#------------------------------------------------------------------------------ #$Date: 2024-12-06 19:36:34 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296468 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249335.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_7249335 loop_ _publ_author_name 'Abbas, Muhammad' 'Degani, Murtaza' 'Sheybani, Simin' 'Shah, Tejas' 'Joy, Monu' 'Balkus, Kenneth J.' _publ_section_title ; Synthesis and characterization of holmium based metal--organic frameworks ; _journal_issue 39 _journal_name_full CrystEngComm _journal_page_first 5567 _journal_page_last 5573 _journal_paper_doi 10.1039/D4CE00592A _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C96 H36 F12.98 Ho12 N12 O51.02 [+ solvents/ions]' _chemical_formula_sum 'C96 H36 F12.98 Ho12 N12 O51.02' _chemical_formula_weight 4399.47 _space_group_crystal_system trigonal _space_group_IT_number 167 _space_group_name_Hall '-R 3 2"c' _space_group_name_H-M_alt 'R -3 c :H' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/1 _audit_update_record ; 2024-05-17 deposited with the CCDC. 2024-09-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 18.0917(5) _cell_length_b 18.0917(5) _cell_length_c 45.523(2) _cell_measurement_reflns_used 9978 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 25.205 _cell_measurement_theta_min 2.252 _cell_volume 12903.9(8) _computing_cell_refinement 'SAINT v8.40B (Bruker-AXS, 2021)' _computing_data_collection 'Bruker APEX4 v2021.10-0 (Bruker AXS, 2021)' _computing_data_reduction 'SAINT v8.40B (Bruker-AXS, 2021)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009); CIFTAB (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 200(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8-QUEST diffractometer' _diffrn_measurement_method '\w and \f scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0935 _diffrn_reflns_av_unetI/netI 0.0300 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 54 _diffrn_reflns_limit_l_min -54 _diffrn_reflns_number 55052 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.378 _diffrn_reflns_theta_min 2.212 _diffrn_source 'I\mS microfocus sealed tube' _exptl_absorpt_coefficient_mu 5.526 _exptl_absorpt_correction_T_max 0.2590 _exptl_absorpt_correction_T_min 0.2119 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour gold _exptl_crystal_density_diffrn 1.698 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 6075 _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.030 _refine_diff_density_max 4.113 _refine_diff_density_min -2.794 _refine_diff_density_rms 0.294 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.196 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 198 _refine_ls_number_reflns 2638 _refine_ls_number_restraints 537 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0958 _refine_ls_R_factor_gt 0.0615 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+1170.3546P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1480 _refine_ls_wR_factor_ref 0.1906 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1942 _reflns_number_total 2638 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00592a2.cif _cod_data_source_block shelx_CCDC1 _cod_depositor_comments 'Adding full bibliography for 7249334--7249335.cif.' _cod_original_cell_volume 12904.0(9) _cod_database_code 7249335 _shelx_shelxl_version_number 2019/1 _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 0.770 _shelx_estimated_absorpt_t_max 0.852 _shelx_res_file ; TITL KB_MA_013_a.res in R-3c shelx.res created by SHELXL-2019/1 at 15:59:20 on 03-May-2024 CELL 0.71073 18.0917 18.0917 45.5233 90 90 120 ZERR 3 0.0005 0.0005 0.0022 0 0 0 LATT 3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM +Y,+X,0.5-Z SYMM -Y+X,-Y,0.5-Z SYMM -X,-X+Y,0.5-Z SFAC C H F Ho N O UNIT 288 108 38.94 36 36 153.06 EQIV $1 1-X,1-Y,1-Z SIMU 0.01 0.02 2 RIGU 0.005 0.005 DELU EADP F2 F1 O5 SADI C1 C2A C1 C2B SADI C2A C7A C2B C7B SADI C2A C3A C2B C3B SADI C7A C6A C7B C6B SADI C6A C5A C6B C5B SADI C6A C8 C6B C8 SADI C5A C4A C5B C4B SADI C3A C4A C3B C4B SADI C4A N1A C4B N1B SADI 0.04 C1 C7A C1 C7B SADI 0.04 C1 C3A C1 C3B SADI 0.04 C2A C6A C2B C6B SADI 0.04 C2A C4A C2B C4B SADI 0.04 C7A C5A C7B C5B SADI 0.04 C7A C3A C7B C3B SADI 0.04 C7A C8 C7B C8 SADI 0.04 C6A C4A C6B C4B SADI 0.04 C5A C3A C5B C3B SADI 0.04 C5A C8 C5B C8 SADI 0.04 C5A N1A C5B N1B SADI 0.04 C3A N1A C3B N1B SADI N1B_$1 N1B N1A N1A_$1 EXYZ F2 O5 L.S. 15 PLAN 9 SIZE 0.03 0.05 0.05 TEMP -73.15 CONF HTAB MORE -1 BOND $H ABIN fmap 2 acta OMIT -7 9 8 OMIT -1 4 10 REM REM REM WGHT 0.071200 1170.354614 FVAR 0.05827 0.74973 0.48831 HO1 4 0.879202 0.873522 0.535241 11.00000 0.03225 0.03243 = 0.02456 -0.00577 -0.00501 0.01904 PART 3 F1 3 1.000000 1.000000 0.544583 10.33333 0.03319 0.03319 = 0.04741 0.00000 0.00000 0.01659 PART 1 F2 3 1.004780 0.890207 0.515275 21.00000 0.03319 0.03319 = 0.04741 0.00000 0.00000 0.01659 PART 0 O1 6 0.602028 0.434939 0.406871 11.00000 0.03432 0.03582 = 0.03191 -0.00843 -0.00072 0.01290 O2 6 0.745494 0.498240 0.407879 11.00000 0.03137 0.03394 = 0.02699 -0.00267 0.00510 0.01430 O3 6 0.906743 0.739155 0.477554 11.00000 0.03067 0.03498 = 0.03801 0.00489 -0.00621 0.01535 O4 6 0.837690 0.738550 0.518934 11.00000 0.04264 0.03180 = 0.04769 -0.00421 -0.00315 0.01341 PART 2 O5 6 1.004780 0.890207 0.515275 -21.00000 0.03319 0.03319 = 0.04741 0.00000 0.00000 0.01659 PART 1 N1A 5 0.535305 0.515786 0.508318 31.00000 0.02793 0.03970 = 0.02893 -0.00532 -0.00229 0.01719 PART 2 N1B 5 0.532130 0.540717 0.501405 -31.00000 0.02924 0.04069 = 0.03071 -0.00669 -0.00141 0.01733 PART 0 C1 1 0.674291 0.483438 0.417183 11.00000 0.03059 0.03333 = 0.02472 0.00313 0.00555 0.01395 PART 1 C2A 1 0.678894 0.526465 0.447091 31.00000 0.02783 0.03334 = 0.02981 -0.00190 0.00200 0.01509 PART 2 C2B 1 0.678917 0.536794 0.444268 -31.00000 0.02819 0.03398 = 0.02957 -0.00141 0.00140 0.01480 PART 1 C3A 1 0.603308 0.496965 0.463889 31.00000 0.02383 0.03428 = 0.02915 -0.00498 -0.00155 0.01547 AFIX 43 H3A 2 0.551359 0.448539 0.457872 31.00000 -1.20000 AFIX 0 PART 2 C3B 1 0.602456 0.517184 0.458749 -31.00000 0.02623 0.03448 = 0.02782 -0.00418 -0.00252 0.01530 AFIX 43 H3B 2 0.549140 0.474305 0.451185 -31.00000 -1.20000 AFIX 0 PART 1 C4A 1 0.607581 0.542091 0.490049 31.00000 0.02785 0.03588 = 0.02969 -0.00430 -0.00025 0.01578 PART 2 C4B 1 0.605757 0.562109 0.484782 -31.00000 0.02754 0.03663 = 0.02989 -0.00554 -0.00238 0.01532 PART 1 C5A 1 0.684033 0.606938 0.499373 31.00000 0.03124 0.03482 = 0.03164 -0.00254 -0.00111 0.01411 AFIX 43 H5A 2 0.686050 0.634246 0.517422 31.00000 -1.20000 AFIX 0 PART 2 C5B 1 0.682424 0.623492 0.495264 -31.00000 0.03056 0.03719 = 0.03366 -0.00537 -0.00250 0.01423 AFIX 43 H5B 2 0.684526 0.652300 0.512964 -31.00000 -1.20000 AFIX 0 PART 1 C6A 1 0.760330 0.635493 0.483528 31.00000 0.03278 0.03409 = 0.03648 -0.00205 0.00069 0.01303 PART 2 C6B 1 0.758748 0.645177 0.480391 -31.00000 0.03219 0.03352 = 0.03831 -0.00221 -0.00019 0.01364 PART 1 C7A 1 0.755704 0.592010 0.457521 31.00000 0.02940 0.03314 = 0.03530 -0.00084 0.00075 0.01423 AFIX 43 H7A 2 0.806519 0.607897 0.446783 31.00000 -1.20000 AFIX 0 PART 2 C7B 1 0.755516 0.603539 0.454087 -31.00000 0.02939 0.03202 = 0.03599 0.00029 -0.00031 0.01524 AFIX 43 H7B 2 0.806107 0.621253 0.442986 -31.00000 -1.20000 AFIX 0 PART 0 C8 1 0.840692 0.711762 0.493266 11.00000 0.03295 0.03501 = 0.04314 -0.00464 -0.00356 0.01338 HKLF 4 REM KB_MA_013_a.res in R-3c REM wR2 = 0.1906, GooF = S = 1.196, Restrained GooF = 1.089 for all data REM R1 = 0.0615 for 1942 Fo > 4sig(Fo) and 0.0958 for all 2638 data REM 198 parameters refined using 537 restraints END WGHT 0.0714 1169.1415 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 4.113, deepest hole -2.794, 1-sigma level 0.294 Q1 1 0.7587 0.7582 0.4651 11.00000 0.05 4.11 Q2 1 0.6589 0.4536 0.4389 11.00000 0.05 3.98 Q3 1 0.8805 0.6403 0.4664 11.00000 0.05 2.35 Q4 1 0.8691 0.7498 0.4662 11.00000 0.05 2.22 Q5 1 0.8770 0.7630 0.5357 11.00000 0.05 1.87 Q6 1 1.0000 1.0000 0.5581 10.33333 0.05 1.83 Q7 1 0.8020 0.7118 0.5428 11.00000 0.05 1.69 Q8 1 0.6219 0.6330 0.4646 11.00000 0.05 1.49 Q9 1 1.0200 0.9224 0.5086 11.00000 0.05 1.41 ; _shelx_res_checksum 15217 _shelx_hkl_file ; 1 1 0 4789.62 151.98 1 1 0 4925.01 154.08 1 1 0 4616.44 146.79 -2 1 0 5635.94 151.28 -2 1 0 5134.69 151.58 -2 1 0 5494.55 141.69 -2 1 0 5291.17 145.09 1 1 0 4754.82 152.28 -1 2 0 5066.09 147.79 2 -1 0 5126.59 150.78 2 -1 0 5528.65 145.79 3 0 0 912.21 55.09 3 0 0 866.31 48.80 0 -3 0 923.61 50.19 3 0 0 937.61 52.39 -3 3 0 880.51 36.70 0 -3 0 851.91 45.40 0 3 0 849.91 54.69 0 3 0 860.81 40.50 0 3 0 843.72 48.80 -3 0 0 795.22 52.59 -3 0 0 984.50 55.89 -3 0 0 908.31 49.50 0 3 0 901.91 46.50 -3 0 0 834.82 49.00 -4 2 0 594.04 41.80 -4 2 0 631.54 43.90 2 2 0 451.45 40.20 2 2 0 495.55 44.00 -4 2 0 577.64 32.90 2 2 0 468.85 42.00 -4 2 0 599.24 38.00 -2 4 0 557.94 40.80 -2 -2 0 516.05 42.90 4 -2 0 547.65 32.10 4 -2 0 580.64 42.80 4 -2 0 582.04 36.60 4 -2 0 589.24 41.60 -2 -2 0 546.25 44.40 -2 4 0 493.35 37.50 -2 -2 0 514.35 38.60 -2 -2 0 491.65 42.70 1 4 0 1576.94 92.89 -5 1 0 1564.44 88.09 1 4 0 1543.65 85.09 -5 1 0 1712.83 79.99 1 4 0 1514.45 74.59 -5 1 0 1596.34 90.29 1 4 0 1452.75 81.69 -5 1 0 1711.13 84.49 -1 -4 0 1454.65 88.49 -1 -4 0 1660.53 87.09 5 -1 0 1675.93 78.99 5 -1 0 1567.74 82.09 5 -1 0 1587.14 90.49 5 -1 0 1475.05 85.59 -1 -4 0 1607.84 71.79 -1 -4 0 1595.04 83.09 1 -5 0 1531.85 68.99 4 1 0 1557.94 84.89 -5 4 0 1606.54 67.39 -5 4 0 1599.14 65.29 4 1 0 1564.14 87.69 -5 4 0 1688.63 72.89 1 -5 0 1754.52 85.39 -4 -1 0 1582.84 83.69 5 -4 0 1587.04 53.09 -4 -1 0 1487.15 90.89 -1 5 0 1783.82 63.59 -4 -1 0 1625.34 91.39 -1 5 0 1570.24 71.19 -4 -1 0 1663.03 87.39 5 -4 0 1633.34 71.29 -1 5 0 1404.46 86.19 -1 5 0 1496.55 78.99 3 3 0 2295.77 123.29 3 3 0 2329.07 112.79 -6 3 0 2681.73 120.89 3 3 0 2385.86 121.69 -6 3 0 2725.93 119.39 -6 3 0 2762.82 110.89 3 3 0 2346.57 123.39 -3 -3 0 2615.94 127.59 6 -3 0 2673.93 106.69 -3 6 0 2363.46 110.19 -3 6 0 2254.57 112.79 6 -3 0 2744.83 98.39 -3 -3 0 2614.54 125.99 -3 -3 0 2329.87 109.89 0 -6 0 1174.38 77.89 0 -6 0 1285.27 74.29 -6 6 0 1107.79 53.79 0 -6 0 1165.58 85.69 6 0 0 1246.78 79.59 6 0 0 1158.18 84.49 -6 6 0 1191.88 48.10 6 0 0 1184.28 80.19 -6 0 0 1212.28 87.39 0 6 0 1175.88 88.19 0 6 0 1094.79 70.89 -6 0 0 1241.28 80.89 -6 0 0 1213.08 78.29 0 6 0 1117.99 76.59 0 6 0 1192.38 65.29 -6 0 0 1193.48 87.39 -7 2 0 104.89 23.50 2 5 0 17.90 12.60 2 5 0 30.00 13.80 -7 2 0 50.29 13.40 -7 2 0 103.29 27.60 7 -2 0 63.29 18.50 7 -2 0 54.59 13.20 7 -2 0 39.90 12.70 2 -7 0 11.30 7.50 2 -7 0 10.00 10.70 5 2 0 2.30 8.80 5 2 0 -1.20 6.40 5 2 0 10.10 11.30 5 2 0 14.10 11.40 -5 -2 0 13.40 12.20 -2 7 0 18.80 5.20 -2 7 0 7.90 10.20 -5 -2 0 -3.50 8.70 -5 -2 0 1.20 9.80 -5 -2 0 17.50 11.40 -2 7 0 10.70 6.80 -2 7 0 8.60 7.70 1 7 0 8265.77 317.37 1 7 0 7735.03 286.67 -8 1 0 8431.26 283.67 1 7 0 7783.92 270.37 -8 1 0 8469.55 311.07 1 7 0 8187.68 297.47 -8 1 0 8397.06 295.17 -8 1 0 8414.36 315.07 8 -1 0 8319.97 308.47 8 -1 0 7985.20 310.77 8 -1 0 7919.71 292.27 -1 -7 0 8448.16 316.37 -1 -7 0 7628.24 281.57 -1 -7 0 8057.79 295.07 8 -1 0 8345.67 284.67 4 4 0 758.82 72.49 -8 4 0 1012.30 75.19 -8 4 0 914.81 66.29 4 4 0 833.42 76.69 4 4 0 871.91 70.79 -8 4 0 826.42 70.39 -8 4 0 975.60 57.99 4 4 0 801.72 75.89 -4 -4 0 769.32 75.29 -4 -4 0 847.82 66.19 8 -4 0 869.21 54.29 -4 8 0 788.22 64.09 8 -4 0 974.00 73.49 -4 -4 0 692.93 70.69 8 -4 0 938.91 62.39 -4 8 0 740.73 67.39 -4 -4 0 866.61 76.59 -8 7 0 8211.48 247.48 7 1 0 7876.21 314.27 7 1 0 7733.73 304.97 7 1 0 8137.89 298.77 7 1 0 8781.12 305.77 -8 7 0 8024.10 255.27 1 -8 0 8164.28 267.37 1 -8 0 8169.78 293.67 -1 8 0 7987.70 271.07 -7 -1 0 8256.57 294.97 -7 -1 0 8513.85 314.27 -1 8 0 8295.07 256.27 -7 -1 0 8395.96 297.07 -7 -1 0 8316.67 317.17 -1 8 0 8241.98 315.57 -1 8 0 7705.43 287.27 3 6 0 182.68 39.90 3 6 0 207.68 42.90 3 6 0 205.88 37.10 3 6 0 171.48 42.90 -9 3 0 189.68 36.20 -9 3 0 208.28 40.80 -9 3 0 272.37 36.30 -6 9 0 219.88 40.60 9 -3 0 290.57 49.99 -3 -6 0 167.18 37.10 -3 -6 0 241.78 48.80 9 -3 0 251.17 34.10 -3 -6 0 194.38 36.70 -3 -6 0 231.98 36.60 -6 9 0 220.48 37.90 -9 6 0 275.57 30.30 -9 6 0 353.86 38.50 3 -9 0 212.48 40.50 -9 6 0 274.97 37.00 6 3 0 211.48 47.00 -9 6 0 333.47 44.80 6 3 0 216.18 41.80 6 3 0 228.78 50.99 6 3 0 230.18 48.60 -6 -3 0 252.27 49.99 9 -6 0 297.77 28.00 9 -6 0 344.37 41.70 -3 9 0 235.18 42.80 -6 -3 0 230.58 44.40 -3 9 0 263.07 28.40 -3 9 0 270.57 24.40 -6 -3 0 215.68 42.40 -6 -3 0 203.18 38.00 -3 9 0 225.38 40.30 0 -9 0 4900.81 218.98 9 0 0 4440.96 225.18 9 0 0 5452.65 229.48 -9 9 0 4865.71 158.88 0 -9 0 4621.44 197.98 9 0 0 5001.80 242.18 -9 9 0 4805.12 163.88 9 0 0 4825.22 214.38 -9 0 0 5110.59 236.78 -9 0 0 4935.41 239.08 -9 0 0 4816.82 210.18 0 9 0 4804.52 205.78 9 -9 0 4855.51 153.88 0 9 0 4791.72 216.08 0 9 0 4885.71 240.28 -9 0 0 4829.02 217.18 0 9 0 4680.13 189.08 -10 2 0 700.43 79.89 2 8 0 772.42 87.39 -10 2 0 853.71 71.09 2 8 0 656.83 64.99 -10 2 0 744.93 74.69 -10 2 0 708.63 79.19 2 8 0 798.12 78.49 2 8 0 698.33 75.99 10 -2 0 766.42 83.29 10 -2 0 833.72 77.19 -2 -8 0 720.33 75.89 -2 -8 0 658.93 82.39 -2 -8 0 840.52 79.89 10 -2 0 685.93 64.89 10 -2 0 835.42 82.29 -10 5 0 1598.94 98.59 5 5 0 1316.77 98.79 5 5 0 1316.97 108.79 5 5 0 1431.16 107.19 -10 5 0 1509.85 107.89 -10 5 0 1543.15 81.69 -10 5 0 1409.56 101.49 10 -5 0 1410.86 77.09 -5 10 0 1341.07 92.89 -5 10 0 1342.67 100.89 10 -5 0 1574.84 106.69 10 -5 0 1550.54 91.99 -5 -5 0 1347.97 109.49 -5 -5 0 1369.76 95.59 -5 -5 0 1280.47 108.59 -5 -5 0 1436.26 108.69 8 2 0 854.81 83.09 8 2 0 717.13 82.99 -10 8 0 721.33 58.99 8 2 0 803.52 86.29 -10 8 0 774.72 57.09 -10 8 0 781.32 72.49 2 -10 0 757.92 74.69 2 -10 0 727.03 56.89 -10 8 0 683.23 53.09 8 2 0 674.53 75.29 -8 -2 0 751.62 80.39 -8 -2 0 709.73 73.59 -2 10 0 819.02 56.69 -8 -2 0 743.53 82.79 -8 -2 0 780.82 80.39 10 -8 0 733.13 58.29 -2 10 0 897.81 78.59 -2 10 0 806.02 61.89 -11 1 0 167.28 45.80 1 10 0 160.28 46.60 1 10 0 205.58 46.50 -11 1 0 137.59 33.80 -11 1 0 199.38 40.40 1 10 0 187.48 40.00 -11 1 0 150.68 40.10 -10 11 0 179.08 21.30 11 -1 0 142.39 40.00 11 -1 0 140.99 40.40 -1 -10 0 170.78 40.20 11 -1 0 166.78 37.30 -1 -10 0 202.68 50.29 11 -1 0 165.08 40.90 -11 4 0 744.83 79.99 4 7 0 595.44 74.39 4 7 0 572.44 71.89 -11 4 0 741.03 58.39 -11 4 0 803.62 75.29 -11 4 0 680.53 77.99 4 7 0 602.64 79.69 11 -4 0 651.23 66.89 -7 11 0 529.55 61.89 -4 -7 0 544.65 59.19 11 -4 0 784.32 81.49 11 -4 0 792.02 61.29 -4 -7 0 612.14 74.79 -7 11 0 631.74 66.69 11 -4 0 724.33 77.59 -4 -7 0 577.44 66.79 -4 -7 0 522.15 70.79 7 4 0 613.04 75.89 7 4 0 704.83 81.69 7 4 0 551.54 72.99 -11 7 0 727.63 69.39 -11 7 0 831.72 78.49 7 4 0 607.14 69.89 -11 7 0 702.53 52.39 -4 11 0 657.03 77.49 -4 11 0 580.34 41.40 -4 11 0 619.54 40.00 -7 -4 0 505.75 72.89 -7 -4 0 531.75 73.39 -4 11 0 628.34 65.39 -7 -4 0 582.04 65.79 -7 -4 0 522.45 70.09 10 1 0 160.08 43.20 -11 10 0 194.28 28.70 10 1 0 185.38 52.69 -11 10 0 169.28 30.70 1 -11 0 174.08 37.30 1 -11 0 184.58 45.10 -11 10 0 201.58 27.40 10 1 0 122.29 32.90 10 1 0 192.58 45.60 -1 11 0 134.99 29.70 -1 11 0 253.07 57.99 -1 11 0 189.48 38.00 -1 11 0 182.18 44.50 -10 -1 0 165.28 40.80 -10 -1 0 173.58 44.40 -10 -1 0 184.38 36.30 -10 -1 0 183.48 51.29 11 -10 0 213.78 28.40 -12 3 0 633.94 84.89 3 9 0 650.43 72.69 -12 3 0 668.13 73.29 3 9 0 673.03 79.29 3 9 0 769.92 81.39 -12 3 0 811.62 87.99 -12 3 0 767.72 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131.49 -7 15 -28 1230.68 128.59 -7 15 -28 1209.68 108.29 15 -8 -28 1139.19 109.39 15 -8 -28 1409.86 139.39 8 7 28 1239.58 139.19 8 7 28 1284.57 127.29 8 7 28 1288.77 141.89 8 7 28 1281.17 144.19 -15 8 28 1017.80 130.59 7 -15 28 1415.16 159.98 12 -8 -28 299.87 60.49 -4 12 -28 334.77 66.69 -4 12 -28 559.44 75.79 -4 12 -28 405.96 69.79 4 -12 28 307.97 66.49 4 -12 28 400.96 46.60 -12 8 28 378.56 76.29 8 4 28 448.26 80.29 8 4 28 320.87 60.49 9 -8 -28 2166.78 128.59 -1 9 -28 1892.51 159.68 -1 9 -28 1978.00 154.58 9 -8 -28 1819.82 142.69 -1 9 -28 1977.70 151.88 -8 -1 -28 1860.01 145.99 1 -9 28 1890.11 100.39 8 1 28 1837.12 137.59 -9 8 28 2150.98 152.88 1 -9 28 1950.01 129.59 8 1 28 1959.20 140.79 8 1 28 1813.62 156.78 -9 8 28 1720.23 140.39 1 -9 28 1973.00 157.08 2 6 -28 411.26 71.69 2 6 -28 257.37 54.59 6 -8 -28 420.36 70.49 -8 2 -28 313.27 57.29 -6 8 28 400.76 69.89 8 -2 28 409.96 56.39 -6 8 28 473.05 86.19 -2 -6 28 497.05 70.29 -2 -6 28 441.86 53.79 8 -2 28 431.16 58.19 -2 -6 28 312.67 56.89 -2 -6 28 451.25 82.49 -6 8 28 375.06 62.39 8 -2 28 290.67 62.79 5 3 -28 6.90 15.50 5 3 -28 -8.10 12.10 5 3 -28 -7.30 14.40 -3 8 28 -2.80 11.40 8 -5 28 -20.10 8.10 -3 8 28 37.30 22.90 -5 -3 28 6.80 15.30 -5 -3 28 -14.30 13.80 -5 -3 28 -11.30 20.20 -3 8 28 -28.70 18.90 8 -5 28 -18.40 9.30 8 -5 28 -15.90 15.40 8 -5 28 24.80 16.70 8 0 -28 3219.68 219.08 8 0 -28 3251.77 207.88 8 0 -28 3255.27 217.28 -8 8 -28 3175.48 190.58 -8 0 28 3221.68 201.78 0 8 28 3053.29 191.98 8 -8 28 3484.15 206.28 -8 0 28 3343.57 220.98 8 -8 28 3122.79 167.58 8 -8 28 3233.78 154.38 0 8 28 3310.97 198.08 0 8 28 3143.39 205.38 11 -3 -28 26.20 32.70 11 -3 -28 41.90 28.40 -8 11 -28 32.70 19.80 11 -3 -28 25.50 33.00 -8 11 -28 48.50 25.90 -8 11 -28 31.00 23.60 8 -11 28 38.80 13.80 3 8 28 50.19 30.20 8 -11 28 16.00 15.80 3 8 28 61.39 24.10 8 -11 28 31.40 22.50 3 8 28 1.50 25.70 -11 3 28 9.10 29.30 -8 14 -28 94.49 41.30 -8 14 -28 66.99 29.40 -8 14 -28 88.39 36.30 14 -6 -28 90.39 46.20 14 -6 -28 66.29 22.70 8 -14 28 14.80 26.50 6 8 28 46.50 19.30 -14 6 28 8.60 33.50 6 8 28 71.09 30.70 6 8 28 64.39 37.70 6 8 28 51.59 27.20 17 -9 -28 1052.59 108.59 -8 17 -28 1033.20 112.99 17 -9 -28 1101.69 132.99 -8 17 -28 1027.80 97.89 -8 17 -28 1196.48 136.39 9 8 28 1159.28 143.99 9 8 28 1016.80 115.49 -17 9 28 868.31 123.09 9 8 28 955.00 121.49 9 8 28 1105.49 133.89 -5 14 -28 -6.30 15.20 14 -9 -28 5.00 13.00 -5 14 -28 21.20 25.60 14 -9 -28 12.40 19.40 9 5 28 44.40 25.60 9 5 28 31.70 24.00 9 5 28 84.99 39.80 9 5 28 60.29 27.50 11 -9 -28 27.00 16.80 -2 11 -28 54.29 22.40 -2 11 -28 51.79 29.50 -2 11 -28 15.20 27.80 11 -9 -28 53.99 29.10 9 2 28 56.59 20.90 -11 9 28 16.70 21.80 9 2 28 40.20 25.10 9 2 28 29.40 18.20 2 -11 28 14.50 19.70 9 2 28 38.00 19.90 2 -11 28 43.70 15.60 1 8 -28 2052.69 153.88 1 8 -28 1846.72 152.38 8 -9 -28 2052.49 140.99 1 8 -28 1994.90 163.48 -9 1 -28 1734.33 132.79 -8 9 28 1884.61 141.59 -1 -8 28 1926.81 115.69 -1 -8 28 1877.81 138.29 9 -1 28 2000.90 160.58 9 -1 28 1935.81 132.09 9 -1 28 1826.62 135.19 -8 9 28 1770.92 136.79 4 5 -28 45.60 30.30 4 5 -28 76.09 34.80 4 5 -28 37.10 20.60 -9 4 -28 29.40 22.90 -5 9 28 50.69 20.70 9 -4 28 49.20 19.40 9 -4 28 72.79 20.80 -5 9 28 17.20 27.70 9 -4 28 47.50 26.40 -4 -5 28 28.80 33.20 -5 9 28 53.69 32.40 9 -4 28 48.50 29.30 -4 -5 28 47.10 25.90 7 2 -28 356.16 67.29 7 2 -28 442.16 81.39 7 2 -28 481.35 93.19 9 -7 28 456.55 48.80 -7 -2 28 561.84 78.89 9 -7 28 352.76 57.79 -2 9 28 424.76 82.69 -7 -2 28 315.07 63.39 -2 9 28 453.35 78.19 9 -7 28 415.26 54.09 -2 9 28 423.86 71.99 10 -1 -28 953.80 115.29 10 -1 -28 850.41 112.49 -9 10 -28 884.41 97.79 10 -1 -28 1086.09 126.39 -9 10 -28 1106.89 84.99 -10 1 28 978.80 124.39 9 -10 28 968.90 72.59 1 9 28 1202.58 114.19 9 -10 28 1059.69 80.49 1 9 28 1215.78 125.39 1 9 28 989.90 108.49 9 -10 28 1047.50 79.19 13 -4 -28 200.38 60.29 13 -4 -28 205.88 58.29 13 -4 -28 339.27 78.79 -9 13 -28 238.28 53.89 -9 13 -28 242.38 45.50 4 9 28 243.98 60.79 4 9 28 274.47 67.19 4 9 28 271.87 71.49 9 -13 28 248.48 48.40 4 9 28 299.17 60.79 -13 4 28 207.68 61.69 4 9 28 179.58 46.90 16 -7 -28 1316.47 119.79 16 -7 -28 1164.18 141.99 -9 16 -28 1326.97 130.09 -9 16 -28 1362.56 122.29 -9 16 -28 1198.68 102.39 7 9 28 1323.27 150.08 7 9 28 1251.97 145.99 9 -16 28 931.51 117.39 -16 7 28 1130.59 149.19 7 9 28 1257.17 133.09 7 9 28 1173.58 139.79 -6 16 -28 206.48 51.89 -6 16 -28 208.68 57.59 -6 16 -28 130.79 46.30 16 -10 -28 161.98 38.60 16 -10 -28 326.77 70.99 10 6 28 171.78 54.69 10 6 28 202.98 51.09 10 6 28 155.58 47.60 -16 10 28 216.08 68.39 10 6 28 192.78 55.79 -3 13 -28 383.76 72.39 -3 13 -28 315.97 62.29 13 -10 -28 384.26 72.09 -3 13 -28 312.67 70.19 10 3 28 246.88 54.79 -13 10 28 366.16 70.99 10 3 28 315.37 64.39 3 -13 28 422.26 42.00 3 -13 28 411.66 39.30 10 3 28 353.26 68.79 10 3 28 263.17 65.29 -10 0 -28 623.24 79.99 0 10 -28 600.34 105.79 0 10 -28 781.02 97.69 0 10 -28 603.04 95.79 10 -10 -28 608.24 80.79 0 -10 28 616.34 71.79 -10 10 28 447.96 74.99 0 -10 28 631.24 60.49 10 0 28 613.54 79.09 10 0 28 596.54 79.69 -10 10 28 567.14 80.69 3 7 -28 -0.90 18.40 -10 3 -28 13.70 21.00 3 7 -28 57.19 28.30 3 7 -28 -22.70 21.50 7 -10 -28 12.10 15.50 -3 -7 28 -11.20 15.10 10 -3 28 -28.70 20.00 10 -3 28 19.70 18.10 -3 -7 28 22.50 21.70 10 -3 28 8.80 15.00 10 -3 28 39.00 13.00 -7 10 28 28.00 23.40 -7 10 28 27.30 26.10 10 -3 28 -4.90 17.40 -10 6 -28 377.66 45.90 6 4 -28 306.07 72.09 6 4 -28 341.57 69.59 6 4 -28 314.17 66.39 10 -6 28 429.96 44.10 -4 10 28 280.07 57.29 -4 10 28 418.36 85.79 -6 -4 28 320.27 63.09 10 -6 28 483.55 59.39 -4 10 28 464.35 67.39 10 -6 28 432.36 60.19 10 -6 28 381.76 42.00 9 1 -28 926.31 118.39 9 1 -28 1173.68 125.69 9 1 -28 989.70 125.49 -1 10 28 1098.89 120.89 10 -9 28 956.40 76.59 -1 10 28 1115.89 109.09 10 -9 28 1019.30 69.99 10 -9 28 1037.50 88.19 12 -2 -28 147.49 51.19 12 -2 -28 269.67 69.69 12 -2 -28 128.99 55.19 -10 12 -28 171.58 45.60 -10 12 -28 221.18 39.50 10 -12 28 242.68 21.80 10 -12 28 165.88 33.80 10 -12 28 224.08 21.30 2 10 28 180.18 50.49 2 10 28 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1 28 238.78 45.70 1 -12 28 283.27 44.90 1 -12 28 280.07 47.90 9 -11 -28 26.00 22.20 2 9 -28 73.39 28.80 2 9 -28 -6.10 18.70 2 9 -28 37.70 23.50 -11 2 -28 8.60 17.20 -9 11 28 -4.20 21.90 11 -2 28 34.80 19.00 -2 -9 28 31.90 24.90 11 -2 28 49.00 24.40 11 -2 28 19.90 16.40 11 -2 28 40.90 19.40 -2 -9 28 -27.60 26.00 11 -2 28 45.70 15.70 5 6 -28 749.82 101.99 -11 5 -28 548.45 66.59 5 6 -28 713.93 94.99 11 -5 28 600.34 64.29 11 -5 28 682.83 84.79 -6 11 28 709.13 83.49 11 -5 28 589.24 73.89 -5 -6 28 822.52 92.39 11 -5 28 705.73 93.99 11 -5 28 717.03 58.49 -6 11 28 740.43 89.69 -6 11 28 808.42 107.69 8 3 -28 33.20 30.70 8 3 -28 51.59 37.30 8 3 -28 25.00 31.10 -11 8 -28 42.80 12.20 -3 11 28 81.69 37.20 -3 11 28 41.40 33.80 11 -8 28 29.00 22.90 11 -8 28 70.69 22.70 -3 11 28 71.49 32.00 11 0 -28 74.59 42.10 11 0 -28 44.40 37.00 11 0 -28 41.00 28.30 11 -11 28 1.60 15.50 0 11 28 100.89 38.40 11 -11 28 50.09 17.40 0 11 28 70.39 32.20 11 -11 28 34.20 14.10 0 11 28 102.89 41.20 14 -3 -28 394.26 83.29 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294.47 60.29 -11 12 28 151.08 50.99 -1 -11 28 212.48 45.10 4 8 -28 267.97 65.39 4 8 -28 461.75 84.59 -12 4 -28 342.37 60.29 -4 -8 28 307.57 55.69 12 -4 28 374.56 63.99 -8 12 28 454.75 66.59 12 -4 28 457.15 62.89 12 -4 28 335.57 72.89 -8 12 28 353.16 78.19 12 -4 28 379.86 44.30 12 -4 28 421.36 46.50 7 5 -28 298.47 64.49 7 5 -28 403.46 81.39 7 5 -28 251.77 67.79 -12 7 -28 326.47 41.80 -7 -5 28 225.08 63.09 -5 12 28 304.87 65.09 12 -7 28 296.97 50.79 12 -7 28 255.97 55.29 -5 12 28 302.17 73.09 -5 12 28 353.36 65.79 12 -7 28 282.67 54.19 12 -7 28 380.96 46.90 10 2 -28 274.27 57.09 10 2 -28 260.37 67.29 10 2 -28 112.19 44.30 -2 12 28 205.58 55.29 -2 12 28 156.08 47.90 12 -10 28 233.88 38.60 -2 12 28 257.67 60.49 12 -10 28 143.19 39.20 12 -10 28 181.28 36.40 13 -1 -28 98.09 42.40 13 -1 -28 121.29 37.20 -12 13 -28 129.39 39.70 13 -1 -28 96.19 41.40 1 12 28 117.69 40.40 12 -13 28 137.49 34.90 1 12 28 56.79 33.90 1 12 28 176.48 54.79 -12 16 -28 133.29 42.10 16 -4 -28 195.38 62.89 -12 16 -28 148.29 39.80 16 -4 -28 166.48 50.79 16 -4 -28 171.78 48.60 4 12 28 240.28 65.59 4 12 28 182.68 61.19 4 12 28 127.09 47.00 12 -16 28 195.38 38.20 4 12 28 159.98 46.60 -3 16 -28 15.80 30.10 16 -13 -28 -6.50 32.70 -3 16 -28 42.60 28.90 -3 16 -28 0.50 30.50 -16 13 28 1.60 23.40 3 -16 28 -9.10 20.50 13 3 28 16.50 28.40 13 3 28 45.80 22.70 13 3 28 11.90 24.80 13 3 28 37.70 23.70 0 13 -28 33.20 12.90 0 13 -28 13.60 24.60 0 13 -28 -4.20 29.50 13 -13 -28 -38.80 19.70 0 -13 28 49.80 28.60 13 0 28 3.80 15.90 13 0 28 46.60 23.80 13 0 28 -2.40 22.40 -13 13 28 -2.40 19.50 0 -13 28 2.80 28.60 -13 3 -28 349.67 67.09 3 10 -28 297.07 63.89 3 10 -28 490.05 99.49 3 10 -28 280.17 66.59 13 -3 28 297.47 56.79 13 -3 28 257.57 57.59 -3 -10 28 240.68 51.29 -10 13 28 264.37 60.49 13 -3 28 280.27 61.19 -3 -10 28 359.96 68.19 -10 13 28 323.07 88.09 -10 13 28 311.87 56.59 6 7 -28 -16.40 18.00 -13 6 -28 -10.40 19.80 6 7 -28 -16.40 18.10 6 7 -28 -5.80 17.20 13 -6 28 -6.00 27.30 13 -6 28 -14.60 11.10 13 -6 28 -4.00 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32.30 14 0 -28 91.79 49.70 0 14 28 139.09 46.90 14 -14 28 66.99 24.70 0 14 28 43.00 38.30 0 14 28 111.79 40.40 0 14 28 83.39 29.50 17 -3 -28 -13.00 29.00 17 -3 -28 12.40 21.50 17 -3 -28 -19.60 20.80 3 14 28 2.80 29.30 14 -17 28 43.10 22.70 3 14 28 16.90 15.70 3 14 28 -12.60 20.70 3 14 28 -33.00 20.50 -2 17 -28 163.88 57.59 17 -15 -28 138.39 40.90 -2 17 -28 105.09 50.89 -2 17 -28 161.58 52.89 15 2 28 89.19 43.60 2 -17 28 143.39 42.20 15 2 28 68.59 46.40 15 2 28 116.49 40.50 15 2 28 130.99 42.40 14 -15 -28 144.49 34.70 1 14 -28 64.99 41.60 1 14 -28 71.29 42.90 1 14 -28 138.09 46.40 15 -1 28 87.19 35.50 -1 -14 28 63.39 37.70 15 -1 28 119.89 28.20 15 -1 28 73.99 35.20 -1 -14 28 103.49 41.50 15 -1 28 124.49 48.00 4 11 -28 152.68 64.19 4 11 -28 116.09 46.30 15 -4 28 131.79 40.60 -11 15 28 66.29 47.90 15 -4 28 138.49 26.00 15 -4 28 138.49 41.90 -11 15 28 127.69 37.50 15 -4 28 96.59 21.90 15 -4 28 85.99 52.09 7 8 -28 1439.86 150.28 7 8 -28 1611.34 172.98 -15 7 -28 1090.89 107.39 7 8 -28 1430.16 158.18 15 -7 28 1357.06 129.29 -8 15 28 1350.26 115.39 -8 15 28 1440.06 159.28 15 -7 28 1147.69 129.39 15 -7 28 1566.74 125.09 15 -7 28 1369.86 104.69 10 5 -28 3.90 24.20 10 5 -28 2.80 16.10 -5 15 28 -0.30 20.50 15 -10 28 -45.50 21.00 15 -10 28 -12.10 16.40 -5 15 28 -57.29 22.50 -5 15 28 -8.70 21.40 15 -10 28 -19.70 14.60 13 2 -28 20.10 19.40 13 2 -28 13.30 16.30 13 2 -28 -22.90 27.60 -2 15 28 -44.00 17.30 15 -13 28 -11.50 20.20 -2 15 28 -14.70 19.60 -2 15 28 -18.80 18.60 16 -1 -28 463.35 89.09 16 -1 -28 468.15 91.99 16 -1 -28 539.15 111.69 1 15 28 459.75 82.19 1 15 28 277.17 75.79 1 15 28 593.14 121.69 1 15 28 341.47 76.49 0 16 -28 864.31 112.29 16 -16 -28 946.11 95.89 0 16 -28 972.00 116.29 0 16 -28 846.82 96.29 0 16 -28 982.70 132.79 16 0 28 932.61 120.99 16 0 28 1023.40 134.59 16 0 28 863.91 99.69 0 -16 28 963.70 102.69 16 0 28 1071.59 122.09 0 -16 28 1017.10 72.69 3 13 -28 26.60 36.80 3 13 -28 -41.70 22.50 3 13 -28 -0.90 16.80 16 -3 28 3.80 18.30 -13 16 28 38.40 29.40 16 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129.19 1 -8 30 1680.93 91.59 1 -8 30 1819.12 127.39 2 5 -30 8.80 14.30 5 -7 -30 -2.00 10.90 -7 2 -30 12.00 13.00 2 5 -30 -4.30 11.90 2 5 -30 -13.70 9.60 -2 -5 30 -21.50 19.70 -2 -5 30 8.20 19.90 7 -2 30 -13.90 8.40 -5 7 30 -16.50 16.30 7 -2 30 0.10 10.70 -5 7 30 -17.90 10.70 -2 -5 30 -5.30 9.40 -2 -5 30 6.90 20.30 -5 7 30 20.90 20.10 7 -2 30 -7.80 17.90 5 2 -30 -8.40 17.10 5 2 -30 -5.40 20.30 5 2 -30 20.20 23.80 -5 -2 30 -18.30 18.30 7 -5 30 10.10 10.70 7 -5 30 -6.60 13.00 -2 7 30 15.50 16.90 -2 7 30 -16.30 18.50 7 -5 30 37.80 19.80 -5 -2 30 0.80 14.90 -5 -2 30 -27.50 15.20 -2 7 30 -45.20 17.20 7 -5 30 5.60 17.60 -5 -2 30 -14.00 20.20 -7 8 -30 1773.72 124.79 -7 8 -30 1804.92 143.69 -7 8 -30 1724.43 136.59 8 -1 -30 1817.82 151.88 8 -1 -30 1743.43 156.08 8 -1 -30 1446.86 148.99 -8 1 30 1906.71 146.59 7 -8 30 1811.92 121.99 -8 1 30 1708.23 156.78 1 7 30 1730.93 145.39 1 7 30 1820.72 146.29 7 -8 30 1609.04 112.89 11 -4 -30 60.49 32.70 -7 11 -30 34.40 13.60 -7 11 -30 58.99 31.50 11 -4 -30 21.00 28.40 11 -4 -30 83.99 34.90 -7 11 -30 11.20 27.20 4 7 30 49.10 34.00 7 -11 30 38.00 20.60 4 7 30 94.69 34.90 7 -11 30 43.60 25.80 4 7 30 54.69 28.30 -11 4 30 72.79 37.70 -7 14 -30 168.08 51.29 -7 14 -30 245.28 56.59 -7 14 -30 288.97 63.39 14 -7 -30 177.08 49.50 14 -7 -30 208.78 62.49 7 7 30 149.19 45.30 -14 7 30 195.08 65.79 7 7 30 127.49 44.30 7 7 30 256.77 68.19 7 -14 30 168.18 60.29 7 7 30 245.58 67.19 -5 13 -30 213.38 57.29 13 -8 -30 160.98 44.00 -5 13 -30 254.57 64.59 13 -8 -30 208.78 54.49 -5 13 -30 176.68 43.30 8 5 30 223.18 54.99 5 -13 30 177.28 26.10 8 5 30 182.28 47.40 -13 8 30 150.48 52.79 8 5 30 184.88 56.29 8 5 30 224.78 66.09 10 -8 -30 371.26 73.79 -2 10 -30 376.06 66.59 -8 -2 -30 305.17 66.79 -2 10 -30 370.76 70.49 -2 10 -30 366.96 73.49 10 -8 -30 267.47 49.10 2 -10 30 399.26 39.50 -10 8 30 342.17 65.29 8 2 30 318.47 63.29 8 2 30 350.36 66.89 8 2 30 281.57 71.29 2 -10 30 297.97 54.09 2 -10 30 285.87 62.79 -8 1 -30 1541.05 124.69 1 7 -30 1862.31 157.28 1 7 -30 1969.50 152.38 1 7 -30 1647.94 152.48 7 -8 -30 1723.63 132.59 8 -1 30 1917.41 127.79 -1 -7 30 1743.83 130.69 -1 -7 30 1670.13 151.68 -7 8 30 1681.13 137.69 -7 8 30 1585.04 132.59 8 -1 30 1665.63 121.09 -1 -7 30 1641.04 107.59 4 4 -30 84.69 39.70 4 4 -30 49.10 37.40 4 4 -30 98.19 37.40 8 -4 30 92.79 24.10 -4 8 30 64.49 33.90 -4 8 30 109.79 37.90 8 -4 30 46.30 25.10 -4 -4 30 103.89 35.40 -4 8 30 70.49 34.80 -4 -4 30 121.69 43.90 8 -4 30 82.09 29.60 7 1 -30 1593.44 143.59 -8 7 -30 1784.12 141.49 7 1 -30 1664.03 152.38 7 1 -30 1543.55 149.69 -1 8 30 1759.92 142.59 -1 8 30 1617.74 139.49 8 -7 30 1758.92 124.89 -7 -1 30 1865.41 144.59 -7 -1 30 1797.92 160.68 -1 8 30 1779.12 146.19 8 -7 30 1579.54 104.79 -8 10 -30 345.47 61.89 10 -2 -30 384.26 75.69 10 -2 -30 369.26 73.19 10 -2 -30 409.26 87.79 8 -10 30 339.17 52.99 8 -10 30 451.65 52.29 8 -10 30 366.76 49.40 -10 2 30 402.86 83.39 2 8 30 511.15 93.09 2 8 30 271.17 65.09 2 8 30 319.57 67.99 -8 13 -30 23.40 16.30 -8 13 -30 4.40 13.20 -8 13 -30 -6.30 18.00 13 -5 -30 -9.90 22.10 13 -5 -30 2.20 17.60 13 -5 -30 8.00 20.10 5 8 30 25.80 22.30 5 8 30 2.50 16.00 -13 5 30 19.20 25.20 5 8 30 -1.20 14.20 8 -13 30 -48.70 19.00 -8 16 -30 1109.59 109.89 -8 16 -30 1242.48 132.69 -8 16 -30 1355.96 129.19 16 -8 -30 1272.77 138.49 16 -8 -30 1178.88 117.69 8 8 30 1116.49 134.59 8 8 30 1005.80 127.59 8 8 30 1227.58 142.29 8 8 30 1245.98 125.89 -16 8 30 1418.16 160.98 15 -9 -30 146.19 50.59 -6 15 -30 135.19 48.60 -6 15 -30 118.59 41.80 15 -9 -30 145.79 40.50 -6 15 -30 145.79 46.40 9 6 30 164.78 46.90 9 6 30 132.59 44.20 9 6 30 121.79 47.70 -15 9 30 95.99 53.59 9 6 30 168.28 47.50 -3 12 -30 161.68 47.60 12 -9 -30 204.88 56.29 12 -9 -30 114.39 33.90 -3 12 -30 123.99 39.40 -3 12 -30 118.39 45.00 -12 9 30 195.88 59.09 3 -12 30 113.19 27.90 9 3 30 185.98 57.49 9 3 30 162.88 50.39 9 3 30 159.88 38.20 9 3 30 106.99 33.30 9 -9 -30 2088.89 151.68 0 9 -30 2221.38 165.38 0 9 -30 2089.39 176.78 0 9 -30 2126.09 166.28 -9 0 -30 1789.22 146.19 0 -9 30 1897.21 110.29 9 0 30 1817.42 139.99 9 0 30 1945.91 170.48 -9 9 30 2225.88 164.58 9 0 30 2063.89 148.29 0 -9 30 2042.70 139.49 -9 9 30 1898.91 150.58 3 6 -30 -1.10 21.50 -9 3 -30 0.60 11.50 6 -9 -30 12.40 16.10 3 6 -30 -19.60 10.20 3 6 -30 15.60 13.30 -3 -6 30 1.00 13.90 9 -3 30 -6.00 15.70 -3 -6 30 -16.10 22.10 9 -3 30 -50.69 22.80 9 -3 30 11.20 16.30 -6 9 30 -0.40 13.50 -6 9 30 -5.60 18.80 9 -3 30 25.60 19.40 6 3 -30 1.20 21.30 6 3 -30 -25.20 20.20 6 3 -30 -1.20 17.30 -3 9 30 -31.10 18.10 9 -6 30 -5.70 12.50 -3 9 30 -21.60 15.60 -3 9 30 -25.40 11.80 -9 9 -30 1964.00 149.99 9 0 -30 2297.67 184.58 9 0 -30 1982.20 163.58 9 0 -30 1883.81 169.78 0 9 30 2027.90 162.18 9 -9 30 1870.21 111.09 9 -9 30 1696.43 119.59 9 -9 30 1920.61 112.29 0 9 30 1688.73 143.59 12 -3 -30 156.38 55.69 12 -3 -30 179.78 52.99 -9 12 -30 117.79 35.80 -9 12 -30 75.19 37.20 12 -3 -30 107.29 48.20 3 9 30 142.29 52.29 3 9 30 22.20 30.40 9 -12 30 78.89 19.00 9 -12 30 47.10 24.20 9 -12 30 80.49 19.80 3 9 30 156.98 49.99 -9 15 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27.00 10 1 30 -7.30 17.10 10 1 30 17.90 22.80 8 -10 -30 300.67 58.99 2 8 -30 209.08 49.00 2 8 -30 294.87 60.49 2 8 -30 272.37 75.69 -10 2 -30 370.06 66.39 -2 -8 30 249.88 57.69 -2 -8 30 353.46 57.59 -8 10 30 329.07 63.59 10 -2 30 312.97 56.49 10 -2 30 313.27 64.29 -8 10 30 297.17 62.69 10 -2 30 363.46 55.89 10 -2 30 339.97 60.39 -10 5 -30 644.14 66.39 5 5 -30 777.22 100.29 5 5 -30 926.71 116.09 10 -5 30 663.83 84.89 10 -5 30 718.53 77.39 -5 10 30 718.53 86.79 -5 10 30 830.72 112.69 10 -5 30 773.02 66.19 -5 10 30 780.02 98.69 -5 -5 30 722.23 88.09 10 -5 30 683.73 63.29 10 -5 30 710.73 90.79 8 2 -30 401.06 79.69 8 2 -30 405.36 88.89 8 2 -30 298.07 75.09 -2 10 30 480.75 89.29 10 -8 30 395.46 50.69 10 -8 30 353.66 59.49 -2 10 30 338.57 62.29 10 -8 30 455.05 49.90 11 -1 -30 25.90 25.20 11 -1 -30 17.10 22.00 11 -1 -30 -3.30 27.10 -10 11 -30 9.50 16.80 -10 11 -30 27.70 10.90 1 10 30 23.60 20.00 10 -11 30 -17.90 14.60 10 -11 30 22.80 13.50 1 10 30 10.70 20.70 1 10 30 -21.90 20.50 14 -4 -30 207.88 51.59 -10 14 -30 247.68 46.00 -10 14 -30 116.09 40.70 14 -4 -30 117.09 45.20 14 -4 -30 178.28 55.29 10 -14 30 192.58 46.50 4 10 30 165.28 35.50 4 10 30 169.58 55.99 4 10 30 259.17 51.09 4 10 30 148.69 54.19 17 -7 -30 167.68 54.39 -10 17 -30 159.98 49.70 17 -7 -30 267.07 60.69 -10 17 -30 232.48 61.89 10 -17 30 251.77 62.79 7 10 30 142.09 49.90 7 10 30 173.58 52.89 7 10 30 260.17 75.89 7 10 30 233.88 66.29 16 -11 -30 -31.10 27.30 -5 16 -30 -20.40 20.30 -5 16 -30 -18.00 16.80 11 5 30 20.90 25.20 -16 11 30 -28.30 25.40 11 5 30 -23.30 24.80 -2 13 -30 259.47 67.49 -2 13 -30 405.06 80.69 13 -11 -30 389.86 69.89 -2 13 -30 290.07 67.99 -13 11 30 213.08 52.99 11 2 30 211.88 52.69 11 2 30 320.17 67.09 2 -13 30 318.17 45.60 11 2 30 246.58 68.09 11 2 30 301.17 65.89 2 -13 30 291.97 46.00 -11 1 -30 -6.00 24.20 1 10 -30 6.20 24.60 1 10 -30 9.60 16.60 10 -11 -30 4.00 17.70 1 10 -30 11.60 15.10 11 -1 30 27.90 28.90 11 -1 30 0.60 16.50 11 -1 30 27.50 10.70 -10 11 30 -1.50 24.70 -1 -10 30 25.30 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0.00 -8 8 44 -7.78 0.00 -5 8 44 9.27 0.00 -2 8 44 13.07 0.00 -7 9 44 5.50 0.00 -4 9 44 13.76 0.00 -1 9 44 -12.36 0.00 -9 10 44 -0.47 0.00 -6 10 44 4.79 0.00 -3 10 44 22.20 0.00 0 10 44 33.88 0.00 -11 11 44 -33.65 0.00 -8 11 44 -12.37 0.00 -5 11 44 17.58 0.00 -2 11 44 -3.65 0.00 -10 12 44 -16.99 0.00 -7 12 44 -3.73 0.00 -4 12 44 -3.24 0.00 -6 13 44 2.19 0.00 -1 2 45 -5.76 0.00 -2 4 45 9.58 0.00 -4 5 45 -6.59 0.00 -1 5 45 -1.45 0.00 -3 6 45 2.72 0.00 -5 7 45 -26.74 0.00 -2 7 45 9.03 0.00 -7 8 45 -3.34 0.00 -4 8 45 5.20 0.00 -1 8 45 9.16 0.00 -6 9 45 -4.25 0.00 -3 9 45 8.38 0.00 -8 10 45 5.75 0.00 -5 10 45 -2.74 0.00 -2 10 45 -3.61 0.00 -10 11 45 -18.83 0.00 -7 11 45 0.42 0.00 -4 11 45 30.92 0.00 -1 11 45 6.14 0.00 -9 12 45 -26.82 0.00 -6 12 45 12.73 0.00 -1 1 46 -8.90 0.00 0 2 46 11.16 0.00 -2 3 46 7.44 0.00 -4 4 46 23.79 0.00 -1 4 46 11.42 0.00 -3 5 46 21.06 0.00 0 5 46 30.23 0.00 -5 6 46 -21.27 0.00 -2 6 46 9.29 0.00 -7 7 46 -22.68 0.00 -4 7 46 4.70 0.00 -1 7 46 4.05 0.00 -6 8 46 -17.29 0.00 -3 8 46 -8.15 0.00 0 8 46 -7.03 0.00 -8 9 46 -12.02 0.00 -5 9 46 -6.28 0.00 -2 9 46 -19.90 0.00 -10 10 46 0.19 0.00 -7 10 46 -12.54 0.00 -4 10 46 -38.13 0.00 -1 10 46 -10.77 0.00 -9 11 46 4.67 0.00 -6 11 46 -0.24 0.00 -3 11 46 19.06 0.00 -1 3 47 1.99 0.00 -3 4 47 -16.41 0.00 -2 5 47 18.28 0.00 -4 6 47 22.57 0.00 -1 6 47 -13.15 0.00 -6 7 47 0.25 0.00 -3 7 47 -23.60 0.00 -5 8 47 7.54 0.00 -2 8 47 -0.23 0.00 -7 9 47 12.13 0.00 -4 9 47 -14.64 0.00 -1 9 47 -11.89 0.00 -9 10 47 -3.17 0.00 -6 10 47 12.72 0.00 -3 10 47 -9.45 0.00 -5 11 47 -16.47 0.00 0 0 48 9.59 0.00 -1 2 48 -4.07 0.00 -3 3 48 -24.84 0.00 0 3 48 -18.57 0.00 -2 4 48 -21.73 0.00 -4 5 48 -29.12 0.00 -1 5 48 4.10 0.00 -6 6 48 28.21 0.00 -3 6 48 -11.46 0.00 0 6 48 -4.12 0.00 -5 7 48 7.53 0.00 -2 7 48 -4.14 0.00 -7 8 48 12.98 0.00 -4 8 48 1.97 0.00 -1 8 48 43.76 0.00 -9 9 48 8.39 0.00 -6 9 48 -1.41 0.00 -3 9 48 30.29 0.00 0 9 48 8.87 0.00 -8 10 48 17.73 0.00 -5 10 48 -0.84 0.00 -2 3 49 -2.39 0.00 -1 4 49 -17.73 0.00 -3 5 49 3.45 0.00 -5 6 49 -18.87 0.00 -2 6 49 1.83 0.00 -4 7 49 -0.14 0.00 -1 7 49 -1.22 0.00 -6 8 49 12.13 0.00 -3 8 49 26.96 0.00 -5 9 49 5.97 0.00 -2 9 49 15.08 0.00 0 1 50 -3.84 0.00 -2 2 50 -5.67 0.00 -1 3 50 -0.24 0.00 -3 4 50 26.92 0.00 0 4 50 -13.65 0.00 -5 5 50 22.55 0.00 -2 5 50 -9.04 0.00 -4 6 50 8.90 0.00 -1 6 50 -15.57 0.00 -6 7 50 -14.22 0.00 -3 7 50 -1.90 0.00 0 7 50 -53.80 0.00 -5 8 50 20.14 0.00 -2 8 50 -23.04 0.00 -1 2 51 5.36 0.00 -2 4 51 14.66 0.00 -4 5 51 -7.10 0.00 -1 5 51 7.01 0.00 -3 6 51 13.07 0.00 -5 7 51 8.12 0.00 -2 7 51 -4.75 0.00 -4 8 51 -22.16 0.00 -1 1 52 0.87 0.00 0 2 52 -1.95 0.00 -2 3 52 12.25 0.00 -4 4 52 -13.69 0.00 -1 4 52 21.78 0.00 -3 5 52 -4.78 0.00 0 5 52 26.66 0.00 -5 6 52 4.96 0.00 -2 6 52 28.21 0.00 -1 3 53 -11.12 0.00 -3 4 53 -0.09 0.00 -2 5 53 -20.59 0.00 0 0 54 48.46 0.00 -1 2 54 3.67 0.00 -3 3 54 -4.85 0.00 0 3 54 8.72 0.00 -11 22 0 15.81 0.00 -5 21 1 -2.49 0.00 0 1 2 -693.03 0.00 0 19 2 -12.76 0.00 -16 21 2 5.07 0.00 -19 19 4 3.67 0.00 -5 21 4 -7.55 0.00 -7 9 8 42.99 0.00 -15 21 9 -4.43 0.00 -6 21 9 11.27 0.00 -1 4 10 -108.41 0.00 -3 20 10 -12.89 0.00 -18 19 11 -18.65 0.00 -7 21 11 1.67 0.00 -13 21 14 1.21 0.00 -16 20 15 0.67 0.00 -4 20 15 8.35 0.00 -12 21 15 -2.00 0.00 -9 21 15 -20.86 0.00 -11 21 16 34.32 0.00 -5 20 17 -20.43 0.00 -18 18 18 -8.81 0.00 0 18 18 -22.79 0.00 -6 20 19 13.56 0.00 -3 19 20 -10.81 0.00 -13 20 21 4.84 0.00 -7 20 21 8.88 0.00 -4 19 22 22.37 0.00 -12 20 22 -4.88 0.00 -9 20 22 5.01 0.00 -14 19 24 -8.68 0.00 -5 19 24 0.29 0.00 -16 17 27 3.20 0.00 -1 17 27 -2.07 0.00 -11 19 27 11.21 0.00 -8 19 27 13.35 0.00 -14 18 28 2.91 0.00 -2 17 29 1.34 0.00 -13 18 29 14.03 0.00 -12 18 30 -8.28 0.00 -6 18 30 5.68 0.00 -3 17 31 -8.04 0.00 -11 18 31 -15.57 0.00 -8 18 31 18.26 0.00 -15 16 32 24.80 0.00 -2 16 33 -23.94 0.00 -6 17 34 16.06 0.00 -3 16 35 2.81 0.00 -8 17 35 0.50 0.00 -2 15 37 -8.57 0.00 -10 16 37 1.31 0.00 -13 13 40 20.80 0.00 -12 14 40 -4.37 0.00 -8 15 40 3.10 0.00 -11 14 41 13.11 0.00 -10 13 43 17.40 0.00 -1 12 44 -8.18 0.00 -9 13 44 -6.54 0.00 -3 12 45 0.17 0.00 -8 12 46 5.39 0.00 -5 12 46 0.23 0.00 -8 11 47 11.85 0.00 -2 10 48 -15.77 0.00 -8 9 49 -11.57 0.00 -4 10 49 13.30 0.00 -8 8 50 8.77 0.00 -4 9 50 0.89 0.00 -4 7 52 -1.04 0.00 -4 6 53 -17.89 0.00 -2 4 54 -13.55 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 230523) # 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 0.000 0.000 0.250 885 272 ' ' 2 0.000 0.000 0.750 886 272 ' ' 3 -0.333 0.333 0.583 883 274 ' ' 4 0.333 0.667 0.917 886 274 ' ' 5 -0.333 0.333 0.083 883 274 ' ' 6 0.333 0.667 0.417 886 274 ' ' # 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 0 1 2 1.578 -1 4 10 6.491 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL shelx R -3 c :H R = 0.06 CELL 18.0917 18.0917 45.5230 90.00 90.00 120.00 SPGR R-3c # Solvent Accessible Volume = 5315 # Electrons Found in S.A.V. = 1636 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 0.126 0.124 0.034 ! 8.07 eA-3 Q102 1.002 0.249 0.464 ! 5.75 eA-3 Q103 0.659 0.457 0.437 ! 4.81 eA-3 C104 1.000 0.999 0.363 ! 4.53 eA-3 Q105 1.000 0.997 0.035 ! 3.29 eA-3 Q106 0.904 0.685 0.368 ! 3.01 eA-3 Q107 0.582 0.690 0.233 ! 2.86 eA-3 Q108 0.467 0.924 0.199 ! 2.66 eA-3 C109 0.626 0.671 0.917 ! 2.49 eA-3 C110 0.358 0.545 0.836 ! 2.31 eA-3 Q111 0.361 0.374 0.965 ! 2.24 eA-3 Q112 0.123 0.376 0.965 ! 2.23 eA-3 Q113 1.000 1.005 0.441 ! 2.22 eA-3 C114 0.594 0.233 0.155 ! 2.16 eA-3 Q115 0.531 0.951 0.125 ! 2.11 eA-3 C116 0.798 0.797 0.250 ! 2.10 eA-3 C117 0.858 0.139 0.766 ! 2.04 eA-3 C118 0.346 0.074 0.578 ! 2.01 eA-3 Q119 0.877 0.766 0.535 ! 1.93 eA-3 C120 0.327 0.906 0.275 ! 1.91 eA-3 C121 0.644 0.031 0.422 ! 1.83 eA-3 C122 0.334 0.704 0.007 ! 1.80 eA-3 C123 0.128 1.000 0.249 ! 1.78 eA-3 C124 0.348 0.813 0.476 ! 1.77 eA-3 C125 0.610 0.858 0.421 ! 1.77 eA-3 C126 0.036 0.032 0.661 ! 1.76 eA-3 C127 0.080 0.720 0.938 ! 1.74 eA-3 Q128 1.000 0.999 0.895 ! 1.70 eA-3 C129 0.955 0.531 0.605 ! 1.69 eA-3 Q130 0.903 0.925 0.008 ! 1.68 eA-3 C131 0.536 0.279 0.129 ! 1.67 eA-3 C132 0.308 0.624 0.837 ! 1.67 eA-3 Q133 0.315 0.519 0.648 ! 1.64 eA-3 C134 1.000 1.000 0.250 ! 1.59 eA-3 Q135 0.698 0.390 0.203 ! 1.58 eA-3 Q136 0.889 0.215 0.277 ! 1.51 eA-3 Q137 0.815 0.575 0.226 ! 1.49 eA-3 Q138 0.217 0.877 0.942 ! 1.48 eA-3 C139 0.083 0.998 0.210 ! 1.45 eA-3 C140 0.058 0.090 0.223 ! 1.45 eA-3 Q141 0.812 0.078 0.230 ! 1.42 eA-3 Q142 0.425 0.438 0.225 ! 1.42 eA-3 C143 0.126 0.439 0.387 ! 1.42 eA-3 C144 0.764 0.999 0.250 ! 1.39 eA-3 Q145 0.817 0.534 0.769 ! 1.39 eA-3 C146 0.793 0.576 0.087 ! 1.38 eA-3 C147 0.655 0.262 0.682 ! 1.38 eA-3 Q148 0.592 0.810 0.051 ! 1.38 eA-3 C149 0.216 0.408 0.921 ! 1.37 eA-3 Q150 0.437 0.687 0.656 ! 1.36 eA-3 C151 0.871 0.756 0.247 ! 1.36 eA-3 Q152 0.312 0.748 0.656 ! 1.36 eA-3 C153 1.002 1.001 0.777 ! 1.31 eA-3 C154 0.720 0.327 0.117 ! 1.30 eA-3 Q155 0.050 0.749 0.723 ! 1.29 eA-3 Q156 1.000 1.010 0.422 ! 1.28 eA-3 Q157 0.781 0.548 0.156 ! 1.28 eA-3 C158 0.272 0.656 0.343 ! 1.28 eA-3 Q159 0.199 0.567 0.228 ! 1.27 eA-3 Q160 0.097 0.018 0.989 ! 1.26 eA-3 Q161 0.520 0.935 0.935 ! 1.25 eA-3 Q162 0.688 0.847 0.285 ! 1.24 eA-3 C163 0.283 0.434 0.942 ! 1.23 eA-3 C164 0.559 0.841 0.942 ! 1.23 eA-3 C165 0.141 0.110 0.297 ! 1.23 eA-3 C166 0.534 0.284 0.036 ! 1.21 eA-3 Q167 0.439 0.267 0.465 ! 1.20 eA-3 C168 0.755 0.189 0.069 ! 1.20 eA-3 Q169 0.218 0.048 0.500 ! 1.20 eA-3 Q170 0.362 0.314 0.886 ! 1.19 eA-3 Q171 1.005 0.862 0.547 ! 1.19 eA-3 Q172 0.579 0.813 0.068 ! 1.18 eA-3 Q173 0.766 0.143 0.102 ! 1.17 eA-3 Q174 0.102 0.121 0.335 ! 1.17 eA-3 Q175 0.373 0.262 0.966 ! 1.16 eA-3 Q176 0.929 0.999 0.378 ! 1.15 eA-3 Q177 0.410 0.760 0.680 ! 1.15 eA-3 Q178 0.062 0.142 0.410 ! 1.14 eA-3 C179 0.654 0.453 0.107 ! 1.14 eA-3 Q180 0.645 0.242 0.820 ! 1.13 eA-3 Q181 0.661 0.925 0.629 ! 1.13 eA-3 Q182 0.827 0.174 0.286 ! 1.13 eA-3 C183 0.815 0.455 0.583 ! 1.12 eA-3 C184 0.846 0.354 0.046 ! 1.12 eA-3 Q185 0.673 0.191 0.880 ! 1.12 eA-3 C186 0.027 0.159 0.749 ! 1.12 eA-3 Q187 0.939 0.905 0.461 ! 1.11 eA-3 Q188 0.061 0.095 0.539 ! 1.11 eA-3 C189 0.873 0.842 0.752 ! 1.10 eA-3 Q190 0.703 0.408 0.879 ! 1.09 eA-3 Q191 0.531 0.470 0.165 ! 1.08 eA-3 Q192 1.003 0.407 0.073 ! 1.08 eA-3 C193 0.607 0.110 0.583 ! 1.08 eA-3 C194 0.214 0.704 0.913 ! 1.08 eA-3 Q195 0.920 0.562 0.274 ! 1.07 eA-3 Q196 0.533 0.893 0.610 ! 1.07 eA-3 Q197 0.263 0.329 0.262 ! 1.07 eA-3 Q198 0.378 0.548 0.312 ! 1.07 eA-3 Q199 0.141 0.918 0.301 ! 1.06 eA-3 ) ; _shelx_fab_checksum 13563 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' 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 Ho1 Ho 0.87920(4) 0.87352(4) 0.53524(2) 0.0285(3) Uani 1 1 d . U . . . F1 F 1.000000 1.000000 0.5446(3) 0.038(2) Uani 1 3 d S TU P A 3 F2 F 1.0048(5) 0.8902(5) 0.5153(2) 0.038(2) Uani 0.75(15) 1 d . U P A 1 O1 O 0.6020(6) 0.4349(6) 0.4069(2) 0.036(2) Uani 1 1 d . U . . . O2 O 0.7455(6) 0.4982(6) 0.40788(18) 0.0317(18) Uani 1 1 d . U . . . O3 O 0.9067(6) 0.7392(6) 0.4776(2) 0.0350(19) Uani 1 1 d . U . . . O4 O 0.8377(7) 0.7386(6) 0.5189(2) 0.043(2) Uani 1 1 d . U . . . O5 O 1.0048(5) 0.8902(5) 0.5153(2) 0.038(2) Uani 0.25(15) 1 d . U P A 2 N1A N 0.5353(11) 0.516(2) 0.5083(4) 0.032(4) Uani 0.49(4) 1 d D U P B 1 N1B N 0.5321(12) 0.5407(12) 0.5014(7) 0.034(5) Uani 0.51(4) 1 d D U P B 2 C1 C 0.6743(8) 0.4834(9) 0.4172(3) 0.030(2) Uani 1 1 d D U . . . C2A C 0.6789(15) 0.526(2) 0.4471(7) 0.030(4) Uani 0.49(4) 1 d D U P B 1 C2B C 0.6789(14) 0.537(2) 0.4443(7) 0.031(4) Uani 0.51(4) 1 d D U P B 2 C3A C 0.6033(14) 0.497(2) 0.4639(6) 0.029(4) Uani 0.49(4) 1 d D U P B 1 H3A H 0.551359 0.448539 0.457872 0.034 Uiso 0.49(4) 1 calc R U P B 1 C3B C 0.6025(14) 0.5172(19) 0.4587(6) 0.029(4) Uani 0.51(4) 1 d D U P B 2 H3B H 0.549140 0.474305 0.451185 0.035 Uiso 0.51(4) 1 calc R U P B 2 C4A C 0.6076(13) 0.542(2) 0.4900(6) 0.031(4) Uani 0.49(4) 1 d D U P B 1 C4B C 0.6058(13) 0.5621(19) 0.4848(6) 0.032(4) Uani 0.51(4) 1 d D U P B 2 C5A C 0.6840(13) 0.607(2) 0.4994(6) 0.034(4) Uani 0.49(4) 1 d D U P B 1 H5A H 0.686050 0.634246 0.517422 0.040 Uiso 0.49(4) 1 calc R U P B 1 C5B C 0.6824(13) 0.623(2) 0.4953(6) 0.035(4) Uani 0.51(4) 1 d D U P B 2 H5B H 0.684526 0.652300 0.512964 0.042 Uiso 0.51(4) 1 calc R U P B 2 C6A C 0.7603(13) 0.635(2) 0.4835(7) 0.036(4) Uani 0.49(4) 1 d D U P B 1 C6B C 0.7587(13) 0.645(2) 0.4804(7) 0.036(4) Uani 0.51(4) 1 d D U P B 2 C7A C 0.7557(16) 0.592(2) 0.4575(7) 0.033(4) Uani 0.49(4) 1 d D U P B 1 H7A H 0.806519 0.607897 0.446783 0.040 Uiso 0.49(4) 1 calc R U P B 1 C7B C 0.7555(15) 0.604(2) 0.4541(6) 0.033(4) Uani 0.51(4) 1 d D U P B 2 H7B H 0.806107 0.621253 0.442986 0.039 Uiso 0.51(4) 1 calc R U P B 2 C8 C 0.8407(9) 0.7118(9) 0.4933(3) 0.039(2) Uani 1 1 d D U . . . 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 Ho1 0.0322(4) 0.0324(4) 0.0246(4) -0.0058(2) -0.0050(2) 0.0190(3) F1 0.033(2) 0.033(2) 0.047(4) 0.000 0.000 0.0166(12) F2 0.033(2) 0.033(2) 0.047(4) 0.000 0.000 0.0166(12) O1 0.034(4) 0.036(4) 0.032(4) -0.008(3) -0.001(3) 0.013(4) O2 0.031(4) 0.034(4) 0.027(4) -0.003(3) 0.005(3) 0.014(3) O3 0.031(4) 0.035(4) 0.038(4) 0.005(4) -0.006(3) 0.015(3) O4 0.043(4) 0.032(4) 0.048(4) -0.004(3) -0.003(4) 0.013(3) O5 0.033(2) 0.033(2) 0.047(4) 0.000 0.000 0.0166(12) N1A 0.028(5) 0.040(8) 0.029(7) -0.005(6) -0.002(5) 0.017(5) N1B 0.029(5) 0.041(7) 0.031(7) -0.007(6) -0.001(5) 0.017(5) C1 0.031(4) 0.033(4) 0.025(4) 0.003(3) 0.006(3) 0.014(3) C2A 0.028(4) 0.033(6) 0.030(5) -0.002(4) 0.002(3) 0.015(4) C2B 0.028(4) 0.034(5) 0.030(5) -0.001(4) 0.001(4) 0.015(4) C3A 0.024(4) 0.034(6) 0.029(5) -0.005(5) -0.002(4) 0.015(4) C3B 0.026(4) 0.034(6) 0.028(5) -0.004(5) -0.003(4) 0.015(4) C4A 0.028(4) 0.036(6) 0.030(5) -0.004(5) 0.000(4) 0.016(4) C4B 0.028(4) 0.037(6) 0.030(5) -0.006(5) -0.002(4) 0.015(4) C5A 0.031(4) 0.035(6) 0.032(5) -0.003(5) -0.001(4) 0.014(4) C5B 0.031(4) 0.037(6) 0.034(5) -0.005(5) -0.002(4) 0.014(4) C6A 0.033(4) 0.034(5) 0.036(5) -0.002(5) 0.001(4) 0.013(4) C6B 0.032(4) 0.034(6) 0.038(5) -0.002(5) 0.000(4) 0.014(4) C7A 0.029(4) 0.033(6) 0.035(5) -0.001(5) 0.001(4) 0.014(4) C7B 0.029(4) 0.032(6) 0.036(5) 0.000(5) 0.000(4) 0.015(4) C8 0.033(4) 0.035(4) 0.043(4) -0.005(3) -0.004(3) 0.013(3) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' 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 F1 Ho1 O4 140.3(3) . . ? O4 Ho1 O2 131.5(4) . 34_665 ? F1 Ho1 O1 79.7(4) . 36 ? O4 Ho1 O1 82.7(4) . 36 ? O2 Ho1 O1 79.5(3) 34_665 36 ? F1 Ho1 F2 95.6(4) . 20_566 ? O4 Ho1 F2 75.1(3) . 20_566 ? O2 Ho1 F2 140.5(3) 34_665 20_566 ? O1 Ho1 F2 138.7(3) 36 20_566 ? O4 Ho1 F2 77.9(3) . . ? O2 Ho1 F2 139.2(3) 34_665 . ? O1 Ho1 F2 77.4(3) 36 . ? F2 Ho1 F2 64.2(3) 20_566 . ? O4 Ho1 O5 77.9(3) . . ? O2 Ho1 O5 139.2(3) 34_665 . ? O1 Ho1 O5 77.4(3) 36 . ? F1 Ho1 O3 135.3(2) . 20_566 ? O4 Ho1 O3 81.6(4) . 20_566 ? O2 Ho1 O3 77.8(3) 34_665 20_566 ? O1 Ho1 O3 131.9(3) 36 20_566 ? F2 Ho1 O3 79.1(3) 20_566 20_566 ? F2 Ho1 O3 141.3(3) . 20_566 ? O5 Ho1 O3 141.3(3) . 20_566 ? O4 Ho1 F2 135.7(3) . 3_675 ? O2 Ho1 F2 79.1(3) 34_665 3_675 ? O1 Ho1 F2 140.2(3) 36 3_675 ? F2 Ho1 F2 64.1(3) 20_566 3_675 ? F2 Ho1 F2 98.2(4) . 3_675 ? O3 Ho1 F2 74.7(3) 20_566 3_675 ? O4 Ho1 Ho1 108.6(3) . 2_765 ? O2 Ho1 Ho1 106.2(2) 34_665 2_765 ? O1 Ho1 Ho1 68.9(2) 36 2_765 ? F2 Ho1 Ho1 85.6(2) 20_566 2_765 ? F2 Ho1 Ho1 33.7(2) . 2_765 ? O3 Ho1 Ho1 158.8(2) 20_566 2_765 ? F2 Ho1 Ho1 85.5(2) 3_675 2_765 ? F1 Ho1 Ho1 31.70(11) . 3_675 ? O4 Ho1 Ho1 158.6(3) . 3_675 ? O2 Ho1 Ho1 69.7(2) 34_665 3_675 ? O1 Ho1 Ho1 107.1(3) 36 3_675 ? F2 Ho1 Ho1 85.5(2) 20_566 3_675 ? F2 Ho1 Ho1 85.6(2) . 3_675 ? O5 Ho1 Ho1 85.6(2) . 3_675 ? O3 Ho1 Ho1 103.8(2) 20_566 3_675 ? F2 Ho1 Ho1 33.5(2) 3_675 3_675 ? Ho1 Ho1 Ho1 60.0 2_765 3_675 ? F1 Ho1 Ho1 82.6(3) . 21_656 ? O4 Ho1 Ho1 68.8(3) . 21_656 ? O2 Ho1 Ho1 159.7(2) 34_665 21_656 ? O1 Ho1 Ho1 106.6(2) 36 21_656 ? F2 Ho1 Ho1 32.7(2) 20_566 21_656 ? F2 Ho1 Ho1 32.3(2) . 21_656 ? O5 Ho1 Ho1 32.3(2) . 21_656 ? O3 Ho1 Ho1 109.4(2) 20_566 21_656 ? F2 Ho1 Ho1 84.5(2) 3_675 21_656 ? Ho1 Ho1 Ho1 60.296(10) 2_765 21_656 ? Ho1 Ho1 Ho1 90.0 3_675 21_656 ? Ho1 F1 Ho1 116.6(2) . 2_765 ? Ho1 F1 Ho1 116.6(2) . 3_675 ? Ho1 F1 Ho1 116.6(2) 2_765 3_675 ? Ho1 F2 Ho1 115.3(3) 21_656 . ? Ho1 F2 Ho1 114.9(4) 21_656 2_765 ? Ho1 F2 Ho1 112.8(4) . 2_765 ? C1 O1 Ho1 136.6(9) . 30_455 ? C1 O2 Ho1 135.6(9) . 28_665 ? C8 O3 Ho1 129.1(9) . 21_656 ? C8 O4 Ho1 130.4(9) . . ? Ho1 O5 Ho1 115.3(3) 21_656 . ? Ho1 O5 Ho1 114.9(4) 21_656 2_765 ? Ho1 O5 Ho1 112.8(4) . 2_765 ? N1A N1A C4A 110(2) 19_666 . ? N1B N1B C4B 115(2) 19_666 . ? O1 C1 O2 129.0(13) . . ? O1 C1 C2B 116.8(14) . . ? O2 C1 C2B 114.1(14) . . ? O1 C1 C2A 117.3(13) . . ? O2 C1 C2A 113.5(14) . . ? C7A C2A C3A 120.3(17) . . ? C7A C2A C1 120.7(16) . . ? C3A C2A C1 119.0(16) . . ? C7B C2B C3B 119.9(17) . . ? C7B C2B C1 121.5(16) . . ? C3B C2B C1 118.5(16) . . ? C2A C3A C4A 118.0(17) . . ? C2A C3A H3A 121.0 . . ? C4A C3A H3A 121.0 . . ? C2B C3B C4B 119.4(17) . . ? C2B C3B H3B 120.3 . . ? C4B C3B H3B 120.3 . . ? C5A C4A N1A 118.5(17) . . ? C5A C4A C3A 119.8(18) . . ? N1A C4A C3A 121.5(18) . . ? C5B C4B N1B 118.4(17) . . ? C5B C4B C3B 119.6(17) . . ? N1B C4B C3B 121.8(17) . . ? C4A C5A C6A 123.0(18) . . ? C4A C5A H5A 118.5 . . ? C6A C5A H5A 118.5 . . ? C4B C5B C6B 121.2(18) . . ? C4B C5B H5B 119.4 . . ? C6B C5B H5B 119.4 . . ? C7A C6A C5A 117.1(17) . . ? C7A C6A C8 122.0(17) . . ? C5A C6A C8 120.8(18) . . ? C7B C6B C5B 119.4(17) . . ? C7B C6B C8 122.0(17) . . ? C5B C6B C8 118.6(17) . . ? C2A C7A C6A 121.6(18) . . ? C2A C7A H7A 119.2 . . ? C6A C7A H7A 119.2 . . ? C2B C7B C6B 120.1(17) . . ? C2B C7B H7B 120.0 . . ? C6B C7B H7B 120.0 . . ? O3 C8 O4 125.5(13) . . ? O3 C8 C6B 117.4(14) . . ? O4 C8 C6B 117.0(14) . . ? O3 C8 C6A 119.4(15) . . ? O4 C8 C6A 114.7(15) . . ? 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 Ho1 F1 2.279(3) . ? Ho1 O4 2.290(10) . ? Ho1 O2 2.295(8) 34_665 ? Ho1 O1 2.306(9) 36 ? Ho1 F2 2.309(9) 20_566 ? Ho1 F2 2.322(8) . ? Ho1 O5 2.322(8) . ? Ho1 O3 2.330(9) 20_566 ? Ho1 F2 2.332(8) 3_675 ? Ho1 Ho1 3.8774(11) 2_765 ? Ho1 Ho1 3.8774(11) 3_675 ? Ho1 Ho1 3.9123(11) 21_656 ? O1 C1 1.246(16) . ? O2 C1 1.251(16) . ? O3 C8 1.262(17) . ? O4 C8 1.277(17) . ? N1A N1A 1.34(3) 19_666 ? N1A C4A 1.42(2) . ? N1B N1B 1.35(3) 19_666 ? N1B C4B 1.41(2) . ? C1 C2B 1.54(2) . ? C1 C2A 1.55(2) . ? C2A C7A 1.38(2) . ? C2A C3A 1.42(2) . ? C2B C7B 1.38(2) . ? C2B C3B 1.41(2) . ? C3A C4A 1.42(2) . ? C3A H3A 0.9500 . ? C3B C4B 1.42(2) . ? C3B H3B 0.9500 . ? C4A C5A 1.36(2) . ? C4B C5B 1.36(2) . ? C5A C6A 1.41(2) . ? C5A H5A 0.9500 . ? C5B C6B 1.41(2) . ? C5B H5B 0.9500 . ? C6A C7A 1.40(2) . ? C6A C8 1.49(2) . ? C6B C7B 1.40(2) . ? C6B C8 1.49(2) . ? C7A H7A 0.9500 . ? C7B H7B 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ho1 O1 C1 O2 4(2) 30_455 . . . ? Ho1 O1 C1 C2B -180(2) 30_455 . . . ? Ho1 O1 C1 C2A -170(2) 30_455 . . . ? Ho1 O2 C1 O1 1(2) 28_665 . . . ? Ho1 O2 C1 C2B -176(2) 28_665 . . . ? Ho1 O2 C1 C2A 175(2) 28_665 . . . ? O1 C1 C2A C7A -169(3) . . . . ? O2 C1 C2A C7A 16(4) . . . . ? O1 C1 C2A C3A 12(5) . . . . ? O2 C1 C2A C3A -163(3) . . . . ? O1 C1 C2B C7B -168(3) . . . . ? O2 C1 C2B C7B 9(4) . . . . ? O1 C1 C2B C3B 11(4) . . . . ? O2 C1 C2B C3B -172(3) . . . . ? C7A C2A C3A C4A 6(5) . . . . ? C1 C2A C3A C4A -175(3) . . . . ? C7B C2B C3B C4B -5(5) . . . . ? C1 C2B C3B C4B 176(3) . . . . ? N1A N1A C4A C5A 151(4) 19_666 . . . ? N1A N1A C4A C3A -35(5) 19_666 . . . ? C2A C3A C4A C5A -5(5) . . . . ? C2A C3A C4A N1A -179(3) . . . . ? N1B N1B C4B C5B -150(4) 19_666 . . . ? N1B N1B C4B C3B 25(5) 19_666 . . . ? C2B C3B C4B C5B 0(5) . . . . ? C2B C3B C4B N1B -175(3) . . . . ? N1A C4A C5A C6A 177(3) . . . . ? C3A C4A C5A C6A 3(5) . . . . ? N1B C4B C5B C6B 177(3) . . . . ? C3B C4B C5B C6B 2(5) . . . . ? C4A C5A C6A C7A -2(6) . . . . ? C4A C5A C6A C8 174(3) . . . . ? C4B C5B C6B C7B 1(5) . . . . ? C4B C5B C6B C8 -179(3) . . . . ? C3A C2A C7A C6A -5(6) . . . . ? C1 C2A C7A C6A 176(4) . . . . ? C5A C6A C7A C2A 3(6) . . . . ? C8 C6A C7A C2A -173(4) . . . . ? C3B C2B C7B C6B 8(6) . . . . ? C1 C2B C7B C6B -174(4) . . . . ? C5B C6B C7B C2B -6(6) . . . . ? C8 C6B C7B C2B 174(4) . . . . ? Ho1 O3 C8 O4 -51(2) 21_656 . . . ? Ho1 O3 C8 C6B 126(2) 21_656 . . . ? Ho1 O3 C8 C6A 136(3) 21_656 . . . ? Ho1 O4 C8 O3 55(2) . . . . ? Ho1 O4 C8 C6B -122(2) . . . . ? Ho1 O4 C8 C6A -132(2) . . . . ? C7B C6B C8 O3 10(5) . . . . ? C5B C6B C8 O3 -170(3) . . . . ? C7B C6B C8 O4 -172(3) . . . . ? C5B C6B C8 O4 8(4) . . . . ? C7A C6A C8 O3 1(5) . . . . ? C5A C6A C8 O3 -175(3) . . . . ? C7A C6A C8 O4 -172(3) . . . . ? C5A C6A C8 O4 11(5) . . . . ?