#------------------------------------------------------------------------------ #$Date: 2019-12-11 11:47:10 +0200 (Wed, 11 Dec 2019) $ #$Revision: 244987 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556495.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_1556495 loop_ _publ_author_name 'Sindlinger, C.P.' 'Lawrence, S.R.' 'Cordes, D.B.' 'Slawin, A.M.Z.' 'Stasch, A.' _publ_section_title ; Methanediide Formation via Hydrogen Elimination in Magnesium versus Aluminium Hydride Complexes of a Sterically Demanding Bis(iminophosphoranyl)methanediide ; _journal_name_full Inorganics _journal_page_first 29 _journal_paper_doi 10.3390/inorganics5020029 _journal_volume 5 _journal_year 2017 _chemical_formula_sum 'C122 H132 Mg2 N4 P4' _chemical_formula_weight 1826.81 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 90.34(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.547(4) _cell_length_b 22.500(5) _cell_length_c 22.000(4) _cell_measurement_reflns_used 69137 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.622 _cell_measurement_theta_min 1.342 _cell_volume 10171(4) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'ADSC quantum 210r' _diffrn_measurement_method '\f scan' _diffrn_radiation_monochromator 'Silicon Double Crystal' _diffrn_radiation_source 'Australian Synchrotron' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.1103 _diffrn_reflns_av_unetI/netI 0.0672 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 68204 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 25.241 _diffrn_reflns_theta_max 28.622 _diffrn_reflns_theta_min 1.342 _exptl_absorpt_coefficient_mu 0.139 _exptl_absorpt_correction_T_max 0.9945 _exptl_absorpt_correction_T_min 0.9903 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'XDS (Kabsch, 1993)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.193 _exptl_crystal_description block _exptl_crystal_F_000 3904 _exptl_crystal_size_max 0.070 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.420 _refine_diff_density_min -0.419 _refine_diff_density_rms 0.076 _refine_ls_extinction_coef 0.00449(19) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 713 _refine_ls_number_reflns 12842 _refine_ls_number_restraints 60 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0894 _refine_ls_R_factor_gt 0.0554 _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^)+(0.0673P)^2^+10.2704P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1248 _refine_ls_wR_factor_ref 0.1406 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 9091 _reflns_number_total 12842 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cmpd2-.cif _cod_data_source_block compound_2- _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1556495 _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 0.990 _shelx_estimated_absorpt_t_max 0.994 _shelx_res_file ; TITL C2c in C2/c CELL 0.71070 20.5474 22.4995 22.0000 90.000 90.338 90.000 ZERR 4.0000 0.0041 0.0045 0.0044 0.000 0.030 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N MG P UNIT 488 528 16 8 16 MERG 2 FMAP 2 GRID PLAN 66 TEMP -173 SIZE 0.07 0.06 0.04 EQIV $1 -X,Y,1/2-Z BOND $H DFIX 1.39 0.007 C50 C51 C51 C52 C52 C53 DFIX 1.39 0.007 C53 C54 C54 C55 C55 C50 DANG 2.43 0.008 C50 C52 C51 C53 C52 C54 DANG 2.43 0.008 C53 C55 C54 C50 C55 C51 FLAT C50 C51 C52 C53 C54 C55 DFIX 1.39 0.007 C60 C61 C61 C62 C62 C63 DFIX 1.39 0.007 C63 C64 C64 C65 C65 C60 DANG 2.43 0.008 C60 C62 C61 C63 C62 C64 DANG 2.43 0.008 C63 C65 C64 C60 C65 C61 FLAT C60 C61 C62 C63 C64 C65 DFIX 1.39 0.007 C70 C71 C71 C72 C72 C73 DFIX 1.39 0.007 C73 C74 C74 C75 C75 C70 DANG 2.43 0.008 C70 C72 C71 C73 C72 C74 DANG 2.43 0.008 C73 C75 C74 C70 C75 C71 FLAT C70 C71 C72 C73 C74 C75 DFIX 1.39 0.007 C80 C81 C81 C82 C82 C83 DFIX 1.39 0.007 C83 C84 C84 C85 C85 C80 DANG 2.43 0.008 C80 C82 C81 C83 C82 C84 DANG 2.43 0.008 C83 C85 C84 C80 C85 C81 FLAT C80 C81 C82 C83 C84 C85 OMIT -2 28 5 OMIT 0 22 2 OMIT -2 26 1 OMIT -10 2 2 L.S. 20 ACTA WGHT 0.067300 10.270399 EXTI 0.004491 FVAR 0.07532 0.53750 P1 5 0.141800 0.258265 0.224361 11.00000 0.01103 0.01353 = 0.01006 0.00046 -0.00200 0.00153 MG1 4 0.040671 0.283221 0.303756 11.00000 0.01150 0.01513 = 0.01064 -0.00160 -0.00162 0.00115 N1 3 0.129160 0.245440 0.296279 11.00000 0.01182 0.01569 = 0.01190 -0.00007 -0.00228 0.00269 C1 1 0.069480 0.285699 0.197067 11.00000 0.01298 0.01277 = 0.01265 0.00109 -0.00103 0.00090 P2 5 0.063057 0.333460 0.135708 11.00000 0.01086 0.01489 = 0.00973 0.00186 -0.00139 0.00068 N2 3 -0.015653 0.334601 0.124104 11.00000 0.01183 0.01864 = 0.01206 0.00456 -0.00235 0.00003 C2 1 0.172275 0.189023 0.191214 11.00000 0.01617 0.01477 = 0.01380 0.00263 0.00075 0.00310 C3 1 0.134009 0.156428 0.150452 11.00000 0.01593 0.01867 = 0.01600 -0.00072 -0.00009 0.00179 AFIX 43 H3 2 0.092538 0.171212 0.138563 11.00000 -1.20000 AFIX 0 C4 1 0.155794 0.102701 0.127082 11.00000 0.02528 0.02117 = 0.02021 -0.00543 -0.00128 0.00055 AFIX 43 H4 2 0.129603 0.081326 0.098859 11.00000 -1.20000 AFIX 0 C5 1 0.215729 0.080275 0.144930 11.00000 0.02956 0.01976 = 0.02380 -0.00470 0.00436 0.00737 AFIX 43 H5 2 0.230853 0.043678 0.128757 11.00000 -1.20000 AFIX 0 C6 1 0.253656 0.111506 0.186582 11.00000 0.02174 0.02490 = 0.02268 0.00204 -0.00103 0.01031 AFIX 43 H6 2 0.294540 0.095868 0.199090 11.00000 -1.20000 AFIX 0 C7 1 0.232409 0.165243 0.210045 11.00000 0.01794 0.02075 = 0.01718 -0.00066 -0.00140 0.00386 AFIX 43 H7 2 0.258464 0.186012 0.238847 11.00000 -1.20000 AFIX 0 C8 1 0.209149 0.310297 0.212412 11.00000 0.01415 0.02036 = 0.01293 0.00421 -0.00348 -0.00197 C9 1 0.207330 0.364612 0.243474 11.00000 0.01818 0.02006 = 0.01547 0.00393 -0.00535 -0.00046 AFIX 43 H9 2 0.170694 0.374103 0.267761 11.00000 -1.20000 AFIX 0 C10 1 0.258430 0.404746 0.239193 11.00000 0.02672 0.02135 = 0.02449 0.00402 -0.00910 -0.00604 AFIX 43 H10 2 0.256817 0.441219 0.260887 11.00000 -1.20000 AFIX 0 C11 1 0.311717 0.391712 0.203376 11.00000 0.02269 0.03705 = 0.03423 0.00927 -0.00359 -0.01384 AFIX 43 H11 2 0.347127 0.418766 0.201249 11.00000 -1.20000 AFIX 0 C12 1 0.313314 0.339182 0.170661 11.00000 0.02084 0.04132 = 0.03163 0.00620 0.00776 -0.00644 AFIX 43 H12 2 0.349333 0.330643 0.145233 11.00000 -1.20000 AFIX 0 C13 1 0.262015 0.298747 0.175019 11.00000 0.01919 0.02649 = 0.02138 0.00235 0.00201 -0.00187 AFIX 43 H13 2 0.263228 0.262933 0.152183 11.00000 -1.20000 AFIX 0 C14 1 0.103597 0.319078 0.063242 11.00000 0.01496 0.01872 = 0.01195 -0.00005 0.00023 -0.00007 C15 1 0.142147 0.269823 0.051816 11.00000 0.02495 0.02306 = 0.01930 0.00301 0.00101 0.00622 AFIX 43 H15 2 0.148103 0.240627 0.082543 11.00000 -1.20000 AFIX 0 C16 1 0.172365 0.262691 -0.004518 11.00000 0.03468 0.03173 = 0.02622 -0.00110 0.00840 0.01309 AFIX 43 H16 2 0.197936 0.228342 -0.012139 11.00000 -1.20000 AFIX 0 C17 1 0.165120 0.305524 -0.049179 11.00000 0.03989 0.03992 = 0.01876 -0.00022 0.01114 0.01037 AFIX 43 H17 2 0.186971 0.301372 -0.086875 11.00000 -1.20000 AFIX 0 C18 1 0.125854 0.354512 -0.038698 11.00000 0.03290 0.02843 = 0.01478 0.00364 0.00375 0.00565 AFIX 43 H18 2 0.120184 0.383656 -0.069523 11.00000 -1.20000 AFIX 0 C19 1 0.094914 0.361034 0.016566 11.00000 0.01786 0.02001 = 0.01471 0.00026 -0.00050 0.00223 AFIX 43 H19 2 0.067406 0.394343 0.023065 11.00000 -1.20000 AFIX 0 C20 1 0.096967 0.407250 0.151970 11.00000 0.01417 0.01753 = 0.01239 0.00320 -0.00381 0.00129 C21 1 0.151344 0.431270 0.123495 11.00000 0.01985 0.01891 = 0.01578 0.00229 -0.00122 -0.00121 AFIX 43 H21 2 0.172485 0.409313 0.092457 11.00000 -1.20000 AFIX 0 C22 1 0.175120 0.486924 0.139849 11.00000 0.02629 0.02033 = 0.02453 0.00472 -0.00430 -0.00703 AFIX 43 H22 2 0.212230 0.502665 0.119948 11.00000 -1.20000 AFIX 0 C23 1 0.144967 0.519410 0.184941 11.00000 0.03636 0.01869 = 0.02357 0.00000 -0.01234 -0.00258 AFIX 43 H23 2 0.160884 0.557660 0.195679 11.00000 -1.20000 AFIX 0 C24 1 0.091306 0.495873 0.214464 11.00000 0.03079 0.02664 = 0.01942 -0.00769 -0.00709 0.00818 AFIX 43 H24 2 0.070420 0.517800 0.245674 11.00000 -1.20000 AFIX 0 C25 1 0.068457 0.440258 0.198118 11.00000 0.02079 0.02559 = 0.01622 -0.00106 -0.00182 0.00111 AFIX 43 H25 2 0.032204 0.424143 0.219052 11.00000 -1.20000 AFIX 0 C26 1 0.168539 0.205689 0.332019 11.00000 0.01293 0.01745 = 0.01116 0.00033 -0.00196 0.00394 C27 1 0.151200 0.144947 0.335771 11.00000 0.01625 0.01850 = 0.01281 -0.00010 -0.00137 0.00301 C28 1 0.187656 0.107174 0.372899 11.00000 0.02267 0.01873 = 0.01830 0.00266 -0.00256 0.00246 AFIX 43 H28 2 0.175948 0.066420 0.375638 11.00000 -1.20000 AFIX 0 C29 1 0.240685 0.127929 0.405919 11.00000 0.02096 0.02063 = 0.02008 0.00350 -0.00577 0.00497 AFIX 43 H29 2 0.265199 0.101589 0.430850 11.00000 -1.20000 AFIX 0 C30 1 0.257484 0.187091 0.402231 11.00000 0.01708 0.02197 = 0.01707 0.00185 -0.00531 0.00254 AFIX 43 H30 2 0.294191 0.201014 0.424491 11.00000 -1.20000 AFIX 0 C31 1 0.221931 0.227202 0.366584 11.00000 0.01498 0.01879 = 0.01121 0.00116 -0.00215 0.00105 C32 1 0.091703 0.119939 0.303324 11.00000 0.01878 0.01745 = 0.01686 0.00247 -0.00488 0.00159 AFIX 13 H32 2 0.081251 0.146881 0.268458 11.00000 -1.20000 AFIX 0 C33 1 0.033291 0.119882 0.345815 11.00000 0.01900 0.03263 = 0.03059 -0.00329 -0.00183 -0.00195 AFIX 137 H33A 2 0.042258 0.093809 0.380551 11.00000 -1.50000 H33B 2 -0.005190 0.105415 0.323838 11.00000 -1.50000 H33C 2 0.025284 0.160384 0.360351 11.00000 -1.50000 AFIX 0 C34 1 0.102773 0.057794 0.277725 11.00000 0.02575 0.02128 = 0.02482 -0.00306 -0.00540 0.00171 AFIX 137 H34A 2 0.143746 0.057043 0.255161 11.00000 -1.50000 H34B 2 0.066732 0.047319 0.250388 11.00000 -1.50000 H34C 2 0.104956 0.029083 0.311173 11.00000 -1.50000 AFIX 0 C35 1 0.241055 0.292170 0.369160 11.00000 0.01786 0.02074 = 0.01699 0.00323 -0.00772 -0.00205 AFIX 13 H35 2 0.211067 0.314618 0.341525 11.00000 -1.20000 AFIX 0 C36 1 0.233125 0.317277 0.433336 11.00000 0.02925 0.02186 = 0.01965 -0.00208 -0.00576 -0.00171 AFIX 137 H36A 2 0.188215 0.311290 0.446781 11.00000 -1.50000 H36B 2 0.243112 0.359867 0.433133 11.00000 -1.50000 H36C 2 0.262969 0.296752 0.461190 11.00000 -1.50000 AFIX 0 C37 1 0.310497 0.301995 0.346951 11.00000 0.02242 0.03172 = 0.02379 0.00658 -0.00523 -0.00586 AFIX 137 H37A 2 0.340976 0.280602 0.373488 11.00000 -1.50000 H37B 2 0.320605 0.344555 0.347846 11.00000 -1.50000 H37C 2 0.314478 0.287134 0.305266 11.00000 -1.50000 AFIX 0 C38 1 -0.044944 0.352539 0.067621 11.00000 0.01216 0.01740 = 0.01251 0.00452 -0.00252 -0.00016 C39 1 -0.049702 0.311485 0.018648 11.00000 0.01366 0.01887 = 0.01733 0.00072 -0.00279 -0.00038 C40 1 -0.075205 0.331239 -0.036769 11.00000 0.01756 0.02526 = 0.01458 -0.00201 -0.00435 -0.00092 AFIX 43 H40 2 -0.077895 0.304255 -0.069902 11.00000 -1.20000 AFIX 0 C41 1 -0.096682 0.389087 -0.044749 11.00000 0.02032 0.02573 = 0.01491 0.00497 -0.00524 -0.00109 AFIX 43 H41 2 -0.112162 0.402052 -0.083303 11.00000 -1.20000 AFIX 0 C42 1 -0.095301 0.427696 0.004089 11.00000 0.01806 0.02236 = 0.01486 0.00465 -0.00195 0.00423 AFIX 43 H42 2 -0.111537 0.466940 -0.000885 11.00000 -1.20000 AFIX 0 C43 1 -0.070574 0.410290 0.060558 11.00000 0.01380 0.01897 = 0.01290 0.00371 -0.00235 0.00068 C44 1 -0.030640 0.246324 0.022660 11.00000 0.02315 0.02091 = 0.01995 -0.00122 -0.00358 0.00212 AFIX 13 H44 2 -0.004719 0.240221 0.060765 11.00000 -1.20000 AFIX 0 C45 1 -0.091555 0.207622 0.025764 11.00000 0.03138 0.02676 = 0.02544 0.00249 -0.00532 -0.00599 AFIX 137 H45A 2 -0.117261 0.218943 0.061313 11.00000 -1.50000 H45B 2 -0.078845 0.165767 0.029173 11.00000 -1.50000 H45C 2 -0.117664 0.213310 -0.011202 11.00000 -1.50000 AFIX 0 C46 1 0.010146 0.224913 -0.031556 11.00000 0.03229 0.03170 = 0.02729 -0.00772 0.00299 0.00407 AFIX 137 H46A 2 -0.017625 0.222183 -0.067816 11.00000 -1.50000 H46B 2 0.028552 0.185720 -0.022385 11.00000 -1.50000 H46C 2 0.045483 0.253201 -0.038986 11.00000 -1.50000 AFIX 0 C47 1 -0.073047 0.454586 0.112321 11.00000 0.01983 0.02069 = 0.01594 0.00065 -0.00250 0.00605 AFIX 13 H47 2 -0.055411 0.434685 0.149574 11.00000 -1.20000 AFIX 0 C48 1 -0.143372 0.473095 0.125184 11.00000 0.02392 0.03679 = 0.02244 -0.00196 -0.00299 0.01391 AFIX 137 H48A 2 -0.160575 0.495644 0.090530 11.00000 -1.50000 H48B 2 -0.144486 0.497937 0.161754 11.00000 -1.50000 H48C 2 -0.170049 0.437545 0.131498 11.00000 -1.50000 AFIX 0 C49 1 -0.030671 0.509084 0.099304 11.00000 0.03362 0.02017 = 0.02572 0.00247 -0.00867 0.00086 AFIX 137 H49A 2 0.014657 0.496583 0.094200 11.00000 -1.50000 H49B 2 -0.033551 0.537011 0.133366 11.00000 -1.50000 H49C 2 -0.046010 0.528521 0.062019 11.00000 -1.50000 PART -1 AFIX 0 C51 1 0.426360 0.172342 0.222456 10.50000 0.04132 0.05089 = 0.05210 -0.00248 0.00353 -0.01159 AFIX 43 H51 2 0.384694 0.179370 0.204944 10.50000 -1.20000 AFIX 0 C50 1 0.480754 0.166187 0.185286 10.50000 0.05194 0.03592 = 0.03391 -0.00226 0.00472 -0.00184 AFIX 43 H50 2 0.476147 0.169451 0.142423 10.50000 -1.20000 AFIX 0 C55 1 0.541698 0.155285 0.210811 10.50000 0.06631 0.02962 = 0.03655 0.01007 0.02717 0.02487 AFIX 43 H55 2 0.578382 0.149871 0.185318 10.50000 -1.20000 AFIX 0 C61 1 0.520163 0.381249 0.181555 10.50000 0.06402 0.01735 = 0.11079 0.01368 -0.00449 0.00438 AFIX 43 H61 2 0.532323 0.386377 0.140291 10.50000 -1.20000 AFIX 0 C63 1 0.496733 0.422881 0.280743 10.50000 0.04458 0.01037 = 0.07681 0.00380 -0.01457 0.00456 AFIX 43 H63 2 0.493341 0.456662 0.306435 10.50000 -1.20000 PART 1 AFIX 0 C70 1 0.630642 0.471239 0.004691 21.00000 0.10134 0.04256 = 0.04518 -0.01670 0.00230 -0.02763 AFIX 43 H70 2 0.611502 0.435942 0.020144 21.00000 -1.20000 AFIX 0 C71 1 0.695847 0.483562 0.016794 21.00000 0.09539 0.02271 = 0.03693 -0.00818 -0.00332 0.01881 AFIX 43 H71 2 0.721423 0.456307 0.039675 21.00000 -1.20000 AFIX 0 C72 1 0.723520 0.536064 -0.004785 21.00000 0.05513 0.05789 = 0.02092 0.00233 0.01065 0.02048 AFIX 43 H72 2 0.768217 0.544168 0.002764 21.00000 -1.20000 AFIX 0 C73 1 0.685705 0.576739 -0.037448 21.00000 0.06112 0.03974 = 0.03296 0.00875 0.00848 0.02258 AFIX 43 H73 2 0.703962 0.613315 -0.050565 21.00000 -1.20000 AFIX 0 C74 1 0.621177 0.563242 -0.050584 21.00000 0.04945 0.09201 = 0.04283 0.03857 0.02613 0.03256 AFIX 43 H74 2 0.595722 0.590274 -0.073858 21.00000 -1.20000 AFIX 0 C75 1 0.593315 0.510498 -0.030022 21.00000 0.05452 0.07725 = 0.04483 -0.02489 0.00497 -0.00291 AFIX 43 H75 2 0.549285 0.501382 -0.039576 21.00000 -1.20000 PART -1 AFIX 0 C53 1 0.494314 0.157042 0.310864 10.50000 0.05999 0.02579 = 0.03324 0.00283 0.01190 -0.00034 AFIX 43 H53 2 0.498697 0.152672 0.353643 10.50000 -1.20000 AFIX 0 C54 1 0.548992 0.152290 0.273995 10.50000 0.05692 0.04146 = 0.03533 0.00902 0.01120 0.02796 AFIX 43 H54 2 0.590909 0.147055 0.291643 10.50000 -1.20000 AFIX 0 C52 1 0.433399 0.168136 0.285466 10.50000 0.06042 0.04062 = 0.04195 -0.00940 0.01837 -0.01243 AFIX 43 H52 2 0.396602 0.172850 0.310961 10.50000 -1.20000 AFIX 0 C60 1 0.505721 0.324659 0.204357 10.50000 0.19363 0.02807 = 0.07130 0.00453 0.00611 0.03273 AFIX 43 H60 2 0.507341 0.291060 0.178257 10.50000 -1.20000 AFIX 0 C64 1 0.482085 0.366620 0.303376 10.50000 0.05768 0.00634 = 0.09021 0.00368 0.00845 0.00029 AFIX 43 H64 2 0.467673 0.361773 0.344026 10.50000 -1.20000 AFIX 0 C65 1 0.489007 0.317517 0.265135 10.50000 0.21037 0.02236 = 0.07202 -0.00319 -0.00838 -0.00378 AFIX 43 H65 2 0.482212 0.278688 0.280827 10.50000 -1.20000 AFIX 0 C62 1 0.516336 0.429849 0.220598 10.50000 0.06482 0.04956 = 0.08873 -0.01422 -0.01976 -0.02313 AFIX 43 H62 2 0.527244 0.468306 0.206029 10.50000 -1.20000 PART 2 AFIX 0 C80 1 0.588144 0.471886 0.001921 -21.00000 0.06336 0.04721 = 0.04864 -0.00230 -0.00400 0.00581 AFIX 43 H80 2 0.556579 0.443426 0.013929 -21.00000 -1.20000 AFIX 0 C81 1 0.653432 0.464548 0.018823 -21.00000 0.07727 0.09196 = 0.04344 -0.02788 -0.01957 0.04523 AFIX 43 H81 2 0.666172 0.431509 0.043006 -21.00000 -1.20000 AFIX 0 C82 1 0.699782 0.505943 0.000027 -21.00000 0.04380 0.08488 = 0.04245 -0.03238 -0.01225 0.03407 AFIX 43 H82 2 0.743746 0.502088 0.013043 -21.00000 -1.20000 AFIX 0 C85 1 0.569603 0.520993 -0.032525 -21.00000 0.05625 0.06712 = 0.05570 0.02240 0.00864 0.01976 AFIX 43 H85 2 0.525010 0.527197 -0.042253 -21.00000 -1.20000 AFIX 0 C83 1 0.681720 0.552843 -0.037737 -21.00000 0.05054 0.04816 = 0.06623 -0.02491 0.02152 0.00869 AFIX 43 H83 2 0.713811 0.579118 -0.053190 -21.00000 -1.20000 AFIX 0 C84 1 0.616445 0.561074 -0.052756 -21.00000 0.06586 0.07763 = 0.06137 -0.02083 -0.00985 0.02342 AFIX 43 H84 2 0.603761 0.594156 -0.076902 -21.00000 -1.20000 AFIX 0 HKLF 4 REM C2c in C2/c REM R1 = 0.0554 for 9091 Fo > 4sig(Fo) and 0.0894 for all 12842 data REM 713 parameters refined using 60 restraints END WGHT 0.0673 10.2969 REM Highest difference peak 0.420, deepest hole -0.419, 1-sigma level 0.076 Q1 1 0.1044 0.2816 0.2087 11.00000 0.05 0.42 Q2 1 -0.0200 0.1818 -0.0400 11.00000 0.05 0.42 Q3 1 0.0999 0.2585 0.3054 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191.50 7.70 4 4 6 167.42 6.80 -4 -4 -7 280.06 11.13 4 4 7 254.10 10.15 -4 -4 -8 73.81 3.69 4 4 8 80.51 3.78 -4 -4 -9 81.57 4.04 4 4 9 70.52 3.46 -4 -4 -10 0.62 2.03 4 4 10 2.63 1.29 -4 -4 -11 4.63 1.54 4 4 11 1.33 1.31 -4 -4 -12 30.29 2.64 4 4 12 34.50 2.30 -4 -4 -13 -2.75 2.09 4 4 13 -0.45 2.02 -4 -4 -14 13.09 2.49 4 4 14 9.68 1.69 -4 -4 -15 1.82 1.91 4 4 15 2.75 1.82 -4 -4 -16 3.23 1.67 4 4 16 2.65 1.41 -4 -4 -17 58.47 3.35 4 4 17 52.07 3.27 -4 -4 -18 37.46 3.02 4 4 18 35.28 2.43 -4 -4 -19 24.50 2.31 4 4 19 28.37 2.34 -4 -4 -20 0.27 2.30 4 4 20 -1.15 2.52 -4 -4 -21 2.02 1.80 4 4 21 4.81 2.14 -4 -4 -22 9.59 1.99 4 4 22 10.03 1.86 -4 -4 -23 4.29 2.59 4 4 23 7.93 2.17 -4 -4 -24 17.68 2.14 4 4 24 13.52 2.47 -4 -4 -25 24.18 2.18 4 4 25 20.62 2.58 -4 -4 -26 3.92 2.27 4 4 26 1.14 1.66 -4 -4 -27 -2.03 2.22 4 4 27 0.06 1.62 -4 -4 -28 -3.18 1.67 4 4 28 3.01 1.74 -5 -5 28 1.68 2.11 5 5 -28 -2.29 1.83 -5 -5 27 2.40 2.49 5 5 -27 -2.44 2.80 -5 -5 26 -0.66 1.81 5 5 -26 -2.06 1.97 -5 -5 25 20.56 2.10 5 5 -25 14.45 2.22 -5 -5 24 10.41 2.39 5 5 -24 7.80 2.41 -5 -5 23 57.38 3.27 5 5 -23 48.08 3.57 -5 -5 22 -1.40 2.39 5 5 -22 0.10 1.81 -5 -5 21 0.98 1.70 5 5 -21 -0.31 1.78 -5 -5 20 -1.75 2.30 5 5 -20 -1.00 2.49 -5 -5 19 18.45 2.27 5 5 -19 21.50 2.28 -5 -5 18 3.32 1.62 5 5 -18 1.63 2.51 -5 -5 17 92.10 4.34 5 5 -17 91.42 4.47 -5 -5 16 -0.22 1.86 5 5 -16 -1.05 2.35 -5 -5 15 0.72 1.80 5 5 -15 1.93 1.99 -5 -5 14 3.02 1.47 5 5 -14 3.11 1.83 -5 -5 13 22.87 1.93 5 5 -13 21.59 2.36 -5 -5 12 5.91 1.42 5 5 -12 8.22 1.90 -5 -5 11 211.74 8.63 5 5 -11 222.65 9.05 -5 -5 10 0.52 1.11 5 5 -10 0.55 1.29 -5 -5 9 53.21 2.89 5 5 -9 52.87 2.99 -5 -5 8 82.62 3.88 5 5 -8 79.08 3.78 -5 -5 7 50.31 2.70 5 5 -7 48.13 2.47 -5 -5 6 -0.22 1.19 5 5 -6 -0.32 1.20 -5 -5 5 148.68 6.08 5 5 -5 160.87 6.49 -5 -5 4 7.03 1.26 5 5 -4 6.27 1.55 5 5 -4 6.98 0.93 -5 -5 3 3.16 1.05 5 5 -3 5.10 1.11 5 5 -3 1.47 1.01 -5 -5 2 105.49 4.26 5 5 -2 107.75 4.52 5 5 -2 117.91 4.75 -5 -5 1 73.84 3.13 -5 -5 1 73.63 3.25 5 5 -1 76.83 3.30 5 5 -1 73.31 3.06 -5 -5 0 93.15 3.86 -5 -5 0 85.18 3.51 5 5 0 86.91 3.61 5 5 0 85.33 3.62 -5 -5 -1 11.08 0.98 -5 -5 -1 9.39 1.30 5 5 1 8.62 1.04 5 5 1 9.46 1.18 -5 -5 -2 63.14 2.93 -5 -5 -2 62.51 2.87 5 5 2 63.79 2.90 5 5 2 65.15 2.94 -5 -5 -3 50.27 2.58 5 5 3 55.46 2.64 5 5 3 51.68 2.45 -5 -5 -4 50.72 2.72 5 5 4 52.87 2.70 5 5 4 51.35 2.68 -5 -5 -5 199.85 8.05 5 5 5 205.87 8.21 5 5 5 213.77 8.74 -5 -5 -6 2.67 1.58 5 5 6 2.50 1.42 5 5 6 1.54 1.89 -5 -5 -7 4.47 1.80 5 5 7 5.04 1.22 -5 -5 -8 0.18 1.26 5 5 8 0.93 1.19 -5 -5 -9 60.63 3.39 5 5 9 63.36 3.32 -5 -5 -10 2.28 1.81 5 5 10 0.62 1.25 -5 -5 -11 20.20 2.32 5 5 11 20.59 1.80 -5 -5 -12 15.02 1.78 5 5 12 13.85 1.67 -5 -5 -13 9.89 2.18 5 5 13 11.84 1.67 -5 -5 -14 13.37 1.82 5 5 14 11.89 2.04 -5 -5 -15 -0.05 1.57 5 5 15 -0.70 1.60 -5 -5 -16 3.55 1.58 5 5 16 1.24 1.48 -5 -5 -17 3.69 1.66 5 5 17 4.83 1.98 -5 -5 -18 -2.57 2.29 5 5 18 1.90 2.06 -5 -5 -19 -1.63 1.66 5 5 19 0.13 1.54 -5 -5 -20 7.29 1.88 5 5 20 13.46 2.71 -5 -5 -21 0.14 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286.61 11.46 -6 -6 8 20.89 1.60 6 6 -8 20.38 1.94 -6 -6 7 55.00 2.84 6 6 -7 54.49 2.85 -6 -6 6 65.59 3.00 6 6 -6 62.70 3.02 -6 -6 5 19.25 1.36 6 6 -5 20.55 2.04 6 6 -5 20.56 1.51 -6 -6 4 132.43 5.44 6 6 -4 134.99 5.47 6 6 -4 135.51 5.64 -6 -6 3 5.81 1.05 6 6 -3 4.65 1.40 6 6 -3 3.72 1.06 -6 -6 2 1.00 1.26 -6 -6 2 0.69 0.76 6 6 -2 0.39 0.89 6 6 -2 -0.01 1.28 -6 -6 1 0.00 0.86 -6 -6 1 -1.61 0.99 6 6 -1 -1.05 0.93 6 6 -1 1.58 1.10 -6 -6 0 40.90 2.07 -6 -6 0 43.66 2.22 6 6 0 43.66 2.14 6 6 0 43.97 2.24 -6 -6 -1 109.26 4.58 -6 -6 -1 102.78 4.34 6 6 1 108.05 4.49 6 6 1 109.26 4.51 -6 -6 -2 123.55 5.11 -6 -6 -2 117.61 4.94 6 6 2 124.45 5.12 6 6 2 121.75 5.04 -6 -6 -3 11.63 1.48 6 6 3 11.01 1.35 6 6 3 10.81 1.08 -6 -6 -4 44.82 2.44 6 6 4 39.69 2.39 6 6 4 40.65 2.28 -6 -6 -5 2.14 1.48 6 6 5 3.29 1.07 6 6 5 3.98 1.71 -6 -6 -6 61.77 3.09 6 6 6 60.35 3.02 6 6 6 64.61 3.22 -6 -6 -7 63.38 3.41 6 6 7 61.40 2.93 6 6 7 61.15 3.47 -6 -6 -8 36.25 2.31 6 6 8 36.93 2.17 6 6 8 39.17 2.91 -6 -6 -9 144.17 6.25 6 6 9 139.50 5.88 -6 -6 -10 208.65 8.55 6 6 10 224.83 9.16 -6 -6 -11 7.03 1.57 6 6 11 0.69 1.86 -6 -6 -12 174.64 7.37 6 6 12 171.63 7.31 -6 -6 -13 -0.48 1.98 6 6 13 2.67 1.94 -6 -6 -14 18.41 1.96 6 6 14 14.86 2.15 -6 -6 -15 52.36 3.38 6 6 15 50.11 2.86 -6 -6 -16 27.65 2.82 6 6 16 20.84 2.16 -6 -6 -17 5.27 2.34 6 6 17 6.65 1.64 -6 -6 -18 0.67 2.29 6 6 18 -1.76 2.07 -6 -6 -19 18.51 2.52 6 6 19 13.57 1.90 -6 -6 -20 97.52 4.76 6 6 20 95.11 4.81 -6 -6 -21 16.14 2.57 6 6 21 13.86 2.03 -6 -6 -22 2.42 2.35 6 6 22 0.14 1.70 -6 -6 -23 5.37 1.91 6 6 23 1.33 2.43 -6 -6 -24 14.42 2.42 6 6 24 12.75 1.92 -6 -6 -25 0.39 1.68 6 6 25 0.89 1.69 -6 -6 -26 13.27 1.89 6 6 26 10.35 2.32 -6 -6 -27 -1.56 2.72 6 6 27 0.88 2.23 -7 -7 27 2.05 2.72 7 7 -27 -2.96 2.87 -7 -7 26 8.10 2.03 7 7 -26 10.77 2.15 -7 -7 25 7.13 2.57 7 7 -25 6.62 2.11 -7 -7 24 2.43 1.74 7 7 -24 3.46 2.86 -7 -7 23 9.34 2.66 7 7 -23 9.94 2.17 -7 -7 22 3.18 2.24 7 7 -22 -0.19 2.51 -7 -7 21 0.90 1.74 7 7 -21 -0.97 2.25 -7 -7 20 -0.65 1.72 7 7 -20 0.76 1.90 -7 -7 19 4.32 1.69 7 7 -19 4.88 2.61 -7 -7 18 19.01 1.97 7 7 -18 14.09 2.63 -7 -7 17 0.18 1.48 7 7 -17 0.26 2.24 -7 -7 16 18.29 2.33 7 7 -16 17.69 2.64 -7 -7 15 1.70 1.45 7 7 -15 -1.99 2.12 -7 -7 14 46.10 2.97 7 7 -14 46.64 3.03 -7 -7 13 39.51 2.83 7 7 -13 42.58 2.74 -7 -7 12 17.15 2.22 7 7 -12 14.86 2.09 -7 -7 11 14.28 1.63 7 7 -11 15.64 2.05 -7 -7 10 73.67 3.49 7 7 -10 81.94 3.91 -7 -7 9 13.11 1.82 7 7 -9 10.73 1.35 -7 -7 8 28.88 2.09 7 7 -8 28.71 2.05 -7 -7 7 18.11 1.73 7 7 -7 14.14 1.52 7 7 -7 13.86 1.65 -7 -7 6 21.37 1.70 7 7 -6 25.04 1.84 7 7 -6 23.16 2.10 -7 -7 5 8.57 1.26 7 7 -5 9.38 1.78 7 7 -5 8.77 1.17 -7 -7 4 45.03 2.37 7 7 -4 43.57 2.21 7 7 -4 42.60 2.30 -7 -7 3 126.03 5.18 7 7 -3 133.79 5.59 7 7 -3 133.41 5.42 -7 -7 2 63.51 3.05 -7 -7 2 63.06 2.90 7 7 -2 60.99 2.85 7 7 -2 62.64 2.82 -7 -7 1 135.59 5.55 -7 -7 1 130.02 5.29 7 7 -1 124.30 5.05 7 7 -1 130.25 5.36 -7 -7 0 1.26 0.90 -7 -7 0 2.31 1.16 7 7 0 2.46 1.02 7 7 0 2.94 1.19 -7 -7 -1 78.10 3.48 -7 -7 -1 78.25 3.44 7 7 1 79.76 3.51 7 7 1 87.81 3.79 -7 -7 -2 4.58 1.23 -7 -7 -2 5.23 1.40 7 7 2 7.05 1.26 7 7 2 6.79 1.25 -7 -7 -3 2.92 1.41 -7 -7 -4 200.30 8.17 7 7 4 209.86 8.37 7 7 4 197.89 7.93 -7 -7 -5 51.64 2.92 7 7 5 58.17 2.95 7 7 5 51.72 2.65 -7 -7 -6 12.14 1.89 7 7 6 13.56 1.56 7 7 6 14.49 1.40 -7 -7 -7 19.41 2.19 7 7 7 21.54 1.91 7 7 7 21.55 2.13 -7 -7 -8 153.57 6.63 7 7 8 153.20 6.55 7 7 8 138.75 5.82 -7 -7 -9 3.76 1.44 7 7 9 2.21 1.64 7 7 9 4.22 2.09 -7 -7 -10 179.38 7.51 7 7 10 179.16 7.40 7 7 10 182.84 7.87 -7 -7 -11 24.33 2.58 7 7 11 24.75 2.66 7 7 11 26.29 2.40 -7 -7 -12 1.94 1.42 7 7 12 2.14 1.92 -7 -7 -13 73.09 3.94 7 7 13 62.83 3.53 -7 -7 -14 -1.62 1.83 7 7 14 -4.00 1.97 -7 -7 -15 23.71 2.22 7 7 15 21.43 1.98 -7 -7 -16 0.00 1.64 7 7 16 0.34 1.48 -7 -7 -17 -0.86 2.16 7 7 17 5.63 2.79 -7 -7 -18 0.33 2.33 7 7 18 1.86 1.89 -7 -7 -19 46.22 3.37 7 7 19 42.41 3.22 -7 -7 -20 26.86 2.47 7 7 20 31.01 2.52 -7 -7 -21 21.67 2.37 7 7 21 22.96 2.24 -7 -7 -22 36.77 3.22 7 7 22 38.94 3.15 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0.39 1.46 8 8 -7 1.19 1.33 8 8 -7 -0.38 1.49 -8 -8 6 37.74 2.13 8 8 -6 35.73 2.03 8 8 -6 32.89 2.50 -8 -8 5 10.49 1.29 8 8 -5 8.57 1.61 8 8 -5 10.68 1.23 -8 -8 4 14.03 1.38 8 8 -4 10.18 1.67 8 8 -4 12.75 1.26 -8 -8 3 -1.43 1.04 8 8 -3 0.01 1.11 8 8 -3 1.76 0.82 -8 -8 2 2.77 1.33 -8 -8 2 3.17 1.09 8 8 -2 3.60 0.72 8 8 -2 3.75 1.28 -8 -8 1 25.03 1.64 -8 -8 1 23.09 1.79 8 8 -1 23.97 1.41 8 8 -1 25.65 1.70 -8 -8 0 100.90 4.23 -8 -8 0 100.60 4.32 8 8 0 102.41 4.34 8 8 0 95.03 4.02 -8 -8 -1 88.19 3.88 -8 -8 -1 80.06 3.65 8 8 1 88.26 3.78 8 8 1 85.10 3.68 -8 -8 -2 42.08 2.36 -8 -8 -2 38.83 2.33 8 8 2 41.37 2.20 8 8 2 43.24 2.21 -8 -8 -3 75.19 3.61 8 8 3 70.04 3.15 8 8 3 73.41 3.30 -8 -8 -4 24.84 1.93 8 8 4 23.55 1.86 8 8 4 26.16 1.60 -8 -8 -5 98.80 4.53 8 8 5 103.01 4.49 8 8 5 97.59 4.21 -8 -8 -6 11.44 1.87 8 8 6 10.58 1.44 8 8 6 9.53 1.26 -8 -8 -7 6.43 1.74 8 8 7 10.75 1.57 8 8 7 8.76 1.49 -8 -8 -8 4.12 1.66 8 8 8 6.87 1.25 8 8 8 7.73 2.06 -8 -8 -9 116.70 5.23 8 8 9 122.35 5.24 8 8 9 111.51 5.07 -8 -8 -10 0.64 1.49 8 8 10 6.82 2.23 8 8 10 0.42 1.75 -8 -8 -11 44.97 2.82 8 8 11 51.19 3.15 8 8 11 44.82 2.84 -8 -8 -12 0.90 2.13 8 8 12 1.60 2.37 8 8 12 1.48 1.60 -8 -8 -13 40.01 3.21 8 8 13 33.97 3.06 8 8 13 35.31 2.54 -8 -8 -14 11.03 2.31 8 8 14 6.18 2.74 8 8 14 9.70 2.06 -8 -8 -15 -0.57 1.54 8 8 15 1.42 2.05 8 8 15 -1.33 2.00 -8 -8 -16 11.85 2.63 8 8 16 16.18 1.85 8 8 16 13.44 2.97 -8 -8 -17 45.50 2.96 8 8 17 49.72 3.48 8 8 17 48.37 2.88 -8 -8 -18 -0.52 1.78 8 8 18 0.02 2.25 8 8 18 3.89 2.28 -8 -8 -19 4.40 2.00 8 8 19 2.32 2.22 8 8 19 0.68 2.36 -8 -8 -20 11.47 2.16 8 8 20 4.17 2.47 8 8 20 8.10 2.21 -8 -8 -21 38.16 2.86 8 8 21 30.64 2.99 8 8 21 36.51 3.06 -8 -8 -22 7.33 1.99 8 8 22 7.42 1.86 8 8 22 4.62 2.32 -8 -8 -23 29.11 2.89 8 8 23 31.88 2.95 8 8 23 27.88 2.88 -8 -8 -24 8.01 2.30 8 8 24 1.85 2.15 8 8 24 11.80 3.33 -8 -8 -25 1.73 1.65 8 8 25 2.18 1.74 8 8 25 -2.80 2.13 -8 -8 -26 4.88 2.62 8 8 26 6.43 2.33 8 8 26 10.20 2.90 -8 -8 -27 5.40 1.89 8 8 27 6.30 2.27 8 8 27 1.51 1.95 -9 -9 26 22.23 3.00 9 9 -26 24.44 2.80 -9 -9 25 13.15 2.17 9 9 -25 12.97 2.65 -9 -9 24 19.17 2.25 9 9 -24 22.48 2.40 -9 -9 23 1.30 1.89 9 9 -23 2.52 2.80 -9 -9 22 0.52 2.45 9 9 -22 0.88 2.00 -9 -9 21 2.26 1.97 9 9 -21 0.75 2.78 -9 -9 20 3.81 1.94 9 9 -20 0.03 1.93 -9 -9 19 7.56 2.01 9 9 -19 7.03 2.79 -9 -9 18 1.88 2.45 9 9 -18 0.93 2.31 -9 -9 17 24.41 2.10 9 9 -17 30.99 2.81 -9 -9 16 31.17 2.24 9 9 -16 23.96 2.78 -9 -9 15 -1.41 1.82 9 9 -15 -2.04 2.25 -9 -9 14 107.83 4.85 9 9 -14 105.72 5.08 -9 -9 13 15.50 1.92 9 9 -13 13.64 2.14 -9 -9 12 175.09 7.28 -9 -9 11 91.50 4.17 9 9 -11 93.68 4.51 9 9 -11 89.32 4.72 -9 -9 10 11.48 1.65 9 9 -10 13.12 1.77 9 9 -10 14.21 2.57 -9 -9 9 58.68 2.87 9 9 -9 60.87 3.66 9 9 -9 61.29 3.18 -9 -9 8 90.44 4.09 9 9 -8 87.21 3.96 9 9 -8 85.18 4.29 -9 -9 7 53.45 2.75 9 9 -7 49.04 2.49 9 9 -7 59.10 3.10 -9 -9 6 1.91 1.21 9 9 -6 -2.15 1.18 9 9 -6 -1.46 1.56 -9 -9 5 2.12 1.14 9 9 -5 3.89 1.55 9 9 -5 3.25 1.05 -9 -9 4 1.47 1.20 9 9 -4 0.85 1.20 9 9 -4 1.35 0.92 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6 -4 10.77 1.10 -4 -6 4 10.45 0.93 4 6 -5 9.53 1.25 -4 -6 5 10.93 1.16 4 6 -6 150.34 6.10 -4 -6 6 159.97 6.45 4 6 -7 195.34 7.86 -4 -6 7 181.26 7.33 4 6 -8 13.79 1.41 -4 -6 8 15.24 1.69 4 6 -9 19.65 1.79 -4 -6 9 15.55 1.42 4 6 -10 92.48 4.16 -4 -6 10 92.25 4.09 4 6 -11 -0.66 1.72 -4 -6 11 2.76 1.65 4 6 -12 115.95 5.16 -4 -6 12 122.72 5.31 4 6 -13 16.72 2.30 -4 -6 13 16.83 1.71 4 6 -14 7.48 1.63 -4 -6 14 7.22 1.55 4 6 -15 9.67 2.24 -4 -6 15 10.26 1.57 4 6 -16 3.33 2.32 -4 -6 16 -3.43 1.81 4 6 -17 -2.80 1.70 -4 -6 17 -0.59 1.97 4 6 -18 72.77 3.89 -4 -6 18 70.73 3.55 4 6 -19 5.01 2.35 -4 -6 19 0.11 2.20 4 6 -20 -1.08 2.68 -4 -6 20 3.51 1.71 4 6 -21 1.92 2.52 -4 -6 21 -1.15 2.27 4 6 -22 1.31 1.95 -4 -6 22 -1.40 1.98 4 6 -23 -0.60 1.92 -4 -6 23 1.29 1.75 4 6 -24 30.06 2.58 -4 -6 24 26.89 2.72 4 6 -25 -3.00 1.95 -4 -6 25 -0.31 2.37 4 6 -26 -0.84 2.66 -4 -6 26 1.46 1.77 4 6 -27 3.10 2.81 -4 -6 27 2.31 1.81 4 6 -28 11.12 2.45 -4 -6 28 8.16 1.84 3 5 28 5.09 1.65 -3 -5 -28 6.74 2.43 3 5 27 3.59 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2.20 3 5 -24 1.23 1.92 -3 -5 24 -1.89 1.65 3 5 -25 9.89 2.02 -3 -5 25 10.63 1.89 3 5 -26 2.63 1.86 -3 -5 26 0.39 1.81 3 5 -27 2.18 1.91 -3 -5 27 1.38 2.21 3 5 -28 27.62 3.13 -3 -5 28 27.57 2.77 2 4 28 17.96 1.86 -2 -4 -28 17.82 1.97 2 4 27 -3.37 1.58 -2 -4 -27 2.04 1.65 2 4 26 15.33 1.89 -2 -4 -26 12.41 1.84 2 4 25 3.29 1.68 -2 -4 -25 0.11 1.72 2 4 24 0.43 1.64 -2 -4 -24 5.47 1.90 2 4 23 20.55 2.33 -2 -4 -23 15.51 2.16 2 4 22 4.46 2.25 -2 -4 -22 7.35 2.00 2 4 21 -0.35 2.16 -2 -4 -21 1.36 2.59 2 4 20 0.80 2.31 2 4 19 7.83 2.29 -2 -4 -19 5.77 1.92 2 4 18 29.86 3.34 -2 -4 -18 23.36 2.29 2 4 17 85.70 4.39 -2 -4 -17 78.25 4.02 2 4 16 6.10 2.13 -2 -4 -16 11.77 2.37 2 4 15 2.43 2.06 -2 -4 -15 0.49 1.86 2 4 14 131.60 5.92 -2 -4 -14 128.67 5.71 2 4 13 2.92 1.90 -2 -4 -13 4.29 2.05 2 4 12 59.26 3.09 -2 -4 -12 53.97 2.96 2 4 11 3.08 1.34 -2 -4 -11 1.77 1.43 2 4 10 110.31 4.83 -2 -4 -10 108.20 4.78 2 4 9 4.76 1.37 -2 -4 -9 8.71 1.92 2 4 8 16.76 1.85 -2 -4 -8 17.28 1.91 2 4 7 16.26 1.83 -2 -4 -7 16.58 1.88 2 4 6 468.92 18.07 -2 -4 -6 519.04 19.97 2 4 5 2.44 1.15 -2 -4 -5 1.91 1.29 2 4 4 228.07 8.93 -2 -4 -4 225.13 8.81 2 4 3 98.87 4.05 -2 -4 -3 109.48 4.48 2 4 2 3.40 0.77 -2 -4 -2 3.32 0.71 2 4 1 200.53 7.69 2 4 1 220.39 8.46 -2 -4 -1 212.79 8.16 2 4 0 7.95 0.45 2 4 0 7.49 0.44 -2 -4 0 7.37 0.46 -2 -4 0 7.51 0.48 2 4 -1 204.14 7.83 2 4 -1 211.29 8.07 -2 -4 1 215.80 8.25 2 4 -2 15.99 0.97 -2 -4 2 16.29 0.93 -2 -4 3 10.75 0.99 2 4 -4 5.87 1.12 -2 -4 4 4.83 1.00 2 4 -5 41.23 2.18 -2 -4 5 33.65 1.95 2 4 -6 0.31 1.41 -2 -4 6 -0.02 1.26 2 4 -7 28.11 1.93 -2 -4 7 28.47 2.14 2 4 -8 237.70 9.56 -2 -4 8 240.26 9.71 2 4 -9 44.63 2.70 -2 -4 9 49.00 3.09 2 4 -10 7.44 1.43 -2 -4 10 6.87 1.59 2 4 -11 213.39 8.68 -2 -4 11 196.09 8.00 2 4 -12 36.35 2.61 -2 -4 12 32.94 2.54 2 4 -13 -3.60 1.97 -2 -4 13 -1.59 1.33 2 4 -14 44.45 3.07 -2 -4 14 43.99 2.81 2 4 -15 1.45 2.17 -2 -4 15 0.44 2.11 2 4 -16 61.61 3.57 -2 -4 16 50.38 2.88 2 4 -17 4.65 1.90 -2 -4 17 4.53 1.55 2 4 -18 10.89 2.09 -2 -4 18 11.48 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2.56 1.48 8 6 -7 0.86 1.39 -8 -6 6 5.08 1.31 8 6 -6 4.39 2.04 8 6 -6 2.63 1.04 -8 -6 5 150.11 6.25 8 6 -5 170.28 6.91 8 6 -5 171.03 7.15 -8 -6 4 65.63 3.05 8 6 -4 74.94 3.60 8 6 -4 69.40 3.24 -8 -6 3 1.16 1.19 8 6 -3 -0.90 1.64 8 6 -3 1.88 1.13 -8 -6 2 3.70 1.38 -8 -6 2 7.98 1.71 8 6 -2 4.19 1.19 8 6 -2 4.16 0.95 -8 -6 1 6.66 1.40 -8 -6 1 4.54 1.26 8 6 -1 6.85 1.27 8 6 -1 5.52 1.18 -8 -6 0 109.56 4.87 -8 -6 0 111.36 4.74 8 6 0 121.67 5.16 8 6 0 114.45 4.92 -8 -6 -1 25.30 1.90 -8 -6 -1 27.42 2.16 8 6 1 26.34 1.70 8 6 1 27.63 1.77 -8 -6 -2 220.69 8.99 -8 -6 -2 227.24 9.10 8 6 2 238.37 9.47 8 6 2 240.48 9.57 -8 -6 -3 102.26 4.67 -8 -6 -3 91.20 4.22 8 6 3 92.85 4.20 8 6 3 90.90 4.14 -8 -6 -4 17.89 1.70 8 6 4 17.42 1.74 8 6 4 17.39 1.88 -8 -6 -5 6.28 1.46 8 6 5 6.52 1.37 8 6 5 7.16 1.21 -8 -6 -6 9.14 1.93 8 6 6 6.17 1.25 8 6 6 6.61 1.47 -8 -6 -7 45.83 3.00 8 6 7 41.25 2.39 8 6 7 37.49 2.48 -8 -6 -8 252.22 10.22 8 6 8 257.94 10.38 8 6 8 242.89 9.89 -8 -6 -9 13.94 2.29 8 6 9 17.77 1.68 8 6 9 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2.05 8 6 27 6.15 2.08 -9 -7 27 -1.86 2.75 9 7 -27 2.17 1.97 -9 -7 26 8.29 2.16 9 7 -26 12.79 2.59 -9 -7 25 15.73 2.19 9 7 -25 19.18 2.70 -9 -7 24 7.01 2.55 9 7 -24 10.99 2.60 -9 -7 23 4.93 2.66 9 7 -23 1.85 2.08 -9 -7 22 -1.23 2.68 9 7 -22 5.08 2.64 -9 -7 21 0.86 2.70 9 7 -21 1.77 1.98 -9 -7 20 -1.85 2.67 9 7 -20 -4.03 2.85 -9 -7 19 3.03 1.90 9 7 -19 0.05 2.61 -9 -7 18 6.13 1.83 9 7 -18 8.22 2.48 -9 -7 17 1.81 2.10 9 7 -17 -0.32 1.76 -9 -7 16 26.28 2.43 9 7 -16 27.43 2.39 -9 -7 15 -0.32 1.42 9 7 -15 -0.01 1.61 -9 -7 14 36.14 2.40 9 7 -14 34.61 2.82 -9 -7 13 4.28 1.97 9 7 -13 4.14 2.16 -9 -7 12 0.22 1.34 9 7 -12 0.09 1.36 -9 -7 11 80.59 3.85 9 7 -11 89.62 4.31 9 7 -11 89.09 4.51 -9 -7 10 12.22 1.97 9 7 -10 16.22 2.10 9 7 -10 13.57 2.10 -9 -7 9 5.01 1.72 9 7 -9 3.50 1.69 9 7 -9 4.23 1.26 -9 -7 8 25.81 1.81 9 7 -8 25.38 1.80 9 7 -8 25.29 2.62 -9 -7 7 22.39 1.66 9 7 -7 20.94 2.34 9 7 -7 21.99 1.81 -9 -7 6 3.14 1.11 9 7 -6 2.18 2.09 9 7 -6 2.08 1.00 -9 -7 5 92.78 4.23 9 7 -5 93.15 4.11 9 7 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2.75 -9 -7 -12 84.80 4.23 9 7 12 76.67 4.02 9 7 12 75.77 3.96 -9 -7 -13 5.04 1.78 9 7 13 6.43 2.22 9 7 13 3.82 2.48 -9 -7 -14 4.10 2.34 9 7 14 2.44 1.78 9 7 14 -2.38 2.73 -9 -7 -15 11.22 2.06 9 7 15 12.30 2.04 9 7 15 10.64 2.27 -9 -7 -16 11.79 2.32 9 7 16 10.17 2.09 9 7 16 7.01 2.32 -9 -7 -17 157.04 7.10 9 7 17 150.11 7.22 9 7 17 149.96 6.55 -9 -7 -18 5.19 2.82 9 7 18 -4.02 2.81 9 7 18 1.73 2.22 -9 -7 -19 88.49 4.65 9 7 19 88.49 4.88 9 7 19 91.12 4.35 -9 -7 -20 1.23 2.08 9 7 20 1.60 2.46 9 7 20 5.38 2.35 -9 -7 -21 -0.66 2.09 9 7 21 1.55 2.14 9 7 21 1.43 2.09 -9 -7 -22 7.60 2.07 9 7 22 9.72 2.03 9 7 22 8.34 2.29 -9 -7 -23 56.28 3.24 9 7 23 53.91 3.64 9 7 23 53.26 3.18 -9 -7 -24 8.30 2.60 9 7 24 5.05 2.25 9 7 24 5.68 3.12 -9 -7 -25 0.43 1.77 9 7 25 3.46 1.77 9 7 25 0.67 2.77 -9 -7 -26 1.43 2.00 9 7 26 -0.77 2.41 9 7 26 -4.72 2.00 -10 -8 26 11.57 1.91 10 8 -26 8.59 2.75 -10 -8 25 14.18 2.08 10 8 -25 12.98 2.06 -10 -8 24 4.45 2.42 10 8 -24 10.95 2.94 -10 -8 23 5.13 2.62 10 8 -23 4.77 2.03 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7.66 1.78 -10 -8 2 9.44 1.47 10 8 -2 6.13 1.01 10 8 -2 7.00 1.64 -10 -8 1 63.58 3.03 -10 -8 1 65.94 3.24 10 8 -1 63.57 3.16 10 8 -1 62.67 3.01 -10 -8 0 5.06 1.39 -10 -8 0 2.59 1.26 10 8 0 6.48 1.31 10 8 0 4.92 1.40 -10 -8 -1 58.84 2.95 -10 -8 -1 59.44 3.26 10 8 1 61.94 2.94 10 8 1 60.37 3.07 -10 -8 -2 21.29 1.92 -10 -8 -2 22.54 1.79 10 8 2 24.97 1.70 10 8 2 25.24 2.03 -10 -8 -3 15.26 1.68 -10 -8 -3 14.88 1.88 10 8 3 17.24 1.87 10 8 3 16.04 1.43 -10 -8 -4 12.05 2.00 10 8 4 14.87 1.80 10 8 4 11.08 1.78 -10 -8 -5 83.90 4.09 10 8 5 83.90 3.92 10 8 5 89.54 4.12 -10 -8 -6 3.22 1.90 10 8 6 2.52 1.52 10 8 6 2.64 1.31 -10 -8 -7 2.83 2.00 10 8 7 1.29 1.68 10 8 7 2.11 1.39 -10 -8 -8 19.42 2.34 10 8 8 17.42 2.30 10 8 8 16.29 1.57 -10 -8 -9 28.47 2.65 10 8 9 30.35 2.71 10 8 9 27.64 1.93 -10 -8 -10 9.89 2.08 10 8 10 4.77 1.66 10 8 10 7.30 1.39 -10 -8 -11 86.53 4.30 10 8 11 80.14 4.08 10 8 11 93.08 4.44 -10 -8 -12 -0.75 2.14 10 8 12 -0.35 1.78 10 8 12 -1.20 1.34 -10 -8 -13 11.13 2.27 10 8 13 7.27 2.11 10 8 13 15.57 2.73 -10 -8 -14 -1.01 2.47 10 8 14 1.60 2.58 10 8 14 1.22 2.04 -10 -8 -15 79.83 4.68 -10 -8 -16 26.66 3.09 10 8 16 22.94 2.56 10 8 16 22.26 3.28 -10 -8 -17 1.71 2.11 10 8 17 5.10 2.29 10 8 17 -0.94 2.21 -10 -8 -18 119.49 6.09 10 8 18 113.24 6.06 10 8 18 128.14 5.66 -10 -8 -19 3.86 2.45 10 8 19 -0.80 2.31 10 8 19 0.61 1.63 -10 -8 -20 25.19 2.62 10 8 20 27.82 2.89 -10 -8 -21 8.60 2.27 10 8 21 6.42 2.34 10 8 21 1.03 1.66 -10 -8 -22 3.55 2.11 10 8 22 2.46 2.42 10 8 22 4.95 2.46 -10 -8 -23 2.24 2.04 10 8 23 3.29 1.72 10 8 23 2.43 2.40 -10 -8 -24 13.88 2.20 10 8 24 11.74 2.44 10 8 24 16.31 2.78 -10 -8 -25 22.33 2.84 10 8 25 22.69 2.22 10 8 25 25.27 2.60 -10 -8 -26 10.36 3.05 10 8 26 4.91 2.73 10 8 26 10.57 2.30 -11 -9 25 7.80 1.98 11 9 -25 4.74 2.03 -11 -9 24 7.71 1.93 11 9 -24 10.28 2.86 -11 -9 23 -1.79 1.74 11 9 -23 -1.64 1.98 -11 -9 22 -1.38 1.84 11 9 -22 -6.02 2.73 -11 -9 21 4.79 1.92 11 9 -21 5.46 2.76 -11 -9 20 47.90 3.53 11 9 -20 43.59 2.96 -11 -9 19 3.74 1.89 11 9 -19 4.24 2.58 11 9 -19 0.12 2.50 -11 -9 18 7.77 2.26 11 9 -18 -4.16 3.34 11 9 -18 4.74 2.80 -11 -9 17 0.29 2.32 11 9 -17 3.06 2.81 11 9 -17 -0.50 2.50 -11 -9 16 9.89 2.46 11 9 -16 7.29 2.87 11 9 -16 11.02 2.53 -11 -9 15 3.85 2.06 11 9 -15 1.53 2.20 11 9 -15 2.29 3.05 -11 -9 14 8.05 1.67 11 9 -14 9.98 2.19 11 9 -14 6.01 2.17 -11 -9 13 8.50 1.59 11 9 -13 6.61 2.05 11 9 -13 12.15 2.93 -11 -9 12 0.52 1.39 11 9 -12 3.79 2.60 11 9 -12 -0.10 1.97 -11 -9 11 0.77 1.71 11 9 -11 -1.13 1.76 11 9 -11 -0.33 1.90 -11 -9 10 -0.24 1.37 11 9 -10 -3.55 1.86 11 9 -10 0.14 1.72 -11 -9 9 2.42 1.74 11 9 -9 1.50 1.76 11 9 -9 1.88 1.74 -11 -9 8 119.71 5.13 11 9 -8 112.87 5.31 11 9 -8 123.85 5.42 -11 -9 7 0.12 1.59 11 9 -7 1.92 1.52 11 9 -7 -0.20 1.44 -11 -9 6 101.58 4.57 11 9 -6 98.57 4.26 11 9 -6 99.32 4.77 -11 -9 5 -0.29 1.31 11 9 -5 -0.44 1.72 11 9 -5 0.80 0.96 -11 -9 4 12.21 1.52 11 9 -4 15.35 1.94 11 9 -4 15.94 1.62 -11 -9 3 10.84 1.57 11 9 -3 12.50 1.44 11 9 -3 14.06 1.66 -11 -9 2 81.49 3.61 -11 -9 2 82.17 4.01 11 9 -2 79.91 3.80 11 9 -2 76.07 3.45 -11 -9 1 14.56 1.86 -11 -9 1 13.65 1.44 11 9 -1 12.75 1.40 11 9 -1 11.16 1.72 -11 -9 0 22.62 1.86 -11 -9 0 23.66 1.85 11 9 0 21.93 1.78 11 9 0 20.35 1.80 -11 -9 -1 39.53 2.59 -11 -9 -1 39.60 2.36 11 9 1 36.10 2.27 11 9 1 39.53 2.29 -11 -9 -2 22.90 1.93 -11 -9 -2 21.42 1.79 11 9 2 20.15 1.87 11 9 2 21.70 1.59 -11 -9 -3 0.00 1.46 -11 -9 -3 0.66 1.86 11 9 3 2.68 1.51 11 9 3 -1.06 1.04 -11 -9 -4 14.58 2.25 11 9 4 16.94 1.91 11 9 4 17.60 1.75 -11 -9 -5 9.65 2.16 11 9 5 8.77 1.26 11 9 5 5.93 1.62 -11 -9 -6 34.16 2.84 11 9 6 30.19 2.08 11 9 6 36.54 2.27 -11 -9 -7 5.59 1.52 11 9 7 6.67 1.26 11 9 7 5.81 1.87 -11 -9 -8 8.33 2.28 11 9 8 9.19 1.55 11 9 8 9.47 1.60 -11 -9 -9 1.85 2.41 11 9 9 2.42 1.43 11 9 9 2.20 1.51 -11 -9 -10 159.44 7.07 11 9 10 156.13 6.53 11 9 10 159.14 7.06 -11 -9 -11 25.86 2.81 11 9 11 26.14 2.29 11 9 11 31.73 2.51 -11 -9 -12 22.33 2.73 11 9 12 24.42 2.32 11 9 12 24.60 2.02 -11 -9 -13 6.82 2.81 11 9 13 9.71 2.11 11 9 13 11.05 2.72 -11 -9 -14 53.24 3.78 11 9 14 60.46 3.60 11 9 14 59.25 3.47 -11 -9 -15 13.48 2.72 11 9 15 12.84 2.22 11 9 15 13.20 2.28 -11 -9 -16 32.17 2.80 11 9 16 41.06 3.08 11 9 16 38.47 2.95 -11 -9 -17 38.68 3.58 11 9 17 41.48 3.70 11 9 17 39.32 2.90 -11 -9 -18 1.63 1.99 11 9 18 0.22 2.19 11 9 18 1.52 1.70 -11 -9 -19 29.01 3.21 11 9 19 27.96 2.42 11 9 19 28.75 3.19 -11 -9 -20 10.11 2.22 11 9 20 12.73 2.42 11 9 20 12.19 2.28 -11 -9 -21 17.83 2.21 11 9 21 17.65 2.17 11 9 21 17.00 2.60 -11 -9 -22 20.11 2.77 11 9 22 24.20 2.74 11 9 22 23.17 3.33 -11 -9 -23 -0.21 2.43 11 9 23 6.29 3.16 11 9 23 0.71 1.90 -11 -9 -24 -0.14 2.54 11 9 24 0.13 2.84 11 9 24 2.34 2.69 -11 -9 -25 18.60 2.34 11 9 25 19.97 2.31 11 9 25 19.70 2.08 -12 -10 24 11.48 2.05 12 10 -24 9.98 2.76 12 10 -24 16.61 3.82 -12 -10 23 7.36 1.96 -12 -10 22 1.74 2.55 12 10 -22 3.03 2.76 12 10 -22 -0.63 2.55 -12 -10 21 7.50 1.90 12 10 -21 4.59 2.62 12 10 -21 3.28 3.50 -12 -10 20 4.70 2.43 12 10 -20 7.79 2.58 12 10 -20 3.24 2.45 -12 -10 19 20.17 2.21 12 10 -19 25.45 2.88 12 10 -19 16.73 3.52 -12 -10 18 1.87 2.31 12 10 -18 0.37 2.58 12 10 -18 4.86 3.37 -12 -10 17 26.21 2.63 12 10 -17 21.98 2.94 12 10 -17 24.39 3.51 -12 -10 16 -1.38 1.58 12 10 -16 3.69 2.52 12 10 -16 -1.98 3.07 -12 -10 15 7.00 1.66 12 10 -15 7.96 2.33 12 10 -15 6.35 2.41 -12 -10 14 0.99 1.46 12 10 -14 0.05 2.37 12 10 -14 3.73 2.94 -12 -10 13 7.13 2.03 12 10 -13 12.10 2.90 12 10 -13 8.43 2.27 -12 -10 12 82.84 3.95 12 10 -12 79.23 4.66 12 10 -12 83.60 4.23 -12 -10 11 -2.94 1.94 12 10 -11 2.50 2.07 12 10 -11 0.59 1.97 -12 -10 10 0.16 1.85 12 10 -10 2.05 1.89 12 10 -10 1.81 1.88 -12 -10 9 2.19 1.67 -12 -10 8 1.38 1.93 12 10 -8 4.89 1.17 12 10 -8 5.98 2.16 -12 -10 7 120.09 5.15 12 10 -7 112.72 5.36 12 10 -7 112.87 4.78 -12 -10 6 5.31 1.46 12 10 -6 8.93 1.41 12 10 -6 7.80 1.96 -12 -10 5 10.36 1.77 12 10 -5 15.58 1.42 12 10 -5 16.70 2.05 -12 -10 4 2.93 1.46 12 10 -4 5.52 1.36 12 10 -4 0.77 1.62 -12 -10 3 54.39 2.78 12 10 -3 51.54 2.55 12 10 -3 53.64 2.96 -12 -10 2 15.84 1.80 -12 -10 2 13.03 1.99 12 10 -2 15.58 1.53 12 10 -2 14.33 1.62 -12 -10 1 25.21 1.96 -12 -10 1 24.95 2.31 12 10 -1 27.43 1.78 12 10 -1 26.55 2.00 -12 -10 0 70.00 3.48 -12 -10 0 71.07 3.41 12 10 0 67.04 3.23 12 10 0 67.37 3.25 -12 -10 -1 5.12 1.81 -12 -10 -1 3.08 1.33 12 10 1 3.93 1.36 12 10 1 3.23 1.15 -12 -10 -2 69.32 3.59 -12 -10 -2 68.61 3.47 12 10 2 64.22 3.14 12 10 2 66.91 3.11 -12 -10 -3 2.46 1.65 -12 -10 -3 5.90 2.05 12 10 3 0.59 1.16 12 10 3 0.45 1.23 -12 -10 -4 17.41 2.04 12 10 4 20.18 1.81 12 10 4 16.68 1.55 -12 -10 -5 8.19 2.06 12 10 5 7.11 1.56 12 10 5 3.91 1.27 -12 -10 -6 45.44 3.24 12 10 6 43.69 2.38 12 10 6 39.34 2.56 -12 -10 -7 156.51 6.90 12 10 7 158.47 6.83 12 10 7 155.76 6.59 -12 -10 -8 20.12 2.06 12 10 8 18.15 2.21 12 10 8 23.91 2.05 -12 -10 -9 44.61 2.96 12 10 9 48.40 2.83 12 10 9 52.24 3.27 -12 -10 -10 123.55 5.75 12 10 10 114.97 5.37 12 10 10 117.68 5.34 -12 -10 -11 13.80 2.61 12 10 11 8.38 1.55 12 10 11 10.75 2.67 -12 -10 -12 59.82 3.81 12 10 12 57.36 3.31 12 10 12 62.20 3.87 -12 -10 -13 8.59 1.89 12 10 13 10.87 2.22 12 10 13 8.60 2.68 -12 -10 -14 1.43 2.92 12 10 14 1.88 2.02 12 10 14 4.23 1.95 -12 -10 -15 52.14 3.37 12 10 15 45.28 3.06 12 10 15 52.97 3.38 -12 -10 -16 1.56 1.91 12 10 16 -1.39 2.65 12 10 16 0.09 2.27 -12 -10 -17 1.92 1.89 -12 -10 -18 -2.64 2.69 12 10 18 3.12 1.64 12 10 18 1.94 2.22 -12 -10 -19 20.90 2.78 12 10 19 15.88 1.90 12 10 19 23.69 3.41 -12 -10 -20 -2.89 2.60 12 10 20 0.47 2.26 -12 -10 -21 2.06 2.01 12 10 21 3.23 2.28 12 10 21 1.21 1.66 -12 -10 -22 2.28 2.43 12 10 22 1.80 3.04 12 10 22 2.24 2.48 -12 -10 -23 4.02 2.91 12 10 23 2.67 2.94 12 10 23 2.87 1.85 -12 -10 -24 17.51 3.09 12 10 24 15.54 2.89 12 10 24 18.01 2.94 -13 -11 23 3.70 2.31 13 11 -23 9.85 2.77 13 11 -23 1.69 3.68 -13 -11 22 6.29 1.89 13 11 -22 6.30 2.36 13 11 -22 3.34 2.53 -13 -11 21 2.75 2.51 13 11 -21 -1.12 1.90 13 11 -21 -0.40 3.48 -13 -11 20 10.05 1.96 13 11 -20 5.54 2.72 13 11 -20 3.64 2.50 -13 -11 19 10.45 1.94 13 11 -19 9.45 2.68 13 11 -19 16.55 3.44 -13 -11 18 4.66 1.79 13 11 -18 5.29 3.36 13 11 -18 8.98 2.37 -13 -11 17 -0.01 1.70 13 11 -17 -0.97 2.96 13 11 -17 0.80 1.74 -13 -11 16 0.95 1.86 13 11 -16 0.84 1.75 13 11 -16 -2.90 2.12 -13 -11 15 3.13 1.89 13 11 -15 4.32 2.22 13 11 -15 5.50 2.95 -13 -11 14 5.09 2.20 13 11 -14 10.73 2.28 13 11 -14 8.53 2.42 -13 -11 13 -0.29 2.08 13 11 -13 2.64 2.18 13 11 -13 3.22 2.77 -13 -11 12 19.22 1.90 13 11 -12 21.31 2.65 13 11 -12 15.62 3.10 -13 -11 11 46.96 3.01 13 11 -11 48.80 3.11 13 11 -11 46.38 3.03 -13 -11 10 4.91 1.91 13 11 -10 0.96 1.93 13 11 -10 2.22 2.44 -13 -11 9 24.77 2.10 13 11 -9 24.97 2.27 13 11 -9 26.03 3.22 -13 -11 8 13.57 1.61 -13 -11 7 18.72 2.09 13 11 -7 22.88 1.79 13 11 -7 21.81 1.95 -13 -11 6 1.20 1.73 13 11 -6 4.08 1.30 13 11 -6 7.14 1.92 -13 -11 5 3.50 1.58 13 11 -5 1.97 0.89 13 11 -5 2.40 1.58 -13 -11 4 2.50 1.47 13 11 -4 4.61 1.74 13 11 -4 5.54 1.16 -13 -11 3 59.99 3.10 13 11 -3 55.98 3.13 13 11 -3 57.02 2.78 -13 -11 2 6.45 1.53 13 11 -2 4.72 1.67 13 11 -2 5.46 1.15 -13 -11 1 80.21 3.79 -13 -11 1 82.24 4.13 13 11 -1 70.81 3.20 13 11 -1 81.72 3.65 -13 -11 0 18.38 1.85 -13 -11 0 20.95 2.09 13 11 0 16.53 1.65 13 11 0 18.46 1.52 -13 -11 -1 2.09 1.54 -13 -11 -1 1.52 1.35 13 11 1 2.45 1.35 13 11 1 3.21 1.22 -13 -11 -2 2.84 1.87 -13 -11 -2 3.03 1.54 13 11 2 5.61 1.43 13 11 2 4.52 1.40 -13 -11 -3 20.72 2.25 13 11 3 18.34 1.61 13 11 3 20.50 1.76 -13 -11 -4 -2.86 1.88 13 11 4 0.47 1.34 13 11 4 1.54 1.45 -13 -11 -5 4.54 2.19 13 11 5 5.33 1.48 13 11 5 5.74 1.51 -13 -11 -6 0.87 2.10 13 11 6 -0.52 1.35 13 11 6 -0.29 1.53 -13 -11 -7 2.89 2.29 13 11 7 1.73 1.26 13 11 7 1.38 1.59 -13 -11 -8 0.26 2.29 13 11 8 2.73 2.00 13 11 8 3.29 1.75 -13 -11 -9 20.31 2.70 -13 -11 -10 2.97 2.44 13 11 10 -0.21 1.30 13 11 10 0.76 2.04 -13 -11 -11 44.67 3.02 13 11 11 43.09 3.24 13 11 11 45.58 2.95 -13 -11 -12 30.71 2.63 13 11 12 30.49 3.10 13 11 12 26.75 2.61 -13 -11 -13 21.52 2.44 13 11 13 22.42 3.43 13 11 13 17.48 1.95 -13 -11 -14 3.15 2.78 13 11 14 1.03 1.85 13 11 14 6.07 1.68 -13 -11 -15 11.93 2.14 13 11 15 18.52 2.07 13 11 15 12.06 2.87 -13 -11 -16 12.51 2.72 13 11 16 10.97 2.15 13 11 16 11.17 3.02 -13 -11 -17 5.59 2.88 13 11 17 5.05 3.13 13 11 17 3.42 1.95 -13 -11 -18 12.34 2.07 13 11 18 6.62 2.38 13 11 18 8.17 3.07 -13 -11 -19 24.36 2.70 13 11 19 24.81 2.10 13 11 19 24.88 2.73 -13 -11 -20 4.00 2.78 13 11 20 -1.10 2.36 13 11 20 2.82 3.03 -13 -11 -21 25.12 3.02 13 11 21 26.71 2.56 13 11 21 24.48 2.68 -13 -11 -22 4.25 2.11 13 11 22 5.69 2.72 13 11 22 7.02 2.48 -13 -11 -23 2.81 3.06 13 11 23 -2.63 2.32 13 11 23 3.14 2.95 -14 -12 22 9.19 1.95 14 12 -22 6.61 2.63 14 12 -22 8.52 3.40 -14 -12 21 0.32 2.50 14 12 -21 0.54 2.46 14 12 -21 -0.77 2.44 -14 -12 20 2.12 1.82 14 12 -20 -1.80 2.40 14 12 -20 -3.53 2.36 -14 -12 19 16.29 1.97 14 12 -19 8.74 2.66 14 12 -19 13.04 2.60 -14 -12 18 13.18 1.90 14 12 -18 15.70 2.74 14 12 -18 15.26 2.69 -14 -12 17 13.85 2.44 14 12 -17 12.15 2.58 14 12 -17 11.44 2.56 -14 -12 16 16.29 2.27 14 12 -16 10.58 2.51 14 12 -16 10.70 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4 163.13 6.78 -10 -6 -5 -3.57 1.92 -10 -6 -5 -1.61 1.41 10 6 5 0.79 1.22 10 6 5 0.77 1.30 -10 -6 -6 105.12 4.95 10 6 6 101.35 4.74 10 6 6 109.93 4.98 -10 -6 -7 0.23 1.57 10 6 7 0.48 1.61 10 6 7 0.55 1.99 -10 -6 -8 5.21 2.23 10 6 8 3.39 1.94 10 6 8 1.33 2.06 -10 -6 -9 15.82 2.36 10 6 9 15.23 1.76 10 6 9 11.67 2.45 -10 -6 -10 61.27 3.65 10 6 10 62.69 3.44 10 6 10 58.32 3.11 -10 -6 -11 62.92 3.64 10 6 11 60.10 3.14 10 6 11 63.72 3.54 -10 -6 -12 58.22 3.72 10 6 12 66.16 3.97 10 6 12 64.59 3.60 -10 -6 -13 -0.68 1.65 10 6 13 0.97 1.45 10 6 13 2.15 1.83 -10 -6 -14 13.57 2.36 10 6 14 16.34 2.85 10 6 14 10.77 2.25 -10 -6 -15 4.06 2.33 10 6 15 2.45 2.64 10 6 15 2.34 2.39 -10 -6 -16 1.46 1.86 10 6 16 0.56 2.13 10 6 16 1.74 1.97 -10 -6 -17 6.58 2.74 10 6 17 12.24 2.37 10 6 17 11.00 2.09 -10 -6 -18 55.28 3.69 10 6 18 58.71 3.80 10 6 18 53.28 3.35 -10 -6 -19 4.93 3.11 10 6 19 -2.29 2.28 10 6 19 4.22 3.08 -10 -6 -20 31.81 3.31 10 6 20 34.23 2.95 10 6 20 31.62 2.94 -10 -6 -21 0.37 2.04 10 6 21 0.49 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-12 5.82 2.79 -11 -7 11 -2.97 1.36 11 7 -11 -1.58 2.24 11 7 -11 -1.44 2.04 -11 -7 10 4.01 1.90 11 7 -10 2.25 2.03 11 7 -10 3.80 2.13 -11 -7 9 34.80 2.66 11 7 -9 34.03 2.48 11 7 -9 35.19 3.06 -11 -7 8 39.64 2.40 11 7 -8 38.05 2.31 11 7 -8 40.69 3.44 -11 -7 7 9.51 1.51 11 7 -7 9.00 1.69 11 7 -7 8.60 2.44 -11 -7 6 15.83 1.91 11 7 -6 22.07 1.74 11 7 -6 20.24 2.03 -11 -7 5 4.07 1.32 11 7 -5 3.88 1.53 11 7 -5 1.53 1.17 -11 -7 4 27.24 2.19 11 7 -4 23.34 2.05 11 7 -4 24.21 2.28 -11 -7 3 35.69 2.42 -11 -7 3 35.62 2.38 11 7 -3 35.97 2.33 11 7 -3 40.00 2.49 -11 -7 2 79.16 3.84 -11 -7 2 79.53 4.06 11 7 -2 90.67 4.19 11 7 -2 88.19 4.30 -11 -7 1 0.64 1.14 -11 -7 1 -2.82 1.71 11 7 -1 0.54 1.06 11 7 -1 0.02 1.76 -11 -7 0 44.21 2.64 -11 -7 0 40.72 2.83 11 7 0 43.16 2.49 11 7 0 47.19 2.71 -11 -7 -1 83.97 4.08 -11 -7 -1 87.74 4.19 11 7 1 80.59 3.88 11 7 1 85.25 3.97 -11 -7 -2 0.23 1.67 -11 -7 -2 1.54 1.74 11 7 2 1.09 1.43 11 7 2 -1.08 1.72 -11 -7 -3 0.19 1.86 -11 -7 -3 2.65 1.30 11 7 3 1.21 1.65 11 7 3 3.03 1.78 -11 -7 -4 103.39 4.69 -11 -7 -4 100.53 4.96 11 7 4 108.43 4.82 11 7 4 105.72 4.67 -11 -7 -5 79.38 4.26 11 7 5 72.52 3.73 11 7 5 82.92 3.95 -11 -7 -6 3.02 1.62 11 7 6 0.46 1.86 11 7 6 3.23 1.30 -11 -7 -7 19.83 2.02 11 7 7 19.32 1.73 11 7 7 21.36 1.95 -11 -7 -8 1.48 1.91 11 7 8 1.91 2.03 11 7 8 4.70 1.76 -11 -7 -9 1.34 1.63 11 7 9 2.76 1.33 -11 -7 -10 39.69 3.11 11 7 10 32.27 2.21 11 7 10 35.20 2.50 -11 -7 -11 49.73 3.10 -11 -7 -12 52.29 3.47 11 7 12 51.54 3.19 11 7 12 52.05 3.26 -11 -7 -13 2.27 2.42 11 7 13 1.28 1.48 11 7 13 2.76 2.60 -11 -7 -14 -0.11 2.53 11 7 14 0.37 1.95 11 7 14 2.02 1.89 -11 -7 -15 19.41 2.69 11 7 15 11.40 2.28 11 7 15 19.81 2.51 -11 -7 -16 19.58 2.40 11 7 16 28.96 2.68 11 7 16 21.55 2.55 -11 -7 -17 4.51 2.97 11 7 17 6.63 2.98 11 7 17 5.16 2.20 -11 -7 -18 2.12 2.08 11 7 18 -0.01 2.18 11 7 18 -0.08 2.29 -11 -7 -19 5.96 2.85 11 7 19 6.18 3.05 11 7 19 10.14 2.38 -11 -7 -20 3.44 2.05 11 7 20 0.78 1.66 11 7 20 4.40 2.26 -11 -7 -21 23.64 2.55 11 7 21 22.87 2.14 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9 -14 6.83 3.12 -13 -9 13 10.51 2.25 13 9 -13 4.23 2.95 13 9 -13 10.02 2.49 -13 -9 12 10.99 2.08 13 9 -12 6.77 2.30 13 9 -12 7.74 3.11 -13 -9 11 -2.32 1.97 13 9 -11 6.16 2.19 13 9 -11 -0.09 2.10 -13 -9 10 7.47 1.52 13 9 -10 11.99 2.62 13 9 -10 5.52 2.00 -13 -9 9 8.09 1.56 13 9 -9 7.53 2.14 13 9 -9 8.84 2.09 -13 -9 8 9.37 1.98 13 9 -8 5.33 2.56 13 9 -8 3.52 1.81 -13 -9 7 59.68 3.34 13 9 -7 63.37 3.82 13 9 -7 62.80 3.34 -13 -9 6 12.13 1.52 13 9 -6 12.34 1.71 13 9 -6 13.72 2.37 -13 -9 5 11.77 2.00 13 9 -5 14.71 1.83 13 9 -5 17.97 2.20 -13 -9 4 11.05 1.86 13 9 -4 11.35 2.12 13 9 -4 11.05 1.59 -13 -9 3 8.18 1.89 -13 -9 3 7.61 1.68 13 9 -3 7.46 1.63 13 9 -3 4.82 1.98 -13 -9 2 17.49 2.43 -13 -9 2 22.93 2.18 13 9 -2 18.41 1.75 13 9 -2 18.05 1.45 -13 -9 1 5.00 1.54 -13 -9 1 6.34 2.10 13 9 -1 4.05 1.35 13 9 -1 8.59 1.84 -13 -9 0 37.16 2.38 -13 -9 0 29.01 2.25 13 9 0 32.45 2.21 13 9 0 32.97 2.22 -13 -9 -1 16.99 2.06 -13 -9 -1 17.18 2.04 13 9 1 18.69 1.82 13 9 1 17.97 1.76 -13 -9 -2 19.02 2.08 -13 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9 18 19.53 2.55 -13 -9 -19 6.69 3.08 13 9 19 4.30 2.24 13 9 19 10.22 3.24 -13 -9 -20 4.65 2.36 13 9 20 4.56 1.67 13 9 20 5.05 2.30 -13 -9 -21 27.95 3.33 13 9 21 14.97 3.13 13 9 21 18.50 1.97 -13 -9 -22 0.58 2.81 13 9 22 -4.18 2.97 -13 -9 -23 14.91 2.91 13 9 23 22.90 2.45 13 9 23 22.66 2.24 -13 -9 -24 -2.61 2.41 13 9 24 -0.32 1.93 13 9 24 -1.02 2.54 -14 -10 23 0.10 1.79 14 10 -23 4.17 2.07 14 10 -23 0.27 2.51 -14 -10 22 -0.08 2.53 14 10 -22 4.21 3.34 14 10 -22 2.67 2.84 -14 -10 21 1.27 1.77 14 10 -21 -0.16 2.55 14 10 -21 1.11 2.69 -14 -10 20 5.41 2.43 14 10 -20 3.86 3.47 14 10 -20 2.21 2.56 -14 -10 19 15.77 2.73 14 10 -19 12.72 2.54 14 10 -19 13.35 2.65 -14 -10 18 3.43 2.55 14 10 -18 1.36 1.84 14 10 -18 -2.74 2.33 -14 -10 17 21.10 2.87 14 10 -17 19.87 2.59 14 10 -17 19.80 2.93 -14 -10 16 10.90 1.88 14 10 -16 8.63 2.64 14 10 -16 11.09 3.21 -14 -10 15 16.15 2.52 14 10 -15 18.80 2.75 14 10 -15 13.70 2.53 -14 -10 14 -2.96 1.59 14 10 -14 -1.81 2.28 14 10 -14 -2.64 2.10 -14 -10 13 19.19 1.95 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6 -13 7.52 2.14 12 6 -13 5.16 2.31 -12 -6 12 24.67 2.34 12 6 -12 31.12 2.91 12 6 -12 26.43 2.71 -12 -6 11 19.41 2.40 12 6 -11 23.25 2.53 12 6 -11 21.78 2.54 -12 -6 10 14.68 1.78 12 6 -10 19.06 2.71 12 6 -10 12.95 2.01 -12 -6 9 0.39 1.40 12 6 -9 -1.16 2.81 12 6 -9 3.79 1.43 -12 -6 8 57.43 3.09 12 6 -8 62.03 3.45 12 6 -8 59.07 3.50 -12 -6 7 45.21 2.98 12 6 -7 45.48 2.77 12 6 -7 46.36 3.50 -12 -6 6 115.35 5.31 12 6 -6 102.26 4.57 12 6 -6 102.71 5.18 -12 -6 5 3.23 1.46 12 6 -5 -0.37 1.27 12 6 -5 0.08 2.06 -12 -6 4 -0.65 2.30 -12 -6 4 0.45 1.30 12 6 -4 2.74 2.29 12 6 -4 1.51 1.25 -12 -6 3 11.81 1.58 -12 -6 3 10.96 1.86 12 6 -3 13.63 2.35 12 6 -3 9.29 1.78 -12 -6 2 30.09 2.77 -12 -6 2 29.73 2.35 12 6 -2 32.48 2.35 12 6 -2 29.61 1.96 -12 -6 1 2.37 2.16 -12 -6 1 6.64 1.93 12 6 -1 5.36 2.14 12 6 -1 3.38 1.74 -12 -6 0 8.40 1.79 -12 -6 0 9.41 1.81 12 6 0 8.87 1.82 12 6 0 5.90 1.54 -12 -6 -1 2.04 2.05 -12 -6 -1 -0.06 1.74 12 6 1 0.89 1.31 12 6 1 2.08 2.02 -12 -6 -2 3.73 1.69 -12 -6 -2 4.38 1.47 12 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0.58 1.83 18 -22 -5 1.91 2.16 -18 22 4 0.06 2.19 18 -22 -4 2.16 2.12 18 -22 -4 3.49 2.50 -18 22 3 3.96 2.20 18 -22 -3 3.21 2.48 18 -22 -3 6.07 1.86 -18 22 2 2.28 2.82 -18 22 2 2.10 2.67 18 -22 -2 -0.73 1.75 18 -22 -2 -0.11 3.15 -18 22 1 9.40 3.71 18 -22 -1 7.44 2.99 18 -22 -1 4.69 2.25 -18 22 0 5.23 3.84 -18 22 0 1.39 2.74 18 -22 0 6.54 2.54 18 -22 0 7.02 2.22 -18 22 -1 9.26 2.70 -18 22 -1 13.25 2.41 18 -22 1 4.86 2.12 18 -22 1 8.30 3.16 -18 22 -2 2.83 2.56 -18 22 -2 2.32 3.08 18 -22 2 -0.85 1.71 18 -22 2 0.06 3.03 -18 22 -3 35.22 3.16 -18 22 -3 35.93 3.07 18 -22 3 35.53 2.45 18 -22 3 31.18 2.63 -18 22 -4 1.81 2.48 -18 22 -4 5.09 2.15 18 -22 4 5.43 1.78 18 -22 4 0.98 2.94 -18 22 -5 6.62 3.30 -18 22 -5 6.59 3.44 18 -22 5 7.68 1.89 18 -22 5 13.73 2.28 -18 22 -6 5.16 3.02 -18 22 -6 9.98 2.52 18 -22 6 9.76 2.20 -19 21 6 8.60 3.12 19 -21 -6 -5.55 2.84 19 -21 -6 1.94 2.71 -19 21 5 -0.43 2.95 19 -21 -5 -1.85 2.80 19 -21 -5 0.81 2.53 -19 21 4 21.93 3.31 19 -21 -4 26.69 3.11 19 -21 -4 27.46 2.35 -19 21 3 2.62 2.89 19 -21 -3 6.41 2.67 19 -21 -3 3.57 1.88 -19 21 2 19.96 3.50 -19 21 2 18.91 2.49 19 -21 -2 19.99 2.20 19 -21 -2 17.95 2.52 -19 21 1 8.07 3.57 -19 21 1 5.89 2.30 19 -21 -1 5.68 2.73 19 -21 -1 5.60 2.36 -19 21 0 3.40 2.28 -19 21 0 3.89 3.70 19 -21 0 2.69 2.55 19 -21 0 0.41 2.56 -19 21 -1 0.67 2.93 -19 21 -1 2.26 2.44 19 -21 1 -0.46 3.10 19 -21 1 4.75 2.12 -19 21 -2 15.12 2.55 -19 21 -2 19.50 3.24 19 -21 2 18.89 2.80 19 -21 2 20.45 2.15 -19 21 -3 7.43 2.27 -19 21 -3 4.73 2.34 19 -21 3 5.54 2.40 19 -21 3 1.62 1.79 -19 21 -4 0.21 2.32 -19 21 -4 -1.81 2.60 19 -21 4 0.64 1.82 19 -21 4 1.58 2.98 -19 21 -5 5.52 2.40 -19 21 -5 3.72 3.17 19 -21 5 6.18 1.91 19 -21 5 0.72 2.11 -19 21 -6 10.04 2.68 -19 21 -6 6.00 2.45 19 -21 6 9.77 2.37 -20 20 6 -1.09 2.95 -20 20 5 19.15 3.07 20 -20 -5 23.77 2.68 20 -20 -5 18.48 3.51 -20 20 4 3.49 2.87 20 -20 -4 7.01 1.91 20 -20 -4 5.32 3.29 -20 20 3 28.72 2.99 -20 20 3 35.88 3.26 20 -20 -3 35.21 2.51 20 -20 -3 41.05 3.94 -20 20 2 15.28 3.41 -20 20 2 9.29 2.96 20 -20 -2 13.36 3.50 20 -20 -2 17.79 2.06 -20 20 1 29.41 3.85 -20 20 1 24.70 3.32 20 -20 -1 30.21 2.70 20 -20 -1 30.44 3.71 -20 20 0 -2.40 2.94 -20 20 0 0.54 3.51 20 -20 0 5.93 2.33 20 -20 0 0.80 2.46 20 -20 1 -0.82 2.45 20 -20 1 1.36 2.27 -20 20 -2 1.97 2.12 -20 20 -2 -1.12 2.32 20 -20 2 -0.20 2.93 20 -20 2 -1.90 2.43 -20 20 -3 5.80 2.42 -20 20 -3 6.57 2.60 20 -20 3 4.05 3.19 20 -20 3 5.75 2.52 -20 20 -4 -0.06 2.86 -20 20 -4 1.66 2.36 20 -20 4 -2.55 2.51 20 -20 4 5.80 3.30 -20 20 -5 2.13 2.12 -20 20 -5 4.51 3.12 20 -20 5 0.56 2.62 20 -20 5 5.94 2.39 -21 19 5 3.51 2.59 -21 19 4 1.61 2.32 21 -19 -4 2.67 3.05 21 -19 -4 2.64 2.49 -21 19 3 1.21 2.39 -21 19 3 1.05 2.30 21 -19 -3 1.46 1.98 21 -19 -3 0.07 3.32 -21 19 2 -0.19 2.31 -21 19 2 -0.37 2.48 21 -19 -2 2.20 3.43 21 -19 -2 0.70 1.90 -21 19 1 2.64 2.52 -21 19 1 1.88 2.56 21 -19 -1 4.46 3.45 21 -19 -1 1.04 1.94 -21 19 0 38.30 3.32 -21 19 0 34.67 3.05 21 -19 0 34.14 3.75 21 -19 0 31.42 2.49 -21 19 -1 5.57 2.43 -21 19 -1 8.13 2.92 21 -19 1 10.38 3.27 21 -19 1 1.65 1.86 -21 19 -2 -3.69 2.93 -21 19 -2 2.69 2.47 21 -19 2 -1.69 1.87 21 -19 2 -1.61 2.35 -21 19 -3 8.42 1.98 -21 19 -3 2.72 2.38 21 -19 3 5.62 1.93 21 -19 3 1.37 2.31 -21 19 -4 1.41 2.38 -21 19 -4 1.04 1.90 21 -19 4 1.04 1.96 21 -19 4 1.62 2.29 -21 19 -5 1.49 2.51 -22 18 2 -2.99 2.51 22 -18 -2 4.04 2.95 -22 18 1 -5.66 3.06 -22 18 1 -1.47 2.58 22 -18 -1 0.68 2.64 22 -18 -1 3.76 2.93 -22 18 0 7.16 2.99 -22 18 0 -2.29 2.48 22 -18 0 1.55 3.02 22 -18 0 4.79 2.60 -22 18 -1 2.31 2.84 -22 18 -1 3.06 2.64 22 -18 1 0.68 3.07 22 -18 1 1.66 2.73 -22 18 -2 2.83 2.78 -22 18 -2 7.47 2.87 22 -18 2 9.91 3.19 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 91579 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.14180(2) 0.25827(2) 0.22436(2) 0.01155(11) Uani 1 1 d . . . . . Mg1 Mg 0.04067(3) 0.28322(3) 0.30376(3) 0.01243(14) Uani 1 1 d . . . . . N1 N 0.12916(8) 0.24544(7) 0.29628(7) 0.0131(3) Uani 1 1 d . . . . . C1 C 0.06948(9) 0.28570(8) 0.19707(9) 0.0128(4) Uani 1 1 d . . . . . P2 P 0.06306(2) 0.33346(2) 0.13571(2) 0.01183(11) Uani 1 1 d . . . . . N2 N -0.01565(8) 0.33460(7) 0.12410(8) 0.0142(3) Uani 1 1 d . . . . . C2 C 0.17227(9) 0.18902(9) 0.19121(9) 0.0149(4) Uani 1 1 d . . . . . C3 C 0.13401(10) 0.15643(9) 0.15045(9) 0.0169(4) Uani 1 1 d . . . . . H3 H 0.0925 0.1712 0.1386 0.020 Uiso 1 1 calc R U . . . C4 C 0.15579(11) 0.10270(10) 0.12708(10) 0.0222(4) Uani 1 1 d . . . . . H4 H 0.1296 0.0813 0.0989 0.027 Uiso 1 1 calc R U . . . C5 C 0.21573(12) 0.08027(10) 0.14493(11) 0.0244(5) Uani 1 1 d . . . . . H5 H 0.2309 0.0437 0.1288 0.029 Uiso 1 1 calc R U . . . C6 C 0.25366(11) 0.11151(10) 0.18658(11) 0.0231(5) Uani 1 1 d . . . . . H6 H 0.2945 0.0959 0.1991 0.028 Uiso 1 1 calc R U . . . C7 C 0.23241(10) 0.16524(9) 0.21005(10) 0.0186(4) Uani 1 1 d . . . . . H7 H 0.2585 0.1860 0.2388 0.022 Uiso 1 1 calc R U . . . C8 C 0.20915(9) 0.31030(9) 0.21241(9) 0.0158(4) Uani 1 1 d . . . . . C9 C 0.20733(10) 0.36461(9) 0.24347(10) 0.0179(4) Uani 1 1 d . . . . . H9 H 0.1707 0.3741 0.2678 0.022 Uiso 1 1 calc R U . . . C10 C 0.25843(11) 0.40475(10) 0.23919(11) 0.0242(5) Uani 1 1 d . . . . . H10 H 0.2568 0.4412 0.2609 0.029 Uiso 1 1 calc R U . . . C11 C 0.31172(12) 0.39171(12) 0.20338(12) 0.0313(6) Uani 1 1 d . . . . . H11 H 0.3471 0.4188 0.2012 0.038 Uiso 1 1 calc R U . . . C12 C 0.31331(12) 0.33918(12) 0.17066(12) 0.0312(5) Uani 1 1 d . . . . . H12 H 0.3493 0.3306 0.1452 0.037 Uiso 1 1 calc R U . . . C13 C 0.26201(11) 0.29875(10) 0.17502(10) 0.0223(4) Uani 1 1 d . . . . . H13 H 0.2632 0.2629 0.1522 0.027 Uiso 1 1 calc R U . . . C14 C 0.10360(9) 0.31908(9) 0.06324(9) 0.0152(4) Uani 1 1 d . . . . . C15 C 0.14215(11) 0.26982(10) 0.05182(10) 0.0224(4) Uani 1 1 d . . . . . H15 H 0.1481 0.2406 0.0825 0.027 Uiso 1 1 calc R U . . . C16 C 0.17236(13) 0.26269(11) -0.00452(12) 0.0308(5) Uani 1 1 d . . . . . H16 H 0.1979 0.2283 -0.0121 0.037 Uiso 1 1 calc R U . . . C17 C 0.16512(13) 0.30552(12) -0.04918(11) 0.0328(6) Uani 1 1 d . . . . . H17 H 0.1870 0.3014 -0.0869 0.039 Uiso 1 1 calc R U . . . C18 C 0.12585(12) 0.35451(11) -0.03870(10) 0.0254(5) Uani 1 1 d . . . . . H18 H 0.1202 0.3837 -0.0695 0.030 Uiso 1 1 calc R U . . . C19 C 0.09491(10) 0.36103(9) 0.01657(9) 0.0175(4) Uani 1 1 d . . . . . H19 H 0.0674 0.3943 0.0231 0.021 Uiso 1 1 calc R U . . . C20 C 0.09697(9) 0.40725(9) 0.15197(9) 0.0147(4) Uani 1 1 d . . . . . C21 C 0.15134(10) 0.43127(9) 0.12349(10) 0.0182(4) Uani 1 1 d . . . . . H21 H 0.1725 0.4093 0.0925 0.022 Uiso 1 1 calc R U . . . C22 C 0.17512(11) 0.48692(10) 0.13985(11) 0.0237(5) Uani 1 1 d . . . . . H22 H 0.2122 0.5027 0.1199 0.028 Uiso 1 1 calc R U . . . C23 C 0.14497(12) 0.51941(10) 0.18494(11) 0.0263(5) Uani 1 1 d . . . . . H23 H 0.1609 0.5577 0.1957 0.032 Uiso 1 1 calc R U . . . C24 C 0.09131(12) 0.49587(10) 0.21446(11) 0.0256(5) Uani 1 1 d . . . . . H24 H 0.0704 0.5178 0.2457 0.031 Uiso 1 1 calc R U . . . C25 C 0.06846(11) 0.44026(10) 0.19812(10) 0.0209(4) Uani 1 1 d . . . . . H25 H 0.0322 0.4241 0.2191 0.025 Uiso 1 1 calc R U . . . C26 C 0.16854(9) 0.20569(9) 0.33202(9) 0.0139(4) Uani 1 1 d . . . . . C27 C 0.15120(10) 0.14495(9) 0.33577(9) 0.0159(4) Uani 1 1 d . . . . . C28 C 0.18766(10) 0.10717(10) 0.37290(10) 0.0199(4) Uani 1 1 d . . . . . H28 H 0.1759 0.0664 0.3756 0.024 Uiso 1 1 calc R U . . . C29 C 0.24069(10) 0.12793(10) 0.40592(10) 0.0206(4) Uani 1 1 d . . . . . H29 H 0.2652 0.1016 0.4309 0.025 Uiso 1 1 calc R U . . . C30 C 0.25748(10) 0.18709(9) 0.40223(10) 0.0187(4) Uani 1 1 d . . . . . H30 H 0.2942 0.2010 0.4245 0.022 Uiso 1 1 calc R U . . . C31 C 0.22193(9) 0.22720(9) 0.36658(9) 0.0150(4) Uani 1 1 d . . . . . C32 C 0.09170(10) 0.11994(9) 0.30332(10) 0.0177(4) Uani 1 1 d . . . . . H32 H 0.0813 0.1469 0.2685 0.021 Uiso 1 1 calc R U . . . C33 C 0.03329(11) 0.11988(11) 0.34582(12) 0.0274(5) Uani 1 1 d . . . . . H33A H 0.0423 0.0938 0.3806 0.041 Uiso 1 1 calc R U . . . H33B H -0.0052 0.1054 0.3238 0.041 Uiso 1 1 calc R U . . . H33C H 0.0253 0.1604 0.3604 0.041 Uiso 1 1 calc R U . . . C34 C 0.10277(11) 0.05779(10) 0.27772(11) 0.0240(5) Uani 1 1 d . . . . . H34A H 0.1437 0.0570 0.2552 0.036 Uiso 1 1 calc R U . . . H34B H 0.0667 0.0473 0.2504 0.036 Uiso 1 1 calc R U . . . H34C H 0.1050 0.0291 0.3112 0.036 Uiso 1 1 calc R U . . . C35 C 0.24106(10) 0.29217(9) 0.36916(10) 0.0186(4) Uani 1 1 d . . . . . H35 H 0.2111 0.3146 0.3415 0.022 Uiso 1 1 calc R U . . . C36 C 0.23312(12) 0.31728(10) 0.43334(10) 0.0236(5) Uani 1 1 d . . . . . H36A H 0.1882 0.3113 0.4468 0.035 Uiso 1 1 calc R U . . . H36B H 0.2431 0.3599 0.4331 0.035 Uiso 1 1 calc R U . . . H36C H 0.2630 0.2968 0.4612 0.035 Uiso 1 1 calc R U . . . C37 C 0.31050(11) 0.30200(11) 0.34695(11) 0.0260(5) Uani 1 1 d . . . . . H37A H 0.3410 0.2806 0.3735 0.039 Uiso 1 1 calc R U . . . H37B H 0.3206 0.3446 0.3478 0.039 Uiso 1 1 calc R U . . . H37C H 0.3145 0.2871 0.3053 0.039 Uiso 1 1 calc R U . . . C38 C -0.04494(9) 0.35254(9) 0.06762(9) 0.0140(4) Uani 1 1 d . . . . . C39 C -0.04970(9) 0.31148(9) 0.01865(10) 0.0166(4) Uani 1 1 d . . . . . C40 C -0.07521(10) 0.33124(10) -0.03677(10) 0.0192(4) Uani 1 1 d . . . . . H40 H -0.0779 0.3043 -0.0699 0.023 Uiso 1 1 calc R U . . . C41 C -0.09668(10) 0.38909(10) -0.04475(10) 0.0203(4) Uani 1 1 d . . . . . H41 H -0.1122 0.4021 -0.0833 0.024 Uiso 1 1 calc R U . . . C42 C -0.09530(10) 0.42770(10) 0.00409(9) 0.0184(4) Uani 1 1 d . . . . . H42 H -0.1115 0.4669 -0.0009 0.022 Uiso 1 1 calc R U . . . C43 C -0.07057(9) 0.41029(9) 0.06056(9) 0.0152(4) Uani 1 1 d . . . . . C44 C -0.03064(11) 0.24632(10) 0.02266(10) 0.0214(4) Uani 1 1 d . . . . . H44 H -0.0047 0.2402 0.0608 0.026 Uiso 1 1 calc R U . . . C45 C -0.09155(12) 0.20762(11) 0.02576(11) 0.0279(5) Uani 1 1 d . . . . . H45A H -0.1173 0.2189 0.0613 0.042 Uiso 1 1 calc R U . . . H45B H -0.0788 0.1658 0.0292 0.042 Uiso 1 1 calc R U . . . H45C H -0.1177 0.2133 -0.0112 0.042 Uiso 1 1 calc R U . . . C46 C 0.01015(13) 0.22491(12) -0.03156(12) 0.0304(5) Uani 1 1 d . . . . . H46A H -0.0176 0.2222 -0.0678 0.046 Uiso 1 1 calc R U . . . H46B H 0.0286 0.1857 -0.0224 0.046 Uiso 1 1 calc R U . . . H46C H 0.0455 0.2532 -0.0390 0.046 Uiso 1 1 calc R U . . . C47 C -0.07305(10) 0.45459(9) 0.11232(10) 0.0188(4) Uani 1 1 d . . . . . H47 H -0.0554 0.4347 0.1496 0.023 Uiso 1 1 calc R U . . . C48 C -0.14337(11) 0.47309(11) 0.12518(11) 0.0277(5) Uani 1 1 d . . . . . H48A H -0.1606 0.4956 0.0905 0.042 Uiso 1 1 calc R U . . . H48B H -0.1445 0.4979 0.1618 0.042 Uiso 1 1 calc R U . . . H48C H -0.1700 0.4375 0.1315 0.042 Uiso 1 1 calc R U . . . C49 C -0.03067(12) 0.50908(10) 0.09930(11) 0.0265(5) Uani 1 1 d . . . . . H49A H 0.0147 0.4966 0.0942 0.040 Uiso 1 1 calc R U . . . H49B H -0.0336 0.5370 0.1334 0.040 Uiso 1 1 calc R U . . . H49C H -0.0460 0.5285 0.0620 0.040 Uiso 1 1 calc R U . . . C51 C 0.4264(3) 0.1723(4) 0.2225(4) 0.048(2) Uani 0.5 1 d D . P A -1 H51 H 0.3847 0.1794 0.2049 0.058 Uiso 0.5 1 calc R U P A -1 C50 C 0.4808(4) 0.1662(5) 0.1853(4) 0.041(2) Uani 0.5 1 d D . P A -1 H50 H 0.4761 0.1695 0.1424 0.049 Uiso 0.5 1 calc R U P A -1 C55 C 0.5417(3) 0.1553(4) 0.2108(3) 0.044(3) Uani 0.5 1 d D . P A -1 H55 H 0.5784 0.1499 0.1853 0.053 Uiso 0.5 1 calc R U P A -1 C61 C 0.5202(8) 0.3812(6) 0.1816(6) 0.064(3) Uani 0.5 1 d D . P B -1 H61 H 0.5323 0.3864 0.1403 0.077 Uiso 0.5 1 calc R U P B -1 C63 C 0.4967(9) 0.4229(3) 0.2807(8) 0.044(3) Uani 0.5 1 d D . P B -1 H63 H 0.4933 0.4567 0.3064 0.053 Uiso 0.5 1 calc R U P B -1 C70 C 0.6306(7) 0.4712(3) 0.0047(4) 0.063(4) Uani 0.537(15) 1 d D . P C 1 H70 H 0.6115 0.4359 0.0201 0.076 Uiso 0.537(15) 1 calc R U P C 1 C71 C 0.6958(6) 0.4836(3) 0.0168(4) 0.052(3) Uani 0.537(15) 1 d D . P C 1 H71 H 0.7214 0.4563 0.0397 0.062 Uiso 0.537(15) 1 calc R U P C 1 C72 C 0.7235(4) 0.5361(4) -0.0048(3) 0.045(2) Uani 0.537(15) 1 d D . P C 1 H72 H 0.7682 0.5442 0.0028 0.054 Uiso 0.537(15) 1 calc R U P C 1 C73 C 0.6857(4) 0.5767(4) -0.0374(4) 0.045(2) Uani 0.537(15) 1 d D . P C 1 H73 H 0.7040 0.6133 -0.0506 0.053 Uiso 0.537(15) 1 calc R U P C 1 C74 C 0.6212(4) 0.5632(5) -0.0506(5) 0.061(6) Uani 0.537(15) 1 d D . P C 1 H74 H 0.5957 0.5903 -0.0739 0.074 Uiso 0.537(15) 1 calc R U P C 1 C75 C 0.5933(5) 0.5105(4) -0.0300(4) 0.059(3) Uani 0.537(15) 1 d D . P C 1 H75 H 0.5493 0.5014 -0.0396 0.071 Uiso 0.537(15) 1 calc R U P C 1 C53 C 0.4943(3) 0.1570(5) 0.3109(4) 0.040(2) Uani 0.5 1 d D . P A -1 H53 H 0.4987 0.1527 0.3536 0.048 Uiso 0.5 1 calc R U P A -1 C54 C 0.5490(3) 0.1523(4) 0.2740(3) 0.0445(19) Uani 0.5 1 d D . P A -1 H54 H 0.5909 0.1471 0.2916 0.053 Uiso 0.5 1 calc R U P A -1 C52 C 0.4334(4) 0.1681(5) 0.2855(4) 0.048(3) Uani 0.5 1 d D . P A -1 H52 H 0.3966 0.1728 0.3110 0.057 Uiso 0.5 1 calc R U P A -1 C60 C 0.5057(8) 0.3247(4) 0.2044(3) 0.098(5) Uani 0.5 1 d D . P B -1 H60 H 0.5073 0.2911 0.1783 0.117 Uiso 0.5 1 calc R U P B -1 C64 C 0.4821(7) 0.3666(4) 0.3034(5) 0.051(3) Uani 0.5 1 d D . P B -1 H64 H 0.4677 0.3618 0.3440 0.062 Uiso 0.5 1 calc R U P B -1 C65 C 0.4890(13) 0.3175(3) 0.2651(4) 0.102(6) Uani 0.5 1 d D . P B -1 H65 H 0.4822 0.2787 0.2808 0.122 Uiso 0.5 1 calc R U P B -1 C62 C 0.5163(11) 0.4298(4) 0.2206(9) 0.068(6) Uani 0.5 1 d D . P B -1 H62 H 0.5272 0.4683 0.2060 0.081 Uiso 0.5 1 calc R U P B -1 C80 C 0.5881(6) 0.4719(3) 0.0019(4) 0.053(3) Uani 0.463(15) 1 d D . P C 2 H80 H 0.5566 0.4434 0.0139 0.064 Uiso 0.463(15) 1 calc R U P C 2 C81 C 0.6534(7) 0.4645(5) 0.0188(5) 0.071(5) Uani 0.463(15) 1 d D . P C 2 H81 H 0.6662 0.4315 0.0430 0.085 Uiso 0.463(15) 1 calc R U P C 2 C82 C 0.6998(5) 0.5059(7) 0.0000(5) 0.057(4) Uani 0.463(15) 1 d D . P C 2 H82 H 0.7437 0.5021 0.0130 0.069 Uiso 0.463(15) 1 calc R U P C 2 C85 C 0.5696(4) 0.5210(5) -0.0325(6) 0.060(3) Uani 0.463(15) 1 d D . P C 2 H85 H 0.5250 0.5272 -0.0423 0.072 Uiso 0.463(15) 1 calc R U P C 2 C83 C 0.6817(4) 0.5528(5) -0.0377(6) 0.055(3) Uani 0.463(15) 1 d D . P C 2 H83 H 0.7138 0.5791 -0.0532 0.066 Uiso 0.463(15) 1 calc R U P C 2 C84 C 0.6164(5) 0.5611(5) -0.0528(7) 0.068(7) Uani 0.463(15) 1 d D . P C 2 H84 H 0.6038 0.5942 -0.0769 0.082 Uiso 0.463(15) 1 calc R U P C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0110(2) 0.0135(2) 0.0101(2) 0.00046(17) -0.00200(17) 0.00153(17) Mg1 0.0115(3) 0.0151(3) 0.0106(3) -0.0016(2) -0.0016(2) 0.0012(2) N1 0.0118(7) 0.0157(8) 0.0119(8) -0.0001(6) -0.0023(6) 0.0027(6) C1 0.0130(8) 0.0128(9) 0.0127(9) 0.0011(7) -0.0010(7) 0.0009(7) P2 0.0109(2) 0.0149(2) 0.0097(2) 0.00186(17) -0.00139(17) 0.00068(17) N2 0.0118(7) 0.0186(8) 0.0121(8) 0.0046(6) -0.0023(6) 0.0000(6) C2 0.0162(9) 0.0148(9) 0.0138(9) 0.0026(7) 0.0007(7) 0.0031(7) C3 0.0159(9) 0.0187(10) 0.0160(10) -0.0007(7) -0.0001(7) 0.0018(7) C4 0.0253(11) 0.0212(11) 0.0202(11) -0.0054(8) -0.0013(9) 0.0005(8) C5 0.0296(12) 0.0198(11) 0.0238(12) -0.0047(8) 0.0044(9) 0.0074(9) C6 0.0217(10) 0.0249(11) 0.0227(11) 0.0020(9) -0.0010(8) 0.0103(9) C7 0.0179(9) 0.0207(10) 0.0172(10) -0.0007(8) -0.0014(8) 0.0039(8) C8 0.0141(9) 0.0204(10) 0.0129(9) 0.0042(7) -0.0035(7) -0.0020(7) C9 0.0182(9) 0.0201(10) 0.0155(10) 0.0039(8) -0.0054(8) -0.0005(8) C10 0.0267(11) 0.0213(11) 0.0245(12) 0.0040(9) -0.0091(9) -0.0060(9) C11 0.0227(11) 0.0371(14) 0.0342(14) 0.0093(11) -0.0036(10) -0.0138(10) C12 0.0208(11) 0.0413(15) 0.0316(14) 0.0062(11) 0.0078(10) -0.0064(10) C13 0.0192(10) 0.0265(11) 0.0214(11) 0.0024(9) 0.0020(8) -0.0019(8) C14 0.0150(9) 0.0187(10) 0.0119(9) -0.0001(7) 0.0002(7) -0.0001(7) C15 0.0249(11) 0.0231(11) 0.0193(11) 0.0030(8) 0.0010(8) 0.0062(9) C16 0.0347(13) 0.0317(13) 0.0262(13) -0.0011(10) 0.0084(10) 0.0131(10) C17 0.0399(14) 0.0399(14) 0.0188(12) -0.0002(10) 0.0111(10) 0.0104(11) C18 0.0329(12) 0.0284(12) 0.0148(11) 0.0036(9) 0.0037(9) 0.0057(10) C19 0.0179(9) 0.0200(10) 0.0147(10) 0.0003(8) -0.0005(7) 0.0022(8) C20 0.0142(9) 0.0175(10) 0.0124(9) 0.0032(7) -0.0038(7) 0.0013(7) C21 0.0199(10) 0.0189(10) 0.0158(10) 0.0023(8) -0.0012(8) -0.0012(8) C22 0.0263(11) 0.0203(11) 0.0245(12) 0.0047(9) -0.0043(9) -0.0070(9) C23 0.0364(13) 0.0187(11) 0.0236(12) 0.0000(9) -0.0123(10) -0.0026(9) C24 0.0308(12) 0.0266(12) 0.0194(11) -0.0077(9) -0.0071(9) 0.0082(9) C25 0.0208(10) 0.0256(11) 0.0162(10) -0.0011(8) -0.0018(8) 0.0011(8) C26 0.0129(8) 0.0175(9) 0.0112(9) 0.0003(7) -0.0020(7) 0.0039(7) C27 0.0163(9) 0.0185(10) 0.0128(9) -0.0001(7) -0.0014(7) 0.0030(7) C28 0.0227(10) 0.0187(10) 0.0183(10) 0.0027(8) -0.0026(8) 0.0025(8) C29 0.0210(10) 0.0206(10) 0.0201(11) 0.0035(8) -0.0058(8) 0.0050(8) C30 0.0171(9) 0.0220(10) 0.0171(10) 0.0018(8) -0.0053(8) 0.0025(8) C31 0.0150(9) 0.0188(10) 0.0112(9) 0.0012(7) -0.0022(7) 0.0011(7) C32 0.0188(9) 0.0174(10) 0.0169(10) 0.0025(8) -0.0049(8) 0.0016(8) C33 0.0190(10) 0.0326(13) 0.0306(13) -0.0033(10) -0.0018(9) -0.0019(9) C34 0.0257(11) 0.0213(11) 0.0248(12) -0.0031(9) -0.0054(9) 0.0017(9) C35 0.0179(9) 0.0207(10) 0.0170(10) 0.0032(8) -0.0077(8) -0.0020(8) C36 0.0293(11) 0.0219(11) 0.0196(11) -0.0021(8) -0.0058(9) -0.0017(9) C37 0.0224(11) 0.0317(13) 0.0238(12) 0.0066(9) -0.0052(9) -0.0059(9) C38 0.0122(8) 0.0174(9) 0.0125(9) 0.0045(7) -0.0025(7) -0.0002(7) C39 0.0137(9) 0.0189(10) 0.0173(10) 0.0007(8) -0.0028(7) -0.0004(7) C40 0.0176(9) 0.0253(11) 0.0146(10) -0.0020(8) -0.0043(8) -0.0009(8) C41 0.0203(10) 0.0257(11) 0.0149(10) 0.0050(8) -0.0052(8) -0.0011(8) C42 0.0181(9) 0.0224(10) 0.0149(10) 0.0046(8) -0.0020(8) 0.0042(8) C43 0.0138(9) 0.0190(10) 0.0129(9) 0.0037(7) -0.0024(7) 0.0007(7) C44 0.0231(10) 0.0209(11) 0.0199(11) -0.0012(8) -0.0036(8) 0.0021(8) C45 0.0314(12) 0.0268(12) 0.0254(12) 0.0025(9) -0.0053(10) -0.0060(10) C46 0.0323(12) 0.0317(13) 0.0273(13) -0.0077(10) 0.0030(10) 0.0041(10) C47 0.0198(10) 0.0207(10) 0.0159(10) 0.0006(8) -0.0025(8) 0.0060(8) C48 0.0239(11) 0.0368(13) 0.0224(12) -0.0020(10) -0.0030(9) 0.0139(10) C49 0.0336(12) 0.0202(11) 0.0257(12) 0.0025(9) -0.0087(10) 0.0009(9) C51 0.041(4) 0.051(6) 0.052(4) -0.002(4) 0.004(4) -0.012(3) C50 0.052(5) 0.036(5) 0.034(4) -0.002(3) 0.005(4) -0.002(4) C55 0.066(8) 0.030(5) 0.037(5) 0.010(4) 0.027(5) 0.025(6) C61 0.064(6) 0.017(6) 0.111(9) 0.014(5) -0.004(6) 0.004(5) C63 0.045(6) 0.010(4) 0.077(7) 0.004(3) -0.015(5) 0.005(4) C70 0.101(11) 0.043(5) 0.045(5) -0.017(3) 0.002(6) -0.028(6) C71 0.095(8) 0.023(4) 0.037(5) -0.008(3) -0.003(4) 0.019(4) C72 0.055(5) 0.058(5) 0.021(3) 0.002(3) 0.011(3) 0.020(4) C73 0.061(5) 0.040(5) 0.033(4) 0.009(4) 0.008(3) 0.023(4) C74 0.049(7) 0.092(12) 0.043(7) 0.039(7) 0.026(5) 0.033(7) C75 0.055(6) 0.077(7) 0.045(5) -0.025(5) 0.005(4) -0.003(5) C53 0.060(7) 0.026(4) 0.033(4) 0.003(3) 0.012(4) 0.000(5) C54 0.057(5) 0.041(5) 0.035(4) 0.009(3) 0.011(4) 0.028(4) C52 0.060(6) 0.041(6) 0.042(4) -0.009(3) 0.018(4) -0.012(4) C60 0.194(14) 0.028(5) 0.071(9) 0.005(4) 0.006(9) 0.033(6) C64 0.058(5) 0.006(6) 0.090(7) 0.004(4) 0.008(5) 0.000(4) C65 0.21(2) 0.022(3) 0.072(15) -0.003(4) -0.008(14) -0.004(7) C62 0.065(11) 0.050(6) 0.089(10) -0.014(6) -0.020(6) -0.023(5) C80 0.063(7) 0.047(5) 0.049(5) -0.002(4) -0.004(5) 0.006(4) C81 0.077(10) 0.092(9) 0.043(6) -0.028(5) -0.020(6) 0.045(8) C82 0.044(6) 0.085(12) 0.042(7) -0.032(7) -0.012(5) 0.034(7) C85 0.056(6) 0.067(6) 0.056(6) 0.022(5) 0.009(5) 0.020(5) C83 0.051(5) 0.048(7) 0.066(6) -0.025(6) 0.022(4) 0.009(5) C84 0.066(11) 0.078(13) 0.061(11) -0.021(8) -0.010(8) 0.023(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 N1 P1 C1 105.12(9) . . N1 P1 C2 107.01(9) . . C1 P1 C2 117.67(9) . . N1 P1 C8 112.15(9) . . C1 P1 C8 111.93(9) . . C2 P1 C8 103.06(10) . . N1 P1 Mg1 45.74(6) . . C1 P1 Mg1 59.85(7) . . C2 P1 Mg1 132.88(7) . . C8 P1 Mg1 121.94(7) . . N1 Mg1 N2 122.44(7) . 2 N1 Mg1 C1 155.84(7) . 2 N2 Mg1 C1 74.62(7) 2 2 N1 Mg1 C1 72.85(7) . . N2 Mg1 C1 143.83(7) 2 . C1 Mg1 C1 103.97(7) 2 . N1 Mg1 P2 155.71(6) . 2 N2 Mg1 P2 36.00(5) 2 2 C1 Mg1 P2 38.69(5) 2 2 C1 Mg1 P2 130.61(6) . 2 N1 Mg1 P1 35.43(5) . . N2 Mg1 P1 143.05(6) 2 . C1 Mg1 P1 138.67(6) 2 . C1 Mg1 P1 37.69(5) . . P2 Mg1 P1 165.37(3) 2 . N1 Mg1 Mg1 116.83(6) . 2 N2 Mg1 Mg1 119.46(6) 2 2 C1 Mg1 Mg1 54.53(6) 2 2 C1 Mg1 Mg1 49.51(5) . 2 P2 Mg1 Mg1 87.16(3) 2 2 P1 Mg1 Mg1 85.21(3) . 2 C26 N1 P1 123.27(13) . . C26 N1 Mg1 136.33(14) . . P1 N1 Mg1 98.83(8) . . P1 C1 P2 123.98(12) . . P1 C1 Mg1 149.13(11) . 2 P2 C1 Mg1 86.41(8) . 2 P1 C1 Mg1 82.46(8) . . P2 C1 Mg1 138.74(10) . . Mg1 C1 Mg1 75.96(7) 2 . N2 P2 C1 101.67(9) . . N2 P2 C14 108.73(9) . . C1 P2 C14 122.44(9) . . N2 P2 C20 112.96(9) . . C1 P2 C20 112.51(9) . . C14 P2 C20 98.94(9) . . N2 P2 Mg1 46.90(6) . 2 C1 P2 Mg1 54.90(7) . 2 C14 P2 Mg1 134.71(7) . 2 C20 P2 Mg1 124.72(7) . 2 C38 N2 P2 123.27(14) . . C38 N2 Mg1 136.83(13) . 2 P2 N2 Mg1 97.10(8) . 2 C3 C2 C7 118.65(19) . . C3 C2 P1 120.63(15) . . C7 C2 P1 120.53(16) . . C4 C3 C2 120.87(19) . . C4 C3 H3 119.6 . . C2 C3 H3 119.6 . . C5 C4 C3 120.0(2) . . C5 C4 H4 120.0 . . C3 C4 H4 120.0 . . C4 C5 C6 119.8(2) . . C4 C5 H5 120.1 . . C6 C5 H5 120.1 . . C7 C6 C5 120.7(2) . . C7 C6 H6 119.7 . . C5 C6 H6 119.7 . . C6 C7 C2 120.0(2) . . C6 C7 H7 120.0 . . C2 C7 H7 120.0 . . C13 C8 C9 118.34(19) . . C13 C8 P1 123.95(17) . . C9 C8 P1 117.71(16) . . C10 C9 C8 120.8(2) . . C10 C9 H9 119.6 . . C8 C9 H9 119.6 . . C11 C10 C9 120.1(2) . . C11 C10 H10 119.9 . . C9 C10 H10 119.9 . . C10 C11 C12 119.9(2) . . C10 C11 H11 120.1 . . C12 C11 H11 120.1 . . C11 C12 C13 120.0(2) . . C11 C12 H12 120.0 . . C13 C12 H12 120.0 . . C8 C13 C12 120.8(2) . . C8 C13 H13 119.6 . . C12 C13 H13 119.6 . . C15 C14 C19 118.34(19) . . C15 C14 P2 124.22(16) . . C19 C14 P2 117.44(15) . . C14 C15 C16 120.6(2) . . C14 C15 H15 119.7 . . C16 C15 H15 119.7 . . C17 C16 C15 120.2(2) . . C17 C16 H16 119.9 . . C15 C16 H16 119.9 . . C16 C17 C18 119.7(2) . . C16 C17 H17 120.1 . . C18 C17 H17 120.1 . . C19 C18 C17 120.1(2) . . C19 C18 H18 119.9 . . C17 C18 H18 119.9 . . C18 C19 C14 120.9(2) . . C18 C19 H19 119.5 . . C14 C19 H19 119.5 . . C25 C20 C21 117.62(19) . . C25 C20 P2 117.68(16) . . C21 C20 P2 124.60(16) . . C22 C21 C20 121.0(2) . . C22 C21 H21 119.5 . . C20 C21 H21 119.5 . . C23 C22 C21 120.2(2) . . C23 C22 H22 119.9 . . C21 C22 H22 119.9 . . C22 C23 C24 119.7(2) . . C22 C23 H23 120.2 . . C24 C23 H23 120.2 . . C25 C24 C23 119.5(2) . . C25 C24 H24 120.2 . . C23 C24 H24 120.2 . . C24 C25 C20 122.0(2) . . C24 C25 H25 119.0 . . C20 C25 H25 119.0 . . C27 C26 C31 119.56(17) . . C27 C26 N1 119.47(17) . . C31 C26 N1 120.85(17) . . C28 C27 C26 119.24(19) . . C28 C27 C32 118.52(19) . . C26 C27 C32 122.16(17) . . C29 C28 C27 121.3(2) . . C29 C28 H28 119.4 . . C27 C28 H28 119.4 . . C30 C29 C28 119.39(19) . . C30 C29 H29 120.3 . . C28 C29 H29 120.3 . . C29 C30 C31 121.75(19) . . C29 C30 H30 119.1 . . C31 C30 H30 119.1 . . C30 C31 C26 118.74(19) . . C30 C31 C35 117.85(17) . . C26 C31 C35 123.36(17) . . C27 C32 C34 113.05(17) . . C27 C32 C33 110.24(18) . . C34 C32 C33 110.19(18) . . C27 C32 H32 107.7 . . C34 C32 H32 107.7 . . C33 C32 H32 107.7 . . C32 C33 H33A 109.5 . . C32 C33 H33B 109.5 . . H33A C33 H33B 109.5 . . C32 C33 H33C 109.5 . . H33A C33 H33C 109.5 . . H33B C33 H33C 109.5 . . C32 C34 H34A 109.5 . . C32 C34 H34B 109.5 . . H34A C34 H34B 109.5 . . C32 C34 H34C 109.5 . . H34A C34 H34C 109.5 . . H34B C34 H34C 109.5 . . C31 C35 C37 111.74(18) . . C31 C35 C36 111.21(18) . . C37 C35 C36 110.28(18) . . C31 C35 H35 107.8 . . C37 C35 H35 107.8 . . C36 C35 H35 107.8 . . C35 C36 H36A 109.5 . . C35 C36 H36B 109.5 . . H36A C36 H36B 109.5 . . C35 C36 H36C 109.5 . . H36A C36 H36C 109.5 . . H36B C36 H36C 109.5 . . C35 C37 H37A 109.5 . . C35 C37 H37B 109.5 . . H37A C37 H37B 109.5 . . C35 C37 H37C 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . C43 C38 C39 119.41(18) . . C43 C38 N2 120.59(18) . . C39 C38 N2 119.99(17) . . C40 C39 C38 118.58(19) . . C40 C39 C44 116.93(19) . . C38 C39 C44 124.47(18) . . C41 C40 C39 121.8(2) . . C41 C40 H40 119.1 . . C39 C40 H40 119.1 . . C42 C41 C40 119.15(19) . . C42 C41 H41 120.4 . . C40 C41 H41 120.4 . . C41 C42 C43 121.4(2) . . C41 C42 H42 119.3 . . C43 C42 H42 119.3 . . C42 C43 C38 119.37(19) . . C42 C43 C47 118.11(18) . . C38 C43 C47 122.52(18) . . C39 C44 C45 109.98(18) . . C39 C44 C46 113.47(19) . . C45 C44 C46 107.85(19) . . C39 C44 H44 108.5 . . C45 C44 H44 108.5 . . C46 C44 H44 108.5 . . C44 C45 H45A 109.5 . . C44 C45 H45B 109.5 . . H45A C45 H45B 109.5 . . C44 C45 H45C 109.5 . . H45A C45 H45C 109.5 . . H45B C45 H45C 109.5 . . C44 C46 H46A 109.5 . . C44 C46 H46B 109.5 . . H46A C46 H46B 109.5 . . C44 C46 H46C 109.5 . . H46A C46 H46C 109.5 . . H46B C46 H46C 109.5 . . C43 C47 C48 110.71(18) . . C43 C47 C49 111.38(18) . . C48 C47 C49 110.78(19) . . C43 C47 H47 107.9 . . C48 C47 H47 107.9 . . C49 C47 H47 107.9 . . C47 C48 H48A 109.5 . . C47 C48 H48B 109.5 . . H48A C48 H48B 109.5 . . C47 C48 H48C 109.5 . . H48A C48 H48C 109.5 . . H48B C48 H48C 109.5 . . C47 C49 H49A 109.5 . . C47 C49 H49B 109.5 . . H49A C49 H49B 109.5 . . C47 C49 H49C 109.5 . . H49A C49 H49C 109.5 . . H49B C49 H49C 109.5 . . C50 C51 C52 119.8(5) . . C50 C51 H51 120.1 . . C52 C51 H51 120.1 . . C55 C50 C51 120.2(5) . . C55 C50 H50 119.9 . . C51 C50 H50 119.9 . . C50 C55 C54 120.0(5) . . C50 C55 H55 120.0 . . C54 C55 H55 120.0 . . C62 C61 C60 118.7(5) . . C62 C61 H61 120.7 . . C60 C61 H61 120.7 . . C64 C63 C62 120.4(5) . . C64 C63 H63 119.8 . . C62 C63 H63 119.8 . . C71 C70 C75 120.3(5) . . C71 C70 H70 119.9 . . C75 C70 H70 119.9 . . C70 C71 C72 119.8(5) . . C70 C71 H71 120.1 . . C72 C71 H71 120.1 . . C71 C72 C73 120.2(5) . . C71 C72 H72 119.9 . . C73 C72 H72 119.9 . . C74 C73 C72 119.4(5) . . C74 C73 H73 120.3 . . C72 C73 H73 120.3 . . C73 C74 C75 120.8(5) . . C73 C74 H74 119.6 . . C75 C74 H74 119.6 . . C74 C75 C70 119.4(5) . . C74 C75 H75 120.3 . . C70 C75 H75 120.3 . . C52 C53 C54 120.5(5) . . C52 C53 H53 119.8 . . C54 C53 H53 119.8 . . C53 C54 C55 119.5(4) . . C53 C54 H54 120.2 . . C55 C54 H54 120.2 . . C53 C52 C51 119.9(5) . . C53 C52 H52 120.0 . . C51 C52 H52 120.0 . . C65 C60 C61 120.2(5) . . C65 C60 H60 119.9 . . C61 C60 H60 119.9 . . C63 C64 C65 118.7(5) . . C63 C64 H64 120.6 . . C65 C64 H64 120.6 . . C60 C65 C64 120.9(5) . . C60 C65 H65 119.5 . . C64 C65 H65 119.5 . . C61 C62 C63 121.0(5) . . C61 C62 H62 119.5 . . C63 C62 H62 119.5 . . C85 C80 C81 119.8(5) . . C85 C80 H80 120.1 . . C81 C80 H80 120.1 . . C82 C81 C80 119.8(5) . . C82 C81 H81 120.1 . . C80 C81 H81 120.1 . . C83 C82 C81 120.2(5) . . C83 C82 H82 119.9 . . C81 C82 H82 119.9 . . C80 C85 C84 120.0(5) . . C80 C85 H85 120.0 . . C84 C85 H85 120.0 . . C84 C83 C82 119.7(5) . . C84 C83 H83 120.1 . . C82 C83 H83 120.1 . . C83 C84 C85 120.3(5) . . C83 C84 H84 119.9 . . C85 C84 H84 119.9 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 P1 N1 1.6306(18) . P1 C1 1.7144(19) . P1 C2 1.832(2) . P1 C8 1.833(2) . P1 Mg1 2.7797(11) . Mg1 N1 2.0147(17) . Mg1 N2 2.0321(18) 2 Mg1 C1 2.264(2) 2 Mg1 C1 2.425(2) . Mg1 P2 2.7617(10) 2 Mg1 Mg1 2.8881(15) 2 N1 C26 1.437(2) . C1 P2 1.730(2) . C1 Mg1 2.264(2) 2 P2 N2 1.6360(17) . P2 C14 1.832(2) . P2 C20 1.835(2) . P2 Mg1 2.7619(10) 2 N2 C38 1.435(2) . N2 Mg1 2.0321(18) 2 C2 C3 1.397(3) . C2 C7 1.407(3) . C3 C4 1.389(3) . C3 H3 0.9500 . C4 C5 1.386(3) . C4 H4 0.9500 . C5 C6 1.390(3) . C5 H5 0.9500 . C6 C7 1.386(3) . C6 H6 0.9500 . C7 H7 0.9500 . C8 C13 1.391(3) . C8 C9 1.401(3) . C9 C10 1.388(3) . C9 H9 0.9500 . C10 C11 1.384(4) . C10 H10 0.9500 . C11 C12 1.384(4) . C11 H11 0.9500 . C12 C13 1.396(3) . C12 H12 0.9500 . C13 H13 0.9500 . C14 C15 1.386(3) . C14 C19 1.405(3) . C15 C16 1.399(3) . C15 H15 0.9500 . C16 C17 1.384(4) . C16 H16 0.9500 . C17 C18 1.386(3) . C17 H17 0.9500 . C18 C19 1.383(3) . C18 H18 0.9500 . C19 H19 0.9500 . C20 C25 1.390(3) . C20 C21 1.393(3) . C21 C22 1.391(3) . C21 H21 0.9500 . C22 C23 1.382(3) . C22 H22 0.9500 . C23 C24 1.388(4) . C23 H23 0.9500 . C24 C25 1.383(3) . C24 H24 0.9500 . C25 H25 0.9500 . C26 C27 1.415(3) . C26 C31 1.416(3) . C27 C28 1.394(3) . C27 C32 1.520(3) . C28 C29 1.387(3) . C28 H28 0.9500 . C29 C30 1.378(3) . C29 H29 0.9500 . C30 C31 1.399(3) . C30 H30 0.9500 . C31 C35 1.515(3) . C32 C34 1.525(3) . C32 C33 1.526(3) . C32 H32 1.0000 . C33 H33A 0.9800 . C33 H33B 0.9800 . C33 H33C 0.9800 . C34 H34A 0.9800 . C34 H34B 0.9800 . C34 H34C 0.9800 . C35 C37 1.527(3) . C35 C36 1.530(3) . C35 H35 1.0000 . C36 H36A 0.9800 . C36 H36B 0.9800 . C36 H36C 0.9800 . C37 H37A 0.9800 . C37 H37B 0.9800 . C37 H37C 0.9800 . C38 C43 1.410(3) . C38 C39 1.422(3) . C39 C40 1.397(3) . C39 C44 1.520(3) . C40 C41 1.385(3) . C40 H40 0.9500 . C41 C42 1.382(3) . C41 H41 0.9500 . C42 C43 1.395(3) . C42 H42 0.9500 . C43 C47 1.514(3) . C44 C45 1.527(3) . C44 C46 1.539(3) . C44 H44 1.0000 . C45 H45A 0.9800 . C45 H45B 0.9800 . C45 H45C 0.9800 . C46 H46A 0.9800 . C46 H46B 0.9800 . C46 H46C 0.9800 . C47 C48 1.532(3) . C47 C49 1.532(3) . C47 H47 1.0000 . C48 H48A 0.9800 . C48 H48B 0.9800 . C48 H48C 0.9800 . C49 H49A 0.9800 . C49 H49B 0.9800 . C49 H49C 0.9800 . C51 C50 1.396(6) . C51 C52 1.396(6) . C51 H51 0.9500 . C50 C55 1.391(6) . C50 H50 0.9500 . C55 C54 1.399(5) . C55 H55 0.9500 . C61 C62 1.393(6) . C61 C60 1.401(6) . C61 H61 0.9500 . C63 C64 1.394(5) . C63 C62 1.394(5) . C63 H63 0.9500 . C70 C71 1.392(6) . C70 C75 1.395(6) . C70 H70 0.9500 . C71 C72 1.395(5) . C71 H71 0.9500 . C72 C73 1.397(5) . C72 H72 0.9500 . C73 C74 1.389(6) . C73 H73 0.9500 . C74 C75 1.394(6) . C74 H74 0.9500 . C75 H75 0.9500 . C53 C52 1.390(6) . C53 C54 1.394(5) . C53 H53 0.9500 . C54 H54 0.9500 . C52 H52 0.9500 . C60 C65 1.392(6) . C60 H60 0.9500 . C64 C65 1.396(6) . C64 H64 0.9500 . C65 H65 0.9500 . C62 H62 0.9500 . C80 C85 1.392(6) . C80 C81 1.400(6) . C80 H80 0.9500 . C81 C82 1.396(6) . C81 H81 0.9500 . C82 C83 1.392(6) . C82 H82 0.9500 . C85 C84 1.394(6) . C85 H85 0.9500 . C83 C84 1.392(6) . C83 H83 0.9500 . C84 H84 0.9500 .