#------------------------------------------------------------------------------ #$Date: 2024-09-06 02:44:29 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294460 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572151.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_1572151 loop_ _publ_author_name 'Tay, Hui Min' 'Docker, Andrew' 'Hua, Carol' 'Beer, Paul D.' _publ_section_title ; Selective sodium halide over potassium halide binding and extraction by a heteroditopic halogen bonding [2]catenane. ; _journal_issue 32 _journal_name_full 'Chemical science' _journal_page_first 13074 _journal_page_last 13081 _journal_paper_doi 10.1039/d4sc03381g _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C58 H68 I2 N6 Na O9, I [+ solvents]' _chemical_formula_sum 'C58 H68 I3 N6 Na O9' _chemical_formula_weight 1396.87 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-04-15 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-04-15 deposited with the CCDC. 2024-07-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.995(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.3809(4) _cell_length_b 11.8823(2) _cell_length_c 26.6796(5) _cell_measurement_reflns_used 22699 _cell_measurement_temperature 150.0(2) _cell_measurement_theta_max 75.9200 _cell_measurement_theta_min 4.0380 _cell_volume 6653.6(2) _computing_cell_refinement 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.15 _diffrn_detector_area_resol_mean 10.4102 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -3.00 26.00 1.00 4.00 -- -42.41 19.00 -90.00 29 2 \w -22.00 3.00 1.00 4.00 -- -42.41 38.00-150.00 25 3 \w 2.00 35.00 1.00 4.00 -- -42.41 19.00 0.00 33 4 \w -112.00 -61.00 1.00 4.00 -- -42.41 178.00-180.00 51 5 \w -5.00 36.00 1.00 4.00 -- -42.41 19.00 -30.00 41 6 \w -27.00 28.00 1.00 4.00 -- -42.41 57.00-150.00 55 7 \w -5.00 36.00 1.00 4.00 -- -42.41 19.00 120.00 41 8 \w 43.00 72.00 1.00 17.50 -- 111.00 -45.00 -90.00 29 9 \w 52.00 96.00 1.00 17.50 -- 111.00 -77.00-150.00 44 10 \w 40.00 69.00 1.00 17.50 -- 111.00 -45.00 -60.00 29 11 \w 121.00 152.00 1.00 17.50 -- 111.00 15.00 -30.00 31 12 \w 66.00 93.00 1.00 17.50 -- 111.00 15.00 90.00 27 13 \w 71.00 98.00 1.00 17.50 -- 111.00-125.00 0.00 27 14 \w 41.00 71.00 1.00 17.50 -- 111.00 -45.00-120.00 30 15 \w 104.00 172.00 1.00 17.50 -- 111.00 77.00 -30.00 68 16 \w 40.00 69.00 1.00 17.50 -- 111.00 -45.00 30.00 29 17 \w 49.00 74.00 1.00 17.50 -- 111.00 -61.00 -90.00 25 18 \w 40.00 69.00 1.00 17.50 -- 111.00 -45.00-150.00 29 19 \w 51.00 106.00 1.00 17.50 -- 111.00 -96.00-149.00 55 20 \w 67.00 96.00 1.00 17.50 -- 111.00 15.00 -30.00 29 21 \w 40.00 65.00 1.00 17.50 -- 111.00 -45.00 -30.00 25 22 \w 71.00 108.00 1.00 17.50 -- 111.00-125.00 -30.00 37 23 \w 136.00 161.00 1.00 17.50 -- 111.00 77.00 -60.00 25 24 \w 111.00 160.00 1.00 17.50 -- 111.00 77.00-150.00 49 25 \w 40.00 72.00 1.00 17.50 -- 111.00 -45.00-180.00 32 26 \w 137.00 169.00 1.00 17.50 -- 111.00 15.00 90.00 32 27 \w 44.00 71.00 1.00 17.50 -- 111.00 -45.00 120.00 27 28 \w 57.00 89.00 1.00 17.50 -- 111.00 -61.00-150.00 32 29 \w 112.00 175.00 1.00 17.50 -- 111.00 77.00 -90.00 63 30 \w -4.00 31.00 1.00 4.00 -- -42.41 19.00 60.00 35 31 \w 6.00 33.00 1.00 4.00 -- -42.41 19.00 -90.00 27 32 \w -22.00 3.00 1.00 4.00 -- -42.41 38.00-180.00 25 33 \w -1.00 24.00 1.00 4.00 -- -42.41 19.00 30.00 25 34 \w 78.00 129.00 1.00 4.00 -- 42.41 178.00 60.00 51 35 \w 102.00 129.00 1.00 4.00 -- 42.41 178.00-180.00 27 36 \w 63.00 128.00 1.00 4.00 -- 42.41-178.00-150.00 65 37 \w 41.00 69.00 1.00 17.50 -- 111.00-125.00 150.00 28 38 \w 73.00 112.00 1.00 17.50 -- 111.00-125.00 120.00 39 39 \w 70.00 110.00 1.00 17.50 -- 111.00-115.00-159.99 40 40 \w 89.00 159.00 1.00 17.50 -- 111.00 45.00-150.00 70 41 \w 130.00 158.00 1.00 17.50 -- 111.00 45.00 -90.00 28 42 \w 53.00 92.00 1.00 17.50 -- 111.00 -61.00 90.00 39 43 \w 51.00 78.00 1.00 17.50 -- 111.00-125.00 -90.00 27 44 \w 79.00 106.00 1.00 17.50 -- 111.00 -95.00 0.00 27 45 \w 45.00 84.00 1.00 17.50 -- 111.00 -77.00 90.00 39 46 \w 132.00 161.00 1.00 17.50 -- 111.00 61.00 30.00 29 47 \w 153.00 178.00 1.00 17.50 -- 111.00 30.00 0.00 25 48 \w 52.00 90.00 1.00 17.50 -- 111.00 -61.00 -30.00 38 49 \w 102.00 127.00 1.00 17.50 -- 111.00 -77.00 90.00 25 50 \w 100.00 144.00 1.00 17.50 -- 111.00 30.00 150.00 44 51 \w 80.00 112.00 1.00 17.50 -- 111.00-125.00 30.00 32 52 \w 91.00 128.00 1.00 17.50 -- 111.00 30.00 0.00 37 53 \w 43.00 109.00 1.00 17.50 -- 111.00-125.00 90.00 66 54 \w 86.00 111.00 1.00 17.50 -- 111.00-125.00 150.00 25 55 \w 99.00 125.00 1.00 17.50 -- 111.00 61.00 30.00 26 56 \w 103.00 133.00 1.00 17.50 -- 111.00 30.00-180.00 30 57 \w 85.00 112.00 1.00 17.50 -- 111.00-125.00-180.00 27 58 \w 97.00 124.00 1.00 17.50 -- 111.00-140.00 -36.17 27 59 \w 90.00 116.00 1.00 17.50 -- 111.00-129.00 -0.49 26 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0755 _diffrn_reflns_av_unetI/netI 0.0454 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 83698 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.447 _diffrn_reflns_theta_min 3.375 _exptl_absorpt_coefficient_mu 11.559 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.15359 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.394 _exptl_crystal_description needle _exptl_crystal_F_000 2800 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.180 _refine_diff_density_min -0.700 _refine_diff_density_rms 0.100 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 629 _refine_ls_number_reflns 13822 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.0689 _refine_ls_R_factor_gt 0.0487 _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^)+(0.0591P)^2^+14.4376P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1202 _refine_ls_wR_factor_ref 0.1385 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10393 _reflns_number_total 13822 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03381g2.cif _cod_data_source_block 011hmt23_auto _cod_depositor_comments 'Adding full bibliography for 1572151.cif.' _cod_database_code 1572151 _shelx_shelxl_version_number 2019/3 _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 0.655 _shelx_estimated_absorpt_t_min 0.119 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C62-O8 1.4 with sigma of 0.02 C51-O11 1.4 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C49) = Uanis(O9) = Uanis(C60) = Uanis(C48) = Uanis(O7) = Uanis(C47) = Uanis(C61) = Uanis(C50) = Uanis(O8) = Uanis(O11) = Uanis(C51) = Uanis(C62) = Uanis(C63) = Uanis(C52) = Uanis(O10) = Uanis(O15) = Uanis(C53) = Uanis(C64) Uanis(C1) = Uanis(C2) = Uanis(C4) = Uanis(C3) Uanis(C54) = Uanis(C55) = Uanis(C56) = Uanis(C58) = Uanis(C57) = Uanis(C59) 4. Others Sof(O10)=Sof(O7)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)= Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(O8)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C51)= Sof(H51A)=Sof(H51B)=Sof(C50)=Sof(H50A)=Sof(H50B)=1-FVAR(1) Sof(O11)=Sof(O9)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C60)=Sof(H60A)=Sof(H60B)= Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(O15)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)= Sof(H63A)=Sof(H63B)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1) 5.a Secondary CH2 refined with riding coordinates: C13(H13A,H13B), C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A, H24B), C39(H39A,H39B), C25(H25A,H25B), C40(H40A,H40B), C32(H32A,H32B), C37(H37A,H37B), C38(H38A,H38B), C36(H36A,H36B), C20(H20A,H20B), C52(H52A,H52B), C35(H35A,H35B), C53(H53A,H53B), C47(H47A,H47B), C48(H48A,H48B), C51(H51A, H51B), C50(H50A,H50B), C61(H61A,H61B), C60(H60A,H60B), C64(H64A,H64B), C62(H62A,H62B), C63(H63A,H63B), C49(H49A,H49B) 5.b Aromatic/amide H refined with riding coordinates: C8(H8), C10(H10), C6(H6), C18(H18), C15(H15), C16(H16), C19(H19), C27(H27), C31(H31), C28(H28), C42(H42), C46(H46), C59(H59), C30(H30), C55(H55), C45(H45), C58(H58), C43(H43), C56(H56) 5.c Idealised Me refined as rotating group: C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 011hmt23_auto_a.res in P2(1)/n 011hmt23_auto.res created by SHELXL-2019/3 at 11:44:23 on 15-Apr-2024 REM Old TITL 011hmt23_auto in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.157, Rweak 0.020, Alpha 0.036 REM 0.354 for 688 systematic absences, Orientation as input REM Formula found by SHELXT: C66 N8 O7 I3 CELL 1.54184 21.3809 11.8823 26.6796 90 100.995 90 ZERR 4 0.0004 0.0002 0.0005 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H I N Na O UNIT 232 272 12 24 4 36 EADP C49 O9 C60 C48 O7 C47 C61 C50 O8 O11 C51 C62 C63 C52 O10 O15 C53 C64 EADP C1 C2 C4 C3 DFIX 1.4 C62 O8 DFIX 1.4 C51 O11 EADP C54 C55 C56 C58 C57 C59 L.S. 10 PLAN 25 SIZE 0.04 0.07 0.32 TEMP -123 CONF BOND list 4 MORE -1 BOND $H ABIN fmap 2 53 acta OMIT 2 0 0 REM REM REM WGHT 0.059100 14.437599 FVAR 0.19533 0.50963 I1 3 0.818862 0.201946 0.438728 11.00000 0.04801 0.04520 = 0.04990 -0.00415 0.01888 -0.00352 I2 3 0.648347 0.095542 0.452207 11.00000 0.05491 0.04974 = 0.05491 -0.01042 0.02317 -0.00822 I3 3 0.728827 0.006028 0.358607 11.00000 0.06934 0.05384 = 0.06493 -0.01560 0.03264 -0.00881 NA1 5 0.592892 0.577236 0.308880 11.00000 0.05161 0.05892 = 0.05051 0.00688 0.01442 -0.00060 O2 6 0.549451 0.621371 0.225459 11.00000 0.06554 0.05494 = 0.04768 -0.00303 0.01303 0.00218 O3 6 0.679461 0.632089 0.263861 11.00000 0.05428 0.04671 = 0.06251 0.01217 0.01894 0.00067 O1 6 0.481469 0.508853 0.286674 11.00000 0.05039 0.07271 = 0.06650 0.00498 0.01686 0.00479 O6 6 0.566795 0.760455 0.360289 11.00000 0.06411 0.07789 = 0.07110 -0.01780 0.02846 -0.01003 O4 6 0.635473 0.388488 0.328971 11.00000 0.05210 0.05903 = 0.09442 0.02181 0.01921 0.00974 O5 6 0.634426 0.566278 0.396387 11.00000 0.06223 0.09440 = 0.05581 0.01039 0.01750 -0.00701 N3 4 0.901356 0.403335 0.478670 11.00000 0.05418 0.05555 = 0.04277 -0.00159 0.01161 -0.01279 N4 4 0.544258 0.163943 0.509263 11.00000 0.04969 0.07898 = 0.04788 -0.00446 0.02191 -0.00854 N1 4 0.888114 0.446876 0.553906 11.00000 0.06805 0.06677 = 0.05185 -0.00343 0.01449 -0.02182 N2 4 0.920027 0.473315 0.518281 11.00000 0.06693 0.06675 = 0.05409 -0.00205 0.01538 -0.02335 N6 4 0.585460 0.245296 0.580205 11.00000 0.05732 0.08893 = 0.05056 -0.00564 0.02207 0.00465 C33 1 0.607523 0.168982 0.510159 11.00000 0.05127 0.05581 = 0.04964 -0.00560 0.02527 -0.00414 C8 1 0.741584 0.282706 0.545104 11.00000 0.04068 0.03311 = 0.06039 -0.00881 0.02165 -0.00540 AFIX 43 H8 2 0.729151 0.279599 0.508994 11.00000 -1.20000 AFIX 0 C9 1 0.698958 0.252283 0.577972 11.00000 0.05244 0.04238 = 0.05058 0.00217 0.02196 0.00309 C14 1 0.868798 0.490169 0.394396 11.00000 0.04683 0.04637 = 0.05017 0.00171 0.02309 -0.01081 N5 4 0.531116 0.213013 0.552532 11.00000 0.05602 0.10427 = 0.05713 -0.01021 0.02527 0.00208 C12 1 0.856775 0.330481 0.488944 11.00000 0.04630 0.04744 = 0.04514 -0.00052 0.01121 -0.00809 C11 1 0.847747 0.359729 0.537088 11.00000 0.05237 0.05312 = 0.04558 -0.00238 0.00997 -0.01159 C10 1 0.718236 0.257635 0.630594 11.00000 0.05787 0.04664 = 0.05219 -0.00438 0.02430 -0.00101 AFIX 43 H10 2 0.688874 0.236457 0.651511 11.00000 -1.20000 AFIX 0 C6 1 0.820939 0.322966 0.622064 11.00000 0.05201 0.05193 = 0.05094 0.00004 0.01414 -0.00598 AFIX 43 H6 2 0.862630 0.347694 0.636858 11.00000 -1.20000 AFIX 0 C13 1 0.919912 0.426103 0.429778 11.00000 0.04432 0.05241 = 0.05089 -0.00028 0.01731 -0.00840 AFIX 23 H13A 2 0.928130 0.354037 0.413571 11.00000 -1.20000 H13B 2 0.959871 0.470372 0.435626 11.00000 -1.20000 AFIX 0 C5 1 0.779202 0.292986 0.654070 11.00000 0.06302 0.04377 = 0.04850 0.00091 0.02136 0.00529 C18 1 0.811546 0.527426 0.309053 11.00000 0.06600 0.06265 = 0.06259 0.00599 0.01180 -0.01029 AFIX 43 H18 2 0.804088 0.509629 0.273698 11.00000 -1.20000 AFIX 0 C7 1 0.803463 0.317821 0.569086 11.00000 0.06206 0.04322 = 0.04604 -0.00135 0.01867 -0.00221 C15 1 0.834835 0.576283 0.411944 11.00000 0.06904 0.06642 = 0.05642 -0.00521 0.02855 -0.00773 AFIX 43 H15 2 0.842132 0.593863 0.447318 11.00000 -1.20000 AFIX 0 C34 1 0.633501 0.220379 0.555665 11.00000 0.05255 0.05682 = 0.04913 -0.00192 0.02434 -0.00344 C22 1 0.592746 0.640835 0.192433 11.00000 0.08144 0.05505 = 0.04190 0.00241 0.01786 0.00848 AFIX 23 H22A 2 0.572297 0.687485 0.163107 11.00000 -1.20000 H22B 2 0.605627 0.568389 0.179130 11.00000 -1.20000 AFIX 0 C16 1 0.790085 0.636897 0.377727 11.00000 0.06304 0.05431 = 0.08985 0.00241 0.02514 0.00506 AFIX 43 H16 2 0.766910 0.695341 0.390248 11.00000 -1.20000 AFIX 0 C26 1 0.458282 0.420009 0.361973 11.00000 0.04345 0.07361 = 0.06767 -0.00330 0.01889 -0.00577 C19 1 0.855643 0.465547 0.342986 11.00000 0.05556 0.05374 = 0.05456 -0.00564 0.01701 -0.00615 AFIX 43 H19 2 0.877248 0.404870 0.330516 11.00000 -1.20000 AFIX 0 C1 1 0.798187 0.299250 0.712935 11.00000 0.09599 0.08905 = 0.05895 0.00137 0.01760 0.00254 C17 1 0.778497 0.614275 0.326034 11.00000 0.05354 0.05744 = 0.07374 0.01598 0.00663 -0.01435 C41 1 0.505400 0.878223 0.296519 11.00000 0.07726 0.04437 = 0.08609 -0.01252 0.04258 -0.00515 C21 1 0.649419 0.699691 0.221351 11.00000 0.07026 0.05523 = 0.06049 0.01676 0.02555 0.00501 AFIX 23 H21A 2 0.680031 0.714613 0.198592 11.00000 -1.20000 H21B 2 0.636414 0.772827 0.233899 11.00000 -1.20000 AFIX 0 C23 1 0.496135 0.553946 0.203150 11.00000 0.06251 0.07118 = 0.06109 -0.01257 0.00358 0.00191 AFIX 23 H23A 2 0.510255 0.476385 0.197542 11.00000 -1.20000 H23B 2 0.475550 0.585785 0.169778 11.00000 -1.20000 AFIX 0 C29 1 0.480210 0.237532 0.429458 11.00000 0.04676 0.07311 = 0.05767 -0.00720 0.01975 -0.01030 C27 1 0.472980 0.313965 0.345207 11.00000 0.05946 0.07796 = 0.05428 -0.00933 0.01492 0.00228 AFIX 43 H27 2 0.475363 0.302853 0.310359 11.00000 -1.20000 AFIX 0 C31 1 0.456331 0.434145 0.412981 11.00000 0.06590 0.07130 = 0.06968 -0.01912 0.02576 -0.00654 AFIX 43 H31 2 0.447653 0.506386 0.425298 11.00000 -1.20000 AFIX 0 C24 1 0.450541 0.552622 0.238504 11.00000 0.05507 0.07634 = 0.07870 -0.00285 0.00540 0.00455 AFIX 23 H24A 2 0.435163 0.629924 0.242883 11.00000 -1.20000 H24B 2 0.413344 0.505159 0.224227 11.00000 -1.20000 AFIX 0 C28 1 0.484036 0.225457 0.378779 11.00000 0.06518 0.06458 = 0.06181 -0.00964 0.01819 -0.00026 AFIX 43 H28 2 0.494602 0.154001 0.366756 11.00000 -1.20000 AFIX 0 C42 1 0.529021 0.911841 0.253991 11.00000 0.08227 0.05519 = 0.10766 -0.00246 0.05670 -0.00467 AFIX 43 H42 2 0.571277 0.940065 0.258246 11.00000 -1.20000 AFIX 0 PART 1 O10 6 0.494504 0.306376 0.067528 -21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 PART 0 C46 1 0.442126 0.845189 0.289181 11.00000 0.08434 0.07110 = 0.08992 0.00568 0.04673 -0.00943 AFIX 43 H46 2 0.423526 0.827225 0.317798 11.00000 -1.20000 AFIX 0 C59 1 0.602598 0.333137 0.155885 11.00000 0.07044 0.05972 = 0.13888 -0.01336 0.03724 0.01177 AFIX 43 H59 2 0.615341 0.369673 0.127789 11.00000 -1.20000 AFIX 0 C30 1 0.466865 0.344328 0.446216 11.00000 0.08058 0.07857 = 0.06240 -0.01577 0.02823 -0.01573 AFIX 43 H30 2 0.464992 0.355453 0.481161 11.00000 -1.20000 AFIX 0 C55 1 0.536627 0.209147 0.192170 11.00000 0.07044 0.05972 = 0.13888 -0.01336 0.03724 0.01177 AFIX 43 H55 2 0.501500 0.159004 0.189163 11.00000 -1.20000 AFIX 0 C39 1 0.606982 0.756417 0.409298 11.00000 0.06517 0.10469 = 0.06964 -0.02695 0.03070 -0.02022 AFIX 23 H39A 2 0.590942 0.808654 0.432855 11.00000 -1.20000 H39B 2 0.650730 0.779692 0.406763 11.00000 -1.20000 AFIX 0 C45 1 0.406633 0.838365 0.241416 11.00000 0.09032 0.07152 = 0.09496 0.01447 0.01605 -0.01129 AFIX 43 H45 2 0.363682 0.813672 0.237146 11.00000 -1.20000 AFIX 0 C25 1 0.441960 0.515009 0.324476 11.00000 0.05656 0.07880 = 0.08529 -0.00220 0.02755 0.01201 AFIX 23 H25A 2 0.396554 0.509984 0.307739 11.00000 -1.20000 H25B 2 0.448719 0.587954 0.342633 11.00000 -1.20000 AFIX 0 C40 1 0.547338 0.875364 0.347968 11.00000 0.07842 0.06442 = 0.12211 -0.00988 0.04680 -0.00602 AFIX 23 H40A 2 0.585322 0.923103 0.348117 11.00000 -1.20000 H40B 2 0.524054 0.905123 0.373833 11.00000 -1.20000 AFIX 0 C54 1 0.550537 0.259942 0.146990 11.00000 0.07044 0.05972 = 0.13888 -0.01336 0.03724 0.01177 C58 1 0.635321 0.353118 0.203789 11.00000 0.07044 0.05972 = 0.13888 -0.01336 0.03724 0.01177 AFIX 43 H58 2 0.669706 0.405041 0.207841 11.00000 -1.20000 AFIX 0 C32 1 0.492218 0.140555 0.466404 11.00000 0.04894 0.09235 = 0.05393 -0.00132 0.01795 -0.02179 AFIX 23 H32A 2 0.452898 0.124666 0.479631 11.00000 -1.20000 H32B 2 0.502732 0.072620 0.448184 11.00000 -1.20000 AFIX 0 PART 1 O7 6 0.449736 0.774679 0.120290 -21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 PART 0 C37 1 0.641272 0.452654 0.414398 11.00000 0.07890 0.10393 = 0.07440 0.04061 0.00628 -0.01145 AFIX 23 H37A 2 0.598976 0.419667 0.415280 11.00000 -1.20000 H37B 2 0.667261 0.450269 0.449318 11.00000 -1.20000 AFIX 0 C43 1 0.493022 0.905213 0.206527 11.00000 0.10880 0.06062 = 0.09406 0.00745 0.05369 0.00173 AFIX 43 H43 2 0.510871 0.927898 0.178131 11.00000 -1.20000 AFIX 0 C38 1 0.607615 0.640815 0.428911 11.00000 0.06716 0.13922 = 0.05548 -0.01350 0.02415 -0.02173 AFIX 23 H38A 2 0.633162 0.637747 0.463979 11.00000 -1.20000 H38B 2 0.563611 0.616900 0.430253 11.00000 -1.20000 AFIX 0 C57 1 0.621827 0.303125 0.246524 11.00000 0.07044 0.05972 = 0.13888 -0.01336 0.03724 0.01177 C36 1 0.673347 0.388248 0.378432 11.00000 0.05861 0.06533 = 0.11603 0.03824 0.00595 -0.00081 AFIX 23 H36A 2 0.715266 0.422635 0.377431 11.00000 -1.20000 H36B 2 0.680635 0.309763 0.390601 11.00000 -1.20000 AFIX 0 C44 1 0.431476 0.866640 0.198304 11.00000 0.12292 0.05480 = 0.08739 0.02013 0.02583 0.01551 C56 1 0.572999 0.230676 0.240831 11.00000 0.07044 0.05972 = 0.13888 -0.01336 0.03724 0.01177 AFIX 43 H56 2 0.562933 0.193691 0.269852 11.00000 -1.20000 AFIX 0 C4 1 0.789136 0.184216 0.735409 11.00000 0.09599 0.08905 = 0.05895 0.00137 0.01760 0.00254 AFIX 137 H4A 2 0.812928 0.127776 0.719886 11.00000 -1.50000 H4B 2 0.743761 0.164760 0.728446 11.00000 -1.50000 H4C 2 0.804882 0.185931 0.772388 11.00000 -1.50000 AFIX 0 C20 1 0.735145 0.689052 0.289214 11.00000 0.07478 0.06442 = 0.13195 0.03527 -0.01506 -0.01833 AFIX 23 H20A 2 0.722370 0.754324 0.308019 11.00000 -1.20000 H20B 2 0.758774 0.718063 0.263424 11.00000 -1.20000 AFIX 0 C2 1 0.866660 0.334097 0.731251 11.00000 0.09599 0.08905 = 0.05895 0.00137 0.01760 0.00254 AFIX 137 H2A 2 0.875135 0.341560 0.768515 11.00000 -1.50000 H2B 2 0.874290 0.406432 0.715823 11.00000 -1.50000 H2C 2 0.894988 0.276911 0.721299 11.00000 -1.50000 AFIX 0 PART 1 C52 1 0.446133 0.374484 0.084677 -21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H52A 2 0.456300 0.391926 0.121623 -21.00000 -1.20000 H52B 2 0.402694 0.342662 0.075162 -21.00000 -1.20000 AFIX 0 PART 0 C3 1 0.754508 0.379702 0.732850 11.00000 0.09599 0.08905 = 0.05895 0.00137 0.01760 0.00254 AFIX 137 H3A 2 0.710343 0.354249 0.722409 11.00000 -1.50000 H3B 2 0.759039 0.454943 0.718927 11.00000 -1.50000 H3C 2 0.765653 0.382386 0.770204 11.00000 -1.50000 AFIX 0 C35 1 0.664894 0.323070 0.297770 11.00000 0.08848 0.07876 = 0.14078 -0.00102 0.02735 0.01802 AFIX 23 H35A 2 0.676851 0.249820 0.314569 11.00000 -1.20000 H35B 2 0.704417 0.360799 0.292503 11.00000 -1.20000 AFIX 0 PART 1 C53 1 0.511782 0.217115 0.104994 -21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H53A 2 0.472902 0.185365 0.114590 -21.00000 -1.20000 H53B 2 0.534000 0.155974 0.090226 -21.00000 -1.20000 AFIX 0 C47 1 0.403309 0.839182 0.141104 -21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H47A 2 0.363436 0.795412 0.138620 -21.00000 -1.20000 H47B 2 0.393365 0.909844 0.121548 -21.00000 -1.20000 AFIX 0 O8 6 0.474752 0.573872 0.072766 -21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 C48 1 0.423120 0.749532 0.067419 -21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H48A 2 0.418173 0.819341 0.046785 -21.00000 -1.20000 H48B 2 0.380833 0.713488 0.064500 -21.00000 -1.20000 AFIX 0 PART 2 C51 1 0.426661 0.487487 0.054818 -21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H51A 2 0.383847 0.462595 0.037337 -21.00000 -1.20000 H51B 2 0.450550 0.499671 0.026937 -21.00000 -1.20000 AFIX 0 PART 1 C50 1 0.469983 0.669316 0.048909 -21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H50A 2 0.455705 0.655677 0.011886 -21.00000 -1.20000 H50B 2 0.512483 0.705308 0.053945 -21.00000 -1.20000 AFIX 0 PART 2 O11 6 0.415959 0.585467 0.066719 21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 O9 6 0.416639 0.788201 0.118603 21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 C61 1 0.422594 0.695128 0.041063 21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H61A 2 0.406102 0.691219 0.003821 21.00000 -1.20000 H61B 2 0.467295 0.721708 0.047461 21.00000 -1.20000 AFIX 0 C60 1 0.381627 0.766353 0.067486 21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H60A 2 0.371334 0.838022 0.048809 21.00000 -1.20000 H60B 2 0.341275 0.726786 0.068979 21.00000 -1.20000 AFIX 0 C64 1 0.516601 0.244531 0.086413 21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H64A 2 0.546621 0.203526 0.068963 21.00000 -1.20000 H64B 2 0.478454 0.196442 0.084782 21.00000 -1.20000 AFIX 0 O15 6 0.497773 0.344642 0.058623 21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 PART 1 C62 1 0.459925 0.488900 0.045612 21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H62A 2 0.494738 0.469850 0.027376 21.00000 -1.20000 H62B 2 0.421001 0.504424 0.019876 21.00000 -1.20000 AFIX 0 PART 2 C63 1 0.450054 0.398573 0.073535 21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H63A 2 0.414473 0.344083 0.070216 21.00000 -1.20000 H63B 2 0.464013 0.412865 0.110537 21.00000 -1.20000 AFIX 0 C49 1 0.386803 0.860668 0.151204 21.00000 0.14201 0.07938 = 0.08064 -0.00250 0.02501 0.01116 AFIX 23 H49A 2 0.378627 0.936394 0.135880 21.00000 -1.20000 H49B 2 0.345935 0.828145 0.156511 21.00000 -1.20000 AFIX 0 HKLF 4 REM 011hmt23_auto_a.res in P2(1)/n REM wR2 = 0.1385, GooF = S = 1.022, Restrained GooF = 1.026 for all data REM R1 = 0.0487 for 10393 Fo > 4sig(Fo) and 0.0689 for all 13822 data REM 629 parameters refined using 2 restraints END WGHT 0.0598 14.7888 REM Highest difference peak 1.180, deepest hole -0.700, 1-sigma level 0.100 Q1 1 0.7616 -0.0002 0.3813 11.00000 0.05 1.18 Q2 1 0.6024 0.1010 0.4233 11.00000 0.05 1.09 Q3 1 0.8554 0.2018 0.4608 11.00000 0.05 1.01 Q4 1 0.8404 0.2307 0.4584 11.00000 0.05 0.94 Q5 1 0.6005 0.6174 0.1585 11.00000 0.05 0.88 Q6 1 0.5410 0.2071 0.2200 11.00000 0.05 0.86 Q7 1 0.6901 0.0988 0.4754 11.00000 0.05 0.85 Q8 1 0.6174 0.2670 0.3003 11.00000 0.05 0.79 Q9 1 0.7776 0.2029 0.4246 11.00000 0.05 0.77 Q10 1 0.5215 0.2141 0.1595 11.00000 0.05 0.64 Q11 1 0.6429 0.9237 0.4469 11.00000 0.05 0.63 Q12 1 0.7252 0.1785 0.3562 11.00000 0.05 0.56 Q13 1 0.6776 0.0084 0.3268 11.00000 0.05 0.53 Q14 1 0.6007 0.3968 0.1569 11.00000 0.05 0.50 Q15 1 0.8991 0.2979 0.3410 11.00000 0.05 0.49 Q16 1 0.7252 0.3987 0.3590 11.00000 0.05 0.48 Q17 1 0.5572 0.9000 0.3772 11.00000 0.05 0.46 Q18 1 0.4058 0.4970 0.0195 11.00000 0.05 0.45 Q19 1 0.6395 0.2015 0.2814 11.00000 0.05 0.45 Q20 1 0.7793 0.4229 0.7227 11.00000 0.05 0.44 Q21 1 0.6396 0.3054 0.4447 11.00000 0.05 0.42 Q22 1 0.4233 0.5242 0.0431 11.00000 0.05 0.42 Q23 1 0.6941 0.4179 0.2382 11.00000 0.05 0.41 Q24 1 0.4277 0.5527 0.0567 11.00000 0.05 0.41 Q25 1 0.6400 0.8047 0.2807 11.00000 0.05 0.39 ; _shelx_res_checksum 41432 _shelx_hkl_file ; 0 0 -2 1444.21 23.39 0 0 -2 1543.32 47.32 0 0 -3 1.15 2.57 0 0 -3 0.96 9.89 0 0 -3 3.75 7.77 0 0 3 1.26 3.50 0 0 -4 1121.08 53.11 0 0 -4 885.63 43.61 0 0 4 1044.90 31.06 0 0 -5 -0.04 4.54 0 0 -5 7.08 13.07 0 0 -5 2.75 10.03 0 0 5 2.26 5.03 0 0 -6 4634.95 110.71 0 0 -6 4173.03 94.18 0 0 -7 10.46 12.68 0 0 -7 1.49 5.59 0 0 -7 -2.87 6.62 0 0 7 -0.31 2.63 0 0 -8 2710.24 69.71 0 0 -8 2848.74 79.94 0 0 -8 2739.82 61.59 0 0 8 2564.41 31.21 0 0 -9 -1.20 7.21 0 0 -9 -6.14 8.36 0 0 -9 3.11 6.01 0 0 9 0.23 1.50 0 0 -10 6889.11 125.70 0 0 10 6453.17 75.63 0 0 -10 6818.13 125.74 0 0 -10 6865.40 111.18 0 0 -11 -2.80 8.19 0 0 11 -3.26 3.53 0 0 -11 -0.93 5.52 0 0 -11 1.18 6.20 0 0 12 1813.99 40.02 0 0 -12 1786.88 67.20 0 0 -12 1963.17 65.89 0 0 13 3.89 2.89 0 0 -13 4.63 6.21 0 0 -13 -1.87 5.39 0 0 -14 1855.87 71.99 0 0 -14 1941.85 71.70 0 0 -15 -0.12 7.30 0 0 -15 -0.60 4.98 0 0 -16 945.92 53.36 0 0 -16 939.84 54.83 0 0 -17 1.44 7.04 0 0 -18 100.67 19.34 0 0 -19 26.34 11.24 0 0 -20 441.00 21.26 0 0 -20 394.14 20.72 0 0 -20 438.73 20.12 0 0 -21 5.18 5.46 0 0 -21 1.84 5.29 0 0 -22 124.16 12.15 0 0 -22 103.25 11.45 0 0 -23 1.26 4.88 0 0 -23 0.79 5.41 0 0 -24 164.06 14.59 0 0 -24 163.20 14.81 0 0 -25 0.14 4.62 0 0 -25 -1.21 4.77 0 0 26 46.94 10.37 0 0 -26 55.33 8.95 0 0 -26 40.64 8.15 0 0 27 2.15 8.28 0 0 -27 -2.43 4.58 0 0 28 9.86 6.78 0 0 -28 9.23 5.66 0 0 -28 2.73 4.35 0 0 29 -6.06 6.60 0 0 -29 -6.72 5.43 0 0 -29 0.07 4.29 0 0 -30 -1.31 4.01 0 0 -31 -5.39 3.64 0 0 -32 7.82 2.67 0 1 0 1.22 1.40 0 -1 0 0.34 1.13 0 -1 -1 1080.05 20.67 0 1 1 1145.86 20.82 0 1 -1 1195.80 14.80 0 -1 -2 314.28 12.41 0 1 -2 323.59 13.63 0 1 2 330.11 11.91 0 -1 2 316.83 10.31 0 -1 3 314.06 10.83 0 -1 -3 320.02 14.37 0 -1 3 332.72 12.06 0 1 -3 320.00 15.68 0 1 -3 301.83 15.21 0 -1 -4 3418.99 51.86 0 1 -4 3338.85 59.39 0 1 -5 183.36 15.41 0 -1 -5 170.76 13.07 0 1 -5 180.64 16.41 0 1 -5 215.92 17.10 0 -1 -6 976.88 33.63 0 1 6 986.42 24.58 0 1 -6 1021.64 38.10 0 1 -6 968.42 39.96 0 1 -6 1039.55 42.28 0 1 -7 377.03 25.13 0 -1 -7 343.95 32.63 0 1 7 366.73 16.15 0 -1 -7 358.15 22.26 0 1 -7 357.25 33.86 0 1 -7 359.65 25.59 0 -1 -8 532.45 41.75 0 1 -8 599.46 32.84 0 1 8 572.52 21.29 0 -1 -8 585.17 30.27 0 1 -8 487.09 41.25 0 1 -8 570.99 32.36 0 1 -9 1171.09 47.71 0 -1 -9 1172.40 45.44 0 -1 -9 1075.59 60.32 0 1 -9 1222.28 49.44 0 1 -9 1009.28 60.15 0 -1 10 138.13 12.32 0 -1 -10 165.94 24.34 0 1 -10 162.28 18.68 0 -1 -10 183.24 19.59 0 1 -10 178.11 26.83 0 1 -10 220.78 22.73 0 -1 -11 4653.62 123.51 0 -1 11 4751.43 66.16 0 -1 -11 4746.06 101.07 0 1 -11 4475.05 99.72 0 1 -11 4536.17 106.47 0 1 -12 433.41 30.40 0 -1 -12 434.95 38.30 0 -1 -12 422.41 32.36 0 1 -12 413.75 39.27 0 1 -12 472.94 36.70 0 1 -13 14.79 8.73 0 -1 -13 11.23 7.44 0 -1 -13 8.39 9.42 0 1 -13 17.53 8.73 0 -1 -14 1203.02 63.15 0 1 -14 1204.07 54.72 0 -1 -14 1176.77 58.62 0 1 -14 1138.67 61.72 0 -1 -15 458.40 39.52 0 1 -15 506.42 37.38 0 -1 -15 495.67 39.36 0 1 -15 482.77 42.06 0 -1 -16 275.57 30.55 0 1 -16 265.51 28.44 0 -1 -16 225.94 27.79 0 -1 -17 9.90 6.49 0 -1 -17 5.98 8.17 0 1 -17 -1.51 5.95 0 -1 -17 -3.65 6.16 0 -1 -18 7.27 5.95 0 1 -18 7.85 6.79 0 -1 -18 2.69 6.41 0 1 -19 60.44 14.03 0 -1 -19 50.42 13.00 0 -1 -19 65.32 16.47 0 -1 -19 57.69 7.62 0 1 -20 233.91 14.98 0 -1 -20 262.81 32.48 0 -1 -20 222.29 27.99 0 1 -20 224.75 27.30 0 -1 -20 212.03 15.75 0 -1 -20 240.33 15.45 0 1 -20 217.02 15.66 0 1 -21 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-1.37 5.59 10 8 -24 4.95 3.86 10 -8 -24 6.59 4.12 10 8 -23 11.90 6.54 10 8 -23 14.79 5.51 10 8 -23 22.23 6.87 10 8 -23 18.97 7.40 10 8 -23 13.89 5.86 10 -8 -23 11.98 4.84 10 -8 -22 1.62 3.87 10 8 -22 -8.56 5.64 10 8 -22 17.38 6.90 10 8 -22 1.55 4.90 10 8 -22 1.36 6.94 10 8 -22 1.80 5.03 10 -8 -22 -1.04 3.81 10 -8 -21 6.40 5.06 10 8 -21 5.91 5.57 10 8 -21 -8.79 7.08 10 8 -21 19.66 8.13 10 8 -21 17.78 7.03 -10 8 21 7.12 3.21 10 8 -21 9.74 7.71 10 8 -21 5.05 6.70 10 -8 -21 9.16 4.62 10 8 -20 88.00 11.89 10 8 -20 79.49 12.31 10 8 -20 87.15 12.31 10 8 -20 80.75 11.23 -10 8 20 84.79 8.75 10 -8 -20 97.38 11.84 10 8 -20 90.50 13.91 10 8 -20 108.07 15.12 10 -8 -20 85.75 11.00 10 8 -19 63.67 12.81 10 8 -19 79.63 11.60 10 8 -19 74.93 12.58 10 8 -19 71.65 11.23 -10 8 19 76.93 8.59 10 -8 -19 93.14 11.99 10 8 -19 77.46 13.00 10 8 -19 89.01 14.70 10 -8 -19 70.14 10.47 10 8 -18 8.91 6.56 10 8 -18 13.36 7.47 10 8 -18 13.73 7.97 -10 8 18 7.08 4.08 10 -8 -18 2.16 4.91 10 8 -18 6.24 7.83 10 8 -18 13.27 8.99 10 -8 -18 7.61 5.40 10 8 -17 331.01 22.82 10 8 -17 308.43 22.60 10 8 -17 333.04 22.92 -10 8 17 346.89 18.52 10 -8 -17 341.31 22.46 10 8 -17 354.97 26.96 10 8 -17 386.59 28.31 10 -8 -17 324.30 21.22 10 -8 -17 323.76 18.13 10 8 -16 235.28 19.53 10 8 -16 237.81 22.46 10 8 -16 237.09 19.14 10 8 -16 236.48 20.26 -10 8 16 252.65 16.27 10 -8 -16 245.63 18.91 10 8 -16 267.27 22.86 10 8 -16 271.98 24.22 10 -8 -16 240.74 18.51 10 -8 -16 237.01 15.63 10 8 -15 101.67 13.91 10 8 -15 67.21 11.37 -10 8 15 97.09 10.51 10 -8 -15 77.82 11.03 10 8 -15 71.69 12.07 10 8 -15 81.96 13.58 10 8 -15 69.89 12.74 10 8 -15 88.57 12.22 10 -8 -15 86.91 11.79 10 -8 -15 83.35 9.84 10 8 -14 92.71 13.13 10 -8 -14 96.40 13.74 10 8 -14 76.34 11.61 10 -8 -14 74.82 10.45 10 8 -14 85.97 13.54 10 8 -14 63.65 12.54 10 8 -14 94.86 12.61 10 -8 -14 81.87 10.98 10 8 -13 17.00 8.32 10 8 -13 14.42 7.06 10 -8 -13 17.62 5.97 10 8 -13 22.71 8.62 10 8 -13 23.93 7.94 10 -8 -13 11.74 6.30 10 8 -13 17.29 6.38 10 8 -12 -1.37 5.06 10 8 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24.98 10 -8 -6 138.39 14.06 -10 8 6 148.12 12.32 10 8 -6 174.96 18.04 10 8 -6 158.82 12.25 10 8 -6 103.49 32.29 10 -8 -6 153.48 29.02 10 8 -6 157.37 19.12 10 -8 -6 181.13 30.43 10 -8 -5 305.17 19.89 10 8 -5 353.27 24.57 -10 8 5 326.19 18.90 10 8 -5 375.39 18.75 10 8 -5 355.29 53.55 10 -8 -5 296.84 42.76 10 8 -5 331.91 25.58 10 -8 -4 296.41 19.13 10 8 -4 306.20 17.42 -10 8 4 323.22 19.85 10 8 -4 276.05 47.09 10 -8 -4 299.52 41.64 10 8 -4 344.81 25.67 10 -8 -4 395.84 44.51 10 -8 -3 40.26 15.09 10 -8 -3 35.00 12.49 10 -8 -3 33.29 10.21 10 8 -3 10.87 4.31 -10 8 3 21.76 7.26 10 -8 -3 14.18 10.50 10 8 -3 -6.47 18.13 10 8 -3 10.87 6.71 10 -8 -3 10.14 4.85 10 8 -3 4.66 6.26 10 -8 -2 10.87 8.82 10 -8 -2 -0.98 9.38 10 -8 -2 13.07 7.68 10 8 -2 2.87 3.22 -10 8 2 9.28 6.04 10 8 -2 -18.00 20.38 10 -8 -2 -2.64 11.99 10 8 -2 -4.17 8.44 10 -8 -2 3.70 4.43 10 8 -2 0.55 5.87 10 -8 -1 -2.18 5.27 10 -8 -1 6.99 9.91 10 -8 -1 7.87 6.89 10 8 -1 8.57 4.06 -10 8 1 9.57 6.25 10 8 -1 8.44 4.22 10 -8 -1 1.16 9.40 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10 -8 5 19.23 11.02 -10 8 -5 24.42 9.20 10 8 5 21.79 7.96 10 8 5 20.45 7.91 10 8 5 46.41 22.54 -10 8 -5 1.48 12.28 10 8 5 37.23 9.63 10 -8 6 128.69 17.52 -10 8 -6 117.40 17.78 10 8 6 109.70 13.64 10 8 6 127.52 15.76 10 -8 6 87.03 16.00 10 -8 6 142.28 14.64 10 8 6 151.34 15.57 10 -8 7 -0.40 10.91 -10 8 -7 -4.96 8.77 10 8 7 -1.88 6.50 10 -8 7 5.09 6.44 10 8 7 -1.78 5.54 10 -8 8 155.97 19.73 10 -8 8 100.28 18.12 -10 8 -8 160.90 13.04 10 8 8 149.57 17.25 -10 8 -8 116.37 16.77 10 -8 8 129.66 14.35 10 8 8 155.74 16.34 10 -8 9 6.97 10.75 10 -8 9 -1.91 10.89 -10 8 -9 1.34 5.17 -10 8 -9 -7.26 7.78 10 8 9 -2.32 6.68 10 -8 9 -2.15 6.69 10 8 9 1.24 6.06 10 -8 10 149.46 19.78 10 -8 10 120.88 18.89 -10 8 -10 185.08 15.35 -10 8 -10 156.40 18.88 10 8 10 168.13 17.64 10 -8 10 150.94 16.29 10 8 10 174.51 16.79 10 -8 11 -12.77 10.96 -10 8 -11 -4.28 4.97 -10 8 -11 -5.45 8.01 10 8 11 -0.75 6.40 10 -8 11 -2.60 5.73 -10 8 -11 -1.31 4.28 10 8 11 5.50 6.55 10 -8 12 -3.09 8.95 -10 8 -12 1.78 5.74 -10 8 -12 5.99 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11.19 10 -9 -12 6.55 7.08 10 9 -12 -2.89 3.80 10 -9 -12 2.16 4.27 10 9 -12 6.68 7.29 10 9 -12 6.60 7.75 10 9 -12 7.96 4.77 10 -9 -12 2.18 4.18 10 -9 -11 173.80 17.60 10 -9 -11 163.70 14.75 10 9 -11 152.41 11.57 10 9 -11 160.21 17.99 10 9 -11 161.58 20.78 10 9 -11 163.42 14.87 10 9 -10 52.61 8.88 10 -9 -10 45.87 10.59 10 9 -10 50.86 7.37 10 9 -10 73.09 13.39 10 9 -10 57.13 14.26 10 -9 -10 61.30 11.10 10 9 -9 13.56 5.19 10 -9 -9 11.50 8.11 10 9 -9 7.73 4.47 10 9 -9 24.73 11.39 10 9 -9 19.62 10.96 10 -9 -9 11.76 6.35 -10 9 9 4.48 4.02 10 9 -8 509.38 22.41 10 -9 -8 545.61 30.37 10 9 -8 566.10 23.44 10 9 -8 539.88 31.55 10 9 -8 592.56 36.98 -10 9 8 487.04 22.40 10 -9 -8 533.24 27.54 10 -9 -7 -5.45 7.02 10 9 -7 5.73 4.20 10 9 -7 18.61 10.07 -10 9 7 11.80 4.90 10 9 -7 20.46 11.57 10 -9 -7 5.12 5.64 10 -9 -6 277.32 22.08 10 9 -6 282.01 16.92 -10 9 6 271.66 17.46 10 9 -6 286.87 25.65 10 -9 -6 267.54 19.34 10 -9 -5 0.14 7.42 10 9 -5 6.20 4.33 10 9 -5 -2.91 9.09 10 -9 -5 7.31 4.99 -10 9 5 4.89 4.59 10 9 -4 14.22 5.03 10 9 -4 -0.75 9.04 10 -9 -4 11.05 5.86 -10 9 4 7.14 6.01 10 9 -3 101.35 10.84 10 9 -3 93.55 15.04 10 9 -3 97.81 10.14 10 -9 -3 97.56 11.28 -10 9 3 110.39 13.31 10 9 -2 46.44 7.86 -10 9 2 61.78 10.63 10 9 -2 40.25 10.93 10 9 -2 38.25 7.53 10 -9 -1 293.53 26.01 10 -9 -1 233.60 22.18 10 9 -1 280.56 17.94 -10 9 1 251.20 20.85 10 9 -1 266.75 22.84 10 9 -1 249.87 17.78 10 -9 0 29.59 12.95 10 -9 0 22.89 10.14 10 9 0 16.68 6.11 -10 9 0 29.43 8.91 10 9 0 13.56 6.71 10 9 0 21.67 9.51 10 9 0 29.27 7.63 10 -9 1 5.01 8.14 10 -9 1 -9.21 9.87 -10 9 -1 4.18 7.03 10 9 1 -2.09 5.95 10 9 1 -3.35 7.76 10 9 1 -2.80 5.67 10 -9 2 148.43 14.22 10 -9 2 103.90 16.21 10 -9 2 114.63 17.92 -10 9 -2 129.06 17.98 10 9 2 109.27 12.92 10 9 2 140.78 16.93 10 9 2 131.55 14.36 10 -9 3 65.01 10.50 10 -9 3 38.36 11.65 10 -9 3 57.24 14.94 10 9 3 45.94 10.39 -10 9 -3 50.04 12.21 10 9 3 57.04 10.66 10 9 3 66.04 10.12 10 -9 4 22.31 6.99 10 -9 4 12.92 8.86 10 -9 4 0.27 10.62 -10 9 -4 11.73 8.58 10 9 4 8.02 5.87 10 9 4 14.61 7.53 10 9 4 18.64 7.92 10 9 4 16.12 6.76 10 -9 5 8.91 9.29 10 -9 5 -2.07 12.26 -10 9 -5 -2.66 8.78 10 9 5 -7.35 7.80 10 9 5 -8.10 8.39 10 -9 5 1.30 5.30 10 9 5 1.60 6.93 10 -9 6 11.77 8.62 10 -9 6 1.80 10.78 -10 9 -6 7.64 7.75 10 9 6 4.41 6.47 10 9 6 -9.54 8.48 10 9 6 4.75 5.87 10 -9 6 7.65 6.59 10 -9 7 -2.16 5.49 10 9 7 -19.27 9.33 10 -9 7 -0.35 9.90 10 -9 7 -10.45 11.40 -10 9 -7 -3.28 7.80 10 9 7 -2.33 7.41 10 9 7 -6.50 6.99 -10 9 -7 -1.56 5.63 10 9 7 -1.12 6.70 10 -9 8 27.80 8.46 10 -9 8 12.76 8.27 10 -9 8 19.37 9.68 -10 9 -8 23.55 10.14 10 9 8 21.37 8.09 10 9 8 20.79 6.33 -10 9 -8 23.54 6.80 10 9 8 29.42 8.48 10 -9 9 44.89 10.45 10 -9 9 7.64 8.37 10 -9 9 32.34 12.30 10 9 9 31.74 9.24 -10 9 -9 21.91 8.85 10 9 9 33.19 7.39 10 9 9 51.54 10.73 -10 9 -9 34.81 7.68 10 -9 10 -14.54 10.91 10 -9 10 14.03 10.56 -10 9 -10 2.69 6.19 10 9 10 2.51 6.15 10 -9 10 4.13 6.86 -10 9 -10 -2.06 4.24 10 9 10 1.46 6.39 10 -9 11 -4.13 7.83 10 -9 11 0.25 9.34 -10 9 -11 0.35 5.56 10 9 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10 -9 19 2.11 2.89 10 9 19 8.24 3.01 -10 9 -19 6.60 3.40 10 -9 19 3.40 5.41 -10 -9 -20 12.52 3.72 10 -9 20 10.31 4.79 -10 9 -20 9.64 2.78 10 9 20 13.09 2.36 10 10 -23 12.18 3.54 10 -10 -23 19.15 3.25 10 10 -22 236.39 12.88 10 -10 -22 246.16 10.81 10 10 -22 238.27 11.84 10 10 -22 236.67 14.21 10 10 -21 15.88 5.19 10 10 -21 9.01 5.94 10 10 -21 14.80 5.27 10 -10 -21 5.64 3.17 -10 10 20 34.60 5.03 10 10 -20 38.21 6.97 10 10 -20 43.93 8.71 10 10 -20 35.65 7.33 10 -10 -20 33.29 5.37 10 -10 -19 2.75 3.14 10 10 -19 -2.69 4.38 10 10 -19 1.98 6.12 -10 10 19 -0.06 2.81 10 10 -19 1.76 5.59 10 -10 -19 -2.94 3.02 10 10 -18 5.88 5.66 10 10 -18 6.61 4.54 10 10 -18 17.66 7.56 -10 10 18 9.12 3.68 10 10 -18 7.58 6.06 10 -10 -18 12.54 3.94 10 10 -17 1.00 7.15 10 10 -17 15.68 5.82 10 10 -17 23.33 8.88 -10 10 17 17.20 5.07 10 -10 -17 14.36 5.15 10 10 -17 3.31 7.00 10 -10 -17 13.81 4.68 10 10 -16 24.75 6.95 -10 10 16 22.99 5.56 10 -10 -16 24.35 5.92 10 10 -16 35.11 10.14 10 10 -16 19.58 8.42 10 -10 -16 20.03 5.52 10 10 -15 10.44 5.37 10 10 -15 6.72 7.54 10 10 -15 25.17 10.58 -10 10 15 9.00 5.56 10 -10 -15 7.70 4.41 10 10 -15 6.16 7.31 10 -10 -15 8.87 5.13 -10 10 14 105.91 11.02 10 -10 -14 106.94 11.04 10 10 -14 111.09 12.07 10 -10 -14 113.58 10.99 10 10 -14 92.94 13.24 10 10 -14 125.00 16.92 10 10 -13 2.88 7.83 10 10 -13 21.96 10.59 -10 10 13 2.64 4.86 10 10 -13 5.41 3.44 10 -10 -13 2.26 4.20 10 10 -13 2.68 4.46 10 10 -12 615.03 32.81 10 -10 -12 533.02 24.15 10 10 -12 519.36 20.16 10 -10 -12 551.01 27.49 10 10 -12 557.52 32.22 10 10 -12 537.20 24.99 10 -10 -11 39.51 10.91 10 -10 -11 29.32 6.91 10 10 -11 33.94 6.07 10 10 -11 63.26 13.22 10 10 -11 33.00 10.98 10 10 -11 29.50 11.94 10 10 -11 27.52 6.96 10 10 -10 84.91 9.28 10 -10 -10 88.56 10.49 10 -10 -10 77.46 12.62 10 10 -10 84.57 15.81 10 10 -10 74.79 9.52 10 10 -9 4.19 4.06 10 -10 -9 8.04 7.71 10 10 -9 0.29 9.92 -10 10 9 4.25 3.69 10 10 -9 9.20 4.38 10 -10 -9 2.24 3.88 10 -10 -8 24.87 9.02 10 10 -8 22.83 5.53 10 10 -8 21.70 10.33 -10 10 8 21.67 5.30 10 -10 -7 -4.93 7.73 10 10 -7 10.25 4.51 -10 10 7 18.82 5.93 10 10 -7 1.93 9.00 -10 10 7 -0.23 5.56 10 -10 -6 -2.00 7.87 10 10 -6 -2.13 3.73 -10 10 6 -3.59 5.18 10 10 -6 -1.59 9.20 10 -10 -6 6.80 4.46 -10 10 6 -6.86 5.83 10 -10 -5 -5.31 8.46 10 10 -5 -0.10 3.71 -10 10 5 -5.80 5.77 10 10 -5 3.29 8.91 -10 10 5 -5.15 5.35 10 -10 -4 32.19 9.22 -10 10 4 30.81 7.46 10 10 -4 30.85 6.64 10 10 -4 23.52 10.42 -10 10 4 18.77 6.55 -10 10 3 1.15 5.62 10 10 -3 5.24 4.44 10 10 -3 7.73 8.18 -10 10 3 1.68 5.23 -10 10 2 320.13 22.77 10 10 -2 350.67 20.12 10 10 -2 348.53 26.91 -10 10 2 308.66 23.33 10 10 -2 326.51 18.64 -10 10 1 10.35 7.07 10 10 -1 12.72 5.55 10 10 -1 12.62 9.49 -10 10 1 12.91 7.26 10 10 -1 12.95 6.89 10 10 0 80.19 14.90 -10 10 0 54.62 11.00 10 10 0 58.08 9.79 -10 10 0 70.53 12.46 10 -10 1 1.99 9.80 10 10 1 -4.35 7.11 -10 10 -1 -7.28 6.46 10 10 1 2.97 5.33 -10 10 -1 -0.37 7.87 10 -10 2 108.61 18.14 10 10 2 86.48 13.99 -10 10 -2 68.69 11.39 10 10 2 87.07 11.60 10 10 2 88.74 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5.68 12 -9 -23 60.94 5.97 12 9 -23 64.40 8.30 12 9 -22 0.94 4.42 12 9 -22 16.26 5.18 12 -9 -22 6.04 3.26 12 9 -22 11.40 6.26 12 9 -21 -1.35 4.24 12 9 -21 8.41 5.28 12 9 -21 2.64 5.49 12 9 -21 6.34 4.94 12 -9 -21 -1.02 3.31 12 9 -20 5.38 4.80 12 9 -20 -0.70 5.73 12 9 -20 8.01 7.09 -12 9 20 -4.52 2.86 12 -9 -20 2.09 3.72 12 9 -20 7.30 5.99 12 -9 -20 1.65 3.34 12 9 -19 23.00 6.89 12 9 -19 11.37 6.89 12 9 -19 29.09 8.58 -12 9 19 19.99 4.24 12 -9 -19 19.76 6.02 12 9 -19 35.46 9.07 12 -9 -19 30.76 5.95 12 9 -18 45.58 10.40 12 9 -18 64.94 10.01 12 9 -18 69.60 12.10 -12 9 18 61.25 7.13 12 -9 -18 66.27 9.22 12 9 -18 63.78 11.20 12 -9 -18 34.40 6.50 12 9 -17 3.13 5.34 -12 9 17 2.54 3.27 12 -9 -17 -0.05 4.61 12 9 -17 3.83 7.15 12 9 -17 2.25 6.61 12 -9 -17 -1.31 3.52 12 9 -16 145.46 13.99 12 9 -16 132.60 15.42 12 9 -16 146.43 14.61 -12 9 16 153.02 12.01 12 -9 -16 142.58 13.70 12 9 -16 163.46 17.51 12 9 -16 163.82 17.34 12 -9 -16 135.80 12.67 12 9 -15 -6.12 8.65 12 9 -15 1.75 4.72 12 9 -15 -5.01 7.58 12 -9 -15 1.41 4.14 -12 9 15 2.04 3.80 12 9 -15 2.34 8.02 12 9 -15 -4.87 7.47 12 -9 -15 3.11 4.31 12 -9 -15 -1.07 3.59 12 9 -14 -2.46 7.75 12 9 -14 7.84 5.91 12 9 -14 0.58 7.85 12 -9 -14 -2.90 5.20 12 9 -14 4.49 7.78 12 9 -14 -7.07 7.61 12 -9 -14 -1.88 3.97 12 -9 -14 -2.16 4.40 12 9 -13 218.64 17.31 12 -9 -13 223.47 19.64 12 9 -13 196.79 20.61 12 -9 -13 239.04 18.05 12 9 -13 230.57 21.62 12 9 -13 226.08 21.05 12 -9 -13 185.08 15.55 12 9 -12 2.23 4.69 12 9 -12 -7.47 8.93 12 -9 -12 -2.58 8.60 12 -9 -12 3.88 4.86 12 9 -12 15.85 10.27 12 9 -12 -3.11 8.66 12 -9 -12 -2.28 5.24 12 9 -11 34.01 7.76 12 -9 -11 44.71 11.31 12 9 -11 47.01 12.44 12 9 -11 37.55 10.29 12 9 -11 30.57 9.10 12 -9 -11 45.20 9.86 12 9 -10 101.52 11.40 12 -9 -10 108.92 15.41 12 9 -10 101.89 9.86 12 9 -10 91.31 16.14 12 9 -10 124.78 17.00 12 9 -10 102.59 17.04 12 -9 -10 105.51 13.46 -12 9 10 96.54 9.64 12 9 -9 61.96 8.72 12 -9 -9 71.88 12.63 12 9 -9 58.39 8.31 12 9 -9 58.85 13.51 12 9 -9 58.27 14.44 12 -9 -9 64.51 10.84 12 -9 -8 209.47 20.08 12 9 -8 199.48 21.59 12 9 -8 205.14 14.92 12 9 -8 195.13 22.72 12 -9 -8 171.91 17.07 12 -9 -7 10.41 8.38 12 9 -7 13.25 4.87 12 9 -7 17.33 9.51 -12 9 7 12.95 4.93 12 9 -7 12.29 9.97 12 -9 -7 8.63 5.57 -12 9 6 245.17 17.02 12 -9 -6 234.16 19.53 12 9 -6 263.41 24.63 12 -9 -6 228.17 20.93 12 9 -6 266.28 25.31 -12 9 5 22.75 6.53 12 9 -5 11.49 10.49 12 -9 -5 17.41 7.24 12 9 -5 18.73 9.89 12 -9 -5 8.93 7.73 12 9 -4 11.23 10.40 -12 9 4 3.61 4.53 12 9 -4 4.93 7.71 12 9 -4 11.26 5.61 12 -9 -4 -2.10 6.02 -12 9 3 139.95 15.64 12 -9 -3 128.17 15.40 12 9 -3 123.78 12.79 12 9 -3 122.56 17.68 12 9 -3 169.51 21.04 -12 9 2 116.83 15.14 12 -9 -2 83.54 12.72 12 9 -2 83.51 11.07 12 9 -2 102.43 16.34 12 9 -2 105.22 17.22 12 9 -1 110.44 16.83 -12 9 1 110.40 15.94 12 9 -1 103.73 12.16 12 -9 -1 87.73 12.91 12 9 -1 112.77 16.66 12 -9 -1 96.94 16.87 12 -9 0 174.02 20.98 12 9 0 174.27 20.24 12 -9 0 179.05 21.84 -12 9 0 183.20 20.96 12 9 0 177.18 19.16 12 9 0 183.56 16.18 12 -9 1 52.86 13.83 12 -9 1 70.65 16.67 -12 9 -1 56.22 13.39 12 9 1 52.99 11.69 12 9 1 62.99 12.89 12 9 1 63.77 10.36 12 -9 2 266.45 25.82 12 9 2 268.88 23.51 12 -9 2 342.33 29.45 -12 9 -2 283.95 27.64 12 9 2 305.97 23.71 12 9 2 287.36 20.07 12 -9 3 221.19 17.41 12 -9 3 198.59 23.33 12 9 3 167.41 18.67 12 -9 3 224.87 25.16 -12 9 -3 161.17 21.95 12 9 3 204.95 19.21 12 9 3 223.99 18.47 12 -9 4 122.36 13.50 12 9 4 72.83 12.87 12 -9 4 75.01 15.60 12 -9 4 117.89 19.99 -12 9 -4 62.03 15.03 12 9 4 103.42 14.16 12 9 4 104.92 13.27 12 -9 5 10.24 6.56 12 9 5 3.11 6.57 12 -9 5 -5.77 9.93 12 -9 5 7.08 10.86 -12 9 -5 -10.86 9.74 12 9 5 6.58 6.60 12 9 5 12.13 7.25 12 -9 6 -3.28 5.74 12 -9 6 0.14 8.57 12 9 6 -3.40 5.47 12 -9 6 -6.15 10.90 -12 9 -6 3.40 7.84 12 9 6 2.16 5.78 12 9 6 -6.78 7.22 12 -9 7 25.92 7.70 12 -9 7 21.70 9.03 12 -9 7 13.14 11.89 -12 9 -7 17.84 10.68 12 9 7 14.63 6.27 -12 9 -7 19.98 6.56 12 9 7 16.56 7.60 12 -9 8 108.05 17.69 -12 9 -8 89.79 15.32 12 -9 8 85.64 15.73 12 -9 8 102.21 12.58 -12 9 -8 108.59 12.28 12 9 8 118.44 13.51 12 -9 9 17.60 11.55 -12 9 -9 25.36 9.19 -12 -9 -9 6.38 8.56 12 -9 9 13.52 9.21 12 -9 9 32.25 8.36 12 9 9 26.91 8.81 -12 9 -9 25.27 6.62 12 -9 10 75.94 15.62 12 9 10 52.11 9.86 -12 9 -10 69.63 12.29 -12 -9 -10 67.68 14.38 12 -9 10 45.74 11.59 12 -9 10 75.08 11.07 -12 9 -10 63.38 8.94 12 9 10 72.25 11.66 12 -9 11 55.37 14.15 12 9 11 44.56 8.20 -12 9 -11 47.09 9.62 -12 -9 -11 65.27 13.24 12 -9 11 34.94 10.19 12 -9 11 49.10 8.76 -12 9 -11 49.77 7.34 12 9 11 58.85 9.87 12 -9 12 111.20 16.57 12 9 12 80.30 8.26 -12 9 -12 85.62 11.46 12 -9 12 70.43 12.18 -12 -9 -12 127.26 15.98 12 9 12 104.17 7.43 12 -9 12 108.20 11.59 12 9 12 106.15 11.83 -12 9 -12 85.07 8.24 12 -9 13 114.09 15.64 -12 9 -13 82.31 10.39 12 -9 13 68.86 10.79 -12 -9 -13 78.20 12.52 12 9 13 99.79 7.19 12 -9 13 106.15 11.00 12 9 13 101.32 11.14 12 -9 14 12.02 8.87 -12 -9 -14 7.31 6.53 12 -9 14 -2.10 4.97 -12 9 -14 8.01 4.19 12 9 14 10.00 3.13 12 -9 14 11.18 5.04 12 9 14 7.80 5.49 12 -9 15 15.56 8.32 -12 -9 -15 22.44 6.88 12 9 15 19.92 4.86 -12 9 -15 11.04 3.91 12 9 15 25.08 3.62 12 -9 15 18.13 4.90 12 9 15 23.74 5.45 12 -9 16 10.76 6.36 -12 -9 -16 16.10 5.50 12 9 16 -2.31 3.51 -12 9 -16 6.28 2.67 12 9 16 3.72 1.88 12 -9 16 7.36 3.35 12 9 16 10.65 4.02 12 -9 17 -12.13 6.56 12 9 17 -5.43 2.78 12 9 17 -1.16 1.61 12 -9 17 -6.25 3.42 -12 -9 -17 2.25 3.76 12 9 17 -4.81 3.17 -12 -9 -18 18.44 4.05 -12 9 -18 16.26 3.31 12 -9 18 15.96 5.25 12 -9 18 23.91 3.89 12 9 18 13.09 2.41 12 10 -22 78.32 6.62 12 -10 -22 77.82 5.59 12 10 -22 67.28 5.55 12 10 -21 -1.63 3.29 12 -10 -21 1.84 2.16 12 10 -20 -5.79 4.15 12 10 -20 -1.42 3.76 12 -10 -20 -3.13 3.17 12 10 -19 -9.03 4.73 12 10 -19 -1.53 4.76 12 10 -19 3.57 5.14 12 -10 -19 -6.32 3.86 -12 10 19 -0.35 2.45 -12 10 18 -5.20 3.53 12 -10 -18 1.41 3.28 12 10 -18 -10.70 5.09 12 10 -18 -6.72 6.36 12 10 -18 -0.56 5.39 -12 10 17 3.79 2.95 12 -10 -17 5.42 4.07 12 10 -17 -0.03 7.46 12 10 -17 5.47 4.12 12 10 -17 4.24 5.65 -12 10 16 5.93 3.37 12 -10 -16 4.42 3.90 12 10 -16 1.74 6.31 12 10 -16 1.60 4.41 12 10 -15 20.38 5.83 -12 10 15 26.30 5.87 12 -10 -15 23.69 5.91 12 10 -15 22.32 7.24 12 10 -15 26.12 8.27 12 -10 -15 24.42 5.10 12 10 -14 93.10 10.39 -12 10 14 103.38 10.33 12 -10 -14 83.44 10.26 12 10 -14 73.45 11.68 12 10 -14 89.50 12.98 12 -10 -14 94.18 8.86 12 10 -13 6.60 7.26 12 10 -13 7.90 5.29 12 -10 -13 6.45 3.98 -12 10 13 10.03 4.75 12 10 -13 11.87 8.35 12 10 -13 5.67 6.74 12 -10 -13 13.50 4.56 12 -10 -12 400.55 24.38 12 10 -12 372.76 26.10 12 10 -12 423.25 26.34 12 10 -12 417.65 20.72 12 10 -12 363.59 25.91 12 -10 -12 394.02 20.96 12 10 -11 6.35 8.80 12 -10 -11 14.84 9.03 12 -10 -11 -0.73 4.25 12 10 -11 1.68 6.41 12 10 -11 8.18 4.88 12 -10 -10 7.93 7.24 12 -10 -10 4.34 3.99 12 10 -10 -1.79 7.91 12 10 -10 0.07 7.55 12 10 -10 1.02 3.74 12 -10 -9 5.71 6.89 12 -10 -9 3.97 4.38 12 10 -9 4.59 8.12 12 10 -9 -10.52 7.66 12 10 -9 2.78 8.50 -12 10 9 2.32 3.28 12 10 -8 38.47 11.86 -12 10 8 38.43 7.23 12 10 -8 30.00 7.17 12 10 -8 48.91 12.97 12 -10 -8 42.75 10.29 12 10 -7 4.99 8.99 -12 10 7 9.08 4.45 12 -10 -7 10.99 6.33 -12 10 7 6.81 4.53 12 10 -7 -5.65 8.03 12 10 -7 10.26 9.78 12 -10 -7 -2.23 8.55 12 10 -6 19.38 9.28 -12 10 6 26.94 6.64 -12 10 6 14.71 5.72 12 -10 -6 25.27 7.60 12 10 -6 7.77 6.44 12 10 -6 36.92 11.63 12 -10 -6 17.45 7.69 12 10 -5 2.99 9.21 -12 10 5 8.08 4.87 -12 10 5 2.84 5.80 12 -10 -5 -1.23 5.05 12 10 -5 -0.47 6.64 12 10 -5 10.64 8.21 12 -10 -5 -5.88 8.96 -12 10 4 100.20 12.55 -12 10 4 88.79 13.45 12 -10 -4 77.70 11.36 12 10 -4 74.61 9.93 12 10 -4 89.29 14.79 12 -10 -4 95.05 13.86 12 10 -4 111.97 17.46 -12 10 3 12.37 6.26 12 10 -3 20.61 11.00 -12 10 3 8.36 5.69 12 10 -3 16.25 6.26 12 10 -3 17.14 10.34 12 -10 -3 23.18 10.28 -12 10 2 518.40 29.63 12 10 -2 497.99 23.11 12 10 -2 540.14 32.52 12 10 -2 496.48 32.71 -12 10 1 19.52 8.20 12 10 -1 13.02 9.55 -12 10 1 8.22 7.29 12 10 -1 29.88 7.94 12 10 -1 16.71 11.50 -12 10 0 28.74 10.20 12 10 0 19.76 9.56 12 10 0 35.01 10.57 -12 10 0 19.25 7.35 12 10 0 34.01 7.86 -12 10 -1 4.35 7.08 -12 10 -1 -0.40 5.87 12 10 1 4.86 6.74 12 10 1 9.09 8.80 12 10 1 3.80 7.91 -12 10 -2 88.38 15.64 -12 10 -2 82.82 12.97 12 10 2 109.59 12.36 12 10 2 114.13 14.99 12 10 2 68.05 11.95 12 10 3 8.34 6.99 12 -10 3 21.04 12.33 -12 10 -3 9.26 8.87 12 10 3 21.91 7.86 -12 10 -3 6.53 5.55 12 10 3 5.30 5.35 12 10 4 61.47 10.76 12 -10 4 114.42 17.65 -12 10 -4 66.55 13.93 12 10 4 91.80 12.71 12 10 4 105.51 12.22 -12 10 -4 87.73 12.75 12 -10 5 -3.87 10.22 12 10 5 -6.78 6.24 12 -10 5 2.01 9.11 -12 10 -5 -9.40 9.69 12 10 5 -4.12 6.17 12 10 5 -2.65 6.36 -12 10 -5 -4.54 5.81 12 -10 6 28.85 10.11 12 10 6 62.69 8.71 12 -10 6 97.01 16.19 -12 10 -6 48.22 12.26 12 10 6 68.03 9.95 -12 10 -6 72.75 10.53 12 10 6 80.94 10.81 12 -10 7 -13.75 10.08 12 -10 7 5.93 9.87 -12 10 -7 -6.01 7.31 12 10 7 -1.27 4.61 -12 10 -7 -1.11 4.73 12 10 7 2.54 5.98 -12 10 -8 104.74 14.90 12 -10 8 116.41 16.70 -12 -10 -8 102.60 14.47 -12 10 -8 119.30 11.99 12 10 8 131.97 13.50 -12 10 -9 6.31 6.34 12 -10 9 8.65 9.21 12 -10 9 -5.44 7.83 -12 -10 -9 -2.24 7.81 -12 10 -9 10.42 4.92 12 10 9 7.93 6.30 -12 10 -10 5.39 5.44 12 10 10 -1.77 5.00 12 -10 10 3.47 8.65 12 -10 10 -11.47 6.50 -12 -10 -10 -6.73 7.19 -12 10 -10 5.59 3.97 12 10 10 4.85 6.29 -12 10 -11 5.39 5.49 12 10 11 -0.72 3.55 12 -10 11 15.63 9.49 12 -10 11 3.91 4.61 -12 -10 -11 14.75 7.42 -12 10 -11 0.91 2.82 12 10 11 4.14 5.04 -12 10 -12 118.69 10.87 12 -10 12 109.29 13.56 -12 -10 -12 109.90 11.90 12 10 12 108.09 10.31 -12 10 -12 88.72 6.73 -12 10 -13 10.55 4.28 12 -10 13 12.81 7.79 -12 -10 -13 7.33 5.29 12 10 13 15.57 5.16 -12 10 -14 65.31 6.55 12 -10 14 84.02 10.58 -12 -10 -14 77.35 8.44 12 10 14 80.44 7.66 12 -10 15 18.57 6.32 12 10 15 8.16 3.44 -12 -10 -15 12.30 4.56 -12 10 -16 4.66 2.50 12 -10 16 2.48 4.11 -12 -10 -16 10.52 3.34 12 10 16 6.02 2.30 12 11 -19 7.64 3.27 12 -11 -19 13.84 2.70 12 11 -18 6.63 2.62 12 11 -18 7.44 3.76 12 -11 -18 4.42 2.26 -12 11 18 3.89 2.13 -12 11 17 1.27 2.27 12 11 -17 -7.33 4.60 12 11 -17 -3.27 2.92 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16.43 8.62 12 -11 -7 13.29 3.63 12 11 -7 16.70 6.08 12 11 -7 17.38 9.34 -12 11 7 20.61 5.36 12 -11 -6 14.18 7.12 12 -11 -6 4.68 3.54 -12 11 6 21.05 5.12 12 11 -6 11.86 8.70 12 11 -6 14.02 5.28 12 11 -6 6.17 8.15 -12 11 6 20.89 5.87 12 11 -5 -12.07 10.74 -12 11 5 -3.22 4.25 12 -11 -5 -7.78 8.76 12 11 -5 -7.33 5.90 12 11 -5 0.58 8.63 -12 11 5 -3.95 5.74 -12 11 4 15.04 6.15 12 11 -4 -0.01 8.64 12 -11 -4 13.91 8.22 12 11 -4 2.48 4.08 12 11 -4 4.28 9.50 -12 11 4 11.03 5.35 -12 11 3 176.09 16.13 12 -11 -3 159.29 16.64 12 11 -3 142.54 17.67 12 11 -3 156.21 18.00 -12 11 3 133.47 15.75 -12 11 2 44.47 10.07 12 11 -2 34.37 10.71 12 -11 -2 35.74 9.59 12 11 -2 47.22 11.90 -12 11 2 22.37 8.11 -12 11 1 61.96 11.23 12 -11 -1 59.71 12.13 12 11 -1 36.99 10.48 12 11 -1 53.54 12.04 12 11 -1 56.76 7.46 -12 11 1 35.02 10.86 -12 11 0 110.02 14.99 12 -11 0 98.77 14.40 12 11 0 90.48 13.63 12 11 0 101.27 14.72 12 11 0 87.56 9.81 -12 11 0 64.40 12.32 -12 11 -1 10.52 7.57 12 11 1 12.33 8.20 12 11 1 16.86 8.32 -12 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5.93 3.61 12 11 12 7.09 3.50 -12 -11 -12 2.72 3.67 -12 11 -12 1.37 2.56 -12 11 -13 31.85 5.02 12 11 13 32.39 4.52 -12 -11 -13 32.94 4.60 -12 11 -14 3.38 2.34 12 12 -15 15.34 3.97 12 -12 -15 10.36 2.29 -12 12 15 10.64 2.72 -12 12 14 -1.37 2.53 12 12 -14 -3.81 3.59 12 12 -14 -7.34 4.64 12 12 -13 -11.06 5.88 12 12 -13 3.64 3.63 12 12 -13 -0.23 3.60 12 -12 -13 -8.96 2.70 -12 12 13 -5.67 3.41 12 12 -12 6.34 4.98 12 12 -12 10.29 4.58 12 -12 -12 2.10 2.25 -12 12 12 0.68 2.90 12 12 -11 42.83 8.47 12 12 -11 27.82 5.98 12 -12 -11 31.52 4.57 -12 12 11 30.86 5.44 12 12 -10 55.95 9.42 -12 12 10 61.92 7.37 12 12 -10 51.95 7.35 12 -12 -10 60.12 6.28 12 12 -9 40.07 5.26 12 12 -9 51.03 7.11 12 12 -9 41.40 8.89 -12 12 9 51.92 7.21 12 12 -8 15.91 7.24 12 -12 -8 31.76 6.52 12 12 -8 17.57 4.90 -12 12 8 19.25 3.37 -12 12 8 19.11 5.06 12 -12 -7 8.43 5.19 12 12 -7 -1.93 7.29 -12 12 7 2.68 2.94 12 12 -7 3.53 3.38 12 12 -6 -6.98 7.99 12 -12 -6 1.75 4.39 -12 12 6 0.50 3.22 12 12 -6 4.00 3.07 -12 12 5 -0.16 4.16 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7.83 13 9 -15 53.11 12.73 13 9 -15 43.64 10.26 13 -9 -15 34.87 7.34 13 9 -14 59.82 13.20 13 9 -14 71.25 10.10 13 9 -14 60.04 11.51 13 -9 -14 68.96 9.85 13 9 -14 90.78 14.25 13 9 -14 68.18 11.72 13 -9 -14 56.28 8.87 13 9 -13 5.04 4.72 13 9 -13 -11.77 8.87 13 -9 -13 5.22 7.64 13 -9 -13 -0.48 5.00 13 9 -13 16.71 9.35 13 9 -13 -9.52 8.59 13 -9 -13 -3.69 5.49 13 9 -12 32.53 9.66 13 -9 -12 61.66 12.00 13 -9 -12 43.45 8.59 13 9 -12 55.26 11.74 13 9 -12 37.07 8.87 13 9 -12 49.61 8.13 13 9 -11 16.30 9.15 13 -9 -11 31.79 9.95 13 9 -11 19.67 7.64 13 -9 -11 38.67 9.62 13 9 -11 35.13 7.39 13 -9 -10 41.94 11.70 13 9 -10 19.86 10.58 13 9 -10 24.96 7.45 13 -9 -10 31.65 8.53 -13 9 10 25.83 5.38 13 9 -10 34.31 7.37 13 -9 -9 42.98 11.06 13 9 -9 15.29 9.63 13 9 -9 23.08 5.96 13 9 -9 37.70 9.54 13 -9 -9 44.32 10.28 13 9 -8 2.39 10.32 13 -9 -8 11.57 6.54 13 9 -8 -3.33 7.58 13 9 -8 9.44 8.51 13 -9 -8 -1.82 7.70 13 9 -7 -3.19 10.25 13 -9 -7 8.01 5.45 13 9 -7 -3.40 6.81 13 9 -7 17.83 9.83 13 -9 -7 11.75 7.15 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369.02 40.83 15 4 0 371.00 41.18 15 4 0 468.33 24.35 15 4 0 454.44 23.84 15 -4 1 125.19 12.29 15 -4 1 137.54 14.81 15 -4 1 135.78 18.47 15 4 1 152.13 16.57 15 -4 1 149.87 28.52 15 4 1 158.21 17.14 -15 4 -1 157.35 19.35 -15 4 -1 112.49 24.62 15 4 1 126.60 24.99 15 4 1 149.58 14.70 15 4 1 144.35 14.45 15 -4 2 342.42 20.20 15 -4 2 427.63 47.34 15 -4 2 396.52 23.14 15 -4 2 410.05 28.95 15 4 2 401.00 24.51 15 4 2 405.57 26.02 -15 4 -2 436.17 30.80 -15 4 -2 350.85 42.39 15 4 2 334.70 40.96 15 4 2 367.42 21.83 15 4 2 393.30 23.33 15 -4 3 26.23 6.97 15 -4 3 38.00 16.09 15 -4 3 29.19 9.19 15 -4 3 28.30 10.68 15 4 3 3.73 5.93 15 4 3 27.43 8.12 -15 4 -3 27.95 10.16 15 4 3 30.25 9.34 -15 4 -3 38.89 14.63 15 4 3 26.61 12.40 15 4 3 16.79 5.99 15 -4 4 15.82 6.19 15 -4 4 23.47 10.77 15 -4 4 10.49 6.30 15 4 4 20.77 6.94 15 -4 4 6.83 7.47 15 4 4 16.14 7.34 15 4 4 11.60 6.53 -15 4 -4 36.35 11.25 -15 4 -4 -3.59 7.77 15 4 4 15.30 10.31 15 4 4 6.42 5.51 15 -4 5 137.42 13.38 15 -4 5 139.76 14.95 15 4 5 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7 -21 28.32 7.52 15 7 -21 29.82 8.36 15 -7 -21 29.95 7.53 15 -7 -20 43.41 6.18 15 7 -20 39.63 10.70 15 7 -20 52.28 9.22 15 7 -20 41.88 11.22 15 7 -20 68.37 11.80 15 -7 -20 55.75 8.95 15 7 -20 51.90 9.30 15 7 -20 58.33 10.65 15 -7 -20 53.33 9.83 15 -7 -19 11.90 3.63 15 7 -19 8.86 8.16 15 7 -19 9.01 6.10 15 7 -19 19.76 9.58 15 7 -19 16.46 8.67 15 -7 -19 13.55 6.09 15 7 -19 11.32 5.36 15 7 -19 8.25 6.29 15 7 -19 14.65 8.11 15 -7 -19 12.18 5.83 15 -7 -18 6.68 3.85 15 7 -18 3.88 9.96 15 7 -18 2.83 9.06 15 7 -18 -2.01 6.02 15 7 -18 10.02 8.31 15 -7 -18 3.32 4.71 15 7 -18 -2.02 5.24 15 7 -18 6.50 6.65 15 7 -18 5.15 7.25 15 -7 -18 2.24 5.18 15 -7 -17 26.39 5.89 15 7 -17 34.98 13.24 15 7 -17 22.12 10.76 15 7 -17 27.19 7.75 15 7 -17 41.94 11.17 -15 7 17 21.74 4.31 15 -7 -17 28.63 7.70 15 7 -17 27.37 8.64 15 7 -17 36.65 9.96 15 7 -17 44.01 10.65 15 -7 -17 29.07 8.23 15 -7 -16 117.61 11.22 15 7 -16 109.27 13.53 15 7 -16 138.31 20.84 15 7 -16 123.31 19.78 15 7 -16 118.65 13.00 15 7 -16 127.42 16.91 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7 -4 -8.23 9.00 15 -7 -4 -1.90 8.47 15 7 -4 -1.46 8.83 -15 7 3 101.82 14.22 15 7 -3 111.66 13.34 15 7 -3 100.46 14.73 15 -7 -3 102.40 16.95 15 7 -3 95.27 16.30 -15 7 2 55.58 11.39 15 7 -2 59.36 9.99 15 7 -2 67.23 13.24 15 -7 -2 63.86 14.33 15 7 -2 55.50 13.38 -15 7 1 177.82 20.30 15 7 -1 186.62 16.68 15 7 -1 189.25 18.95 15 7 -1 176.41 21.06 15 -7 -1 198.33 22.65 15 -7 0 50.89 8.28 15 -7 0 53.98 14.42 15 7 0 42.56 11.81 15 -7 0 41.69 12.56 -15 7 0 40.36 11.67 15 7 0 48.49 10.59 15 7 0 55.97 10.60 15 -7 1 111.14 11.31 15 -7 1 104.45 16.97 15 7 1 98.27 15.56 15 -7 1 98.99 16.54 -15 7 -1 96.01 16.71 15 7 1 85.62 11.97 15 7 1 96.37 10.64 15 7 1 113.03 13.64 15 -7 2 105.79 16.56 -15 7 -2 97.47 18.16 15 -7 2 126.39 19.20 15 7 2 105.31 15.54 15 -7 2 123.17 11.76 15 7 2 116.68 12.10 15 7 2 104.41 13.28 15 -7 3 56.95 12.62 -15 7 -3 76.63 15.76 15 -7 3 66.98 14.94 15 7 3 66.33 11.98 15 -7 3 78.22 10.03 15 7 3 70.11 10.35 15 7 3 79.94 12.19 15 -7 4 61.87 14.53 -15 -7 -4 83.85 13.10 15 -7 4 72.30 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7.42 3.01 15 -7 16 11.89 3.49 15 7 16 9.74 3.12 -15 -7 -17 47.81 7.88 15 -7 17 48.14 6.90 15 -7 17 48.89 5.58 15 7 17 43.22 5.64 -15 -7 -17 36.69 5.82 15 -7 17 38.54 6.77 -15 -7 -18 20.66 5.28 15 -7 18 42.59 4.68 15 7 18 33.06 4.54 -15 -7 -18 31.62 5.00 15 -7 18 31.87 4.79 -15 -7 -19 22.22 4.13 15 -8 -24 62.08 4.72 15 8 -23 24.88 5.35 15 8 -23 32.52 5.50 15 -8 -23 19.90 3.80 15 8 -22 105.25 9.75 15 8 -22 114.28 9.80 15 8 -22 120.97 11.08 15 -8 -22 120.08 8.37 15 -8 -22 87.19 8.63 15 -8 -21 123.10 10.62 15 8 -21 120.08 11.01 15 8 -21 116.03 12.77 15 8 -21 137.87 12.74 15 8 -21 138.58 11.86 15 -8 -21 116.45 10.37 15 -8 -21 127.41 9.33 15 8 -20 15.55 5.86 15 8 -20 15.08 7.84 15 8 -20 21.71 7.80 15 8 -20 17.84 7.00 15 -8 -20 19.40 5.42 15 8 -20 25.69 7.19 15 -8 -20 12.70 4.92 15 8 -19 2.32 6.43 15 8 -19 -0.63 4.60 15 8 -19 -5.01 7.82 15 8 -19 3.56 5.86 15 -8 -19 -2.63 4.59 15 8 -19 12.70 6.67 15 -8 -19 -2.94 4.13 15 8 -18 -0.27 7.39 15 8 -18 1.25 4.81 15 8 -18 -1.30 8.97 15 8 -18 1.87 5.96 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16 14.65 6.74 16 6 16 11.72 4.86 -16 6 -16 1.50 2.77 16 -6 16 1.65 3.18 -16 -6 -16 13.57 6.65 16 -6 16 8.86 4.33 -16 -6 -17 -0.23 3.49 16 -6 17 7.13 5.12 16 6 17 7.35 3.70 -16 6 -17 1.64 1.87 16 -6 17 7.43 3.41 -16 -6 -17 3.61 4.91 -16 -6 -18 37.69 6.54 16 -6 18 35.25 6.25 -16 -6 -18 32.93 5.02 16 -6 18 48.90 4.85 16 6 18 38.19 5.05 16 6 19 6.04 2.30 -16 -6 -19 19.11 4.25 16 -7 -25 37.31 4.16 16 -7 -24 7.59 3.54 16 -7 -24 4.58 2.24 16 -7 -24 3.04 2.30 16 -7 -24 1.26 2.72 16 7 -23 221.63 13.00 16 7 -23 201.03 12.63 16 7 -23 214.03 13.21 16 -7 -23 194.42 12.85 16 -7 -23 213.54 10.42 16 -7 -22 -2.24 3.28 16 7 -22 12.96 5.35 16 7 -22 16.08 7.82 16 7 -22 6.42 4.99 16 7 -22 13.61 5.90 16 -7 -22 1.52 3.83 16 -7 -21 1.26 2.62 16 -7 -21 -1.00 3.25 16 -7 -21 -0.22 3.56 16 7 -21 2.83 5.24 16 7 -21 3.46 7.47 16 7 -21 7.08 5.26 16 7 -21 1.93 5.08 16 -7 -21 2.63 4.22 16 -7 -20 1.04 3.12 16 -7 -20 4.04 4.54 16 7 -20 0.09 6.79 16 7 -20 3.88 5.31 16 7 -20 2.33 7.82 16 7 -20 0.64 5.28 16 7 -20 2.36 5.58 16 -7 -20 -1.34 4.55 16 -7 -19 2.33 2.85 16 -7 -19 -0.11 4.23 16 7 -19 0.78 8.24 16 7 -19 -1.88 5.05 16 7 -19 5.04 8.73 16 7 -19 -4.65 5.47 16 7 -19 -0.34 5.43 16 7 -19 2.34 6.58 16 -7 -19 6.16 5.20 16 -7 -18 8.41 3.99 16 -7 -18 1.63 5.00 16 7 -18 -2.11 8.86 16 7 -18 4.09 5.81 16 7 -18 5.25 9.59 16 7 -18 5.38 5.24 16 7 -18 5.11 5.73 16 7 -18 14.15 7.76 16 -7 -18 -0.44 5.29 16 -7 -17 1.52 3.07 16 7 -17 -19.14 13.11 16 7 -17 8.65 9.50 16 7 -17 0.10 5.90 16 -7 -17 3.25 5.01 16 7 -17 11.68 7.46 16 7 -17 4.68 5.81 16 7 -17 4.25 7.06 16 -7 -17 0.35 5.32 16 -7 -16 -2.82 4.26 16 7 -16 -0.62 10.97 16 7 -16 6.86 9.70 16 7 -16 7.56 6.84 16 7 -16 1.73 5.01 -16 7 16 1.38 2.60 16 -7 -16 0.92 4.47 16 7 -16 7.17 7.78 16 7 -16 1.29 5.68 16 7 -16 3.38 6.10 16 -7 -16 0.09 5.64 16 -7 -15 163.23 13.00 16 7 -15 150.50 15.85 16 7 -15 178.49 22.98 16 7 -15 158.31 21.06 16 7 -15 167.66 16.06 16 -7 -15 173.49 15.99 16 7 -15 160.47 17.27 16 7 -15 176.44 17.34 16 7 -15 168.31 17.43 16 -7 -15 181.30 18.05 16 -7 -14 12.00 4.37 16 7 -14 32.22 13.86 16 7 -14 21.79 8.21 16 7 -14 30.75 9.43 16 -7 -14 28.99 8.31 16 7 -14 24.41 9.44 16 7 -14 33.15 10.21 16 7 -14 25.53 9.11 16 -7 -14 17.41 8.17 16 -7 -13 337.51 18.50 16 7 -13 341.03 22.53 16 -7 -13 379.42 24.97 16 7 -13 363.66 25.23 16 7 -13 331.72 25.20 16 7 -13 343.74 24.55 16 -7 -13 309.23 19.70 16 7 -13 363.56 25.02 16 -7 -13 349.18 25.77 16 7 -12 21.26 7.74 16 7 -12 34.33 10.96 16 -7 -12 32.30 10.90 16 -7 -12 14.36 5.05 16 7 -12 24.70 9.08 16 -7 -12 22.83 8.23 16 7 -12 19.17 8.72 16 -7 -12 23.79 8.98 16 -7 -11 77.42 9.43 16 7 -11 72.27 11.09 16 -7 -11 83.60 14.00 16 7 -11 110.61 16.40 16 7 -11 80.51 10.91 16 7 -11 88.13 14.11 16 7 -11 87.09 13.24 16 -7 -11 88.81 13.92 16 7 -10 4.84 5.60 16 -7 -10 13.65 7.81 16 7 -10 11.70 10.17 16 -7 -10 0.90 4.09 16 7 -10 -0.21 6.11 16 7 -10 3.80 5.89 16 7 -10 16.18 7.79 16 -7 -10 9.62 6.83 16 -7 -9 127.27 12.17 16 7 -9 137.80 13.86 16 7 -9 139.07 16.75 16 7 -9 148.02 15.80 16 -7 -9 185.99 18.79 16 7 -9 147.53 19.40 16 7 -9 142.86 16.21 16 -7 -9 151.68 17.58 16 7 -8 17.31 6.54 16 -7 -8 0.86 7.89 16 7 -8 14.77 9.68 16 7 -8 6.33 6.07 16 -7 -8 -0.31 6.43 16 7 -8 -5.56 8.69 16 -7 -7 30.36 9.48 16 7 -7 25.04 12.55 16 7 -7 33.33 7.67 16 -7 -7 27.76 8.88 16 7 -7 28.03 7.13 16 7 -7 33.96 10.15 16 -7 -6 35.38 9.66 16 7 -6 49.73 13.76 16 7 -6 44.70 8.59 16 7 -6 39.74 8.36 16 -7 -6 42.13 9.57 16 7 -6 48.89 10.62 -16 7 5 2.19 5.02 16 7 -5 -0.59 8.17 16 -7 -5 1.33 6.51 16 7 -5 3.32 5.09 16 -7 -5 -1.76 9.30 16 7 -5 11.92 10.57 16 -7 -5 -9.37 8.92 16 7 -4 51.13 12.42 -16 7 4 63.26 10.90 16 -7 -4 42.58 10.41 16 7 -4 44.09 9.06 16 -7 -4 54.88 13.25 16 7 -4 50.24 13.73 16 -7 -4 46.52 11.52 16 7 -3 333.58 27.58 -16 7 3 308.33 23.38 16 -7 -3 269.18 22.86 16 7 -3 268.13 19.43 16 -7 -3 275.36 26.17 16 7 -3 280.88 25.90 16 7 -2 5.26 9.85 -16 7 2 11.82 8.69 16 7 -2 2.11 5.67 16 7 -2 9.36 10.88 16 -7 -2 8.79 9.92 16 7 -1 -10.51 10.85 -16 7 1 6.25 7.41 16 7 -1 -4.57 8.19 16 -7 -1 2.26 8.63 16 7 -1 -5.14 6.45 16 7 0 78.10 14.59 -16 7 0 79.97 15.17 16 7 0 59.18 8.70 16 -7 0 76.94 15.88 16 7 0 73.29 13.83 16 7 0 72.04 11.59 16 -7 1 92.54 16.76 16 7 1 95.47 14.96 16 7 1 87.06 14.90 -16 7 -1 91.68 15.54 16 -7 1 101.43 10.44 16 7 1 92.55 12.70 16 7 1 82.43 10.12 16 -7 2 12.47 9.64 16 -7 2 6.79 8.55 16 7 2 14.57 8.39 16 7 2 4.53 4.49 16 7 2 11.68 9.42 -16 7 -2 5.56 7.27 16 -7 2 7.60 4.49 16 7 2 12.56 7.46 16 -7 3 4.15 8.35 16 -7 3 6.97 10.07 16 7 3 9.73 7.92 16 7 3 4.93 4.82 16 7 3 -1.39 8.49 -16 7 -3 -10.98 9.63 16 -7 3 1.56 4.53 16 7 3 0.60 6.14 16 -7 4 207.91 20.46 16 -7 4 161.01 21.05 16 7 4 193.61 17.03 16 7 4 219.66 19.97 -16 7 -4 225.66 23.30 16 -7 4 224.18 15.40 16 7 4 184.68 15.38 16 7 4 203.96 18.09 16 -7 5 3.08 8.36 16 7 5 8.42 6.24 16 -7 5 13.79 9.86 16 7 5 12.03 5.94 16 7 5 12.75 8.31 -16 7 -5 11.64 8.00 16 -7 5 4.99 4.91 16 7 5 10.82 7.04 16 -7 6 87.37 14.26 16 -7 6 77.79 15.21 16 7 6 85.62 10.06 -16 -7 -6 86.48 11.27 16 7 6 78.56 12.46 -16 7 -6 103.51 16.20 16 -7 6 88.59 10.07 16 7 6 86.36 10.80 16 7 6 84.23 11.78 16 -7 7 3.66 8.41 -16 -7 -7 17.44 7.47 16 -7 7 10.40 8.69 16 7 7 13.41 5.81 16 7 7 21.29 7.98 -16 7 -7 26.95 9.45 16 -7 7 15.02 5.80 16 7 7 14.67 6.75 16 -7 8 1.46 7.75 -16 -7 -8 1.78 5.43 16 -7 8 1.72 7.62 16 7 8 9.83 5.71 16 7 8 7.12 6.50 -16 7 -8 10.98 7.86 16 -7 8 5.93 5.02 16 7 8 7.17 6.23 16 -7 9 -7.44 7.65 -16 -7 -9 5.58 5.72 16 -7 9 4.93 7.76 16 7 9 -0.43 4.65 16 7 9 6.13 5.15 -16 7 -9 8.24 6.57 16 -7 9 -2.14 4.27 16 7 9 2.81 5.52 16 -7 10 12.03 8.16 -16 -7 -10 25.82 7.14 16 -7 10 20.57 9.22 16 7 10 19.02 6.45 16 7 10 17.52 5.31 -16 7 -10 24.84 7.83 16 -7 10 17.45 5.35 16 7 10 15.19 6.24 16 -7 11 22.88 8.67 -16 -7 -11 24.88 6.77 16 -7 11 23.98 8.12 16 7 11 13.85 6.16 16 7 11 12.97 4.61 -16 7 -11 19.02 7.02 16 -7 11 24.45 5.79 -16 7 -11 9.89 3.25 16 7 11 10.58 5.41 16 -7 12 -5.11 6.50 -16 -7 -12 9.07 5.09 16 -7 12 6.90 6.50 16 7 12 6.51 4.53 -16 7 -12 6.51 4.96 16 -7 12 2.22 3.65 16 7 12 1.05 4.58 16 -7 13 -3.82 6.12 -16 -7 -13 4.14 4.39 16 -7 13 0.34 5.26 16 7 13 1.52 4.02 -16 7 -13 -2.52 4.52 16 -7 13 1.60 3.77 16 7 13 -5.53 4.58 16 -7 14 19.51 6.35 -16 -7 -14 11.76 4.77 16 -7 14 16.59 6.57 16 7 14 19.68 5.13 -16 7 -14 19.81 5.04 16 -7 14 17.00 4.40 16 7 14 14.60 4.08 16 -7 15 22.11 6.15 -16 -7 -15 22.84 5.13 16 -7 15 23.78 6.67 16 7 15 18.92 4.49 -16 7 -15 22.89 4.42 16 -7 15 34.86 5.11 16 7 15 17.72 3.40 -16 -7 -16 16.49 4.20 16 -7 16 16.24 5.44 16 7 16 24.38 4.48 -16 7 -16 21.17 3.28 -16 -7 -16 23.56 6.24 16 -7 16 3.79 3.10 16 -7 16 20.61 3.94 16 7 17 4.52 2.53 -16 -7 -17 9.11 4.50 -16 -7 -17 6.61 2.92 16 -7 17 2.99 2.86 16 -7 17 2.70 2.24 16 -8 -23 1.91 2.17 16 -8 -22 17.86 4.15 16 -8 -22 10.10 2.82 16 8 -21 106.99 9.54 16 8 -21 89.16 10.46 16 8 -21 108.00 9.70 16 -8 -21 85.53 8.35 16 -8 -21 101.30 7.50 16 -8 -20 11.34 3.66 16 8 -20 22.20 6.33 16 8 -20 16.13 8.06 16 -8 -20 13.84 4.88 16 8 -20 14.00 5.76 16 -8 -20 13.33 4.81 16 8 -19 124.52 11.86 16 8 -19 116.50 11.13 16 8 -19 109.40 14.07 16 8 -19 89.66 12.08 16 -8 -19 100.82 10.44 16 -8 -19 130.04 11.27 16 8 -18 0.65 6.81 16 8 -18 5.63 5.62 16 8 -18 -3.63 7.62 16 -8 -18 -2.26 4.82 16 8 -18 12.73 6.91 16 -8 -18 0.03 4.14 -16 8 17 83.49 6.21 16 -8 -17 107.30 11.41 16 8 -17 111.54 12.49 16 8 -17 92.70 14.55 16 8 -17 87.96 14.22 16 8 -17 106.45 11.36 16 -8 -17 90.51 10.77 16 8 -16 -5.18 9.43 16 8 -16 -3.36 7.55 16 8 -16 12.03 5.71 16 -8 -16 3.05 4.86 -16 8 16 1.36 2.57 16 8 -16 13.21 5.66 16 8 -16 13.80 7.16 16 -8 -16 -3.41 4.73 16 8 -15 33.06 12.57 16 8 -15 54.51 13.27 16 8 -15 53.92 9.36 16 8 -15 52.42 9.22 -16 8 15 50.59 6.40 16 -8 -15 53.80 9.03 16 8 -15 63.30 10.87 16 -8 -15 49.34 9.16 16 8 -14 74.40 10.61 16 8 -14 72.27 14.86 16 8 -14 59.58 10.14 16 -8 -14 68.06 10.28 16 8 -14 60.16 9.17 16 8 -14 62.41 10.94 16 -8 -14 65.42 11.47 16 8 -13 10.04 5.98 16 8 -13 14.29 8.09 16 -8 -13 14.68 8.20 16 -8 -13 13.12 6.56 16 8 -13 13.95 6.40 16 8 -13 19.16 8.37 16 -8 -13 10.87 6.99 16 8 -12 42.46 8.65 16 8 -12 30.22 7.81 16 8 -12 45.45 10.78 16 -8 -12 42.37 10.34 16 8 -12 41.00 9.90 16 -8 -12 42.24 9.62 16 8 -11 127.76 13.10 16 8 -11 114.89 11.57 16 8 -11 115.67 14.16 16 -8 -11 107.07 11.23 16 -8 -11 153.38 16.97 16 8 -11 163.19 18.17 16 8 -11 143.96 15.41 16 -8 -11 136.19 16.05 16 8 -10 63.20 9.22 16 8 -10 56.90 10.14 16 8 -10 64.07 10.87 16 8 -10 84.49 14.80 16 -8 -10 75.13 12.67 16 8 -10 70.41 10.99 16 -8 -10 70.36 12.25 16 8 -9 97.21 10.61 16 -8 -9 112.88 15.11 16 8 -9 123.24 17.60 16 8 -9 110.84 12.97 16 -8 -9 107.12 14.11 16 8 -9 104.05 13.16 16 8 -9 88.59 12.65 16 -8 -8 4.61 6.94 16 8 -8 17.43 10.66 16 8 -8 14.01 6.61 16 -8 -8 6.32 7.28 16 8 -8 11.55 6.96 16 8 -8 5.16 5.68 16 -8 -7 149.01 16.80 16 8 -7 180.80 21.28 16 8 -7 148.98 14.27 16 -8 -7 144.36 16.34 16 8 -7 155.89 17.08 16 8 -7 141.00 16.05 16 -8 -6 -5.57 8.77 16 8 -6 15.09 10.84 16 8 -6 4.92 4.83 16 -8 -6 -0.58 5.66 16 8 -6 1.85 4.73 16 8 -6 -2.40 8.26 -16 8 5 8.52 5.11 16 8 -5 3.13 8.56 16 -8 -5 4.86 5.34 16 8 -5 7.88 5.19 16 -8 -5 -3.90 8.43 16 8 -5 14.01 10.17 -16 8 4 47.63 9.42 16 8 -4 51.89 13.13 16 8 -4 46.37 9.29 16 -8 -4 40.27 9.73 16 8 -4 62.12 14.53 16 -8 -4 46.22 10.93 -16 8 3 73.66 11.66 16 8 -3 80.54 14.50 16 -8 -3 51.76 11.01 16 8 -3 64.89 10.07 16 8 -3 69.23 14.29 16 -8 -3 49.16 10.65 -16 8 2 34.69 9.78 16 8 -2 40.87 12.49 16 -8 -2 30.14 9.13 16 8 -2 30.90 8.01 16 8 -2 34.35 11.25 16 -8 -2 35.42 11.75 16 -8 -2 21.04 8.70 -16 8 1 86.80 13.64 16 8 -1 83.38 15.26 16 -8 -1 78.83 13.51 16 8 -1 81.73 11.12 16 8 -1 78.62 14.49 16 -8 -1 82.82 15.91 -16 8 0 25.08 9.33 16 8 0 17.90 9.62 16 -8 0 31.61 9.84 16 8 0 33.39 8.49 16 -8 0 25.17 10.65 16 8 0 11.30 8.78 16 8 1 98.10 15.68 -16 8 -1 102.71 16.65 16 -8 1 82.59 13.34 16 8 1 92.85 12.24 16 -8 1 90.78 15.96 16 8 1 103.33 14.78 16 8 2 212.46 20.73 -16 8 -2 201.67 21.88 16 -8 2 171.68 17.66 16 8 2 216.63 17.36 16 -8 2 181.24 21.70 16 8 2 197.62 18.23 16 8 3 -0.85 7.92 -16 8 -3 4.30 7.80 16 -8 3 2.47 8.32 16 8 3 7.46 7.03 16 8 3 9.25 6.68 16 -8 4 4.50 8.63 16 -8 4 6.85 7.78 16 8 4 2.22 5.03 16 8 4 -3.86 4.56 16 8 4 -3.36 8.33 -16 8 -4 5.36 7.91 16 -8 4 -1.82 4.43 16 8 4 -2.22 5.77 16 -8 5 -12.63 9.37 16 8 5 -0.98 4.42 16 -8 5 5.94 7.63 16 8 5 -2.80 4.08 16 8 5 -0.46 7.01 -16 8 -5 14.75 8.92 16 -8 5 1.28 4.53 16 8 5 -2.82 6.15 16 -8 6 17.82 8.84 16 8 6 34.30 6.38 -16 -8 -6 30.54 7.31 16 -8 6 26.99 10.58 16 8 6 23.22 5.74 16 8 6 24.92 8.30 -16 8 -6 42.26 10.66 16 -8 6 25.82 6.05 16 8 6 20.43 7.03 16 -8 7 1.40 8.13 -16 -8 -7 0.01 4.34 16 -8 7 -6.37 8.48 16 8 7 -1.08 3.93 16 8 7 5.46 5.61 -16 8 -7 4.09 7.77 16 -8 7 0.09 4.06 16 8 7 0.63 5.91 16 -8 8 -0.30 7.97 -16 -8 -8 2.80 4.36 16 -8 8 -2.99 6.81 16 8 8 -5.72 4.47 16 8 8 1.86 4.71 -16 8 -8 1.01 5.72 16 -8 8 -0.04 3.78 16 8 8 -2.13 5.76 16 -8 9 16.73 8.87 -16 -8 -9 20.90 6.48 16 -8 9 18.70 7.96 16 8 9 22.62 5.61 16 8 9 20.49 5.74 -16 8 -9 29.31 7.55 16 -8 9 26.15 5.91 -16 8 -9 13.60 4.25 16 8 9 21.15 6.31 16 -8 10 11.68 6.76 -16 -8 -10 21.56 6.14 16 -8 10 4.61 5.85 16 8 10 19.62 5.20 16 8 10 15.18 4.35 -16 8 -10 7.82 5.10 16 -8 10 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1.98 2.16 26 3 -9 3.23 2.96 26 3 -9 9.52 3.29 26 -3 -8 49.73 4.92 26 3 -8 38.34 5.12 26 3 -8 48.73 6.03 26 3 -7 0.32 2.42 26 -3 -7 7.40 3.21 26 -3 -7 2.10 2.53 26 3 -7 5.49 3.32 26 3 -6 19.38 3.75 26 -3 -6 19.80 3.85 26 -3 -6 28.18 3.87 26 3 -6 19.50 4.46 26 3 -5 -3.53 2.71 26 -3 -5 0.24 2.38 26 3 -5 -5.08 3.53 26 -3 -5 -9.15 3.03 26 3 -4 9.75 3.42 26 -3 -4 4.65 2.00 26 3 -3 -3.51 2.78 26 -3 -3 -3.21 2.20 0 0 0 0.00 0.00 TITL 011hmt23_auto in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 1.54184 21.380916 11.882291 26.679584 90.0000 100.9946 90.0000 ZERR 5.00 0.000410 0.000212 0.000539 0.0000 0.0019 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O I UNIT 290.00 340.00 30.00 45.00 10.00 REM CrysAlisPro recorded range (K): Min=149.9; max=150.2; aver:150.0 TEMP -123 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 77300 _shelx_fab_file ; -26 0 -2 0.0607 -1.2354 -26 0 0 0.1624 -0.6890 -26 0 2 2.0527 0.9567 -26 0 4 -0.1677 2.2744 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-0.4117 12 8 14 1.1388 -0.0619 12 8 15 -0.1569 -0.1028 12 8 16 -0.0872 -0.3042 12 8 17 0.1028 -0.1555 12 8 18 -1.8998 -0.2950 12 8 19 -0.1154 0.4568 12 8 20 -0.4246 -0.1252 12 9 12 -3.4516 0.2722 12 9 13 -2.0159 0.0432 12 9 14 -0.3512 -0.0846 12 9 15 -1.1230 0.0464 12 9 16 2.4777 -0.1676 12 9 17 0.9328 0.0043 12 9 18 -1.6565 -0.3115 12 9 19 1.4309 -0.2794 12 10 12 0.5630 -0.3100 12 10 13 0.7486 -0.2229 12 10 14 -0.0803 -0.1588 12 10 15 -1.7056 0.1855 12 10 16 -0.2152 -0.0224 12 11 12 -2.1486 0.0070 12 11 13 -0.8312 0.0259 12 11 14 -0.4930 -0.5906 13 0 13 -4.9981 -1.5475 13 0 15 3.8344 -0.5578 13 0 17 1.6440 -2.2597 13 0 19 -1.5300 -3.1282 13 0 21 -2.8699 -2.5315 13 0 23 0.2009 -1.2780 13 0 25 0.7496 -0.4091 13 1 13 -2.2095 -2.1192 13 1 14 -0.8556 -1.2748 13 1 15 -1.9557 -0.8718 13 1 16 -1.2891 0.2387 13 1 17 0.4801 -0.4222 13 1 18 2.8882 1.5244 13 1 19 2.0746 -0.4208 13 1 20 2.3083 1.7095 13 1 21 1.0671 -0.5898 13 1 22 -2.6720 1.0369 13 1 23 -0.2861 -0.5610 13 1 24 -4.6507 -0.0307 13 1 25 0.1427 -0.2787 13 2 13 0.5056 1.1101 13 2 14 1.4647 -0.0184 13 2 15 5.2600 0.7739 13 2 16 -1.7902 0.4869 13 2 17 0.3697 -0.3428 13 2 18 -0.2305 0.7861 13 2 19 -2.4756 -0.7391 13 2 20 1.7561 0.7594 13 2 21 -1.0902 -0.6387 13 2 22 -0.7290 0.6895 13 2 23 0.9799 -0.0154 13 2 24 -1.1372 0.5154 13 2 25 1.4510 0.2606 13 3 13 -4.3454 1.0381 13 3 14 -0.1658 -0.1291 13 3 15 -1.6468 0.6330 13 3 16 -2.6067 0.2610 13 3 17 1.8385 0.0328 13 3 18 0.1017 0.4041 13 3 19 -0.8374 -0.1236 13 3 20 2.7345 0.1956 13 3 21 -0.8988 -0.1921 13 3 22 -0.0859 -0.3350 13 3 23 -0.7010 -0.3711 13 3 24 -3.3916 -0.9344 13 3 25 -0.1337 -0.2407 13 4 13 -3.3634 -0.5112 13 4 14 5.0098 -0.7860 13 4 15 1.2688 -0.6582 13 4 16 0.1180 -0.7210 13 4 17 1.5315 -0.8671 13 4 18 0.9067 -0.6111 13 4 19 -0.3567 -0.8005 13 4 20 3.1040 -0.2368 13 4 21 -0.7862 -0.3640 13 4 22 1.0432 0.3856 13 4 23 -0.4362 0.3026 13 4 24 0.3513 0.5518 13 5 13 -9.4057 0.7506 13 5 14 1.8845 0.0651 13 5 15 -5.2152 0.8615 13 5 16 -1.2516 0.3777 13 5 17 -0.1209 0.6158 13 5 18 -1.7921 0.4942 13 5 19 -1.3579 0.4305 13 5 20 1.4302 0.4096 13 5 21 -0.9396 0.0022 13 5 22 0.6275 0.1907 13 5 23 0.6096 -0.2553 13 6 13 0.9855 -0.4862 13 6 14 0.5649 -0.3966 13 6 15 -1.4240 -0.6144 13 6 16 -1.7696 -0.1980 13 6 17 -0.3182 -0.7323 13 6 18 -4.4111 -0.0319 13 6 19 1.0324 -0.6574 13 6 20 -1.4476 -0.0915 13 6 21 -0.1443 -0.6587 13 6 22 0.8748 -0.0141 13 7 13 0.6500 0.3975 13 7 14 -1.4755 0.2199 13 7 15 1.4935 0.5353 13 7 16 1.0097 0.1278 13 7 17 -0.1635 0.3331 13 7 18 -0.2796 -0.1581 13 7 19 0.2530 0.3564 13 7 20 -1.9756 -0.3073 13 7 21 -1.7234 0.4451 13 8 13 2.4587 -0.3620 13 8 14 0.4958 -0.3525 13 8 15 0.1774 -0.1635 13 8 16 0.5058 -0.5576 13 8 17 -0.5538 0.2955 13 8 18 -1.1136 -0.0157 13 8 19 1.9800 0.5421 13 9 13 0.5118 0.0405 13 9 14 -0.9440 -0.1187 13 9 15 1.0646 0.3468 13 9 16 0.7499 -0.4706 13 9 17 -2.2767 0.0248 13 10 13 -0.6007 0.1024 13 10 14 -1.7993 -0.1028 13 10 15 0.7602 0.2765 14 0 14 5.5412 6.2288 14 0 16 -0.9826 4.1004 14 0 18 -2.9617 2.0869 14 0 20 -4.4969 0.6364 14 0 22 -1.8127 -0.9476 14 0 24 1.2205 -1.7397 14 1 14 -2.0348 -3.1466 14 1 15 -0.8847 -1.3465 14 1 16 0.8006 -1.7163 14 1 17 1.0853 -1.2685 14 1 18 0.7148 -1.0468 14 1 19 -1.1407 -0.7836 14 1 20 -1.2051 -0.9719 14 1 21 -2.3513 0.1230 14 1 22 -1.9059 -0.5802 14 1 23 -2.2872 0.9293 14 1 24 -0.4401 -0.0944 14 2 14 3.8412 1.4023 14 2 15 -1.5639 0.7825 14 2 16 -1.3690 1.3909 14 2 17 1.1244 0.4967 14 2 18 -1.1175 1.2075 14 2 19 2.4129 0.6311 14 2 20 -0.7410 0.6929 14 2 21 -0.5732 0.5651 14 2 22 -0.2220 -0.1003 14 2 23 -0.4416 0.1677 14 2 24 0.9381 -0.4141 14 3 14 2.7649 0.2017 14 3 15 -3.6485 -0.3490 14 3 16 1.8298 0.3212 14 3 17 -1.3512 -0.1427 14 3 18 -2.0005 0.3434 14 3 19 0.3865 -0.0848 14 3 20 -1.9844 0.2415 14 3 21 -2.1983 0.0639 14 3 22 -1.6786 0.2606 14 3 23 -4.3172 0.1645 14 3 24 0.6073 0.2243 14 4 14 4.6266 1.2019 14 4 15 -1.9555 -0.0821 14 4 16 1.6982 0.6145 14 4 17 1.0717 -0.1940 14 4 18 -1.1894 0.3608 14 4 19 2.3628 -0.0709 14 4 20 -0.9471 0.1846 14 4 21 1.1895 -0.1912 14 4 22 -0.2494 -0.2287 14 4 23 -0.5778 -0.6539 14 5 14 -0.9262 -0.2284 14 5 15 -0.7063 0.0182 14 5 16 0.2577 -0.0847 14 5 17 1.5260 -0.2081 14 5 18 -2.1223 0.1720 14 5 19 2.7934 -0.2283 14 5 20 -1.4838 0.2354 14 5 21 -0.1010 0.3321 14 5 22 0.1651 0.5981 14 6 14 -4.4162 0.2731 14 6 15 -0.9191 0.1947 14 6 16 -2.4843 0.0827 14 6 17 -1.6535 -0.2182 14 6 18 -1.2365 0.0075 14 6 19 1.6542 -0.3946 14 6 20 -0.6303 -0.4536 14 6 21 1.4063 -0.1296 14 7 14 -1.4529 -0.5392 14 7 15 -0.3916 -0.2262 14 7 16 -1.6223 -0.2616 14 7 17 -1.6455 -0.0184 14 7 18 -1.0571 0.3355 14 7 19 -2.1952 0.0980 14 7 20 -1.7455 0.1683 14 8 14 -0.1591 0.4709 14 8 15 0.2810 0.5300 14 8 16 -0.2981 0.1843 14 8 17 -0.6831 0.0807 14 8 18 1.7538 0.1250 14 9 14 -0.3248 -0.7339 14 9 15 0.6264 -0.5186 14 9 16 -2.2986 -0.3408 14 10 14 0.1925 0.4726 15 0 15 -2.7028 2.6278 15 0 17 -1.5918 1.4857 15 0 19 -2.5065 2.3996 15 0 21 1.0240 2.6270 15 0 23 3.6752 2.1813 15 1 15 1.2011 1.0811 15 1 16 -0.2611 1.0401 15 1 17 -0.6959 -0.0198 15 1 18 -2.2108 0.0819 15 1 19 -2.4164 -0.6124 15 1 20 -1.1912 -0.9565 15 1 21 -1.9124 -0.4852 15 1 22 -1.0689 -1.0536 15 1 23 0.3811 -0.3655 15 2 15 -4.2705 -1.1129 15 2 16 1.5415 0.6542 15 2 17 -0.2779 -0.8292 15 2 18 1.3314 0.3735 15 2 19 -0.4067 -0.0894 15 2 20 -1.4023 -0.0466 15 2 21 -0.2787 0.0977 15 2 22 -0.0227 -0.0461 15 2 23 0.7424 0.6172 15 3 15 -0.1837 -0.2839 15 3 16 -1.4068 0.9652 15 3 17 -1.1696 0.1268 15 3 18 -0.7433 0.4635 15 3 19 -0.5133 0.5441 15 3 20 -2.3863 0.3334 15 3 21 -0.4118 0.4899 15 3 22 -2.0501 0.2412 15 3 23 1.3284 0.0947 15 4 15 0.6372 0.3721 15 4 16 -1.1961 -0.1418 15 4 17 -0.4779 0.5229 15 4 18 -0.7474 -0.1767 15 4 19 0.1874 0.3053 15 4 20 -0.3760 -0.4740 15 4 21 -0.9409 -0.1681 15 4 22 -1.9711 -0.6402 15 5 15 4.2786 0.0892 15 5 16 0.5250 -0.0582 15 5 17 1.3310 0.1507 15 5 18 -0.1997 0.3656 15 5 19 0.4677 0.2226 15 5 20 -1.0351 1.0102 15 5 21 0.6249 0.4834 15 6 15 -0.1889 0.2298 15 6 16 0.0327 0.1624 15 6 17 -0.6453 0.1241 15 6 18 2.9978 0.0859 15 6 19 -0.3414 -0.4134 15 6 20 1.1759 0.3529 15 7 15 -0.3186 -0.0952 15 7 16 -0.9470 -0.3353 15 7 17 -0.7450 0.0273 15 7 18 -0.9780 -0.0335 15 7 19 -0.5904 -0.7908 15 8 15 -0.1329 -0.0197 15 8 16 -1.1901 0.0788 15 8 17 0.7965 0.1172 15 9 15 0.1845 0.0468 16 0 16 1.3144 -2.7389 16 0 18 0.5191 -1.2196 16 0 20 4.3303 -0.0512 16 0 22 4.3978 1.1699 16 1 16 -0.4705 2.4342 16 1 17 -0.7665 1.1799 16 1 18 -1.5404 1.1662 16 1 19 0.4625 1.1698 16 1 20 -0.2915 0.3437 16 1 21 -0.1425 0.8993 16 1 22 1.9158 -0.1649 16 2 16 1.5404 -1.1535 16 2 17 1.1884 -0.9282 16 2 18 -0.4509 -1.3507 16 2 19 -1.0024 -0.4789 16 2 20 0.1061 -1.3544 16 2 21 0.4159 0.1466 16 2 22 1.5438 -0.1717 16 3 16 -1.4662 0.4279 16 3 17 1.3985 1.7265 16 3 18 -0.3792 0.2589 16 3 19 -0.3667 1.6597 16 3 20 0.6616 -0.2439 16 3 21 0.1725 1.1978 16 4 16 -2.1472 -0.6983 16 4 17 -0.2124 -0.7631 16 4 18 0.1178 -0.6924 16 4 19 -0.4631 -0.7707 16 4 20 -0.4459 -0.5696 16 4 21 -2.3401 -0.4852 16 5 16 1.1920 0.7102 16 5 17 -1.4682 0.3062 16 5 18 1.3908 0.4828 16 5 19 -0.6300 0.5533 16 5 20 1.5430 0.2299 16 6 16 0.6852 0.0530 16 6 17 1.4509 0.1597 16 6 18 1.2753 0.0435 16 6 19 -0.8884 0.8636 16 7 16 -0.1697 0.4121 16 7 17 0.9843 -0.0932 16 8 16 0.0977 0.3524 17 0 17 0.5371 -0.4980 17 0 19 3.4937 0.2073 17 0 21 0.7829 0.0032 17 1 17 0.1937 -0.5315 17 1 18 0.0520 -0.2012 17 1 19 1.2276 0.1845 17 1 20 0.5178 0.2725 17 1 21 2.3968 0.6473 17 2 17 -0.1427 0.5351 17 2 18 -1.0904 -0.8986 17 2 19 0.1007 0.3693 17 2 20 0.9587 -0.3545 17 2 21 0.5792 0.3974 17 3 17 0.9643 -0.1500 17 3 18 1.0598 0.3398 17 3 19 0.3798 -0.5650 17 3 20 2.1784 0.6903 17 4 17 -0.3594 0.1908 17 4 18 0.8295 0.4090 17 4 19 -1.3001 0.1539 17 4 20 -0.5530 0.4015 17 5 17 -0.5700 -0.3578 17 5 18 1.5856 -0.8166 17 5 19 0.0528 -0.4366 17 6 17 1.6675 0.5602 18 0 18 0.2545 2.0022 18 0 20 -2.7923 0.8388 18 1 18 0.6572 -0.6932 18 1 19 0.8417 0.0063 18 1 20 1.6915 0.1245 18 2 18 -0.0816 0.4050 18 2 19 0.2026 0.1093 18 3 18 -0.0162 -0.9023 18 3 19 0.7010 -0.1952 18 4 18 0.1425 0.3752 0 0 0 0.0 0.0 ; _shelx_fab_checksum 42573 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 I1 I 0.81886(2) 0.20195(3) 0.43873(2) 0.04645(9) Uani 1 1 d . . . . . I2 I 0.64835(2) 0.09554(3) 0.45221(2) 0.05151(10) Uani 1 1 d . . . . . I3 I 0.72883(2) 0.00603(3) 0.35861(2) 0.06009(12) Uani 1 1 d . . . . . Na1 Na 0.59289(10) 0.5772(2) 0.30888(8) 0.0531(5) Uani 1 1 d . . . . . O2 O 0.5495(2) 0.6214(4) 0.22546(15) 0.0558(9) Uani 1 1 d . . . . . O3 O 0.67946(19) 0.6321(3) 0.26386(16) 0.0535(9) Uani 1 1 d . . . . . O1 O 0.4815(2) 0.5089(4) 0.28667(17) 0.0624(11) Uani 1 1 d . . . . . O6 O 0.5668(2) 0.7605(4) 0.36029(19) 0.0690(12) Uani 1 1 d . . . . . O4 O 0.6355(2) 0.3885(4) 0.3290(2) 0.0678(12) Uani 1 1 d . . . . . O5 O 0.6344(2) 0.5663(5) 0.39639(17) 0.0700(12) Uani 1 1 d . . . . . N3 N 0.9014(2) 0.4033(4) 0.47867(17) 0.0505(10) Uani 1 1 d . . . . . N4 N 0.5443(2) 0.1639(5) 0.50926(19) 0.0572(12) Uani 1 1 d . . . . . N1 N 0.8881(3) 0.4469(5) 0.5539(2) 0.0618(13) Uani 1 1 d . . . . . N2 N 0.9200(3) 0.4733(5) 0.5183(2) 0.0621(13) Uani 1 1 d . . . . . N6 N 0.5855(3) 0.2453(5) 0.5802(2) 0.0640(14) Uani 1 1 d . . . . . C33 C 0.6075(3) 0.1690(5) 0.5102(2) 0.0502(12) Uani 1 1 d . . . . . C8 C 0.7416(2) 0.2827(4) 0.5451(2) 0.0431(11) Uani 1 1 d . . . . . H8 H 0.729151 0.279599 0.508994 0.052 Uiso 1 1 calc R U . . . C9 C 0.6990(3) 0.2523(5) 0.5780(2) 0.0469(11) Uani 1 1 d . . . . . C14 C 0.8688(3) 0.4902(4) 0.3944(2) 0.0460(11) Uani 1 1 d . . . . . N5 N 0.5311(3) 0.2130(6) 0.5525(2) 0.0706(16) Uani 1 1 d . . . . . C12 C 0.8568(3) 0.3305(5) 0.4889(2) 0.0460(11) Uani 1 1 d . . . . . C11 C 0.8477(3) 0.3597(5) 0.5371(2) 0.0503(12) Uani 1 1 d . . . . . C10 C 0.7182(3) 0.2576(5) 0.6306(2) 0.0504(12) Uani 1 1 d . . . . . H10 H 0.688874 0.236457 0.651511 0.060 Uiso 1 1 calc R U . . . C6 C 0.8209(3) 0.3230(5) 0.6221(2) 0.0511(12) Uani 1 1 d . . . . . H6 H 0.862630 0.347694 0.636858 0.061 Uiso 1 1 calc R U . . . C13 C 0.9199(3) 0.4261(5) 0.4298(2) 0.0481(12) Uani 1 1 d . . . . . H13A H 0.928130 0.354037 0.413571 0.058 Uiso 1 1 calc R U . . . H13B H 0.959871 0.470372 0.435626 0.058 Uiso 1 1 calc R U . . . C5 C 0.7792(3) 0.2930(5) 0.6541(2) 0.0503(12) Uani 1 1 d . . . . . C18 C 0.8115(3) 0.5274(6) 0.3091(3) 0.0638(16) Uani 1 1 d . . . . . H18 H 0.804088 0.509629 0.273698 0.077 Uiso 1 1 calc R U . . . C7 C 0.8035(3) 0.3178(5) 0.5691(2) 0.0493(12) Uani 1 1 d . . . . . C15 C 0.8348(3) 0.5763(6) 0.4119(3) 0.0618(15) Uani 1 1 d . . . . . H15 H 0.842132 0.593863 0.447318 0.074 Uiso 1 1 calc R U . . . C34 C 0.6335(3) 0.2204(5) 0.5557(2) 0.0509(12) Uani 1 1 d . . . . . C22 C 0.5927(3) 0.6408(5) 0.1924(2) 0.0587(14) Uani 1 1 d . . . . . H22A H 0.572297 0.687485 0.163107 0.070 Uiso 1 1 calc R U . . . H22B H 0.605627 0.568389 0.179130 0.070 Uiso 1 1 calc R U . . . C16 C 0.7901(3) 0.6369(6) 0.3777(3) 0.0677(17) Uani 1 1 d . . . . . H16 H 0.766910 0.695341 0.390248 0.081 Uiso 1 1 calc R U . . . C26 C 0.4583(3) 0.4200(6) 0.3620(3) 0.0605(15) Uani 1 1 d . . . . . C19 C 0.8556(3) 0.4655(5) 0.3430(2) 0.0538(13) Uani 1 1 d . . . . . H19 H 0.877248 0.404870 0.330516 0.065 Uiso 1 1 calc R U . . . C1 C 0.7982(4) 0.2993(8) 0.7129(3) 0.0810(10) Uani 1 1 d . . . . . C17 C 0.7785(3) 0.6143(6) 0.3260(3) 0.0623(16) Uani 1 1 d . . . . . C41 C 0.5054(4) 0.8782(5) 0.2965(3) 0.0657(17) Uani 1 1 d . . . . . C21 C 0.6494(3) 0.6997(5) 0.2214(2) 0.0603(15) Uani 1 1 d . . . . . H21A H 0.680031 0.714613 0.198592 0.072 Uiso 1 1 calc R U . . . H21B H 0.636414 0.772827 0.233899 0.072 Uiso 1 1 calc R U . . . C23 C 0.4961(3) 0.5539(6) 0.2032(3) 0.0660(16) Uani 1 1 d . . . . . H23A H 0.510255 0.476385 0.197542 0.079 Uiso 1 1 calc R U . . . H23B H 0.475550 0.585785 0.169778 0.079 Uiso 1 1 calc R U . . . C29 C 0.4802(3) 0.2375(6) 0.4295(2) 0.0579(14) Uani 1 1 d . . . . . C27 C 0.4730(3) 0.3140(6) 0.3452(2) 0.0634(16) Uani 1 1 d . . . . . H27 H 0.475363 0.302853 0.310359 0.076 Uiso 1 1 calc R U . . . C31 C 0.4563(3) 0.4341(6) 0.4130(3) 0.0673(17) Uani 1 1 d . . . . . H31 H 0.447653 0.506386 0.425298 0.081 Uiso 1 1 calc R U . . . C24 C 0.4505(3) 0.5526(7) 0.2385(3) 0.0710(18) Uani 1 1 d . . . . . H24A H 0.435163 0.629924 0.242883 0.085 Uiso 1 1 calc R U . . . H24B H 0.413344 0.505159 0.224227 0.085 Uiso 1 1 calc R U . . . C28 C 0.4840(3) 0.2255(6) 0.3788(3) 0.0631(15) Uani 1 1 d . . . . . H28 H 0.494602 0.154001 0.366756 0.076 Uiso 1 1 calc R U . . . C42 C 0.5290(4) 0.9118(6) 0.2540(3) 0.077(2) Uani 1 1 d . . . . . H42 H 0.571277 0.940065 0.258246 0.092 Uiso 1 1 calc R U . . . O10 O 0.4945(10) 0.3064(13) 0.0675(6) 0.1002(13) Uani 0.490(7) 1 d . . P A 1 C46 C 0.4421(4) 0.8452(7) 0.2892(3) 0.078(2) Uani 1 1 d . . . . . H46 H 0.423526 0.827225 0.317798 0.093 Uiso 1 1 calc R U . . . C59 C 0.6026(4) 0.3331(7) 0.1559(4) 0.0874(10) Uani 1 1 d . . . . . H59 H 0.615341 0.369673 0.127789 0.105 Uiso 1 1 calc R U . . . C30 C 0.4669(4) 0.3443(7) 0.4462(3) 0.0719(19) Uani 1 1 d . . . . . H30 H 0.464992 0.355453 0.481161 0.086 Uiso 1 1 calc R U . . . C55 C 0.5366(4) 0.2091(7) 0.1922(4) 0.0874(10) Uani 1 1 d . . . . . H55 H 0.501500 0.159004 0.189163 0.105 Uiso 1 1 calc R U . . . C39 C 0.6070(4) 0.7564(8) 0.4093(3) 0.077(2) Uani 1 1 d . . . . . H39A H 0.590942 0.808654 0.432855 0.093 Uiso 1 1 calc R U . . . H39B H 0.650730 0.779692 0.406763 0.093 Uiso 1 1 calc R U . . . C45 C 0.4066(5) 0.8384(7) 0.2414(4) 0.086(2) Uani 1 1 d . . . . . H45 H 0.363682 0.813672 0.237146 0.103 Uiso 1 1 calc R U . . . C25 C 0.4420(3) 0.5150(7) 0.3245(3) 0.0717(18) Uani 1 1 d . . . . . H25A H 0.396554 0.509984 0.307739 0.086 Uiso 1 1 calc R U . . . H25B H 0.448719 0.587954 0.342633 0.086 Uiso 1 1 calc R U . . . C40 C 0.5473(4) 0.8754(7) 0.3480(4) 0.085(2) Uani 1 1 d . . . . . H40A H 0.585322 0.923103 0.348117 0.102 Uiso 1 1 calc R U . . . H40B H 0.524054 0.905123 0.373833 0.102 Uiso 1 1 calc R U . . . C54 C 0.5505(4) 0.2599(7) 0.1470(4) 0.0874(10) Uani 1 1 d . . . . . C58 C 0.6353(4) 0.3531(7) 0.2038(4) 0.0874(10) Uani 1 1 d . . . . . H58 H 0.669706 0.405041 0.207841 0.105 Uiso 1 1 calc R U . . . C32 C 0.4922(3) 0.1406(7) 0.4664(2) 0.0640(17) Uani 1 1 d . . . . . H32A H 0.452898 0.124666 0.479631 0.077 Uiso 1 1 calc R U . . . H32B H 0.502732 0.072620 0.448184 0.077 Uiso 1 1 calc R U . . . O7 O 0.4497(9) 0.7747(13) 0.1203(6) 0.1002(13) Uani 0.490(7) 1 d . . P A 1 C37 C 0.6413(4) 0.4527(8) 0.4144(3) 0.087(2) Uani 1 1 d . . . . . H37A H 0.598976 0.419667 0.415280 0.104 Uiso 1 1 calc R U . . . H37B H 0.667261 0.450269 0.449318 0.104 Uiso 1 1 calc R U . . . C43 C 0.4930(5) 0.9052(7) 0.2065(4) 0.083(2) Uani 1 1 d . . . . . H43 H 0.510871 0.927898 0.178131 0.100 Uiso 1 1 calc R U . . . C38 C 0.6076(4) 0.6408(9) 0.4289(3) 0.086(3) Uani 1 1 d . . . . . H38A H 0.633162 0.637747 0.463979 0.103 Uiso 1 1 calc R U . . . H38B H 0.563611 0.616900 0.430253 0.103 Uiso 1 1 calc R U . . . C57 C 0.6218(4) 0.3031(7) 0.2465(4) 0.0874(10) Uani 1 1 d . . . . . C36 C 0.6733(3) 0.3882(7) 0.3784(4) 0.081(2) Uani 1 1 d . . . . . H36A H 0.715266 0.422635 0.377431 0.098 Uiso 1 1 calc R U . . . H36B H 0.680635 0.309763 0.390601 0.098 Uiso 1 1 calc R U . . . C44 C 0.4315(5) 0.8666(7) 0.1983(3) 0.088(2) Uani 1 1 d . . . . . C56 C 0.5730(4) 0.2307(7) 0.2408(4) 0.0874(10) Uani 1 1 d . . . . . H56 H 0.562933 0.193691 0.269852 0.105 Uiso 1 1 calc R U . . . C4 C 0.7891(4) 0.1842(7) 0.7354(3) 0.0810(10) Uani 1 1 d . . . . . H4A H 0.812928 0.127776 0.719886 0.121 Uiso 1 1 calc R U . . . H4B H 0.743761 0.164760 0.728446 0.121 Uiso 1 1 calc R U . . . H4C H 0.804882 0.185931 0.772388 0.121 Uiso 1 1 calc R U . . . C20 C 0.7351(4) 0.6891(7) 0.2892(4) 0.095(3) Uani 1 1 d . . . . . H20A H 0.722370 0.754324 0.308019 0.114 Uiso 1 1 calc R U . . . H20B H 0.758774 0.718063 0.263424 0.114 Uiso 1 1 calc R U . . . C2 C 0.8667(4) 0.3341(7) 0.7313(3) 0.0810(10) Uani 1 1 d . . . . . H2A H 0.875135 0.341560 0.768515 0.121 Uiso 1 1 calc R U . . . H2B H 0.874290 0.406432 0.715823 0.121 Uiso 1 1 calc R U . . . H2C H 0.894988 0.276911 0.721299 0.121 Uiso 1 1 calc R U . . . C52 C 0.4461(17) 0.374(2) 0.0847(9) 0.1002(13) Uani 0.490(7) 1 d . . P A 1 H52A H 0.456300 0.391926 0.121623 0.120 Uiso 0.490(7) 1 calc R U P A 1 H52B H 0.402694 0.342662 0.075162 0.120 Uiso 0.490(7) 1 calc R U P A 1 C3 C 0.7545(4) 0.3797(7) 0.7329(3) 0.0810(10) Uani 1 1 d . . . . . H3A H 0.710343 0.354249 0.722409 0.121 Uiso 1 1 calc R U . . . H3B H 0.759039 0.454943 0.718927 0.121 Uiso 1 1 calc R U . . . H3C H 0.765653 0.382386 0.770204 0.121 Uiso 1 1 calc R U . . . C35 C 0.6649(5) 0.3231(8) 0.2978(4) 0.102(3) Uani 1 1 d . . . . . H35A H 0.676851 0.249820 0.314569 0.122 Uiso 1 1 calc R U . . . H35B H 0.704417 0.360799 0.292503 0.122 Uiso 1 1 calc R U . . . C53 C 0.5118(13) 0.2171(18) 0.1050(8) 0.1002(13) Uani 0.490(7) 1 d . . P A 1 H53A H 0.472902 0.185365 0.114590 0.120 Uiso 0.490(7) 1 calc R U P A 1 H53B H 0.534000 0.155974 0.090226 0.120 Uiso 0.490(7) 1 calc R U P A 1 C47 C 0.4033(13) 0.839(2) 0.1411(9) 0.1002(13) Uani 0.490(7) 1 d . . P A 1 H47A H 0.363436 0.795412 0.138620 0.120 Uiso 0.490(7) 1 calc R U P A 1 H47B H 0.393365 0.909844 0.121548 0.120 Uiso 0.490(7) 1 calc R U P A 1 O8 O 0.4748(8) 0.5739(11) 0.0728(5) 0.1002(13) Uani 0.490(7) 1 d D . P A 1 C48 C 0.4231(13) 0.7495(18) 0.0674(8) 0.1002(13) Uani 0.490(7) 1 d . . P A 1 H48A H 0.418173 0.819341 0.046785 0.120 Uiso 0.490(7) 1 calc R U P A 1 H48B H 0.380833 0.713488 0.064500 0.120 Uiso 0.490(7) 1 calc R U P A 1 C51 C 0.4267(13) 0.4875(14) 0.0548(8) 0.1002(13) Uani 0.490(7) 1 d D . P A 2 H51A H 0.383847 0.462595 0.037337 0.120 Uiso 0.490(7) 1 calc R U P A 2 H51B H 0.450550 0.499671 0.026937 0.120 Uiso 0.490(7) 1 calc R U P A 2 C50 C 0.4700(12) 0.6693(17) 0.0489(8) 0.1002(13) Uani 0.490(7) 1 d . . P A 1 H50A H 0.455705 0.655677 0.011886 0.120 Uiso 0.490(7) 1 calc R U P A 1 H50B H 0.512483 0.705308 0.053945 0.120 Uiso 0.490(7) 1 calc R U P A 1 O11 O 0.4160(8) 0.5855(10) 0.0667(5) 0.1002(13) Uani 0.510(7) 1 d D . P A 2 O9 O 0.4166(8) 0.7882(13) 0.1186(6) 0.1002(13) Uani 0.510(7) 1 d . . P A 2 C61 C 0.4226(12) 0.6951(16) 0.0411(8) 0.1002(13) Uani 0.510(7) 1 d . . P A 2 H61A H 0.406102 0.691219 0.003821 0.120 Uiso 0.510(7) 1 calc R U P A 2 H61B H 0.467295 0.721708 0.047461 0.120 Uiso 0.510(7) 1 calc R U P A 2 C60 C 0.3816(12) 0.7664(17) 0.0675(7) 0.1002(13) Uani 0.510(7) 1 d . . P A 2 H60A H 0.371334 0.838022 0.048809 0.120 Uiso 0.510(7) 1 calc R U P A 2 H60B H 0.341275 0.726786 0.068979 0.120 Uiso 0.510(7) 1 calc R U P A 2 C64 C 0.5166(13) 0.2445(19) 0.0864(8) 0.1002(13) Uani 0.510(7) 1 d . . P A 2 H64A H 0.546621 0.203526 0.068963 0.120 Uiso 0.510(7) 1 calc R U P A 2 H64B H 0.478454 0.196442 0.084782 0.120 Uiso 0.510(7) 1 calc R U P A 2 O15 O 0.4978(10) 0.3446(12) 0.0586(6) 0.1002(13) Uani 0.510(7) 1 d . . P A 2 C62 C 0.4599(12) 0.4889(14) 0.0456(7) 0.1002(13) Uani 0.510(7) 1 d D . P A 1 H62A H 0.494738 0.469850 0.027376 0.120 Uiso 0.510(7) 1 calc R U P A 1 H62B H 0.421001 0.504424 0.019876 0.120 Uiso 0.510(7) 1 calc R U P A 1 C63 C 0.4501(16) 0.399(2) 0.0735(9) 0.1002(13) Uani 0.510(7) 1 d . . P A 2 H63A H 0.414473 0.344083 0.070216 0.120 Uiso 0.510(7) 1 calc R U P A 2 H63B H 0.464013 0.412865 0.110537 0.120 Uiso 0.510(7) 1 calc R U P A 2 C49 C 0.3868(13) 0.8607(19) 0.1512(8) 0.1002(13) Uani 0.510(7) 1 d . . P A 2 H49A H 0.378627 0.936394 0.135880 0.120 Uiso 0.510(7) 1 calc R U P A 2 H49B H 0.345935 0.828145 0.156511 0.120 Uiso 0.510(7) 1 calc R U P A 2 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 I1 0.04801(17) 0.04520(17) 0.04990(18) -0.00415(13) 0.01888(13) -0.00352(13) I2 0.05491(19) 0.04974(19) 0.05491(19) -0.01042(14) 0.02317(15) -0.00822(15) I3 0.0693(2) 0.0538(2) 0.0649(2) -0.01560(17) 0.03264(18) -0.00881(17) Na1 0.0516(11) 0.0589(13) 0.0505(11) 0.0069(10) 0.0144(9) -0.0006(10) O2 0.066(2) 0.055(2) 0.048(2) -0.0030(17) 0.0130(18) 0.0022(19) O3 0.054(2) 0.047(2) 0.063(2) 0.0122(17) 0.0189(18) 0.0007(17) O1 0.050(2) 0.073(3) 0.066(3) 0.005(2) 0.0169(19) 0.005(2) O6 0.064(3) 0.078(3) 0.071(3) -0.018(2) 0.028(2) -0.010(2) O4 0.052(2) 0.059(3) 0.094(3) 0.022(2) 0.019(2) 0.010(2) O5 0.062(3) 0.094(4) 0.056(2) 0.010(2) 0.017(2) -0.007(2) N3 0.054(3) 0.056(3) 0.043(2) -0.002(2) 0.0116(19) -0.013(2) N4 0.050(3) 0.079(3) 0.048(3) -0.004(2) 0.022(2) -0.009(2) N1 0.068(3) 0.067(3) 0.052(3) -0.003(2) 0.014(2) -0.022(3) N2 0.067(3) 0.067(3) 0.054(3) -0.002(2) 0.015(2) -0.023(3) N6 0.057(3) 0.089(4) 0.051(3) -0.006(3) 0.022(2) 0.005(3) C33 0.051(3) 0.056(3) 0.050(3) -0.006(2) 0.025(2) -0.004(2) C8 0.041(2) 0.033(2) 0.060(3) -0.009(2) 0.022(2) -0.0054(19) C9 0.052(3) 0.042(3) 0.051(3) 0.002(2) 0.022(2) 0.003(2) C14 0.047(3) 0.046(3) 0.050(3) 0.002(2) 0.023(2) -0.011(2) N5 0.056(3) 0.104(5) 0.057(3) -0.010(3) 0.025(2) 0.002(3) C12 0.046(3) 0.047(3) 0.045(3) -0.001(2) 0.011(2) -0.008(2) C11 0.052(3) 0.053(3) 0.046(3) -0.002(2) 0.010(2) -0.012(2) C10 0.058(3) 0.047(3) 0.052(3) -0.004(2) 0.024(2) -0.001(2) C6 0.052(3) 0.052(3) 0.051(3) 0.000(2) 0.014(2) -0.006(2) C13 0.044(3) 0.052(3) 0.051(3) 0.000(2) 0.017(2) -0.008(2) C5 0.063(3) 0.044(3) 0.049(3) 0.001(2) 0.021(2) 0.005(2) C18 0.066(4) 0.063(4) 0.063(4) 0.006(3) 0.012(3) -0.010(3) C7 0.062(3) 0.043(3) 0.046(3) -0.001(2) 0.019(2) -0.002(2) C15 0.069(4) 0.066(4) 0.056(3) -0.005(3) 0.029(3) -0.008(3) C34 0.053(3) 0.057(3) 0.049(3) -0.002(2) 0.024(2) -0.003(2) C22 0.081(4) 0.055(3) 0.042(3) 0.002(2) 0.018(3) 0.008(3) C16 0.063(4) 0.054(4) 0.090(5) 0.002(3) 0.025(3) 0.005(3) C26 0.043(3) 0.074(4) 0.068(4) -0.003(3) 0.019(3) -0.006(3) C19 0.056(3) 0.054(3) 0.055(3) -0.006(3) 0.017(3) -0.006(3) C1 0.096(3) 0.089(3) 0.059(2) 0.0014(19) 0.0176(19) 0.003(2) C17 0.054(3) 0.057(4) 0.074(4) 0.016(3) 0.007(3) -0.014(3) C41 0.077(4) 0.044(3) 0.086(5) -0.013(3) 0.043(4) -0.005(3) C21 0.070(4) 0.055(3) 0.060(3) 0.017(3) 0.026(3) 0.005(3) C23 0.063(4) 0.071(4) 0.061(4) -0.013(3) 0.004(3) 0.002(3) C29 0.047(3) 0.073(4) 0.058(3) -0.007(3) 0.020(2) -0.010(3) C27 0.059(3) 0.078(4) 0.054(3) -0.009(3) 0.015(3) 0.002(3) C31 0.066(4) 0.071(4) 0.070(4) -0.019(3) 0.026(3) -0.007(3) C24 0.055(4) 0.076(5) 0.079(5) -0.003(4) 0.005(3) 0.005(3) C28 0.065(4) 0.065(4) 0.062(4) -0.010(3) 0.018(3) 0.000(3) C42 0.082(5) 0.055(4) 0.108(6) -0.002(4) 0.057(5) -0.005(3) O10 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C46 0.084(5) 0.071(4) 0.090(5) 0.006(4) 0.047(4) -0.009(4) C59 0.0704(19) 0.0597(17) 0.139(3) -0.0134(19) 0.0372(19) 0.0118(14) C30 0.081(5) 0.079(5) 0.062(4) -0.016(3) 0.028(3) -0.016(4) C55 0.0704(19) 0.0597(17) 0.139(3) -0.0134(19) 0.0372(19) 0.0118(14) C39 0.065(4) 0.105(6) 0.070(4) -0.027(4) 0.031(3) -0.020(4) C45 0.090(6) 0.072(5) 0.095(6) 0.014(4) 0.016(5) -0.011(4) C25 0.057(4) 0.079(5) 0.085(5) -0.002(4) 0.028(3) 0.012(3) C40 0.078(5) 0.064(4) 0.122(7) -0.010(4) 0.047(5) -0.006(4) C54 0.0704(19) 0.0597(17) 0.139(3) -0.0134(19) 0.0372(19) 0.0118(14) C58 0.0704(19) 0.0597(17) 0.139(3) -0.0134(19) 0.0372(19) 0.0118(14) C32 0.049(3) 0.092(5) 0.054(3) -0.001(3) 0.018(3) -0.022(3) O7 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C37 0.079(5) 0.104(6) 0.074(5) 0.041(5) 0.006(4) -0.011(5) C43 0.109(6) 0.061(4) 0.094(6) 0.007(4) 0.054(5) 0.002(4) C38 0.067(4) 0.139(8) 0.055(4) -0.014(4) 0.024(3) -0.022(5) C57 0.0704(19) 0.0597(17) 0.139(3) -0.0134(19) 0.0372(19) 0.0118(14) C36 0.059(4) 0.065(4) 0.116(6) 0.038(4) 0.006(4) -0.001(3) C44 0.123(7) 0.055(4) 0.087(5) 0.020(4) 0.026(5) 0.016(4) C56 0.0704(19) 0.0597(17) 0.139(3) -0.0134(19) 0.0372(19) 0.0118(14) C4 0.096(3) 0.089(3) 0.059(2) 0.0014(19) 0.0176(19) 0.003(2) C20 0.075(5) 0.064(5) 0.132(8) 0.035(5) -0.015(5) -0.018(4) C2 0.096(3) 0.089(3) 0.059(2) 0.0014(19) 0.0176(19) 0.003(2) C52 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C3 0.096(3) 0.089(3) 0.059(2) 0.0014(19) 0.0176(19) 0.003(2) C35 0.088(6) 0.079(6) 0.141(9) -0.001(6) 0.027(6) 0.018(5) C53 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C47 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) O8 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C48 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C51 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C50 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) O11 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) O9 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C61 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C60 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C64 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) O15 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C62 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C63 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) C49 0.142(4) 0.079(3) 0.081(2) -0.0025(17) 0.025(3) 0.011(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Na1 O3 70.88(15) . . ? O2 Na1 O1 69.61(16) . . ? O2 Na1 O6 102.95(18) . . ? O2 Na1 O4 119.09(19) . . ? O2 Na1 O5 169.8(2) . . ? O3 Na1 O1 137.97(17) . . ? O3 Na1 O6 106.33(16) . . ? O1 Na1 O6 95.96(16) . . ? O4 Na1 O3 93.80(15) . . ? O4 Na1 O1 93.01(17) . . ? O4 Na1 O6 137.48(19) . . ? O5 Na1 O3 108.79(17) . . ? O5 Na1 O1 112.64(17) . . ? O5 Na1 O6 67.16(19) . . ? O5 Na1 O4 71.0(2) . . ? C22 O2 Na1 116.6(4) . . ? C22 O2 C23 113.4(5) . . ? C23 O2 Na1 114.7(4) . . ? C21 O3 Na1 105.5(3) . . ? C20 O3 Na1 121.9(5) . . ? C20 O3 C21 108.5(5) . . ? C24 O1 Na1 110.8(4) . . ? C24 O1 C25 112.4(5) . . ? C25 O1 Na1 118.9(4) . . ? C39 O6 Na1 107.1(4) . . ? C39 O6 C40 109.8(6) . . ? C40 O6 Na1 136.6(5) . . ? C36 O4 Na1 109.3(4) . . ? C35 O4 Na1 125.5(5) . . ? C35 O4 C36 108.5(6) . . ? C37 O5 Na1 112.5(5) . . ? C37 O5 C38 114.0(6) . . ? C38 O5 Na1 116.8(5) . . ? N2 N3 C12 110.6(4) . . ? N2 N3 C13 119.8(5) . . ? C12 N3 C13 128.4(5) . . ? C33 N4 N5 109.4(5) . . ? C33 N4 C32 129.3(5) . . ? N5 N4 C32 119.5(5) . . ? N2 N1 C11 109.1(5) . . ? N1 N2 N3 107.7(5) . . ? N5 N6 C34 109.7(5) . . ? N4 C33 I2 121.6(4) . . ? N4 C33 C34 105.6(4) . . ? C34 C33 I2 132.6(4) . . ? C9 C8 H8 121.7 . . ? C7 C8 H8 121.7 . . ? C7 C8 C9 116.6(5) . . ? C8 C9 C34 119.3(5) . . ? C10 C9 C8 120.6(5) . . ? C10 C9 C34 120.0(5) . . ? C15 C14 C13 121.7(5) . . ? C19 C14 C13 120.1(5) . . ? C19 C14 C15 118.2(6) . . ? N6 N5 N4 107.3(5) . . ? N3 C12 I1 122.6(4) . . ? N3 C12 C11 104.9(5) . . ? C11 C12 I1 132.4(4) . . ? N1 C11 C12 107.7(5) . . ? N1 C11 C7 120.0(5) . . ? C12 C11 C7 132.2(5) . . ? C9 C10 H10 118.7 . . ? C9 C10 C5 122.6(5) . . ? C5 C10 H10 118.7 . . ? C5 C6 H6 119.0 . . ? C7 C6 H6 119.0 . . ? C7 C6 C5 122.1(6) . . ? N3 C13 C14 111.4(4) . . ? N3 C13 H13A 109.3 . . ? N3 C13 H13B 109.3 . . ? C14 C13 H13A 109.3 . . ? C14 C13 H13B 109.3 . . ? H13A C13 H13B 108.0 . . ? C10 C5 C1 120.7(5) . . ? C6 C5 C10 117.0(5) . . ? C6 C5 C1 122.3(6) . . ? C19 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? C17 C18 C19 120.7(6) . . ? C8 C7 C11 119.0(5) . . ? C6 C7 C8 121.2(5) . . ? C6 C7 C11 119.6(5) . . ? C14 C15 H15 120.0 . . ? C14 C15 C16 120.0(6) . . ? C16 C15 H15 120.0 . . ? N6 C34 C33 107.9(5) . . ? N6 C34 C9 120.2(5) . . ? C33 C34 C9 131.8(5) . . ? O2 C22 H22A 110.0 . . ? O2 C22 H22B 110.0 . . ? O2 C22 C21 108.7(5) . . ? H22A C22 H22B 108.3 . . ? C21 C22 H22A 110.0 . . ? C21 C22 H22B 110.0 . . ? C15 C16 H16 119.2 . . ? C17 C16 C15 121.7(6) . . ? C17 C16 H16 119.2 . . ? C27 C26 C25 120.2(6) . . ? C31 C26 C27 118.6(7) . . ? C31 C26 C25 121.2(7) . . ? C14 C19 C18 121.4(6) . . ? C14 C19 H19 119.3 . . ? C18 C19 H19 119.3 . . ? C4 C1 C5 109.2(7) . . ? C2 C1 C5 113.1(6) . . ? C2 C1 C4 107.9(7) . . ? C3 C1 C5 109.2(7) . . ? C3 C1 C4 107.3(7) . . ? C3 C1 C2 109.9(7) . . ? C18 C17 C16 118.0(6) . . ? C18 C17 C20 121.3(8) . . ? C16 C17 C20 120.5(8) . . ? C42 C41 C46 117.7(8) . . ? C42 C41 C40 120.8(7) . . ? C46 C41 C40 121.6(7) . . ? O3 C21 C22 110.2(5) . . ? O3 C21 H21A 109.6 . . ? O3 C21 H21B 109.6 . . ? C22 C21 H21A 109.6 . . ? C22 C21 H21B 109.6 . . ? H21A C21 H21B 108.1 . . ? O2 C23 H23A 110.1 . . ? O2 C23 H23B 110.1 . . ? O2 C23 C24 108.1(5) . . ? H23A C23 H23B 108.4 . . ? C24 C23 H23A 110.1 . . ? C24 C23 H23B 110.1 . . ? C28 C29 C30 117.7(7) . . ? C28 C29 C32 121.9(6) . . ? C30 C29 C32 120.4(6) . . ? C26 C27 H27 119.8 . . ? C28 C27 C26 120.3(6) . . ? C28 C27 H27 119.8 . . ? C26 C31 H31 119.7 . . ? C30 C31 C26 120.6(7) . . ? C30 C31 H31 119.7 . . ? O1 C24 C23 109.2(5) . . ? O1 C24 H24A 109.8 . . ? O1 C24 H24B 109.8 . . ? C23 C24 H24A 109.8 . . ? C23 C24 H24B 109.8 . . ? H24A C24 H24B 108.3 . . ? C29 C28 H28 119.1 . . ? C27 C28 C29 121.7(6) . . ? C27 C28 H28 119.1 . . ? C41 C42 H42 119.4 . . ? C43 C42 C41 121.2(8) . . ? C43 C42 H42 119.4 . . ? C52 O10 C53 107.0(16) . . ? C41 C46 H46 119.8 . . ? C45 C46 C41 120.4(7) . . ? C45 C46 H46 119.8 . . ? C54 C59 H59 119.3 . . ? C58 C59 H59 119.3 . . ? C58 C59 C54 121.4(10) . . ? C29 C30 H30 119.4 . . ? C31 C30 C29 121.1(6) . . ? C31 C30 H30 119.4 . . ? C54 C55 H55 118.8 . . ? C56 C55 H55 118.8 . . ? C56 C55 C54 122.4(8) . . ? O6 C39 H39A 109.9 . . ? O6 C39 H39B 109.9 . . ? O6 C39 C38 108.8(6) . . ? H39A C39 H39B 108.3 . . ? C38 C39 H39A 109.9 . . ? C38 C39 H39B 109.9 . . ? C46 C45 H45 119.1 . . ? C46 C45 C44 121.8(9) . . ? C44 C45 H45 119.1 . . ? O1 C25 C26 109.6(5) . . ? O1 C25 H25A 109.7 . . ? O1 C25 H25B 109.7 . . ? C26 C25 H25A 109.7 . . ? C26 C25 H25B 109.7 . . ? H25A C25 H25B 108.2 . . ? O6 C40 C41 109.1(6) . . ? O6 C40 H40A 109.9 . . ? O6 C40 H40B 109.9 . . ? C41 C40 H40A 109.9 . . ? C41 C40 H40B 109.9 . . ? H40A C40 H40B 108.3 . . ? C59 C54 C55 114.0(10) . . ? C59 C54 C64 115.0(12) . . ? C55 C54 C64 131.0(11) . . ? C53 C54 C59 135.6(14) . . ? C53 C54 C55 110.2(12) . . ? C59 C58 H58 118.0 . . ? C59 C58 C57 123.9(9) . . ? C57 C58 H58 118.0 . . ? N4 C32 C29 112.1(5) . . ? N4 C32 H32A 109.2 . . ? N4 C32 H32B 109.2 . . ? C29 C32 H32A 109.2 . . ? C29 C32 H32B 109.2 . . ? H32A C32 H32B 107.9 . . ? C47 O7 C48 108.2(18) . . ? O5 C37 H37A 110.2 . . ? O5 C37 H37B 110.2 . . ? O5 C37 C36 107.3(6) . . ? H37A C37 H37B 108.5 . . ? C36 C37 H37A 110.2 . . ? C36 C37 H37B 110.2 . . ? C42 C43 H43 119.1 . . ? C42 C43 C44 121.8(8) . . ? C44 C43 H43 119.1 . . ? O5 C38 C39 109.9(6) . . ? O5 C38 H38A 109.7 . . ? O5 C38 H38B 109.7 . . ? C39 C38 H38A 109.7 . . ? C39 C38 H38B 109.7 . . ? H38A C38 H38B 108.2 . . ? C58 C57 C35 119.8(8) . . ? C56 C57 C58 118.0(10) . . ? C56 C57 C35 122.0(10) . . ? O4 C36 C37 110.4(6) . . ? O4 C36 H36A 109.6 . . ? O4 C36 H36B 109.6 . . ? C37 C36 H36A 109.6 . . ? C37 C36 H36B 109.6 . . ? H36A C36 H36B 108.1 . . ? C45 C44 C47 128.1(13) . . ? C45 C44 C49 114.7(13) . . ? C43 C44 C45 116.9(9) . . ? C43 C44 C47 113.9(12) . . ? C43 C44 C49 128.2(13) . . ? C55 C56 H56 119.9 . . ? C57 C56 C55 120.3(10) . . ? C57 C56 H56 119.9 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O3 C20 C17 112.6(6) . . ? O3 C20 H20A 109.1 . . ? O3 C20 H20B 109.1 . . ? C17 C20 H20A 109.1 . . ? C17 C20 H20B 109.1 . . ? H20A C20 H20B 107.8 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? O10 C52 H52A 113.3 . . ? O10 C52 H52B 113.3 . . ? O10 C52 C62 91.9(16) . . ? H52A C52 H52B 110.6 . . ? C62 C52 H52A 113.3 . . ? C62 C52 H52B 113.3 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? O4 C35 C57 111.4(7) . . ? O4 C35 H35A 109.3 . . ? O4 C35 H35B 109.3 . . ? C57 C35 H35A 109.3 . . ? C57 C35 H35B 109.3 . . ? H35A C35 H35B 108.0 . . ? O10 C53 H53A 109.8 . . ? O10 C53 H53B 109.8 . . ? C54 C53 O10 109.2(17) . . ? C54 C53 H53A 109.8 . . ? C54 C53 H53B 109.8 . . ? H53A C53 H53B 108.3 . . ? O7 C47 C44 108.7(18) . . ? O7 C47 H47A 110.0 . . ? O7 C47 H47B 110.0 . . ? C44 C47 H47A 110.0 . . ? C44 C47 H47B 110.0 . . ? H47A C47 H47B 108.3 . . ? C62 O8 C50 115.8(16) . . ? O7 C48 H48A 110.4 . . ? O7 C48 H48B 110.4 . . ? O7 C48 C50 106.4(19) . . ? H48A C48 H48B 108.6 . . ? C50 C48 H48A 110.4 . . ? C50 C48 H48B 110.4 . . ? H51A C51 H51B 104.7 . . ? O11 C51 H51A 101.7 . . ? O11 C51 H51B 101.7 . . ? C63 C51 H51A 101.7 . . ? C63 C51 H51B 101.7 . . ? C63 C51 O11 141(2) . . ? O8 C50 C48 112.4(18) . . ? O8 C50 H50A 109.1 . . ? O8 C50 H50B 109.1 . . ? C48 C50 H50A 109.1 . . ? C48 C50 H50B 109.1 . . ? H50A C50 H50B 107.8 . . ? C51 O11 C61 131.7(16) . . ? C60 O9 C49 117.5(17) . . ? O11 C61 H61A 111.9 . . ? O11 C61 H61B 111.9 . . ? O11 C61 C60 99.4(15) . . ? H61A C61 H61B 109.6 . . ? C60 C61 H61A 111.9 . . ? C60 C61 H61B 111.9 . . ? O9 C60 C61 107.6(19) . . ? O9 C60 H60A 110.2 . . ? O9 C60 H60B 110.2 . . ? C61 C60 H60A 110.2 . . ? C61 C60 H60B 110.2 . . ? H60A C60 H60B 108.5 . . ? C54 C64 H64A 108.2 . . ? C54 C64 H64B 108.2 . . ? H64A C64 H64B 107.3 . . ? O15 C64 C54 116.5(15) . . ? O15 C64 H64A 108.2 . . ? O15 C64 H64B 108.2 . . ? C63 O15 C64 113.9(16) . . ? C52 C62 H62A 109.8 . . ? C52 C62 H62B 109.8 . . ? O8 C62 C52 109.4(17) . . ? O8 C62 H62A 109.8 . . ? O8 C62 H62B 109.8 . . ? H62A C62 H62B 108.2 . . ? C51 C63 O15 125(2) . . ? C51 C63 H63A 106.2 . . ? C51 C63 H63B 106.2 . . ? O15 C63 H63A 106.2 . . ? O15 C63 H63B 106.2 . . ? H63A C63 H63B 106.4 . . ? C44 C49 O9 105.0(17) . . ? C44 C49 H49A 110.7 . . ? C44 C49 H49B 110.7 . . ? O9 C49 H49A 110.7 . . ? O9 C49 H49B 110.7 . . ? H49A C49 H49B 108.8 . . ? 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 I1 C12 2.091(5) . ? I2 C33 2.104(5) . ? Na1 O2 2.303(5) . ? Na1 O3 2.478(4) . ? Na1 O1 2.480(5) . ? Na1 O6 2.688(5) . ? Na1 O4 2.441(5) . ? Na1 O5 2.338(5) . ? O2 C22 1.413(7) . ? O2 C23 1.427(8) . ? O3 C21 1.437(7) . ? O3 C20 1.423(9) . ? O1 C24 1.427(9) . ? O1 C25 1.436(8) . ? O6 C39 1.422(9) . ? O6 C40 1.447(10) . ? O4 C36 1.410(10) . ? O4 C35 1.376(10) . ? O5 C37 1.431(10) . ? O5 C38 1.434(9) . ? N3 N2 1.344(7) . ? N3 C12 1.354(7) . ? N3 C13 1.459(7) . ? N4 C33 1.350(7) . ? N4 N5 1.369(7) . ? N4 C32 1.462(8) . ? N1 N2 1.310(7) . ? N1 C11 1.368(8) . ? N6 N5 1.310(8) . ? N6 C34 1.352(7) . ? C33 C34 1.378(8) . ? C8 H8 0.9500 . ? C8 C9 1.427(7) . ? C8 C7 1.418(8) . ? C9 C10 1.387(8) . ? C9 C34 1.462(8) . ? C14 C13 1.507(8) . ? C14 C15 1.387(8) . ? C14 C19 1.378(8) . ? C12 C11 1.379(8) . ? C11 C7 1.477(7) . ? C10 H10 0.9500 . ? C10 C5 1.399(9) . ? C6 H6 0.9500 . ? C6 C5 1.394(7) . ? C6 C7 1.393(8) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C5 C1 1.547(9) . ? C18 H18 0.9500 . ? C18 C19 1.387(9) . ? C18 C17 1.375(10) . ? C15 H15 0.9500 . ? C15 C16 1.391(10) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 C21 1.482(10) . ? C16 H16 0.9500 . ? C16 C17 1.380(10) . ? C26 C27 1.393(10) . ? C26 C31 1.380(9) . ? C26 C25 1.505(10) . ? C19 H19 0.9500 . ? C1 C4 1.520(12) . ? C1 C2 1.510(12) . ? C1 C3 1.503(11) . ? C17 C20 1.505(10) . ? C41 C42 1.386(10) . ? C41 C46 1.386(10) . ? C41 C40 1.490(12) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 C24 1.480(10) . ? C29 C28 1.378(9) . ? C29 C30 1.393(10) . ? C29 C32 1.506(10) . ? C27 H27 0.9500 . ? C27 C28 1.372(10) . ? C31 H31 0.9500 . ? C31 C30 1.378(11) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C28 H28 0.9500 . ? C42 H42 0.9500 . ? C42 C43 1.353(13) . ? O10 C52 1.45(3) . ? O10 C53 1.46(2) . ? C46 H46 0.9500 . ? C46 C45 1.356(12) . ? C59 H59 0.9500 . ? C59 C54 1.397(12) . ? C59 C58 1.356(13) . ? C30 H30 0.9500 . ? C55 H55 0.9500 . ? C55 C54 1.429(13) . ? C55 C56 1.404(13) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39 C38 1.469(13) . ? C45 H45 0.9500 . ? C45 C44 1.397(12) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C54 C53 1.36(2) . ? C54 C64 1.65(2) . ? C58 H58 0.9500 . ? C58 C57 1.364(13) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? O7 C47 1.45(2) . ? O7 C48 1.45(2) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C37 C36 1.493(13) . ? C43 H43 0.9500 . ? C43 C44 1.371(13) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C57 C56 1.339(12) . ? C57 C35 1.514(14) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C44 C47 1.56(3) . ? C44 C49 1.43(3) . ? C56 H56 0.9500 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C52 C62 1.77(3) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? O8 C50 1.29(2) . ? O8 C62 1.248(15) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C48 C50 1.53(3) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C51 O11 1.239(15) . ? C51 C63 1.23(3) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? O11 C61 1.49(2) . ? O9 C60 1.45(2) . ? O9 C49 1.45(2) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C61 C60 1.49(3) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C64 O15 1.42(2) . ? O15 C63 1.33(3) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? 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 I1 C12 C11 N1 175.9(5) . . . . ? I1 C12 C11 C7 -6.7(11) . . . . ? I2 C33 C34 N6 -175.6(5) . . . . ? I2 C33 C34 C9 6.9(11) . . . . ? Na1 O2 C22 C21 -36.8(6) . . . . ? Na1 O2 C23 C24 50.0(6) . . . . ? Na1 O3 C21 C22 -50.5(5) . . . . ? Na1 O3 C20 C17 71.3(9) . . . . ? Na1 O1 C24 C23 38.8(7) . . . . ? Na1 O1 C25 C26 -78.4(6) . . . . ? Na1 O6 C39 C38 -43.3(6) . . . . ? Na1 O6 C40 C41 33.2(9) . . . . ? Na1 O4 C36 C37 43.4(6) . . . . ? Na1 O4 C35 C57 -57.8(10) . . . . ? Na1 O5 C37 C36 47.7(7) . . . . ? Na1 O5 C38 C39 -50.3(7) . . . . ? O2 C22 C21 O3 59.8(6) . . . . ? O2 C23 C24 O1 -58.4(8) . . . . ? O6 C39 C38 O5 63.0(7) . . . . ? O5 C37 C36 O4 -61.8(8) . . . . ? N3 C12 C11 N1 -1.3(7) . . . . ? N3 C12 C11 C7 176.2(6) . . . . ? N4 C33 C34 N6 -0.6(7) . . . . ? N4 C33 C34 C9 -178.1(6) . . . . ? N1 C11 C7 C8 142.9(6) . . . . ? N1 C11 C7 C6 -31.3(9) . . . . ? N2 N3 C12 I1 -176.6(4) . . . . ? N2 N3 C12 C11 0.9(7) . . . . ? N2 N3 C13 C14 -94.9(6) . . . . ? N2 N1 C11 C12 1.2(8) . . . . ? N2 N1 C11 C7 -176.6(6) . . . . ? C33 N4 N5 N6 -1.5(8) . . . . ? C33 N4 C32 C29 -72.6(9) . . . . ? C8 C9 C10 C5 0.3(8) . . . . ? C8 C9 C34 N6 -146.6(6) . . . . ? C8 C9 C34 C33 30.7(10) . . . . ? C9 C8 C7 C11 -174.7(5) . . . . ? C9 C8 C7 C6 -0.6(8) . . . . ? C9 C10 C5 C6 -0.2(8) . . . . ? C9 C10 C5 C1 179.1(6) . . . . ? C14 C15 C16 C17 -0.4(10) . . . . ? N5 N4 C33 I2 176.9(4) . . . . ? N5 N4 C33 C34 1.2(7) . . . . ? N5 N4 C32 C29 90.3(7) . . . . ? N5 N6 C34 C33 -0.4(8) . . . . ? N5 N6 C34 C9 177.6(6) . . . . ? C12 N3 N2 N1 -0.1(7) . . . . ? C12 N3 C13 C14 71.5(7) . . . . ? C12 C11 C7 C8 -34.2(10) . . . . ? C12 C11 C7 C6 151.5(7) . . . . ? C11 N1 N2 N3 -0.7(8) . . . . ? C10 C9 C34 N6 30.5(9) . . . . ? C10 C9 C34 C33 -152.2(7) . . . . ? C10 C5 C1 C4 57.3(9) . . . . ? C10 C5 C1 C2 177.4(6) . . . . ? C10 C5 C1 C3 -59.9(9) . . . . ? C6 C5 C1 C4 -123.5(7) . . . . ? C6 C5 C1 C2 -3.3(10) . . . . ? C6 C5 C1 C3 119.4(7) . . . . ? C13 N3 N2 N1 168.6(5) . . . . ? C13 N3 C12 I1 16.0(8) . . . . ? C13 N3 C12 C11 -166.6(6) . . . . ? C13 C14 C15 C16 177.0(5) . . . . ? C13 C14 C19 C18 -176.1(5) . . . . ? C5 C6 C7 C8 0.7(9) . . . . ? C5 C6 C7 C11 174.8(5) . . . . ? C18 C17 C20 O3 69.4(10) . . . . ? C7 C8 C9 C10 0.1(8) . . . . ? C7 C8 C9 C34 177.2(5) . . . . ? C7 C6 C5 C10 -0.3(9) . . . . ? C7 C6 C5 C1 -179.6(6) . . . . ? C15 C14 C13 N3 40.1(7) . . . . ? C15 C14 C19 C18 2.5(8) . . . . ? C15 C16 C17 C18 1.6(10) . . . . ? C15 C16 C17 C20 -173.3(6) . . . . ? C34 N6 N5 N4 1.1(8) . . . . ? C34 C9 C10 C5 -176.7(5) . . . . ? C22 O2 C23 C24 -172.5(5) . . . . ? C16 C17 C20 O3 -115.8(8) . . . . ? C26 C27 C28 C29 0.9(10) . . . . ? C26 C31 C30 C29 0.5(11) . . . . ? C19 C14 C13 N3 -141.3(5) . . . . ? C19 C14 C15 C16 -1.6(9) . . . . ? C19 C18 C17 C16 -0.7(9) . . . . ? C19 C18 C17 C20 174.2(6) . . . . ? C17 C18 C19 C14 -1.4(9) . . . . ? C41 C42 C43 C44 0.9(12) . . . . ? C41 C46 C45 C44 -1.6(13) . . . . ? C21 O3 C20 C17 -166.1(7) . . . . ? C23 O2 C22 C21 -173.4(5) . . . . ? C27 C26 C31 C30 -1.9(10) . . . . ? C27 C26 C25 O1 -38.2(9) . . . . ? C31 C26 C27 C28 1.2(10) . . . . ? C31 C26 C25 O1 144.7(6) . . . . ? C24 O1 C25 C26 149.9(6) . . . . ? C28 C29 C30 C31 1.5(10) . . . . ? C28 C29 C32 N4 121.4(7) . . . . ? C42 C41 C46 C45 4.8(11) . . . . ? C42 C41 C40 O6 -101.1(7) . . . . ? C42 C43 C44 C45 2.4(12) . . . . ? C42 C43 C44 C47 -166.7(11) . . . . ? C42 C43 C44 C49 176.2(13) . . . . ? O10 C52 C62 O8 -122(2) . . . . ? C46 C41 C42 C43 -4.5(11) . . . . ? C46 C41 C40 O6 77.4(8) . . . . ? C46 C45 C44 C43 -2.0(13) . . . . ? C46 C45 C44 C47 165.2(13) . . . . ? C46 C45 C44 C49 -176.7(12) . . . . ? C59 C54 C53 O10 -43(3) . . . . ? C59 C54 C64 O15 -53(2) . . . . ? C59 C58 C57 C56 -0.6(12) . . . . ? C59 C58 C57 C35 174.5(7) . . . . ? C30 C29 C28 C27 -2.3(10) . . . . ? C30 C29 C32 N4 -56.4(8) . . . . ? C55 C54 C53 O10 142.9(15) . . . . ? C55 C54 C64 O15 128.2(16) . . . . ? C39 O6 C40 C41 179.9(5) . . . . ? C45 C44 C47 O7 -121.3(16) . . . . ? C45 C44 C49 O9 -126.4(14) . . . . ? C25 O1 C24 C23 174.4(6) . . . . ? C25 C26 C27 C28 -176.0(6) . . . . ? C25 C26 C31 C30 175.3(6) . . . . ? C40 O6 C39 C38 160.0(6) . . . . ? C40 C41 C42 C43 174.0(7) . . . . ? C40 C41 C46 C45 -173.7(7) . . . . ? C54 C59 C58 C57 1.5(12) . . . . ? C54 C55 C56 C57 1.7(11) . . . . ? C54 C64 O15 C63 -68(3) . . . . ? C58 C59 C54 C55 -0.8(10) . . . . ? C58 C59 C54 C53 -174.5(16) . . . . ? C58 C59 C54 C64 -179.5(11) . . . . ? C58 C57 C56 C55 -1.0(11) . . . . ? C58 C57 C35 O4 109.7(9) . . . . ? C32 N4 C33 I2 -18.9(9) . . . . ? C32 N4 C33 C34 165.5(7) . . . . ? C32 N4 N5 N6 -167.5(6) . . . . ? C32 C29 C28 C27 179.9(6) . . . . ? C32 C29 C30 C31 179.4(6) . . . . ? O7 C48 C50 O8 64(3) . . . . ? C37 O5 C38 C39 175.8(6) . . . . ? C43 C44 C47 O7 46.2(19) . . . . ? C43 C44 C49 O9 60(2) . . . . ? C38 O5 C37 C36 -176.4(6) . . . . ? C36 O4 C35 C57 170.3(7) . . . . ? C56 C55 C54 C59 -0.8(10) . . . . ? C56 C55 C54 C53 174.5(12) . . . . ? C56 C55 C54 C64 177.7(13) . . . . ? C56 C57 C35 O4 -75.5(10) . . . . ? C20 O3 C21 C22 177.4(6) . . . . ? C52 O10 C53 C54 -77(2) . . . . ? C35 O4 C36 C37 -176.6(7) . . . . ? C35 C57 C56 C55 -176.0(7) . . . . ? C53 O10 C52 C62 161.1(17) . . . . ? C47 O7 C48 C50 -173.1(17) . . . . ? C48 O7 C47 C44 179.9(16) . . . . ? C51 O11 C61 C60 162(2) . . . . ? C50 O8 C62 C52 -163(2) . . . . ? O11 C51 C63 O15 -123(4) . . . . ? O11 C61 C60 O9 75(2) . . . . ? C60 O9 C49 C44 179.9(16) . . . . ? C64 O15 C63 C51 179(3) . . . . ? C62 O8 C50 C48 120(2) . . . . ? C63 C51 O11 C61 138(4) . . . . ? C49 O9 C60 C61 177.6(17) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.227 0.688 0.080 273.7 43.5 '1 ?' 2 0.273 0.188 0.420 273.7 59.2 '1 ?' 3 0.727 -0.188 0.580 273.7 47.1 '1 ?' 4 0.773 0.312 0.920 273.7 62.8 '1 ?'