#------------------------------------------------------------------------------ #$Date: 2015-02-11 04:16:03 +0200 (Wed, 11 Feb 2015) $ #$Revision: 131672 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/87/1518717.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_1518717 loop_ _publ_author_name 'Carrillo, Josu\'e Ayuso' 'Ingleson, Michael J.' 'Turner, Michael L.' _publ_section_title ; Thienyl MIDA Boronate Esters as Highly Effective Monomers for Suzuki--Miyaura Polymerization Reactions ; _journal_name_full Macromolecules _journal_page_first 150210154455004 _journal_paper_doi 10.1021/ma502542g _journal_year 2015 _chemical_formula_moiety 'C15 H21 B Br N O4 S, C3 H6 O' _chemical_formula_sum 'C18 H27 B Br N O5 S' _chemical_formula_weight 460.18 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2014-10-22 _audit_creation_method ; Olex2 1.2 (compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874) ; _cell_angle_alpha 90.88(3) _cell_angle_beta 99.38(3) _cell_angle_gamma 91.32(3) _cell_formula_units_Z 4 _cell_length_a 9.4830(19) _cell_length_b 13.115(3) _cell_length_c 17.336(4) _cell_measurement_reflns_used 4108 _cell_measurement_temperature 150.02(10) _cell_measurement_theta_max 28.0710 _cell_measurement_theta_min 3.4800 _cell_volume 2126.3(8) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2013)' _diffrn_ambient_temperature 150.02(10) _diffrn_detector_area_resol_mean 8.0714 _diffrn_measured_fraction_theta_full 0.896 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_details ; 1 omega -12.00 93.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 21.3360 77.0000 120.0000 105 2 omega -12.00 93.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 21.3360 77.0000 -120.0000 105 3 omega -12.00 93.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 21.3360 77.0000 0.0000 105 ; _diffrn_measurement_device_type 'SuperNova, Single source at offset), Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0725324000 _diffrn_orient_matrix_UB_12 0.0042368000 _diffrn_orient_matrix_UB_13 -0.0052272000 _diffrn_orient_matrix_UB_21 0.0211702000 _diffrn_orient_matrix_UB_22 0.0068878000 _diffrn_orient_matrix_UB_23 0.0409461000 _diffrn_orient_matrix_UB_31 0.0064797000 _diffrn_orient_matrix_UB_32 -0.0535012000 _diffrn_orient_matrix_UB_33 0.0040467000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0768 _diffrn_reflns_av_unetI/netI 0.1253 _diffrn_reflns_laue_measured_fraction_full 0.896 _diffrn_reflns_laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 10504 _diffrn_reflns_point_group_measured_fraction_full 0.896 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_min 3.110 _diffrn_source 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 2.059 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.62874 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.438 _exptl_crystal_description block _exptl_crystal_F_000 952 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.913 _refine_diff_density_min -0.774 _refine_diff_density_rms 0.149 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 495 _refine_ls_number_reflns 7483 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.112 _refine_ls_R_factor_all 0.1290 _refine_ls_R_factor_gt 0.1028 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+19.9375P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2505 _refine_ls_wR_factor_ref 0.2668 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5384 _reflns_number_total 7483 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file ma502542g_si_002.cif _[local]_cod_data_source_block amji170_refinalise _cod_database_code 1518717 _shelxl_version_number 2013-2 _chemical_oxdiff_formula 'C16 H21 N1 O4 B1 Br1 S1' _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. ; _reflns_odcompleteness_completeness 98.87 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _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.a Secondary CH2 refined with riding coordinates: C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A, H24B), C29(H29A,H29B), C35(H35A,H35B), C36(H36A,H36B), C41(H41A,H41B), C42(H42A,H42B), C45(H45A,H45B), C46(H46A,H46B), C49(H49A,H49B), C54(H54A,H54B) 2.b Aromatic/amide H refined with riding coordinates: C19(H19), C44(H44) 2.c Idealised Me refined as rotating group: C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C43(H43A,H43B, H43C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C1(H1A,H1B,H1C), C2(H2A,H2B, H2C) ; _shelx_res_file ; TITL CELL 0.71073 9.483 13.1147 17.3363 90.877 99.379 91.324 ZERR 4 0.0019 0.0026 0.0035 0.03 0.03 0.03 LATT 1 SFAC C H B Br N O S UNIT 72 108 4 4 4 20 4 L.S. 40 0 0 PLAN 40 TEMP -123.15 MORE -1 BOND $H CONF fmap 2 53 ACTA 52 SHEL 100 0.84 OMIT -2 1 5 OMIT -1 -4 3 OMIT -1 -3 3 OMIT -1 -5 2 OMIT 0 -4 2 REM C:/Crystallography/Data/amji170/amji170_refinalise.hkl WGHT 0.080400 19.937500 FVAR 0.13342 BR1 4 0.054194 0.166403 0.932807 11.00000 0.03365 0.03608 = 0.03918 -0.01169 0.01807 -0.00380 BR2 4 0.695161 0.682558 0.934876 11.00000 0.02618 0.04350 = 0.03891 -0.00804 -0.00620 -0.00245 S3 7 0.471891 0.705451 0.785538 11.00000 0.02280 0.02838 = 0.03471 -0.00656 0.00073 -0.00167 S4 7 0.220690 0.201047 0.794388 11.00000 0.02675 0.02536 = 0.03584 -0.00620 0.01114 -0.00074 O5 6 0.470457 0.040782 0.668589 11.00000 0.02380 0.02661 = 0.03589 -0.00051 0.01071 0.00559 O6 6 0.130894 0.543060 0.665045 11.00000 0.01885 0.03911 = 0.03812 -0.00621 0.00432 -0.00469 O7 6 0.486387 0.354483 0.609522 11.00000 0.03444 0.02335 = 0.03989 0.00086 0.01111 -0.00425 O8 6 0.091406 0.848991 0.597773 11.00000 0.02859 0.02349 = 0.04956 -0.00222 -0.00249 0.00200 O9 6 0.438564 0.224125 0.683143 11.00000 0.02286 0.02852 = 0.03060 -0.00643 0.00493 -0.00154 N10 5 0.278788 0.621183 0.581402 11.00000 0.02529 0.02283 = 0.02387 -0.00239 0.00247 -0.00338 N11 5 0.282676 0.124579 0.584913 11.00000 0.01804 0.02241 = 0.02770 -0.00112 0.00410 0.00213 O12 6 0.048298 0.408372 0.590768 11.00000 0.04192 0.03422 = 0.05018 -0.00116 -0.00424 -0.01659 O13 6 0.183933 0.725395 0.675907 11.00000 0.02449 0.02956 = 0.02778 -0.00211 0.00243 0.00203 O14 6 -0.279794 0.148792 0.589368 11.00000 0.05371 0.04819 = 0.04075 -0.00128 0.01230 -0.00344 O15 6 -0.185307 -0.350776 0.587374 11.00000 0.07602 0.04592 = 0.03531 -0.00064 -0.00135 0.01141 C16 1 0.125181 0.483125 0.602896 11.00000 0.03442 0.01775 = 0.03687 0.00570 -0.00780 -0.00157 O17 6 0.501478 -0.091466 0.591337 11.00000 0.05019 0.02911 = 0.05501 -0.00330 0.02199 0.01328 C18 1 0.146042 0.767601 0.607359 11.00000 0.01938 0.02879 = 0.03384 -0.00191 -0.00297 -0.00227 C19 1 0.239597 0.012147 0.771257 11.00000 0.03169 0.02431 = 0.03107 -0.00654 0.00653 0.00463 AFIX 43 H19 2 0.262456 -0.051647 0.750390 11.00000 -1.20000 AFIX 0 C20 1 0.233639 0.517441 0.552449 11.00000 0.03147 0.02505 = 0.03227 -0.00292 0.00145 0.00025 AFIX 23 H20A 2 0.316086 0.471635 0.558441 11.00000 -1.20000 H20B 2 0.189581 0.518114 0.496618 11.00000 -1.20000 AFIX 0 C21 1 0.305100 0.021544 0.553082 11.00000 0.02955 0.01931 = 0.03613 -0.00816 0.00759 -0.00552 AFIX 23 H21A 2 0.320914 0.025344 0.498133 11.00000 -1.20000 H21B 2 0.221474 -0.024240 0.555391 11.00000 -1.20000 AFIX 0 C22 1 0.138698 -0.361925 0.879398 11.00000 0.03935 0.04171 = 0.04567 -0.00743 0.01456 0.00428 AFIX 23 H22A 2 0.112186 -0.369946 0.821951 11.00000 -1.20000 H22B 2 0.243803 -0.367458 0.892389 11.00000 -1.20000 AFIX 0 C23 1 0.098453 -0.255612 0.903264 11.00000 0.04203 0.03418 = 0.03552 -0.00303 0.01861 -0.00709 AFIX 23 H23A 2 -0.006966 -0.251032 0.892534 11.00000 -1.20000 H23B 2 0.129126 -0.246306 0.960360 11.00000 -1.20000 AFIX 0 C24 1 0.360684 0.206491 0.549449 11.00000 0.02895 0.02443 = 0.03266 0.00245 0.01210 -0.00344 AFIX 23 H24A 2 0.293071 0.247635 0.513863 11.00000 -1.20000 H24B 2 0.430526 0.176817 0.519379 11.00000 -1.20000 AFIX 0 C25 1 0.162761 0.019303 0.834869 11.00000 0.02108 0.02596 = 0.03423 0.00287 0.00954 -0.00114 C26 1 0.147261 0.117985 0.853139 11.00000 0.01811 0.03563 = 0.02859 -0.00651 0.00647 -0.00086 C27 1 0.278228 0.102034 0.742218 11.00000 0.01911 0.02653 = 0.02854 -0.00625 0.00602 0.00156 C28 1 0.430394 0.645332 0.575638 11.00000 0.02826 0.04423 = 0.03175 -0.00226 0.01339 -0.00791 AFIX 137 H28A 2 0.443252 0.641523 0.520722 11.00000 -1.50000 H28B 2 0.492077 0.596096 0.605784 11.00000 -1.50000 H28C 2 0.455931 0.714318 0.596602 11.00000 -1.50000 AFIX 0 C29 1 0.184245 0.701190 0.542379 11.00000 0.03464 0.02048 = 0.03177 -0.00274 0.00155 -0.00047 AFIX 23 H29A 2 0.097052 0.669608 0.511124 11.00000 -1.20000 H29B 2 0.235039 0.741931 0.507331 11.00000 -1.20000 AFIX 0 C30 1 0.126563 0.146663 0.577455 11.00000 0.02326 0.04095 = 0.03811 -0.00283 0.00184 0.00429 AFIX 137 H30A 2 0.082516 0.142128 0.522262 11.00000 -1.50000 H30B 2 0.115221 0.215487 0.598010 11.00000 -1.50000 H30C 2 0.079977 0.096798 0.607222 11.00000 -1.50000 AFIX 0 C31 1 -0.219402 0.149707 0.657696 11.00000 0.02177 0.04329 = 0.04362 -0.00306 0.01592 -0.00271 C32 1 0.628514 -0.034034 0.892385 11.00000 0.07650 0.04602 = 0.08507 -0.00150 0.01148 0.01199 AFIX 137 H32A 2 0.575097 -0.090244 0.911878 11.00000 -1.50000 H32B 2 0.731303 -0.044469 0.907177 11.00000 -1.50000 H32C 2 0.604046 -0.032037 0.835293 11.00000 -1.50000 AFIX 0 C33 1 0.558188 0.627796 0.854986 11.00000 0.01837 0.03211 = 0.03935 -0.00859 0.00209 -0.00151 C34 1 0.435488 0.270824 0.616122 11.00000 0.02359 0.02154 = 0.03797 -0.00502 0.00777 0.00304 C35 1 0.586285 0.254498 0.920631 11.00000 0.05155 0.05387 = 0.04474 -0.00897 0.01070 -0.01046 AFIX 23 H35A 2 0.651708 0.266696 0.970720 11.00000 -1.20000 H35B 2 0.488126 0.246397 0.932619 11.00000 -1.20000 AFIX 0 C36 1 0.163126 -0.168827 0.862048 11.00000 0.03516 0.02445 = 0.04434 0.00593 0.01554 -0.00043 AFIX 23 H36A 2 0.267828 -0.165999 0.879767 11.00000 -1.20000 H36B 2 0.146055 -0.183778 0.805093 11.00000 -1.20000 AFIX 0 C37 1 0.368710 0.605496 0.739955 11.00000 0.02207 0.02739 = 0.03183 -0.00725 0.00029 -0.00380 C38 1 -0.190485 -0.346077 0.656854 11.00000 0.02113 0.03957 = 0.04319 0.00731 0.00170 0.00366 C39 1 0.437192 -0.016267 0.605256 11.00000 0.03404 0.02517 = 0.03918 0.00165 0.01115 -0.00254 C40 1 0.511102 0.529825 0.847593 11.00000 0.03551 0.02822 = 0.03787 0.00042 -0.00771 0.00730 C41 1 0.104493 -0.066879 0.876285 11.00000 0.03767 0.03875 = 0.05248 -0.00114 0.02082 0.00494 AFIX 23 H41A 2 -0.000588 -0.070745 0.860167 11.00000 -1.20000 H41B 2 0.123956 -0.051512 0.933170 11.00000 -1.20000 AFIX 0 C42 1 0.070252 -0.447873 0.917031 11.00000 0.04156 0.04866 = 0.05797 -0.00200 0.02290 0.00338 AFIX 23 H42A 2 0.108434 -0.446687 0.973708 11.00000 -1.20000 H42B 2 -0.033946 -0.437148 0.910899 11.00000 -1.20000 AFIX 0 C43 1 0.094779 -0.550280 0.883529 11.00000 0.05720 0.03418 = 0.06263 0.00561 0.00737 0.00624 AFIX 137 H43A 2 0.053071 -0.553304 0.827947 11.00000 -1.50000 H43B 2 0.049626 -0.603180 0.911314 11.00000 -1.50000 H43C 2 0.197738 -0.561564 0.889340 11.00000 -1.50000 AFIX 0 C44 1 0.401105 0.518398 0.779282 11.00000 0.02899 0.02763 = 0.03345 -0.01010 -0.00625 -0.00467 AFIX 43 H44 2 0.355148 0.454656 0.763261 11.00000 -1.20000 AFIX 0 C45 1 0.592767 0.347598 0.869574 11.00000 0.04801 0.04140 = 0.03836 -0.00225 0.00696 0.00640 AFIX 23 H45A 2 0.692018 0.357705 0.859705 11.00000 -1.20000 H45B 2 0.530908 0.334121 0.818514 11.00000 -1.20000 AFIX 0 C46 1 0.546343 0.444569 0.905117 11.00000 0.07560 0.03140 = 0.04669 0.00515 -0.00913 0.00086 AFIX 23 H46A 2 0.623578 0.468994 0.947245 11.00000 -1.20000 H46B 2 0.461013 0.428757 0.929356 11.00000 -1.20000 AFIX 0 C47 1 -0.210403 -0.441382 0.702473 11.00000 0.05006 0.05550 = 0.06888 0.01304 0.02875 0.00965 AFIX 137 H47A 2 -0.123100 -0.452916 0.739754 11.00000 -1.50000 H47B 2 -0.230252 -0.500033 0.666301 11.00000 -1.50000 H47C 2 -0.290752 -0.432897 0.730898 11.00000 -1.50000 AFIX 0 B48 3 0.242922 0.625216 0.670790 11.00000 0.01682 0.02864 = 0.02910 -0.00339 0.00759 -0.00087 C49 1 0.589767 0.066544 0.927870 11.00000 0.07812 0.03391 = 0.06136 0.00536 0.00995 0.00721 AFIX 23 H49A 2 0.485924 0.065120 0.929651 11.00000 -1.20000 H49B 2 0.640802 0.072830 0.982358 11.00000 -1.20000 AFIX 0 C52 1 -0.177916 0.055315 0.699145 11.00000 0.03325 0.05152 = 0.08150 0.00091 0.00289 0.00664 AFIX 137 H52A 2 -0.199704 -0.003200 0.662982 11.00000 -1.50000 H52B 2 -0.231221 0.047695 0.742713 11.00000 -1.50000 H52C 2 -0.075169 0.058528 0.719373 11.00000 -1.50000 AFIX 0 B53 3 0.368611 0.123315 0.675420 11.00000 0.01683 0.02747 = 0.03072 -0.00562 0.00379 0.00275 C54 1 0.625413 0.158067 0.884217 11.00000 0.03868 0.04327 = 0.06244 0.01159 0.00837 0.00633 AFIX 23 H54A 2 0.729260 0.160070 0.882446 11.00000 -1.20000 H54B 2 0.574089 0.152454 0.829759 11.00000 -1.20000 AFIX 0 C1 1 -0.186254 0.249094 0.700466 11.00000 0.03376 0.05933 = 0.06654 -0.01193 0.00554 -0.00338 AFIX 137 H1A 2 -0.235416 0.303712 0.669737 11.00000 -1.50000 H1B 2 -0.082847 0.262934 0.708523 11.00000 -1.50000 H1C 2 -0.218711 0.245961 0.751251 11.00000 -1.50000 AFIX 0 C2 1 -0.176527 -0.247979 0.698569 11.00000 0.04231 0.06305 = 0.06039 -0.01520 0.01901 -0.01615 AFIX 137 H2A 2 -0.269407 -0.215122 0.691365 11.00000 -1.50000 H2B 2 -0.106756 -0.204223 0.677966 11.00000 -1.50000 H2C 2 -0.144042 -0.258693 0.754398 11.00000 -1.50000 AFIX 0 HKLF 4 REM REM R1 = 0.1028 for 5384 Fo > 4sig(Fo) and 0.1290 for all 7483 data REM 495 parameters refined using 0 restraints END WGHT 0.0806 19.8905 REM Highest difference peak 1.913, deepest hole -0.774, 1-sigma level 0.149 Q1 1 0.1023 -0.3637 0.9373 11.00000 0.05 1.91 Q2 1 0.4666 0.1218 0.9358 11.00000 0.05 1.88 Q3 1 0.7085 0.2643 1.0615 11.00000 0.05 1.68 Q4 1 0.6576 0.2145 0.9380 11.00000 0.05 1.55 Q5 1 -0.1306 -0.1769 0.7984 11.00000 0.05 0.88 Q6 1 0.1150 -0.0186 0.9336 11.00000 0.05 0.81 Q7 1 0.0713 0.0833 0.9423 11.00000 0.05 0.80 Q8 1 0.2266 0.3039 0.8013 11.00000 0.05 0.79 Q9 1 0.4720 0.4682 0.9374 11.00000 0.05 0.74 Q10 1 0.0487 0.2414 0.9122 11.00000 0.05 0.74 Q11 1 0.4501 -0.1234 0.8015 11.00000 0.05 0.70 Q12 1 0.7042 0.6037 0.9371 11.00000 0.05 0.69 Q13 1 0.7220 0.7674 0.9215 11.00000 0.05 0.68 Q14 1 0.1413 -0.4035 1.0733 11.00000 0.05 0.65 Q15 1 0.0119 0.0227 0.9377 11.00000 0.05 0.63 Q16 1 -0.3438 0.2583 0.8017 11.00000 0.05 0.60 Q17 1 0.4331 0.6409 0.7930 11.00000 0.05 0.59 Q18 1 0.8231 0.3604 0.8013 11.00000 0.05 0.59 Q19 1 0.7169 0.0359 0.9359 11.00000 0.05 0.58 Q20 1 0.0838 -0.4778 0.9363 11.00000 0.05 0.57 Q21 1 0.0071 0.1857 0.8793 11.00000 0.05 0.57 Q22 1 0.3739 0.2837 0.6565 11.00000 0.05 0.56 Q23 1 0.6354 0.1562 0.7991 11.00000 0.05 0.56 Q24 1 -0.0275 -0.6992 0.8671 11.00000 0.05 0.52 Q25 1 0.1719 0.1952 0.8464 11.00000 0.05 0.52 Q26 1 -0.1353 -0.3394 0.7933 11.00000 0.05 0.51 Q27 1 0.2728 0.5687 0.5792 11.00000 0.05 0.51 Q28 1 0.0609 -0.2586 0.7836 11.00000 0.05 0.50 Q29 1 -0.2815 0.2216 0.5790 11.00000 0.05 0.50 Q30 1 -0.3462 0.2323 0.5668 11.00000 0.05 0.49 Q31 1 -0.2966 -0.4798 0.5819 11.00000 0.05 0.48 Q32 1 0.2056 0.4871 0.7792 11.00000 0.05 0.48 Q33 1 0.0980 0.1651 1.0038 11.00000 0.05 0.48 Q34 1 0.3128 0.2065 0.7328 11.00000 0.05 0.47 Q35 1 0.6331 0.4384 0.8804 11.00000 0.05 0.46 Q36 1 0.5175 0.5775 0.8637 11.00000 0.05 0.46 Q37 1 -0.1899 -0.2827 0.8374 11.00000 0.05 0.45 Q38 1 0.1944 -0.1227 0.9265 11.00000 0.05 0.45 Q39 1 0.7222 0.6794 0.9981 11.00000 0.05 0.44 Q40 1 0.5393 0.6855 0.9047 11.00000 0.05 0.44 ; _shelx_res_checksum 57004 _shelx_hkl_file ; 0 0 -3 18.16 1.35 0 0 3 19.55 1.51 0 0 -4 629.92 9.05 0 0 4 613.78 9.03 0 0 5 24.46 2.17 0 0 5 24.53 2.02 0 0 6 563.51 10.60 0 0 -6 684.87 13.13 0 0 7 51.42 3.54 0 0 -7 63.48 4.24 0 0 8 321.57 9.31 0 0 -8 383.89 11.17 0 0 9 2.22 0.83 0 0 -9 3.60 1.18 0 0 -10 8.16 1.76 0 0 10 7.25 1.59 0 0 -11 178.10 8.59 0 0 11 158.64 7.68 0 0 -12 34.26 3.98 0 0 12 34.15 3.75 0 0 -13 39.07 4.33 0 0 13 36.49 4.09 0 0 -14 50.92 5.10 0 0 14 47.06 4.82 0 0 15 153.62 9.07 0 0 -15 167.93 9.47 0 0 16 7.22 2.20 0 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20.71 3.16 1 7 2 37.26 2.75 1 7 2 40.09 4.23 1 7 3 33.11 3.83 1 7 4 16.04 2.61 1 7 5 9.14 1.01 1 7 5 13.59 2.36 1 7 6 60.78 5.09 1 7 6 52.15 2.40 1 7 7 50.66 2.43 1 7 7 75.89 5.58 1 7 8 4.81 1.52 1 7 9 2.92 1.17 1 7 10 28.75 3.74 1 7 11 30.00 3.75 1 7 12 10.15 2.25 1 7 13 5.08 1.58 1 7 14 2.25 1.11 1 7 15 0.93 0.75 1 7 16 0.93 0.87 1 7 17 1.23 0.90 1 7 18 1.75 1.21 1 8 -19 -1.12 1.24 1 8 -18 1.37 0.68 1 8 -17 2.67 1.57 1 8 -16 2.20 1.30 1 8 -15 5.58 2.20 1 8 -14 7.90 2.62 1 8 -13 24.24 4.62 1 8 -12 44.36 6.08 1 8 -11 11.29 2.84 1 8 -10 18.64 3.55 1 8 -9 19.39 3.49 1 8 -8 0.81 0.26 1 8 -8 0.98 0.43 1 8 -7 5.44 0.96 1 8 -7 13.81 2.64 1 8 -6 67.57 5.74 1 8 -5 66.39 5.45 1 8 -4 72.41 5.51 1 8 -3 31.96 3.50 1 8 -2 28.48 3.18 1 8 -1 66.23 6.00 1 8 -1 50.55 4.10 1 8 0 10.82 2.49 1 8 0 47.16 3.83 1 8 1 19.04 3.24 1 8 1 29.09 2.90 1 8 2 28.95 2.70 1 8 2 4.19 1.54 1 8 3 68.79 5.84 1 8 3 70.05 3.93 1 8 4 71.51 5.89 1 8 5 56.69 2.86 1 8 5 84.10 6.39 1 8 6 17.12 2.90 1 8 7 0.99 0.57 1 8 8 2.57 1.20 1 8 9 5.96 1.73 1 8 10 2.96 1.22 1 8 11 44.59 4.76 1 8 12 30.09 3.98 1 8 13 7.73 2.00 1 8 14 3.76 1.40 1 8 15 0.59 0.56 1 8 16 1.38 1.19 1 8 17 0.63 0.65 1 8 18 1.75 1.11 1 9 -18 5.77 2.70 1 9 -17 7.10 2.62 1 9 -16 0.01 0.34 1 9 -15 6.61 2.28 1 9 -14 2.88 1.66 1 9 -13 7.50 2.48 1 9 -12 19.13 4.08 1 9 -11 7.64 2.16 1 9 -10 32.03 4.88 1 9 -9 7.34 2.28 1 9 -8 3.43 1.73 1 9 -7 10.25 1.50 1 9 -7 13.50 2.95 1 9 -6 21.94 3.47 1 9 -6 26.10 2.52 1 9 -5 34.79 4.24 1 9 -4 62.49 5.41 1 9 -3 21.35 2.99 1 9 -2 22.61 2.99 1 9 -1 17.31 2.58 1 9 -1 25.60 3.98 1 9 0 16.17 2.42 1 9 0 2.17 1.18 1 9 1 21.78 2.69 1 9 1 16.74 3.18 1 9 2 15.14 2.99 1 9 2 19.47 2.41 1 9 3 52.96 5.48 1 9 3 60.33 4.06 1 9 4 30.89 2.75 1 9 4 14.18 2.81 1 9 5 3.84 1.38 1 9 6 10.65 2.38 1 9 7 3.07 1.28 1 9 8 9.22 2.22 1 9 9 41.70 4.74 1 9 10 7.73 2.01 1 9 11 5.02 1.65 1 9 12 2.88 1.28 1 9 13 0.18 0.47 1 9 14 8.81 2.17 1 9 15 0.37 0.46 1 9 16 7.22 2.03 1 9 17 6.27 1.99 1 10 -17 1.11 0.88 1 10 -16 7.96 3.18 1 10 -15 5.15 2.50 1 10 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6.92 2.33 2 2 -19 0.66 0.70 2 2 -18 0.22 0.89 2 2 -17 1.21 0.82 2 2 -16 2.57 1.33 2 2 -15 -0.06 0.21 2 2 -14 59.92 6.02 2 2 -13 17.29 3.02 2 2 -12 1.73 0.92 -2 -2 12 1.16 0.24 -2 -2 12 0.81 0.24 -2 -2 11 7.55 0.70 2 2 -11 13.84 2.58 2 2 -10 20.89 3.18 -2 -2 10 11.62 0.83 2 2 -9 3.36 1.08 -2 -2 9 1.83 0.31 -2 -2 8 45.25 1.52 2 2 -8 64.54 4.99 2 2 -7 12.64 2.06 -2 -2 7 10.86 0.75 -2 -2 6 66.15 1.95 2 2 -6 69.35 2.10 2 2 -6 61.90 4.32 2 2 -5 119.42 2.90 -2 -2 5 122.11 2.82 -2 -2 4 50.84 1.94 2 2 -4 44.04 1.74 2 2 -4 47.25 3.44 2 2 -3 171.65 5.69 2 2 -3 169.78 3.73 -2 -2 3 178.63 3.87 -2 -2 2 244.74 6.83 2 2 -2 259.82 6.08 -2 -2 2 249.57 4.89 2 2 -2 240.85 4.74 -2 -2 1 2.45 0.51 -2 -2 1 2.15 0.57 2 2 -1 2.08 0.45 2 2 -1 2.70 0.53 -2 -2 0 5.43 0.75 2 2 0 6.02 0.84 2 2 0 6.34 1.15 -2 -2 0 6.57 0.88 2 2 0 5.55 0.66 2 2 1 335.06 4.44 -2 -2 -1 336.67 4.74 2 2 1 402.32 9.04 -2 -2 -1 408.02 9.74 -2 -2 -2 5.79 0.51 2 2 2 7.23 1.24 2 2 3 80.04 4.13 -2 -2 -4 6.60 0.73 2 2 4 4.73 1.13 2 2 5 24.04 2.43 -2 -2 -5 24.41 1.63 2 2 6 6.22 1.30 -2 -2 -6 4.92 0.99 -2 -2 -7 102.80 4.54 2 2 7 126.34 5.73 2 2 8 0.72 0.43 -2 -2 -8 1.47 0.67 2 2 9 63.22 4.36 -2 -2 -9 46.00 3.46 -2 -2 -10 16.81 2.26 2 2 10 22.75 2.79 -2 -2 -11 0.52 0.23 2 2 11 0.01 0.33 2 2 12 10.55 2.25 -2 -2 -12 12.23 2.08 2 2 13 20.56 3.15 -2 -2 -13 28.09 3.38 -2 -2 -14 -0.24 0.53 2 2 14 0.82 0.74 -2 -2 -15 1.27 0.71 2 2 15 0.14 0.30 2 2 16 14.53 3.06 2 2 17 2.08 1.16 2 2 18 12.28 2.95 2 2 19 0.69 0.69 2 2 20 -0.13 0.54 2 3 -21 2.87 1.47 2 3 -20 -0.19 0.76 2 3 -19 -0.21 0.39 2 3 -18 0.04 0.49 2 3 -17 5.59 1.89 2 3 -16 8.23 2.63 2 3 -15 1.77 0.85 2 3 -14 6.32 1.84 2 3 -13 9.87 2.22 2 3 -12 46.11 5.11 2 3 -11 9.74 2.33 2 3 -10 18.48 3.14 2 3 -9 38.83 4.30 2 3 -8 190.93 9.13 2 3 -7 1.77 1.20 2 3 -6 85.68 2.20 2 3 -6 97.19 5.90 2 3 -5 87.29 2.36 2 3 -5 78.19 5.09 2 3 -4 2.02 1.77 2 3 -4 0.28 0.15 2 3 -3 18.49 2.28 2 3 -3 23.48 1.45 2 3 -2 354.32 8.61 -2 -3 2 305.77 7.91 2 3 -1 29.99 2.16 2 3 -1 30.26 1.92 -2 -3 1 23.76 2.05 2 3 0 131.73 5.99 2 3 0 117.05 3.40 2 3 1 148.53 2.98 -2 -3 -1 141.92 3.43 2 3 2 28.09 2.74 2 3 3 206.94 7.46 2 3 4 7.65 1.43 2 3 5 74.69 4.55 2 3 6 70.40 4.54 -2 -3 -6 36.27 1.60 2 3 7 80.80 5.02 -2 -3 -7 47.24 2.27 -2 -3 -8 5.34 0.98 2 3 8 7.67 1.65 2 3 9 100.90 5.67 -2 -3 -9 65.53 3.36 2 3 10 44.62 4.04 -2 -3 -10 30.02 2.48 -2 -3 -11 5.56 1.37 2 3 11 6.18 1.63 2 3 12 7.72 1.83 -2 -3 -12 5.94 1.23 2 3 13 48.95 4.73 -2 -3 -13 33.68 3.11 2 3 14 1.07 0.90 2 3 15 6.32 1.91 2 3 16 29.08 4.24 2 3 17 28.16 4.35 2 3 18 3.08 1.46 2 3 19 0.76 0.52 2 3 20 2.18 1.31 2 4 -21 1.32 0.98 2 4 -20 0.41 0.65 2 4 -19 6.36 2.36 2 4 -18 1.03 1.00 2 4 -17 8.10 2.26 2 4 -16 -0.41 0.51 2 4 -15 6.09 1.99 2 4 -14 5.84 1.89 2 4 -13 25.51 4.07 2 4 -12 2.65 1.32 2 4 -11 0.06 0.53 2 4 -10 0.25 0.49 2 4 -9 1.15 0.73 2 4 -8 0.37 0.36 2 4 -7 15.01 0.78 2 4 -7 23.86 3.27 2 4 -6 92.56 6.00 2 4 -6 83.89 2.27 2 4 -5 4.07 1.12 2 4 -5 4.93 0.62 2 4 -4 19.70 1.36 2 4 -4 15.97 2.23 2 4 -3 7.07 0.91 2 4 -3 3.66 1.03 2 4 -2 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62.48 3.18 2 5 0 49.54 3.09 2 5 1 1.08 0.64 2 5 1 1.26 0.58 2 5 2 20.51 2.79 2 5 2 14.22 1.23 2 5 3 0.13 0.40 2 5 4 135.08 7.14 2 5 5 343.07 11.55 2 5 6 32.90 3.41 2 5 7 6.43 1.57 2 5 8 33.29 3.69 2 5 9 11.46 2.21 2 5 10 0.52 0.44 2 5 11 30.14 3.51 2 5 12 81.55 5.83 2 5 13 23.93 3.28 2 5 14 1.55 1.07 2 5 15 16.47 3.08 2 5 16 9.42 2.38 2 5 17 0.12 0.02 2 5 18 8.09 2.42 2 5 19 9.32 2.76 2 6 -20 1.57 1.17 2 6 -19 1.31 0.86 2 6 -18 1.01 1.11 2 6 -17 1.70 1.25 2 6 -16 1.65 1.01 2 6 -15 2.92 1.24 2 6 -14 4.37 1.76 2 6 -13 3.18 1.51 2 6 -12 -0.47 0.86 2 6 -11 6.89 2.19 2 6 -10 1.79 0.97 2 6 -9 2.99 1.32 2 6 -8 0.35 0.48 2 6 -8 0.09 0.08 2 6 -7 16.52 2.87 2 6 -7 14.69 1.11 2 6 -6 0.55 0.25 2 6 -6 -0.03 0.13 2 6 -5 17.34 2.68 2 6 -4 1.33 0.72 2 6 -3 22.85 2.73 2 6 -2 2.79 0.98 2 6 -1 15.99 2.70 2 6 -1 10.78 1.68 2 6 0 23.76 3.29 2 6 0 13.64 1.74 2 6 1 100.07 6.77 2 6 1 54.69 3.14 2 6 2 20.86 2.98 2 6 2 12.32 1.29 2 6 3 0.06 0.10 2 6 3 0.15 0.27 2 6 4 24.23 3.26 2 6 5 2.47 1.06 2 6 6 16.38 2.60 2 6 7 2.73 1.16 2 6 8 42.24 4.22 2 6 9 4.66 1.35 2 6 10 2.81 1.18 2 6 11 8.34 1.96 2 6 12 51.11 4.91 2 6 13 1.49 0.90 2 6 14 5.78 1.79 2 6 15 1.35 0.85 2 6 16 0.07 0.44 2 6 17 0.32 0.39 2 6 18 0.91 0.78 2 7 -19 -0.04 0.40 2 7 -18 6.40 2.42 2 7 -17 5.85 2.34 2 7 -16 -0.63 1.32 2 7 -15 2.35 1.28 2 7 -14 11.66 3.05 2 7 -13 -1.42 1.16 2 7 -12 3.46 1.38 2 7 -11 81.32 7.67 2 7 -10 9.58 2.47 2 7 -9 13.41 2.99 2 7 -8 3.84 1.59 2 7 -7 26.98 3.86 2 7 -6 1.81 0.97 2 7 -5 32.55 3.72 2 7 -4 40.40 4.10 2 7 -3 123.47 6.62 2 7 -2 4.44 1.23 2 7 -1 1.52 1.13 2 7 -1 0.46 0.26 2 7 0 2.24 0.69 2 7 0 3.65 1.34 2 7 1 19.73 2.03 2 7 1 33.51 4.16 2 7 2 21.78 3.33 2 7 2 12.03 1.43 2 7 3 60.81 2.81 2 7 3 108.35 7.26 2 7 4 187.91 9.52 2 7 4 111.90 3.25 2 7 5 70.69 5.74 2 7 6 5.86 1.78 2 7 7 1.43 0.77 2 7 8 5.98 1.77 2 7 9 7.76 1.99 2 7 10 36.51 4.26 2 7 11 62.32 5.73 2 7 12 27.22 3.76 2 7 13 4.43 1.46 2 7 14 -0.20 0.09 2 7 15 0.94 0.75 2 7 16 -0.62 0.39 2 7 17 4.45 1.90 2 7 18 14.87 3.25 2 8 -19 0.41 1.11 2 8 -18 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4 5 -12 7.91 2.25 4 5 -11 13.86 2.92 4 5 -10 0.04 0.72 4 5 -9 0.72 0.80 4 5 -8 1.89 1.00 4 5 -7 92.61 6.28 4 5 -6 3.50 1.28 4 5 -5 108.37 6.02 4 5 -4 60.22 4.34 4 5 -3 4.26 1.01 4 5 -2 3.55 0.92 4 5 -2 3.76 1.35 4 5 -1 38.36 2.75 4 5 -1 46.08 4.86 4 5 0 14.62 1.57 4 5 0 18.35 3.01 4 5 1 112.82 3.94 -4 -5 -1 100.84 4.29 4 5 2 40.91 4.34 -4 -5 -2 30.72 1.99 -4 -5 -3 66.07 2.17 4 5 3 87.37 6.40 4 5 4 36.49 4.15 4 5 5 -0.13 0.36 4 5 6 0.31 0.29 4 5 7 12.91 2.48 4 5 8 83.13 6.42 4 5 9 23.18 3.37 4 5 10 10.24 2.48 4 5 11 35.18 4.28 4 5 12 5.58 1.70 4 5 13 1.25 0.79 4 5 14 1.44 1.05 4 5 15 7.74 2.21 4 5 16 15.49 3.27 4 5 17 4.04 1.90 4 6 -19 -0.63 1.05 4 6 -18 2.41 1.32 4 6 -17 0.31 0.74 4 6 -16 3.74 1.83 4 6 -15 7.65 2.70 4 6 -14 8.83 2.67 4 6 -13 10.21 2.65 4 6 -12 2.00 1.29 4 6 -11 3.17 1.60 4 6 -10 3.50 1.42 4 6 -9 1.77 1.10 4 6 -8 4.93 1.64 4 6 -7 50.19 4.87 4 6 -6 9.35 2.01 4 6 -5 0.29 0.30 4 6 -4 2.46 1.02 4 6 -3 3.88 1.29 4 6 -2 17.99 2.10 4 6 -2 24.05 3.78 4 6 -1 6.27 1.18 4 6 -1 6.16 1.91 4 6 0 77.45 3.68 4 6 0 115.86 8.10 4 6 1 34.94 2.19 -4 -6 -1 39.80 2.65 -4 -6 -2 0.31 0.20 4 6 2 0.28 0.17 4 6 2 -0.03 0.16 4 6 3 0.33 0.48 4 6 4 1.15 1.21 4 6 5 10.11 2.33 4 6 6 2.49 1.03 4 6 7 50.22 4.98 4 6 8 54.85 5.32 4 6 9 2.04 1.15 4 6 10 0.69 0.68 4 6 11 -0.18 0.42 4 6 12 0.73 0.72 4 6 13 0.38 0.77 4 6 14 4.71 1.60 4 6 15 6.46 2.00 4 6 16 6.70 2.30 4 6 17 0.96 0.85 4 7 -19 -0.40 0.87 4 7 -18 2.00 1.36 4 7 -17 0.69 0.98 4 7 -16 13.81 3.64 4 7 -15 11.72 3.07 4 7 -14 0.59 0.89 4 7 -13 6.86 2.40 4 7 -12 -0.69 0.75 4 7 -11 1.25 0.98 4 7 -10 5.34 2.40 4 7 -9 49.27 5.29 4 7 -8 49.22 5.18 4 7 -7 2.67 1.37 4 7 -6 1.84 1.00 4 7 -5 11.97 2.34 4 7 -4 1.14 1.04 4 7 -3 8.58 1.86 4 7 -3 13.72 3.09 4 7 -2 19.07 2.46 4 7 -2 27.71 4.37 4 7 -1 41.60 3.15 4 7 -1 58.95 6.32 4 7 0 44.53 3.02 4 7 0 70.61 6.73 4 7 1 20.87 1.71 4 7 1 30.31 4.25 4 7 2 24.06 1.60 4 7 2 41.81 4.98 4 7 3 0.48 0.59 4 7 4 20.83 3.49 4 7 5 16.78 3.13 4 7 6 31.21 4.22 4 7 7 32.04 4.18 4 7 8 11.42 2.55 4 7 9 2.25 1.16 4 7 10 19.59 3.44 4 7 11 0.63 0.72 4 7 12 0.08 0.26 4 7 13 5.05 1.82 4 7 14 13.53 2.82 4 7 15 6.49 2.04 4 7 16 11.70 2.88 4 8 -18 0.44 0.85 4 8 -17 4.52 2.29 4 8 -16 1.91 1.50 4 8 -15 10.69 3.11 4 8 -14 2.83 1.72 4 8 -13 1.15 1.18 4 8 -12 3.69 1.93 4 8 -11 15.74 3.60 4 8 -10 6.98 2.62 4 8 -9 0.44 0.51 4 8 -8 11.95 2.68 4 8 -7 13.79 2.75 4 8 -6 2.05 1.47 4 8 -5 2.94 1.21 4 8 -4 1.58 1.05 4 8 -3 13.42 2.43 4 8 -3 17.48 3.82 4 8 -2 2.24 1.03 4 8 -2 1.11 1.07 4 8 -1 24.49 2.59 4 8 -1 38.03 5.25 4 8 0 36.19 2.81 4 8 0 56.14 6.37 4 8 1 5.63 0.92 4 8 1 7.24 2.27 4 8 2 2.80 1.40 4 8 3 12.61 2.78 4 8 4 1.88 1.41 4 8 5 11.50 2.87 4 8 6 1.62 1.08 4 8 7 50.82 5.63 4 8 8 32.20 4.44 4 8 9 0.29 0.56 4 8 10 5.91 2.06 4 8 11 4.21 1.64 4 8 12 2.13 1.32 4 8 13 12.00 2.84 4 8 14 15.89 3.14 4 8 15 5.47 1.85 4 9 -17 17.49 3.98 4 9 -16 3.12 1.85 4 9 -15 1.65 1.60 4 9 -14 4.96 2.33 4 9 -13 3.49 1.70 4 9 -12 3.02 1.58 4 9 -11 15.71 3.45 4 9 -10 14.66 3.43 4 9 -9 31.32 4.72 4 9 -8 4.89 1.94 4 9 -7 5.84 1.98 4 9 -6 5.74 1.86 4 9 -5 8.85 2.26 4 9 -4 7.64 1.94 4 9 -4 21.72 4.29 4 9 -3 13.40 2.50 4 9 -3 21.99 4.28 4 9 -2 32.02 3.36 4 9 -2 52.26 6.56 4 9 -1 12.24 2.10 4 9 -1 14.94 3.64 4 9 0 12.88 3.41 4 9 0 7.54 1.48 4 9 1 3.71 1.83 4 9 2 15.98 3.49 4 9 3 12.39 3.00 4 9 4 21.16 3.94 4 9 5 13.37 3.05 4 9 6 34.03 4.99 4 9 7 11.33 2.79 4 9 8 6.37 2.11 4 9 9 2.26 1.14 4 9 10 10.43 2.73 4 9 11 10.71 2.76 4 9 12 12.80 3.04 4 9 13 10.91 2.89 4 9 14 5.60 2.15 4 10 -16 5.63 2.68 4 10 -15 3.21 1.86 4 10 -14 1.64 1.10 4 10 -13 16.27 3.98 4 10 -12 20.47 4.14 4 10 -11 4.30 1.80 4 10 -10 8.74 2.78 4 10 -9 2.74 1.34 4 10 -8 20.87 3.79 4 10 -7 6.90 2.05 4 10 -6 5.75 1.87 4 10 -5 35.80 4.70 4 10 -4 23.79 3.43 4 10 -4 43.22 6.32 4 10 -3 2.90 1.43 4 10 -3 1.19 0.90 4 10 -2 16.29 2.83 4 10 -2 12.12 3.51 4 10 -1 29.68 3.24 4 10 -1 54.91 7.06 4 10 0 18.17 3.99 4 10 1 5.76 2.24 4 10 2 97.42 8.86 4 10 3 10.73 2.89 4 10 4 10.60 2.80 4 10 5 9.76 2.96 4 10 6 1.80 1.34 4 10 7 17.75 3.58 4 10 8 3.21 1.56 4 10 9 33.01 4.86 4 10 10 17.84 3.63 4 10 11 0.02 0.57 4 10 12 3.57 1.91 4 10 13 9.88 2.85 4 11 -15 -0.15 0.57 4 11 -14 11.48 3.45 4 11 -13 10.50 3.32 4 11 -12 7.82 2.83 4 11 -11 6.27 2.35 4 11 -10 1.04 0.49 4 11 -9 3.52 1.95 4 11 -8 4.27 1.89 4 11 -7 15.73 3.45 4 11 -6 3.57 1.32 4 11 -5 17.67 3.46 4 11 -5 21.13 4.62 4 11 -4 35.80 6.23 4 11 -4 23.63 3.71 4 11 -3 3.41 1.48 4 11 -3 1.53 1.62 4 11 -2 23.84 4.92 4 11 -1 9.95 3.10 4 11 0 3.62 1.76 4 11 1 15.55 3.71 4 11 2 22.87 4.52 4 11 3 1.49 0.89 4 11 4 23.65 4.46 4 11 5 11.30 2.98 4 11 6 0.84 1.26 4 11 7 1.32 1.18 4 11 8 6.40 2.29 4 11 9 15.13 3.41 4 11 10 7.07 2.41 4 11 11 8.46 2.68 4 11 12 0.15 0.10 4 12 -13 13.40 3.72 4 12 -12 20.47 4.39 4 12 -11 13.34 3.87 4 12 -10 4.50 2.09 4 12 -9 1.16 0.99 4 12 -8 3.01 1.36 4 12 -7 7.19 2.49 4 12 -6 9.89 2.75 4 12 -6 15.78 4.25 4 12 -5 18.43 3.54 4 12 -5 22.18 5.03 4 12 -4 4.68 2.05 4 12 -3 1.21 0.89 4 12 -2 0.85 1.43 4 12 -1 2.48 1.67 4 12 0 4.72 2.67 4 12 1 33.53 5.62 4 12 2 22.26 4.51 4 12 3 6.56 2.32 4 12 4 1.99 1.36 4 12 5 1.69 1.16 4 12 6 1.59 1.49 4 12 7 2.43 1.58 4 12 8 21.25 4.22 4 12 9 27.69 4.71 4 12 10 12.56 3.20 4 13 -12 5.83 2.26 4 13 -11 -0.39 1.49 4 13 -10 1.64 1.51 4 13 -9 7.22 2.57 4 13 -8 4.28 2.03 4 13 -7 3.07 1.73 4 13 -7 4.43 2.32 4 13 -6 7.49 2.62 4 13 -6 8.92 3.24 4 13 -5 -0.31 0.87 4 13 -4 0.26 0.83 4 13 -3 2.45 1.81 4 13 -2 8.97 3.30 4 13 -1 5.97 2.61 4 13 0 15.20 3.96 4 13 1 0.91 1.51 4 13 2 2.30 1.63 4 13 3 8.96 3.01 4 13 4 0.62 0.37 4 13 5 1.86 1.56 4 13 6 8.99 2.80 4 13 7 2.39 1.47 4 13 8 0.71 0.76 4 13 9 9.26 2.85 4 14 -9 2.16 1.37 4 14 -8 -0.47 0.65 4 14 -7 3.36 2.24 4 14 -6 9.97 3.83 4 14 -5 4.85 2.90 4 14 -4 7.47 3.11 4 14 -3 5.81 2.79 4 14 -2 6.82 2.80 4 14 -1 2.29 1.34 4 14 0 4.73 2.27 4 14 1 18.81 4.60 4 14 2 6.98 2.81 4 14 3 6.99 2.77 4 14 4 7.05 2.74 4 14 5 0.12 0.52 4 14 6 -0.15 1.01 4 15 -5 4.23 2.86 4 15 -4 1.51 2.00 4 15 -3 0.42 0.91 4 15 -2 5.70 3.03 4 15 -1 3.90 2.10 4 15 0 0.07 0.95 4 15 1 1.08 1.08 4 15 2 1.21 1.44 -5 15 2 -0.95 1.31 -5 15 1 2.92 1.48 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31.51 4.13 -5 8 4 0.59 0.27 -5 8 3 9.40 2.11 -5 8 2 55.77 5.24 -5 8 1 56.09 5.28 -5 8 0 25.11 3.52 -5 8 -1 17.05 2.87 -5 8 -2 3.55 1.18 -5 8 -3 13.41 2.50 -5 8 -4 1.04 0.83 -5 8 -5 27.89 3.38 -5 8 -6 31.68 3.58 -5 8 -7 7.54 1.75 -5 8 -8 8.81 1.81 -5 8 -8 8.10 2.08 -5 8 -9 2.46 1.54 -5 8 -9 3.64 1.21 -5 8 -10 9.38 2.49 -5 8 -11 0.69 1.05 -5 8 -12 4.42 2.08 -5 8 -13 5.58 2.08 -5 8 -14 2.63 1.39 -5 8 -15 0.98 0.80 -5 7 18 2.67 1.17 -5 7 17 4.97 1.86 -5 7 16 6.67 2.13 -5 7 15 4.47 1.66 -5 7 14 2.62 1.28 -5 7 13 3.59 1.28 -5 7 12 3.60 1.28 -5 7 11 5.16 1.76 -5 7 10 4.99 1.78 -5 7 9 4.11 1.44 -5 7 8 1.50 0.84 -5 7 7 7.10 1.80 -5 7 6 6.62 1.81 -5 7 5 29.81 3.69 -5 7 4 0.23 0.17 -5 7 3 0.22 0.35 -5 7 2 2.78 1.12 -5 7 1 15.65 1.17 -5 7 1 18.18 2.83 -5 7 0 3.54 0.71 -5 7 0 3.78 1.27 -5 7 -1 0.33 0.34 -5 7 -2 -0.15 0.36 -5 7 -3 19.31 2.78 -5 7 -4 17.45 2.67 -5 7 -5 15.39 2.42 -5 7 -6 8.60 1.81 -5 7 -7 17.71 2.58 -5 7 -8 0.13 0.27 -5 7 -9 -0.44 0.60 -5 7 -9 -0.40 0.66 -5 7 -10 1.63 0.74 -5 7 -10 2.42 1.43 -5 7 -11 8.08 2.39 -5 7 -12 2.44 1.28 -5 7 -13 1.91 1.26 -5 7 -14 0.95 1.07 -5 7 -15 0.85 0.55 -5 6 17 8.88 2.24 -5 6 16 27.01 3.99 -5 6 15 0.20 0.31 -5 6 14 2.83 1.43 -5 6 13 0.10 0.41 -5 6 12 10.52 2.44 -5 6 11 26.86 3.78 -5 6 11 23.55 2.56 -5 6 10 60.03 5.54 -5 6 10 56.91 3.69 -5 6 9 59.18 5.52 -5 6 9 54.51 3.36 -5 6 8 48.67 4.86 -5 6 8 46.27 2.79 -5 6 7 1.03 0.93 -5 6 7 0.33 0.23 -5 6 6 18.56 2.93 -5 6 5 5.52 1.60 -5 6 4 55.13 4.93 -5 6 3 128.42 7.53 -5 6 2 103.98 6.79 -5 6 1 8.94 2.26 -5 6 0 0.40 0.17 -5 6 0 0.45 0.20 -5 6 -1 2.55 0.48 -5 6 -1 5.68 1.70 -5 6 -2 2.56 1.13 -5 6 -3 2.90 1.22 -5 6 -4 40.43 3.84 -5 6 -5 47.72 4.16 -5 6 -6 52.33 4.44 -5 6 -7 1.10 0.88 -5 6 -8 0.98 0.63 -5 6 -9 10.69 2.02 -5 6 -9 8.99 2.37 -5 6 -10 2.21 0.85 -5 6 -10 1.15 0.63 -5 6 -11 19.98 2.66 -5 6 -11 18.88 3.56 -5 6 -12 18.11 3.71 -5 6 -13 12.60 3.26 -5 6 -14 0.53 1.20 -5 6 -15 0.52 1.56 -5 6 -16 1.41 1.35 5 -5 -19 -0.58 0.95 5 -5 -18 2.56 1.62 -5 5 17 3.79 1.36 5 -5 -17 3.40 1.68 -5 5 16 8.76 2.14 -5 5 15 4.67 1.48 -5 5 14 2.57 1.33 -5 5 13 4.76 1.57 -5 5 12 11.50 2.35 -5 5 11 6.85 1.76 -5 5 10 4.78 1.28 -5 5 9 17.78 2.72 -5 5 8 2.58 1.09 -5 5 7 10.95 2.21 5 -5 -6 0.37 0.27 -5 5 6 1.69 1.20 -5 5 5 20.76 2.96 -5 5 4 36.74 3.91 -5 5 3 2.59 1.48 -5 5 2 34.33 3.76 -5 5 1 19.20 2.78 -5 5 0 43.97 4.12 -5 5 -1 3.11 0.55 -5 5 -1 5.73 1.58 -5 5 -2 10.25 1.16 -5 5 -2 11.25 2.09 -5 5 -3 19.40 2.62 -5 5 -4 15.97 2.35 -5 5 -5 11.52 1.99 -5 5 -6 1.99 0.90 -5 5 -7 0.84 0.56 -5 5 -8 13.73 2.22 -5 5 -9 3.10 1.11 -5 5 -9 3.75 1.76 -5 5 -10 1.37 0.65 -5 5 -10 0.94 0.80 -5 5 -11 17.45 2.43 -5 5 -11 12.86 2.97 -5 5 -12 0.53 0.33 -5 5 -12 1.66 1.50 -5 5 -13 2.38 1.44 -5 5 -14 0.82 1.07 -5 5 -15 0.83 1.10 -5 5 -16 -0.15 0.23 5 -4 -20 9.54 2.90 5 -4 -19 5.40 1.90 5 -4 -18 9.59 2.77 5 -4 -17 6.29 2.19 5 -4 -16 7.81 2.34 -5 4 16 7.04 1.84 5 -4 -15 12.82 3.10 -5 4 15 12.51 2.42 -5 4 14 47.41 4.63 5 -4 -14 51.74 5.77 -5 4 13 13.97 2.52 5 -4 -13 20.58 3.77 -5 4 12 19.85 2.97 5 -4 -12 25.81 3.92 -5 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1.74 5 6 -9 29.13 3.90 5 6 -8 34.22 4.06 5 6 -7 15.78 2.72 5 6 -6 2.01 0.90 5 6 -5 15.50 2.47 5 6 -4 3.48 1.20 5 6 -3 19.76 2.41 5 6 -3 16.16 3.36 5 6 -2 11.91 1.77 5 6 -2 9.14 2.54 5 6 -1 26.59 2.52 5 6 -1 32.31 4.67 5 6 0 45.48 3.07 5 6 0 58.49 6.05 5 6 1 12.54 2.76 5 6 1 9.59 1.28 5 6 2 7.70 2.20 5 6 3 0.79 0.74 5 6 4 0.11 0.29 5 6 5 25.27 3.78 5 6 6 18.65 3.19 5 6 7 19.40 3.26 5 6 8 9.71 2.35 5 6 9 3.70 1.44 5 6 10 1.59 1.08 5 6 11 6.02 1.94 5 6 12 0.17 0.45 5 6 13 16.13 3.10 5 6 14 10.28 2.47 5 6 15 7.36 2.27 5 7 -18 2.37 1.11 5 7 -17 3.42 1.85 5 7 -16 2.69 1.42 5 7 -15 8.06 2.46 5 7 -14 8.67 2.64 5 7 -13 9.97 2.66 5 7 -12 9.56 2.42 5 7 -11 8.54 2.19 5 7 -10 16.70 3.15 5 7 -9 5.75 1.97 5 7 -8 33.83 4.16 5 7 -7 35.13 4.08 5 7 -6 15.40 2.55 5 7 -5 13.85 2.37 5 7 -4 17.64 2.43 5 7 -4 20.82 3.96 5 7 -3 5.16 1.34 5 7 -3 5.91 2.03 5 7 -2 50.49 3.69 5 7 -2 67.04 7.04 5 7 -1 39.92 3.15 5 7 -1 55.83 6.26 5 7 0 15.86 1.79 5 7 0 23.76 4.03 5 7 1 3.84 0.79 5 7 1 4.79 1.81 5 7 2 45.69 5.49 5 7 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8 4.58 1.73 9 5 9 6.43 2.14 9 6 -14 -1.26 1.46 9 6 -13 -0.57 0.81 9 6 -12 0.34 0.74 9 6 -11 1.71 1.46 9 6 -10 1.08 0.93 9 6 -10 1.52 1.64 9 6 -9 9.07 2.57 9 6 -9 16.16 4.17 9 6 -8 16.57 3.30 9 6 -8 22.70 4.81 9 6 -7 12.09 2.73 9 6 -7 16.53 4.07 9 6 -6 1.28 0.84 9 6 -6 2.13 1.87 9 6 -5 1.55 1.89 9 6 -5 1.67 1.57 9 6 -4 0.59 1.12 9 6 -3 2.22 1.42 9 6 -2 12.94 3.31 9 6 -1 44.73 5.95 9 6 0 13.21 3.23 9 6 1 10.93 2.90 9 6 2 0.92 1.05 9 6 3 2.28 1.39 9 6 4 3.04 1.54 9 6 5 11.58 2.91 9 6 6 14.95 3.24 9 6 7 20.53 3.91 9 6 8 0.79 0.84 9 7 -13 0.35 0.07 9 7 -12 0.63 0.42 9 7 -11 -0.27 0.38 9 7 -10 8.47 2.52 9 7 -10 13.51 4.05 9 7 -9 0.31 0.42 9 7 -9 1.17 1.26 9 7 -8 1.01 0.81 9 7 -8 1.60 1.47 9 7 -7 -0.47 1.03 9 7 -7 0.63 0.61 9 7 -6 2.76 1.59 9 7 -5 0.54 0.87 9 7 -4 7.54 2.75 9 7 -3 26.82 5.01 9 7 -2 2.53 1.81 9 7 -1 0.02 0.35 9 7 0 0.35 0.72 9 7 1 3.19 1.85 9 7 2 9.68 2.84 9 7 3 5.79 2.34 9 7 4 6.26 2.28 9 7 5 1.71 1.36 9 7 6 0.77 0.94 9 7 7 2.89 1.51 9 8 -11 0.87 0.66 9 8 -11 1.70 1.75 9 8 -10 7.72 2.33 9 8 -10 13.60 4.06 9 8 -9 22.42 4.10 9 8 -9 29.46 6.05 9 8 -8 -0.10 0.50 9 8 -7 0.19 0.59 9 8 -6 10.98 3.67 9 8 -5 14.67 3.86 9 8 -4 10.26 3.33 9 8 -3 4.30 2.09 9 8 -2 18.31 4.26 9 8 -1 10.67 3.44 9 8 0 0.61 1.02 9 8 1 0.00 0.72 9 8 2 5.19 2.06 9 8 3 17.59 3.97 9 8 4 2.00 1.19 9 8 5 12.61 3.32 9 9 -9 0.93 1.07 9 9 -8 6.09 2.81 9 9 -7 -0.39 0.99 9 9 -6 0.99 1.32 9 9 -5 3.12 1.82 9 9 -4 3.40 1.81 9 9 -3 1.09 1.14 9 9 -2 1.75 1.52 9 9 -1 1.29 1.30 9 9 0 -0.29 0.21 9 9 1 0.39 0.82 9 9 2 0.31 0.46 9 9 3 3.27 1.92 9 10 -6 11.01 3.71 9 10 -5 10.71 3.77 9 10 -4 5.37 2.53 9 10 -3 0.56 1.24 9 10 -2 3.65 2.30 9 10 -1 2.02 1.76 9 10 0 5.19 2.26 -10 9 4 0.06 0.66 -10 9 3 9.01 2.69 -10 9 2 4.23 1.74 -10 9 1 0.78 0.96 -10 8 8 0.76 0.28 -10 8 7 0.14 1.02 -10 8 6 5.36 1.98 -10 8 5 0.04 0.43 -10 8 4 1.25 1.08 -10 8 3 5.18 1.91 -10 8 2 0.70 0.87 -10 8 1 4.97 1.76 -10 8 0 -0.27 0.10 -10 8 -1 0.28 0.89 -10 8 -2 0.70 0.88 -10 7 10 21.85 4.14 -10 7 9 1.55 0.82 -10 7 8 1.98 1.20 -10 7 7 -0.30 0.92 -10 7 6 1.47 1.19 -10 7 5 3.50 1.32 -10 7 4 5.02 1.99 -10 7 3 11.03 2.72 -10 7 2 2.96 1.48 -10 7 1 0.45 0.47 -10 7 0 0.90 1.34 -10 7 -1 1.51 1.42 -10 7 -2 3.73 1.65 -10 7 -3 6.85 2.42 -10 7 -4 9.51 2.64 -10 6 11 0.28 0.90 -10 6 10 2.19 0.71 -10 6 9 0.00 0.40 -10 6 8 0.78 1.15 -10 6 7 2.23 1.38 -10 6 6 4.99 1.97 -10 6 5 1.87 1.24 -10 6 4 7.14 2.29 -10 6 3 6.21 2.03 -10 6 2 -0.17 0.67 -10 6 1 -0.48 0.38 -10 6 0 0.14 0.57 -10 6 -1 3.83 1.54 -10 6 -2 4.36 2.02 -10 6 -3 2.45 1.37 -10 6 -4 2.24 1.21 -10 6 -5 0.52 0.72 -10 5 12 9.08 2.55 -10 5 11 8.14 2.43 -10 5 10 6.23 2.09 -10 5 9 2.63 1.30 -10 5 8 9.13 2.46 -10 5 7 1.37 0.83 -10 5 6 4.12 1.69 -10 5 5 11.55 2.77 -10 5 4 17.68 3.53 -10 5 3 14.99 3.18 -10 5 2 2.89 1.20 -10 5 1 15.54 3.18 -10 5 0 14.05 3.01 -10 5 -1 0.70 0.68 -10 5 -2 7.02 2.31 -10 5 -3 12.95 3.07 -10 5 -4 1.70 1.25 -10 5 -5 0.44 0.80 -10 5 -6 2.28 1.23 -10 4 13 2.34 1.23 -10 4 12 0.70 0.85 -10 4 11 -0.54 0.74 -10 4 10 6.49 2.04 -10 4 9 1.05 0.87 -10 4 8 9.39 2.72 -10 4 7 3.23 1.63 -10 4 6 1.27 0.99 -10 4 5 6.02 1.94 -10 4 4 -0.41 0.58 -10 4 3 -0.38 0.55 -10 4 2 1.84 0.22 -10 4 1 0.85 0.83 -10 4 0 1.71 1.03 -10 4 -1 16.20 3.44 -10 4 -2 0.16 0.69 -10 4 -3 1.34 0.96 -10 4 -4 3.92 1.79 -10 4 -5 1.89 1.14 -10 4 -6 0.55 0.72 -10 4 -7 1.14 0.68 -10 3 13 4.28 1.74 -10 3 12 2.32 1.24 -10 3 11 3.35 1.59 -10 3 10 6.67 2.06 -10 3 9 24.14 4.01 -10 3 8 24.71 4.02 -10 3 7 -0.19 0.20 -10 3 6 8.91 2.35 -10 3 5 11.73 2.69 -10 3 4 3.39 1.81 -10 3 3 1.75 1.03 -10 3 2 41.45 5.27 -10 3 1 29.06 4.31 -10 3 0 2.40 1.30 -10 3 -1 2.35 1.34 -10 3 -2 17.71 3.64 -10 3 -3 4.15 2.04 -10 3 -4 2.08 1.21 -10 3 -5 15.08 3.24 -10 3 -6 13.84 2.99 -10 3 -7 5.23 1.96 -10 3 -8 1.17 0.92 -10 2 13 0.88 0.52 -10 2 12 -0.12 0.09 -10 2 11 0.95 0.50 -10 2 10 1.27 0.82 -10 2 9 0.13 0.26 -10 2 8 5.18 1.94 -10 2 7 6.73 2.02 -10 2 6 1.16 1.22 -10 2 5 0.62 0.75 -10 2 4 1.90 1.14 -10 2 3 13.40 3.06 -10 2 2 1.83 1.14 -10 2 1 7.14 2.17 -10 2 0 2.33 0.95 -10 2 -1 0.06 0.28 -10 2 -2 0.21 0.71 -10 2 -3 -0.20 0.47 -10 2 -4 1.33 0.84 -10 2 -5 1.47 1.02 -10 2 -6 0.14 0.44 -10 2 -7 3.17 1.43 -10 2 -8 1.27 1.15 -10 1 13 -0.08 0.58 -10 1 12 0.79 0.62 -10 1 11 5.78 2.02 -10 1 10 38.42 4.94 -10 1 9 35.79 4.70 -10 1 8 2.73 1.36 -10 1 7 1.27 0.93 -10 1 6 2.83 1.18 -10 1 5 3.80 1.60 -10 1 4 11.54 2.72 -10 1 3 33.84 4.72 -10 1 2 30.99 4.42 -10 1 1 8.67 2.45 -10 1 0 -0.03 0.03 -10 1 -1 0.18 0.77 -10 1 -2 2.32 1.04 -10 1 -3 6.12 1.96 -10 1 -4 19.77 3.76 -10 1 -5 32.93 4.80 -10 1 -6 4.00 1.65 -10 1 -7 0.87 0.86 -10 1 -8 -0.61 0.93 -10 0 12 6.02 1.90 -10 0 11 6.63 2.03 -10 0 10 1.18 1.06 -10 0 9 1.30 1.16 -10 0 8 0.13 0.59 -10 0 7 -0.01 0.29 -10 0 6 0.03 0.46 -10 0 5 4.25 1.71 -10 0 4 5.84 1.98 -10 0 3 0.44 0.72 -10 0 2 3.33 1.52 -10 0 1 1.14 1.12 -10 0 0 0.21 0.07 -10 0 -1 0.44 0.39 -10 0 -2 0.51 0.72 -10 0 -3 -0.30 0.75 -10 0 -4 0.12 0.43 -10 0 -5 3.28 1.52 -10 0 -6 2.54 1.03 -10 0 -7 2.70 1.54 -10 0 -8 0.44 0.66 10 1 -14 12.89 3.66 -10 -1 11 16.55 2.96 -10 -1 10 16.53 3.14 -10 -1 9 2.16 1.32 -10 -1 8 0.19 0.45 -10 -1 7 33.98 4.57 -10 -1 6 8.25 2.19 -10 -1 5 2.36 1.12 -10 -1 4 18.13 3.35 -10 -1 3 40.48 5.01 -10 -1 2 7.76 2.13 -10 -1 1 2.08 1.08 -10 -1 0 16.55 3.25 -10 -1 -1 21.08 3.78 -10 -1 -2 -0.22 0.43 -10 -1 -3 9.98 2.72 -10 -1 -4 28.28 4.45 -10 -1 -5 7.95 2.31 -10 -1 -6 0.47 0.37 -10 -1 -7 1.06 0.60 10 2 -14 -0.32 0.58 10 2 -13 2.08 1.60 10 2 -12 0.33 1.12 -10 -2 10 2.51 1.20 -10 -2 9 1.51 0.67 -10 -2 8 1.06 0.71 -10 -2 7 0.57 0.81 -10 -2 6 3.93 1.39 -10 -2 5 5.18 1.65 -10 -2 4 1.62 1.05 -10 -2 3 0.18 0.66 -10 -2 2 -0.57 0.89 -10 -2 1 0.63 0.44 -10 -2 0 1.04 0.82 -10 -2 -1 -0.05 0.34 -10 -2 -2 -0.18 0.64 -10 -2 -3 1.24 0.73 -10 -2 -4 1.12 0.87 -10 -2 -5 4.44 1.94 10 3 -13 5.48 2.25 10 3 -12 1.86 1.34 10 3 -11 3.24 1.82 -10 -3 10 1.24 0.77 10 3 -10 2.17 1.04 -10 -3 9 6.70 1.95 -10 -3 8 21.28 3.54 -10 -3 7 28.76 4.02 -10 -3 6 2.97 1.67 -10 -3 5 10.96 2.65 -10 -3 4 16.54 3.09 -10 -3 3 0.40 0.52 -10 -3 2 11.11 2.66 -10 -3 1 25.89 4.14 -10 -3 0 42.23 5.32 -10 -3 -1 4.37 1.72 -10 -3 -2 3.25 1.60 -10 -3 -3 6.79 2.25 10 4 -13 0.58 0.81 10 4 -12 1.88 1.06 10 4 -11 0.90 1.07 10 4 -10 3.83 1.85 -10 -4 9 1.94 1.01 10 4 -9 1.18 0.95 -10 -4 8 1.40 0.82 -10 -4 7 4.13 1.61 -10 -4 6 -0.51 0.54 -10 -4 5 5.73 1.81 -10 -4 4 0.47 0.95 -10 -4 3 2.05 1.19 -10 -4 2 1.27 0.89 -10 -4 1 0.55 0.66 -10 -4 0 0.35 0.36 -10 -4 -1 6.06 2.07 10 4 4 1.58 1.09 10 4 5 0.61 0.66 10 4 6 0.69 0.68 10 5 -12 4.62 2.11 10 5 -11 10.10 3.04 10 5 -10 6.05 2.40 10 5 -9 21.83 4.04 -10 -5 8 29.85 4.17 10 5 -8 25.86 4.43 -10 -5 7 1.19 0.86 -10 -5 6 1.57 1.04 -10 -5 5 6.58 1.90 -10 -5 4 2.09 1.34 10 5 -4 2.16 1.34 10 5 -3 9.18 2.78 10 5 -2 13.70 3.14 10 5 -1 15.26 3.38 10 5 0 18.09 3.72 10 5 1 0.54 0.48 10 5 2 1.52 1.25 10 5 3 1.42 1.14 10 5 4 4.54 1.76 10 5 5 20.00 3.72 10 5 6 26.32 4.28 10 6 -11 0.69 0.78 10 6 -10 0.25 0.64 10 6 -9 0.22 0.72 10 6 -8 1.21 1.19 10 6 -8 0.03 0.46 10 6 -7 1.06 1.19 10 6 -7 0.96 0.50 10 6 -6 -0.05 0.77 10 6 -5 -0.88 1.42 10 6 -4 -0.16 0.59 10 6 -3 0.85 1.18 10 6 -2 0.13 0.44 10 6 -1 4.03 1.62 10 6 0 0.97 1.20 10 6 1 1.04 1.14 10 6 2 1.90 1.26 10 6 3 1.75 0.86 10 6 4 2.20 1.21 10 7 -9 4.18 1.85 10 7 -9 3.13 1.86 10 7 -8 5.75 2.73 10 7 -7 21.68 5.03 10 7 -6 26.87 5.40 10 7 -5 3.67 2.04 10 7 -4 5.80 2.29 10 7 -3 6.70 2.58 10 7 -2 12.89 3.47 10 7 -1 2.89 1.50 10 7 0 3.11 1.76 10 7 1 25.83 4.78 10 7 2 5.28 2.24 10 7 3 -0.15 0.67 10 8 -6 1.54 1.32 10 8 -5 0.37 0.39 10 8 -4 -1.46 1.27 10 8 -3 2.04 1.86 10 8 -2 -0.28 0.71 10 8 -1 1.01 0.88 10 8 0 6.52 2.39 -11 6 6 3.73 1.84 -11 6 5 12.22 2.99 -11 6 4 3.11 1.45 -11 6 3 1.96 1.40 -11 6 2 0.99 0.94 -11 6 1 8.32 2.68 -11 5 8 -0.75 1.14 -11 5 7 1.10 0.90 -11 5 6 -0.49 0.86 -11 5 5 1.27 0.91 -11 5 4 0.62 0.70 -11 5 3 -0.41 0.08 -11 5 2 -0.22 0.52 -11 5 1 7.54 2.35 -11 5 0 1.34 0.98 -11 5 -1 0.99 0.75 -11 5 -2 6.73 2.67 -11 4 9 12.82 3.07 -11 4 8 3.68 1.86 -11 4 7 7.34 2.36 -11 4 6 2.03 1.27 -11 4 5 4.65 1.61 -11 4 4 0.59 0.32 -11 4 3 16.40 3.55 -11 4 2 11.26 2.96 -11 4 1 7.79 2.48 -11 4 0 1.74 1.06 -11 4 -1 2.14 1.11 -11 4 -2 4.01 1.62 -11 4 -3 0.43 0.39 -11 3 10 1.03 0.97 -11 3 9 -0.55 0.98 -11 3 8 9.26 2.66 -11 3 7 0.76 0.57 -11 3 6 1.31 0.95 -11 3 5 1.23 1.04 -11 3 4 0.86 0.85 -11 3 3 0.33 0.20 -11 3 2 3.16 1.31 -11 3 1 0.16 0.16 -11 3 0 4.32 1.76 -11 3 -1 2.86 1.48 -11 3 -2 2.80 1.51 -11 3 -3 0.69 1.03 -11 2 10 12.70 3.07 -11 2 9 1.38 0.57 -11 2 8 3.29 1.34 -11 2 7 5.39 1.99 -11 2 6 1.74 1.18 -11 2 5 -0.04 0.15 -11 2 4 16.13 3.32 -11 2 3 28.72 4.67 -11 2 2 12.56 3.03 -11 2 1 0.10 0.64 -11 2 0 1.26 1.28 -11 2 -1 0.37 0.23 -11 2 -2 1.90 1.00 -11 2 -3 5.75 2.24 -11 2 -4 20.43 3.91 -11 1 11 0.47 0.58 -11 1 10 0.17 0.55 -11 1 9 3.17 1.24 -11 1 8 3.42 1.70 -11 1 7 0.62 0.84 -11 1 6 0.37 0.68 -11 1 5 0.52 0.22 -11 1 4 1.61 0.94 -11 1 3 0.51 0.93 -11 1 2 0.48 0.74 -11 1 1 3.59 1.59 -11 1 0 0.01 0.61 -11 1 -1 -0.28 0.42 -11 1 -2 2.27 1.30 -11 1 -3 3.34 1.69 -11 1 -4 2.89 1.76 -11 0 11 7.62 2.26 -11 0 10 2.42 1.17 -11 0 9 1.93 1.39 -11 0 8 12.77 3.04 -11 0 7 20.71 3.67 -11 0 6 3.56 1.43 -11 0 5 1.24 1.05 -11 0 4 13.91 3.05 -11 0 3 12.69 3.03 -11 0 2 0.07 0.68 -11 0 1 4.32 1.73 -11 0 0 4.14 1.77 -11 0 -1 8.23 2.38 -11 0 -2 9.57 2.70 -11 0 -3 9.76 2.78 -11 0 -4 7.90 2.56 -11 -1 11 0.87 0.78 -11 -1 10 -0.41 0.42 -11 -1 9 -0.68 0.49 -11 -1 8 0.40 0.17 -11 -1 7 -0.55 1.04 -11 -1 6 8.67 2.43 -11 -1 5 0.76 0.74 -11 -1 4 3.18 1.48 -11 -1 3 0.42 0.98 -11 -1 2 1.35 1.37 -11 -1 1 0.18 0.35 -11 -1 0 -0.03 0.45 -11 -1 -1 6.02 2.38 -11 -1 -2 5.19 1.91 -11 -1 -3 0.87 1.22 -11 -1 -4 2.02 1.42 -11 -2 10 3.06 1.23 -11 -2 9 18.51 3.49 -11 -2 8 18.39 3.41 -11 -2 7 6.77 2.16 -11 -2 6 -0.85 1.15 -11 -2 5 1.87 1.10 -11 -2 4 1.86 0.93 -11 -2 3 0.99 0.96 -11 -2 2 36.78 5.17 -11 -2 1 18.58 3.73 -11 -2 0 3.69 1.81 -11 -2 -1 13.71 3.26 -11 -2 -2 -0.75 0.80 -11 -2 -3 3.05 1.64 -11 -2 -4 0.20 0.44 -11 -3 9 0.09 0.40 -11 -3 8 0.45 0.56 -11 -3 7 5.59 1.86 -11 -3 6 0.36 0.52 -11 -3 5 1.62 0.99 -11 -3 4 0.19 0.38 -11 -3 3 0.82 1.10 -11 -3 2 0.51 0.45 -11 -3 1 -0.06 0.54 -11 -3 0 0.72 1.15 -11 -3 -1 2.54 1.50 -11 -3 -2 0.40 0.71 -11 -3 -3 7.29 2.59 -11 -4 8 6.30 2.16 -11 -4 7 -0.03 0.17 -11 -4 6 0.58 0.56 -11 -4 5 6.45 2.07 -11 -4 4 4.54 1.48 -11 -4 3 11.09 2.71 -11 -4 2 18.02 3.60 -11 -4 1 4.20 1.66 -11 -4 0 1.41 0.45 -11 -5 7 1.01 0.91 -11 -5 6 0.97 0.70 -11 -5 5 0.18 0.64 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 73744 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Br1 Br 0.05419(11) 0.16640(8) 0.93281(6) 0.0352(3) Uani 1 1 d . Br2 Br 0.69516(10) 0.68256(9) 0.93488(6) 0.0376(3) Uani 1 1 d . S3 S 0.4719(2) 0.70545(19) 0.78554(14) 0.0292(6) Uani 1 1 d . S4 S 0.2207(2) 0.20105(18) 0.79439(14) 0.0287(5) Uani 1 1 d . O5 O 0.4705(6) 0.0408(5) 0.6686(4) 0.0281(15) Uani 1 1 d . O6 O 0.1309(6) 0.5431(5) 0.6650(4) 0.0322(16) Uani 1 1 d . O7 O 0.4864(7) 0.3545(5) 0.6095(4) 0.0321(15) Uani 1 1 d . O8 O 0.0914(7) 0.8490(5) 0.5978(4) 0.0349(16) Uani 1 1 d . O9 O 0.4386(6) 0.2241(5) 0.6831(4) 0.0274(14) Uani 1 1 d . N10 N 0.2788(8) 0.6212(6) 0.5814(4) 0.0243(16) Uani 1 1 d . N11 N 0.2827(7) 0.1246(6) 0.5849(4) 0.0227(16) Uani 1 1 d . O12 O 0.0483(8) 0.4084(6) 0.5908(4) 0.0437(19) Uani 1 1 d . O13 O 0.1839(6) 0.7254(5) 0.6759(4) 0.0275(14) Uani 1 1 d . O14 O -0.2798(9) 0.1488(6) 0.5894(5) 0.047(2) Uani 1 1 d . O15 O -0.1853(10) -0.3508(6) 0.5874(5) 0.053(2) Uani 1 1 d . C16 C 0.1252(10) 0.4831(7) 0.6029(6) 0.031(2) Uani 1 1 d . O17 O 0.5015(8) -0.0915(5) 0.5913(5) 0.0431(19) Uani 1 1 d . C18 C 0.1460(9) 0.7676(7) 0.6074(6) 0.028(2) Uani 1 1 d . C19 C 0.2396(10) 0.0121(7) 0.7713(5) 0.029(2) Uani 1 1 d . H19 H 0.2625 -0.0516 0.7504 0.035 Uiso 1 1 calc R C20 C 0.2336(10) 0.5174(7) 0.5524(6) 0.030(2) Uani 1 1 d . H20A H 0.3161 0.4716 0.5584 0.036 Uiso 1 1 calc R H20B H 0.1896 0.5181 0.4966 0.036 Uiso 1 1 calc R C21 C 0.3051(10) 0.0215(7) 0.5531(6) 0.028(2) Uani 1 1 d . H21A H 0.3209 0.0253 0.4981 0.034 Uiso 1 1 calc R H21B H 0.2215 -0.0242 0.5554 0.034 Uiso 1 1 calc R C22 C 0.1387(12) -0.3619(8) 0.8794(7) 0.041(3) Uani 1 1 d . H22A H 0.1122 -0.3699 0.8220 0.050 Uiso 1 1 calc R H22B H 0.2438 -0.3675 0.8924 0.050 Uiso 1 1 calc R C23 C 0.0985(11) -0.2556(8) 0.9033(6) 0.036(2) Uani 1 1 d . H23A H -0.0070 -0.2510 0.8925 0.043 Uiso 1 1 calc R H23B H 0.1291 -0.2463 0.9604 0.043 Uiso 1 1 calc R C24 C 0.3607(10) 0.2065(7) 0.5494(6) 0.028(2) Uani 1 1 d . H24A H 0.2931 0.2476 0.5139 0.034 Uiso 1 1 calc R H24B H 0.4305 0.1768 0.5194 0.034 Uiso 1 1 calc R C25 C 0.1628(9) 0.0193(7) 0.8349(6) 0.027(2) Uani 1 1 d . C26 C 0.1473(9) 0.1180(8) 0.8531(5) 0.027(2) Uani 1 1 d . C27 C 0.2782(9) 0.1020(7) 0.7422(5) 0.025(2) Uani 1 1 d . C28 C 0.4304(10) 0.6453(8) 0.5756(6) 0.034(2) Uani 1 1 d . H28A H 0.4433 0.6415 0.5207 0.051 Uiso 1 1 calc GR H28B H 0.4921 0.5961 0.6058 0.051 Uiso 1 1 calc GR H28C H 0.4559 0.7143 0.5966 0.051 Uiso 1 1 calc GR C29 C 0.1842(10) 0.7012(7) 0.5424(6) 0.029(2) Uani 1 1 d . H29A H 0.0971 0.6696 0.5111 0.035 Uiso 1 1 calc R H29B H 0.2350 0.7419 0.5073 0.035 Uiso 1 1 calc R C30 C 0.1266(10) 0.1467(8) 0.5775(6) 0.034(2) Uani 1 1 d . H30A H 0.0825 0.1421 0.5223 0.052 Uiso 1 1 calc GR H30B H 0.1152 0.2155 0.5980 0.052 Uiso 1 1 calc GR H30C H 0.0800 0.0968 0.6072 0.052 Uiso 1 1 calc GR C31 C -0.2194(10) 0.1497(8) 0.6577(6) 0.035(2) Uani 1 1 d . C32 C 0.6285(16) -0.0340(10) 0.8924(9) 0.069(4) Uani 1 1 d . H32A H 0.5751 -0.0902 0.9119 0.104 Uiso 1 1 calc GR H32B H 0.7313 -0.0445 0.9072 0.104 Uiso 1 1 calc GR H32C H 0.6040 -0.0320 0.8353 0.104 Uiso 1 1 calc GR C33 C 0.5582(9) 0.6278(8) 0.8550(6) 0.030(2) Uani 1 1 d . C34 C 0.4355(9) 0.2708(7) 0.6161(6) 0.027(2) Uani 1 1 d . C35 C 0.5863(13) 0.2545(9) 0.9206(7) 0.050(3) Uani 1 1 d . H35A H 0.6517 0.2667 0.9707 0.060 Uiso 1 1 calc R H35B H 0.4881 0.2464 0.9326 0.060 Uiso 1 1 calc R C36 C 0.1631(11) -0.1688(7) 0.8620(6) 0.034(2) Uani 1 1 d . H36A H 0.2678 -0.1660 0.8798 0.040 Uiso 1 1 calc R H36B H 0.1461 -0.1838 0.8051 0.040 Uiso 1 1 calc R C37 C 0.3687(9) 0.6055(7) 0.7400(6) 0.028(2) Uani 1 1 d . C38 C -0.1905(10) -0.3461(8) 0.6569(6) 0.035(2) Uani 1 1 d . C39 C 0.4372(10) -0.0163(8) 0.6053(6) 0.032(2) Uani 1 1 d . C40 C 0.5111(11) 0.5298(8) 0.8476(6) 0.035(2) Uani 1 1 d . C41 C 0.1045(12) -0.0669(8) 0.8763(7) 0.041(3) Uani 1 1 d . H41A H -0.0006 -0.0707 0.8602 0.050 Uiso 1 1 calc R H41B H 0.1240 -0.0515 0.9332 0.050 Uiso 1 1 calc R C42 C 0.0703(12) -0.4479(9) 0.9170(7) 0.048(3) Uani 1 1 d . H42A H 0.1084 -0.4467 0.9737 0.057 Uiso 1 1 calc R H42B H -0.0339 -0.4371 0.9109 0.057 Uiso 1 1 calc R C43 C 0.0948(14) -0.5503(9) 0.8835(8) 0.051(3) Uani 1 1 d . H43A H 0.0531 -0.5533 0.8279 0.077 Uiso 1 1 calc GR H43B H 0.0496 -0.6032 0.9113 0.077 Uiso 1 1 calc GR H43C H 0.1977 -0.5616 0.8893 0.077 Uiso 1 1 calc GR C44 C 0.4011(10) 0.5184(8) 0.7793(6) 0.031(2) Uani 1 1 d . H44 H 0.3551 0.4547 0.7633 0.038 Uiso 1 1 calc R C45 C 0.5928(12) 0.3476(9) 0.8696(6) 0.043(3) Uani 1 1 d . H45A H 0.6920 0.3577 0.8597 0.051 Uiso 1 1 calc R H45B H 0.5309 0.3341 0.8185 0.051 Uiso 1 1 calc R C46 C 0.5463(15) 0.4446(9) 0.9051(7) 0.053(3) Uani 1 1 d . H46A H 0.6236 0.4690 0.9472 0.064 Uiso 1 1 calc R H46B H 0.4610 0.4288 0.9294 0.064 Uiso 1 1 calc R C47 C -0.2104(13) -0.4414(10) 0.7025(8) 0.056(3) Uani 1 1 d . H47A H -0.1231 -0.4529 0.7398 0.084 Uiso 1 1 calc GR H47B H -0.2303 -0.5000 0.6663 0.084 Uiso 1 1 calc GR H47C H -0.2908 -0.4329 0.7309 0.084 Uiso 1 1 calc GR B48 B 0.2429(10) 0.6252(8) 0.6708(6) 0.024(2) Uani 1 1 d . C49 C 0.5898(16) 0.0665(9) 0.9279(8) 0.058(3) Uani 1 1 d . H49A H 0.4859 0.0651 0.9297 0.069 Uiso 1 1 calc R H49B H 0.6408 0.0728 0.9824 0.069 Uiso 1 1 calc R C52 C -0.1779(12) 0.0553(10) 0.6991(8) 0.056(3) Uani 1 1 d . H52A H -0.1997 -0.0032 0.6630 0.084 Uiso 1 1 calc GR H52B H -0.2312 0.0477 0.7427 0.084 Uiso 1 1 calc GR H52C H -0.0752 0.0585 0.7194 0.084 Uiso 1 1 calc GR B53 B 0.3686(10) 0.1233(8) 0.6754(6) 0.025(2) Uani 1 1 d . C54 C 0.6254(12) 0.1581(9) 0.8842(7) 0.048(3) Uani 1 1 d . H54A H 0.7293 0.1601 0.8824 0.058 Uiso 1 1 calc R H54B H 0.5741 0.1525 0.8298 0.058 Uiso 1 1 calc R C1 C -0.1863(12) 0.2491(10) 0.7005(8) 0.054(3) Uani 1 1 d . H1A H -0.2354 0.3037 0.6697 0.081 Uiso 1 1 calc GR H1B H -0.0828 0.2629 0.7085 0.081 Uiso 1 1 calc GR H1C H -0.2187 0.2460 0.7513 0.081 Uiso 1 1 calc GR C2 C -0.1765(13) -0.2480(10) 0.6986(8) 0.055(3) Uani 1 1 d . H2A H -0.2694 -0.2151 0.6914 0.082 Uiso 1 1 calc GR H2B H -0.1068 -0.2042 0.6780 0.082 Uiso 1 1 calc GR H2C H -0.1440 -0.2587 0.7544 0.082 Uiso 1 1 calc GR 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 Br1 0.0336(5) 0.0361(6) 0.0392(6) -0.0117(4) 0.0181(4) -0.0038(4) Br2 0.0262(5) 0.0435(7) 0.0389(6) -0.0080(5) -0.0062(4) -0.0024(4) S3 0.0228(11) 0.0284(13) 0.0347(13) -0.0066(10) 0.0007(9) -0.0017(10) S4 0.0267(12) 0.0254(12) 0.0358(13) -0.0062(10) 0.0111(10) -0.0007(10) O5 0.024(3) 0.027(4) 0.036(4) -0.001(3) 0.011(3) 0.006(3) O6 0.019(3) 0.039(4) 0.038(4) -0.006(3) 0.004(3) -0.005(3) O7 0.034(4) 0.023(4) 0.040(4) 0.001(3) 0.011(3) -0.004(3) O8 0.029(4) 0.023(4) 0.050(4) -0.002(3) -0.002(3) 0.002(3) O9 0.023(3) 0.029(4) 0.031(4) -0.006(3) 0.005(3) -0.002(3) N10 0.025(4) 0.023(4) 0.024(4) -0.002(3) 0.002(3) -0.003(3) N11 0.018(4) 0.022(4) 0.028(4) -0.001(3) 0.004(3) 0.002(3) O12 0.042(4) 0.034(4) 0.050(5) -0.001(4) -0.004(3) -0.017(4) O13 0.024(3) 0.030(4) 0.028(4) -0.002(3) 0.002(3) 0.002(3) O14 0.054(5) 0.048(5) 0.041(5) -0.001(4) 0.012(4) -0.003(4) O15 0.076(6) 0.046(5) 0.035(5) -0.001(4) -0.001(4) 0.011(4) C16 0.034(5) 0.018(5) 0.037(6) 0.006(4) -0.008(4) -0.002(4) O17 0.050(4) 0.029(4) 0.055(5) -0.003(3) 0.022(4) 0.013(4) C18 0.019(4) 0.029(5) 0.034(5) -0.002(4) -0.003(4) -0.002(4) C19 0.032(5) 0.024(5) 0.031(5) -0.007(4) 0.007(4) 0.005(4) C20 0.031(5) 0.025(5) 0.032(5) -0.003(4) 0.001(4) 0.000(4) C21 0.030(5) 0.019(5) 0.036(5) -0.008(4) 0.008(4) -0.006(4) C22 0.039(6) 0.042(7) 0.046(7) -0.007(5) 0.015(5) 0.004(5) C23 0.042(6) 0.034(6) 0.036(6) -0.003(5) 0.019(5) -0.007(5) C24 0.029(5) 0.024(5) 0.033(5) 0.002(4) 0.012(4) -0.003(4) C25 0.021(4) 0.026(5) 0.034(5) 0.003(4) 0.010(4) -0.001(4) C26 0.018(4) 0.036(6) 0.029(5) -0.007(4) 0.006(4) -0.001(4) C27 0.019(4) 0.027(5) 0.029(5) -0.006(4) 0.006(4) 0.002(4) C28 0.028(5) 0.044(6) 0.032(5) -0.002(5) 0.013(4) -0.008(5) C29 0.035(5) 0.020(5) 0.032(5) -0.003(4) 0.002(4) 0.000(4) C30 0.023(5) 0.041(6) 0.038(6) -0.003(5) 0.002(4) 0.004(4) C31 0.022(5) 0.043(6) 0.044(7) -0.003(5) 0.016(4) -0.003(4) C32 0.076(10) 0.046(8) 0.085(11) -0.002(7) 0.011(8) 0.012(7) C33 0.018(4) 0.032(6) 0.039(6) -0.009(4) 0.002(4) -0.002(4) C34 0.024(5) 0.022(5) 0.038(6) -0.005(4) 0.008(4) 0.003(4) C35 0.052(7) 0.054(8) 0.045(7) -0.009(6) 0.011(5) -0.010(6) C36 0.035(5) 0.024(5) 0.044(6) 0.006(4) 0.016(5) 0.000(4) C37 0.022(4) 0.027(5) 0.032(5) -0.007(4) 0.000(4) -0.004(4) C38 0.021(5) 0.040(6) 0.043(7) 0.007(5) 0.002(4) 0.004(4) C39 0.034(5) 0.025(5) 0.039(6) 0.002(4) 0.011(4) -0.003(4) C40 0.036(5) 0.028(5) 0.038(6) 0.000(4) -0.008(4) 0.007(4) C41 0.038(6) 0.039(6) 0.052(7) -0.001(5) 0.021(5) 0.005(5) C42 0.042(6) 0.049(7) 0.058(8) -0.002(6) 0.023(5) 0.003(6) C43 0.057(7) 0.034(6) 0.063(8) 0.006(6) 0.007(6) 0.006(6) C44 0.029(5) 0.028(5) 0.033(5) -0.010(4) -0.006(4) -0.005(4) C45 0.048(6) 0.041(7) 0.038(6) -0.002(5) 0.007(5) 0.006(5) C46 0.076(9) 0.031(6) 0.047(7) 0.005(5) -0.009(6) 0.001(6) C47 0.050(7) 0.055(8) 0.069(9) 0.013(7) 0.029(6) 0.010(6) B48 0.017(5) 0.029(6) 0.029(6) -0.003(5) 0.008(4) -0.001(4) C49 0.078(9) 0.034(7) 0.061(8) 0.005(6) 0.010(7) 0.007(6) C52 0.033(6) 0.052(8) 0.081(10) 0.001(7) 0.003(6) 0.007(6) B53 0.017(5) 0.027(6) 0.031(6) -0.006(5) 0.004(4) 0.003(4) C54 0.039(6) 0.043(7) 0.062(8) 0.012(6) 0.008(6) 0.006(5) C1 0.034(6) 0.059(8) 0.067(8) -0.012(7) 0.006(6) -0.003(6) C2 0.042(7) 0.063(9) 0.060(8) -0.015(7) 0.019(6) -0.016(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 C33 S3 C37 92.1(5) C26 S4 C27 91.6(5) C39 O5 B53 114.0(7) C16 O6 B48 113.6(8) C34 O9 B53 113.7(7) C20 N10 C28 112.5(7) C20 N10 C29 112.7(7) C20 N10 B48 104.4(7) C28 N10 C29 110.3(8) C28 N10 B48 114.3(7) C29 N10 B48 102.1(7) C21 N11 C24 112.7(7) C21 N11 C30 111.4(7) C21 N11 B53 104.0(7) C24 N11 C30 111.0(7) C24 N11 B53 102.6(7) C30 N11 B53 114.7(7) C18 O13 B48 113.5(7) O6 C16 C20 111.1(8) O12 C16 O6 123.5(10) O12 C16 C20 125.3(10) O8 C18 O13 124.7(9) O8 C18 C29 124.3(9) O13 C18 C29 111.0(8) C25 C19 H19 122.1 C27 C19 H19 122.1 C27 C19 C25 115.8(8) N10 C20 C16 104.7(7) N10 C20 H20A 110.8 N10 C20 H20B 110.8 C16 C20 H20A 110.8 C16 C20 H20B 110.8 H20A C20 H20B 108.9 N11 C21 H21A 110.8 N11 C21 H21B 110.8 N11 C21 C39 104.8(7) H21A C21 H21B 108.9 C39 C21 H21A 110.8 C39 C21 H21B 110.8 H22A C22 H22B 107.5 C23 C22 H22A 108.5 C23 C22 H22B 108.5 C42 C22 H22A 108.5 C42 C22 H22B 108.5 C42 C22 C23 115.0(9) C22 C23 H23A 108.6 C22 C23 H23B 108.6 H23A C23 H23B 107.6 C36 C23 C22 114.7(8) C36 C23 H23A 108.6 C36 C23 H23B 108.6 N11 C24 H24A 110.5 N11 C24 H24B 110.5 N11 C24 C34 105.9(8) H24A C24 H24B 108.7 C34 C24 H24A 110.5 C34 C24 H24B 110.5 C19 C25 C41 126.9(9) C26 C25 C19 109.6(8) C26 C25 C41 123.4(9) S4 C26 Br1 120.7(6) C25 C26 Br1 125.7(7) C25 C26 S4 113.6(7) C19 C27 S4 109.4(7) C19 C27 B53 129.7(8) B53 C27 S4 120.8(7) N10 C28 H28A 109.5 N10 C28 H28B 109.5 N10 C28 H28C 109.5 H28A C28 H28B 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 N10 C29 C18 105.9(8) N10 C29 H29A 110.5 N10 C29 H29B 110.5 C18 C29 H29A 110.5 C18 C29 H29B 110.5 H29A C29 H29B 108.7 N11 C30 H30A 109.5 N11 C30 H30B 109.5 N11 C30 H30C 109.5 H30A C30 H30B 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 O14 C31 C52 122.0(11) O14 C31 C1 119.5(11) C52 C31 C1 118.5(11) H32A C32 H32B 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C49 C32 H32A 109.5 C49 C32 H32B 109.5 C49 C32 H32C 109.5 S3 C33 Br2 120.0(6) C40 C33 Br2 126.1(8) C40 C33 S3 113.8(7) O7 C34 O9 124.4(9) O7 C34 C24 124.3(9) O9 C34 C24 111.2(8) H35A C35 H35B 107.7 C45 C35 H35A 108.8 C45 C35 H35B 108.8 C54 C35 H35A 108.8 C54 C35 H35B 108.8 C54 C35 C45 113.9(10) C23 C36 H36A 108.8 C23 C36 H36B 108.8 H36A C36 H36B 107.7 C41 C36 C23 113.9(8) C41 C36 H36A 108.8 C41 C36 H36B 108.8 C44 C37 S3 109.8(7) C44 C37 B48 129.0(9) B48 C37 S3 120.6(7) O15 C38 C47 121.1(11) O15 C38 C2 120.6(11) C2 C38 C47 118.3(11) O5 C39 C21 111.4(8) O17 C39 O5 124.1(9) O17 C39 C21 124.4(9) C33 C40 C44 109.3(9) C33 C40 C46 127.9(10) C44 C40 C46 122.2(10) C25 C41 C36 115.2(8) C25 C41 H41A 108.5 C25 C41 H41B 108.5 C36 C41 H41A 108.5 C36 C41 H41B 108.5 H41A C41 H41B 107.5 C22 C42 H42A 108.9 C22 C42 H42B 108.9 H42A C42 H42B 107.7 C43 C42 C22 113.4(10) C43 C42 H42A 108.9 C43 C42 H42B 108.9 C42 C43 H43A 109.5 C42 C43 H43B 109.5 C42 C43 H43C 109.5 H43A C43 H43B 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 C37 C44 C40 114.9(9) C37 C44 H44 122.5 C40 C44 H44 122.5 C35 C45 H45A 108.8 C35 C45 H45B 108.8 H45A C45 H45B 107.7 C46 C45 C35 113.7(10) C46 C45 H45A 108.8 C46 C45 H45B 108.8 C40 C46 H46A 108.7 C40 C46 H46B 108.7 C45 C46 C40 114.4(10) C45 C46 H46A 108.7 C45 C46 H46B 108.7 H46A C46 H46B 107.6 C38 C47 H47A 109.5 C38 C47 H47B 109.5 C38 C47 H47C 109.5 H47A C47 H47B 109.5 H47A C47 H47C 109.5 H47B C47 H47C 109.5 O6 B48 N10 100.2(7) O6 B48 C37 111.0(8) O13 B48 O6 111.9(7) O13 B48 N10 102.7(7) O13 B48 C37 112.5(8) C37 B48 N10 117.8(7) C32 C49 H49A 108.8 C32 C49 H49B 108.8 H49A C49 H49B 107.7 C54 C49 C32 113.8(12) C54 C49 H49A 108.8 C54 C49 H49B 108.8 C31 C52 H52A 109.5 C31 C52 H52B 109.5 C31 C52 H52C 109.5 H52A C52 H52B 109.5 H52A C52 H52C 109.5 H52B C52 H52C 109.5 O5 B53 N11 100.3(7) O5 B53 C27 111.6(8) O9 B53 O5 112.3(7) O9 B53 N11 101.6(8) O9 B53 C27 112.6(8) C27 B53 N11 117.6(7) C35 C54 C49 112.2(11) C35 C54 H54A 109.2 C35 C54 H54B 109.2 C49 C54 H54A 109.2 C49 C54 H54B 109.2 H54A C54 H54B 107.9 C31 C1 H1A 109.5 C31 C1 H1B 109.5 C31 C1 H1C 109.5 H1A C1 H1B 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 C38 C2 H2A 109.5 C38 C2 H2B 109.5 C38 C2 H2C 109.5 H2A C2 H2B 109.5 H2A C2 H2C 109.5 H2B C2 H2C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C26 1.867(9) Br2 C33 1.860(9) S3 C33 1.706(10) S3 C37 1.720(9) S4 C26 1.714(10) S4 C27 1.720(9) O5 C39 1.310(12) O5 B53 1.483(11) O6 C16 1.317(12) O6 B48 1.486(12) O7 C34 1.203(11) O8 C18 1.199(11) O9 C34 1.318(12) O9 B53 1.460(13) N10 C20 1.473(12) N10 C28 1.485(11) N10 C29 1.493(12) N10 B48 1.640(12) N11 C21 1.485(11) N11 C24 1.487(11) N11 C30 1.500(11) N11 B53 1.647(12) O12 C16 1.203(12) O13 C18 1.318(11) O13 B48 1.447(12) O14 C31 1.229(12) O15 C38 1.214(13) C16 C20 1.520(14) O17 C39 1.213(12) C18 C29 1.509(13) C19 H19 0.9500 C19 C25 1.420(13) C19 C27 1.355(14) C20 H20A 0.9900 C20 H20B 0.9900 C21 H21A 0.9900 C21 H21B 0.9900 C21 C39 1.519(14) C22 H22A 0.9900 C22 H22B 0.9900 C22 C23 1.523(14) C22 C42 1.498(16) C23 H23A 0.9900 C23 H23B 0.9900 C23 C36 1.522(14) C24 H24A 0.9900 C24 H24B 0.9900 C24 C34 1.492(13) C25 C26 1.345(13) C25 C41 1.491(14) C27 B53 1.573(14) C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 C29 H29A 0.9900 C29 H29B 0.9900 C30 H30A 0.9800 C30 H30B 0.9800 C30 H30C 0.9800 C31 C52 1.470(16) C31 C1 1.491(15) C32 H32A 0.9800 C32 H32B 0.9800 C32 H32C 0.9800 C32 C49 1.525(17) C33 C40 1.348(14) C35 H35A 0.9900 C35 H35B 0.9900 C35 C45 1.525(17) C35 C54 1.486(16) C36 H36A 0.9900 C36 H36B 0.9900 C36 C41 1.492(14) C37 C44 1.355(14) C37 B48 1.576(13) C38 C47 1.514(16) C38 C2 1.459(16) C40 C44 1.448(13) C40 C46 1.516(15) C41 H41A 0.9900 C41 H41B 0.9900 C42 H42A 0.9900 C42 H42B 0.9900 C42 C43 1.493(16) C43 H43A 0.9800 C43 H43B 0.9800 C43 H43C 0.9800 C44 H44 0.9500 C45 H45A 0.9900 C45 H45B 0.9900 C45 C46 1.510(15) C46 H46A 0.9900 C46 H46B 0.9900 C47 H47A 0.9800 C47 H47B 0.9800 C47 H47C 0.9800 C49 H49A 0.9900 C49 H49B 0.9900 C49 C54 1.490(17) C52 H52A 0.9800 C52 H52B 0.9800 C52 H52C 0.9800 C54 H54A 0.9900 C54 H54B 0.9900 C1 H1A 0.9800 C1 H1B 0.9800 C1 H1C 0.9800 C2 H2A 0.9800 C2 H2B 0.9800 C2 H2C 0.9800 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 Br2 C33 C40 C44 178.0(7) Br2 C33 C40 C46 6.4(17) S3 C33 C40 C44 1.9(12) S3 C33 C40 C46 -169.7(10) S3 C37 C44 C40 -0.2(11) S3 C37 B48 O6 -153.7(7) S3 C37 B48 N10 91.8(9) S3 C37 B48 O13 -27.4(11) S4 C27 B53 O5 148.5(7) S4 C27 B53 O9 21.1(11) S4 C27 B53 N11 -96.5(9) O6 C16 C20 N10 -14.5(10) O8 C18 C29 N10 167.0(9) N11 C21 C39 O5 13.1(10) N11 C21 C39 O17 -169.0(9) N11 C24 C34 O7 -165.1(8) N11 C24 C34 O9 14.9(10) O12 C16 C20 N10 169.0(9) O13 C18 C29 N10 -11.4(10) C16 O6 B48 N10 15.3(9) C16 O6 B48 O13 123.6(8) C16 O6 B48 C37 -109.9(9) C18 O13 B48 O6 -91.0(9) C18 O13 B48 N10 15.6(9) C18 O13 B48 C37 143.2(8) C19 C25 C26 Br1 -179.9(7) C19 C25 C26 S4 1.0(11) C19 C25 C41 C36 15.8(16) C19 C27 B53 O5 -27.7(13) C19 C27 B53 O9 -155.1(9) C19 C27 B53 N11 87.3(12) C20 N10 C29 C18 130.6(8) C20 N10 B48 O6 -23.1(8) C20 N10 B48 O13 -138.5(7) C20 N10 B48 C37 97.3(9) C21 N11 C24 C34 -132.2(8) C21 N11 B53 O5 22.4(8) C21 N11 B53 O9 138.0(7) C21 N11 B53 C27 -98.7(9) C22 C23 C36 C41 170.7(9) C23 C22 C42 C43 171.4(10) C23 C36 C41 C25 -178.3(9) C24 N11 C21 C39 89.0(9) C24 N11 B53 O5 -95.2(8) C24 N11 B53 O9 20.3(8) C24 N11 B53 C27 143.7(8) C25 C19 C27 S4 0.5(11) C25 C19 C27 B53 177.0(9) C26 S4 C27 C19 0.1(7) C26 S4 C27 B53 -176.9(7) C26 C25 C41 C36 -165.1(10) C27 S4 C26 Br1 -179.8(6) C27 S4 C26 C25 -0.6(8) C27 C19 C25 C26 -0.9(12) C27 C19 C25 C41 178.3(10) C28 N10 C20 C16 147.1(8) C28 N10 C29 C18 -102.7(8) C28 N10 B48 O6 -146.5(8) C28 N10 B48 O13 98.1(8) C28 N10 B48 C37 -26.1(12) C29 N10 C20 C16 -87.4(9) C29 N10 B48 O6 94.5(8) C29 N10 B48 O13 -21.0(8) C29 N10 B48 C37 -145.2(8) C30 N11 C21 C39 -145.4(8) C30 N11 C24 C34 102.1(8) C30 N11 B53 O5 144.3(8) C30 N11 B53 O9 -100.1(8) C30 N11 B53 C27 23.2(12) C32 C49 C54 C35 -179.9(11) C33 S3 C37 C44 1.1(8) C33 S3 C37 B48 172.9(8) C33 C40 C44 C37 -1.1(13) C33 C40 C46 C45 -130.5(12) C34 O9 B53 O5 93.6(9) C34 O9 B53 N11 -12.7(9) C34 O9 B53 C27 -139.4(8) C35 C45 C46 C40 -163.3(10) C37 S3 C33 Br2 -178.2(6) C37 S3 C33 C40 -1.8(8) C39 O5 B53 O9 -123.0(9) C39 O5 B53 N11 -15.8(10) C39 O5 B53 C27 109.5(9) C41 C25 C26 Br1 0.8(14) C41 C25 C26 S4 -178.3(8) C42 C22 C23 C36 -177.4(10) C44 C37 B48 O6 16.4(14) C44 C37 B48 N10 -98.2(12) C44 C37 B48 O13 142.6(10) C44 C40 C46 C45 58.9(16) C45 C35 C54 C49 -168.4(11) C46 C40 C44 C37 171.1(10) B48 O6 C16 O12 174.8(9) B48 O6 C16 C20 -1.7(11) B48 N10 C20 C16 22.6(9) B48 N10 C29 C18 19.2(9) B48 O13 C18 O8 177.9(9) B48 O13 C18 C29 -3.7(10) B48 C37 C44 C40 -171.1(9) B53 O5 C39 O17 -175.1(9) B53 O5 C39 C21 2.9(11) B53 O9 C34 O7 179.7(8) B53 O9 C34 C24 -0.3(10) B53 N11 C21 C39 -21.4(9) B53 N11 C24 C34 -20.9(8) C54 C35 C45 C46 177.3(10)