#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:16:57 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242491 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132521.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_4132521 loop_ _publ_author_name 'Tanaka, Yuya' 'Kato, Yuya' 'Tada, Tomofumi' 'Fujii, Shintaro' 'Kiguchi, Manabu' 'Akita, Munetaka' _publ_section_title ; "Doping" of Polyyne with an Organometallic Fragment Leads to Highly Conductive Metallapolyyne Molecular Wire. ; _journal_issue 32 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 10080 _journal_page_last 10084 _journal_paper_doi 10.1021/jacs.8b04484 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety 'C74 H66 P4 Ru Si2, C6 H6' _chemical_formula_sum 'C80 H72 P4 Ru Si2' _chemical_formula_weight 1314.51 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _audit_creation_date 2017-01-19 _audit_creation_method ; Olex2 1.2 (compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289) ; _cell_angle_alpha 90 _cell_angle_beta 97.375(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 26.639(5) _cell_length_b 10.0264(17) _cell_length_c 25.445(4) _cell_measurement_reflns_used 4733 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 27.27 _cell_measurement_theta_min 2.28 _cell_volume 6740(2) _computing_cell_refinement 'SAINT V8.35A (?, 2016)' _computing_data_reduction 'SAINT V8.35A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _diffrn_ambient_temperature 90(2) _diffrn_measured_fraction_theta_full 0.9975 _diffrn_measured_fraction_theta_max 0.9975 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0602 _diffrn_reflns_av_unetI/netI 0.0846 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 15107 _diffrn_reflns_theta_full 25.0253 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 1.54 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.407 _exptl_absorpt_correction_T_max 0.976 _exptl_absorpt_correction_T_min 0.957 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0807 before and 0.0535 after correction. The Ratio of minimum to maximum transmission is 0.6975. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'dark yellow' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.2954 _exptl_crystal_description plate _exptl_crystal_F_000 2736.0 _exptl_crystal_recrystallization_method 'slow diffusion of Benzene/MeOH' _exptl_crystal_size_max 0.107 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.4281 _refine_diff_density_min -1.4960 _refine_diff_density_rms 0.2195 _refine_ls_d_res_high 0.8401 _refine_ls_d_res_low 13.2094 _refine_ls_goodness_of_fit_ref 1.1077 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 99 _refine_ls_number_parameters 449 _refine_ls_number_reflns 5941 _refine_ls_number_restraints 426 _refine_ls_restrained_S_all 1.0669 _refine_ls_R_factor_all 0.1291 _refine_ls_R_factor_gt 0.0856 _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+140.4049P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1806 _refine_ls_wR_factor_ref 0.1996 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 31 _reflns_limit_h_min -31 _reflns_limit_k_max 11 _reflns_limit_k_min 0 _reflns_limit_l_max 30 _reflns_limit_l_min 0 _reflns_number_gt 3988 _reflns_number_total 5941 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL YK131_benzeneMeOH_0m_a.res in C2/c REM Old TITL YK131_benzeneMeOH_0m in C2/c REM SHELXT solution in C2/c REM R1 0.201, Rweak 0.032, Alpha 0.075, Orientation as input REM Formula found by SHELXT: C82 Si2 P4 Ru CELL 0.71073 26.6391 10.0264 25.4448 90 97.375 90 ZERR 4 0.0046 0.0017 0.0044 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H P Ru Si UNIT 320 288 16 4 8 DFIX 1.81 C26a P2 DFIX 1.81 C25a P1 DFIX 1.54 C26a C25a DANG 2.86 C26a P1 DANG 2.86 C25a P2 DELU C1 > C6 C1a > C6a DELU C19 > C24 C19a > C24a DELU C26 C25 C25a C26a DELU C40 C39 C38 C39 C40 C41 SIMU 0.04 0.08 1.7 C1 > C6 C1a > C6a SIMU 0.04 0.08 1.7 C19 > C24 C19a > C24a SIMU 0.04 0.08 1.7 C26 C25 C25a C26a SIMU 0.04 0.08 1.7 C41 C40 C39 C38 C39 C40 ISOR 0.01 0.02 C1 C2 C3 C4 C5 C6 C1a C2a C3a C4a C5a C6a ISOR 0.01 0.02 C19 C20 C21 C22 C23 C24 C19a C20a C21a C22a C23a C24a ISOR 0.005 0.01 C25a C26a C26 C25 ISOR C39 C40 C41 C40 C39 C38 L.S. 10 PLAN 20 TEMP -183(2) BOND $H LIST 6 FMAP 2 ACTA WGHT 0 140.40493 FVAR 0.180415 0.528618 REM REM REM Ru1 4 0.25000 0.75000 0.50000 10.50000 0.03591 0.03032 0.02221 = 0.00365 0.01098 0.00583 P1 3 0.22745 0.52259 0.50716 11.00000 0.04529 0.02097 0.04042 = 0.00472 0.02059 0.00574 P2 3 0.31917 0.68505 0.56130 11.00000 0.03848 0.04034 0.02528 = 0.01075 0.01106 0.00900 Si1 5 0.49637 0.64104 0.10909 11.00000 0.04758 0.08124 0.03850 = -0.01139 0.01758 -0.00386 C27 1 0.29079 0.68624 0.44292 11.00000 0.02707 0.02769 0.03232 = 0.00453 0.00453 0.00284 AFIX 66 C13 1 0.38225 0.76104 0.56261 11.00000 0.03902 0.04270 0.02597 = 0.00546 0.00816 0.00535 C14 1 0.41387 0.77833 0.60999 11.00000 0.04054 0.06563 0.02796 = 0.00339 0.00738 0.00566 AFIX 43 H14 2 0.40314 0.75023 0.64242 11.00000 -1.20000 AFIX 0 AFIX 65 C15 1 0.46118 0.83674 0.60992 11.00000 0.04495 0.06550 0.02968 = 0.00203 0.00067 0.00561 AFIX 43 H15 2 0.48279 0.84856 0.64230 11.00000 -1.20000 AFIX 0 AFIX 65 C16 1 0.47687 0.87786 0.56246 11.00000 0.04145 0.03522 0.04099 = -0.00514 0.00823 -0.00538 AFIX 43 H16 2 0.50921 0.91778 0.56241 11.00000 -1.20000 AFIX 0 AFIX 65 C17 1 0.44525 0.86057 0.51509 11.00000 0.04310 0.03942 0.03028 = -0.00194 0.01381 -0.00157 AFIX 43 H17 2 0.45598 0.88867 0.48266 11.00000 -1.20000 AFIX 0 AFIX 65 C18 1 0.39794 0.80216 0.51516 11.00000 0.04633 0.03636 0.02625 = -0.00316 0.01168 0.00431 AFIX 43 H18 2 0.37633 0.79034 0.48278 11.00000 -1.20000 AFIX 0 AFIX 66 C7 1 0.18178 0.46139 0.55082 11.00000 0.03837 0.02721 0.04459 = 0.01744 0.01633 0.01428 C8 1 0.15035 0.35218 0.53836 11.00000 0.03786 0.05146 0.04315 = 0.01191 0.00800 0.00099 AFIX 43 H8 2 0.14923 0.31057 0.50469 11.00000 -1.20000 AFIX 0 AFIX 65 C9 1 0.12058 0.30384 0.57517 11.00000 0.04306 0.07239 0.05758 = 0.02078 0.00986 -0.00856 AFIX 43 H9 2 0.09910 0.22920 0.56666 11.00000 -1.20000 AFIX 0 AFIX 65 C10 1 0.12223 0.36471 0.62444 11.00000 0.04290 0.08934 0.04996 = 0.02403 0.01649 -0.00204 AFIX 43 H10 2 0.10188 0.33168 0.64960 11.00000 -1.20000 AFIX 0 AFIX 65 C11 1 0.15365 0.47393 0.63690 11.00000 0.05548 0.07065 0.04072 = 0.01737 0.01769 0.01793 AFIX 43 H11 2 0.15478 0.51553 0.67058 11.00000 -1.20000 AFIX 0 AFIX 65 C12 1 0.18342 0.52226 0.60009 11.00000 0.04844 0.05007 0.04094 = 0.01194 0.02100 0.01196 AFIX 43 H12 2 0.20490 0.59691 0.60861 11.00000 -1.20000 AFIX 0 C28 1 0.31432 0.65159 0.40706 11.00000 0.03980 0.03482 0.03625 = -0.00600 0.01284 -0.00035 C29 1 0.33763 0.62887 0.36356 11.00000 0.03855 0.07076 0.03572 = -0.01009 0.01105 -0.00871 PART 1 C26 1 0.33535 0.51789 0.54934 21.00000 0.02679 0.02607 0.02663 = 0.00415 0.00438 -0.00009 AFIX 23 H26a 2 0.34950 0.51048 0.51533 21.00000 -1.20000 H26b 2 0.36082 0.48472 0.57814 21.00000 -1.20000 AFIX 0 AFIX 66 C1 1 0.21590 0.43012 0.44856 21.00000 0.03596 0.03076 0.02958 = 0.00295 0.00606 0.00748 C2 1 0.25597 0.37960 0.42467 21.00000 0.03694 0.03169 0.03108 = -0.00075 0.00442 0.00070 AFIX 43 H2 2 0.28961 0.38659 0.44210 21.00000 -1.20000 AFIX 0 AFIX 65 C3 1 0.24683 0.31885 0.37526 21.00000 0.03896 0.03645 0.03318 = -0.00179 0.00588 0.00486 AFIX 43 H3 2 0.27421 0.28432 0.35893 21.00000 -1.20000 AFIX 0 AFIX 65 C4 1 0.19762 0.30862 0.34975 21.00000 0.04035 0.04625 0.03155 = -0.00140 0.00219 0.00391 AFIX 43 H4 2 0.19137 0.26709 0.31598 21.00000 -1.20000 AFIX 0 AFIX 65 C5 1 0.15755 0.35914 0.37364 21.00000 0.03863 0.04230 0.04169 = -0.00099 0.00311 0.00011 AFIX 43 H5 2 0.12391 0.35214 0.35620 21.00000 -1.20000 AFIX 0 AFIX 65 C6 1 0.16669 0.41989 0.42305 21.00000 0.03593 0.03117 0.03737 = -0.00071 0.00611 0.00129 AFIX 43 H6 2 0.13931 0.45442 0.43938 21.00000 -1.20000 AFIX 0 PART 0 C30 1 0.35823 0.61756 0.32422 11.00000 0.04695 0.12502 0.03859 = -0.03192 0.01497 -0.01921 PART 1 AFIX 66 C19 1 0.30749 0.66252 0.62958 21.00000 0.03791 0.02910 0.02815 = 0.00070 0.00519 0.00298 C20 1 0.29736 0.78031 0.65504 21.00000 0.03663 0.03451 0.03145 = -0.00181 0.00980 -0.00057 AFIX 43 H20 2 0.29822 0.86314 0.63705 21.00000 -1.20000 AFIX 0 AFIX 65 C21 1 0.28596 0.77689 0.70682 21.00000 0.05537 0.04157 0.03421 = -0.00315 0.01471 -0.00273 AFIX 43 H21 2 0.27904 0.85739 0.72423 21.00000 -1.20000 AFIX 0 AFIX 65 C22 1 0.28470 0.65569 0.73314 21.00000 0.05270 0.04971 0.03524 = 0.00600 0.00970 -0.00012 AFIX 43 H22 2 0.27691 0.65336 0.76853 21.00000 -1.20000 AFIX 0 AFIX 65 C23 1 0.29483 0.53791 0.70768 21.00000 0.04941 0.04851 0.03712 = 0.00629 0.00635 -0.00244 AFIX 43 H23 2 0.29396 0.45508 0.72567 21.00000 -1.20000 AFIX 0 AFIX 65 C24 1 0.30622 0.54133 0.65590 21.00000 0.04743 0.03849 0.03731 = 0.00246 0.00566 -0.00219 AFIX 43 H24 2 0.31315 0.46083 0.63849 21.00000 -1.20000 AFIX 0 PART 0 C32 1 0.40809 0.60876 0.24391 11.00000 0.05181 0.10350 0.03557 = -0.01693 0.01463 -0.01010 C34 1 0.45690 0.61585 0.16242 11.00000 0.04444 0.08798 0.04136 = -0.01633 0.00988 0.00450 C33 1 0.43377 0.61077 0.20069 11.00000 0.05004 0.08558 0.04283 = -0.01348 0.01571 0.00157 C31 1 0.38489 0.61203 0.28178 11.00000 0.04873 0.13166 0.04062 = -0.03294 0.01337 -0.01605 PART 1 C25 1 0.28739 0.43961 0.54733 21.00000 0.02811 0.01263 0.02564 = 0.00542 0.00645 0.00279 AFIX 23 H25a 2 0.28028 0.42419 0.58409 21.00000 -1.20000 H25b 2 0.29274 0.35138 0.53149 21.00000 -1.20000 AFIX 0 PART 0 C39 1 0.45609 0.92750 0.75107 11.00000 0.09790 0.08499 0.03281 = 0.00659 0.01502 0.03146 AFIX 43 H39 2 0.42510 0.97387 0.75191 11.00000 -1.20000 AFIX 0 C40 1 0.45597 0.79185 0.75094 11.00000 0.07868 0.08580 0.03265 = -0.00245 -0.00389 -0.01498 AFIX 43 H40 2 0.42525 0.74408 0.75150 11.00000 -1.20000 AFIX 0 C41 1 0.50000 0.72590 0.75000 10.50000 0.10474 0.04309 0.04035 = -0.00000 -0.00653 0.00000 AFIX 43 H41 2 0.50000 0.63115 0.75000 10.50000 -1.20000 AFIX 0 C35 1 0.53492 0.78949 0.12744 11.00000 0.07915 0.03145 0.04467 = 0.01133 0.00382 0.01562 AFIX 33 H35a 2 0.55634 0.77341 0.16112 11.00000 -1.50000 H35b 2 0.55631 0.80854 0.09976 11.00000 -1.50000 H35c 2 0.51269 0.86582 0.13126 11.00000 -1.50000 AFIX 0 C38 1 0.50000 0.99927 0.75000 10.50000 0.15296 0.05352 0.03205 = -0.00000 0.02756 -0.00000 AFIX 43 H38 2 0.50000 1.09401 0.75000 10.50000 -1.20000 AFIX 0 C37 1 0.53334 0.48864 0.10351 11.00000 0.12892 0.07114 0.13977 = -0.04396 0.09866 -0.01805 AFIX 33 H37a 2 0.55524 0.47286 0.13691 11.00000 -1.50000 H37b 2 0.51033 0.41282 0.09592 11.00000 -1.50000 H37c 2 0.55421 0.49877 0.07473 11.00000 -1.50000 AFIX 0 C36 1 0.45628 0.66777 0.04688 11.00000 0.06123 0.27810 0.04421 = 0.00624 0.01892 -0.05095 AFIX 33 H36a 2 0.43625 0.74903 0.04926 11.00000 -1.50000 H36b 2 0.47739 0.67735 0.01827 11.00000 -1.50000 H36c 2 0.43352 0.59139 0.03946 11.00000 -1.50000 AFIX 0 PART 2 AFIX 66 C1a 1 0.20265 0.44209 0.43922 -21.00000 0.03695 0.05071 0.04015 = -0.00270 0.01130 0.00030 C2a 1 0.23904 0.39195 0.40996 -21.00000 0.03852 0.03220 0.03835 = -0.00116 0.00918 -0.00151 AFIX 43 H2a 2 0.27378 0.39388 0.42423 -21.00000 -1.20000 AFIX 0 AFIX 65 C3a 1 0.22460 0.33897 0.35981 -21.00000 0.04928 0.04243 0.04326 = -0.00806 0.01085 -0.00203 AFIX 43 H3a 2 0.24947 0.30470 0.33982 -21.00000 -1.20000 AFIX 0 AFIX 65 C4a 1 0.17377 0.33614 0.33893 -21.00000 0.05324 0.04807 0.04051 = -0.00388 0.00677 -0.00091 AFIX 43 H4a 2 0.16390 0.29993 0.30465 -21.00000 -1.20000 AFIX 0 AFIX 65 C5a 1 0.13738 0.38629 0.36818 -21.00000 0.04747 0.04432 0.04275 = -0.00263 0.00657 -0.00446 AFIX 43 H5a 2 0.10264 0.38435 0.35391 -21.00000 -1.20000 AFIX 0 AFIX 65 C6a 1 0.15182 0.43926 0.41833 -21.00000 0.03628 0.02927 0.03759 = -0.00186 0.00400 0.00228 AFIX 43 H6a 2 0.12695 0.47353 0.43833 -21.00000 -1.20000 AFIX 0 C25a 1 0.28083 0.42317 0.53006 -21.00000 0.03017 0.02458 0.02362 = -0.00322 0.00400 -0.00040 AFIX 23 H25c 2 0.27487 0.37671 0.56303 -21.00000 -1.20000 H25d 2 0.28575 0.35476 0.50313 -21.00000 -1.20000 AFIX 0 C26a 1 0.32924 0.51072 0.54095 -21.00000 0.03485 0.03799 0.03705 = 0.00293 0.00497 0.00052 AFIX 23 H26c 2 0.34604 0.51244 0.50843 -21.00000 -1.20000 H26d 2 0.35278 0.46726 0.56907 -21.00000 -1.20000 AFIX 0 AFIX 66 C19a 1 0.31225 0.70936 0.63417 -21.00000 0.03534 0.03514 0.03098 = 0.00460 0.00789 -0.00081 C20a 1 0.29924 0.83296 0.65316 -21.00000 0.04914 0.03730 0.03368 = 0.00149 0.01150 0.00054 AFIX 43 H20a 2 0.29466 0.90726 0.62987 -21.00000 -1.20000 AFIX 0 AFIX 65 C21a 1 0.29293 0.84784 0.70622 -21.00000 0.05297 0.04897 0.03565 = 0.00006 0.01432 -0.00102 AFIX 43 H21a 2 0.28404 0.93231 0.71920 -21.00000 -1.20000 AFIX 0 AFIX 65 C22a 1 0.29962 0.73913 0.74030 -21.00000 0.05491 0.05034 0.03668 = 0.00106 0.01043 -0.00444 AFIX 43 H22a 2 0.29531 0.74930 0.77657 -21.00000 -1.20000 AFIX 0 AFIX 65 C23a 1 0.31263 0.61554 0.72132 -21.00000 0.06474 0.04985 0.03879 = 0.00925 0.01239 0.00086 AFIX 43 H23a 2 0.31720 0.54124 0.74461 -21.00000 -1.20000 AFIX 0 AFIX 65 C24a 1 0.31894 0.60065 0.66825 -21.00000 0.04791 0.03388 0.03472 = 0.00489 0.00363 -0.00128 AFIX 43 H24a 2 0.32783 0.51618 0.65527 -21.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.275 0.766667 0.533333 11 0.05 1.43 Q2 1 0.2625 0.733333 0.48 11 0.05 1.37 Q3 1 0.275 0.566667 0.5 11 0.05 1.21 Q4 1 0.3 0.8 0.486667 11 0.05 1.19 Q5 1 0.25 0.633333 0.526667 11 0.05 1.15 Q6 1 0.275 0.466667 0.493333 11 0.05 1.12 Q7 1 0.225 0.366667 0.486667 11 0.05 1.05 Q8 1 0.325 0.9 0.546667 11 0.05 0.97 Q9 1 0.3625 0.8 0.573333 11 0.05 0.96 Q10 1 0.275 0.333333 0.5 11 0.05 0.88 REM The information below was added by Olex2. REM REM R1 = 0.0856 for 3988 Fo > 4sig(Fo) and 0.1291 for all 5941 data REM 449 parameters refined using 426 restraints REM Highest difference peak 1.4281, deepest hole -1.4960 REM Mean Shift 0.0001, Max Shift 0.0005. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1291 REM R1_gt = 0.0856 REM wR_ref = 0.1996 REM GOOF = 1.1077 REM Shift_max = 0.0005 REM Shift_mean = 0.0001 REM Reflections_all = 5941 REM Reflections_gt = 3988 REM Parameters = 449 REM Hole = -1.4960 REM Peak = 1.4281 REM Flack = n/a ; _cod_data_source_file ja8b04484_si_004.cif _cod_data_source_block 2^4 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4132521 _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 C26a-P2 1.81 with sigma of 0.02 C25a-P1 1.81 with sigma of 0.02 C26a-C25a 1.54 with sigma of 0.02 C26a-P1 2.86 with sigma of 0.04 C25a-P2 2.86 with sigma of 0.04 3. Rigid bond restraints C1, C2, C3, C4, C5, C6, C1a, C2a, C3a, C4a, C5a, C6a with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C19, C20, C21, C22, C23, C24, C19a, C20a, C21a, C22a, C23a, C24a with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C26, C25, C25a, C26a with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C40, C39, C38, C39, C40, C41 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C1a \\sim C2a \\sim C3a \\sim C4a \\sim C5a \\sim C6a: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C19a \\sim C20a \\sim C21a \\sim C22a \\sim C23a \\sim C24a: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C26 \\sim C25 \\sim C25a \\sim C26a: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C41 \\sim C40 \\sim C39 \\sim C38 \\sim C39 \\sim C40: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1a) \\sim Ueq, Uanis(C2a) \\sim Ueq, Uanis(C3a) \\sim Ueq, Uanis(C4a) \\sim Ueq, Uanis(C5a) \\sim Ueq, Uanis(C6a) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C19a) \\sim Ueq, Uanis(C20a) \\sim Ueq, Uanis(C21a) \\sim Ueq, Uanis(C22a) \\sim Ueq, Uanis(C23a) \\sim Ueq, Uanis(C24a) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C25a) \\sim Ueq, Uanis(C26a) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 5. Others Sof(C1a)=Sof(C2a)=Sof(C3a)=Sof(C4a)=Sof(C5a)=Sof(C6a)=Sof(C25a)=Sof(C26a)= Sof(C19a)=Sof(C20a)=Sof(C21a)=Sof(C22a)=Sof(C23a)=Sof(C24a)=Sof(H24a)= Sof(H23a)=Sof(H22a)=Sof(H21a)=Sof(H20a)=Sof(H6a)=Sof(H5a)=Sof(H4a)=Sof(H3a)= Sof(H2a)=Sof(H25c)=Sof(H25d)=Sof(H26c)=Sof(H26d)=1-FVAR(1) Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C19)=Sof(C20)=Sof(C21)= Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=Sof(C26)=Sof(H24)=Sof(H23)=Sof(H22)= Sof(H21)=Sof(H20)=Sof(H6)=Sof(H5)=Sof(H4)=Sof(H3)=Sof(H2)=Sof(H26a)=Sof(H26b)= Sof(H25a)=Sof(H25b)=FVAR(1) 6.a Secondary CH2 refined with riding coordinates: C26(H26a,H26b), C25(H25a,H25b), C25a(H25c,H25d), C26a(H26c,H26d) 6.b Me refined with riding coordinates: C36(H36a,H36b,H36c), C35(H35a,H35b,H35c), C37(H37a,H37b,H37c) 6.c Aromatic/amide H refined with riding coordinates: C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C24(H24), C23(H23), C22(H22), C21(H21), C20(H20), C24a(H24a), C23a(H23a), C22a(H22a), C21a(H21a), C20a(H20a), C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C12(H12), C11(H11), C10(H10), C9(H9), C8(H8), C6a(H6a), C5a(H5a), C4a(H4a), C3a(H3a), C2a(H2a), C39(H39), C40(H40), C41(H41), C38(H38) 6.d Fitted hexagon refined as free rotating group: C13(C14,C15,C16,C17,C18), C7(C8,C9,C10,C11,C12), C1(C2,C3,C4,C5,C6), C19(C20, C21,C22,C23,C24), C1a(C2a,C3a,C4a,C5a,C6a), C19a(C20a,C21a,C22a,C23a,C24a) ; _iucr_refine_fcf_details ; data_YK131_benzeneMeOH_0m_a _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z-1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z-1/2 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 _cell_length_a 26.639(5) _cell_length_b 10.0264(17) _cell_length_c 25.445(4) _cell_angle_alpha 90 _cell_angle_beta 97.375(2) _cell_angle_gamma 90 _cell_volume 6740(2) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -31 1 1 3012.430 2092.760 227.007 44.286 o -31 1 2 27.135 -504.700 198.765 454.419 o -31 1 3 2061.180 1402.400 226.820 61.633 o -31 1 4 373.686 -250.386 212.894 237.940 o -31 1 5 834.490 81.769 220.489 146.355 o -31 1 6 435.269 -488.483 217.239 217.286 o -31 1 7 31.095 -602.155 307.222 196.381 o -31 1 8 40.745 -574.921 231.953 331.628 o -31 1 9 652.450 8.520 234.588 164.007 o -30 0 2 5707.960 5090.060 540.711 17.943 o -30 0 4 2376.570 1413.220 307.222 49.891 o -30 0 8 145.773 -427.039 310.294 173.816 o -30 0 10 179.944 -110.600 322.583 158.036 o -30 0 12 1445.160 1637.190 371.739 54.579 o -30 2 1 92.913 -439.328 199.860 392.820 o -30 2 2 2645.640 1756.320 220.104 50.510 o -30 2 3 392.616 -299.188 221.200 223.007 o -30 2 4 2006.130 1264.090 228.070 63.913 o -30 2 5 1088.030 109.203 215.034 124.726 o -30 2 6 569.735 -258.742 217.109 190.187 o -30 2 7 62.645 -647.813 219.282 354.173 o -30 2 8 50.178 -410.872 223.250 350.348 o -30 2 9 163.339 -228.930 287.253 195.363 o -30 2 10 452.747 -107.457 236.671 194.194 o -30 2 11 48.520 -700.466 243.308 299.765 o -30 2 12 761.874 240.186 259.594 127.429 o -29 1 1 430.105 -173.607 187.827 252.947 o -29 1 2 4.860 -570.190 187.902 534.282 o -29 1 3 34.820 -350.637 190.075 485.103 o -29 1 4 216.239 -326.718 200.937 315.214 o -29 1 5 1037.280 440.357 207.455 118.870 o -29 1 6 130.546 -481.510 205.213 351.674 o -29 1 7 52.996 -368.414 211.399 384.836 o -29 1 8 6.681 -476.667 211.733 420.341 o -29 1 9 679.733 165.191 225.803 156.176 o -29 1 10 752.035 402.802 234.588 132.434 o -29 1 11 1044.530 786.957 242.156 98.877 o -29 1 12 182.389 32.017 242.156 247.469 o -29 1 13 4166.260 4216.180 306.307 28.052 o -29 1 14 179.492 -117.588 265.005 219.550 o -29 1 15 7376.890 9097.300 531.119 13.664 o -29 3 1 4465.550 2979.750 337.944 28.448 o -29 3 2 639.456 245.778 291.861 122.058 o -29 3 3 2293.130 1404.010 313.367 50.474 o -29 3 4 1264.230 445.472 304.150 82.468 o -29 3 5 669.258 -165.900 310.294 120.226 o -29 3 6 1679.880 672.816 322.583 65.259 o -29 3 7 1792.980 617.516 331.800 62.275 o -29 3 8 2190.310 970.822 356.378 50.620 o -29 3 9 398.634 -282.644 347.161 121.058 o -29 3 10 282.480 -454.689 353.305 126.315 o -29 3 11 570.212 144.394 362.522 99.748 o -29 3 12 26.992 -456.691 285.592 227.224 o -29 3 13 1087.380 814.840 285.168 86.364 o -28 0 2 1891.590 1096.780 273.428 63.028 o -28 0 4 522.924 -21.506 276.500 152.370 o -28 0 6 700.889 141.322 285.717 124.190 o -28 0 8 101.121 -273.428 291.861 201.875 o -28 0 10 2818.730 3286.970 377.883 34.091 o -28 0 12 542.858 307.222 344.089 104.076 o -28 0 14 715.573 408.605 368.667 86.061 o -28 0 16 5189.460 6954.890 728.116 14.244 o -28 2 1 36.739 -506.324 180.269 531.702 o -28 2 2 958.598 319.408 194.420 134.108 o -28 2 3 1.494 264.211 279.572 210.742 o -28 2 4 873.012 199.694 199.860 145.849 o -28 2 5 539.406 6.949 203.110 207.531 o -28 2 6 1261.300 833.211 213.774 94.237 o -28 2 7 312.034 -245.746 211.399 258.565 o -28 2 8 1754.390 1374.640 229.117 67.986 o -28 2 9 14.213 -315.070 224.272 370.089 o -28 2 10 1424.250 791.590 236.521 84.431 o -28 2 11 2511.450 2354.270 259.594 46.303 o -28 2 12 3722.900 3616.590 289.715 31.757 o -28 2 13 91.962 -37.716 255.193 259.144 o -28 2 14 8838.900 9800.550 792.633 9.981 o -28 2 15 655.648 444.061 279.146 119.363 o -28 2 16 4897.920 5103.330 403.997 22.204 o -28 4 1 854.380 528.668 542.247 47.918 o -28 4 2 1136.240 1155.590 609.682 35.905 o -28 4 3 1158.980 813.064 387.100 64.468 o -28 4 4 1290.060 1528.610 399.235 54.330 o -28 4 5 1441.680 996.393 724.891 27.024 o -28 4 6 455.679 242.626 651.311 39.955 o -28 4 7 803.885 482.448 522.278 51.557 o -28 4 8 2830.380 2448.690 758.839 20.000 o -28 4 9 39.086 252.343 574.505 55.299 o -28 4 10 873.300 312.713 606.764 41.131 o -28 4 11 33.538 -48.717 312.101 190.033 o -28 4 12 1209.370 2288.500 632.878 30.776 o -28 4 13 0.002 -456.267 563.753 60.120 o -27 1 1 4663.130 4956.250 351.907 24.116 o -27 1 2 626.408 286.103 181.307 182.153 o -27 1 3 1900.560 1358.590 194.420 68.415 o -27 1 4 593.397 157.831 284.180 132.975 o -27 1 5 54.982 -486.082 188.960 467.709 o -27 1 6 1.120 -624.179 193.306 509.903 o -27 1 7 62.211 -521.839 197.544 426.052 o -27 1 8 936.614 629.216 215.034 116.965 o -27 1 9 262.160 -107.939 210.688 277.202 o -27 1 10 5.390 -159.756 215.066 408.637 o -27 1 11 5942.750 7040.720 513.061 16.629 o -27 1 12 323.560 144.835 234.588 207.469 o -27 1 13 6510.250 7126.210 539.175 15.489 o -27 1 14 391.793 396.509 259.594 155.825 o -27 1 15 4171.740 4345.420 707.993 17.448 o -27 1 16 357.909 -92.623 277.964 172.501 o -27 1 17 1871.690 2012.780 308.456 52.414 o -27 1 18 121.809 -262.167 292.035 197.620 o -27 3 1 2308.910 1969.160 535.949 32.085 o -27 3 2 402.177 131.445 227.344 200.111 o -27 3 3 2305.640 2160.080 652.847 25.712 o -27 3 4 60.980 -213.030 265.747 250.324 o -27 3 5 2648.680 2267.080 309.225 42.494 o -27 3 6 11.165 -250.546 183.465 550.564 o -27 3 7 676.935 151.630 346.601 100.251 o -27 3 8 79.417 -334.253 193.460 425.922 o -27 3 9 2266.260 2300.430 458.289 36.063 o -27 3 10 261.057 -8.843 250.637 218.981 o -27 3 11 345.366 256.418 235.678 191.316 o -27 3 12 2.287 -275.105 223.436 381.092 o -27 3 13 2519.580 2768.050 454.097 33.428 o -27 3 14 557.909 316.007 279.412 131.698 o -27 3 15 3353.180 2956.990 311.051 34.803 o -27 3 16 1265.340 746.629 296.239 79.237 o -27 3 17 937.283 642.767 297.403 92.634 o -27 5 1 23.126 -50.083 301.078 205.868 o -27 5 2 22.008 -167.199 606.764 51.610 o -27 5 3 134.328 205.708 387.100 111.057 o -27 5 4 4.062 -83.718 875.583 24.911 o -27 5 5 1895.800 2022.260 904.616 17.523 o -27 5 6 137.387 47.625 758.839 32.334 o -27 5 7 2429.860 1287.260 387.100 43.670 o -27 5 8 80.538 275.100 795.705 29.235 o -27 5 9 2260.810 1480.810 417.822 41.948 o -27 5 10 1546.490 2626.440 629.805 28.761 o -27 5 11 1287.330 945.743 660.374 31.800 o -27 5 12 232.394 -24.640 349.841 132.558 o -26 0 2 3572.480 2466.690 279.572 36.188 o -26 0 4 5445.170 5722.930 525.350 18.137 o -26 0 6 139.771 -224.272 270.355 221.724 o -26 0 8 1064.500 620.589 294.933 88.594 o -26 0 10 409.202 236.561 304.150 134.670 o -26 0 12 8800.180 10143.600 672.816 10.911 o -26 0 14 8221.050 9095.930 691.250 11.421 o -26 0 16 27.857 -509.989 374.811 133.531 o -26 0 18 233.475 491.555 411.678 89.145 o -26 0 20 1109.790 1379.430 460.833 50.175 o -26 2 1 1532.840 1038.350 198.325 82.569 o -26 2 2 2008.670 1311.740 180.723 67.739 o -26 2 3 415.054 186.702 205.839 212.400 o -26 2 4 1362.320 672.465 190.075 97.926 o -26 2 5 234.597 -216.592 222.736 266.970 o -26 2 6 1876.660 1348.310 206.240 67.925 o -26 2 7 1620.560 1151.300 247.314 71.633 o -26 2 8 4089.940 3655.140 745.014 17.230 o -26 2 9 968.745 804.819 222.027 107.561 o -26 2 10 6702.430 7280.070 801.696 11.862 o -26 2 11 100.284 -58.907 224.645 319.236 o -26 2 12 7395.420 8460.940 467.300 14.624 o -26 2 13 0.855 -98.393 245.451 316.729 o -26 2 14 7156.850 7576.100 486.653 15.149 o -26 2 15 2056.100 1816.470 357.760 47.124 o -26 2 16 2165.560 1993.890 296.382 49.776 o -26 2 17 114.665 -85.755 287.344 204.793 o -26 2 18 1289.660 883.606 301.751 75.485 o -26 2 19 775.321 165.022 304.041 110.614 o -26 4 1 1730.840 1638.760 489.866 39.916 o -26 4 2 1688.860 1518.240 531.341 37.358 o -26 4 3 893.531 676.285 365.594 76.751 o -26 4 4 251.353 66.283 365.594 119.204 o -26 4 5 33.861 -281.145 253.043 284.330 o -26 4 6 975.296 724.985 311.830 85.890 o -26 4 7 431.102 576.263 445.472 71.894 o -26 4 8 1576.060 2150.250 522.278 36.679 o -26 4 9 166.319 468.552 549.928 56.211 o -26 4 10 3019.110 1634.110 380.955 37.896 o -26 4 11 14.479 -20.311 466.978 87.079 o -26 4 12 228.715 -286.945 315.710 157.804 o -26 4 13 755.219 423.881 331.049 95.477 o -26 4 14 141.494 -233.071 360.986 133.099 o -26 4 15 46.700 -371.865 350.073 150.542 o -26 4 16 134.797 109.038 361.463 128.775 o -26 4 17 0.319 -377.439 370.629 139.066 o -26 6 1 92.915 116.559 298.168 185.404 o -26 6 2 1966.240 1996.980 909.224 17.304 o -26 6 3 167.373 -101.702 571.433 55.836 o -26 6 4 1064.180 523.794 734.261 28.808 o -26 6 5 1.038 -475.584 342.553 162.697 o -26 6 6 2197.070 2331.510 611.372 27.750 o -26 6 7 32.276 224.859 778.808 30.814 o -26 6 8 2995.140 1529.970 430.111 35.584 o -26 6 9 858.685 1201.970 1216.450 11.821 o -26 6 10 1123.150 925.353 752.541 26.732 o -26 6 11 1918.860 1789.600 1204.160 11.152 o -25 1 1 678.915 358.687 161.832 179.367 o -25 1 2 583.578 302.614 162.929 200.424 o -25 1 3 644.987 223.519 172.449 189.984 o -25 1 4 51.398 -104.317 168.266 576.831 o -25 1 5 2785.440 2548.260 210.722 45.022 o -25 1 6 524.964 273.037 187.902 196.527 o -25 1 7 1015.220 1013.640 199.860 104.747 o -25 1 8 2111.850 1808.030 213.906 58.245 o -25 1 9 1344.370 1023.050 210.722 87.599 o -25 1 10 877.431 776.309 218.252 115.036 o -25 1 11 1819.870 1535.180 313.213 56.148 o -25 1 12 67.750 -226.775 222.662 341.687 o -25 1 13 5110.090 5712.490 434.413 20.449 o -25 1 14 6.584 -274.635 243.278 319.513 o -25 1 15 3185.730 3250.830 287.540 35.847 o -25 1 16 1125.220 740.749 271.444 89.421 o -25 1 17 830.723 665.237 281.268 101.631 o -25 1 18 3108.340 2949.810 321.047 35.910 o -25 1 19 151.696 -317.166 288.830 195.726 o -25 1 20 1784.190 1556.670 414.596 46.405 o -25 1 21 435.645 115.580 309.285 134.705 o -25 3 1 5516.500 4761.350 338.825 22.374 o -25 3 2 409.140 303.308 170.696 234.072 o -25 3 3 3265.980 2051.560 200.937 43.219 o -25 3 4 4.642 -236.732 215.026 409.402 o -25 3 5 2258.970 1621.540 436.439 39.988 o -25 3 6 1463.720 940.776 228.984 81.839 o -25 3 7 867.467 697.668 252.786 107.494 o -25 3 8 1347.320 902.601 277.120 77.940 o -25 3 9 2550.160 2322.520 403.393 37.456 o -25 3 10 0.527 -193.446 197.916 487.176 o -25 3 11 2048.030 1609.490 243.191 58.580 o -25 3 12 1099.110 1041.340 221.214 95.272 o -25 3 13 3836.350 4105.220 470.856 24.720 o -25 3 14 2921.830 2971.230 409.299 32.939 o -25 3 15 1040.580 948.095 248.836 93.803 o -25 3 16 915.857 418.129 247.979 114.558 o -25 3 17 2205.940 2632.830 330.147 43.554 o -25 3 18 1586.420 1106.270 271.722 69.708 o -25 3 19 5193.630 5561.310 500.814 19.160 o -25 5 1 2225.400 1979.600 789.407 20.676 o -25 5 2 85.776 -56.684 261.426 250.182 o -25 5 3 559.496 491.409 533.030 53.151 o -25 5 4 815.036 225.758 576.041 45.637 o -25 5 5 554.560 -81.806 307.222 130.608 o -25 5 6 202.897 12.826 419.358 97.758 o -25 5 7 526.817 -29.347 620.589 43.981 o -25 5 8 456.532 450.041 754.230 30.201 o -25 5 9 3307.680 2153.320 408.605 33.095 o -25 5 10 1997.180 1685.440 563.599 32.748 o -25 5 11 1316.070 1114.230 531.341 41.750 o -25 5 12 46.504 -361.765 340.964 158.422 o -25 5 13 502.219 389.857 366.043 95.899 o -25 5 14 554.603 417.559 588.330 45.756 o -25 5 15 182.904 -175.342 376.029 120.536 o -25 5 16 449.377 -77.063 392.067 97.595 o -25 7 1 1700.380 1433.300 582.032 33.818 o -25 7 2 220.534 302.136 702.003 36.216 o -25 7 3 2770.770 1213.530 399.389 40.170 o -25 7 4 1.597 120.739 734.261 35.063 o -25 7 5 5044.750 2939.810 457.761 23.320 o -25 7 6 404.651 861.272 770.974 28.408 o -25 7 7 5515.270 3105.710 470.050 21.650 o -25 7 8 525.466 2346.140 494.215 47.384 o -24 0 2 405.896 310.294 224.272 185.843 o -24 0 4 1147.880 1016.910 248.850 88.066 o -24 0 6 544.293 230.417 254.994 150.742 o -24 0 8 3819.550 4085.750 509.989 23.623 o -24 0 10 91.442 15.361 285.717 210.171 o -24 0 12 233.781 18.433 307.222 163.126 o -24 0 14 67.836 -165.900 331.800 164.093 o -24 0 16 2756.820 2945.950 414.750 33.643 o -24 0 18 1630.900 1809.230 414.750 46.677 o -24 0 20 983.418 952.389 430.111 59.409 o -24 0 22 24.848 125.961 448.544 91.241 o -24 2 1 1714.160 1596.980 334.341 55.068 o -24 2 2 2557.180 2290.570 252.484 46.568 o -24 2 3 646.024 317.582 179.129 177.872 o -24 2 4 779.223 818.532 188.686 130.114 o -24 2 5 421.462 208.025 156.666 259.149 o -24 2 6 1977.940 2128.830 280.258 52.590 o -24 2 7 39.097 -113.471 164.545 621.680 o -24 2 8 10169.700 10702.300 384.524 11.937 o -24 2 9 5850.460 6125.230 482.233 17.910 o -24 2 10 10354.400 11062.900 655.024 9.972 o -24 2 11 33.998 -153.049 188.564 493.230 o -24 2 12 5625.130 7061.110 410.167 18.637 o -24 2 13 732.523 815.878 211.877 126.001 o -24 2 14 4860.280 5905.520 373.734 21.937 o -24 2 15 2353.130 2496.270 238.735 48.485 o -24 2 16 3720.070 4302.010 285.474 30.279 o -24 2 17 1470.330 1323.290 306.761 65.065 o -24 2 18 4103.090 4086.360 407.033 25.786 o -24 2 19 18.663 -12.845 249.089 299.521 o -24 2 20 1598.400 1870.970 301.959 58.190 o -24 2 21 872.579 779.830 277.171 97.987 o -24 4 1 5.124 141.252 218.092 349.597 o -24 4 2 1765.630 1445.440 256.377 63.979 o -24 4 3 807.742 658.019 245.778 114.544 o -24 4 4 4489.510 4794.530 419.205 23.291 o -24 4 5 314.311 54.202 281.108 172.169 o -24 4 6 1186.330 902.967 262.573 85.972 o -24 4 7 201.687 -137.897 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48.499 o -16 4 7 2212.270 1563.160 153.573 62.890 o -16 4 8 209.538 92.924 152.181 405.486 o -16 4 9 0.017 11.084 160.552 726.585 o -16 4 10 702.274 419.901 151.254 176.485 o -16 4 11 1260.920 1076.120 158.215 98.785 o -16 4 12 1117.340 1335.330 169.342 97.605 o -16 4 13 7096.960 7216.590 310.202 17.398 o -16 4 14 93.333 577.268 186.550 270.815 o -16 4 15 1908.880 1934.250 227.415 59.538 o -16 4 16 4041.810 3675.720 337.110 28.776 o -16 4 17 8.311 -157.645 316.671 189.069 o -16 4 18 362.112 477.289 246.603 163.245 o -16 4 19 192.121 1.223 248.173 239.947 o -16 4 20 809.865 1014.550 267.488 98.066 o -16 4 21 2762.790 2335.830 380.120 37.288 o -16 4 22 1411.040 1447.610 397.699 53.373 o -16 4 23 1490.560 1832.030 397.859 49.816 o -16 4 24 948.805 885.479 403.758 65.151 o -16 4 25 504.476 505.930 411.876 79.434 o -16 6 1 2500.750 2264.970 265.414 46.543 o -16 6 2 2185.380 2480.750 267.611 48.708 o -16 6 3 665.941 577.700 254.859 123.811 o -16 6 4 5501.560 5269.250 448.850 19.840 o -16 6 5 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279.410 236.732 o -16 8 6 1035.290 591.211 356.679 75.883 o -16 8 7 473.639 518.050 391.302 86.186 o -16 8 8 4447.130 3861.640 540.088 21.500 o -16 8 9 455.344 909.972 421.231 72.749 o -16 8 10 3971.130 3173.980 382.179 28.676 o -16 8 11 31.668 798.747 323.894 131.542 o -16 8 12 2180.580 2027.820 339.425 46.128 o -16 8 13 269.457 137.845 338.216 130.814 o -16 8 14 759.904 867.686 389.922 72.436 o -16 8 15 13.245 -283.358 406.376 114.839 o -16 8 16 144.648 961.533 555.918 51.980 o -16 8 17 6.403 -214.347 967.750 20.389 o -16 8 18 2.394 -470.050 807.994 29.257 o -16 10 1 503.560 1342.760 547.326 46.655 o -16 10 2 1107.890 1337.240 540.833 41.647 o -16 10 3 0.177 176.587 535.226 64.825 o -16 10 4 377.094 473.575 544.945 53.910 o -16 10 5 54.217 654.616 543.790 57.652 o -16 10 6 534.770 990.830 556.681 47.025 o -16 10 7 0.635 1025.240 577.806 50.031 o -16 10 8 2437.070 2413.520 593.907 27.540 o -15 1 1 20921.500 19445.200 324.433 6.426 o -15 1 2 6541.170 5588.680 157.708 21.261 o -15 1 3 42334.900 38652.900 591.266 3.121 o -15 1 4 1299.080 1223.920 90.461 102.143 o -15 1 5 13711.300 14598.100 274.931 9.356 o -15 1 6 1581.320 1419.690 106.069 84.653 o -15 1 7 3763.500 3948.650 170.723 33.745 o -15 1 8 3743.020 3744.170 172.652 34.403 o -15 1 9 1016.260 875.101 105.970 129.706 o -15 1 10 835.088 905.661 114.710 142.898 o -15 1 11 11139.900 10791.500 260.192 11.828 o -15 1 12 821.612 559.453 123.399 161.492 o -15 1 13 12854.500 12891.500 352.833 9.895 o -15 1 14 1442.230 1271.290 162.317 86.519 o -15 1 15 2039.990 2064.840 176.086 59.973 o -15 1 16 116.777 101.720 145.836 516.973 o -15 1 17 3549.070 3238.340 272.118 34.254 o -15 1 18 823.273 828.609 163.358 134.060 o -15 1 19 11300.500 11429.700 335.579 11.204 o -15 1 20 749.308 716.665 197.723 133.829 o -15 1 21 13499.500 14267.600 443.248 8.980 o -15 1 22 11.970 -34.651 191.067 507.799 o -15 1 23 2902.710 3467.780 257.193 38.203 o -15 1 24 55.559 58.361 205.975 379.430 o -15 1 25 1084.850 1177.840 222.847 92.604 o -15 1 26 97.540 33.825 267.670 231.994 o -15 1 27 155.690 284.052 278.353 181.372 o -15 1 28 233.830 235.602 375.522 109.855 o -15 3 1 3623.030 3292.640 237.627 34.760 o -15 3 2 1768.670 1558.620 112.982 76.044 o -15 3 3 8823.050 8386.410 249.774 14.919 o -15 3 4 2623.500 2911.790 191.737 45.645 o -15 3 5 9317.500 9705.190 276.410 13.621 o -15 3 6 2996.830 4116.500 229.450 36.338 o -15 3 7 13089.600 12274.500 323.492 10.033 o -15 3 8 2254.860 1682.090 190.096 58.625 o -15 3 9 3374.510 4117.940 260.132 33.157 o -15 3 10 4.403 79.442 127.611 935.943 o -15 3 11 6802.170 7429.580 259.964 18.163 o -15 3 12 18496.700 20427.500 401.010 6.708 o -15 3 13 15186.100 16993.700 371.982 8.113 o -15 3 14 31880.100 33032.100 669.988 3.838 o -15 3 15 30975.500 35376.500 932.501 3.522 o -15 3 16 972.248 1763.750 211.237 87.578 o -15 3 17 15603.600 16780.100 473.891 7.734 o -15 3 18 5718.180 6354.820 379.256 19.567 o -15 3 19 4279.820 4453.650 382.376 25.299 o -15 3 20 1344.700 1099.930 241.376 81.097 o -15 3 21 2925.280 3285.050 269.888 38.184 o -15 3 22 49.309 179.999 334.391 153.032 o -15 3 23 4097.130 4403.110 391.224 25.729 o -15 3 24 6.259 -55.300 457.761 90.929 o -15 3 25 3312.100 3231.670 528.422 25.803 o -15 3 26 92.631 252.294 367.984 122.567 o -15 3 27 1796.150 2003.330 398.053 45.457 o -15 5 1 1126.380 827.823 201.412 103.426 o -15 5 2 2813.450 2136.710 219.664 46.421 o -15 5 3 520.700 650.714 213.951 152.895 o -15 5 4 10652.200 9637.670 442.162 11.625 o -15 5 5 2455.720 2048.710 393.244 39.774 o -15 5 6 7690.530 7825.240 457.607 14.749 o -15 5 7 6569.570 7500.290 454.535 16.295 o -15 5 8 2426.290 2497.590 192.261 50.155 o -15 5 9 2810.880 2863.920 234.135 42.276 o -15 5 10 14.223 398.359 166.018 401.941 o -15 5 11 366.156 506.853 172.263 217.945 o -15 5 12 150.736 505.755 181.427 270.275 o -15 5 13 1555.290 1484.350 192.824 75.752 o -15 5 14 37.584 461.448 193.715 305.030 o -15 5 15 3840.900 4990.960 298.046 28.019 o -15 5 16 567.060 560.914 334.235 100.015 o -15 5 17 2354.200 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24.145 o -15 7 16 2.171 504.447 339.703 137.254 o -15 7 17 4952.920 3771.500 397.236 23.946 o -15 7 18 611.785 628.325 426.782 71.079 o -15 7 19 3615.680 2861.080 463.905 27.790 o -15 7 20 44.046 350.855 451.161 85.265 o -15 7 21 2156.610 1772.270 461.889 38.356 o -15 9 1 329.116 857.294 462.703 67.037 o -15 9 2 83.818 381.751 461.629 80.008 o -15 9 3 908.744 1163.020 477.911 51.937 o -15 9 4 20.162 169.698 516.133 69.173 o -15 9 5 79.573 -93.585 479.965 80.344 o -15 9 6 54.334 576.227 494.129 69.174 o -15 9 7 411.786 298.032 689.714 36.174 o -15 9 8 9.081 575.278 513.739 65.502 o -15 9 9 1093.790 1512.610 800.160 23.489 o -15 9 10 1095.310 1511.860 537.637 41.327 o -15 9 11 2061.550 2988.890 552.716 29.932 o -15 9 12 764.579 1071.530 547.326 45.355 o -15 9 13 391.164 1086.940 588.481 44.046 o -15 9 14 560.838 711.805 589.656 44.076 o -15 9 15 334.109 769.486 601.646 44.511 o -14 0 2 22953.800 23969.000 594.475 5.273 o -14 0 4 16276.400 15404.300 388.566 7.976 o -14 0 6 496.543 808.432 204.303 151.579 o -14 0 8 8958.280 8614.640 612.908 11.814 o -14 0 10 297.166 185.418 147.531 327.970 o -14 0 12 28368.900 29455.500 692.900 4.233 o -14 0 14 11645.200 12770.800 417.031 10.264 o -14 0 16 417.602 929.303 208.808 151.424 o -14 0 18 6033.200 5997.200 485.411 17.675 o -14 0 20 385.983 220.044 235.716 187.344 o -14 0 22 212.745 331.106 267.698 178.450 o -14 0 24 12.422 35.770 288.420 222.117 o -14 0 26 466.085 182.956 313.180 127.151 o -14 0 28 67.121 -129.033 497.700 75.228 o -14 2 1 4855.510 4224.730 178.925 27.925 o -14 2 2 27214.900 23090.300 441.794 4.998 o -14 2 3 8300.900 7107.460 219.799 16.501 o -14 2 4 9105.510 8586.640 239.451 14.569 o -14 2 5 1367.980 1142.530 137.504 95.332 o -14 2 6 7810.700 7844.840 242.238 16.515 o -14 2 7 147.736 120.037 112.384 595.672 o -14 2 8 6297.930 6863.900 245.834 19.674 o -14 2 9 103.151 2.873 123.228 765.056 o -14 2 10 8962.700 9211.100 235.467 14.415 o -14 2 11 1003.650 1336.290 106.396 113.865 o -14 2 12 22225.500 22952.200 362.900 5.814 o -14 2 13 93.254 243.881 108.397 599.102 o -14 2 14 34952.400 36453.000 599.009 3.580 o -14 2 15 1178.510 1230.120 148.376 100.617 o -14 2 16 36431.800 37213.500 623.601 3.449 o -14 2 17 1299.020 1495.650 166.055 87.181 o -14 2 18 11791.300 11827.900 335.482 10.796 o -14 2 19 2296.230 2191.640 187.567 54.176 o -14 2 20 5783.650 5627.370 310.318 21.206 o -14 2 21 402.368 438.842 192.121 200.891 o -14 2 22 4849.420 5783.970 379.144 22.003 o -14 2 23 578.492 368.556 231.473 152.884 o -14 2 24 4973.470 5799.520 411.378 21.085 o -14 2 25 1929.060 2353.670 287.802 51.150 o -14 2 26 2034.270 2614.360 300.505 47.404 o -14 2 27 517.685 488.146 289.196 123.322 o -14 2 28 3175.830 3396.130 439.328 29.431 o -14 4 1 1741.400 1076.760 139.408 82.065 o -14 4 2 6229.310 5499.010 215.975 21.539 o -14 4 3 1356.640 948.703 112.623 103.804 o -14 4 4 947.557 800.391 115.517 136.970 o -14 4 5 1375.620 900.082 124.788 102.473 o -14 4 6 5484.040 5383.070 254.704 23.017 o -14 4 7 117.779 123.947 134.701 546.388 o -14 4 8 10764.900 10402.800 328.412 11.924 o -14 4 9 304.656 609.509 134.627 254.194 o -14 4 10 8129.750 8703.120 278.390 15.337 o -14 4 11 1634.550 1308.610 153.276 80.371 o -14 4 12 557.271 865.874 158.445 162.211 o -14 4 13 9076.770 9213.900 312.836 13.859 o -14 4 14 87.959 363.132 169.253 354.657 o -14 4 15 1951.750 2295.230 189.048 58.638 o -14 4 16 3225.020 3428.400 473.607 27.827 o -14 4 17 35.044 119.884 222.008 328.421 o -14 4 18 1460.350 1571.120 242.541 71.017 o -14 4 19 313.211 554.081 325.465 118.548 o -14 4 20 2283.450 2135.940 354.968 43.454 o -14 4 21 1663.220 1705.090 357.990 52.544 o -14 4 22 510.309 106.707 353.550 107.489 o -14 4 23 66.953 -89.725 371.943 132.129 o -14 4 24 132.453 40.326 388.273 115.771 o -14 4 25 21.658 -113.672 500.772 75.582 o -14 4 26 1681.240 1643.330 534.566 36.742 o -14 6 1 2731.040 2090.910 251.769 45.834 o -14 6 2 1720.180 1816.630 258.067 61.117 o -14 6 3 4294.110 4696.540 410.040 24.190 o -14 6 4 7965.740 7868.140 470.938 14.306 o -14 6 5 1471.330 1763.840 221.612 70.929 o -14 6 6 10380.900 10982.300 498.779 11.016 o -14 6 7 2172.540 2121.250 236.763 53.269 o -14 6 8 14721.700 15687.900 479.595 8.158 o -14 6 9 866.876 1698.810 243.919 86.793 o -14 6 10 9650.900 10115.900 431.051 12.228 o -14 6 11 7.287 960.216 253.556 173.839 o -14 6 12 9521.160 9278.690 450.083 12.504 o -14 6 13 886.301 1525.650 271.328 83.810 o -14 6 14 7036.570 7551.600 440.937 15.837 o -14 6 15 569.267 1180.660 296.198 97.349 o -14 6 16 7463.760 7080.900 470.158 15.273 o -14 6 17 0.803 160.991 323.065 170.628 o -14 6 18 2978.760 2645.270 579.114 25.890 o -14 6 19 367.466 473.186 398.778 88.637 o -14 6 20 2800.960 2614.980 485.411 30.809 o -14 6 21 3.960 98.495 416.023 107.310 o -14 6 22 3222.960 2724.740 715.828 20.292 o -14 6 23 29.346 40.113 442.010 95.537 o -14 6 24 3766.200 3116.010 588.330 22.625 o -14 8 1 186.088 1462.130 486.483 59.244 o -14 8 2 2104.640 3044.970 288.714 45.185 o -14 8 3 602.368 1159.760 276.624 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950.471 572.421 40.455 o -14 10 9 506.603 1145.770 580.234 43.652 o -14 10 10 1498.090 2620.900 599.567 30.701 o -14 10 11 2297.240 2554.390 642.902 25.548 o -13 1 1 4586.010 4605.440 138.896 28.771 o -13 1 2 2695.000 3031.650 125.246 46.622 o -13 1 3 2947.970 2379.490 124.845 47.425 o -13 1 4 6472.790 6015.650 158.994 20.935 o -13 1 5 2510.420 2077.810 127.266 54.839 o -13 1 6 11168.200 11397.600 248.768 11.646 o -13 1 7 19996.500 19876.100 453.104 6.354 o -13 1 8 2403.130 2861.120 157.465 49.805 o -13 1 9 2697.610 3089.560 166.880 44.963 o -13 1 10 1.393 58.721 102.207 1433.940 o -13 1 11 4897.590 5522.210 175.527 25.555 o -13 1 12 434.945 482.555 98.857 261.493 o -13 1 13 10076.600 10186.000 303.110 12.639 o -13 1 14 4099.390 4240.680 217.177 30.360 o -13 1 15 29779.300 30254.200 592.266 4.196 o -13 1 16 3192.630 2686.260 177.375 41.899 o -13 1 17 1490.430 1966.140 159.031 74.400 o -13 1 18 189.528 -6.338 151.950 467.975 o -13 1 19 520.969 681.119 181.705 168.110 o -13 1 20 422.389 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16 49.141 360.326 608.864 48.720 o -11 9 17 884.995 348.956 585.311 43.252 o -11 9 18 159.800 355.783 622.364 45.608 o -11 11 1 2363.130 1409.380 713.013 24.018 o -11 11 2 272.122 1042.920 904.751 21.400 o -11 11 3 2612.540 2733.170 598.623 26.145 o -11 11 4 2.044 1457.270 595.250 45.201 o -11 11 5 2192.870 2460.110 598.192 28.172 o -11 11 6 216.558 2325.380 610.175 38.106 o -10 0 2 12586.500 13757.200 396.163 9.655 o -10 0 4 20014.100 20474.000 875.429 5.311 o -10 0 6 43804.400 47145.300 1863.150 1.954 o -10 0 8 14504.900 15798.500 671.280 7.500 o -10 0 10 11307.300 10540.200 385.248 11.239 o -10 0 12 18770.000 18104.400 469.221 6.765 o -10 0 14 7723.000 7219.110 430.111 15.338 o -10 0 16 3530.150 4063.730 305.937 31.108 o -10 0 18 13465.300 12292.100 505.380 9.137 o -10 0 20 3688.890 2957.590 339.480 31.901 o -10 0 22 16385.900 15756.100 550.440 7.423 o -10 0 24 16007.300 16373.400 820.283 6.505 o -10 0 26 1636.360 1333.340 488.483 42.069 o -10 0 28 790.879 642.094 519.205 51.136 o 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71.188 181.430 489.636 o -8 6 8 930.762 1127.580 161.249 115.175 o -8 6 9 3682.630 3706.670 244.503 33.059 o -8 6 10 1624.900 1830.900 213.249 67.454 o -8 6 11 7370.230 7946.220 372.984 15.911 o -8 6 12 3914.140 4629.880 330.354 27.604 o -8 6 13 4496.330 5346.680 377.433 23.486 o -8 6 14 6018.410 5984.810 398.286 19.068 o -8 6 15 1061.700 1132.790 250.293 88.853 o -8 6 16 2003.560 1844.140 270.613 55.051 o -8 6 17 426.455 454.623 274.599 139.877 o -8 6 18 7989.910 7772.470 468.559 14.353 o -8 6 19 2095.710 2646.290 364.570 42.186 o -8 6 20 10621.800 9297.180 544.901 11.068 o -8 6 21 18.911 1088.380 370.917 100.412 o -8 6 22 6582.580 6445.940 606.436 14.863 o -8 6 23 355.652 312.939 395.905 93.353 o -8 8 1 91.097 2167.520 373.348 76.625 o -8 8 2 8830.300 10414.500 512.714 12.117 o -8 8 3 1809.090 2351.670 326.190 49.526 o -8 8 4 1924.930 2755.000 322.889 46.222 o -8 8 5 2588.080 2121.820 390.578 38.670 o -8 8 6 71.618 1600.240 398.107 79.584 o -8 8 7 4610.770 4128.420 506.763 21.673 o 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5 14 1420.970 1315.860 212.700 79.668 o 11 5 15 2219.340 2585.430 307.476 45.141 o 11 5 16 1961.480 1918.750 314.027 51.361 o 11 5 17 1617.060 1780.640 325.102 56.133 o 11 5 18 491.246 1053.380 744.860 29.391 o 11 5 19 3536.470 6930.320 725.044 16.178 o 11 5 20 8.125 -282.644 697.394 39.225 o 11 5 21 3694.850 3388.350 780.344 17.162 o 11 5 22 66.047 1998.450 1645.020 6.810 o 11 5 23 1733.850 4694.370 2210.310 3.627 o 11 7 1 3494.970 10478.400 577.578 16.598 o 11 7 3 2.704 245.778 445.472 90.899 o 11 7 4 433.149 774.200 463.905 65.438 o 11 7 5 18.445 187.405 463.905 84.655 o 11 7 6 509.657 1422.780 350.080 80.672 o 11 7 7 3186.680 4122.610 549.928 24.075 o 11 7 8 1645.270 1824.590 534.566 36.384 o 11 7 9 2337.080 2893.730 568.361 28.214 o 11 7 10 2630.380 4152.360 714.138 20.101 o 11 7 11 4012.110 4242.600 900.007 13.805 o 11 7 12 712.826 1205.480 341.017 79.801 o 11 7 13 6644.650 5963.250 507.895 16.486 o 11 7 14 322.426 621.711 355.431 102.943 o 11 7 15 2389.810 2215.410 388.923 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675.889 35.276 o 13 9 9 2748.430 3240.890 740.405 19.963 o 13 9 10 198.230 6487.920 734.261 22.183 o 13 9 11 3239.430 3744.730 795.705 17.188 o 13 9 12 53.382 1997.150 428.421 67.753 o 13 9 13 511.402 1685.750 714.138 30.007 o 14 0 0 20995.800 23571.100 532.182 5.701 o 14 0 2 21213.200 18395.900 628.269 5.895 o 14 0 4 558.683 564.384 113.292 208.722 o 14 0 6 1799.140 1474.980 138.765 74.436 o 14 0 8 17284.000 18904.500 491.755 6.962 o 14 0 10 647.391 717.454 168.712 155.799 o 14 0 12 4065.460 5328.530 373.160 24.841 o 14 0 14 10571.400 12659.400 841.789 8.342 o 14 0 16 16517.000 17989.100 1001.540 5.635 o 14 0 18 4721.980 4767.470 602.155 18.592 o 14 0 20 1670.750 1612.610 574.505 34.003 o 14 0 22 2116.060 2386.810 639.022 26.607 o 14 0 24 1502.100 1695.560 651.311 29.662 o 14 2 0 25854.200 24432.300 459.013 5.063 o 14 2 1 255.075 33.409 82.566 592.349 o 14 2 2 21655.800 20378.700 397.929 6.087 o 14 2 3 4315.180 3966.270 179.638 30.728 o 14 2 4 12966.500 12417.800 241.967 10.309 o 14 2 5 194.248 231.462 81.975 534.692 o 14 2 6 13471.800 14107.400 273.273 9.573 o 14 2 7 4480.870 4175.270 210.544 28.987 o 14 2 8 7618.680 7977.580 391.406 15.413 o 14 2 9 2940.500 3633.340 236.261 38.130 o 14 2 10 1248.340 1412.170 139.343 94.423 o 14 2 11 255.949 712.323 153.429 236.369 o 14 2 12 1108.660 1435.990 206.519 89.440 o 14 2 13 1441.030 2052.200 293.397 60.272 o 14 2 14 7173.550 8345.660 662.355 12.732 o 14 2 15 1705.960 2971.500 732.725 22.865 o 14 2 16 6878.570 9091.650 1125.970 8.175 o 14 2 17 2345.640 2744.440 617.516 26.198 o 14 2 18 1207.650 964.449 399.389 60.144 o 14 2 19 122.354 -218.335 493.092 75.050 o 14 2 20 34.820 -154.801 414.858 108.955 o 14 2 21 301.695 -288.883 426.870 90.788 o 14 2 22 604.476 12.744 439.004 76.458 o 14 2 23 26.831 -847.146 440.594 97.171 o 14 2 24 413.766 -504.333 456.820 77.227 o 14 4 0 10919.300 9672.080 256.885 12.401 o 14 4 1 293.035 289.456 107.738 363.368 o 14 4 2 12769.400 11243.800 298.833 10.552 o 14 4 3 5183.540 4464.770 196.880 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3 4 3754.630 3323.340 194.032 35.083 o 15 3 5 5008.100 4869.970 219.458 25.652 o 15 3 6 7685.940 6518.150 244.167 17.625 o 15 3 7 3345.610 3565.250 218.215 36.213 o 15 3 8 823.912 537.888 120.736 163.488 o 15 3 9 348.213 894.105 133.624 207.022 o 15 3 10 1614.760 1828.070 154.320 73.343 o 15 3 11 5219.500 5595.330 502.158 19.058 o 15 3 12 579.276 732.167 157.965 168.432 o 15 3 13 4403.760 4716.570 295.004 26.538 o 15 3 14 27.972 295.708 168.246 426.836 o 15 3 15 2300.890 2591.040 299.411 44.823 o 15 3 16 265.366 1173.110 684.117 34.882 o 15 3 17 2766.020 2744.850 310.999 39.470 o 15 3 18 488.646 1130.080 498.735 55.006 o 15 3 19 1100.080 1650.610 661.910 30.900 o 15 3 20 881.161 1284.480 449.433 55.450 o 15 3 21 948.036 1913.630 638.868 32.581 o 15 3 22 251.424 51.359 705.075 36.529 o 15 3 23 322.164 -24.308 493.413 69.833 o 15 5 0 783.648 574.572 188.633 140.674 o 15 5 1 3006.980 2118.840 205.166 45.200 o 15 5 2 137.924 189.454 181.007 350.330 o 15 5 3 3042.450 2630.540 294.933 38.609 o 15 5 4 918.099 797.929 205.630 115.405 o 15 5 5 3393.850 2611.620 327.192 34.933 o 15 5 6 67.840 52.228 254.994 258.846 o 15 5 7 931.206 943.622 224.684 105.094 o 15 5 8 9627.260 8719.310 468.695 12.497 o 15 5 9 5.707 406.440 241.802 244.886 o 15 5 10 1150.670 498.813 254.945 97.461 o 15 5 11 4720.460 5426.410 434.413 21.602 o 15 5 12 1659.730 1606.730 319.357 57.458 o 15 5 13 7625.870 8410.840 561.740 13.427 o 15 5 14 1611.560 2003.500 330.246 54.024 o 15 5 15 2682.890 2719.080 355.579 37.849 o 15 5 16 1090.670 1423.780 353.108 65.121 o 15 5 17 841.343 833.695 355.431 78.275 o 15 5 18 5.266 -3.361 362.402 144.940 o 15 5 19 1233.310 816.904 383.767 63.489 o 15 5 20 72.566 20.403 390.678 119.139 o 15 5 21 2232.000 2530.180 438.415 36.776 o 15 7 0 19.491 579.952 445.472 84.020 o 15 7 1 1617.900 2684.040 333.336 49.223 o 15 7 2 1075.270 1911.820 477.577 45.688 o 15 7 3 6547.970 8617.310 918.441 10.274 o 15 7 4 0.974 1879.360 440.710 67.690 o 15 7 5 13878.600 13504.200 817.057 7.353 o 15 7 6 101.544 1141.070 286.980 131.532 o 15 7 7 2546.810 2769.690 323.124 40.445 o 15 7 8 168.622 937.956 314.145 120.650 o 15 7 9 4123.220 3729.470 362.496 27.616 o 15 7 10 446.107 964.473 339.846 94.407 o 15 7 11 735.357 817.006 357.477 81.356 o 15 7 12 48.250 474.865 367.138 118.287 o 15 7 13 1605.060 1349.330 391.886 52.068 o 15 7 14 213.345 495.845 392.912 96.718 o 15 7 15 183.716 -4.147 409.387 103.397 o 15 7 16 25.833 21.841 568.361 58.526 o 15 7 17 471.141 456.942 442.877 73.032 o 15 9 0 16.512 729.653 464.891 75.876 o 15 9 1 662.859 768.099 462.168 61.321 o 15 9 2 0.292 375.559 463.496 82.205 o 15 9 3 105.941 1739.480 1007.530 17.269 o 15 9 4 1317.130 4602.400 2159.460 3.820 o 15 9 5 937.378 6334.310 703.539 21.733 o 15 9 6 642.535 1790.800 678.961 31.585 o 15 9 7 4337.380 4113.400 734.261 16.795 o 15 9 8 206.512 1351.780 712.755 32.351 o 15 9 9 4369.920 3827.680 771.128 16.154 o 15 9 10 31.390 1321.060 752.694 30.266 o 15 9 11 1146.700 2161.850 537.485 38.414 o 16 0 0 11797.600 9861.860 313.367 11.482 o 16 0 2 7482.060 7268.620 251.744 17.309 o 16 0 4 3080.550 2952.600 209.425 40.619 o 16 0 6 2341.470 2566.890 229.179 48.764 o 16 0 8 1058.740 1415.720 162.378 99.659 o 16 0 10 20414.700 20762.100 574.688 5.947 o 16 0 12 5374.020 5694.950 399.220 20.569 o 16 0 14 5292.550 6217.390 452.672 19.275 o 16 0 16 6492.070 7073.350 597.547 14.746 o 16 0 18 3067.190 3744.730 620.589 22.546 o 16 0 20 676.972 937.027 592.939 41.646 o 16 0 22 147.962 -1106.000 605.228 50.262 o 16 2 0 25351.200 22714.500 438.916 5.266 o 16 2 1 122.312 179.038 90.571 681.637 o 16 2 2 15839.400 13236.700 299.905 8.716 o 16 2 3 1184.260 1255.260 95.132 106.953 o 16 2 4 1402.770 1268.060 103.764 94.863 o 16 2 5 72.836 226.014 87.742 761.420 o 16 2 6 71.055 100.136 91.630 968.253 o 16 2 7 14.855 262.315 99.721 809.232 o 16 2 8 2448.780 3114.780 183.318 46.763 o 16 2 9 943.724 1277.630 181.645 105.491 o 16 2 10 2527.150 3893.470 256.186 39.445 o 16 2 11 6493.610 8450.500 392.397 16.510 o 16 2 12 7693.190 8906.430 495.115 13.825 o 16 2 13 871.966 927.836 195.962 116.903 o 16 2 14 10320.200 11929.000 482.903 10.872 o 16 2 15 35.810 233.137 173.228 431.593 o 16 2 16 4508.530 5551.720 349.080 23.774 o 16 2 17 1.776 313.528 192.679 367.691 o 16 2 18 533.984 273.274 256.596 148.562 o 16 2 19 90.787 -315.108 265.733 241.519 o 16 2 20 41.343 -635.477 437.700 97.759 o 16 2 21 4.816 -414.307 451.606 93.479 o 16 2 22 256.136 -684.973 452.908 83.400 o 16 2 23 109.932 -694.894 466.821 83.725 o 16 4 0 371.879 225.917 114.025 327.266 o 16 4 1 733.271 580.985 103.356 179.393 o 16 4 2 2966.670 2792.530 194.835 42.808 o 16 4 3 70.324 190.154 105.762 716.489 o 16 4 4 4364.900 4480.540 222.909 28.605 o 16 4 5 1283.180 1138.390 134.937 99.726 o 16 4 6 1973.700 2150.670 271.892 53.175 o 16 4 7 2010.190 1876.910 218.656 59.007 o 16 4 8 1456.780 1559.990 223.309 73.705 o 16 4 9 44.877 1079.310 224.684 181.632 o 16 4 10 636.199 714.803 236.561 128.266 o 16 4 11 1.731 -104.350 233.543 349.280 o 16 4 12 6916.420 7150.000 490.773 15.625 o 16 4 13 279.219 210.676 260.840 183.663 o 16 4 14 6102.330 6758.530 523.727 16.446 o 16 4 15 0.750 72.791 287.500 221.832 o 16 4 16 1434.540 1399.040 318.559 63.429 o 16 4 17 259.863 830.475 324.860 113.244 o 16 4 18 463.972 456.110 329.161 110.367 o 16 4 19 895.082 721.581 354.517 78.554 o 16 4 20 1827.140 1859.510 440.710 42.246 o 16 4 21 179.450 86.956 493.092 72.374 o 16 6 0 1449.510 1131.330 243.621 77.052 o 16 6 1 2.852 -27.394 284.180 235.816 o 16 6 2 2653.250 2010.740 251.187 47.114 o 16 6 3 0.175 545.516 237.210 233.537 o 16 6 4 12481.400 11276.400 503.834 9.799 o 16 6 5 1361.850 2339.410 270.434 61.617 o 16 6 6 16683.500 18329.500 1099.860 5.265 o 16 6 7 3197.570 4141.710 631.188 21.432 o 16 6 8 6556.330 7009.730 510.733 15.888 o 16 6 9 1694.920 1896.420 306.891 55.936 o 16 6 10 3577.550 3867.880 355.186 29.760 o 16 6 11 18.618 225.622 322.772 164.032 o 16 6 12 1113.440 1071.900 348.878 69.203 o 16 6 13 166.659 148.610 352.234 130.313 o 16 6 14 764.451 1051.490 374.441 73.215 o 16 6 15 773.299 535.514 387.594 77.146 o 16 6 16 269.808 258.289 398.375 97.463 o 16 6 17 14.333 -215.983 406.930 114.459 o 16 6 18 708.203 488.036 428.922 69.962 o 16 6 19 30.332 291.562 438.129 91.666 o 16 8 0 1651.950 1650.300 422.277 46.582 o 16 8 1 729.816 1089.690 474.658 55.445 o 16 8 2 2132.380 2589.580 611.372 27.509 o 16 8 3 107.657 1461.150 448.391 68.358 o 16 8 4 3826.800 3581.900 617.516 21.062 o 16 8 5 514.613 1939.350 344.591 74.151 o 16 8 6 1033.820 1636.620 342.537 65.729 o 16 8 7 1.260 -141.322 608.300 51.620 o 16 8 8 870.240 1601.520 358.563 67.047 o 16 8 9 782.726 1531.930 382.338 65.627 o 16 8 10 2580.530 3402.110 410.834 33.547 o 16 8 11 655.902 1500.390 401.816 65.196 o 16 8 12 535.413 898.510 414.883 72.294 o 16 8 13 956.550 1028.870 432.267 58.874 o 16 8 14 15.744 -264.063 422.292 106.266 o 16 10 0 1502.160 1843.600 548.138 36.233 o 16 10 1 598.035 1408.670 580.496 41.638 o 16 10 2 3525.740 3898.930 540.912 23.733 o 16 10 3 1713.190 2263.430 546.275 33.835 o 16 10 4 2467.530 3115.210 547.596 28.239 o 17 1 0 37.719 37.861 79.259 1649.360 o 17 1 1 11074.600 9532.250 205.243 12.530 o 17 1 2 0.093 159.380 77.031 1425.710 o 17 1 3 2055.200 2305.480 143.130 59.568 o 17 1 4 4505.930 3696.080 157.861 30.834 o 17 1 5 3.393 58.276 87.209 1794.000 o 17 1 6 4228.130 4139.120 182.694 30.676 o 17 1 7 58.769 86.936 99.817 978.195 o 17 1 8 4778.200 4579.940 210.694 27.064 o 17 1 9 16.676 91.371 115.370 997.892 o 17 1 10 205.668 438.150 127.544 341.047 o 17 1 11 15181.700 17469.100 386.945 8.000 o 17 1 12 2547.500 2424.440 170.921 50.132 o 17 1 13 13079.800 14153.300 383.726 9.394 o 17 1 14 694.320 618.535 173.005 154.252 o 17 1 15 3602.750 3904.370 463.347 26.008 o 17 1 16 58.020 -70.298 187.290 471.683 o 17 1 17 2.560 -371.502 245.664 315.348 o 17 1 18 18.976 -31.017 204.815 436.979 o 17 1 19 153.211 74.016 212.119 304.256 o 17 1 20 17.656 -127.636 281.294 236.535 o 17 1 21 1487.700 1761.300 305.545 60.649 o 17 1 22 146.130 -359.304 457.191 85.797 o 17 1 23 569.767 59.205 464.830 70.203 o 17 3 0 11981.000 11083.700 283.420 11.105 o 17 3 1 2886.660 3059.560 193.324 42.388 o 17 3 2 4522.500 4242.480 312.740 26.549 o 17 3 3 2466.350 2474.270 181.825 50.319 o 17 3 4 3.047 11.369 105.703 1593.530 o 17 3 5 2636.650 2024.270 236.794 48.055 o 17 3 6 403.742 420.952 121.161 264.742 o 17 3 7 6453.910 6113.390 264.068 19.904 o 17 3 8 286.059 176.407 128.694 370.333 o 17 3 9 12427.000 13219.900 365.718 9.974 o 17 3 10 4046.270 4258.880 284.791 28.987 o 17 3 11 2169.870 2209.470 399.196 41.014 o 17 3 12 103.412 165.752 164.708 428.738 o 17 3 13 5604.960 6391.810 362.387 20.005 o 17 3 14 487.320 415.107 186.116 191.681 o 17 3 15 3157.900 3237.570 374.317 32.538 o 17 3 16 444.060 685.301 209.250 162.719 o 17 3 17 1152.640 1351.120 221.384 86.797 o 17 3 18 3813.710 3829.180 495.586 24.440 o 17 3 19 471.273 374.677 315.397 118.587 o 17 3 20 2198.710 2390.360 355.645 43.018 o 17 3 21 716.270 89.623 338.670 102.761 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127.877 350.930 119.193 o 22 6 0 6868.510 7224.620 595.857 14.301 o 22 6 1 165.145 1008.960 390.172 88.906 o 22 6 2 8041.300 8952.380 878.655 9.830 o 22 6 3 3319.760 3403.740 525.350 25.612 o 22 6 4 3138.750 3511.940 715.828 19.686 o 22 6 5 312.816 408.139 293.806 141.845 o 22 6 6 479.442 439.472 305.688 120.253 o 22 6 7 282.666 617.336 320.281 120.984 o 22 6 8 956.338 785.111 331.308 80.954 o 22 6 9 261.832 634.117 348.393 108.833 o 22 6 10 2341.600 2467.090 378.284 39.995 o 22 6 11 48.034 285.061 374.461 120.886 o 22 6 12 1164.060 1163.060 400.413 59.023 o 22 8 0 1603.990 1167.420 366.043 56.403 o 22 8 1 63.876 -54.657 374.811 130.457 o 22 8 2 1505.360 1138.150 366.977 58.103 o 22 8 3 263.445 776.731 572.969 49.080 o 22 8 4 1064.860 1188.030 365.441 66.155 o 22 8 5 0.011 399.601 447.008 87.439 o 23 1 0 1184.710 886.918 134.673 112.040 o 23 1 1 946.859 980.081 133.941 125.343 o 23 1 2 3633.480 3344.060 243.323 34.377 o 23 1 3 74.121 142.891 124.209 657.654 o 23 1 4 245.472 222.141 126.842 386.296 o 23 1 5 2832.730 2504.560 159.155 46.866 o 23 1 6 5.281 64.085 137.731 850.586 o 23 1 7 975.152 1303.400 156.955 108.003 o 23 1 8 142.132 53.880 150.698 495.832 o 23 1 9 1107.880 1299.810 173.321 98.200 o 23 1 10 195.090 -4.612 165.533 418.445 o 23 1 11 294.463 431.750 179.771 238.580 o 23 1 12 144.879 99.425 187.651 357.629 o 23 1 13 302.287 330.862 198.253 229.973 o 23 1 14 162.425 66.375 211.374 303.341 o 23 1 15 202.237 291.961 225.182 229.374 o 23 1 16 4.134 -6.525 232.907 349.738 o 23 1 17 925.376 1417.700 259.000 86.831 o 23 3 0 1925.980 1620.430 169.770 67.057 o 23 3 1 6984.020 6172.120 298.494 18.520 o 23 3 2 3772.730 2987.620 375.417 30.142 o 23 3 3 6594.750 6325.280 283.281 19.231 o 23 3 4 423.385 390.137 139.367 247.141 o 23 3 5 3753.650 4237.650 284.496 30.299 o 23 3 6 10.559 -20.204 203.300 451.499 o 23 3 7 2225.550 2560.630 443.936 36.378 o 23 3 8 185.364 128.234 223.170 261.179 o 23 3 9 1939.540 2131.420 319.511 49.837 o 23 3 10 302.149 477.365 252.617 166.964 o 23 3 11 1994.310 2218.840 293.459 50.731 o 23 3 12 997.121 1004.140 285.650 86.097 o 23 3 13 1663.540 2044.500 315.391 54.456 o 23 3 14 1295.360 1485.880 317.287 65.556 o 23 3 15 217.918 365.362 319.613 136.822 o 23 3 16 239.440 618.849 333.103 117.703 o 23 5 0 35.888 142.665 236.247 290.165 o 23 5 1 3094.940 2377.190 388.636 34.615 o 23 5 2 921.166 1014.650 240.807 99.672 o 23 5 3 3322.410 3099.870 506.917 26.797 o 23 5 4 875.048 1233.490 261.442 91.866 o 23 5 5 1313.550 1527.540 264.239 72.302 o 23 5 6 123.213 201.832 255.844 221.056 o 23 5 7 59.358 -84.686 275.546 234.495 o 23 5 8 60.201 130.017 289.262 200.299 o 23 5 9 61.056 262.286 309.164 168.237 o 23 5 10 415.489 540.049 318.737 115.270 o 23 5 11 546.377 820.764 336.453 94.237 o 23 5 12 127.937 326.367 351.645 126.617 o 23 5 13 841.024 1229.830 383.034 67.517 o 23 7 0 2.279 905.263 751.004 31.499 o 23 7 1 4199.470 3747.040 709.683 17.822 o 23 7 2 221.223 488.513 317.496 132.345 o 23 7 3 1794.390 2177.430 689.714 25.627 o 23 7 4 216.829 642.689 323.776 123.108 o 23 7 5 166.042 357.700 349.512 123.717 o 23 7 6 530.876 637.294 370.903 88.016 o 23 7 7 1402.250 1203.950 371.271 58.711 o 23 7 8 17.612 278.427 586.794 53.222 o 24 0 0 4666.370 3723.220 430.111 24.003 o 24 0 2 1458.180 1185.880 239.633 76.608 o 24 0 4 623.303 448.544 215.055 152.145 o 24 0 6 139.395 6.144 221.200 306.868 o 24 0 8 2707.320 2478.980 298.005 41.697 o 24 0 10 1281.760 1545.020 307.222 66.651 o 24 0 12 1.447 52.228 304.150 200.943 o 24 0 14 93.876 61.444 331.800 156.932 o 24 0 16 546.087 586.794 377.883 86.311 o 24 2 0 7935.040 7222.900 313.306 16.207 o 24 2 1 570.531 416.506 141.649 205.539 o 24 2 2 5106.470 5107.830 272.881 24.140 o 24 2 3 1019.300 978.446 144.286 117.930 o 24 2 4 4582.810 4792.980 275.082 26.212 o 24 2 5 105.171 75.636 139.939 579.579 o 24 2 6 3987.030 4531.460 285.171 28.663 o 24 2 7 2095.340 2444.250 182.108 55.594 o 24 2 8 3045.230 3647.460 316.922 34.354 o 24 2 9 500.060 510.522 170.379 191.589 o 24 2 10 2406.950 2527.740 299.697 44.085 o 24 2 11 16.168 64.832 187.253 482.366 o 24 2 12 2562.370 5292.940 500.772 25.879 o 24 2 13 1.556 -24.071 203.894 458.002 o 24 2 14 806.922 980.052 226.198 110.725 o 24 2 15 5.174 79.606 223.381 353.122 o 24 2 16 1180.160 1227.640 371.585 62.442 o 24 4 0 646.400 646.970 284.180 111.384 o 24 4 1 1681.750 1618.940 368.513 51.782 o 24 4 2 220.023 230.742 238.097 216.919 o 24 4 3 1549.440 1338.620 265.594 68.676 o 24 4 4 1970.090 1651.770 251.769 58.773 o 24 4 5 149.979 54.323 213.802 306.733 o 24 4 6 84.587 49.277 225.565 312.701 o 24 4 7 201.920 192.446 245.166 217.093 o 24 4 8 93.434 -55.522 249.827 268.511 o 24 4 9 711.096 849.032 276.788 104.463 o 24 4 10 7.947 82.497 278.669 232.273 o 24 4 11 345.690 221.011 294.024 147.943 o 24 4 12 748.934 1076.160 312.505 87.596 o 24 4 13 353.405 391.412 326.946 120.708 o 24 6 0 3499.030 3171.770 780.344 17.612 o 24 6 1 418.287 587.807 327.192 109.989 o 24 6 2 2659.890 2532.960 341.017 39.493 o 24 6 3 555.614 785.457 316.439 101.149 o 24 6 4 1412.200 1661.740 356.224 56.722 o 24 6 5 347.415 232.348 312.905 135.221 o 24 6 6 423.260 710.009 323.334 107.711 o 24 6 7 60.826 312.894 327.024 150.116 o 24 6 8 955.429 1398.010 349.389 68.995 o 24 6 9 121.051 246.396 351.190 130.694 o 25 1 0 78.490 51.092 195.086 399.758 o 25 1 1 1279.130 1019.670 171.619 97.037 o 25 1 2 101.450 61.444 160.757 499.997 o 25 1 3 6004.970 6153.420 349.755 19.649 o 25 1 4 26.629 6.617 155.314 709.646 o 25 1 5 5236.060 5767.260 349.674 21.656 o 25 1 6 64.391 9.318 164.005 572.740 o 25 1 7 2507.300 2834.100 212.861 46.304 o 25 1 8 26.442 69.316 183.480 485.148 o 25 1 9 978.877 1077.010 200.937 104.750 o 25 1 10 12.507 69.553 198.693 435.192 o 25 1 11 859.513 754.338 217.206 117.268 o 25 1 12 32.123 -13.901 219.379 373.668 o 25 1 13 25.392 169.405 248.850 264.526 o 25 1 14 7.986 -149.310 243.808 317.448 o 25 1 15 809.221 946.496 265.005 100.421 o 25 3 0 1951.590 1316.540 184.615 68.638 o 25 3 1 3000.310 2718.060 239.558 41.052 o 25 3 2 485.512 365.594 199.387 186.755 o 25 3 3 1427.480 1464.130 348.543 59.041 o 25 3 4 37.399 19.530 194.382 452.786 o 25 3 5 1354.530 1367.450 383.874 56.505 o 25 3 6 24.395 128.416 207.411 372.364 o 25 3 7 2019.330 2217.700 411.678 41.332 o 25 3 8 34.916 -31.807 237.700 319.678 o 25 3 9 1484.540 2046.050 317.975 56.896 o 25 3 10 31.598 -16.103 263.759 263.450 o 25 3 11 1963.730 2233.050 466.978 37.732 o 25 3 12 98.452 -15.491 283.237 213.633 o 25 3 13 994.104 898.874 303.511 84.084 o 25 5 0 640.420 667.378 351.769 88.903 o 25 5 1 114.490 188.351 247.498 236.513 o 25 5 2 516.219 202.619 250.285 158.637 o 25 5 3 39.272 159.385 252.551 255.041 o 25 5 4 435.932 508.315 259.123 145.037 o 25 5 5 118.203 264.615 270.199 198.091 o 25 5 6 649.321 882.796 279.103 106.155 o 25 5 7 328.842 421.114 285.034 145.044 o 25 5 8 21.359 214.321 303.930 183.012 o 25 5 9 428.716 504.019 323.850 113.330 o 25 5 10 128.564 147.410 333.349 146.916 o 25 7 0 1445.870 1201.020 456.071 47.822 o 25 7 1 1542.580 1902.120 658.838 28.626 o 25 7 2 1019.110 1263.340 425.349 56.961 o 26 0 0 5.511 -52.228 236.561 338.316 o 26 0 2 606.705 328.728 242.705 145.766 o 26 0 4 6280.660 6669.180 519.205 16.337 o 26 0 6 2736.710 2690.960 301.078 40.417 o 26 0 8 129.959 -116.744 267.283 228.540 o 26 0 10 27.111 92.167 285.717 215.935 o 26 0 12 73.157 125.961 322.583 163.584 o 26 0 14 79.039 371.739 359.450 124.072 o 26 2 0 2799.950 2262.680 374.083 37.618 o 26 2 1 26.720 -139.470 147.737 785.415 o 26 2 2 3911.570 4261.020 293.188 29.327 o 26 2 3 407.920 442.098 156.928 228.828 o 26 2 4 6845.240 7225.770 479.423 15.807 o 26 2 5 5.444 117.130 151.978 656.854 o 26 2 6 7152.740 8004.880 337.630 16.498 o 26 2 7 109.544 79.308 163.330 470.130 o 26 2 8 2013.170 2446.070 271.338 50.743 o 26 2 9 26.378 -101.926 177.112 564.670 o 26 2 10 1183.390 1414.560 197.968 88.392 o 26 2 11 11.332 34.128 196.349 463.642 o 26 2 12 886.379 1316.570 295.537 82.384 o 26 2 13 0.447 -137.021 291.234 225.163 o 26 4 0 953.950 1354.390 393.091 62.197 o 26 4 1 970.040 1024.010 356.378 71.904 o 26 4 2 160.165 451.928 240.013 203.811 o 26 4 3 27.192 13.386 226.982 349.353 o 26 4 4 1.331 12.877 397.853 120.160 o 26 4 5 350.462 135.900 233.032 204.422 o 26 4 6 113.756 79.186 241.453 262.989 o 26 4 7 88.016 218.176 255.858 227.702 o 26 4 8 463.977 379.598 267.972 143.658 o 26 4 9 26.057 -35.828 277.236 240.950 o 26 4 10 756.070 1063.410 305.161 89.426 o 26 6 0 2476.990 2527.880 852.541 17.741 o 26 6 1 70.055 362.563 715.828 35.652 o 26 6 2 1648.210 1621.250 306.586 58.945 o 26 6 3 94.496 101.956 297.729 186.849 o 26 6 4 266.743 278.004 289.332 157.012 o 26 6 5 347.448 262.982 322.583 128.330 o 27 1 0 5.426 -368.901 170.439 646.440 o 27 1 1 3761.680 3471.490 261.771 32.768 o 27 1 2 7.792 -30.722 174.867 610.297 o 27 1 3 2436.250 1967.240 201.997 52.941 o 27 1 4 405.395 458.353 180.269 207.924 o 27 1 5 2648.920 2452.380 210.587 46.938 o 27 1 6 261.346 268.819 184.653 268.582 o 27 1 7 682.820 1074.130 196.592 125.019 o 27 1 8 0.018 -263.874 187.902 541.141 o 27 1 9 371.852 530.665 205.282 187.724 o 27 1 10 56.863 20.603 210.587 377.359 o 27 1 11 48.631 125.660 221.456 321.258 o 27 1 12 72.936 -118.519 331.800 163.423 o 27 3 0 4725.930 4266.810 522.124 20.890 o 27 3 1 3152.000 2227.050 291.861 39.441 o 27 3 2 1226.100 1332.310 479.113 46.984 o 27 3 3 4626.370 5002.190 738.716 15.754 o 27 3 4 90.794 310.088 228.997 253.239 o 27 3 5 3611.630 3678.070 764.829 17.447 o 27 3 6 1.552 52.173 225.632 357.163 o 27 3 7 1176.360 1070.620 307.222 75.046 o 27 3 8 14.092 -47.242 243.278 315.804 o 27 3 9 378.522 402.182 262.305 155.270 o 27 3 10 58.876 -21.700 273.005 238.710 o 27 5 0 368.116 17.517 275.880 171.539 o 27 5 1 1.408 241.855 265.203 233.630 o 27 5 2 286.787 331.017 265.084 169.681 o 27 5 3 193.439 427.932 274.453 168.405 o 27 5 4 211.995 315.944 263.759 183.372 o 27 5 5 444.840 572.826 393.244 85.648 o 27 5 6 1.635 -259.859 295.463 218.488 o 28 0 0 4004.290 3068.840 313.367 30.986 o 28 0 2 2097.650 1889.110 279.572 52.648 o 28 0 4 1100.380 611.372 273.428 92.584 o 28 0 6 244.879 344.089 270.355 170.420 o 28 0 8 71.066 153.611 282.644 203.855 o 28 0 10 127.192 236.561 316.439 155.203 o 28 2 0 2894.860 2427.310 215.948 44.311 o 28 2 1 91.356 -164.364 180.308 465.320 o 28 2 2 5098.310 5100.290 385.564 22.100 o 28 2 3 37.807 159.668 190.075 405.327 o 28 2 4 4563.430 4955.610 537.485 20.156 o 28 2 5 0.180 91.701 225.808 345.530 o 28 2 6 1820.100 2066.770 271.892 56.029 o 28 2 7 175.235 178.463 216.810 266.259 o 28 2 8 852.976 903.233 316.439 85.972 o 28 2 9 68.552 52.228 310.294 181.724 o 28 4 0 203.145 215.198 263.554 193.887 o 28 4 1 92.569 -86.199 239.870 288.616 o 28 4 2 314.147 257.470 250.241 183.588 o 28 4 3 38.968 106.604 245.616 277.059 o 28 4 4 924.323 919.746 262.498 96.272 o 28 4 5 65.201 111.724 411.678 105.675 o 28 4 6 728.253 1058.740 274.453 98.979 o 29 1 0 1182.270 948.748 201.892 97.571 o 29 1 1 2477.190 1981.060 212.595 51.671 o 29 1 2 1789.150 1297.530 203.110 70.912 o 29 1 3 3292.950 3196.310 566.825 24.524 o 29 1 4 518.669 505.137 198.765 171.061 o 29 1 5 716.076 625.057 203.110 138.926 o 29 1 6 43.304 135.076 196.592 389.752 o 29 1 7 5.882 34.362 199.824 453.974 o 29 1 8 102.400 -10.337 208.414 360.368 o 29 3 0 84.665 107.528 294.933 191.180 o 29 3 1 3312.100 2482.050 325.655 35.900 o 29 3 2 191.431 -70.661 276.500 202.468 o 29 3 3 2393.940 1658.690 319.511 47.319 o 29 3 4 5.604 -9.217 298.005 213.889 o 29 3 5 941.584 565.289 304.150 92.261 o 30 0 0 3549.140 2887.580 325.655 33.322 o 30 0 2 1090.010 712.755 294.933 85.924 o 30 0 4 791.864 506.917 291.861 104.394 o 30 0 6 24.541 -218.128 288.789 222.963 o 30 2 0 2309.770 1767.220 218.122 55.145 o 30 2 1 1.815 -165.817 200.726 472.237 o 30 2 2 1925.520 1335.210 233.815 64.248 o 30 2 3 594.841 675.889 294.933 109.624 o 30 2 4 1093.360 804.922 304.150 82.174 o 31 1 0 32.252 -429.619 196.592 458.562 o 31 1 1 694.830 358.211 207.386 153.087 o 31 1 2 313.444 -281.503 198.551 277.874 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z-1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 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_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_group Ru1 Ru 0.25 0.75 0.5 0.0288(2) Uani 1.000000 2 S T P . P1 P 0.22745(8) 0.5226(2) 0.50716(8) 0.0342(5) Uani 1.000000 1 D . . . P2 P 0.31917(8) 0.6851(2) 0.56130(8) 0.0341(5) Uani 1.000000 1 D . . . Si1 Si 0.49637(10) 0.6410(3) 0.10909(10) 0.0547(8) Uani 1.000000 1 . . . . C27 C 0.2908(3) 0.6862(8) 0.4429(3) 0.0290(16) Uani 1.000000 1 . . . . C13 C 0.38225(14) 0.7610(6) 0.56261(17) 0.0355(18) Uani 1.000000 1 . . . . C14 C 0.41387(18) 0.7783(6) 0.60999(14) 0.044(2) Uani 1.000000 1 G . . . C15 C 0.46118(16) 0.8367(6) 0.60992(15) 0.047(2) Uani 1.000000 1 G . . . C16 C 0.47687(14) 0.8779(5) 0.56246(19) 0.039(2) Uani 1.000000 1 G . . . C17 C 0.44525(17) 0.8606(5) 0.51509(15) 0.0368(19) Uani 1.000000 1 G . . . C18 C 0.39794(16) 0.8022(5) 0.51516(14) 0.0357(19) Uani 1.000000 1 G . . . C7 C 0.18178(18) 0.4614(5) 0.55082(18) 0.0358(19) Uani 1.000000 1 . . . . C8 C 0.1504(2) 0.3522(5) 0.53836(17) 0.044(2) Uani 1.000000 1 G . . . C9 C 0.12058(19) 0.3038(5) 0.5752(2) 0.057(3) Uani 1.000000 1 G . . . C10 C 0.1222(2) 0.3647(6) 0.6244(2) 0.060(3) Uani 1.000000 1 G . . . C11 C 0.1537(2) 0.4739(6) 0.63690(16) 0.055(3) Uani 1.000000 1 G . . . C12 C 0.18342(19) 0.5223(5) 0.6001(2) 0.045(2) Uani 1.000000 1 G . . . C28 C 0.3143(3) 0.6516(8) 0.4071(3) 0.0363(19) Uani 1.000000 1 . . . . C29 C 0.3376(3) 0.6289(10) 0.3636(3) 0.048(2) Uani 1.000000 1 . . . . C26 C 0.3354(7) 0.5179(19) 0.5493(10) 0.026(5) Uani 0.529(16) 1 . U . 1 C1 C 0.2159(5) 0.4301(13) 0.4486(4) 0.032(4) Uani 0.529(16) 1 . U . 1 C2 C 0.2560(4) 0.3796(13) 0.4247(4) 0.033(3) Uani 0.529(16) 1 G U . 1 C3 C 0.2468(4) 0.3188(12) 0.3753(4) 0.036(4) Uani 0.529(16) 1 G U . 1 C4 C 0.1976(5) 0.3086(12) 0.3497(4) 0.040(4) Uani 0.529(16) 1 G U . 1 C5 C 0.1575(4) 0.3591(13) 0.3736(4) 0.041(4) Uani 0.529(16) 1 G U . 1 C6 C 0.1667(4) 0.4199(14) 0.4230(4) 0.035(4) Uani 0.529(16) 1 G U . 1 C30 C 0.3582(3) 0.6176(13) 0.3242(4) 0.069(3) Uani 1.000000 1 . . . . C19 C 0.3075(5) 0.6625(11) 0.6296(3) 0.032(4) Uani 0.529(16) 1 . U . 1 C20 C 0.2974(5) 0.7803(10) 0.6550(4) 0.034(4) Uani 0.529(16) 1 G U . 1 C21 C 0.2860(4) 0.7769(11) 0.7068(4) 0.043(4) Uani 0.529(16) 1 G U . 1 C22 C 0.2847(4) 0.6557(13) 0.7331(3) 0.046(4) Uani 0.529(16) 1 G U . 1 C23 C 0.2948(5) 0.5379(11) 0.7077(4) 0.045(4) Uani 0.529(16) 1 G U . 1 C24 C 0.3062(4) 0.5413(10) 0.6559(4) 0.041(4) Uani 0.529(16) 1 G U . 1 C32 C 0.4081(3) 0.6088(12) 0.2439(3) 0.063(3) Uani 1.000000 1 . . . . C34 C 0.4569(3) 0.6158(11) 0.1624(3) 0.058(3) Uani 1.000000 1 . . . . C33 C 0.4338(3) 0.6108(11) 0.2007(4) 0.059(3) Uani 1.000000 1 . . . . C31 C 0.3849(3) 0.6120(13) 0.2818(4) 0.073(4) Uani 1.000000 1 . . . . C25 C 0.2874(6) 0.4396(15) 0.5473(7) 0.022(4) Uani 0.529(16) 1 . U . 1 C39 C 0.4561(4) 0.9275(13) 0.7511(4) 0.071(3) Uani 1.000000 1 . U . . C40 C 0.4560(4) 0.7918(12) 0.7509(3) 0.067(3) Uani 1.000000 1 . U . . C41 C 0.5 0.7259(15) 0.75 0.064(4) Uani 1.000000 2 S TU P . C35 C 0.5349(4) 0.7895(8) 0.1274(3) 0.052(2) Uani 1.000000 1 . . . . C38 C 0.5 0.9993(17) 0.75 0.078(4) Uani 1.000000 2 S TU P . C37 C 0.5333(5) 0.4886(12) 0.1035(5) 0.106(5) Uani 1.000000 1 . . . . C36 C 0.4563(4) 0.6678(18) 0.0469(4) 0.127(7) Uani 1.000000 1 . . . . C1a C 0.2026(5) 0.4421(17) 0.4392(5) 0.042(5) Uani 0.471(16) 1 . U . 2 C2a C 0.2390(5) 0.3919(15) 0.4100(6) 0.036(4) Uani 0.471(16) 1 G U . 2 C3a C 0.2246(5) 0.3390(15) 0.3598(5) 0.045(4) Uani 0.471(16) 1 G U . 2 C4a C 0.1738(6) 0.3361(15) 0.3389(4) 0.047(4) Uani 0.471(16) 1 G U . 2 C5a C 0.1374(5) 0.3863(16) 0.3682(5) 0.045(4) Uani 0.471(16) 1 G U . 2 C6a C 0.1518(5) 0.4393(17) 0.4183(5) 0.034(4) Uani 0.471(16) 1 G U . 2 C25a C 0.2808(5) 0.4232(15) 0.5301(8) 0.026(5) Uani 0.471(16) 1 D U . 2 C26a C 0.3292(7) 0.5107(18) 0.5409(12) 0.037(7) Uani 0.471(16) 1 D U . 2 C19a C 0.3122(6) 0.7094(13) 0.6342(3) 0.034(4) Uani 0.471(16) 1 . U . 2 C20a C 0.2992(6) 0.8330(12) 0.6532(4) 0.040(4) Uani 0.471(16) 1 G U . 2 C21a C 0.2929(5) 0.8478(13) 0.7062(5) 0.045(4) Uani 0.471(16) 1 G U . 2 C22a C 0.2996(5) 0.7391(16) 0.7403(3) 0.047(4) Uani 0.471(16) 1 G U . 2 C23a C 0.3126(5) 0.6155(14) 0.7213(4) 0.051(5) Uani 0.471(16) 1 G U . 2 C24a C 0.3189(5) 0.6007(12) 0.6682(5) 0.039(4) Uani 0.471(16) 1 G U . 2 H18 H 0.37633(16) 0.7903(5) 0.48278(14) 0.043(2) Uiso 1.000000 1 R . . . H17 H 0.45598(17) 0.8887(5) 0.48266(15) 0.044(2) Uiso 1.000000 1 R . . . H16 H 0.50921(14) 0.9178(5) 0.56241(19) 0.047(2) Uiso 1.000000 1 R . . . H15 H 0.48279(16) 0.8486(6) 0.64230(15) 0.056(3) Uiso 1.000000 1 R . . . H14 H 0.40314(18) 0.7502(6) 0.64242(14) 0.053(3) Uiso 1.000000 1 R . . . H24 H 0.3131(4) 0.4608(10) 0.6385(4) 0.049(5) Uiso 0.529(16) 1 R . . 1 H23 H 0.2940(5) 0.4551(11) 0.7257(4) 0.054(5) Uiso 0.529(16) 1 R . . 1 H22 H 0.2769(4) 0.6534(13) 0.7685(3) 0.055(5) Uiso 0.529(16) 1 R . . 1 H21 H 0.2790(4) 0.8574(11) 0.7242(4) 0.052(5) Uiso 0.529(16) 1 R . . 1 H20 H 0.2982(5) 0.8631(10) 0.6371(4) 0.040(4) Uiso 0.529(16) 1 R . . 1 H24a H 0.3278(5) 0.5162(12) 0.6553(5) 0.047(5) Uiso 0.471(16) 1 R . . 2 H23a H 0.3172(5) 0.5412(14) 0.7446(4) 0.061(5) Uiso 0.471(16) 1 R . . 2 H22a H 0.2953(5) 0.7493(16) 0.7766(3) 0.056(5) Uiso 0.471(16) 1 R . . 2 H21a H 0.2840(5) 0.9323(13) 0.7192(5) 0.054(5) Uiso 0.471(16) 1 R . . 2 H20a H 0.2947(6) 0.9073(12) 0.6299(4) 0.047(5) Uiso 0.471(16) 1 R . . 2 H6 H 0.1393(4) 0.4544(14) 0.4394(4) 0.042(4) Uiso 0.529(16) 1 R . . 1 H5 H 0.1239(4) 0.3521(13) 0.3562(4) 0.049(4) Uiso 0.529(16) 1 R . . 1 H4 H 0.1914(5) 0.2671(12) 0.3160(4) 0.048(4) Uiso 0.529(16) 1 R . . 1 H3 H 0.2742(4) 0.2843(12) 0.3589(4) 0.043(4) Uiso 0.529(16) 1 R . . 1 H2 H 0.2896(4) 0.3866(13) 0.4421(4) 0.040(4) Uiso 0.529(16) 1 R . . 1 H12 H 0.20490(19) 0.5969(5) 0.6086(2) 0.054(3) Uiso 1.000000 1 R . . . H11 H 0.1548(2) 0.5155(6) 0.67058(16) 0.066(3) Uiso 1.000000 1 R . . . H10 H 0.1019(2) 0.3317(6) 0.6496(2) 0.072(3) Uiso 1.000000 1 R . . . H9 H 0.09910(19) 0.2292(5) 0.5667(2) 0.069(3) Uiso 1.000000 1 R . . . H8 H 0.1492(2) 0.3106(5) 0.50469(17) 0.053(3) Uiso 1.000000 1 R . . . H6a H 0.1269(5) 0.4735(17) 0.4383(5) 0.041(5) Uiso 0.471(16) 1 R . . 2 H5a H 0.1026(5) 0.3844(16) 0.3539(5) 0.054(5) Uiso 0.471(16) 1 R . . 2 H4a H 0.1639(6) 0.2999(15) 0.3047(4) 0.057(5) Uiso 0.471(16) 1 R . . 2 H3a H 0.2495(5) 0.3047(15) 0.3398(5) 0.053(5) Uiso 0.471(16) 1 R . . 2 H2a H 0.2738(5) 0.3939(15) 0.4242(6) 0.043(5) Uiso 0.471(16) 1 R . . 2 H26a H 0.3495(7) 0.5105(19) 0.5153(10) 0.032(6) Uiso 0.529(16) 1 R . . 1 H26b H 0.3608(7) 0.4847(19) 0.5781(10) 0.032(6) Uiso 0.529(16) 1 R . . 1 H25a H 0.2803(6) 0.4242(15) 0.5841(7) 0.026(5) Uiso 0.529(16) 1 R . . 1 H25b H 0.2927(6) 0.3514(15) 0.5315(7) 0.026(5) Uiso 0.529(16) 1 R . . 1 H39 H 0.4251(4) 0.9739(13) 0.7519(4) 0.086(3) Uiso 1.000000 1 R . . . H40 H 0.4252(4) 0.7441(12) 0.7515(3) 0.080(3) Uiso 1.000000 1 R . . . H41 H 0.5 0.6311(15) 0.75 0.077(4) Uiso 1.000000 2 RS T P . H38 H 0.5 1.0940(17) 0.75 0.094(5) Uiso 1.000000 2 RS T P . H25c H 0.2749(5) 0.3767(15) 0.5630(8) 0.031(6) Uiso 0.471(16) 1 R . . 2 H25d H 0.2857(5) 0.3548(15) 0.5031(8) 0.031(6) Uiso 0.471(16) 1 R . . 2 H26c H 0.3460(7) 0.5124(18) 0.5084(12) 0.044(8) Uiso 0.471(16) 1 R . . 2 H26d H 0.3528(7) 0.4673(18) 0.5691(12) 0.044(8) Uiso 0.471(16) 1 R . . 2 H36a H 0.4363(4) 0.7490(18) 0.0493(4) 0.190(10) Uiso 1.000000 1 R . . . H36b H 0.4774(4) 0.6773(18) 0.0183(4) 0.190(10) Uiso 1.000000 1 R . . . H36c H 0.4335(4) 0.5914(18) 0.0395(4) 0.190(10) Uiso 1.000000 1 R . . . H35a H 0.5563(4) 0.7734(8) 0.1611(3) 0.078(4) Uiso 1.000000 1 R . . . H35b H 0.5563(4) 0.8085(8) 0.0998(3) 0.078(4) Uiso 1.000000 1 R . . . H35c H 0.5127(4) 0.8658(8) 0.1313(3) 0.078(4) Uiso 1.000000 1 R . . . H37a H 0.5552(5) 0.4729(12) 0.1369(5) 0.159(8) Uiso 1.000000 1 R . . . H37b H 0.5103(5) 0.4128(12) 0.0959(5) 0.159(8) Uiso 1.000000 1 R . . . H37c H 0.5542(5) 0.4988(12) 0.0747(5) 0.159(8) Uiso 1.000000 1 R . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.0359(4) 0.0303(5) 0.0222(4) 0.0058(5) 0.0110(3) 0.0036(4) P1 0.0453(12) 0.0210(11) 0.0404(12) 0.0057(9) 0.0206(9) 0.0047(9) P2 0.0385(11) 0.0403(13) 0.0253(10) 0.0090(10) 0.0111(8) 0.0107(9) Si1 0.0476(14) 0.081(2) 0.0385(14) -0.0039(14) 0.0176(11) -0.0114(14) C27 0.027(4) 0.028(4) 0.032(4) 0.003(3) 0.005(3) 0.005(4) C13 0.039(4) 0.043(5) 0.026(4) 0.005(4) 0.008(3) 0.005(4) C14 0.041(4) 0.066(7) 0.028(4) 0.006(4) 0.007(3) 0.003(4) C15 0.045(5) 0.065(7) 0.030(4) 0.006(5) 0.001(4) 0.002(4) C16 0.041(5) 0.035(5) 0.041(5) -0.005(4) 0.008(4) -0.005(4) C17 0.043(4) 0.039(5) 0.030(4) -0.002(4) 0.014(4) -0.002(4) C18 0.046(4) 0.036(5) 0.026(4) 0.004(4) 0.012(3) -0.003(4) C7 0.038(4) 0.027(5) 0.045(5) 0.014(4) 0.016(4) 0.017(4) C8 0.038(4) 0.051(6) 0.043(5) 0.001(4) 0.008(4) 0.012(4) C9 0.043(5) 0.072(7) 0.058(6) -0.009(5) 0.010(4) 0.021(5) C10 0.043(5) 0.089(8) 0.050(6) -0.002(5) 0.016(4) 0.024(6) C11 0.055(5) 0.071(7) 0.041(5) 0.018(5) 0.018(4) 0.017(5) C12 0.048(5) 0.050(6) 0.041(5) 0.012(4) 0.021(4) 0.012(4) C28 0.040(4) 0.035(5) 0.036(4) -0.000(4) 0.013(4) -0.006(4) C29 0.039(5) 0.071(7) 0.036(5) -0.009(5) 0.011(4) -0.010(5) C26 0.027(6) 0.026(6) 0.027(6) -0.000(2) 0.004(2) 0.004(2) C1 0.036(6) 0.031(7) 0.030(6) 0.007(4) 0.006(3) 0.003(4) C2 0.037(6) 0.032(7) 0.031(6) 0.001(4) 0.004(4) -0.001(4) C3 0.039(6) 0.036(7) 0.033(6) 0.005(4) 0.006(4) -0.002(4) C4 0.040(6) 0.046(7) 0.032(6) 0.004(4) 0.002(3) -0.001(4) C5 0.039(6) 0.042(7) 0.042(6) 0.000(4) 0.003(4) -0.001(4) C6 0.036(6) 0.031(7) 0.037(6) 0.001(4) 0.006(4) -0.001(4) C30 0.047(5) 0.125(10) 0.039(5) -0.019(6) 0.015(4) -0.032(6) C19 0.038(7) 0.029(6) 0.028(6) 0.003(4) 0.005(4) 0.001(3) C20 0.037(7) 0.035(6) 0.031(6) -0.001(4) 0.010(4) -0.002(4) C21 0.055(7) 0.042(7) 0.034(6) -0.003(4) 0.015(4) -0.003(4) C22 0.053(7) 0.050(7) 0.035(6) -0.000(4) 0.010(4) 0.006(4) C23 0.049(7) 0.049(6) 0.037(6) -0.002(4) 0.006(4) 0.006(4) C24 0.047(7) 0.038(6) 0.037(6) -0.002(4) 0.006(4) 0.002(4) C32 0.052(5) 0.104(9) 0.036(5) -0.010(6) 0.015(4) -0.017(5) C34 0.044(5) 0.088(8) 0.041(5) 0.005(5) 0.010(4) -0.016(5) C33 0.050(5) 0.086(8) 0.043(5) 0.002(5) 0.016(4) -0.013(5) C31 0.049(5) 0.132(11) 0.041(5) -0.016(6) 0.013(5) -0.033(6) C25 0.028(5) 0.013(5) 0.026(5) 0.003(2) 0.006(2) 0.005(2) C39 0.098(8) 0.085(7) 0.033(5) 0.031(5) 0.015(5) 0.007(5) C40 0.079(6) 0.086(7) 0.033(5) -0.015(5) -0.004(5) -0.002(5) C41 0.105(9) 0.043(9) 0.040(7) -0.000000 -0.007(7) 0.000000 C35 0.079(6) 0.031(5) 0.045(5) 0.016(4) 0.004(5) 0.011(4) C38 0.153(13) 0.054(9) 0.032(7) -0.000000 0.028(9) 0.000000 C37 0.129(11) 0.071(9) 0.140(12) -0.018(8) 0.099(10) -0.044(8) C36 0.061(7) 0.28(2) 0.044(6) -0.051(10) 0.019(5) 0.006(9) C1a 0.037(7) 0.051(9) 0.040(7) 0.000(4) 0.011(4) -0.003(4) C2a 0.039(6) 0.032(8) 0.038(7) -0.002(4) 0.009(4) -0.001(4) C3a 0.049(7) 0.042(8) 0.043(6) -0.002(4) 0.011(4) -0.008(4) C4a 0.053(7) 0.048(8) 0.041(7) -0.001(4) 0.007(4) -0.004(4) C5a 0.047(7) 0.044(8) 0.043(7) -0.004(4) 0.007(4) -0.003(4) C6a 0.036(6) 0.029(8) 0.038(6) 0.002(4) 0.004(4) -0.002(4) C25a 0.030(6) 0.025(6) 0.024(6) -0.000(2) 0.004(2) -0.003(2) C26a 0.035(8) 0.038(8) 0.037(8) 0.001(2) 0.005(2) 0.003(2) C19a 0.035(7) 0.035(7) 0.031(6) -0.001(4) 0.008(4) 0.005(3) C20a 0.049(8) 0.037(7) 0.034(6) 0.001(4) 0.012(4) 0.001(4) C21a 0.053(8) 0.049(7) 0.036(6) -0.001(4) 0.014(4) 0.000(4) C22a 0.055(8) 0.050(7) 0.037(6) -0.004(4) 0.010(4) 0.001(4) C23a 0.065(8) 0.050(7) 0.039(6) 0.001(4) 0.012(4) 0.009(4) C24a 0.048(8) 0.034(7) 0.035(6) -0.001(4) 0.004(4) 0.005(4) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850 81.69370 1.14069998264 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600 68.16450 1.11489999294 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970 94.29280 5.37873983383 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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 P1 Ru1 P1 180.0 7_566 . P2 Ru1 P1 97.63(8) . 7_566 P2 Ru1 P1 97.63(8) 7_566 . P2 Ru1 P1 82.37(8) . . P2 Ru1 P1 82.37(8) 7_566 7_566 P2 Ru1 P2 180.0 7_566 . C27 Ru1 P1 85.2(2) 7_566 7_566 C27 Ru1 P1 94.8(2) . 7_566 C27 Ru1 P1 94.8(2) 7_566 . C27 Ru1 P1 85.2(2) . . C27 Ru1 P2 93.4(2) 7_566 . C27 Ru1 P2 86.6(2) 7_566 7_566 C27 Ru1 P2 86.6(2) . . C27 Ru1 P2 93.4(2) . 7_566 C27 Ru1 C27 180.0 . 7_566 C7 P1 Ru1 123.82(19) . . C25 P1 C1 105.1(6) . . C25a P1 C1a 103.0(7) . . C13 P2 Ru1 122.26(18) . . C19 P2 C26 97.0(9) . . C19a P2 C26a 115.4(11) . . C35 Si1 C34 106.1(4) . . C37 Si1 C34 107.9(5) . . C37 Si1 C35 114.0(5) . . C36 Si1 C34 109.7(4) . . C36 Si1 C35 110.5(6) . . C36 Si1 C37 108.5(7) . . C28 C27 Ru1 177.3(7) . 7_566 C14 C13 P2 121.2 . . C18 C13 P2 118.8 . . C18 C13 C14 120.0 . . C15 C14 C13 120.0 . . H14 C14 C13 120.00(14) . . H14 C14 C15 120.00(14) . . C16 C15 C14 120.0 . . H15 C15 C14 120.00(14) . . H15 C15 C16 120.00(14) . . C17 C16 C15 120.0 . . H16 C16 C15 120.00(14) . . H16 C16 C17 120.00(14) . . C18 C17 C16 120.0 . . H17 C17 C16 120.00(14) . . H17 C17 C18 120.00(14) . . C17 C18 C13 120.0 . . H18 C18 C13 120.00(14) . . H18 C18 C17 120.00(14) . . C8 C7 P1 123.1 . . C12 C7 P1 116.6 . . C12 C7 C8 120.0 . . C9 C8 C7 120.0 . . H8 C8 C7 120.00(17) . . H8 C8 C9 120.00(17) . . C10 C9 C8 120.0 . . H9 C9 C8 120.00(17) . . H9 C9 C10 120.00(17) . . C11 C10 C9 120.0 . . H10 C10 C9 120.00(17) . . H10 C10 C11 120.00(17) . . C12 C11 C10 120.0 . . H11 C11 C10 120.00(17) . . H11 C11 C12 120.00(17) . . C11 C12 C7 120.0 . . H12 C12 C7 120.00(17) . . H12 C12 C11 120.00(17) . . C29 C28 C27 171.8(9) . . C30 C29 C28 175.7(12) . . H26a C26 C25 110.5(11) . . H26b C26 C25 110.5(10) . . H26b C26 H26a 108.7 . . C6 C1 C2 120.0 . . C3 C2 C1 120.0 . . H2 C2 C1 120.0(3) . . H2 C2 C3 120.0(3) . . C4 C3 C2 120.0 . . H3 C3 C2 120.0(3) . . H3 C3 C4 120.0(3) . . C5 C4 C3 120.0 . . H4 C4 C3 120.0(3) . . H4 C4 C5 120.0(3) . . C6 C5 C4 120.0 . . H5 C5 C4 120.0(3) . . H5 C5 C6 120.0(3) . . C5 C6 C1 120.0 . . H6 C6 C1 120.0(3) . . H6 C6 C5 120.0(3) . . C31 C30 C29 174.9(11) . . C24 C19 C20 120.0 . . C21 C20 C19 120.0 . . H20 C20 C19 120.0(3) . . H20 C20 C21 120.0(3) . . C22 C21 C20 120.0 . . H21 C21 C20 120.0(3) . . H21 C21 C22 120.0(3) . . C23 C22 C21 120.0 . . H22 C22 C21 120.0(3) . . H22 C22 C23 120.0(3) . . C24 C23 C22 120.0 . . H23 C23 C22 120.0(3) . . H23 C23 C24 120.0(3) . . C23 C24 C19 120.0 . . H24 C24 C19 120.0(3) . . H24 C24 C23 120.0(3) . . C31 C32 C33 177.5(14) . . C33 C34 Si1 172.7(9) . . C34 C33 C32 178.4(12) . . C32 C31 C30 179.0(14) . . H25a C25 C26 108.4(11) . . H25b C25 C26 108.4(9) . . H25b C25 H25a 107.5 . . C38 C39 C40 121.6(12) 2_656 . H39 C39 C40 119.2(7) . . H39 C39 C38 119.2(8) . 2_656 C41 C40 C39 119.2(12) 2_656 . H40 C40 C39 120.4(7) . . H40 C40 C41 120.4(7) . 2_656 C40 C41 C40 121.3(15) . 2_656 H41 C41 C40 119.3(7) . 2_656 H41 C41 C40 119.3(7) . . H35a C35 Si1 109.5 . . H35b C35 Si1 109.5 . . H35b C35 H35a 109.5 . . H35c C35 Si1 109.5 . . H35c C35 H35a 109.5 . . H35c C35 H35b 109.5 . . C39 C38 C39 117.0(16) . 2_656 H38 C38 C39 121.5(8) . 2_656 H38 C38 C39 121.5(8) . . H37a C37 Si1 109.5 . . H37b C37 Si1 109.5 . . H37b C37 H37a 109.5 . . H37c C37 Si1 109.5 . . H37c C37 H37a 109.5 . . H37c C37 H37b 109.5 . . H36a C36 Si1 109.5 . . H36b C36 Si1 109.5 . . H36b C36 H36a 109.5 . . H36c C36 Si1 109.5 . . H36c C36 H36a 109.5 . . H36c C36 H36b 109.5 . . C6a C1a C2a 120.0 . . C3a C2a C1a 120.0 . . H2a C2a C1a 120.0(4) . . H2a C2a C3a 120.0(4) . . C4a C3a C2a 120.0 . . H3a C3a C2a 120.0(4) . . H3a C3a C4a 120.0(4) . . C5a C4a C3a 120.0 . . H4a C4a C3a 120.0(4) . . H4a C4a C5a 120.0(4) . . C6a C5a C4a 120.0 . . H5a C5a C4a 120.0(4) . . H5a C5a C6a 120.0(4) . . C5a C6a C1a 120.0 . . H6a C6a C1a 120.0(4) . . H6a C6a C5a 120.0(4) . . H25c C25a C26a 109.5(14) . . H25d C25a C26a 109.5(11) . . H25d C25a H25c 108.1 . . H26c C26a C25a 108.3(13) . . H26d C26a C25a 108.3(12) . . H26d C26a H26c 107.41516488(3) . . C24a C19a C20a 120.0 . . C21a C20a C19a 120.0 . . H20a C20a C19a 120.0(3) . . H20a C20a C21a 120.0(3) . . C22a C21a C20a 120.0 . . H21a C21a C20a 120.0(3) . . H21a C21a C22a 120.0(3) . . C23a C22a C21a 120.0 . . H22a C22a C21a 120.0(3) . . H22a C22a C23a 120.0(3) . . C24a C23a C22a 120.0 . . H23a C23a C22a 120.0(3) . . H23a C23a C24a 120.0(3) . . C23a C24a C19a 120.000000000(15) . . H24a C24a C19a 120.0(3) . . H24a C24a C23a 120.0(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ru1 P1 2.371(2) 7_566 Ru1 P1 2.371(2) . Ru1 P2 2.348(2) . Ru1 P2 2.348(2) 7_566 Ru1 C27 2.026(7) . Ru1 C27 2.026(7) 7_566 P1 C7 1.854(4) . P1 C1 1.749(8) . P1 C25 1.967(15) . P1 C1a 1.945(10) . P1 C25a 1.773(13) . P2 C13 1.841(4) . P2 C26 1.767(18) . P2 C19 1.818(7) . P2 C26a 1.852(16) . P2 C19a 1.902(8) . Si1 C34 1.838(9) . Si1 C35 1.834(9) . Si1 C37 1.833(12) . Si1 C36 1.812(11) . C27 C28 1.222(10) . C13 C14 1.3900 . C13 C18 1.3900 . C14 C15 1.3900 . C14 H14 0.9500 . C15 C16 1.3900 . C15 H15 0.9500 . C16 C17 1.3900 . C16 H16 0.9500 . C17 C18 1.3900 . C17 H17 0.9500 . C18 H18 0.9500 . C7 C8 1.3900 . C7 C12 1.3900 . C8 C9 1.3900 . C8 H8 0.9500 . C9 C10 1.3900 . C9 H9 0.9500 . C10 C11 1.3900 . C10 H10 0.9500 . C11 C12 1.3900 . C11 H11 0.9500 . C12 H12 0.9500 . C28 C29 1.356(10) . C29 C30 1.207(11) . C26 C25 1.49(2) . C26 H26a 0.9900 . C26 H26b 0.9900 . C1 C2 1.3900 . C1 C6 1.3900 . C2 C3 1.3900 . C2 H2 0.9500 . C3 C4 1.3900 . C3 H3 0.9500 . C4 C5 1.3900 . C4 H4 0.9500 . C5 C6 1.3900 . C5 H5 0.9500 . C6 H6 0.9500 . C30 C31 1.368(11) . C19 C20 1.3900 . C19 C24 1.3900 . C20 C21 1.3900 . C20 H20 0.9500 . C21 C22 1.3900 . C21 H21 0.9500 . C22 C23 1.3900 . C22 H22 0.9500 . C23 C24 1.3900 . C23 H23 0.9500 . C24 H24 0.9500 . C32 C33 1.368(11) . C32 C31 1.210(11) . C34 C33 1.218(11) . C25 H25a 0.9900 . C25 H25b 0.9900 . C39 C40 1.360(15) . C39 C38 1.377(14) 2_656 C39 H39 0.9500 . C40 C41 1.349(13) 2_656 C40 H40 0.9500 . C41 H41 0.9500 . C35 H35a 0.9800 . C35 H35b 0.9800 . C35 H35c 0.9800 . C38 H38 0.9500 . C37 H37a 0.9800 . C37 H37b 0.9800 . C37 H37c 0.9800 . C36 H36a 0.9800 . C36 H36b 0.9800 . C36 H36c 0.9800 . C1a C2a 1.3900 . C1a C6a 1.3900 . C2a C3a 1.3900 . C2a H2a 0.9500 . C3a C4a 1.3900 . C3a H3a 0.9500 . C4a C5a 1.3900 . C4a H4a 0.9500 . C5a C6a 1.3900 . C5a H5a 0.9500 . C6a H6a 0.9500 . C25a C26a 1.555(16) . C25a H25c 0.9900 . C25a H25d 0.9900 . C26a H26c 0.9900 . C26a H26d 0.9900 . C19a C20a 1.3900 . C19a C24a 1.3900 . C20a C21a 1.3900 . C20a H20a 0.9500 . C21a C22a 1.3900 . C21a H21a 0.9500 . C22a C23a 1.3900 . C22a H22a 0.9500 . C23a C24a 1.3900 . C23a H23a 0.9500 . C24a H24a 0.9500 . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma -2 0 0 6426.36 202.68 -4 0 0 3863.91 111.69 -4 0 0 3721.93 111.39 -6 0 0 1267.07 39.2 -6 0 0 1300.07 38.9 -8 0 0 126.49 7.8 -8 0 0 131.79 7.6 -10 0 0 47.5 5.2 -10 0 0 42.9 4.5 -12 0 0 16.2 4.8 -12 0 0 15.9 4.1 -14 0 0 751.52 24.3 -14 0 0 782.82 24.7 -16 0 0 311.17 12.8 -16 0 0 331.57 13.7 -18 0 0 2.9 5.2 -18 0 0 2.2 5.6 -20 0 0 170.48 11.7 -20 0 0 163.18 12.4 -22 0 0 11.8 6.5 -24 0 0 121.19 14 -26 0 0 -1.7 7.7 -28 0 0 99.89 10.2 -30 0 0 93.99 10.6 1 -1 0 1.4 2.1 -1 -1 0 -0.3 1.6 -1 1 0 1.3 3.1 -3 -1 0 184.68 7.3 -3 1 0 174.48 8.4 -3 1 0 173.18 6.1 -5 -1 0 18.6 3.6 -5 1 0 17.6 2.6 -5 1 0 22.1 5.5 -7 -1 0 3.6 3.8 -7 1 0 6.9 5.5 -7 1 0 4.5 3.1 -9 -1 0 70.99 7.2 -9 1 0 68.59 6.8 -9 1 0 66.89 8.3 -11 -1 0 826.42 25.5 -11 -1 0 851.41 26.5 -11 1 0 847.72 26.1 -11 1 0 836.72 26.7 -13 -1 0 53.19 6.3 -13 -1 0 49.9 5 -13 1 0 59.29 8.6 -13 1 0 51.09 4.9 -15 -1 0 162.18 10.2 -15 -1 0 160.08 8.4 -15 1 0 164.98 10.3 -15 1 0 176.88 10.2 -17 -1 0 2.1 5 -17 -1 0 4.2 4.8 -17 1 0 1.3 6.3 -17 1 0 -2.7 4.9 -19 -1 0 26.8 6.7 -19 -1 0 19.1 5.7 -19 1 0 19.4 7.3 -19 1 0 15.5 5.6 -21 -1 0 2.6 6.1 -21 1 0 2.5 6.1 -21 1 0 7.8 8 -23 -1 0 25.2 7.1 -23 1 0 28 7.2 -23 1 0 34.1 8.8 -25 -1 0 8.1 7.4 -25 1 0 -4.6 7.2 -27 -1 0 -11.6 8 -27 1 0 -12.4 7.7 -29 -1 0 32.7 9.5 -29 1 0 29 9.1 -31 -1 0 -20.1 9 -31 1 0 -7.8 9.1 0 -2 0 1692.73 53.39 0 -2 0 1799.02 51.19 0 2 0 1819.12 51.99 -2 -2 0 16.8 2.9 -2 2 0 21.4 6.1 2 2 0 28.5 4.3 4 -2 0 175.28 9 -4 -2 0 202.68 8.7 -4 2 0 165.48 10.9 -6 -2 0 1391.46 40.7 -6 2 0 1337.57 39.8 -6 2 0 1365.16 41.5 -8 -2 0 407.76 14.6 -8 2 0 411.86 13.4 -8 2 0 406.76 16 -10 -2 0 6.4 4.1 -10 2 0 13.2 6.4 -10 2 0 5.1 3.5 -12 -2 0 70.59 8.2 -12 2 0 59.69 7.2 -12 2 0 65.99 7.5 -14 -2 0 772.82 25.8 -14 2 0 806.12 25.2 -14 2 0 806.12 26.7 -16 -2 0 715.43 24.5 -16 2 0 741.43 25.6 -16 2 0 759.52 24.2 -18 -2 0 396.86 16.8 -18 2 0 400.56 18.1 -18 2 0 408.76 16.2 -20 -2 0 304.07 15.7 -20 2 0 338.57 17.4 -20 2 0 342.97 15.5 -22 -2 0 143.69 14 -22 2 0 141.99 13 -22 2 0 165.98 16.2 -24 -2 0 214.68 15.6 -24 2 0 256.47 18.2 -24 2 0 236.58 15.4 -26 -2 0 65.29 9.1 -26 2 0 103.19 13.3 -26 2 0 59.89 8.8 -28 -2 0 72.49 10.2 -28 2 0 84.09 9.7 -30 -2 0 59.99 10.3 -30 2 0 55.09 9.8 -1 -3 0 103.49 9.5 1 -3 0 96.29 8.8 1 3 0 61.29 8.8 -1 3 0 85.19 9.9 3 -3 0 393.66 15.1 -3 -3 0 409.26 13.7 -3 3 0 420.46 16.3 3 3 0 403.06 14.2 -5 -3 0 2008.6 56.69 5 -3 0 1810.62 56.89 -5 3 0 1960.5 57.69 -7 -3 0 28.5 4.5 -7 3 0 25.6 7.5 -7 3 0 22.3 2.5 -9 -3 0 22.2 4.6 -9 3 0 27.9 7.6 -9 3 0 26.1 3 -11 -3 0 591.94 20.1 -11 3 0 584.04 18.6 -11 3 0 592.94 22.2 -13 -3 0 188.48 10.6 -13 3 0 173.88 13.4 -13 3 0 180.38 8.9 -15 -3 0 13.3 5 -15 3 0 19.7 8.5 -15 3 0 10.9 4.2 -17 -3 0 356.66 15.8 -17 3 0 372.36 18.5 -17 3 0 356.86 14.4 -19 -3 0 35.5 6.5 -19 3 0 56.19 10 -19 3 0 35.8 5.9 -21 -3 0 106.99 13.3 -21 3 0 77.69 7.5 -21 3 0 108.09 12 -23 -3 0 45.2 7.8 -23 3 0 67.29 11.9 -23 3 0 51.39 7.3 -25 -3 0 46.9 8.6 -25 3 0 38.1 8.4 -27 -3 0 124.09 16.1 -27 3 0 158.08 20.7 -29 -3 0 3.5 9.6 0 -4 0 5.9 6.1 0 4 0 7 6.6 -2 -4 0 1496.75 44.9 -2 -4 0 1390.96 42.8 2 -4 0 1472.65 44.3 -2 4 0 1433.56 44.4 2 4 0 1466.35 43.8 4 -4 0 385.86 15.9 -4 -4 0 356.66 13.3 4 4 0 372.96 13.9 -4 4 0 373.16 16.5 -6 -4 0 835.32 25.9 6 -4 0 833.32 27.3 -6 4 0 809.92 28.2 8 -4 0 141.99 12.7 -8 -4 0 153.18 9.6 -8 4 0 109.59 13.9 -10 -4 0 109.19 10 -10 4 0 118.99 14.2 -10 4 0 104.99 6.1 -12 -4 0 130.19 10.6 -12 4 0 134.89 14.5 -12 4 0 118.29 7.3 -14 -4 0 326.87 14.8 -14 4 0 303.07 12.2 -14 4 0 320.97 18.2 -16 -4 0 12 6 -16 4 0 12.5 9.9 -16 4 0 1.4 4.6 -18 -4 0 130.59 13.6 -18 4 0 125.99 17 -18 4 0 96.29 10.8 -20 -4 0 3 7.1 -20 4 0 6.6 11.2 -22 -4 0 46.1 8.4 -22 4 0 59.29 12.9 -24 -4 0 14.1 8.2 -24 4 0 32.6 13.6 -26 -4 0 33.8 9.4 -26 4 0 59.39 15.2 -28 -4 0 9.4 10.3 -28 4 0 3.4 15.5 -1 -5 0 222.48 15.1 1 -5 0 242.68 15.5 -1 5 0 192.48 14.2 1 5 0 200.48 13.6 -3 -5 0 10.7 8.2 3 -5 0 14.5 7.4 -3 5 0 5.1 8.4 3 5 0 12 6.9 5 -5 0 152.98 14.6 -5 -5 0 135.89 14.4 -5 -5 0 110.39 8.6 -5 5 0 109.49 13.6 5 5 0 96.79 9.6 -7 -5 0 148.89 10.3 7 -5 0 188.48 14.8 -7 5 0 149.69 15.1 9 -5 0 369.66 20 -9 -5 0 366.16 15.2 -9 5 0 331.87 19 -11 -5 0 116.69 12 -11 5 0 114.79 15.8 -13 -5 0 55.39 7.2 -13 5 0 69.39 11.2 -15 -5 0 18.3 7.4 -15 5 0 19.3 11 -17 -5 0 3.4 7.5 -17 5 0 4.8 11.7 -19 -5 0 -0.6 8.1 -19 5 0 8.1 13.1 -21 -5 0 14 8.8 -21 5 0 24.3 13.9 -23 -5 0 0.9 9 -23 5 0 10.8 14.8 -25 -5 0 13.3 9.6 -25 5 0 36.2 16.5 -27 -5 0 -3.4 10.6 -27 5 0 6.9 16.9 0 -6 0 67.79 4.1 2 -6 0 23 9.5 -2 -6 0 14.9 9.8 -2 6 0 22.7 10.1 2 6 0 23.1 8.7 -4 -6 0 53.29 11 4 -6 0 69.49 10.2 4 6 0 57.39 7.9 -4 6 0 58.89 11.1 -6 -6 0 827.02 28.9 -6 -6 0 974.7 33.6 6 -6 0 979.2 33.5 6 6 0 848.52 28.8 -6 6 0 926.31 33.1 -8 -6 0 486.35 18.4 8 -6 0 462.35 23.3 -8 6 0 450.05 23.6 10 -6 0 224.28 20.1 -10 6 0 241.58 20.3 -12 6 0 64.69 12.6 -14 -6 0 51.69 9.3 -14 6 0 34.9 13.1 -16 -6 0 31.7 9.5 -16 6 0 45.1 14.4 -18 -6 0 163.98 18.2 -18 6 0 179.18 23.3 -20 -6 0 83.89 11.5 -20 6 0 111.99 16.8 -22 -6 0 218.88 20.3 -22 6 0 257.67 25.9 -24 -6 0 83.09 12.2 -24 6 0 133.89 19.1 -26 -6 0 56.99 12.7 -26 6 0 112.49 19.5 1 -7 0 61.99 12.7 -1 -7 0 70.39 12.7 1 7 0 77.39 11.8 -1 7 0 67.19 12.5 -3 -7 0 6.5 7 3 -7 0 22.9 12 -3 -7 0 24.8 12.4 3 7 0 40.7 9.9 -3 7 0 25.4 12.7 5 -7 0 6.4 12.8 -5 -7 0 -3.7 5.8 -5 -7 0 5.3 12.6 -5 7 0 11.8 13 5 7 0 9.2 8.7 -7 -7 0 59.59 13.4 7 -7 0 79.49 14 -7 7 0 77.29 14.2 9 -7 0 31 13.4 -9 -7 0 54.59 14 -9 7 0 53.49 14.4 -13 -7 0 56.89 10.7 -13 7 0 12.1 15 -15 -7 0 31.4 11.4 -15 7 0 2.4 15 -17 -7 0 6.7 11.6 -17 7 0 10.4 16.4 -19 -7 0 8.4 11.8 -19 7 0 38.6 17.6 -21 -7 0 31.4 12.1 -21 7 0 52.39 19.2 -23 -7 0 10.4 12.3 -23 7 0 59.29 19.5 -25 -7 0 27.6 13.2 -25 7 0 57.29 20.9 0 -8 0 231.78 27.2 0 8 0 273.97 23.1 2 -8 0 63.89 15.8 -2 -8 0 73.29 15.5 2 8 0 75.29 13.6 -2 8 0 90.59 16.1 -4 -8 0 343.87 27.7 4 -8 0 349.77 28.7 -4 8 0 313.47 25.6 -6 -8 0 211.58 26.6 6 -8 0 227.48 28.5 -6 8 0 227.48 25.9 -8 -8 0 527.45 31.7 8 -8 0 512.15 31.8 -8 8 0 508.75 30.7 -10 -8 0 292.07 26.3 10 -8 0 277.07 28.4 -10 8 0 299.87 27.8 -12 -8 0 223.08 28 -12 8 0 228.38 27.2 -14 -8 0 68.89 12.2 -14 8 0 24.1 18 -16 -8 0 61.69 12.5 -16 8 0 34.2 18.6 -18 -8 0 7.4 12.8 -18 8 0 11 19.4 -20 -8 0 47.4 13.5 -20 8 0 30.2 21 -22 -8 0 29.9 14.2 -22 8 0 50.49 21.9 -1 -9 0 48.1 19.2 1 -9 0 34.1 18.7 -1 9 0 59.39 17.9 1 9 0 57.29 16.1 -3 -9 0 55.29 18.4 3 -9 0 61.99 19.7 -3 9 0 72.09 18.7 -5 -9 0 81.99 19.3 5 -9 0 96.89 21 -5 9 0 111.49 19.8 7 -9 0 70.39 20.5 -7 -9 0 83.39 21 -7 9 0 101.09 20 -9 -9 0 92.29 19.9 9 -9 0 69.29 20.2 -9 9 0 85.69 20.7 -11 -9 0 45.9 20.6 11 -9 0 -6.6 19.1 -11 9 0 31.6 20.7 -13 -9 0 16.1 20.4 -13 9 0 2.9 20.3 -15 -9 0 23.6 21.4 -15 9 0 23.9 21.4 -17 -9 0 0.5 22.4 -17 -9 0 17.9 14 -17 9 0 10.7 21.1 -19 -9 0 15.6 14 -19 9 0 3.1 21.5 0 -10 0 40.1 22.5 -2 -10 0 91.19 24.2 2 -10 0 91.99 23.4 -2 10 0 96.99 20.7 4 -10 0 114.29 24.5 -4 -10 0 102.99 22.9 -4 10 0 130.59 22.1 6 -10 0 58.79 24.5 -6 -10 0 56.39 22 -6 10 0 101.69 22.8 -8 -10 0 84.09 23.3 8 -10 0 72.39 22.8 -8 10 0 96.19 22.6 -10 -10 0 55.29 24.1 10 -10 0 14.2 22.6 -10 10 0 43.5 22.1 -12 -10 0 59.09 24.6 -12 10 0 52.29 23.2 -14 -10 0 9.8 24.7 -14 10 0 16 23.1 -16 -10 0 56.79 25.8 -16 10 0 63.09 24.7 1 -11 0 2.3 25.6 -1 -11 0 -19 24.8 3 -11 0 18.1 25.9 -3 -11 0 18 26.1 5 -11 0 -19.1 26.4 -5 -11 0 26.2 25.9 -5 11 0 52.49 23.4 7 -11 0 2.2 26.2 -7 -11 0 21.9 26.3 -7 11 0 41.9 23.4 9 -11 0 -27.5 24.6 -9 -11 0 33.8 26.3 -9 11 0 44.1 24.5 -11 -11 0 6.4 26.4 11 -11 0 -41.8 23.8 -11 11 0 48.1 25.1 -30 0 1 -5.2 8.9 -28 0 1 -13.3 8.3 -26 0 1 -13.5 7.4 -24 0 1 -5 7 -22 0 1 -5.2 6.5 -20 0 1 1.3 5.8 -20 0 1 3.7 6.7 -18 0 1 -0.8 5.3 -18 0 1 -2.7 5.5 -16 0 1 -3.7 4.7 -16 0 1 0.1 5.3 -14 0 1 -3.9 4.5 -14 0 1 2.3 4.9 -12 0 1 1.1 4.8 -12 0 1 -3.6 4 -10 0 1 0.9 3.9 -10 0 1 6.3 4.7 -8 0 1 4.9 4.6 -8 0 1 -0.2 3.7 -6 0 1 -1.5 3.3 -6 0 1 3.1 4.3 -4 0 1 3.1 3.3 -4 0 1 0.8 2.5 -2 0 1 1.4 1.3 -2 0 -1 0.7 1.8 -2 0 -1 0 1.4 -4 0 -1 2.5 2.5 -4 0 -1 0.6 3 -6 0 -1 0.1 3.9 -6 0 -1 -1.3 3.4 -8 0 -1 5.6 3.7 -8 0 -1 5.5 4.4 -10 0 -1 23.4 4.8 -10 0 -1 19.5 4.2 -12 0 -1 21.4 4.5 -12 0 -1 27 5.2 -14 0 -1 0.9 4.2 -14 0 -1 5.9 5.1 -16 0 -1 -1.1 4.4 -16 0 -1 1 5.1 -18 0 -1 -2.1 4.9 -18 0 -1 -1.7 5.3 -20 0 -1 1.6 6.2 -20 0 -1 2.3 5.7 -22 0 -1 1.3 6.4 -24 0 -1 -0.9 7 -26 0 -1 -4.9 7.6 -28 0 -1 -15.2 8.2 -30 0 -1 -11.1 8.6 -31 -1 1 71.29 10.5 -31 1 1 64.69 10.4 -29 -1 1 -5.6 8.8 -29 1 1 -5.7 8.5 -27 -1 1 162.68 16.3 -27 1 1 159.98 16.1 -25 -1 1 7.9 7.5 -25 1 1 15.4 7.4 -23 -1 1 24.4 7.2 -23 1 1 19.2 7 -23 1 1 40.5 9.4 -21 -1 1 -0.2 6.1 -21 1 1 -3 6 -21 1 1 0.6 8 -19 -1 1 323.77 15.3 -19 1 1 329.67 15.1 -19 1 1 325.37 15.5 -17 -1 1 171.48 11.2 -17 -1 1 166.18 9.2 -17 1 1 176.18 11.1 -17 1 1 157.98 11.6 -15 -1 1 645.04 21.7 -15 -1 1 621.24 20.1 -15 1 1 648.04 21.2 -15 1 1 617.54 21.6 -13 -1 1 147.29 7.8 -13 -1 1 159.08 9.8 -13 1 1 141.89 10 -13 1 1 151.28 9.1 -11 -1 1 10.8 4.3 -11 1 1 7 3.9 -11 1 1 12.3 5.8 -9 -1 1 3.1 3.9 -9 1 1 4.4 3.6 -9 1 1 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97.49 10.1 -6 2 3 99.69 6.4 -4 -2 3 5.6 3.6 -4 -2 3 1.6 4.7 4 -2 -3 7.2 3.2 -4 2 3 3.3 2.9 -4 2 3 2.1 6.1 -2 -2 3 2547.25 75.69 2 -2 -3 2396.96 74.49 -2 -2 3 2532.75 73.49 2 2 -3 2546.45 73.39 -2 2 3 2567.14 74.29 0 -2 3 34 4.8 0 -2 3 41.5 4.7 0 2 -3 30.6 5 0 2 3 33.1 5.4 2 -2 3 10.5 4.4 2 2 3 5.8 4.8 -2 2 -3 0 5 -4 -2 -3 740.53 22.5 -4 2 -3 703.73 23.3 -6 -2 -3 1191.68 35.3 -6 -2 -3 1166.28 34.6 -6 2 -3 1155.18 36 -6 2 -3 1155.28 34.4 -8 -2 -3 402.16 14.6 -8 2 -3 404.66 13.4 -8 2 -3 390.46 15.8 -10 -2 -3 33.3 5 -10 2 -3 42.4 7 -10 2 -3 35.8 4 -12 -2 -3 3.1 4.8 -12 2 -3 0 6.9 -12 2 -3 0.8 3.9 -14 -2 -3 131.89 10.2 -14 2 -3 125.39 11.5 -14 2 -3 129.09 9.1 -16 -2 -3 46.7 6.6 -16 -2 -3 38.9 5.9 -16 2 -3 39.1 5.2 -16 2 -3 38.3 8 -18 -2 -3 17.4 5.8 -18 2 -3 14.4 5.2 -18 2 -3 19.5 8 -20 -2 -3 13.3 5.7 -20 2 -3 25.5 8.9 -20 2 -3 14.9 5.9 -22 -2 -3 7.8 6 -22 2 -3 6.1 6.5 -22 2 -3 12 9.5 -24 -2 -3 25.7 7.2 -24 2 -3 39.6 10.7 -24 2 -3 32.5 7.6 -26 -2 -3 20.2 8.2 -26 2 -3 4.7 7.9 -26 2 -3 20.4 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97.29 18.4 2 -2 -26 11.8 16.1 2 2 -26 4 17.4 0 -2 -26 41.7 18 0 2 -26 37.5 18.1 -2 -2 -26 85.49 18.8 -2 2 -26 75.49 18.6 -4 -2 -26 52.39 18.7 -4 2 -26 33 18.3 -6 -2 -26 50.89 20.3 -6 2 -26 61.99 19.9 -8 -2 -26 5.9 21.3 -8 2 -26 -18.5 19.9 -10 -2 -26 18.6 22.1 -10 2 -26 8.6 21.2 -17 -3 26 8.2 16.8 -15 -3 26 15.9 16.6 15 -3 -26 0.2 17.3 -13 -3 26 90.49 16.6 13 -3 -26 120.59 19.3 13 3 -26 115.39 26.9 11 -3 -26 115.19 18.7 11 3 -26 126.39 18.8 9 -3 -26 48.3 17.6 9 3 -26 41.3 17.9 7 -3 -26 -15.2 16.9 7 3 -26 8.3 17.8 5 -3 -26 50.49 17.2 5 3 -26 26.4 18.5 3 -3 -26 8.8 17.3 3 3 -26 4.1 18.1 1 -3 -26 17.3 17.6 1 3 -26 21.3 18.2 -1 -3 -26 74.19 19.3 -1 3 -26 51.99 19.5 -3 -3 -26 346.77 30.1 -3 3 -26 340.97 32.1 -5 -3 -26 17.4 19.8 -5 3 -26 7.4 21 -7 -3 -26 -6.6 20.9 -7 3 -26 -13.5 21.1 -9 -3 -26 45.1 22.5 -9 3 -26 8.2 22.3 -14 -4 26 53.49 17.4 12 -4 -26 -0.9 18 -12 -4 26 2.5 16.4 10 -4 -26 82.49 19.1 10 4 -26 69.39 18.9 8 -4 -26 -4.8 17.4 8 4 -26 -21.7 17.9 6 -4 -26 108.39 19.6 6 4 -26 75.29 19.7 4 -4 -26 60.79 19.1 4 4 -26 36.1 19.8 2 -4 -26 63.99 19.1 2 4 -26 64.99 21.1 0 -4 -26 69.69 19.8 0 4 -26 62.39 21.8 -2 -4 -26 234.48 29.9 -2 4 -26 212.88 31.7 -4 -4 -26 9.1 21.3 -4 4 -26 -0.8 22.4 -6 -4 -26 95.99 21.5 -6 4 -26 68.79 24 -8 -4 -26 42.7 22 -8 4 -26 -0.9 24.3 -11 -5 26 15.1 16.7 9 -5 -26 16.6 18.8 7 -5 -26 18.3 19.8 7 5 -26 -6.6 20.6 5 -5 -26 89.09 20.8 5 5 -26 108.49 23 3 -5 -26 15.3 20.5 3 5 -26 -2.2 22 1 -5 -26 24.3 20.1 1 5 -26 -1.4 22.8 -1 -5 -26 50.49 21.4 -1 5 -26 -15.1 23.2 -3 -5 -26 -5.2 21.4 -3 5 -26 -47.5 24 -5 -5 -26 7.3 22.8 -5 5 -26 -29.2 25 6 -6 -26 79.59 22.6 6 6 -26 36.1 29 4 -6 -26 82.59 22.4 4 6 -26 13.7 24.6 2 -6 -26 80.09 22.4 2 6 -26 63.19 26 -16 0 27 -3.6 14.2 16 0 -27 -9.8 16.1 14 0 -27 -9.4 15.4 12 0 -27 2.6 15.9 10 0 -27 -11.8 15.6 8 0 -27 -2.8 16.2 6 0 -27 -14.4 16.5 4 0 -27 0.1 16.4 2 0 -27 -1.3 16.5 0 0 -27 8.7 16.8 -2 0 -27 -16.6 17.6 -4 0 -27 4.9 18.3 -6 0 -27 -22 18.9 -8 0 -27 -1.2 19.6 -10 0 -27 -3.8 20 17 -1 -27 11.7 17.3 -17 -1 27 6.9 14.6 -17 1 27 5.9 14.9 17 1 -27 1.4 17.3 15 -1 -27 3.9 17.1 -15 -1 27 17.4 14.5 15 1 -27 5.3 15.8 13 -1 -27 176.98 24.5 13 1 -27 179.78 24.6 11 -1 -27 217.28 25.2 11 1 -27 256.97 25 9 -1 -27 377.66 26.8 9 1 -27 399.96 27.7 7 -1 -27 164.58 23.8 7 1 -27 192.18 23.8 5 -1 -27 71.89 17.7 5 1 -27 51.99 17 3 -1 -27 23.2 17.6 3 1 -27 13.1 16.8 1 -1 -27 -3.2 16.4 1 1 -27 -7 17.2 -1 -1 -27 38.8 17.9 -1 1 -27 39.9 17.8 -3 -1 -27 26.1 18.8 -3 1 -27 23.1 18.5 -5 -1 -27 181.88 22.3 -5 1 -27 186.08 27.9 -7 -1 -27 224.08 29.5 -7 1 -27 177.58 21.8 -9 -1 -27 22 21.6 -9 1 -27 4.7 20.3 -16 -2 27 42.5 16.1 16 -2 -27 39.7 18.3 -14 -2 27 22.5 15.5 14 -2 -27 12 17.5 14 2 -27 12.6 16.1 12 -2 -27 -7.9 16.9 12 2 -27 0.4 15.9 10 -2 -27 -1.4 17.4 10 2 -27 -5.3 16.3 8 -2 -27 34.1 17 8 2 -27 25.2 17 6 -2 -27 22.9 17 6 2 -27 9.5 17.2 4 -2 -27 127.89 18.9 4 2 -27 123.09 19.6 2 -2 -27 0.7 17.1 2 2 -27 -31.7 17.4 0 -2 -27 0.5 18.3 0 2 -27 -0.9 18.3 -2 -2 -27 20.5 18.3 -2 2 -27 15.9 18.8 -4 -2 -27 12.8 19.6 -4 2 -27 33.3 19.1 -6 -2 -27 7.5 20.1 -6 2 -27 9.3 19.3 -8 -2 -27 32.2 21.8 -8 2 -27 3.3 21.4 15 -3 -27 61.79 19.7 -15 -3 27 67.59 17.2 -13 -3 27 229.98 28.1 13 -3 -27 240.98 26.7 11 -3 -27 338.27 27.8 11 3 -27 335.97 28 9 -3 -27 149.69 20.2 9 3 -27 166.98 20.3 7 -3 -27 133.39 20.4 7 3 -27 116.79 20.1 5 -3 -27 104.29 18.9 5 3 -27 88.49 20.2 3 -3 -27 31.6 17.9 3 3 -27 27.2 19.1 1 -3 -27 19.3 18.3 1 3 -27 -3.6 18.8 -1 -3 -27 68.29 20.5 -1 3 -27 33.7 20.3 -3 -3 -27 148.79 21.7 -3 3 -27 149.09 22.4 -5 -3 -27 56.29 21.1 -5 3 -27 11.6 21.4 -7 -3 -27 6.9 21.5 -7 3 -27 -12.4 21.7 -12 -4 27 29.2 16.9 12 -4 -27 27.1 19.5 10 -4 -27 28.1 18.9 10 4 -27 24.6 19 8 -4 -27 2.4 19 8 4 -27 -33 18.6 6 -4 -27 7.4 18.6 6 4 -27 -21.1 19.3 4 -4 -27 24 19.3 4 4 -27 0.8 20.2 2 -4 -27 10.6 19.5 2 4 -27 7.7 20.6 0 -4 -27 40.3 19.7 0 4 -27 4.4 21.3 -2 -4 -27 28.2 20.6 -2 4 -27 4.6 22.3 -4 -4 -27 -3 21.8 -4 4 -27 11.6 23.2 9 -5 -27 -0.6 20.3 7 -5 -27 17.8 19.8 7 5 -27 8.6 21.6 5 -5 -27 64.89 21.7 5 5 -27 37.3 22.7 3 -5 -27 82.99 22.2 3 5 -27 58.49 23.6 1 -5 -27 44.6 20.8 1 5 -27 22.8 24 -1 -5 -27 139.59 22.8 -1 5 -27 82.89 25.3 14 0 -28 -4.2 16.2 12 0 -28 262.87 25.4 10 0 -28 20.9 16.9 8 0 -28 145.09 19.9 6 0 -28 -6.6 17 4 0 -28 52.09 17.8 2 0 -28 -1.4 17.2 0 0 -28 105.19 19.5 -2 0 -28 6.6 18.5 -4 0 -28 201.68 29 -6 0 -28 33 20.6 -8 0 -28 297.77 31.7 15 -1 -28 17.9 17.7 15 1 -28 -2.1 16.9 13 -1 -28 17.5 17 13 1 -28 16.3 17.2 11 -1 -28 -12.6 16.7 11 1 -28 -23.2 16.7 9 -1 -28 22 16.7 9 1 -28 -10 16.6 7 -1 -28 64.89 17.9 7 1 -28 35.8 17.3 5 -1 -28 14.5 17.4 5 1 -28 4.8 17 3 -1 -28 15 17.7 3 1 -28 20.5 18.1 1 -1 -28 10.2 17.1 1 1 -28 0.7 18.3 -1 -1 -28 -2.5 18.1 -1 1 -28 2.4 18.5 -3 -1 -28 -4.6 18.6 -3 1 -28 9.6 18.9 -5 -1 -28 -7.6 20.2 -5 1 -28 -8.5 18.8 -7 -1 -28 -2.2 20.8 -7 1 -28 -5.2 19.8 14 -2 -28 124.19 19.6 14 2 -28 95.59 18 12 -2 -28 290.97 27.3 12 2 -28 282.07 25.7 10 -2 -28 230.78 26.1 10 2 -28 214.58 25.9 8 -2 -28 205.38 25.2 8 2 -28 281.37 27.1 6 -2 -28 135.49 19 6 2 -28 130.69 20.5 4 -2 -28 5.4 17 4 2 -28 14.1 18.4 2 -2 -28 -0.5 18.4 2 2 -28 -14.8 18.1 0 -2 -28 39.6 19.4 0 2 -28 43.4 19.3 -2 -2 -28 89.49 20.2 -2 2 -28 53.99 20.1 -4 -2 -28 146.49 22.4 -4 2 -28 113.59 21.6 -6 -2 -28 11.2 21.2 -6 2 -28 4.8 20.4 11 -3 -28 1.2 19.3 11 3 -28 -7 18.5 9 -3 -28 9.9 18.7 9 3 -28 -15.9 18.4 7 -3 -28 73.39 19.2 7 3 -28 44 19.5 5 -3 -28 18.4 17.7 5 3 -28 -5.4 19.2 3 -3 -28 7.2 18 3 3 -28 -2.3 19.3 1 -3 -28 85.09 20.3 1 3 -28 59.59 20.4 -1 -3 -28 5.4 20.3 -1 3 -28 11.9 20.2 -3 -3 -28 23.3 20.1 -3 3 -28 27.2 21.4 -5 -3 -28 -16.3 20.9 -5 3 -28 -32.1 22.2 8 -4 -28 -0.9 19.4 8 4 -28 -33.6 19.4 6 -4 -28 88.89 20.8 6 4 -28 48.4 20.9 4 -4 -28 23.9 19.5 4 4 -28 13.4 20.4 2 -4 -28 91.39 20.7 2 4 -28 74.79 22.5 0 -4 -28 95.39 21.6 0 4 -28 64.79 23.6 12 0 -29 -16.9 16.8 10 0 -29 0.4 17.7 8 0 -29 -2.5 17.5 6 0 -29 7 17.6 4 0 -29 -1.5 17.6 2 0 -29 -22.1 17.6 0 0 -29 -3.2 18.2 -2 0 -29 6.8 19.5 -4 0 -29 4.6 19.8 11 -1 -29 256.27 26.1 11 1 -29 284.97 27.2 9 -1 -29 29 17.2 9 1 -29 19.7 17.4 7 -1 -29 99.89 19 7 1 -29 121.79 19.1 5 -1 -29 8.2 18.7 5 1 -29 -6.6 17.7 3 -1 -29 36 18.5 3 1 -29 30.6 18.7 1 -1 -29 85.59 19 1 1 -29 86.49 19.9 -1 -1 -29 90.09 20.4 -1 1 -29 79.69 20.3 -3 -1 -29 151.48 22 -3 1 -29 176.38 22.1 10 -2 -29 22.3 18.2 10 2 -29 22.5 18.1 8 -2 -29 23.4 17.5 8 2 -29 12.7 18.6 6 -2 -29 43.9 18 6 2 -29 45 19.5 4 -2 -29 -16.2 18 4 2 -29 -10.1 18.8 2 -2 -29 -4.6 19.2 2 2 -29 -15.3 19.4 0 -2 -29 60.19 19.5 0 2 -29 51.99 20.1 -2 -2 -29 -27.6 19.4 -2 2 -29 6.4 20.3 7 -3 -29 64.29 19.9 7 3 -29 47.1 20.3 5 -3 -29 54.99 18.6 5 3 -29 63.59 20.5 3 -3 -29 18.7 19.1 3 3 -29 -6.1 19.7 1 -3 -29 100.79 21.1 1 3 -29 85.29 21.4 8 0 -30 70.49 19.5 6 0 -30 14 18.2 4 0 -30 -8.4 18.3 2 0 -30 128.89 20.5 0 0 -30 69.89 20 7 -1 -30 -14.6 18.9 7 1 -30 -0.9 18.3 5 -1 -30 0.5 18.7 5 1 -30 -0.6 18.4 3 -1 -30 26.7 18.9 3 1 -30 2.5 18.9 1 -1 -30 7.8 18.5 1 1 -30 -0.5 19.5 loop_ _restr_distance_atom_site_label_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param _restr_distance_diff C25a P1 1 1.8100 0.0200 0.0374 C25a P2 1 2.8600 0.0400 -0.0316 C26a P1 1 2.8600 0.0400 0.1201 C26a P2 1 1.8100 0.0200 -0.0423 C26a C25a 1 1.5400 0.0200 -0.0152 loop_ _restr_u_iso_atom_site_label _restr_u_iso_weight_param C26 0.0050 C1 0.0100 C2 0.0100 C3 0.0100 C4 0.0100 C5 0.0100 C6 0.0100 C19 0.0100 C20 0.0100 C21 0.0100 C22 0.0100 C23 0.0100 C24 0.0100 C25 0.0050 C39 0.1000 C40 0.1000 C41 0.1000 C38 0.1000 C1a 0.0100 C2a 0.0100 C3a 0.0100 C4a 0.0100 C5a 0.0100 C6a 0.0100 C25a 0.0050 C26a 0.0050 C19a 0.0100 C20a 0.0100 C21a 0.0100 C22a 0.0100 C23a 0.0100 C24a 0.0100 loop_ _restr_u_rigid_atom_site_label_1 _restr_u_rigid_atom_site_label_2 _restr_u_rigid_target_weight_param _restr_u_rigid_u_parallel _restr_u_rigid_diff C26 C25 0.0100 0.0258 0.0005 C1 C2 0.0100 0.0314 -0.0054 C1 C3 0.0100 0.0295 -0.0019 C1 C5 0.0100 0.0379 -0.0016 C1 C6 0.0100 0.0372 0.0000 C2 C3 0.0100 0.0318 -0.0021 C2 C4 0.0100 0.0339 -0.0016 C2 C6 0.0100 0.0358 0.0015 C3 C4 0.0100 0.0386 0.0014 C3 C5 0.0100 0.0380 -0.0022 C4 C5 0.0100 0.0398 -0.0029 C4 C6 0.0100 0.0344 0.0014 C5 C6 0.0100 0.0383 0.0050 C19 C20 0.0100 0.0298 -0.0029 C19 C21 0.0100 0.0294 -0.0025 C19 C23 0.0100 0.0313 -0.0056 C19 C24 0.0100 0.0322 -0.0071 C20 C21 0.0100 0.0290 -0.0016 C20 C22 0.0100 0.0322 -0.0011 C20 C24 0.0100 0.0368 -0.0044 C21 C22 0.0100 0.0411 0.0005 C21 C23 0.0100 0.0456 -0.0068 C22 C23 0.0100 0.0514 -0.0015 C22 C24 0.0100 0.0417 0.0015 C23 C24 0.0100 0.0375 -0.0006 C39 C40 0.0100 0.0854 -0.0006 C39 C41 0.0100 0.0604 0.0012 C39 C38 0.0100 0.1210 -0.0019 C40 C41 0.0100 0.0944 0.0020 C40 C38 0.0100 0.0743 -0.0042 C1a C2a 0.0100 0.0330 -0.0016 C1a C3a 0.0100 0.0354 0.0007 C1a C5a 0.0100 0.0437 0.0003 C1a C6a 0.0100 0.0382 0.0042 C2a C3a 0.0100 0.0384 -0.0014 C2a C4a 0.0100 0.0433 -0.0050 C2a C6a 0.0100 0.0361 0.0017 C3a C4a 0.0100 0.0516 -0.0014 C3a C5a 0.0100 0.0477 -0.0015 C4a C5a 0.0100 0.0462 0.0003 C4a C6a 0.0100 0.0371 0.0056 C5a C6a 0.0100 0.0381 0.0060 C25a C26a 0.0100 0.0322 -0.0089 C19a C20a 0.0100 0.0372 0.0003 C19a C21a 0.0100 0.0363 -0.0020 C19a C23a 0.0100 0.0300 -0.0052 C19a C24a 0.0100 0.0295 -0.0002 C20a C21a 0.0100 0.0318 -0.0007 C20a C22a 0.0100 0.0342 -0.0048 C20a C24a 0.0100 0.0356 0.0038 C21a C22a 0.0100 0.0446 -0.0003 C21a C23a 0.0100 0.0488 0.0018 C22a C23a 0.0100 0.0525 -0.0031 C22a C24a 0.0100 0.0419 0.0016 C23a C24a 0.0100 0.0379 0.0018 loop_ _restr_u_similar_atom_site_label_1 _restr_u_similar_atom_site_label_2 _restr_u_similar_weight_param C26 C25 0.0400 C1 C2 0.0400 C1 C6 0.0400 C2 C3 0.0400 C3 C4 0.0400 C4 C5 0.0400 C5 C6 0.0400 C19 C20 0.0400 C19 C24 0.0400 C20 C21 0.0400 C21 C22 0.0400 C22 C23 0.0400 C23 C24 0.0400 C39 C40 0.0400 C39 C38 0.0400 C40 C41 0.0400 C1a C2a 0.0400 C1a C6a 0.0400 C2a C3a 0.0400 C3a C4a 0.0400 C4a C5a 0.0400 C5a C6a 0.0400 C25a C26a 0.0400 C19a C20a 0.0400 C19a C24a 0.0400 C20a C21a 0.0400 C21a C22a 0.0400 C22a C23a 0.0400 C23a C24a 0.0400