# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_final _audit_creation_date 2013-11-27 _audit_creation_method ; Olex2 1.2-alpha (compiled 2013.11.15 svn.r2839 for OlexSys, GUI svn.r4715) ; _shelxl_version_number 2013-3 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C33 H28 N2, 2(C2 H6 O)' _chemical_formula_sum 'C37 H40 N2 O2' _chemical_formula_weight 544.71 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' 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' _cell_length_a 11.0885(12) _cell_length_b 29.010(3) _cell_length_c 9.9651(10) _cell_angle_alpha 90 _cell_angle_beta 102.424(3) _cell_angle_gamma 90 _cell_volume 3130.4(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 914 _cell_measurement_temperature 120.0 _cell_measurement_theta_max 26.38 _cell_measurement_theta_min 2.52 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.071 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.894290 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was 0.0307 before and 0.0237 after correction. The Ratio of minimum to maximum transmission is 0.8943. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.156 _exptl_crystal_density_meas . _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1168 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_special_details ; The data collection nominally covered a full sphere of reciprocal space by a combination of 3 sets of \w scans each set at different \f and/or 2\q angles and each scan (60 s exposure) covering -0.300\% degrees in \w. The crystal to detector distance was 4.85 cm. ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0348 _diffrn_reflns_av_unetI/netI 0.0380 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 20707 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.407 _diffrn_reflns_theta_min 1.404 _diffrn_ambient_temperature 120.0 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 5.6 _diffrn_detector_type 'Bruker SMART CCD 6000 area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 40.0 _diffrn_source_power 2.0 _diffrn_source_target MO _diffrn_source_voltage 50.0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4754 _reflns_number_total 6420 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v6.45A (Bruker, 2003)' _computing_data_collection 'SMART v5.625 (Bruker, 2001)' _computing_data_reduction 'SAINT v6.45A (Bruker, 2003)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _refine_diff_density_max 0.576 _refine_diff_density_min -0.298 _refine_diff_density_rms 0.045 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 381 _refine_ls_number_reflns 6420 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0783 _refine_ls_R_factor_gt 0.0523 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+1.5441P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1226 _refine_ls_wR_factor_ref 0.1339 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Secondary CH2 refined with riding coordinates: C2S(H2SA,H2SB), C5S(H5SA,H5SB) 2.b Aromatic/amide H refined with riding coordinates: C7(H7), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16), C18(H18), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35) 2.c Idealised Me refined as rotating group: C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C1S(H1SA,H1SB, H1SC), C4S(H4SA,H4SB,H4SC) 2.d Idealised tetrahedral OH refined as rotating group: O3S(H3S), O6S(H6S) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary ? 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 N1 N 0.48739(14) 0.41572(5) 0.57002(16) 0.0214(3) Uani 1 1 d . . . . . H1 H 0.436(2) 0.4241(7) 0.618(2) 0.032(6) Uiso 1 1 d . . . . . N3 N 0.58007(14) 0.40997(5) 0.39536(15) 0.0220(3) Uani 1 1 d . . . . . C2 C 0.49046(16) 0.43092(6) 0.44188(19) 0.0213(4) Uani 1 1 d . . . . . C4 C 0.63612(16) 0.38022(6) 0.49812(19) 0.0214(4) Uani 1 1 d . . . . . C5 C 0.57825(16) 0.38300(6) 0.60770(19) 0.0217(4) Uani 1 1 d . . . . . C6 C 0.40476(16) 0.46475(6) 0.36482(19) 0.0209(4) Uani 1 1 d . . . . . C7 C 0.31623(18) 0.48679(6) 0.4228(2) 0.0261(4) Uani 1 1 d . . . . . H7 H 0.3120 0.4802 0.5151 0.031 Uiso 1 1 calc R . . . . C8 C 0.23488(18) 0.51796(7) 0.3477(2) 0.0270(4) Uani 1 1 d . . . . . H8 H 0.1755 0.5327 0.3890 0.032 Uiso 1 1 calc R . . . . C9 C 0.23864(17) 0.52808(6) 0.2119(2) 0.0242(4) Uani 1 1 d . . . . . C10 C 0.32681(17) 0.50599(6) 0.1527(2) 0.0256(4) Uani 1 1 d . . . . . H10 H 0.3304 0.5124 0.0602 0.031 Uiso 1 1 calc R . . . . C11 C 0.40842(17) 0.47492(6) 0.22816(19) 0.0236(4) Uani 1 1 d . . . . . H11 H 0.4679 0.4602 0.1870 0.028 Uiso 1 1 calc R . . . . C12 C 0.15245(18) 0.56045(7) 0.1344(2) 0.0275(4) Uani 1 1 d . . . . . C13 C 0.08022(18) 0.58717(7) 0.0693(2) 0.0278(4) Uani 1 1 d . . . . . C14 C -0.00846(17) 0.61674(7) -0.01517(19) 0.0247(4) Uani 1 1 d . . . . . C15 C 0.00539(18) 0.66439(7) -0.0147(2) 0.0275(4) Uani 1 1 d . . . . . H15 H 0.0752 0.6781 0.0436 0.033 Uiso 1 1 calc R . . . . C16 C -0.08161(17) 0.69200(6) -0.0982(2) 0.0264(4) Uani 1 1 d . . . . . H16 H -0.0699 0.7245 -0.0965 0.032 Uiso 1 1 calc R . . . . C17 C -0.18562(16) 0.67338(6) -0.18449(19) 0.0225(4) Uani 1 1 d . . . . . C18 C -0.19805(18) 0.62560(7) -0.1837(2) 0.0307(4) Uani 1 1 d . . . . . H18 H -0.2683 0.6118 -0.2412 0.037 Uiso 1 1 calc R . . . . C19 C -0.11180(18) 0.59768(7) -0.1022(2) 0.0303(4) Uani 1 1 d . . . . . H19 H -0.1228 0.5652 -0.1053 0.036 Uiso 1 1 calc R . . . . C20 C -0.28704(17) 0.70264(7) -0.2737(2) 0.0267(4) Uani 1 1 d . . . . . C21 C -0.2531(2) 0.75367(7) -0.2743(2) 0.0344(5) Uani 1 1 d . . . . . H21A H -0.2384 0.7658 -0.1803 0.052 Uiso 1 1 calc GR . . . . H21B H -0.3210 0.7707 -0.3325 0.052 Uiso 1 1 calc GR . . . . H21C H -0.1782 0.7573 -0.3105 0.052 Uiso 1 1 calc GR . . . . C22 C -0.4040(2) 0.69780(9) -0.2153(3) 0.0441(6) Uani 1 1 d . . . . . H22A H -0.4282 0.6653 -0.2167 0.066 Uiso 1 1 calc GR . . . . H22B H -0.4711 0.7158 -0.2715 0.066 Uiso 1 1 calc GR . . . . H22C H -0.3873 0.7092 -0.1206 0.066 Uiso 1 1 calc GR . . . . C23 C -0.3143(2) 0.68526(8) -0.4226(2) 0.0388(5) Uani 1 1 d . . . . . H23A H -0.2389 0.6868 -0.4587 0.058 Uiso 1 1 calc GR . . . . H23B H -0.3782 0.7046 -0.4789 0.058 Uiso 1 1 calc GR . . . . H23C H -0.3433 0.6533 -0.4254 0.058 Uiso 1 1 calc GR . . . . C24 C 0.74352(17) 0.35301(6) 0.47977(19) 0.0226(4) Uani 1 1 d . . . . . C25 C 0.84228(18) 0.34324(7) 0.5886(2) 0.0294(4) Uani 1 1 d . . . . . H25 H 0.8406 0.3535 0.6787 0.035 Uiso 1 1 calc R . . . . C26 C 0.94330(19) 0.31851(8) 0.5652(2) 0.0369(5) Uani 1 1 d . . . . . H26 H 1.0098 0.3115 0.6399 0.044 Uiso 1 1 calc R . . . . C27 C 0.9478(2) 0.30405(7) 0.4345(2) 0.0365(5) Uani 1 1 d . . . . . H27 H 1.0171 0.2871 0.4196 0.044 Uiso 1 1 calc R . . . . C28 C 0.85166(19) 0.31413(7) 0.3254(2) 0.0326(5) Uani 1 1 d . . . . . H28 H 0.8552 0.3046 0.2352 0.039 Uiso 1 1 calc R . . . . C29 C 0.74962(18) 0.33824(6) 0.3481(2) 0.0266(4) Uani 1 1 d . . . . . H29 H 0.6831 0.3448 0.2729 0.032 Uiso 1 1 calc R . . . . C30 C 0.59428(16) 0.35778(6) 0.73849(19) 0.0225(4) Uani 1 1 d . . . . . C31 C 0.56998(18) 0.37928(7) 0.8551(2) 0.0274(4) Uani 1 1 d . . . . . H31 H 0.5437 0.4105 0.8502 0.033 Uiso 1 1 calc R . . . . C32 C 0.5838(2) 0.35547(7) 0.9778(2) 0.0331(5) Uani 1 1 d . . . . . H32 H 0.5665 0.3705 1.0564 0.040 Uiso 1 1 calc R . . . . C33 C 0.62247(19) 0.31000(7) 0.9870(2) 0.0312(5) Uani 1 1 d . . . . . H33 H 0.6324 0.2939 1.0716 0.037 Uiso 1 1 calc R . . . . C34 C 0.64667(18) 0.28822(7) 0.8719(2) 0.0287(4) Uani 1 1 d . . . . . H34 H 0.6738 0.2571 0.8777 0.034 Uiso 1 1 calc R . . . . C35 C 0.63134(18) 0.31172(6) 0.7485(2) 0.0259(4) Uani 1 1 d . . . . . H35 H 0.6462 0.2963 0.6696 0.031 Uiso 1 1 calc R . . . . C1S C 0.7709(3) 0.62185(10) 0.2301(4) 0.0699(9) Uani 1 1 d . . . . . H1SA H 0.8088 0.6391 0.1652 0.105 Uiso 1 1 calc GR . . . . H1SB H 0.8294 0.6197 0.3189 0.105 Uiso 1 1 calc GR . . . . H1SC H 0.6960 0.6378 0.2419 0.105 Uiso 1 1 calc GR . . . . C2S C 0.7393(3) 0.57599(8) 0.1771(3) 0.0584(8) Uani 1 1 d . . . . . H2SA H 0.6918 0.5783 0.0811 0.070 Uiso 1 1 calc R . . . . H2SB H 0.8162 0.5588 0.1761 0.070 Uiso 1 1 calc R . . . . O3S O 0.66913(14) 0.55113(5) 0.25513(16) 0.0364(4) Uani 1 1 d . . . . . H3S H 0.6796 0.5227 0.2457 0.055 Uiso 1 1 calc GR . . . . C4S C 0.9204(3) 0.45031(11) 0.3579(3) 0.0594(7) Uani 1 1 d . . . . . H4SA H 1.0034 0.4417 0.3475 0.089 Uiso 1 1 calc GR . . . . H4SB H 0.8949 0.4298 0.4250 0.089 Uiso 1 1 calc GR . . . . H4SC H 0.9212 0.4823 0.3901 0.089 Uiso 1 1 calc GR . . . . C5S C 0.8327(2) 0.44599(8) 0.2240(3) 0.0396(5) Uani 1 1 d . . . . . H5SA H 0.8631 0.4648 0.1553 0.047 Uiso 1 1 calc R . . . . H5SB H 0.8310 0.4134 0.1938 0.047 Uiso 1 1 calc R . . . . O6S O 0.70994(14) 0.46006(5) 0.22651(17) 0.0380(4) Uani 1 1 d . . . . . H6S H 0.6793 0.4416 0.2749 0.057 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0216(8) 0.0207(8) 0.0227(8) -0.0008(6) 0.0066(7) 0.0006(6) N3 0.0224(8) 0.0208(7) 0.0229(8) -0.0004(6) 0.0048(6) 0.0013(6) C2 0.0224(9) 0.0190(8) 0.0224(9) -0.0015(7) 0.0049(7) -0.0011(7) C4 0.0214(9) 0.0207(9) 0.0210(9) -0.0004(7) 0.0024(7) -0.0004(7) C5 0.0217(9) 0.0185(9) 0.0244(10) -0.0016(7) 0.0039(8) -0.0001(7) C6 0.0192(9) 0.0184(8) 0.0240(9) -0.0002(7) 0.0026(7) -0.0018(7) C7 0.0284(10) 0.0266(10) 0.0239(10) 0.0012(8) 0.0069(8) 0.0024(8) C8 0.0253(10) 0.0269(10) 0.0302(11) -0.0002(8) 0.0087(8) 0.0054(8) C9 0.0229(9) 0.0205(9) 0.0274(10) 0.0000(8) 0.0012(8) -0.0013(7) C10 0.0262(10) 0.0269(10) 0.0233(10) 0.0014(8) 0.0043(8) 0.0005(8) C11 0.0233(9) 0.0226(9) 0.0255(10) -0.0020(8) 0.0068(8) 0.0013(7) C12 0.0263(10) 0.0275(10) 0.0285(10) -0.0011(8) 0.0054(8) 0.0011(8) C13 0.0265(10) 0.0308(10) 0.0266(10) -0.0005(9) 0.0072(8) 0.0026(8) C14 0.0207(9) 0.0304(10) 0.0239(10) 0.0016(8) 0.0068(8) 0.0050(8) C15 0.0226(9) 0.0308(10) 0.0266(10) -0.0007(8) -0.0002(8) -0.0025(8) C16 0.0258(10) 0.0226(9) 0.0295(10) 0.0004(8) 0.0032(8) -0.0023(8) C17 0.0198(9) 0.0263(9) 0.0214(9) -0.0007(8) 0.0047(7) -0.0001(7) C18 0.0260(10) 0.0301(10) 0.0319(11) -0.0028(9) -0.0031(9) -0.0039(8) C19 0.0309(11) 0.0233(10) 0.0352(11) -0.0001(9) 0.0036(9) 0.0007(8) C20 0.0213(9) 0.0276(10) 0.0295(11) 0.0033(8) 0.0022(8) 0.0010(8) C21 0.0335(11) 0.0288(10) 0.0379(12) 0.0029(9) 0.0012(9) 0.0033(9) C22 0.0242(11) 0.0512(14) 0.0580(16) 0.0133(12) 0.0116(11) 0.0095(10) C23 0.0410(12) 0.0400(12) 0.0290(11) 0.0023(10) -0.0073(10) -0.0064(10) C24 0.0224(9) 0.0200(9) 0.0262(10) 0.0022(8) 0.0066(8) -0.0006(7) C25 0.0272(10) 0.0329(11) 0.0273(10) 0.0016(9) 0.0042(8) 0.0017(8) C26 0.0243(10) 0.0431(12) 0.0405(13) 0.0061(10) 0.0010(9) 0.0068(9) C27 0.0273(11) 0.0376(12) 0.0476(14) 0.0053(10) 0.0150(10) 0.0119(9) C28 0.0328(11) 0.0338(11) 0.0344(11) 0.0011(9) 0.0143(9) 0.0052(9) C29 0.0258(10) 0.0273(10) 0.0271(10) 0.0014(8) 0.0065(8) 0.0028(8) C30 0.0196(9) 0.0240(9) 0.0234(9) 0.0004(8) 0.0036(7) -0.0023(7) C31 0.0320(11) 0.0235(9) 0.0277(10) 0.0013(8) 0.0089(9) 0.0015(8) C32 0.0408(12) 0.0345(11) 0.0258(11) 0.0011(9) 0.0111(9) 0.0017(9) C33 0.0344(11) 0.0317(10) 0.0265(10) 0.0075(9) 0.0048(9) -0.0025(9) C34 0.0287(10) 0.0222(9) 0.0339(11) 0.0031(8) 0.0038(9) -0.0015(8) C35 0.0274(10) 0.0236(9) 0.0266(10) -0.0017(8) 0.0056(8) -0.0021(8) C1S 0.076(2) 0.0515(16) 0.097(2) -0.0179(16) 0.0507(19) -0.0231(15) C2S 0.0747(19) 0.0391(13) 0.079(2) -0.0006(13) 0.0562(17) -0.0080(13) O3S 0.0456(9) 0.0272(7) 0.0440(9) 0.0022(7) 0.0262(7) 0.0022(7) C4S 0.0541(16) 0.078(2) 0.0498(16) -0.0071(15) 0.0206(13) -0.0128(15) C5S 0.0388(12) 0.0345(11) 0.0512(14) -0.0006(10) 0.0226(11) 0.0012(10) O6S 0.0403(9) 0.0293(8) 0.0520(10) 0.0091(7) 0.0269(8) 0.0052(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C2 1.358(2) . ? N1 C5 1.376(2) . ? N3 C2 1.330(2) . ? N3 C4 1.381(2) . ? C2 C6 1.463(3) . ? C4 C5 1.383(3) . ? C4 C24 1.473(2) . ? C5 C30 1.472(3) . ? C6 C7 1.397(3) . ? C6 C11 1.403(3) . ? C7 C8 1.379(3) . ? C8 C9 1.395(3) . ? C9 C10 1.401(3) . ? C9 C12 1.440(3) . ? C10 C11 1.380(3) . ? C12 C13 1.199(3) . ? C13 C14 1.434(3) . ? C14 C15 1.391(3) . ? C14 C19 1.394(3) . ? C15 C16 1.386(3) . ? C16 C17 1.391(3) . ? C17 C18 1.393(3) . ? C17 C20 1.531(3) . ? C18 C19 1.377(3) . ? C20 C21 1.528(3) . ? C20 C22 1.538(3) . ? C20 C23 1.535(3) . ? C24 C25 1.395(3) . ? C24 C29 1.396(3) . ? C25 C26 1.391(3) . ? C26 C27 1.379(3) . ? C27 C28 1.381(3) . ? C28 C29 1.389(3) . ? C30 C31 1.395(3) . ? C30 C35 1.395(3) . ? C31 C32 1.384(3) . ? C32 C33 1.384(3) . ? C33 C34 1.385(3) . ? C34 C35 1.384(3) . ? C1S C2S 1.446(4) . ? C2S O3S 1.411(3) . ? C4S C5S 1.478(4) . ? C5S O6S 1.427(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 N1 C5 108.39(15) . . ? C2 N3 C4 106.14(15) . . ? N1 C2 C6 124.50(16) . . ? N3 C2 N1 110.54(16) . . ? N3 C2 C6 124.94(16) . . ? N3 C4 C5 109.75(15) . . ? N3 C4 C24 119.35(16) . . ? C5 C4 C24 130.87(17) . . ? N1 C5 C4 105.17(16) . . ? N1 C5 C30 121.75(16) . . ? C4 C5 C30 133.02(17) . . ? C7 C6 C2 121.64(17) . . ? C7 C6 C11 118.37(17) . . ? C11 C6 C2 119.97(16) . . ? C8 C7 C6 120.78(18) . . ? C7 C8 C9 120.80(17) . . ? C8 C9 C10 118.80(17) . . ? C8 C9 C12 120.18(17) . . ? C10 C9 C12 121.02(17) . . ? C11 C10 C9 120.32(18) . . ? C10 C11 C6 120.93(17) . . ? C13 C12 C9 179.5(2) . . ? C12 C13 C14 176.2(2) . . ? C15 C14 C13 122.09(18) . . ? C15 C14 C19 118.14(18) . . ? C19 C14 C13 119.76(18) . . ? C16 C15 C14 120.69(18) . . ? C15 C16 C17 121.62(18) . . ? C16 C17 C18 116.93(18) . . ? C16 C17 C20 123.44(17) . . ? C18 C17 C20 119.59(17) . . ? C19 C18 C17 122.11(19) . . ? C18 C19 C14 120.49(18) . . ? C17 C20 C22 107.68(16) . . ? C17 C20 C23 110.27(16) . . ? C21 C20 C17 112.88(16) . . ? C21 C20 C22 108.57(17) . . ? C21 C20 C23 108.18(17) . . ? C23 C20 C22 109.19(18) . . ? C25 C24 C4 122.21(17) . . ? C25 C24 C29 118.70(17) . . ? C29 C24 C4 119.03(17) . . ? C26 C25 C24 120.00(19) . . ? C27 C26 C25 120.6(2) . . ? C26 C27 C28 120.02(19) . . ? C27 C28 C29 119.8(2) . . ? C28 C29 C24 120.86(19) . . ? C31 C30 C5 120.48(16) . . ? C35 C30 C5 121.15(17) . . ? C35 C30 C31 118.36(17) . . ? C32 C31 C30 120.56(18) . . ? C31 C32 C33 120.52(19) . . ? C32 C33 C34 119.51(19) . . ? C35 C34 C33 120.14(18) . . ? C34 C35 C30 120.89(18) . . ? O3S C2S C1S 112.8(2) . . ? O6S C5S C4S 113.9(2) . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C2 C6 C7 4.5(3) . . . . ? N1 C2 C6 C11 -173.99(17) . . . . ? N1 C5 C30 C31 -33.8(3) . . . . ? N1 C5 C30 C35 144.82(18) . . . . ? N3 C2 C6 C7 -177.21(18) . . . . ? N3 C2 C6 C11 4.3(3) . . . . ? N3 C4 C5 N1 -1.1(2) . . . . ? N3 C4 C5 C30 175.98(18) . . . . ? N3 C4 C24 C25 143.85(18) . . . . ? N3 C4 C24 C29 -33.1(2) . . . . ? C2 N1 C5 C4 1.09(19) . . . . ? C2 N1 C5 C30 -176.38(16) . . . . ? C2 N3 C4 C5 0.6(2) . . . . ? C2 N3 C4 C24 -177.55(16) . . . . ? C2 C6 C7 C8 -178.86(18) . . . . ? C2 C6 C11 C10 178.65(17) . . . . ? C4 N3 C2 N1 0.1(2) . . . . ? C4 N3 C2 C6 -178.44(17) . . . . ? C4 C5 C30 C31 149.6(2) . . . . ? C4 C5 C30 C35 -31.8(3) . . . . ? C4 C24 C25 C26 -178.13(19) . . . . ? C4 C24 C29 C28 177.34(17) . . . . ? C5 N1 C2 N3 -0.7(2) . . . . ? C5 N1 C2 C6 177.77(16) . . . . ? C5 C4 C24 C25 -33.9(3) . . . . ? C5 C4 C24 C29 149.1(2) . . . . ? C5 C30 C31 C32 179.33(18) . . . . ? C5 C30 C35 C34 179.78(18) . . . . ? C6 C7 C8 C9 0.3(3) . . . . ? C7 C6 C11 C10 0.1(3) . . . . ? C7 C8 C9 C10 0.0(3) . . . . ? C7 C8 C9 C12 179.52(18) . . . . ? C8 C9 C10 C11 -0.2(3) . . . . ? C9 C10 C11 C6 0.2(3) . . . . ? C11 C6 C7 C8 -0.3(3) . . . . ? C12 C9 C10 C11 -179.75(18) . . . . ? C13 C14 C15 C16 179.60(18) . . . . ? C13 C14 C19 C18 179.78(18) . . . . ? C14 C15 C16 C17 0.4(3) . . . . ? C15 C14 C19 C18 -0.8(3) . . . . ? C15 C16 C17 C18 -0.4(3) . . . . ? C15 C16 C17 C20 177.15(17) . . . . ? C16 C17 C18 C19 -0.3(3) . . . . ? C16 C17 C20 C21 8.5(3) . . . . ? C16 C17 C20 C22 -111.3(2) . . . . ? C16 C17 C20 C23 129.63(19) . . . . ? C17 C18 C19 C14 0.9(3) . . . . ? C18 C17 C20 C21 -174.06(18) . . . . ? C18 C17 C20 C22 66.1(2) . . . . ? C18 C17 C20 C23 -52.9(2) . . . . ? C19 C14 C15 C16 0.2(3) . . . . ? C20 C17 C18 C19 -177.86(18) . . . . ? C24 C4 C5 N1 176.86(18) . . . . ? C24 C4 C5 C30 -6.1(3) . . . . ? C24 C25 C26 C27 1.0(3) . . . . ? C25 C24 C29 C28 0.3(3) . . . . ? C25 C26 C27 C28 0.1(3) . . . . ? C26 C27 C28 C29 -1.0(3) . . . . ? C27 C28 C29 C24 0.8(3) . . . . ? C29 C24 C25 C26 -1.1(3) . . . . ? C30 C31 C32 C33 0.3(3) . . . . ? C31 C30 C35 C34 -1.6(3) . . . . ? C31 C32 C33 C34 -0.4(3) . . . . ? C32 C33 C34 C35 -0.5(3) . . . . ? C33 C34 C35 C30 1.5(3) . . . . ? C35 C30 C31 C32 0.7(3) . . . . ? _shelx_res_file ; TITL final in P21/c #14 CELL 0.71073 11.0885 29.0096 9.9651 90 102.424 90 ZERR 4 0.0012 0.003 0.001 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 148 160 8 8 L.S. 4 0 0 PLAN 20 TEMP -153.15 REM reset to P21/c #14 BOND fmap 2 acta MORE -1 CONF REM /media/datastore/bob_xtal_data/cmr6/work/final.hkl WGHT 0.057100 1.544100 FVAR 0.35033 N1 3 0.487389 0.415716 0.570025 11.00000 0.02163 0.02070 = 0.02267 -0.00080 0.00664 0.00062 H1 2 0.436464 0.424080 0.618420 11.00000 0.03165 N3 3 0.580066 0.409974 0.395363 11.00000 0.02237 0.02079 = 0.02290 -0.00035 0.00478 0.00133 C2 1 0.490457 0.430922 0.441885 11.00000 0.02243 0.01896 = 0.02239 -0.00146 0.00485 -0.00105 C4 1 0.636119 0.380223 0.498115 11.00000 0.02142 0.02073 = 0.02103 -0.00042 0.00245 -0.00038 C5 1 0.578252 0.383003 0.607698 11.00000 0.02170 0.01849 = 0.02444 -0.00159 0.00394 -0.00007 C6 1 0.404761 0.464748 0.364817 11.00000 0.01925 0.01838 = 0.02402 -0.00022 0.00264 -0.00183 C7 1 0.316230 0.486786 0.422812 11.00000 0.02845 0.02660 = 0.02392 0.00117 0.00693 0.00240 AFIX 43 H7 2 0.312012 0.480218 0.515085 11.00000 -1.20000 AFIX 0 C8 1 0.234876 0.517963 0.347730 11.00000 0.02528 0.02689 = 0.03021 -0.00016 0.00874 0.00536 AFIX 43 H8 2 0.175542 0.532733 0.389043 11.00000 -1.20000 AFIX 0 C9 1 0.238642 0.528077 0.211869 11.00000 0.02285 0.02053 = 0.02742 0.00001 0.00118 -0.00134 C10 1 0.326807 0.505987 0.152712 11.00000 0.02621 0.02694 = 0.02327 0.00142 0.00430 0.00051 AFIX 43 H10 2 0.330424 0.512425 0.060188 11.00000 -1.20000 AFIX 0 C11 1 0.408425 0.474923 0.228157 11.00000 0.02327 0.02261 = 0.02555 -0.00203 0.00677 0.00126 AFIX 43 H11 2 0.467939 0.460220 0.186964 11.00000 -1.20000 AFIX 0 C12 1 0.152452 0.560451 0.134376 11.00000 0.02630 0.02746 = 0.02854 -0.00115 0.00536 0.00112 C13 1 0.080222 0.587166 0.069347 11.00000 0.02652 0.03079 = 0.02665 -0.00049 0.00722 0.00259 C14 1 -0.008460 0.616735 -0.015170 11.00000 0.02068 0.03040 = 0.02393 0.00158 0.00682 0.00500 C15 1 0.005390 0.664388 -0.014674 11.00000 0.02256 0.03083 = 0.02660 -0.00071 -0.00019 -0.00251 AFIX 43 H15 2 0.075235 0.678149 0.043554 11.00000 -1.20000 AFIX 0 C16 1 -0.081609 0.692003 -0.098212 11.00000 0.02575 0.02263 = 0.02948 0.00040 0.00317 -0.00228 AFIX 43 H16 2 -0.069931 0.724457 -0.096520 11.00000 -1.20000 AFIX 0 C17 1 -0.185625 0.673375 -0.184491 11.00000 0.01983 0.02631 = 0.02139 -0.00072 0.00475 -0.00015 C18 1 -0.198050 0.625600 -0.183705 11.00000 0.02597 0.03011 = 0.03186 -0.00282 -0.00311 -0.00385 AFIX 43 H18 2 -0.268286 0.611838 -0.241239 11.00000 -1.20000 AFIX 0 C19 1 -0.111803 0.597681 -0.102215 11.00000 0.03088 0.02328 = 0.03519 -0.00006 0.00361 0.00074 AFIX 43 H19 2 -0.122803 0.565192 -0.105332 11.00000 -1.20000 AFIX 0 C20 1 -0.287039 0.702644 -0.273678 11.00000 0.02134 0.02759 = 0.02955 0.00334 0.00220 0.00097 C21 1 -0.253119 0.753669 -0.274289 11.00000 0.03346 0.02876 = 0.03789 0.00287 0.00116 0.00332 AFIX 137 H21A 2 -0.238398 0.765752 -0.180332 11.00000 -1.50000 H21B 2 -0.321031 0.770734 -0.332466 11.00000 -1.50000 H21C 2 -0.178166 0.757254 -0.310462 11.00000 -1.50000 AFIX 0 C22 1 -0.404014 0.697805 -0.215327 11.00000 0.02419 0.05123 = 0.05802 0.01328 0.01162 0.00948 AFIX 137 H22A 2 -0.428200 0.665288 -0.216668 11.00000 -1.50000 H22B 2 -0.471087 0.715807 -0.271543 11.00000 -1.50000 H22C 2 -0.387302 0.709237 -0.120584 11.00000 -1.50000 AFIX 0 C23 1 -0.314336 0.685262 -0.422610 11.00000 0.04095 0.03995 = 0.02896 0.00231 -0.00726 -0.00645 AFIX 137 H23A 2 -0.238887 0.686800 -0.458671 11.00000 -1.50000 H23B 2 -0.378247 0.704597 -0.478897 11.00000 -1.50000 H23C 2 -0.343305 0.653290 -0.425366 11.00000 -1.50000 AFIX 0 C24 1 0.743523 0.353006 0.479766 11.00000 0.02240 0.01997 = 0.02617 0.00219 0.00658 -0.00061 C25 1 0.842278 0.343241 0.588613 11.00000 0.02718 0.03294 = 0.02734 0.00162 0.00423 0.00175 AFIX 43 H25 2 0.840585 0.353473 0.678749 11.00000 -1.20000 AFIX 0 C26 1 0.943296 0.318512 0.565196 11.00000 0.02429 0.04313 = 0.04053 0.00608 0.00096 0.00680 AFIX 43 H26 2 1.009767 0.311528 0.639910 11.00000 -1.20000 AFIX 0 C27 1 0.947819 0.304047 0.434542 11.00000 0.02728 0.03758 = 0.04763 0.00529 0.01498 0.01195 AFIX 43 H27 2 1.017131 0.287141 0.419620 11.00000 -1.20000 AFIX 0 C28 1 0.851657 0.314126 0.325427 11.00000 0.03278 0.03376 = 0.03441 0.00105 0.01427 0.00520 AFIX 43 H28 2 0.855245 0.304602 0.235157 11.00000 -1.20000 AFIX 0 C29 1 0.749623 0.338242 0.348054 11.00000 0.02585 0.02730 = 0.02708 0.00138 0.00652 0.00275 AFIX 43 H29 2 0.683136 0.344771 0.272917 11.00000 -1.20000 AFIX 0 C30 1 0.594278 0.357781 0.738490 11.00000 0.01963 0.02403 = 0.02336 0.00042 0.00363 -0.00230 C31 1 0.569978 0.379283 0.855121 11.00000 0.03202 0.02350 = 0.02766 0.00126 0.00887 0.00149 AFIX 43 H31 2 0.543746 0.410529 0.850247 11.00000 -1.20000 AFIX 0 C32 1 0.583771 0.355471 0.977844 11.00000 0.04084 0.03454 = 0.02577 0.00109 0.01106 0.00166 AFIX 43 H32 2 0.566535 0.370456 1.056390 11.00000 -1.20000 AFIX 0 C33 1 0.622473 0.310004 0.987036 11.00000 0.03443 0.03169 = 0.02654 0.00747 0.00479 -0.00248 AFIX 43 H33 2 0.632374 0.293854 1.071638 11.00000 -1.20000 AFIX 0 C34 1 0.646668 0.288217 0.871944 11.00000 0.02867 0.02218 = 0.03389 0.00305 0.00385 -0.00149 AFIX 43 H34 2 0.673841 0.257081 0.877728 11.00000 -1.20000 AFIX 0 C35 1 0.631338 0.311717 0.748544 11.00000 0.02739 0.02362 = 0.02663 -0.00168 0.00560 -0.00214 AFIX 43 H35 2 0.646250 0.296273 0.669624 11.00000 -1.20000 AFIX 0 C1S 1 0.770926 0.621845 0.230061 11.00000 0.07568 0.05151 = 0.09709 -0.01786 0.05071 -0.02309 AFIX 137 H1SA 2 0.808828 0.639075 0.165247 11.00000 -1.50000 H1SB 2 0.829359 0.619728 0.318892 11.00000 -1.50000 H1SC 2 0.696029 0.637807 0.241935 11.00000 -1.50000 AFIX 0 C2S 1 0.739288 0.575990 0.177094 11.00000 0.07466 0.03913 = 0.07920 -0.00056 0.05615 -0.00801 AFIX 23 H2SA 2 0.691776 0.578350 0.081121 11.00000 -1.20000 H2SB 2 0.816178 0.558774 0.176097 11.00000 -1.20000 AFIX 0 O3S 4 0.669131 0.551131 0.255127 11.00000 0.04560 0.02721 = 0.04396 0.00220 0.02616 0.00220 AFIX 147 H3S 2 0.679606 0.522737 0.245653 11.00000 -1.50000 AFIX 0 C4S 1 0.920447 0.450311 0.357933 11.00000 0.05414 0.07834 = 0.04984 -0.00711 0.02059 -0.01279 AFIX 137 H4SA 2 1.003413 0.441708 0.347532 11.00000 -1.50000 H4SB 2 0.894899 0.429839 0.424954 11.00000 -1.50000 H4SC 2 0.921197 0.482253 0.390112 11.00000 -1.50000 AFIX 0 C5S 1 0.832736 0.445986 0.224030 11.00000 0.03883 0.03449 = 0.05119 -0.00061 0.02257 0.00124 AFIX 23 H5SA 2 0.863105 0.464830 0.155330 11.00000 -1.20000 H5SB 2 0.830985 0.413441 0.193786 11.00000 -1.20000 AFIX 0 O6S 4 0.709943 0.460058 0.226506 11.00000 0.04027 0.02932 = 0.05204 0.00909 0.02686 0.00523 AFIX 147 H6S 2 0.679269 0.441598 0.274900 11.00000 -1.50000 AFIX 0 HKLF 4 REM final in P21/c #14 REM R1 = 0.0523 for 4754 Fo > 4sig(Fo) and 0.0783 for all 6420 data REM 381 parameters refined using 0 restraints END WGHT 0.0571 1.5441 REM Highest difference peak 0.576, deepest hole -0.298, 1-sigma level 0.045 Q1 1 0.9261 0.4833 0.2611 11.00000 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15 0 3.69 1.50 0 15 1 5.60 1.41 0 -15 1 3.42 1.41 0 15 -1 3.24 1.45 0 -15 -1 5.50 1.62 0 -15 -2 51.43 2.36 0 15 2 47.99 2.13 0 15 2 48.78 1.68 0 -15 2 47.74 1.91 0 15 -2 50.39 2.21 0 15 3 138.26 3.70 0 -15 3 142.70 3.36 0 15 3 141.34 3.26 0 15 -3 142.22 3.92 0 -15 -3 143.43 4.09 0 15 4 18.41 1.37 0 -15 -4 18.38 2.00 0 15 -4 19.55 1.96 0 -15 4 16.92 1.32 0 -15 5 78.74 2.13 0 15 -5 75.41 3.10 0 -15 -5 79.67 3.33 0 15 5 75.46 2.48 0 15 -6 15.40 2.35 0 -15 -6 11.89 2.36 0 -15 -7 147.21 4.84 0 15 -7 149.76 4.72 0 15 -8 4.55 2.21 0 -15 -8 7.75 2.38 0 -15 -9 7.53 2.43 0 15 -9 5.17 2.43 0 -15 -10 1.51 2.54 0 15 -10 1.34 2.43 0 -15 -11 -2.21 2.62 0 15 -11 -1.32 2.56 0 16 0 261.40 5.82 0 -16 0 264.42 5.91 0 16 1 56.88 2.27 0 -16 -1 62.78 2.51 0 16 -1 61.37 2.41 0 -16 1 59.70 2.27 0 16 -2 11.84 1.64 0 -16 -2 11.98 1.81 0 16 2 13.64 1.61 0 16 2 13.10 1.22 0 -16 2 14.03 1.54 0 16 -3 0.51 1.56 0 -16 -3 3.09 1.79 0 -16 3 -0.93 1.24 0 16 3 -0.36 1.03 0 16 3 -0.87 1.33 0 -16 4 43.88 1.76 0 16 -4 48.37 2.44 0 16 4 45.93 1.82 0 -16 -4 45.60 2.51 0 16 5 90.62 2.71 0 16 -5 90.99 3.44 0 -16 5 93.72 2.43 0 -16 -5 90.82 3.51 0 16 -6 12.27 2.27 0 -16 -6 19.00 2.38 0 -16 -7 68.50 3.53 0 16 -7 67.19 3.38 0 -16 -8 0.77 2.44 0 16 -8 1.49 2.24 0 -16 -9 14.84 2.72 0 16 -9 13.55 2.68 0 16 -10 1.26 2.52 0 -16 -10 0.17 2.54 0 -17 0 5.27 1.57 0 17 0 7.70 1.54 0 17 1 29.97 1.85 0 -17 1 30.58 1.93 0 17 -1 28.90 1.96 0 -17 -1 27.52 2.03 0 17 2 39.53 2.10 0 17 -2 44.15 2.21 0 17 2 43.72 1.63 0 -17 -2 46.02 2.37 0 -17 2 44.87 2.01 0 17 3 42.71 2.15 0 17 3 40.67 1.67 0 17 -3 46.30 2.36 0 -17 -3 39.21 2.50 0 -17 3 42.31 1.86 0 -17 -4 31.27 2.36 0 17 -4 32.95 2.30 0 17 4 30.22 1.60 0 -17 4 32.55 1.66 0 -17 5 3.60 1.23 0 -17 -5 1.45 2.23 0 17 5 3.34 1.40 0 17 -5 1.34 1.94 0 -17 -6 121.34 4.35 0 17 -6 112.84 4.12 0 17 -7 33.29 2.81 0 -17 -7 33.27 2.84 0 -17 -8 9.80 2.50 0 17 -8 11.90 2.41 0 17 -9 -0.13 2.31 0 -17 -9 3.99 2.47 0 17 -10 1.36 2.53 0 -17 -10 -1.41 2.61 0 18 0 311.08 6.78 0 -18 0 307.97 6.83 0 -18 -1 186.26 4.83 0 18 1 182.39 4.64 0 18 -1 192.40 4.76 0 -18 1 197.82 4.68 0 18 2 3.55 1.58 0 18 -2 3.03 1.61 0 -18 2 3.21 1.58 0 -18 -2 3.94 1.78 0 18 2 5.80 1.10 0 18 3 19.71 1.89 0 18 3 16.35 1.34 0 -18 -3 19.05 2.20 0 -18 3 20.36 1.69 0 18 -3 18.37 1.97 0 18 4 54.99 2.01 0 18 4 60.42 2.61 0 18 -4 59.05 2.79 0 -18 4 55.59 2.07 0 -18 -4 60.00 3.02 0 18 -5 40.98 2.69 0 -18 5 39.76 1.76 0 18 5 37.61 1.86 0 -18 -5 38.39 2.84 0 18 -6 130.19 4.31 0 -18 -6 129.09 4.46 0 18 -7 25.57 2.75 0 -18 -7 26.25 2.77 0 -18 -8 18.13 2.81 0 18 -8 21.79 2.74 0 18 -9 62.90 3.58 0 -18 -9 61.96 3.70 0 18 -10 -0.76 2.37 0 -18 -10 -0.71 2.54 0 19 0 6.15 1.62 0 -19 0 2.74 1.63 0 -19 -1 35.58 2.24 0 19 1 36.04 2.14 0 -19 1 37.13 2.11 0 19 -1 31.14 2.12 0 19 2 2.99 1.56 0 19 2 3.05 1.11 0 19 -2 2.89 1.71 0 -19 -2 3.29 1.88 0 -19 2 3.45 1.66 0 -19 -3 11.61 2.17 0 -19 3 12.24 1.62 0 19 -3 8.98 1.88 0 19 3 10.80 1.81 0 19 3 13.83 1.33 0 -19 -4 3.09 2.14 0 19 -4 4.71 1.94 0 -19 4 3.27 1.48 0 19 4 4.70 1.80 0 19 4 3.92 1.32 0 19 -5 53.76 3.05 0 -19 5 60.90 2.13 0 -19 -5 56.26 3.27 0 19 5 58.16 2.24 0 -19 -6 20.07 2.62 0 19 -6 17.20 2.42 0 19 -7 10.97 2.45 0 -19 -7 10.82 2.43 0 19 -8 14.28 2.54 0 -19 -8 10.72 2.63 0 -19 -9 10.61 2.70 0 19 -9 12.50 2.62 0 19 -10 14.89 2.83 0 -19 -10 9.91 2.77 0 20 0 6.04 1.78 0 -20 0 7.31 1.74 0 20 -1 29.72 2.23 0 -20 1 28.89 2.06 0 -20 -1 29.47 2.22 0 20 1 29.52 2.04 0 20 -2 8.03 1.88 0 20 2 11.07 1.24 0 20 2 8.88 1.82 0 -20 2 9.10 1.73 0 -20 -2 10.74 2.05 0 -20 -3 39.42 2.67 0 20 -3 43.25 2.50 0 20 3 43.16 2.41 0 -20 3 41.67 2.11 0 20 3 37.82 1.74 0 -20 4 20.11 1.77 0 20 4 15.98 1.51 0 -20 -4 15.15 2.48 0 20 4 21.30 2.14 0 20 -4 20.28 2.37 0 -20 5 275.16 5.75 0 20 5 267.72 5.82 0 20 -5 272.03 6.76 0 -20 -5 269.95 7.05 0 -20 -6 72.17 3.59 0 20 -6 77.93 3.49 0 -20 -7 43.49 3.13 0 20 -7 40.05 2.89 0 20 -8 45.17 3.18 0 -20 -8 43.31 3.33 0 -20 -9 -2.26 2.56 0 20 -9 3.64 2.51 0 20 -10 4.55 2.68 0 -20 -10 0.22 2.61 0 21 0 3.24 1.74 0 -21 0 0.25 1.73 0 21 1 0.31 1.64 0 21 -1 5.93 1.86 0 -21 1 3.35 1.75 0 -21 -1 0.19 1.91 0 21 -2 5.74 1.92 0 21 2 5.73 1.21 0 -21 2 7.76 1.78 0 -21 -2 5.92 2.14 0 21 2 6.49 1.83 0 21 3 26.79 1.64 0 21 3 31.22 2.16 0 21 -3 27.63 2.35 0 -21 3 30.57 2.05 0 -21 -3 33.51 2.64 0 -21 4 -0.12 1.63 0 -21 -4 2.46 2.28 0 21 -4 -0.07 2.01 0 21 4 -0.52 1.84 0 21 4 -0.44 1.35 0 -21 -5 33.19 2.88 0 21 -5 32.46 2.66 0 21 5 31.58 1.81 0 -21 5 31.06 1.82 0 21 -6 28.34 2.61 0 -21 -6 28.26 2.80 0 21 -7 1.21 2.25 0 -21 -7 7.15 2.47 0 21 -8 4.18 2.28 0 -21 -8 2.86 2.63 0 -21 -9 1.66 2.61 0 21 -9 0.01 2.49 0 22 0 12.34 2.02 0 -22 0 13.42 1.97 0 -22 1 3.69 1.92 0 -22 -1 6.75 2.02 0 22 -1 5.01 2.06 0 22 1 4.94 1.87 0 22 -2 -1.84 1.86 0 22 2 0.73 1.20 0 22 2 2.42 1.73 0 -22 -2 4.32 2.09 0 -22 2 0.31 1.77 0 -22 -3 135.61 4.54 0 22 3 144.27 4.21 0 22 -3 139.20 4.37 0 -22 3 145.04 3.93 0 22 3 140.11 3.44 0 22 4 2.15 1.91 0 22 4 2.15 1.35 0 22 -4 3.11 2.04 0 -22 4 2.12 1.69 0 -22 -4 1.74 2.30 0 22 5 7.58 1.44 0 22 -5 8.60 2.19 0 -22 -5 6.46 2.36 0 22 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2.66 1.82 2 4 -8 3.92 1.82 2 4 -7 7.39 1.70 2 -4 -7 1.65 1.49 2 4 -7 6.67 1.65 2 -4 -7 3.85 1.93 2 4 -6 19.93 1.60 2 4 -6 20.66 1.70 2 -4 -6 19.92 2.03 2 4 -5 110.15 2.96 2 -4 -5 114.45 3.35 2 4 -5 112.87 3.05 -2 4 5 109.40 3.21 2 -4 -4 42.38 2.15 -2 4 4 42.89 1.99 2 4 -4 45.42 1.79 2 4 -4 46.00 1.86 2 -4 -3 0.57 0.76 2 -4 -3 0.40 1.35 2 4 -3 -0.07 1.32 -2 -4 2 89.55 2.39 -2 4 2 85.11 2.49 2 4 -2 90.42 2.42 -2 4 2 85.52 1.89 2 4 -2 87.05 2.13 2 -4 -2 83.45 2.45 2 -4 -2 88.75 1.89 2 -4 -1 3814.23 75.95 2 4 -1 3700.46 76.27 -2 -4 1 3839.01 73.19 2 4 -1 3691.46 74.02 -2 4 1 3644.84 72.20 2 4 0 1210.74 25.25 2 -4 0 1234.31 25.45 2 4 0 1215.27 25.08 -2 4 0 1262.60 24.42 -2 -4 0 1218.01 24.36 2 -4 1 94.65 2.22 -2 4 -1 98.71 2.48 -2 4 -1 95.78 2.20 -2 -4 -1 99.70 2.58 -2 -4 -2 4.67 1.22 -2 4 -2 2.04 1.33 -2 -4 -3 8.45 1.37 -2 4 -3 3.79 1.44 -2 -4 -4 85.70 2.64 -2 4 -4 84.89 2.83 -2 4 -4 79.33 2.02 2 -4 4 81.70 2.00 -2 -4 -5 13.93 1.66 -2 4 -5 17.55 1.20 -2 4 -5 14.28 1.83 -2 -4 -6 32.11 2.09 -2 4 -6 30.38 1.53 -2 4 -6 30.82 2.25 -2 4 -7 53.76 2.06 -2 4 -7 59.09 2.98 -2 -4 -7 56.59 2.73 -2 4 -8 24.00 2.60 -2 4 -8 23.79 1.75 -2 -4 -8 29.34 2.46 -2 -4 -9 6.55 2.17 -2 4 -9 9.39 2.32 -2 -4 -10 -0.01 2.06 -2 4 -10 -0.81 2.31 -2 -4 -10 0.53 2.16 -2 -4 -11 24.92 2.80 -2 4 -11 28.16 3.01 2 -5 -12 3.69 2.29 2 5 -12 0.57 2.23 2 5 -11 7.82 2.23 2 -5 -11 10.50 2.13 2 -5 -11 8.65 2.41 2 -5 -10 53.18 3.12 2 -5 -10 55.72 2.77 2 5 -10 56.93 2.96 2 5 -10 55.92 2.82 2 5 -9 -0.22 1.76 2 -5 -9 -1.68 1.65 2 5 -9 -0.30 1.86 2 -5 -9 0.68 2.06 2 5 -8 35.85 2.29 2 -5 -8 32.13 2.07 2 5 -8 34.03 2.31 2 -5 -8 31.73 2.57 2 -5 -7 13.03 2.14 2 5 -7 12.62 1.71 2 5 -7 12.55 1.75 2 -5 -6 5.07 1.80 2 5 -6 5.53 1.49 2 5 -6 2.34 1.42 -2 5 6 3.54 1.57 2 5 -5 92.28 2.70 2 5 -5 91.55 2.69 -2 5 5 86.49 2.85 2 -5 -5 92.79 3.03 -2 5 4 12.61 1.54 2 5 -4 11.03 1.45 2 -5 -4 13.92 1.79 2 5 -4 12.40 1.44 2 5 -3 330.86 6.57 2 -5 -3 337.54 6.95 -2 5 3 338.79 6.80 2 5 -3 344.97 6.82 2 -5 -3 337.43 6.37 2 -5 -2 570.48 10.74 -2 5 2 583.73 11.03 2 5 -2 592.78 11.16 -2 5 2 583.27 10.90 2 5 -2 574.24 10.82 2 -5 -2 595.17 11.25 2 5 -1 533.57 10.18 2 5 -1 547.24 10.48 -2 -5 1 566.49 10.31 2 5 -1 561.99 10.22 2 -5 -1 544.69 10.46 -2 5 1 533.13 10.17 2 -5 0 2429.42 50.52 -2 -5 0 2521.08 49.94 2 5 0 2573.78 52.07 -2 -5 0 2438.51 51.95 -2 5 0 2559.48 49.40 -2 5 -1 2028.12 39.29 -2 -5 -1 2059.36 42.26 -2 5 -1 1953.64 40.48 2 -5 1 2043.10 40.02 -2 5 -2 59.61 2.02 -2 -5 -2 56.92 2.03 -2 5 -3 3.81 1.42 -2 -5 -3 6.28 1.44 -2 -5 -4 383.84 7.88 -2 5 -4 376.50 7.91 -2 -5 -5 6.10 1.60 -2 5 -5 1.28 0.93 -2 5 -5 2.73 1.61 -2 -5 -6 6.29 1.78 -2 5 -6 7.53 1.17 -2 5 -6 5.02 1.92 -2 -5 -7 60.88 2.88 -2 5 -7 55.97 2.93 -2 5 -7 59.64 2.04 -2 5 -8 161.47 3.85 -2 -5 -8 161.37 4.71 -2 5 -8 167.19 5.03 -2 5 -9 4.43 2.26 -2 -5 -9 5.83 2.18 -2 -5 -10 1.72 2.29 -2 5 -10 -3.66 2.25 -2 -5 -10 -1.49 2.21 -2 -5 -11 -0.16 2.24 -2 -5 -11 4.28 2.20 -2 5 -11 1.80 2.46 2 -6 -12 2.42 2.42 2 6 -12 1.97 2.29 2 -6 -11 4.32 1.92 2 -6 -11 9.97 2.43 2 6 -11 3.48 2.11 2 6 -10 1.35 1.97 2 -6 -10 4.16 2.22 2 -6 -10 -1.92 1.77 2 6 -10 0.69 1.82 2 -6 -9 0.65 1.67 2 6 -9 -0.27 1.84 2 6 -9 -0.63 1.72 2 -6 -9 4.24 2.13 2 6 -8 7.22 1.91 2 -6 -8 9.37 2.24 2 6 -8 7.33 1.77 2 6 -7 1.22 1.65 2 6 -7 3.51 1.55 2 -6 -7 6.05 2.15 2 6 -6 1.18 1.52 2 6 -6 1.99 1.42 -2 6 6 1.86 1.57 2 -6 -6 3.95 1.79 -2 6 5 5.72 1.62 2 -6 -5 5.06 1.74 2 6 -5 5.21 1.50 2 6 -5 5.31 1.46 2 -6 -4 136.04 3.68 2 6 -4 136.14 3.39 -2 6 4 133.41 3.45 2 6 -4 135.40 3.33 2 6 -3 60.17 2.06 2 6 -3 65.89 1.98 2 -6 -3 62.94 2.34 -2 6 3 62.13 2.15 -2 6 2 316.51 6.08 2 -6 -2 311.26 6.01 -2 6 2 319.80 6.40 2 6 -2 320.95 6.43 2 6 -2 314.88 6.23 2 -6 -2 333.58 6.60 2 -6 -1 60.23 1.67 -2 6 1 59.18 1.62 2 -6 -1 59.58 2.00 2 6 -1 61.63 1.85 2 6 -1 61.13 1.97 2 6 0 643.05 12.48 -2 6 0 627.27 12.01 2 -6 0 658.40 12.28 -2 -6 0 680.16 12.82 -2 -6 0 647.35 12.37 2 6 0 643.32 12.08 -2 6 -1 1991.57 38.22 2 -6 1 2031.38 39.36 -2 6 -1 1925.27 40.33 -2 -6 -1 2013.74 42.48 -2 -6 -2 84.79 2.45 -2 6 -2 84.83 2.49 -2 6 -3 165.02 4.06 -2 -6 -3 166.95 4.02 -2 6 -4 466.29 9.47 -2 -6 -4 466.57 9.45 -2 -6 -5 234.91 5.49 -2 6 -5 237.97 5.64 -2 6 -6 1.77 1.81 -2 -6 -6 2.20 1.74 -2 -6 -7 14.37 2.30 -2 6 -7 15.39 2.28 -2 6 -7 17.46 1.34 -2 6 -8 81.90 3.65 -2 -6 -8 84.86 3.48 -2 6 -9 24.34 2.76 -2 -6 -9 27.05 2.55 -2 -6 -10 15.91 2.47 -2 6 -10 18.94 2.74 -2 6 -11 6.36 2.55 -2 -6 -11 2.35 2.35 -2 -6 -11 0.25 2.25 2 -7 -12 0.25 2.36 2 7 -12 -0.19 2.32 2 7 -11 -0.98 2.13 2 -7 -11 7.20 2.39 2 -7 -11 2.81 1.99 2 -7 -10 2.55 1.73 2 -7 -10 2.61 2.21 2 7 -10 2.13 1.80 2 -7 -9 33.05 2.60 2 7 -9 25.16 2.29 2 7 -9 30.14 2.18 2 -7 -9 29.03 2.17 2 7 -8 21.70 2.02 2 7 -8 24.00 2.15 2 -7 -8 22.98 2.45 2 -7 -7 103.11 3.66 2 7 -7 104.85 3.12 2 7 -7 100.67 3.29 2 7 -6 38.49 2.15 -2 7 6 39.80 2.22 2 7 -6 40.40 1.95 2 -7 -6 38.75 2.37 2 7 -5 30.03 1.80 2 7 -5 30.94 1.76 2 -7 -5 27.98 2.06 -2 7 5 32.01 1.95 -2 7 4 118.58 3.22 2 7 -4 119.99 3.11 2 -7 -4 120.44 3.45 2 7 -4 116.59 3.08 2 7 -3 7.33 1.21 2 -7 -3 8.76 1.46 2 7 -3 6.46 1.31 -2 7 3 6.72 1.32 2 7 -2 2.29 1.20 -2 7 2 3.14 0.90 2 7 -2 4.60 1.15 -2 7 2 3.91 1.19 2 -7 -2 5.31 1.48 -2 7 1 953.59 17.57 2 7 -1 952.74 20.30 2 7 -1 995.61 18.07 2 -7 -1 957.34 18.00 2 -7 0 3239.68 62.50 -2 -7 0 3121.68 65.13 -2 7 0 3019.89 61.64 2 7 0 3092.21 62.88 -2 7 -1 1646.12 30.74 2 7 1 1569.73 32.55 2 -7 1 1668.36 32.15 -2 7 -1 1608.69 30.33 -2 -7 -1 1622.78 34.60 -2 -7 -2 59.92 2.18 -2 -7 -2 59.68 1.52 -2 7 -2 57.88 2.11 -2 -7 -3 355.75 7.41 -2 7 -3 355.64 7.36 -2 7 -4 152.76 4.04 -2 -7 -4 157.11 4.02 -2 -7 -5 2.68 1.65 -2 7 -5 2.80 1.64 -2 -7 -6 10.15 1.96 -2 7 -6 13.15 2.02 -2 7 -7 1.43 2.07 -2 -7 -7 2.18 2.11 -2 7 -8 8.83 2.45 -2 -7 -8 13.07 2.43 -2 7 -9 0.32 2.21 -2 -7 -9 1.33 2.18 -2 -7 -10 11.72 2.47 -2 7 -10 8.73 2.54 -2 7 -11 2.88 2.48 -2 -7 -11 2.09 2.37 -2 -7 -11 3.18 2.36 2 8 -12 2.29 2.37 2 -8 -12 4.00 2.49 2 -8 -11 25.48 2.39 2 -8 -11 33.20 2.95 2 8 -11 28.98 2.73 2 -8 -10 13.84 2.00 2 8 -10 10.91 1.88 2 -8 -10 11.47 2.37 2 8 -9 3.47 1.75 2 8 -9 7.01 2.06 2 -8 -9 4.82 2.24 2 8 -8 0.21 1.89 2 -8 -8 0.15 2.14 2 8 -8 1.10 1.69 2 8 -7 8.49 1.71 2 -8 -7 6.60 2.21 2 8 -7 11.87 1.94 2 8 -6 82.72 2.83 2 -8 -6 80.60 3.13 2 8 -6 82.51 2.66 -2 8 6 82.76 2.90 2 8 -5 6.28 1.40 -2 8 5 6.89 1.60 2 8 -5 3.86 1.48 2 -8 -5 6.91 1.82 2 8 -4 75.78 2.39 2 8 -4 73.64 2.40 -2 8 4 74.28 2.50 2 -8 -4 72.35 2.76 2 -8 -3 4.81 1.66 2 8 -3 4.25 1.21 2 8 -3 2.93 1.27 -2 8 3 3.69 1.34 -2 8 3 4.01 1.00 2 8 -2 833.51 15.49 -2 8 2 834.90 15.36 2 8 -2 815.94 15.17 2 -8 -2 816.45 15.57 -2 8 2 807.54 15.02 2 8 -1 355.63 6.95 -2 8 1 354.77 6.81 2 -8 -1 355.24 7.13 2 -8 0 215.79 4.41 2 8 0 210.78 4.46 -2 -8 0 197.78 4.54 -2 8 0 208.95 4.38 2 -8 1 214.50 4.29 -2 -8 -1 211.65 4.72 -2 8 -1 209.65 4.55 2 8 1 205.73 4.56 -2 -8 -2 23.04 1.70 -2 8 -2 21.44 1.60 -2 -8 -3 20.57 1.81 -2 8 -3 23.71 1.80 -2 8 -4 2.27 1.58 -2 -8 -4 3.38 1.67 -2 8 -5 9.94 1.83 -2 -8 -5 11.75 1.77 -2 8 -6 6.10 2.04 -2 -8 -6 5.65 2.03 -2 -8 -7 -1.42 2.15 -2 8 -7 2.21 2.09 -2 -8 -8 131.86 4.29 -2 8 -8 124.87 4.45 -2 8 -9 4.90 2.39 -2 -8 -9 7.78 2.43 -2 -8 -10 0.29 2.33 -2 8 -10 0.02 2.37 -2 8 -11 3.43 2.49 -2 -8 -11 0.22 2.36 2 9 -12 0.74 2.31 2 -9 -12 -1.93 2.46 2 9 -11 1.44 2.18 2 -9 -11 1.88 1.92 2 -9 -11 0.85 2.33 2 -9 -10 40.05 2.53 2 9 -10 38.26 2.74 2 -9 -10 40.02 2.98 2 9 -9 5.73 1.80 2 9 -9 7.53 2.15 2 -9 -9 5.42 2.21 2 -9 -8 34.51 2.77 2 9 -8 35.97 2.51 2 9 -8 35.04 2.18 2 9 -7 2.01 1.61 2 9 -7 5.23 1.81 -2 9 7 1.29 1.85 2 -9 -7 2.66 2.12 -2 9 6 1.03 1.62 2 9 -6 4.52 1.70 2 9 -6 3.07 1.51 2 -9 -6 3.03 1.94 2 9 -5 13.69 1.63 -2 9 5 14.96 1.67 2 -9 -5 10.86 1.73 2 9 -5 11.16 1.52 2 -9 -4 47.17 2.36 -2 9 4 40.65 1.92 2 9 -4 41.72 1.81 2 9 -4 40.92 1.93 2 9 -3 23.23 1.50 -2 9 3 21.06 1.32 2 9 -3 21.87 1.55 -2 9 3 22.67 1.60 2 -9 -3 25.81 1.93 -2 9 2 82.74 2.18 2 -9 -2 85.38 2.69 2 9 -2 86.24 2.47 -2 9 2 95.81 2.46 2 9 -2 84.54 2.48 2 -9 -1 228.98 4.85 2 9 -1 218.28 4.67 -2 9 1 218.09 4.51 -2 -9 1 215.91 4.78 -2 -9 0 6.29 1.42 2 9 0 7.38 1.33 2 -9 0 9.22 1.29 -2 9 0 6.25 1.16 -2 9 -1 279.31 5.89 -2 -9 -1 284.10 6.08 2 -9 1 288.63 5.65 2 9 1 284.60 5.92 -2 9 -2 33.30 1.86 -2 -9 -2 31.18 1.92 -2 9 -3 1.73 1.51 -2 -9 -3 1.22 1.57 -2 9 -4 172.82 4.42 -2 -9 -4 173.64 4.49 -2 -9 -5 -0.50 1.67 -2 9 -5 -0.62 1.68 -2 9 -6 84.00 3.28 -2 -9 -6 81.68 3.27 -2 9 -7 37.13 2.69 -2 -9 -7 37.23 2.67 -2 9 -8 77.02 3.55 -2 -9 -8 73.96 3.40 -2 9 -9 -2.20 2.25 -2 -9 -9 0.97 2.26 -2 -9 -10 1.76 2.25 -2 9 -10 2.11 2.40 -2 -9 -11 9.32 2.53 -2 9 -11 14.21 2.66 2 -10 -11 11.16 2.10 2 -10 -11 12.20 2.51 2 10 -11 11.06 2.44 2 10 -10 8.42 2.21 2 -10 -10 8.05 2.45 2 -10 -9 3.97 2.24 2 10 -9 5.14 1.72 2 10 -9 2.57 2.03 2 10 -8 42.08 2.27 2 10 -8 40.48 2.61 2 -10 -8 46.27 3.04 2 10 -7 6.10 1.99 -2 10 7 5.06 1.89 2 10 -7 2.38 1.58 2 -10 -7 6.01 2.21 2 -10 -6 3.52 1.85 -2 10 6 1.59 1.72 2 10 -6 1.91 1.42 2 10 -6 1.54 1.68 -2 10 5 32.80 1.91 2 10 -5 29.05 1.86 2 -10 -5 28.15 2.25 2 10 -5 30.71 1.69 2 -10 -4 262.74 6.09 2 10 -4 266.87 5.65 2 10 -4 272.26 5.80 -2 10 4 260.65 5.74 -2 10 3 74.85 2.15 2 -10 -3 74.32 2.77 -2 10 3 73.29 2.48 2 10 -3 75.85 2.36 2 10 -3 79.91 2.42 2 10 -2 3.67 1.28 2 10 -2 3.36 1.25 -2 10 2 3.82 1.23 -2 10 2 4.72 1.06 2 -10 -2 4.56 1.56 -2 10 1 131.98 3.10 2 -10 -1 142.10 3.39 -2 -10 1 132.18 3.38 2 10 -1 132.69 3.27 2 10 0 581.67 11.22 2 -10 0 607.85 11.32 -2 10 0 583.90 11.14 -2 -10 0 577.99 11.46 2 10 0 594.54 11.06 2 10 1 94.18 2.75 -2 -10 -1 98.05 2.91 2 -10 1 95.47 2.39 -2 10 -1 96.01 2.77 -2 10 -2 15.95 1.69 -2 -10 -2 15.55 1.74 -2 10 -3 101.34 3.10 -2 -10 -3 102.63 3.19 -2 10 -4 77.49 2.86 -2 -10 -4 81.11 2.91 -2 10 -5 22.19 2.08 -2 -10 -5 26.82 2.13 -2 -10 -6 142.40 4.37 -2 10 -6 147.76 4.43 -2 10 -7 44.30 2.89 -2 -10 -7 40.49 2.74 -2 -10 -8 36.84 2.74 -2 10 -8 37.61 2.83 -2 -10 -9 11.13 2.50 -2 10 -9 12.67 2.60 -2 10 -10 52.64 3.41 -2 -10 -10 51.71 3.31 -2 10 -11 44.91 3.41 -2 -10 -11 45.85 3.38 2 11 -11 1.44 2.30 2 -11 -11 1.21 2.46 2 -11 -10 -0.26 2.29 2 11 -10 -3.17 2.22 2 11 -9 6.81 2.20 2 11 -9 6.69 1.74 2 -11 -9 8.52 2.48 2 11 -8 213.71 5.56 2 -11 -8 205.15 5.84 2 11 -8 211.71 5.01 -2 11 7 42.21 2.44 2 11 -7 40.13 2.10 2 -11 -7 41.12 2.79 2 11 -7 36.60 2.49 -2 11 6 18.62 1.87 2 11 -6 19.89 1.64 2 -11 -6 18.94 2.31 2 11 -6 21.94 2.02 2 11 -5 8.59 1.54 2 11 -5 7.55 1.34 2 -11 -5 8.71 1.91 -2 11 5 4.66 1.52 2 -11 -4 281.75 6.42 -2 11 4 280.11 6.00 2 11 -4 277.38 5.89 2 11 -4 279.79 6.05 2 11 -3 64.18 2.26 -2 11 3 64.20 2.05 -2 11 3 66.99 2.30 2 11 -3 68.88 2.26 2 -11 -3 64.39 2.60 2 -11 -2 188.53 4.49 -2 -11 2 183.56 4.27 2 11 -2 180.54 4.24 -2 11 2 188.58 4.19 -2 11 2 176.72 3.95 2 -11 -1 25.57 1.71 2 11 -1 27.16 1.62 -2 -11 1 26.76 1.69 -2 11 1 25.69 1.46 -2 -11 0 257.43 5.70 2 11 0 263.22 5.55 -2 11 0 264.17 5.48 2 -11 0 257.55 5.46 -2 -11 -1 19.20 1.82 2 11 1 20.40 1.64 -2 11 -1 19.68 1.74 2 -11 1 19.68 1.38 2 11 2 33.71 1.94 -2 11 -2 36.59 2.06 2 -11 2 40.22 1.34 -2 -11 -2 39.60 2.16 -2 11 -2 41.69 1.32 -2 -11 -3 693.13 13.81 -2 11 -3 710.32 13.60 -2 -11 -4 11.77 1.84 -2 11 -4 11.92 1.75 -2 11 -5 28.71 2.21 -2 -11 -5 30.37 2.34 -2 -11 -6 36.99 2.60 -2 11 -6 36.90 2.55 -2 -11 -7 2.19 2.15 -2 11 -7 1.22 2.09 -2 -11 -8 5.49 2.22 -2 11 -8 5.69 2.24 -2 -11 -9 12.67 2.55 -2 11 -9 10.71 2.45 -2 11 -10 5.19 2.48 -2 -11 -10 9.38 2.54 -2 11 -11 27.28 3.02 -2 -11 -11 18.97 3.01 2 12 -11 13.19 2.52 2 -12 -11 12.37 2.70 2 12 -10 3.05 2.19 2 -12 -10 2.15 2.40 2 12 -9 66.64 3.21 2 12 -9 64.40 2.51 2 -12 -9 63.91 3.46 2 -12 -8 3.58 2.30 -2 12 7 2.09 1.83 2 12 -7 1.00 1.43 2 -12 -7 -2.33 2.19 2 12 -7 -0.14 1.94 2 12 -6 45.29 2.03 2 12 -6 45.79 2.46 -2 12 6 45.53 2.30 2 -12 -6 42.93 2.76 2 12 -5 2.19 1.58 2 -12 -5 0.83 1.73 -2 12 5 3.57 1.47 2 12 -5 1.42 1.29 -2 12 4 183.28 4.33 2 12 -4 181.49 4.42 2 -12 -4 177.48 4.73 2 12 -4 187.77 4.25 -2 12 3 -0.09 1.33 2 12 -3 0.46 1.24 -2 12 3 0.59 1.16 2 -12 -3 2.31 1.73 2 12 -3 0.46 1.37 2 12 -2 97.60 2.90 -2 12 2 95.79 2.60 -2 -12 2 97.67 2.87 2 -12 -2 102.20 3.10 2 12 -1 164.30 3.92 2 -12 -1 158.09 3.94 -2 -12 1 159.92 3.94 -2 12 1 159.28 3.70 2 12 0 23.84 1.65 -2 12 0 22.92 1.66 2 -12 0 24.60 1.63 -2 -12 0 25.13 1.87 2 -12 1 106.42 2.67 -2 -12 -1 103.34 3.16 -2 12 -1 98.32 2.98 2 12 1 104.75 3.00 2 -12 2 24.37 1.23 2 12 2 24.32 1.80 -2 12 -2 24.06 1.86 -2 -12 -3 123.48 3.67 -2 12 -3 125.58 3.61 -2 12 -4 189.25 4.89 -2 -12 -4 188.92 4.95 -2 12 -5 15.99 2.13 -2 -12 -5 12.79 2.05 -2 12 -6 163.65 4.78 -2 -12 -6 159.63 4.77 -2 12 -7 1.89 2.12 -2 -12 -7 1.51 2.16 -2 -12 -8 5.42 2.28 -2 12 -8 6.72 2.38 -2 -12 -9 4.76 2.33 -2 12 -9 2.65 2.39 -2 12 -10 6.88 2.60 -2 -12 -10 3.45 2.48 2 13 -11 -0.43 2.34 2 -13 -11 3.05 2.60 2 13 -10 6.62 2.31 2 -13 -10 7.30 2.47 2 13 -9 6.49 2.27 2 -13 -9 8.23 2.43 2 13 -8 31.68 2.57 2 13 -8 33.07 1.98 2 -13 -8 32.47 2.84 2 13 -7 7.32 1.53 -2 13 7 8.40 1.98 2 -13 -7 10.50 2.44 2 13 -7 8.46 2.13 2 13 -6 60.83 2.29 -2 13 6 60.25 2.62 2 -13 -6 58.18 3.01 2 13 -6 61.22 2.74 -2 13 5 1.54 1.55 2 13 -5 -0.19 1.36 2 13 -5 -0.38 1.63 2 -13 -5 1.64 1.75 2 13 -4 37.72 1.80 -2 13 4 35.78 1.75 2 -13 -4 37.17 2.33 2 13 -4 38.16 2.05 -2 13 4 39.41 1.93 -2 13 3 50.04 2.02 -2 13 3 50.03 1.93 -2 -13 3 50.98 2.05 2 13 -3 46.67 2.17 2 -13 -3 50.97 2.45 -2 -13 2 253.26 5.52 2 -13 -2 246.03 5.68 -2 13 2 243.72 5.21 2 13 -2 249.91 5.48 -2 -13 1 207.32 4.85 2 -13 -1 216.49 4.90 2 13 -1 209.17 4.77 -2 13 1 202.84 4.58 -2 13 0 7.88 1.41 -2 -13 0 7.57 1.68 2 13 0 7.94 1.48 2 -13 0 8.48 1.49 -2 13 -1 185.77 4.45 2 13 1 193.58 4.51 2 -13 1 195.51 4.19 -2 -13 -1 180.91 4.58 -2 13 -2 4.64 1.70 -2 -13 -2 4.62 1.67 2 13 2 4.43 1.49 2 -13 2 8.04 1.07 -2 13 -3 39.02 2.22 -2 -13 -3 36.76 2.30 -2 -13 -4 5.23 1.88 -2 13 -4 0.88 1.78 -2 -13 -5 22.86 2.28 -2 13 -5 20.78 2.26 -2 -13 -6 41.83 2.78 -2 13 -6 40.05 2.78 -2 13 -7 10.63 2.33 -2 -13 -7 10.46 2.39 -2 13 -8 -0.17 2.20 -2 -13 -8 1.17 2.28 -2 -13 -9 1.00 2.42 -2 13 -9 0.51 2.43 -2 13 -10 -0.08 2.47 -2 -13 -10 1.55 2.51 2 -14 -11 8.81 2.77 2 14 -11 7.25 2.51 2 14 -10 1.38 2.22 2 -14 -10 1.40 2.52 2 -14 -9 3.92 2.47 2 14 -9 1.99 2.23 2 -14 -8 39.57 2.93 2 14 -8 39.97 2.00 2 14 -8 39.45 2.74 2 14 -7 6.63 1.51 2 14 -7 6.51 2.08 2 -14 -7 5.32 2.37 2 14 -6 12.92 1.64 -2 14 6 16.41 1.84 2 -14 -6 12.06 2.34 2 14 -6 17.53 2.07 2 14 -5 26.44 2.08 -2 14 5 27.31 1.91 2 -14 -5 25.89 2.40 2 14 -5 27.96 1.73 2 -14 -4 139.18 4.13 2 14 -4 139.64 3.80 -2 14 4 136.08 3.46 -2 14 4 142.68 3.65 -2 14 3 123.65 3.14 2 -14 -3 120.74 3.67 -2 14 3 120.73 3.22 -2 -14 3 118.38 3.26 2 14 -3 123.65 3.42 2 -14 -2 598.70 12.07 2 14 -2 614.94 11.81 -2 14 2 607.84 11.57 -2 -14 2 606.66 11.92 2 -14 -1 100.94 3.04 2 14 -1 109.17 3.06 -2 -14 1 99.94 3.09 -2 14 1 101.59 2.87 2 -14 0 7.65 1.56 -2 14 0 5.12 1.46 -2 -14 0 4.57 1.68 -2 -14 -1 8.87 1.74 2 14 1 9.51 1.63 -2 14 -1 10.67 1.58 2 -14 1 10.58 1.39 -2 -14 -2 6.27 1.57 -2 14 -2 6.76 1.64 2 -14 2 6.31 1.14 2 14 2 5.70 1.55 -2 -14 -3 37.66 2.35 -2 14 -3 42.63 2.38 -2 14 -4 19.08 2.10 -2 -14 -4 17.35 2.16 -2 -14 -5 31.08 2.54 -2 14 -5 37.87 2.58 -2 14 -6 115.91 4.11 -2 -14 -6 117.98 4.14 -2 14 -7 0.66 2.21 -2 -14 -7 -0.38 2.11 -2 14 -8 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253.62 5.79 2 -16 -2 257.87 5.98 -2 -16 2 255.59 5.80 -2 16 2 252.50 5.56 -2 -16 1 0.36 1.67 2 16 -1 4.23 1.48 2 -16 -1 3.50 1.53 -2 16 1 2.60 1.40 2 -16 0 4.81 1.54 2 16 0 2.98 1.46 -2 16 0 4.90 1.51 -2 -16 0 3.69 1.64 -2 -16 -1 141.13 4.01 2 16 1 139.44 3.79 2 -16 1 143.22 3.52 -2 16 -1 138.65 3.77 2 -16 2 7.32 1.29 -2 16 -2 5.13 1.67 2 16 2 6.74 1.60 -2 -16 -2 6.26 1.80 2 -16 3 56.49 1.70 -2 -16 -3 54.51 2.72 -2 16 -3 59.11 2.68 -2 16 -4 21.25 2.31 -2 -16 -4 23.07 2.32 -2 16 -5 115.95 3.98 -2 -16 -5 110.01 4.05 -2 16 -6 18.93 2.51 -2 -16 -6 15.34 2.47 -2 -16 -7 19.70 2.55 -2 16 -7 13.15 2.67 -2 -16 -8 17.89 2.74 -2 16 -8 10.02 2.54 -2 -16 -9 4.14 2.41 -2 16 -9 4.24 2.59 -2 16 -10 -2.88 2.46 -2 -16 -10 0.23 2.57 2 17 -11 2.93 2.37 2 -17 -10 4.34 2.56 2 17 -10 4.77 2.32 2 17 -9 32.80 2.72 2 -17 -9 30.22 3.09 2 17 -8 248.11 6.42 -2 17 8 239.40 6.07 2 -17 -8 244.12 6.83 -2 17 7 9.85 1.92 2 17 -7 10.24 2.14 -2 -17 7 7.38 1.77 2 -17 -7 9.75 2.38 2 -17 -6 1.04 2.34 -2 -17 6 1.91 1.62 -2 17 6 4.98 1.77 2 17 -6 1.87 1.93 -2 17 5 3.48 1.59 2 -17 -5 1.69 2.19 2 17 -5 4.89 1.91 -2 -17 5 1.48 1.63 2 17 -4 68.82 2.84 -2 -17 4 69.03 2.55 -2 17 4 64.81 2.48 -2 17 4 62.65 2.44 2 -17 -4 57.84 2.99 -2 -17 3 52.90 2.38 -2 17 3 57.69 2.22 2 17 -3 51.86 2.53 2 -17 -3 48.88 2.65 -2 17 3 53.65 2.18 2 17 -2 44.47 2.24 2 -17 -2 40.39 2.33 -2 17 2 46.50 2.07 -2 -17 2 41.92 2.22 2 -17 -1 3.82 1.69 -2 17 1 4.31 1.54 2 17 -1 2.76 1.61 -2 -17 1 0.45 1.70 -2 17 0 5.61 1.57 2 -17 0 6.13 1.55 -2 -17 0 8.15 1.76 2 17 0 8.30 1.60 2 -17 1 20.36 1.64 2 17 1 19.19 1.78 -2 -17 -1 18.13 2.02 -2 17 -1 13.50 1.72 2 17 2 6.07 1.63 2 -17 2 6.45 1.34 -2 -17 -2 4.71 1.85 -2 17 -2 6.46 1.76 2 -17 3 171.07 3.72 2 17 3 172.14 4.59 -2 17 -3 172.90 4.71 -2 -17 -3 170.97 4.80 -2 -17 -4 8.03 2.22 -2 17 -4 3.68 2.15 -2 -17 -5 24.41 2.61 -2 17 -5 23.91 2.59 -2 17 -6 33.61 2.73 -2 -17 -6 30.91 2.74 -2 17 -7 6.16 2.38 -2 -17 -7 3.26 2.30 -2 17 -8 6.10 2.54 -2 -17 -8 7.49 2.45 -2 -17 -9 18.31 2.84 -2 17 -9 20.68 2.83 -2 17 -10 3.38 2.70 2 18 -10 35.57 2.90 2 -18 -10 33.45 3.26 2 -18 -9 148.15 5.33 2 18 -9 151.65 4.98 2 -18 -8 23.36 2.85 -2 18 8 30.59 2.39 2 18 -8 22.88 2.54 -2 -18 7 38.76 2.12 2 18 -7 38.16 2.69 -2 18 7 39.59 2.39 2 -18 -7 38.62 3.00 -2 -18 6 44.37 2.24 2 -18 -6 51.89 3.17 2 18 -6 43.15 2.66 -2 18 6 45.29 2.40 -2 18 5 10.16 1.75 2 -18 -5 8.28 2.37 -2 -18 5 6.91 1.77 2 18 -5 6.78 2.04 -2 -18 4 39.87 2.25 2 18 -4 43.92 2.46 -2 18 4 41.25 2.13 -2 18 4 39.97 2.14 2 -18 -4 42.57 2.78 -2 18 3 36.42 1.94 -2 -18 3 32.75 2.12 -2 18 3 37.15 1.98 2 18 -3 36.87 2.27 2 -18 -3 36.23 2.50 -2 -18 2 2.44 1.70 2 18 -2 5.38 1.70 2 -18 -2 1.42 1.76 -2 18 2 5.03 1.47 -2 -18 1 25.69 2.11 2 -18 -1 25.55 2.06 -2 18 1 26.88 1.91 2 18 -1 29.94 2.01 -2 -18 0 7.59 1.79 -2 18 0 7.15 1.66 2 -18 0 6.82 1.60 2 18 0 6.75 1.61 -2 18 -1 33.11 2.09 -2 -18 -1 32.77 2.28 2 18 1 29.02 2.11 2 -18 1 32.89 1.87 2 -18 2 3.82 1.35 -2 -18 -2 2.17 1.89 -2 18 -2 4.93 1.77 2 18 2 3.07 1.67 -2 -18 -3 106.21 3.88 -2 18 -3 114.03 3.69 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3.82 2 -19 -1 127.35 3.80 2 19 -1 124.95 3.78 2 -19 0 6.96 1.75 -2 19 0 5.19 1.64 -2 -19 0 3.95 1.82 2 19 0 1.76 1.69 2 19 1 5.09 1.69 2 -19 1 6.72 1.62 -2 -19 -1 3.98 1.91 -2 19 -1 2.47 1.65 2 19 2 -3.80 1.61 -2 -19 -2 -1.13 1.97 -2 19 -2 -1.11 1.76 2 -19 2 0.21 1.36 -2 -19 -3 29.39 2.56 2 -19 3 30.05 1.53 2 19 3 31.19 2.41 -2 19 -3 31.95 2.45 -2 -19 -4 5.53 2.33 -2 19 -4 0.44 2.15 -2 -19 -5 2.58 2.24 -2 19 -5 -0.12 2.14 -2 19 -6 8.79 2.36 -2 -19 -6 10.86 2.40 -2 19 -7 4.40 2.47 -2 -19 -7 -3.03 2.23 -2 -19 -8 2.44 2.45 -2 -19 -9 1.59 2.47 -2 19 -9 0.73 2.68 2 20 -10 13.94 2.57 2 -20 -10 14.15 3.00 2 20 -9 16.39 2.54 2 -20 -9 12.65 2.76 2 -20 -8 33.82 3.10 2 20 -8 31.90 2.72 -2 20 8 35.08 2.48 -2 20 7 63.93 2.86 2 -20 -7 75.15 3.70 2 20 -7 61.19 3.22 2 -20 -6 1.75 2.34 -2 20 6 2.79 1.78 2 20 -6 2.78 2.02 2 20 -5 134.39 4.23 2 -20 -5 119.97 4.33 -2 20 5 123.69 3.68 -2 -20 5 123.44 3.71 -2 -20 4 8.26 1.84 -2 20 4 8.04 1.76 2 20 -4 8.02 2.03 -2 20 4 7.23 1.78 2 -20 -4 10.42 2.40 2 20 -3 31.46 2.34 -2 -20 3 31.09 2.27 -2 20 3 29.90 1.94 2 -20 -3 33.31 2.57 -2 20 3 31.77 2.04 2 20 -2 30.35 2.24 -2 20 2 33.08 2.07 -2 -20 2 27.35 2.21 2 -20 -2 28.02 2.30 2 -20 -1 41.14 2.36 2 20 -1 44.66 2.40 -2 -20 1 42.13 2.53 -2 20 1 47.31 2.37 -2 -20 0 25.85 2.34 -2 20 0 21.79 2.10 2 -20 0 24.08 1.99 2 20 0 20.64 2.01 -2 20 -1 2.41 1.83 -2 -20 -1 5.06 2.02 2 -20 1 4.99 1.68 2 20 1 3.77 1.73 -2 20 -2 0.56 1.84 -2 -20 -2 5.10 2.13 2 -20 2 2.62 1.50 2 20 2 7.34 1.87 2 -20 3 0.46 1.32 -2 -20 -3 0.98 2.17 -2 20 -3 -0.21 1.93 2 20 3 2.10 1.99 -2 -20 -4 61.56 3.33 -2 20 -4 61.07 3.10 -2 20 -5 4.11 2.32 -2 -20 -5 4.73 2.29 -2 20 -6 42.20 2.97 -2 -20 -6 37.69 3.02 -2 20 -7 0.88 2.42 -2 -20 -7 1.35 2.46 -2 20 -8 7.40 2.55 -2 -20 -8 0.42 2.45 -2 20 -9 0.12 2.52 -2 -20 -9 -0.70 2.47 2 -21 -10 27.78 3.26 2 21 -10 34.27 3.02 2 21 -9 12.77 2.47 2 -21 -9 10.85 2.71 -2 21 8 3.10 1.95 2 -21 -8 3.70 2.54 2 21 -8 1.33 2.07 -2 21 7 177.32 4.82 2 21 -7 185.00 5.39 2 -21 -7 181.92 5.74 2 21 -6 14.00 2.26 -2 21 6 11.32 1.85 2 -21 -6 11.84 2.55 -2 -21 6 12.84 1.97 -2 21 5 4.98 1.70 2 21 -5 5.91 2.06 2 -21 -5 1.22 2.39 -2 -21 5 4.86 1.83 -2 21 4 0.21 1.76 -2 21 4 0.23 1.68 -2 -21 4 1.17 1.85 2 -21 -4 2.22 2.32 2 21 -4 1.61 1.98 2 21 -3 46.90 2.66 -2 -21 3 48.82 2.60 2 -21 -3 43.30 2.84 -2 21 3 49.74 2.42 -2 21 3 46.97 2.30 -2 21 2 17.48 1.93 2 -21 -2 16.55 2.20 2 21 -2 13.93 2.04 -2 -21 2 19.68 2.16 2 21 -1 0.90 1.73 2 -21 -1 1.29 1.77 -2 21 1 1.21 1.77 -2 -21 1 1.45 1.85 -2 -21 0 28.88 2.40 2 21 0 29.60 2.22 2 -21 0 27.40 2.19 -2 21 0 26.98 2.16 2 21 1 1.81 1.78 2 -21 1 1.54 1.73 -2 -21 -1 3.12 2.07 -2 21 -1 -0.64 1.76 2 21 2 68.27 2.96 -2 -21 -2 68.10 3.22 2 -21 2 63.95 2.42 -2 21 -2 64.35 2.99 2 -21 3 43.43 1.95 2 21 3 45.35 2.74 -2 21 -3 39.30 2.70 -2 -21 -3 49.74 3.07 -2 -21 -4 101.56 4.05 -2 21 -4 106.22 3.89 -2 21 -5 3.33 2.15 -2 -21 -5 1.48 2.23 -2 21 -6 7.56 2.36 -2 -21 -6 2.28 2.36 -2 -21 -7 9.93 2.63 -2 21 -7 8.90 2.59 -2 21 -8 -3.46 2.50 -2 -21 -8 -0.93 2.48 -2 21 -9 -1.70 2.69 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123.56 4.06 5 12 -4 203.36 4.78 -5 12 4 194.07 4.09 5 -12 -4 195.41 5.27 -5 12 4 207.83 5.18 5 12 -4 205.44 5.13 5 12 -3 99.46 3.02 -5 12 3 101.53 2.53 5 12 -3 107.33 3.42 -5 12 3 104.08 3.40 5 -12 -3 101.55 3.41 5 12 -2 35.51 1.99 5 12 -2 36.37 2.15 -5 12 2 35.60 1.58 5 -12 -2 32.19 2.08 5 -12 -1 32.89 1.96 -5 12 1 33.88 1.80 -5 -12 1 31.66 2.18 5 12 -1 30.28 2.01 5 12 0 195.04 4.82 5 -12 0 199.02 4.67 -5 -12 0 195.63 5.08 -5 -12 0 198.29 4.02 -5 12 0 203.85 4.67 -5 12 -1 23.02 1.81 -5 -12 -1 20.43 2.09 5 -12 1 21.96 1.59 -5 12 -2 93.88 3.14 -5 -12 -2 93.19 3.37 5 -12 2 90.40 2.49 -5 12 -3 14.35 2.01 -5 -12 -3 10.11 2.05 -5 -12 -4 6.19 2.08 -5 12 -4 1.33 2.01 -5 12 -5 31.73 2.78 -5 -12 -5 33.28 2.63 -5 12 -6 15.87 2.48 -5 -12 -6 20.22 2.43 -5 12 -7 1.35 2.28 -5 -12 -7 1.02 2.10 -5 12 -8 18.43 2.82 -5 -12 -8 16.55 2.61 -5 -12 -9 1.06 2.44 -5 12 -9 5.48 2.58 5 13 -11 -1.98 1.89 5 -13 -11 1.71 2.51 5 -13 -10 4.09 2.48 -5 13 10 -3.71 2.21 5 13 -10 1.66 1.87 5 13 -10 0.60 1.94 -5 13 9 0.30 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108.56 4.11 -5 -13 -6 4.13 2.16 -5 13 -6 -1.25 2.12 -5 -13 -7 2.47 2.19 -5 13 -7 1.69 2.31 -5 13 -8 14.55 2.74 -5 -13 -8 16.10 2.62 -5 13 -9 0.80 2.61 -5 -13 -9 -4.03 2.36 5 14 -11 1.57 1.99 5 -14 -11 3.54 2.57 5 -14 -10 -2.58 2.41 5 14 -10 3.04 1.90 5 14 -10 -0.59 1.97 -5 14 10 -0.73 2.25 5 14 -9 18.28 2.20 -5 14 9 14.58 2.47 5 -14 -9 12.40 2.67 5 14 -9 13.78 2.27 5 14 -8 1.93 1.88 5 -14 -8 -1.36 2.25 5 14 -8 -1.46 1.72 5 14 -7 146.74 4.31 5 14 -7 137.33 4.13 -5 14 7 144.96 4.50 5 -14 -7 143.94 4.75 5 14 -6 0.00 1.75 -5 14 6 2.08 2.08 5 -14 -6 0.69 2.20 5 14 -6 -0.72 1.79 5 14 -5 9.00 1.75 -5 14 5 10.94 2.04 5 -14 -5 6.60 2.22 5 14 -5 11.32 1.98 -5 14 4 48.58 2.51 5 14 -4 50.66 2.50 5 14 -4 51.19 2.34 -5 14 4 48.28 1.74 5 -14 -4 47.04 2.73 -5 14 3 128.74 3.15 5 14 -3 134.56 3.94 5 14 -3 130.76 3.68 -5 14 3 127.33 3.87 5 -14 -3 140.02 4.09 5 14 -2 24.74 1.90 5 -14 -2 27.12 2.05 -5 14 2 25.18 1.57 -5 -14 2 25.84 2.13 5 -14 -1 128.98 3.68 5 14 -1 129.34 3.74 -5 14 1 132.24 3.47 -5 -14 1 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0.51 2.04 -6 -10 -5 22.63 2.37 -6 10 -5 26.91 2.61 -6 10 -6 39.45 3.07 -6 -10 -6 35.47 2.72 -6 10 -7 -1.51 2.33 -6 -10 -7 1.00 2.27 -6 10 -8 2.66 2.52 -6 -10 -8 0.06 2.21 -6 10 -9 3.00 2.83 -6 -10 -9 2.87 2.43 6 -11 -11 2.15 2.55 6 11 -11 3.00 2.26 6 11 -10 5.29 2.19 6 -11 -10 5.11 2.57 -6 11 10 4.98 2.51 6 -11 -9 1.12 2.42 6 11 -9 1.14 2.08 -6 11 9 1.27 2.26 6 11 -9 0.94 1.65 6 11 -8 21.89 2.40 -6 11 8 20.57 2.64 6 -11 -8 18.11 2.58 6 11 -8 19.20 1.87 6 -11 -7 46.56 3.02 6 11 -7 52.27 2.35 6 11 -7 47.12 2.84 -6 11 7 43.23 2.89 6 11 -6 2.49 1.91 -6 11 6 2.40 2.06 6 -11 -6 -0.07 2.17 6 11 -6 4.57 1.62 -6 11 5 6.25 2.02 6 11 -5 8.51 1.57 6 11 -5 4.55 1.86 6 -11 -5 6.08 2.19 6 -11 -4 -1.51 1.94 6 11 -4 1.50 1.84 -6 11 4 0.18 1.76 6 11 -4 1.42 1.41 -6 -11 3 9.16 1.62 6 11 -3 4.13 1.47 6 11 -3 8.83 1.80 6 -11 -3 7.52 2.02 -6 11 3 7.75 1.04 -6 11 3 8.33 1.90 -6 -11 2 52.19 2.05 6 -11 -2 50.02 2.52 -6 11 2 54.36 1.90 6 11 -2 50.22 2.54 6 11 -2 57.57 2.38 -6 11 1 72.07 2.37 -6 -11 1 69.86 2.20 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3.81 2.50 6 13 -10 -0.04 2.08 6 13 -10 -1.08 1.81 6 -13 -9 4.66 2.46 6 13 -9 3.54 2.02 -6 13 9 4.97 2.43 6 13 -9 4.68 1.87 6 13 -8 12.50 2.25 -6 13 8 9.15 2.44 6 13 -8 17.13 1.98 6 -13 -8 16.36 2.57 6 -13 -7 18.57 2.54 -6 13 7 18.24 2.41 6 13 -7 17.36 2.22 6 13 -7 20.59 1.95 -6 13 6 18.94 2.38 6 -13 -6 13.98 2.45 6 13 -6 12.50 2.15 6 13 -6 11.21 1.84 6 13 -5 20.88 2.19 6 -13 -5 24.16 2.53 6 13 -5 21.30 1.91 -6 13 5 24.04 2.45 -6 13 4 1.59 1.02 6 13 -4 -1.76 1.46 6 -13 -4 -1.53 1.95 -6 13 4 4.87 1.95 6 13 -4 3.13 1.85 6 13 -3 2.02 1.59 6 13 -3 4.76 1.84 6 -13 -3 3.65 1.89 -6 13 3 4.22 1.89 -6 13 3 4.74 1.17 6 13 -2 56.30 2.76 6 -13 -2 53.85 2.59 -6 13 2 54.19 2.04 6 13 -2 54.57 2.48 -6 -13 1 84.42 3.30 -6 -13 1 83.87 2.34 -6 13 1 86.41 2.67 6 13 -1 79.49 2.93 6 -13 -1 78.43 2.98 -6 13 0 21.89 1.94 6 -13 0 22.74 1.92 -6 -13 0 22.42 2.18 -6 -13 0 21.35 1.25 -6 -13 -1 9.63 2.06 -6 13 -1 6.09 1.85 6 -13 1 6.92 1.65 -6 -13 -2 0.70 2.08 -6 13 -2 2.21 1.80 6 -13 2 0.80 1.44 6 -13 3 90.12 2.37 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2.31 6 15 -4 42.58 2.54 -6 15 4 43.53 1.73 6 15 -3 1.75 1.88 -6 15 3 3.10 1.86 6 -15 -3 5.86 2.12 -6 15 3 1.39 1.32 6 15 -3 1.07 1.70 -6 -15 2 12.17 2.20 -6 15 2 15.67 1.62 6 -15 -2 16.57 2.08 6 15 -2 16.27 1.99 6 15 -1 95.53 3.40 -6 -15 1 107.82 3.78 6 -15 -1 99.07 3.29 -6 15 1 94.69 3.00 6 -15 0 21.47 2.01 -6 -15 0 31.02 2.44 -6 15 0 27.61 2.05 -6 -15 -1 0.57 2.11 -6 15 -1 2.93 1.88 6 -15 1 2.31 1.58 -6 -15 -2 123.94 4.24 -6 15 -2 133.37 4.14 6 -15 2 133.21 3.35 -6 -15 -3 0.74 2.18 -6 15 -3 -1.90 2.02 -6 -15 -4 246.51 6.61 -6 15 -4 248.11 6.50 -6 15 -5 2.93 2.20 -6 -15 -5 0.83 2.12 -6 15 -6 2.06 2.29 -6 -15 -6 1.79 2.37 -6 15 -7 11.88 2.74 -6 -15 -7 11.84 2.55 -6 15 -8 -0.43 2.48 -6 -15 -8 -1.44 2.40 6 16 -10 15.60 2.39 6 -16 -10 16.61 2.86 -6 16 10 13.55 2.67 6 16 -10 16.26 2.30 6 16 -9 11.78 2.08 6 16 -9 13.83 2.27 -6 16 9 12.47 2.53 6 -16 -9 15.39 2.82 -6 16 8 5.20 2.38 6 16 -8 2.28 2.02 6 16 -8 3.92 1.92 6 -16 -8 4.44 2.42 -6 16 7 5.78 2.31 6 16 -7 9.42 2.07 6 -16 -7 6.23 2.44 6 16 -7 8.17 1.95 6 -16 -6 26.14 2.68 -6 16 6 22.01 2.51 6 16 -6 20.36 2.21 6 16 -6 24.25 2.14 -6 16 5 1.23 2.15 6 -16 -5 6.05 2.29 6 16 -5 2.19 1.71 6 16 -5 2.57 1.90 -6 16 4 54.81 2.87 -6 16 4 53.75 2.02 6 -16 -4 52.50 3.05 6 16 -4 58.50 2.68 6 16 -4 55.12 2.83 -6 16 3 2.34 1.36 6 -16 -3 2.32 2.10 6 16 -3 3.24 1.75 -6 16 3 -0.75 1.84 6 -16 -2 -0.24 1.83 -6 16 2 1.46 1.54 -6 -16 2 0.49 1.97 6 16 -2 5.23 1.90 6 -16 -1 -0.64 1.82 -6 -16 1 -0.22 2.01 6 16 -1 1.54 1.88 -6 16 1 -0.40 1.61 6 -16 0 133.78 3.87 -6 -16 0 138.81 4.42 6 16 0 140.71 4.26 -6 16 0 136.61 3.92 -6 -16 -1 1.83 2.17 -6 16 -1 -0.80 1.88 6 -16 1 0.36 1.66 -6 16 -2 15.93 2.31 6 -16 2 12.33 1.55 -6 -16 -2 17.48 2.46 -6 16 -3 11.16 2.24 -6 -16 -3 15.68 2.40 -6 -16 -4 10.91 2.45 -6 16 -4 10.84 2.38 -6 -16 -5 6.47 2.33 -6 16 -5 3.27 2.25 -6 16 -6 4.45 2.39 -6 -16 -6 1.32 2.31 -6 -16 -7 12.83 2.62 -6 16 -7 9.32 2.58 -6 -16 -8 -0.14 2.52 -6 16 -8 -0.30 2.53 6 17 -10 2.11 2.08 -6 17 10 3.12 2.26 6 -17 -10 -0.89 2.53 6 17 -10 2.69 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135.76 3.75 -8 -5 -4 6.34 2.03 -8 5 -4 5.99 1.60 -8 5 -4 4.60 2.27 -8 5 -5 4.32 2.39 -8 -5 -5 5.25 1.92 -8 5 -6 4.25 2.39 -8 5 -7 20.17 2.81 -8 -5 -7 22.79 2.55 -8 5 -8 7.26 2.72 8 -6 -11 28.63 3.24 8 6 -11 26.25 3.07 -8 6 11 25.58 3.16 8 6 -10 3.44 2.51 8 -6 -10 3.29 2.48 -8 6 10 7.13 2.61 -8 6 9 -1.22 2.49 8 6 -9 3.15 2.44 8 -6 -9 0.86 2.45 8 6 -8 112.73 4.32 -8 6 8 117.06 4.45 8 -6 -8 112.56 4.46 -8 -6 8 111.73 4.36 8 -6 -7 12.62 2.53 -8 -6 7 7.77 2.43 -8 6 7 12.97 2.49 8 6 -7 8.44 2.45 8 6 -6 125.16 4.38 8 6 -6 122.68 3.13 -8 -6 6 123.56 4.21 -8 6 6 124.69 4.35 8 -6 -6 125.08 4.48 -8 6 5 29.03 2.62 8 -6 -5 32.18 2.77 -8 -6 5 30.49 2.56 8 6 -5 28.16 2.65 8 6 -4 -0.39 2.05 8 -6 -4 3.02 2.19 -8 6 4 -1.14 2.24 -8 -6 4 2.23 1.95 8 -6 -3 72.57 3.24 8 6 -3 68.41 3.11 -8 6 3 74.93 3.16 -8 -6 3 74.28 2.89 -8 6 2 2.20 1.87 8 -6 -2 5.75 2.01 -8 6 2 2.17 1.31 -8 -6 2 4.61 1.70 8 6 -2 7.84 1.98 -8 6 1 54.26 2.28 -8 -6 1 57.70 2.59 8 6 -1 55.76 2.80 8 -6 -1 54.92 2.75 -8 6 0 20.42 1.92 8 6 0 19.46 2.20 8 -6 0 22.02 2.23 -8 -6 0 20.80 1.82 -8 6 -1 95.18 3.33 8 -6 1 94.32 3.23 -8 -6 -1 94.96 3.52 -8 -6 -2 0.88 1.87 -8 6 -2 2.03 2.01 8 -6 2 4.05 1.66 -8 6 -3 -0.84 2.11 -8 -6 -3 1.20 1.92 -8 6 -3 4.22 1.67 -8 6 -4 9.20 2.35 -8 -6 -4 8.82 2.03 -8 6 -4 5.93 1.61 -8 -6 -5 6.36 2.06 -8 6 -5 10.23 2.53 -8 6 -6 7.07 2.44 -8 -6 -6 4.00 2.06 -8 -6 -7 -0.03 2.14 -8 6 -7 2.67 2.46 -8 6 -8 35.18 3.48 8 7 -11 6.21 2.66 -8 7 11 4.42 2.77 8 -7 -11 4.00 2.74 8 7 -10 -0.32 2.37 -8 7 10 1.48 2.58 8 -7 -10 -2.94 2.36 8 -7 -9 4.02 2.42 8 7 -9 0.88 2.31 -8 7 9 3.73 2.61 8 7 -8 11.65 2.50 8 -7 -8 10.91 2.50 -8 7 8 8.46 2.46 -8 -7 7 153.17 5.01 -8 7 7 164.71 5.18 8 -7 -7 160.14 5.16 8 7 -7 163.79 5.13 8 -7 -6 6.24 2.37 -8 7 6 5.07 2.25 -8 -7 6 4.81 2.25 8 7 -6 6.84 1.45 8 7 -6 7.62 2.43 8 7 -5 0.20 2.13 -8 -7 5 -0.37 2.12 8 -7 -5 3.29 2.32 -8 7 5 -1.83 2.10 -8 -7 4 53.55 2.73 8 7 -4 54.84 2.97 8 -7 -4 57.05 3.07 -8 7 4 59.20 3.23 8 -7 -3 124.45 4.07 8 7 -3 115.37 3.94 -8 7 3 114.98 3.95 -8 -7 3 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8 -8 -5 1.57 2.24 -8 8 5 -1.57 2.11 8 8 -5 3.95 1.55 -8 -8 5 2.35 2.11 8 8 -5 2.37 2.09 -8 8 4 62.99 3.12 -8 -8 4 63.87 2.86 8 -8 -4 58.92 3.14 8 8 -4 58.13 3.02 8 8 -3 1.46 1.91 -8 8 3 0.03 1.99 -8 -8 3 3.32 1.85 8 -8 -3 -2.62 2.16 -8 8 3 -2.09 1.11 8 8 -2 1.21 1.93 -8 8 2 2.28 2.05 -8 -8 2 0.38 1.63 -8 8 2 1.34 1.35 8 -8 -2 0.57 2.05 -8 -8 1 23.11 1.98 -8 8 1 22.49 1.79 8 -8 -1 22.64 2.30 8 8 -1 21.49 2.29 8 -8 0 2.64 2.03 -8 -8 0 -0.60 1.61 8 8 0 -0.44 2.00 -8 8 0 3.40 1.65 -8 -8 -1 45.71 2.25 8 -8 1 50.73 2.53 -8 8 -1 50.63 2.59 -8 -8 -1 49.46 2.83 -8 8 -2 0.86 1.96 8 -8 2 2.29 1.62 -8 -8 -2 5.11 2.01 -8 8 -3 20.85 2.46 -8 -8 -3 20.41 2.42 -8 -8 -4 6.33 1.99 -8 8 -4 4.05 2.16 -8 8 -4 3.82 1.46 -8 -8 -5 13.77 2.24 -8 8 -5 6.74 2.34 -8 -8 -6 12.86 2.45 -8 8 -6 10.82 2.53 -8 8 -7 5.97 2.64 -8 -8 -7 14.91 2.47 -8 -8 -8 2.42 2.33 -8 8 -8 1.26 2.74 8 9 -11 7.02 2.58 8 -9 -11 7.81 2.84 -8 9 10 7.89 2.74 8 -9 -10 9.44 2.79 8 9 -10 6.86 2.52 8 -9 -9 -0.56 2.41 8 9 -9 0.88 2.24 -8 9 8 83.81 3.94 8 9 -8 87.91 3.92 8 -9 -8 92.97 4.14 8 9 -7 5.80 2.30 8 9 -7 8.12 1.52 -8 9 7 5.34 2.34 8 -9 -7 4.45 2.32 8 9 -6 31.57 2.72 8 -9 -6 33.81 2.89 -8 -9 6 31.73 2.69 8 9 -6 40.67 2.05 -8 9 6 36.99 2.87 8 -9 -5 24.40 2.55 8 9 -5 21.93 1.81 -8 9 5 19.67 2.54 -8 -9 5 23.38 2.34 8 9 -5 24.04 2.43 8 9 -4 67.24 3.20 8 -9 -4 63.51 3.27 -8 -9 4 65.39 2.97 -8 9 4 63.81 3.13 8 -9 -3 77.96 3.32 -8 9 3 72.85 3.26 8 9 -3 66.81 3.20 -8 9 3 71.99 2.07 -8 -9 3 71.28 2.83 8 9 -2 66.47 3.11 -8 9 2 62.15 3.06 -8 9 2 69.26 2.33 -8 -9 2 67.69 2.66 8 -9 -2 73.03 3.19 8 9 -1 2.15 1.91 -8 9 1 3.12 1.56 8 -9 -1 2.27 1.94 -8 -9 1 2.82 1.67 -8 -9 0 -1.50 1.69 -8 9 0 1.94 1.70 8 -9 0 -0.94 1.85 -8 -9 -1 12.10 2.20 -8 -9 -1 10.24 1.67 -8 9 -1 13.12 2.10 8 -9 1 10.91 2.07 -8 -9 -2 5.68 2.02 -8 9 -2 5.64 2.05 8 -9 2 5.05 1.71 -8 -9 -2 4.73 1.55 -8 -9 -3 14.68 2.23 -8 9 -3 15.68 2.26 8 -9 3 12.64 1.63 -8 -9 -4 63.27 3.18 -8 9 -4 64.83 3.41 -8 9 -5 29.20 2.83 -8 -9 -5 33.37 2.71 -8 -9 -6 6.07 2.33 -8 9 -6 3.64 2.51 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2.11 8 13 -5 25.36 2.50 -8 13 5 29.25 2.77 8 -13 -4 -2.12 2.16 -8 -13 4 3.74 1.80 -8 13 4 1.24 2.15 8 13 -4 0.42 1.73 8 13 -4 1.17 1.99 -8 -13 3 32.11 2.21 -8 13 3 36.06 1.65 8 13 -3 44.13 2.45 8 13 -3 29.07 2.58 8 -13 -3 32.17 2.63 -8 13 3 32.11 2.67 8 -13 -2 136.01 4.32 -8 -13 2 138.83 3.74 -8 13 2 133.91 3.57 8 13 -2 142.02 4.57 -8 -13 1 99.27 2.95 -8 13 1 102.56 3.18 -8 -13 1 95.31 3.93 8 -13 -1 101.18 3.59 8 -13 0 35.28 2.37 -8 -13 0 31.15 2.66 -8 13 0 36.57 2.36 -8 -13 0 40.93 1.87 -8 -13 -1 34.49 1.74 -8 -13 -1 37.65 2.77 8 -13 1 37.23 2.35 -8 13 -1 35.84 2.44 8 -13 2 3.05 1.52 -8 -13 -2 4.66 2.20 -8 13 -2 3.45 2.02 -8 -13 -3 9.27 2.24 -8 13 -3 6.50 2.22 -8 13 -4 102.93 4.13 -8 -13 -4 92.13 3.99 -8 -13 -5 8.10 2.42 -8 13 -5 3.07 2.32 -8 13 -6 1.08 2.53 -8 -13 -6 -0.65 2.26 -8 13 -7 2.96 2.59 -8 -13 -7 5.71 2.52 8 -14 -10 3.64 2.74 -8 14 10 9.00 2.72 8 14 -10 3.50 2.44 8 -14 -9 -0.76 2.50 -8 14 9 5.74 2.46 8 14 -9 2.35 2.27 8 -14 -8 24.94 2.98 8 14 -8 23.30 2.07 8 14 -8 22.46 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44.75 2.69 10 -2 -1 43.58 2.75 -10 2 1 43.98 2.76 10 2 -1 48.62 2.89 -10 -2 0 33.81 2.45 10 2 0 31.89 2.59 10 -2 0 40.43 2.69 10 -2 1 56.25 2.94 10 2 1 53.76 3.07 -10 -2 -2 0.59 1.88 -10 2 -3 2.52 1.84 -10 -2 -3 5.49 1.94 -10 -2 -4 1.03 1.94 -10 2 -4 -1.08 1.82 -10 2 -4 0.05 2.40 -10 2 -5 16.46 2.65 -10 -2 -5 12.98 2.16 -10 2 -6 15.08 2.90 10 -3 -10 7.73 2.82 -10 -3 10 2.05 2.67 -10 3 10 5.30 2.71 10 3 -10 0.93 2.55 10 3 -9 6.13 2.57 -10 -3 9 5.98 2.75 10 -3 -9 4.30 2.55 -10 3 9 7.32 2.68 -10 -3 8 8.43 2.64 10 3 -8 8.81 2.58 10 -3 -8 10.61 2.69 -10 3 8 7.22 2.73 -10 3 7 11.53 2.65 10 -3 -7 10.67 2.49 10 3 -7 11.27 2.55 -10 -3 7 12.62 2.58 10 -3 -6 9.72 2.46 10 3 -6 18.12 2.67 -10 3 6 17.69 2.65 -10 -3 6 17.75 2.68 10 -3 -5 13.85 2.50 -10 -3 5 15.34 2.52 -10 3 5 9.85 2.50 10 3 -5 14.33 2.58 -10 -3 4 74.41 3.34 -10 3 4 64.97 3.46 10 3 -4 60.96 3.35 10 -3 -4 66.18 3.51 -10 3 3 6.40 2.23 -10 -3 3 7.80 2.16 10 3 -3 2.89 2.15 -10 3 3 7.46 1.42 10 -3 -3 9.00 2.40 -10 3 2 12.11 1.65 10 3 -2 10.63 2.21 -10 3 2 12.51 2.33 10 -3 -2 15.01 2.38 -10 -3 2 16.70 2.58 -10 3 1 14.80 2.26 10 3 -1 16.33 2.32 -10 -3 1 11.94 2.10 -10 3 1 14.47 1.87 10 -3 -1 16.53 2.28 -10 -3 0 1.48 1.96 -10 3 0 -0.94 1.88 10 3 0 2.18 2.02 10 -3 0 -1.30 1.95 10 -3 1 431.75 9.74 10 3 1 435.64 9.92 -10 3 -1 454.99 9.74 10 -3 2 2.05 2.04 -10 3 -2 2.15 2.11 -10 -3 -2 4.59 2.01 -10 3 -3 -1.73 2.14 -10 -3 -3 -1.07 1.85 -10 3 -3 1.22 1.78 -10 -3 -4 4.74 2.05 -10 3 -4 1.64 2.34 -10 3 -4 5.24 1.85 -10 -3 -5 6.76 2.08 -10 3 -5 3.69 2.41 -10 3 -6 3.08 2.68 10 4 -10 3.30 2.68 -10 4 10 1.98 2.58 10 -4 -10 5.93 2.70 -10 -4 9 21.50 3.06 10 4 -9 24.99 2.97 10 -4 -9 22.48 3.01 -10 4 9 24.32 3.16 -10 -4 8 10.19 2.73 -10 4 8 13.79 2.69 10 -4 -8 14.81 2.78 10 4 -8 10.43 2.61 10 -4 -7 57.03 3.55 -10 4 7 65.62 3.63 10 4 -7 70.14 3.69 -10 -4 7 66.40 3.59 -10 4 6 29.90 2.86 10 4 -6 29.18 2.85 -10 -4 6 25.72 2.71 10 -4 -6 26.87 2.82 10 -4 -5 4.67 2.26 -10 -4 5 4.64 2.34 10 4 -5 3.37 2.23 -10 4 5 1.39 2.27 10 -4 -4 18.27 2.56 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17.42 2.69 10 5 -7 24.44 2.81 10 -5 -6 4.37 2.39 10 5 -6 5.33 2.32 -10 -5 6 4.12 2.42 -10 5 6 3.58 2.39 -10 5 5 1.26 2.29 -10 -5 5 1.27 2.30 10 -5 -5 -0.49 2.09 10 5 -5 -0.44 2.16 10 5 -4 2.36 2.13 10 -5 -4 -1.49 2.17 -10 -5 4 1.96 2.14 -10 5 4 -1.68 2.29 -10 -5 3 7.28 2.08 -10 5 3 5.14 1.37 -10 5 3 8.39 2.27 10 -5 -3 7.43 2.31 10 5 -3 6.23 2.15 10 -5 -2 6.68 2.22 -10 5 2 5.47 1.57 -10 5 2 11.53 2.26 -10 -5 2 8.10 2.08 10 5 -2 8.73 2.23 10 5 -1 4.00 2.09 -10 5 1 3.68 1.73 10 -5 -1 0.04 2.03 -10 -5 1 4.08 1.98 -10 5 1 3.83 2.14 10 -5 0 15.61 2.20 10 5 0 18.17 2.38 -10 -5 0 11.97 2.04 -10 5 0 10.03 1.93 -10 -5 -1 7.49 2.00 -10 -5 -1 4.82 2.09 10 -5 1 5.45 2.03 -10 5 -1 -1.25 1.98 -10 5 -2 37.72 2.70 -10 -5 -2 38.59 2.77 10 -5 2 38.66 2.51 -10 5 -3 2.87 1.78 -10 -5 -3 5.10 2.05 -10 5 -3 4.19 2.26 -10 -5 -4 2.17 1.96 -10 5 -4 0.37 2.21 -10 5 -5 1.39 2.56 -10 -5 -5 4.23 2.12 -10 -5 -6 2.21 2.21 -10 5 -6 -0.69 2.49 10 6 -10 0.56 2.65 10 -6 -10 6.63 2.79 -10 6 10 0.70 2.58 -10 -6 9 20.40 3.04 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17.21 2.54 -10 6 -5 61.73 3.63 -10 -6 -5 54.27 3.13 -10 -6 -6 4.45 2.27 -10 6 -6 -1.32 2.46 -10 7 10 7.89 2.74 10 -7 -10 6.89 2.84 10 7 -10 9.74 2.87 -10 7 9 18.03 2.99 10 7 -9 18.14 2.94 10 -7 -9 21.87 3.05 10 -7 -8 21.64 2.88 10 7 -8 19.06 2.78 -10 7 8 21.60 2.84 -10 -7 8 24.13 3.00 10 -7 -7 8.55 2.58 -10 -7 7 10.90 2.49 10 7 -7 9.55 2.57 -10 7 7 8.64 2.57 10 7 -6 93.17 4.05 -10 7 6 93.98 4.13 -10 -7 6 94.88 3.96 10 -7 -6 104.11 4.29 -10 -7 5 14.82 2.43 10 -7 -5 19.25 2.66 10 7 -5 17.64 2.48 -10 7 5 18.77 2.74 -10 -7 4 18.33 2.32 -10 7 4 22.09 2.91 10 7 -4 20.23 2.55 10 -7 -4 17.94 2.46 -10 7 3 8.46 2.42 -10 -7 3 10.73 2.15 10 7 -3 8.85 2.27 10 -7 -3 10.20 2.28 -10 7 2 2.16 2.21 -10 -7 2 2.65 1.90 -10 7 2 0.07 1.55 10 7 -2 1.68 2.08 10 -7 -2 1.23 2.21 -10 -7 1 211.13 5.42 10 -7 -1 211.32 5.87 10 7 -1 213.33 6.02 -10 7 1 209.80 5.19 -10 -7 0 32.38 2.34 10 7 0 36.33 2.81 10 -7 0 33.85 2.47 -10 7 0 37.87 2.37 -10 -7 -1 2.59 1.89 10 -7 1 3.41 1.87 -10 7 -1 0.08 1.93 -10 -7 -1 1.72 2.09 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76.57 3.45 -10 -10 1 75.03 2.93 10 10 -1 77.39 3.65 -10 10 1 71.23 2.81 -10 10 0 13.16 1.97 -10 -10 0 16.69 2.06 -10 -10 0 13.28 2.46 10 -10 0 14.86 2.22 10 -10 1 5.02 1.86 -10 -10 -1 0.20 2.18 -10 -10 -1 4.53 2.15 -10 10 -1 5.78 2.09 -10 10 -2 -1.65 2.15 10 -10 2 0.30 1.67 -10 -10 -2 2.01 2.24 -10 10 -3 29.76 2.79 -10 -10 -3 28.21 2.74 -10 -10 -4 7.07 2.20 -10 10 -4 8.08 2.37 -10 -10 -5 6.79 2.32 -10 10 -5 4.05 2.48 10 -11 -9 1.23 2.55 -10 11 9 4.20 2.63 10 11 -9 2.67 2.50 10 11 -8 10.49 2.53 10 -11 -8 15.43 2.79 -10 11 7 4.39 2.54 10 11 -7 2.66 2.35 10 -11 -7 2.53 2.49 10 11 -6 6.90 2.49 -10 -11 6 9.18 2.47 10 -11 -6 7.70 2.52 -10 11 6 11.01 2.61 10 -11 -5 7.73 2.56 10 11 -5 7.95 2.41 -10 11 5 6.31 2.53 -10 -11 5 9.81 2.28 10 11 -4 18.42 2.53 10 -11 -4 23.80 2.68 -10 -11 4 23.13 2.37 -10 11 4 20.86 2.66 10 11 -3 33.79 2.71 -10 11 3 30.83 2.89 10 -11 -3 32.29 2.72 -10 -11 3 33.32 2.41 10 11 -2 8.18 2.16 -10 -11 2 8.67 1.98 10 -11 -2 9.30 2.31 -10 11 2 9.55 2.37 -10 11 2 6.10 1.61 -10 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-5 10.48 2.76 12 -15 -4 20.76 2.71 12 15 -4 15.01 2.75 -12 15 4 17.29 3.02 -12 15 3 31.64 3.24 12 -15 -3 32.29 3.03 -12 15 2 2.93 2.57 -12 -15 2 2.22 2.66 12 -15 -1 6.38 2.44 -12 -15 1 8.40 2.78 -12 -15 0 3.96 2.67 -12 -15 -1 -3.14 2.46 -12 15 -1 0.94 2.19 12 16 -5 14.86 2.85 -12 16 5 12.82 2.87 12 -16 -5 7.93 2.75 12 16 -4 3.20 2.51 12 -16 -4 0.82 2.29 -12 16 4 1.57 2.70 -12 16 3 12.45 2.88 -12 -16 3 10.77 2.87 12 -16 -3 15.55 2.68 -12 -16 2 24.22 3.26 -12 16 2 18.35 2.92 12 -16 -2 26.36 2.90 -12 -16 1 5.34 2.67 12 -16 -1 1.21 2.33 -12 -16 0 16.40 2.92 12 -17 -4 2.34 2.50 -12 17 4 -0.73 2.72 -12 -17 3 26.11 3.24 -12 17 3 17.35 2.98 12 -17 -3 17.64 2.69 -12 17 2 10.61 2.77 -12 -17 2 12.39 2.90 12 -17 -2 5.17 2.48 12 -17 -1 48.99 3.21 -12 -17 1 53.52 3.82 -12 -18 3 14.79 3.09 -12 18 3 13.77 3.03 12 -18 -3 9.51 2.49 -12 18 2 -0.20 2.55 -12 -18 2 3.62 2.75 12 -18 -2 1.99 2.37 -13 0 6 22.54 3.09 13 0 -6 19.34 2.99 -13 0 5 -1.42 2.55 13 0 -5 -2.85 2.40 -13 0 4 -2.21 2.41 13 0 -4 -3.57 2.27 -13 0 3 1.13 2.53 13 0 -3 -4.60 2.30 -13 0 2 -0.06 2.94 13 0 -2 1.41 2.38 13 0 -1 1.94 2.38 -13 0 1 13.30 2.58 -13 0 0 -0.81 2.22 13 0 0 -2.14 2.26 -13 0 0 0.85 2.21 -13 0 -1 -2.48 2.19 -13 0 -1 3.24 2.29 -13 -1 6 -0.59 2.65 13 1 -6 -0.65 2.42 13 -1 -6 2.17 2.53 -13 1 6 2.93 2.74 13 -1 -5 -0.39 2.40 -13 -1 5 2.14 2.62 13 1 -5 1.32 2.48 -13 1 5 3.65 2.62 13 1 -4 8.41 2.56 -13 1 4 7.67 2.65 -13 -1 4 8.34 2.59 13 -1 -4 8.06 2.59 13 1 -3 19.08 2.75 13 -1 -3 16.52 2.74 -13 -1 3 16.86 2.73 -13 1 3 22.12 2.92 13 -1 -2 0.47 2.36 -13 -1 2 12.35 2.78 -13 1 2 2.85 2.41 13 1 -2 2.22 2.33 13 -1 -1 32.92 2.89 13 1 -1 30.01 3.06 -13 1 1 31.94 2.93 -13 -1 1 28.14 2.76 13 1 0 21.76 2.86 -13 1 0 22.52 2.67 -13 -1 0 21.41 2.65 -13 1 0 23.57 2.53 13 -1 0 23.41 2.73 -13 1 -1 0.52 2.31 -13 -1 -1 4.05 2.25 -13 1 -1 0.84 2.16 -13 -1 -1 -2.97 2.22 13 2 -6 7.64 2.61 -13 2 6 4.21 2.76 13 -2 -6 9.65 2.78 -13 -2 6 4.55 2.68 13 2 -5 11.60 2.68 -13 2 5 9.03 2.77 13 -2 -5 10.51 2.67 -13 -2 5 10.88 2.81 13 -2 -4 2.57 2.50 13 2 -4 2.46 2.40 -13 2 4 4.23 2.67 -13 -2 4 4.53 2.44 -13 -2 3 10.76 2.60 13 -2 -3 6.14 2.40 -13 2 3 11.17 2.81 13 2 -3 9.99 2.61 -13 -2 2 7.21 2.50 13 2 -2 8.71 2.46 13 -2 -2 9.12 2.54 -13 2 2 6.30 2.48 13 2 -1 -2.36 2.35 13 -2 -1 2.67 2.18 -13 2 1 2.28 2.31 -13 -2 1 2.61 2.24 -13 -2 0 3.15 2.23 -13 2 0 5.01 2.45 -13 2 0 2.96 2.06 13 2 0 1.18 2.33 13 -2 0 0.03 2.30 -13 -2 -1 12.33 2.40 -13 -2 -1 7.47 2.42 -13 2 -1 8.49 2.37 13 -2 1 8.07 2.46 -13 2 -1 4.66 2.28 -13 3 6 0.73 2.69 13 -3 -6 1.51 2.62 13 3 -6 3.41 2.56 13 -3 -5 -0.87 2.45 13 3 -5 -0.50 2.36 -13 -3 5 1.42 2.52 -13 3 5 7.76 2.66 -13 3 4 4.04 2.60 13 3 -4 3.41 2.45 -13 -3 4 6.34 2.55 13 -3 -4 3.93 2.58 13 -3 -3 17.20 2.64 -13 -3 3 27.49 2.78 -13 3 3 17.29 3.08 13 3 -3 14.61 2.68 13 3 -2 27.95 2.90 13 -3 -2 26.77 2.94 -13 3 2 21.44 2.78 -13 -3 2 26.70 2.82 13 3 -1 2.33 2.45 13 -3 -1 -0.95 2.24 -13 3 1 3.01 2.32 -13 -3 1 2.70 2.68 -13 3 0 3.43 2.35 13 3 0 2.59 2.47 -13 -3 0 -0.04 2.20 -13 3 0 -0.73 2.04 -13 -3 -1 32.68 3.00 13 -3 1 33.44 2.99 -13 -3 -1 32.06 2.77 -13 3 -1 32.22 2.84 -13 3 -1 30.11 2.83 -13 4 6 6.43 2.74 -13 -4 6 6.61 2.68 13 4 -6 5.41 2.54 13 -4 -6 4.11 2.67 13 -4 -5 6.65 2.68 -13 -4 5 8.44 2.74 -13 4 5 8.98 2.78 13 4 -5 4.36 2.53 13 4 -4 72.87 3.93 13 -4 -4 60.71 3.84 -13 -4 4 79.63 3.84 -13 4 4 69.78 3.98 13 4 -3 39.24 3.23 13 -4 -3 39.48 3.15 -13 4 3 43.25 3.65 -13 -4 3 39.45 3.10 13 -4 -2 3.07 2.40 -13 4 2 6.73 2.50 -13 -4 2 3.93 2.43 13 4 -2 9.63 2.60 -13 -4 1 2.12 2.51 13 4 -1 0.49 2.37 -13 4 1 -0.72 2.33 13 -4 -1 -1.06 2.24 -13 -4 0 24.31 2.68 13 4 0 31.66 3.09 -13 4 0 26.12 2.83 -13 4 0 25.88 2.56 13 -4 1 11.02 2.54 -13 -4 -1 19.14 2.72 -13 4 -1 16.43 2.52 -13 4 -1 14.93 2.63 -13 -4 -1 15.21 2.43 13 5 -6 8.99 2.62 13 -5 -6 6.46 2.72 -13 -5 6 6.07 2.71 -13 5 6 5.84 2.78 -13 5 5 -2.94 2.59 13 5 -5 4.97 2.51 -13 -5 5 0.92 2.49 13 -5 -5 3.17 2.56 13 -5 -4 28.82 3.15 -13 -5 4 29.38 3.02 13 5 -4 30.63 3.12 -13 5 4 35.92 3.38 13 -5 -3 10.64 2.62 -13 5 3 9.47 2.59 13 5 -3 11.40 2.58 -13 -5 3 10.93 2.42 13 5 -2 1.93 2.53 -13 -5 2 2.42 2.35 -13 5 2 1.03 2.31 13 -5 -2 5.51 2.30 13 5 -1 0.07 2.45 -13 -5 1 -0.68 2.36 13 -5 -1 -2.53 2.17 -13 5 1 -3.26 2.35 -13 -5 0 24.77 2.73 13 -5 0 23.45 2.70 -13 5 0 28.52 2.60 13 -5 1 31.13 2.90 -13 5 -1 33.09 2.80 -13 -5 -1 33.39 3.08 13 -6 -6 4.83 2.74 -13 6 6 1.43 2.61 13 6 -6 1.64 2.43 -13 -6 6 -1.23 2.56 -13 -6 5 14.37 2.77 -13 6 5 13.60 3.00 13 -6 -5 15.08 2.85 13 6 -5 17.64 2.79 13 -6 -4 51.59 3.57 -13 -6 4 54.66 3.46 13 6 -4 52.59 3.58 -13 6 4 55.79 3.80 13 6 -3 -4.02 2.33 -13 -6 3 3.78 2.28 -13 6 3 4.15 2.50 13 -6 -3 3.07 2.46 -13 -6 2 9.41 2.39 -13 6 2 12.71 2.66 13 -6 -2 8.35 2.45 13 6 -2 11.62 2.67 -13 -6 1 4.38 2.43 -13 6 1 6.05 2.51 13 -6 -1 2.73 2.32 13 6 -1 9.55 2.58 -13 -6 0 27.77 3.10 -13 -6 0 23.91 2.98 -13 6 0 34.34 2.98 13 -6 0 31.61 2.89 13 -6 1 0.45 2.25 -13 6 -1 2.95 2.30 -13 -6 -1 0.81 2.42 13 -7 -6 14.95 2.88 -13 -7 6 11.50 2.79 13 7 -6 17.96 2.88 -13 7 5 20.99 3.10 13 7 -5 23.20 3.05 -13 -7 5 28.96 2.99 13 -7 -5 27.00 3.22 -13 -7 4 17.37 2.76 13 7 -4 13.57 2.76 13 -7 -4 14.16 2.73 -13 7 4 16.56 3.13 -13 -7 3 4.17 2.36 13 7 -3 0.26 2.43 -13 7 3 3.07 2.60 13 -7 -3 5.53 2.54 -13 7 2 7.82 2.59 13 -7 -2 10.99 2.51 -13 -7 2 10.97 2.37 13 7 -2 9.64 2.58 -13 -7 1 -1.13 2.22 13 7 -1 0.33 2.43 -13 7 1 1.37 2.52 -13 7 0 9.79 2.59 -13 -7 0 3.19 2.59 13 -7 0 8.22 2.28 -13 -7 -1 40.05 3.29 -13 7 -1 44.60 3.09 13 -7 1 39.43 2.94 13 -8 -5 6.73 2.70 -13 -8 5 5.16 2.56 13 8 -5 7.39 2.58 -13 8 5 3.47 2.85 13 -8 -4 10.40 2.78 -13 8 4 16.17 3.05 -13 -8 4 20.53 2.75 13 8 -4 17.17 2.79 13 -8 -3 2.23 2.34 13 8 -3 3.08 2.58 -13 -8 3 2.49 2.34 -13 8 3 -2.84 2.38 13 -8 -2 -1.70 2.17 13 8 -2 2.13 2.51 -13 8 2 1.43 2.52 -13 -8 2 0.35 2.20 13 8 -1 4.26 2.55 -13 8 1 3.60 2.42 -13 8 0 10.97 2.66 -13 -8 0 11.02 2.78 13 -8 0 10.01 2.43 -13 -9 5 0.72 2.55 13 9 -5 2.40 2.42 13 -9 -5 2.18 2.68 -13 9 5 11.97 2.91 13 9 -4 0.46 2.52 13 -9 -4 0.54 2.52 -13 9 4 0.79 2.80 -13 -9 4 2.91 2.41 13 -9 -3 -0.69 2.45 -13 -9 3 3.16 2.34 13 9 -3 -0.59 2.42 -13 9 3 1.50 2.66 13 -9 -2 6.14 2.39 -13 -9 2 5.09 2.33 13 9 -2 10.62 2.70 -13 9 2 6.18 2.57 -13 9 1 1.09 2.39 13 -9 -1 -1.27 2.23 -13 9 0 24.95 3.02 13 -9 0 26.27 2.74 -13 -9 0 29.81 3.22 13 10 -5 0.69 2.40 13 -10 -5 1.63 2.57 -13 10 5 1.18 2.72 -13 -10 5 4.69 2.62 13 10 -4 7.74 2.70 -13 10 4 11.65 3.26 -13 -10 4 8.04 2.50 13 -10 -4 8.43 2.75 13 10 -3 14.24 2.85 -13 10 3 12.12 2.92 13 -10 -3 9.34 2.69 -13 -10 3 12.16 2.52 13 10 -2 8.76 2.69 13 -10 -2 13.69 2.55 -13 10 2 10.07 2.71 13 -10 -1 0.56 2.15 -13 10 1 0.04 2.54 -13 -10 1 -1.64 2.54 -13 10 0 1.46 2.49 -13 -10 0 6.96 2.64 13 -10 0 0.80 2.25 13 -11 -4 10.11 2.77 -13 11 4 11.77 2.96 13 11 -4 7.18 2.74 -13 -11 4 11.08 2.52 -13 11 3 15.07 2.85 13 -11 -3 2.91 2.55 13 11 -3 6.66 2.68 13 -11 -2 6.51 2.46 13 11 -2 7.67 2.73 -13 11 2 6.31 2.83 -13 11 1 4.16 2.65 13 -11 -1 4.74 2.26 -13 -11 1 5.36 2.73 -13 12 3 16.49 2.95 13 -12 -3 20.86 2.91 13 12 -3 14.28 2.86 -13 12 2 27.32 3.11 13 -12 -2 25.58 2.89 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 66344 _database_code_depnum_ccdc_archive 'CCDC 920449' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_p-1 _audit_creation_date 2013-11-27 _audit_creation_method ; Olex2 1.2-beta (compiled 2012.11.06 svn.r2526, GUI svn.r4372) ; _shelxl_version_number 2013-3 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C66 H54 N4' _chemical_formula_sum 'C66 H54 N4' _chemical_formula_weight 903.13 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.503(4) _cell_length_b 14.511(6) _cell_length_c 19.926(8) _cell_angle_alpha 86.646(6) _cell_angle_beta 82.585(6) _cell_angle_gamma 70.912(5) _cell_volume 2845.6(19) _cell_formula_units_Z 2 _cell_measurement_reflns_used 728 _cell_measurement_temperature 100 _cell_measurement_theta_max 21.90 _cell_measurement_theta_min 2.45 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.033 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_crystal_colour 'clear light green' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.054 _exptl_crystal_density_meas . _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 956 _exptl_crystal_recrystallization_method 'Crystals were formed from hexane acetone mixture by solvent evaporation' _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_unetI/netI 0.1486 _diffrn_reflns_Laue_measured_fraction_full 0.463 _diffrn_reflns_Laue_measured_fraction_max 0.806 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 4788 _diffrn_reflns_point_group_measured_fraction_full 0.463 _diffrn_reflns_point_group_measured_fraction_max 0.806 _diffrn_reflns_theta_full 24.415 _diffrn_reflns_theta_max 20.103 _diffrn_reflns_theta_min 1.738 _diffrn_ambient_temperature 100 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 0.0350 _diffrn_detector_type 'Rigaku Saturn724+' _diffrn_measured_fraction_theta_full 0.463 _diffrn_measured_fraction_theta_max 0.806 _diffrn_measurement_device 'CrystalLogic Kappa (4 circle)' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_collimation '0.3 x 1.5 Double Pinhole' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type ? _diffrn_radiation_wavelength 0.6889 _diffrn_source Synchrotron _diffrn_source_type 'Undulator, I19, DLS, RAL' _diffrn_special_details ; Significant diffraction quality degradation after first "run" of data collection. Final data were processed just using one rotation, leading to a less than optimal coverage but higher average quality of data. The low diffraction quality is highlighted by the drop in I over sigma in the resolution shells, falling below 1 for resolution about 1.05 A. ; _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2221 _reflns_number_total 4782 _reflns_special_details ; Data were apparently pre-merged, so _diffrn_reflns_number etc. will have to be added later. Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.27A (Bruker, 2012)' _computing_data_collection 'APEX2 v2012.10-0 (Bruker, 2012)' _computing_data_reduction 'SAINT v8.27A (Bruker, 2012)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution ; XM, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_diff_density_max 0.218 _refine_diff_density_min -0.209 _refine_diff_density_rms 0.046 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.898 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 541 _refine_ls_number_reflns 4782 _refine_ls_number_restraints 194 _refine_ls_R_factor_all 0.1669 _refine_ls_R_factor_gt 0.0905 _refine_ls_restrained_S_all 0.884 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1509P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2219 _refine_ls_wR_factor_ref 0.2519 _refine_special_details ; Due to poor data quality a resolution cutoff at 1.05 A was applied as all data beyond this were in the noise level. Additional solvent is present in the accessible voids, but is not modelled due to the lack of atomic resolution. This has been dealt with using the solvent mask routine in OLEX2, the solvent is likely to be a mixture of hexane and acetone that is partially occupied over several positions. Extreme caution should be taken when analysing bond lengths and angles derived from this dataset. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3.a Aromatic/amide H refined with riding coordinates: C11(H11), C10(H10), C8(H8), C7(H7), C15(H15), C16(H16), C18(H18), C19(H19), C29(H29), C28(H28), C27(H27), C26(H26), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C7'(H7'), C8'(H8'), C10'(H10'), C11'(H11'), C15'(H15'), C16'(H16'), C18'(H18'), C19'(H19'), C25'(H25'), C26'(H26'), C27'(H27'), C28'(H28'), C29'(H29'), C31'(H31'), C32'(H32'), C33'(H33'), C34'(H34'), C35'(H35') 3.b Fitted hexagon refined as free rotating group: C6(C11,C10,C9,C8,C7), C14(C15,C16,C17,C18,C19), C24(C29,C28,C27,C26,C25), C30(C31,C32,C33,C34,C35), C6'(C7',C8',C9',C10',C11'), C14'(C15',C16',C17',C18', C19'), C24'(C25',C26',C27',C28',C29'), C30'(C31',C32',C33',C34',C35') 3.c Idealised Me refined as rotating group: C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C21'(H21D,H21E, H21F), C22'(H22D,H22E,H22F), C23'(H23D,H23E,H23F) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 N1 N 0.4304(7) 0.6156(5) 0.1754(3) 0.0678(18) Uani 1 1 d . U . . . N3 N 0.6610(6) 0.5971(5) 0.1333(3) 0.0608(17) Uani 1 1 d . U . . . C2 C 0.5712(9) 0.5485(6) 0.1734(3) 0.064(2) Uani 1 1 d . U . . . C4 C 0.5811(8) 0.6847(6) 0.1173(3) 0.060(2) Uani 1 1 d . U . . . C5 C 0.4354(8) 0.6947(6) 0.1453(3) 0.062(2) Uani 1 1 d . U . . . C6 C 0.6215(5) 0.5295(4) 0.24490(17) 0.067(2) Uani 1 1 d . U . . . C11 C 0.7550(5) 0.4709(4) 0.24852(18) 0.078(3) Uani 1 1 d G U . . . H11 H 0.8135 0.4483 0.2082 0.094 Uiso 1 1 calc R . . . . C10 C 0.8028(4) 0.4454(4) 0.3111(2) 0.082(3) Uani 1 1 d G U . . . H10 H 0.8940 0.4053 0.3136 0.099 Uiso 1 1 calc R . . . . C9 C 0.7172(5) 0.4785(4) 0.37013(18) 0.075(3) Uani 1 1 d G U . . . C8 C 0.5837(5) 0.5371(4) 0.36651(18) 0.083(3) Uani 1 1 d G U . . . H8 H 0.5252 0.5597 0.4068 0.100 Uiso 1 1 calc R . . . . C7 C 0.5359(4) 0.5626(4) 0.3039(2) 0.076(3) Uani 1 1 d G U . . . H7 H 0.4447 0.6026 0.3014 0.092 Uiso 1 1 calc R . . . . C12 C 0.7713(9) 0.4427(7) 0.4351(4) 0.087(3) Uani 1 1 d . U . . . C13 C 0.8228(9) 0.4110(7) 0.4858(4) 0.088(3) Uani 1 1 d . U . . . C14 C 0.8891(6) 0.3721(4) 0.5473(2) 0.074(3) Uani 1 1 d . U . . . C15 C 0.8244(5) 0.3306(4) 0.5999(3) 0.079(3) Uani 1 1 d G U . . . H15 H 0.7388 0.3241 0.5957 0.095 Uiso 1 1 calc R . . . . C16 C 0.8852(5) 0.2988(4) 0.6588(2) 0.085(3) Uani 1 1 d G U . . . H16 H 0.8410 0.2704 0.6947 0.102 Uiso 1 1 calc R . . . . C17 C 1.0106(5) 0.3083(4) 0.6649(2) 0.065(2) Uani 1 1 d G U . . . C18 C 1.0752(5) 0.3498(5) 0.6123(3) 0.090(3) Uani 1 1 d G U . . . H18 H 1.1609 0.3563 0.6165 0.108 Uiso 1 1 calc R . . . . C19 C 1.0144(6) 0.3817(5) 0.5535(2) 0.098(3) Uani 1 1 d G U . . . H19 H 1.0586 0.4100 0.5175 0.118 Uiso 1 1 calc R . . . . C20 C 1.0721(9) 0.2797(7) 0.7352(4) 0.085(3) Uani 1 1 d . U . . . C21 C 0.9889(12) 0.3582(9) 0.7864(4) 0.149(5) Uani 1 1 d . U . . . H21A H 1.0180 0.3389 0.8313 0.224 Uiso 1 1 calc GR . . . . H21B H 0.8924 0.3656 0.7879 0.224 Uiso 1 1 calc GR . . . . H21C H 1.0030 0.4204 0.7725 0.224 Uiso 1 1 calc GR . . . . C22 C 1.2219(9) 0.2723(8) 0.7279(4) 0.101(3) Uani 1 1 d . U . . . H22A H 1.2734 0.2222 0.6949 0.152 Uiso 1 1 calc GR . . . . H22B H 1.2568 0.2547 0.7718 0.152 Uiso 1 1 calc GR . . . . H22C H 1.2313 0.3353 0.7122 0.152 Uiso 1 1 calc GR . . . . C23 C 1.0631(12) 0.1781(8) 0.7587(5) 0.134(4) Uani 1 1 d . U . . . H23A H 1.1325 0.1276 0.7314 0.201 Uiso 1 1 calc GR . . . . H23B H 0.9731 0.1754 0.7531 0.201 Uiso 1 1 calc GR . . . . H23C H 1.0780 0.1672 0.8065 0.201 Uiso 1 1 calc GR . . . . C24 C 0.6353(5) 0.7540(4) 0.0719(2) 0.065(2) Uani 1 1 d . U . . . C29 C 0.5515(4) 0.8223(4) 0.0313(3) 0.077(3) Uani 1 1 d G U . . . H29 H 0.4567 0.8324 0.0367 0.092 Uiso 1 1 calc R . . . . C28 C 0.6063(5) 0.8757(4) -0.0174(2) 0.078(3) Uani 1 1 d G U . . . H28 H 0.5490 0.9223 -0.0452 0.093 Uiso 1 1 calc R . . . . C27 C 0.7450(6) 0.8609(4) -0.0254(2) 0.085(3) Uani 1 1 d G U . . . H27 H 0.7824 0.8974 -0.0586 0.102 Uiso 1 1 calc R . . . . C26 C 0.8288(4) 0.7926(4) 0.0153(3) 0.074(2) Uani 1 1 d G U . . . H26 H 0.9236 0.7825 0.0098 0.089 Uiso 1 1 calc R . . . . C25 C 0.7740(5) 0.7392(4) 0.0639(2) 0.071(2) Uani 1 1 d G U . . . H25 H 0.8313 0.6926 0.0917 0.085 Uiso 1 1 calc R . . . . C30 C 0.3169(4) 0.7862(3) 0.1395(3) 0.068(2) Uani 1 1 d . U . . . C31 C 0.2266(5) 0.7938(3) 0.0926(2) 0.081(3) Uani 1 1 d G U . . . H31 H 0.2379 0.7401 0.0647 0.097 Uiso 1 1 calc R . . . . C32 C 0.1199(5) 0.8798(4) 0.0865(2) 0.086(3) Uani 1 1 d G U . . . H32 H 0.0582 0.8849 0.0545 0.103 Uiso 1 1 calc R . . . . C33 C 0.1034(5) 0.9583(3) 0.1273(3) 0.080(3) Uani 1 1 d G U . . . H33 H 0.0304 1.0171 0.1232 0.096 Uiso 1 1 calc R . . . . C34 C 0.1936(6) 0.9508(3) 0.1742(3) 0.078(2) Uani 1 1 d G U . . . H34 H 0.1824 1.0045 0.2021 0.093 Uiso 1 1 calc R . . . . C35 C 0.3004(5) 0.8648(4) 0.1803(2) 0.076(2) Uani 1 1 d G U . . . H35 H 0.3621 0.8596 0.2123 0.092 Uiso 1 1 calc R . . . . N1' N 0.5864(6) 0.4550(5) 0.1417(3) 0.0638(17) Uani 1 1 d . U . . . N3' N 0.6822(6) 0.3213(5) 0.0774(3) 0.0608(17) Uani 1 1 d . U . . . C2' C 0.6621(8) 0.4168(7) 0.0810(4) 0.064(2) Uani 1 1 d . U . . . C4' C 0.6119(8) 0.2943(6) 0.1362(4) 0.063(2) Uani 1 1 d . U . . . C5' C 0.5516(8) 0.3779(6) 0.1784(4) 0.062(2) Uani 1 1 d . U . . . C6' C 0.7132(5) 0.4716(4) 0.0232(2) 0.0543(19) Uani 1 1 d . U . . . C7' C 0.6251(4) 0.5549(4) -0.0040(2) 0.060(2) Uani 1 1 d G U . . . H7' H 0.5319 0.5767 0.0134 0.072 Uiso 1 1 calc R . . . . C8' C 0.6735(5) 0.6062(3) -0.0566(2) 0.064(2) Uani 1 1 d G U . . . H8' H 0.6133 0.6631 -0.0752 0.077 Uiso 1 1 calc R . . . . C9' C 0.8099(5) 0.5742(4) -0.0821(2) 0.062(2) Uani 1 1 d G U . . . C10' C 0.8981(4) 0.4909(4) -0.0549(2) 0.075(3) Uani 1 1 d G U . . . H10' H 0.9913 0.4691 -0.0723 0.090 Uiso 1 1 calc R . . . . C11' C 0.8497(5) 0.4396(3) -0.0023(2) 0.070(2) Uani 1 1 d G U . . . H11' H 0.9099 0.3827 0.0163 0.085 Uiso 1 1 calc R . . . . C12' C 0.8623(9) 0.6338(7) -0.1335(4) 0.072(2) Uani 1 1 d . U . . . C13' C 0.8968(8) 0.6879(7) -0.1734(4) 0.065(2) Uani 1 1 d . U . . . C14' C 0.9474(6) 0.7543(4) -0.2216(2) 0.073(2) Uani 1 1 d . U . . . C15' C 1.0557(5) 0.7834(4) -0.2092(2) 0.072(2) Uani 1 1 d G U . . . H15' H 1.0940 0.7655 -0.1678 0.087 Uiso 1 1 calc R . . . . C16' C 1.1081(5) 0.8387(4) -0.2575(3) 0.077(3) Uani 1 1 d G U . . . H16' H 1.1821 0.8586 -0.2490 0.092 Uiso 1 1 calc R . . . . C17' C 1.0521(6) 0.8649(4) -0.3181(2) 0.078(2) Uani 1 1 d G U . . . C18' C 0.9438(6) 0.8358(4) -0.3305(2) 0.087(3) Uani 1 1 d G U . . . H18' H 0.9055 0.8538 -0.3719 0.104 Uiso 1 1 calc R . . . . C19' C 0.8914(5) 0.7805(4) -0.2822(3) 0.082(3) Uani 1 1 d G U . . . H19' H 0.8174 0.7607 -0.2907 0.098 Uiso 1 1 calc R . . . . C20' C 1.1146(11) 0.9211(7) -0.3751(5) 0.100(3) Uani 1 1 d . U . . . C21' C 1.2454(11) 0.9430(9) -0.3564(5) 0.127(4) Uani 1 1 d . U . . . H21D H 1.2215 0.9808 -0.3148 0.191 Uiso 1 1 calc GR . . . . H21E H 1.2776 0.9803 -0.3934 0.191 Uiso 1 1 calc GR . . . . H21F H 1.3172 0.8813 -0.3494 0.191 Uiso 1 1 calc GR . . . . C22' C 1.0049(11) 1.0188(7) -0.3910(5) 0.123(4) Uani 1 1 d . U . . . H22D H 0.9408 1.0061 -0.4179 0.184 Uiso 1 1 calc GR . . . . H22E H 1.0485 1.0624 -0.4165 0.184 Uiso 1 1 calc GR . . . . H22F H 0.9562 1.0496 -0.3485 0.184 Uiso 1 1 calc GR . . . . C23' C 1.1604(12) 0.8573(9) -0.4417(4) 0.139(4) Uani 1 1 d . U . . . H23D H 1.2252 0.7936 -0.4316 0.208 Uiso 1 1 calc GR . . . . H23E H 1.2034 0.8909 -0.4771 0.208 Uiso 1 1 calc GR . . . . H23F H 1.0808 0.8481 -0.4575 0.208 Uiso 1 1 calc GR . . . . C24' C 0.6059(6) 0.1942(3) 0.1461(3) 0.064(2) Uani 1 1 d . U . . . C25' C 0.7085(5) 0.1188(5) 0.1127(2) 0.080(2) Uani 1 1 d G U . . . H25' H 0.7800 0.1323 0.0839 0.096 Uiso 1 1 calc R . . . . C26' C 0.7066(6) 0.0235(4) 0.1213(3) 0.092(3) Uani 1 1 d G U . . . H26' H 0.7767 -0.0281 0.0984 0.110 Uiso 1 1 calc R . . . . C27' C 0.6020(7) 0.0036(4) 0.1633(3) 0.092(3) Uani 1 1 d G U . . . H27' H 0.6007 -0.0615 0.1692 0.111 Uiso 1 1 calc R . . . . C28' C 0.4994(6) 0.0791(5) 0.1968(3) 0.092(3) Uani 1 1 d G U . . . H28' H 0.4280 0.0655 0.2255 0.110 Uiso 1 1 calc R . . . . C29' C 0.5014(5) 0.1744(4) 0.1881(2) 0.081(3) Uani 1 1 d G U . . . H29' H 0.4313 0.2259 0.2110 0.098 Uiso 1 1 calc R . . . . C30' C 0.4717(5) 0.3839(4) 0.24473(19) 0.074(2) Uani 1 1 d . U . . . C31' C 0.3344(5) 0.4375(4) 0.2523(2) 0.070(2) Uani 1 1 d G U . . . H31' H 0.2931 0.4727 0.2147 0.084 Uiso 1 1 calc R . . . . C32' C 0.2574(4) 0.4395(4) 0.3147(3) 0.087(3) Uani 1 1 d G U . . . H32' H 0.1636 0.4761 0.3199 0.104 Uiso 1 1 calc R . . . . C33' C 0.3179(6) 0.3880(5) 0.3697(2) 0.093(3) Uani 1 1 d G U . . . H33' H 0.2653 0.3894 0.4123 0.111 Uiso 1 1 calc R . . . . C34' C 0.4552(6) 0.3345(4) 0.3621(2) 0.091(3) Uani 1 1 d G U . . . H34' H 0.4965 0.2993 0.3996 0.109 Uiso 1 1 calc R . . . . C35' C 0.5322(5) 0.3324(4) 0.2996(2) 0.082(3) Uani 1 1 d G U . . . H35' H 0.6260 0.2958 0.2945 0.099 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.074(4) 0.085(5) 0.040(4) 0.003(3) -0.018(3) -0.016(4) N3 0.067(4) 0.078(4) 0.034(3) 0.001(3) -0.022(3) -0.014(4) C2 0.080(6) 0.070(5) 0.034(4) -0.002(3) -0.013(4) -0.013(4) C4 0.069(5) 0.080(5) 0.033(4) -0.001(4) -0.021(4) -0.021(4) C5 0.071(5) 0.087(5) 0.032(4) 0.004(4) -0.027(4) -0.024(4) C6 0.083(6) 0.078(6) 0.035(3) 0.002(4) -0.023(4) -0.015(5) C11 0.084(6) 0.095(7) 0.044(4) 0.010(4) -0.024(4) -0.011(5) C10 0.094(6) 0.100(7) 0.047(4) -0.015(4) -0.029(4) -0.014(5) C9 0.096(6) 0.087(7) 0.042(4) 0.000(4) -0.026(4) -0.022(5) C8 0.096(6) 0.099(7) 0.046(4) -0.009(4) -0.021(4) -0.014(5) C7 0.076(6) 0.099(7) 0.045(4) 0.001(4) -0.018(4) -0.013(5) C12 0.094(7) 0.111(8) 0.059(5) 0.008(5) -0.031(5) -0.031(6) C13 0.092(7) 0.120(8) 0.047(5) 0.003(5) -0.020(4) -0.021(6) C14 0.076(6) 0.103(7) 0.037(4) -0.002(4) -0.012(4) -0.016(5) C15 0.074(6) 0.109(7) 0.058(5) 0.010(5) -0.023(4) -0.030(5) C16 0.074(6) 0.125(8) 0.060(5) 0.026(5) -0.021(4) -0.039(6) C17 0.064(5) 0.083(6) 0.047(4) -0.002(4) -0.011(4) -0.019(5) C18 0.076(6) 0.148(9) 0.053(5) 0.024(5) -0.014(4) -0.050(6) C19 0.074(6) 0.170(10) 0.053(5) 0.016(5) -0.007(4) -0.046(7) C20 0.085(6) 0.112(7) 0.056(5) 0.011(4) -0.027(4) -0.024(6) C21 0.142(9) 0.201(10) 0.060(6) -0.038(6) -0.039(6) 0.023(9) C22 0.090(6) 0.153(9) 0.072(6) 0.030(6) -0.043(5) -0.047(6) C23 0.156(10) 0.158(8) 0.116(8) 0.075(7) -0.083(8) -0.076(8) C24 0.068(5) 0.081(6) 0.042(4) 0.003(4) -0.013(4) -0.016(5) C29 0.079(6) 0.100(7) 0.047(5) 0.013(4) -0.017(4) -0.021(5) C28 0.082(6) 0.093(7) 0.052(5) 0.004(4) -0.011(5) -0.018(6) C27 0.091(6) 0.094(7) 0.066(6) 0.010(5) -0.008(5) -0.028(6) C26 0.063(5) 0.094(7) 0.065(5) 0.000(4) -0.010(4) -0.024(5) C25 0.069(5) 0.090(7) 0.050(5) -0.001(4) -0.017(4) -0.017(5) C30 0.065(5) 0.092(5) 0.045(4) 0.000(4) -0.018(4) -0.018(4) C31 0.059(6) 0.107(6) 0.069(5) -0.004(5) -0.026(4) -0.010(5) C32 0.067(6) 0.110(7) 0.070(6) -0.002(5) -0.031(5) -0.005(5) C33 0.070(6) 0.086(6) 0.081(6) 0.011(4) -0.018(5) -0.020(5) C34 0.075(6) 0.086(6) 0.068(5) -0.010(5) -0.011(5) -0.019(5) C35 0.077(6) 0.089(6) 0.066(5) 0.001(4) -0.026(5) -0.024(5) N1' 0.077(5) 0.079(4) 0.032(3) -0.005(3) -0.014(3) -0.018(4) N3' 0.061(4) 0.077(4) 0.041(3) -0.003(3) -0.012(3) -0.015(4) C2' 0.065(6) 0.080(5) 0.040(4) -0.003(4) -0.012(3) -0.010(5) C4' 0.062(6) 0.079(5) 0.048(4) 0.006(4) -0.030(4) -0.018(4) C5' 0.073(6) 0.082(5) 0.040(4) 0.008(4) -0.024(3) -0.031(5) C6' 0.049(4) 0.085(5) 0.035(4) -0.004(4) -0.015(3) -0.026(4) C7' 0.055(5) 0.092(6) 0.038(4) -0.004(4) -0.018(4) -0.024(4) C8' 0.065(5) 0.085(6) 0.039(4) -0.003(4) -0.021(4) -0.014(4) C9' 0.068(5) 0.091(6) 0.027(4) -0.017(4) -0.013(3) -0.018(5) C10' 0.058(5) 0.106(7) 0.046(5) -0.006(4) 0.003(4) -0.009(5) C11' 0.065(5) 0.089(6) 0.050(5) -0.008(4) -0.008(4) -0.013(5) C12' 0.067(6) 0.098(7) 0.051(5) -0.005(4) -0.012(4) -0.024(5) C13' 0.051(5) 0.098(7) 0.043(5) -0.011(4) 0.001(4) -0.019(5) C14' 0.069(6) 0.090(7) 0.053(5) -0.002(4) -0.002(4) -0.021(5) C15' 0.059(6) 0.098(7) 0.053(5) -0.001(4) -0.010(4) -0.015(5) C16' 0.071(6) 0.090(7) 0.067(5) 0.000(5) -0.012(4) -0.020(5) C17' 0.076(6) 0.099(7) 0.050(4) 0.000(4) -0.008(4) -0.015(5) C18' 0.069(6) 0.132(9) 0.052(5) 0.010(5) -0.017(4) -0.021(5) C19' 0.062(6) 0.129(8) 0.047(5) 0.001(5) -0.010(4) -0.021(5) C20' 0.104(8) 0.110(8) 0.081(6) 0.011(5) -0.011(6) -0.029(6) C21' 0.114(8) 0.175(11) 0.101(7) 0.033(7) -0.009(6) -0.065(8) C22' 0.131(8) 0.119(7) 0.113(8) 0.039(6) -0.031(7) -0.034(6) C23' 0.164(11) 0.182(10) 0.063(6) -0.001(6) 0.025(6) -0.062(8) C24' 0.086(6) 0.065(5) 0.037(4) 0.008(4) -0.031(4) -0.011(4) C25' 0.085(6) 0.080(5) 0.073(6) -0.008(5) -0.033(4) -0.015(5) C26' 0.100(8) 0.076(6) 0.090(7) -0.006(5) -0.040(5) -0.005(6) C27' 0.126(9) 0.080(6) 0.082(7) 0.006(5) -0.054(5) -0.034(5) C28' 0.128(8) 0.093(7) 0.062(5) 0.007(5) -0.026(5) -0.042(6) C29' 0.109(7) 0.083(6) 0.055(5) 0.010(5) -0.014(4) -0.034(5) C30' 0.086(6) 0.084(6) 0.042(4) 0.003(4) -0.017(4) -0.013(5) C31' 0.074(5) 0.094(7) 0.047(4) 0.008(4) -0.016(4) -0.031(5) C32' 0.080(6) 0.110(8) 0.071(5) 0.006(5) -0.006(4) -0.035(6) C33' 0.106(7) 0.102(8) 0.058(5) 0.008(5) 0.009(5) -0.026(6) C34' 0.111(7) 0.107(8) 0.046(4) 0.007(5) -0.014(5) -0.024(6) C35' 0.080(6) 0.104(7) 0.052(4) 0.017(5) -0.011(4) -0.017(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C2 1.478(9) . ? N1 C5 1.276(9) . ? N3 C2 1.484(9) . ? N3 C4 1.322(8) . ? C2 C6 1.562(7) . ? C2 N1' 1.482(10) . ? C4 C5 1.523(11) . ? C4 C24 1.513(9) . ? C5 C30 1.506(9) . ? C6 C11 1.3900 . ? C6 C7 1.3900 . ? C11 H11 0.9500 . ? C11 C10 1.3900 . ? C10 H10 0.9500 . ? C10 C9 1.3900 . ? C9 C8 1.3900 . ? C9 C12 1.479(8) . ? C8 H8 0.9500 . ? C8 C7 1.3900 . ? C7 H7 0.9500 . ? C12 C13 1.203(9) . ? C13 C14 1.479(8) . ? C14 C15 1.3900 . ? C14 C19 1.3900 . ? C15 H15 0.9500 . ? C15 C16 1.3900 . ? C16 H16 0.9500 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C17 C20 1.594(8) . ? C18 H18 0.9500 . ? C18 C19 1.3900 . ? C19 H19 0.9500 . ? C20 C21 1.535(13) . ? C20 C22 1.529(11) . ? C20 C23 1.549(12) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C29 1.3900 . ? C24 C25 1.3900 . ? C29 H29 0.9500 . ? C29 C28 1.3900 . ? C28 H28 0.9500 . ? C28 C27 1.3900 . ? C27 H27 0.9500 . ? C27 C26 1.3900 . ? C26 H26 0.9500 . ? C26 C25 1.3900 . ? C25 H25 0.9500 . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C31 H31 0.9500 . ? C31 C32 1.3900 . ? C32 H32 0.9500 . ? C32 C33 1.3900 . ? C33 H33 0.9500 . ? C33 C34 1.3900 . ? C34 H34 0.9500 . ? C34 C35 1.3900 . ? C35 H35 0.9500 . ? N1' C2' 1.393(9) . ? N1' C5' 1.422(9) . ? N3' C2' 1.337(9) . ? N3' C4' 1.409(9) . ? C2' C6' 1.503(9) . ? C4' C5' 1.435(11) . ? C4' C24' 1.474(9) . ? C5' C30' 1.462(9) . ? C6' C7' 1.3900 . ? C6' C11' 1.3900 . ? C7' H7' 0.9500 . ? C7' C8' 1.3900 . ? C8' H8' 0.9500 . ? C8' C9' 1.3900 . ? C9' C10' 1.3900 . ? C9' C12' 1.470(10) . ? C10' H10' 0.9500 . ? C10' C11' 1.3900 . ? C11' H11' 0.9500 . ? C12' C13' 1.191(10) . ? C13' C14' 1.493(10) . ? C14' C15' 1.3900 . ? C14' C19' 1.3900 . ? C15' H15' 0.9500 . ? C15' C16' 1.3900 . ? C16' H16' 0.9500 . ? C16' C17' 1.3900 . ? C17' C18' 1.3900 . ? C17' C20' 1.561(10) . ? C18' H18' 0.9500 . ? C18' C19' 1.3900 . ? C19' H19' 0.9500 . ? C20' C21' 1.600(13) . ? C20' C22' 1.553(12) . ? C20' C23' 1.593(14) . ? C21' H21D 0.9800 . ? C21' H21E 0.9800 . ? C21' H21F 0.9800 . ? C22' H22D 0.9800 . ? C22' H22E 0.9800 . ? C22' H22F 0.9800 . ? C23' H23D 0.9800 . ? C23' H23E 0.9800 . ? C23' H23F 0.9800 . ? C24' C25' 1.3900 . ? C24' C29' 1.3900 . ? C25' H25' 0.9500 . ? C25' C26' 1.3900 . ? C26' H26' 0.9500 . ? C26' C27' 1.3900 . ? C27' H27' 0.9500 . ? C27' C28' 1.3900 . ? C28' H28' 0.9500 . ? C28' C29' 1.3900 . ? C29' H29' 0.9500 . ? C30' C31' 1.3900 . ? C30' C35' 1.3900 . ? C31' H31' 0.9500 . ? C31' C32' 1.3900 . ? C32' H32' 0.9500 . ? C32' C33' 1.3900 . ? C33' H33' 0.9500 . ? C33' C34' 1.3900 . ? C34' H34' 0.9500 . ? C34' C35' 1.3900 . ? C35' H35' 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 N1 C2 107.3(7) . . ? C4 N3 C2 105.8(6) . . ? N1 C2 N3 107.7(6) . . ? N1 C2 C6 112.4(6) . . ? N1 C2 N1' 111.3(7) . . ? N3 C2 C6 105.2(6) . . ? N1' C2 N3 109.6(6) . . ? N1' C2 C6 110.4(5) . . ? N3 C4 C5 109.0(6) . . ? N3 C4 C24 121.3(7) . . ? C24 C4 C5 129.4(7) . . ? N1 C5 C4 110.1(7) . . ? N1 C5 C30 125.9(8) . . ? C30 C5 C4 124.0(7) . . ? C11 C6 C2 117.3(4) . . ? C11 C6 C7 120.0 . . ? C7 C6 C2 122.5(4) . . ? C6 C11 H11 120.0 . . ? C6 C11 C10 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C10 H10 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C9 C8 120.0 . . ? C10 C9 C12 117.2(5) . . ? C8 C9 C12 122.6(5) . . ? C9 C8 H8 120.0 . . ? C9 C8 C7 120.0 . . ? C7 C8 H8 120.0 . . ? C6 C7 H7 120.0 . . ? C8 C7 C6 120.0 . . ? C8 C7 H7 120.0 . . ? C13 C12 C9 176.1(10) . . ? C12 C13 C14 178.7(9) . . ? C15 C14 C13 120.7(5) . . ? C15 C14 C19 120.0 . . ? C19 C14 C13 119.2(5) . . ? C14 C15 H15 120.0 . . ? C14 C15 C16 120.0 . . ? C16 C15 H15 120.0 . . ? C15 C16 H16 120.0 . . ? C17 C16 C15 120.0 . . ? C17 C16 H16 120.0 . . ? C16 C17 C18 120.0 . . ? C16 C17 C20 119.0(5) . . ? C18 C17 C20 120.8(5) . . ? C17 C18 H18 120.0 . . ? C19 C18 C17 120.0 . . ? C19 C18 H18 120.0 . . ? C14 C19 H19 120.0 . . ? C18 C19 C14 120.0 . . ? C18 C19 H19 120.0 . . ? C21 C20 C17 107.7(7) . . ? C21 C20 C23 111.1(9) . . ? C22 C20 C17 111.3(6) . . ? C22 C20 C21 110.5(9) . . ? C22 C20 C23 107.4(8) . . ? C23 C20 C17 108.9(7) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C29 C24 C4 120.4(4) . . ? C29 C24 C25 120.0 . . ? C25 C24 C4 118.9(5) . . ? C24 C29 H29 120.0 . . ? C28 C29 C24 120.0 . . ? C28 C29 H29 120.0 . . ? C29 C28 H28 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C27 H27 120.0 . . ? C28 C27 C26 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C26 H26 120.0 . . ? C25 C26 C27 120.0 . . ? C25 C26 H26 120.0 . . ? C24 C25 H25 120.0 . . ? C26 C25 C24 120.0 . . ? C26 C25 H25 120.0 . . ? C31 C30 C5 120.7(4) . . ? C31 C30 C35 120.0 . . ? C35 C30 C5 119.2(4) . . ? C30 C31 H31 120.0 . . ? C32 C31 C30 120.0 . . ? C32 C31 H31 120.0 . . ? C31 C32 H32 120.0 . . ? C33 C32 C31 120.0 . . ? C33 C32 H32 120.0 . . ? C32 C33 H33 120.0 . . ? C32 C33 C34 120.0 . . ? C34 C33 H33 120.0 . . ? C33 C34 H34 120.0 . . ? C35 C34 C33 120.0 . . ? C35 C34 H34 120.0 . . ? C30 C35 H35 120.0 . . ? C34 C35 C30 120.0 . . ? C34 C35 H35 120.0 . . ? C2' N1' C2 128.6(7) . . ? C2' N1' C5' 107.4(7) . . ? C5' N1' C2 122.4(6) . . ? C2' N3' C4' 107.1(7) . . ? N1' C2' C6' 127.2(8) . . ? N3' C2' N1' 111.6(7) . . ? N3' C2' C6' 121.1(7) . . ? N3' C4' C5' 108.8(7) . . ? N3' C4' C24' 121.1(7) . . ? C5' C4' C24' 130.0(7) . . ? N1' C5' C4' 105.0(7) . . ? N1' C5' C30' 126.9(7) . . ? C4' C5' C30' 128.2(7) . . ? C7' C6' C2' 120.2(5) . . ? C7' C6' C11' 120.0 . . ? C11' C6' C2' 119.8(5) . . ? C6' C7' H7' 120.0 . . ? C8' C7' C6' 120.0 . . ? C8' C7' H7' 120.0 . . ? C7' C8' H8' 120.0 . . ? C7' C8' C9' 120.0 . . ? C9' C8' H8' 120.0 . . ? C8' C9' C10' 120.0 . . ? C8' C9' C12' 119.5(5) . . ? C10' C9' C12' 120.3(5) . . ? C9' C10' H10' 120.0 . . ? C11' C10' C9' 120.0 . . ? C11' C10' H10' 120.0 . . ? C6' C11' H11' 120.0 . . ? C10' C11' C6' 120.0 . . ? C10' C11' H11' 120.0 . . ? C13' C12' C9' 175.1(9) . . ? C12' C13' C14' 176.8(9) . . ? C15' C14' C13' 121.1(5) . . ? C15' C14' C19' 120.0 . . ? C19' C14' C13' 118.7(4) . . ? C14' C15' H15' 120.0 . . ? C14' C15' C16' 120.0 . . ? C16' C15' H15' 120.0 . . ? C15' C16' H16' 120.0 . . ? C17' C16' C15' 120.0 . . ? C17' C16' H16' 120.0 . . ? C16' C17' C18' 120.0 . . ? C16' C17' C20' 121.2(5) . . ? C18' C17' C20' 118.7(5) . . ? C17' C18' H18' 120.0 . . ? C19' C18' C17' 120.0 . . ? C19' C18' H18' 120.0 . . ? C14' C19' H19' 120.0 . . ? C18' C19' C14' 120.0 . . ? C18' C19' H19' 120.0 . . ? C17' C20' C21' 113.5(7) . . ? C17' C20' C23' 109.1(8) . . ? C22' C20' C17' 109.0(8) . . ? C22' C20' C21' 109.2(9) . . ? C22' C20' C23' 108.7(8) . . ? C23' C20' C21' 107.2(9) . . ? C20' C21' H21D 109.5 . . ? C20' C21' H21E 109.5 . . ? C20' C21' H21F 109.5 . . ? H21D C21' H21E 109.5 . . ? H21D C21' H21F 109.5 . . ? H21E C21' H21F 109.5 . . ? C20' C22' H22D 109.5 . . ? C20' C22' H22E 109.5 . . ? C20' C22' H22F 109.5 . . ? H22D C22' H22E 109.5 . . ? H22D C22' H22F 109.5 . . ? H22E C22' H22F 109.5 . . ? C20' C23' H23D 109.5 . . ? C20' C23' H23E 109.5 . . ? C20' C23' H23F 109.5 . . ? H23D C23' H23E 109.5 . . ? H23D C23' H23F 109.5 . . ? H23E C23' H23F 109.5 . . ? C25' C24' C4' 118.5(5) . . ? C25' C24' C29' 120.0 . . ? C29' C24' C4' 121.5(5) . . ? C24' C25' H25' 120.0 . . ? C24' C25' C26' 120.0 . . ? C26' C25' H25' 120.0 . . ? C25' C26' H26' 120.0 . . ? C27' C26' C25' 120.0 . . ? C27' C26' H26' 120.0 . . ? C26' C27' H27' 120.0 . . ? C28' C27' C26' 120.0 . . ? C28' C27' H27' 120.0 . . ? C27' C28' H28' 120.0 . . ? C27' C28' C29' 120.0 . . ? C29' C28' H28' 120.0 . . ? C24' C29' H29' 120.0 . . ? C28' C29' C24' 120.0 . . ? C28' C29' H29' 120.0 . . ? C31' C30' C5' 120.1(4) . . ? C31' C30' C35' 120.0 . . ? C35' C30' C5' 119.8(4) . . ? C30' C31' H31' 120.0 . . ? C30' C31' C32' 120.0 . . ? C32' C31' H31' 120.0 . . ? C31' C32' H32' 120.0 . . ? C33' C32' C31' 120.0 . . ? C33' C32' H32' 120.0 . . ? C32' C33' H33' 120.0 . . ? C32' C33' C34' 120.0 . . ? C34' C33' H33' 120.0 . . ? C33' C34' H34' 120.0 . . ? C33' C34' C35' 120.0 . . ? C35' C34' H34' 120.0 . . ? C30' C35' H35' 120.0 . . ? C34' C35' C30' 120.0 . . ? C34' C35' H35' 120.0 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C2 C6 C11 -177.1(5) . . . . ? N1 C2 C6 C7 7.8(9) . . . . ? N1 C2 N1' C2' 114.0(8) . . . . ? N1 C2 N1' C5' -82.7(8) . . . . ? N1 C5 C30 C31 -78.3(7) . . . . ? N1 C5 C30 C35 103.4(7) . . . . ? N3 C2 C6 C11 -60.1(7) . . . . ? N3 C2 C6 C7 124.8(5) . . . . ? N3 C2 N1' C2' -4.9(9) . . . . ? N3 C2 N1' C5' 158.3(6) . . . . ? N3 C4 C5 N1 -1.0(8) . . . . ? N3 C4 C5 C30 177.4(6) . . . . ? N3 C4 C24 C29 150.6(5) . . . . ? N3 C4 C24 C25 -20.0(8) . . . . ? C2 N1 C5 C4 2.9(7) . . . . ? C2 N1 C5 C30 -175.4(6) . . . . ? C2 N3 C4 C5 -1.5(7) . . . . ? C2 N3 C4 C24 -175.7(6) . . . . ? C2 C6 C11 C10 -175.2(6) . . . . ? C2 C6 C7 C8 175.0(6) . . . . ? C2 N1' C2' N3' 162.9(6) . . . . ? C2 N1' C2' C6' -19.6(11) . . . . ? C2 N1' C5' C4' -165.8(6) . . . . ? C2 N1' C5' C30' 14.1(11) . . . . ? C4 N3 C2 N1 3.2(7) . . . . ? C4 N3 C2 C6 -116.9(6) . . . . ? C4 N3 C2 N1' 124.3(6) . . . . ? C4 C5 C30 C31 103.5(6) . . . . ? C4 C5 C30 C35 -74.7(7) . . . . ? C4 C24 C29 C28 -170.5(6) . . . . ? C4 C24 C25 C26 170.7(5) . . . . ? C5 N1 C2 N3 -3.8(8) . . . . ? C5 N1 C2 C6 111.6(7) . . . . ? C5 N1 C2 N1' -123.9(7) . . . . ? C5 C4 C24 C29 -22.4(9) . . . . ? C5 C4 C24 C25 167.0(5) . . . . ? C5 C30 C31 C32 -178.2(6) . . . . ? C5 C30 C35 C34 178.2(6) . . . . ? C6 C2 N1' C2' -120.4(7) . . . . ? C6 C2 N1' C5' 42.9(9) . . . . ? C6 C11 C10 C9 0.0 . . . . ? C11 C6 C7 C8 0.0 . . . . ? C11 C10 C9 C8 0.0 . . . . ? C11 C10 C9 C12 175.6(6) . . . . ? C10 C9 C8 C7 0.0 . . . . ? C9 C8 C7 C6 0.0 . . . . ? C7 C6 C11 C10 0.0 . . . . ? C12 C9 C8 C7 -175.3(6) . . . . ? C13 C14 C15 C16 -176.9(6) . . . . ? C13 C14 C19 C18 176.9(6) . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C14 C19 C18 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C15 C16 C17 C20 174.8(6) . . . . ? C16 C17 C18 C19 0.0 . . . . ? C16 C17 C20 C21 -71.8(9) . . . . ? C16 C17 C20 C22 166.9(6) . . . . ? C16 C17 C20 C23 48.7(9) . . . . ? C17 C18 C19 C14 0.0 . . . . ? C18 C17 C20 C21 102.9(8) . . . . ? C18 C17 C20 C22 -18.3(9) . . . . ? C18 C17 C20 C23 -136.6(7) . . . . ? C19 C14 C15 C16 0.0 . . . . ? C20 C17 C18 C19 -174.7(6) . . . . ? C24 C4 C5 N1 172.7(6) . . . . ? C24 C4 C5 C30 -8.9(10) . . . . ? C24 C29 C28 C27 0.0 . . . . ? C29 C24 C25 C26 0.0 . . . . ? C29 C28 C27 C26 0.0 . . . . ? C28 C27 C26 C25 0.0 . . . . ? C27 C26 C25 C24 0.0 . . . . ? C25 C24 C29 C28 0.0 . . . . ? C30 C31 C32 C33 0.0 . . . . ? C31 C30 C35 C34 0.0 . . . . ? C31 C32 C33 C34 0.0 . . . . ? C32 C33 C34 C35 0.0 . . . . ? C33 C34 C35 C30 0.0 . . . . ? C35 C30 C31 C32 0.0 . . . . ? N1' C2 C6 C11 58.0(7) . . . . ? N1' C2 C6 C7 -117.1(6) . . . . ? N1' C2' C6' C7' -51.0(9) . . . . ? N1' C2' C6' C11' 127.8(6) . . . . ? N1' C5' C30' C31' 68.0(8) . . . . ? N1' C5' C30' C35' -114.8(7) . . . . ? N3' C2' C6' C7' 126.2(6) . . . . ? N3' C2' C6' C11' -54.9(8) . . . . ? N3' C4' C5' N1' 1.2(7) . . . . ? N3' C4' C5' C30' -178.7(6) . . . . ? N3' C4' C24' C25' 24.8(7) . . . . ? N3' C4' C24' C29' -155.7(5) . . . . ? C2' N1' C5' C4' 0.5(7) . . . . ? C2' N1' C5' C30' -179.6(6) . . . . ? C2' N3' C4' C5' -2.6(8) . . . . ? C2' N3' C4' C24' 176.1(6) . . . . ? C2' C6' C7' C8' 178.8(5) . . . . ? C2' C6' C11' C10' -178.8(5) . . . . ? C4' N3' C2' N1' 3.0(8) . . . . ? C4' N3' C2' C6' -174.6(6) . . . . ? C4' C5' C30' C31' -112.1(7) . . . . ? C4' C5' C30' C35' 65.1(8) . . . . ? C4' C24' C25' C26' 179.5(5) . . . . ? C4' C24' C29' C28' -179.5(5) . . . . ? C5' N1' C2' N3' -2.3(8) . . . . ? C5' N1' C2' C6' 175.2(6) . . . . ? C5' C4' C24' C25' -156.8(6) . . . . ? C5' C4' C24' C29' 22.7(9) . . . . ? C5' C30' C31' C32' 177.2(6) . . . . ? C5' C30' C35' C34' -177.2(6) . . . . ? C6' C7' C8' C9' 0.0 . . . . ? C7' C6' C11' C10' 0.0 . . . . ? C7' C8' C9' C10' 0.0 . . . . ? C7' C8' C9' C12' -174.6(5) . . . . ? C8' C9' C10' C11' 0.0 . . . . ? C9' C10' C11' C6' 0.0 . . . . ? C11' C6' C7' C8' 0.0 . . . . ? C12' C9' C10' C11' 174.5(5) . . . . ? C13' C14' C15' C16' 174.7(6) . . . . ? C13' C14' C19' C18' -174.8(6) . . . . ? C14' C15' C16' C17' 0.0 . . . . ? C15' C14' C19' C18' 0.0 . . . . ? C15' C16' C17' C18' 0.0 . . . . ? C15' C16' C17' C20' -176.0(7) . . . . ? C16' C17' C18' C19' 0.0 . . . . ? C16' C17' C20' C21' 0.4(10) . . . . ? C16' C17' C20' C22' -121.6(7) . . . . ? C16' C17' C20' C23' 119.9(7) . . . . ? C17' C18' C19' C14' 0.0 . . . . ? C18' C17' C20' C21' -175.6(7) . . . . ? C18' C17' C20' C22' 62.4(9) . . . . ? C18' C17' C20' C23' -56.1(9) . . . . ? C19' C14' C15' C16' 0.0 . . . . ? C20' C17' C18' C19' 176.1(6) . . . . ? C24' C4' C5' N1' -177.3(6) . . . . ? C24' C4' C5' C30' 2.8(12) . . . . ? C24' C25' C26' C27' 0.0 . . . . ? C25' C24' C29' C28' 0.0 . . . . ? C25' C26' C27' C28' 0.0 . . . . ? C26' C27' C28' C29' 0.0 . . . . ? C27' C28' C29' C24' 0.0 . . . . ? C29' C24' C25' C26' 0.0 . . . . ? C30' C31' C32' C33' 0.0 . . . . ? C31' C30' C35' C34' 0.0 . . . . ? C31' C32' C33' C34' 0.0 . . . . ? C32' C33' C34' C35' 0.0 . . . . ? C33' C34' C35' C30' 0.0 . . . . ? C35' C30' C31' C32' 0.0 . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.500 0.000 0.500 437.8 59.6 ? _shelx_res_file ; TITL safe_p1 in P-1 #2 CELL 0.6889 10.5033 14.5106 19.9264 86.646 82.585 70.912 ZERR 2 0.0038 0.0055 0.0077 0.006 0.006 0.005 LATT 1 SFAC C H N DISP C 0.003 0.002 5.83 DISP N 0.006 0.003 11.95 UNIT 132 108 8 DELU L.S. 4 PLAN 20 TEMP -173.15 BOND $H REM TRY 18 FINAL CC 63.88 TIME 9 SECS REM Fragments: 83 1 REM reset to P-1 #2 MORE -1 fmap 2 acta CONF OMIT 2 1 0 OMIT 0 0 1 OMIT 0 3 2 OMIT -2 0 2 OMIT -2 0 1 OMIT 1 0 2 REM /media/datastore/bob_xtal_data/new_ordering/cmr3_with_data/cmr3data/w REM ork/p-1-mask.hkl WGHT 0.150900 FVAR 0.59852 N1 3 0.430428 0.615611 0.175379 11.00000 0.07441 0.08525 = 0.03952 0.00334 -0.01810 -0.01630 N3 3 0.661034 0.597053 0.133258 11.00000 0.06724 0.07759 = 0.03448 0.00129 -0.02216 -0.01356 C2 1 0.571176 0.548460 0.173403 11.00000 0.07994 0.07031 = 0.03423 -0.00229 -0.01258 -0.01296 C4 1 0.581093 0.684738 0.117336 11.00000 0.06862 0.07954 = 0.03305 -0.00143 -0.02144 -0.02101 C5 1 0.435420 0.694655 0.145344 11.00000 0.07091 0.08726 = 0.03180 0.00418 -0.02731 -0.02395 AFIX 66 C6 1 0.621520 0.529486 0.244901 11.00000 0.08338 0.07790 = 0.03494 0.00214 -0.02302 -0.01465 C11 1 0.754959 0.470884 0.248522 11.00000 0.08440 0.09546 = 0.04393 0.00970 -0.02373 -0.01107 AFIX 43 H11 2 0.813479 0.448260 0.208202 11.00000 -1.20000 AFIX 65 C10 1 0.802775 0.445383 0.311138 11.00000 0.09437 0.09997 = 0.04708 -0.01478 -0.02872 -0.01440 AFIX 43 H10 2 0.893975 0.405331 0.313612 11.00000 -1.20000 AFIX 65 C9 1 0.717152 0.478485 0.370132 11.00000 0.09626 0.08661 = 0.04218 0.00046 -0.02568 -0.02180 C8 1 0.583713 0.537088 0.366512 11.00000 0.09570 0.09922 = 0.04572 -0.00874 -0.02088 -0.01395 AFIX 43 H8 2 0.525194 0.559711 0.406832 11.00000 -1.20000 AFIX 65 C7 1 0.535896 0.562589 0.303897 11.00000 0.07602 0.09874 = 0.04547 0.00096 -0.01814 -0.01264 AFIX 43 H7 2 0.444696 0.602641 0.301422 11.00000 -1.20000 AFIX 0 C12 1 0.771335 0.442722 0.435103 11.00000 0.09375 0.11076 = 0.05891 0.00780 -0.03073 -0.03115 C13 1 0.822785 0.410968 0.485786 11.00000 0.09192 0.11961 = 0.04675 0.00259 -0.02010 -0.02075 AFIX 66 C14 1 0.889058 0.372091 0.547284 11.00000 0.07592 0.10276 = 0.03682 -0.00176 -0.01230 -0.01635 C15 1 0.824447 0.330642 0.599928 11.00000 0.07417 0.10905 = 0.05791 0.00964 -0.02345 -0.03034 AFIX 43 H15 2 0.738759 0.324100 0.595700 11.00000 -1.20000 AFIX 65 C16 1 0.885209 0.298765 0.658758 11.00000 0.07442 0.12518 = 0.06003 0.02592 -0.02090 -0.03948 AFIX 43 H16 2 0.841050 0.270436 0.694738 11.00000 -1.20000 AFIX 65 C17 1 1.010583 0.308337 0.664945 11.00000 0.06419 0.08266 = 0.04689 -0.00241 -0.01113 -0.01888 C18 1 1.075195 0.349786 0.612302 11.00000 0.07593 0.14841 = 0.05325 0.02371 -0.01433 -0.04961 AFIX 43 H18 2 1.160883 0.356328 0.616530 11.00000 -1.20000 AFIX 65 C19 1 1.014435 0.381664 0.553471 11.00000 0.07393 0.16986 = 0.05271 0.01601 -0.00733 -0.04551 AFIX 43 H19 2 1.058595 0.409992 0.517491 11.00000 -1.20000 AFIX 0 C20 1 1.072110 0.279688 0.735209 11.00000 0.08460 0.11233 = 0.05552 0.01096 -0.02678 -0.02358 C21 1 0.988878 0.358237 0.786358 11.00000 0.14160 0.20072 = 0.06004 -0.03806 -0.03889 0.02326 AFIX 137 H21A 2 1.018034 0.338852 0.831315 11.00000 -1.50000 H21B 2 0.892429 0.365578 0.787873 11.00000 -1.50000 H21C 2 1.003034 0.420428 0.772540 11.00000 -1.50000 AFIX 0 C22 1 1.221853 0.272343 0.727873 11.00000 0.08968 0.15310 = 0.07205 0.03047 -0.04328 -0.04659 AFIX 137 H22A 2 1.273442 0.222231 0.694898 11.00000 -1.50000 H22B 2 1.256783 0.254747 0.771772 11.00000 -1.50000 H22C 2 1.231281 0.335343 0.712248 11.00000 -1.50000 AFIX 0 C23 1 1.063078 0.178149 0.758708 11.00000 0.15594 0.15795 = 0.11629 0.07482 -0.08312 -0.07557 AFIX 137 H23A 2 1.132483 0.127593 0.731392 11.00000 -1.50000 H23B 2 0.973053 0.175401 0.753124 11.00000 -1.50000 H23C 2 1.077983 0.167199 0.806480 11.00000 -1.50000 AFIX 66 C24 1 0.635313 0.754038 0.071921 11.00000 0.06822 0.08136 = 0.04193 0.00286 -0.01315 -0.01610 C29 1 0.551482 0.822254 0.031252 11.00000 0.07877 0.10008 = 0.04707 0.01314 -0.01663 -0.02064 AFIX 43 H29 2 0.456714 0.832373 0.036710 11.00000 -1.20000 AFIX 65 C28 1 0.606310 0.875664 -0.017401 11.00000 0.08202 0.09290 = 0.05159 0.00383 -0.01134 -0.01797 AFIX 43 H28 2 0.549014 0.922287 -0.045196 11.00000 -1.20000 AFIX 65 C27 1 0.744970 0.860859 -0.025387 11.00000 0.09117 0.09425 = 0.06615 0.00994 -0.00768 -0.02832 AFIX 43 H27 2 0.782442 0.897363 -0.058639 11.00000 -1.20000 AFIX 65 C26 1 0.828803 0.792643 0.015281 11.00000 0.06350 0.09352 = 0.06476 -0.00028 -0.00953 -0.02438 AFIX 43 H26 2 0.923570 0.782525 0.009823 11.00000 -1.20000 AFIX 65 C25 1 0.773976 0.739232 0.063935 11.00000 0.06882 0.09050 = 0.05008 -0.00120 -0.01680 -0.01683 AFIX 43 H25 2 0.831272 0.692610 0.091730 11.00000 -1.20000 AFIX 66 C30 1 0.316876 0.786238 0.139461 11.00000 0.06485 0.09182 = 0.04544 -0.00030 -0.01800 -0.01751 C31 1 0.226618 0.793756 0.092585 11.00000 0.05928 0.10697 = 0.06861 -0.00373 -0.02595 -0.00994 AFIX 43 H31 2 0.237887 0.740094 0.064698 11.00000 -1.20000 AFIX 65 C32 1 0.119872 0.879789 0.086512 11.00000 0.06715 0.10961 = 0.07028 -0.00198 -0.03094 -0.00516 AFIX 43 H32 2 0.058186 0.884927 0.054475 11.00000 -1.20000 AFIX 65 C33 1 0.103383 0.958305 0.127315 11.00000 0.07005 0.08560 = 0.08075 0.01146 -0.01764 -0.02006 AFIX 43 H33 2 0.030427 1.017105 0.123164 11.00000 -1.20000 AFIX 65 C34 1 0.193640 0.950789 0.174191 11.00000 0.07542 0.08633 = 0.06767 -0.01023 -0.01125 -0.01891 AFIX 43 H34 2 0.182370 1.004452 0.202078 11.00000 -1.20000 AFIX 65 C35 1 0.300386 0.864756 0.180265 11.00000 0.07713 0.08862 = 0.06617 0.00114 -0.02636 -0.02436 AFIX 43 H35 2 0.362073 0.859619 0.212303 11.00000 -1.20000 AFIX 0 N1' 3 0.586423 0.455016 0.141679 11.00000 0.07713 0.07909 = 0.03214 -0.00487 -0.01391 -0.01779 N3' 3 0.682211 0.321323 0.077355 11.00000 0.06077 0.07747 = 0.04087 -0.00264 -0.01190 -0.01517 C2' 1 0.662054 0.416836 0.081037 11.00000 0.06478 0.08029 = 0.03993 -0.00316 -0.01172 -0.00994 C4' 1 0.611866 0.294297 0.136166 11.00000 0.06224 0.07923 = 0.04837 0.00591 -0.02981 -0.01763 C5' 1 0.551579 0.377930 0.178369 11.00000 0.07259 0.08244 = 0.04049 0.00790 -0.02401 -0.03094 AFIX 66 C6' 1 0.713232 0.471578 0.023217 11.00000 0.04869 0.08521 = 0.03527 -0.00441 -0.01496 -0.02571 C7' 1 0.625125 0.554879 -0.003969 11.00000 0.05496 0.09175 = 0.03818 -0.00416 -0.01755 -0.02354 AFIX 43 H7' 2 0.531858 0.576729 0.013438 11.00000 -1.20000 AFIX 65 C8' 1 0.673482 0.606211 -0.056624 11.00000 0.06503 0.08521 = 0.03929 -0.00281 -0.02124 -0.01358 AFIX 43 H8' 2 0.613264 0.663143 -0.075204 11.00000 -1.20000 AFIX 65 C9' 1 0.809945 0.574242 -0.082094 11.00000 0.06766 0.09103 = 0.02734 -0.01694 -0.01260 -0.01836 C10' 1 0.898053 0.490941 -0.054909 11.00000 0.05764 0.10580 = 0.04604 -0.00636 0.00291 -0.00925 AFIX 43 H10' 2 0.991320 0.469091 -0.072316 11.00000 -1.20000 AFIX 65 C11' 1 0.849698 0.439608 -0.002254 11.00000 0.06501 0.08877 = 0.05045 -0.00816 -0.00765 -0.01347 AFIX 43 H11' 2 0.909916 0.382676 0.016326 11.00000 -1.20000 AFIX 0 C12' 1 0.862273 0.633815 -0.133537 11.00000 0.06706 0.09802 = 0.05061 -0.00474 -0.01157 -0.02372 C13' 1 0.896838 0.687932 -0.173402 11.00000 0.05126 0.09768 = 0.04283 -0.01098 0.00109 -0.01879 AFIX 66 C14' 1 0.947407 0.754333 -0.221608 11.00000 0.06948 0.09018 = 0.05310 -0.00232 -0.00167 -0.02062 C15' 1 1.055742 0.783410 -0.209240 11.00000 0.05883 0.09810 = 0.05324 -0.00129 -0.01021 -0.01547 AFIX 43 H15' 2 1.093997 0.765494 -0.167817 11.00000 -1.20000 AFIX 65 C16' 1 1.108105 0.838703 -0.257479 11.00000 0.07134 0.08969 = 0.06655 -0.00021 -0.01183 -0.02032 AFIX 43 H16' 2 1.182147 0.858576 -0.249026 11.00000 -1.20000 AFIX 65 C17' 1 1.052133 0.864917 -0.318087 11.00000 0.07568 0.09885 = 0.04971 -0.00039 -0.00847 -0.01466 C18' 1 0.943798 0.835840 -0.330456 11.00000 0.06885 0.13241 = 0.05227 0.01005 -0.01660 -0.02139 AFIX 43 H18' 2 0.905544 0.853756 -0.371879 11.00000 -1.20000 AFIX 65 C19' 1 0.891434 0.780548 -0.282217 11.00000 0.06233 0.12917 = 0.04746 0.00144 -0.00958 -0.02109 AFIX 43 H19' 2 0.817392 0.760675 -0.290671 11.00000 -1.20000 AFIX 0 C20' 1 1.114613 0.921098 -0.375107 11.00000 0.10374 0.11036 = 0.08068 0.01138 -0.01142 -0.02950 C21' 1 1.245391 0.943017 -0.356351 11.00000 0.11398 0.17476 = 0.10095 0.03286 -0.00936 -0.06496 AFIX 137 H21D 2 1.221530 0.980827 -0.314758 11.00000 -1.50000 H21E 2 1.277552 0.980348 -0.393375 11.00000 -1.50000 H21F 2 1.317196 0.881304 -0.349432 11.00000 -1.50000 AFIX 0 C22' 1 1.004924 1.018825 -0.390950 11.00000 0.13129 0.11924 = 0.11274 0.03920 -0.03114 -0.03430 AFIX 137 H22D 2 0.940836 1.006148 -0.417869 11.00000 -1.50000 H22E 2 1.048520 1.062411 -0.416497 11.00000 -1.50000 H22F 2 0.956184 1.049598 -0.348484 11.00000 -1.50000 AFIX 0 C23' 1 1.160390 0.857286 -0.441736 11.00000 0.16434 0.18196 = 0.06327 -0.00147 0.02484 -0.06184 AFIX 137 H23D 2 1.225155 0.793577 -0.431604 11.00000 -1.50000 H23E 2 1.203401 0.890893 -0.477109 11.00000 -1.50000 H23F 2 1.080769 0.848142 -0.457471 11.00000 -1.50000 AFIX 66 C24' 1 0.605945 0.194231 0.146090 11.00000 0.08624 0.06481 = 0.03717 0.00779 -0.03133 -0.01076 C25' 1 0.708533 0.118782 0.112652 11.00000 0.08522 0.08043 = 0.07309 -0.00798 -0.03253 -0.01453 AFIX 43 H25' 2 0.779984 0.132349 0.083908 11.00000 -1.20000 AFIX 65 C26' 1 0.706578 0.023482 0.121270 11.00000 0.09965 0.07606 = 0.09023 -0.00581 -0.04003 -0.00490 AFIX 43 H26' 2 0.776693 -0.028084 0.098417 11.00000 -1.20000 AFIX 65 C27' 1 0.602036 0.003630 0.163326 11.00000 0.12627 0.07990 = 0.08181 0.00602 -0.05413 -0.03358 AFIX 43 H27' 2 0.600700 -0.061504 0.169216 11.00000 -1.20000 AFIX 65 C28' 1 0.499447 0.079078 0.196764 11.00000 0.12803 0.09343 = 0.06153 0.00665 -0.02594 -0.04238 AFIX 43 H28' 2 0.427997 0.065510 0.225508 11.00000 -1.20000 AFIX 65 C29' 1 0.501400 0.174378 0.188147 11.00000 0.10854 0.08274 = 0.05467 0.01020 -0.01390 -0.03403 AFIX 43 H29' 2 0.431285 0.225944 0.211000 11.00000 -1.20000 AFIX 66 C30' 1 0.471732 0.383938 0.244727 11.00000 0.08599 0.08437 = 0.04195 0.00318 -0.01655 -0.01327 C31' 1 0.334379 0.437478 0.252271 11.00000 0.07432 0.09354 = 0.04710 0.00791 -0.01570 -0.03125 AFIX 43 H31' 2 0.293085 0.472674 0.214737 11.00000 -1.20000 AFIX 65 C32' 1 0.257444 0.439522 0.314734 11.00000 0.08021 0.10996 = 0.07082 0.00551 -0.00578 -0.03468 AFIX 43 H32' 2 0.163570 0.476115 0.319890 11.00000 -1.20000 AFIX 65 C33' 1 0.317863 0.388025 0.369653 11.00000 0.10585 0.10185 = 0.05775 0.00773 0.00941 -0.02577 AFIX 43 H33' 2 0.265281 0.389422 0.412344 11.00000 -1.20000 AFIX 65 C34' 1 0.455216 0.334485 0.362110 11.00000 0.11066 0.10719 = 0.04600 0.00678 -0.01364 -0.02392 AFIX 43 H34' 2 0.496509 0.299289 0.399645 11.00000 -1.20000 AFIX 65 C35' 1 0.532151 0.332440 0.299647 11.00000 0.07994 0.10450 = 0.05212 0.01662 -0.01092 -0.01708 AFIX 43 H35' 2 0.626026 0.295847 0.294491 11.00000 -1.20000 AFIX 0 HKLF 4 REM safe_p1 in P-1 #2 REM R1 = 0.0905 for 2221 Fo > 4sig(Fo) and 0.1669 for all 4782 data REM 541 parameters refined using 194 restraints END WGHT 0.1509 0.0000 REM Highest difference peak 0.218, deepest hole -0.209, 1-sigma level 0.046 Q1 1 0.4738 0.4427 0.1572 11.00000 0.05 0.22 Q2 1 0.8205 0.3745 0.0390 11.00000 0.05 0.21 Q3 1 0.5009 0.7669 0.1036 11.00000 0.05 0.21 Q4 1 1.2084 0.7414 -0.2449 11.00000 0.05 0.18 Q5 1 0.7572 0.5203 0.1434 11.00000 0.05 0.18 Q6 1 0.5866 0.3168 0.4237 11.00000 0.05 0.18 Q7 1 0.2251 0.8801 0.1237 11.00000 0.05 0.18 Q8 1 0.6844 0.3293 0.1708 11.00000 0.05 0.17 Q9 1 0.5557 0.6257 0.2257 11.00000 0.05 0.17 Q10 1 0.7089 0.5639 0.2734 11.00000 0.05 0.17 Q11 1 0.7710 0.2360 0.0960 11.00000 0.05 0.17 Q12 1 1.0903 0.2422 0.6792 11.00000 0.05 0.16 Q13 1 0.7606 0.5191 -0.0320 11.00000 0.05 0.16 Q14 1 0.9045 0.2018 0.7922 11.00000 0.05 0.16 Q15 1 0.4358 0.7145 0.2182 11.00000 0.05 0.16 Q16 1 0.4270 0.7406 0.2118 11.00000 0.05 0.16 Q17 1 1.0690 0.3831 0.4975 11.00000 0.05 0.15 Q18 1 0.8427 0.2872 0.0589 11.00000 0.05 0.15 Q19 1 0.4155 0.2485 0.1817 11.00000 0.05 0.15 Q20 1 0.8632 0.8097 -0.3738 11.00000 0.05 0.15 ; _shelx_res_checksum 66442 _shelx_hkl_file ; -9 -2 1 0.23 12.21 -9 -1 1 33.59 13.83 -9 -1 2 0.32 13.42 -9 -1 3 0.51 13.86 -9 -1 4 0.29 14.28 -9 -1 5 29.40 14.44 -9 -1 6 3.54 14.80 -9 0 2 0.34 14.74 -9 0 3 3.05 14.48 -9 0 4 0.01 15.23 -9 0 5 0.06 15.32 -9 0 6 5.72 15.78 -9 1 1 0.04 14.43 -9 1 2 0.04 15.47 -9 1 3 0.21 15.13 -9 1 4 0.47 15.60 -9 2 1 0.01 14.92 -9 2 2 0.04 15.92 -9 2 3 0.15 16.72 -8 -3 1 0.09 9.79 -8 -3 2 0.08 10.21 -8 -3 3 0.02 9.96 -8 -2 1 0.35 11.17 -8 -2 2 0.01 11.27 -8 -2 3 0.09 11.74 -8 -2 4 0.09 11.65 -8 -2 5 8.65 12.58 -8 -1 1 0.00 11.94 -8 -1 2 0.20 12.65 -8 -1 3 0.24 12.88 -8 -1 4 45.35 13.14 -8 -1 5 0.01 13.40 -8 -1 6 0.01 13.45 -8 0 1 0.45 12.60 -8 0 2 0.29 13.45 -8 0 3 0.00 13.36 -8 0 4 25.27 14.27 -8 0 5 9.52 14.23 -8 0 6 0.01 14.77 -8 0 7 0.00 14.58 -8 0 8 0.01 15.28 -8 1 1 0.03 12.74 -8 1 3 1.70 14.66 -8 1 4 1.66 14.41 -8 1 5 0.55 15.17 -8 1 6 18.25 15.58 -8 1 7 0.05 15.83 -8 1 8 42.33 15.90 -8 1 9 0.07 16.16 -8 2 1 0.08 13.69 -8 2 2 0.73 14.45 -8 2 3 1.34 15.46 -8 2 4 0.66 15.34 -8 2 5 0.00 15.75 -8 2 6 15.22 16.52 -8 2 7 0.74 16.40 -8 2 8 4.28 17.30 -8 3 1 14.56 14.04 -8 3 2 0.12 15.07 -8 3 3 0.18 15.58 -8 3 4 0.00 16.48 -8 3 5 4.83 16.34 -8 3 6 3.64 17.02 -8 4 1 6.34 14.62 -8 4 2 0.39 15.55 -8 4 3 0.28 16.17 -8 4 4 0.00 17.54 -8 5 1 23.10 15.34 -7 -3 1 9.14 8.56 -7 -3 2 0.17 8.94 -7 -3 6 193.04 10.61 -7 -3 7 0.01 8.77 -7 -3 8 0.01 9.36 -7 -3 9 245.62 12.46 -7 -3 10 233.60 13.17 -7 -3 11 43.81 12.64 -7 -2 2 0.38 10.05 -7 -2 3 0.45 10.34 -7 -2 4 0.00 10.47 -7 -2 9 1.83 11.12 -7 -2 10 63.87 11.19 -7 -2 11 7.09 11.37 -7 -2 12 12.10 12.10 -7 -1 1 0.15 10.53 -7 -1 2 0.03 11.36 -7 -1 3 0.01 11.37 -7 -1 4 52.44 11.94 -7 -1 5 1.28 12.24 -7 -1 6 77.36 12.89 -7 -1 10 7.26 11.61 -7 -1 11 0.18 12.38 -7 -1 12 0.00 12.18 -7 0 1 10.39 11.03 -7 0 2 12.77 12.07 -7 0 3 34.87 12.27 -7 0 4 212.10 13.63 -7 0 5 0.29 13.06 -7 0 6 136.00 14.17 -7 0 7 22.53 13.66 -7 0 8 0.27 14.14 -7 0 12 38.68 12.67 -7 1 1 5.04 11.35 -7 1 2 1.41 12.59 -7 1 3 0.09 13.52 -7 1 4 4.00 13.55 -7 1 5 89.53 14.37 -7 1 6 51.61 14.45 -7 1 7 82.55 15.10 -7 1 8 5.21 14.71 -7 1 9 0.16 15.77 -7 2 1 39.35 12.01 -7 2 2 6.87 13.03 -7 2 3 0.14 14.13 -7 2 4 0.00 14.55 -7 2 5 0.04 14.49 -7 2 6 3.16 15.16 -7 2 7 0.02 15.58 -7 2 8 13.70 15.88 -7 2 9 0.70 15.72 -7 2 10 8.85 16.36 -7 3 1 8.82 13.20 -7 3 2 49.01 14.04 -7 3 3 0.02 14.74 -7 3 4 0.06 15.38 -7 3 5 0.20 15.46 -7 3 6 0.19 15.95 -7 3 7 0.05 16.49 -7 3 8 0.00 16.47 -7 3 9 0.00 16.70 -7 3 10 27.19 16.77 -7 4 1 46.46 14.27 -7 4 2 12.24 14.33 -7 4 3 59.43 15.65 -7 4 4 1.26 16.28 -7 4 5 0.01 16.66 -7 4 6 3.15 16.31 -7 4 7 0.05 16.99 -7 4 8 8.32 16.86 -7 5 1 30.52 14.96 -7 5 2 0.04 14.59 -7 5 3 0.08 15.83 -7 5 4 0.02 16.35 -7 5 5 0.12 17.44 -7 5 6 0.00 16.63 -7 5 7 0.01 17.46 -7 6 1 4.27 15.21 -7 6 2 0.04 15.68 -7 6 3 0.03 16.22 -7 6 4 0.06 16.92 -6 -5 4 28.34 5.57 -6 -5 5 16.48 6.86 -6 -5 6 20.39 7.47 -6 -5 7 56.30 8.12 -6 -5 8 32.41 8.70 -6 -5 9 51.38 9.64 -6 -5 10 34.63 9.87 -6 -5 11 24.38 10.77 -6 -5 12 16.68 11.41 -6 -5 13 47.49 12.02 -6 -5 14 30.39 12.74 -6 -4 3 70.24 6.31 -6 -4 4 1.22 6.62 -6 -4 5 95.37 8.28 -6 -4 6 1.20 7.93 -6 -4 7 2.19 8.37 -6 -4 8 38.36 9.36 -6 -4 9 78.09 9.87 -6 -4 10 175.26 12.22 -6 -4 11 83.85 11.13 -6 -4 12 7.50 11.98 -6 -4 13 6.42 12.50 -6 -4 14 4.83 13.13 -6 -3 1 45.99 7.66 -6 -3 2 1.67 7.68 -6 -3 5 13.29 7.66 -6 -3 6 17.81 8.01 -6 -3 7 114.88 10.12 -6 -3 8 98.82 9.44 -6 -3 9 232.14 12.12 -6 -3 10 169.76 12.85 -6 -3 11 133.80 13.50 -6 -3 12 23.37 12.17 -6 -3 13 0.01 12.25 -6 -3 14 0.34 12.49 -6 -2 1 10.08 8.99 -6 -2 2 1.48 9.06 -6 -2 3 0.48 9.62 -6 -2 4 0.45 10.02 -6 -2 8 14.61 10.08 -6 -2 9 14.96 10.02 -6 -2 10 48.00 10.59 -6 -2 11 10.77 11.08 -6 -2 12 11.63 11.78 -6 -2 13 15.54 12.92 -6 -2 14 0.94 12.97 -6 -1 1 0.51 9.47 -6 -1 2 19.12 10.48 -6 -1 3 36.09 10.58 -6 -1 4 15.58 10.99 -6 -1 5 190.30 12.16 -6 -1 6 34.25 12.04 -6 -1 10 38.81 11.27 -6 -1 11 51.85 11.30 -6 -1 12 27.87 11.70 -6 -1 13 47.86 12.20 -6 -1 14 47.08 13.25 -6 0 1 228.68 11.28 -6 0 2 65.67 11.11 -6 0 3 0.17 11.57 -6 0 4 46.97 11.97 -6 0 5 0.01 12.32 -6 0 6 0.05 12.48 -6 0 7 2.69 12.54 -6 0 12 34.86 12.61 -6 0 13 52.90 12.36 -6 0 14 34.19 12.82 -6 1 1 41.82 10.58 -6 1 2 55.05 11.59 -6 1 3 37.83 12.67 -6 1 4 64.46 12.72 -6 1 5 0.13 13.14 -6 1 6 0.29 13.45 -6 1 7 11.30 13.91 -6 1 8 18.87 14.15 -6 1 9 18.18 14.42 -6 1 13 8.25 13.24 -6 2 1 148.51 13.28 -6 2 2 0.43 11.76 -6 2 3 0.30 12.40 -6 2 4 59.59 13.88 -6 2 5 14.68 13.59 -6 2 6 0.31 14.17 -6 2 7 0.29 14.69 -6 2 8 51.17 15.55 -6 2 9 0.29 15.01 -6 2 10 28.23 15.57 -6 3 1 0.02 12.10 -6 3 2 27.44 12.69 -6 3 3 0.00 13.39 -6 3 4 0.03 14.19 -6 3 5 6.91 14.31 -6 3 6 39.20 15.00 -6 3 7 0.00 15.92 -6 3 8 0.00 15.64 -6 3 9 16.03 16.18 -6 3 10 4.68 16.16 -6 3 11 1.55 16.52 -6 4 1 54.27 13.12 -6 4 2 54.24 12.98 -6 4 3 34.62 14.06 -6 4 4 18.21 14.92 -6 4 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29.36 11.31 -5 -8 13 11.60 11.81 -5 -7 4 26.92 6.64 -5 -7 5 16.28 6.74 -5 -7 6 107.58 8.87 -5 -7 7 16.14 7.58 -5 -7 8 30.85 8.63 -5 -7 9 11.91 9.07 -5 -7 10 10.89 9.54 -5 -7 11 2.56 10.23 -5 -7 12 73.50 11.36 -5 -7 13 30.70 11.49 -5 -7 14 5.25 11.88 -5 -6 4 107.57 6.85 -5 -6 5 11.78 6.44 -5 -6 6 23.13 6.87 -5 -6 7 1.96 7.84 -5 -6 8 5.29 8.41 -5 -6 9 67.97 9.26 -5 -6 10 10.79 9.91 -5 -6 11 0.76 10.43 -5 -6 12 0.15 11.22 -5 -6 13 12.55 11.42 -5 -6 14 1.39 11.91 -5 -6 15 0.38 12.35 -5 -5 4 71.38 6.47 -5 -5 5 17.33 7.02 -5 -5 6 523.15 9.14 -5 -5 7 137.39 9.30 -5 -5 8 13.30 8.59 -5 -5 9 0.33 9.29 -5 -5 10 12.04 9.91 -5 -5 11 52.28 10.74 -5 -5 12 9.35 10.85 -5 -5 13 0.06 11.63 -5 -5 14 29.29 12.21 -5 -5 15 10.15 12.60 -5 -4 3 26.26 5.32 -5 -4 4 0.25 5.93 -5 -4 5 6.39 6.60 -5 -4 6 208.35 8.76 -5 -4 7 19.71 8.22 -5 -4 8 110.25 10.44 -5 -4 9 0.78 9.61 -5 -4 10 0.29 10.35 -5 -4 11 0.09 11.08 -5 -4 12 4.81 11.61 -5 -4 13 58.14 12.77 -5 -4 14 14.97 12.69 -5 -4 15 41.64 12.44 -5 -3 4 15.39 6.39 -5 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16.69 0 11 7 19.98 16.80 0 11 8 8.34 17.09 0 11 9 1.37 17.30 0 11 10 2.46 17.02 0 11 11 0.50 17.54 0 12 0 23.10 14.30 0 12 1 5.14 14.54 0 12 2 6.17 14.67 0 12 3 0.11 15.25 0 12 4 0.20 16.12 0 12 5 9.17 17.07 0 12 6 0.32 17.44 0 12 7 34.06 16.91 0 12 8 2.84 17.62 0 12 9 0.47 17.92 0 13 0 13.43 14.89 0 13 1 22.75 15.85 0 13 2 11.08 15.41 0 13 3 0.36 16.01 0 13 4 0.28 16.62 0 13 5 27.19 18.16 0 13 6 8.80 18.27 1 -13 0 3.33 15.42 1 -13 1 7.75 15.54 1 -13 2 0.02 16.28 1 -12 0 0.09 14.44 1 -12 1 10.82 15.67 1 -12 2 5.03 14.99 1 -12 3 0.03 14.18 1 -12 4 17.38 14.20 1 -12 5 1.41 13.52 1 -12 6 0.24 13.43 1 -12 7 7.14 13.62 1 -11 0 52.05 14.48 1 -11 1 6.77 14.40 1 -11 2 20.03 13.44 1 -11 3 1.63 13.31 1 -11 4 0.17 12.75 1 -11 5 10.29 12.65 1 -11 6 0.11 12.85 1 -11 7 0.49 12.62 1 -11 8 70.18 12.02 1 -11 9 0.07 13.30 1 -11 10 10.51 14.16 1 -10 0 9.69 14.12 1 -10 1 5.71 13.05 1 -10 2 52.91 12.84 1 -10 3 29.93 12.73 1 -10 4 0.12 12.01 1 -10 5 0.17 11.82 1 -10 6 4.05 11.67 1 -10 7 0.55 12.74 1 -10 8 12.21 13.02 1 -10 9 0.52 13.46 1 -10 10 12.39 13.36 1 -10 11 75.47 14.34 1 -10 12 4.21 14.26 1 -9 0 22.32 13.35 1 -9 1 25.45 12.13 1 -9 2 2.85 11.38 1 -9 3 0.01 11.14 1 -9 4 12.02 11.60 1 -9 5 4.79 11.21 1 -9 6 0.01 12.04 1 -9 7 3.16 12.67 1 -9 8 68.82 12.94 1 -9 9 75.21 13.20 1 -9 10 40.72 13.02 1 -9 11 70.41 13.04 1 -9 12 5.99 12.75 1 -9 13 0.46 12.29 1 -9 14 10.55 12.68 1 -8 0 158.31 13.43 1 -8 1 0.63 11.13 1 -8 2 7.66 10.88 1 -8 3 0.05 10.90 1 -8 4 9.22 10.26 1 -8 5 44.44 11.37 1 -8 6 98.89 11.77 1 -8 7 35.26 11.37 1 -8 8 9.72 12.00 1 -8 9 9.91 11.88 1 -8 10 1.37 11.76 1 -8 11 53.03 11.79 1 -8 12 163.34 14.88 1 -8 13 52.33 12.26 1 -8 14 11.46 11.73 1 -8 15 7.40 12.58 1 -7 1 240.64 13.27 1 -7 2 11.66 10.26 1 -7 3 8.57 9.75 1 -7 4 40.44 10.93 1 -7 5 46.08 11.09 1 -7 6 109.23 10.77 1 -7 7 115.45 13.41 1 -7 8 26.62 10.89 1 -7 9 14.70 10.47 1 -7 10 17.21 10.70 1 -7 11 11.11 10.27 1 -7 12 176.94 13.98 1 -7 13 59.73 11.76 1 -7 14 143.22 14.88 1 -7 15 100.78 12.42 1 -7 16 19.05 12.44 1 -6 0 82.76 11.03 1 -6 1 74.11 10.33 1 -6 2 106.61 12.08 1 -6 3 25.37 9.23 1 -6 4 131.91 12.75 1 -6 5 19.66 10.41 1 -6 6 123.49 10.79 1 -6 7 85.61 10.19 1 -6 8 2.00 9.87 1 -6 9 55.70 10.32 1 -6 10 1.63 9.96 1 -6 11 56.96 10.67 1 -6 12 44.36 11.06 1 -6 13 0.21 10.66 1 -6 14 11.49 11.05 1 -6 15 201.60 14.46 1 -6 16 65.85 12.09 1 -6 17 11.36 12.92 1 -5 0 6.10 10.20 1 -5 1 43.42 9.80 1 -5 2 94.95 11.13 1 -5 3 106.61 12.20 1 -5 4 6.75 9.63 1 -5 5 46.18 9.67 1 -5 6 122.48 11.72 1 -5 7 99.84 11.60 1 -5 8 41.04 9.76 1 -5 9 16.34 9.65 1 -5 10 57.75 9.34 1 -5 11 78.38 10.23 1 -5 12 30.66 11.03 1 -5 13 49.90 11.43 1 -5 14 155.41 14.68 1 -5 15 109.10 12.49 1 -5 16 26.72 12.47 1 -5 17 0.76 12.56 1 -5 18 31.30 13.00 1 -4 0 15.65 9.86 1 -4 1 2.42 9.32 1 -4 2 484.67 11.92 1 -4 3 1.27 9.37 1 -4 4 56.76 9.59 1 -4 5 316.54 11.46 1 -4 6 177.32 11.33 1 -4 7 16.38 9.20 1 -4 8 22.43 8.80 1 -4 9 121.31 10.70 1 -4 10 4.09 9.88 1 -4 11 1.02 9.93 1 -4 12 1.27 10.16 1 -4 13 87.58 11.00 1 -4 14 47.86 11.18 1 -4 15 18.27 12.01 1 -4 16 8.39 12.17 1 -4 17 47.44 12.58 1 -4 18 13.72 12.99 1 -3 0 516.74 11.27 1 -3 1 373.27 10.51 1 -3 2 35.26 8.87 1 -3 3 0.00 8.54 1 -3 4 307.43 10.71 1 -3 5 24.17 8.55 1 -3 6 59.34 8.82 1 -3 7 115.82 11.48 1 -3 8 354.17 11.56 1 -3 9 162.99 9.77 1 -3 10 154.86 12.48 1 -3 11 110.68 10.41 1 -3 12 59.80 10.78 1 -3 13 32.30 10.57 1 -3 14 45.68 10.84 1 -3 15 66.51 11.58 1 -3 16 50.87 11.82 1 -3 17 31.38 12.15 1 -3 18 36.24 12.37 1 -3 19 12.20 12.53 1 -2 1 1360.55 10.99 1 -2 2 8.25 7.58 1 -2 3 547.20 9.53 1 -2 4 42.48 10.00 1 -2 5 48.55 10.51 1 -2 6 101.75 9.90 1 -2 7 22.39 9.24 1 -2 8 629.92 12.40 1 -2 9 188.80 11.70 1 -2 10 209.73 12.32 1 -2 11 171.10 12.46 1 -2 12 16.96 10.10 1 -2 13 1.98 11.47 1 -2 14 170.23 14.58 1 -2 15 4.54 12.29 1 -2 16 0.77 12.75 1 -2 17 21.38 13.69 1 -2 18 78.81 12.74 1 -2 19 64.43 13.60 1 -1 0 822.31 6.98 1 -1 1 131.92 5.54 1 -1 4 263.39 10.04 1 -1 5 277.50 10.43 1 -1 6 358.75 11.64 1 -1 7 116.92 10.11 1 -1 8 603.47 12.45 1 -1 9 495.12 12.76 1 -1 10 4.24 10.18 1 -1 11 3.41 10.33 1 -1 12 51.96 10.64 1 -1 13 12.43 11.08 1 -1 14 44.55 11.62 1 -1 15 54.39 12.06 1 -1 16 16.60 12.45 1 -1 17 0.04 12.55 1 -1 18 5.14 12.90 1 -1 19 19.28 13.62 1 0 5 3.11 8.25 1 0 7 1810.19 14.06 1 0 8 141.64 11.70 1 0 9 1781.85 14.59 1 0 10 74.69 11.41 1 0 11 32.65 11.57 1 0 12 0.48 11.04 1 0 13 53.98 11.54 1 0 14 4.70 11.30 1 0 15 81.92 12.33 1 0 16 66.53 12.34 1 0 17 11.52 13.07 1 0 18 168.18 15.61 1 0 19 28.01 14.07 1 1 1 52.77 2.97 1 1 3 271.82 8.14 1 1 5 96.03 10.23 1 1 6 149.65 11.04 1 1 7 54.30 9.59 1 1 8 14.64 9.92 1 1 9 8.49 10.14 1 1 10 109.14 10.96 1 1 11 65.50 11.01 1 1 12 169.87 13.17 1 1 13 47.62 11.41 1 1 14 21.41 12.09 1 1 15 110.40 13.14 1 1 16 73.84 13.70 1 1 17 39.03 14.30 1 1 18 46.64 14.90 1 1 19 15.11 14.45 1 2 0 2.39 4.23 1 2 1 122.25 6.09 1 2 6 1266.51 12.16 1 2 7 53.57 9.31 1 2 8 443.39 12.00 1 2 9 0.05 9.89 1 2 10 0.59 10.46 1 2 11 127.95 12.78 1 2 12 57.36 11.84 1 2 13 13.78 11.73 1 2 14 25.54 11.92 1 2 15 33.17 12.58 1 2 16 1.12 12.56 1 2 17 63.63 13.33 1 2 18 0.33 13.56 1 2 19 0.00 14.78 1 3 0 1173.59 8.70 1 3 1 634.57 9.00 1 3 3 18.22 9.98 1 3 4 166.36 11.75 1 3 7 40.41 9.67 1 3 8 170.01 11.42 1 3 9 326.41 12.65 1 3 10 8.28 10.09 1 3 11 495.85 13.10 1 3 12 10.16 10.99 1 3 13 164.00 13.66 1 3 14 71.67 12.85 1 3 15 42.13 13.08 1 3 16 16.03 13.17 1 3 17 48.09 13.61 1 3 18 80.23 14.20 1 3 19 3.36 13.62 1 4 0 488.28 10.04 1 4 2 2247.64 12.54 1 4 3 1318.27 12.37 1 4 4 803.26 12.76 1 4 5 339.60 12.83 1 4 6 748.25 13.72 1 4 9 151.36 12.22 1 4 10 20.89 10.30 1 4 11 14.12 10.61 1 4 12 30.56 10.68 1 4 13 16.70 11.09 1 4 14 10.68 12.19 1 4 15 0.21 12.19 1 4 16 8.35 13.36 1 4 17 270.61 16.36 1 4 18 10.56 14.61 1 4 19 20.88 14.57 1 5 0 10.70 9.04 1 5 1 1009.93 11.93 1 5 2 1538.27 13.19 1 5 3 16.36 11.28 1 5 4 198.01 12.52 1 5 5 0.28 12.00 1 5 6 26.04 12.51 1 5 7 663.50 14.26 1 5 11 122.82 13.28 1 5 12 498.49 14.64 1 5 13 25.27 11.83 1 5 14 8.11 11.64 1 5 15 1.11 12.01 1 5 16 26.75 13.08 1 5 17 25.47 13.52 1 5 18 30.36 14.30 1 6 0 0.83 9.70 1 6 1 206.91 11.16 1 6 2 212.65 11.49 1 6 3 190.68 12.69 1 6 4 129.56 12.49 1 6 5 31.03 12.52 1 6 6 10.08 12.70 1 6 7 26.75 13.27 1 6 8 93.23 13.18 1 6 13 25.99 12.03 1 6 14 17.51 13.32 1 6 15 34.84 13.24 1 6 16 38.12 12.74 1 6 17 0.14 13.00 1 6 18 22.35 13.69 1 7 0 246.07 12.43 1 7 1 184.84 12.33 1 7 2 80.10 10.92 1 7 3 432.14 13.74 1 7 4 90.06 12.69 1 7 5 270.91 13.34 1 7 6 621.60 14.41 1 7 7 76.99 13.47 1 7 8 0.01 13.47 1 7 9 72.16 14.08 1 7 10 33.34 14.33 1 7 14 41.21 13.31 1 7 15 60.63 13.89 1 7 16 41.49 13.34 1 7 17 17.90 13.39 1 8 0 10.24 11.03 1 8 1 0.01 11.13 1 8 2 1.88 11.26 1 8 3 236.36 12.96 1 8 4 1.32 12.88 1 8 5 26.25 12.80 1 8 6 9.84 13.68 1 8 7 13.74 14.04 1 8 8 7.79 14.17 1 8 9 11.28 14.06 1 8 10 0.30 14.66 1 8 11 55.75 15.40 1 8 15 0.01 13.49 1 8 16 0.11 13.68 1 9 0 22.47 12.01 1 9 1 0.49 12.02 1 9 2 2.43 11.88 1 9 3 24.00 12.43 1 9 4 1.45 13.26 1 9 5 41.11 14.09 1 9 6 1.16 13.93 1 9 7 24.19 14.18 1 9 8 9.12 14.73 1 9 9 0.00 15.09 1 9 10 9.51 14.96 1 9 11 16.88 15.76 1 10 0 0.62 12.72 1 10 1 34.20 12.47 1 10 2 17.59 12.21 1 10 3 19.82 13.32 1 10 4 0.12 13.71 1 10 5 76.86 14.93 1 10 6 1.39 14.73 1 10 7 76.50 15.55 1 10 8 0.26 15.94 1 10 9 39.64 16.39 1 10 10 52.94 16.21 1 10 11 31.78 16.40 1 10 12 13.78 16.68 1 11 0 0.63 13.06 1 11 1 87.86 13.64 1 11 2 3.52 13.19 1 11 3 1.47 14.04 1 11 4 16.61 14.66 1 11 5 17.74 15.52 1 11 6 12.19 15.45 1 11 7 15.37 16.11 1 11 8 58.45 16.39 1 11 9 15.35 16.86 1 11 10 0.01 16.77 1 11 11 0.00 16.40 1 11 12 0.00 17.03 1 12 0 0.05 14.18 1 12 1 25.96 14.01 1 12 2 11.50 14.33 1 12 3 0.43 15.03 1 12 4 15.76 15.56 1 12 5 9.60 16.48 1 12 6 5.67 16.27 1 12 7 0.25 16.79 1 12 8 27.63 16.98 1 12 9 0.24 17.12 1 12 10 11.45 17.67 1 13 0 23.19 14.84 1 13 1 15.66 14.41 1 13 2 0.18 14.89 1 13 3 56.63 15.96 1 13 4 2.90 16.49 1 13 5 2.69 16.92 1 13 6 4.86 16.86 1 13 7 18.15 17.66 1 13 8 0.02 17.59 1 14 0 0.47 15.40 1 14 1 22.26 15.12 1 14 2 1.31 15.82 2 -12 0 7.38 15.70 2 -12 1 0.06 15.76 2 -12 2 0.28 15.28 2 -12 3 4.84 14.75 2 -12 4 10.80 14.23 2 -12 5 23.68 14.37 2 -11 0 17.35 14.63 2 -11 1 0.54 15.70 2 -11 2 2.29 14.49 2 -11 3 32.71 13.98 2 -11 4 11.71 13.67 2 -11 5 41.93 13.46 2 -11 6 14.68 12.84 2 -11 7 0.41 13.27 2 -11 8 0.22 12.81 2 -11 9 71.68 12.55 2 -10 0 7.47 14.43 2 -10 1 8.13 13.84 2 -10 2 28.25 13.28 2 -10 3 1.83 13.01 2 -10 4 0.34 12.42 2 -10 5 1.61 12.34 2 -10 6 31.66 12.61 2 -10 7 0.53 12.66 2 -10 8 17.85 13.77 2 -10 9 7.61 13.23 2 -10 10 10.59 14.13 2 -10 11 10.55 13.85 2 -9 0 44.75 13.95 2 -9 1 80.14 12.97 2 -9 2 25.24 12.59 2 -9 3 0.24 11.82 2 -9 4 1.37 12.03 2 -9 5 0.10 11.61 2 -9 6 23.99 11.51 2 -9 7 23.94 12.35 2 -9 8 0.00 13.19 2 -9 9 8.05 13.66 2 -9 10 93.59 13.43 2 -9 11 27.94 13.49 2 -9 12 166.46 16.17 2 -9 13 31.46 13.10 2 -8 0 8.58 12.92 2 -8 1 0.42 12.00 2 -8 2 0.05 11.48 2 -8 3 11.42 11.37 2 -8 4 12.10 11.32 2 -8 5 0.06 10.59 2 -8 6 35.67 11.46 2 -8 7 9.49 12.21 2 -8 8 0.15 11.77 2 -8 9 1.43 12.34 2 -8 10 6.98 12.57 2 -8 11 27.98 12.22 2 -8 12 121.88 14.80 2 -8 13 108.10 12.58 2 -8 14 0.54 12.41 2 -7 0 20.42 11.94 2 -7 1 50.74 11.19 2 -7 2 4.63 10.76 2 -7 3 13.09 10.76 2 -7 4 252.97 12.92 2 -7 5 0.84 11.01 2 -7 6 10.75 11.65 2 -7 7 75.28 11.13 2 -7 8 76.04 11.66 2 -7 9 52.27 11.90 2 -7 10 116.62 11.52 2 -7 11 23.46 11.44 2 -7 12 20.32 11.51 2 -7 13 56.49 12.00 2 -7 14 5.46 11.75 2 -7 15 9.67 12.26 2 -6 0 563.24 13.44 2 -6 1 94.26 10.79 2 -6 2 63.02 10.78 2 -6 3 189.72 12.26 2 -6 4 66.38 10.61 2 -6 5 7.19 10.80 2 -6 6 31.36 10.95 2 -6 7 18.39 10.65 2 -6 8 31.08 10.33 2 -6 9 1.97 10.29 2 -6 10 8.10 10.44 2 -6 11 2.06 11.01 2 -6 12 170.78 13.94 2 -6 13 34.93 11.46 2 -6 14 16.57 11.52 2 -6 15 5.28 11.98 2 -6 16 38.31 12.14 2 -5 0 116.97 12.63 2 -5 1 256.48 12.63 2 -5 2 566.83 12.69 2 -5 3 43.37 10.54 2 -5 4 139.07 12.05 2 -5 5 559.21 13.58 2 -5 6 4.52 9.84 2 -5 7 15.12 9.97 2 -5 8 69.28 9.75 2 -5 9 21.42 9.86 2 -5 10 0.03 10.15 2 -5 11 5.90 10.16 2 -5 12 53.32 10.44 2 -5 13 42.17 10.38 2 -5 14 93.11 11.50 2 -5 15 0.17 10.98 2 -5 16 98.48 13.01 2 -5 17 72.49 13.13 2 -4 0 5.91 10.32 2 -4 1 54.96 9.69 2 -4 2 0.69 9.18 2 -4 3 59.69 10.16 2 -4 4 187.76 12.30 2 -4 5 405.88 12.48 2 -4 6 135.92 11.39 2 -4 7 56.79 9.36 2 -4 8 42.84 9.28 2 -4 9 246.29 11.99 2 -4 10 23.50 8.90 2 -4 11 7.81 9.30 2 -4 12 8.27 10.94 2 -4 13 0.11 10.87 2 -4 14 76.02 11.56 2 -4 15 7.61 12.07 2 -4 16 0.04 11.76 2 -4 17 9.77 12.33 2 -4 18 0.54 12.61 2 -3 0 511.06 12.13 2 -3 1 2132.29 13.56 2 -3 2 93.67 9.47 2 -3 3 773.20 12.50 2 -3 4 244.67 11.32 2 -3 5 166.68 10.83 2 -3 6 96.95 9.26 2 -3 7 231.07 11.50 2 -3 8 24.40 8.95 2 -3 9 163.33 11.84 2 -3 10 3.71 9.55 2 -3 11 1.58 10.22 2 -3 12 3.76 10.12 2 -3 13 3.01 10.64 2 -3 14 96.41 11.78 2 -3 15 45.88 11.89 2 -3 16 38.46 12.26 2 -3 17 28.64 12.66 2 -3 18 35.74 13.12 2 -2 0 936.80 11.25 2 -2 1 90.00 8.31 2 -2 2 10.76 8.95 2 -2 3 37.34 8.89 2 -2 4 105.97 8.36 2 -2 5 0.68 8.31 2 -2 6 65.19 8.49 2 -2 7 818.77 12.05 2 -2 8 247.25 11.31 2 -2 9 1236.74 13.39 2 -2 10 31.49 9.88 2 -2 11 8.80 9.93 2 -2 12 71.78 10.40 2 -2 13 4.66 10.54 2 -2 14 20.55 10.80 2 -2 15 34.17 11.37 2 -2 16 58.83 12.08 2 -2 17 119.05 14.56 2 -2 18 18.46 12.33 2 -2 19 85.26 13.28 2 -1 0 77.00 9.47 2 -1 1 1232.32 10.20 2 -1 2 62.19 8.09 2 -1 3 191.74 7.61 2 -1 4 55.44 7.50 2 -1 5 87.09 10.16 2 -1 6 51.09 8.73 2 -1 7 220.57 9.44 2 -1 8 56.85 9.49 2 -1 9 424.61 12.08 2 -1 10 3.70 9.59 2 -1 11 102.02 10.28 2 -1 12 0.92 10.18 2 -1 13 0.59 11.22 2 -1 14 45.57 12.04 2 -1 15 97.04 13.05 2 -1 16 29.95 12.93 2 -1 17 27.92 13.39 2 -1 18 8.95 14.05 2 -1 19 25.06 12.76 2 0 0 71.52 7.41 2 0 4 87.78 7.90 2 0 7 4.28 9.56 2 0 8 127.52 9.86 2 0 9 143.04 11.87 2 0 10 4.47 10.14 2 0 11 7.53 10.21 2 0 12 0.74 10.48 2 0 13 66.77 11.33 2 0 14 17.92 11.59 2 0 15 26.00 11.86 2 0 16 37.71 12.39 2 0 17 7.42 12.94 2 0 18 30.30 13.13 2 0 19 5.14 13.73 2 1 1 698.81 5.14 2 1 2 687.99 6.49 2 1 5 664.55 10.64 2 1 6 631.71 10.96 2 1 7 1027.07 12.48 2 1 8 42.00 9.77 2 1 9 1366.44 14.50 2 1 10 275.38 13.16 2 1 11 88.06 11.00 2 1 12 24.61 11.24 2 1 13 14.13 11.79 2 1 14 21.40 11.57 2 1 15 13.04 11.63 2 1 16 138.47 14.85 2 1 17 8.16 13.01 2 1 18 11.57 13.05 2 1 19 16.09 13.95 2 2 1 698.30 4.40 2 2 2 0.70 5.01 2 2 3 721.16 8.02 2 2 4 1.45 7.44 2 2 5 0.15 7.94 2 2 6 1041.59 11.73 2 2 7 324.62 10.90 2 2 8 317.70 11.59 2 2 9 791.85 12.82 2 2 10 258.23 12.36 2 2 11 375.95 12.87 2 2 12 43.01 11.03 2 2 13 42.63 11.31 2 2 14 0.18 12.04 2 2 15 31.30 13.10 2 2 16 211.26 16.15 2 2 17 108.43 15.10 2 2 18 13.20 14.06 2 2 19 49.01 14.08 2 3 1 348.11 6.84 2 3 5 1537.30 11.23 2 3 6 1578.02 11.58 2 3 7 721.72 11.55 2 3 8 596.08 11.79 2 3 9 108.52 10.63 2 3 10 630.95 13.44 2 3 11 46.48 10.76 2 3 12 104.93 11.61 2 3 13 11.39 11.63 2 3 14 142.84 14.36 2 3 15 0.25 12.40 2 3 16 27.70 12.86 2 3 17 0.33 13.14 2 3 18 58.20 14.57 2 3 19 15.93 14.56 2 4 0 1423.53 8.86 2 4 1 1325.33 9.54 2 4 2 2140.27 11.38 2 4 3 46.87 9.85 2 4 7 766.24 11.71 2 4 8 187.63 11.58 2 4 9 9.17 9.60 2 4 10 325.57 12.07 2 4 11 42.30 10.79 2 4 12 72.57 11.07 2 4 13 104.70 12.63 2 4 14 77.35 12.31 2 4 15 135.27 14.96 2 4 16 9.10 13.05 2 4 17 145.46 16.05 2 4 18 17.62 14.01 2 4 19 38.75 14.51 2 5 0 417.96 9.29 2 5 1 675.54 9.92 2 5 2 2920.42 13.00 2 5 3 126.93 10.76 2 5 4 602.76 11.93 2 5 5 491.96 12.74 2 5 9 175.92 11.95 2 5 10 3.26 10.68 2 5 11 55.94 11.14 2 5 12 83.83 10.77 2 5 13 312.44 13.61 2 5 14 70.33 12.04 2 5 15 362.51 15.31 2 5 16 22.57 13.55 2 5 17 416.40 17.11 2 5 18 20.06 14.46 2 5 19 12.12 14.27 2 6 0 76.25 9.29 2 6 1 831.38 10.93 2 6 2 70.99 11.16 2 6 3 77.60 10.69 2 6 4 539.65 12.40 2 6 5 246.21 12.81 2 6 6 26.09 11.70 2 6 7 312.49 13.99 2 6 11 71.06 11.03 2 6 12 81.18 12.33 2 6 13 124.00 14.18 2 6 14 0.23 11.61 2 6 15 62.59 12.43 2 6 16 28.92 13.16 2 6 17 86.06 14.38 2 6 18 5.44 14.66 2 7 0 112.49 10.68 2 7 1 27.81 10.05 2 7 2 242.90 11.59 2 7 3 35.23 11.30 2 7 4 42.91 11.68 2 7 5 566.66 13.33 2 7 6 13.09 12.23 2 7 7 35.46 12.49 2 7 8 118.72 13.51 2 7 12 10.96 11.66 2 7 13 16.94 12.16 2 7 14 90.03 13.39 2 7 15 68.13 13.14 2 7 16 9.91 12.76 2 7 17 91.97 13.81 2 8 0 7.96 10.46 2 8 1 0.07 10.50 2 8 2 113.72 11.77 2 8 3 106.90 12.11 2 8 4 21.22 11.65 2 8 5 123.37 13.70 2 8 6 0.01 12.53 2 8 7 131.50 14.02 2 8 8 15.84 13.24 2 8 9 7.20 14.07 2 8 14 0.01 12.61 2 8 15 24.95 13.54 2 8 16 6.72 13.36 2 8 17 13.93 13.27 2 9 0 0.01 11.07 2 9 1 0.06 11.26 2 9 2 0.07 11.16 2 9 3 26.12 11.79 2 9 4 69.62 13.17 2 9 5 8.11 13.01 2 9 6 15.37 13.50 2 9 7 10.46 13.79 2 9 8 0.33 14.19 2 9 9 2.46 14.48 2 9 10 33.55 15.05 2 9 15 2.45 13.19 2 9 16 4.25 14.25 2 10 0 18.67 11.74 2 10 1 0.78 11.81 2 10 2 19.10 11.79 2 10 3 0.49 12.76 2 10 4 3.00 13.31 2 10 5 15.92 13.49 2 10 6 36.32 14.28 2 10 7 45.49 14.77 2 10 8 31.40 15.16 2 10 9 5.65 14.76 2 10 10 0.83 15.32 2 10 11 10.78 16.43 2 11 0 1.07 12.63 2 11 1 10.39 13.11 2 11 2 0.42 12.94 2 11 3 0.77 13.82 2 11 4 18.88 14.37 2 11 5 22.21 14.43 2 11 6 0.00 14.98 2 11 7 194.74 17.00 2 11 8 19.60 15.71 2 11 9 2.94 16.41 2 11 10 0.94 15.90 2 11 11 10.33 16.86 2 12 0 0.34 13.40 2 12 1 32.52 13.31 2 12 2 0.51 13.77 2 12 3 1.05 14.51 2 12 4 0.03 15.59 2 12 5 0.00 14.97 2 12 6 0.01 15.59 2 12 7 0.04 15.90 2 12 8 9.72 16.47 2 12 9 0.01 16.54 2 12 10 35.95 16.55 2 12 11 37.36 17.00 2 13 0 17.60 14.62 2 13 1 26.87 14.15 2 13 2 0.34 15.01 2 13 3 0.00 15.38 2 13 4 0.09 16.29 2 13 5 5.49 16.46 2 13 6 0.04 16.34 2 13 7 0.01 17.04 2 13 8 0.01 17.25 2 13 9 8.57 17.39 2 14 0 7.27 15.42 2 14 1 1.49 15.59 2 14 2 1.41 15.69 2 14 3 21.58 16.31 2 14 4 0.05 17.17 2 14 5 0.05 16.66 3 -11 0 10.61 15.11 3 -11 1 0.05 15.77 3 -11 2 3.31 15.04 3 -11 3 35.79 14.74 3 -11 4 23.99 14.46 3 -11 5 31.22 14.32 3 -11 6 1.52 13.30 3 -10 0 20.95 14.83 3 -10 1 5.16 15.54 3 -10 2 21.48 13.93 3 -10 3 31.12 13.70 3 -10 4 98.09 13.61 3 -10 5 0.80 13.09 3 -10 6 0.50 13.31 3 -10 7 6.97 13.44 3 -10 8 50.44 13.43 3 -10 9 15.51 14.12 3 -9 0 15.16 14.95 3 -9 1 38.69 13.92 3 -9 2 30.38 13.16 3 -9 3 33.30 13.23 3 -9 4 0.71 12.33 3 -9 5 13.20 12.44 3 -9 6 1.72 12.14 3 -9 7 3.94 12.12 3 -9 8 11.58 13.24 3 -9 9 0.00 13.93 3 -9 10 6.28 13.94 3 -9 11 24.49 13.61 3 -9 12 4.28 14.58 3 -8 0 11.75 13.92 3 -8 1 18.63 12.58 3 -8 2 15.56 12.36 3 -8 3 24.63 11.99 3 -8 4 3.11 11.50 3 -8 5 0.00 11.82 3 -8 6 63.10 11.74 3 -8 7 22.53 12.17 3 -8 8 31.23 13.24 3 -8 9 1.60 13.41 3 -8 10 37.03 13.03 3 -8 11 45.62 13.50 3 -8 12 6.61 13.27 3 -8 13 3.10 12.81 3 -7 0 292.32 14.95 3 -7 1 33.92 12.17 3 -7 2 45.25 11.37 3 -7 3 46.10 11.02 3 -7 4 17.22 11.24 3 -7 5 45.65 10.90 3 -7 6 24.97 11.60 3 -7 7 5.50 12.05 3 -7 8 38.53 11.89 3 -7 9 16.30 12.32 3 -7 10 0.19 12.30 3 -7 11 91.52 12.56 3 -7 12 15.43 11.97 3 -7 13 12.83 12.01 3 -7 14 167.02 15.52 3 -7 15 23.76 12.66 3 -6 0 24.98 12.08 3 -6 1 0.86 10.82 3 -6 2 0.64 10.49 3 -6 3 0.13 10.74 3 -6 4 65.92 10.46 3 -6 5 49.08 11.00 3 -6 6 9.21 11.35 3 -6 7 20.80 11.45 3 -6 8 0.21 11.21 3 -6 9 0.11 10.66 3 -6 10 1.12 10.99 3 -6 11 47.29 11.71 3 -6 12 24.13 11.04 3 -6 13 38.63 11.42 3 -6 14 25.99 11.86 3 -6 15 3.75 12.05 3 -6 16 82.55 13.13 3 -5 0 155.27 13.05 3 -5 1 50.36 10.78 3 -5 2 59.98 10.23 3 -5 3 24.40 9.61 3 -5 4 57.48 10.53 3 -5 5 39.58 10.88 3 -5 6 34.51 10.70 3 -5 7 88.25 10.85 3 -5 8 0.05 10.08 3 -5 9 2.78 10.09 3 -5 10 72.36 10.75 3 -5 11 2.78 10.02 3 -5 12 0.29 10.98 3 -5 13 17.34 11.13 3 -5 14 81.41 11.69 3 -5 15 10.99 12.00 3 -5 16 6.54 11.68 3 -5 17 5.59 11.36 3 -4 0 0.05 10.45 3 -4 1 6.23 9.86 3 -4 2 363.32 12.38 3 -4 3 118.65 11.17 3 -4 4 596.61 13.39 3 -4 5 6.42 10.04 3 -4 6 533.73 12.90 3 -4 7 96.27 11.91 3 -4 8 0.29 9.23 3 -4 9 28.89 9.78 3 -4 10 0.05 9.92 3 -4 11 104.20 10.93 3 -4 12 8.23 10.30 3 -4 13 2.03 9.69 3 -4 14 11.17 10.95 3 -4 15 35.23 12.29 3 -4 16 0.20 12.15 3 -4 17 0.22 13.04 3 -3 0 1.40 9.98 3 -3 1 473.11 11.94 3 -3 2 0.43 9.04 3 -3 3 237.38 11.86 3 -3 4 713.74 12.32 3 -3 5 90.47 9.75 3 -3 6 0.93 9.18 3 -3 7 21.83 8.89 3 -3 8 52.71 9.49 3 -3 9 45.93 9.66 3 -3 10 54.88 8.94 3 -3 11 30.49 9.39 3 -3 12 5.21 10.62 3 -3 13 6.91 10.87 3 -3 14 53.09 11.52 3 -3 15 9.45 11.69 3 -3 16 5.50 11.99 3 -3 17 17.04 12.18 3 -3 18 7.95 12.58 3 -2 0 7.33 9.33 3 -2 1 91.20 10.65 3 -2 2 6.81 9.25 3 -2 3 163.47 10.97 3 -2 4 10.44 8.71 3 -2 5 240.76 11.16 3 -2 6 63.77 10.76 3 -2 7 671.73 12.21 3 -2 8 18.62 8.99 3 -2 9 25.83 9.64 3 -2 10 23.45 9.76 3 -2 11 30.25 10.02 3 -2 12 34.73 10.23 3 -2 13 10.67 10.31 3 -2 14 0.06 10.73 3 -2 15 18.66 11.76 3 -2 16 78.99 12.36 3 -2 17 3.91 12.41 3 -2 18 2.93 12.86 3 -1 0 54.33 8.74 3 -1 1 646.55 10.54 3 -1 2 26.94 8.72 3 -1 3 291.66 10.18 3 -1 4 34.28 8.10 3 -1 5 388.18 10.92 3 -1 6 385.75 10.55 3 -1 7 255.39 11.30 3 -1 8 310.86 11.38 3 -1 9 69.31 9.29 3 -1 10 175.37 11.91 3 -1 11 75.91 10.30 3 -1 12 100.09 10.80 3 -1 13 46.52 10.38 3 -1 14 10.65 10.75 3 -1 15 22.24 11.11 3 -1 16 28.11 11.98 3 -1 17 12.05 12.20 3 -1 18 0.17 12.50 3 -1 19 11.43 12.92 3 0 0 11.19 7.86 3 0 1 559.48 8.64 3 0 2 67.59 9.03 3 0 3 144.75 8.76 3 0 4 814.31 10.17 3 0 5 248.48 9.64 3 0 6 230.81 10.05 3 0 7 211.75 10.76 3 0 8 963.35 12.25 3 0 9 93.08 9.30 3 0 10 482.39 12.53 3 0 11 98.76 10.60 3 0 12 139.41 12.59 3 0 13 145.17 13.00 3 0 14 100.80 12.52 3 0 15 29.05 12.22 3 0 16 6.11 12.89 3 0 17 6.19 13.44 3 0 18 8.19 12.29 3 0 19 20.90 13.08 3 1 0 155.56 7.48 3 1 1 54.08 7.42 3 1 2 82.41 6.13 3 1 3 1270.39 9.16 3 1 5 18.40 7.55 3 1 6 978.46 11.47 3 1 7 1883.64 13.86 3 1 8 98.42 11.32 3 1 9 5.84 9.61 3 1 10 21.45 10.01 3 1 11 713.65 13.57 3 1 12 20.52 10.61 3 1 13 26.17 11.24 3 1 14 7.50 11.50 3 1 15 13.39 12.08 3 1 16 37.46 12.66 3 1 17 12.67 12.98 3 1 18 0.70 13.26 3 1 19 13.48 13.70 3 2 1 135.37 5.31 3 2 2 3.71 5.17 3 2 3 67.13 6.18 3 2 4 99.02 8.77 3 2 5 56.52 8.19 3 2 6 2.42 8.15 3 2 7 309.69 10.67 3 2 8 1736.58 13.24 3 2 9 681.04 12.59 3 2 10 1374.46 13.87 3 2 11 112.68 11.89 3 2 12 55.86 10.86 3 2 13 60.75 11.06 3 2 14 20.25 11.46 3 2 15 0.24 11.62 3 2 16 5.03 12.38 3 2 17 19.12 12.97 3 2 18 0.03 13.01 3 2 19 11.80 14.08 3 3 2 34.28 5.05 3 3 3 50.10 6.25 3 3 4 240.54 8.46 3 3 5 31.61 7.69 3 3 6 289.83 9.96 3 3 7 238.06 10.70 3 3 8 706.57 11.52 3 3 9 74.29 9.85 3 3 10 265.48 12.03 3 3 11 378.20 12.73 3 3 12 0.99 11.27 3 3 13 0.97 11.74 3 3 14 0.30 12.50 3 3 15 16.10 13.18 3 3 16 13.86 13.47 3 3 17 46.68 14.50 3 3 18 6.14 13.71 3 3 19 22.70 13.55 3 4 3 7.18 6.45 3 4 4 117.82 8.22 3 4 5 31.63 8.85 3 4 6 28.23 8.50 3 4 7 276.74 10.60 3 4 8 93.05 10.17 3 4 9 62.50 10.50 3 4 10 12.61 10.36 3 4 11 0.00 10.52 3 4 12 118.49 11.79 3 4 13 87.84 11.69 3 4 14 68.13 12.39 3 4 15 10.17 12.42 3 4 16 10.28 13.16 3 4 17 12.11 13.66 3 4 18 79.30 14.39 3 4 19 47.15 15.23 3 5 0 90.03 7.10 3 5 1 11.77 7.35 3 5 2 86.82 8.61 3 5 3 139.76 9.50 3 5 6 50.13 8.64 3 5 7 0.15 9.20 3 5 8 14.60 9.00 3 5 9 137.73 11.22 3 5 10 211.75 12.14 3 5 11 734.05 13.75 3 5 12 515.39 14.02 3 5 13 30.09 11.99 3 5 14 217.43 14.65 3 5 15 587.95 16.30 3 5 16 24.23 13.33 3 5 17 14.27 13.66 3 5 18 3.75 13.88 3 6 0 101.49 8.40 3 6 1 48.82 8.52 3 6 2 0.40 8.92 3 6 3 200.68 10.36 3 6 4 31.51 10.09 3 6 8 5.07 9.33 3 6 9 113.44 12.29 3 6 10 352.97 12.30 3 6 11 542.97 12.87 3 6 12 37.50 10.90 3 6 13 0.10 11.38 3 6 14 84.64 12.81 3 6 15 52.78 13.25 3 6 16 45.21 13.53 3 6 17 5.28 14.32 3 6 18 6.69 14.24 3 7 0 83.49 8.60 3 7 1 172.85 9.67 3 7 2 239.26 10.42 3 7 3 468.96 11.31 3 7 4 53.49 10.87 3 7 5 20.93 10.89 3 7 6 8.41 11.62 3 7 10 42.11 10.96 3 7 11 198.08 13.88 3 7 12 6.23 11.03 3 7 13 16.64 11.60 3 7 14 20.20 12.04 3 7 15 12.64 12.94 3 7 16 54.27 13.37 3 7 17 13.70 14.07 3 8 0 663.18 11.30 3 8 1 102.38 10.61 3 8 2 49.25 10.49 3 8 3 34.38 10.82 3 8 4 178.26 12.40 3 8 5 102.76 11.99 3 8 6 101.78 12.18 3 8 7 20.47 12.28 3 8 12 12.78 11.79 3 8 13 87.16 13.06 3 8 14 0.13 12.47 3 8 15 16.08 12.17 3 8 16 40.84 13.14 3 8 17 5.55 13.76 3 9 0 0.07 9.99 3 9 1 197.94 11.54 3 9 2 0.27 11.02 3 9 3 72.56 11.87 3 9 4 56.03 12.14 3 9 5 27.13 12.23 3 9 6 6.88 12.65 3 9 7 0.00 13.00 3 9 8 12.24 13.40 3 9 13 38.50 12.42 3 9 14 7.90 13.38 3 9 15 9.05 13.24 3 9 16 1.04 12.91 3 10 0 0.21 11.27 3 10 1 74.19 11.11 3 10 2 29.15 12.02 3 10 3 52.34 12.70 3 10 4 4.62 12.69 3 10 5 10.09 13.24 3 10 6 5.39 13.49 3 10 7 0.06 14.13 3 10 8 0.00 13.90 3 10 9 25.49 14.47 3 10 14 0.00 13.15 3 10 15 3.77 13.61 3 11 0 0.17 11.97 3 11 1 6.90 12.17 3 11 2 0.15 12.73 3 11 3 53.65 13.55 3 11 4 28.39 13.55 3 11 5 0.11 14.03 3 11 6 12.23 14.31 3 11 7 7.06 15.11 3 11 8 0.71 15.37 3 11 9 0.38 15.35 3 11 10 14.96 16.16 3 12 0 0.21 12.73 3 12 1 0.24 13.02 3 12 2 0.37 13.85 3 12 3 0.49 14.23 3 12 4 13.15 15.09 3 12 5 0.00 14.93 3 12 6 7.05 15.03 3 12 7 21.18 15.89 3 12 8 0.17 16.09 3 12 9 0.04 15.68 3 12 10 0.05 15.94 3 12 11 22.68 16.82 3 13 0 14.69 13.99 3 13 1 0.09 13.85 3 13 2 0.00 14.87 3 13 3 0.01 15.35 3 13 4 0.00 15.52 3 13 5 0.06 15.74 3 13 6 0.16 16.41 3 13 7 0.10 16.32 3 13 8 16.44 16.74 3 13 9 0.00 16.94 3 14 0 44.79 13.99 3 14 1 0.03 14.92 3 14 2 0.03 15.64 3 14 3 0.03 16.15 3 14 4 0.03 16.38 3 14 5 6.99 16.28 3 14 6 6.36 17.34 4 -10 0 15.57 15.23 4 -10 1 0.06 15.96 4 -10 2 28.00 15.56 4 -10 3 31.08 14.83 4 -10 4 47.67 14.03 4 -10 5 3.43 13.80 4 -10 6 37.73 14.05 4 -10 7 11.66 13.94 4 -9 0 20.97 14.94 4 -9 1 7.95 15.61 4 -9 2 0.29 13.65 4 -9 3 70.78 13.82 4 -9 4 22.03 13.19 4 -9 5 4.13 13.14 4 -9 6 0.27 13.22 4 -9 7 33.70 12.91 4 -9 8 53.38 12.65 4 -9 9 20.90 14.19 4 -9 10 0.00 13.94 4 -8 0 35.20 14.78 4 -8 1 22.48 14.32 4 -8 2 15.14 13.37 4 -8 3 17.03 12.84 4 -8 4 0.00 12.42 4 -8 5 11.00 12.45 4 -8 6 24.90 12.42 4 -8 7 8.22 11.98 4 -8 8 177.86 16.22 4 -8 9 21.41 13.63 4 -8 10 31.09 13.89 4 -8 11 34.49 13.53 4 -8 12 3.44 13.64 4 -7 0 39.52 14.27 4 -7 1 73.18 13.11 4 -7 2 10.65 12.37 4 -7 3 38.12 12.10 4 -7 4 28.98 11.67 4 -7 5 1.50 11.75 4 -7 6 3.20 11.35 4 -7 7 25.85 12.35 4 -7 8 25.77 13.12 4 -7 9 4.27 12.55 4 -7 10 0.22 13.14 4 -7 11 49.24 13.37 4 -7 12 3.79 13.01 4 -7 13 0.01 12.97 4 -6 0 46.68 12.65 4 -6 1 1.29 12.05 4 -6 2 1.90 11.28 4 -6 3 21.19 11.22 4 -6 4 136.00 11.53 4 -6 5 0.55 10.51 4 -6 6 25.29 11.83 4 -6 7 93.75 12.71 4 -6 8 2.97 11.76 4 -6 9 4.24 12.41 4 -6 10 46.64 12.51 4 -6 11 107.29 12.52 4 -6 12 14.22 11.92 4 -6 13 8.57 12.14 4 -6 14 65.81 12.33 4 -6 15 30.81 12.76 4 -5 0 0.36 11.63 4 -5 1 28.82 11.10 4 -5 2 40.60 10.72 4 -5 3 54.66 11.01 4 -5 4 6.12 10.41 4 -5 5 0.23 10.72 4 -5 6 51.78 11.53 4 -5 7 92.49 11.55 4 -5 8 80.44 11.58 4 -5 9 68.96 11.77 4 -5 10 31.21 11.20 4 -5 11 40.24 11.21 4 -5 12 16.56 11.34 4 -5 13 7.37 11.20 4 -5 14 2.10 11.65 4 -5 15 27.29 12.32 4 -5 16 7.90 12.69 4 -4 0 2.45 11.14 4 -4 1 122.69 11.07 4 -4 2 16.37 9.96 4 -4 3 22.39 10.14 4 -4 4 2.49 10.54 4 -4 5 138.13 13.01 4 -4 6 8.07 10.62 4 -4 7 11.81 10.64 4 -4 8 13.56 10.43 4 -4 9 129.53 12.80 4 -4 10 0.00 10.11 4 -4 11 106.94 11.57 4 -4 12 18.63 11.05 4 -4 13 10.52 11.02 4 -4 14 29.15 11.48 4 -4 15 13.99 11.87 4 -4 16 56.94 12.03 4 -4 17 47.87 11.59 4 -3 0 23.51 10.55 4 -3 1 279.33 11.94 4 -3 2 52.75 9.81 4 -3 3 130.36 10.99 4 -3 4 74.94 10.60 4 -3 5 2.25 9.49 4 -3 6 11.71 9.78 4 -3 7 22.09 9.51 4 -3 8 146.07 12.22 4 -3 9 0.00 9.54 4 -3 10 11.34 9.86 4 -3 11 79.41 10.25 4 -3 12 2.07 10.22 4 -3 13 0.43 10.13 4 -3 14 16.86 11.06 4 -3 15 32.18 10.80 4 -3 16 76.64 12.92 4 -3 17 16.03 12.72 4 -2 0 286.81 11.30 4 -2 1 404.81 11.51 4 -2 2 582.34 11.73 4 -2 3 332.87 11.43 4 -2 4 1.77 9.03 4 -2 5 187.51 11.83 4 -2 6 217.01 11.11 4 -2 7 4.32 8.65 4 -2 8 64.97 9.45 4 -2 9 17.48 9.32 4 -2 10 20.48 9.32 4 -2 11 182.17 12.32 4 -2 12 53.70 10.91 4 -2 13 0.00 10.66 4 -2 14 0.46 11.39 4 -2 15 0.48 11.49 4 -2 16 7.61 12.03 4 -2 17 24.41 12.57 4 -2 18 0.01 12.41 4 -1 0 106.12 10.77 4 -1 1 27.83 8.55 4 -1 2 112.53 9.44 4 -1 3 453.95 10.99 4 -1 4 98.79 9.08 4 -1 5 94.48 8.52 4 -1 6 160.35 10.84 4 -1 7 106.39 8.87 4 -1 8 28.40 8.05 4 -1 9 220.85 11.80 4 -1 10 28.67 9.82 4 -1 11 10.89 9.88 4 -1 12 17.48 10.40 4 -1 13 4.44 10.48 4 -1 14 23.32 11.01 4 -1 15 10.41 11.14 4 -1 16 49.13 12.13 4 -1 17 48.62 12.63 4 -1 18 11.98 12.76 4 0 0 145.65 9.70 4 0 1 961.51 10.07 4 0 2 90.45 9.34 4 0 3 442.21 10.22 4 0 4 208.17 9.64 4 0 5 78.17 7.75 4 0 6 1.44 7.74 4 0 7 1683.86 13.64 4 0 8 886.97 12.08 4 0 9 21.31 8.93 4 0 10 65.60 9.67 4 0 11 8.33 9.85 4 0 12 31.58 10.24 4 0 13 9.71 10.28 4 0 14 41.44 11.23 4 0 15 46.50 11.51 4 0 16 67.35 11.58 4 0 17 0.06 11.77 4 0 18 3.61 12.41 4 1 0 10.52 7.47 4 1 1 2417.61 10.81 4 1 2 679.73 9.16 4 1 3 151.02 8.21 4 1 4 27.31 6.87 4 1 5 29.64 7.30 4 1 6 106.70 9.49 4 1 7 75.63 9.39 4 1 8 301.28 10.81 4 1 9 137.08 10.65 4 1 10 12.96 9.21 4 1 11 35.46 10.13 4 1 12 153.07 12.59 4 1 13 160.53 13.00 4 1 14 0.15 11.13 4 1 15 41.43 11.30 4 1 16 14.70 11.94 4 1 17 13.34 12.03 4 1 18 54.29 12.72 4 1 19 0.11 12.95 4 2 0 875.37 7.44 4 2 1 293.38 6.62 4 2 2 398.51 7.42 4 2 3 49.05 6.04 4 2 4 121.22 7.88 4 2 5 79.65 7.18 4 2 6 333.93 9.32 4 2 7 271.19 10.41 4 2 8 134.68 10.77 4 2 9 15.94 9.56 4 2 10 89.32 10.60 4 2 11 42.22 10.42 4 2 12 0.01 10.36 4 2 13 5.20 10.85 4 2 14 0.05 11.30 4 2 15 0.03 11.82 4 2 16 8.63 12.43 4 2 17 4.91 12.87 4 2 18 0.01 13.05 4 2 19 0.16 13.56 4 3 2 249.53 5.35 4 3 3 1463.13 7.48 4 3 4 5.94 6.10 4 3 5 120.24 9.07 4 3 6 136.16 9.60 4 3 7 29.74 8.57 4 3 8 329.49 10.75 4 3 9 74.40 9.47 4 3 10 0.64 9.44 4 3 11 1.21 10.04 4 3 12 30.92 10.57 4 3 13 72.42 11.42 4 3 14 40.53 11.62 4 3 15 25.64 11.99 4 3 16 0.00 12.18 4 3 17 4.88 12.74 4 3 18 0.09 12.94 4 3 19 0.08 13.44 4 4 3 25.33 5.34 4 4 4 418.15 8.02 4 4 5 308.29 8.79 4 4 6 11.25 8.01 4 4 7 147.48 10.28 4 4 8 200.60 11.03 4 4 9 103.81 11.30 4 4 10 27.98 10.23 4 4 11 14.77 10.53 4 4 12 13.42 11.40 4 4 13 0.14 11.65 4 4 14 2.52 12.15 4 4 15 5.20 13.42 4 4 16 7.68 13.16 4 4 17 28.21 13.57 4 4 18 0.03 13.26 4 5 2 367.04 5.61 4 5 3 11.94 5.80 4 5 4 452.63 8.36 4 5 5 116.96 8.84 4 5 6 195.38 9.90 4 5 7 473.47 10.29 4 5 8 195.43 10.62 4 5 9 515.44 11.93 4 5 10 5.90 10.15 4 5 11 66.48 10.98 4 5 12 0.95 11.16 4 5 13 10.78 11.54 4 5 14 33.50 11.88 4 5 15 57.48 12.53 4 5 16 8.72 13.00 4 5 17 11.91 13.84 4 5 18 47.02 14.40 4 6 0 84.85 6.48 4 6 1 68.50 6.87 4 6 5 99.14 9.14 4 6 6 85.61 9.60 4 6 7 1.37 8.16 4 6 8 153.22 10.47 4 6 9 369.58 11.48 4 6 10 1.90 10.20 4 6 11 77.99 10.86 4 6 12 91.87 11.65 4 6 13 0.02 12.19 4 6 14 201.04 14.91 4 6 15 107.76 15.26 4 6 16 30.31 13.31 4 6 17 45.90 13.39 4 6 18 153.97 17.03 4 7 0 15.97 7.40 4 7 1 72.43 8.03 4 7 2 524.95 9.41 4 7 3 59.78 9.06 4 7 7 134.56 10.59 4 7 8 5.13 9.59 4 7 9 75.80 10.08 4 7 10 2.69 9.71 4 7 11 27.98 10.68 4 7 12 325.79 13.58 4 7 13 46.39 12.44 4 7 14 20.24 12.91 4 7 15 10.68 13.14 4 7 16 187.87 15.82 4 7 17 5.96 13.98 4 8 0 62.74 8.40 4 8 1 110.14 9.56 4 8 2 46.17 9.41 4 8 3 14.39 9.87 4 8 4 25.95 10.14 4 8 5 0.04 10.75 4 8 9 94.58 12.20 4 8 10 188.61 13.07 4 8 11 10.94 10.90 4 8 12 38.24 11.22 4 8 13 39.15 11.84 4 8 14 8.90 12.18 4 8 15 20.95 13.13 4 8 16 21.93 13.99 4 8 17 44.11 14.31 4 9 0 12.37 9.20 4 9 1 276.33 10.77 4 9 2 31.55 10.61 4 9 3 24.73 11.04 4 9 4 9.01 11.11 4 9 5 47.79 11.44 4 9 6 94.32 12.64 4 9 11 9.65 10.95 4 9 12 38.83 12.28 4 9 13 80.49 12.92 4 9 14 151.24 14.71 4 9 15 0.61 12.66 4 9 16 42.66 13.58 4 10 0 19.01 10.15 4 10 1 192.88 11.76 4 10 3 153.39 12.40 4 10 4 83.96 12.22 4 10 5 0.99 12.46 4 10 6 0.12 12.31 4 10 7 0.02 12.95 4 10 12 51.11 12.20 4 10 13 22.70 13.11 4 10 14 9.02 12.80 4 10 15 4.07 13.13 4 11 0 17.90 10.96 4 11 1 15.72 11.88 4 11 2 0.00 12.39 4 11 3 0.04 12.59 4 11 4 0.00 13.24 4 11 5 0.26 13.13 4 11 6 10.68 14.02 4 11 7 0.31 13.51 4 11 8 0.01 14.29 4 11 13 20.17 13.31 4 12 0 8.20 12.11 4 12 1 11.94 12.89 4 12 2 0.14 13.56 4 12 3 0.36 13.49 4 12 4 0.02 13.92 4 12 5 0.33 14.20 4 12 6 44.20 14.99 4 12 7 2.31 15.17 4 12 8 0.00 15.20 4 12 9 13.47 15.76 4 13 0 0.18 13.30 4 13 1 0.03 13.91 4 13 2 0.61 14.38 4 13 3 0.79 14.70 4 13 4 0.20 14.85 4 13 5 17.73 15.00 4 13 6 0.10 15.75 4 13 7 0.02 16.18 4 13 8 0.01 15.51 4 13 9 0.01 15.89 4 14 3 0.32 15.70 4 14 4 0.16 15.67 4 14 5 0.02 16.31 4 14 6 0.00 16.17 5 -9 0 0.19 15.58 5 -9 1 9.95 16.11 5 -9 2 0.37 15.10 5 -9 3 0.67 14.60 5 -9 4 12.21 14.48 5 -9 5 9.96 13.96 5 -9 6 0.00 13.59 5 -9 7 7.98 13.71 5 -8 0 0.00 14.50 5 -8 1 7.20 15.52 5 -8 2 15.12 14.00 5 -8 3 38.31 14.17 5 -8 5 8.40 13.19 5 -8 6 24.07 12.95 5 -8 7 36.05 13.19 5 -8 8 26.06 13.35 5 -8 9 0.04 13.90 5 -8 10 0.09 13.92 5 -7 0 30.51 14.39 5 -7 1 2.25 14.06 5 -7 2 8.30 13.18 5 -7 3 4.60 13.11 5 -7 4 14.42 12.47 5 -7 5 13.65 12.60 5 -7 6 16.56 12.25 5 -7 7 3.73 11.72 5 -7 8 1.01 13.23 5 -7 9 16.22 13.87 5 -7 10 2.78 14.20 5 -7 11 30.63 13.59 5 -7 12 35.83 14.70 5 -6 0 100.44 14.11 5 -6 1 73.27 13.21 5 -6 2 7.13 12.59 5 -6 3 0.03 11.81 5 -6 4 3.88 11.92 5 -6 5 0.07 12.23 5 -6 6 25.95 11.49 5 -6 7 0.03 12.65 5 -6 8 54.74 13.54 5 -6 9 106.31 14.04 5 -6 10 6.53 12.49 5 -6 11 31.37 13.40 5 -6 12 25.16 13.31 5 -6 13 25.25 13.03 5 -5 0 0.15 13.03 5 -5 1 9.95 12.24 5 -5 2 3.76 11.35 5 -5 3 16.35 11.07 5 -5 4 41.22 11.27 5 -5 5 2.56 10.91 5 -5 6 9.39 11.78 5 -5 7 5.36 11.91 5 -5 8 146.97 14.83 5 -5 9 67.25 12.66 5 -5 10 330.20 15.77 5 -5 11 43.71 12.54 5 -5 12 13.96 12.11 5 -5 13 31.19 12.03 5 -5 14 6.47 12.08 5 -4 0 196.70 13.62 5 -4 1 0.04 11.32 5 -4 2 134.69 12.99 5 -4 3 191.50 12.87 5 -4 4 28.44 10.07 5 -4 5 56.44 11.41 5 -4 6 47.58 11.46 5 -4 7 80.58 11.80 5 -4 8 21.88 11.36 5 -4 9 61.79 11.92 5 -4 10 35.37 11.42 5 -4 11 25.76 11.51 5 -4 12 185.38 14.61 5 -4 13 5.17 11.33 5 -4 14 37.77 12.33 5 -4 15 19.20 12.29 5 -3 0 0.80 11.26 5 -3 1 79.47 10.83 5 -3 2 0.46 9.85 5 -3 3 64.49 10.19 5 -3 4 166.69 11.25 5 -3 5 81.37 11.37 5 -3 6 90.44 12.36 5 -3 7 0.30 10.65 5 -3 8 125.13 11.22 5 -3 9 225.55 12.73 5 -3 10 137.84 13.12 5 -3 11 57.66 10.87 5 -3 12 2.36 10.91 5 -3 13 20.31 11.04 5 -3 14 41.68 11.68 5 -3 15 0.45 11.49 5 -3 16 8.32 11.97 5 -2 0 55.22 10.89 5 -2 1 136.84 11.68 5 -2 2 26.77 9.44 5 -2 3 34.75 9.15 5 -2 4 2.43 9.68 5 -2 5 112.00 11.77 5 -2 6 317.28 12.80 5 -2 7 135.10 10.72 5 -2 8 17.29 9.47 5 -2 9 29.39 9.62 5 -2 10 113.77 12.09 5 -2 11 44.19 10.23 5 -2 12 73.93 10.68 5 -2 13 5.55 10.53 5 -2 14 62.51 10.45 5 -2 15 0.64 11.32 5 -2 16 0.28 11.39 5 -2 17 29.93 12.82 5 -1 0 0.78 9.85 5 -1 1 639.09 11.65 5 -1 2 152.32 10.71 5 -1 3 388.49 10.50 5 -1 4 52.26 9.62 5 -1 5 11.15 8.89 5 -1 6 217.16 11.06 5 -1 7 69.25 9.26 5 -1 8 33.63 8.99 5 -1 9 5.24 9.31 5 -1 10 3.91 9.62 5 -1 11 1.40 9.12 5 -1 12 85.10 10.53 5 -1 13 6.67 11.26 5 -1 14 18.61 11.27 5 -1 15 34.99 11.85 5 -1 16 0.84 11.97 5 -1 17 0.27 12.31 5 0 0 21.14 9.23 5 0 1 199.09 9.85 5 0 2 7.20 8.21 5 0 3 110.86 8.79 5 0 4 1.14 8.46 5 0 5 68.48 9.01 5 0 6 72.78 8.37 5 0 7 95.35 8.77 5 0 8 76.67 8.88 5 0 9 23.85 8.98 5 0 10 15.59 9.80 5 0 11 6.39 9.74 5 0 12 242.12 13.43 5 0 13 64.04 10.92 5 0 14 30.14 11.11 5 0 15 76.94 11.81 5 0 16 41.77 11.73 5 0 17 12.49 11.95 5 0 18 7.14 12.64 5 1 0 291.01 9.42 5 1 1 386.41 9.14 5 1 2 309.96 8.71 5 1 3 1.44 7.89 5 1 4 89.59 7.61 5 1 5 70.38 8.86 5 1 6 176.88 9.81 5 1 7 20.05 7.35 5 1 8 386.07 11.17 5 1 9 633.17 11.74 5 1 10 83.07 9.81 5 1 11 7.45 9.42 5 1 12 2.27 10.33 5 1 13 53.47 11.02 5 1 14 9.69 11.22 5 1 15 8.52 11.46 5 1 16 32.49 12.10 5 1 17 0.13 12.10 5 1 18 0.83 12.50 5 2 0 0.18 6.92 5 2 1 612.97 8.16 5 2 2 209.70 7.64 5 2 3 147.76 8.28 5 2 4 17.50 6.61 5 2 5 18.42 6.75 5 2 6 0.84 7.78 5 2 7 89.80 8.28 5 2 8 115.42 9.88 5 2 9 0.67 8.76 5 2 10 112.83 11.24 5 2 11 250.82 11.50 5 2 12 234.63 11.96 5 2 13 43.08 10.29 5 2 14 7.97 11.28 5 2 15 0.55 11.35 5 2 16 7.81 12.03 5 2 17 35.62 12.62 5 2 18 11.05 12.78 5 3 1 39.20 5.48 5 3 2 1015.86 7.51 5 3 3 85.37 6.62 5 3 4 105.36 7.15 5 3 5 10.15 6.78 5 3 6 74.10 7.31 5 3 7 3.65 7.64 5 3 8 31.54 7.85 5 3 9 5.20 8.69 5 3 10 75.07 9.55 5 3 11 3.84 10.34 5 3 12 3.69 10.77 5 3 13 187.91 13.44 5 3 14 151.95 12.50 5 3 15 19.51 12.31 5 3 16 0.04 12.44 5 3 17 3.61 12.98 5 3 18 46.91 13.74 5 4 3 4.00 4.51 5 4 4 154.51 6.69 5 4 5 250.99 7.76 5 4 6 0.55 7.28 5 4 7 21.59 8.37 5 4 8 0.22 8.50 5 4 9 39.02 9.20 5 4 10 0.23 9.40 5 4 11 1.79 9.65 5 4 12 4.16 10.64 5 4 13 57.36 11.44 5 4 14 17.17 11.74 5 4 15 0.45 11.97 5 4 16 1.82 12.32 5 4 17 19.98 13.12 5 4 18 31.26 13.25 5 5 4 124.41 7.10 5 5 5 413.10 8.12 5 5 6 156.90 8.55 5 5 7 77.20 9.10 5 5 8 13.43 8.78 5 5 9 22.45 9.84 5 5 10 203.38 11.94 5 5 11 153.14 12.56 5 5 12 226.48 12.99 5 5 13 27.81 11.55 5 5 14 12.69 12.19 5 5 15 69.67 12.27 5 5 16 53.31 12.61 5 5 17 73.25 13.20 5 5 18 3.77 13.39 5 6 4 181.56 7.18 5 6 5 15.14 6.91 5 6 6 139.87 8.86 5 6 7 21.24 8.19 5 6 8 0.34 8.80 5 6 9 88.22 9.68 5 6 10 106.68 11.62 5 6 11 59.37 10.52 5 6 12 97.60 11.44 5 6 13 20.54 11.68 5 6 14 13.38 12.98 5 6 15 18.15 13.10 5 6 16 9.87 13.54 5 6 17 13.04 14.05 5 7 3 23.20 5.91 5 7 4 178.41 7.42 5 7 5 40.57 7.03 5 7 6 0.00 7.73 5 7 7 9.65 8.48 5 7 8 26.98 9.36 5 7 9 0.00 9.99 5 7 10 140.21 12.19 5 7 11 1.42 11.13 5 7 12 66.72 11.57 5 7 13 483.55 14.65 5 7 14 174.87 14.73 5 7 15 1.33 12.72 5 7 16 11.31 13.14 5 7 17 7.03 14.14 5 8 0 131.85 7.30 5 8 1 30.94 7.56 5 8 6 3.11 8.43 5 8 7 20.96 9.03 5 8 8 59.79 9.06 5 8 9 188.45 11.25 5 8 10 0.16 10.05 5 8 11 5.92 10.94 5 8 12 67.68 12.17 5 8 13 20.71 12.51 5 8 14 0.00 13.35 5 8 15 4.61 13.10 5 8 16 19.19 13.44 5 9 0 82.08 8.69 5 9 1 1.40 8.88 5 9 2 0.68 9.15 5 9 3 0.82 9.70 5 9 8 26.68 9.89 5 9 9 47.55 10.38 5 9 10 19.23 10.35 5 9 11 0.32 10.65 5 9 12 10.29 11.51 5 9 13 0.69 12.23 5 9 14 10.13 13.00 5 9 15 32.39 14.01 5 10 0 0.00 9.72 5 10 1 42.01 9.95 5 10 2 1.79 10.03 5 10 3 1.11 10.78 5 10 4 40.99 11.18 5 10 9 0.23 10.75 5 10 10 7.51 11.56 5 10 11 9.40 11.46 5 10 12 2.33 11.59 5 10 13 21.82 11.82 5 10 14 32.48 12.67 5 11 2 0.63 11.92 5 11 3 0.37 12.03 5 11 4 4.27 12.60 5 11 5 5.24 12.20 5 11 6 12.97 13.04 5 11 11 0.03 12.00 5 11 12 12.00 12.82 5 11 13 38.98 13.07 5 12 5 0.12 13.90 5 12 6 20.03 13.89 5 12 7 11.14 14.27 6 -8 0 9.05 15.69 6 -8 1 8.57 15.45 6 -8 2 0.05 15.51 6 -8 3 16.45 14.56 6 -8 4 0.05 13.81 6 -8 5 21.45 14.12 6 -8 6 0.19 13.68 6 -7 0 8.58 14.97 6 -7 1 4.63 15.67 6 -7 2 18.87 14.56 6 -7 3 33.09 13.99 6 -7 4 0.23 13.46 6 -7 5 25.60 13.56 6 -7 6 0.17 13.37 6 -7 7 8.61 13.23 6 -7 8 5.86 12.76 6 -7 9 0.04 12.47 6 -6 0 77.32 14.69 6 -6 1 106.96 15.22 6 -6 2 27.47 13.52 6 -6 3 6.58 13.06 6 -6 4 17.48 12.91 6 -6 5 0.04 12.45 6 -6 6 5.63 12.73 6 -6 7 32.79 12.23 6 -6 8 83.88 12.29 6 -6 9 6.81 13.63 6 -6 10 44.88 13.83 6 -6 11 3.06 14.27 6 -5 0 87.14 13.99 6 -5 1 69.99 13.87 6 -5 2 32.42 13.19 6 -5 3 0.33 12.23 6 -5 4 2.38 11.91 6 -5 5 18.27 12.33 6 -5 6 12.08 11.79 6 -5 7 4.92 12.90 6 -5 8 296.03 15.72 6 -5 9 0.10 13.28 6 -5 10 57.08 13.23 6 -5 11 3.85 12.99 6 -5 12 19.35 13.24 6 -5 13 0.11 13.48 6 -4 0 21.71 12.96 6 -4 1 0.67 12.52 6 -4 2 26.39 11.90 6 -4 3 0.00 11.17 6 -4 4 0.42 11.08 6 -4 5 19.14 10.99 6 -4 6 39.60 10.81 6 -4 7 1.76 11.88 6 -4 8 0.06 12.64 6 -4 9 27.01 12.00 6 -4 10 196.74 15.39 6 -4 11 5.20 12.76 6 -4 12 22.89 12.47 6 -4 13 39.33 12.53 6 -4 14 93.24 13.02 6 -3 0 109.29 12.49 6 -3 1 103.10 11.89 6 -3 2 54.36 11.11 6 -3 3 81.34 10.92 6 -3 4 0.11 10.57 6 -3 5 4.87 10.13 6 -3 6 14.00 11.37 6 -3 7 0.07 11.71 6 -3 8 19.81 11.64 6 -3 9 115.20 14.05 6 -3 10 17.11 11.30 6 -3 11 5.33 11.37 6 -3 12 10.58 11.48 6 -3 13 26.17 11.47 6 -3 14 0.00 11.48 6 -3 15 8.91 11.84 6 -2 0 11.34 11.35 6 -2 1 97.67 11.92 6 -2 2 109.55 12.12 6 -2 3 106.11 12.36 6 -2 4 114.46 10.16 6 -2 5 0.92 10.64 6 -2 6 164.72 11.93 6 -2 7 0.04 10.67 6 -2 8 13.18 10.84 6 -2 9 54.84 10.87 6 -2 10 216.87 14.01 6 -2 11 10.80 10.61 6 -2 12 10.63 10.70 6 -2 13 0.76 11.12 6 -2 14 0.05 11.56 6 -2 15 0.37 11.79 6 -2 16 1.13 11.96 6 -1 0 40.16 10.73 6 -1 1 27.01 9.99 6 -1 2 2.09 9.19 6 -1 3 14.12 9.29 6 -1 4 40.40 8.76 6 -1 5 147.18 12.05 6 -1 6 46.43 9.78 6 -1 7 4.84 9.69 6 -1 8 73.19 10.49 6 -1 9 239.38 12.14 6 -1 10 318.24 12.46 6 -1 11 105.88 12.61 6 -1 12 22.47 10.68 6 -1 13 0.01 10.83 6 -1 14 12.80 11.09 6 -1 15 13.55 11.00 6 -1 16 14.57 11.66 6 0 0 86.04 10.02 6 0 1 174.48 10.66 6 0 2 158.65 10.31 6 0 3 21.03 8.76 6 0 4 8.93 9.27 6 0 5 13.10 9.27 6 0 6 217.20 11.50 6 0 7 43.78 9.12 6 0 8 21.41 9.24 6 0 9 111.37 11.69 6 0 10 54.84 9.79 6 0 11 233.54 12.84 6 0 12 53.11 9.97 6 0 13 13.83 10.49 6 0 14 0.00 11.77 6 0 15 35.16 12.06 6 0 16 25.48 12.34 6 0 17 0.27 12.44 6 1 0 210.73 9.86 6 1 1 206.46 9.74 6 1 2 136.22 9.10 6 1 3 220.72 9.71 6 1 4 54.35 8.79 6 1 5 0.15 8.39 6 1 6 166.37 10.25 6 1 7 259.21 10.59 6 1 8 34.04 8.56 6 1 9 125.30 9.53 6 1 10 56.17 9.34 6 1 11 9.94 10.37 6 1 12 143.11 13.02 6 1 13 22.57 11.04 6 1 14 5.64 11.25 6 1 15 17.25 11.57 6 1 16 20.22 11.97 6 1 17 4.17 11.93 6 2 0 7.12 7.78 6 2 1 5.43 7.64 6 2 2 1.03 6.86 6 2 3 0.13 6.78 6 2 4 522.99 9.75 6 2 5 98.03 9.07 6 2 6 23.21 7.40 6 2 7 0.29 7.79 6 2 8 95.48 9.29 6 2 9 24.29 9.41 6 2 10 5.31 9.36 6 2 11 6.27 9.67 6 2 12 10.01 9.74 6 2 13 96.92 10.97 6 2 14 44.17 11.40 6 2 15 4.65 11.67 6 2 16 126.29 14.55 6 2 17 13.85 12.57 6 3 0 41.47 7.40 6 3 1 46.75 6.70 6 3 2 303.26 7.20 6 3 3 460.69 8.09 6 3 4 82.02 8.13 6 3 5 189.37 8.23 6 3 6 196.21 8.84 6 3 7 145.39 9.01 6 3 8 1.34 8.28 6 3 9 151.03 10.66 6 3 10 0.04 9.20 6 3 11 206.12 12.10 6 3 12 112.06 10.72 6 3 13 8.26 10.54 6 3 14 8.93 10.72 6 3 15 0.06 11.07 6 3 16 7.81 11.50 6 3 17 20.98 11.64 6 4 3 4.11 5.67 6 4 4 112.46 6.85 6 4 5 430.72 7.83 6 4 6 595.25 9.37 6 4 7 20.79 7.29 6 4 8 14.36 8.17 6 4 9 35.86 8.60 6 4 10 95.60 8.92 6 4 11 2.11 9.67 6 4 12 68.87 10.48 6 4 13 42.25 10.88 6 4 14 127.00 13.72 6 4 15 1.45 12.19 6 4 16 11.08 12.93 6 4 17 0.08 13.12 6 5 4 149.14 5.97 6 5 5 77.81 7.19 6 5 6 4.98 6.80 6 5 7 11.49 7.14 6 5 8 2.01 8.03 6 5 9 3.12 9.31 6 5 10 0.30 9.70 6 5 11 51.74 10.32 6 5 12 35.41 10.66 6 5 13 122.24 13.48 6 5 14 5.80 11.85 6 5 15 4.33 11.92 6 5 16 10.55 12.53 6 5 17 15.27 12.97 6 6 5 1.40 6.04 6 6 6 5.17 7.29 6 6 7 86.50 9.36 6 6 8 6.49 8.24 6 6 9 16.89 8.84 6 6 10 0.08 9.33 6 6 11 15.62 10.23 6 6 12 34.94 10.76 6 6 13 34.27 11.36 6 6 14 32.11 12.14 6 6 15 6.12 11.99 6 6 16 52.64 12.71 6 6 17 9.08 12.88 6 7 5 22.29 6.38 6 7 6 8.97 7.53 6 7 7 12.12 8.30 6 7 8 45.35 9.16 6 7 9 80.10 10.09 6 7 10 11.10 10.43 6 7 11 5.63 11.19 6 7 12 0.76 11.50 6 7 13 69.77 12.53 6 7 14 1.90 13.13 6 7 15 25.39 13.63 6 7 16 29.84 13.38 6 8 4 0.35 6.17 6 8 5 0.61 7.00 6 8 6 3.19 7.73 6 8 7 49.36 8.62 6 8 8 52.19 9.25 6 8 9 35.12 9.68 6 8 10 220.48 12.32 6 8 11 75.07 11.25 6 8 12 26.51 11.50 6 8 13 14.85 11.99 6 8 14 18.26 12.58 6 8 15 91.00 13.49 6 9 3 28.88 6.46 6 9 4 0.02 6.66 6 9 5 2.33 7.21 6 9 6 21.14 8.15 6 9 7 2.01 8.55 6 9 8 0.10 9.78 6 9 9 6.29 10.45 6 9 10 3.18 10.90 6 9 11 0.35 11.59 6 9 12 65.09 12.41 6 9 13 26.65 12.62 6 9 14 7.49 12.65 6 9 15 70.22 13.80 6 10 6 27.13 9.09 6 10 7 25.88 9.63 6 10 8 27.99 9.59 6 10 9 8.19 10.24 6 10 10 8.06 10.86 6 10 11 0.01 11.45 6 10 12 5.37 12.28 6 10 13 0.90 13.09 6 11 8 6.43 10.73 6 11 9 10.81 10.86 6 11 10 18.58 10.91 6 11 11 8.72 11.42 6 11 12 4.56 12.10 6 12 9 28.89 11.19 6 12 10 26.85 12.21 7 -7 1 0.04 15.32 7 -7 2 0.25 15.68 7 -6 0 55.23 15.14 7 -6 1 30.96 14.97 7 -6 2 56.04 14.89 7 -6 3 46.44 14.46 7 -6 4 6.56 13.50 7 -6 5 0.02 13.19 7 -6 6 4.89 13.26 7 -6 7 5.26 13.45 7 -5 0 5.87 14.54 7 -5 1 8.50 14.49 7 -5 2 0.92 14.05 7 -5 3 10.19 13.40 7 -5 4 10.40 13.05 7 -5 5 17.22 12.50 7 -5 6 16.09 12.95 7 -5 7 37.84 12.98 7 -5 8 0.22 12.26 7 -5 9 0.00 13.36 7 -5 10 21.33 14.61 7 -4 0 57.15 14.23 7 -4 1 56.29 14.18 7 -4 2 5.29 13.09 7 -4 3 6.51 12.63 7 -4 4 0.35 12.14 7 -4 5 14.48 12.29 7 -4 6 272.47 14.73 7 -4 7 0.59 11.89 7 -4 8 54.35 13.07 7 -4 9 0.01 13.34 7 -4 10 19.95 14.02 7 -4 11 8.31 13.03 7 -3 0 49.89 13.54 7 -3 1 0.04 12.72 7 -3 2 18.73 12.08 7 -3 3 45.00 12.07 7 -3 4 155.74 13.54 7 -3 5 256.96 14.73 7 -3 6 253.74 14.43 7 -3 7 33.68 12.54 7 -3 8 13.96 12.54 7 -3 9 133.15 15.14 7 -3 10 0.19 12.63 7 -3 11 20.57 12.78 7 -3 12 30.61 12.47 7 -3 13 7.52 12.64 7 -2 0 34.91 12.46 7 -2 1 0.69 12.10 7 -2 2 8.11 11.67 7 -2 3 15.80 10.74 7 -2 4 12.17 10.70 7 -2 5 0.12 10.75 7 -2 6 130.20 12.23 7 -2 7 78.51 12.36 7 -2 8 0.28 11.53 7 -2 9 74.44 12.21 7 -2 10 190.23 14.39 7 -2 11 38.57 12.00 7 -2 12 13.86 11.83 7 -2 13 1.23 11.96 7 -2 14 0.05 11.83 7 -1 0 11.50 11.43 7 -1 1 56.40 11.52 7 -1 2 23.98 10.66 7 -1 3 57.69 10.43 7 -1 4 28.49 10.19 7 -1 5 18.38 9.98 7 -1 6 115.66 13.24 7 -1 7 429.57 14.45 7 -1 8 126.84 13.61 7 -1 9 251.16 14.15 7 -1 10 91.07 11.45 7 -1 11 28.09 11.31 7 -1 12 6.24 10.92 7 -1 13 0.05 11.06 7 -1 14 11.78 11.63 7 -1 15 1.15 11.69 7 0 0 0.63 10.41 7 0 1 2.82 10.52 7 0 2 13.78 9.77 7 0 3 0.03 9.13 7 0 4 16.68 9.37 7 0 5 117.39 12.09 7 0 6 96.40 10.99 7 0 7 420.66 13.18 7 0 8 0.63 10.43 7 0 9 77.11 10.60 7 0 10 11.21 10.49 7 0 11 157.28 13.13 7 0 12 2.32 10.66 7 0 13 5.15 11.32 7 0 14 11.17 11.53 7 0 15 5.99 11.37 7 1 0 31.49 9.54 7 1 1 35.24 9.90 7 1 2 19.28 8.83 7 1 3 8.52 8.53 7 1 4 0.15 8.62 7 1 5 23.22 9.56 7 1 6 16.79 9.20 7 1 7 0.29 9.26 7 1 8 60.42 9.44 7 1 9 28.32 9.58 7 1 10 516.70 13.03 7 1 11 0.90 10.17 7 1 12 15.75 10.09 7 1 13 18.14 10.87 7 1 14 0.56 10.96 7 1 15 3.00 10.90 7 2 0 76.37 9.13 7 2 1 0.36 8.51 7 2 2 1.72 8.17 7 2 3 4.75 7.81 7 2 4 2.91 7.48 7 2 5 30.47 8.88 7 2 6 30.91 8.85 7 2 7 0.07 8.38 7 2 8 82.96 8.79 7 2 9 2.47 9.14 7 2 10 16.85 9.50 7 2 11 119.73 11.44 7 2 12 272.68 12.84 7 2 13 67.79 11.48 7 2 14 46.54 11.74 7 2 15 4.30 11.74 7 2 16 64.63 12.40 7 3 0 0.70 8.35 7 3 1 42.32 7.57 7 3 2 17.15 7.33 7 3 3 39.01 7.07 7 3 4 9.49 7.62 7 3 5 114.55 9.28 7 3 6 49.19 7.88 7 3 7 13.43 7.70 7 3 8 99.23 10.14 7 3 9 8.56 8.25 7 3 10 59.00 9.34 7 3 11 417.83 13.18 7 3 12 119.08 13.08 7 3 13 14.68 10.75 7 3 14 3.64 11.40 7 3 15 6.70 11.48 7 3 16 0.34 11.69 7 4 3 2.79 5.86 7 4 4 6.31 6.81 7 4 5 7.38 6.84 7 4 6 3.56 7.01 7 4 7 0.65 7.45 7 4 8 0.89 7.96 7 4 9 8.49 8.75 7 4 10 12.58 9.35 7 4 11 5.47 9.65 7 4 12 15.16 10.03 7 4 13 0.13 10.78 7 4 14 81.06 11.67 7 4 15 0.01 11.41 7 4 16 0.00 11.78 7 5 4 4.27 5.75 7 5 5 4.66 5.94 7 5 6 5.90 6.44 7 5 7 27.57 7.68 7 5 8 11.65 8.01 7 5 9 0.57 8.26 7 5 10 0.92 9.25 7 5 11 286.67 11.93 7 5 12 25.97 9.95 7 5 13 19.64 10.25 7 5 14 0.07 10.43 7 5 15 1.74 11.51 7 5 16 0.17 11.98 7 6 5 64.16 6.45 7 6 6 23.35 6.77 7 6 7 0.02 6.94 7 6 8 0.45 8.00 7 6 9 11.46 8.26 7 6 10 19.42 9.43 7 6 11 3.45 9.80 7 6 12 0.04 10.21 7 6 13 76.07 11.93 7 6 14 40.88 12.26 7 6 15 15.72 12.65 7 7 6 5.17 6.43 7 7 7 4.08 7.54 7 7 8 12.58 8.72 7 7 9 0.24 9.24 7 7 10 90.38 11.75 7 7 11 0.61 10.36 7 7 12 1.23 10.90 7 7 13 15.86 11.31 7 7 14 18.64 11.80 7 7 15 0.00 12.08 7 8 6 6.58 7.24 7 8 7 0.42 8.29 7 8 8 0.15 8.44 7 8 9 39.11 9.26 7 8 10 31.53 10.06 7 8 11 131.58 12.05 7 8 12 27.81 10.93 7 8 13 35.67 11.56 7 8 14 31.66 12.01 7 9 7 18.96 8.43 7 9 8 2.61 9.54 7 9 9 44.00 10.49 7 9 10 33.36 11.05 7 9 11 3.90 11.57 7 9 12 0.02 12.04 7 9 13 0.15 12.41 7 10 9 0.51 10.35 7 10 10 20.79 10.69 7 10 11 41.81 11.70 7 10 12 0.09 11.86 8 -5 0 34.37 15.21 8 -5 1 13.03 15.47 8 -5 2 1.57 15.57 8 -5 3 13.98 15.00 8 -5 4 4.77 14.28 8 -4 0 17.17 14.85 8 -4 1 0.90 14.28 8 -4 2 2.23 14.69 8 -4 3 9.19 14.14 8 -4 4 18.75 13.36 8 -4 5 66.97 13.53 8 -4 6 15.62 13.03 8 -4 7 0.78 13.06 8 -4 8 10.91 12.81 8 -3 0 10.80 14.03 8 -3 1 10.10 13.83 8 -3 2 9.55 14.05 8 -3 3 22.44 13.19 8 -3 4 33.17 12.65 8 -3 5 14.13 12.56 8 -3 6 56.62 12.85 8 -3 7 18.78 11.90 8 -3 8 69.77 11.69 8 -3 9 0.03 13.21 8 -3 10 5.22 13.99 8 -2 0 26.28 13.36 8 -2 1 10.33 13.04 8 -2 2 0.14 13.07 8 -2 3 13.15 12.46 8 -2 4 34.44 11.93 8 -2 5 259.33 14.35 8 -2 6 52.66 12.20 8 -2 7 21.29 11.49 8 -2 8 158.19 15.56 8 -2 9 30.56 13.12 8 -2 10 66.63 13.44 8 -2 11 54.81 13.70 8 -1 0 13.44 12.34 8 -1 1 0.10 12.25 8 -1 2 62.11 12.40 8 -1 3 1.55 11.37 8 -1 4 155.36 13.33 8 -1 5 86.33 11.50 8 -1 6 101.71 11.59 8 -1 7 105.60 12.64 8 -1 8 174.74 14.47 8 -1 9 7.68 12.21 8 -1 10 96.89 12.92 8 -1 11 121.13 13.32 8 -1 12 2.53 12.16 8 0 0 37.93 11.41 8 0 1 0.19 11.68 8 0 2 40.52 11.66 8 0 3 90.30 11.08 8 0 4 0.34 10.30 8 0 5 30.17 10.66 8 0 6 20.53 10.22 8 0 7 4.79 11.54 8 0 8 1.38 11.85 8 0 9 211.68 14.25 8 0 10 0.58 11.31 8 0 11 9.18 11.19 8 0 12 7.54 11.54 8 0 13 0.19 11.77 8 1 0 26.22 11.11 8 1 1 7.00 10.55 8 1 2 0.57 10.48 8 1 3 1.59 9.79 8 1 4 1.68 9.49 8 1 5 18.54 9.67 8 1 6 27.55 10.61 8 1 7 10.94 10.99 8 1 8 206.87 13.46 8 1 9 1094.49 15.36 8 1 10 15.88 10.71 8 1 11 2.16 10.91 8 1 12 39.44 10.92 8 1 13 0.00 10.92 8 1 14 18.56 11.61 8 2 0 0.68 10.38 8 2 1 19.57 9.73 8 2 2 0.00 9.66 8 2 3 9.87 8.90 8 2 4 6.31 8.76 8 2 5 4.71 8.96 8 2 6 31.14 10.14 8 2 7 45.26 10.00 8 2 8 23.70 10.05 8 2 9 106.72 10.15 8 2 10 0.26 9.98 8 2 11 0.03 10.33 8 2 12 48.85 11.05 8 2 13 7.57 11.22 8 2 14 17.77 11.07 8 3 1 0.04 9.10 8 3 2 0.16 8.43 8 3 3 3.68 8.49 8 3 4 0.11 8.08 8 3 5 6.58 7.86 8 3 6 2.81 9.20 8 3 7 4.03 9.01 8 3 8 0.12 8.94 8 3 9 254.41 11.58 8 3 10 11.92 9.66 8 3 11 120.87 12.41 8 3 12 23.53 10.43 8 3 13 8.00 10.20 8 3 14 15.65 10.83 8 4 2 23.47 7.32 8 4 3 9.47 7.34 8 4 4 14.67 7.21 8 4 5 47.06 8.04 8 4 6 6.31 8.24 8 4 7 3.45 8.31 8 4 8 7.31 8.32 8 4 9 15.64 8.80 8 4 10 12.09 9.20 8 4 11 43.34 9.13 8 4 12 155.67 12.49 8 4 13 13.04 11.34 8 4 14 5.67 11.48 8 5 4 0.60 6.25 8 5 5 6.29 7.17 8 5 6 7.12 7.55 8 5 7 15.21 7.68 8 5 8 44.80 8.17 8 5 9 0.13 7.95 8 5 10 6.83 8.97 8 5 11 10.39 9.89 8 5 12 69.55 10.60 8 5 13 13.05 10.69 8 5 14 13.98 10.86 8 6 7 9.83 6.95 8 6 8 7.48 7.08 8 6 9 5.14 8.88 8 6 10 28.04 9.35 8 6 11 9.57 9.47 8 6 12 21.77 10.44 8 6 13 40.23 11.01 8 6 14 0.00 11.08 8 7 9 0.02 8.25 8 7 10 18.64 9.34 8 7 11 0.03 9.57 8 7 12 1.95 9.93 8 7 13 12.29 10.29 8 8 12 5.49 10.47 8 8 13 0.01 11.77 9 -2 0 25.59 14.25 9 -2 1 7.68 14.22 9 -2 2 0.19 13.73 9 -2 3 34.04 14.13 9 -2 4 20.91 13.45 9 -2 5 22.49 12.63 9 -2 6 27.52 12.71 9 -2 7 17.60 12.77 9 -1 0 5.53 13.84 9 -1 1 16.26 13.32 9 -1 2 0.01 13.20 9 -1 3 0.08 13.25 9 -1 4 0.04 12.38 9 -1 5 0.00 12.19 9 -1 6 22.46 12.25 9 -1 7 0.39 12.19 9 -1 8 130.95 14.24 9 -1 9 7.07 13.07 9 0 0 0.07 13.19 9 0 1 2.40 12.70 9 0 2 0.22 12.39 9 0 3 7.33 12.43 9 0 4 25.98 12.10 9 0 5 30.65 11.54 9 0 6 17.86 11.69 9 0 7 11.92 11.45 9 0 8 22.47 12.56 9 0 9 103.25 13.51 9 0 10 110.72 13.61 9 1 0 2.47 12.96 9 1 1 38.36 11.52 9 1 2 35.25 11.87 9 1 3 58.22 12.05 9 1 4 0.38 10.79 9 1 5 51.27 10.86 9 1 6 22.05 11.00 9 1 7 18.98 10.67 9 1 8 52.97 11.98 9 1 9 25.17 12.37 9 1 10 167.98 14.80 9 1 11 41.35 12.53 9 2 1 0.52 11.29 9 2 2 0.29 10.48 9 2 3 0.01 10.91 9 2 4 0.01 10.01 9 2 5 22.20 9.73 9 2 6 8.42 10.14 9 2 7 27.50 11.28 9 2 8 21.39 11.55 9 2 9 20.16 11.45 9 2 10 12.16 11.39 9 2 11 82.39 11.99 9 3 4 1.94 9.37 9 3 5 0.05 9.15 9 3 6 4.74 9.26 9 3 7 13.70 10.18 9 3 8 7.72 10.60 9 3 9 11.22 10.71 9 3 10 6.20 10.69 9 3 11 122.23 13.36 9 3 12 33.77 10.92 9 4 7 25.93 10.17 9 4 8 14.68 10.02 9 4 9 7.77 9.84 9 4 10 50.95 10.12 9 4 11 125.37 12.40 9 4 12 28.11 10.62 9 5 10 31.80 9.55 9 5 11 71.72 10.11 9 5 12 12.32 10.16 10 1 5 0.00 12.12 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 12024 _database_code_depnum_ccdc_archive 'CCDC 920450' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_cmr4 _audit_creation_date 2013-11-27 _audit_creation_method ; Olex2 1.2-beta (compiled 2012.05.09 svn.r2324, GUI svn.r4230) ; _shelxl_version_number 2013-3 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C66 H54 N4' _chemical_formula_sum 'C66 H54 N4' _chemical_formula_weight 903.13 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.017(3) _cell_length_b 11.112(3) _cell_length_c 11.721(3) _cell_angle_alpha 69.889(3) _cell_angle_beta 87.557(3) _cell_angle_gamma 83.195(3) _cell_volume 1216.5(6) _cell_formula_units_Z 1 _cell_measurement_reflns_used 5580 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 27.33 _cell_measurement_theta_min 2.67 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.038 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8749 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1029 before and 0.0355 after correction. The Ratio of minimum to maximum transmission is 0.8749. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear dark green' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_meas . _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 478 _exptl_crystal_preparation ? _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_av_unetI/netI 0.0325 _diffrn_reflns_Laue_measured_fraction_full 0.942 _diffrn_reflns_Laue_measured_fraction_max 0.936 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 10462 _diffrn_reflns_point_group_measured_fraction_full 0.942 _diffrn_reflns_point_group_measured_fraction_max 0.936 _diffrn_reflns_theta_full 24.415 _diffrn_reflns_theta_max 25.500 _diffrn_reflns_theta_min 2.673 _diffrn_ambient_temperature 150.0 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 0.0350 _diffrn_detector_type 'Rigaku Saturn724+' _diffrn_measured_fraction_theta_full 0.942 _diffrn_measured_fraction_theta_max 0.936 _diffrn_measurement_device 'CrystalLogic Kappa (4 circle)' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_collimation '0.3 x 1.5 Double Pinhole' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type ? _diffrn_radiation_wavelength 0.6889 _diffrn_source Synchrotron _diffrn_source_type 'Undulator, I19, DLS, RAL' _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3641 _reflns_number_total 4666 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)' _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution ? _refine_diff_density_max 0.368 _refine_diff_density_min -0.218 _refine_diff_density_rms 0.034 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 319 _refine_ls_number_reflns 4666 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0727 _refine_ls_R_factor_gt 0.0576 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.3759P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1615 _refine_ls_wR_factor_ref 0.1725 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C7(H7), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16), C18(H18), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35) 2.b Idealised Me refined as rotating group: C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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 N1 N 0.34065(14) 0.51228(14) 0.42016(12) 0.0396(4) Uani 1 1 d . . . . . N3 N 0.52992(14) 0.35487(14) 0.45201(12) 0.0407(4) Uani 1 1 d . . . . . C2 C 0.45268(17) 0.44638(17) 0.50121(14) 0.0394(4) Uani 1 1 d . . . . . C4 C 0.47349(17) 0.36968(17) 0.35147(15) 0.0401(4) Uani 1 1 d . . . . . C5 C 0.35387(17) 0.47067(17) 0.32999(14) 0.0397(4) Uani 1 1 d . . . . . C6 C 0.40530(17) 0.37648(17) 0.62945(14) 0.0399(4) Uani 1 1 d . . . . . C7 C 0.28442(19) 0.42003(19) 0.67242(16) 0.0462(4) Uani 1 1 d . . . . . H7 H 0.2333 0.4964 0.6229 0.055 Uiso 1 1 calc R . . . . C8 C 0.2382(2) 0.3527(2) 0.78687(16) 0.0503(5) Uani 1 1 d . . . . . H8 H 0.1549 0.3828 0.8149 0.060 Uiso 1 1 calc R . . . . C9 C 0.31198(19) 0.24176(19) 0.86150(16) 0.0471(5) Uani 1 1 d . . . . . C10 C 0.4365(2) 0.20227(19) 0.82051(17) 0.0496(5) Uani 1 1 d . . . . . H10 H 0.4906 0.1293 0.8720 0.059 Uiso 1 1 calc R . . . . C11 C 0.48201(19) 0.26871(18) 0.70521(16) 0.0460(4) Uani 1 1 d . . . . . H11 H 0.5665 0.2402 0.6778 0.055 Uiso 1 1 calc R . . . . C12 C 0.2591(2) 0.1663(2) 0.97923(19) 0.0532(5) Uani 1 1 d . . . . . C13 C 0.2110(2) 0.1043(2) 1.06868(18) 0.0559(5) Uani 1 1 d . . . . . C14 C 0.1525(2) 0.0244(2) 1.17971(17) 0.0527(5) Uani 1 1 d . . . . . C15 C 0.0190(2) -0.0004(2) 1.18498(19) 0.0629(6) Uani 1 1 d . . . . . H15 H -0.0356 0.0367 1.1145 0.075 Uiso 1 1 calc R . . . . C16 C -0.0353(2) -0.0783(2) 1.2911(2) 0.0648(6) Uani 1 1 d . . . . . H16 H -0.1265 -0.0941 1.2917 0.078 Uiso 1 1 calc R . . . . C17 C 0.0395(2) -0.1342(2) 1.39682(18) 0.0537(5) Uani 1 1 d . . . . . C18 C 0.1737(2) -0.1100(2) 1.39012(19) 0.0627(6) Uani 1 1 d . . . . . H18 H 0.2289 -0.1485 1.4601 0.075 Uiso 1 1 calc R . . . . C19 C 0.2285(2) -0.0314(2) 1.28412(19) 0.0614(6) Uani 1 1 d . . . . . H19 H 0.3198 -0.0157 1.2832 0.074 Uiso 1 1 calc R . . . . C20 C -0.0210(2) -0.2238(2) 1.51219(19) 0.0597(6) Uani 1 1 d . . . . . C21 C -0.1712(3) -0.1794(3) 1.5241(3) 0.0888(9) Uani 1 1 d . . . . . H21A H -0.2205 -0.1810 1.4543 0.133 Uiso 1 1 calc GR . . . . H21B H -0.1810 -0.0914 1.5264 0.133 Uiso 1 1 calc GR . . . . H21C H -0.2074 -0.2374 1.5991 0.133 Uiso 1 1 calc GR . . . . C22 C 0.0548(3) -0.2339(3) 1.6264(2) 0.0843(8) Uani 1 1 d . . . . . H22A H 0.1492 -0.2662 1.6199 0.126 Uiso 1 1 calc GR . . . . H22B H 0.0141 -0.2934 1.6980 0.126 Uiso 1 1 calc GR . . . . H22C H 0.0497 -0.1486 1.6345 0.126 Uiso 1 1 calc GR . . . . C23 C -0.0124(2) -0.3560(2) 1.5006(2) 0.0671(6) Uani 1 1 d . . . . . H23A H -0.0662 -0.3515 1.4311 0.101 Uiso 1 1 calc GR . . . . H23B H -0.0470 -0.4168 1.5750 0.101 Uiso 1 1 calc GR . . . . H23C H 0.0815 -0.3853 1.4883 0.101 Uiso 1 1 calc GR . . . . C24 C 0.52390(17) 0.29117(18) 0.27624(16) 0.0421(4) Uani 1 1 d . . . . . C25 C 0.5463(2) 0.1581(2) 0.33009(18) 0.0513(5) Uani 1 1 d . . . . . H25 H 0.5291 0.1189 0.4144 0.062 Uiso 1 1 calc R . . . . C26 C 0.5931(2) 0.0824(2) 0.2620(2) 0.0604(6) Uani 1 1 d . . . . . H26 H 0.6075 -0.0086 0.2993 0.072 Uiso 1 1 calc R . . . . C27 C 0.6192(2) 0.1385(2) 0.1401(2) 0.0618(6) Uani 1 1 d . . . . . H27 H 0.6517 0.0860 0.0935 0.074 Uiso 1 1 calc R . . . . C28 C 0.5984(2) 0.2701(2) 0.08553(19) 0.0597(6) Uani 1 1 d . . . . . H28 H 0.6163 0.3085 0.0013 0.072 Uiso 1 1 calc R . . . . C29 C 0.5513(2) 0.3468(2) 0.15326(17) 0.0528(5) Uani 1 1 d . . . . . H29 H 0.5376 0.4379 0.1155 0.063 Uiso 1 1 calc R . . . . C30 C 0.26194(17) 0.52354(18) 0.22489(15) 0.0427(4) Uani 1 1 d . . . . . C31 C 0.2411(2) 0.4556(2) 0.14863(17) 0.0518(5) Uani 1 1 d . . . . . H31 H 0.2836 0.3703 0.1648 0.062 Uiso 1 1 calc R . . . . C32 C 0.1575(2) 0.5136(3) 0.0485(2) 0.0638(6) Uani 1 1 d . . . . . H32 H 0.1441 0.4681 -0.0047 0.077 Uiso 1 1 calc R . . . . C33 C 0.0936(2) 0.6367(3) 0.02515(19) 0.0640(6) Uani 1 1 d . . . . . H33 H 0.0383 0.6761 -0.0446 0.077 Uiso 1 1 calc R . . . . C34 C 0.1103(2) 0.7018(2) 0.10311(17) 0.0569(5) Uani 1 1 d . . . . . H34 H 0.0636 0.7851 0.0891 0.068 Uiso 1 1 calc R . . . . C35 C 0.19446(19) 0.6467(2) 0.20157(16) 0.0477(5) Uani 1 1 d . . . . . H35 H 0.2068 0.6931 0.2543 0.057 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0383(7) 0.0492(8) 0.0294(7) -0.0106(6) 0.0047(5) -0.0075(6) N3 0.0414(8) 0.0473(8) 0.0314(7) -0.0107(6) 0.0064(6) -0.0071(6) C2 0.0391(8) 0.0481(10) 0.0293(8) -0.0116(7) 0.0046(6) -0.0047(7) C4 0.0404(9) 0.0464(10) 0.0309(8) -0.0091(7) 0.0073(6) -0.0104(7) C5 0.0399(9) 0.0470(9) 0.0301(8) -0.0093(7) 0.0076(6) -0.0106(7) C6 0.0414(9) 0.0489(10) 0.0293(8) -0.0118(7) 0.0043(7) -0.0106(7) C7 0.0455(9) 0.0556(11) 0.0338(9) -0.0114(8) 0.0052(7) -0.0054(8) C8 0.0458(10) 0.0655(12) 0.0368(9) -0.0143(9) 0.0112(7) -0.0095(9) C9 0.0513(10) 0.0555(11) 0.0330(9) -0.0114(8) 0.0087(7) -0.0151(8) C10 0.0543(11) 0.0504(11) 0.0365(9) -0.0055(8) 0.0046(8) -0.0069(8) C11 0.0460(10) 0.0515(11) 0.0369(9) -0.0107(8) 0.0070(7) -0.0070(8) C12 0.0500(11) 0.0588(12) 0.0509(11) -0.0181(10) 0.0117(9) -0.0122(9) C13 0.0572(12) 0.0604(12) 0.0438(11) -0.0115(9) 0.0061(9) -0.0035(9) C14 0.0531(11) 0.0566(11) 0.0407(10) -0.0082(9) 0.0108(8) -0.0061(9) C15 0.0566(12) 0.0784(15) 0.0421(10) -0.0055(10) 0.0034(9) -0.0098(10) C16 0.0536(12) 0.0809(16) 0.0502(12) -0.0081(11) 0.0082(9) -0.0166(11) C17 0.0553(11) 0.0555(12) 0.0431(10) -0.0082(9) 0.0092(8) -0.0075(9) C18 0.0550(12) 0.0733(14) 0.0448(11) -0.0024(10) 0.0030(9) -0.0048(10) C19 0.0486(11) 0.0739(14) 0.0502(11) -0.0072(10) 0.0080(9) -0.0076(10) C20 0.0625(13) 0.0632(13) 0.0460(11) -0.0098(9) 0.0127(9) -0.0100(10) C21 0.0830(18) 0.0799(17) 0.0780(17) -0.0002(14) 0.0400(14) -0.0054(14) C22 0.121(2) 0.0884(18) 0.0427(12) -0.0137(12) 0.0157(13) -0.0398(17) C23 0.0640(13) 0.0680(14) 0.0579(13) -0.0050(11) 0.0062(10) -0.0151(11) C24 0.0396(9) 0.0503(10) 0.0367(9) -0.0152(8) 0.0041(7) -0.0066(7) C25 0.0551(11) 0.0532(11) 0.0445(10) -0.0152(9) 0.0033(8) -0.0078(9) C26 0.0636(13) 0.0537(12) 0.0654(13) -0.0234(11) 0.0005(10) -0.0033(10) C27 0.0594(12) 0.0725(15) 0.0642(13) -0.0387(12) 0.0102(10) -0.0059(10) C28 0.0644(13) 0.0747(15) 0.0435(11) -0.0255(10) 0.0140(9) -0.0100(11) C29 0.0606(12) 0.0565(12) 0.0396(10) -0.0150(9) 0.0119(8) -0.0086(9) C30 0.0401(9) 0.0555(11) 0.0297(8) -0.0107(8) 0.0053(7) -0.0078(8) C31 0.0497(10) 0.0652(12) 0.0413(10) -0.0190(9) 0.0003(8) -0.0077(9) C32 0.0600(12) 0.0889(17) 0.0490(12) -0.0314(11) -0.0065(9) -0.0065(12) C33 0.0575(12) 0.0867(17) 0.0424(11) -0.0169(11) -0.0096(9) 0.0008(11) C34 0.0542(11) 0.0677(13) 0.0406(10) -0.0112(9) 0.0004(8) 0.0024(9) C35 0.0464(10) 0.0595(12) 0.0336(9) -0.0120(8) 0.0057(7) -0.0058(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C2 1.455(2) . ? N1 C5 1.288(2) . ? N3 C2 1.464(2) . ? N3 C4 1.279(2) . ? C2 C2 1.601(4) 2_666 ? C2 C6 1.520(2) . ? C4 C5 1.507(2) . ? C4 C24 1.477(3) . ? C5 C30 1.477(2) . ? C6 C7 1.389(3) . ? C6 C11 1.386(3) . ? C7 H7 0.9500 . ? C7 C8 1.383(2) . ? C8 H8 0.9500 . ? C8 C9 1.389(3) . ? C9 C10 1.394(3) . ? C9 C12 1.461(3) . ? C10 H10 0.9500 . ? C10 C11 1.386(2) . ? C11 H11 0.9500 . ? C12 C13 1.159(3) . ? C13 C14 1.446(3) . ? C14 C15 1.392(3) . ? C14 C19 1.381(3) . ? C15 H15 0.9500 . ? C15 C16 1.380(3) . ? C16 H16 0.9500 . ? C16 C17 1.386(3) . ? C17 C18 1.396(3) . ? C17 C20 1.528(3) . ? C18 H18 0.9500 . ? C18 C19 1.385(3) . ? C19 H19 0.9500 . ? C20 C21 1.542(3) . ? C20 C22 1.532(4) . ? C20 C23 1.513(4) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.388(3) . ? C24 C29 1.389(2) . ? C25 H25 0.9500 . ? C25 C26 1.379(3) . ? C26 H26 0.9500 . ? C26 C27 1.376(3) . ? C27 H27 0.9500 . ? C27 C28 1.374(3) . ? C28 H28 0.9500 . ? C28 C29 1.385(3) . ? C29 H29 0.9500 . ? C30 C31 1.390(3) . ? C30 C35 1.394(3) . ? C31 H31 0.9500 . ? C31 C32 1.390(3) . ? C32 H32 0.9500 . ? C32 C33 1.380(3) . ? C33 H33 0.9500 . ? C33 C34 1.372(3) . ? C34 H34 0.9500 . ? C34 C35 1.376(3) . ? C35 H35 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 N1 C2 106.12(14) . . ? C4 N3 C2 105.87(14) . . ? N1 C2 N3 108.60(14) . . ? N1 C2 C2 106.83(17) . 2_666 ? N1 C2 C6 111.83(13) . . ? N3 C2 C2 107.83(16) . 2_666 ? N3 C2 C6 110.19(14) . . ? C6 C2 C2 111.39(17) . 2_666 ? N3 C4 C5 109.94(15) . . ? N3 C4 C24 121.17(16) . . ? C24 C4 C5 128.86(15) . . ? N1 C5 C4 109.36(15) . . ? N1 C5 C30 121.19(16) . . ? C30 C5 C4 129.43(16) . . ? C7 C6 C2 120.36(16) . . ? C11 C6 C2 120.57(15) . . ? C11 C6 C7 119.06(15) . . ? C6 C7 H7 119.8 . . ? C8 C7 C6 120.30(18) . . ? C8 C7 H7 119.8 . . ? C7 C8 H8 119.5 . . ? C7 C8 C9 120.92(18) . . ? C9 C8 H8 119.5 . . ? C8 C9 C10 118.54(16) . . ? C8 C9 C12 120.81(17) . . ? C10 C9 C12 120.63(18) . . ? C9 C10 H10 119.8 . . ? C11 C10 C9 120.47(18) . . ? C11 C10 H10 119.8 . . ? C6 C11 H11 119.7 . . ? C10 C11 C6 120.56(17) . . ? C10 C11 H11 119.7 . . ? C13 C12 C9 175.6(2) . . ? C12 C13 C14 178.7(2) . . ? C15 C14 C13 121.51(19) . . ? C19 C14 C13 120.73(19) . . ? C19 C14 C15 117.76(18) . . ? C14 C15 H15 119.5 . . ? C16 C15 C14 121.0(2) . . ? C16 C15 H15 119.5 . . ? C15 C16 H16 119.1 . . ? C15 C16 C17 121.9(2) . . ? C17 C16 H16 119.1 . . ? C16 C17 C18 116.66(18) . . ? C16 C17 C20 121.08(19) . . ? C18 C17 C20 122.16(19) . . ? C17 C18 H18 119.2 . . ? C19 C18 C17 121.7(2) . . ? C19 C18 H18 119.2 . . ? C14 C19 C18 121.0(2) . . ? C14 C19 H19 119.5 . . ? C18 C19 H19 119.5 . . ? C17 C20 C21 110.93(18) . . ? C17 C20 C22 112.05(19) . . ? C22 C20 C21 110.0(2) . . ? C23 C20 C17 107.50(18) . . ? C23 C20 C21 107.2(2) . . ? C23 C20 C22 109.0(2) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C4 119.18(16) . . ? C25 C24 C29 118.98(18) . . ? C29 C24 C4 121.84(17) . . ? C24 C25 H25 119.8 . . ? C26 C25 C24 120.40(19) . . ? C26 C25 H25 119.8 . . ? C25 C26 H26 119.9 . . ? C27 C26 C25 120.2(2) . . ? C27 C26 H26 119.9 . . ? C26 C27 H27 119.9 . . ? C28 C27 C26 120.2(2) . . ? C28 C27 H27 119.9 . . ? C27 C28 H28 120.0 . . ? C27 C28 C29 120.0(2) . . ? C29 C28 H28 120.0 . . ? C24 C29 H29 119.9 . . ? C28 C29 C24 120.2(2) . . ? C28 C29 H29 119.9 . . ? C31 C30 C5 122.51(18) . . ? C31 C30 C35 119.13(17) . . ? C35 C30 C5 118.36(17) . . ? C30 C31 H31 120.4 . . ? C30 C31 C32 119.3(2) . . ? C32 C31 H31 120.4 . . ? C31 C32 H32 119.6 . . ? C33 C32 C31 120.9(2) . . ? C33 C32 H32 119.6 . . ? C32 C33 H33 120.1 . . ? C34 C33 C32 119.8(2) . . ? C34 C33 H33 120.1 . . ? C33 C34 H34 119.9 . . ? C33 C34 C35 120.2(2) . . ? C35 C34 H34 119.9 . . ? C30 C35 H35 119.6 . . ? C34 C35 C30 120.7(2) . . ? C34 C35 H35 119.6 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C2 C6 C7 -27.3(2) . . . . ? N1 C2 C6 C11 152.86(17) . . . . ? N1 C5 C30 C31 -157.10(17) . . . . ? N1 C5 C30 C35 23.3(2) . . . . ? N3 C2 C6 C7 -148.17(17) . . . . ? N3 C2 C6 C11 32.0(2) . . . . ? N3 C4 C5 N1 -1.08(19) . . . . ? N3 C4 C5 C30 177.29(16) . . . . ? N3 C4 C24 C25 50.2(2) . . . . ? N3 C4 C24 C29 -129.0(2) . . . . ? C2 N1 C5 C4 2.60(17) . . . . ? C2 N1 C5 C30 -175.93(15) . . . . ? C2 N3 C4 C5 -1.00(17) . . . . ? C2 N3 C4 C24 -179.24(14) . . . . ? C2 C2 C6 C7 92.2(2) 2_666 . . . ? C2 C2 C6 C11 -87.7(2) 2_666 . . . ? C2 C6 C7 C8 176.80(17) . . . . ? C2 C6 C11 C10 -177.66(17) . . . . ? C4 N3 C2 N1 2.58(17) . . . . ? C4 N3 C2 C2 -112.84(17) . . . 2_666 ? C4 N3 C2 C6 125.39(15) . . . . ? C4 C5 C30 C31 24.7(3) . . . . ? C4 C5 C30 C35 -154.93(17) . . . . ? C4 C24 C25 C26 179.92(18) . . . . ? C4 C24 C29 C28 -179.96(18) . . . . ? C5 N1 C2 N3 -3.25(17) . . . . ? C5 N1 C2 C2 112.80(17) . . . 2_666 ? C5 N1 C2 C6 -125.07(15) . . . . ? C5 C4 C24 C25 -127.71(19) . . . . ? C5 C4 C24 C29 53.1(3) . . . . ? C5 C30 C31 C32 -177.27(17) . . . . ? C5 C30 C35 C34 178.36(16) . . . . ? C6 C7 C8 C9 0.8(3) . . . . ? C7 C6 C11 C10 2.5(3) . . . . ? C7 C8 C9 C10 2.5(3) . . . . ? C7 C8 C9 C12 -176.12(19) . . . . ? C8 C9 C10 C11 -3.4(3) . . . . ? C9 C10 C11 C6 0.9(3) . . . . ? C11 C6 C7 C8 -3.3(3) . . . . ? C12 C9 C10 C11 175.27(19) . . . . ? C13 C14 C15 C16 179.1(2) . . . . ? C13 C14 C19 C18 -178.8(2) . . . . ? C14 C15 C16 C17 0.5(4) . . . . ? C15 C14 C19 C18 0.3(4) . . . . ? C15 C16 C17 C18 -1.3(4) . . . . ? C15 C16 C17 C20 -177.9(2) . . . . ? C16 C17 C18 C19 1.7(4) . . . . ? C16 C17 C20 C21 -35.3(3) . . . . ? C16 C17 C20 C22 -158.7(2) . . . . ? C16 C17 C20 C23 81.6(3) . . . . ? C17 C18 C19 C14 -1.2(4) . . . . ? C18 C17 C20 C21 148.3(3) . . . . ? C18 C17 C20 C22 25.0(3) . . . . ? C18 C17 C20 C23 -94.8(3) . . . . ? C19 C14 C15 C16 0.0(4) . . . . ? C20 C17 C18 C19 178.2(2) . . . . ? C24 C4 C5 N1 176.99(16) . . . . ? C24 C4 C5 C30 -4.6(3) . . . . ? C24 C25 C26 C27 0.5(3) . . . . ? C25 C24 C29 C28 0.9(3) . . . . ? C25 C26 C27 C28 -0.1(3) . . . . ? C26 C27 C28 C29 0.1(4) . . . . ? C27 C28 C29 C24 -0.5(3) . . . . ? C29 C24 C25 C26 -0.9(3) . . . . ? C30 C31 C32 C33 -1.0(3) . . . . ? C31 C30 C35 C34 -1.3(3) . . . . ? C31 C32 C33 C34 -1.4(3) . . . . ? C32 C33 C34 C35 2.5(3) . . . . ? C33 C34 C35 C30 -1.2(3) . . . . ? C35 C30 C31 C32 2.4(3) . . . . ? _shelx_res_file ; TITL cmr4 in P-1 New: P-1 CELL 0.6889 10.017 11.112 11.721 69.889 87.557 83.195 ZERR 1 0.003 0.003 0.003 0.003 0.003 0.003 LATT 1 SFAC C H N DISP C 0.003 0.002 5.83 DISP N 0.006 0.003 11.95 UNIT 66 54 4 L.S. 5 PLAN 5 TEMP -123.15 BOND $H MORE -1 fmap 2 acta CONF SHEL 9999 0.8 REM /media/datastore/bob_xtal_data/cmr4/cmr4.hkl WGHT 0.086000 0.375900 FVAR 0.81180 N1 3 0.340651 0.512276 0.420155 11.00000 0.03828 0.04916 = 0.02941 -0.01056 0.00474 -0.00747 N3 3 0.529924 0.354872 0.452010 11.00000 0.04136 0.04727 = 0.03138 -0.01073 0.00644 -0.00707 C2 1 0.452679 0.446382 0.501207 11.00000 0.03910 0.04812 = 0.02927 -0.01159 0.00456 -0.00474 C4 1 0.473487 0.369683 0.351472 11.00000 0.04039 0.04645 = 0.03091 -0.00912 0.00733 -0.01039 C5 1 0.353869 0.470666 0.329985 11.00000 0.03991 0.04698 = 0.03009 -0.00927 0.00757 -0.01064 C6 1 0.405299 0.376482 0.629449 11.00000 0.04143 0.04890 = 0.02933 -0.01184 0.00428 -0.01064 C7 1 0.284423 0.420028 0.672418 11.00000 0.04548 0.05559 = 0.03384 -0.01136 0.00524 -0.00538 AFIX 43 H7 2 0.233287 0.496380 0.622940 11.00000 -1.20000 AFIX 0 C8 1 0.238215 0.352737 0.786874 11.00000 0.04577 0.06553 = 0.03681 -0.01429 0.01115 -0.00948 AFIX 43 H8 2 0.154856 0.382832 0.814851 11.00000 -1.20000 AFIX 0 C9 1 0.311984 0.241762 0.861495 11.00000 0.05134 0.05545 = 0.03304 -0.01135 0.00867 -0.01510 C10 1 0.436529 0.202272 0.820513 11.00000 0.05432 0.05036 = 0.03652 -0.00548 0.00463 -0.00692 AFIX 43 H10 2 0.490601 0.129291 0.872007 11.00000 -1.20000 AFIX 0 C11 1 0.482005 0.268711 0.705212 11.00000 0.04595 0.05146 = 0.03695 -0.01067 0.00703 -0.00696 AFIX 43 H11 2 0.566466 0.240167 0.677848 11.00000 -1.20000 AFIX 0 C12 1 0.259086 0.166327 0.979227 11.00000 0.05000 0.05877 = 0.05089 -0.01808 0.01167 -0.01218 C13 1 0.211048 0.104331 1.068676 11.00000 0.05724 0.06044 = 0.04385 -0.01148 0.00606 -0.00346 C14 1 0.152498 0.024442 1.179715 11.00000 0.05307 0.05660 = 0.04068 -0.00815 0.01082 -0.00609 C15 1 0.018978 -0.000427 1.184978 11.00000 0.05657 0.07836 = 0.04214 -0.00547 0.00342 -0.00980 AFIX 43 H15 2 -0.035594 0.036749 1.114480 11.00000 -1.20000 AFIX 0 C16 1 -0.035307 -0.078297 1.291101 11.00000 0.05360 0.08088 = 0.05017 -0.00813 0.00824 -0.01656 AFIX 43 H16 2 -0.126542 -0.094069 1.291723 11.00000 -1.20000 AFIX 0 C17 1 0.039514 -0.134154 1.396817 11.00000 0.05530 0.05546 = 0.04313 -0.00821 0.00919 -0.00746 C18 1 0.173736 -0.109995 1.390123 11.00000 0.05504 0.07334 = 0.04480 -0.00236 0.00296 -0.00478 AFIX 43 H18 2 0.228911 -0.148455 1.460103 11.00000 -1.20000 AFIX 0 C19 1 0.228540 -0.031421 1.284118 11.00000 0.04859 0.07390 = 0.05021 -0.00725 0.00798 -0.00764 AFIX 43 H19 2 0.319825 -0.015687 1.283170 11.00000 -1.20000 AFIX 0 C20 1 -0.021002 -0.223803 1.512189 11.00000 0.06249 0.06316 = 0.04596 -0.00977 0.01275 -0.01001 C21 1 -0.171157 -0.179363 1.524077 11.00000 0.08301 0.07987 = 0.07796 -0.00025 0.03999 -0.00536 AFIX 137 H21A 2 -0.220452 -0.180980 1.454263 11.00000 -1.50000 H21B 2 -0.181006 -0.091425 1.526382 11.00000 -1.50000 H21C 2 -0.207417 -0.237450 1.599140 11.00000 -1.50000 AFIX 0 C22 1 0.054843 -0.233906 1.626431 11.00000 0.12077 0.08840 = 0.04267 -0.01374 0.01573 -0.03982 AFIX 137 H22A 2 0.149208 -0.266189 1.619901 11.00000 -1.50000 H22B 2 0.014128 -0.293418 1.697985 11.00000 -1.50000 H22C 2 0.049722 -0.148575 1.634502 11.00000 -1.50000 AFIX 0 C23 1 -0.012428 -0.355970 1.500645 11.00000 0.06395 0.06795 = 0.05786 -0.00500 0.00624 -0.01505 AFIX 137 H23A 2 -0.066248 -0.351466 1.431111 11.00000 -1.50000 H23B 2 -0.046981 -0.416752 1.574999 11.00000 -1.50000 H23C 2 0.081499 -0.385314 1.488346 11.00000 -1.50000 AFIX 0 C24 1 0.523900 0.291169 0.276244 11.00000 0.03955 0.05031 = 0.03671 -0.01520 0.00411 -0.00662 C25 1 0.546257 0.158066 0.330090 11.00000 0.05507 0.05316 = 0.04451 -0.01516 0.00330 -0.00776 AFIX 43 H25 2 0.529140 0.118886 0.414382 11.00000 -1.20000 AFIX 0 C26 1 0.593140 0.082417 0.261986 11.00000 0.06362 0.05370 = 0.06539 -0.02340 0.00050 -0.00327 AFIX 43 H26 2 0.607495 -0.008647 0.299327 11.00000 -1.20000 AFIX 0 C27 1 0.619186 0.138473 0.140089 11.00000 0.05944 0.07253 = 0.06425 -0.03874 0.01023 -0.00590 AFIX 43 H27 2 0.651653 0.086027 0.093494 11.00000 -1.20000 AFIX 0 C28 1 0.598375 0.270115 0.085533 11.00000 0.06439 0.07468 = 0.04354 -0.02550 0.01396 -0.00998 AFIX 43 H28 2 0.616317 0.308523 0.001300 11.00000 -1.20000 AFIX 0 C29 1 0.551257 0.346846 0.153264 11.00000 0.06059 0.05655 = 0.03958 -0.01502 0.01189 -0.00862 AFIX 43 H29 2 0.537603 0.437883 0.115469 11.00000 -1.20000 AFIX 0 C30 1 0.261936 0.523535 0.224894 11.00000 0.04009 0.05545 = 0.02970 -0.01068 0.00535 -0.00780 C31 1 0.241098 0.455560 0.148627 11.00000 0.04974 0.06522 = 0.04131 -0.01896 0.00027 -0.00769 AFIX 43 H31 2 0.283553 0.370288 0.164789 11.00000 -1.20000 AFIX 0 C32 1 0.157496 0.513649 0.048468 11.00000 0.05997 0.08886 = 0.04896 -0.03138 -0.00651 -0.00651 AFIX 43 H32 2 0.144146 0.468051 -0.004659 11.00000 -1.20000 AFIX 0 C33 1 0.093620 0.636659 0.025150 11.00000 0.05746 0.08669 = 0.04240 -0.01687 -0.00959 0.00081 AFIX 43 H33 2 0.038304 0.676129 -0.044618 11.00000 -1.20000 AFIX 0 C34 1 0.110282 0.701791 0.103110 11.00000 0.05424 0.06769 = 0.04056 -0.01123 0.00044 0.00241 AFIX 43 H34 2 0.063574 0.785124 0.089054 11.00000 -1.20000 AFIX 0 C35 1 0.194463 0.646695 0.201572 11.00000 0.04643 0.05949 = 0.03364 -0.01201 0.00570 -0.00583 AFIX 43 H35 2 0.206755 0.693079 0.254255 11.00000 -1.20000 AFIX 0 HKLF 4 REM cmr4 in P-1 New: P-1 REM R1 = 0.0576 for 3641 Fo > 4sig(Fo) and 0.0727 for all 4666 data REM 319 parameters refined using 0 restraints END WGHT 0.0860 0.3746 REM Highest difference peak 0.368, deepest hole -0.218, 1-sigma level 0.034 Q1 1 0.2904 0.1417 1.0462 11.00000 0.05 0.37 Q2 1 -0.1240 -0.1240 1.5729 11.00000 0.05 0.28 Q3 1 -0.0033 -0.1736 1.4548 11.00000 0.05 0.23 Q4 1 0.0439 0.5599 0.0557 11.00000 0.05 0.20 Q5 1 0.0692 -0.0785 1.4221 11.00000 0.05 0.18 ; _shelx_res_checksum 76880 _shelx_hkl_file ; -5 0 0 220.73 6.02 -5 0 0 224.74 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