142 parameters refined using 294 restraints END WGHT 0.1461 3015.0952 REM Highest difference peak 3.730, deepest hole -2.015, 1-sigma level 0.238 Q1 1 0.5000 0.5968 0.0968 10.25000 0.05 3.73 Q2 1 0.5966 0.5966 0.1941 10.50000 0.05 2.02 Q3 1 0.5000 0.7691 0.0994 10.50000 0.05 0.86 Q4 1 0.5000 0.6528 0.3472 10.25000 0.05 0.82 Q5 1 0.5000 0.6395 0.4658 10.50000 0.05 0.80 Q6 1 0.4653 0.7704 0.2385 11.00000 0.05 0.77 Q7 1 0.5000 0.8546 0.0862 10.50000 0.05 0.69 Q8 1 0.5000 0.6008 0.2211 10.50000 0.05 0.64 Q9 1 0.5000 0.4387 0.4637 10.50000 0.05 0.63 Q10 1 0.5000 0.6012 0.2312 10.50000 0.05 0.62 Q11 1 0.5000 0.5408 0.4254 10.50000 0.05 0.58 Q12 1 0.5473 0.4301 0.4301 10.50000 0.05 0.53 Q13 1 0.5349 0.4651 0.3893 10.50000 0.05 0.53 Q14 1 0.5000 0.5979 0.0298 10.50000 0.05 0.53 Q15 1 0.5000 0.6136 0.4553 10.50000 0.05 0.52 Q16 1 0.5419 0.6810 0.2158 11.00000 0.05 0.51 Q17 1 0.5000 0.5972 0.1632 10.50000 0.05 0.50 Q18 1 0.5000 0.6271 0.3909 10.50000 0.05 0.49 Q19 1 0.4656 0.8480 0.1954 11.00000 0.05 0.48 Q20 1 0.5323 0.4677 0.4677 10.16667 0.05 0.47 ; _shelx_res_checksum 52679 _shelx_hkl_file ; -2 -2 -2 816.32 65.59 -2 2 -2 708.43 64.39 -1 1 3 1012.60 85.29 1 -1 3 1338.37 97.09 -1 -1 -3 1108.99 90.69 -3 1 1 1152.08 89.09 -3 -1 -1 1204.28 93.99 3 -1 1 1208.88 92.89 3 1 -1 1178.28 93.59 -3 -1 1 953.90 91.29 -3 1 -1 1281.47 95.39 1 -1 -3 1036.70 85.19 -1 1 -3 1269.27 93.99 1 1 3 1396.66 95.99 3 -1 -1 1177.98 87.99 3 1 1 1249.77 94.59 -3 -1 -3 29.20 10.50 -1 -3 -3 31.20 9.90 -1 3 3 36.60 7.50 3 -1 3 58.59 18.10 3 -3 1 50.09 14.10 -3 3 1 42.60 9.60 -3 -3 -1 22.60 10.30 3 3 1 46.30 17.70 -3 1 -3 22.20 9.30 -3 3 -1 59.29 15.70 1 3 3 34.90 9.80 3 1 3 30.30 11.00 -3 -3 -3 262.47 32.60 3 -3 3 239.68 31.50 -3 3 -3 187.68 29.10 3 3 3 243.48 31.30 4 0 0 655.63 59.49 -4 0 0 686.33 60.19 0 0 -4 710.13 58.39 -2 0 -4 20.40 8.80 -4 -2 0 32.90 13.90 -4 2 0 15.90 6.70 4 2 0 31.80 11.60 4 -2 0 23.50 8.10 2 0 4 30.30 9.60 -4 0 -2 36.70 15.30 -4 0 2 32.30 9.20 0 2 4 28.90 8.50 4 0 -2 29.50 8.80 4 0 2 28.00 12.40 0 -2 -4 31.90 9.50 2 -2 4 39.00 15.40 -4 2 2 40.80 9.00 -4 -2 -2 43.80 13.50 4 -2 2 33.70 12.20 -2 -4 -2 51.89 16.00 -2 -2 -4 26.60 11.20 2 2 4 45.20 13.20 4 -2 -2 50.19 8.20 4 2 2 50.09 15.90 2 4 2 58.49 16.70 -2 2 -4 34.20 11.80 -4 2 -2 26.30 10.40 -4 0 -4 219.98 34.70 4 0 4 155.18 26.00 4 4 0 151.58 34.80 -4 4 0 182.78 23.80 0 -4 -4 159.88 20.90 0 4 4 140.29 20.40 -2 -4 -4 1297.37 108.89 -4 4 2 1145.99 98.49 -2 4 4 1310.37 96.59 -4 -2 -4 1374.06 118.29 -4 -4 -2 1507.25 119.99 2 4 4 1410.96 110.19 4 2 4 1137.69 110.09 4 4 2 1309.67 113.19 -4 4 -2 1403.86 111.99 4 -4 4 338.07 43.50 -4 -4 -4 280.87 40.40 -4 4 -4 377.36 49.40 4 4 4 293.17 42.40 5 1 -1 500.25 47.80 -1 1 5 441.96 41.10 1 -1 5 494.45 49.50 5 -1 1 498.95 47.90 -5 -1 -1 446.66 48.30 -5 1 1 426.26 43.40 -1 -1 -5 462.55 45.70 -5 1 -1 457.05 47.60 -1 1 -5 443.46 47.00 1 1 5 452.95 45.00 5 -1 -1 425.76 43.10 5 1 1 459.55 48.70 1 -1 -5 460.95 41.60 -5 -1 1 434.36 45.90 5 -3 1 245.58 33.90 5 3 -1 284.57 37.60 -5 -3 -1 370.16 41.80 -3 -1 -5 320.37 39.20 3 -1 5 273.57 38.00 -5 3 -1 278.27 35.60 5 -3 -1 346.27 33.40 1 5 3 239.78 33.00 -3 1 -5 314.67 38.80 5 3 1 443.66 55.59 3 1 5 317.77 38.80 5 -1 3 254.87 37.60 -5 -1 -3 297.37 38.40 5 1 -3 267.57 32.50 -1 -3 -5 305.07 33.80 -1 3 5 236.28 26.90 -5 1 3 315.57 30.40 1 3 5 341.77 35.10 5 1 3 394.36 43.30 5 -1 -3 304.87 29.90 1 -3 -5 273.47 27.90 3 5 1 255.27 36.40 -5 1 -3 255.57 36.00 -5 -3 -3 874.81 81.39 -5 3 3 919.31 65.99 -3 -5 -3 766.92 77.19 -3 -3 -5 821.32 77.59 3 -3 5 782.82 81.89 5 -3 3 704.23 76.29 5 3 3 859.71 81.59 3 5 3 770.22 77.09 -3 3 -5 774.12 78.89 3 3 5 929.81 80.59 5 -3 -3 927.21 65.49 -5 3 -3 707.33 76.19 -5 -1 -5 197.28 33.00 -5 5 1 171.48 23.40 -1 -5 -5 175.78 25.50 5 -1 5 163.98 29.00 -1 5 5 153.58 21.00 -5 1 -5 218.38 33.40 -5 5 -1 163.48 26.60 5 1 5 150.28 28.10 5 5 1 99.79 24.70 1 5 5 157.78 24.70 -5 -5 -3 2384.16 185.68 -5 5 3 2301.07 163.58 -5 -3 -5 2157.58 180.58 -3 -5 -5 2061.39 176.18 -5 5 -3 2151.08 178.98 -5 3 -5 2183.78 181.38 -3 5 -5 1963.50 178.48 3 5 5 2367.06 182.68 5 5 3 2396.56 187.88 -5 -5 -5 5492.75 409.96 -5 5 -5 5472.15 410.66 5 5 5 5461.95 409.96 0 0 6 645.84 60.89 6 0 0 665.53 63.79 0 0 -6 659.43 61.39 -6 2 0 22.50 10.40 6 2 0 22.70 12.90 2 0 6 20.80 10.80 -6 -2 0 29.70 12.60 -2 0 -6 26.00 12.40 6 -2 0 24.70 11.30 6 -4 0 621.54 58.69 6 4 0 546.05 63.09 -6 -4 0 580.14 64.49 0 6 4 598.04 56.69 4 0 6 572.04 63.19 -4 0 -6 591.54 63.99 -6 0 -2 22.10 10.30 6 0 -2 17.60 8.90 0 -2 -6 28.10 12.40 -6 0 2 18.80 9.50 0 2 6 33.50 11.40 6 0 2 11.80 10.30 -6 -2 -2 29.70 15.80 6 -2 2 47.20 16.70 2 -2 6 46.90 18.10 6 2 -2 80.69 21.70 -6 2 2 53.69 13.70 -2 -2 -6 48.30 15.10 2 -2 -6 60.49 12.30 6 -2 -2 56.29 14.00 -2 2 -6 33.70 16.10 2 2 6 40.90 14.30 -6 2 -2 58.99 19.30 6 2 2 48.70 17.60 4 -2 6 1199.58 110.99 -6 4 2 1116.49 97.09 -6 -4 -2 1114.29 109.69 6 -4 2 1305.57 109.59 -2 -6 -4 1322.47 108.59 6 4 -2 1232.08 111.19 -4 -2 -6 1190.08 108.99 -6 4 -2 1294.87 109.29 6 4 2 1133.59 110.49 4 2 6 1315.67 115.19 6 -4 -2 1145.09 97.09 -4 2 -6 1324.77 112.99 2 6 4 1303.47 107.99 6 0 -4 605.04 56.49 -6 0 -4 589.54 65.99 0 -4 -6 622.34 56.79 0 4 6 621.14 56.89 6 0 4 627.84 66.49 -6 -2 -4 1127.39 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23 6.15 0.00 7 21 23 29.39 0.00 9 21 23 -23.20 0.00 11 21 23 5.23 0.00 13 21 23 9.83 0.00 15 21 23 12.21 0.00 17 21 23 -2.55 0.00 19 21 23 1.92 0.00 1 23 23 14.42 0.00 3 23 23 15.39 0.00 5 23 23 16.56 0.00 7 23 23 31.29 0.00 9 23 23 33.65 0.00 11 23 23 14.44 0.00 13 23 23 14.54 0.00 15 23 23 16.24 0.00 17 23 23 7.44 0.00 10 12 24 10.83 0.00 12 12 24 -11.96 0.00 6 14 24 57.06 0.00 8 14 24 -26.49 0.00 10 14 24 -27.43 0.00 12 14 24 15.30 0.00 14 14 24 12.09 0.00 0 16 24 -12.54 0.00 2 16 24 13.87 0.00 4 16 24 39.86 0.00 6 16 24 28.16 0.00 8 16 24 -13.78 0.00 10 16 24 21.73 0.00 12 16 24 0.53 0.00 14 16 24 3.49 0.00 16 16 24 19.28 0.00 0 18 24 39.20 0.00 2 18 24 13.27 0.00 4 18 24 1.39 0.00 6 18 24 -8.26 0.00 8 18 24 -7.68 0.00 10 18 24 -9.44 0.00 12 18 24 -15.95 0.00 14 18 24 -3.03 0.00 16 18 24 -19.26 0.00 18 18 24 2.50 0.00 0 20 24 34.10 0.00 2 20 24 18.40 0.00 4 20 24 -18.86 0.00 6 20 24 -27.33 0.00 8 20 24 21.49 0.00 10 20 24 1.37 0.00 12 20 24 2.38 0.00 14 20 24 -13.10 0.00 16 20 24 -27.07 0.00 18 20 24 -18.06 0.00 0 22 24 -19.07 0.00 2 22 24 -9.70 0.00 4 22 24 13.01 0.00 6 22 24 27.04 0.00 8 22 24 16.54 0.00 10 22 24 -7.33 0.00 12 22 24 1.35 0.00 14 22 24 1.75 0.00 16 22 24 2.56 0.00 0 24 24 60.06 0.00 2 24 24 28.95 0.00 4 24 24 22.02 0.00 6 24 24 18.90 0.00 8 24 24 8.10 0.00 10 24 24 19.71 0.00 12 24 24 19.85 0.00 14 24 24 24.61 0.00 7 11 25 -23.29 0.00 9 11 25 -2.76 0.00 11 11 25 -16.21 0.00 1 13 25 -10.46 0.00 3 13 25 33.22 0.00 5 13 25 -27.93 0.00 7 13 25 -12.03 0.00 9 13 25 -10.49 0.00 11 13 25 -6.60 0.00 13 13 25 3.35 0.00 1 15 25 -54.81 0.00 3 15 25 34.35 0.00 5 15 25 168.69 0.00 7 15 25 35.45 0.00 9 15 25 -11.04 0.00 11 15 25 -22.62 0.00 13 15 25 -4.73 0.00 15 15 25 44.73 0.00 1 17 25 -9.49 0.00 3 17 25 7.77 0.00 5 17 25 59.23 0.00 7 17 25 6.25 0.00 9 17 25 -22.58 0.00 11 17 25 -41.58 0.00 13 17 25 7.93 0.00 15 17 25 50.08 0.00 17 17 25 21.29 0.00 1 19 25 -7.68 0.00 3 19 25 18.59 0.00 5 19 25 -20.29 0.00 7 19 25 -10.79 0.00 9 19 25 -13.05 0.00 11 19 25 11.75 0.00 13 19 25 1.26 0.00 15 19 25 -7.14 0.00 17 19 25 -24.23 0.00 19 19 25 -12.98 0.00 1 21 25 -10.05 0.00 3 21 25 -14.95 0.00 5 21 25 -37.32 0.00 7 21 25 -11.30 0.00 9 21 25 -6.12 0.00 11 21 25 -5.89 0.00 13 21 25 -10.08 0.00 15 21 25 -38.21 0.00 17 21 25 4.99 0.00 1 23 25 23.36 0.00 3 23 25 -2.89 0.00 5 23 25 -7.63 0.00 7 23 25 15.41 0.00 9 23 25 9.09 0.00 11 23 25 -4.20 0.00 13 23 25 8.94 0.00 1 25 25 -4.70 0.00 3 25 25 17.86 0.00 5 25 25 54.14 0.00 7 25 25 16.03 0.00 9 25 25 -17.31 0.00 8 8 26 45.90 0.00 6 10 26 -30.84 0.00 8 10 26 -0.74 0.00 10 10 26 -20.60 0.00 0 12 26 -54.98 0.00 2 12 26 34.42 0.00 4 12 26 -21.49 0.00 6 12 26 -69.16 0.00 8 12 26 18.15 0.00 10 12 26 -6.28 0.00 12 12 26 9.47 0.00 0 14 26 -27.21 0.00 2 14 26 -25.74 0.00 4 14 26 74.00 0.00 6 14 26 85.80 0.00 8 14 26 -30.98 0.00 10 14 26 -12.64 0.00 12 14 26 -13.15 0.00 14 14 26 14.67 0.00 0 16 26 -21.43 0.00 2 16 26 -40.98 0.00 4 16 26 106.28 0.00 6 16 26 71.08 0.00 8 16 26 -3.23 0.00 10 16 26 -6.40 0.00 12 16 26 -51.54 0.00 14 16 26 32.32 0.00 16 16 26 58.68 0.00 0 18 26 3.22 0.00 2 18 26 -21.94 0.00 4 18 26 -12.42 0.00 6 18 26 0.12 0.00 8 18 26 1.40 0.00 10 18 26 -3.93 0.00 12 18 26 -21.64 0.00 14 18 26 7.91 0.00 16 18 26 29.60 0.00 18 18 26 3.22 0.00 0 20 26 -32.61 0.00 2 20 26 -1.68 0.00 4 20 26 -4.78 0.00 6 20 26 -14.05 0.00 8 20 26 -23.61 0.00 10 20 26 -29.83 0.00 12 20 26 12.49 0.00 14 20 26 -14.72 0.00 16 20 26 -8.41 0.00 0 22 26 -31.01 0.00 2 22 26 -5.84 0.00 4 22 26 -23.62 0.00 6 22 26 -26.88 0.00 8 22 26 -10.85 0.00 10 22 26 -39.37 0.00 12 22 26 -0.77 0.00 14 22 26 -9.07 0.00 0 24 26 -2.07 0.00 2 24 26 9.55 0.00 4 24 26 9.92 0.00 6 24 26 10.95 0.00 8 24 26 10.89 0.00 10 24 26 -17.46 0.00 0 26 26 7.07 0.00 2 26 26 -35.05 0.00 5 7 27 64.86 0.00 7 7 27 13.00 0.00 1 9 27 -39.24 0.00 3 9 27 -14.67 0.00 5 9 27 -67.86 0.00 7 9 27 20.99 0.00 9 9 27 23.15 0.00 1 11 27 -45.62 0.00 3 11 27 28.69 0.00 5 11 27 -44.46 0.00 7 11 27 18.12 0.00 9 11 27 -25.73 0.00 11 11 27 -30.15 0.00 1 13 27 -14.72 0.00 3 13 27 11.13 0.00 5 13 27 -28.51 0.00 7 13 27 -9.90 0.00 9 13 27 -4.47 0.00 11 13 27 9.45 0.00 13 13 27 5.98 0.00 1 15 27 -1.69 0.00 3 15 27 8.19 0.00 5 15 27 97.06 0.00 7 15 27 35.73 0.00 9 15 27 -20.43 0.00 11 15 27 -21.67 0.00 13 15 27 -10.81 0.00 15 15 27 9.24 0.00 1 17 27 -15.23 0.00 3 17 27 -26.67 0.00 5 17 27 42.15 0.00 7 17 27 -1.25 0.00 9 17 27 -1.01 0.00 11 17 27 -3.23 0.00 13 17 27 -13.96 0.00 15 17 27 30.51 0.00 17 17 27 32.28 0.00 1 19 27 -4.16 0.00 3 19 27 8.74 0.00 5 19 27 0.03 0.00 7 19 27 -15.71 0.00 9 19 27 22.97 0.00 11 19 27 -11.13 0.00 13 19 27 6.25 0.00 15 19 27 -2.68 0.00 1 21 27 -23.84 0.00 3 21 27 -4.34 0.00 5 21 27 -11.81 0.00 7 21 27 -15.84 0.00 9 21 27 -11.53 0.00 11 21 27 -26.89 0.00 13 21 27 -16.26 0.00 1 23 27 -7.87 0.00 3 23 27 -4.95 0.00 5 23 27 -12.64 0.00 7 23 27 4.08 0.00 9 23 27 -24.50 0.00 1 25 27 -0.97 0.00 0 4 28 9.36 0.00 2 4 28 -6.62 0.00 4 4 28 59.37 0.00 0 6 28 48.86 0.00 2 6 28 35.34 0.00 4 6 28 52.79 0.00 6 6 28 41.94 0.00 0 8 28 -4.63 0.00 2 8 28 29.74 0.00 4 8 28 -5.52 0.00 6 8 28 9.23 0.00 8 8 28 -20.23 0.00 0 10 28 -52.74 0.00 2 10 28 -18.96 0.00 4 10 28 -7.27 0.00 6 10 28 3.89 0.00 8 10 28 12.53 0.00 10 10 28 -40.84 0.00 0 12 28 -11.90 0.00 2 12 28 9.85 0.00 4 12 28 -23.38 0.00 6 12 28 -12.24 0.00 8 12 28 -7.10 0.00 10 12 28 -21.72 0.00 12 12 28 -1.90 0.00 0 14 28 9.54 0.00 2 14 28 -2.09 0.00 4 14 28 7.61 0.00 6 14 28 9.55 0.00 8 14 28 -2.48 0.00 10 14 28 2.70 0.00 12 14 28 -20.89 0.00 14 14 28 1.84 0.00 0 16 28 25.49 0.00 2 16 28 -13.44 0.00 4 16 28 22.80 0.00 6 16 28 32.83 0.00 8 16 28 -7.61 0.00 10 16 28 7.69 0.00 12 16 28 -1.32 0.00 14 16 28 -8.72 0.00 16 16 28 10.04 0.00 0 18 28 9.21 0.00 2 18 28 -14.36 0.00 4 18 28 16.02 0.00 6 18 28 0.68 0.00 8 18 28 -0.04 0.00 10 18 28 20.19 0.00 12 18 28 11.55 0.00 14 18 28 10.00 0.00 0 20 28 -6.38 0.00 2 20 28 16.20 0.00 4 20 28 0.57 0.00 6 20 28 -2.37 0.00 8 20 28 29.27 0.00 10 20 28 -2.96 0.00 12 20 28 -2.85 0.00 0 22 28 -21.96 0.00 2 22 28 -5.72 0.00 4 22 28 -7.01 0.00 6 22 28 -19.64 0.00 8 22 28 8.85 0.00 1 1 29 4.80 0.00 1 3 29 8.48 0.00 3 3 29 8.68 0.00 1 5 29 5.28 0.00 3 5 29 -9.58 0.00 5 5 29 23.62 0.00 1 7 29 -6.47 0.00 3 7 29 30.03 0.00 5 7 29 33.72 0.00 7 7 29 1.01 0.00 1 9 29 2.60 0.00 3 9 29 -15.72 0.00 5 9 29 -9.74 0.00 7 9 29 -3.02 0.00 9 9 29 5.05 0.00 1 11 29 18.04 0.00 3 11 29 17.37 0.00 5 11 29 -28.29 0.00 7 11 29 -3.75 0.00 9 11 29 -0.21 0.00 11 11 29 -12.84 0.00 1 13 29 -19.48 0.00 3 13 29 -4.92 0.00 5 13 29 -2.74 0.00 7 13 29 6.21 0.00 9 13 29 -9.40 0.00 11 13 29 -12.96 0.00 13 13 29 10.66 0.00 1 15 29 7.51 0.00 3 15 29 17.40 0.00 5 15 29 14.91 0.00 7 15 29 15.11 0.00 9 15 29 -13.08 0.00 11 15 29 -6.77 0.00 13 15 29 -11.34 0.00 15 15 29 -10.96 0.00 1 17 29 6.36 0.00 3 17 29 -6.11 0.00 5 17 29 2.71 0.00 7 17 29 -23.98 0.00 9 17 29 28.54 0.00 11 17 29 14.01 0.00 13 17 29 10.17 0.00 15 17 29 -0.61 0.00 1 19 29 23.76 0.00 3 19 29 -7.53 0.00 5 19 29 10.65 0.00 7 19 29 18.84 0.00 9 19 29 8.49 0.00 11 19 29 12.98 0.00 1 21 29 3.09 0.00 3 21 29 -1.51 0.00 5 21 29 -1.04 0.00 7 21 29 -2.73 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 201118) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.002 -0.004 -0.002 15316 4883 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 1 1 1.250 0 0 2 1.444 0 2 2 2.042 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 5043 in Fm-3m CELL 28.2063 28.2063 28.2063 90.00 90.00 90.00 SPGR Fm-3m # Solvent Accessible Volume = 15258 # Electrons Found in S.A.V. = 4788 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 1.000 0.096 0.096 ! 23.33 eA-3 C102 0.405 0.094 0.306 ! 13.23 eA-3 C103 0.614 0.114 0.114 ! 2.72 eA-3 Q104 0.298 0.453 0.453 ! 2.21 eA-3 C105 0.738 0.269 0.231 ! 2.10 eA-3 C106 0.540 0.352 0.038 ! 2.01 eA-3 Q107 0.980 0.095 0.225 ! 1.85 eA-3 Q108 0.480 0.486 0.223 ! 1.70 eA-3 C109 0.465 0.500 0.000 ! 1.56 eA-3 C110 0.116 0.116 0.116 ! 1.56 eA-3 C111 0.111 0.114 0.338 ! 1.53 eA-3 C112 0.328 0.367 0.367 ! 1.44 eA-3 C113 0.518 0.487 0.099 ! 1.41 eA-3 C114 0.483 0.403 0.048 ! 1.39 eA-3 C115 0.897 0.421 0.397 ! 1.36 eA-3 C116 0.608 0.257 0.107 ! 1.35 eA-3 C117 0.786 0.278 0.292 ! 1.33 eA-3 C118 0.454 0.415 0.110 ! 1.29 eA-3 Q119 0.360 0.362 0.055 ! 1.27 eA-3 C120 0.703 0.250 0.250 ! 1.26 eA-3 C121 0.587 0.148 0.412 ! 1.24 eA-3 Q122 0.703 0.400 0.047 ! 1.23 eA-3 C123 0.085 0.085 0.085 ! 1.19 eA-3 C124 0.323 0.177 0.177 ! 1.18 eA-3 C125 0.101 0.054 0.168 ! 1.16 eA-3 C126 0.131 0.156 0.156 ! 1.14 eA-3 C127 0.180 0.320 0.132 ! 1.12 eA-3 C128 0.458 0.376 0.118 ! 1.11 eA-3 C129 0.344 0.156 0.156 ! 1.08 eA-3 C130 0.018 0.013 0.080 ! 1.08 eA-3 C131 0.217 0.257 0.219 ! 1.07 eA-3 C132 0.018 0.567 0.366 ! 1.07 eA-3 C133 0.518 0.067 0.366 ! 1.07 eA-3 Q134 0.288 0.290 0.092 ! 1.06 eA-3 C135 0.856 0.102 0.004 ! 1.00 eA-3 Q136 0.266 0.030 0.232 ! 0.98 eA-3 C137 0.478 0.479 0.189 ! 0.97 eA-3 C138 0.266 0.134 0.188 ! 0.97 eA-3 C139 0.568 0.437 0.063 ! 0.96 eA-3 C140 0.750 0.249 0.109 ! 0.94 eA-3 C141 0.235 0.048 0.048 ! 0.94 eA-3 C142 0.952 0.048 0.048 ! 0.93 eA-3 C143 0.735 0.118 0.236 ! 0.93 eA-3 C144 0.098 0.401 0.214 ! 0.92 eA-3 C145 0.192 0.110 0.281 ! 0.92 eA-3 C146 1.000 0.141-0.003 ! 0.92 eA-3 Q147 0.097 0.331 0.260 ! 0.91 eA-3 C148 0.644 0.363 0.137 ! 0.91 eA-3 Q149 0.527 0.027 0.027 ! 0.90 eA-3 C150 0.574 0.215 0.070 ! 0.89 eA-3 C151 0.500 0.500 0.000 ! 0.89 eA-3 C152 0.376 0.375 0.228 ! 0.88 eA-3 C153 0.377 0.218 0.146 ! 0.87 eA-3 Q154 0.181 0.086 0.139 ! 0.84 eA-3 Q155 0.500 0.151 0.151 ! 0.84 eA-3 C156 0.904 0.329 0.329 ! 0.83 eA-3 C157 0.413 0.084 0.197 ! 0.82 eA-3 Q158 0.683 0.409 0.015 ! 0.82 eA-3 Q159 0.569 0.061 0.072 ! 0.81 eA-3 Q160 0.247 0.502 0.039 ! 0.79 eA-3 C161 0.618 0.204 0.114 ! 0.77 eA-3 Q162 0.562 0.402 0.273 ! 0.77 eA-3 C163 0.915 0.132 0.132 ! 0.73 eA-3 Q164 0.224 0.270 0.081 ! 0.72 eA-3 C165 0.281 0.284 0.320 ! 0.70 eA-3 Q166 0.173 0.057 0.163 ! 0.69 eA-3 C167 0.175 0.325 0.325 ! 0.68 eA-3 C168 0.370 0.297 0.171 ! 0.67 eA-3 C169 0.500 0.166 0.461 ! 0.67 eA-3 Q170 0.758 0.500 0.000 ! 0.66 eA-3 C171 0.896 0.123 0.157 ! 0.66 eA-3 Q172 0.285 0.031 0.005 ! 0.65 eA-3 Q173 0.500 0.098 0.228 ! 0.64 eA-3 C174 0.211 0.106 0.142 ! 0.64 eA-3 C175 0.273 0.359 0.234 ! 0.64 eA-3 C176 0.756 0.183 0.317 ! 0.61 eA-3 C177 0.369 0.186 0.377 ! 0.61 eA-3 Q178 0.712 0.172 0.427 ! 0.61 eA-3 C179 0.398 0.179 0.146 ! 0.61 eA-3 Q180 0.150 0.146 0.025 ! 0.61 eA-3 Q181 0.794 0.094 0.248 ! 0.60 eA-3 C182 0.250 0.344 0.257 ! 0.59 eA-3 Q183 0.171 0.429 0.175 ! 0.59 eA-3 Q184 0.531 0.011 0.133 ! 0.59 eA-3 C185 0.940 0.433 0.308 ! 0.59 eA-3 C186 0.710 0.212 0.327 ! 0.58 eA-3 C187 0.170 0.329 0.283 ! 0.56 eA-3 Q188 0.439 0.116 0.062 ! 0.56 eA-3 Q189 0.406 0.038 0.195 ! 0.55 eA-3 Q190 0.653 0.096 0.063 ! 0.54 eA-3 Q191 0.385 0.069 0.186 ! 0.52 eA-3 Q192 0.227 0.063 0.224 ! 0.51 eA-3 ) ; _shelx_fab_checksum 95766 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, z+1/2' 'x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'z, y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' '-z, y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, z+1/2' 'x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'z+1/2, y, -x+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, z' 'x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, x' '-z+1/2, y+1/2, x' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' '-y, x+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' 'z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' '-y+1/2, x, -z+1/2' 'y+1/2, -x, -z+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' '-y+1/2, x+1/2, -z' 'y+1/2, -x+1/2, -z' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' 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 Th1 Th 0.5000 0.5000 0.40113(5) 0.0191(9) Uani 1 8 d S TU P . . C1 C 0.50000(13) 0.623(9) 0.378(8) 0.053(7) Uani 0.125 1 d DS TU P A -1 C2 C 0.50000(12) 0.662(8) 0.339(7) 0.058(7) Uani 0.125 1 d DS TU P A -1 H2 H 0.5000 0.6943 0.3481 0.069 Uiso 0.125 1 calc RS T P A -1 C3 C 0.50000(13) 0.652(5) 0.293(7) 0.067(7) Uani 0.125 1 d DS TU P A -1 H3 H 0.5000 0.6192 0.2835 0.081 Uiso 0.125 1 calc RS T P A -1 C4 C 0.5000(2) 0.687(4) 0.257(5) 0.074(7) Uani 0.125 1 d DS TU P A -1 C5 C 0.5000(2) 0.674(4) 0.210(6) 0.077(7) Uani 0.125 1 d DGS TU P A -1 H5 H 0.5000 0.6415 0.2010 0.092 Uiso 0.125 1 calc RS T P A -1 C6 C 0.5000(2) 0.709(6) 0.175(4) 0.077(7) Uani 0.125 1 d DGS TU P A -1 H6 H 0.5000 0.7001 0.1423 0.092 Uiso 0.125 1 calc RS T P A -1 C7 C 0.5000(2) 0.756(5) 0.188(4) 0.074(7) Uani 0.125 1 d DGS TU P A -1 C8 C 0.5000(2) 0.769(4) 0.235(4) 0.077(7) Uani 0.125 1 d DGS TU P A -1 H8 H 0.5000 0.8018 0.2438 0.092 Uiso 0.125 1 calc RS T P A -1 C9 C 0.5000(2) 0.734(4) 0.270(4) 0.077(7) Uani 0.125 1 d DGS TU P A -1 H9 H 0.5000 0.7432 0.3025 0.092 Uiso 0.125 1 calc RS T P A -1 C10 C 0.5000(3) 0.792(7) 0.152(5) 0.067(7) Uani 0.125 1 d DS TU P A -1 H10 H 0.5000 0.7826 0.1198 0.081 Uiso 0.125 1 calc RS T P A -1 C11 C 0.5000(3) 0.838(6) 0.162(8) 0.059(8) Uani 0.125 1 d DS TU P A -1 H11 H 0.5000 0.8473 0.1948 0.071 Uiso 0.125 1 calc RS T P A -1 C12 C 0.5000(3) 0.877(10) 0.123(10) 0.053(8) Uani 0.125 1 d DS TU P A -1 O1 O 0.5000(3) 0.580(7) 0.365(17) 0.051(8) Uani 0.125 1 d DS TU P A -1 O2 O 0.5000(3) 0.635(17) 0.421(6) 0.050(11) Uani 0.125 1 d DS TU P A -1 O3 O 0.5000(3) 0.920(8) 0.14(2) 0.047(11) Uani 0.125 1 d DS TU P A -1 O4 O 0.5000(3) 0.86(2) 0.080(8) 0.046(11) Uani 0.125 1 d DS TU P A -1 O5 O 0.5000 0.5000 0.3051(13) 0.076(10) Uani 1 8 d S TU P A . O6 O 0.5475(7) 0.4525(7) 0.4525(7) 0.051(8) Uani 1 6 d S TU 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 Th1 0.0215(10) 0.0215(10) 0.0143(12) 0.000 0.000 0.000 C1 0.062(13) 0.037(8) 0.060(11) 0.014(9) 0.000(12) 0.000(12) C2 0.070(12) 0.043(9) 0.061(10) 0.014(9) 0.000(12) 0.000(11) C3 0.082(12) 0.057(10) 0.063(10) 0.010(9) 0.000(11) 0.000(11) C4 0.093(11) 0.064(10) 0.065(9) 0.012(8) 0.000(10) 0.000(10) C5 0.096(12) 0.067(10) 0.067(10) 0.012(8) 0.000(11) 0.000(11) C6 0.096(12) 0.066(10) 0.067(10) 0.011(8) 0.000(11) 0.000(11) C7 0.093(11) 0.065(10) 0.065(10) 0.009(8) 0.000(10) 0.000(10) C8 0.098(12) 0.066(10) 0.066(10) 0.011(8) 0.000(11) 0.000(11) C9 0.098(12) 0.064(10) 0.067(10) 0.012(8) 0.000(11) 0.000(11) C10 0.083(12) 0.061(10) 0.058(11) 0.003(9) 0.000(11) 0.000(11) C11 0.071(13) 0.057(11) 0.049(12) 0.002(10) 0.000(12) 0.000(12) C12 0.062(14) 0.052(11) 0.043(13) -0.004(10) 0.000(13) 0.000(13) O1 0.059(15) 0.038(8) 0.058(13) 0.018(8) 0.000(14) 0.000(13) O2 0.06(2) 0.035(19) 0.058(13) 0.016(12) 0.00(2) 0.00(2) O3 0.05(2) 0.050(13) 0.04(2) -0.005(13) 0.00(2) 0.00(2) O4 0.05(2) 0.04(2) 0.042(14) -0.005(13) 0.00(2) 0.00(2) O5 0.106(16) 0.106(16) 0.017(9) 0.000 0.000 0.000 O6 0.051(8) 0.051(8) 0.051(8) 0.029(8) -0.029(8) -0.029(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Th Th -7.2400 8.8979 '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 Th1 Th1 Th1 60.0 5 20_565 ? Th1 Th1 Th1 90.000(1) 101_666 5 ? Th1 Th1 Th1 60.0 101_666 20_565 ? Th1 Th1 Th1 60.0 5 9 ? Th1 Th1 Th1 60.0 101_666 9 ? Th1 Th1 Th1 90.0 9 20_565 ? O1 Th1 Th1 69(10) . 20_565 ? O1 Th1 Th1 107(8) . 101_666 ? O1 Th1 Th1 159(10) . 9 ? O1 Th1 Th1 107(8) . 5 ? O1 Th1 O5 66(10) . . ? O5 Th1 Th1 135.000(2) . 101_666 ? O5 Th1 Th1 135.000(3) . 5 ? O5 Th1 Th1 135.000(1) . 20_565 ? O5 Th1 Th1 135.000(1) . 9 ? O6 Th1 Th1 88.1(7) 99_565 9 ? O6 Th1 Th1 88.1(7) 100_655 101_666 ? O6 Th1 Th1 88.1(7) . 5 ? O6 Th1 Th1 88.1(7) 100_655 20_565 ? O6 Th1 Th1 88.1(7) 2_665 101_666 ? O6 Th1 Th1 88.1(7) . 20_565 ? O6 Th1 Th1 88.1(7) 2_665 9 ? O6 Th1 Th1 34.2(4) 2_665 5 ? O6 Th1 Th1 34.2(4) 99_565 101_666 ? O6 Th1 Th1 88.1(7) 99_565 5 ? O6 Th1 Th1 34.2(4) 100_655 9 ? O6 Th1 Th1 34.2(4) . 101_666 ? O6 Th1 Th1 34.2(4) . 9 ? O6 Th1 Th1 34.2(4) 100_655 5 ? O6 Th1 Th1 34.2(4) 2_665 20_565 ? O6 Th1 Th1 34.2(4) 99_565 20_565 ? O6 Th1 O1 140(6) . . ? O6 Th1 O1 75(9) 99_565 . ? O6 Th1 O1 140(6) 100_655 . ? O6 Th1 O1 75(9) 2_665 . ? O6 Th1 O5 127.4(8) 99_565 . ? O6 Th1 O5 127.4(8) . . ? O6 Th1 O5 127.4(8) 2_665 . ? O6 Th1 O5 127.4(8) 100_655 . ? O6 Th1 O6 68.3(8) 99_565 2_665 ? O6 Th1 O6 68.3(8) . 99_565 ? O6 Th1 O6 105.2(16) . 2_665 ? O6 Th1 O6 105.2(16) 99_565 100_655 ? O6 Th1 O6 68.3(8) . 100_655 ? O6 Th1 O6 68.3(8) 100_655 2_665 ? O1 C1 C2 119(3) . . ? O2 C1 C2 119(3) . . ? O2 C1 O1 122(4) . . ? C1 C2 H2 119.0 . . ? C3 C2 C1 122(10) . . ? C3 C2 H2 118.9 . . ? C2 C3 H3 119.0 . . ? C2 C3 C4 122(3) . . ? C4 C3 H3 118.6 . . ? C5 C4 C3 120.1(9) . . ? C5 C4 C9 120.0 . . ? C9 C4 C3 119.9(9) . . ? C4 C5 H5 120.0 . . ? C6 C5 C4 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 H6 120.0 . . ? C5 C6 C7 120.0 . . ? C7 C6 H6 120.0 . . ? C6 C7 C8 120.0 . . ? C6 C7 C10 120.1(9) . . ? C8 C7 C10 119.9(9) . . ? C7 C8 H8 120.0 . . ? C9 C8 C7 120.0 . . ? C9 C8 H8 120.0 . . ? C4 C9 H9 120.0 . . ? C8 C9 C4 120.0 . . ? C8 C9 H9 120.0 . . ? C7 C10 H10 119.0 . . ? C11 C10 C7 122(3) . . ? C11 C10 H10 118.7 . . ? C10 C11 H11 119.0 . . ? C10 C11 C12 122(10) . . ? C12 C11 H11 118.8 . . ? O3 C12 C11 119(3) . . ? O4 C12 C11 119(3) . . ? O4 C12 O3 122(4) . . ? C1 O1 Th1 140(10) . . ? Th1 O6 Th1 111.5(7) 101_666 9 ? Th1 O6 Th1 111.5(7) 9 . ? Th1 O6 Th1 111.5(7) 101_666 . ? 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 Th1 Th1 3.944(2) 101_666 ? Th1 Th1 3.944(2) 5 ? Th1 Th1 3.944(2) 9 ? Th1 Th1 3.944(2) 20_565 ? Th1 O1 2.5(2) . ? Th1 O5 2.71(4) . ? Th1 O6 2.385(11) 100_655 ? Th1 O6 2.385(11) 99_565 ? Th1 O6 2.385(11) 2_665 ? Th1 O6 2.385(11) . ? C1 C2 1.56(5) . ? C1 O1 1.26(3) . ? C1 O2 1.26(3) . ? C2 H2 0.9500 . ? C2 C3 1.33(2) . ? C3 H3 0.9500 . ? C3 C4 1.41(6) . ? C4 C5 1.3900 . ? C4 C9 1.3900 . ? C5 H5 0.9500 . ? C5 C6 1.3900 . ? C6 H6 0.9500 . ? C6 C7 1.3900 . ? C7 C8 1.3900 . ? C7 C10 1.41(6) . ? C8 H8 0.9500 . ? C8 C9 1.3900 . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C10 C11 1.33(2) . ? C11 H11 0.9500 . ? C11 C12 1.56(5) . ? C12 O3 1.26(3) . ? C12 O4 1.26(3) . ? O6 Th1 2.385(11) 9 ? O6 Th1 2.385(11) 101_666 ?