#------------------------------------------------------------------------------ #$Date: 2017-04-25 03:08:04 +0300 (Tue, 25 Apr 2017) $ #$Revision: 195730 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/08/72/4087263.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_4087263 loop_ _publ_author_name 'Freitag, Benjamin' 'Elsen, Holger' 'Pahl, J\"urgen' 'Ballmann, Gerd' 'Herrera, Alberto' 'Dorta, Romano' 'Harder, Sjoerd' _publ_section_title ; s-Block Metal Dibenzoazepinate Complexes: Evidence for Mg--Alkene Encapsulation ; _journal_name_full Organometallics _journal_paper_doi 10.1021/acs.organomet.7b00200 _journal_year 2017 _chemical_formula_moiety '1(C40 H44 Ca N2 O3)' _chemical_formula_sum 'C40 H44 Ca N2 O3' _chemical_formula_weight 640.85 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2016-08-17 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _cell_angle_alpha 90 _cell_angle_beta 118.294(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 22.2869(5) _cell_length_b 15.1455(2) _cell_length_c 22.4287(5) _cell_measurement_reflns_used 11754 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 73.2960 _cell_measurement_theta_min 4.4970 _cell_volume 6666.2(3) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2903 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 15.00 112.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 41.6909 57.0000 -60.0000 97 #__ type_ start__ end____ width___ exp.time_ 2 omega 62.00 170.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 105.9955 15.0000 -60.0000 108 #__ type_ start__ end____ width___ exp.time_ 3 omega 127.00 177.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 105.9955 125.0000 150.0000 50 #__ type_ start__ end____ width___ exp.time_ 4 omega 33.00 122.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 105.9955 -30.0000 90.0000 89 #__ type_ start__ end____ width___ exp.time_ 5 omega 47.00 109.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 105.9955 -94.0000 90.0000 62 #__ type_ start__ end____ width___ exp.time_ 6 omega 34.00 121.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 105.9955 -125.0000 30.0000 87 #__ type_ start__ end____ width___ exp.time_ 7 omega -68.00 28.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - -41.6909 57.0000 -120.0000 96 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0582683000 _diffrn_orient_matrix_UB_12 0.0530193000 _diffrn_orient_matrix_UB_13 0.0564025000 _diffrn_orient_matrix_UB_21 -0.0308370000 _diffrn_orient_matrix_UB_22 0.0862924000 _diffrn_orient_matrix_UB_23 -0.0389469000 _diffrn_orient_matrix_UB_31 -0.0425901000 _diffrn_orient_matrix_UB_32 0.0100595000 _diffrn_orient_matrix_UB_33 0.0372057000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0291 _diffrn_reflns_av_unetI/netI 0.0382 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 24055 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.571 _diffrn_reflns_theta_min 4.506 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.942 _exptl_absorpt_correction_T_max 0.981 _exptl_absorpt_correction_T_min 0.76065 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.277 _exptl_crystal_description block _exptl_crystal_F_000 2736 _exptl_crystal_size_max 0.2571 _exptl_crystal_size_mid 0.1841 _exptl_crystal_size_min 0.1273 _refine_diff_density_max 0.445 _refine_diff_density_min -0.407 _refine_diff_density_rms 0.043 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 985 _refine_ls_number_reflns 12947 _refine_ls_number_restraints 120 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.0452 _refine_ls_R_factor_gt 0.0385 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+1.4180P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0963 _refine_ls_wR_factor_ref 0.1010 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11375 _reflns_number_total 12947 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file om7b00200_si_002.cif _cod_data_source_block hasj160808b _cod_original_cell_volume 6666.3(3) _cod_database_code 4087263 _chemical_oxdiff_formula 'C H N O Ca Si' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 99.12 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups 2. Rigid body (RIGU) restrains C56A, C57A, C58A, C59A, C60A, C55A, N4A, C68A, C67A, C66A, C65A, C64A, C63A, C62A, C61A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 3. Others Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=1-FVAR(1) Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=FVAR(1) Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=1-FVAR(2) Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=FVAR(2) Sof(C58A)=Sof(H58A)=Sof(C61A)=Sof(H61A)=Sof(C60A)=Sof(C57A)=Sof(H57A)= Sof(C59A)=Sof(H59A)=Sof(C62A)=Sof(H62A)=Sof(C55A)=Sof(C56A)=Sof(H56A)=Sof(N4A)= Sof(C63A)=Sof(C68A)=Sof(C67A)=Sof(H67A)=Sof(C66A)=Sof(H66A)=Sof(C65A)= Sof(H65A)=Sof(C64A)=Sof(H64A)=1-FVAR(3) Sof(N4)=Sof(C68)=Sof(C55)=Sof(C67)=Sof(H67)=Sof(C56)=Sof(H56)=Sof(C63)= Sof(C58)=Sof(H58)=Sof(C64)=Sof(H64)=Sof(C60)=Sof(C66)=Sof(H66)=Sof(C59)= Sof(H59)=Sof(C61)=Sof(H61)=Sof(C57)=Sof(H57)=Sof(C62)=Sof(H62)=Sof(C65)= Sof(H65)=FVAR(3) 4.a Secondary CH2 refined with riding coordinates: C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B), C77(H77A,H77B), C34(H34A, H34B), C32(H32A,H32B), C29(H29A,H29B), C37(H37A,H37B), C78(H78A,H78B), C38(H38A,H38B), C39(H39A,H39B), C73(H73A,H73B), C79(H79A,H79B), C79(H79C,H79D), C30(H30A,H30B), C40(H40A,H40B), C69(H69A,H69B), C72(H72A,H72B), C74(H74A, H74B), C31(H31A,H31B), C70(H70A,H70B), C80(H80A,H80B), C75(H75A,H75B), C75(H75C,H75D), C71(H71A,H71B), C76(H76A,H76B), C80A(H80C,H80D), C76A(H76C, H76D) 4.b Aromatic/amide H refined with riding coordinates: C13(H13), C8(H8), C7(H7), C2(H2), C10(H10), C48(H48), C47(H47), C42(H42), C16(H16), C12(H12), C5(H5), C53(H53), C27(H27), C43(H43), C3(H3), C11(H11), C50(H50), C67(H67), C52(H52), C44(H44), C4(H4), C45(H45), C51(H51), C17(H17), C26(H26), C19(H19), C21(H21), C18(H18), C22(H22), C56(H56), C25(H25), C24(H24), C58(H58), C64(H64), C66(H66), C59(H59), C61(H61), C57(H57), C62(H62), C65(H65), C58A(H58A), C61A(H61A), C57A(H57A), C59A(H59A), C62A(H62A), C56A(H56A), C67A(H67A), C66A(H66A), C65A(H65A), C64A(H64A) ; _shelx_res_file ; hasj160808b.res created by SHELXL-2014/7 TITL hasj160808b_a.res in P2(1)/c REM Old TITL hasj160808b in P21/m #11 REM SHELXT solution in P2(1)/c REM R1 0.196, Rweak 0.162, Alpha 0.080, Orientation as input REM Formula found by SHELXT: C80 N2 O8 Ca2 CELL 1.54184 22.286912 15.1455 22.428732 90 118.2936 90 ZERR 8 0.000522 0.000241 0.000522 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Ca N O UNIT 320 352 8 16 24 RIGU C56A C57A C58A C59A C60A C55A N4A C68A C67A C66A C65A C64A C63A C62A C61A L.S. 10 PLAN 20 FREE Ca2 C55 FREE Ca2 C56 FREE Ca2 H56 FREE Ca2 C56A FREE Ca2 C55A FREE Ca2 H56A FREE Ca2 C54 FREE Ca1 C16 FREE Ca1 C15 FREE Ca1 C13 FREE Ca1 C14 FREE Ca1 H16 FREE Ca1 H13 BOND $H LIST 4 MORE -1 CONF fmap 2 acta OMIT -2 0 2 OMIT 1 1 0 REM REM REM WGHT 0.053000 1.418000 FVAR 2.20764 0.77093 0.68706 0.72290 CA1 3 0.460305 0.680292 0.666412 11.00000 0.02022 0.01614 = 0.01591 0.00072 0.00666 0.00043 CA2 3 0.911203 0.286641 0.716336 11.00000 0.01779 0.02202 = 0.02252 -0.00061 0.00853 -0.00256 O1 5 0.401126 0.581403 0.569876 11.00000 0.02718 0.01962 = 0.01928 -0.00083 0.00826 -0.00318 O2 5 0.539571 0.565560 0.706012 11.00000 0.02435 0.02527 = 0.02274 0.00183 0.00983 0.00784 O3 5 0.393767 0.594961 0.700407 11.00000 0.02320 0.02856 = 0.02581 0.00458 0.01119 -0.00071 O6 5 0.818214 0.180754 0.671433 11.00000 0.01971 0.02374 = 0.03754 0.00732 0.00576 -0.00264 O4 5 0.951935 0.180193 0.667324 11.00000 0.02184 0.02825 = 0.03402 -0.00648 0.00861 0.00218 N1 4 0.525633 0.761775 0.767210 11.00000 0.02256 0.02089 = 0.01736 -0.00120 0.00766 0.00041 O5 5 0.941771 0.203661 0.815261 11.00000 0.02732 0.06558 = 0.03255 0.01741 0.00960 -0.00672 N3 4 1.013930 0.369085 0.770524 11.00000 0.01720 0.02435 = 0.02918 -0.00340 0.01082 -0.00385 N2 4 0.427454 0.788876 0.580767 11.00000 0.03535 0.01915 = 0.02026 0.00319 0.00879 0.00005 PART 5 N4 4 0.827314 0.394689 0.655647 41.00000 0.02121 0.01888 = 0.03168 -0.00463 0.01328 0.00057 PART 0 C14 1 0.480616 0.777920 0.792246 11.00000 0.02689 0.01377 = 0.02008 -0.00172 0.00988 -0.00097 C6 1 0.640078 0.756831 0.873731 11.00000 0.02592 0.01822 = 0.02248 -0.00335 0.00728 -0.00092 C1 1 0.596195 0.766984 0.802691 11.00000 0.02657 0.01707 = 0.02051 -0.00254 0.00887 -0.00258 C13 1 0.414822 0.805448 0.742930 11.00000 0.02814 0.01927 = 0.02321 -0.00197 0.00909 0.00133 AFIX 43 H13 2 0.407905 0.818209 0.699566 11.00000 -1.20000 AFIX 0 C33 1 0.571540 0.520913 0.671346 11.00000 0.02763 0.02551 = 0.02399 -0.00016 0.01235 0.00636 AFIX 23 H33A 2 0.555840 0.545032 0.626316 11.00000 -1.20000 H33B 2 0.561818 0.458132 0.667655 11.00000 -1.20000 AFIX 0 C8 1 0.553718 0.737375 0.916273 11.00000 0.03928 0.02116 = 0.01869 0.00000 0.01373 0.00199 AFIX 43 H8 2 0.550668 0.718372 0.954175 11.00000 -1.20000 AFIX 0 C7 1 0.616290 0.736225 0.922731 11.00000 0.03360 0.02144 = 0.01644 -0.00008 0.00540 0.00326 AFIX 43 H7 2 0.650383 0.719620 0.965316 11.00000 -1.20000 AFIX 0 C15 1 0.486502 0.807959 0.577473 11.00000 0.04084 0.02680 = 0.01219 0.00067 0.00789 -0.00905 C2 1 0.628348 0.778758 0.762307 11.00000 0.03057 0.02990 = 0.02490 -0.00287 0.01189 -0.00829 AFIX 43 H2 2 0.601116 0.786560 0.715958 11.00000 -1.20000 AFIX 0 C10 1 0.433721 0.774831 0.870820 11.00000 0.04055 0.02211 = 0.03377 0.00057 0.02387 -0.00260 AFIX 43 H10 2 0.440154 0.765352 0.914429 11.00000 -1.20000 AFIX 0 C9 1 0.489085 0.763912 0.858775 11.00000 0.03040 0.01646 = 0.02347 -0.00060 0.01359 -0.00039 C35 1 0.655141 0.540897 0.787796 11.00000 0.02441 0.02972 = 0.02583 0.00029 0.01018 0.00349 AFIX 23 H35A 2 0.678508 0.488622 0.813165 11.00000 -1.20000 H35B 2 0.680604 0.592745 0.811963 11.00000 -1.20000 AFIX 0 C49 1 1.115790 0.372582 0.749005 11.00000 0.02199 0.01716 = 0.04020 -0.00259 0.01564 -0.00120 C36 1 0.582257 0.544455 0.777210 11.00000 0.02565 0.02402 = 0.02229 0.00287 0.00991 0.00464 AFIX 23 H36A 2 0.569284 0.487990 0.788061 11.00000 -1.20000 H36B 2 0.578001 0.589513 0.805714 11.00000 -1.20000 AFIX 0 C41 1 1.042846 0.385505 0.839546 11.00000 0.02250 0.01872 = 0.03001 -0.00228 0.01131 -0.00599 C77 1 0.750166 0.197432 0.616693 11.00000 0.01921 0.02798 = 0.02510 0.00042 0.00921 0.00018 AFIX 23 H77A 2 0.748761 0.190803 0.573033 11.00000 -1.20000 H77B 2 0.735119 0.256486 0.619944 11.00000 -1.20000 AFIX 0 C34 1 0.647054 0.538013 0.715533 11.00000 0.02769 0.02898 = 0.02871 0.00017 0.01472 0.00132 AFIX 23 H34A 2 0.660414 0.593672 0.703905 11.00000 -1.20000 H34B 2 0.674167 0.490900 0.711113 11.00000 -1.20000 AFIX 0 C48 1 1.167987 0.344930 0.816412 11.00000 0.01780 0.02116 = 0.04921 -0.00185 0.01386 0.00160 AFIX 43 H48 2 1.208364 0.324534 0.818652 11.00000 -1.20000 AFIX 0 C54 1 1.045654 0.384367 0.731179 11.00000 0.01955 0.01528 = 0.03366 -0.00372 0.01353 -0.00305 C47 1 1.166242 0.344643 0.874974 11.00000 0.02115 0.02155 = 0.03985 0.00178 0.00540 -0.00017 AFIX 43 H47 2 1.205471 0.323559 0.911848 11.00000 -1.20000 AFIX 0 C42 1 0.997158 0.413308 0.862702 11.00000 0.02576 0.03202 = 0.03420 -0.00757 0.01557 -0.00874 AFIX 43 H42 2 0.952317 0.425167 0.830817 11.00000 -1.20000 AFIX 0 C46 1 1.112020 0.372437 0.890174 11.00000 0.02423 0.01976 = 0.03319 -0.00126 0.00919 -0.00499 C16 1 0.525469 0.733039 0.580149 11.00000 0.03659 0.03311 = 0.01839 0.00010 0.01247 -0.00709 AFIX 43 H16 2 0.505970 0.677630 0.576287 11.00000 -1.20000 AFIX 0 C32 1 0.363378 0.604235 0.498927 11.00000 0.02683 0.02617 = 0.01887 -0.00023 0.00591 -0.00005 AFIX 23 H32A 2 0.379245 0.659846 0.490045 11.00000 -1.20000 H32B 2 0.315074 0.609056 0.484753 11.00000 -1.20000 AFIX 0 C29 1 0.390468 0.487723 0.572547 11.00000 0.03748 0.02002 = 0.02922 -0.00168 0.01380 -0.00656 AFIX 23 H29A 2 0.347827 0.476588 0.573004 11.00000 -1.20000 H29B 2 0.427331 0.461826 0.612807 11.00000 -1.20000 AFIX 0 C12 1 0.360367 0.814298 0.756024 11.00000 0.02681 0.02089 = 0.03831 -0.00384 0.01142 -0.00025 AFIX 43 H12 2 0.317774 0.830363 0.721375 11.00000 -1.20000 AFIX 0 PART 5 C68 1 0.823041 0.429831 0.596555 41.00000 0.01435 0.01608 = 0.03388 0.00479 0.00972 0.00173 PART 0 C5 1 0.710963 0.759841 0.898263 11.00000 0.02769 0.02745 = 0.02704 -0.00277 0.00268 -0.00329 AFIX 43 H5 2 0.739186 0.754280 0.944653 11.00000 -1.20000 AFIX 0 C37 1 0.320172 0.598303 0.669685 11.00000 0.02368 0.03151 = 0.03556 0.00476 0.01091 0.00028 AFIX 23 H37A 2 0.299851 0.593015 0.620852 11.00000 -1.20000 H37B 2 0.305474 0.653524 0.680497 11.00000 -1.20000 AFIX 0 C78 1 0.706531 0.128764 0.626158 11.00000 0.02493 0.02525 = 0.04957 -0.00263 0.01990 -0.00277 AFIX 23 H78A 2 0.665353 0.117203 0.584150 11.00000 -1.20000 H78B 2 0.694317 0.146480 0.660569 11.00000 -1.20000 AFIX 0 C53 1 1.002137 0.408298 0.663450 11.00000 0.02427 0.02383 = 0.03422 -0.00040 0.01421 -0.00233 AFIX 43 H53 2 0.956516 0.418877 0.650622 11.00000 -1.20000 AFIX 0 C27 1 0.315674 0.797304 0.564271 11.00000 0.03775 0.03023 = 0.01977 -0.00181 0.00525 0.00750 AFIX 43 H27 2 0.318778 0.736522 0.570960 11.00000 -1.20000 AFIX 0 C43 1 1.015709 0.423853 0.930582 11.00000 0.04172 0.03909 = 0.03816 -0.01173 0.02387 -0.01460 AFIX 43 H43 2 0.983358 0.441036 0.943336 11.00000 -1.20000 AFIX 0 C38 1 0.299915 0.521189 0.699005 11.00000 0.03129 0.04460 = 0.03797 0.00850 0.01585 -0.00445 AFIX 23 H38A 2 0.293711 0.467950 0.672663 11.00000 -1.20000 H38B 2 0.258343 0.533575 0.701273 11.00000 -1.20000 AFIX 0 C20 1 0.515999 0.891439 0.575881 11.00000 0.05585 0.03298 = 0.01439 -0.00116 0.00984 -0.01534 C3 1 0.698384 0.779332 0.787972 11.00000 0.03245 0.03926 = 0.04085 -0.00667 0.02127 -0.01359 AFIX 43 H3 2 0.716906 0.785569 0.758763 11.00000 -1.20000 AFIX 0 C28 1 0.372055 0.841797 0.566209 11.00000 0.04295 0.02229 = 0.01302 0.00005 0.00386 0.00389 C39 1 0.360819 0.512856 0.769628 11.00000 0.04071 0.04307 = 0.03085 0.00472 0.02110 0.00033 AFIX 23 H39A 2 0.358075 0.555159 0.800718 11.00000 -1.20000 H39B 2 0.364168 0.453766 0.787627 11.00000 -1.20000 AFIX 0 C73 1 1.008246 0.160931 0.849328 11.00000 0.03787 0.02877 = 0.03931 0.00638 0.01774 0.00121 AFIX 23 H73A 2 1.041840 0.194372 0.842869 11.00000 -1.20000 H73B 2 1.005978 0.101576 0.832137 11.00000 -1.20000 AFIX 0 PART 5 C55 1 0.817934 0.440227 0.705025 41.00000 0.01192 0.02861 = 0.03621 -0.00180 0.00815 -0.00016 PART 0 C11 1 0.369103 0.799307 0.820562 11.00000 0.03225 0.02527 = 0.04918 -0.00119 0.02628 -0.00255 AFIX 43 H11 2 0.332984 0.805378 0.830079 11.00000 -1.20000 AFIX 0 C50 1 1.136105 0.383742 0.699248 11.00000 0.02960 0.02718 = 0.05461 -0.00464 0.02826 -0.00187 AFIX 43 H50 2 1.181979 0.376696 0.711601 11.00000 -1.20000 AFIX 0 C79 1 0.753707 0.048618 0.648758 11.00000 0.03261 0.02168 = 0.04982 -0.00477 0.02298 -0.00268 PART 1 AFIX 23 H79A 2 0.740774 0.006853 0.673440 21.00000 -1.20000 H79B 2 0.753762 0.018969 0.610449 21.00000 -1.20000 AFIX 23 PART 0 PART 2 H79C 2 0.755555 0.023007 0.689235 -21.00000 -1.20000 H79D 2 0.737145 0.004115 0.613438 -21.00000 -1.20000 AFIX 0 PART 0 PART 5 C67 1 0.826505 0.366053 0.552692 41.00000 0.02104 0.02487 = 0.02794 0.00122 0.00984 -0.00217 AFIX 43 H67 2 0.827036 0.306833 0.563892 41.00000 -1.20000 AFIX 0 PART 0 C30 1 0.388652 0.449277 0.508803 11.00000 0.05249 0.02555 = 0.03402 -0.00563 0.01826 0.00150 AFIX 23 H30A 2 0.351861 0.406918 0.487471 11.00000 -1.20000 H30B 2 0.431368 0.420275 0.519437 11.00000 -1.20000 AFIX 0 C40 1 0.419748 0.532803 0.756818 11.00000 0.03163 0.04046 = 0.02742 0.00818 0.01401 0.00468 AFIX 23 H40A 2 0.457083 0.558800 0.796654 11.00000 -1.20000 H40B 2 0.435852 0.479328 0.745222 11.00000 -1.20000 AFIX 0 C52 1 1.023392 0.417015 0.614718 11.00000 0.03833 0.02940 = 0.03531 -0.00003 0.01902 -0.00348 AFIX 43 H52 2 0.992146 0.431028 0.570297 11.00000 -1.20000 AFIX 0 C44 1 1.082451 0.408825 0.979547 11.00000 0.05034 0.04213 = 0.02919 -0.00830 0.01783 -0.01649 AFIX 43 H44 2 1.095507 0.415043 1.025335 11.00000 -1.20000 AFIX 0 C69 1 1.022378 0.160849 0.686029 11.00000 0.02372 0.02738 = 0.04727 -0.00614 0.01385 0.00393 AFIX 23 H69A 2 1.035051 0.102876 0.706658 11.00000 -1.20000 H69B 2 1.052466 0.204404 0.717873 11.00000 -1.20000 AFIX 0 C4 1 0.741036 0.770670 0.856924 11.00000 0.02395 0.03771 = 0.04557 -0.00396 0.01212 -0.00811 AFIX 43 H4 2 0.788165 0.772063 0.874872 11.00000 -1.20000 AFIX 0 C45 1 1.129099 0.384282 0.958266 11.00000 0.03498 0.03016 = 0.03108 -0.00082 0.00482 -0.00899 AFIX 43 H45 2 1.174106 0.375201 0.990911 11.00000 -1.20000 AFIX 0 C51 1 1.091556 0.404679 0.632742 11.00000 0.04470 0.03461 = 0.04699 -0.00267 0.03268 -0.00484 AFIX 43 H51 2 1.106853 0.410355 0.600889 11.00000 -1.20000 AFIX 0 C72 1 0.913374 0.139359 0.601803 11.00000 0.03202 0.03431 = 0.03582 -0.01011 0.00654 0.00732 AFIX 23 H72A 2 0.866963 0.161357 0.579093 11.00000 -1.20000 H72B 2 0.912462 0.075669 0.605852 11.00000 -1.20000 AFIX 0 C74 1 1.026026 0.158926 0.923183 11.00000 0.04280 0.03733 = 0.03516 0.00974 0.01001 0.00700 AFIX 23 H74A 2 1.051193 0.211311 0.946621 11.00000 -1.20000 H74B 2 1.052691 0.106996 0.945559 11.00000 -1.20000 AFIX 0 C31 1 0.376972 0.529241 0.462452 11.00000 0.06119 0.03208 = 0.02902 -0.00495 0.02362 0.00190 AFIX 23 H31A 2 0.416962 0.541116 0.457166 11.00000 -1.20000 H31B 2 0.338248 0.519618 0.418133 11.00000 -1.20000 AFIX 0 C70 1 1.026876 0.163970 0.620277 11.00000 0.04499 0.03736 = 0.06181 0.00044 0.03390 0.00611 AFIX 23 H70A 2 1.050098 0.112236 0.615814 11.00000 -1.20000 H70B 2 1.050899 0.216432 0.618417 11.00000 -1.20000 AFIX 0 C23 1 0.364875 0.935323 0.555359 11.00000 0.06458 0.02223 = 0.01979 0.00056 0.00695 0.00900 C17 1 0.591333 0.737196 0.588224 11.00000 0.03993 0.05610 = 0.01818 -0.00348 0.01412 -0.00738 AFIX 43 H17 2 0.615545 0.685564 0.592218 11.00000 -1.20000 AFIX 0 C26 1 0.255642 0.839084 0.552927 11.00000 0.03903 0.05015 = 0.02618 -0.01095 0.00376 0.01101 AFIX 43 H26 2 0.220363 0.806830 0.553402 11.00000 -1.20000 AFIX 0 C19 1 0.581507 0.892789 0.581967 11.00000 0.05979 0.05671 = 0.01841 -0.00670 0.01549 -0.03581 AFIX 43 H19 2 0.599916 0.947267 0.580314 11.00000 -1.20000 AFIX 0 C21 1 0.481547 0.975636 0.568542 11.00000 0.07492 0.02548 = 0.02568 -0.00001 0.01494 -0.01646 AFIX 43 H21 2 0.507222 1.025012 0.570487 11.00000 -1.20000 AFIX 0 C18 1 0.620526 0.818308 0.590273 11.00000 0.04472 0.06727 = 0.02154 -0.01001 0.01567 -0.02286 AFIX 43 H18 2 0.664933 0.822674 0.597013 11.00000 -1.20000 AFIX 0 C22 1 0.419674 0.993241 0.559562 11.00000 0.09003 0.01555 = 0.02650 0.00268 0.01652 -0.00108 AFIX 43 H22 2 0.408904 1.053032 0.555104 11.00000 -1.20000 AFIX 0 PART 5 C56 1 0.811778 0.383432 0.751976 41.00000 0.01723 0.03232 = 0.03449 -0.00444 0.00973 0.00109 AFIX 43 H56 2 0.807223 0.323140 0.743060 41.00000 -1.20000 AFIX 0 PART 0 C25 1 0.248817 0.929354 0.540885 11.00000 0.05645 0.05276 = 0.03435 -0.01063 0.00202 0.03039 AFIX 43 H25 2 0.208712 0.958453 0.532091 11.00000 -1.20000 AFIX 0 PART 5 C63 1 0.817055 0.520041 0.574188 41.00000 0.01983 0.02287 = 0.04569 0.00946 0.00397 -0.00069 PART 0 C24 1 0.303402 0.974935 0.542324 11.00000 0.07318 0.03134 = 0.03148 -0.00422 0.00316 0.02109 AFIX 43 H24 2 0.298753 1.035392 0.534127 11.00000 -1.20000 AFIX 0 PART 1 C80 1 0.822778 0.090320 0.694561 21.00000 0.02987 0.02191 = 0.03823 0.00695 0.01302 -0.00286 AFIX 23 H80A 2 0.832181 0.088872 0.741437 21.00000 -1.20000 H80B 2 0.858787 0.058984 0.690785 21.00000 -1.20000 AFIX 0 PART 0 PART 5 C58 1 0.815568 0.502655 0.824372 41.00000 0.02005 0.06113 = 0.04089 -0.02319 0.01331 -0.00591 AFIX 43 H58 2 0.817094 0.523591 0.864048 41.00000 -1.20000 AFIX 0 C64 1 0.817060 0.537786 0.512733 41.00000 0.02984 0.03589 = 0.04429 0.02131 0.00592 -0.00729 AFIX 43 H64 2 0.811841 0.596022 0.497946 41.00000 -1.20000 AFIX 0 PART 0 C75 1 0.956537 0.156141 0.920269 11.00000 0.06103 0.05087 = 0.04376 0.00839 0.03200 0.00853 PART 3 AFIX 23 H75A 2 0.938569 0.096478 0.911968 31.00000 -1.20000 H75B 2 0.959414 0.177101 0.962413 31.00000 -1.20000 AFIX 23 PART 0 PART 4 H75C 2 0.947646 0.209570 0.938625 -31.00000 -1.20000 H75D 2 0.952094 0.105333 0.944218 -31.00000 -1.20000 AFIX 0 PART 0 PART 5 C60 1 0.817102 0.532709 0.717994 41.00000 0.02044 0.02613 = 0.05152 -0.00698 0.01080 -0.00222 C66 1 0.829173 0.386395 0.493744 41.00000 0.02295 0.04927 = 0.03106 0.00534 0.00945 -0.00664 AFIX 43 H66 2 0.834169 0.341541 0.468118 41.00000 -1.20000 AFIX 0 PART 0 C71 1 0.951651 0.165904 0.564283 11.00000 0.05662 0.05274 = 0.04230 0.00194 0.02540 0.01931 AFIX 23 H71A 2 0.938510 0.224524 0.545007 11.00000 -1.20000 H71B 2 0.943780 0.124293 0.528429 11.00000 -1.20000 AFIX 0 PART 5 C59 1 0.816602 0.560363 0.776643 41.00000 0.02454 0.03667 = 0.05994 -0.02003 0.01177 -0.00208 AFIX 43 H59 2 0.816979 0.620702 0.784504 41.00000 -1.20000 AFIX 0 C61 1 0.815321 0.602202 0.672422 41.00000 0.03203 0.01871 = 0.06522 -0.00674 0.01375 0.00036 AFIX 43 H61 2 0.814544 0.659316 0.687268 41.00000 -1.20000 AFIX 0 C57 1 0.812214 0.413565 0.811028 41.00000 0.01811 0.05286 = 0.03890 -0.00957 0.01182 -0.00173 AFIX 43 H57 2 0.810234 0.373365 0.841391 41.00000 -1.20000 AFIX 0 C62 1 0.814625 0.597056 0.612675 41.00000 0.02984 0.02035 = 0.06495 0.00992 0.00954 0.00031 AFIX 43 H62 2 0.812201 0.651177 0.592061 41.00000 -1.20000 AFIX 0 C65 1 0.824423 0.473188 0.472973 41.00000 0.03197 0.05987 = 0.03241 0.01660 0.00673 -0.01200 AFIX 43 H65 2 0.826119 0.487771 0.433521 41.00000 -1.20000 AFIX 0 PART 0 PART 3 C76 1 0.913358 0.214478 0.864103 31.00000 0.03323 0.03125 = 0.03150 0.00294 0.01878 -0.00007 AFIX 23 H76A 2 0.916984 0.275219 0.879152 31.00000 -1.20000 H76B 2 0.866007 0.196294 0.843578 31.00000 -1.20000 AFIX 0 PART 0 PART 2 C80A 1 0.821641 0.079050 0.662586 -21.00000 0.02697 0.02487 = 0.03991 -0.00516 0.00381 0.00301 AFIX 23 H80C 2 0.830319 0.065565 0.625082 -21.00000 -1.20000 H80D 2 0.856899 0.052207 0.703485 -21.00000 -1.20000 AFIX 0 PART 0 PART 4 C76A 1 0.909295 0.148725 0.843225 -31.00000 0.03170 0.04552 = 0.06952 0.03182 0.02977 0.00890 AFIX 23 H76C 2 0.906325 0.088177 0.827972 -31.00000 -1.20000 H76D 2 0.863858 0.170008 0.830951 -31.00000 -1.20000 AFIX 0 PART 0 PART 6 C58A 1 0.824464 0.452631 0.848815 -41.00000 0.02462 0.05700 = 0.03477 -0.01692 0.01565 -0.00613 AFIX 43 H58A 2 0.828128 0.464510 0.891095 -41.00000 -1.20000 AFIX 0 C61A 1 0.815031 0.585693 0.705834 -41.00000 0.03018 0.03416 = 0.04611 -0.00381 0.01227 -0.00138 AFIX 43 H61A 2 0.816561 0.638675 0.727471 -41.00000 -1.20000 AFIX 0 C60A 1 0.819660 0.508569 0.744518 -41.00000 0.01822 0.02846 = 0.04015 -0.00840 0.01365 -0.00217 C57A 1 0.820260 0.367093 0.825356 -41.00000 0.01704 0.05581 = 0.02924 -0.01184 0.01193 -0.00472 AFIX 43 H57A 2 0.818774 0.319682 0.850974 -41.00000 -1.20000 AFIX 0 C59A 1 0.822902 0.520792 0.805282 -41.00000 0.02099 0.03636 = 0.04288 -0.01838 0.02165 0.00084 AFIX 43 H59A 2 0.824217 0.578642 0.819756 -41.00000 -1.20000 AFIX 0 C62A 1 0.808941 0.594653 0.644521 -41.00000 0.04484 0.01905 = 0.04784 0.00057 0.02183 -0.00136 AFIX 43 H62A 2 0.802235 0.652682 0.629140 -41.00000 -1.20000 AFIX 0 C55A 1 0.819845 0.420646 0.722142 -41.00000 0.01762 0.02552 = 0.02430 -0.01039 0.00953 -0.00493 C56A 1 0.818249 0.352365 0.762340 -41.00000 0.01442 0.03250 = 0.02968 -0.00325 0.01351 0.00232 AFIX 43 H56A 2 0.815757 0.294612 0.747251 -41.00000 -1.20000 AFIX 0 N4A 4 0.825614 0.399264 0.666329 -41.00000 0.02469 0.03065 = 0.03034 -0.00638 0.01794 0.00326 C63A 1 0.810671 0.531726 0.596563 -41.00000 0.02652 0.02733 = 0.04066 0.00091 0.01123 0.00074 C68A 1 0.817741 0.441475 0.609878 -41.00000 0.00956 0.03210 = 0.03079 -0.00985 0.00922 0.00223 C67A 1 0.824676 0.388344 0.562777 -41.00000 0.02347 0.01893 = 0.02689 -0.00027 0.01267 -0.00085 AFIX 43 H67A 2 0.832673 0.328430 0.572328 -41.00000 -1.20000 AFIX 0 C66A 1 0.820333 0.419685 0.501038 -41.00000 0.03009 0.05010 = 0.02672 0.00132 0.01054 -0.00697 AFIX 43 H66A 2 0.823611 0.381076 0.470467 -41.00000 -1.20000 AFIX 0 C65A 1 0.811348 0.506786 0.488212 -41.00000 0.04463 0.04518 = 0.03538 0.00820 0.01974 -0.00825 AFIX 43 H65A 2 0.809066 0.530832 0.449036 -41.00000 -1.20000 AFIX 0 C64A 1 0.805532 0.560105 0.536855 -41.00000 0.04121 0.03901 = 0.04082 0.00658 0.01505 -0.00619 AFIX 43 H64A 2 0.797465 0.619981 0.527164 -41.00000 -1.20000 AFIX 0 HKLF 4 REM hasj160808b_a.res in P2(1)/c REM R1 = 0.0385 for 11375 Fo > 4sig(Fo) and 0.0452 for all 12947 data REM 985 parameters refined using 120 restraints END WGHT 0.0530 1.4175 REM Highest difference peak 0.445, deepest hole -0.407, 1-sigma level 0.043 Q1 1 0.9466 0.1602 0.8009 11.00000 0.05 0.44 Q2 1 0.4110 0.5840 0.7722 11.00000 0.05 0.29 Q3 1 0.4892 0.9250 0.5727 11.00000 0.05 0.25 Q4 1 0.4371 0.6448 0.7027 11.00000 0.05 0.24 Q5 1 0.9182 0.1953 0.5807 11.00000 0.05 0.23 Q6 1 0.3729 0.8930 0.5568 11.00000 0.05 0.23 Q7 1 0.9506 0.2314 0.6505 11.00000 0.05 0.23 Q8 1 0.9334 0.2496 0.6755 11.00000 0.05 0.22 Q9 1 0.4998 0.8495 0.5722 11.00000 0.05 0.21 Q10 1 0.4630 0.7481 0.6519 11.00000 0.05 0.21 Q11 1 0.4920 0.6918 0.6368 11.00000 0.05 0.21 Q12 1 1.0187 0.4358 0.6464 11.00000 0.05 0.21 Q13 1 0.9149 0.2233 0.7130 11.00000 0.05 0.21 Q14 1 0.4336 0.6942 0.6957 11.00000 0.05 0.20 Q15 1 0.4275 0.7354 0.5787 11.00000 0.05 0.20 Q16 1 0.8932 0.3185 0.7510 11.00000 0.05 0.20 Q17 1 0.9539 0.2077 0.9171 11.00000 0.05 0.20 Q18 1 1.0835 0.3702 0.8670 11.00000 0.05 0.19 Q19 1 0.6159 0.7566 0.8438 11.00000 0.05 0.19 Q20 1 0.5396 0.9016 0.5693 11.00000 0.05 0.19 ; _shelx_res_checksum 67458 _shelx_hkl_file ; 0 0 -4 22601.2 570.090 1 0 0 -5 140.681 66.8517 1 0 0 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90.7594 2 2 6 21 28.0625 46.8095 6 2 6 22 1019.05 91.1136 6 -2 7 23 142.218 51.1992 6 -2 7 22 1740.04 144.011 6 -2 7 21 3582.28 225.788 6 -2 7 20 409.361 91.0903 6 2 7 -19 71.4990 50.1177 2 -2 7 19 140.007 78.2216 6 -2 7 19 43.5554 72.6200 3 2 7 -18 799.848 109.337 2 -2 7 18 843.781 124.273 6 2 7 -17 10788.0 392.912 2 -2 7 17 10305.0 448.538 6 -2 7 16 362.676 94.9616 6 2 7 -16 459.062 83.6747 2 2 7 -15 300.089 73.8019 2 2 7 -15 328.945 181.697 1 -2 7 15 299.590 100.261 6 -2 7 14 945.418 130.309 6 2 7 -14 1225.22 281.966 1 2 7 -14 1051.09 121.163 2 2 7 -13 85.8946 41.7865 2 -2 7 13 95.6032 58.3743 6 2 7 -13-26.1501 112.065 1 -2 -7 12 4517.13 465.342 7 2 7 -12 4836.93 237.263 2 -2 7 12 4949.68 270.035 6 2 7 -12 5171.15 509.151 1 2 7 -11 25416.3 1127.04 1 2 7 -10 26845.1 1103.49 1 2 7 -9 4787.59 419.114 1 2 7 -8 940.152 189.893 1 2 7 -7 6412.66 446.357 1 2 7 -6 33109.2 1056.91 1 2 -7 -6 32644.7 919.134 7 2 7 -5 4536.05 351.484 1 2 7 -4 29536.5 929.553 1 2 7 -3 259.284 91.4054 1 2 7 -2 5601.30 346.671 1 -2 7 2 5660.26 249.917 1 -2 7 1 5278.66 268.350 1 -2 -7 1 5086.38 373.492 7 -2 7 0 444.086 85.5463 1 -2 -7 0 674.310 161.166 7 -2 7 -1 24167.5 728.326 1 -2 -7 -1 24370.9 864.220 7 -2 -7 -2 3941.04 326.910 7 -2 7 -2 3315.81 266.822 1 -2 -7 -3 29128.5 951.167 7 -2 7 -3 28845.6 912.279 1 -2 7 -4 28460.3 960.673 1 -2 -7 -4 30073.6 952.764 7 -2 -7 -5 35865.7 1062.52 7 -2 7 -5 34174.7 1126.93 1 -2 7 -6 3173.30 333.869 1 -2 7 -7 8989.10 600.114 1 -2 7 -8 6429.49 535.667 1 -2 7 -9 1405.86 272.388 1 -2 7 -9 1264.80 122.466 2 -2 7 -10 93.4904 40.4466 2 -2 7 -10 179.002 111.383 1 -2 7 -11 2961.04 194.884 2 -2 7 -11 2557.77 402.586 1 -2 7 -12 6649.27 670.326 1 -2 7 -12 6665.11 308.426 2 -2 7 -13 5977.61 651.722 1 -2 7 -13 6534.59 309.724 2 -2 7 -14 9655.55 390.427 2 -2 7 -15 4817.78 266.856 2 -2 7 -16 6794.75 315.822 2 2 7 16 7348.91 365.284 6 -2 7 -17 3734.23 219.998 2 2 7 17 3513.33 244.073 6 2 7 18 3119.29 219.091 6 -2 7 -18 2806.53 182.236 2 -2 7 -19 4552.48 211.555 2 2 7 19 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214.691 1 2 9 -8 703.715 90.0492 2 2 9 -7 3733.30 387.340 1 2 9 -6 703.011 170.806 1 2 -9 -5 648.647 145.086 7 2 9 -5 379.503 122.076 1 2 9 -4 10711.9 582.628 1 2 9 -3 25951.7 929.019 1 -2 -9 3 25067.8 1086.33 7 -2 -9 2 21341.1 963.850 7 2 9 -2 20379.9 791.667 1 -2 -9 1 62550.3 1803.75 7 2 9 -1 63516.7 1566.06 1 2 9 0 4531.10 337.522 1 -2 -9 0 3983.42 385.322 7 2 9 1 194.310 68.5594 1 -2 -9 -1 276.968 129.521 7 -2 -9 -2-2.70275 80.8201 7 -2 9 -2-3.39738 67.3414 1 -2 -9 -3 14306.3 733.891 7 -2 9 -3 15630.0 711.184 1 -2 9 -4 131.636 91.3305 1 -2 -9 -4 200.768 127.039 7 -2 9 -5 6615.26 499.406 1 -2 9 -6 8368.57 317.351 2 -2 9 -6 8307.39 594.480 1 -2 9 -7 3883.24 429.918 1 -2 9 -7 4107.68 222.377 2 -2 9 -8 868.099 110.949 2 -2 9 -8 1057.60 239.233 1 -2 9 -9 6160.41 286.876 2 -2 9 -9 6022.67 582.796 1 -2 9 -10 12.6329 53.1763 2 -2 9 -10 210.153 165.892 1 -2 9 -11 1078.92 273.923 1 -2 9 -11 1382.96 143.874 2 -2 9 -12 3968.27 241.701 2 -2 9 -13 24205.4 676.076 2 2 9 13 25109.5 704.862 6 2 9 14 361.881 90.3317 6 -2 9 -14 264.210 80.9836 2 2 9 15 1059.29 128.289 6 -2 9 -15 1145.26 133.528 2 -2 9 -16 39.6191 50.2931 2 2 9 16 95.2755 70.7714 6 -2 9 -17 815.457 103.146 2 2 9 17 947.906 114.123 6 -2 9 -18 787.388 91.5376 2 2 9 18 641.340 87.2866 6 -2 9 -19 24.6865 31.6074 2 2 9 19 21.8528 41.1426 6 -2 10 20 2647.21 170.491 3 2 10 -19 5521.21 219.910 2 -2 10 19 5319.03 281.533 3 -2 10 18 4810.50 293.815 3 2 10 -18 5373.98 240.452 2 2 10 -17 103.146 55.8398 2 2 10 -16 1547.63 146.649 2 2 10 -15 134.865 59.5053 2 2 10 -14 211.192 57.3901 2 2 10 -13 69.0620 53.7508 2 -2 -10 12 1358.42 320.265 7 2 10 -12 1591.00 149.183 2 2 10 -11 417.740 79.6254 2 2 10 -11 250.945 161.912 1 -2 -10 11 454.760 208.451 7 -2 -10 10 2.76323 119.108 7 2 10 -10 92.8351 116.760 1 2 10 -10-24.7244 60.3339 2 2 10 -9 7165.82 307.148 2 2 10 -9 7250.09 599.780 1 -2 -10 9 6720.50 656.505 7 -2 -10 8 1428.05 303.660 7 2 10 -8 1429.08 254.368 1 2 10 -8 1237.93 128.462 2 -2 -10 7 1313.29 264.559 7 2 10 -7 937.534 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394.935 1 -2 10 -10 2875.88 201.828 2 -2 10 -11-1.40885 63.1273 2 -2 10 -12 5034.78 275.016 2 -2 10 -13 4597.26 262.291 2 -2 10 -14 1379.88 145.606 2 -2 10 -15 7354.67 317.306 2 -2 10 -16 922.388 107.689 2 -2 10 -17 3986.01 202.027 2 -2 10 -18 884.104 86.6078 2 2 10 18 641.336 86.5282 3 -2 10 -19 979.759 75.3623 2 -2 11 20 290.648 60.2706 3 -2 11 19 1988.08 158.724 3 2 11 -19 1632.54 106.820 2 2 11 -18 143.495 46.3651 2 -2 11 18 130.976 68.4810 3 2 11 -17 4612.44 224.313 2 2 11 -16 199.393 69.1470 2 2 11 -15 11686.5 410.293 2 2 11 -14 7931.29 337.998 2 2 11 -13 1309.80 140.744 2 2 11 -12 2413.05 187.083 2 2 11 -11 11687.0 425.290 2 -2 -11 10 514.942 200.384 7 2 11 -10 465.242 91.6396 2 2 11 -10 713.596 234.096 1 2 11 -9 245.553 133.378 1 2 11 -9 320.792 73.5912 2 -2 -11 9 72.7277 119.677 7 2 11 -8 6458.53 580.077 1 2 11 -8 6838.93 307.878 2 -2 -11 8 6330.77 649.414 7 2 11 -7 274.328 68.0375 2 2 11 -7 327.045 161.194 1 -2 -11 7 231.778 121.014 7 2 11 -6 4227.69 232.131 2 2 11 -6 3985.74 414.660 1 -2 -11 6 4341.80 551.946 7 2 11 -5 2854.64 340.395 1 2 11 -5 2765.76 184.290 2 -2 -11 5 2457.92 382.392 7 2 -11 -4 1178.28 235.858 7 -2 -11 4 1017.06 254.726 7 -2 -11 4 1157.14 119.771 4 2 -11 -4 909.630 100.227 4 2 -11 -3 19590.1 523.393 4 2 -11 -3 20536.9 992.517 7 -2 -11 3 20362.2 1098.87 7 -2 -11 3 21535.6 562.972 4 -2 -11 2 3372.21 194.315 4 2 -11 -2 3082.16 375.266 7 -2 -11 2 3196.88 417.602 7 -2 -11 1 1336.59 122.375 4 -2 -11 1 1019.12 238.005 7 -2 -11 0 9013.95 692.459 7 -2 11 0 8036.76 310.741 2 -2 -11 0 8073.88 313.846 4 -2 11 -1 855.841 104.071 2 -2 -11 -1 590.734 174.567 7 -2 -11 -1 970.925 108.742 4 -2 11 -2 112.083 44.0496 2 -2 -11 -2 150.538 95.0629 7 -2 -11 -2 125.582 38.2633 4 -2 11 -3 4002.89 221.207 2 -2 -11 -3 3952.25 207.585 4 -2 -11 -3 4219.03 447.574 7 -2 -11 -4 619.687 88.2801 4 -2 11 -4 522.379 88.1942 2 -2 11 -5 150.602 54.6108 2 -2 -11 -5 121.279 46.6018 4 -2 -11 -6 101.377 43.1394 4 -2 11 -6 187.880 66.3617 2 -2 11 -7 393.023 87.1175 2 -2 11 -8 255.255 75.3690 2 -2 11 -9 14252.4 478.918 2 -2 11 -10 3161.06 216.941 2 -2 11 -11-66.6311 65.0325 2 -2 11 -12 139.500 73.0867 2 -2 11 -13 160.468 77.0916 2 -2 11 -14 625.571 100.470 2 -2 11 -15 3325.03 201.229 2 -2 11 -16 2670.16 165.766 2 2 11 17 329.207 78.9941 3 -2 11 -17 465.393 68.6078 2 -2 11 -18 8411.54 252.453 2 -2 12 19 3187.26 179.587 3 -2 12 18 3444.57 213.126 3 2 12 -18 3199.19 153.249 2 2 12 -17 1929.02 134.900 2 -2 12 17 1845.05 183.099 3 2 12 -16 73.8973 47.4278 2 2 12 -15 165.925 62.1968 2 2 12 -14 3199.12 204.499 2 2 12 -13 111.779 72.2445 2 2 12 -12 124.404 67.9152 2 2 12 -11 7.78046 56.9219 2 2 12 -10 3907.16 239.435 2 2 12 -9 14136.3 478.957 2 2 12 -8 8064.00 345.917 2 2 12 -7 1047.43 131.303 2 -2 -12 7 770.716 260.651 7 -2 -12 6 5078.00 609.084 7 2 12 -6 4914.53 263.188 2 -2 -12 5 1282.07 333.065 7 2 12 -5 1193.86 133.609 2 2 12 -4 7964.99 334.654 2 -2 -12 4 8126.82 723.666 7 -2 -12 3 57056.8 2046.19 7 -2 -12 3 56043.4 1128.59 4 -2 -12 2 282.287 157.195 7 -2 -12 2 492.489 83.0340 4 2 -12 -2 443.730 172.250 7 -2 -12 1 2448.34 387.534 7 -2 -12 1 2623.53 181.309 4 -2 12 1 2466.32 170.961 2 2 -12 -1 2625.88 380.687 7 -2 -12 0 5465.82 557.288 7 -2 -12 0 5723.18 267.833 4 -2 12 0 5799.56 270.021 2 2 -12 0 5739.01 566.008 7 -2 12 -1 11204.5 395.212 2 -2 -12 -1 11660.4 396.464 4 -2 -12 -1 10394.7 769.242 7 -2 -12 -2 16789.1 492.445 4 -2 12 -2 16672.1 504.914 2 -2 12 -3 465.614 88.5313 2 -2 -12 -3 556.926 88.7359 4 -2 12 -4 7901.61 333.525 2 -2 -12 -4 7539.35 304.836 4 -2 12 -5 24608.0 654.855 2 -2 -12 -5 23060.8 596.403 4 -2 -12 -6 665.357 89.6111 4 -2 12 -6 683.593 104.357 2 -2 12 -7 7383.18 330.161 2 -2 12 -8 3885.62 238.281 2 -2 12 -9 1234.99 138.493 2 -2 12 -10 22641.0 635.006 2 -2 12 -11 3829.07 233.801 2 -2 12 -12 1609.42 154.613 2 -2 12 -13 382.580 90.4575 2 -2 12 -14 154.878 60.5738 2 -2 12 -15 1034.16 104.346 2 -2 12 -16 337.593 65.1375 2 -2 12 -17 4439.78 174.077 2 2 12 17 3727.44 191.187 3 -2 13 18 1351.91 117.187 3 2 13 -17 54.3041 41.1342 2 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800.235 3 -9 5 19 22959.3 743.238 6 -9 5 18 928.175 151.659 6 -9 5 18 726.642 154.081 3 9 5 -17 2139.06 329.721 1 -9 5 17 1866.66 228.702 3 -9 5 17 1931.32 200.117 6 9 5 -16 9080.13 676.350 1 -9 5 16 8802.01 470.176 3 -9 5 16 9219.64 427.421 6 9 5 -15 1134.42 249.880 1 -9 5 15 1134.90 149.296 6 -9 5 15 1295.29 183.325 3 9 5 -14-28.2446 113.286 1 -9 5 14 147.679 86.4832 6 -9 5 14 152.788 94.2727 3 9 5 -13 2106.78 298.276 1 -9 -5 13 2335.59 301.858 7 9 5 -12 4284.59 405.747 1 -9 -5 12 3919.91 394.299 7 -9 -5 11 3601.89 375.649 7 9 5 -11 3465.57 362.379 1 9 5 -10 426.546 141.622 1 -9 -5 10 334.423 148.297 7 -9 -5 9 763.217 187.134 7 -9 -5 8 11706.2 682.009 7 -9 -5 7 113.418 99.2995 7 -9 -5 6 3529.83 368.687 7 -9 -5 5 821.037 189.306 7 -9 -5 4 2502.05 305.898 7 -9 -5 3 2128.20 284.380 7 -9 -5 2 880.925 194.215 7 -9 -5 1 21780.1 939.341 7 -9 5 0 122.495 109.571 1 -9 -5 0 116.714 109.329 7 -9 -5 -1 217.877 121.921 7 -9 5 -1 261.214 113.243 1 -9 -5 -2 754.450 173.968 7 -9 5 -2 810.093 206.454 1 -9 -5 -3 8187.55 571.070 7 -9 5 -3 7795.92 631.054 1 -9 -5 -4 56.3251 97.1161 7 -9 5 -4 146.639 144.571 1 -9 -5 -5 68.1541 50.4091 4 -9 5 -5 65.8705 42.7991 2 -9 -5 -5-54.2350 86.4412 7 -9 5 -5-18.9002 99.3456 1 -9 -5 -6 765.173 105.844 4 -9 5 -6 826.793 113.030 2 -9 5 -6 946.040 263.743 1 -9 5 -7 153.796 58.5130 2 -9 -5 -7 217.128 70.3634 4 -9 5 -7 81.2265 126.889 1 -9 -5 -8 990.920 117.673 4 -9 5 -8 923.153 120.140 2 -9 5 -8 1068.86 293.486 1 -9 5 -9 380.426 99.9041 2 -9 -5 -9 430.413 84.6589 4 -9 5 -9 643.177 263.359 1 -9 -5 -10 396.067 83.1645 4 -9 5 -10 502.159 93.6390 2 -9 5 -11 9.76007 67.5359 2 -9 -5 -11-36.0653 55.5460 4 -9 5 -12 604.443 111.019 2 -9 5 -13 1871.37 170.580 2 -9 5 -14 4996.78 261.122 2 -9 5 -15 5227.95 249.655 2 -9 5 -16 1021.31 103.585 2 -9 5 -17 6410.21 226.999 2 9 5 17 6064.91 246.275 6 -9 6 26 161.515 49.7113 6 -9 6 25 77.2161 56.2330 6 -9 6 24 506.595 94.4892 6 -9 6 23 89.8203 65.0563 6 -9 6 23 74.9496 59.9306 3 -9 6 22 4651.85 289.395 6 -9 6 22 4959.71 303.319 3 -9 6 21 146.736 86.7294 6 -9 6 21 139.305 92.1821 3 -9 6 20 15814.2 587.798 6 -9 6 20 15793.0 634.823 3 -9 6 19 333.987 112.120 6 -9 6 19 482.309 149.657 3 -9 6 18 933.037 143.920 6 -9 6 18 1078.14 180.786 3 9 6 -17 240.542 120.317 1 -9 6 17 118.981 68.7443 6 -9 6 17 206.173 118.333 3 9 6 -16 23.5840 91.7109 1 -9 6 16 218.884 95.7070 6 -9 6 16 246.941 115.268 3 9 6 -15 2662.99 368.934 1 -9 6 15 2673.76 256.993 3 -9 6 15 2570.85 215.720 6 -9 6 14 215.338 71.9554 6 9 6 -14 332.368 151.022 1 -9 6 14 173.738 87.4770 3 -9 -6 13 1025.01 224.794 7 -9 6 13 725.927 113.490 6 9 6 -13 648.344 185.570 1 -9 6 13 903.048 157.978 3 9 6 -12 1844.47 287.499 1 -9 -6 12 1486.65 266.928 7 -9 6 12 1764.66 189.849 3 -9 -6 11 12229.8 752.919 7 9 6 -11 10947.3 686.736 1 9 6 -10 29443.2 1145.99 1 -9 -6 10 29091.5 1196.29 7 -9 -6 9 61238.5 1828.98 7 9 6 -9 60457.9 1737.83 1 -9 -6 8 6752.37 547.638 7 -9 -6 7 10296.8 668.208 7 -9 -6 6 1335.39 254.014 7 -9 -6 5 821.225 201.453 7 -9 -6 4 754.096 197.660 7 -9 -6 3 12699.2 726.799 7 -9 -6 2 2109.44 298.683 7 -9 -6 1 4098.28 409.073 7 -9 -6 0 222.086 140.681 7 -9 6 0 2.15933 87.0100 1 -9 -6 -1 28.2839 113.641 7 -9 6 -1 145.636 126.686 1 -9 6 -2 12914.1 788.809 1 -9 -6 -2 13426.4 761.781 7 -9 -6 -3 2973.24 356.131 7 -9 6 -3 3297.94 417.758 1 -9 -6 -4 4679.67 238.586 4 -9 6 -4 4430.88 228.944 2 -9 -6 -4 4522.74 440.373 7 -9 6 -4 4636.17 512.788 1 -9 -6 -5 158.551 56.7172 4 -9 6 -5 302.742 76.7328 2 -9 6 -5 240.248 153.214 1 -9 6 -6 1162.65 130.696 2 -9 -6 -6 1115.59 123.676 4 -9 6 -6 1125.40 294.783 1 -9 6 -7 225.698 73.7846 2 -9 -6 -7 145.159 62.1680 4 -9 6 -7 3.62469 107.335 1 -9 6 -8 639.631 108.058 2 -9 -6 -8 689.326 104.291 4 -9 6 -8 496.457 232.094 1 -9 6 -9 10732.3 420.575 2 -9 -6 -9 10404.1 385.272 4 -9 6 -10 24088.5 679.118 2 -9 -6 -10 23557.0 626.836 4 -9 6 -11 20300.1 612.521 2 -9 -6 -11 20692.3 556.022 4 -9 6 -12 99.3981 66.4044 2 -9 6 -13 73.6851 61.2741 2 -9 6 -14 121.035 63.9656 2 -9 6 -15 856.413 102.511 2 -9 6 -16 1916.68 130.161 2 9 6 16 1967.34 143.916 6 -9 6 -17 85.0795 33.2588 2 9 6 17-13.7002 34.5632 6 -9 7 25 44.8382 42.5022 6 -9 7 24 180.896 59.2948 6 -9 7 24 122.409 57.3597 3 -9 7 23 227.664 71.7152 6 -9 7 23 205.797 80.3809 3 -9 7 22 706.081 121.703 6 -9 7 22 462.820 107.915 3 -9 7 21 1177.07 151.055 6 -9 7 21 1292.38 178.773 3 -9 7 20 24564.9 810.837 3 -9 7 20 24719.0 739.598 6 -9 7 19 4848.46 305.611 6 -9 7 19 5129.15 355.080 3 -9 7 18 7938.74 396.835 6 -9 7 18 7388.76 438.276 3 -9 7 17 1432.82 168.787 6 -9 7 17 1431.30 200.514 3 9 7 -16 1333.11 286.892 1 -9 7 16 1638.24 179.572 6 -9 7 16 1607.89 211.135 3 9 7 -15 150.517 142.743 1 -9 7 15 174.235 78.9914 6 -9 7 15 19.3275 99.7848 3 -9 7 14 5429.65 368.356 3 9 7 -14 5388.77 529.071 1 -9 7 14 5037.93 293.504 6 -9 -7 13 438.211 174.370 7 -9 7 13 529.454 95.6499 6 9 7 -13 500.861 161.238 1 -9 7 13 622.565 141.342 3 9 7 -12 4814.17 478.987 1 -9 -7 12 4483.06 489.214 7 -9 7 12 4141.64 249.442 6 -9 7 12 5236.34 336.847 3 9 7 -11 161.281 133.514 1 -9 -7 11 33.3372 81.9734 7 -9 7 11-6.85576 71.4220 3 9 7 -10 431.659 147.812 1 -9 -7 10 168.059 144.830 7 -9 -7 9 5455.79 523.259 7 9 7 -9 5315.90 478.113 1 -9 -7 8 30171.1 1267.91 7 -9 -7 7 23954.2 1107.81 7 -9 -7 6-67.1973 136.091 7 -9 -7 5 320.355 156.026 7 -9 -7 4 1341.68 264.375 7 -9 -7 3 5663.20 505.981 7 -9 -7 2 4825.86 469.798 7 -9 -7 1 108.620 111.590 7 -9 -7 0 41387.5 1468.79 7 -9 -7 -1 15468.1 852.475 7 -9 -7 -2 933.869 221.117 7 -9 -7 -2 660.773 95.3254 4 -9 7 -2 517.357 144.205 1 -9 -7 -3 1299.29 127.175 4 -9 -7 -3 1114.49 230.153 7 -9 7 -3 1222.17 117.545 2 -9 7 -3 744.413 204.567 1 -9 -7 -4 8760.98 342.333 4 -9 7 -4 8342.81 692.231 1 -9 7 -4 8497.00 337.234 2 -9 -7 -4 8857.04 636.808 7 -9 7 -5 907.488 117.281 2 -9 -7 -5 970.010 115.555 4 -9 7 -5 825.737 257.259 1 -9 7 -6 218.419 77.7172 2 -9 -7 -6 87.6711 51.5905 4 -9 7 -6 257.748 185.950 1 -9 -7 -7 4756.94 252.423 4 -9 7 -7 4700.45 265.373 2 -9 7 -7 4174.57 554.344 1 -9 -7 -8 1618.10 148.006 4 -9 7 -8 1411.29 151.776 2 -9 7 -9 1605.30 162.726 2 -9 -7 -9 1392.82 134.499 4 -9 7 -10 34704.5 852.361 2 -9 -7 -10 33748.7 781.653 4 -9 7 -11 5118.43 281.053 2 -9 7 -12 6183.43 301.431 2 -9 7 -13 439.376 94.4846 2 -9 7 -14 723.413 100.962 2 -9 7 -15 3851.18 193.652 2 9 7 15 3961.59 208.418 6 -9 7 -16 721.235 77.9685 2 9 7 16 443.072 67.8920 6 -9 8 24 1383.26 112.419 6 -9 8 24 1679.96 121.431 3 -9 8 23 3912.07 228.126 3 -9 8 23 4411.78 224.805 6 -9 8 22 4501.62 273.575 3 -9 8 22 4907.94 259.789 6 -9 8 21 964.111 128.148 6 -9 8 21 858.881 144.219 3 -9 8 20 2182.44 191.786 6 -9 8 20 2339.99 238.470 3 -9 8 19 1083.95 134.847 6 -9 8 19 1182.97 182.293 3 -9 8 18 541.917 130.273 6 -9 8 18 570.204 144.350 3 -9 8 17 267.597 94.6837 6 -9 8 17 72.9518 113.389 3 -9 8 16 7932.82 387.552 6 -9 8 16 8058.21 463.042 3 9 8 -15 5427.68 558.633 1 -9 8 15 6046.49 329.956 6 -9 8 15 6310.57 403.815 3 9 8 -14 10244.6 760.040 1 -9 8 14 9572.97 412.488 6 -9 8 14 10473.9 512.209 3 9 8 -13 4061.38 459.030 1 -9 -8 13 3910.42 484.935 7 -9 8 13 3997.94 253.297 6 -9 8 13 4098.15 310.512 3 9 8 -12 1116.03 243.386 1 -9 -8 12 994.886 262.497 7 -9 8 12 1034.81 170.690 3 9 8 -11 3752.08 199.135 2 9 8 -11 4373.39 468.083 1 -9 -8 11 4014.62 486.925 7 -9 8 11 4915.16 322.447 3 -9 8 10 9977.83 454.463 3 -9 -8 10 9342.21 316.013 4 -9 -8 10 9966.93 765.361 7 9 8 -10 9834.45 690.788 1 -9 -8 9 13382.7 879.255 7 -9 8 9 12170.1 504.123 3 9 8 -9 13878.0 815.623 1 -9 -8 8 7680.60 653.609 7 9 8 -8 7237.47 583.649 1 -9 -8 7 1077.43 245.366 7 -9 -8 6 12109.5 806.159 7 -9 -8 5 6750.63 596.075 7 -9 -8 4 3864.82 445.994 7 -9 -8 3 15938.3 912.817 7 -9 -8 2 157.955 134.140 7 -9 -8 1 3287.17 405.976 7 -9 -8 1 3101.19 186.395 4 -9 -8 0 2524.80 169.970 4 -9 -8 0 2404.00 347.795 7 -9 -8 -1 14393.6 448.465 4 -9 -8 -1 13631.3 837.441 7 -9 -8 -2 1434.54 131.824 4 -9 -8 -2 1371.32 262.952 7 -9 8 -2 1280.94 121.487 2 -9 -8 -3 130.593 107.561 7 -9 -8 -3 147.690 65.2572 4 -9 8 -3 204.570 65.9962 2 -9 8 -4 79.0836 49.8964 2 -9 -8 -4 63.7826 44.7232 4 -9 -8 -5 725.774 102.311 4 -9 8 -5 652.252 101.593 2 -9 8 -6 488.192 92.2413 2 -9 -8 -6 375.181 76.1023 4 -9 -8 -7 2196.62 168.025 4 -9 8 -7 2320.69 188.339 2 -9 -8 -8 10714.2 386.104 4 -9 8 -8 11266.5 426.348 2 -9 8 -9 1429.38 153.689 2 -9 -8 -9 1420.36 130.951 4 -9 -8 -10 188.389 59.3522 4 -9 8 -10 111.539 74.0764 2 -9 8 -11 1792.48 166.133 2 -9 8 -12 398.801 88.0414 2 -9 8 -13 668.346 91.5072 2 -9 8 -14 417.292 74.0370 2 9 8 14 297.720 68.6822 6 -9 8 -15 5232.31 214.106 2 9 8 15 4580.67 201.723 6 -9 8 -16 473.841 58.5450 2 -9 9 23 1152.19 100.860 6 -9 9 23 1219.66 120.125 3 -9 9 22 492.178 78.8083 6 -9 9 22 517.145 101.718 3 -9 9 21 444.333 83.0174 6 -9 9 21 467.082 108.026 3 -9 9 20 481.846 101.543 6 -9 9 20 450.319 126.273 3 -9 9 19 110.932 57.5339 6 -9 9 19 202.402 106.135 3 -9 9 18 80.5856 73.0241 6 -9 9 18 0.24280 110.905 3 -9 9 17 2141.30 192.045 6 -9 9 17 2318.70 252.979 3 -9 9 16 654.351 115.170 6 -9 9 16 763.002 157.802 3 -9 9 15 126.469 102.805 3 -9 9 14 18047.9 711.451 3 9 9 -13 10545.1 776.347 1 -9 -9 13 9016.51 782.259 7 -9 9 13 10663.2 523.040 3 9 9 -13 9768.69 351.065 2 9 9 -12 117.525 55.4915 2 -9 -9 12 48.8322 144.637 7 9 9 -12 43.1869 104.670 1 -9 9 12 207.859 123.120 3 9 9 -11 1512.78 132.985 2 -9 -9 11 1873.45 139.331 4 9 9 -11 1655.23 296.726 1 -9 -9 11 1695.64 339.312 7 -9 9 11 1785.90 203.881 3 -9 -9 10 739.233 93.4281 4 9 9 -10 963.986 248.418 1 -9 -9 10 760.564 253.286 7 -9 9 10 657.666 124.277 3 -9 -9 9 8441.13 311.470 4 -9 -9 9 8630.76 749.490 7 9 9 -9 8979.62 672.830 1 -9 9 9 8992.02 426.239 3 -9 -9 8 495.469 72.6793 4 -9 -9 8 633.720 194.708 7 9 9 -8 313.587 114.878 1 -9 9 8 492.916 109.756 3 -9 -9 7 350.604 64.1030 4 -9 -9 7 411.866 154.742 7 9 9 -7 411.828 168.482 1 -9 -9 6 5264.61 243.666 4 -9 -9 6 5490.78 571.599 7 -9 -9 5 10593.5 359.837 4 -9 -9 5 10491.6 786.811 7 -9 -9 4 672.653 89.5826 4 -9 -9 4 823.845 225.938 7 -9 -9 3 2814.96 178.905 4 -9 -9 3 2762.51 395.404 7 -9 -9 2 1107.27 253.601 7 -9 -9 2 1054.16 112.722 4 -9 -9 1 163.025 54.3985 4 -9 -9 1 167.448 126.098 7 -9 -9 0 1511.86 292.896 7 -9 -9 0 1777.25 149.111 4 -9 9 0 1523.84 129.489 2 -9 -9 -1 42705.5 916.639 4 -9 9 -1 40146.5 890.690 2 -9 -9 -1 40217.8 1567.14 7 -9 -9 -2 76.5246 104.233 7 -9 -9 -2 85.7058 45.2452 4 -9 9 -2 91.3263 51.6385 2 -9 9 -3 10806.9 392.660 2 -9 -9 -3 11637.3 402.689 4 -9 9 -4 2398.07 182.393 2 -9 -9 -4 2687.99 186.833 4 -9 9 -5 16737.7 523.363 2 -9 -9 -5 16987.7 510.121 4 -9 -9 -6 934.318 111.239 4 -9 9 -6 917.095 123.389 2 -9 -9 -7 1518.87 138.752 4 -9 9 -7 1412.26 148.616 2 -9 -9 -8 11372.8 387.282 4 -9 9 -8 11416.0 429.105 2 -9 -9 -9 1322.71 122.390 4 -9 9 -9 1289.84 144.853 2 -9 9 -10 7561.45 332.733 2 -9 9 -11 756.407 116.399 2 -9 9 -12 43.6658 52.4430 2 -9 9 -13 1250.03 118.957 2 9 9 13 1191.73 108.686 6 9 9 14 370.076 60.7445 6 -9 9 -14 659.398 82.3630 2 -9 9 -15 1612.27 106.659 2 -9 10 23 1315.60 112.770 3 -9 10 22 456.832 82.1071 3 -9 10 21 646.281 119.968 3 -9 10 20 1191.79 161.232 3 -9 10 19 1767.05 199.678 3 -9 10 18 2584.02 249.267 3 -9 10 17 1588.73 212.957 3 -9 10 16 1236.03 193.640 3 -9 10 15 2400.31 258.773 3 -9 10 14 3659.14 309.265 3 9 10 -14 3476.25 205.893 2 9 10 -13 303.031 79.5438 2 -9 10 13 434.452 131.700 3 9 10 -12 2875.87 189.174 2 -9 -10 12 2426.57 429.494 7 -9 10 12 3157.66 273.896 3 9 10 -11 4988.97 253.762 2 -9 -10 11 5195.99 246.974 4 9 10 -11 5514.70 559.091 1 -9 -10 11 5539.08 625.184 7 -9 10 11 5428.19 354.849 3 -9 -10 10 59.8303 38.4374 4 9 10 -10-51.3295 126.382 1 9 10 -10 69.5825 45.4954 2 -9 -10 10 55.4356 131.491 7 -9 10 10 120.767 87.8835 3 -9 -10 9-0.11313 39.0303 4 -9 -10 9 94.6234 152.139 7 9 10 -9 1.73404 113.175 1 -9 10 9 33.6530 83.8718 3 9 10 -8-3.94448 136.317 1 -9 -10 8 54.1873 47.5711 4 -9 -10 8 158.780 148.625 7 -9 10 8-19.0809 71.9502 3 -9 -10 7 5539.66 258.939 4 -9 -10 7 6233.64 649.048 7 9 10 -7 5757.66 549.176 1 -9 -10 6 487.652 80.6184 4 9 10 -6 294.303 135.314 1 -9 -10 6 429.534 174.575 7 -9 -10 5 9722.92 792.297 7 -9 -10 5 9566.10 350.757 4 9 10 -5 8387.62 662.701 1 -9 -10 4 15980.6 481.243 4 -9 -10 4 15065.5 988.061 7 -9 -10 3 10622.2 378.251 4 -9 -10 3 10045.0 793.153 7 -9 -10 2 793.316 252.690 7 -9 -10 2 824.558 108.642 4 -9 -10 1 4308.31 232.693 4 -9 -10 1 3780.44 470.978 7 -9 -10 0 521.887 184.754 7 -9 -10 0 429.041 84.4953 4 -9 10 0 232.522 61.3386 2 -9 -10 -1 3241.46 203.614 4 -9 -10 -1 2752.77 393.850 7 -9 10 -1 2991.81 195.003 2 -9 10 -2 8009.31 328.993 2 -9 -10 -2 8350.18 337.785 4 -9 -10 -3 15400.5 476.675 4 -9 10 -3 14097.1 467.288 2 -9 -10 -4 4764.51 248.259 4 -9 10 -4 4448.54 249.158 2 -9 -10 -5 3931.47 222.443 4 -9 10 -5 3663.02 228.578 2 -9 -10 -6 303.261 74.6137 4 -9 10 -6 361.848 88.0122 2 -9 10 -7 13.6287 73.8613 2 -9 -10 -7 35.7278 47.4403 4 -9 -10 -8 1021.86 107.740 4 -9 10 -8 1017.46 129.697 2 -9 -10 -9 119.152 50.3956 4 -9 10 -9 165.464 69.8349 2 -9 10 -10 1503.41 141.766 2 -9 10 -11 1239.46 128.511 2 -9 10 -12 118.058 50.2015 2 -9 10 -13 4153.41 195.069 2 -9 10 -14 2010.22 121.046 2 -9 11 22 250.852 59.6801 3 -9 11 21 761.930 107.399 3 -9 11 20 56.1964 72.4114 3 -9 11 19 1633.42 177.790 3 -9 11 18 2000.14 211.257 3 -9 11 17 523.296 137.502 3 -9 11 16 8677.08 456.680 3 -9 11 15 25468.6 840.300 3 9 11 -15 26191.0 643.283 2 9 11 -14 4.46460 47.5093 2 -9 11 14 64.5844 104.187 3 9 11 -13 5684.74 273.494 2 -9 11 13 5918.16 379.890 3 -9 11 12 2594.85 254.391 3 9 11 -12 2627.05 184.722 2 9 11 -11 1366.00 133.063 2 -9 11 11 1678.77 202.637 3 9 11 -10 9864.34 374.929 2 -9 -11 10 9464.12 355.619 4 -9 11 10 9619.64 467.376 3 -9 -11 9 10009.1 363.485 4 -9 11 9 8882.36 438.856 3 9 11 -9 8858.55 711.946 1 -9 -11 9 9587.49 856.124 7 -9 -11 8 544.104 93.2651 4 -9 -11 8 779.064 275.746 7 9 11 -8 582.001 176.642 1 -9 11 8 362.823 86.7748 3 -9 -11 7 6805.30 294.479 4 -9 -11 7 6174.74 665.703 7 9 11 -7 6229.31 587.146 1 -9 -11 6 2738.72 188.399 4 -9 -11 6 3114.70 479.697 7 9 11 -6 2318.94 346.032 1 -9 -11 5 297.038 78.0402 4 -9 -11 5 250.699 146.433 7 9 11 -5 243.065 130.384 1 -9 -11 4 20768.7 575.135 4 9 11 -4 20632.0 1059.17 1 -9 -11 4 19806.2 1187.73 7 9 11 -3 805.387 223.415 1 -9 -11 3 562.550 217.862 7 -9 -11 3 727.391 101.095 4 -9 -11 2 1481.45 140.352 4 -9 -11 2 1381.39 310.788 7 -9 -11 1 3100.67 201.835 4 -9 -11 1 2460.78 400.011 7 -9 -11 0 1611.73 320.303 7 -9 -11 0 2104.84 163.841 4 -9 11 0 2038.25 156.949 2 -9 -11 -1 1707.03 147.981 4 -9 -11 -1 1524.33 329.749 7 -9 11 -1 1876.78 154.200 2 -9 -11 -2 461.416 92.4406 4 -9 11 -2 392.612 84.7417 2 -9 -11 -3 15033.7 468.082 4 -9 11 -3 14382.5 471.064 2 -9 -11 -4 1170.85 121.850 4 -9 11 -4 968.431 120.597 2 -9 -11 -5 13137.0 426.602 4 -9 11 -5 13352.3 454.143 2 -9 11 -6 270.720 75.1083 2 -9 -11 -6 344.738 72.7390 4 -9 11 -7 50.8769 55.6794 2 -9 -11 -7 129.567 58.3827 4 -9 -11 -8 2396.80 151.079 4 -9 11 -8 2355.96 178.684 2 -9 11 -9 156.356 55.3821 2 -9 11 -10 2311.00 163.997 2 -9 11 -11 4491.90 216.920 2 -9 11 -12 1133.51 103.500 2 -9 11 -13 156.724 44.0141 2 -9 12 21 1393.40 118.581 3 -9 12 20 77.4905 73.6952 3 -9 12 19 1353.81 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781.681 83.0774 4 -11 6 -15 459.749 70.0675 2 11 6 15 276.405 56.5606 6 -11 7 25 225.263 61.7594 6 -11 7 24 668.533 99.7535 6 -11 7 24 808.498 108.847 3 -11 7 23 1988.10 165.132 6 -11 7 23 1654.65 166.811 3 -11 7 22 4597.00 270.853 6 -11 7 22 4493.67 296.740 3 -11 7 21 2685.01 222.474 6 -11 7 21 2612.60 244.200 3 -11 7 20 18640.3 626.913 6 -11 7 20 18554.5 696.992 3 -11 7 19 932.954 145.058 6 -11 7 19 957.614 169.312 3 -11 7 18 13337.3 527.860 6 -11 7 18 13355.3 610.801 3 -11 7 17 170.449 107.501 6 -11 7 17 375.862 156.601 3 -11 7 16 87.4407 75.4566 6 -11 7 16 129.911 113.865 3 11 7 -15 1394.79 273.077 1 -11 7 15 1177.41 157.341 6 -11 7 15 1744.56 225.782 3 11 7 -14 14723.5 900.181 1 -11 7 14 13488.3 512.664 6 -11 7 14 14838.8 622.771 3 11 7 -13 3459.64 431.964 1 -11 7 13 3311.68 236.915 6 -11 -7 13 2968.27 412.215 7 -11 7 13 3346.13 279.366 3 11 7 -12 8895.12 674.087 1 -11 7 12 7843.50 360.632 6 -11 -7 12 8457.24 697.251 7 -11 7 12 9290.45 453.003 3 11 7 -11 1375.02 273.290 1 -11 -7 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4 -14 6171.07 519.481 1 -12 4 14 5676.55 319.133 6 -12 4 14 5521.38 350.393 3 -12 4 14 5345.35 400.751 5 12 4 -13 317.185 126.599 1 -12 -4 13 350.502 142.643 7 -12 4 13 452.230 95.3422 6 -12 4 13 449.600 123.158 3 12 4 -12 530.607 168.333 1 -12 -4 12 127.037 132.256 7 -12 -4 11 29175.5 1177.71 7 12 4 -11 30395.6 1170.94 1 -12 -4 10 1107.10 224.325 7 -12 -4 9 631.565 189.755 7 -12 -4 8 826.786 203.716 7 -12 -4 7 2410.89 333.164 7 -12 -4 6 7969.49 599.214 7 -12 -4 5 168.423 124.371 7 -12 -4 4 1174.41 235.303 7 -12 -4 3 10092.7 685.096 7 -12 -4 2 1650.88 285.664 7 -12 -4 1 46108.0 1598.87 7 -12 -4 0 1896.33 306.769 7 -12 -4 -1 13217.6 446.599 4 -12 -4 -1 13231.9 823.282 7 -12 4 -2 13091.4 429.219 2 -12 -4 -2 13759.6 843.189 7 -12 -4 -2 13633.6 457.915 4 -12 4 -3 165.843 55.3381 2 -12 -4 -3 236.592 147.841 7 -12 -4 -3 321.558 83.5262 4 -12 4 -4 1564.02 149.471 2 -12 -4 -4 1272.05 273.450 7 -12 -4 -4 1730.94 157.803 4 -12 4 -5 117.420 58.6424 2 -12 -4 -5 82.1967 67.6455 4 -12 4 -6 1871.15 171.139 2 -12 -4 -6 1553.67 158.197 4 -12 4 -7 18646.1 585.562 2 -12 -4 -7 19331.8 593.340 4 -12 4 -8 65.3806 60.1502 2 -12 -4 -8-20.1457 59.2120 4 -12 4 -9 1045.76 132.985 2 -12 -4 -9 1232.83 137.058 4 -12 4 -10 4.84011 60.9471 2 -12 -4 -10-17.9929 52.0480 4 -12 4 -11 1042.14 126.787 2 -12 -4 -11 1192.22 126.228 4 -12 4 -12 2007.73 161.767 2 -12 -4 -12 1908.08 135.183 4 -12 4 -13 187.305 54.5852 2 -12 4 -13 214.251 57.6160 4 -12 4 -14 554.529 78.2792 2 -12 4 -14 390.282 57.6219 4 -12 4 -15 41.5813 30.6824 2 -12 5 26 277.870 63.6434 6 -12 5 25 8824.90 345.212 6 -12 5 24 159.126 78.7526 6 -12 5 24 132.207 76.6667 3 -12 5 23 679.303 125.726 6 -12 5 23 474.574 119.994 3 -12 5 22 3155.76 267.835 3 -12 5 22 3141.43 248.343 6 -12 5 21 3235.32 286.494 3 -12 5 21 3283.12 263.160 6 -12 5 20 250.613 113.565 6 -12 5 20 102.517 106.562 3 -12 5 19 2368.44 234.013 6 -12 5 19 2408.84 258.268 3 -12 5 18 840.740 153.045 6 -12 5 18 1002.75 193.729 3 12 5 -17 9125.10 705.450 1 -12 5 17 9961.50 460.792 6 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182.100 7 -12 5 -2-11.4392 44.2855 2 -12 -5 -2 52.4124 49.0762 4 -12 -5 -3 119.077 67.8627 4 -12 -5 -3 23.2972 96.9250 7 -12 5 -3 113.995 66.7546 2 -12 5 -4 16457.3 520.743 2 -12 -5 -4 17213.3 538.955 4 -12 -5 -4 16043.1 933.835 7 -12 -5 -5 210.275 65.3127 4 -12 5 -5 127.137 66.8855 2 -12 5 -6 2168.56 184.321 2 -12 -5 -6 2393.52 194.608 4 -12 5 -7 10054.1 406.279 2 -12 -5 -7 9804.20 394.578 4 -12 5 -8 2222.14 188.409 2 -12 -5 -8 2376.38 190.664 4 -12 5 -9 16043.5 525.485 2 -12 -5 -9 15423.3 494.331 4 -12 5 -10 4293.13 253.621 2 -12 -5 -10 4387.89 233.169 4 -12 5 -11 773.350 110.246 2 -12 -5 -11 707.350 89.7576 4 -12 5 -12 2725.38 185.700 2 -12 5 -13 201.048 58.2675 2 -12 5 -13 201.158 56.8599 4 -12 5 -14 2215.41 137.176 2 -12 5 -14 1807.86 111.832 4 -12 5 -15 2522.63 126.131 2 12 5 15 1970.86 125.925 6 -12 6 26 209.873 49.1092 6 -12 6 25 504.322 81.2340 6 -12 6 25 471.646 78.5654 3 -12 6 24 2205.43 175.891 6 -12 6 24 2277.11 183.928 3 -12 6 23 1670.10 165.812 6 -12 6 23 1810.21 187.104 3 -12 6 22 2439.89 216.555 6 -12 6 22 2522.71 230.902 3 -12 6 21 175.630 91.0814 6 -12 6 21-69.7580 104.744 3 -12 6 20 9650.79 449.059 6 -12 6 20 9593.29 495.941 3 -12 6 19 191.877 98.6723 6 -12 6 19 168.962 115.897 3 -12 6 18 263.239 120.927 6 -12 6 18-43.3062 125.751 3 -12 6 17 9749.68 521.496 3 -12 6 17 9505.41 445.654 6 12 6 -16 2810.63 394.371 1 -12 6 16 3251.03 256.386 6 -12 6 16 3542.01 306.686 3 12 6 -15 12193.3 807.314 1 -12 6 15 10899.0 468.697 6 -12 6 15 11636.5 558.033 3 12 6 -14 5811.89 556.928 1 -12 6 14 6613.58 404.846 3 -12 6 14 5453.67 311.423 6 -12 6 14 5594.55 449.216 5 -12 -6 13 252.717 136.249 7 -12 6 13 11.7849 64.3915 6 12 6 -13-19.9014 115.166 1 -12 6 13 165.307 97.9746 3 -12 -6 12 2684.33 385.161 7 12 6 -12 2403.81 336.770 1 -12 6 12 2093.15 185.753 6 -12 6 12 2456.96 233.772 3 -12 6 11 267.410 81.5081 6 12 6 -11 97.4847 94.8524 1 -12 -6 11 199.118 130.560 7 -12 6 11 311.701 105.192 3 -12 -6 10 3736.62 445.695 7 -12 6 10 3831.08 275.287 3 -12 -6 9 8404.27 671.340 7 -12 -6 8 2139.73 332.203 7 -12 -6 7 1081.40 256.401 7 -12 -6 6 2949.96 392.528 7 -12 -6 5 162.959 96.4947 7 -12 -6 4 1762.70 317.835 7 -12 -6 3 5068.51 518.094 7 -12 -6 2 20.2823 44.5619 4 -12 -6 2-81.9481 103.091 7 -12 -6 1 10282.3 374.546 4 -12 -6 1 9556.92 722.153 7 -12 -6 0 15993.1 496.188 4 -12 -6 0 16936.3 961.335 7 -12 -6 -1 2623.05 375.725 7 -12 6 -1 2274.74 166.740 2 -12 -6 -1 2823.20 194.549 4 -12 -6 -2 421.740 91.7809 4 -12 6 -2 424.290 83.8832 2 -12 -6 -2 610.131 211.541 7 -12 6 -3 2422.83 180.950 2 -12 -6 -3 2482.49 186.294 4 -12 6 -4 9238.72 373.691 2 -12 -6 -4 9506.67 383.792 4 -12 -6 -5 268.627 78.9970 4 -12 6 -5 288.005 76.5112 2 -12 6 -6 13129.4 467.471 2 -12 -6 -6 13024.1 459.474 4 -12 6 -7 6966.99 330.841 2 -12 -6 -7 7203.22 328.557 4 -12 6 -8 2430.91 192.589 2 -12 -6 -8 2408.44 186.140 4 -12 6 -9 3624.45 232.646 2 -12 -6 -9 3863.67 218.935 4 -12 6 -10 1017.54 125.927 2 -12 -6 -10 792.694 99.8213 4 -12 6 -11 9.32751 67.9833 2 -12 -6 -11 50.5556 37.2392 4 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122.821 1 -12 -7 12-20.7124 110.196 7 -12 7 12 123.382 68.7154 6 -12 7 12 144.602 82.3969 3 12 7 -11 9629.93 721.260 1 -12 -7 11 8464.02 713.203 7 -12 7 11 8431.89 368.448 6 -12 7 11 9256.91 446.169 3 -12 7 10 2551.54 227.037 3 -12 7 10 2434.04 194.874 6 12 7 -10 2648.61 378.672 1 -12 -7 10 2792.27 415.659 7 -12 -7 9 831.137 89.5728 4 -12 -7 9 890.415 238.272 7 -12 7 9 675.412 128.307 3 -12 -7 8 1583.40 125.797 4 -12 -7 8 1853.68 331.653 7 -12 7 8 1459.80 165.530 3 -12 -7 7 2828.92 168.986 4 -12 -7 7 3317.28 436.196 7 -12 -7 6 369.783 73.1823 4 -12 -7 6 485.355 154.224 7 -12 -7 5 1203.18 120.145 4 -12 -7 5 1278.81 282.422 7 -12 -7 4 5693.88 263.073 4 -12 -7 4 5749.91 570.104 7 -12 -7 3 3859.25 220.563 4 -12 -7 3 3616.91 456.661 7 -12 -7 2 4414.34 238.904 4 -12 -7 2 4454.83 503.677 7 -12 -7 1 5310.70 263.839 4 -12 -7 1 4771.91 526.251 7 -12 -7 0 4141.32 234.409 4 -12 -7 0 3293.93 441.796 7 -12 7 -1 1550.00 142.436 2 -12 -7 -1 1790.66 155.347 4 -12 -7 -1 1326.94 290.243 7 -12 7 -2 2803.89 194.074 2 -12 -7 -2 2893.97 201.621 4 -12 -7 -2 2630.82 390.510 7 -12 7 -3 13848.5 464.192 2 -12 -7 -3 14322.3 478.158 4 -12 -7 -4 210.219 78.7867 4 -12 7 -4 412.989 89.9090 2 -12 7 -5 2054.54 177.426 2 -12 -7 -5 1958.52 169.475 4 -12 -7 -6 70.1642 53.5385 4 -12 7 -6 129.278 73.7973 2 -12 7 -7 3193.62 219.942 2 -12 -7 -7 3294.89 214.307 4 -12 7 -8 14457.8 488.080 2 -12 -7 -8 14518.0 462.335 4 -12 7 -9 1620.90 153.326 2 -12 -7 -9 1547.40 131.579 4 -12 7 -10 83.2590 63.9062 2 -12 -7 -10 34.3450 35.3891 4 -12 7 -11 2676.70 176.437 2 -12 -7 -11 2581.49 141.784 4 -12 7 -12 1135.32 109.657 2 -12 7 -13-41.1141 36.9330 2 -12 7 -14 6955.49 223.869 2 -12 8 24 2365.37 164.614 3 -12 8 24 2509.28 150.477 6 -12 8 23 661.830 90.9649 6 -12 8 23 846.595 124.519 3 -12 8 22 2075.79 170.450 6 -12 8 22 2285.24 210.170 3 -12 8 21 360.059 91.0942 6 -12 8 21 266.407 109.149 3 -12 8 20 117.091 83.4628 6 -12 8 20 124.439 114.030 3 -12 8 19-14.9289 66.3591 6 -12 8 19 37.3436 113.197 3 -12 8 18 6060.49 336.203 6 -12 8 18 6170.58 403.807 3 -12 8 17 461.503 108.954 6 -12 8 17 551.772 153.409 3 -12 8 16 2183.50 205.905 6 -12 8 16 2633.32 311.314 3 -12 8 15 10190.8 437.947 6 -12 8 15 10084.6 525.026 3 -12 8 14 384.415 91.2770 6 -12 8 14 614.815 156.855 3 -12 8 13 915.173 130.420 6 12 8 -13 807.815 218.095 1 -12 -8 13 555.600 223.987 7 -12 8 13 1049.52 166.151 3 -12 -8 12 11174.5 864.304 7 12 8 -12 13374.1 881.648 1 -12 8 12 12945.6 558.474 3 -12 -8 11 481.533 195.667 7 12 8 -11 553.811 219.605 1 -12 8 11 340.621 120.324 3 -12 -8 10 5486.31 240.609 4 -12 -8 10 5590.06 609.965 7 12 8 -10 5679.16 563.730 1 -12 8 10 5306.59 329.961 3 -12 -8 9 6749.15 652.764 7 -12 -8 9 6987.51 278.279 4 -12 8 9 6287.68 353.755 3 12 8 -9 7270.21 632.753 1 -12 -8 8 5722.01 254.112 4 -12 -8 8 5449.87 596.456 7 -12 8 8 5053.94 306.643 3 -12 -8 7 2372.74 166.277 4 -12 -8 7 2106.85 360.116 7 -12 -8 6 23986.5 614.120 4 -12 -8 6 23877.9 1253.24 7 -12 -8 5 4645.34 239.055 4 -12 -8 5 5053.42 551.789 7 -12 -8 4 819.612 100.096 4 -12 -8 4 1067.65 277.712 7 -12 -8 3 2606.71 183.183 4 -12 -8 3 2773.17 401.240 7 -12 -8 2 1457.19 139.439 4 -12 -8 2 1140.95 293.039 7 -12 -8 1 1981.12 163.542 4 -12 -8 1 2066.60 366.229 7 -12 -8 0 144.328 57.5434 4 -12 -8 0 218.002 145.799 7 -12 -8 -1 5575.40 277.711 4 -12 8 -1 4970.19 255.606 2 -12 -8 -2 1811.25 161.386 4 -12 8 -2 1621.18 148.694 2 -12 -8 -2 1491.91 298.518 7 -12 8 -3 3172.44 207.223 2 -12 -8 -3 3263.45 214.732 4 -12 8 -4 2267.25 179.721 2 -12 -8 -4 2046.23 173.047 4 -12 8 -5 1786.85 158.737 2 -12 -8 -5 1828.38 163.755 4 -12 8 -6 12296.1 444.226 2 -12 -8 -6 12579.2 431.133 4 -12 -8 -7 170.268 64.2341 4 -12 8 -7 209.391 73.4340 2 -12 8 -8 7542.87 328.850 2 -12 -8 -8 7681.26 304.053 4 -12 8 -9 748.483 104.952 2 -12 -8 -9 855.716 94.2505 4 -12 8 -10 402.016 78.2697 2 -12 -8 -10 273.864 56.2651 4 -12 8 -11 882.452 101.088 2 -12 8 -12 2416.64 147.044 2 -12 8 -13 9277.15 268.828 2 -12 8 -13 7660.16 242.394 4 -12 9 24 1002.78 100.838 3 -12 9 23 9665.79 303.847 6 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1979.02 169.726 2 -13 -3 -4 2091.99 184.991 4 -13 -3 -4 1602.22 322.329 7 -13 -3 -5 10315.3 412.676 2 -13 3 -5 10808.3 415.553 2 -13 -3 -5 10699.3 430.964 4 -13 -3 -6 34386.4 852.807 2 -13 3 -6 33872.8 851.095 2 -13 -3 -6 33480.2 860.675 4 -13 3 -7 10269.0 416.758 2 -13 -3 -7 10510.6 426.596 4 -13 -3 -7 10479.9 416.659 2 -13 3 -8 44048.3 1015.07 2 -13 -3 -8 42899.1 1006.23 4 -13 3 -9 5852.01 298.415 2 -13 -3 -9 5474.10 288.088 4 -13 3 -10 698.003 115.391 2 -13 -3 -10 688.159 100.486 4 -13 3 -11 141.830 59.2926 4 -13 3 -11 225.430 78.4314 2 -13 3 -12 287.375 70.7289 2 -13 -3 -12 235.584 55.5949 4 -13 3 -12 214.582 63.6256 4 -13 3 -13 80.1238 50.9363 2 -13 3 -13 27.8679 40.1827 4 -13 3 -14 1929.25 122.839 2 -13 4 27-0.15638 42.0051 6 -13 4 26 719.569 93.9245 6 -13 4 25 4015.85 240.311 6 -13 4 24 1237.33 158.752 6 -13 4 24 1343.39 159.696 3 -13 4 23 2752.43 235.409 6 -13 4 23 2839.40 247.044 3 -13 4 22 2261.25 223.790 6 -13 4 22 1847.51 216.094 3 -13 4 21 423.446 125.045 6 -13 4 21 95.0760 96.0103 3 -13 4 20 227.184 97.4364 6 -13 4 20 238.404 106.461 3 -13 4 19 1572.23 197.388 6 -13 4 19 1311.24 215.065 3 -13 4 18 2146.98 228.777 6 -13 4 18 2039.06 248.235 3 13 4 -17 289.997 127.057 1 -13 4 17 140.242 78.2617 6 -13 4 17 50.5525 97.7467 3 -13 4 16 1903.64 207.473 6 13 4 -16 2068.72 325.581 1 -13 4 16 2266.30 251.292 3 13 4 -15-17.6018 85.1852 1 -13 4 15 123.820 87.6742 6 -13 4 15 277.066 127.587 3 -13 -4 15 143.316 135.294 5 -13 4 14 348.139 149.315 5 13 4 -14 336.372 118.861 1 -13 4 14 324.432 93.6989 6 -13 4 14 309.868 101.262 3 -13 -4 14 146.756 117.197 5 -13 -4 13 17616.0 915.084 7 13 4 -13 19007.4 946.743 1 -13 4 13 17774.0 590.400 6 -13 4 13 18554.8 669.010 3 -13 -4 13 19513.6 667.394 5 -13 4 13 17733.2 788.756 5 -13 4 12 665.951 206.374 5 -13 -4 12 470.127 163.824 7 -13 4 12 710.399 119.111 6 13 4 -12 555.179 158.663 1 -13 4 12 632.211 116.946 3 -13 -4 12 724.569 145.643 5 -13 -4 11 162.151 123.720 7 -13 -4 10 996.780 216.618 7 -13 -4 9 5507.17 516.677 7 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12716.5 395.400 4 -13 4 -12 604.143 90.3209 2 -13 -4 -12 599.152 71.1783 4 -13 4 -12 626.149 88.7982 4 -13 4 -13 1869.95 133.578 2 -13 4 -13 1652.06 119.686 4 -13 4 -14 294.031 50.2310 2 -13 5 26 33.8815 46.0924 6 -13 5 25 279.660 78.0203 6 -13 5 25 224.290 74.3907 3 -13 5 24 442.778 99.7183 6 -13 5 24 306.629 83.9240 3 -13 5 23 1647.39 170.430 6 -13 5 23 1632.14 182.108 3 -13 5 22 6148.42 347.195 6 -13 5 22 6064.58 373.945 3 -13 5 21 4358.40 302.412 6 -13 5 21 4231.49 329.029 3 -13 5 20-6.11360 85.8588 6 -13 5 20 194.666 125.157 3 -13 5 19 3392.81 281.371 6 -13 5 19 3354.99 301.404 3 -13 5 18 192.059 100.206 6 -13 5 18 205.609 120.493 3 13 5 -17 798.548 198.758 1 -13 5 17 1022.19 153.566 6 -13 5 17 1217.61 199.205 3 -13 5 16 3222.94 260.434 6 -13 5 16 3226.52 296.570 3 13 5 -16 2899.37 388.439 1 13 5 -15 28109.7 1252.59 1 -13 5 15 28812.4 829.604 6 -13 5 15 28410.1 920.644 3 -13 5 15 30172.4 1026.76 5 13 5 -14 24047.6 1131.79 1 -13 5 14 24140.5 817.227 3 -13 5 14 23951.6 943.400 5 -13 5 14 24196.5 729.944 6 -13 5 13 15899.4 557.758 6 -13 -5 13 14987.0 883.444 7 13 5 -13 16839.9 923.770 1 -13 5 13 15600.5 625.885 3 -13 -5 13 18445.4 655.858 5 -13 5 13 16466.1 776.958 5 -13 5 12 1204.54 228.390 5 13 5 -12 1112.61 259.249 1 -13 -5 12 804.293 220.723 7 -13 5 12 916.356 127.067 6 -13 5 12 847.050 143.677 3 -13 -5 12 1020.26 185.317 5 -13 -5 11 1272.11 257.719 7 -13 5 11 1490.82 150.340 6 -13 5 11 1388.79 175.713 3 -13 -5 11 1696.65 211.647 5 -13 -5 10 4652.09 488.855 7 -13 5 10 4407.42 295.875 3 -13 -5 10 5056.74 322.095 5 -13 -5 9 23447.4 1133.24 7 -13 -5 8 8957.48 682.973 7 -13 -5 7-5.91858 114.609 7 -13 -5 6 1511.37 296.465 7 -13 -5 5-8.10489 130.333 7 -13 -5 4 16156.5 938.009 7 -13 -5 3 3591.84 443.611 7 -13 -5 2 102.356 56.8596 4 -13 -5 2 33.1802 104.681 7 -13 -5 1 5369.83 267.321 4 -13 -5 1 5491.74 544.396 7 -13 5 1 4335.55 362.551 5 -13 -5 0 11960.5 425.297 4 -13 -5 0 11978.0 821.904 7 -13 5 -1 20041.7 564.197 2 -13 -5 -1 20968.6 602.335 4 -13 -5 -1 20579.5 1100.08 7 -13 5 -2 5061.22 261.944 2 -13 -5 -2 5603.79 287.377 4 -13 -5 -2 4915.91 537.169 7 -13 5 -3 10053.3 389.467 2 -13 -5 -3 10300.2 406.019 4 -13 5 -4 932.350 122.840 2 -13 -5 -4 960.753 126.341 4 -13 5 -5 15501.7 515.834 2 -13 -5 -5 15962.2 528.470 4 -13 5 -6 777.198 112.488 2 -13 -5 -6 685.224 108.771 4 -13 5 -7 212.859 86.0026 2 -13 -5 -7 305.781 89.8849 4 -13 5 -8 1096.13 132.844 2 -13 -5 -8 716.018 109.500 4 -13 5 -9 5360.56 279.609 2 -13 -5 -9 5211.07 259.420 4 -13 5 -10 6415.69 295.670 2 -13 -5 -10 5716.89 258.182 4 -13 5 -11 410.808 85.1589 2 -13 -5 -11 406.265 65.0678 4 -13 5 -12 54.3575 48.5251 2 -13 5 -12 19.8024 42.0036 4 -13 5 -13 144.169 54.5809 2 -13 5 -13 37.2297 34.2582 4 -13 5 -14 1213.95 88.4708 2 -13 6 26 294.716 56.7790 6 -13 6 25 2498.60 167.644 6 -13 6 25 2408.80 162.588 3 -13 6 24 1184.06 134.872 6 -13 6 24 1222.67 138.186 3 -13 6 23 6333.58 346.804 3 -13 6 23 6380.94 319.914 6 -13 6 22 64.2431 83.9932 6 -13 6 22 230.185 101.580 3 -13 6 21 686.187 127.191 6 -13 6 21 436.280 122.087 3 -13 6 20 69.3238 83.0732 6 -13 6 20 313.354 156.561 3 -13 6 19 20231.9 777.991 3 -13 6 19 21153.8 695.093 6 -13 6 18 284.093 103.616 6 -13 6 18 322.578 145.865 3 -13 6 17 21112.3 700.055 6 -13 6 17 21506.6 802.967 3 13 6 -16 1493.39 302.180 1 -13 6 16 1436.06 170.618 6 -13 6 16 1562.35 211.664 3 13 6 -15 66.0173 127.546 1 -13 6 15 193.598 159.573 5 -13 6 15 173.734 76.6817 6 -13 6 15 273.980 118.792 3 -13 6 14 756.861 213.119 5 13 6 -14 426.994 189.004 1 -13 6 14 309.559 102.509 6 -13 6 14 324.656 123.964 3 13 6 -13 237.069 105.695 1 -13 6 13 378.600 176.644 5 -13 -6 13 258.612 143.713 7 -13 6 13 249.592 88.8269 6 -13 6 13 184.915 103.001 3 -13 -6 12 257.845 151.605 7 -13 6 12 126.420 68.3537 6 13 6 -12 85.3776 105.214 1 -13 6 12 64.8647 83.5113 3 -13 -6 11 1364.55 283.277 7 -13 6 11 1731.61 199.440 3 13 6 -11 1854.22 318.999 1 -13 6 11 1590.15 164.635 6 -13 -6 10 1913.23 346.527 7 -13 6 10 1699.57 162.787 6 -13 6 10 1785.32 199.588 3 -13 6 9 13299.1 467.406 6 -13 -6 9 13943.2 895.647 7 -13 6 9 13018.1 510.521 3 -13 -6 8 1280.55 283.017 7 -13 -6 7 5742.48 570.953 7 -13 -6 6 7802.74 304.519 4 -13 -6 6 7600.69 659.830 7 -13 -6 5 34107.6 780.658 4 -13 -6 5 33618.5 1438.75 7 -13 -6 4 2564.57 178.115 4 -13 -6 4 2265.70 359.392 7 -13 -6 3 5879.74 276.774 4 -13 -6 3 5633.44 562.605 7 -13 -6 2 2549.60 185.056 4 -13 -6 2 2652.14 392.003 7 -13 -6 1 969.873 116.038 4 -13 -6 1 1171.46 262.390 7 -13 -6 0 149.622 57.2037 4 -13 -6 0 197.679 141.179 7 -13 6 -1 27905.7 705.325 2 -13 -6 -1 29405.7 746.642 4 -13 -6 -1 27863.8 1309.68 7 -13 6 -2 588.370 94.5338 2 -13 -6 -2 395.968 171.341 7 -13 6 -3 9593.80 380.027 2 -13 -6 -3 9428.04 384.765 4 -13 -6 -3 8452.48 697.190 7 -13 6 -4 8470.49 363.348 2 -13 -6 -4 9199.35 381.019 4 -13 6 -5 3728.49 238.737 2 -13 -6 -5 4117.40 247.823 4 -13 6 -6 1210.49 137.890 2 -13 -6 -6 1389.54 150.229 4 -13 6 -7 54.2856 54.7398 2 -13 -6 -7-12.1262 54.0272 4 -13 6 -8 1747.01 159.717 2 -13 -6 -8 1345.12 136.594 4 -13 6 -9 2737.96 193.727 2 -13 -6 -9 2881.85 182.839 4 -13 6 -10-43.2207 59.8681 2 -13 -6 -10 115.932 52.8650 4 -13 6 -11 6712.44 277.302 2 -13 -6 -11 6499.57 233.870 4 -13 6 -12 98.0279 52.0065 2 -13 6 -12 193.192 58.0003 4 -13 6 -13 73.4910 41.3214 2 -13 6 -13 82.8756 33.5896 4 -13 6 -14 2501.87 116.474 2 -13 7 25 261.376 60.8705 6 -13 7 25 353.637 67.1921 3 -13 7 24 377.062 82.4306 6 -13 7 24 80.2100 60.1864 3 -13 7 23 2089.24 171.324 6 -13 7 23 1743.39 179.908 3 -13 7 22 2984.67 218.717 6 -13 7 22 3123.13 253.998 3 -13 7 21 356.925 103.223 6 -13 7 21 405.370 124.844 3 -13 7 20 7793.72 385.554 6 -13 7 20 7975.48 448.078 3 -13 7 19-13.9900 76.5237 6 -13 7 19-37.0829 133.684 3 -13 7 18 108.571 76.9863 6 -13 7 18 115.347 134.059 3 -13 7 17 6349.80 422.907 3 -13 7 17 6272.47 351.072 6 -13 7 16 7793.25 394.652 6 -13 7 16 8253.65 476.245 3 -13 7 15 13434.8 524.540 6 -13 7 15 13341.4 604.547 3 -13 7 15 13511.4 705.346 5 -13 7 14 2259.86 310.917 5 13 7 -14 1977.30 336.543 1 -13 7 14 2007.36 201.347 6 -13 7 14 2269.92 249.733 3 -13 -7 13 1754.05 328.971 7 -13 7 13 1096.52 138.201 6 13 7 -13 1143.94 281.545 1 -13 7 13 1759.75 221.615 3 13 7 -12 220.400 156.882 1 -13 -7 12 277.837 155.299 7 -13 7 12 30.6680 59.0610 6 -13 7 12 135.474 109.124 3 -13 -7 11 5445.32 576.732 7 13 7 -11 6275.98 593.468 1 -13 7 11 5694.39 348.068 3 -13 7 11 5463.65 299.934 6 -13 -7 10 11303.8 838.157 7 -13 7 10 10730.6 479.654 3 -13 7 10 11073.3 430.509 6 -13 -7 9 9316.55 323.707 4 -13 -7 9 9091.97 753.276 7 -13 7 9 8838.29 419.782 3 -13 -7 8 743.638 95.2868 4 -13 -7 8 617.543 209.115 7 -13 7 8 876.913 128.521 3 -13 -7 7 7309.45 296.820 4 -13 -7 7 7459.85 676.549 7 -13 -7 6 2491.00 169.007 4 -13 -7 6 2813.87 419.344 7 -13 -7 5 3083.69 193.532 4 -13 -7 5 3071.75 434.968 7 -13 -7 4 7214.41 307.547 4 -13 -7 4 6931.86 652.973 7 -13 -7 3 1877.70 157.723 4 -13 -7 3 1961.20 360.818 7 -13 -7 2 4693.05 531.134 7 -13 -7 2 4285.41 239.293 4 -13 -7 1 669.398 107.857 4 -13 -7 1 692.045 242.262 7 -13 -7 0 6951.59 316.156 4 -13 -7 0 6103.04 612.017 7 -13 -7 -1 924.143 119.704 4 -13 7 -1 945.973 110.909 2 -13 -7 -1 875.790 276.140 7 -13 7 -2 23276.4 632.732 2 -13 -7 -2 24061.3 657.671 4 -13 7 -3 15476.6 503.369 2 -13 -7 -3 16383.6 525.489 4 -13 7 -4 9459.02 380.759 2 -13 -7 -4 9538.86 388.246 4 -13 7 -5 9237.31 378.056 2 -13 -7 -5 9581.02 381.753 4 -13 7 -6 1101.85 128.602 2 -13 -7 -6 1277.75 137.136 4 -13 7 -7 12124.0 434.152 2 -13 -7 -7 12152.9 418.007 4 -13 7 -8 5992.74 286.622 2 -13 -7 -8 6173.88 271.924 4 -13 7 -9 689.232 100.844 2 -13 -7 -9 587.695 84.0666 4 -13 7 -10 4925.67 240.059 2 -13 -7 -10 4710.53 203.893 4 -13 7 -11 2729.16 163.145 2 -13 7 -12 64.0280 38.6502 2 -13 7 -13 570.593 61.6849 2 -13 8 24 441.437 75.6599 6 -13 8 24 432.743 83.0052 3 -13 8 23 325.779 64.4090 6 -13 8 23 255.538 79.8455 3 -13 8 22 601.645 98.1910 6 -13 8 22 565.854 118.958 3 -13 8 21 119.147 73.2925 6 -13 8 21 42.6413 91.5885 3 -13 8 20 304.926 94.7167 6 -13 8 20 391.147 128.159 3 -13 8 19 9473.86 486.235 3 -13 8 19 9136.75 405.497 6 -13 8 18 2733.99 275.658 3 -13 8 18 2639.57 218.378 6 -13 8 17 30036.5 829.367 6 -13 8 17 29363.2 951.747 3 -13 8 16 9.99621 126.420 5 -13 8 16 192.080 87.3938 6 -13 8 16 21.7466 131.040 3 -13 8 15 155.390 132.207 5 -13 8 15 178.086 79.1197 6 -13 8 15 315.140 135.502 3 -13 8 14 47.9002 67.8208 6 -13 8 14 202.845 130.755 3 13 8 -13 10075.1 784.660 1 -13 -8 13 10706.7 847.517 7 -13 8 13 11369.9 454.182 6 -13 8 13 12591.8 560.458 3 13 8 -12 1164.57 283.814 1 -13 -8 12 847.226 249.338 7 -13 8 12 1099.22 175.827 3 -13 -8 11 148.935 140.675 7 13 8 -11 190.870 116.580 1 -13 8 11 324.688 115.151 3 -13 -8 10 6026.03 257.485 4 -13 -8 10 5708.15 620.808 7 13 8 -10 5737.20 581.999 1 -13 8 10 5742.98 344.528 3 -13 -8 9 5413.66 247.305 4 -13 -8 9 5611.37 620.448 7 -13 8 9 5383.45 325.435 3 -13 -8 8 3504.17 198.209 4 -13 -8 8 3787.61 508.076 7 -13 -8 7 4625.89 236.614 4 -13 -8 7 4382.99 548.259 7 -13 -8 6 6299.75 280.844 4 -13 -8 6 6507.27 653.649 7 -13 -8 5 561.206 92.1058 4 -13 -8 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36885.1 1013.57 5 14 4 -13 38160.0 1427.83 1 -14 4 13 38617.2 1230.78 5 -14 -4 12 546.784 140.493 5 -14 4 12 378.263 171.003 5 -14 -4 12 420.436 175.666 7 14 4 -12 324.369 138.332 1 -14 -4 12 0.96943 107.465 6 -14 4 12 333.104 87.9763 6 -14 4 12 391.157 102.718 3 -14 -4 11 16035.7 920.978 7 -14 4 11 16807.2 559.320 6 -14 4 11 17757.1 631.486 3 -14 -4 11 17842.7 651.046 5 -14 4 11 17918.0 800.918 5 -14 -4 10 1718.41 198.196 5 -14 4 10 1884.49 267.599 5 -14 -4 10 1193.66 247.986 7 -14 4 10 1466.49 161.229 6 -14 4 10 1540.86 178.628 3 -14 -4 9 1409.74 180.813 5 -14 4 9 1257.54 231.953 5 -14 -4 9 785.643 226.767 7 -14 -4 8 4535.07 490.584 7 -14 -4 8 4587.67 318.325 5 -14 4 8 3941.16 370.258 5 -14 -4 7 5483.17 542.721 7 -14 -4 6 342.424 157.893 7 -14 -4 5 509.341 191.968 7 -14 -4 4 576.637 222.296 7 -14 -4 3 18614.2 537.269 4 -14 -4 3 18581.4 1033.94 7 -14 -4 3 17160.7 617.412 5 -14 4 3 16437.7 732.876 5 -14 -4 2 8073.63 341.983 4 -14 -4 2 9103.44 712.552 7 -14 -4 2 8067.36 400.130 5 -14 4 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1157.14 260.880 7 -14 -5 3 1131.68 162.900 5 -14 -5 2 13787.2 459.384 4 -14 -5 2 13757.4 900.181 7 -14 5 1 222.368 123.114 5 -14 -5 1 64.2504 47.0175 4 -14 -5 1 172.853 151.951 7 -14 -5 0 6271.79 305.952 4 -14 -5 0 6130.99 608.626 7 -14 5 -1 6957.10 309.004 2 -14 -5 -1 6996.92 327.613 4 -14 -5 -1 6731.83 647.808 7 -14 5 -2 444.437 86.1356 2 -14 -5 -2 331.110 93.3622 4 -14 -5 -2 298.700 173.519 7 -14 5 -3 9902.36 389.555 2 -14 -5 -3 9753.22 401.442 4 -14 5 -4 74.9236 53.7087 2 -14 -5 -4 63.2879 62.0212 4 -14 5 -5 2007.81 174.963 2 -14 -5 -5 1953.13 180.497 4 -14 5 -6 6.00537 57.0221 2 -14 -5 -6 45.4097 61.0817 4 -14 5 -7 315.831 88.0809 2 -14 -5 -7 187.134 70.8937 4 -14 5 -8 107.064 61.1302 2 -14 -5 -8 54.2933 56.5135 4 -14 5 -9 928.327 114.806 2 -14 -5 -9 1289.49 125.107 4 -14 5 -10 1147.02 118.736 2 -14 -5 -10 1003.78 101.222 4 -14 5 -11 941.929 103.637 2 -14 -5 -11 814.432 78.5515 4 -14 5 -11 938.716 99.8793 4 -14 5 -12 1097.52 99.8040 2 -14 5 -12 938.171 90.5825 4 -14 5 -13 3466.26 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520.066 1 -14 6 12 4575.73 286.057 6 -14 6 12 5133.05 341.350 3 -14 6 12 5001.95 459.588 5 -14 -6 11 5104.67 555.270 7 -14 6 11 4814.75 288.528 6 -14 6 11 5195.32 338.319 3 14 6 -11 5775.84 556.797 1 -14 -6 10 589.767 222.726 7 -14 6 10 793.028 130.800 6 -14 6 10 788.034 144.216 3 -14 6 9 1872.10 189.598 6 -14 -6 9 2213.26 374.136 7 -14 6 9 1625.69 179.397 3 -14 -6 8 1443.12 126.190 4 -14 -6 8 1782.24 358.086 7 -14 6 8 1724.02 200.155 6 -14 6 8 1644.91 179.719 3 -14 -6 7 7106.08 293.516 4 -14 -6 7 7777.18 682.690 7 -14 6 7 6850.53 370.915 6 -14 -6 6 66.3299 50.9673 4 -14 -6 6 250.792 184.926 7 -14 6 6 146.764 136.706 6 -14 -6 5 10688.9 384.920 4 -14 -6 5 11346.6 832.767 7 -14 -6 4 108.256 60.9363 4 -14 -6 4 198.209 169.621 7 -14 -6 3 1777.30 159.755 4 -14 -6 3 1945.60 363.684 7 -14 -6 2 11166.0 406.102 4 -14 -6 2 10077.7 796.512 7 -14 6 2 9156.70 573.083 5 -14 -6 1 24915.7 669.887 4 -14 -6 1 23840.3 1239.83 7 -14 6 1 22879.8 889.566 5 -14 -6 0 1262.85 137.226 4 -14 -6 0 1214.81 287.868 7 -14 6 -1 256.799 66.7497 2 -14 -6 -1 247.938 78.6853 4 -14 -6 -1 310.618 210.965 7 -14 6 -2 497.137 89.9800 2 -14 -6 -2 472.333 96.0685 4 -14 -6 -2 492.080 195.800 7 -14 6 -3 7444.58 333.863 2 -14 -6 -3 7815.48 351.362 4 -14 6 -4 21768.9 629.905 2 -14 -6 -4 23132.5 650.162 4 -14 6 -5 699.614 105.317 2 -14 -6 -5 512.462 98.1447 4 -14 6 -6 10077.6 394.567 2 -14 -6 -6 10622.8 402.387 4 -14 6 -7 747.996 113.997 2 -14 -6 -7 461.219 83.1524 4 -14 6 -8 480.797 86.7504 2 -14 -6 -8 586.683 96.2963 4 -14 6 -9 1179.37 122.517 2 -14 -6 -9 973.849 102.324 4 -14 6 -10 2475.35 162.144 2 -14 -6 -10 2485.20 143.770 4 -14 6 -11 3163.79 170.149 2 -14 -6 -11 2807.97 132.028 4 -14 6 -11 3444.14 181.028 4 -14 6 -12 1243.50 95.5055 2 -14 6 -12 1108.31 90.5984 4 -14 7 25 354.369 68.1449 6 -14 7 25 389.859 75.4522 3 -14 7 24 170.536 68.5355 6 -14 7 24 232.677 73.6151 3 -14 7 23 1211.62 131.391 6 -14 7 23 1103.75 144.144 3 -14 7 22 389.019 100.473 6 -14 7 22 315.514 101.855 3 -14 7 21 1077.23 143.875 6 -14 7 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-24 -1 11 98.5333 142.458 5 -24 -1 10 5185.19 349.840 5 -24 1 10 4641.23 337.133 5 -24 1 9 1625.15 206.746 5 -24 -1 9 1847.17 216.539 5 -24 -1 8 11988.2 483.899 5 -24 1 8 11690.2 483.496 5 -24 1 7 382.216 121.718 5 -24 1 6 1196.99 142.115 5 -24 -1 5 481.702 69.9406 4 -24 -1 4 54.6258 41.6736 4 -24 1 4 20.4716 35.0963 4 -24 -1 3 30.0760 31.6113 4 -24 1 3-42.9105 32.4446 4 -24 -1 2 808.676 76.0474 4 -24 1 2 672.439 71.4806 4 -24 -1 1 2813.66 135.678 4 -24 1 1 2780.76 133.998 4 -24 -1 0 2233.09 111.657 4 -24 2 20 2097.15 197.057 5 -24 2 19-146.841 123.490 5 -24 2 18 6950.57 383.148 5 -24 2 17 516.593 155.621 5 -24 2 16 2862.97 287.040 5 -24 -2 16 3310.94 310.003 5 -24 2 15 261.786 155.880 5 -24 -2 15 340.312 208.769 5 -24 2 14 901.184 200.702 5 -24 -2 14 1142.16 242.607 5 -24 2 13 222.723 151.955 5 -24 -2 13 137.649 182.860 5 -24 2 12 889.206 185.115 5 -24 -2 12 671.188 195.881 5 -24 2 11 421.067 140.158 5 -24 -2 11 363.986 169.354 5 -24 2 10 597.149 161.489 5 -24 -2 10 744.387 187.210 5 -24 2 9-37.8908 103.611 5 -24 2 8 213.483 116.241 5 -24 2 7 89.0039 91.4232 5 -24 2 6 1109.42 134.730 5 -24 -2 5 521.183 69.0080 4 -24 -2 4 103.635 36.5782 4 -24 -2 3 150.615 45.0025 4 -24 2 3 175.228 46.0015 4 -24 -2 2 685.235 72.7336 4 -24 2 2 595.024 66.6072 4 -24 -2 1 118.712 34.0140 4 -24 2 1 76.5986 28.7570 4 -24 -2 0 4252.23 153.441 4 -24 3 21 2595.53 170.141 5 -24 3 20 591.314 124.444 5 -24 3 19 3475.54 244.048 5 -24 3 18 64.0476 112.965 5 -24 3 17-13.4348 117.498 5 -24 3 16-47.7892 122.817 5 -24 3 15 3202.54 303.488 5 -24 3 14 730.256 158.870 5 -24 3 13 14989.6 632.172 5 -24 3 12 196.816 150.335 5 -24 3 11 812.684 166.685 5 -24 3 10 3022.25 272.176 5 -24 3 9 1027.61 171.545 5 -24 3 8 1742.81 197.352 5 -24 3 7 357.455 105.785 5 -24 3 6 296.873 88.6016 5 -24 -3 5 336.027 55.7631 4 -24 -3 4 1515.82 108.130 4 -24 -3 3 1163.68 91.9605 4 -24 -3 2 1369.98 94.5756 4 -24 3 2 1197.32 82.9127 4 -24 -3 1 3638.49 148.011 4 -24 4 20 415.032 96.6250 5 -24 4 19 1184.01 156.991 5 -24 4 18 167.650 107.016 5 -24 4 17 1844.43 211.886 5 -24 4 16 280.770 120.670 5 -24 4 15 45.8449 119.588 5 -24 4 14-44.6031 131.225 5 -24 4 13 43.0288 149.083 5 -24 4 12 2422.13 248.931 5 -24 4 11 3797.77 300.548 5 -24 4 10 179.065 130.517 5 -24 4 9 764.154 151.601 5 -24 4 8 1602.15 188.508 5 -24 4 7 2013.36 182.949 5 -24 -4 6 637.739 69.0628 4 -24 -4 5 3635.74 164.704 4 -24 -4 4 1057.17 83.4743 4 -24 -4 3 1569.54 101.552 4 -24 -4 2 108.826 28.6098 4 -24 -4 1-16.1500 23.6996 4 -24 5 20 1448.98 133.653 5 -24 5 19 590.792 109.771 5 -24 5 18 1563.91 175.865 5 -24 5 17-71.1142 99.4844 5 -24 5 16 1439.70 192.320 5 -24 5 15 4304.85 319.109 5 -24 5 14 850.431 171.627 5 -24 5 13 4641.79 341.516 5 -24 5 12 1657.50 209.842 5 -24 5 11 4843.00 328.969 5 -24 5 10 352.723 124.028 5 -24 5 9 620.840 168.615 5 -24 5 8 1842.91 188.283 5 -24 5 7 873.045 117.167 5 -24 -5 6 62.4301 34.5123 4 -24 -5 5 61.2925 31.5836 4 -24 -5 4 280.329 44.6421 4 -24 -5 3 61.3766 29.2481 4 -24 -5 2 1063.66 73.1986 4 -24 6 19 274.414 79.4946 5 -24 6 18 62.0491 77.7672 5 -24 6 17 617.685 114.179 5 -24 6 16 415.001 119.627 5 -24 6 15 1453.47 196.481 5 -24 6 14 1293.55 184.507 5 -24 6 13 977.960 172.214 5 -24 6 12 1558.09 201.461 5 -24 6 11 963.556 152.246 5 -24 6 10 317.175 114.572 5 -24 6 9 1828.67 180.806 5 -24 6 8 2547.81 198.071 5 -24 6 7 6242.43 280.772 5 -24 -6 6 1201.27 82.5118 4 -24 -6 5 3812.25 149.309 4 -24 -6 4 546.834 54.7664 4 -24 7 18-21.8455 64.9333 5 -24 7 17 121.540 79.7204 5 -24 7 16 840.223 130.003 5 -24 7 15 2725.56 222.950 5 -24 7 14 1155.06 162.320 5 -24 7 13 3242.50 253.462 5 -24 7 12 110.118 100.194 5 -24 7 11 3327.43 247.687 5 -24 7 10 1508.85 168.773 5 -24 7 9 862.148 123.755 5 -24 7 8 1226.51 131.108 5 -24 7 7 53.2124 51.4331 5 -24 8 17 604.054 91.1526 5 -24 8 16 2307.69 179.415 5 -24 8 15 1373.66 147.145 5 -24 8 14 192.586 89.3774 5 -24 8 13 638.484 118.425 5 -24 8 12 1225.38 145.699 5 -24 8 11 3489.90 232.388 5 -24 8 10 403.719 106.504 5 -24 8 9 751.418 108.668 5 -24 9 15 334.677 71.7547 5 -24 9 14 121.244 66.5660 5 -24 9 13 171.350 66.8544 5 -24 9 12-41.9829 64.0626 5 -24 9 11 173.055 66.5010 5 -25 0 18 419.424 145.959 5 -25 0 17-119.269 140.839 5 -25 0 16 811.062 183.642 5 -25 0 15-5.97016 147.956 5 -25 0 14 1674.67 239.848 5 -25 0 13 157.028 165.116 5 -25 0 12 343.091 164.998 5 -25 0 11 40.9146 130.206 5 -25 0 10 2480.73 241.652 5 -25 0 9 7.38823 109.417 5 -25 1 19 414.613 143.604 5 -25 1 18 4988.13 307.136 5 -25 -1 17 2107.34 247.819 5 -25 1 17 2351.58 236.037 5 -25 -1 16 6368.84 378.093 5 -25 1 16 6198.12 366.134 5 -25 1 15-43.5121 144.230 5 -25 -1 15-8.37912 167.012 5 -25 -1 14 11022.2 493.022 5 -25 1 14 10160.1 478.780 5 -25 1 13 1439.39 205.321 5 -25 -1 13 1327.63 221.926 5 -25 1 12 1034.55 173.227 5 -25 -1 12 1174.95 204.574 5 -25 1 11 24.9867 126.487 5 -25 -1 11-181.358 151.948 5 -25 -1 10-132.729 137.292 5 -25 1 10 226.719 133.098 5 -25 1 9 38.5935 105.771 5 -25 1 8-151.140 103.156 5 -25 2 20 359.338 112.194 5 -25 2 19 1586.74 174.558 5 -25 2 18-85.7056 117.881 5 -25 2 17 218.750 133.564 5 -25 2 16 828.722 163.096 5 -25 2 15 901.128 181.630 5 -25 2 14 339.427 155.349 5 -25 2 13 7410.74 399.380 5 -25 2 12 2164.38 235.800 5 -25 2 11 91.8025 121.899 5 -25 2 10 311.543 116.620 5 -25 2 9 254.839 111.037 5 -25 2 8 1831.03 174.265 5 -25 2 7 144.795 81.5774 5 -25 3 20 561.730 108.432 5 -25 3 19 1087.34 155.550 5 -25 3 18-248.895 115.614 5 -25 3 17 2410.52 222.597 5 -25 3 16 371.283 132.122 5 -25 3 15 215.210 126.334 5 -25 3 14 96.7529 111.104 5 -25 3 13 593.791 157.000 5 -25 3 12 614.959 147.777 5 -25 3 11 711.837 145.024 5 -25 3 10 450.209 124.601 5 -25 3 9 5782.78 310.268 5 -25 3 8 1232.89 141.147 5 -25 3 7 2726.21 176.532 5 -25 4 19 1963.12 169.816 5 -25 4 18 664.591 131.821 5 -25 4 17 4173.35 269.639 5 -25 4 16 308.830 127.453 5 -25 4 15 432.099 144.405 5 -25 4 14 84.9263 100.706 5 -25 4 13 2406.51 231.982 5 -25 4 12 170.364 110.922 5 -25 4 11 5245.61 312.412 5 -25 4 10-240.271 112.411 5 -25 4 9 140.700 93.7518 5 -25 4 8 460.341 93.4039 5 -25 5 19 32.0962 70.2797 5 -25 5 18 554.094 113.709 5 -25 5 17 566.877 117.926 5 -25 5 16 157.992 101.755 5 -25 5 15 405.795 118.131 5 -25 5 14 375.206 111.466 5 -25 5 13 211.009 111.104 5 -25 5 12 47.2015 95.0280 5 -25 5 11 1632.61 175.076 5 -25 5 10 90.9502 85.1807 5 -25 5 9 2706.41 195.625 5 -25 5 8 221.102 73.3650 5 -25 6 18 1584.22 135.745 5 -25 6 17 1466.78 146.965 5 -25 6 16 322.582 96.5811 5 -25 6 15 62.2684 77.4522 5 -25 6 14 1763.14 183.077 5 -25 6 13-30.4055 84.5364 5 -25 6 12 3975.51 254.424 5 -25 6 11 137.389 79.2250 5 -25 6 10 689.750 115.779 5 -25 6 9 207.626 70.0388 5 -25 7 16 167.747 78.0943 5 -25 7 15 610.135 104.693 5 -25 7 14 1232.70 140.334 5 -25 7 13 899.033 121.619 5 -25 7 12-54.0193 67.3057 5 -25 7 11 837.035 120.606 5 -25 7 10 1480.77 133.183 5 -25 8 13 204.376 70.6680 5 -26 0 17-104.266 141.550 5 -26 0 16 709.548 165.729 5 -26 0 15-58.4511 134.631 5 -26 0 14 2376.92 234.838 5 -26 0 13 51.5772 131.912 5 -26 0 12 13295.4 484.512 5 -26 0 11 10.6766 123.242 5 -26 1 18 1081.08 160.634 5 -26 1 17 94.0513 116.911 5 -26 1 16 477.906 161.697 5 -26 1 15 263.514 124.081 5 -26 1 14 4899.23 297.302 5 -26 1 13 133.185 125.547 5 -26 1 12 2962.55 233.309 5 -26 1 11 110.652 106.431 5 -26 1 10 1615.45 166.756 5 -26 2 19 1193.30 142.443 5 -26 2 18 924.630 147.269 5 -26 2 17 4129.19 260.911 5 -26 2 16 923.375 153.985 5 -26 2 15 168.998 117.532 5 -26 2 14 363.948 130.590 5 -26 2 13 227.759 112.427 5 -26 2 12 6312.73 326.717 5 -26 2 11 121.695 101.167 5 -26 2 10 5857.01 287.443 5 -26 2 9 611.243 107.281 5 -26 3 19-129.429 92.9121 5 -26 3 18 303.948 97.9694 5 -26 3 17 4975.27 272.889 5 -26 3 16-3.24757 95.4203 5 -26 3 15 10522.1 424.698 5 -26 3 14-100.658 99.1282 5 -26 3 13 801.362 136.273 5 -26 3 12 175.519 102.248 5 -26 3 11 157.825 97.6417 5 -26 3 10 338.619 98.9469 5 -26 3 9 447.570 90.2052 5 -26 4 18 1717.52 148.684 5 -26 4 17-169.009 93.8184 5 -26 4 16 115.095 102.448 5 -26 4 15 15.0802 87.6712 5 -26 4 14 544.671 124.011 5 -26 4 13 71.6498 94.8040 5 -26 4 12 47.9862 96.0171 5 -26 4 11 138.101 89.1737 5 -26 4 10 173.381 79.5358 5 -26 5 17 5034.37 244.962 5 -26 5 16 1872.44 160.403 5 -26 5 15 2696.83 193.667 5 -26 5 14 2700.38 197.339 5 -26 5 13 999.875 129.809 5 -26 5 12 412.151 96.7929 5 -26 5 11 66.4040 72.6782 5 -26 5 10 3511.44 186.666 5 -26 6 15 118.216 75.0408 5 -26 6 14 239.005 81.3973 5 -26 6 13-29.5602 64.2372 5 -26 6 12 1265.55 127.376 5 -27 1 15 222.922 112.883 5 -27 1 14 936.028 145.720 5 -27 2 17 1381.42 144.617 5 -27 2 16 243.454 104.255 5 -27 2 15 840.958 133.998 5 -27 2 14 126.358 102.758 5 -27 2 13 3259.03 207.110 5 -27 2 12 804.086 113.566 5 -27 3 16 2048.51 163.091 5 -27 3 15 926.107 128.272 5 -27 3 14 1658.83 158.519 5 -27 3 13 3.06346 83.3774 5 -27 3 12 265.830 92.9366 5 -27 4 14 199.964 74.4112 5 0 0 0 0.00 0.00 0 TITL hasj160808b in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 22.286912 15.145500 22.428732 90.0000 118.2936 90.0000 ZERR 75.00 0.000522 0.000241 0.000522 0.0000 0.0030 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O Si Ca UNIT 75.00 75.00 75.00 75.00 75.00 75.00 TREF HKLF 4 END ; _shelx_hkl_checksum 33081 _shelx_shelxl_version_number 2014/7 _olex2_date_sample_data_collection 2016-08-08 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 4.405 _oxdiff_exptl_absorpt_empirical_full_min 0.209 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Ca1 Ca 0.46030(2) 0.68029(2) 0.66641(2) 0.01819(7) Uani 1 1 d . . . . . Ca2 Ca 0.91120(2) 0.28664(2) 0.71634(2) 0.02119(8) Uani 1 1 d . . . . . O1 O 0.40113(5) 0.58140(7) 0.56988(5) 0.0231(2) Uani 1 1 d . . . . . O2 O 0.53957(5) 0.56556(7) 0.70601(5) 0.0247(2) Uani 1 1 d . . . . . O3 O 0.39377(5) 0.59496(7) 0.70041(5) 0.0260(2) Uani 1 1 d . . . . . O6 O 0.81821(5) 0.18075(7) 0.67143(6) 0.0302(3) Uani 1 1 d . . . . . O4 O 0.95193(5) 0.18019(7) 0.66732(6) 0.0299(2) Uani 1 1 d . . . . . N1 N 0.52563(6) 0.76178(8) 0.76721(6) 0.0210(2) Uani 1 1 d . . . . . O5 O 0.94177(6) 0.20366(10) 0.81526(6) 0.0437(3) Uani 1 1 d . . . . . N3 N 1.01393(6) 0.36908(8) 0.77052(6) 0.0236(3) Uani 1 1 d . . . . . N2 N 0.42745(7) 0.78888(8) 0.58077(6) 0.0267(3) Uani 1 1 d . . . . . N4 N 0.8273(6) 0.3947(7) 0.6556(4) 0.0236(12) Uani 0.723(8) 1 d . . P A 5 C14 C 0.48062(8) 0.77792(9) 0.79225(7) 0.0208(3) Uani 1 1 d . . . . . C6 C 0.64008(8) 0.75683(9) 0.87373(7) 0.0239(3) Uani 1 1 d . . . . . C1 C 0.59619(8) 0.76698(9) 0.80269(7) 0.0223(3) Uani 1 1 d . . . . . C13 C 0.41482(8) 0.80545(9) 0.74293(8) 0.0248(3) Uani 1 1 d . . . . . H13 H 0.4079 0.8182 0.6996 0.030 Uiso 1 1 calc R . . . . C33 C 0.57154(8) 0.52091(10) 0.67135(8) 0.0257(3) Uani 1 1 d . . . . . H33A H 0.5558 0.5450 0.6263 0.031 Uiso 1 1 calc R . . . . H33B H 0.5618 0.4581 0.6677 0.031 Uiso 1 1 calc R . . . . C8 C 0.55372(9) 0.73738(10) 0.91627(7) 0.0264(3) Uani 1 1 d . . . . . H8 H 0.5507 0.7184 0.9542 0.032 Uiso 1 1 calc R . . . . C7 C 0.61629(8) 0.73622(10) 0.92273(7) 0.0265(3) Uani 1 1 d . . . . . H7 H 0.6504 0.7196 0.9653 0.032 Uiso 1 1 calc R . . . . C15 C 0.48650(9) 0.80796(10) 0.57747(7) 0.0285(3) Uani 1 1 d . . . . . C2 C 0.62835(8) 0.77876(11) 0.76231(8) 0.0290(3) Uani 1 1 d . . . . . H2 H 0.6011 0.7866 0.7160 0.035 Uiso 1 1 calc R . . . . C10 C 0.43372(9) 0.77483(10) 0.87082(9) 0.0296(3) Uani 1 1 d . . . . . H10 H 0.4402 0.7654 0.9144 0.036 Uiso 1 1 calc R . . . . C9 C 0.48909(8) 0.76391(9) 0.85877(7) 0.0231(3) Uani 1 1 d . . . . . C35 C 0.65514(8) 0.54090(11) 0.78780(8) 0.0274(3) Uani 1 1 d . . . . . H35A H 0.6785 0.4886 0.8132 0.033 Uiso 1 1 calc R . . . . H35B H 0.6806 0.5927 0.8120 0.033 Uiso 1 1 calc R . . . . C49 C 1.11579(8) 0.37258(9) 0.74901(8) 0.0261(3) Uani 1 1 d . . . . . C36 C 0.58226(8) 0.54446(10) 0.77721(7) 0.0246(3) Uani 1 1 d . . . . . H36A H 0.5693 0.4880 0.7881 0.029 Uiso 1 1 calc R . . . . H36B H 0.5780 0.5895 0.8057 0.029 Uiso 1 1 calc R . . . . C41 C 1.04285(8) 0.38551(9) 0.83955(8) 0.0242(3) Uani 1 1 d . . . . . C77 C 0.75017(7) 0.19743(10) 0.61669(8) 0.0246(3) Uani 1 1 d . . . . . H77A H 0.7488 0.1908 0.5730 0.030 Uiso 1 1 calc R . . . . H77B H 0.7351 0.2565 0.6199 0.030 Uiso 1 1 calc R . . . . C34 C 0.64705(8) 0.53801(11) 0.71553(8) 0.0279(3) Uani 1 1 d . . . . . H34A H 0.6604 0.5937 0.7039 0.033 Uiso 1 1 calc R . . . . H34B H 0.6742 0.4909 0.7111 0.033 Uiso 1 1 calc R . . . . C48 C 1.16799(8) 0.34493(10) 0.81641(9) 0.0302(4) Uani 1 1 d . . . . . H48 H 1.2084 0.3245 0.8187 0.036 Uiso 1 1 calc R . . . . C54 C 1.04565(7) 0.38437(9) 0.73118(8) 0.0225(3) Uani 1 1 d . . . . . C47 C 1.16624(8) 0.34464(10) 0.87497(9) 0.0312(4) Uani 1 1 d . . . . . H47 H 1.2055 0.3236 0.9118 0.037 Uiso 1 1 calc R . . . . C42 C 0.99716(8) 0.41331(11) 0.86270(8) 0.0301(3) Uani 1 1 d . . . . . H42 H 0.9523 0.4252 0.8308 0.036 Uiso 1 1 calc R . . . . C46 C 1.11202(8) 0.37244(10) 0.89017(8) 0.0275(3) Uani 1 1 d . . . . . C16 C 0.52547(9) 0.73304(11) 0.58015(7) 0.0296(3) Uani 1 1 d . . . . . H16 H 0.5060 0.6776 0.5763 0.036 Uiso 1 1 calc R . . . . C32 C 0.36338(8) 0.60424(10) 0.49893(7) 0.0260(3) Uani 1 1 d . . . . . H32A H 0.3792 0.6598 0.4900 0.031 Uiso 1 1 calc R . . . . H32B H 0.3151 0.6091 0.4848 0.031 Uiso 1 1 calc R . . . . C29 C 0.39047(9) 0.48772(10) 0.57255(8) 0.0297(3) Uani 1 1 d . . . . . H29A H 0.3478 0.4766 0.5730 0.036 Uiso 1 1 calc R . . . . H29B H 0.4273 0.4618 0.6128 0.036 Uiso 1 1 calc R . . . . C12 C 0.36037(8) 0.81430(10) 0.75602(9) 0.0303(3) Uani 1 1 d . . . . . H12 H 0.3178 0.8304 0.7214 0.036 Uiso 1 1 calc R . . . . C68 C 0.8230(4) 0.4298(4) 0.5966(3) 0.0221(12) Uani 0.723(8) 1 d . . P A 5 C5 C 0.71096(8) 0.75984(11) 0.89826(8) 0.0316(4) Uani 1 1 d . . . . . H5 H 0.7392 0.7543 0.9447 0.038 Uiso 1 1 calc R . . . . C37 C 0.32017(8) 0.59830(11) 0.66969(9) 0.0315(4) Uani 1 1 d . . . . . H37A H 0.2999 0.5930 0.6209 0.038 Uiso 1 1 calc R . . . . H37B H 0.3055 0.6535 0.6805 0.038 Uiso 1 1 calc R . . . . C78 C 0.70653(8) 0.12876(11) 0.62616(9) 0.0323(4) Uani 1 1 d . . . . . H78A H 0.6654 0.1172 0.5842 0.039 Uiso 1 1 calc R . . . . H78B H 0.6943 0.1465 0.6606 0.039 Uiso 1 1 calc R . . . . C53 C 1.00214(8) 0.40830(10) 0.66345(8) 0.0273(3) Uani 1 1 d . . . . . H53 H 0.9565 0.4189 0.6506 0.033 Uiso 1 1 calc R . . . . C27 C 0.31567(9) 0.79730(11) 0.56427(8) 0.0327(4) Uani 1 1 d . . . . . H27 H 0.3188 0.7365 0.5710 0.039 Uiso 1 1 calc R . . . . C43 C 1.01571(10) 0.42385(12) 0.93058(9) 0.0376(4) Uani 1 1 d . . . . . H43 H 0.9834 0.4410 0.9433 0.045 Uiso 1 1 calc R . . . . C38 C 0.29992(9) 0.52119(13) 0.69901(9) 0.0382(4) Uani 1 1 d . . . . . H38A H 0.2937 0.4680 0.6727 0.046 Uiso 1 1 calc R . . . . H38B H 0.2583 0.5336 0.7013 0.046 Uiso 1 1 calc R . . . . C20 C 0.51600(10) 0.89144(12) 0.57588(8) 0.0372(4) Uani 1 1 d . . . . . C3 C 0.69838(9) 0.77933(12) 0.78797(9) 0.0359(4) Uani 1 1 d . . . . . H3 H 0.7169 0.7856 0.7588 0.043 Uiso 1 1 calc R . . . . C28 C 0.37205(9) 0.84180(10) 0.56621(7) 0.0299(4) Uani 1 1 d . . . . . C39 C 0.36082(10) 0.51286(13) 0.76963(9) 0.0365(4) Uani 1 1 d . . . . . H39A H 0.3581 0.5552 0.8007 0.044 Uiso 1 1 calc R . . . . H39B H 0.3642 0.4538 0.7876 0.044 Uiso 1 1 calc R . . . . C73 C 1.00825(9) 0.16093(12) 0.84933(9) 0.0355(4) Uani 1 1 d . . . . . H73A H 1.0418 0.1944 0.8429 0.043 Uiso 1 1 calc R . . . . H73B H 1.0060 0.1016 0.8321 0.043 Uiso 1 1 calc R . . . . C55 C 0.8179(3) 0.4402(3) 0.7050(3) 0.0269(10) Uani 0.723(8) 1 d . . P A 5 C11 C 0.36910(9) 0.79931(11) 0.82056(10) 0.0327(4) Uani 1 1 d . . . . . H11 H 0.3330 0.8054 0.8301 0.039 Uiso 1 1 calc R . . . . C50 C 1.13611(9) 0.38374(11) 0.69925(10) 0.0337(4) Uani 1 1 d . . . . . H50 H 1.1820 0.3767 0.7116 0.040 Uiso 1 1 calc R . . . . C79 C 0.75371(9) 0.04862(11) 0.64876(10) 0.0333(4) Uani 1 1 d . . . . . H79A H 0.7408 0.0069 0.6734 0.040 Uiso 0.771(14) 1 calc R . P B 1 H79B H 0.7538 0.0190 0.6104 0.040 Uiso 0.771(14) 1 calc R . P B 1 H79C H 0.7556 0.0230 0.6892 0.040 Uiso 0.229(14) 1 calc R . P B 2 H79D H 0.7371 0.0041 0.6134 0.040 Uiso 0.229(14) 1 calc R . P B 2 C67 C 0.8265(4) 0.3661(4) 0.5527(3) 0.0253(11) Uani 0.723(8) 1 d . . P A 5 H67 H 0.8270 0.3068 0.5639 0.030 Uiso 0.723(8) 1 calc R . P A 5 C30 C 0.38865(11) 0.44928(11) 0.50880(9) 0.0383(4) Uani 1 1 d . . . . . H30A H 0.3519 0.4069 0.4875 0.046 Uiso 1 1 calc R . . . . H30B H 0.4314 0.4203 0.5194 0.046 Uiso 1 1 calc R . . . . C40 C 0.41975(9) 0.53280(12) 0.75682(8) 0.0332(4) Uani 1 1 d . . . . . H40A H 0.4571 0.5588 0.7967 0.040 Uiso 1 1 calc R . . . . H40B H 0.4359 0.4793 0.7452 0.040 Uiso 1 1 calc R . . . . C52 C 1.02339(9) 0.41701(11) 0.61472(9) 0.0337(4) Uani 1 1 d . . . . . H52 H 0.9921 0.4310 0.5703 0.040 Uiso 1 1 calc R . . . . C44 C 1.08245(10) 0.40882(13) 0.97955(9) 0.0410(4) Uani 1 1 d . . . . . H44 H 1.0955 0.4150 1.0253 0.049 Uiso 1 1 calc R . . . . C69 C 1.02238(8) 0.16085(11) 0.68603(9) 0.0340(4) Uani 1 1 d . . . . . H69A H 1.0351 0.1029 0.7067 0.041 Uiso 1 1 calc R . . . . H69B H 1.0525 0.2044 0.7179 0.041 Uiso 1 1 calc R . . . . C4 C 0.74104(9) 0.77067(12) 0.85692(10) 0.0375(4) Uani 1 1 d . . . . . H4 H 0.7882 0.7721 0.8749 0.045 Uiso 1 1 calc R . . . . C45 C 1.12910(9) 0.38428(11) 0.95827(9) 0.0365(4) Uani 1 1 d . . . . . H45 H 1.1741 0.3752 0.9909 0.044 Uiso 1 1 calc R . . . . C51 C 1.09156(10) 0.40468(12) 0.63274(10) 0.0376(4) Uani 1 1 d . . . . . H51 H 1.1069 0.4104 0.6009 0.045 Uiso 1 1 calc R . . . . C72 C 0.91337(9) 0.13936(12) 0.60180(9) 0.0379(4) Uani 1 1 d . . . . . H72A H 0.8670 0.1614 0.5791 0.046 Uiso 1 1 calc R . . . . H72B H 0.9125 0.0757 0.6059 0.046 Uiso 1 1 calc R . . . . C74 C 1.02603(10) 0.15893(13) 0.92318(9) 0.0419(4) Uani 1 1 d . . . . . H74A H 1.0512 0.2113 0.9466 0.050 Uiso 1 1 calc R . . . . H74B H 1.0527 0.1070 0.9456 0.050 Uiso 1 1 calc R . . . . C31 C 0.37697(11) 0.52924(12) 0.46245(9) 0.0398(4) Uani 1 1 d . . . . . H31A H 0.4170 0.5411 0.4572 0.048 Uiso 1 1 calc R . . . . H31B H 0.3382 0.5196 0.4181 0.048 Uiso 1 1 calc R . . . . C70 C 1.02688(11) 0.16397(13) 0.62028(11) 0.0445(5) Uani 1 1 d . . . . . H70A H 1.0501 0.1122 0.6158 0.053 Uiso 1 1 calc R . . . . H70B H 1.0509 0.2164 0.6184 0.053 Uiso 1 1 calc R . . . . C23 C 0.36488(11) 0.93532(11) 0.55536(8) 0.0408(5) Uani 1 1 d . . . . . C17 C 0.59133(10) 0.73720(14) 0.58822(8) 0.0379(4) Uani 1 1 d . . . . . H17 H 0.6155 0.6856 0.5922 0.046 Uiso 1 1 calc R . . . . C26 C 0.25564(10) 0.83908(14) 0.55293(9) 0.0432(5) Uani 1 1 d . . . . . H26 H 0.2204 0.8068 0.5534 0.052 Uiso 1 1 calc R . . . . C19 C 0.58151(11) 0.89279(15) 0.58197(8) 0.0462(5) Uani 1 1 d . . . . . H19 H 0.5999 0.9473 0.5803 0.055 Uiso 1 1 calc R . . . . C21 C 0.48155(12) 0.97564(12) 0.56854(9) 0.0457(5) Uani 1 1 d . . . . . H21 H 0.5072 1.0250 0.5705 0.055 Uiso 1 1 calc R . . . . C18 C 0.62053(11) 0.81831(15) 0.59027(9) 0.0445(5) Uani 1 1 d . . . . . H18 H 0.6649 0.8227 0.5970 0.053 Uiso 1 1 calc R . . . . C22 C 0.41967(13) 0.99324(11) 0.55956(9) 0.0485(6) Uani 1 1 d . . . . . H22 H 0.4089 1.0530 0.5551 0.058 Uiso 1 1 calc R . . . . C56 C 0.8118(2) 0.3834(3) 0.7520(2) 0.0290(10) Uani 0.723(8) 1 d . . P A 5 H56 H 0.8072 0.3231 0.7431 0.035 Uiso 0.723(8) 1 calc R . P A 5 C25 C 0.24882(12) 0.92935(15) 0.54088(10) 0.0558(6) Uani 1 1 d . . . . . H25 H 0.2087 0.9585 0.5321 0.067 Uiso 1 1 calc R . . . . C63 C 0.81705(19) 0.5200(2) 0.5742(3) 0.0342(9) Uani 0.723(8) 1 d . . P A 5 C24 C 0.30340(13) 0.97493(13) 0.54232(10) 0.0542(6) Uani 1 1 d . . . . . H24 H 0.2988 1.0354 0.5341 0.065 Uiso 1 1 calc R . . . . C80 C 0.82278(14) 0.0903(2) 0.6946(3) 0.0313(9) Uani 0.771(14) 1 d . . P B 1 H80A H 0.8322 0.0889 0.7414 0.038 Uiso 0.771(14) 1 calc R . P B 1 H80B H 0.8588 0.0590 0.6908 0.038 Uiso 0.771(14) 1 calc R . P B 1 C58 C 0.8156(2) 0.5027(4) 0.8244(3) 0.0412(14) Uani 0.723(8) 1 d . . P A 5 H58 H 0.8171 0.5236 0.8640 0.049 Uiso 0.723(8) 1 calc R . P A 5 C64 C 0.81706(19) 0.5378(3) 0.5127(3) 0.0414(13) Uani 0.723(8) 1 d . . P A 5 H64 H 0.8118 0.5960 0.4979 0.050 Uiso 0.723(8) 1 calc R . P A 5 C75 C 0.95654(12) 0.15614(15) 0.92027(11) 0.0490(5) Uani 1 1 d . . . . . H75A H 0.9386 0.0965 0.9120 0.059 Uiso 0.687(6) 1 calc R . P C 3 H75B H 0.9594 0.1771 0.9624 0.059 Uiso 0.687(6) 1 calc R . P C 3 H75C H 0.9476 0.2096 0.9386 0.059 Uiso 0.313(6) 1 calc R . P C 4 H75D H 0.9521 0.1053 0.9442 0.059 Uiso 0.313(6) 1 calc R . P C 4 C60 C 0.81710(15) 0.5327(3) 0.7180(2) 0.0352(9) Uani 0.723(8) 1 d . . P A 5 C66 C 0.8292(2) 0.3864(3) 0.4937(2) 0.0358(8) Uani 0.723(8) 1 d . . P A 5 H66 H 0.8342 0.3415 0.4681 0.043 Uiso 0.723(8) 1 calc R . P A 5 C71 C 0.95165(12) 0.16590(15) 0.56428(11) 0.0498(5) Uani 1 1 d . . . . . H71A H 0.9385 0.2245 0.5450 0.060 Uiso 1 1 calc R . . . . H71B H 0.9438 0.1243 0.5284 0.060 Uiso 1 1 calc R . . . . C59 C 0.81660(14) 0.5604(3) 0.7766(2) 0.0437(10) Uani 0.723(8) 1 d . . P A 5 H59 H 0.8170 0.6207 0.7845 0.052 Uiso 0.723(8) 1 calc R . P A 5 C61 C 0.8153(2) 0.6022(3) 0.6724(3) 0.0424(14) Uani 0.723(8) 1 d . . P A 5 H61 H 0.8145 0.6593 0.6873 0.051 Uiso 0.723(8) 1 calc R . P A 5 C57 C 0.81221(14) 0.4136(3) 0.81103(18) 0.0373(8) Uani 0.723(8) 1 d . . P A 5 H57 H 0.8102 0.3734 0.8414 0.045 Uiso 0.723(8) 1 calc R . P A 5 C62 C 0.81462(15) 0.5971(2) 0.6127(3) 0.0437(10) Uani 0.723(8) 1 d . . P A 5 H62 H 0.8122 0.6512 0.5921 0.052 Uiso 0.723(8) 1 calc R . P A 5 C65 C 0.82442(18) 0.4732(3) 0.4730(2) 0.0449(10) Uani 0.723(8) 1 d . . P A 5 H65 H 0.8261 0.4878 0.4335 0.054 Uiso 0.723(8) 1 calc R . P A 5 C76 C 0.91336(13) 0.21448(18) 0.86410(12) 0.0306(7) Uani 0.687(6) 1 d . . P C 3 H76A H 0.9170 0.2752 0.8792 0.037 Uiso 0.687(6) 1 calc R . P C 3 H76B H 0.8660 0.1963 0.8436 0.037 Uiso 0.687(6) 1 calc R . P C 3 C80A C 0.8216(5) 0.0791(6) 0.6626(10) 0.035(3) Uani 0.229(14) 1 d . . P B 2 H80C H 0.8303 0.0656 0.6251 0.043 Uiso 0.229(14) 1 calc R . P B 2 H80D H 0.8569 0.0522 0.7035 0.043 Uiso 0.229(14) 1 calc R . P B 2 C76A C 0.9093(3) 0.1487(5) 0.8432(4) 0.047(2) Uani 0.313(6) 1 d . . P C 4 H76C H 0.9063 0.0882 0.8280 0.056 Uiso 0.313(6) 1 calc R . P C 4 H76D H 0.8639 0.1700 0.8310 0.056 Uiso 0.313(6) 1 calc R . P C 4 C58A C 0.8245(4) 0.4526(9) 0.8488(5) 0.038(2) Uani 0.277(8) 1 d . U P A 6 H58A H 0.8281 0.4645 0.8911 0.046 Uiso 0.277(8) 1 calc R . P A 6 C61A C 0.8150(4) 0.5857(9) 0.7058(7) 0.039(2) Uani 0.277(8) 1 d . U P A 6 H61A H 0.8166 0.6387 0.7275 0.047 Uiso 0.277(8) 1 calc R . P A 6 C60A C 0.8197(4) 0.5086(7) 0.7445(5) 0.029(2) Uani 0.277(8) 1 d . U P A 6 C57A C 0.8203(4) 0.3671(9) 0.8254(4) 0.034(2) Uani 0.277(8) 1 d . U P A 6 H57A H 0.8188 0.3197 0.8510 0.040 Uiso 0.277(8) 1 calc R . P A 6 C59A C 0.8229(6) 0.5208(10) 0.8053(7) 0.031(3) Uani 0.277(8) 1 d . U P A 6 H59A H 0.8242 0.5786 0.8198 0.037 Uiso 0.277(8) 1 calc R . P A 6 C62A C 0.8089(8) 0.5947(9) 0.6445(8) 0.037(3) Uani 0.277(8) 1 d . U P A 6 H62A H 0.8022 0.6527 0.6291 0.045 Uiso 0.277(8) 1 calc R . P A 6 C55A C 0.8198(7) 0.4206(9) 0.7221(7) 0.023(2) Uani 0.277(8) 1 d . U P A 6 C56A C 0.8182(6) 0.3524(8) 0.7623(6) 0.024(2) Uani 0.277(8) 1 d . U P A 6 H56A H 0.8158 0.2946 0.7473 0.029 Uiso 0.277(8) 1 calc R . P A 6 N4A N 0.8256(18) 0.399(2) 0.6663(13) 0.027(3) Uani 0.277(8) 1 d . U P A 6 C63A C 0.8107(6) 0.5317(7) 0.5966(6) 0.033(2) Uani 0.277(8) 1 d . U P A 6 C68A C 0.8177(10) 0.4415(14) 0.6099(9) 0.024(3) Uani 0.277(8) 1 d . U P A 6 C67A C 0.8247(10) 0.3883(9) 0.5628(9) 0.023(3) Uani 0.277(8) 1 d . U P A 6 H67A H 0.8327 0.3284 0.5723 0.027 Uiso 0.277(8) 1 calc R . P A 6 C66A C 0.8203(6) 0.4197(9) 0.5010(5) 0.037(2) Uani 0.277(8) 1 d . U P A 6 H66A H 0.8236 0.3811 0.4705 0.044 Uiso 0.277(8) 1 calc R . P A 6 C65A C 0.8113(7) 0.5068(9) 0.4882(7) 0.041(3) Uani 0.277(8) 1 d . U P A 6 H65A H 0.8091 0.5308 0.4490 0.050 Uiso 0.277(8) 1 calc R . P A 6 C64A C 0.8055(5) 0.5601(8) 0.5369(6) 0.042(2) Uani 0.277(8) 1 d . U P A 6 H64A H 0.7975 0.6200 0.5272 0.051 Uiso 0.277(8) 1 calc R . P A 6 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 Ca1 0.02022(13) 0.01614(13) 0.01591(13) 0.00072(9) 0.00666(10) 0.00043(10) Ca2 0.01779(13) 0.02202(14) 0.02252(14) -0.00061(10) 0.00853(11) -0.00256(10) O1 0.0272(5) 0.0196(5) 0.0193(5) -0.0008(4) 0.0083(4) -0.0032(4) O2 0.0244(5) 0.0253(5) 0.0227(5) 0.0018(4) 0.0098(4) 0.0078(4) O3 0.0232(5) 0.0286(5) 0.0258(5) 0.0046(4) 0.0112(4) -0.0007(4) O6 0.0197(5) 0.0237(5) 0.0375(6) 0.0073(4) 0.0058(5) -0.0026(4) O4 0.0218(5) 0.0283(6) 0.0340(6) -0.0065(5) 0.0086(5) 0.0022(4) N1 0.0226(6) 0.0209(6) 0.0174(6) -0.0012(4) 0.0077(5) 0.0004(5) O5 0.0273(6) 0.0656(9) 0.0326(6) 0.0174(6) 0.0096(5) -0.0067(6) N3 0.0172(6) 0.0244(6) 0.0292(6) -0.0034(5) 0.0108(5) -0.0039(5) N2 0.0354(7) 0.0191(6) 0.0203(6) 0.0032(5) 0.0088(5) 0.0000(5) N4 0.0212(18) 0.0189(16) 0.032(3) -0.005(2) 0.013(2) 0.0006(12) C14 0.0269(7) 0.0138(6) 0.0201(7) -0.0017(5) 0.0099(6) -0.0010(5) C6 0.0259(7) 0.0182(6) 0.0225(7) -0.0034(5) 0.0073(6) -0.0009(5) C1 0.0266(7) 0.0171(6) 0.0205(7) -0.0025(5) 0.0089(6) -0.0026(5) C13 0.0281(7) 0.0193(6) 0.0232(7) -0.0020(5) 0.0091(6) 0.0013(6) C33 0.0276(7) 0.0255(7) 0.0240(7) -0.0002(6) 0.0123(6) 0.0064(6) C8 0.0393(9) 0.0212(7) 0.0187(7) 0.0000(5) 0.0137(6) 0.0020(6) C7 0.0336(8) 0.0214(7) 0.0164(6) -0.0001(5) 0.0054(6) 0.0033(6) C15 0.0408(9) 0.0268(7) 0.0122(6) 0.0007(5) 0.0079(6) -0.0091(6) C2 0.0306(8) 0.0299(8) 0.0249(7) -0.0029(6) 0.0119(6) -0.0083(6) C10 0.0405(9) 0.0221(7) 0.0338(8) 0.0006(6) 0.0239(7) -0.0026(6) C9 0.0304(8) 0.0165(6) 0.0235(7) -0.0006(5) 0.0136(6) -0.0004(5) C35 0.0244(7) 0.0297(8) 0.0258(7) 0.0003(6) 0.0102(6) 0.0035(6) C49 0.0220(7) 0.0172(6) 0.0402(9) -0.0026(6) 0.0156(6) -0.0012(5) C36 0.0256(7) 0.0240(7) 0.0223(7) 0.0029(6) 0.0099(6) 0.0046(6) C41 0.0225(7) 0.0187(7) 0.0300(8) -0.0023(5) 0.0113(6) -0.0060(5) C77 0.0192(7) 0.0280(7) 0.0251(7) 0.0004(6) 0.0092(6) 0.0002(6) C34 0.0277(8) 0.0290(8) 0.0287(8) 0.0002(6) 0.0147(6) 0.0013(6) C48 0.0178(7) 0.0212(7) 0.0492(10) -0.0019(7) 0.0139(7) 0.0016(5) C54 0.0195(7) 0.0153(6) 0.0337(8) -0.0037(5) 0.0135(6) -0.0031(5) C47 0.0211(7) 0.0215(7) 0.0398(9) 0.0018(6) 0.0054(6) -0.0002(6) C42 0.0258(8) 0.0320(8) 0.0342(8) -0.0076(7) 0.0156(7) -0.0087(6) C46 0.0242(7) 0.0198(7) 0.0332(8) -0.0013(6) 0.0092(6) -0.0050(6) C16 0.0366(8) 0.0331(8) 0.0184(7) 0.0001(6) 0.0125(6) -0.0071(7) C32 0.0268(7) 0.0262(7) 0.0189(7) -0.0002(6) 0.0059(6) 0.0000(6) C29 0.0375(9) 0.0200(7) 0.0292(8) -0.0017(6) 0.0138(7) -0.0066(6) C12 0.0268(8) 0.0209(7) 0.0383(9) -0.0038(6) 0.0114(7) -0.0002(6) C68 0.0144(16) 0.016(2) 0.034(3) 0.0048(19) 0.0097(17) 0.0017(14) C5 0.0277(8) 0.0275(8) 0.0270(8) -0.0028(6) 0.0027(6) -0.0033(6) C37 0.0237(7) 0.0315(8) 0.0356(9) 0.0048(7) 0.0109(7) 0.0003(6) C78 0.0249(8) 0.0252(8) 0.0496(10) -0.0026(7) 0.0199(7) -0.0028(6) C53 0.0243(7) 0.0238(7) 0.0342(8) -0.0004(6) 0.0142(6) -0.0023(6) C27 0.0377(9) 0.0302(8) 0.0198(7) -0.0018(6) 0.0053(6) 0.0075(7) C43 0.0417(10) 0.0391(9) 0.0382(9) -0.0117(7) 0.0239(8) -0.0146(8) C38 0.0313(9) 0.0446(10) 0.0380(9) 0.0085(8) 0.0159(7) -0.0045(7) C20 0.0558(11) 0.0330(8) 0.0144(7) -0.0012(6) 0.0098(7) -0.0153(8) C3 0.0324(9) 0.0393(9) 0.0409(9) -0.0067(7) 0.0213(8) -0.0136(7) C28 0.0430(9) 0.0223(7) 0.0130(6) 0.0001(5) 0.0039(6) 0.0039(6) C39 0.0407(9) 0.0431(10) 0.0309(8) 0.0047(7) 0.0211(8) 0.0003(8) C73 0.0379(9) 0.0288(8) 0.0393(9) 0.0064(7) 0.0177(8) 0.0012(7) C55 0.0119(12) 0.029(2) 0.036(2) -0.0018(15) 0.0081(15) -0.0002(12) C11 0.0323(8) 0.0253(7) 0.0492(10) -0.0012(7) 0.0263(8) -0.0026(6) C50 0.0296(8) 0.0272(8) 0.0546(11) -0.0046(7) 0.0283(8) -0.0019(6) C79 0.0326(8) 0.0217(7) 0.0498(10) -0.0048(7) 0.0230(8) -0.0027(6) C67 0.0210(14) 0.025(2) 0.028(2) 0.0012(16) 0.0098(14) -0.0022(18) C30 0.0525(11) 0.0255(8) 0.0340(9) -0.0056(7) 0.0183(8) 0.0015(7) C40 0.0316(8) 0.0405(9) 0.0274(8) 0.0082(7) 0.0140(7) 0.0047(7) C52 0.0383(9) 0.0294(8) 0.0353(9) 0.0000(7) 0.0190(7) -0.0035(7) C44 0.0503(11) 0.0421(10) 0.0292(9) -0.0083(7) 0.0178(8) -0.0165(8) C69 0.0237(8) 0.0274(8) 0.0473(10) -0.0061(7) 0.0138(7) 0.0039(6) C4 0.0239(8) 0.0377(9) 0.0456(10) -0.0040(8) 0.0121(7) -0.0081(7) C45 0.0350(9) 0.0302(8) 0.0311(8) -0.0008(7) 0.0048(7) -0.0090(7) C51 0.0447(10) 0.0346(9) 0.0470(10) -0.0027(8) 0.0327(9) -0.0048(7) C72 0.0320(8) 0.0343(9) 0.0358(9) -0.0101(7) 0.0065(7) 0.0073(7) C74 0.0428(10) 0.0373(9) 0.0352(9) 0.0097(7) 0.0100(8) 0.0070(8) C31 0.0612(12) 0.0321(9) 0.0290(8) -0.0049(7) 0.0236(8) 0.0019(8) C70 0.0450(11) 0.0374(10) 0.0618(13) 0.0004(9) 0.0339(10) 0.0061(8) C23 0.0646(12) 0.0222(8) 0.0198(7) 0.0006(6) 0.0070(7) 0.0090(8) C17 0.0399(9) 0.0561(11) 0.0182(7) -0.0035(7) 0.0141(7) -0.0074(8) C26 0.0390(10) 0.0502(11) 0.0262(8) -0.0110(8) 0.0038(7) 0.0110(8) C19 0.0598(12) 0.0567(12) 0.0184(8) -0.0067(7) 0.0155(8) -0.0358(10) C21 0.0749(15) 0.0255(8) 0.0257(8) 0.0000(7) 0.0149(9) -0.0165(9) C18 0.0447(10) 0.0673(14) 0.0215(8) -0.0100(8) 0.0157(7) -0.0229(10) C22 0.0900(17) 0.0155(7) 0.0265(8) 0.0027(6) 0.0165(9) -0.0011(9) C56 0.0172(14) 0.032(2) 0.034(2) -0.0044(18) 0.0097(13) 0.0011(17) C25 0.0565(13) 0.0528(12) 0.0344(10) -0.0106(9) 0.0020(9) 0.0304(11) C63 0.0198(13) 0.0229(16) 0.046(2) 0.0095(16) 0.0040(15) -0.0007(10) C24 0.0732(15) 0.0313(9) 0.0315(9) -0.0042(7) 0.0032(9) 0.0211(10) C80 0.0299(12) 0.0219(12) 0.038(2) 0.0070(13) 0.0130(13) -0.0029(9) C58 0.0201(15) 0.061(3) 0.041(3) -0.023(2) 0.0133(16) -0.0059(18) C64 0.0298(15) 0.036(2) 0.044(3) 0.021(2) 0.006(2) -0.0073(18) C75 0.0610(13) 0.0509(12) 0.0438(11) 0.0084(9) 0.0320(10) 0.0085(10) C60 0.0204(12) 0.0261(19) 0.052(2) -0.0070(17) 0.0108(15) -0.0022(12) C66 0.0229(15) 0.049(2) 0.0311(15) 0.0053(16) 0.0094(11) -0.0066(16) C71 0.0566(12) 0.0527(12) 0.0423(11) 0.0019(9) 0.0254(10) 0.0193(10) C59 0.0245(13) 0.0367(18) 0.060(2) -0.0200(18) 0.0118(13) -0.0021(11) C61 0.0320(17) 0.0187(15) 0.065(4) -0.007(3) 0.014(3) 0.0004(11) C57 0.0181(12) 0.053(2) 0.0389(17) -0.0096(17) 0.0118(11) -0.0017(13) C62 0.0298(14) 0.0204(15) 0.065(3) 0.0099(15) 0.0095(15) 0.0003(9) C65 0.0320(16) 0.060(2) 0.0324(17) 0.0166(17) 0.0067(12) -0.0120(16) C76 0.0332(13) 0.0313(16) 0.0315(13) 0.0029(10) 0.0188(10) -0.0001(10) C80A 0.027(4) 0.025(4) 0.040(8) -0.005(4) 0.004(4) 0.003(3) C76A 0.032(3) 0.046(4) 0.070(5) 0.032(4) 0.030(3) 0.009(3) C58A 0.025(3) 0.057(5) 0.035(4) -0.017(4) 0.016(3) -0.006(3) C61A 0.030(4) 0.034(5) 0.046(5) -0.004(4) 0.012(3) -0.001(3) C60A 0.018(3) 0.028(4) 0.040(4) -0.008(3) 0.014(3) -0.002(2) C57A 0.017(3) 0.056(5) 0.029(3) -0.012(3) 0.012(2) -0.005(3) C59A 0.021(4) 0.036(5) 0.043(5) -0.018(4) 0.022(3) 0.001(3) C62A 0.045(6) 0.019(4) 0.048(6) 0.001(4) 0.022(5) -0.001(3) C55A 0.018(3) 0.026(5) 0.024(4) -0.010(3) 0.010(3) -0.005(3) C56A 0.014(4) 0.033(5) 0.030(4) -0.003(4) 0.014(3) 0.002(4) N4A 0.025(5) 0.031(6) 0.030(5) -0.006(4) 0.018(4) 0.003(3) C63A 0.027(4) 0.027(4) 0.041(4) 0.001(3) 0.011(3) 0.001(2) C68A 0.010(4) 0.032(5) 0.031(4) -0.010(3) 0.009(3) 0.002(3) C67A 0.023(4) 0.019(6) 0.027(5) 0.000(4) 0.013(3) -0.001(5) C66A 0.030(4) 0.050(5) 0.027(4) 0.001(4) 0.011(3) -0.007(4) C65A 0.045(6) 0.045(6) 0.035(5) 0.008(4) 0.020(5) -0.008(4) C64A 0.041(5) 0.039(4) 0.041(4) 0.007(4) 0.015(3) -0.006(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.3641 1.2855 '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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0 9 -5 0.0611 0.0039 8.9969 -5.0128 0.1945 0.9715 -0.0962 13 -1 -12 0.1288 12.9834 -1.0189 -11.9902 0.0262 -0.0213 -1.0093 -9 0 -6 0.0307 -8.9958 -0.0054 -6.0151 -0.8637 0.5112 0.1593 -14 1 7 0.0794 -13.9850 1.0128 6.9858 -0.3672 0.2466 0.8657 -7 1 15 0.1062 -6.9867 1.0212 14.9996 0.4931 -0.2806 0.8659 5 0 9 0.0704 5.0003 0.0102 9.0120 0.8002 -0.5043 0.1224 0 -9 -6 0.0559 -0.0091 -9.0109 -5.9941 -0.8164 -0.5438 -0.3133 -13 0 12 0.0935 -12.9841 0.0185 11.9912 -0.0792 -0.0650 0.9993 12 -3 -12 0.1256 11.9828 -3.0194 -11.9893 -0.1381 -0.1631 -0.9868 13 3 -10 0.1321 12.9872 2.9851 -9.9932 0.3514 0.2463 -0.8949 6 9 0 0.0967 6.0016 9.0018 -0.0021 0.8269 0.5918 -0.1651 3 9 3 0.0987 3.0054 9.0064 2.9960 0.8216 0.5678 0.0741 6 -9 -1 0.0798 5.9885 -9.0061 -0.9834 -0.1840 -0.9235 -0.3822 6 -2 9 0.0728 5.9981 -1.9908 9.0154 0.7524 -0.7079 0.0599 5 2 9 0.0596 5.0017 2.0109 9.0098 0.9062 -0.3316 0.1424 -6 5 -7 0.0432 -5.9951 4.9945 -7.0173 -0.4803 0.8892 0.0445 4 -9 -5 0.0609 3.9882 -9.0107 -4.9885 -0.5267 -0.7063 -0.4461 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O2 Ca1 O1 82.76(4) O2 Ca1 O3 86.98(4) O2 Ca1 N1 90.73(4) O2 Ca1 N2 135.56(5) O3 Ca1 O1 77.98(4) O3 Ca1 N1 99.99(4) O3 Ca1 N2 130.22(5) N1 Ca1 O1 173.25(4) N2 Ca1 O1 82.95(4) N2 Ca1 N1 103.06(4) O4 Ca2 O6 78.29(4) O4 Ca2 N3 96.15(4) O4 Ca2 N4 125.23(17) O4 Ca2 N4A 131.5(5) O5 Ca2 O6 81.21(4) O5 Ca2 O4 94.07(5) O5 Ca2 N3 91.16(5) O5 Ca2 N4 135.05(19) O5 Ca2 N4A 129.1(6) N3 Ca2 O6 170.13(4) N3 Ca2 N4A 103.0(8) N4 Ca2 O6 86.1(3) N4 Ca2 N3 103.7(3) N4A Ca2 O6 86.7(8) C32 O1 Ca1 128.11(8) C29 O1 Ca1 126.58(9) C29 O1 C32 105.02(11) C33 O2 Ca1 128.34(8) C33 O2 C36 104.75(11) C36 O2 Ca1 124.38(8) C37 O3 Ca1 124.97(9) C37 O3 C40 109.25(12) C40 O3 Ca1 125.75(9) C77 O6 Ca2 125.44(9) C77 O6 C80A 99.1(4) C80 O6 Ca2 124.99(14) C80 O6 C77 109.56(16) C80A O6 Ca2 128.4(4) C69 O4 Ca2 127.27(9) C72 O4 Ca2 126.28(9) C72 O4 C69 104.39(12) C14 N1 Ca1 104.06(9) C14 N1 C1 126.84(12) C1 N1 Ca1 126.33(10) C73 O5 Ca2 119.98(10) C73 O5 C76 109.82(15) C76 O5 Ca2 126.30(13) C76A O5 Ca2 138.2(3) C76A O5 C73 96.4(3) C41 N3 Ca2 119.35(9) C54 N3 Ca2 114.88(9) C54 N3 C41 124.91(12) C15 N2 Ca1 104.63(9) C28 N2 Ca1 119.70(11) C28 N2 C15 129.45(14) C68 N4 Ca2 119.4(6) C68 N4 C55 126.6(8) C55 N4 Ca2 105.0(5) N1 C14 C13 114.58(13) N1 C14 C9 129.44(13) C13 C14 C9 115.75(14) C1 C6 C7 124.10(14) C5 C6 C1 118.76(15) C5 C6 C7 116.95(14) N1 C1 C6 128.60(14) N1 C1 C2 114.98(13) C2 C1 C6 116.30(14) C14 C13 H13 118.3 C12 C13 C14 123.35(15) C12 C13 H13 118.3 O2 C33 H33A 110.9 O2 C33 H33B 110.9 O2 C33 C34 104.21(12) H33A C33 H33B 108.9 C34 C33 H33A 110.9 C34 C33 H33B 110.9 C7 C8 H8 115.0 C7 C8 C9 129.96(14) C9 C8 H8 115.0 C6 C7 H7 114.8 C8 C7 C6 130.48(14) C8 C7 H7 114.8 N2 C15 C16 114.28(14) N2 C15 C20 130.16(17) C16 C15 C20 115.44(17) C1 C2 H2 118.3 C3 C2 C1 123.43(15) C3 C2 H2 118.3 C9 C10 H10 118.5 C9 C10 C11 123.06(16) C11 C10 H10 118.5 C14 C9 C8 123.32(14) C10 C9 C14 119.64(14) C10 C9 C8 117.04(14) H35A C35 H35B 108.9 C36 C35 H35A 110.8 C36 C35 H35B 110.8 C36 C35 C34 104.56(12) C34 C35 H35A 110.8 C34 C35 H35B 110.8 C54 C49 C48 123.54(15) C50 C49 C48 117.30(15) C50 C49 C54 119.09(15) O2 C36 C35 105.80(12) O2 C36 H36A 110.6 O2 C36 H36B 110.6 C35 C36 H36A 110.6 C35 C36 H36B 110.6 H36A C36 H36B 108.7 N3 C41 C42 115.46(13) N3 C41 C46 128.05(15) C42 C41 C46 116.36(15) O6 C77 H77A 110.9 O6 C77 H77B 110.9 O6 C77 C78 104.26(12) H77A C77 H77B 108.9 C78 C77 H77A 110.9 C78 C77 H77B 110.9 C33 C34 C35 103.41(13) C33 C34 H34A 111.1 C33 C34 H34B 111.1 C35 C34 H34A 111.1 C35 C34 H34B 111.1 H34A C34 H34B 109.0 C49 C48 H48 115.2 C47 C48 C49 129.66(15) C47 C48 H48 115.2 N3 C54 C49 128.39(14) N3 C54 C53 115.54(13) C53 C54 C49 115.89(14) C48 C47 H47 115.0 C48 C47 C46 129.90(15) C46 C47 H47 115.0 C41 C42 H42 118.4 C43 C42 C41 123.26(16) C43 C42 H42 118.4 C41 C46 C47 123.56(15) C45 C46 C41 118.81(16) C45 C46 C47 117.60(15) C15 C16 H16 118.0 C17 C16 C15 123.92(16) C17 C16 H16 118.0 O1 C32 H32A 110.8 O1 C32 H32B 110.8 O1 C32 C31 104.75(12) H32A C32 H32B 108.9 C31 C32 H32A 110.8 C31 C32 H32B 110.8 O1 C29 H29A 110.6 O1 C29 H29B 110.6 O1 C29 C30 105.53(13) H29A C29 H29B 108.8 C30 C29 H29A 110.6 C30 C29 H29B 110.6 C13 C12 H12 119.9 C13 C12 C11 120.20(15) C11 C12 H12 119.9 N4 C68 C67 113.7(5) N4 C68 C63 130.5(6) C67 C68 C63 115.8(4) C6 C5 H5 118.3 C4 C5 C6 123.47(15) C4 C5 H5 118.3 O3 C37 H37A 110.6 O3 C37 H37B 110.6 O3 C37 C38 105.71(13) H37A C37 H37B 108.7 C38 C37 H37A 110.6 C38 C37 H37B 110.6 C77 C78 H78A 111.4 C77 C78 H78B 111.4 C77 C78 C79 101.93(13) H78A C78 H78B 109.2 C79 C78 H78A 111.4 C79 C78 H78B 111.4 C54 C53 H53 118.1 C52 C53 C54 123.80(15) C52 C53 H53 118.1 C28 C27 H27 118.1 C26 C27 H27 118.1 C26 C27 C28 123.72(17) C42 C43 H43 120.0 C42 C43 C44 120.07(18) C44 C43 H43 120.0 C37 C38 H38A 111.3 C37 C38 H38B 111.3 C37 C38 C39 102.33(14) H38A C38 H38B 109.2 C39 C38 H38A 111.3 C39 C38 H38B 111.3 C15 C20 C21 123.47(19) C19 C20 C15 118.67(18) C19 C20 C21 117.87(17) C2 C3 H3 119.8 C2 C3 C4 120.37(17) C4 C3 H3 119.8 N2 C28 C27 114.58(14) N2 C28 C23 129.18(18) C27 C28 C23 116.20(17) C38 C39 H39A 111.3 C38 C39 H39B 111.3 H39A C39 H39B 109.2 C40 C39 C38 102.30(14) C40 C39 H39A 111.3 C40 C39 H39B 111.3 O5 C73 H73A 110.8 O5 C73 H73B 110.8 O5 C73 C74 104.89(15) H73A C73 H73B 108.8 C74 C73 H73A 110.8 C74 C73 H73B 110.8 N4 C55 C56 113.1(6) N4 C55 C60 131.5(5) C56 C55 C60 115.3(4) C10 C11 H11 121.0 C12 C11 C10 117.93(16) C12 C11 H11 121.0 C49 C50 H50 118.3 C51 C50 C49 123.39(16) C51 C50 H50 118.3 C78 C79 H79A 111.3 C78 C79 H79B 111.3 C78 C79 H79C 110.2 C78 C79 H79D 110.2 H79A C79 H79B 109.2 H79C C79 H79D 108.5 C80 C79 C78 102.17(17) C80 C79 H79A 111.3 C80 C79 H79B 111.3 C80A C79 C78 107.4(4) C80A C79 H79C 110.2 C80A C79 H79D 110.2 C68 C67 H67 118.1 C66 C67 C68 123.8(5) C66 C67 H67 118.1 C29 C30 H30A 110.8 C29 C30 H30B 110.8 C29 C30 C31 104.71(13) H30A C30 H30B 108.9 C31 C30 H30A 110.8 C31 C30 H30B 110.8 O3 C40 C39 105.79(13) O3 C40 H40A 110.6 O3 C40 H40B 110.6 C39 C40 H40A 110.6 C39 C40 H40B 110.6 H40A C40 H40B 108.7 C53 C52 H52 120.2 C51 C52 C53 119.54(17) C51 C52 H52 120.2 C43 C44 H44 121.0 C45 C44 C43 118.03(17) C45 C44 H44 121.0 O4 C69 H69A 110.6 O4 C69 H69B 110.6 O4 C69 C70 105.80(14) H69A C69 H69B 108.7 C70 C69 H69A 110.6 C70 C69 H69B 110.6 C5 C4 H4 121.2 C3 C4 C5 117.65(16) C3 C4 H4 121.2 C46 C45 H45 118.3 C44 C45 C46 123.39(16) C44 C45 H45 118.3 C50 C51 C52 118.23(17) C50 C51 H51 120.9 C52 C51 H51 120.9 O4 C72 H72A 111.1 O4 C72 H72B 111.1 O4 C72 C71 103.44(16) H72A C72 H72B 109.0 C71 C72 H72A 111.1 C71 C72 H72B 111.1 C73 C74 H74A 111.2 C73 C74 H74B 111.2 C73 C74 C75 102.78(15) H74A C74 H74B 109.1 C75 C74 H74A 111.2 C75 C74 H74B 111.2 C32 C31 C30 103.84(14) C32 C31 H31A 111.0 C32 C31 H31B 111.0 C30 C31 H31A 111.0 C30 C31 H31B 111.0 H31A C31 H31B 109.0 C69 C70 H70A 110.9 C69 C70 H70B 110.9 C69 C70 C71 104.06(16) H70A C70 H70B 109.0 C71 C70 H70A 110.9 C71 C70 H70B 110.9 C28 C23 C22 123.80(19) C24 C23 C28 118.7(2) C24 C23 C22 117.44(17) C16 C17 H17 120.1 C18 C17 C16 119.7(2) C18 C17 H17 120.1 C27 C26 H26 120.3 C25 C26 C27 119.4(2) C25 C26 H26 120.3 C20 C19 H19 117.9 C18 C19 C20 124.16(17) C18 C19 H19 117.9 C20 C21 H21 114.8 C22 C21 C20 130.47(18) C22 C21 H21 114.8 C17 C18 C19 117.73(19) C17 C18 H18 121.1 C19 C18 H18 121.1 C23 C22 H22 114.2 C21 C22 C23 131.60(17) C21 C22 H22 114.2 C55 C56 H56 118.4 C57 C56 C55 123.2(4) C57 C56 H56 118.4 C26 C25 H25 120.9 C24 C25 C26 118.2(2) C24 C25 H25 120.9 C68 C63 C62 124.9(4) C64 C63 C68 118.7(4) C64 C63 C62 116.3(4) C23 C24 H24 118.1 C25 C24 C23 123.73(19) C25 C24 H24 118.1 O6 C80 C79 105.8(2) O6 C80 H80A 110.6 O6 C80 H80B 110.6 C79 C80 H80A 110.6 C79 C80 H80B 110.6 H80A C80 H80B 108.7 C59 C58 H58 121.1 C57 C58 H58 121.1 C57 C58 C59 117.9(4) C63 C64 H64 118.2 C65 C64 C63 123.5(3) C65 C64 H64 118.2 C74 C75 H75A 110.7 C74 C75 H75B 110.7 C74 C75 H75C 111.6 C74 C75 H75D 111.6 C74 C75 C76A 101.0(3) H75A C75 H75B 108.8 H75C C75 H75D 109.4 C76 C75 C74 105.13(18) C76 C75 H75A 110.7 C76 C75 H75B 110.7 C76A C75 H75C 111.6 C76A C75 H75D 111.6 C55 C60 C61 124.3(4) C59 C60 C55 119.7(4) C59 C60 C61 116.0(4) C67 C66 H66 119.9 C65 C66 C67 120.1(4) C65 C66 H66 119.9 C72 C71 C70 102.93(16) C72 C71 H71A 111.2 C72 C71 H71B 111.2 C70 C71 H71A 111.2 C70 C71 H71B 111.2 H71A C71 H71B 109.1 C58 C59 H59 118.3 C60 C59 C58 123.5(4) C60 C59 H59 118.3 C60 C61 H61 114.9 C62 C61 C60 130.3(4) C62 C61 H61 114.9 C56 C57 H57 119.9 C58 C57 C56 120.1(4) C58 C57 H57 119.9 C63 C62 H62 114.7 C61 C62 C63 130.6(3) C61 C62 H62 114.7 C64 C65 H65 121.0 C66 C65 C64 117.9(3) C66 C65 H65 121.0 O5 C76 H76A 111.1 O5 C76 H76B 111.1 C75 C76 O5 103.17(19) C75 C76 H76A 111.1 C75 C76 H76B 111.1 H76A C76 H76B 109.1 O6 C80A H80C 111.1 O6 C80A H80D 111.1 C79 C80A O6 103.2(7) C79 C80A H80C 111.1 C79 C80A H80D 111.1 H80C C80A H80D 109.1 O5 C76A C75 103.3(4) O5 C76A H76C 111.1 O5 C76A H76D 111.1 C75 C76A H76C 111.1 C75 C76A H76D 111.1 H76C C76A H76D 109.1 C57A C58A H58A 121.7 C57A C58A C59A 116.5(8) C59A C58A H58A 121.7 C60A C61A H61A 114.5 C62A C61A H61A 114.5 C62A C61A C60A 131.1(11) C59A C60A C61A 117.2(9) C59A C60A C55A 118.6(10) C55A C60A C61A 124.2(9) C58A C57A H57A 120.2 C58A C57A C56A 119.5(9) C56A C57A H57A 120.2 C58A C59A H59A 117.5 C60A C59A C58A 125.0(10) C60A C59A H59A 117.5 C61A C62A H62A 113.7 C61A C62A C63A 132.6(13) C63A C62A H62A 113.7 C56A C55A C60A 117.7(10) N4A C55A C60A 124.5(18) N4A C55A C56A 117.8(18) C57A C56A H56A 118.8 C55A C56A C57A 122.4(10) C55A C56A H56A 118.8 C55A N4A Ca2 98.1(17) C68A N4A Ca2 119.6(17) C68A N4A C55A 136(3) C68A C63A C62A 121.7(12) C64A C63A C62A 120.2(11) C64A C63A C68A 118.0(10) N4A C68A C63A 128.0(17) N4A C68A C67A 115.1(17) C63A C68A C67A 116.5(14) C68A C67A H67A 117.8 C68A C67A C66A 124.3(12) C66A C67A H67A 117.8 C67A C66A H66A 121.0 C65A C66A C67A 118.0(11) C65A C66A H66A 121.0 C66A C65A H65A 121.5 C66A C65A C64A 117.0(11) C64A C65A H65A 121.5 C63A C64A C65A 125.8(11) C63A C64A H64A 117.1 C65A C64A H64A 117.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ca1 O1 2.4421(10) Ca1 O2 2.3328(10) Ca1 O3 2.3500(11) Ca1 N1 2.3735(12) Ca1 N2 2.3659(12) Ca2 O6 2.4295(11) Ca2 O4 2.3617(11) Ca2 O5 2.3523(13) Ca2 N3 2.3749(12) Ca2 N4 2.369(11) Ca2 N4A 2.40(3) O1 C32 1.4459(17) O1 C29 1.4445(18) O2 C33 1.4473(18) O2 C36 1.4550(17) O3 C37 1.4478(19) O3 C40 1.4587(19) O6 C77 1.4512(17) O6 C80 1.451(3) O6 C80A 1.560(10) O4 C69 1.4499(19) O4 C72 1.443(2) N1 C14 1.384(2) N1 C1 1.3879(19) O5 C73 1.458(2) O5 C76 1.512(3) O5 C76A 1.428(6) N3 C41 1.389(2) N3 C54 1.387(2) N2 C15 1.383(2) N2 C28 1.375(2) N4 C68 1.389(8) N4 C55 1.402(8) C14 C13 1.418(2) C14 C9 1.428(2) C6 C1 1.429(2) C6 C7 1.462(2) C6 C5 1.406(2) C1 C2 1.407(2) C13 H13 0.9300 C13 C12 1.384(2) C33 H33A 0.9700 C33 H33B 0.9700 C33 C34 1.517(2) C8 H8 0.9300 C8 C7 1.332(2) C8 C9 1.462(2) C7 H7 0.9300 C15 C16 1.413(3) C15 C20 1.433(2) C2 H2 0.9300 C2 C3 1.384(2) C10 H10 0.9300 C10 C9 1.392(2) C10 C11 1.394(3) C35 H35A 0.9700 C35 H35B 0.9700 C35 C36 1.527(2) C35 C34 1.544(2) C49 C48 1.465(2) C49 C54 1.429(2) C49 C50 1.399(3) C36 H36A 0.9700 C36 H36B 0.9700 C41 C42 1.409(2) C41 C46 1.430(2) C77 H77A 0.9700 C77 H77B 0.9700 C77 C78 1.506(2) C34 H34A 0.9700 C34 H34B 0.9700 C48 H48 0.9300 C48 C47 1.332(3) C54 C53 1.408(2) C47 H47 0.9300 C47 C46 1.464(3) C42 H42 0.9300 C42 C43 1.385(2) C46 C45 1.399(2) C16 H16 0.9300 C16 C17 1.393(3) C32 H32A 0.9700 C32 H32B 0.9700 C32 C31 1.512(2) C29 H29A 0.9700 C29 H29B 0.9700 C29 C30 1.526(2) C12 H12 0.9300 C12 C11 1.385(3) C68 C67 1.407(5) C68 C63 1.440(6) C5 H5 0.9300 C5 C4 1.387(3) C37 H37A 0.9700 C37 H37B 0.9700 C37 C38 1.511(2) C78 H78A 0.9700 C78 H78B 0.9700 C78 C79 1.527(2) C53 H53 0.9300 C53 C52 1.388(2) C27 H27 0.9300 C27 C28 1.408(3) C27 C26 1.390(3) C43 H43 0.9300 C43 C44 1.386(3) C38 H38A 0.9700 C38 H38B 0.9700 C38 C39 1.526(2) C20 C19 1.401(3) C20 C21 1.457(3) C3 H3 0.9300 C3 C4 1.385(3) C28 C23 1.433(2) C39 H39A 0.9700 C39 H39B 0.9700 C39 C40 1.502(3) C73 H73A 0.9700 C73 H73B 0.9700 C73 C74 1.510(3) C55 C56 1.416(5) C55 C60 1.432(6) C11 H11 0.9300 C50 H50 0.9300 C50 C51 1.381(3) C79 H79A 0.9700 C79 H79B 0.9700 C79 H79C 0.9700 C79 H79D 0.9700 C79 C80 1.525(4) C79 C80A 1.468(11) C67 H67 0.9300 C67 C66 1.386(7) C30 H30A 0.9700 C30 H30B 0.9700 C30 C31 1.536(3) C40 H40A 0.9700 C40 H40B 0.9700 C52 H52 0.9300 C52 C51 1.387(3) C44 H44 0.9300 C44 C45 1.385(3) C69 H69A 0.9700 C69 H69B 0.9700 C69 C70 1.526(3) C4 H4 0.9300 C45 H45 0.9300 C51 H51 0.9300 C72 H72A 0.9700 C72 H72B 0.9700 C72 C71 1.509(3) C74 H74A 0.9700 C74 H74B 0.9700 C74 C75 1.519(3) C31 H31A 0.9700 C31 H31B 0.9700 C70 H70A 0.9700 C70 H70B 0.9700 C70 C71 1.547(3) C23 C22 1.470(3) C23 C24 1.394(3) C17 H17 0.9300 C17 C18 1.381(3) C26 H26 0.9300 C26 C25 1.388(3) C19 H19 0.9300 C19 C18 1.382(3) C21 H21 0.9300 C21 C22 1.323(3) C18 H18 0.9300 C22 H22 0.9300 C56 H56 0.9300 C56 C57 1.397(5) C25 H25 0.9300 C25 C24 1.386(4) C63 C64 1.404(6) C63 C62 1.467(5) C24 H24 0.9300 C80 H80A 0.9700 C80 H80B 0.9700 C58 H58 0.9300 C58 C59 1.391(6) C58 C57 1.376(6) C64 H64 0.9300 C64 C65 1.385(6) C75 H75A 0.9700 C75 H75B 0.9700 C75 H75C 0.9700 C75 H75D 0.9700 C75 C76 1.464(3) C75 C76A 1.544(8) C60 C59 1.386(5) C60 C61 1.455(6) C66 H66 0.9300 C66 C65 1.382(5) C71 H71A 0.9700 C71 H71B 0.9700 C59 H59 0.9300 C61 H61 0.9300 C61 C62 1.335(6) C57 H57 0.9300 C62 H62 0.9300 C65 H65 0.9300 C76 H76A 0.9700 C76 H76B 0.9700 C80A H80C 0.9700 C80A H80D 0.9700 C76A H76C 0.9700 C76A H76D 0.9700 C58A H58A 0.9300 C58A C57A 1.385(12) C58A C59A 1.410(14) C61A H61A 0.9300 C61A C60A 1.429(13) C61A C62A 1.323(15) C60A C59A 1.343(13) C60A C55A 1.424(15) C57A H57A 0.9300 C57A C56A 1.410(14) C59A H59A 0.9300 C62A H62A 0.9300 C62A C63A 1.451(15) C55A C56A 1.383(13) C55A N4A 1.36(2) C56A H56A 0.9300 N4A C68A 1.35(3) C63A C68A 1.39(2) C63A C64A 1.359(13) C68A C67A 1.394(13) C67A H67A 0.9300 C67A C66A 1.423(19) C66A H66A 0.9300 C66A C65A 1.345(17) C65A H65A 0.9300 C65A C64A 1.412(14) C64A H64A 0.9300 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion Ca1 O1 C32 C31 144.67(11) Ca1 O1 C29 C30 -149.74(11) Ca1 O2 C33 C34 119.53(11) Ca1 O2 C36 C35 -128.05(10) Ca1 O3 C37 C38 169.66(11) Ca1 O3 C40 C39 165.80(10) Ca1 N1 C14 C13 -44.24(13) Ca1 N1 C14 C9 129.96(14) Ca1 N1 C1 C6 -132.23(13) Ca1 N1 C1 C2 43.72(17) Ca1 N2 C15 C16 43.10(14) Ca1 N2 C15 C20 -132.70(14) Ca1 N2 C28 C27 -42.17(16) Ca1 N2 C28 C23 135.29(15) Ca2 O6 C77 C78 -158.67(10) Ca2 O6 C80 C79 -176.50(16) Ca2 O6 C80A C79 167.2(4) Ca2 O4 C69 C70 -128.80(12) Ca2 O4 C72 C71 119.30(13) Ca2 O5 C73 C74 150.03(12) Ca2 O5 C76 C75 -172.12(14) Ca2 O5 C76A C75 -154.2(2) Ca2 N3 C41 C42 -45.18(16) Ca2 N3 C41 C46 130.56(14) Ca2 N3 C54 C49 -132.18(13) Ca2 N3 C54 C53 42.65(15) Ca2 N4 C68 C67 45.4(9) Ca2 N4 C68 C63 -133.3(6) Ca2 N4 C55 C56 -45.8(7) Ca2 N4 C55 C60 130.5(5) Ca2 N4A C68A C63A -134.1(18) Ca2 N4A C68A C67A 39(3) O1 C32 C31 C30 29.40(18) O1 C29 C30 C31 -16.79(19) O2 C33 C34 C35 32.89(15) O3 C37 C38 C39 31.22(19) O6 C77 C78 C79 -37.80(16) O4 C69 C70 C71 -11.97(19) O4 C72 C71 C70 36.34(18) N1 C14 C13 C12 171.76(14) N1 C14 C9 C8 7.3(2) N1 C14 C9 C10 -172.14(14) N1 C1 C2 C3 -175.39(15) O5 C73 C74 C75 28.38(19) N3 C41 C42 C43 173.14(15) N3 C41 C46 C47 5.0(2) N3 C41 C46 C45 -173.16(15) N3 C54 C53 C52 -172.89(14) N2 C15 C16 C17 -169.59(14) N2 C15 C20 C19 171.23(15) N2 C15 C20 C21 -8.5(3) N2 C28 C23 C22 -1.2(3) N2 C28 C23 C24 -178.88(16) N4 C68 C67 C66 -174.2(8) N4 C68 C63 C64 176.9(8) N4 C68 C63 C62 0.4(11) N4 C55 C56 C57 170.2(6) N4 C55 C60 C59 -170.6(7) N4 C55 C60 C61 10.7(9) C14 N1 C1 C6 25.9(2) C14 N1 C1 C2 -158.19(14) C14 C13 C12 C11 2.5(2) C6 C1 C2 C3 1.1(2) C6 C5 C4 C3 0.3(3) C1 N1 C14 C13 153.81(14) C1 N1 C14 C9 -32.0(2) C1 C6 C7 C8 -12.6(3) C1 C6 C5 C4 -1.2(2) C1 C2 C3 C4 -2.0(3) C13 C14 C9 C8 -178.59(13) C13 C14 C9 C10 2.0(2) C13 C12 C11 C10 -0.4(2) C33 O2 C36 C35 35.18(15) C7 C6 C1 N1 1.5(2) C7 C6 C1 C2 -174.37(14) C7 C6 C5 C4 174.02(15) C7 C8 C9 C14 13.0(3) C7 C8 C9 C10 -167.60(16) C15 N2 C28 C27 170.07(14) C15 N2 C28 C23 -12.5(3) C15 C16 C17 C18 -3.7(2) C15 C20 C19 C18 -0.8(2) C15 C20 C21 C22 -3.0(3) C2 C3 C4 C5 1.2(3) C9 C14 C13 C12 -3.3(2) C9 C8 C7 C6 -3.4(3) C9 C10 C11 C12 -0.8(2) C49 C48 C47 C46 -0.6(3) C49 C54 C53 C52 2.6(2) C49 C50 C51 C52 1.3(3) C36 O2 C33 C34 -42.79(14) C36 C35 C34 C33 -11.39(16) C41 N3 C54 C49 37.1(2) C41 N3 C54 C53 -148.11(14) C41 C42 C43 C44 1.5(3) C41 C46 C45 C44 -0.5(2) C77 O6 C80 C79 2.4(4) C77 O6 C80A C79 -41.5(11) C77 C78 C79 C80 38.6(3) C77 C78 C79 C80A 10.1(9) C34 C35 C36 O2 -13.77(15) C48 C49 C54 N3 -3.1(2) C48 C49 C54 C53 -177.94(14) C48 C49 C50 C51 176.21(15) C48 C47 C46 C41 16.3(3) C48 C47 C46 C45 -165.54(17) C54 N3 C41 C42 146.03(15) C54 N3 C41 C46 -38.2(2) C54 C49 C48 C47 -16.4(3) C54 C49 C50 C51 -0.9(2) C54 C53 C52 C51 -2.2(3) C47 C46 C45 C44 -178.79(16) C42 C41 C46 C47 -179.29(14) C42 C41 C46 C45 2.5(2) C42 C43 C44 C45 0.7(3) C46 C41 C42 C43 -3.1(2) C16 C15 C20 C19 -4.5(2) C16 C15 C20 C21 175.76(14) C16 C17 C18 C19 -2.0(2) C32 O1 C29 C30 36.06(16) C29 O1 C32 C31 -41.24(16) C29 C30 C31 C32 -7.6(2) C68 N4 C55 C56 167.8(8) C68 N4 C55 C60 -15.9(15) C68 C67 C66 C65 -3.9(8) C68 C63 C64 C65 -1.8(6) C68 C63 C62 C61 -2.0(7) C5 C6 C1 N1 176.36(14) C5 C6 C1 C2 0.5(2) C5 C6 C7 C8 172.46(16) C37 O3 C40 C39 -12.29(18) C37 C38 C39 C40 -37.92(19) C78 C79 C80 O6 -25.7(4) C78 C79 C80A O6 18.8(13) C53 C52 C51 C50 0.2(3) C27 C28 C23 C22 176.24(15) C27 C28 C23 C24 -1.4(2) C27 C26 C25 C24 -1.6(3) C43 C44 C45 C46 -1.2(3) C38 C39 C40 O3 31.26(18) C20 C15 C16 C17 6.9(2) C20 C19 C18 C17 4.2(3) C20 C21 C22 C23 1.6(3) C28 N2 C15 C16 -165.53(14) C28 N2 C15 C20 18.7(3) C28 C27 C26 C25 1.8(3) C28 C23 C22 C21 5.2(3) C28 C23 C24 C25 1.7(3) C73 O5 C76 C75 -14.6(2) C73 O5 C76A C75 54.3(4) C73 C74 C75 C76 -38.4(2) C73 C74 C75 C76A 4.8(3) C55 N4 C68 C67 -172.5(8) C55 N4 C68 C63 8.9(16) C55 C56 C57 C58 3.1(6) C55 C60 C59 C58 -1.3(5) C55 C60 C61 C62 -0.5(7) C11 C10 C9 C14 -0.1(2) C11 C10 C9 C8 -179.53(14) C50 C49 C48 C47 166.64(17) C50 C49 C54 N3 173.77(14) C50 C49 C54 C53 -1.1(2) C67 C68 C63 C64 -1.8(7) C67 C68 C63 C62 -178.2(4) C67 C66 C65 C64 0.0(6) C40 O3 C37 C38 -12.23(18) C69 O4 C72 C71 -45.25(17) C69 C70 C71 C72 -14.6(2) C72 O4 C69 C70 35.54(17) C74 C75 C76 O5 32.4(2) C74 C75 C76A O5 -37.3(4) C26 C27 C28 N2 177.55(15) C26 C27 C28 C23 -0.3(2) C26 C25 C24 C23 -0.2(3) C19 C20 C21 C22 177.29(18) C21 C20 C19 C18 178.96(16) C22 C23 C24 C25 -176.12(18) C56 C55 C60 C59 5.6(5) C56 C55 C60 C61 -173.1(4) C63 C68 C67 C66 4.6(8) C63 C64 C65 C66 2.8(5) C24 C23 C22 C21 -177.12(19) C80 O6 C77 C78 22.4(3) C64 C63 C62 C61 -178.5(4) C60 C55 C56 C57 -6.7(6) C60 C61 C62 C63 -1.6(7) C59 C58 C57 C56 1.7(5) C59 C60 C61 C62 -179.3(4) C61 C60 C59 C58 177.5(3) C57 C58 C59 C60 -2.6(5) C62 C63 C64 C65 174.9(3) C76 O5 C73 C74 -9.1(2) C80A O6 C77 C78 48.9(8) C76A O5 C73 C74 -51.5(4) C58A C57A C56A C55A -0.5(15) C61A C60A C59A C58A 176.9(9) C61A C60A C55A C56A -174.2(10) C61A C60A C55A N4A 10(2) C61A C62A C63A C68A 2(3) C61A C62A C63A C64A -177.4(15) C60A C61A C62A C63A -6(3) C60A C55A C56A C57A -3.6(17) C60A C55A N4A Ca2 132.7(13) C60A C55A N4A C68A -18(5) C57A C58A C59A C60A -2.0(14) C59A C58A C57A C56A 3.2(12) C59A C60A C55A C56A 4.7(16) C59A C60A C55A N4A -171(2) C62A C61A C60A C59A -177.5(14) C62A C61A C60A C55A 1(2) C62A C63A C68A N4A -2(3) C62A C63A C68A C67A -174.6(14) C62A C63A C64A C65A 175.2(12) C55A C60A C59A C58A -2.0(16) C55A N4A C68A C63A 12(5) C55A N4A C68A C67A -175(3) C56A C55A N4A Ca2 -43.1(19) C56A C55A N4A C68A 166(3) N4A C55A C56A C57A 172.5(18) N4A C68A C67A C66A -178(2) C63A C68A C67A C66A -4(2) C68A C63A C64A C65A -4.6(19) C68A C67A C66A C65A 2(2) C67A C66A C65A C64A -1.3(19) C66A C65A C64A C63A 2.5(19) C64A C63A C68A N4A 178(2) C64A C63A C68A C67A 5(2)