#------------------------------------------------------------------------------ #$Date: 2025-01-10 01:49:26 +0200 (Fri, 10 Jan 2025) $ #$Revision: 297252 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573670.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_1573670 _journal_paper_doi 10.1039/D4DT03378G _chemical_formula_sum 'C20 H26 B10 N P' _chemical_formula_weight 419.49 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-10-23 deposited with the CCDC. 2025-01-09 downloaded from the CCDC. ; _cell_angle_alpha 79.222(1) _cell_angle_beta 67.177(1) _cell_angle_gamma 63.665(1) _cell_formula_units_Z 6 _cell_length_a 15.1375(1) _cell_length_b 16.6265(1) _cell_length_c 16.7014(1) _cell_measurement_reflns_used 42790 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.02 _cell_measurement_theta_min 5.20 _cell_volume 3471.70(5) _computing_cell_refinement 'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)' _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix-Arc 150' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0429 _diffrn_reflns_av_unetI/netI 0.0071 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 164572 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 70.230 _diffrn_reflns_theta_min 2.871 _exptl_absorpt_coefficient_mu 1.086 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.730 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.204 _exptl_crystal_description Plate _exptl_crystal_F_000 1308 _exptl_crystal_size_max 0.110 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.060 _refine_diff_density_max 1.331 _refine_diff_density_min -0.484 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.327 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 889 _refine_ls_number_reflns 23827 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.327 _refine_ls_R_factor_all 0.1050 _refine_ls_R_factor_gt 0.1031 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2696 _refine_ls_wR_factor_ref 0.2735 _reflns_Friedel_coverage 0.000 _reflns_number_gt 22178 _reflns_number_total 23827 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03378g2.cif _cod_data_source_block IB3 _cod_database_code 1573670 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.890 _shelx_estimated_absorpt_t_max 0.938 _shelx_res_file ; TITL shelxt_a.res in P-1 shelx.res created by SHELXL-2019/3 at 17:31:20 on 16-Oct-2024 CELL 1.54184 15.1375 16.6265 16.7014 79.222 67.177 63.665 ZERR 6.00 0.0001 0.0001 0.0001 0.001 0.001 0.001 LATT 1 SFAC C H B N P UNIT 120 156 60 6 6 MERG 0 FMAP 2 PLAN 20 SIZE 0.060 0.090 0.110 ACTA L.S. 20 TEMP -173.00 WGHT 0.200000 FVAR 2.96343 MOLE 1 P1 5 0.731085 0.071551 0.274906 11.00000 0.01739 0.01942 = 0.01495 0.00005 -0.00540 -0.01110 N1 4 0.714742 0.153789 0.211433 11.00000 0.03151 0.02718 = 0.02459 0.00677 -0.01589 -0.01976 B3 3 0.743357 0.225527 0.184422 11.00000 0.02085 0.02260 = 0.01824 -0.00119 -0.00588 -0.01159 B4 3 0.652023 0.337758 0.167872 11.00000 0.01841 0.02240 = 0.01826 -0.00549 -0.00435 -0.00843 AFIX 153 H4 2 0.572408 0.346533 0.172604 11.00000 -1.20000 AFIX 0 B5 3 0.664900 0.424301 0.203908 11.00000 0.02135 0.02114 = 0.02429 -0.00491 -0.00943 -0.00761 AFIX 153 H5 2 0.595804 0.488291 0.230771 11.00000 -1.20000 AFIX 0 B6 3 0.767717 0.372934 0.247276 11.00000 0.02562 0.02457 = 0.02480 -0.00105 -0.01112 -0.01425 AFIX 153 H6 2 0.766970 0.402049 0.302950 11.00000 -1.20000 AFIX 0 B7 3 0.870790 0.228867 0.125302 11.00000 0.01564 0.02209 = 0.02374 -0.00130 -0.00697 -0.00768 AFIX 153 H7 2 0.940259 0.164293 0.100853 11.00000 -1.20000 AFIX 0 B8 3 0.767984 0.280834 0.081534 11.00000 0.01387 0.01973 = 0.01668 -0.00149 -0.00457 -0.00707 AFIX 153 H8 2 0.768095 0.251968 0.026022 11.00000 -1.20000 AFIX 0 B9 3 0.718759 0.399085 0.092070 11.00000 0.02446 0.01783 = 0.02219 0.00034 -0.00986 -0.00845 AFIX 153 H9 2 0.685798 0.447181 0.043831 11.00000 -1.20000 AFIX 0 B10 3 0.792124 0.420847 0.141482 11.00000 0.02658 0.02310 = 0.02592 0.00193 -0.01187 -0.01433 AFIX 153 H10 2 0.808255 0.482588 0.125999 11.00000 -1.20000 AFIX 0 B11 3 0.885697 0.315058 0.162072 11.00000 0.01915 0.02470 = 0.02844 0.00219 -0.00982 -0.01330 AFIX 153 H11 2 0.963842 0.306252 0.161177 11.00000 -1.20000 AFIX 0 B12 3 0.855217 0.332037 0.065802 11.00000 0.02043 0.02712 = 0.02018 0.00091 -0.00448 -0.01435 AFIX 153 H12 2 0.913181 0.335762 0.000071 11.00000 -1.20000 AFIX 0 C1 1 0.688921 0.321421 0.253773 11.00000 0.02148 0.02731 = 0.01577 -0.00331 -0.00329 -0.01407 C2 1 0.812109 0.259435 0.231470 11.00000 0.02467 0.02661 = 0.02438 0.00053 -0.00948 -0.01486 C3 1 0.846506 -0.027868 0.226423 11.00000 0.01842 0.02660 = 0.02108 -0.00532 -0.00408 -0.01398 C4 1 0.898964 -0.026569 0.136896 11.00000 0.02781 0.03437 = 0.02253 -0.00567 -0.00273 -0.02014 AFIX 43 H4A 2 0.873128 0.024897 0.102829 11.00000 -1.20000 AFIX 0 C5 1 0.989748 -0.101414 0.097599 11.00000 0.03028 0.04711 = 0.02479 -0.01603 0.00458 -0.02467 AFIX 43 H5A 2 1.025492 -0.100726 0.036667 11.00000 -1.20000 AFIX 0 C6 1 1.027696 -0.176278 0.146868 11.00000 0.02015 0.03530 = 0.03584 -0.02074 0.00064 -0.01109 AFIX 43 H6A 2 1.090206 -0.226413 0.119968 11.00000 -1.20000 AFIX 0 C7 1 0.974548 -0.178412 0.235830 11.00000 0.02298 0.02856 = 0.03691 -0.00862 -0.01038 -0.00854 AFIX 43 H7A 2 1.000197 -0.230419 0.269402 11.00000 -1.20000 AFIX 0 C8 1 0.884249 -0.104868 0.275658 11.00000 0.01912 0.02713 = 0.02189 -0.00551 -0.00424 -0.01094 AFIX 43 H8A 2 0.847929 -0.106678 0.336384 11.00000 -1.20000 AFIX 0 C9 1 0.619923 0.042529 0.308187 11.00000 0.01620 0.01807 = 0.01668 -0.00384 -0.00365 -0.00803 C10 1 0.548063 0.083654 0.264250 11.00000 0.02297 0.02086 = 0.01897 0.00057 -0.00996 -0.01098 AFIX 43 H10A 2 0.556940 0.127122 0.219644 11.00000 -1.20000 AFIX 0 C11 1 0.463297 0.060464 0.286315 11.00000 0.01957 0.02411 = 0.02084 -0.00409 -0.00842 -0.00955 AFIX 43 H11A 2 0.414384 0.088162 0.256649 11.00000 -1.20000 AFIX 0 C12 1 0.450465 -0.002857 0.351389 11.00000 0.01772 0.02433 = 0.02280 -0.00446 -0.00553 -0.01132 AFIX 43 H12A 2 0.392865 -0.018658 0.366111 11.00000 -1.20000 AFIX 0 C13 1 0.521716 -0.043496 0.395369 11.00000 0.02084 0.02051 = 0.02184 0.00189 -0.00706 -0.01125 AFIX 43 H13 2 0.512694 -0.086958 0.439941 11.00000 -1.20000 AFIX 0 C14 1 0.606095 -0.020389 0.373974 11.00000 0.01750 0.02012 = 0.02090 -0.00040 -0.00760 -0.00763 AFIX 43 H14 2 0.654270 -0.047641 0.404356 11.00000 -1.20000 AFIX 0 C15 1 0.742322 0.089647 0.373124 11.00000 0.01907 0.01822 = 0.01678 -0.00007 -0.00542 -0.01074 C16 1 0.651805 0.147060 0.435243 11.00000 0.01748 0.02419 = 0.02195 -0.00235 -0.00612 -0.01043 AFIX 43 H16 2 0.585626 0.168705 0.428208 11.00000 -1.20000 AFIX 0 C17 1 0.657899 0.172422 0.506460 11.00000 0.02243 0.02952 = 0.02232 -0.00824 -0.00190 -0.01126 AFIX 43 H17 2 0.596258 0.211502 0.547990 11.00000 -1.20000 AFIX 0 C18 1 0.754932 0.140430 0.517182 11.00000 0.03128 0.03264 = 0.02096 -0.00501 -0.01054 -0.01697 AFIX 43 H18 2 0.759314 0.157567 0.566219 11.00000 -1.20000 AFIX 0 C19 1 0.844827 0.083752 0.456463 11.00000 0.02573 0.03183 = 0.03068 -0.00374 -0.01423 -0.01205 AFIX 43 H19 2 0.910607 0.061684 0.464316 11.00000 -1.20000 AFIX 0 C20 1 0.839366 0.058969 0.384105 11.00000 0.01916 0.02471 = 0.02277 -0.00567 -0.00887 -0.00779 AFIX 43 H20 2 0.901566 0.021153 0.342021 11.00000 -1.20000 AFIX 0 H1 2 0.641430 0.312950 0.308057 11.00000 0.03093 H2 2 0.832740 0.213347 0.281114 11.00000 0.03191 MOLE 2 P2 5 0.702647 0.424322 0.613635 11.00000 0.01800 0.01707 = 0.01490 -0.00049 -0.00614 -0.00917 N2 4 0.676064 0.514918 0.561357 11.00000 0.02495 0.02207 = 0.02382 0.00276 -0.01301 -0.01261 B103 3 0.713728 0.581164 0.537311 11.00000 0.02136 0.01941 = 0.02238 0.00038 -0.01088 -0.00872 B104 3 0.649531 0.691806 0.495898 11.00000 0.01891 0.01681 = 0.01670 -0.00147 -0.00654 -0.00679 AFIX 153 H104 2 0.577703 0.706530 0.481028 11.00000 -1.20000 AFIX 0 B105 3 0.660137 0.777071 0.537133 11.00000 0.02659 0.01835 = 0.02502 0.00031 -0.01386 -0.00883 AFIX 153 H105 2 0.595865 0.846372 0.548726 11.00000 -1.20000 AFIX 0 B106 3 0.733704 0.726509 0.607700 11.00000 0.03505 0.02097 = 0.03448 0.00217 -0.02266 -0.01320 AFIX 153 H106 2 0.718695 0.761121 0.666047 11.00000 -1.20000 AFIX 0 B107 3 0.846795 0.570033 0.506254 11.00000 0.01861 0.02861 = 0.03920 0.00074 -0.01290 -0.01210 AFIX 153 H107 2 0.909781 0.500115 0.498572 11.00000 -1.20000 AFIX 0 B108 3 0.777978 0.617848 0.433382 11.00000 0.01604 0.02217 = 0.02238 -0.00337 0.00060 -0.00809 AFIX 153 H108 2 0.794443 0.582607 0.374920 11.00000 -1.20000 AFIX 0 B109 3 0.743363 0.735710 0.431145 11.00000 0.02877 0.02390 = 0.02384 0.00165 -0.00607 -0.01502 AFIX 153 H109 2 0.735479 0.777850 0.371502 11.00000 -1.20000 AFIX 0 B110 3 0.795404 0.757244 0.500869 11.00000 0.02962 0.02747 = 0.04454 0.00470 -0.01659 -0.01908 AFIX 153 H110 2 0.821569 0.813260 0.487313 11.00000 -1.20000 AFIX 0 B111 3 0.861360 0.652290 0.546258 11.00000 0.02625 0.02800 = 0.05547 0.00200 -0.02128 -0.01534 AFIX 153 H111 2 0.931345 0.637785 0.563819 11.00000 -1.20000 AFIX 0 B112 3 0.867927 0.658210 0.437640 11.00000 0.02195 0.03419 = 0.04392 -0.00359 -0.00134 -0.01659 AFIX 153 H112 2 0.943117 0.648496 0.382186 11.00000 -1.20000 AFIX 0 C101 1 0.651273 0.684594 0.598453 11.00000 0.03794 0.02149 = 0.02858 0.00161 -0.01942 -0.01292 C102 1 0.765798 0.614300 0.601579 11.00000 0.03331 0.02079 = 0.03160 0.00451 -0.02229 -0.01340 C103 1 0.817233 0.331842 0.552736 11.00000 0.02003 0.02043 = 0.01837 -0.00332 -0.00416 -0.01183 C104 1 0.855470 0.341616 0.462259 11.00000 0.02806 0.02694 = 0.01900 -0.00235 -0.00433 -0.01658 AFIX 43 H10B 2 0.820956 0.395629 0.434972 11.00000 -1.20000 AFIX 0 C105 1 0.943231 0.273051 0.412383 11.00000 0.03376 0.03497 = 0.01889 -0.00724 0.00080 -0.02229 AFIX 43 H10C 2 0.967733 0.279460 0.350884 11.00000 -1.20000 AFIX 0 C106 1 0.995488 0.195062 0.451879 11.00000 0.01880 0.03117 = 0.03490 -0.01593 0.00131 -0.01223 AFIX 43 H10D 2 1.056933 0.148791 0.417517 11.00000 -1.20000 AFIX 0 C107 1 0.958327 0.184305 0.541568 11.00000 0.02149 0.02356 = 0.03497 -0.00817 -0.00833 -0.00786 AFIX 43 H10E 2 0.994484 0.130675 0.568351 11.00000 -1.20000 AFIX 0 C108 1 0.868380 0.251703 0.592405 11.00000 0.01886 0.02267 = 0.02055 -0.00339 -0.00428 -0.00953 AFIX 43 H10F 2 0.841790 0.243482 0.653593 11.00000 -1.20000 AFIX 0 C109 1 0.593352 0.393393 0.645517 11.00000 0.01747 0.01703 = 0.01706 -0.00371 -0.00522 -0.00677 C110 1 0.522806 0.434200 0.600285 11.00000 0.02479 0.02360 = 0.02126 -0.00153 -0.01048 -0.01127 AFIX 43 H11B 2 0.532784 0.477212 0.555464 11.00000 -1.20000 AFIX 0 C111 1 0.437955 0.411646 0.621092 11.00000 0.02197 0.02752 = 0.02408 -0.00572 -0.01063 -0.00982 AFIX 43 H11C 2 0.390859 0.438264 0.589689 11.00000 -1.20000 AFIX 0 C112 1 0.422564 0.350255 0.687752 11.00000 0.01893 0.02694 = 0.02824 -0.00774 -0.00476 -0.01189 AFIX 43 H11D 2 0.363980 0.335750 0.702683 11.00000 -1.20000 AFIX 0 C113 1 0.492400 0.309655 0.733027 11.00000 0.02248 0.02221 = 0.02303 -0.00137 -0.00421 -0.01084 AFIX 43 H113 2 0.481443 0.267541 0.778579 11.00000 -1.20000 AFIX 0 C114 1 0.578158 0.330813 0.711501 11.00000 0.01794 0.01843 = 0.02175 -0.00286 -0.00615 -0.00608 AFIX 43 H114 2 0.626338 0.302565 0.741818 11.00000 -1.20000 AFIX 0 C115 1 0.724339 0.430186 0.710757 11.00000 0.01989 0.01596 = 0.01528 -0.00111 -0.00532 -0.00932 C116 1 0.637946 0.478557 0.781400 11.00000 0.01823 0.02409 = 0.02287 -0.00456 -0.00625 -0.00929 AFIX 43 H116 2 0.568612 0.497687 0.781747 11.00000 -1.20000 AFIX 0 C117 1 0.653370 0.498508 0.850591 11.00000 0.02681 0.03197 = 0.02186 -0.01113 -0.00201 -0.01267 AFIX 43 H117 2 0.594576 0.531025 0.898254 11.00000 -1.20000 AFIX 0 C118 1 0.754521 0.471123 0.850509 11.00000 0.03491 0.03017 = 0.02007 -0.00344 -0.01200 -0.01739 AFIX 43 H118 2 0.764761 0.484989 0.898024 11.00000 -1.20000 AFIX 0 C119 1 0.840191 0.423727 0.781314 11.00000 0.02409 0.02479 = 0.02945 -0.00161 -0.01405 -0.01111 AFIX 43 H119 2 0.909248 0.404635 0.781606 11.00000 -1.20000 AFIX 0 C120 1 0.825710 0.403868 0.711246 11.00000 0.01993 0.02168 = 0.02084 -0.00118 -0.00829 -0.00868 AFIX 43 H120 2 0.885004 0.372237 0.663412 11.00000 -1.20000 AFIX 0 H101 2 0.580617 0.686973 0.658888 11.00000 0.03258 H102 2 0.771048 0.581365 0.649569 11.00000 0.03901 MOLE 3 P3 5 0.736370 0.743242 0.925916 11.00000 0.01537 0.01641 = 0.01453 -0.00078 -0.00520 -0.00820 N3 4 0.727588 0.822286 0.858750 11.00000 0.02786 0.02212 = 0.02028 0.00248 -0.01184 -0.01493 B203 3 0.745615 0.899475 0.837673 11.00000 0.01659 0.01776 = 0.01663 -0.00110 -0.00572 -0.00745 B204 3 0.646279 1.011485 0.832477 11.00000 0.01389 0.01949 = 0.02001 -0.00394 -0.00598 -0.00509 AFIX 153 H204 2 0.566367 1.018276 0.840339 11.00000 -1.20000 AFIX 0 B205 3 0.659378 1.095361 0.873464 11.00000 0.02146 0.01923 = 0.02651 -0.00657 -0.00795 -0.00678 AFIX 153 H205 2 0.589067 1.155860 0.906792 11.00000 -1.20000 AFIX 0 B206 3 0.769185 1.042659 0.909078 11.00000 0.02729 0.02455 = 0.02847 -0.00239 -0.01234 -0.01440 AFIX 153 H206 2 0.772021 1.067032 0.965810 11.00000 -1.20000 AFIX 0 B207 3 0.868387 0.911331 0.775691 11.00000 0.01416 0.02121 = 0.02155 -0.00083 -0.00599 -0.00694 AFIX 153 H207 2 0.939262 0.849919 0.744913 11.00000 -1.20000 AFIX 0 B208 3 0.759782 0.963990 0.739458 11.00000 0.01471 0.01853 = 0.01788 -0.00154 -0.00558 -0.00632 AFIX 153 H208 2 0.757220 0.939417 0.682701 11.00000 -1.20000 AFIX 0 B209 3 0.705325 1.080717 0.759958 11.00000 0.02310 0.01684 = 0.02583 0.00009 -0.01055 -0.00779 AFIX 153 H209 2 0.665984 1.132311 0.716957 11.00000 -1.20000 AFIX 0 B210 3 0.781543 1.100348 0.807748 11.00000 0.02714 0.02122 = 0.03115 0.00066 -0.01265 -0.01421 AFIX 153 H210 2 0.792761 1.164262 0.796611 11.00000 -1.20000 AFIX 0 B211 3 0.883156 0.994221 0.816809 11.00000 0.02131 0.02520 = 0.02908 0.00175 -0.01042 -0.01390 AFIX 153 H211 2 0.962070 0.986948 0.812437 11.00000 -1.20000 AFIX 0 B212 3 0.843444 1.018815 0.724775 11.00000 0.02002 0.02352 = 0.02228 0.00222 -0.00534 -0.01247 AFIX 153 H212 2 0.895952 1.029360 0.658572 11.00000 -1.20000 AFIX 0 C201 1 0.692566 0.988380 0.914799 11.00000 0.02284 0.02504 = 0.01826 -0.00336 -0.00547 -0.01306 C202 1 0.817571 0.931922 0.882839 11.00000 0.02096 0.02269 = 0.02349 0.00022 -0.01045 -0.01150 C203 1 0.850044 0.640915 0.880471 11.00000 0.01481 0.01986 = 0.01903 -0.00188 -0.00468 -0.01012 C204 1 0.898870 0.636644 0.790748 11.00000 0.01920 0.02433 = 0.02014 -0.00158 -0.00469 -0.01118 AFIX 43 H20A 2 0.872094 0.686091 0.755132 11.00000 -1.20000 AFIX 0 C205 1 0.986828 0.560176 0.752954 11.00000 0.02250 0.03101 = 0.01849 -0.00665 -0.00118 -0.01266 AFIX 43 H20B 2 1.019680 0.557066 0.691570 11.00000 -1.20000 AFIX 0 C206 1 1.026498 0.488365 0.805228 11.00000 0.01850 0.02289 = 0.02777 -0.00858 -0.00374 -0.00670 AFIX 43 H20C 2 1.087518 0.436654 0.779526 11.00000 -1.20000 AFIX 0 C207 1 0.977365 0.491782 0.894953 11.00000 0.01808 0.02041 = 0.02800 -0.00057 -0.00916 -0.00751 AFIX 43 H20D 2 1.004441 0.442251 0.930371 11.00000 -1.20000 AFIX 0 C208 1 0.888639 0.567634 0.932879 11.00000 0.01952 0.02336 = 0.01854 -0.00182 -0.00544 -0.01163 AFIX 43 H20E 2 0.854334 0.569725 0.994128 11.00000 -1.20000 AFIX 0 C209 1 0.622394 0.718073 0.959073 11.00000 0.01413 0.01731 = 0.01797 -0.00429 -0.00469 -0.00612 C210 1 0.549025 0.762379 0.916869 11.00000 0.02158 0.02113 = 0.01930 0.00008 -0.00875 -0.01010 AFIX 43 H21A 2 0.560026 0.804264 0.871077 11.00000 -1.20000 AFIX 0 C211 1 0.459950 0.745039 0.942028 11.00000 0.01989 0.02720 = 0.02315 -0.00396 -0.00990 -0.00987 AFIX 43 H21B 2 0.410668 0.774535 0.912853 11.00000 -1.20000 AFIX 0 C212 1 0.443046 0.684917 1.009455 11.00000 0.01785 0.02282 = 0.02376 -0.00546 -0.00514 -0.00998 AFIX 43 H21C 2 0.381659 0.673893 1.027072 11.00000 -1.20000 AFIX 0 C213 1 0.516041 0.640477 1.051592 11.00000 0.01948 0.02033 = 0.02172 -0.00189 -0.00535 -0.01030 AFIX 43 H213 2 0.504814 0.598610 1.097338 11.00000 -1.20000 AFIX 0 C214 1 0.605029 0.657421 1.026691 11.00000 0.01828 0.01969 = 0.01825 -0.00046 -0.00584 -0.00779 AFIX 43 H214 2 0.654282 0.627556 1.055856 11.00000 -1.20000 AFIX 0 C215 1 0.744701 0.762876 1.024922 11.00000 0.01836 0.01666 = 0.01495 -0.00092 -0.00579 -0.00889 C216 1 0.652242 0.814187 1.090060 11.00000 0.01543 0.02327 = 0.02201 -0.00435 -0.00365 -0.00794 AFIX 43 H216 2 0.585976 0.831736 1.084494 11.00000 -1.20000 AFIX 0 C217 1 0.657026 0.839383 1.162383 11.00000 0.02498 0.02658 = 0.02205 -0.00872 -0.00277 -0.01019 AFIX 43 H217 2 0.594103 0.873816 1.206189 11.00000 -1.20000 AFIX 0 C218 1 0.753682 0.814385 1.170964 11.00000 0.03481 0.02579 = 0.01946 -0.00423 -0.01102 -0.01545 AFIX 43 H218 2 0.756861 0.831527 1.220608 11.00000 -1.20000 AFIX 0 C219 1 0.845380 0.764345 1.106769 11.00000 0.02552 0.02857 = 0.02652 -0.00134 -0.01298 -0.01334 AFIX 43 H219 2 0.911363 0.747215 1.112709 11.00000 -1.20000 AFIX 0 C220 1 0.841631 0.739047 1.033882 11.00000 0.01783 0.02159 = 0.01875 -0.00267 -0.00583 -0.00895 AFIX 43 H220 2 0.904994 0.705467 0.989929 11.00000 -1.20000 AFIX 0 H201 2 0.649683 0.977157 0.973105 11.00000 0.03144 H202 2 0.841491 0.887429 0.924802 11.00000 0.03107 HKLF 5 REM shelxt_a.res in P-1 REM wR2 = 0.2735, GooF = S = 1.327, Restrained GooF = 1.327 for all data REM R1 = 0.1031 for 22180 Fo > 4sig(Fo) and 0.1050 for all 23827 data REM 889 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.331, deepest hole -0.484, 1-sigma level 0.086 Q1 1 0.7816 0.3912 0.5810 11.00000 0.05 0.75 Q2 1 0.8195 0.0381 0.2466 11.00000 0.05 0.68 Q3 1 0.8180 0.7102 0.8977 11.00000 0.05 0.63 Q4 1 0.6465 0.1028 0.3105 11.00000 0.05 0.62 Q5 1 0.6176 0.4531 0.6439 11.00000 0.05 0.60 Q6 1 0.6471 0.7775 0.9613 11.00000 0.05 0.57 Q7 1 0.7546 0.7956 1.1572 11.00000 0.05 0.50 Q8 1 0.9275 0.5303 0.9137 11.00000 0.05 0.42 Q9 1 0.7226 0.4728 0.5525 11.00000 0.05 0.42 Q10 1 0.9584 0.5122 0.8974 11.00000 0.05 0.42 Q11 1 0.9156 0.2209 0.5693 11.00000 0.05 0.42 Q12 1 0.5580 0.1323 0.3380 11.00000 0.05 0.41 Q13 1 0.9023 0.6876 0.8788 11.00000 0.05 0.40 Q14 1 0.4448 0.7244 0.9807 11.00000 0.05 0.40 Q15 1 0.7570 0.1114 0.2185 11.00000 0.05 0.39 Q16 1 0.9068 0.0160 0.2302 11.00000 0.05 0.38 Q17 1 0.5348 0.4848 0.6611 11.00000 0.05 0.38 Q18 1 0.9589 0.5842 0.7650 11.00000 0.05 0.38 Q19 1 0.9625 -0.1454 0.2367 11.00000 0.05 0.37 Q20 1 0.8207 0.6024 0.5393 11.00000 0.05 0.36 ; _shelx_res_checksum 98975 _shelx_hkl_file ; 0 1 0 133.229 2.60552 -2 0 0 -1 133.229 2.60552 1 0 0 -2 1269.23 7.30510 1 0 2 0 1601.90 9.52418 -2 0 0 -2 1601.90 9.52418 1 0 0 3 66334.2 55.0064 1 0 3 0 97948.9 73.8833 -2 0 0 -3 97948.9 73.8833 1 0 0 4 937.912 8.95942 1 0 4 0 2645.27 14.7987 -2 0 0 -4 2645.27 14.7987 1 0 0 -5 113.103 3.57187 1 0 0 -6 72634.0 63.7936 1 0 0 7 723.361 7.43077 1 0 0 8 2233.07 14.3632 1 0 0 -9 12485.6 29.7884 1 0 0 -10 134.016 6.72308 1 0 0 -11 4268.24 30.1783 1 0 0 12 1334.11 16.2161 1 0 0 13 4345.71 30.2948 1 0 0 -14 951.850 14.0165 1 0 0 15 81.2544 8.64292 1 0 0 16 738.459 13.0259 1 0 0 17 4180.71 31.0670 1 0 0 -18 1950.29 28.9465 1 0 -1 18 1349.86 21.5989 1 0 1 -17 561.963 16.4115 1 0 -1 16 652.969 12.4795 1 0 -1 15 96.9712 8.88258 1 0 -1 14 444.449 10.9486 1 0 -1 13 6927.30 35.8077 1 0 -1 12 1427.48 14.8673 1 0 -1 11 40.8369 8.56826 1 0 -1 10 6503.56 26.9922 1 0 1 -9 4943.76 19.2641 1 0 -1 8 757.624 9.03545 1 0 -1 7 50.6160 4.88178 1 0 -1 6 533.524 5.93563 1 0 -1 5 2826.06 11.5556 1 0 5 -1 3010.74 17.0472 -2 0 1 -5 3010.74 17.0472 1 0 4 -1 131634. 64.7632 -2 0 1 -4 131634. 64.7632 1 0 -3 1 6606.04 16.0343 -2 0 -1 3 6606.04 16.0343 1 0 2 -1 3911.38 9.21079 -2 0 1 -2 3911.38 9.21079 1 0 1 -1 34866.8 15.5324 -2 0 1 -1 34866.8 15.5324 1 0 0 1 76.6024 2.99320 -2 0 -1 0 76.6024 2.99320 1 0 1 1 1999.90 6.16136 1 0 1 1 3411.44 5.48226 -2 0 -1 -1 3411.44 5.48226 1 0 1 2 112358. 80.9539 1 0 2 1 141349. 56.4828 -2 0 -1 -2 141349. 56.4828 1 0 -1 -3 7135.76 33.7919 1 0 -3 -1 8345.00 14.6457 -2 0 1 3 8345.00 14.6457 1 0 1 4 1327.61 7.10835 1 0 1 5 41048.2 31.5197 1 0 1 6 129.985 4.59837 1 0 1 7 5118.87 16.3486 1 0 -1 -8 16330.3 35.3282 1 0 -1 -9 575.654 8.11780 1 0 1 10 1438.25 13.5108 1 0 -1 -11 25489.5 67.4440 1 0 1 12 5980.55 29.7687 1 0 -1 -13 294.375 12.1414 1 0 1 14 1255.82 15.8913 1 0 1 15-2.66798 8.47556 1 0 -1 -16 5567.83 30.3688 1 0 1 17 113.718 10.1488 1 0 -1 -18 1255.18 23.9961 1 0 2 -18 139.544 12.7181 1 0 2 -17 2285.39 25.6576 1 0 2 -16 113.491 11.1001 1 0 2 -15 1.65915 7.99425 1 0 2 -14 345.770 14.4898 1 0 2 -13 9225.01 35.0435 1 0 -2 12 959.019 13.3018 1 0 -2 11 11950.7 45.4325 1 0 -2 10 843.069 11.7699 1 0 -2 9 423.479 7.94726 1 0 -2 8 49846.0 57.8647 1 0 2 -7 309.483 5.65226 1 0 -2 6 57.4660 4.35974 1 0 6 -2 89.0799 12.6941 -2 0 2 -6 89.0799 12.6941 1 0 2 -5 3450.18 48.2092 1 0 -5 2 6242.13 13.4385 -2 0 -2 5 6242.13 13.4385 1 0 -4 2 526.318 5.92398 -2 0 -2 4 526.318 5.92398 1 0 -3 2 1367.80 7.73722 -2 0 -2 3 1367.80 7.73722 1 0 -2 2 971246. 143.061 -2 0 -2 2 971246. 143.061 1 0 -1 2 4452.88 6.06475 -2 0 -2 1 4452.88 6.06475 1 0 -2 0 74.9447 2.59588 1 0 0 2 1039.13 8.70277 -2 0 -2 0 1039.13 8.70277 1 0 -2 -1 31133.9 15.5184 1 0 1 2 108071. 40.8998 -2 0 -2 -1 108071. 40.8998 1 0 2 2 5529.28 11.7889 1 0 -2 -2 9099.52 14.5870 -2 0 2 2 9099.52 14.5870 1 0 2 3 10744.9 17.0210 1 0 3 2 11531.1 27.4948 -2 0 -2 -3 11531.1 27.4948 1 0 -2 -4 45896.1 32.6132 1 0 -2 -5 333.031 4.14567 1 0 -2 -6 51.7075 4.00399 1 0 2 7 509.046 6.84263 1 0 -2 -8 47.8607 5.50288 1 0 -2 -9 422.045 7.45880 1 0 2 10 1636.55 14.4327 1 0 -2 -11 591.852 12.8443 1 0 -2 -12 16009.2 50.2615 1 0 -2 -13 9767.17 39.8319 1 0 2 14 325.818 14.7078 1 0 -2 -15 47.6196 9.65576 1 0 2 16 1301.76 16.7744 1 0 2 17 11.1439 8.36542 1 0 2 18 3499.10 30.8339 1 0 -3 18 1329.77 27.1334 1 0 -3 17 18.2223 10.8147 1 0 3 -16 20.1261 14.9838 1 0 -3 15 262.121 11.2154 1 0 3 -14 2537.59 25.8559 1 0 3 -13-8.23192 7.55578 1 0 -3 12 10073.5 40.4795 1 0 -3 11 1532.05 14.3080 1 0 -3 10 1778.31 14.8796 1 0 -3 8 753.653 8.94672 1 0 -3 7 4435.26 13.8664 1 0 -3 6 42817.3 94.1513 1 0 -6 3 105530. 60.9739 -2 0 -3 6 105530. 60.9739 1 0 -5 3 4862.69 13.1957 -2 0 -3 5 4862.69 13.1957 1 0 -4 3 51.4689 3.81567 -2 0 -3 4 51.4689 3.81567 1 0 -3 3 50662.5 32.6531 -2 0 -3 3 50662.5 32.6531 1 0 -2 3 1290.69 5.62619 -2 0 -3 2 1290.69 5.62619 1 0 3 -1 7014.05 28.3531 1 0 -1 3 8417.94 10.3296 -2 0 -3 1 8417.94 10.3296 1 0 3 0 40553.2 26.2180 1 0 0 3 87380.0 78.0183 -2 0 -3 0 87380.0 78.0183 1 0 3 1 1044.09 4.73307 1 0 1 3 6108.14 43.9347 -2 0 -3 -1 6108.14 43.9347 1 0 -3 -2 16.4937 1.91985 1 0 2 3 7550.99 50.5004 -2 0 -3 -2 7550.99 50.5004 1 0 -3 -3 285124. 69.1486 1 0 -3 -4 5559.98 11.5443 1 0 -3 -5 3486.91 10.1416 1 0 3 6 12070.1 21.5706 1 0 -3 -7 336.927 6.22680 1 0 -3 -8 786.840 8.85524 1 0 -3 -9 17755.2 37.0167 1 0 3 10 1552.91 14.2154 1 0 3 11 1009.74 15.5990 1 0 3 12 8245.01 33.2108 1 0 3 13 871.573 14.5252 1 0 3 14 28.3805 11.8881 1 0 3 15 57.1655 8.87649 1 0 3 16 418.997 13.4439 1 0 3 17 1353.49 19.4394 1 0 3 18 1740.52 30.7397 1 0 -4 17 3293.60 31.6447 1 0 -4 16 9.18092 9.16962 1 0 4 -15-1.04989 8.36088 1 0 -4 14 1178.82 18.7136 1 0 4 -13 963.041 15.0129 1 0 -4 12 1054.15 16.3845 1 0 -4 11 764.672 12.2088 1 0 -4 10 14553.2 47.0879 1 0 -4 9 240.732 7.30382 1 0 4 -8 1601.42 12.0037 1 0 8 -4 1432.71 37.5572 -2 0 4 -8 1432.71 37.5572 1 0 -4 7 22672.2 119.053 1 0 7 -4 24154.3 33.5379 -2 0 4 -7 24154.3 33.5379 1 0 -6 4 135.975 5.18261 -2 0 -4 6 135.975 5.18261 1 0 5 -4 5901.12 17.5545 -2 0 4 -5 5901.12 17.5545 1 0 4 -4 15482.6 22.0318 -2 0 4 -4 15482.6 22.0318 1 0 -3 4 66.3698 3.28098 -2 0 -4 3 66.3698 3.28098 1 0 -2 4 438.771 3.92134 -2 0 -4 2 438.771 3.92134 1 0 -1 4 184238. 76.4709 -2 0 -4 1 184238. 76.4709 1 0 -4 0 2378.08 6.48837 1 0 -4 -1 1419.75 6.11027 1 0 4 2 31580.7 22.0140 1 0 4 3 249.380 3.13501 1 0 4 4 10361.4 15.7942 1 0 -4 -5 959.021 6.15840 1 0 -4 -6 5983.51 16.4573 1 0 4 7 211.098 5.49055 1 0 -4 -8 11640.9 27.8579 1 0 4 9 138.397 6.60037 1 0 4 10 16938.6 41.9115 1 0 4 11 2553.75 20.2255 1 0 -4 -12 9795.85 42.1374 1 0 -4 -13 119.988 8.81066 1 0 -4 -14 13.1693 10.8891 1 0 4 15 30.6877 8.46135 1 0 4 16 83.7547 10.7004 1 0 -4 -17 3589.02 34.6198 1 0 4 18 926.458 32.4020 1 0 5 -17 2487.91 62.2501 1 0 5 -16 103.384 11.1588 1 0 5 -15 139.310 12.5228 1 0 5 -14 1284.73 19.2193 1 0 5 -13 1388.96 19.3068 1 0 5 -12 75.4754 9.32835 1 0 -5 11 4842.60 29.0695 1 0 5 -10 5635.50 29.8686 1 0 -5 9 440.895 8.17858 1 0 -8 5 2829.27 15.7115 -2 0 -5 8 2829.27 15.7115 1 0 -7 5 3209.48 15.9296 -2 0 -5 7 3209.48 15.9296 1 0 -6 5 2228.57 15.3418 -2 0 -5 6 2228.57 15.3418 1 0 -5 5 43868.1 49.1395 -2 0 -5 5 43868.1 49.1395 1 0 -4 5 6154.13 14.5477 -2 0 -5 4 6154.13 14.5477 1 0 -3 5 3657.37 9.80377 -2 0 -5 3 3657.37 9.80377 1 0 5 -2 4255.51 22.9148 1 0 -2 5 6571.11 14.2226 -2 0 -5 2 6571.11 14.2226 1 0 5 -1 109.937 3.60258 1 0 -1 5 1998.76 15.6693 -2 0 -5 1 1998.76 15.6693 1 0 -5 0 1536.94 6.42547 1 0 -5 -1 15224.0 19.1584 1 0 -5 -2 851.557 6.08911 1 0 5 3 15.1939 3.02172 1 0 5 4 131917. 66.4173 1 0 -5 -5 13900.3 20.5385 1 0 -5 -6 22153.0 35.0728 1 0 -5 -7 32497.1 44.7021 1 0 -5 -8 865.893 9.77262 1 0 5 9 811.629 9.88905 1 0 5 10 10920.6 40.8592 1 0 5 11 4156.38 24.1212 1 0 5 12 1335.11 18.4557 1 0 -5 -13 4916.41 29.6260 1 0 5 14 20.2713 9.05988 1 0 5 15 974.929 16.5183 1 0 5 16 12.2145 7.63442 1 0 5 17 1224.72 23.3949 1 0 5 18 835.662 21.1761 1 0 6 -17 6.40075 20.3448 1 0 -6 16 1134.74 25.5261 1 0 6 -15 3516.40 43.9172 1 0 6 -14 1555.38 24.1122 1 0 6 -13 173.842 12.9038 1 0 6 -12 4532.79 46.3474 1 0 -6 11 4534.82 42.4811 1 0 6 -10 10131.6 47.5677 1 0 6 -9 10044.0 129.139 1 0 -9 6 18685.1 66.0391 -2 0 -6 9 18685.1 66.0391 1 0 8 -6 2320.95 22.2126 -2 0 6 -8 2320.95 22.2126 1 0 -7 6 3953.98 25.4923 -2 0 -6 7 3953.98 25.4923 1 0 6 -6 7757.19 38.3648 -2 0 6 -6 7757.19 38.3648 1 0 5 -6 1551.65 14.5753 -2 0 6 -5 1551.65 14.5753 1 0 -4 6 188.964 7.51654 -2 0 -6 4 188.964 7.51654 1 0 -3 6 122086. 74.4801 -2 0 -6 3 122086. 74.4801 1 0 -6 2 23.0804 4.61684 1 0 -2 6 84.7727 16.0721 -2 0 -6 2 84.7727 16.0721 1 0 -6 1 1761.80 8.06799 1 0 -6 0 6578.98 13.3862 1 0 -6 -1 233.866 4.35997 1 0 -6 -2 118.269 4.11424 1 0 -6 -3 15030.5 32.9102 1 0 -6 -4 3440.79 17.7485 1 0 -6 -5 1334.29 12.3622 1 0 6 6 87727.1 86.0398 1 0 6 7 8881.68 33.7022 1 0 6 8 4788.47 26.8335 1 0 6 9 9370.10 38.9334 1 0 6 10 2746.17 23.3973 1 0 6 11 8111.56 41.9058 1 0 6 12 296.155 13.9341 1 0 6 13 21.4369 13.8951 1 0 6 14 1701.88 24.3874 1 0 -6 -15 1517.73 20.4641 1 0 6 16 566.910 12.8555 1 0 6 17 94.1974 13.8733 1 0 -7 17 49.0712 21.6038 1 0 7 -16 423.099 19.2278 1 0 7 -15 1529.10 24.0481 1 0 7 -14 134.874 14.1604 1 0 7 -13 2258.85 28.3493 1 0 -7 12 10566.0 61.6124 1 0 7 -11 687.798 15.5290 1 0 -7 10 10091.4 126.802 1 0 10 -7 18774.4 73.8579 -2 0 7 -10 18774.4 73.8579 1 0 9 -7 5206.46 37.7066 -2 0 7 -9 5206.46 37.7066 1 0 8 -7 6266.50 36.7549 -2 0 7 -8 6266.50 36.7549 1 0 -7 7 20081.6 58.9351 -2 0 -7 7 20081.6 58.9351 1 0 -6 7 3047.19 22.5357 -2 0 -7 6 3047.19 22.5357 1 0 -5 7 4920.25 24.5476 -2 0 -7 5 4920.25 24.5476 1 0 -4 7 19061.5 50.2924 -2 0 -7 4 19061.5 50.2924 1 0 -7 3 187.968 6.13973 1 0 -3 7 2769.74 55.0444 -2 0 -7 3 2769.74 55.0444 1 0 -7 2 3764.88 17.7138 1 0 -7 1 12042.3 25.0452 1 0 -7 0 380.973 6.83740 1 0 -7 -1 458.430 6.37574 1 0 -7 -2 21993.7 37.3440 1 0 -7 -3 7371.65 23.5543 1 0 -7 -4 4173.36 22.4848 1 0 -7 -5 18862.1 47.7262 1 0 -7 -6 1598.48 15.3824 1 0 7 7 14376.6 41.9288 1 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15.3485 1 2 -4 -17 947.649 21.4196 1 2 -4 -16 84.5817 12.0219 1 -2 4 15 608.978 13.7813 1 -2 4 14 867.393 18.5480 1 -2 4 13 16.9513 8.73137 1 -2 4 12 342.211 12.5119 1 -2 4 11 1637.28 18.3750 1 -2 4 10 25500.8 55.4391 1 2 -4 -9 6209.05 33.1986 1 2 -4 -8 19438.8 38.1529 1 -2 4 7 933.447 8.79948 1 -2 4 6 100.012 4.93659 1 -2 4 5 141.768 4.47358 1 -2 4 4 13277.0 22.3109 1 2 -4 -3 18839.8 21.4034 1 2 -4 -2 184865. 63.7751 1 2 -4 -1 1077.21 4.93972 1 2 -4 0 105.436 2.39483 1 2 -4 1 2019.20 6.51630 1 2 -4 2 7.78007 2.41812 1 -2 4 -3 3958.93 8.64793 1 2 -4 4 35640.7 27.2999 1 2 -4 5 168.464 3.59295 1 2 -4 6 3006.99 13.4187 1 2 6 -4 5300.13 28.9878 -2 -2 4 -6 5300.13 28.9878 1 2 -4 7 52501.4 204.967 1 -2 -7 4 63859.2 63.9054 -2 2 -4 7 63859.2 63.9054 1 -2 -8 4 9677.21 33.7279 -2 2 -4 8 9677.21 33.7279 1 -2 -9 4 4483.28 27.4307 -2 2 -4 9 4483.28 27.4307 1 -2 -10 4 34525.7 80.3571 -2 2 -4 10 34525.7 80.3571 1 -2 -11 4 571.105 19.2426 -2 2 -4 11 571.105 19.2426 1 -2 -12 4 4863.90 38.8360 -2 2 -4 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9.52154 -2 2 -3 8 342.419 9.52154 1 -2 -9 3 19190.3 52.8836 -2 2 -3 9 19190.3 52.8836 1 -2 -10 3 1358.13 15.1657 -2 2 -3 10 1358.13 15.1657 1 -2 -11 3 18825.6 50.4196 -2 2 -3 11 18825.6 50.4196 1 2 -3 12 9494.20 49.0301 1 2 12 -3 11361.0 51.0513 -2 -2 3 -12 11361.0 51.0513 1 -2 3 -13 96.8158 10.6248 1 -2 3 -14 10205.1 42.9403 1 2 -3 15 2712.44 23.1584 1 -2 3 -16 13.7258 8.32589 1 2 -3 17 1548.50 17.9628 1 2 -3 18 4188.28 32.0299 1 2 -2 -17 4.25035 13.0407 1 -2 2 16 657.326 14.4743 1 -2 2 15 436.998 13.0977 1 -2 2 14 6.00997 9.15856 1 2 -2 -13 4553.99 33.8168 1 -2 2 12 4072.46 30.2952 1 -2 2 11 223.593 9.57341 1 2 -2 -10 21.9838 5.92147 1 2 -2 -9 59.6714 5.67711 1 2 -2 -8 23.4591 4.81899 1 2 -2 -7 12591.2 27.4317 1 -2 2 6 44.0120 4.40687 1 2 -2 -5 89.1679 4.64118 1 -2 2 4 14201.0 21.1073 1 2 -2 -3 364.091 4.60697 1 2 -2 -2 253.000 3.89701 1 2 -2 -1 1065.05 6.59669 1 2 -2 0 1167.92 6.33053 1 2 -2 1 0.28636 3.36634 1 2 -2 2 1743.74 7.79322 1 2 -2 3 777.112 5.19831 1 2 -2 4 16.3614 3.74128 1 2 4 -2 91.5072 8.44330 -2 -2 2 -4 91.5072 8.44330 1 -2 -5 2 3405.66 10.3697 -2 2 -2 5 3405.66 10.3697 1 -2 -6 2 469.375 9.51623 -2 2 -2 6 469.375 9.51623 1 -2 -7 2 4437.97 25.0276 -2 2 -2 7 4437.97 25.0276 1 -2 -8 2 67963.5 114.473 -2 2 -2 8 67963.5 114.473 1 2 9 -2 727.193 11.5846 -2 -2 2 -9 727.193 11.5846 1 2 10 -2 1151.05 12.5067 -2 -2 2 -10 1151.05 12.5067 1 2 -2 11 16599.7 67.6434 1 2 11 -2 25706.3 78.8440 -2 -2 2 -11 25706.3 78.8440 1 2 -2 12 662.407 11.0307 1 2 -2 13 726.838 19.0435 1 -2 2 -14 221.769 8.97850 1 -2 2 -15 260.926 10.6119 1 -2 2 -16 273.556 11.3154 1 2 -2 17 1553.11 24.5940 1 2 -2 18 266.177 11.5725 1 -2 2 -19 4336.69 34.5333 1 -2 1 17 64.1836 11.8962 1 2 -1 -16 6518.76 33.6755 1 -2 1 15 197.714 10.4296 1 2 -1 -14 494.708 12.4133 1 -2 1 13 130.860 11.7586 1 -2 1 12 2472.55 24.8900 1 -2 1 11 1550.84 15.7583 1 -2 1 10 3023.01 19.4679 1 -2 1 9 385.605 7.41408 1 2 -1 -8 4011.13 16.8688 1 2 -1 -7 831.203 9.03460 1 2 -1 -6 120.247 5.30873 1 2 -1 -5 143.852 4.41956 1 -2 1 4 73.4078 3.97334 1 2 -1 -3 784.188 5.35179 1 -2 1 2 1938.55 8.00183 1 -2 1 1 6904.36 15.0938 1 2 -1 0 4518.32 11.7669 1 2 -1 1 89397.3 45.3738 1 -2 1 -2 99.4320 2.95612 1 2 -1 3 56.3697 2.73603 1 -2 -3 1 1037.90 12.0066 -2 2 -1 3 1037.90 12.0066 1 -2 -4 1 212776. 100.929 -2 2 -1 4 212776. 100.929 1 -2 -5 1 2280.95 11.8797 -2 2 -1 5 2280.95 11.8797 1 -2 -6 1 1117.90 11.9715 -2 2 -1 6 1117.90 11.9715 1 -2 -7 1 15766.8 45.8901 -2 2 -1 7 15766.8 45.8901 1 2 8 -1 300.751 9.74732 -2 -2 1 -8 300.751 9.74732 1 -2 -9 1 3493.77 18.5386 -2 2 -1 9 3493.77 18.5386 1 2 -1 10 5633.11 83.9345 1 2 10 -1 5634.23 23.1065 -2 -2 1 -10 5634.23 23.1065 1 2 -1 11 4.87138 5.74737 1 2 -1 12 36.2471 6.46963 1 -2 1 -13 509.859 12.6798 1 -2 1 -14 272.773 9.75178 1 -2 1 -15 748.946 14.8524 1 2 -1 16 872.273 13.3941 1 2 -1 17 295.326 17.1443 1 -2 1 -18 400.885 12.6709 1 -2 1 -19 214.512 12.7584 1 2 0 -17 5273.99 46.0097 1 -2 0 16 59.3873 10.2419 1 -2 0 15 78.8578 8.24147 1 -2 0 14 2110.63 20.5372 1 -2 0 13 819.519 16.4180 1 -2 0 12 528.105 16.6260 1 -2 0 11 660.835 11.2094 1 2 0 -10 197.195 7.58156 1 -2 0 9 25.3827 5.03022 1 -2 0 8 584.276 7.53411 1 2 0 -7 415.521 7.82132 1 2 0 -6 3081.22 14.0139 1 -2 0 5 1059.33 9.10163 1 -2 0 4 1298.16 8.34547 1 2 0 -3 350.788 4.11252 1 2 0 -2 85.5710 3.72398 1 -2 0 1 0.74418 3.81588 1 -2 0 0 193768. 98.3935 1 -2 0 -1 768.659 5.96038 1 2 0 2 441.664 5.57455 1 -2 -2 0 505.210 15.7003 -2 2 0 2 505.210 15.7003 1 2 0 3 148661. 204.726 1 -2 -3 0 187260. 112.260 -2 2 0 3 187260. 112.260 1 2 4 0 2458.51 16.1164 -2 -2 0 -4 2458.51 16.1164 1 2 5 0 439.577 6.10666 -2 -2 0 -5 439.577 6.10666 1 -2 -6 0 48167.2 61.3538 -2 2 0 6 48167.2 61.3538 1 2 7 0 1133.60 13.8062 -2 -2 0 -7 1133.60 13.8062 1 2 8 0 47.2373 7.65737 -2 -2 0 -8 47.2373 7.65737 1 -2 -9 0 39308.6 52.8361 -2 2 0 9 39308.6 52.8361 1 2 0 10 269.560 7.59720 1 2 10 0 862.884 33.2905 -2 -2 0 -10 862.884 33.2905 1 2 0 11 1696.30 14.0950 1 2 0 12 2419.89 17.5857 1 -2 0 -13 3196.56 22.1499 1 2 0 14 253.463 10.0947 1 -2 0 -15 123.888 10.4144 1 -2 0 -16 127.630 8.27464 1 2 0 17 1843.87 22.3853 1 2 0 18 398.207 12.5165 1 2 0 19 775.218 19.2210 1 2 1 -17 319.502 16.8587 1 -2 -1 16 3782.23 26.8819 1 2 1 -15 74.4378 10.3619 1 2 1 -14 8.15630 7.64505 1 -2 -1 13 9513.89 44.8968 1 -2 -1 12 988.089 17.1337 1 -2 -1 11 326.981 9.08015 1 2 1 -10 17.9865 6.36396 1 2 1 -9 1215.88 10.9774 1 2 1 -8 56.5612 4.84929 1 -2 -1 7 13691.8 30.8493 1 2 1 -6 62.0697 4.40818 1 -2 -1 5 122.333 4.66027 1 2 1 -4 72934.8 48.1162 1 2 1 -3 567.697 7.15141 1 2 1 -2 97.3278 5.17804 1 -2 -1 1 99090.8 54.3296 1 -2 -1 0 12.4000 4.17249 1 -2 -1 -1 6.95047 3.22921 1 -2 -1 -2 138943. 143.904 1 -2 -2 -1 164934. 106.794 -2 2 1 2 164934. 106.794 1 -2 -3 -1 926.229 11.1614 -2 2 1 3 926.229 11.1614 1 2 4 1 2564.90 17.4813 -2 -2 -1 -4 2564.90 17.4813 1 -2 -5 -1 86976.7 69.1107 -2 2 1 5 86976.7 69.1107 1 2 6 1 1568.21 14.1739 -2 -2 -1 -6 1568.21 14.1739 1 -2 -1 -7 18.8108 7.93588 1 -2 -7 -1 125.598 8.12485 -2 2 1 7 125.598 8.12485 1 -2 -8 -1 28884.3 47.3793 -2 2 1 8 28884.3 47.3793 1 2 1 9 542.550 9.68489 1 2 9 1 2018.68 25.8963 -2 -2 -1 -9 2018.68 25.8963 1 2 1 10 6491.55 24.8734 1 2 1 11 3524.33 20.1344 1 2 1 12 3973.14 22.3846 1 -2 -1 -13 11859.9 39.1308 1 2 1 14 987.819 14.2972 1 2 1 15 1393.50 18.4416 1 -2 -1 -16 179.382 9.65252 1 2 1 17 129.303 9.25644 1 2 1 18 113.720 9.61465 1 2 1 19 2706.98 28.0312 1 -2 -2 17 1982.73 30.2004 1 2 2 -16 13.1875 8.29230 1 2 2 -15 64.3058 9.13162 1 -2 -2 14 2781.92 24.4182 1 -2 -2 13 5215.24 33.5163 1 -2 -2 12 1806.40 21.6585 1 -2 -2 11 2400.48 19.4668 1 2 2 -10 463.470 9.62286 1 2 2 -9 357.553 7.48695 1 -2 -2 8 2866.34 13.9113 1 2 2 -7 7795.37 25.4408 1 -2 -2 6 3984.03 13.9865 1 -2 -2 5 34442.0 39.7640 1 -2 -2 4 1072.51 6.60918 1 2 2 -3 853.101 6.10546 1 -2 -2 2 27674.4 30.4598 1 2 2 -1 334.776 4.12359 1 -2 -2 0 1.52455 2.14134 1 2 0 2 314.862 10.1080 -2 -2 -2 0 314.862 10.1080 1 -2 -2 -1 2536.12 12.1289 1 2 1 2 114274. 99.5923 -2 -2 -2 -1 114274. 99.5923 1 -2 -2 -2 1617.11 10.7594 1 2 2 2 2787.21 13.0394 -2 -2 -2 -2 2787.21 13.0394 1 2 3 2 4946.80 15.7246 -2 -2 -2 -3 4946.80 15.7246 1 -2 -4 -2 174088. 101.467 -2 2 2 4 174088. 101.467 1 2 5 2 146.127 5.44903 -2 -2 -2 -5 146.127 5.44903 1 -2 -6 -2 784.666 9.47372 -2 2 2 6 784.666 9.47372 1 2 7 2 32871.6 41.8206 -2 -2 -2 -7 32871.6 41.8206 1 2 2 8 82.4658 6.86694 1 -2 -8 -2 289.697 13.2174 -2 2 2 8 289.697 13.2174 1 2 2 9 476.385 7.64517 1 -2 -2 -10 4452.78 20.7064 1 2 2 11 109.753 6.57234 1 2 2 12 1683.33 16.4466 1 2 2 13 3209.78 21.7419 1 -2 -2 -14 998.493 14.5301 1 -2 -2 -15 355.322 13.1318 1 2 2 16 3878.39 25.8937 1 2 2 17 651.438 16.5482 1 2 2 18 4294.44 30.1191 1 2 2 19 63.6850 11.0302 1 2 3 -17 3055.46 35.3805 1 -2 -3 16 242.330 11.6374 1 2 3 -15 3595.33 31.0894 1 -2 -3 14 644.672 14.1938 1 2 3 -13 295.484 13.3937 1 2 3 -12 7210.89 40.2289 1 -2 -3 11 324.131 9.72156 1 2 3 -10 558.813 10.8521 1 2 3 -9 3662.41 17.6719 1 2 3 -8 2815.74 13.8471 1 -2 -3 7 981.345 10.5633 1 2 3 -6 42352.7 41.7568 1 2 3 -5 4644.65 14.7477 1 2 3 -4 419.300 4.81378 1 2 3 -3 34619.5 28.8829 1 -2 -3 2 3544.07 9.71924 1 2 3 -1 1491.75 6.39282 1 2 -1 3 1511.24 14.0313 -2 -2 -3 1 1511.24 14.0313 1 2 3 0 67124.7 36.8563 1 2 0 3 167886. 84.0986 -2 -2 -3 0 167886. 84.0986 1 -2 -3 -1 636.733 8.10786 1 2 1 3 1009.21 6.51224 -2 -2 -3 -1 1009.21 6.51224 1 2 2 3 3656.38 12.7508 -2 -2 -3 -2 3656.38 12.7508 1 2 3 3 257437. 96.3205 -2 -2 -3 -3 257437. 96.3205 1 -2 -4 -3 358.630 7.03455 -2 2 3 4 358.630 7.03455 1 2 5 3 2089.44 12.1443 -2 -2 -3 -5 2089.44 12.1443 1 2 6 3 129840. 84.4187 -2 -2 -3 -6 129840. 84.4187 1 2 3 7 2442.84 27.0965 1 -2 -7 -3 2707.91 14.8154 -2 2 3 7 2707.91 14.8154 1 -2 -3 -8 72.5090 4.46535 1 -2 -3 -9 1613.74 11.6245 1 2 3 10 17.7811 5.08465 1 -2 -3 -11 1359.01 12.2908 1 2 3 12 316.688 10.4994 1 2 3 13 38.4101 8.25723 1 2 3 14 30.6775 7.73933 1 2 3 15 59.8114 10.4226 1 2 3 16 1070.21 15.5014 1 -2 -3 -17 3585.83 30.0855 1 -2 -3 -18 371.825 11.0158 1 2 3 19 44.5887 12.5122 1 2 4 -17 620.486 26.2726 1 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3820.29 35.1959 1 -3 7 10 738.398 16.3546 1 -3 7 9 1267.38 23.4714 1 3 -7 -8 1580.82 26.8348 1 -3 7 7 2306.16 23.9640 1 -3 7 6 2007.84 21.9884 1 3 -7 -5 162.673 10.1016 1 3 -7 -4 2951.18 23.7204 1 3 -7 -3 1892.49 18.0935 1 3 -7 -2 43448.1 83.0975 1 3 -7 -1 11564.6 45.1011 1 3 -7 0 8724.11 38.3937 1 3 -7 1 676.175 12.0076 1 3 -7 2 662.390 10.3023 1 3 -7 3 68.6580 7.35545 1 -3 7 -4 11595.2 41.2457 1 3 -7 5 3509.62 26.7653 1 3 -7 6 11977.8 45.5534 1 3 -7 7 15834.1 49.5914 1 3 -7 8 413.112 16.5165 1 -3 7 -9 8.98455 14.3180 1 -3 7 -10 1155.20 27.5241 1 -3 7 -11 26.0791 14.0729 1 -3 7 -12 118.087 14.5459 1 -3 -13 7 1725.23 29.9870 -2 3 -7 13 1725.23 29.9870 1 3 14 -7 498.181 22.0525 -2 -3 7 -14 498.181 22.0525 1 -3 -15 7 303.387 20.1079 -2 3 -7 15 303.387 20.1079 1 3 16 -7 6120.77 61.1033 -2 -3 7 -16 6120.77 61.1033 1 -3 -17 7 1130.10 45.0305 -2 3 -7 17 1130.10 45.0305 1 3 -14 -7 4500.03 49.3827 -2 -3 6 15 4500.03 49.3827 1 3 -13 -7 89.5179 13.5260 -2 -3 6 14 89.5179 13.5260 1 -3 6 13 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8.30589 1 3 -4 3 730.565 5.19432 1 3 -4 4 25184.4 29.6667 1 3 -4 5 1564.34 7.98282 1 3 -4 6 642.473 7.55803 1 3 -4 7 2391.28 13.4701 1 -3 4 -8 548.552 9.34528 1 -3 4 -9 90.4236 8.47944 1 -3 -9 4 77.8382 13.5545 -2 3 -4 9 77.8382 13.5545 1 3 10 -4 16616.4 47.0978 -2 -3 4 -10 16616.4 47.0978 1 -3 -11 4 177.613 12.3577 -2 3 -4 11 177.613 12.3577 1 -3 -12 4 9187.08 57.7676 -2 3 -4 12 9187.08 57.7676 1 3 13 -4 16799.1 78.7234 -2 -3 4 -13 16799.1 78.7234 1 3 14 -4 2246.94 33.2635 -2 -3 4 -14 2246.94 33.2635 1 -3 -15 4 3369.31 33.6315 -2 3 -4 15 3369.31 33.6315 1 -3 4 -16 1173.23 21.7109 1 3 -4 17 94.1935 11.2784 1 -3 4 -18 352.889 24.3129 1 -3 3 16 5.37120 12.2223 1 3 -3 -15 241.176 10.4459 1 -3 3 14 40.3365 10.7424 1 3 -3 -13 83.0674 10.4084 1 3 -3 -12 2397.72 30.5523 1 3 -3 -11 453.241 11.7839 1 -3 3 10 4786.75 27.4021 1 -3 3 9 8922.04 31.9291 1 -3 3 8 3769.62 19.6856 1 3 -3 -7 3923.67 19.2220 1 3 -3 -6 3091.30 15.9298 1 3 -3 -5 1932.38 12.6047 1 3 -3 -4 1282.12 9.53409 1 -3 3 3 49189.9 42.4623 1 3 -3 -2 988.695 5.73815 1 3 -3 -1 4486.98 10.9598 1 3 -3 0 2084.96 8.51998 1 -3 3 -1 570.095 5.49550 1 -3 3 -2 7.24355 2.91516 1 3 -3 3 12596.5 20.4415 1 3 -3 4 891.474 5.51630 1 3 -3 5 944.385 5.94361 1 3 -3 6 245.369 5.13132 1 3 -3 7 136.910 5.67595 1 3 -3 8 827.105 30.6564 1 3 8 -3 876.403 13.1733 -2 -3 3 -8 876.403 13.1733 1 -3 -9 3 125579. 106.931 -2 3 -3 9 125579. 106.931 1 -3 -10 3 10138.9 40.0847 -2 3 -3 10 10138.9 40.0847 1 -3 -11 3 4674.89 35.2781 -2 3 -3 11 4674.89 35.2781 1 3 12 -3 14027.1 55.8755 -2 -3 3 -12 14027.1 55.8755 1 -3 -13 3 95.7139 13.4237 -2 3 -3 13 95.7139 13.4237 1 3 -3 14 3562.43 76.4458 1 -3 -14 3 3827.60 31.6874 -2 3 -3 14 3827.60 31.6874 1 -3 3 -15 1756.04 24.3921 1 3 15 -3 5263.55 123.433 -2 -3 3 -15 5263.55 123.433 1 3 -3 16 80.9458 9.58723 1 -3 3 -17 114.694 9.76253 1 3 -3 18 471.171 14.1289 1 -3 3 -19 539.170 32.7513 1 -3 2 16 2082.94 29.9857 1 -3 2 15 627.443 13.9376 1 3 -2 -14 21.7026 9.43024 1 -3 2 13 1218.46 18.6885 1 -3 2 12 114.046 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13 619.659 17.1700 2 -1 5 12 3282.12 32.8674 2 -1 5 11 333.784 14.4898 2 -1 5 10 23305.7 71.3964 2 -1 5 9 948.124 17.4098 2 -1 5 8-3.75628 6.52765 2 -1 5 7 1243.16 15.8707 2 -1 5 6 2911.33 17.7164 2 -1 5 5 266.295 5.43561 2 1 -5 -4 150562. 78.2008 2 -1 5 3 10196.9 20.9854 2 -1 5 2 4011.78 14.2292 2 -1 5 1 5013.03 13.9049 2 1 -5 0 401.158 5.17768 2 1 -5 1 783.371 7.31323 2 1 -5 2 13438.9 24.0329 2 1 -5 3 528.035 6.00497 2 1 -5 4 751.516 6.69376 2 1 -5 12 57.0581 11.7035 2 1 -5 13 84.5731 12.8896 2 1 -5 14 3736.10 36.2048 2 1 -5 15 301.652 17.5361 2 1 -5 16 397.266 28.1863 2 1 -5 17 870.629 41.6508 2 1 -5 18 106.793 20.1636 2 -1 4 17 15.5863 18.8828 2 -1 4 16 2420.91 36.5906 2 -1 4 15 39.1130 13.8326 2 -1 4 14 11.9985 11.4081 2 -1 4 13 1031.43 18.5195 2 -1 4 12 460.487 14.6404 2 -1 4 11 34610.3 75.5566 2 -1 4 10 24.3555 8.99034 2 -1 4 9 2487.68 19.5800 2 1 -4 -8 3718.85 19.0318 2 -1 4 7 1350.73 13.6950 2 -1 4 6 41.0898 6.29428 2 -1 4 5 13567.5 21.4905 2 -1 4 4 1360.46 6.87656 2 1 -4 -3 2122.89 7.91700 2 -1 4 2 4171.55 10.9360 2 -1 4 1 653.330 4.94594 2 1 -4 0 109.542 3.52895 2 -1 4 -1 1100.22 6.40914 2 -1 4 -2 360.718 4.13124 2 -1 4 -3 594.297 5.68464 2 1 -4 10 29756.7 223.221 2 1 -4 11 29.5687 8.44846 2 1 -4 12 1770.37 22.4475 2 1 -4 13 1784.39 26.6984 2 1 -4 14 539.420 18.9693 2 1 -4 15 876.661 26.3052 2 1 -4 17 134.523 29.2336 2 1 -4 18 631.096 32.3461 2 -1 3 18 44.4222 16.1700 2 -1 3 17 278.715 25.8501 2 -1 3 16 55.3727 14.0011 2 -1 3 15 595.185 18.4101 2 -1 3 14 70.9599 13.3887 2 -1 3 13 60.1886 10.0946 2 -1 3 12 19916.1 68.4761 2 -1 3 11 1930.86 19.5598 2 -1 3 10 1084.34 16.9708 2 -1 3 9 560.649 10.1695 2 -1 3 8 2213.58 15.7585 2 -1 3 7 431.422 8.30148 2 -1 3 6 1187.67 11.3771 2 -1 3 5 4340.71 11.0895 2 -1 3 4 211.210 3.81588 2 -1 3 3 133089. 57.4905 2 -1 3 2 5740.72 11.8216 2 -1 3 1 5580.79 13.7651 2 -1 3 0 128529. 73.2449 2 -1 3 -1 83.2609 4.37733 2 1 -3 2 72.7927 4.22526 2 1 -3 10 1317.05 15.0804 2 1 -3 11 3997.64 27.7828 2 1 -3 12 4375.72 30.9820 2 1 -3 13 270.254 13.3981 2 1 -3 14 498.649 18.3066 2 1 -3 15 912.957 22.2047 2 1 -3 16 209.969 24.3782 2 1 -3 17 3700.51 54.0946 2 1 -3 18 3.16037 20.7362 2 -1 2 18 267.338 21.0025 2 -1 2 17 38.2861 14.6313 2 -1 2 16 927.654 30.0565 2 -1 2 15 129.778 13.8050 2 -1 2 14 365.767 17.5134 2 -1 2 13 5556.00 43.3291 2 -1 2 12 4477.14 31.8124 2 -1 2 11 549.469 11.7781 2 -1 2 10 35.8940 8.17750 2 -1 2 9 60.4331 6.95510 2 -1 2 8 1187.84 11.6880 2 -1 2 7 346.561 8.51692 2 -1 2 6 208.815 6.38278 2 1 -2 -5 373.263 4.48022 2 -1 2 4 2145.93 5.74609 2 -1 2 3 1985.31 6.75705 2 -1 2 2 144.064 3.73688 2 -1 2 1 422724. 83.3388 2 -1 2 0 704.509 5.80960 2 -1 2 -1 94.3629 4.58825 2 -1 2 -2 74349.9 43.5464 2 1 -2 9 3417.06 17.0481 2 1 -2 10 831.585 10.4238 2 1 -2 11 47.8997 13.7207 2 1 -2 12 15.7076 9.45215 2 1 -2 13 448.109 17.9337 2 1 -2 14 1308.47 25.5313 2 1 -2 15 52.5361 13.8100 2 1 -2 16 247.941 17.5680 2 1 -2 17 277.349 22.5185 2 1 -2 18 134.539 23.8458 2 -1 1 18 64.3945 12.0315 2 -1 1 17 224.587 18.4400 2 -1 1 15 119.772 15.0109 2 -1 1 14 680.316 20.7952 2 -1 1 13 5091.85 38.4739 2 -1 1 12 1406.55 18.4051 2 -1 1 11 14120.5 51.6900 2 -1 1 10 403.564 10.0744 2 -1 1 9 563.823 10.6300 2 -1 1 8 4119.59 19.3452 2 -1 1 7 1544.48 11.4026 2 1 -1 -6 136.835 4.86147 2 -1 1 5 559.767 4.55804 2 -1 1 4 1592.36 4.93994 2 -1 1 3 3.94722 2.54883 2 -1 1 2 211987. 49.1816 2 -1 1 1 923.701 4.34851 2 -1 1 0 209.502 2.98132 2 -1 1 -1 58988.7 28.1006 2 -1 1 -2 1477.71 14.4616 2 1 -1 7 1712.24 34.7485 2 1 -1 8 2324.93 14.8749 2 1 -1 9 467.128 7.21285 2 1 -1 10 2776.36 15.9759 2 1 -1 11 1583.45 20.9550 2 1 -1 12 409.396 11.8400 2 1 -1 13 1495.40 26.1622 2 1 -1 14 86.0921 14.1851 2 1 -1 15 74.6938 15.9361 2 1 -1 16 295.067 20.3632 2 1 -1 17 3346.70 42.6369 2 1 -1 18 31.6073 21.7173 2 -1 0 18 1344.11 25.8896 2 -1 0 17 217.838 18.9049 2 -1 0 15 328.099 17.9378 2 -1 0 14 266.235 15.0606 2 -1 0 13 248.341 13.9772 2 -1 0 12 9007.42 46.0852 2 -1 0 11 15.1898 8.83884 2 -1 0 10 2237.68 17.0631 2 -1 0 9 9066.16 27.4361 2 -1 0 8 858.798 10.5774 2 -1 0 7 268.305 7.50751 2 -1 0 6 3080.60 11.8433 2 -1 0 5 1858.86 7.93318 2 -1 0 4 25.7788 2.01759 2 1 0 -3 14300.1 12.5100 2 1 0 -2 53.0284 2.38348 2 1 0 -1 2636.77 6.58371 2 -1 0 0 1214.56 6.94627 2 1 0 1 1.59081 1.54264 2 1 0 5 471.738 26.3179 2 1 0 7 1726.95 10.9899 2 1 0 8 930.991 8.09691 2 1 0 9 21376.3 36.4394 2 1 0 10 293.665 7.18896 2 1 0 11 799.645 11.9483 2 1 0 12 6825.02 34.7935 2 1 0 13 24.0769 11.0841 2 1 0 14 40.3434 13.3360 2 1 0 15 16.1621 16.4142 2 1 0 16 828.720 26.9353 2 1 0 17 899.876 30.2617 2 1 0 18 2339.27 36.7921 2 -1 -1 18 985.269 32.8576 2 -1 -1 17 2860.92 35.2415 2 -1 -1 16 1173.00 48.6439 2 -1 -1 15 105.890 17.9015 2 -1 -1 14 820.096 21.4859 2 -1 -1 13 5022.57 38.6841 2 -1 -1 12 1473.39 19.6305 2 -1 -1 11 421.162 12.0391 2 -1 -1 10 1130.32 13.6513 2 -1 -1 9 325.079 8.28159 2 -1 -1 8 4.20446 5.17870 2 -1 -1 7 4910.64 18.4069 2 -1 -1 6 27.0302 4.74077 2 -1 -1 5 1280.20 7.47838 2 -1 -1 4 5798.79 12.0005 2 -1 -1 3 674.011 3.67850 2 -1 -1 2 92.8245 2.40823 2 -1 -1 1 26009.6 20.3722 2 1 1 0 11.7475 8.10730 2 1 1 4 831.800 18.2222 2 1 1 5 13591.2 30.3531 2 1 1 6 21.3232 2.32372 2 1 1 7 289.527 5.66426 2 1 1 8 8062.14 20.1488 2 1 1 9 37.3511 5.20267 2 1 1 10 1143.75 10.9055 2 1 1 11 2231.96 15.6350 2 1 1 12 3699.22 27.3709 2 1 1 13 3341.16 35.0991 2 1 1 14 33.4988 12.4735 2 1 1 15 499.690 21.1082 2 1 1 16 731.156 24.8309 2 1 1 17 2866.72 65.8532 2 1 1 18 64.3538 15.0792 2 -1 -2 18 215.766 14.3472 2 -1 -2 17 955.629 22.9128 2 -1 -2 16 48.9917 26.9853 2 -1 -2 15 9.07686 15.6313 2 -1 -2 14 3462.42 49.6389 2 -1 -2 13 1210.09 19.8249 2 -1 -2 12 973.849 15.2802 2 -1 -2 11 157.819 9.34310 2 -1 -2 10 6665.58 32.6005 2 -1 -2 9 41.0244 6.05069 2 -1 -2 8 3595.23 18.0272 2 -1 -2 7 1650.45 11.9994 2 -1 -2 6 149.041 5.13876 2 -1 -2 5 13968.3 20.5058 2 -1 -2 4 619.255 3.79211 2 -1 -2 3 14.7170 2.78746 2 -1 -2 2 103851. 54.2309 2 1 2 3 180.848 6.03657 2 1 2 4 117603. 83.6281 2 1 2 5 388.333 4.40806 2 1 2 6 1402.82 5.78653 2 1 2 7 15223.5 27.0768 2 1 2 8 50.3653 5.12536 2 1 2 9 485.676 7.12762 2 1 2 10 17.7593 5.26532 2 1 2 11 284.212 9.42595 2 1 2 12 1696.99 20.6319 2 1 2 13 17255.6 69.3915 2 1 2 14 648.878 20.2463 2 1 2 15 1831.94 32.5690 2 1 2 16 8210.72 70.1348 2 1 2 17 21.6769 16.4981 2 1 2 18 52.6238 14.3916 2 -1 -3 18 1326.19 34.0762 2 -1 -3 17 6217.86 61.7458 2 -1 -3 16 173.535 17.6002 2 -1 -3 15 311.692 20.9047 2 -1 -3 14 1084.05 24.7958 2 -1 -3 13 2396.45 34.0082 2 -1 -3 12 932.783 17.9853 2 -1 -3 11 2659.78 20.1168 2 -1 -3 10-1.04047 8.36031 2 -1 -3 9 5760.06 25.9858 2 -1 -3 8 872.125 10.7522 2 -1 -3 7 2775.29 15.8563 2 -1 -3 6 7432.72 23.6670 2 -1 -3 5 526.813 4.54284 2 -1 -3 4 6.77033 2.58993 2 1 3 -3 9163.42 35.5227 2 -1 -3 -3 65963.0 50.9784 2 1 3 4 4721.09 11.2365 2 1 3 5 833.575 5.78632 2 1 3 6 54865.4 34.4766 2 1 3 7 534.932 7.69966 2 1 3 8 139.028 6.03077 2 1 3 9 26.2918 5.04492 2 1 3 10 1847.00 14.1486 2 1 3 11 75.5323 10.3408 2 1 3 12 1540.01 17.2071 2 1 3 13 123.749 12.9357 2 1 3 14 1804.62 25.3229 2 1 3 15 3923.92 39.6874 2 1 3 16 324.404 20.3499 2 1 3 17 1491.32 49.3429 2 1 3 18 517.747 29.4491 2 -1 -4 17 532.600 23.2082 2 -1 -4 16 1102.62 27.1427 2 -1 -4 15 1192.64 24.2362 2 -1 -4 14 49.9029 14.5723 2 -1 -4 13 1865.79 26.0922 2 -1 -4 12 2099.34 25.1803 2 -1 -4 11 102.404 10.9219 2 -1 -4 10 4204.76 39.7197 2 -1 -4 9 2977.24 18.4106 2 -1 -4 8 547.138 9.53273 2 -1 -4 7 12877.3 33.8812 2 -1 -4 6 10.4169 4.72239 2 -1 -4 5 202.618 3.60651 2 1 4 3 1333.71 10.0509 2 1 4 4 3846.42 10.5755 2 -1 -4 -5 15413.8 21.7207 2 1 4 6 2971.26 10.7298 2 1 4 7 422.600 8.20123 2 1 4 8 1249.83 14.9439 2 1 4 9 21.4840 6.18511 2 1 4 10 5.92106 6.41978 2 1 4 11 21088.6 77.5166 2 1 4 12 1319.27 15.6761 2 1 4 13 420.824 13.9029 2 1 4 14 3089.65 32.5776 2 1 4 15 893.374 24.7013 2 1 4 16 1327.04 31.5477 2 1 4 17 232.857 21.8109 2 1 4 18 64.3691 18.7744 2 -1 -5 17 474.363 30.8008 2 -1 -5 16 145.818 16.7470 2 -1 -5 15 64.8922 17.2599 2 -1 -5 14 34.9563 13.8276 2 -1 -5 13 9.67763 11.5637 2 -1 -5 12 2608.36 32.8627 2 -1 -5 11 660.787 16.0248 2 -1 -5 10 4962.12 31.4128 2 -1 -5 9 50.5897 8.27640 2 -1 -5 8 4657.60 27.9434 2 -1 -5 7 3598.78 20.1767 2 -1 -5 6 121.400 7.04979 2 -1 -5 -2 239.643 9.02771 2 1 5 3 75.6423 3.71896 2 1 5 4 23827.9 24.1003 2 1 5 5 4391.60 11.8836 2 -1 -5 -6 209.602 5.04648 2 1 5 7 70501.9 83.8901 2 1 5 8 485.581 9.20199 2 1 5 9 4792.54 23.2167 2 1 5 10 5914.97 30.1766 2 1 5 11 1904.48 19.1397 2 1 5 12 1322.62 17.1326 2 1 5 13 174.488 12.5551 2 1 5 14 176.245 15.3287 2 1 5 15 1331.22 27.7630 2 1 5 16 2030.91 46.4747 2 1 5 17 19.1183 16.6407 2 1 5 18 574.688 26.6168 2 -1 -6 17 173.570 23.1604 2 -1 -6 16 103.749 15.3167 2 -1 -6 15 495.362 29.8864 2 -1 -6 14 2454.39 34.2758 2 -1 -6 13 997.224 23.1723 2 -1 -6 12 7935.85 54.0416 2 -1 -6 11 6140.82 41.8431 2 -1 -6 10 176.477 10.1127 2 -1 -6 9 39.7946 12.2578 2 -1 -6 8 179.523 8.92422 2 -1 -6 7 155.291 7.65393 2 -1 -6 6 4209.47 70.6849 2 -1 -6 -1 43.4247 7.25452 2 1 6 2 479.866 6.79603 2 1 6 3 2059.21 9.16350 2 1 6 4 446.165 5.86151 2 -1 -6 -5 966.118 7.27320 2 1 6 6 395.435 6.74971 2 1 6 7 1856.43 16.4083 2 1 6 8 3117.48 20.0750 2 1 6 9 9083.25 35.2834 2 1 6 10 3825.53 28.6102 2 1 6 11 650.264 12.5914 2 1 6 12 14599.5 52.4802 2 1 6 13 817.125 17.0435 2 1 6 14 281.225 13.5810 2 1 6 15 1522.21 25.9010 2 1 6 16 121.951 18.4504 2 1 6 17 444.902 22.1378 2 -1 -7 16 152.154 19.3257 2 -1 -7 15 22.3395 13.8507 2 -1 -7 14 419.421 18.6089 2 -1 -7 13 4178.88 40.3242 2 -1 -7 12 3933.41 39.9975 2 -1 -7 11 1030.82 25.2021 2 -1 -7 10 29016.6 95.1007 2 -1 -7 9 2832.11 32.6649 2 -1 -7 8 295.091 12.7517 2 -1 -7 0 11.5765 5.19487 2 -1 -7 -1 24.4466 4.13527 2 -1 -7 -2 9169.33 20.5520 2 -1 -7 -3 177.323 4.98482 2 1 7 4 2009.78 9.77956 2 1 7 5 27366.9 36.5966 2 -1 -7 -6 1514.50 11.3262 2 1 7 7 947.486 11.9132 2 1 7 8 26519.5 59.2720 2 1 7 9 1141.56 15.2488 2 1 7 10 20375.6 61.3055 2 1 7 11 4225.52 28.4886 2 1 7 12 463.958 12.8518 2 1 7 13 839.948 18.5927 2 1 7 14 2215.86 28.0768 2 1 7 15 14.1175 16.7704 2 1 7 16 1772.40 30.8122 2 1 7 17 313.039 32.8612 2 -1 -8 16 66.9826 16.2621 2 -1 -8 15 389.216 24.7626 2 -1 -8 14 886.045 51.8899 2 -1 -8 13 3.28157 12.2641 2 -1 -8 12 475.898 18.1740 2 -1 -8 11 4658.13 38.1439 2 -1 -8 10 9.44229 11.0914 2 -1 -8 9 1773.35 27.5174 2 -1 -8 2 1264.10 35.7029 2 -1 -8 1 58.9160 6.86732 2 -1 -8 0 271.071 7.28809 2 -1 -8 -1 7987.66 25.7438 2 -1 -8 -2 495.584 8.86018 2 1 8 3 128.369 6.18388 2 1 8 4 196.405 6.34568 2 1 8 5 2932.12 14.6439 2 -1 -8 -6 593.316 8.06651 2 1 8 7 8218.02 31.4521 2 1 8 8 435.152 12.5460 2 1 8 9 3683.74 29.0312 2 1 8 10 99675.0 136.338 2 1 8 11 3126.49 32.6886 2 1 8 12 1968.00 24.8210 2 1 8 13 9938.65 59.2499 2 1 8 14 72.7195 15.8390 2 1 8 15 2508.55 62.9344 2 1 8 16 3103.50 75.3690 2 1 8 17 337.943 30.5349 2 -1 -9 15 170.654 19.4125 2 -1 -9 14 31.0828 12.5280 2 -1 -9 13 315.923 19.7393 2 -1 -9 12 1473.64 28.9251 2 -1 -9 11 629.036 16.4182 2 -1 -9 10 1841.76 30.3002 2 -1 -9 3 23558.7 146.209 2 -1 -9 2 614.078 8.84016 2 -1 -9 1 183.899 6.81425 2 -1 -9 0 11963.2 32.5244 2 -1 -9 -1 958.400 10.3609 2 1 9 2 1418.45 11.8272 2 1 9 3 28.9055 5.41268 2 1 9 4 3179.39 17.5347 2 1 9 5 2881.92 16.2582 2 -1 -9 -6 2587.76 16.3894 2 1 9 7 282.274 10.9308 2 1 9 8 472.469 16.3330 2 1 9 9 2412.47 25.8553 2 1 9 10 162.993 14.7179 2 1 9 11 2180.82 33.1436 2 1 9 12 502.996 18.5536 2 1 9 13 82.4735 12.9409 2 1 9 14 38.7215 14.0156 2 1 9 15 1060.24 26.8912 2 1 9 16 16.1963 25.1397 2 1 9 17 3806.63 63.9014 2 -1 -10 15 769.230 23.6421 2 -1 -10 14 42.5895 12.5048 2 -1 -10 13 737.475 20.4153 2 -1 -10 12 120.028 17.3605 2 -1 -10 11 135.405 12.4728 2 -1 -10 10 2488.18 66.7034 2 -1 -10 3 1130.76 11.7786 2 -1 -10 2 997.656 11.2547 2 -1 -10 1 11771.4 33.5423 2 -1 -10 0 1775.08 14.6821 2 -1 -10 -1 279.579 8.11327 2 1 10 2 1079.99 11.4741 2 1 10 3 392.861 8.64378 2 1 10 4 1091.33 12.1257 2 1 10 5 1973.77 15.4902 2 1 10 6 480.380 10.2776 2 1 10 7 8.51502 8.97761 2 1 10 8 44662.0 124.999 2 1 10 9 6448.84 49.6512 2 1 10 10 711.830 25.8955 2 1 10 11 685.764 21.9963 2 1 10 12 1395.18 25.4842 2 1 10 13 1244.88 25.7468 2 1 10 14 1352.11 52.9717 2 1 10 15 174.058 21.3305 2 1 10 16 396.366 30.7018 2 -1 -11 14 93.9932 12.3341 2 -1 -11 13 102.785 13.1973 2 -1 -11 12 1245.09 32.1694 2 -1 -11 11 538.972 23.2724 2 -1 -11 4 248.453 8.66811 2 1 11 -3 405.327 9.49193 2 1 11 -2 14206.9 46.3963 2 1 11 -1 2535.43 21.7185 2 -1 -11 0 1.71270 7.11589 2 -1 -11 -1 984.117 14.3530 2 -1 -11 -2 1416.54 16.5744 2 -1 -11 -3 5.41734 7.68385 2 -1 -11 -4 513.227 11.1353 2 -1 -11 -5 624.503 11.5474 2 -1 -11 -6 155.078 8.72433 2 1 11 7 720.034 19.5308 2 1 11 8 243.852 16.1098 2 1 11 9 3239.04 40.9980 2 1 11 10 533.144 20.1315 2 1 11 11 1048.57 24.0447 2 1 11 12 738.180 21.4609 2 1 11 13 2617.61 69.8578 2 1 11 14 639.402 23.1571 2 1 11 15 164.445 19.0235 2 -1 -12 13 7.55289 16.6433 2 -1 -12 12 3435.74 44.7858 2 1 12 -5 1152.22 17.9352 2 -1 -12 4 41.6148 9.23197 2 -1 -12 3 2643.75 20.3575 2 -1 -12 2 200.066 8.76824 2 1 12 -1 296.715 9.32273 2 1 12 0 7525.15 31.3287 2 1 12 1 6992.81 31.3159 2 1 12 2 5394.40 28.1707 2 1 12 3 6150.18 29.3691 2 1 12 4-6.41154 7.79778 2 -1 -12 -5 98.3741 11.4026 2 1 12 6 109.180 9.91014 2 -1 -12 -7 199.954 13.2848 2 1 12 8 638.966 25.9482 2 1 12 9 10034.9 68.5865 2 1 12 10 2080.95 30.7264 2 -1 -12 -11 941.294 21.6010 2 1 12 12 572.087 38.5061 2 1 12 13 0.98515 13.0392 2 1 12 14 3451.18 47.8626 2 1 13 -7 3228.44 38.3250 2 1 13 -6 2113.83 33.7920 2 1 13 -5 490.587 16.1450 2 1 13 -4 979.140 17.3771 2 1 13 -3 517.609 12.1094 2 -1 -13 2 318.629 10.4629 2 -1 -13 1 4333.60 28.4153 2 -1 -13 0 2905.64 25.3578 2 -1 -13 -1 4679.74 34.6093 2 1 13 2 242.096 11.6736 2 -1 -13 -3 1758.59 19.3347 2 1 13 4 546.174 13.2165 2 1 13 5 5988.85 33.9216 2 1 13 6 651.277 13.8829 2 1 13 7 1631.00 35.6513 2 1 13 8 801.362 23.5394 2 1 13 9 41.4826 13.8370 2 -1 -13 -10 378.557 12.7111 2 -1 -13 -11 1558.81 26.5777 2 1 13 12 1424.60 29.9374 2 1 13 13 173.359 18.5851 2 1 14 -8 539.515 24.3141 2 1 14 -7 35.7755 13.8807 2 1 14 -6 185.794 14.3028 2 1 14 -5 588.251 16.6502 2 1 14 -4 434.213 13.1836 2 1 14 -3 20.6163 11.4702 2 1 14 -2 174.119 11.3198 2 1 14 -1 322.911 12.3327 2 1 14 0 418.325 10.8925 2 1 14 1 98.4232 8.59475 2 1 14 2 2.41798 7.95892 2 1 14 3 91.2665 10.6618 2 1 14 4 885.376 18.8799 2 1 14 5 34.3677 9.02869 2 1 14 6 676.410 13.7605 2 1 14 7 791.938 17.1782 2 1 14 8-9.85106 11.0120 2 -1 -14 -9 126.573 11.4508 2 -1 -14 -10 225.531 10.8679 2 1 14 11 9.14497 13.5749 2 1 14 12 444.706 20.9688 2 1 15 -10 1284.06 37.2993 2 1 15 -9 2620.30 35.3129 2 1 15 -8 596.197 22.6953 2 1 15 -7 404.444 15.6309 2 1 15 -6 73.2970 17.8677 2 1 15 -5 47.9441 13.2347 2 1 15 -4 147.638 11.9164 2 1 15 -3 251.671 12.0788 2 1 15 -2 737.304 15.0920 2 1 15 -1 899.729 13.7681 2 1 15 0 2117.60 18.3714 2 1 15 1 191.041 9.17839 2 1 15 2 192.908 9.47363 2 1 15 3 1157.72 15.5001 2 1 15 4 888.388 14.6380 2 1 15 5 1766.81 20.5729 2 1 15 6 1227.60 18.1479 2 1 15 7 238.954 12.6013 2 -1 -15 -8 103.840 9.17900 2 -1 -15 -9 2406.55 22.8816 2 1 15 10-0.15465 10.4508 2 1 15 11 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1785.48 31.0641 2 3 3 10 288.697 9.65019 2 3 3 11 259.088 7.98354 2 3 3 12 598.185 22.9253 2 3 3 13 103.218 10.6961 2 3 3 14 2077.38 25.0531 2 3 3 15 9298.81 75.1880 2 3 3 16 255.256 19.4704 2 3 3 17 640.788 46.8370 2 3 3 18 1487.18 45.5334 2 -3 -4 17 228.381 14.5495 2 -3 -4 16 580.115 23.5835 2 -3 -4 15 59.7419 15.4484 2 -3 -4 14 32.8041 14.2942 2 -3 -4 13 12057.4 68.7387 2 -3 -4 12 167.574 12.0807 2 -3 -4 11 817.590 17.6104 2 -3 -4 10 153.147 9.83516 2 -3 -4 9 92.7114 10.2498 2 -3 -4 8 1125.03 17.3291 2 -3 -4 7 1787.62 16.9096 2 -3 -4 6 795.391 11.0682 2 -3 -4 5 430.256 5.88553 2 -3 -4 4 308.706 4.12122 2 -3 -4 3 399.940 4.36281 2 -3 -4 2 162.463 3.40744 2 -3 -4 1 350.586 3.58456 2 3 4 0 17.4866 4.97414 2 -3 -4 -1 371.809 23.5778 2 -3 -4 -2 10103.5 50.3034 2 -3 -4 -7 3611.95 35.2121 2 3 4 9 299.332 10.4653 2 3 4 10 2102.70 13.6796 2 3 4 11 70.0325 7.02897 2 3 4 12 43.1346 11.3602 2 3 4 13 75.1337 11.0953 2 3 4 14 30.3753 13.0237 2 3 4 15 531.649 24.3636 2 3 4 16 2316.95 49.3843 2 3 4 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13 709.456 27.1698 2 14 8 15 27.2317 16.0260 2 14 8 16 2392.89 35.7365 2 14 8 17-3.60262 15.2608 2 -14 -9 5 10001.4 103.690 2 -14 -9 -4 90.0072 18.1256 2 14 9 5 370.676 15.9251 2 -14 -9 -6 2217.94 26.4801 2 -14 -9 -7 362.558 14.7719 2 -14 -9 -8 1145.35 19.0320 2 -14 -9 -9 8839.74 52.5280 2 -14 -9 -10 225.646 14.7950 2 14 9 11 18.6331 9.76599 2 14 9 12 207.954 17.7230 2 14 9 13 10.2106 20.6103 2 14 9 14 70.8422 20.2843 2 14 9 15 374.634 17.8222 2 14 9 16 34.2800 14.1372 2 14 9 17 1427.12 32.5833 2 -14 -10 -2 887.219 51.2874 2 -14 -10 -3 103.908 11.2818 2 -14 -10 -4 162.228 11.1508 2 -14 -10 -5 115.648 11.4922 2 -14 -10 -6 952.730 17.1736 2 -14 -10 -7-8.13257 9.64107 2 -14 -10 -8 2578.20 22.6722 2 -14 -10 -9 612.224 14.9825 2 -14 -10 -10 657.518 16.6804 2 14 10 11 711.470 19.1466 2 14 10 12 7.40040 21.2932 2 14 10 13 136.625 23.9914 2 14 10 14 42.0073 28.4807 2 14 10 15 52.5731 16.3234 2 14 10 16 781.934 22.9956 2 14 10 17 1470.24 31.2437 2 -14 -11 -1 47.0998 12.6326 2 -14 -11 -2 81.4609 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14 13 1 266.001 12.1050 2 -14 -13 -2 1322.48 17.0552 2 -14 -13 -3 69.0308 8.60093 2 -14 -13 -4 159.683 9.13983 2 -14 -13 -5 56.7351 8.17346 2 -14 -13 -6 36.6393 7.88975 2 -14 -13 -7 269.867 9.47459 2 -14 -13 -8 3852.09 23.2224 2 -14 -13 -9 115.800 8.53057 2 -14 -13 -10 54.6485 8.78958 2 14 13 11 12.4506 9.41754 2 14 13 12 796.215 17.4295 2 14 13 13 14.7449 10.4934 2 14 13 14 2463.79 27.9829 2 14 13 15 519.033 25.1550 2 14 13 16 722.905 24.8235 2 14 14 -2 3034.38 90.0766 2 14 14 -1 359.408 16.3306 2 14 14 0 59.0726 10.7546 2 -14 -14 -1 3292.70 27.1928 2 -14 -14 -2 106.132 10.5082 2 -14 -14 -3 81.2162 9.82826 2 -14 -14 -4 3.21907 7.91482 2 -14 -14 -5 17.3849 8.49731 2 -14 -14 -6 105.360 8.88360 2 -14 -14 -7 10411.9 42.2241 2 14 14 8 260.601 11.0318 2 -14 -14 -9 1146.37 16.5163 2 -14 -14 -10 15780.6 53.3413 2 14 14 11 521.601 12.0682 2 -14 -14 -12 434.027 14.1521 2 14 14 13 4777.60 43.1795 2 14 14 14 145.691 13.4900 2 14 14 15 153.805 18.2009 2 14 15 -1 647.560 25.7471 2 14 15 0 637.284 15.1631 2 -14 -15 -1 997.622 17.6421 2 -14 -15 -2 251.797 12.4651 2 -14 -15 -3 994.408 13.5345 2 14 15 4 2.96820 8.28755 2 -14 -15 -5 333.599 11.3362 2 -14 -15 -6 4194.02 28.2463 2 -14 -15 -7 105.305 8.93091 2 -14 -15 -8 187.737 9.42862 2 -14 -15 -9 23.4760 6.90629 2 -14 -15 -10 2418.77 18.3237 2 -14 -15 -11 481.711 11.8764 2 -14 -15 -12 288.214 13.2772 2 14 15 13 1337.12 23.6891 2 14 15 14 415.820 21.3395 2 14 15 15 4145.76 44.9344 2 14 16 -1 123.777 12.4585 2 14 16 0 2175.40 27.3751 2 -14 -16 -1-6.34369 7.76061 2 -14 -16 -2 2722.09 21.7054 2 -14 -16 -3 1.78315 7.87495 2 -14 -16 -4 249.112 10.3505 2 -14 -16 -5 620.614 10.8330 2 -14 -16 -6 591.717 10.7959 2 -14 -16 -7 193.887 8.24264 2 -14 -16 -8 5542.69 25.5407 2 -14 -16 -9 18.6662 7.34609 2 -14 -16 -10 150.965 8.38696 2 -14 -16 -11 1371.11 16.4642 2 -14 -16 -12 35.6943 11.0899 2 14 16 13 208.733 17.3336 2 14 17 0 321.880 14.0411 2 14 17 1 81.6211 12.8191 2 -14 -17 -2 976.576 18.2475 2 -14 -17 -3 50.6659 7.26062 2 -14 -17 -4 3115.80 21.1865 2 -14 -17 -5 71.6006 8.40544 2 -14 -17 -6 13.7952 7.29203 2 -14 -17 -7 5842.09 28.4770 2 -14 -17 -8 1151.34 15.5730 2 -14 -17 -9 53.0404 7.46029 2 -14 -17 -10 535.655 14.2504 2 -14 -17 -11 52.2302 13.0127 2 14 17 12 119.456 21.1162 2 -14 -18 -3 1739.21 28.0187 2 -14 -18 -4 384.292 17.4433 2 -14 -18 -5 261.985 16.4937 2 -14 -18 -6 1423.97 28.0141 2 -14 -18 -7 47.1861 10.7235 2 -14 -18 -8 879.342 18.0808 2 -14 -18 -9 25.3484 12.1962 2 -14 -18 -10 214.813 14.2870 2 -15 3 -4-4.25262 11.8897 2 -15 3 -5-0.07559 12.0131 2 -15 3 -6 298.275 25.6621 2 -15 3 -7 641.239 31.5538 2 -15 3 -8 63.3486 15.7930 2 -15 2 -1 144.916 12.9934 2 -15 2 -2 412.143 17.2754 2 -15 2 -3 14.9062 10.3345 2 15 -2 4 176.293 12.2327 2 -15 2 -5 51.6642 10.3179 2 -15 2 -6 22.0107 10.3116 2 -15 2 -7 266.117 13.4373 2 -15 2 -8 455.694 24.9523 2 15 -1 0 1166.82 19.0579 2 15 -1 1 449.186 14.8131 2 15 -1 2 212.953 17.0797 2 -15 1 -3 462.730 14.3318 2 -15 1 -4 11.3336 9.60297 2 -15 1 -5 544.930 15.1714 2 -15 1 -6 180.092 16.8946 2 15 -1 13 1157.59 35.5246 2 15 0 -1 1.97928 9.37831 2 15 0 0 143.412 10.6882 2 15 0 1 7.95432 8.47320 2 -15 0 -2 1617.28 20.3329 2 -15 0 -3 1077.36 23.6527 2 -15 0 -4 223.792 15.5109 2 15 0 5 142.596 23.2051 2 15 0 14 3184.59 55.4219 2 15 1 -2 27.2444 12.4647 2 15 1 -1 370.290 13.9744 2 15 1 0 572.529 14.9667 2 15 1 1 466.740 11.5518 2 -15 -1 -2 1793.40 21.9061 2 -15 -1 -3 405.192 13.4864 2 15 1 14 489.972 32.6767 2 15 1 15 304.715 26.5676 2 -15 -2 3 225.208 11.3804 2 15 2 -2 196.408 16.6844 2 15 2 -1 20.2676 12.1513 2 15 2 0 545.750 15.1042 2 -15 -2 -1 697.532 14.6071 2 -15 -2 -2 1849.73 19.9995 2 15 2 3 239.611 19.3669 2 15 2 13 5159.14 56.4007 2 15 2 14 38.5346 14.5415 2 15 2 15 1727.80 47.9753 2 15 3 -3 1588.71 29.9105 2 15 3 -2 1554.00 28.2839 2 15 3 -1 117.863 11.2686 2 15 3 0 448.383 15.2222 2 -15 -3 -1 688.177 14.9234 2 15 3 2 501.321 23.9311 2 15 3 11 295.389 32.5147 2 15 3 12 2794.21 43.2665 2 15 3 13 152.140 15.4439 2 15 3 14 1054.01 28.3369 2 15 3 15 141.171 27.8920 2 15 3 16 238.837 27.1384 2 15 4 -4 279.678 20.1137 2 15 4 -3 1337.35 29.2770 2 15 4 -2 229.994 15.8794 2 15 4 -1 53.0195 9.75453 2 15 4 0 100.927 13.2557 2 -15 -4 -11 1176.65 24.1877 2 15 4 12 93.1592 15.0923 2 15 4 13 456.558 19.6392 2 15 4 14 15.9505 12.1347 2 15 4 15 349.128 16.2933 2 15 4 16 2811.09 59.9043 2 15 5 -4-0.76745 15.7754 2 15 5 -3 12.6779 17.0042 2 15 5 -2 1503.44 28.1067 2 15 5 -1 3083.05 29.4178 2 15 5 0 137.724 24.4161 2 -15 -5 -10 217.489 25.4033 2 -15 -5 -11 30.1688 9.08129 2 -15 -5 -12 100.005 11.9505 2 15 5 13 63.3105 13.7655 2 15 5 14 2.51596 12.1030 2 15 5 15 6.05422 17.2033 2 15 5 16 160.187 18.2139 2 15 5 17 112.936 23.3136 2 15 6 -4 454.230 27.5670 2 15 6 -3 106.864 19.4233 2 -15 -6 2 7322.85 46.2542 2 15 6 -1 2885.55 43.2092 2 -15 -6 -9 44.0939 24.5949 2 15 6 10 28.7888 10.4326 2 15 6 11 180.452 11.6048 2 -15 -6 -12 83.6320 11.4009 2 15 6 13 714.962 25.5538 2 15 6 14 2768.12 40.3057 2 15 6 15 3927.24 53.7683 2 15 6 16 639.366 25.2513 2 15 7 -4 1551.69 42.6674 2 15 7 -3 522.411 33.5296 2 -15 -7 2 888.834 19.2888 2 -15 -7 1 44.0472 21.6215 2 -15 -7 -9 305.409 22.4416 2 -15 -7 -10 33.8428 9.05154 2 -15 -7 -11 1521.71 19.9032 2 15 7 12 102.485 11.4531 2 15 7 13 673.190 25.0386 2 15 7 14 94.0831 14.8585 2 15 7 15 114.153 15.4791 2 15 7 16 398.809 22.8338 2 15 7 17 8443.71 90.6629 2 15 8 -4 2111.60 48.3614 2 15 8 -3 1126.40 42.6291 2 -15 -8 -7 1071.58 48.9927 2 15 8 8-9.41886 12.1281 2 15 8 9 672.857 20.4350 2 -15 -8 -10 1698.20 22.4961 2 15 8 11 364.157 12.8925 2 -15 -8 -12 479.753 15.9684 2 15 8 13 3497.39 45.2785 2 15 8 14 96.5753 16.5655 2 15 8 15 37.3890 14.6386 2 15 8 16 1246.05 29.5161 2 15 8 17 678.572 32.7844 2 -15 -9 4 1067.42 25.5839 2 15 9 -3 31.4524 24.0960 2 -15 -9 -6 86.3452 29.9335 2 -15 -9 -7 840.041 22.9296 2 -15 -9 -8 85.0916 12.3960 2 -15 -9 -9 3342.11 31.9197 2 -15 -9 -10 176.021 11.4483 2 15 9 11 1412.95 18.2243 2 -15 -9 -12 431.430 14.9988 2 -15 -9 -13 21.8885 16.0587 2 15 9 14 28.6190 14.7837 2 15 9 15 207.098 16.8617 2 15 9 16 107.282 17.4819 2 15 9 17 1449.56 36.4772 2 -15 -10 4 3066.55 36.6728 2 -15 -10 -5 4063.39 88.9635 2 -15 -10 -6 341.205 17.1037 2 -15 -10 -7 90.5532 11.8416 2 -15 -10 -8 250.220 11.3244 2 -15 -10 -9 5.72238 8.16265 2 -15 -10 -10 56.7435 9.59888 2 -15 -10 -11 1695.99 20.7688 2 -15 -10 -12 308.606 15.0917 2 15 10 13 10.9420 15.4636 2 15 10 14 144.411 16.4426 2 15 10 15 457.983 19.3679 2 15 10 16 596.904 18.6581 2 15 10 17 339.827 23.1731 2 -15 -11 -4 3063.86 74.3535 2 -15 -11 -5 31.5509 10.2246 2 -15 -11 -6 288.063 12.8829 2 -15 -11 -7 63.0413 8.80488 2 -15 -11 -8 568.419 12.5736 2 -15 -11 -9 333.373 11.3325 2 -15 -11 -10 3500.90 28.3645 2 -15 -11 -11 376.162 12.2412 2 15 11 12 468.831 20.3424 2 15 11 13 90.5328 16.8009 2 15 11 14 93.6757 15.9801 2 15 11 15 254.596 16.6214 2 15 11 16 2442.57 31.0267 2 -15 -12 -2 460.857 38.8843 2 -15 -12 -3 2007.06 34.1053 2 -15 -12 -4 2456.69 25.3147 2 -15 -12 -5-5.15881 8.72649 2 -15 -12 -6 1243.54 16.4941 2 -15 -12 -7 2373.31 21.0141 2 -15 -12 -8 3106.72 24.5406 2 -15 -12 -9 18628.7 55.4853 2 -15 -12 -10 448.272 11.8617 2 15 12 11 257.872 12.5634 2 15 12 12 16542.3 74.6200 2 15 12 13 963.988 22.1152 2 15 12 14 919.156 24.5477 2 15 12 15 4446.41 42.9339 2 15 12 16 306.281 18.1046 2 -15 -13 -2 5137.42 41.4156 2 -15 -13 -3 32.5829 8.59223 2 -15 -13 -4 538.637 13.2154 2 -15 -13 -5 1793.34 20.4513 2 -15 -13 -6 516.032 12.0873 2 -15 -13 -7 942.745 15.4275 2 -15 -13 -8 446.637 11.3711 2 -15 -13 -9 2081.41 17.8895 2 -15 -13 -10 1029.02 13.5137 2 15 13 11 4441.03 32.2250 2 15 13 12 1292.75 21.0168 2 15 13 13 80.1593 15.1335 2 15 13 14 591.656 20.2848 2 15 13 15 53.3226 12.1662 2 -15 -14 -1 364.416 13.5091 2 -15 -14 -2 3034.70 26.9369 2 -15 -14 -3 101.387 9.62187 2 -15 -14 -4 4877.92 25.9382 2 -15 -14 -5 25.8997 7.96436 2 -15 -14 -6 1231.59 16.0748 2 -15 -14 -7 13795.5 46.7104 2 -15 -14 -8 145.759 9.58240 2 -15 -14 -9 33.9980 8.30698 2 -15 -14 -10 1363.45 17.0034 2 15 14 11 673.096 18.9255 2 -15 -14 -12 1653.00 21.0879 2 15 14 13 3181.78 36.2244 2 15 14 14 333.315 20.5896 2 15 14 15 320.130 17.8282 2 -15 -15 0 5934.40 68.1225 2 15 15 1 101.781 16.5685 2 -15 -15 -2 1453.22 20.8494 2 -15 -15 -3 2597.75 25.2146 2 -15 -15 -4 3541.21 28.3956 2 -15 -15 -5 463.536 13.6940 2 -15 -15 -6 10895.5 42.8505 2 -15 -15 -7 2647.18 20.1014 2 -15 -15 -8 199.796 8.79750 2 -15 -15 -9 3.79707 8.04036 2 15 15 10 740.820 13.5358 2 -15 -15 -11 40.6019 10.6490 2 -15 -15 -12 744.793 19.2414 2 15 15 13 20.5887 15.2712 2 15 15 14 164.443 15.7480 2 15 16 1 169.595 12.9406 2 -15 -16 -2 1235.17 19.2026 2 -15 -16 -3 1692.51 17.3631 2 -15 -16 -4 295.210 10.9464 2 -15 -16 -5 11976.6 48.3999 2 -15 -16 -6 37.5361 7.90038 2 -15 -16 -7 452.489 10.4945 2 -15 -16 -8 5814.60 26.1203 2 -15 -16 -9 481.025 11.6593 2 -15 -16 -10 415.696 16.6795 2 -15 -16 -11 2312.58 28.8609 2 -15 -16 -12 845.671 17.4105 2 -15 -17 -3 271.624 15.4252 2 -15 -17 -4 149.632 15.1123 2 -15 -17 -5 2607.37 36.7151 2 -15 -17 -6 300.841 17.5938 2 -15 -17 -7 1501.70 28.5934 2 -15 -17 -8 137.211 14.3420 2 -15 -17 -9 7.31207 9.60287 2 -15 -17 -10 127.627 14.2979 2 -15 -17 -11 14.8490 10.8785 2 -16 1 -5 34.6173 12.6010 2 -16 1 -6 685.391 20.8746 2 -16 1 -7 1471.29 27.2501 2 -16 1 -8 388.868 17.0395 2 16 -1 9 794.054 31.2509 2 -16 0 -2 468.059 16.7140 2 -16 0 -3 64.5872 10.5414 2 -16 0 -4 246.781 14.9250 2 -16 0 -5 349.658 26.6081 2 -16 0 -6 60.3195 12.9321 2 -16 0 -7 31.8968 12.1249 2 16 1 1 6.73801 8.60907 2 -16 -1 -2 562.234 16.8272 2 16 1 3 467.491 16.0319 2 -16 -1 -4 269.208 13.7703 2 -16 -1 -5 466.396 15.6079 2 -16 -1 -6 163.775 15.7019 2 -16 -1 -7 17.0354 18.3522 2 16 2 0 26.6219 9.80467 2 16 2 1 214.888 11.4584 2 16 2 2 237.167 11.8768 2 -16 -2 -3 277.130 12.1030 2 -16 -2 -4 259.181 14.4514 2 -16 -2 -5 152.017 13.3596 2 16 3 -1 526.046 26.5720 2 16 3 0 1383.50 22.9133 2 16 3 1 856.482 18.0038 2 -16 -3 -2 266.649 10.5555 2 -16 -3 -3 36.3669 10.2033 2 16 3 4 768.549 35.6579 2 16 4 -1 349.509 25.2690 2 16 4 0 3059.43 34.1079 2 16 4 1 928.061 19.2728 2 -16 -4 -2 205.521 12.4582 2 -16 -4 -3 379.306 21.4855 2 16 4 13 873.011 36.1739 2 16 4 14 92.8631 15.7855 2 16 4 15 324.450 27.0759 2 16 5 -2 10.4285 16.5670 2 16 5 -1 129.594 22.8690 2 16 5 0 2343.08 55.5854 2 -16 -5 -1 296.920 16.4588 2 -16 -5 -2 2335.20 39.8380 2 16 5 13 2181.37 41.8163 2 16 5 14 7.60637 15.6050 2 16 5 15 222.200 17.1697 2 16 6 -2 583.193 20.3758 2 -16 -6 1 80.9953 13.9172 2 -16 -6 0 205.261 12.1945 2 -16 -6 -1 2604.20 28.2352 2 16 6 12 629.088 18.4689 2 16 6 13 13.3360 17.2988 2 16 6 14 21.4287 16.5549 2 16 6 15 2799.31 40.0584 2 16 6 16 221.234 15.8158 2 16 7 -2 543.988 29.2689 2 -16 -7 1 1665.00 25.6568 2 -16 -7 0 209.945 12.5355 2 16 7 12-0.41432 9.30529 2 16 7 13 7.55830 13.6526 2 16 7 14 30.9498 17.7080 2 16 7 15 137.149 17.9641 2 16 7 16 31.6388 14.2947 2 16 8 -2 121.278 22.3865 2 -16 -8 1 891.980 24.5013 2 -16 -8 0 0.48552 11.3551 2 -16 -8 -10 1311.66 44.4097 2 -16 -8 -11 58.1212 9.95547 2 -16 -8 -12 1212.05 21.1786 2 16 8 13 700.337 21.9308 2 16 8 14 241.854 16.3875 2 16 8 15 454.181 21.4332 2 16 8 16 5581.78 73.8469 2 16 9 -2 461.379 28.8301 2 -16 -9 1 28.9111 14.0785 2 -16 -9 0 45.2610 18.5035 2 -16 -9 -9 299.670 29.2153 2 -16 -9 -10 237.830 12.2132 2 -16 -9 -11 249.330 10.3783 2 -16 -9 -12 1558.50 20.6904 2 16 9 13 348.901 23.2650 2 16 9 14 544.070 24.4400 2 16 9 15 638.741 23.3580 2 16 9 16 78.0945 21.1558 2 16 10 -2 48.6808 20.5063 2 -16 -10 -8 2246.86 43.0874 2 -16 -10 -9 138.840 12.4829 2 16 10 10 1083.85 16.4362 2 -16 -10 -11 299.495 11.0484 2 -16 -10 -12 503.803 13.7180 2 16 10 13 682.366 21.5339 2 16 10 14 1875.28 37.4833 2 16 10 15 202.605 17.8555 2 -16 -11 -7 3775.98 76.9128 2 -16 -11 -8 43.5765 13.1904 2 -16 -11 -9-1.03470 8.01886 2 -16 -11 -10 1919.28 18.8258 2 -16 -11 -11 182.166 10.6818 2 16 11 12 1228.63 25.2341 2 16 11 13 4615.33 45.7280 2 16 11 14 17.2848 12.6251 2 16 11 15 177.372 17.3269 2 -16 -12 -6 142.505 27.6783 2 -16 -12 -7 1243.14 23.9191 2 -16 -12 -8 101.244 9.36919 2 -16 -12 -9 3373.49 20.2563 2 -16 -12 -10 156.855 8.55393 2 -16 -12 -11 161.279 11.7165 2 16 12 12 544.157 15.0992 2 16 12 13 20.5949 13.4968 2 16 12 14 11.0943 12.2060 2 16 12 15 8017.13 48.8184 2 -16 -13 -5 382.273 17.5358 2 -16 -13 -6 7.23376 7.66063 2 -16 -13 -7 8.20141 6.79164 2 -16 -13 -8 12017.2 37.1835 2 -16 -13 -9 761.504 15.0895 2 -16 -13 -10 159.924 9.41153 2 -16 -13 -11 955.073 17.0433 2 16 13 12 96.9080 14.1797 2 16 13 13 9.19448 12.4408 2 16 13 14 4089.19 36.8291 2 -16 -14 -4 754.856 24.5523 2 -16 -14 -5 671.776 15.4910 2 -16 -14 -6 159.704 9.66196 2 -16 -14 -7 1132.76 15.9459 2 -16 -14 -8 220.448 10.9536 2 -16 -14 -9 212.255 11.1754 2 -16 -14 -10 20.4498 9.21092 2 16 14 11 101.980 18.6179 2 16 14 12 106.630 10.4901 2 16 14 13 128.130 12.0078 2 -16 -15 -2 174.105 20.5495 2 -16 -15 -3 6849.12 73.4326 2 -16 -15 -4-1.47012 9.50336 2 -16 -15 -5 142.315 10.3787 2 -16 -15 -6 5257.87 34.8187 2 -16 -15 -7 108.581 10.1049 2 -16 -15 -8 256.852 11.4739 2 -16 -15 -9 2840.55 30.3122 2 16 15 10 110.832 16.9798 2 -16 -15 -11 487.696 16.3621 2 -16 -15 -12 518.033 15.1925 2 -16 -16 -3 19.6627 13.1795 2 -16 -16 -4 1125.68 24.0396 2 -16 -16 -5 131.470 14.5108 2 -16 -16 -6 766.757 22.5899 2 -16 -16 -7 197.802 12.3396 2 -16 -16 -8 1100.49 19.6152 2 -16 -16 -9 125.584 9.82028 2 -16 -16 -10 20.5096 9.95281 2 -16 -16 -11 2673.43 27.2056 2 -17 -2 -4 96.1825 9.97331 2 -17 -3 -3 825.375 17.8400 2 -17 -3 -4 354.977 16.6368 2 17 3 5 27.5574 15.9688 2 -17 -3 -6 324.143 23.5809 2 17 3 8 81.4955 19.4537 2 -17 -4 -2 1298.67 25.8513 2 -17 -4 -3 1006.40 24.6883 2 17 4 4 365.311 24.6823 2 -17 -4 -5 3440.66 40.6908 2 17 4 13 685.523 29.7547 2 -17 -5 -1 207.933 14.1343 2 17 5 2 110.201 20.0156 2 -17 -5 -3 57.2624 11.4170 2 -17 -5 -4 158.762 12.7585 2 -17 -6 -1 1204.08 20.6109 2 -17 -6 -2 389.725 18.7218 2 -17 -6 -3 1817.24 33.2468 2 17 6 4 549.670 30.9155 2 17 6 14 47.4078 12.9445 2 -17 -7 -1 436.489 18.4367 2 -17 -7 -2 846.401 19.3743 2 -17 -7 -3 561.800 18.0451 2 17 7 14 105.312 14.8682 2 -17 -8 0 493.087 16.8239 2 -17 -8 -1 397.051 17.9138 2 17 8 2 1439.23 42.9508 2 17 8 12 54.0095 21.1251 2 17 8 13 59.0848 19.5825 2 17 8 14 48.9352 20.8884 2 17 9 0 1232.77 36.2592 2 -17 -9 -1 55.7021 18.3524 2 17 9 13-0.07819 14.4483 2 17 9 14 69.8917 14.1045 2 17 10 12 247.019 28.6150 2 17 10 13 534.098 22.2108 2 17 10 14 756.519 23.0802 2 17 11 10 4924.05 73.9211 2 17 11 11 10.4771 10.9806 2 -17 -11 -12 415.220 15.9140 2 17 11 13 1127.23 27.6479 2 17 11 14 186.458 16.1862 2 17 12 9 108.698 25.1011 2 17 12 10 1111.77 23.0306 2 17 12 11 223.647 18.0099 2 17 12 12 3390.29 34.8727 2 17 12 13 511.853 20.6583 2 17 13 9 524.386 20.7741 2 17 13 10 1966.45 33.8174 2 -17 -13 -11 8562.47 43.4143 2 17 13 12 25.7244 10.5984 2 -17 -14 -10 320.665 11.2149 2 17 14 11 1278.98 27.8575 2 -17 -15 -8 2039.13 28.7123 2 -17 -15 -9 5544.91 32.8224 2 -18 -7 -4 1913.98 27.9039 2 0 0 0 0.00000 0.00000 0 TITL RX_24_0435_1_MB3_twin1_hklf4 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 15.137490 16.626462 16.701429 79.2221 67.1774 63.6646 ZERR 6.00 0.000132 0.000128 0.000100 0.0007 0.0009 0.0010 LATT 1 SFAC C H B N P UNIT 120.00 156.00 60.00 6.00 6.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.06 0.09 0.11 TREF HKLF 5 BASF 0.39052 END ; _shelx_hkl_checksum 91027 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.73109(4) 0.07155(4) 0.27491(3) 0.01598(19) Uani 1 1 d . . . . . N1 N 0.71474(16) 0.15379(13) 0.21143(13) 0.0238(4) Uani 1 1 d . . . . . B3 B 0.7434(2) 0.22553(17) 0.18442(16) 0.0197(5) Uani 1 1 d . . . . . B4 B 0.6520(2) 0.33776(17) 0.16787(16) 0.0196(5) Uani 1 1 d . . . . . H4 H 0.572408 0.346533 0.172604 0.023 Uiso 1 1 calc R U . . . B5 B 0.6649(2) 0.42430(17) 0.20391(17) 0.0215(5) Uani 1 1 d . . . . . H5 H 0.595804 0.488291 0.230771 0.026 Uiso 1 1 calc R U . . . B6 B 0.7677(2) 0.37293(18) 0.24728(18) 0.0225(5) Uani 1 1 d . . . . . H6 H 0.766970 0.402049 0.302950 0.027 Uiso 1 1 calc R U . . . B7 B 0.8708(2) 0.22887(17) 0.12530(17) 0.0203(5) Uani 1 1 d . . . . . H7 H 0.940259 0.164293 0.100853 0.024 Uiso 1 1 calc R U . . . B8 B 0.76798(18) 0.28083(16) 0.08153(16) 0.0168(5) Uani 1 1 d . . . . . H8 H 0.768095 0.251968 0.026022 0.020 Uiso 1 1 calc R U . . . B9 B 0.7188(2) 0.39908(17) 0.09207(17) 0.0211(5) Uani 1 1 d . . . . . H9 H 0.685798 0.447181 0.043831 0.025 Uiso 1 1 calc R U . . . B10 B 0.7921(2) 0.42085(18) 0.14148(18) 0.0230(6) Uani 1 1 d . . . . . H10 H 0.808255 0.482588 0.125999 0.028 Uiso 1 1 calc R U . . . B11 B 0.8857(2) 0.31506(18) 0.16207(17) 0.0223(5) Uani 1 1 d . . . . . H11 H 0.963842 0.306252 0.161177 0.027 Uiso 1 1 calc R U . . . B12 B 0.8552(2) 0.33204(18) 0.06580(17) 0.0218(5) Uani 1 1 d . . . . . H12 H 0.913181 0.335762 0.000071 0.026 Uiso 1 1 calc R U . . . C1 C 0.68892(18) 0.32142(16) 0.25377(15) 0.0205(5) Uani 1 1 d . . . . . C2 C 0.81211(18) 0.25944(16) 0.23147(15) 0.0233(5) Uani 1 1 d . . . . . C3 C 0.84651(17) -0.02787(16) 0.22642(14) 0.0203(5) Uani 1 1 d . . . . . C4 C 0.89896(19) -0.02657(17) 0.13690(15) 0.0266(5) Uani 1 1 d . . . . . H4A H 0.873128 0.024897 0.102829 0.032 Uiso 1 1 calc R U . . . C5 C 0.9897(2) -0.10141(19) 0.09760(16) 0.0330(6) Uani 1 1 d . . . . . H5A H 1.025492 -0.100726 0.036667 0.040 Uiso 1 1 calc R U . . . C6 C 1.02770(19) -0.17628(18) 0.14687(17) 0.0310(6) Uani 1 1 d . . . . . H6A H 1.090206 -0.226413 0.119968 0.037 Uiso 1 1 calc R U . . . C7 C 0.97455(19) -0.17841(17) 0.23583(17) 0.0291(6) Uani 1 1 d . . . . . H7A H 1.000197 -0.230419 0.269402 0.035 Uiso 1 1 calc R U . . . C8 C 0.88425(17) -0.10487(16) 0.27566(15) 0.0223(5) Uani 1 1 d . . . . . H8A H 0.847929 -0.106678 0.336384 0.027 Uiso 1 1 calc R U . . . C9 C 0.61992(16) 0.04253(14) 0.30819(14) 0.0167(5) Uani 1 1 d . . . . . C10 C 0.54806(17) 0.08365(15) 0.26425(14) 0.0194(5) Uani 1 1 d . . . . . H10A H 0.556940 0.127122 0.219644 0.023 Uiso 1 1 calc R U . . . C11 C 0.46330(17) 0.06046(15) 0.28632(14) 0.0202(5) Uani 1 1 d . . . . . H11A H 0.414384 0.088162 0.256649 0.024 Uiso 1 1 calc R U . . . C12 C 0.45047(17) -0.00286(15) 0.35139(14) 0.0204(5) Uani 1 1 d . . . . . H12A H 0.392865 -0.018658 0.366111 0.025 Uiso 1 1 calc R U . . . C13 C 0.52172(17) -0.04350(15) 0.39537(15) 0.0204(5) Uani 1 1 d . . . . . H13 H 0.512694 -0.086958 0.439941 0.025 Uiso 1 1 calc R U . . . C14 C 0.60610(17) -0.02039(15) 0.37397(14) 0.0192(5) Uani 1 1 d . . . . . H14 H 0.654270 -0.047641 0.404356 0.023 Uiso 1 1 calc R U . . . C15 C 0.74232(17) 0.08965(14) 0.37312(14) 0.0171(5) Uani 1 1 d . . . . . C16 C 0.65180(18) 0.14706(15) 0.43524(15) 0.0204(5) Uani 1 1 d . . . . . H16 H 0.585626 0.168705 0.428208 0.024 Uiso 1 1 calc R U . . . C17 C 0.65790(19) 0.17242(17) 0.50646(16) 0.0253(5) Uani 1 1 d . . . . . H17 H 0.596258 0.211502 0.547990 0.030 Uiso 1 1 calc R U . . . C18 C 0.75493(19) 0.14043(17) 0.51718(15) 0.0256(5) Uani 1 1 d . . . . . H18 H 0.759314 0.157567 0.566219 0.031 Uiso 1 1 calc R U . . . C19 C 0.8448(2) 0.08375(17) 0.45646(16) 0.0273(5) Uani 1 1 d . . . . . H19 H 0.910607 0.061684 0.464316 0.033 Uiso 1 1 calc R U . . . C20 C 0.83937(18) 0.05897(15) 0.38411(15) 0.0214(5) Uani 1 1 d . . . . . H20 H 0.901566 0.021153 0.342021 0.026 Uiso 1 1 calc R U . . . H1 H 0.641(2) 0.3129(18) 0.3081(18) 0.031(7) Uiso 1 1 d . . . . . H2 H 0.833(2) 0.2133(18) 0.2811(17) 0.032(7) Uiso 1 1 d . . . . . P2 P 0.70265(4) 0.42432(4) 0.61364(3) 0.01570(19) Uani 1 1 d . . . . . N2 N 0.67606(15) 0.51492(12) 0.56136(12) 0.0214(4) Uani 1 1 d . . . . . B103 B 0.7137(2) 0.58116(17) 0.53731(17) 0.0199(5) Uani 1 1 d . . . . . B104 B 0.64953(19) 0.69181(16) 0.49590(15) 0.0174(5) Uani 1 1 d . . . . . H104 H 0.577703 0.706530 0.481028 0.021 Uiso 1 1 calc R U . . . B105 B 0.6601(2) 0.77707(17) 0.53713(17) 0.0219(6) Uani 1 1 d . . . . . H105 H 0.595865 0.846372 0.548726 0.026 Uiso 1 1 calc R U . . . B106 B 0.7337(2) 0.72651(18) 0.60770(19) 0.0264(6) Uani 1 1 d . . . . . H106 H 0.718695 0.761121 0.666047 0.032 Uiso 1 1 calc R U . . . B107 B 0.8468(2) 0.57003(19) 0.50625(19) 0.0271(6) Uani 1 1 d . . . . . H107 H 0.909781 0.500115 0.498572 0.033 Uiso 1 1 calc R U . . . B108 B 0.7780(2) 0.61785(17) 0.43338(17) 0.0221(5) Uani 1 1 d . . . . . H108 H 0.794443 0.582607 0.374920 0.026 Uiso 1 1 calc R U . . . B109 B 0.7434(2) 0.73571(18) 0.43115(18) 0.0252(6) Uani 1 1 d . . . . . H109 H 0.735479 0.777850 0.371502 0.030 Uiso 1 1 calc R U . . . B110 B 0.7954(2) 0.75724(19) 0.5009(2) 0.0305(7) Uani 1 1 d . . . . . H110 H 0.821569 0.813260 0.487313 0.037 Uiso 1 1 calc R U . . . B111 B 0.8614(2) 0.65229(19) 0.5463(2) 0.0330(7) Uani 1 1 d . . . . . H111 H 0.931345 0.637785 0.563819 0.040 Uiso 1 1 calc R U . . . B112 B 0.8679(2) 0.6582(2) 0.4376(2) 0.0343(7) Uani 1 1 d . . . . . H112 H 0.943117 0.648496 0.382186 0.041 Uiso 1 1 calc R U . . . C101 C 0.6513(2) 0.68459(16) 0.59845(16) 0.0267(5) Uani 1 1 d . . . . . C102 C 0.76580(19) 0.61430(15) 0.60158(16) 0.0247(5) Uani 1 1 d . . . . . C103 C 0.81723(17) 0.33184(15) 0.55274(14) 0.0186(5) Uani 1 1 d . . . . . C104 C 0.85547(18) 0.34162(16) 0.46226(14) 0.0236(5) Uani 1 1 d . . . . . H10B H 0.820956 0.395629 0.434972 0.028 Uiso 1 1 calc R U . . . C105 C 0.94323(19) 0.27305(17) 0.41238(15) 0.0283(6) Uani 1 1 d . . . . . H10C H 0.967733 0.279460 0.350884 0.034 Uiso 1 1 calc R U . . . C106 C 0.99549(18) 0.19506(17) 0.45188(17) 0.0287(6) Uani 1 1 d . . . . . H10D H 1.056933 0.148791 0.417517 0.034 Uiso 1 1 calc R U . . . C107 C 0.95833(18) 0.18431(16) 0.54157(16) 0.0265(5) Uani 1 1 d . . . . . H10E H 0.994484 0.130675 0.568351 0.032 Uiso 1 1 calc R U . . . C108 C 0.86838(17) 0.25170(15) 0.59241(15) 0.0207(5) Uani 1 1 d . . . . . H10F H 0.841790 0.243482 0.653593 0.025 Uiso 1 1 calc R U . . . C109 C 0.59335(17) 0.39339(14) 0.64552(14) 0.0170(4) Uani 1 1 d . . . . . C110 C 0.52281(18) 0.43420(15) 0.60028(15) 0.0217(5) Uani 1 1 d . . . . . H11B H 0.532784 0.477212 0.555464 0.026 Uiso 1 1 calc R U . . . C111 C 0.43795(17) 0.41165(16) 0.62109(15) 0.0230(5) Uani 1 1 d . . . . . H11C H 0.390859 0.438264 0.589689 0.028 Uiso 1 1 calc R U . . . C112 C 0.42256(18) 0.35025(15) 0.68775(15) 0.0238(5) Uani 1 1 d . . . . . H11D H 0.363980 0.335750 0.702683 0.029 Uiso 1 1 calc R U . . . C113 C 0.49240(18) 0.30965(15) 0.73303(15) 0.0230(5) Uani 1 1 d . . . . . H113 H 0.481443 0.267541 0.778579 0.028 Uiso 1 1 calc R U . . . C114 C 0.57816(17) 0.33081(14) 0.71150(14) 0.0198(5) Uani 1 1 d . . . . . H114 H 0.626338 0.302565 0.741818 0.024 Uiso 1 1 calc R U . . . C115 C 0.72434(17) 0.43019(14) 0.71076(14) 0.0164(5) Uani 1 1 d . . . . . C116 C 0.63795(18) 0.47856(15) 0.78140(15) 0.0212(5) Uani 1 1 d . . . . . H116 H 0.568612 0.497687 0.781747 0.025 Uiso 1 1 calc R U . . . C117 C 0.6534(2) 0.49851(17) 0.85059(16) 0.0272(6) Uani 1 1 d . . . . . H117 H 0.594576 0.531025 0.898254 0.033 Uiso 1 1 calc R U . . . C118 C 0.75452(19) 0.47112(16) 0.85051(15) 0.0255(5) Uani 1 1 d . . . . . H118 H 0.764761 0.484989 0.898024 0.031 Uiso 1 1 calc R U . . . C119 C 0.84019(19) 0.42373(16) 0.78131(16) 0.0239(5) Uani 1 1 d . . . . . H119 H 0.909248 0.404635 0.781606 0.029 Uiso 1 1 calc R U . . . C120 C 0.82571(18) 0.40387(15) 0.71125(15) 0.0202(5) Uani 1 1 d . . . . . H120 H 0.885004 0.372237 0.663412 0.024 Uiso 1 1 calc R U . . . H101 H 0.581(2) 0.6870(18) 0.6589(18) 0.033(7) Uiso 1 1 d . . . . . H102 H 0.771(2) 0.5814(19) 0.6496(18) 0.039(8) Uiso 1 1 d . . . . . P3 P 0.73637(4) 0.74324(3) 0.92592(4) 0.01469(19) Uani 1 1 d . . . . . N3 N 0.72759(15) 0.82229(12) 0.85875(12) 0.0208(4) Uani 1 1 d . . . . . B203 B 0.74562(19) 0.89948(16) 0.83767(15) 0.0167(5) Uani 1 1 d . . . . . B204 B 0.64628(19) 1.01148(16) 0.83248(16) 0.0179(5) Uani 1 1 d . . . . . H204 H 0.566367 1.018276 0.840339 0.021 Uiso 1 1 calc R U . . . B205 B 0.6594(2) 1.09536(17) 0.87346(18) 0.0222(6) Uani 1 1 d . . . . . H205 H 0.589067 1.155860 0.906792 0.027 Uiso 1 1 calc R U . . . B206 B 0.7692(2) 1.04266(18) 0.90908(18) 0.0241(6) Uani 1 1 d . . . . . H206 H 0.772021 1.067032 0.965810 0.029 Uiso 1 1 calc R U . . . B207 B 0.86839(19) 0.91133(17) 0.77569(16) 0.0191(5) Uani 1 1 d . . . . . H207 H 0.939262 0.849919 0.744913 0.023 Uiso 1 1 calc R U . . . B208 B 0.75978(18) 0.96399(16) 0.73946(16) 0.0171(5) Uani 1 1 d . . . . . H208 H 0.757220 0.939417 0.682701 0.020 Uiso 1 1 calc R U . . . B209 B 0.7053(2) 1.08072(17) 0.75996(17) 0.0215(5) Uani 1 1 d . . . . . H209 H 0.665984 1.132311 0.716957 0.026 Uiso 1 1 calc R U . . . B210 B 0.7815(2) 1.10035(18) 0.80775(18) 0.0241(6) Uani 1 1 d . . . . . H210 H 0.792761 1.164262 0.796611 0.029 Uiso 1 1 calc R U . . . B211 B 0.8832(2) 0.99422(18) 0.81681(18) 0.0233(6) Uani 1 1 d . . . . . H211 H 0.962070 0.986948 0.812437 0.028 Uiso 1 1 calc R U . . . B212 B 0.8434(2) 1.01882(17) 0.72478(17) 0.0216(5) Uani 1 1 d . . . . . H212 H 0.895952 1.029360 0.658572 0.026 Uiso 1 1 calc R U . . . C201 C 0.69257(18) 0.98838(15) 0.91480(15) 0.0209(5) Uani 1 1 d . . . . . C202 C 0.81757(18) 0.93192(15) 0.88284(15) 0.0206(5) Uani 1 1 d . . . . . C203 C 0.85004(17) 0.64091(14) 0.88047(14) 0.0169(4) Uani 1 1 d . . . . . C204 C 0.89887(17) 0.63664(15) 0.79075(14) 0.0209(5) Uani 1 1 d . . . . . H20A H 0.872094 0.686091 0.755132 0.025 Uiso 1 1 calc R U . . . C205 C 0.98683(18) 0.56018(16) 0.75295(15) 0.0244(5) Uani 1 1 d . . . . . H20B H 1.019680 0.557066 0.691570 0.029 Uiso 1 1 calc R U . . . C206 C 1.02650(18) 0.48837(16) 0.80523(15) 0.0240(5) Uani 1 1 d . . . . . H20C H 1.087518 0.436654 0.779526 0.029 Uiso 1 1 calc R U . . . C207 C 0.97737(17) 0.49178(15) 0.89495(15) 0.0219(5) Uani 1 1 d . . . . . H20D H 1.004441 0.442251 0.930371 0.026 Uiso 1 1 calc R U . . . C208 C 0.88864(17) 0.56763(15) 0.93288(14) 0.0195(5) Uani 1 1 d . . . . . H20E H 0.854334 0.569725 0.994128 0.023 Uiso 1 1 calc R U . . . C209 C 0.62239(16) 0.71807(14) 0.95907(14) 0.0163(4) Uani 1 1 d . . . . . C210 C 0.54902(17) 0.76238(15) 0.91687(14) 0.0197(5) Uani 1 1 d . . . . . H21A H 0.560026 0.804264 0.871077 0.024 Uiso 1 1 calc R U . . . C211 C 0.45995(18) 0.74504(16) 0.94203(15) 0.0220(5) Uani 1 1 d . . . . . H21B H 0.410668 0.774535 0.912853 0.026 Uiso 1 1 calc R U . . . C212 C 0.44305(17) 0.68492(15) 1.00946(15) 0.0208(5) Uani 1 1 d . . . . . H21C H 0.381659 0.673893 1.027072 0.025 Uiso 1 1 calc R U . . . C213 C 0.51604(17) 0.64048(15) 1.05159(15) 0.0200(5) Uani 1 1 d . . . . . H213 H 0.504814 0.598610 1.097338 0.024 Uiso 1 1 calc R U . . . C214 C 0.60503(17) 0.65742(15) 1.02669(14) 0.0189(5) Uani 1 1 d . . . . . H214 H 0.654282 0.627556 1.055856 0.023 Uiso 1 1 calc R U . . . C215 C 0.74470(16) 0.76288(14) 1.02492(14) 0.0159(4) Uani 1 1 d . . . . . C216 C 0.65224(18) 0.81419(15) 1.09006(15) 0.0206(5) Uani 1 1 d . . . . . H216 H 0.585976 0.831736 1.084494 0.025 Uiso 1 1 calc R U . . . C217 C 0.65703(19) 0.83938(16) 1.16238(15) 0.0252(5) Uani 1 1 d . . . . . H217 H 0.594103 0.873816 1.206189 0.030 Uiso 1 1 calc R U . . . C218 C 0.75368(19) 0.81438(16) 1.17096(15) 0.0244(5) Uani 1 1 d . . . . . H218 H 0.756861 0.831527 1.220608 0.029 Uiso 1 1 calc R U . . . C219 C 0.84538(19) 0.76434(16) 1.10677(16) 0.0245(5) Uani 1 1 d . . . . . H219 H 0.911363 0.747215 1.112709 0.029 Uiso 1 1 calc R U . . . C220 C 0.84163(17) 0.73905(15) 1.03388(14) 0.0189(5) Uani 1 1 d . . . . . H220 H 0.904994 0.705467 0.989929 0.023 Uiso 1 1 calc R U . . . H201 H 0.650(2) 0.9772(18) 0.9731(18) 0.031(7) Uiso 1 1 d . . . . . H202 H 0.841(2) 0.8874(18) 0.9248(17) 0.031(7) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0174(3) 0.0194(3) 0.0149(3) 0.0000(2) -0.0054(2) -0.0111(2) N1 0.0315(12) 0.0272(10) 0.0246(10) 0.0068(8) -0.0159(9) -0.0198(9) B3 0.0209(13) 0.0226(13) 0.0182(12) -0.0012(10) -0.0059(10) -0.0116(11) B4 0.0184(13) 0.0224(12) 0.0183(12) -0.0055(10) -0.0043(10) -0.0084(10) B5 0.0213(14) 0.0211(13) 0.0243(13) -0.0049(10) -0.0094(11) -0.0076(10) B6 0.0256(14) 0.0246(13) 0.0248(13) -0.0010(10) -0.0111(11) -0.0143(11) B7 0.0156(13) 0.0221(12) 0.0237(13) -0.0013(10) -0.0070(10) -0.0077(10) B8 0.0139(12) 0.0197(12) 0.0167(11) -0.0015(9) -0.0046(9) -0.0071(10) B9 0.0245(15) 0.0178(12) 0.0222(12) 0.0003(10) -0.0099(11) -0.0084(11) B10 0.0266(15) 0.0231(13) 0.0259(13) 0.0019(10) -0.0119(11) -0.0143(11) B11 0.0191(13) 0.0247(13) 0.0284(14) 0.0022(11) -0.0098(11) -0.0133(11) B12 0.0204(14) 0.0271(13) 0.0202(12) 0.0009(10) -0.0045(10) -0.0144(11) C1 0.0215(12) 0.0273(12) 0.0158(11) -0.0033(9) -0.0033(9) -0.0141(10) C2 0.0247(13) 0.0266(12) 0.0244(12) 0.0005(10) -0.0095(10) -0.0149(10) C3 0.0184(12) 0.0266(12) 0.0211(11) -0.0053(9) -0.0041(9) -0.0140(9) C4 0.0278(14) 0.0344(13) 0.0225(12) -0.0057(10) -0.0027(10) -0.0201(11) C5 0.0303(15) 0.0471(16) 0.0248(13) -0.0160(12) 0.0046(11) -0.0247(13) C6 0.0202(13) 0.0353(14) 0.0358(14) -0.0207(11) 0.0006(10) -0.0111(10) C7 0.0230(13) 0.0286(13) 0.0369(14) -0.0086(11) -0.0104(11) -0.0085(10) C8 0.0191(12) 0.0271(12) 0.0219(11) -0.0055(9) -0.0042(9) -0.0109(9) C9 0.0162(11) 0.0181(10) 0.0167(10) -0.0038(8) -0.0036(8) -0.0080(9) C10 0.0230(12) 0.0209(11) 0.0190(11) 0.0006(8) -0.0100(9) -0.0110(9) C11 0.0196(12) 0.0241(11) 0.0208(11) -0.0041(9) -0.0084(9) -0.0096(9) C12 0.0177(12) 0.0243(11) 0.0228(11) -0.0045(9) -0.0055(9) -0.0113(9) C13 0.0208(12) 0.0205(11) 0.0218(11) 0.0019(9) -0.0071(9) -0.0112(9) C14 0.0175(11) 0.0201(11) 0.0209(11) -0.0004(9) -0.0076(9) -0.0076(9) C15 0.0191(12) 0.0182(10) 0.0168(10) -0.0001(8) -0.0054(9) -0.0107(9) C16 0.0175(12) 0.0242(12) 0.0219(11) -0.0023(9) -0.0061(9) -0.0104(9) C17 0.0224(13) 0.0295(12) 0.0223(12) -0.0082(10) -0.0019(10) -0.0113(10) C18 0.0313(14) 0.0326(13) 0.0210(12) -0.0050(10) -0.0105(10) -0.0170(11) C19 0.0257(14) 0.0318(13) 0.0307(13) -0.0037(10) -0.0142(10) -0.0120(10) C20 0.0192(12) 0.0247(11) 0.0228(12) -0.0057(9) -0.0089(9) -0.0078(9) P2 0.0180(3) 0.0171(3) 0.0149(3) -0.0005(2) -0.0061(2) -0.0092(2) N2 0.0250(11) 0.0221(10) 0.0238(10) 0.0028(8) -0.0130(8) -0.0126(8) B103 0.0214(14) 0.0194(12) 0.0224(12) 0.0004(10) -0.0109(10) -0.0087(10) B104 0.0189(13) 0.0168(11) 0.0167(12) -0.0015(9) -0.0065(10) -0.0068(10) B105 0.0266(15) 0.0183(12) 0.0250(13) 0.0003(10) -0.0139(11) -0.0088(11) B106 0.0350(17) 0.0210(13) 0.0345(15) 0.0022(11) -0.0227(13) -0.0132(12) B107 0.0186(14) 0.0286(14) 0.0392(16) 0.0007(12) -0.0129(12) -0.0121(11) B108 0.0160(13) 0.0222(13) 0.0224(13) -0.0034(10) 0.0006(10) -0.0081(10) B109 0.0288(16) 0.0239(13) 0.0238(13) 0.0017(10) -0.0061(11) -0.0150(11) B110 0.0296(16) 0.0275(14) 0.0445(17) 0.0047(13) -0.0166(13) -0.0191(12) B111 0.0262(16) 0.0280(15) 0.055(2) 0.0020(13) -0.0213(14) -0.0153(12) B112 0.0220(15) 0.0342(16) 0.0439(18) -0.0036(13) -0.0013(13) -0.0166(12) C101 0.0379(15) 0.0215(12) 0.0286(13) 0.0016(10) -0.0194(11) -0.0129(11) C102 0.0333(15) 0.0208(11) 0.0316(13) 0.0045(10) -0.0223(11) -0.0134(10) C103 0.0200(12) 0.0204(11) 0.0184(11) -0.0033(9) -0.0042(9) -0.0118(9) C104 0.0281(13) 0.0269(12) 0.0190(11) -0.0024(9) -0.0043(9) -0.0166(10) C105 0.0338(15) 0.0350(13) 0.0189(11) -0.0072(10) 0.0008(10) -0.0223(11) C106 0.0188(12) 0.0312(13) 0.0349(14) -0.0159(11) 0.0013(10) -0.0122(10) C107 0.0215(13) 0.0236(12) 0.0350(13) -0.0082(10) -0.0083(10) -0.0079(10) C108 0.0189(12) 0.0227(11) 0.0205(11) -0.0034(9) -0.0043(9) -0.0095(9) C109 0.0175(11) 0.0170(10) 0.0171(10) -0.0037(8) -0.0052(8) -0.0068(9) C110 0.0248(12) 0.0236(11) 0.0213(11) -0.0015(9) -0.0105(9) -0.0113(9) C111 0.0220(12) 0.0275(12) 0.0241(12) -0.0057(9) -0.0106(10) -0.0098(10) C112 0.0189(12) 0.0269(12) 0.0282(12) -0.0077(10) -0.0048(9) -0.0119(10) C113 0.0225(12) 0.0222(11) 0.0230(11) -0.0014(9) -0.0042(9) -0.0108(10) C114 0.0179(12) 0.0184(11) 0.0218(11) -0.0029(9) -0.0061(9) -0.0061(9) C115 0.0199(12) 0.0160(10) 0.0153(10) -0.0011(8) -0.0053(9) -0.0093(9) C116 0.0182(12) 0.0241(11) 0.0229(11) -0.0046(9) -0.0063(9) -0.0093(9) C117 0.0268(14) 0.0320(13) 0.0219(12) -0.0111(10) -0.0020(10) -0.0127(11) C118 0.0349(15) 0.0302(13) 0.0201(11) -0.0034(10) -0.0120(10) -0.0174(11) C119 0.0241(13) 0.0248(12) 0.0295(13) -0.0016(10) -0.0140(10) -0.0111(10) C120 0.0199(12) 0.0217(11) 0.0208(11) -0.0012(9) -0.0083(9) -0.0087(9) P3 0.0154(3) 0.0164(3) 0.0145(3) -0.0008(2) -0.0052(2) -0.0082(2) N3 0.0279(11) 0.0221(10) 0.0203(9) 0.0025(8) -0.0118(8) -0.0149(8) B203 0.0166(12) 0.0178(12) 0.0166(11) -0.0011(9) -0.0057(9) -0.0074(10) B204 0.0139(12) 0.0195(12) 0.0200(12) -0.0039(9) -0.0060(10) -0.0051(10) B205 0.0215(14) 0.0192(12) 0.0265(13) -0.0066(10) -0.0080(11) -0.0068(10) B206 0.0273(15) 0.0246(13) 0.0285(14) -0.0024(11) -0.0123(11) -0.0144(11) B207 0.0142(12) 0.0212(12) 0.0216(12) -0.0008(10) -0.0060(10) -0.0069(10) B208 0.0147(12) 0.0185(11) 0.0179(11) -0.0015(9) -0.0056(9) -0.0063(9) B209 0.0231(15) 0.0168(12) 0.0258(13) 0.0001(10) -0.0106(11) -0.0078(10) B210 0.0271(15) 0.0212(13) 0.0312(14) 0.0007(11) -0.0126(12) -0.0142(11) B211 0.0213(14) 0.0252(13) 0.0291(14) 0.0018(11) -0.0104(11) -0.0139(11) B212 0.0200(14) 0.0235(13) 0.0223(13) 0.0022(10) -0.0053(10) -0.0125(11) C201 0.0228(12) 0.0250(12) 0.0183(11) -0.0034(9) -0.0055(9) -0.0131(10) C202 0.0210(12) 0.0227(11) 0.0235(12) 0.0002(9) -0.0104(9) -0.0115(9) C203 0.0148(11) 0.0199(11) 0.0190(11) -0.0019(8) -0.0047(8) -0.0101(9) C204 0.0192(12) 0.0243(11) 0.0201(11) -0.0016(9) -0.0047(9) -0.0112(9) C205 0.0225(13) 0.0310(13) 0.0185(11) -0.0066(9) -0.0012(9) -0.0127(10) C206 0.0185(12) 0.0229(11) 0.0278(12) -0.0086(9) -0.0037(9) -0.0067(9) C207 0.0181(12) 0.0204(11) 0.0280(12) -0.0006(9) -0.0092(9) -0.0075(9) C208 0.0195(12) 0.0234(11) 0.0185(11) -0.0018(9) -0.0054(9) -0.0116(9) C209 0.0141(11) 0.0173(10) 0.0180(11) -0.0043(8) -0.0047(8) -0.0061(8) C210 0.0216(12) 0.0211(11) 0.0193(11) 0.0001(9) -0.0087(9) -0.0101(9) C211 0.0199(12) 0.0272(12) 0.0231(11) -0.0040(9) -0.0099(9) -0.0099(9) C212 0.0178(11) 0.0228(11) 0.0238(11) -0.0055(9) -0.0051(9) -0.0100(9) C213 0.0195(12) 0.0203(11) 0.0217(11) -0.0019(9) -0.0054(9) -0.0103(9) C214 0.0183(11) 0.0197(11) 0.0182(11) -0.0005(8) -0.0058(9) -0.0078(9) C215 0.0184(11) 0.0167(10) 0.0149(10) -0.0009(8) -0.0058(8) -0.0089(9) C216 0.0154(12) 0.0233(11) 0.0220(11) -0.0043(9) -0.0037(9) -0.0079(9) C217 0.0250(13) 0.0266(12) 0.0221(12) -0.0087(9) -0.0028(10) -0.0102(10) C218 0.0348(15) 0.0258(12) 0.0195(11) -0.0042(9) -0.0110(10) -0.0155(10) C219 0.0255(14) 0.0286(12) 0.0265(12) -0.0013(10) -0.0130(10) -0.0133(10) C220 0.0178(12) 0.0216(11) 0.0188(11) -0.0027(9) -0.0058(9) -0.0089(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 P1 C15 114.59(10) . . ? N1 P1 C9 109.20(10) . . ? C15 P1 C9 106.59(10) . . ? N1 P1 C3 113.28(11) . . ? C15 P1 C3 106.24(10) . . ? C9 P1 C3 106.43(10) . . ? B3 N1 P1 139.90(17) . . ? N1 B3 B8 130.3(2) . . ? N1 B3 B4 122.7(2) . . ? B8 B3 B4 59.06(13) . . ? N1 B3 B7 131.0(2) . . ? B8 B3 B7 59.28(13) . . ? B4 B3 B7 103.22(17) . . ? N1 B3 C2 126.5(2) . . ? B8 B3 C2 99.80(16) . . ? B4 B3 C2 96.52(16) . . ? B7 B3 C2 55.80(13) . . ? N1 B3 C1 122.3(2) . . ? B8 B3 C1 98.86(16) . . ? B4 B3 C1 54.55(13) . . ? B7 B3 C1 96.93(16) . . ? C2 B3 C1 52.09(13) . . ? C1 B4 B9 105.23(17) . . ? C1 B4 B8 105.59(17) . . ? B9 B4 B8 60.68(14) . . ? C1 B4 B5 59.29(14) . . ? B9 B4 B5 60.21(14) . . ? B8 B4 B5 109.45(17) . . ? C1 B4 B3 63.25(14) . . ? B9 B4 B3 110.98(18) . . ? B8 B4 B3 59.44(14) . . ? B5 B4 B3 114.29(18) . . ? C1 B5 B4 57.39(13) . . ? C1 B5 B9 103.34(17) . . ? B4 B5 B9 59.64(14) . . ? C1 B5 B6 59.07(14) . . ? B4 B5 B6 107.57(18) . . ? B9 B5 B6 108.22(19) . . ? C1 B5 B10 104.15(18) . . ? B4 B5 B10 108.00(18) . . ? B9 B5 B10 60.76(15) . . ? B6 B5 B10 59.67(14) . . ? C1 B6 C2 55.50(14) . . ? C1 B6 B10 104.23(17) . . ? C2 B6 B10 104.65(19) . . ? C1 B6 B5 58.47(14) . . ? C2 B6 B5 103.65(17) . . ? B10 B6 B5 60.37(15) . . ? C1 B6 B11 103.05(18) . . ? C2 B6 B11 58.58(14) . . ? B10 B6 B11 60.22(15) . . ? B5 B6 B11 107.93(18) . . ? C2 B7 B8 104.68(17) . . ? C2 B7 B12 104.41(18) . . ? B8 B7 B12 60.19(13) . . ? C2 B7 B11 58.82(14) . . ? B8 B7 B11 108.25(17) . . ? B12 B7 B11 59.79(14) . . ? C2 B7 B3 62.45(14) . . ? B8 B7 B3 59.25(13) . . ? B12 B7 B3 109.96(17) . . ? B11 B7 B3 112.72(18) . . ? B4 B8 B3 61.50(14) . . ? B4 B8 B7 106.64(17) . . ? B3 B8 B7 61.47(14) . . ? B4 B8 B9 59.45(14) . . ? B3 B8 B9 111.67(18) . . ? B7 B8 B9 107.48(17) . . ? B4 B8 B12 106.55(17) . . ? B3 B8 B12 111.66(17) . . ? B7 B8 B12 60.02(13) . . ? B9 B8 B12 59.56(14) . . ? B4 B9 B5 60.15(14) . . ? B4 B9 B12 107.42(18) . . ? B5 B9 B12 108.04(18) . . ? B4 B9 B8 59.88(14) . . ? B5 B9 B8 108.76(17) . . ? B12 B9 B8 60.24(14) . . ? B4 B9 B10 107.68(18) . . ? B5 B9 B10 59.84(15) . . ? B12 B9 B10 60.19(15) . . ? B8 B9 B10 108.78(18) . . ? B6 B10 B11 60.17(15) . . ? B6 B10 B5 59.96(14) . . ? B11 B10 B5 107.57(18) . . ? B6 B10 B12 107.86(18) . . ? B11 B10 B12 59.87(15) . . ? B5 B10 B12 106.93(18) . . ? B6 B10 B9 107.37(17) . . ? B11 B10 B9 107.03(18) . . ? B5 B10 B9 59.40(14) . . ? B12 B10 B9 59.24(14) . . ? C2 B11 B6 59.46(14) . . ? C2 B11 B10 104.86(18) . . ? B6 B11 B10 59.62(15) . . ? C2 B11 B12 103.90(17) . . ? B6 B11 B12 107.83(18) . . ? B10 B11 B12 60.38(15) . . ? C2 B11 B7 58.10(13) . . ? B6 B11 B7 108.36(17) . . ? B10 B11 B7 108.46(17) . . ? B12 B11 B7 59.84(14) . . ? B9 B12 B11 107.98(18) . . ? B9 B12 B7 107.80(17) . . ? B11 B12 B7 60.37(14) . . ? B9 B12 B8 60.20(14) . . ? B11 B12 B8 108.39(17) . . ? B7 B12 B8 59.79(13) . . ? B9 B12 B10 60.57(14) . . ? B11 B12 B10 59.74(14) . . ? B7 B12 B10 108.38(17) . . ? B8 B12 B10 109.05(18) . . ? C2 C1 B4 112.06(17) . . ? C2 C1 B5 112.76(17) . . ? B4 C1 B5 63.32(14) . . ? C2 C1 B6 62.86(14) . . ? B4 C1 B6 115.28(18) . . ? B5 C1 B6 62.46(14) . . ? C2 C1 B3 63.88(14) . . ? B4 C1 B3 62.20(14) . . ? B5 C1 B3 116.79(17) . . ? B6 C1 B3 118.80(18) . . ? C1 C2 B7 110.99(18) . . ? C1 C2 B11 110.62(18) . . ? B7 C2 B11 63.08(14) . . ? C1 C2 B6 61.64(14) . . ? B7 C2 B6 114.52(18) . . ? B11 C2 B6 61.95(15) . . ? C1 C2 B3 64.03(14) . . ? B7 C2 B3 61.75(14) . . ? B11 C2 B3 115.69(17) . . ? B6 C2 B3 117.89(18) . . ? C4 C3 C8 119.6(2) . . ? C4 C3 P1 118.15(18) . . ? C8 C3 P1 122.26(17) . . ? C3 C4 C5 119.7(2) . . ? C6 C5 C4 120.4(2) . . ? C5 C6 C7 120.1(2) . . ? C8 C7 C6 120.2(2) . . ? C7 C8 C3 120.1(2) . . ? C14 C9 C10 119.98(19) . . ? C14 C9 P1 121.79(16) . . ? C10 C9 P1 118.21(16) . . ? C11 C10 C9 119.7(2) . . ? C12 C11 C10 120.1(2) . . ? C11 C12 C13 120.3(2) . . ? C14 C13 C12 120.0(2) . . ? C9 C14 C13 120.0(2) . . ? C20 C15 C16 118.9(2) . . ? C20 C15 P1 122.44(17) . . ? C16 C15 P1 118.08(17) . . ? C17 C16 C15 120.8(2) . . ? C16 C17 C18 119.8(2) . . ? C19 C18 C17 120.1(2) . . ? C18 C19 C20 120.4(2) . . ? C19 C20 C15 120.1(2) . . ? N2 P2 C115 113.52(10) . . ? N2 P2 C109 108.13(9) . . ? C115 P2 C109 107.83(10) . . ? N2 P2 C103 114.24(10) . . ? C115 P2 C103 106.10(10) . . ? C109 P2 C103 106.64(10) . . ? B103 N2 P2 135.55(16) . . ? N2 B103 B108 131.1(2) . . ? N2 B103 B107 128.9(2) . . ? B108 B103 B107 58.77(15) . . ? N2 B103 B104 125.68(19) . . ? B108 B103 B104 59.56(14) . . ? B107 B103 B104 102.67(17) . . ? N2 B103 C102 124.83(19) . . ? B108 B103 C102 98.72(17) . . ? B107 B103 C102 53.83(14) . . ? B104 B103 C102 97.08(16) . . ? N2 B103 C101 122.8(2) . . ? B108 B103 C101 100.21(17) . . ? B107 B103 C101 96.11(17) . . ? B104 B103 C101 55.83(13) . . ? C102 B103 C101 52.53(13) . . ? C101 B104 B109 104.91(18) . . ? C101 B104 B105 58.71(13) . . ? B109 B104 B105 59.92(14) . . ? C101 B104 B108 105.23(17) . . ? B109 B104 B108 60.35(14) . . ? B105 B104 B108 108.34(18) . . ? C101 B104 B103 62.85(14) . . ? B109 B104 B103 110.33(18) . . ? B105 B104 B103 112.82(17) . . ? B108 B104 B103 59.33(14) . . ? C101 B105 B109 104.77(18) . . ? C101 B105 B106 59.89(14) . . ? B109 B105 B106 108.05(19) . . ? C101 B105 B104 58.48(13) . . ? B109 B105 B104 59.96(14) . . ? B106 B105 B104 108.73(17) . . ? C101 B105 B110 105.40(18) . . ? B109 B105 B110 60.59(16) . . ? B106 B105 B110 59.36(16) . . ? B104 B105 B110 108.66(19) . . ? C102 B106 C101 55.84(13) . . ? C102 B106 B110 104.1(2) . . ? C101 B106 B110 104.97(18) . . ? C102 B106 B111 58.43(15) . . ? C101 B106 B111 104.23(19) . . ? B110 B106 B111 60.48(17) . . ? C102 B106 B105 102.66(17) . . ? C101 B106 B105 58.14(13) . . ? B110 B106 B105 60.55(15) . . ? B111 B106 B105 108.2(2) . . ? C102 B107 B112 106.3(2) . . ? C102 B107 B108 106.98(19) . . ? B112 B107 B108 61.45(16) . . ? C102 B107 B111 59.98(16) . . ? B112 B107 B111 60.36(17) . . ? B108 B107 B111 110.8(2) . . ? C102 B107 B103 63.81(15) . . ? B112 B107 B103 112.10(19) . . ? B108 B107 B103 59.79(14) . . ? B111 B107 B103 115.6(2) . . ? B107 B108 B103 61.44(15) . . ? B107 B108 B104 105.77(18) . . ? B103 B108 B104 61.12(14) . . ? B107 B108 B109 106.09(19) . . ? B103 B108 B109 111.30(18) . . ? B104 B108 B109 59.72(14) . . ? B107 B108 B112 59.14(15) . . ? B103 B108 B112 111.5(2) . . ? B104 B108 B112 107.12(19) . . ? B109 B108 B112 59.74(15) . . ? B105 B109 B104 60.12(14) . . ? B105 B109 B112 107.38(19) . . ? B104 B109 B112 107.71(19) . . ? B105 B109 B108 108.17(18) . . ? B104 B109 B108 59.94(14) . . ? B112 B109 B108 60.29(15) . . ? B105 B109 B110 59.95(16) . . ? B104 B109 B110 108.27(19) . . ? B112 B109 B110 59.77(16) . . ? B108 B109 B110 108.60(19) . . ? B106 B110 B111 59.94(17) . . ? B106 B110 B112 107.4(2) . . ? B111 B110 B112 59.39(17) . . ? B106 B110 B105 60.09(15) . . ? B111 B110 B105 107.38(19) . . ? B112 B110 B105 106.98(18) . . ? B106 B110 B109 107.73(18) . . ? B111 B110 B109 107.25(19) . . ? B112 B110 B109 59.77(17) . . ? B105 B110 B109 59.46(15) . . ? C102 B111 B107 56.70(15) . . ? C102 B111 B112 103.24(18) . . ? B107 B111 B112 59.65(16) . . ? C102 B111 B106 59.32(15) . . ? B107 B111 B106 106.81(19) . . ? B112 B111 B106 108.0(2) . . ? C102 B111 B110 104.14(19) . . ? B107 B111 B110 107.2(2) . . ? B112 B111 B110 60.43(17) . . ? B106 B111 B110 59.58(17) . . ? B107 B112 B111 59.98(16) . . ? B107 B112 B109 106.47(19) . . ? B111 B112 B109 108.4(2) . . ? B107 B112 B110 107.3(2) . . ? B111 B112 B110 60.18(17) . . ? B109 B112 B110 60.46(16) . . ? B107 B112 B108 59.41(15) . . ? B111 B112 B108 108.82(19) . . ? B109 B112 B108 59.97(15) . . ? B110 B112 B108 108.89(19) . . ? C102 C101 B104 110.05(19) . . ? C102 C101 B105 110.12(19) . . ? B104 C101 B105 62.82(14) . . ? C102 C101 B106 61.43(14) . . ? B104 C101 B106 114.00(19) . . ? B105 C101 B106 61.98(14) . . ? C102 C101 B103 63.57(14) . . ? B104 C101 B103 61.33(14) . . ? B105 C101 B103 114.97(18) . . ? B106 C101 B103 117.17(19) . . ? C101 C102 B107 111.96(19) . . ? C101 C102 B111 112.89(19) . . ? B107 C102 B111 63.32(16) . . ? C101 C102 B106 62.73(15) . . ? B107 C102 B106 114.65(19) . . ? B111 C102 B106 62.25(16) . . ? C101 C102 B103 63.90(14) . . ? B107 C102 B103 62.36(14) . . ? B111 C102 B103 117.19(19) . . ? B106 C102 B103 118.56(17) . . ? C104 C103 C108 119.4(2) . . ? C104 C103 P2 117.85(17) . . ? C108 C103 P2 122.71(16) . . ? C105 C104 C103 120.3(2) . . ? C104 C105 C106 120.1(2) . . ? C105 C106 C107 120.2(2) . . ? C106 C107 C108 120.3(2) . . ? C107 C108 C103 119.6(2) . . ? C114 C109 C110 119.9(2) . . ? C114 C109 P2 122.64(16) . . ? C110 C109 P2 117.47(16) . . ? C111 C110 C109 120.0(2) . . ? C112 C111 C110 119.8(2) . . ? C111 C112 C113 120.5(2) . . ? C114 C113 C112 120.0(2) . . ? C113 C114 C109 120.0(2) . . ? C120 C115 C116 118.7(2) . . ? C120 C115 P2 121.31(17) . . ? C116 C115 P2 118.70(17) . . ? C117 C116 C115 120.3(2) . . ? C116 C117 C118 120.3(2) . . ? C119 C118 C117 120.0(2) . . ? C118 C119 C120 120.3(2) . . ? C119 C120 C115 120.4(2) . . ? N3 P3 C215 115.13(10) . . ? N3 P3 C209 110.35(10) . . ? C215 P3 C209 105.77(9) . . ? N3 P3 C203 111.81(10) . . ? C215 P3 C203 106.75(10) . . ? C209 P3 C203 106.50(10) . . ? B203 N3 P3 141.13(17) . . ? N3 B203 B208 130.52(19) . . ? N3 B203 B204 124.8(2) . . ? B208 B203 B204 59.45(13) . . ? N3 B203 B207 128.9(2) . . ? B208 B203 B207 58.88(13) . . ? B204 B203 B207 103.22(16) . . ? N3 B203 C201 123.71(19) . . ? B208 B203 C201 99.17(16) . . ? B204 B203 C201 55.09(12) . . ? B207 B203 C201 96.44(15) . . ? N3 B203 C202 125.91(19) . . ? B208 B203 C202 98.83(15) . . ? B204 B203 C202 96.59(15) . . ? B207 B203 C202 54.91(12) . . ? C201 B203 C202 51.98(12) . . ? C201 B204 B209 104.45(17) . . ? C201 B204 B205 58.95(14) . . ? B209 B204 B205 59.84(14) . . ? C201 B204 B208 104.75(17) . . ? B209 B204 B208 60.16(14) . . ? B205 B204 B208 108.41(17) . . ? C201 B204 B203 62.89(14) . . ? B209 B204 B203 110.21(17) . . ? B205 B204 B203 113.43(17) . . ? B208 B204 B203 59.25(13) . . ? C201 B205 B209 103.66(17) . . ? C201 B205 B210 104.51(18) . . ? B209 B205 B210 60.77(15) . . ? C201 B205 B204 57.82(13) . . ? B209 B205 B204 59.94(14) . . ? B210 B205 B204 108.71(18) . . ? C201 B205 B206 59.34(14) . . ? B209 B205 B206 108.24(19) . . ? B210 B205 B206 59.62(15) . . ? B204 B205 B206 108.36(18) . . ? C202 B206 C201 55.42(14) . . ? C202 B206 B210 103.99(19) . . ? C201 B206 B210 104.07(18) . . ? C202 B206 B205 102.83(17) . . ? C201 B206 B205 58.22(14) . . ? B210 B206 B205 60.14(15) . . ? C202 B206 B211 58.23(14) . . ? C201 B206 B211 103.07(18) . . ? B210 B206 B211 60.29(15) . . ? B205 B206 B211 107.64(19) . . ? C202 B207 B208 105.03(17) . . ? C202 B207 B212 104.57(17) . . ? B208 B207 B212 60.61(14) . . ? C202 B207 B211 58.92(14) . . ? B208 B207 B211 109.06(17) . . ? B212 B207 B211 60.00(14) . . ? C202 B207 B203 62.85(13) . . ? B208 B207 B203 59.31(13) . . ? B212 B207 B203 110.53(17) . . ? B211 B207 B203 113.55(18) . . ? B207 B208 B203 61.82(13) . . ? B207 B208 B209 107.03(17) . . ? B203 B208 B209 111.53(17) . . ? B207 B208 B204 106.78(17) . . ? B203 B208 B204 61.31(14) . . ? B209 B208 B204 59.68(14) . . ? B207 B208 B212 59.77(13) . . ? B203 B208 B212 111.92(17) . . ? B209 B208 B212 59.54(14) . . ? B204 B208 B212 107.04(17) . . ? B205 B209 B212 108.02(18) . . ? B205 B209 B204 60.22(14) . . ? B212 B209 B204 108.10(17) . . ? B205 B209 B208 108.71(17) . . ? B212 B209 B208 60.40(13) . . ? B204 B209 B208 60.16(13) . . ? B205 B209 B210 59.79(15) . . ? B212 B209 B210 60.25(14) . . ? B204 B209 B210 108.16(18) . . ? B208 B209 B210 108.95(17) . . ? B206 B210 B205 60.23(15) . . ? B206 B210 B211 60.19(15) . . ? B205 B210 B211 107.63(18) . . ? B206 B210 B212 107.87(18) . . ? B205 B210 B212 106.95(17) . . ? B211 B210 B212 59.64(15) . . ? B206 B210 B209 107.68(17) . . ? B205 B210 B209 59.44(14) . . ? B211 B210 B209 106.89(18) . . ? B212 B210 B209 59.25(15) . . ? C202 B211 B212 103.53(17) . . ? C202 B211 B207 57.77(13) . . ? B212 B211 B207 59.79(14) . . ? C202 B211 B206 59.26(14) . . ? B212 B211 B206 107.95(18) . . ? B207 B211 B206 108.06(17) . . ? C202 B211 B210 104.17(18) . . ? B212 B211 B210 60.41(15) . . ? B207 B211 B210 108.06(18) . . ? B206 B211 B210 59.52(15) . . ? B209 B212 B207 107.33(16) . . ? B209 B212 B211 108.13(18) . . ? B207 B212 B211 60.20(14) . . ? B209 B212 B208 60.06(14) . . ? B207 B212 B208 59.62(13) . . ? B211 B212 B208 108.43(16) . . ? B209 B212 B210 60.50(14) . . ? B207 B212 B210 108.03(17) . . ? B211 B212 B210 59.95(15) . . ? B208 B212 B210 108.89(17) . . ? C202 C201 B204 111.69(17) . . ? C202 C201 B205 111.62(17) . . ? B204 C201 B205 63.23(14) . . ? C202 C201 B206 62.25(14) . . ? B204 C201 B206 115.43(18) . . ? B205 C201 B206 62.44(15) . . ? C202 C201 B203 64.11(13) . . ? B204 C201 B203 62.02(13) . . ? B205 C201 B203 116.29(17) . . ? B206 C201 B203 118.76(18) . . ? C201 C202 B207 111.71(17) . . ? C201 C202 B211 112.02(18) . . ? B207 C202 B211 63.31(14) . . ? C201 C202 B206 62.33(14) . . ? B207 C202 B206 115.33(18) . . ? B211 C202 B206 62.51(15) . . ? C201 C202 B203 63.91(13) . . ? B207 C202 B203 62.24(13) . . ? B211 C202 B203 116.73(17) . . ? B206 C202 B203 118.65(17) . . ? C204 C203 C208 119.9(2) . . ? C204 C203 P3 118.03(17) . . ? C208 C203 P3 122.04(16) . . ? C203 C204 C205 120.2(2) . . ? C206 C205 C204 119.8(2) . . ? C205 C206 C207 120.3(2) . . ? C208 C207 C206 120.0(2) . . ? C207 C208 C203 119.7(2) . . ? C214 C209 C210 119.56(19) . . ? C214 C209 P3 121.50(16) . . ? C210 C209 P3 118.92(16) . . ? C211 C210 C209 120.0(2) . . ? C212 C211 C210 120.1(2) . . ? C211 C212 C213 120.1(2) . . ? C214 C213 C212 120.0(2) . . ? C213 C214 C209 120.2(2) . . ? C220 C215 C216 118.7(2) . . ? C220 C215 P3 121.68(17) . . ? C216 C215 P3 119.04(17) . . ? C217 C216 C215 120.5(2) . . ? C216 C217 C218 120.2(2) . . ? C219 C218 C217 119.7(2) . . ? C218 C219 C220 120.6(2) . . ? C219 C220 C215 120.2(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 N1 1.5543(18) . ? P1 C15 1.805(2) . ? P1 C9 1.808(2) . ? P1 C3 1.811(2) . ? N1 B3 1.385(3) . ? B3 B8 1.776(3) . ? B3 B4 1.812(4) . ? B3 B7 1.816(3) . ? B3 C2 1.827(3) . ? B3 C1 1.830(3) . ? B4 C1 1.669(3) . ? B4 B9 1.761(3) . ? B4 B8 1.769(3) . ? B4 B5 1.770(3) . ? B5 C1 1.704(3) . ? B5 B9 1.771(4) . ? B5 B6 1.772(4) . ? B5 B10 1.779(4) . ? B6 C1 1.714(3) . ? B6 C2 1.734(3) . ? B6 B10 1.767(4) . ? B6 B11 1.777(4) . ? B7 C2 1.705(3) . ? B7 B8 1.777(3) . ? B7 B12 1.781(3) . ? B7 B11 1.790(3) . ? B8 B9 1.783(3) . ? B8 B12 1.784(3) . ? B9 B12 1.772(4) . ? B9 B10 1.796(4) . ? B10 B11 1.778(4) . ? B10 B12 1.789(4) . ? B11 C2 1.718(3) . ? B11 B12 1.780(3) . ? C1 C2 1.606(3) . ? C3 C4 1.396(3) . ? C3 C8 1.401(3) . ? C4 C5 1.399(4) . ? C5 C6 1.380(4) . ? C6 C7 1.391(3) . ? C7 C8 1.386(3) . ? C9 C14 1.390(3) . ? C9 C10 1.400(3) . ? C10 C11 1.396(3) . ? C11 C12 1.385(3) . ? C12 C13 1.393(3) . ? C13 C14 1.392(3) . ? C15 C20 1.400(3) . ? C15 C16 1.404(3) . ? C16 C17 1.381(3) . ? C17 C18 1.396(3) . ? C18 C19 1.385(3) . ? C19 C20 1.390(3) . ? P2 N2 1.5608(18) . ? P2 C115 1.803(2) . ? P2 C109 1.804(2) . ? P2 C103 1.805(2) . ? N2 B103 1.383(3) . ? B103 B108 1.775(4) . ? B103 B107 1.804(4) . ? B103 B104 1.807(3) . ? B103 C102 1.827(3) . ? B103 C101 1.833(4) . ? B104 C101 1.704(3) . ? B104 B109 1.776(3) . ? B104 B105 1.778(3) . ? B104 B108 1.780(4) . ? B105 C101 1.708(3) . ? B105 B109 1.775(4) . ? B105 B106 1.776(4) . ? B105 B110 1.784(4) . ? B106 C102 1.719(3) . ? B106 C101 1.740(3) . ? B106 B110 1.763(4) . ? B106 B111 1.769(4) . ? B107 C102 1.644(4) . ? B107 B112 1.752(4) . ? B107 B108 1.757(4) . ? B107 B111 1.758(4) . ? B108 B109 1.787(4) . ? B108 B112 1.793(4) . ? B109 B112 1.783(4) . ? B109 B110 1.795(4) . ? B110 B111 1.779(4) . ? B110 B112 1.783(4) . ? B111 C102 1.703(3) . ? B111 B112 1.764(4) . ? C101 C102 1.620(3) . ? C103 C104 1.399(3) . ? C103 C108 1.402(3) . ? C104 C105 1.383(3) . ? C105 C106 1.385(4) . ? C106 C107 1.388(3) . ? C107 C108 1.391(3) . ? C109 C114 1.392(3) . ? C109 C110 1.401(3) . ? C110 C111 1.394(3) . ? C111 C112 1.386(3) . ? C112 C113 1.393(3) . ? C113 C114 1.391(3) . ? C115 C120 1.400(3) . ? C115 C116 1.405(3) . ? C116 C117 1.386(3) . ? C117 C118 1.390(3) . ? C118 C119 1.382(3) . ? C119 C120 1.391(3) . ? P3 N3 1.5532(18) . ? P3 C215 1.805(2) . ? P3 C209 1.809(2) . ? P3 C203 1.818(2) . ? N3 B203 1.383(3) . ? B203 B208 1.778(3) . ? B203 B204 1.815(3) . ? B203 B207 1.822(3) . ? B203 C201 1.829(3) . ? B203 C202 1.832(3) . ? B204 C201 1.685(3) . ? B204 B209 1.773(4) . ? B204 B205 1.778(3) . ? B204 B208 1.781(3) . ? B205 C201 1.706(3) . ? B205 B209 1.771(4) . ? B205 B210 1.777(4) . ? B205 B206 1.779(4) . ? B206 C202 1.725(3) . ? B206 C201 1.726(3) . ? B206 B210 1.768(4) . ? B206 B211 1.780(4) . ? B207 C202 1.685(3) . ? B207 B208 1.770(3) . ? B207 B212 1.772(3) . ? B207 B211 1.780(3) . ? B208 B209 1.781(3) . ? B208 B212 1.787(3) . ? B209 B212 1.772(4) . ? B209 B210 1.795(4) . ? B210 B211 1.782(4) . ? B210 B212 1.790(4) . ? B211 C202 1.706(3) . ? B211 B212 1.776(4) . ? C201 C202 1.605(3) . ? C203 C204 1.390(3) . ? C203 C208 1.399(3) . ? C204 C205 1.391(3) . ? C205 C206 1.389(3) . ? C206 C207 1.390(3) . ? C207 C208 1.390(3) . ? C209 C214 1.393(3) . ? C209 C210 1.400(3) . ? C210 C211 1.392(3) . ? C211 C212 1.384(3) . ? C212 C213 1.395(3) . ? C213 C214 1.387(3) . ? C215 C220 1.402(3) . ? C215 C216 1.406(3) . ? C216 C217 1.387(3) . ? C217 C218 1.391(3) . ? C218 C219 1.387(3) . ? C219 C220 1.389(3) . ?