#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:10:20 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242474 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132500.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4132500 loop_ _publ_author_name 'Lou, Alexander J.-T.' 'Righetto, Stefania' 'Barger, Christopher' 'Zuccaccia, Cristiano' 'Cariati, Elena' 'Macchioni, Alceo' 'Marks, Tobin J.' _publ_section_title ; Unprecedented Large Hyperpolarizability of Twisted Chromophores in Polar Media. ; _journal_issue 28 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 8746 _journal_page_last 8755 _journal_paper_doi 10.1021/jacs.8b04320 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety 'C27 H32 N4' _chemical_formula_sum 'C27 H32 N4' _chemical_formula_weight 412.56 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2018-02-05 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _cell_angle_alpha 90 _cell_angle_beta 100.518(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.1171(6) _cell_length_b 17.2703(14) _cell_length_c 15.3013(11) _cell_measurement_reflns_used 4780 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 67.31 _cell_measurement_theta_min 3.90 _cell_volume 2368.8(3) _computing_cell_refinement 'SAINT V8.34A (Bruker, 2013)' _computing_data_collection 'APEX2 V2014.11-0 (Bruker, 2014)' _computing_data_reduction 'Bruker SAINT' _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 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 99.97 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.966 _diffrn_measured_fraction_theta_max 0.962 _diffrn_measurement_device_type 'Bruker Kappa APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'Quazar optics' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_unetI/netI 0.0349 _diffrn_reflns_Laue_measured_fraction_full 0.966 _diffrn_reflns_Laue_measured_fraction_max 0.962 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 9524 _diffrn_reflns_point_group_measured_fraction_full 0.966 _diffrn_reflns_point_group_measured_fraction_max 0.962 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 67.920 _diffrn_reflns_theta_min 3.897 _diffrn_source microsource _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.530 _exptl_absorpt_correction_T_max .8139 _exptl_absorpt_correction_T_min .7680 _exptl_absorpt_correction_type numerical _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 1.157 _exptl_crystal_description Block _exptl_crystal_F_000 888 _exptl_crystal_recrystallization_method 'Slow evaporation of n-hexane solution' _exptl_crystal_size_max 0.275 _exptl_crystal_size_mid 0.272 _exptl_crystal_size_min 0.206 _refine_diff_density_max 0.764 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.089 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.109 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 318 _refine_ls_number_reflns 4141 _refine_ls_number_restraints 130 _refine_ls_restrained_S_all 2.163 _refine_ls_R_factor_all 0.1449 _refine_ls_R_factor_gt 0.1337 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4460 _refine_ls_wR_factor_ref 0.4662 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3311 _reflns_number_total 4141 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL cu_cb2_195_0m_a.res in P2(1)/n REM Old TITL cu_CB2_195_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.322, Rweak 0.017, Alpha 0.050, Orientation as input REM Formula found by SHELXT: C25 N5 CELL 1.54178 9.1171 17.2703 15.3013 90 100.518 90 ZERR 4 0.0006 0.0014 0.0011 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N UNIT 108 128 16 DFIX 1.54 0.01 C24A C23A C23 C24 C24A C24 C25 C24 C26 C25 C27 C26 C18 C17 = C18 C19 C20 C19 C20 C21 C22 C21 C27 C26 C26 C25 C25 C24 C23 C24 C24A C24 = C24A C23A C18 C17 C18 C19 C20 C19 C20 C21 C22 C21 SADI N1 C17 C18 C17 C18 C19 C20 C19 C20 C21 SADI N2 C23 C24A C23A C23 C24 C25 C24 C26 C25 C27 C26 DANG 2.5 0.02 C23A C24 DANG 2.5 0.02 C19 C21 DANG 2.5 0.02 C18 C20 DANG 2.5 0.02 C24A C25 DANG 2.5 C25 C24A SIMU C17 C18 C19 > C22 SIMU C23 > C27 L.S. 10 PLAN 20 SIZE 0.206 0.272 0.275 TEMP -173.18 CONN 4 0.7 C24A list 4 fmap 2 acta REM REM REM WGHT 0.200000 FVAR 0.48917 C1 1 0.346071 0.368271 0.542182 11.00000 0.02482 0.17344 = 0.05567 -0.01954 -0.00577 0.02627 C2 1 0.244419 0.427668 0.520141 11.00000 0.05499 0.18720 = 0.08101 -0.04508 -0.02614 0.05876 AFIX 43 H2 2 0.266427 0.479763 0.537743 11.00000 -1.20000 AFIX 0 C3 1 0.106329 0.405452 0.469873 11.00000 0.04769 0.25108 = 0.07428 -0.06120 -0.02443 0.07054 AFIX 43 H3 2 0.030957 0.443649 0.454870 11.00000 -1.20000 AFIX 0 C4 1 0.076490 0.332677 0.442216 11.00000 0.02854 0.24472 = 0.05610 -0.02586 -0.00803 0.01850 AFIX 43 H4 2 -0.016840 0.322331 0.405067 11.00000 -1.20000 AFIX 0 C5 1 0.175771 0.270939 0.465211 11.00000 0.02955 0.19461 = 0.06207 0.01668 -0.00528 -0.00816 AFIX 43 H5 2 0.152530 0.218831 0.448183 11.00000 -1.20000 AFIX 0 C6 1 0.313195 0.293881 0.516004 11.00000 0.02564 0.15448 = 0.05153 0.00754 0.00066 0.00236 C7 1 0.540714 0.295513 0.596380 11.00000 0.02065 0.12008 = 0.05195 0.01222 0.00129 0.00054 C8 1 0.689002 0.269719 0.643541 11.00000 0.02145 0.10401 = 0.05803 0.01056 0.00190 0.00116 C9 1 0.699877 0.223313 0.719015 11.00000 0.02427 0.10272 = 0.05131 0.00700 0.00829 -0.00446 AFIX 43 H9 2 0.612102 0.206220 0.738423 11.00000 -1.20000 AFIX 0 C10 1 0.818251 0.293446 0.615254 11.00000 0.02585 0.10520 = 0.06184 0.02239 0.00729 0.00452 AFIX 43 H10 2 0.811608 0.324790 0.563660 11.00000 -1.20000 AFIX 0 C11 1 0.839277 0.202121 0.765771 11.00000 0.02514 0.09518 = 0.04422 0.00829 0.00578 0.00017 AFIX 43 H11 2 0.845982 0.171256 0.817741 11.00000 -1.20000 AFIX 0 C12 1 0.956983 0.271555 0.662042 11.00000 0.02396 0.10016 = 0.05669 0.01603 0.00663 0.00400 AFIX 43 H12 2 1.044485 0.288342 0.642098 11.00000 -1.20000 AFIX 0 C13 1 0.970230 0.225550 0.737496 11.00000 0.02313 0.08776 = 0.04413 0.00167 0.00608 0.00106 C14 1 1.115834 0.202808 0.786820 11.00000 0.02427 0.08387 = 0.04296 0.00489 0.00489 0.00350 C15 1 1.131101 0.154865 0.861235 11.00000 0.02789 0.08794 = 0.04656 -0.00546 -0.00217 -0.00775 C16 1 1.245747 0.229357 0.760265 11.00000 0.02181 0.09939 = 0.06128 0.01632 0.00516 0.00787 PART 1 C17 1 0.553800 0.428798 0.652568 10.60000 0.04241 0.12650 = 0.06910 0.02403 0.00499 0.00664 AFIX 23 H17A 2 0.547078 0.477320 0.617614 10.60000 -1.20000 H17B 2 0.661163 0.417516 0.672496 10.60000 -1.20000 AFIX 0 PART 0 PART 2 C17A 1 0.582698 0.442331 0.619356 10.40000 0.04801 0.11136 = 0.05652 -0.03446 -0.02807 0.04112 AFIX 23 H17C 2 0.679724 0.439583 0.599158 10.40000 -1.20000 H17D 2 0.527382 0.487949 0.591318 10.40000 -1.20000 AFIX 0 PART 0 PART 1 C18 1 0.486710 0.444520 0.735317 10.60000 0.05792 0.12293 = 0.10358 0.00325 0.00471 -0.02120 AFIX 23 H18A 2 0.384059 0.464931 0.717900 10.60000 -1.20000 H18B 2 0.482209 0.395914 0.769024 10.60000 -1.20000 AFIX 0 PART 0 PART 2 C18A 1 0.607297 0.449430 0.719251 10.40000 0.18530 0.24015 = 0.08440 -0.10387 -0.09143 0.11341 AFIX 23 H18C 2 0.559441 0.401435 0.735625 10.40000 -1.20000 H18D 2 0.715671 0.439133 0.735544 10.40000 -1.20000 AFIX 0 PART 0 C19 1 0.583450 0.502906 0.792189 11.00000 0.10052 0.17523 = 0.09096 0.02274 -0.01807 -0.02052 PART 2 AFIX 23 H19A 2 0.589540 0.552472 0.760546 11.00000 -1.20000 H19B 2 0.683191 0.497774 0.830213 11.00000 -1.20000 AFIX 0 PART 0 C20 1 0.499314 0.532226 0.862849 11.00000 0.20883 0.35361 = 0.10746 0.00665 0.04135 -0.11351 AFIX 23 H20A 2 0.412131 0.563183 0.834480 11.00000 -1.20000 H20B 2 0.462454 0.487742 0.893466 11.00000 -1.20000 AFIX 0 C21 1 0.601074 0.581568 0.929692 11.00000 0.12150 0.34562 = 0.12107 0.09883 0.01315 -0.02141 AFIX 23 H21A 2 0.655974 0.618484 0.898038 11.00000 -1.20000 H21B 2 0.674986 0.548121 0.967500 11.00000 -1.20000 AFIX 0 PART 1 C22 1 0.510577 0.626398 0.988237 10.60000 0.21752 0.23501 = 0.11736 -0.01279 0.06164 -0.09206 AFIX 137 H22A 2 0.496568 0.679889 0.966974 10.60000 -1.50000 H22B 2 0.564291 0.626282 1.049863 10.60000 -1.50000 H22C 2 0.413049 0.601668 0.985281 11.00000 -1.50000 AFIX 0 C23 1 0.464612 0.164016 0.529384 10.60000 0.02840 0.08082 = 0.07001 0.02790 -0.00899 -0.01237 AFIX 23 H23A 2 0.372877 0.133839 0.531152 10.60000 -1.20000 H23B 2 0.545071 0.142756 0.575400 10.60000 -1.20000 AFIX 0 PART 0 PART 2 C23A 1 0.395220 0.180163 0.570407 10.40000 0.10426 0.12619 = 0.13538 0.04091 -0.06024 -0.03240 AFIX 23 H23C 2 0.303288 0.182558 0.596162 10.40000 -1.20000 H23D 2 0.474087 0.152759 0.612073 10.40000 -1.20000 AFIX 0 PART 0 C24 1 0.508114 0.153845 0.437904 11.00000 0.08682 0.10840 = 0.09268 0.02044 -0.01013 -0.00595 PART 1 AFIX 23 H24A 2 0.433328 0.181282 0.393607 10.60000 -1.20000 H24B 2 0.605168 0.179927 0.439145 10.60000 -1.20000 AFIX 23 PART 0 PART 2 H24C 2 0.492169 0.191727 0.388517 10.40000 -1.20000 H24D 2 0.595566 0.169304 0.482870 10.40000 -1.20000 AFIX 0 C24A 1 0.366555 0.142109 0.478916 10.40000 0.15425 0.11730 = 0.14370 0.02779 -0.02942 -0.00481 AFIX 23 H24E 2 0.279194 0.166230 0.440680 10.40000 -1.20000 H24F 2 0.346154 0.086188 0.484417 10.40000 -1.20000 AFIX 0 PART 0 C25 1 0.521158 0.071231 0.405358 11.00000 0.08454 0.10254 = 0.17782 0.04102 -0.00530 -0.01279 AFIX 23 H25A 2 0.593520 0.042987 0.450280 11.00000 -1.20000 H25B 2 0.423138 0.045510 0.401474 11.00000 -1.20000 AFIX 0 C26 1 0.569854 0.063737 0.315803 11.00000 0.16045 0.13500 = 0.12527 0.01027 0.00869 -0.01489 AFIX 23 H26A 2 0.671866 0.085314 0.322247 11.00000 -1.20000 H26B 2 0.503822 0.097266 0.273158 11.00000 -1.20000 AFIX 0 PART 1 C27 1 0.571435 -0.017697 0.272774 11.00000 0.12639 0.07962 = 0.33617 0.02878 0.00570 0.01970 AFIX 137 H27A 2 0.598509 -0.012723 0.213921 11.00000 -1.50000 H27B 2 0.472191 -0.041117 0.266781 11.00000 -1.50000 H27C 2 0.644601 -0.050605 0.310484 11.00000 -1.50000 AFIX 0 PART 0 N1 3 0.490878 0.366804 0.592530 11.00000 0.02631 0.12480 = 0.06757 -0.01180 -0.01032 0.02101 N2 3 0.437832 0.247632 0.551268 11.00000 0.02748 0.13097 = 0.06307 0.02244 -0.00648 -0.01162 N3 3 1.351498 0.251975 0.737446 11.00000 0.02866 0.15641 = 0.09061 0.04687 0.01052 0.00904 N4 3 1.142112 0.114859 0.922051 11.00000 0.04715 0.12605 = 0.05722 0.02413 -0.01310 -0.02487 HKLF 4 REM cu_cb2_195_0m_a.res in P2(1)/n REM R1 = 0.1337 for 3311 Fo > 4sig(Fo) and 0.1449 for all 4141 data REM 318 parameters refined using 130 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.764, deepest hole -0.575, 1-sigma level 0.089 Q1 1 0.5080 0.4520 0.8581 11.00000 0.05 0.76 Q2 1 0.5866 0.5104 0.8956 11.00000 0.05 0.73 Q3 1 0.5006 0.4722 0.7429 11.00000 0.05 0.60 Q4 1 0.5602 0.4298 0.7734 11.00000 0.05 0.53 Q5 1 0.5396 0.0036 0.3366 11.00000 0.05 0.42 Q6 1 0.5388 0.0843 0.3409 11.00000 0.05 0.36 Q7 1 0.4250 0.1241 0.4646 11.00000 0.05 0.33 Q8 1 0.4679 0.5772 0.9196 11.00000 0.05 0.31 Q9 1 0.4328 0.0684 0.4373 11.00000 0.05 0.28 Q10 1 0.3233 0.3605 0.5610 11.00000 0.05 0.27 Q11 1 0.2865 0.4656 0.5040 11.00000 0.05 0.27 Q12 1 0.6323 0.4421 0.6241 11.00000 0.05 0.27 Q13 1 0.4520 0.0410 0.3479 11.00000 0.05 0.27 Q14 1 0.5868 0.2930 0.6062 11.00000 0.05 0.27 Q15 1 0.3523 0.2741 0.5443 11.00000 0.05 0.26 Q16 1 1.1351 0.1237 0.9399 11.00000 0.05 0.26 Q17 1 0.0888 0.3084 0.4569 11.00000 0.05 0.26 Q18 1 0.4787 0.2621 0.5632 11.00000 0.05 0.26 Q19 1 0.2332 0.4120 0.5400 11.00000 0.05 0.26 Q20 1 0.5811 0.4583 0.6058 11.00000 0.05 0.25 REM The information below was added by Olex2. REM REM R1 = 0.1337 for 3311 Fo > 4sig(Fo) and 0.1449 for all 9756 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.76, deepest hole -0.57 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1449 REM R1_gt = 0.1337 REM wR_ref = 0.4662 REM GOOF = 2.109 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 9756 REM Reflections_gt = 3311 REM Parameters = n/a REM Hole = -0.57 REM Peak = 0.76 REM Flack = n/a ; _cod_data_source_file ja8b04320_si_001.cif _cod_data_source_block cu_cb2_195_0m _cod_database_code 4132500 _shelxl_version_number 2014-3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.899 _shelx_estimated_absorpt_t_min 0.868 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C24A-C23A = C23-C24 = C24A-C24 = C25-C24 = C26-C25 = C27-C26 = C18-C17 = C18- C19 = C20-C19 = C20-C21 = C22-C21 = C27-C26 = C26-C25 = C25-C24 = C23-C24 = C24A-C24 = C24A-C23A = C18-C17 = C18-C19 = C20-C19 = C20-C21 = C22-C21 1.54 with sigma of 0.01 C23A-C24 2.5 with sigma of 0.02 C19-C21 2.5 with sigma of 0.02 C18-C20 2.5 with sigma of 0.02 C24A-C25 2.5 with sigma of 0.02 C25-C24A 2.5 with sigma of 0.04 N1-C17 \\sim C18-C17 \\sim C18-C19 \\sim C20-C19 \\sim C20-C21 with sigma of 0.02 N2-C23 \\sim C24A-C23A \\sim C23-C24 \\sim C25-C24 \\sim C26-C25 \\sim C27-C26 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 4. Others Fixed Sof: C17(0.6) H17A(0.6) H17B(0.6) C17A(0.4) H17C(0.4) H17D(0.4) C18(0.6) H18A(0.6) H18B(0.6) C18A(0.4) H18C(0.4) H18D(0.4) C22(0.6) H22A(0.6) H22B(0.6) C23(0.6) H23A(0.6) H23B(0.6) C23A(0.4) H23C(0.4) H23D(0.4) H24A(0.6) H24B(0.6) H24C(0.4) H24D(0.4) C24A(0.4) H24E(0.4) H24F(0.4) 5.a Secondary CH2 refined with riding coordinates: C17(H17A,H17B), C17A(H17C,H17D), C18(H18A,H18B), C18A(H18C,H18D), C19(H19A, H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C23A(H23C,H23D), C24(H24A,H24B), C24(H24C,H24D), C24A(H24E,H24F), C25(H25A,H25B), C26(H26A,H26B) 5.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12) 5.c Idealised Me refined as rotating group: C22(H22A,H22B,H22C), C27(H27A,H27B,H27C) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3461(4) 0.3683(4) 0.5422(3) 0.0863(17) Uani 1 1 d . . . . . C2 C 0.2444(5) 0.4277(4) 0.5201(3) 0.113(2) Uani 1 1 d . . . . . H2 H 0.2664 0.4798 0.5377 0.135 Uiso 1 1 calc R . . . . C3 C 0.1063(5) 0.4055(5) 0.4699(3) 0.129(3) Uani 1 1 d . . . . . H3 H 0.0310 0.4436 0.4549 0.155 Uiso 1 1 calc R . . . . C4 C 0.0765(4) 0.3327(5) 0.4422(3) 0.112(2) Uani 1 1 d . . . . . H4 H -0.0168 0.3223 0.4051 0.134 Uiso 1 1 calc R . . . . C5 C 0.1758(4) 0.2709(4) 0.4652(3) 0.0971(19) Uani 1 1 d . . . . . H5 H 0.1525 0.2188 0.4482 0.117 Uiso 1 1 calc R . . . . C6 C 0.3132(4) 0.2939(4) 0.5160(3) 0.0780(14) Uani 1 1 d . . . . . C7 C 0.5407(3) 0.2955(3) 0.5964(2) 0.0649(12) Uani 1 1 d . . . . . C8 C 0.6890(3) 0.2697(3) 0.6435(2) 0.0618(11) Uani 1 1 d . . . . . C9 C 0.6999(4) 0.2233(2) 0.7190(2) 0.0593(10) Uani 1 1 d . . . . . H9 H 0.6121 0.2062 0.7384 0.071 Uiso 1 1 calc R . . . . C10 C 0.8183(4) 0.2934(2) 0.6153(3) 0.0644(11) Uani 1 1 d . . . . . H10 H 0.8116 0.3248 0.5637 0.077 Uiso 1 1 calc R . . . . C11 C 0.8393(3) 0.2021(2) 0.7658(2) 0.0549(10) Uani 1 1 d . . . . . H11 H 0.8460 0.1713 0.8177 0.066 Uiso 1 1 calc R . . . . C12 C 0.9570(3) 0.2716(2) 0.6620(2) 0.0604(10) Uani 1 1 d . . . . . H12 H 1.0445 0.2883 0.6421 0.072 Uiso 1 1 calc R . . . . C13 C 0.9702(3) 0.2256(2) 0.7375(2) 0.0517(9) Uani 1 1 d . . . . . C14 C 1.1158(3) 0.2028(2) 0.7868(2) 0.0505(9) Uani 1 1 d . . . . . C15 C 1.1311(3) 0.1549(2) 0.8612(2) 0.0553(10) Uani 1 1 d . . . . . C16 C 1.2457(3) 0.2294(2) 0.7603(2) 0.0611(11) Uani 1 1 d . . . . . C17 C 0.5538(12) 0.4288(7) 0.6526(6) 0.080(4) Uani 0.6 1 d D U P A 1 H17A H 0.5471 0.4773 0.6176 0.096 Uiso 0.6 1 calc R . P A 1 H17B H 0.6612 0.4175 0.6725 0.096 Uiso 0.6 1 calc R . P A 1 C17A C 0.5827(16) 0.4423(9) 0.6194(9) 0.077(5) Uani 0.4 1 d . . P A 2 H17C H 0.6797 0.4396 0.5992 0.092 Uiso 0.4 1 calc R . P A 2 H17D H 0.5274 0.4879 0.5913 0.092 Uiso 0.4 1 calc R . P A 2 C18 C 0.4867(9) 0.4445(6) 0.7353(5) 0.096(3) Uani 0.6 1 d D U P A 1 H18A H 0.3841 0.4649 0.7179 0.115 Uiso 0.6 1 calc R . P A 1 H18B H 0.4822 0.3959 0.7690 0.115 Uiso 0.6 1 calc R . P A 1 C18A C 0.607(3) 0.4494(14) 0.7193(11) 0.185(13) Uani 0.4 1 d . . P A 2 H18C H 0.5594 0.4014 0.7356 0.221 Uiso 0.4 1 calc R . P A 2 H18D H 0.7157 0.4391 0.7355 0.221 Uiso 0.4 1 calc R . P A 2 C19 C 0.5835(7) 0.5029(4) 0.7922(4) 0.127(2) Uani 1 1 d D U . . . H19A H 0.5895 0.5525 0.7605 0.152 Uiso 1 1 calc R . . A 2 H19B H 0.6832 0.4978 0.8302 0.152 Uiso 1 1 calc R . . A 2 C20 C 0.4993(12) 0.5322(7) 0.8628(6) 0.222(5) Uani 1 1 d D U . . . H20A H 0.4121 0.5632 0.8345 0.266 Uiso 1 1 calc R . . . . H20B H 0.4625 0.4877 0.8935 0.266 Uiso 1 1 calc R . . . . C21 C 0.6011(10) 0.5816(6) 0.9297(5) 0.197(5) Uani 1 1 d D U . . . H21A H 0.6560 0.6185 0.8980 0.237 Uiso 1 1 calc R . . B . H21B H 0.6750 0.5481 0.9675 0.237 Uiso 1 1 calc R . . B . C22 C 0.5106(19) 0.6264(8) 0.9882(10) 0.186(8) Uani 0.6 1 d D U P C 1 H22A H 0.4966 0.6799 0.9670 0.279 Uiso 0.6 1 calc GR . P C 1 H22B H 0.5643 0.6263 1.0499 0.279 Uiso 0.6 1 calc GR . P C 1 H22C H 0.4130 0.6017 0.9853 0.279 Uiso 1 1 calc GR . . C 1 C23 C 0.4646(6) 0.1640(4) 0.5294(4) 0.0620(18) Uani 0.6 1 d D U P D 1 H23A H 0.3729 0.1338 0.5312 0.074 Uiso 0.6 1 calc R . P D 1 H23B H 0.5451 0.1428 0.5754 0.074 Uiso 0.6 1 calc R . P D 1 C23A C 0.3952(18) 0.1802(10) 0.5704(8) 0.132(7) Uani 0.4 1 d D U P D 2 H23C H 0.3033 0.1826 0.5962 0.159 Uiso 0.4 1 calc R . P D 2 H23D H 0.4741 0.1528 0.6121 0.159 Uiso 0.4 1 calc R . P D 2 C24 C 0.5081(7) 0.1538(3) 0.4379(3) 0.0993(17) Uani 1 1 d D U . . . H24A H 0.4333 0.1813 0.3936 0.119 Uiso 0.6 1 calc R . P D 1 H24B H 0.6052 0.1799 0.4391 0.119 Uiso 0.6 1 calc R . P D 1 H24C H 0.4922 0.1917 0.3885 0.119 Uiso 0.4 1 calc R . P D 2 H24D H 0.5956 0.1693 0.4829 0.119 Uiso 0.4 1 calc R . P D 2 C24A C 0.3666(13) 0.1421(9) 0.4789(9) 0.146(7) Uani 0.4 1 d D U P D 2 H24E H 0.2792 0.1662 0.4407 0.175 Uiso 0.4 1 calc R . P D 2 H24F H 0.3462 0.0862 0.4844 0.175 Uiso 0.4 1 calc R . P D 2 C25 C 0.5212(7) 0.0712(3) 0.4054(5) 0.125(2) Uani 1 1 d D U . . . H25A H 0.5935 0.0430 0.4503 0.150 Uiso 1 1 calc R . . . . H25B H 0.4231 0.0455 0.4015 0.150 Uiso 1 1 calc R . . . . C26 C 0.5699(11) 0.0637(4) 0.3158(5) 0.142(3) Uani 1 1 d D U . . . H26A H 0.6719 0.0853 0.3222 0.171 Uiso 1 1 calc R . . E . H26B H 0.5038 0.0973 0.2732 0.171 Uiso 1 1 calc R . . E . C27 C 0.5714(10) -0.0177(3) 0.2728(8) 0.185(5) Uani 1 1 d D U . F 1 H27A H 0.5985 -0.0127 0.2139 0.278 Uiso 1 1 calc GR . . F 1 H27B H 0.4722 -0.0411 0.2668 0.278 Uiso 1 1 calc GR . . F 1 H27C H 0.6446 -0.0506 0.3105 0.278 Uiso 1 1 calc GR . . F 1 N1 N 0.4909(3) 0.3668(2) 0.5925(2) 0.0753(11) Uani 1 1 d D . . . . N2 N 0.4378(3) 0.2476(3) 0.5513(2) 0.0757(12) Uani 1 1 d D . . . . N3 N 1.3515(3) 0.2520(3) 0.7374(3) 0.0919(15) Uani 1 1 d . . . . . N4 N 1.1421(4) 0.1149(2) 0.9221(2) 0.0797(12) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0248(18) 0.173(5) 0.056(2) -0.020(3) -0.0058(15) 0.026(2) C2 0.055(3) 0.187(6) 0.081(3) -0.045(3) -0.026(2) 0.059(3) C3 0.048(3) 0.251(8) 0.074(3) -0.061(4) -0.024(2) 0.071(4) C4 0.029(2) 0.245(8) 0.056(2) -0.026(3) -0.0080(17) 0.018(3) C5 0.030(2) 0.195(6) 0.062(2) 0.017(3) -0.0053(17) -0.008(2) C6 0.0256(19) 0.154(4) 0.052(2) 0.008(2) 0.0007(15) 0.002(2) C7 0.0206(16) 0.120(3) 0.052(2) 0.0122(19) 0.0013(14) 0.0005(17) C8 0.0215(16) 0.104(3) 0.058(2) 0.0106(18) 0.0019(14) 0.0012(15) C9 0.0243(16) 0.103(3) 0.0513(18) 0.0070(17) 0.0083(13) -0.0045(15) C10 0.0259(17) 0.105(3) 0.062(2) 0.0224(19) 0.0073(14) 0.0045(15) C11 0.0251(16) 0.095(3) 0.0442(16) 0.0083(16) 0.0058(12) 0.0002(14) C12 0.0240(16) 0.100(3) 0.057(2) 0.0160(18) 0.0066(13) 0.0040(15) C13 0.0231(15) 0.088(2) 0.0441(17) 0.0017(15) 0.0061(12) 0.0011(14) C14 0.0243(15) 0.084(2) 0.0430(17) 0.0049(15) 0.0049(12) 0.0035(13) C15 0.0279(15) 0.088(2) 0.0466(18) -0.0055(17) -0.0022(12) -0.0078(14) C16 0.0218(16) 0.099(3) 0.061(2) 0.0163(18) 0.0052(13) 0.0079(15) C17 0.042(4) 0.127(7) 0.069(7) 0.024(6) 0.005(4) 0.007(4) C17A 0.048(7) 0.111(11) 0.057(7) -0.034(7) -0.028(6) 0.041(7) C18 0.058(4) 0.123(7) 0.104(6) 0.003(5) 0.005(4) -0.021(4) C18A 0.19(2) 0.24(2) 0.084(10) -0.104(13) -0.091(13) 0.113(18) C19 0.101(4) 0.175(6) 0.091(4) 0.023(4) -0.018(3) -0.021(4) C20 0.209(10) 0.354(14) 0.107(6) 0.007(8) 0.041(7) -0.114(10) C21 0.122(6) 0.346(15) 0.121(6) 0.099(8) 0.013(5) -0.021(8) C22 0.218(18) 0.235(17) 0.117(10) -0.013(11) 0.062(12) -0.092(14) C23 0.028(3) 0.081(4) 0.070(4) 0.028(3) -0.009(3) -0.012(3) C23A 0.104(12) 0.126(12) 0.135(14) 0.041(11) -0.060(10) -0.032(10) C24 0.087(4) 0.108(4) 0.093(4) 0.020(3) -0.010(3) -0.006(3) C24A 0.154(15) 0.117(11) 0.144(13) 0.028(10) -0.029(12) -0.005(10) C25 0.085(4) 0.103(4) 0.178(7) 0.041(4) -0.005(4) -0.013(3) C26 0.160(7) 0.135(6) 0.125(6) 0.010(5) 0.009(5) -0.015(5) C27 0.126(6) 0.080(4) 0.336(15) 0.029(6) 0.006(7) 0.020(4) N1 0.0263(15) 0.125(3) 0.068(2) -0.0118(19) -0.0103(13) 0.0210(16) N2 0.0275(16) 0.131(3) 0.063(2) 0.0224(19) -0.0065(14) -0.0116(15) N3 0.0287(17) 0.156(4) 0.091(3) 0.047(2) 0.0105(16) 0.0090(17) N4 0.0472(18) 0.126(3) 0.0572(19) 0.0241(19) -0.0131(14) -0.0249(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 N1 132.0(5) C6 C1 C2 121.8(4) C6 C1 N1 106.2(4) C1 C2 C3 115.2(6) C4 C3 C2 122.7(5) C3 C4 C5 123.4(4) C4 C5 C6 113.2(6) C1 C6 C5 123.7(5) C1 C6 N2 107.6(4) C5 C6 N2 128.7(6) N1 C7 C8 125.7(4) N1 C7 N2 110.6(3) N2 C7 C8 123.7(4) C9 C8 C7 119.8(3) C10 C8 C7 120.7(3) C10 C8 C9 119.4(3) C11 C9 C8 119.9(3) C12 C10 C8 120.3(3) C9 C11 C13 121.1(3) C10 C12 C13 121.2(3) C11 C13 C14 120.6(3) C12 C13 C11 118.2(3) C12 C13 C14 121.2(3) C15 C14 C13 122.0(3) C15 C14 C16 117.9(3) C16 C14 C13 120.1(3) N4 C15 C14 179.1(4) N3 C16 C14 178.9(4) N1 C17 C18 118.8(7) C18A C17A N1 107.9(17) C19 C18 C17 108.5(7) C19 C18A C17A 142.3(16) C18 C19 C20 108.4(6) C18A C19 C20 153.7(15) C21 C20 C19 110.0(7) C20 C21 C22 110.5(9) N2 C23 C24 113.0(5) N2 C23A C24A 101.0(11) C25 C24 C23 117.0(5) C25 C24 C24A 97.5(6) C23A C24A C24 107.4(10) C26 C25 C24 115.3(5) C25 C26 C27 119.0(7) C1 N1 C17 123.7(6) C1 N1 C17A 122.3(6) C7 N1 C1 109.0(4) C7 N1 C17 124.6(5) C7 N1 C17A 127.4(5) C6 N2 C23 127.3(4) C7 N2 C6 106.6(4) C7 N2 C23 125.2(4) C23A N2 C6 110.2(8) C23A N2 C7 131.0(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.382(7) C1 C6 1.363(7) C1 N1 1.402(4) C2 C3 1.404(7) C3 C4 1.338(11) C4 C5 1.401(9) C5 C6 1.405(6) C6 N2 1.413(5) C7 C8 1.480(4) C7 N1 1.310(6) C7 N2 1.343(5) C8 C9 1.394(5) C8 C10 1.389(5) C9 C11 1.389(4) C10 C12 1.387(5) C11 C13 1.402(4) C12 C13 1.388(5) C13 C14 1.456(4) C14 C15 1.394(5) C14 C16 1.398(4) C15 N4 1.149(5) C16 N3 1.152(5) C17 C18 1.528(6) C17 N1 1.458(10) C17A C18A 1.509(19) C17A N1 1.564(16) C18 C19 1.507(6) C18A C19 1.495(15) C19 C20 1.522(6) C20 C21 1.512(6) C21 C22 1.534(7) C23 C24 1.533(5) C23 N2 1.512(8) C23A C24A 1.525(6) C23A N2 1.279(18) C24 C24A 1.548(7) C24 C25 1.523(5) C25 C26 1.521(6) C26 C27 1.554(6) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -1 0.33 0.03 0 0 -2 1.26 0.08 0 0 2 1.7 0.1 0 0 -3 0.24 0.07 0 0 3 0.44 0.09 0 0 -4 1427.29 14.67 0 0 4 1444.09 6.96 0 0 5 0.18 0.1 0 0 6 1719.69 8.99 0 0 7 0.5 0.15 0 0 8 66.21 0.96 0 0 -11 0.03 0.18 0 0 -11 0.16 0.17 0 0 -12 4.93 0.44 0 0 -13 0.01 0.19 0 0 -14 2.13 0.34 0 0 -15 0.25 0.22 0 0 -16 18.58 0.66 0 0 -17 -0.03 0.15 0 0 -18 0.22 0.1 0 -1 0 0 0.02 0 1 0 0.04 0.02 0 -1 1 230.85 1.76 0 -1 2 958.74 5.02 0 1 -2 1036.91 20.22 0 -1 3 428.16 3.11 0 1 -3 443.61 2.79 0 1 3 422.29 2.03 0 -1 4 6.55 0.27 0 1 -4 7.17 0.24 0 1 4 6.92 0.2 0 -1 5 5.13 0.27 0 1 -5 4.59 0.21 0 1 5 5.77 0.22 0 -1 6 117.1 1.12 0 1 -6 113.42 0.81 0 1 6 99.93 0.88 0 -1 7 7.54 0.37 0 1 -7 7.97 0.37 0 1 7 8.07 0.33 0 -1 8 8.23 0.42 0 -1 9 5.44 0.39 0 -1 -11 7.75 0.45 0 1 -11 7.66 0.52 0 1 -11 6.95 0.49 0 -1 -12 14.42 0.61 0 1 -12 15.53 0.67 0 1 -12 14.2 0.67 0 -1 -13 0.1 0.19 0 1 -13 0.21 0.22 0 1 -13 0.26 0.22 0 -1 -14 16.49 0.68 0 1 -14 16.03 0.72 0 -1 -15 3.31 0.39 0 1 -15 3.55 0.44 0 -1 -16 1.78 0.27 0 1 -16 2.1 0.32 0 -1 -17 1.1 0.19 0 1 -17 1.11 0.23 0 1 -18 0.58 0.14 0 -2 0 2719.1 27.56 0 2 0 3295.7 31.84 0 2 -1 66.65 0.51 0 2 1 54.49 0.27 0 2 -2 3.07 0.19 0 -2 3 469.73 3.83 0 2 -3 431.41 3.5 0 -2 4 628.4 4.64 0 2 -4 640.79 4.27 0 2 4 618.75 9.5 0 -2 5 277.41 1.67 0 2 -5 292.26 1.53 0 2 5 280.33 1.13 0 -2 6 309.7 1.93 0 2 -6 280.33 1.54 0 2 6 290.45 1.36 0 -2 7 1.87 0.25 0 2 -7 2.18 0.21 0 -2 8 57.01 1 0 -2 9 4.12 0.38 0 2 -10 198.86 2.18 0 -2 -11 8.39 0.44 0 2 -11 8.98 0.57 0 2 -11 8.99 0.55 0 -2 -12 0.22 0.17 0 2 -12 0.21 0.24 0 2 -12 0 0.2 0 -2 -13 26.46 0.79 0 2 -13 26.66 0.89 0 2 -13 25.29 0.91 0 -2 -14 2.59 0.33 0 2 -14 2.66 0.38 0 2 -14 2.73 0.41 0 -2 -15 1.28 0.26 0 2 -15 1.07 0.3 0 -2 -16 1.55 0.23 0 2 -16 1.54 0.3 0 -2 -17 3.71 0.22 0 2 -17 4.08 0.35 0 2 -18 1.27 0.25 0 -3 0 0.1 0.08 0 3 0 0.27 0.09 0 -3 1 2204.55 38.11 0 3 -1 2292.71 39.01 0 3 1 2264.44 27.58 0 -3 2 1114.68 6.87 0 3 -2 1187.31 6.97 0 3 2 1130.85 3.36 0 -3 3 1209.83 7.33 0 3 -3 1243.47 7.47 0 -3 4 3.44 0.27 0 3 -4 3.17 0.25 0 -3 5 180.73 1.46 0 3 -5 190.33 1.38 0 3 5 176.62 0.8 0 -3 6 8.19 0.4 0 3 -6 8.23 0.36 0 -3 7 1.53 0.24 0 3 -7 2.01 0.25 0 -3 8 5.21 0.4 0 -3 9 13.82 0.6 0 -3 -10 14.47 0.48 0 -3 10 12.69 0.63 0 3 -10 16.43 0.72 0 -3 -11 2.05 0.26 0 3 -11 2.96 0.43 0 -3 -12 8.2 0.45 0 3 -12 7.79 0.6 0 3 -12 7.03 0.56 0 -3 -13 0.87 0.23 0 3 -13 1.28 0.33 0 3 -13 1.11 0.31 0 -3 -14 0.99 0.23 0 3 -14 1.05 0.31 0 3 -14 0.95 0.3 0 -3 -15 0.3 0.17 0 3 -15 0.2 0.22 0 3 -15 0.45 0.25 0 -3 -16 0.06 0.13 0 3 -16 0.06 0.2 0 3 -17 3.17 0.34 0 -4 0 1819.06 28.38 0 4 0 1829.27 32.09 0 -4 -1 1436.95 16.79 0 -4 1 1630.73 8.34 0 4 -1 1708.93 30.26 0 4 1 1614.1 6.75 0 -4 2 6022.61 73.27 0 4 -2 5924.47 78.38 0 4 2 5579.2 48.2 0 -4 3 1438.13 22.56 0 4 -3 1540.79 9.34 0 4 3 1422.58 4.45 0 -4 4 555.57 3.83 0 4 -4 625.01 3.21 0 -4 5 230.01 1.75 0 4 -5 245.55 1.71 0 -4 6 10.09 0.46 0 4 -6 10.6 0.44 0 -4 7 0.25 0.18 0 4 -7 0.41 0.17 0 -4 8 306.31 2.51 0 4 -8 258.96 1.9 0 -4 9 60.89 1.22 0 -4 -10 16.95 0.49 0 -4 10 18.07 0.76 0 4 -10 19.98 0.81 0 -4 -11 2.3 0.26 0 -4 11 1.48 0.34 0 4 -11 1.55 0.35 0 -4 -12 4.37 0.34 0 4 -12 5.81 0.59 0 -4 -13 11.51 0.49 0 4 -13 11.62 0.73 0 -4 -14 1.62 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17.08 0.68 2 3 -12 18.73 0.87 -2 -3 11 1.06 0.31 2 -3 -11 1.11 0.24 2 3 -11 1.19 0.34 -2 -3 10 20.38 0.8 2 3 -10 21.71 0.85 -2 -3 9 2.49 0.35 -2 -3 8 115.3 1.55 2 3 -8 115.66 1.36 -2 -3 7 62.86 1.08 -2 3 7 61.63 0.91 2 3 -7 56.51 0.94 -2 -3 6 121.67 1.38 -2 3 6 138.52 1.26 2 3 -6 137.35 1.4 -2 -3 5 235.8 1.77 -2 3 5 253.34 1.6 2 -3 -5 222.83 1.08 2 3 -5 228.1 1.7 -2 -3 4 101.25 1.09 -2 3 4 94.07 0.94 2 -3 -4 99.77 0.81 2 3 -4 107.31 1.12 -2 -3 3 826.84 12.18 -2 3 3 984.48 6.12 2 -3 -3 911.24 12.83 2 3 -3 1004.89 6.95 -2 -3 2 3.11 0.24 -2 3 2 3.96 0.26 2 -3 -2 4.49 0.25 2 3 -2 3.06 0.27 -2 -3 1 1482.39 7.92 -2 3 1 1657.34 9.56 2 -3 -1 1581.98 8.81 2 3 -1 1669.57 8.68 -2 -3 0 893.87 4.96 -2 3 0 890.89 6.44 2 -3 0 913.42 6.52 2 3 0 922.73 5.42 -2 3 -1 955.15 6.54 2 -3 1 1026.11 14.93 2 3 1 1005.49 5.36 -2 3 -2 66.84 0.81 2 -3 2 66.12 0.84 2 3 2 73.42 0.63 -2 3 -3 37.24 0.63 2 -3 3 41.29 0.71 2 3 3 36.51 0.44 -2 3 -4 76.17 0.91 2 -3 4 65.17 0.94 -2 3 -5 5.64 0.31 2 -3 5 6 0.37 -2 3 -6 288.09 1.74 2 -3 6 254.45 2.07 -2 3 -7 3.59 0.4 2 -3 7 2.91 0.34 -2 3 -8 13.51 0.64 2 -3 8 11.77 0.57 -2 -3 -9 12.14 0.42 -2 3 -9 11.2 0.61 -2 3 -9 12.08 0.66 2 -3 9 8.69 0.55 -2 -3 -10 9.24 0.41 -2 3 -10 9.12 0.6 -2 3 -10 8.93 0.57 -2 3 -10 9.34 0.62 -2 -3 -11 107 1.28 -2 3 -11 104.02 1.68 -2 3 -11 95.64 1.68 -2 3 -11 97.84 1.79 -2 -3 -12 22.95 0.64 -2 3 -12 20.86 0.82 -2 3 -12 19.26 0.82 -2 -3 -13 12.97 0.49 -2 3 -13 12.96 0.66 -2 3 -13 12.96 0.7 -2 -3 -14 9.48 0.38 -2 3 -14 10.71 0.62 -2 3 -15 4.7 0.45 -2 3 -16 23.69 0.68 2 -4 -17 1.03 0.17 2 -4 -16 6.59 0.39 2 4 -16 6.96 0.53 2 -4 -15 0.76 0.23 2 4 -15 0.69 0.32 2 -4 -14 3.13 0.38 2 4 -14 2.93 0.49 2 -4 -13 3.34 0.4 2 4 -13 3.08 0.48 2 -4 -12 9.25 0.52 2 4 -12 11.25 0.75 -2 -4 11 1.07 0.31 2 -4 -11 1.69 0.28 2 4 -11 1.17 0.33 -2 -4 10 35.64 1.04 2 -4 -10 33.01 0.81 2 4 -10 35.29 1.08 -2 -4 9 1.37 0.28 2 4 -9 2.04 0.29 -2 -4 8 11.2 0.57 2 4 -8 11.26 0.51 -2 -4 7 0.8 0.22 -2 4 7 0.48 0.16 2 4 -7 0.61 0.21 -2 -4 6 0.41 0.18 -2 4 6 0.51 0.16 2 4 -6 0.51 0.2 -2 -4 5 0.55 0.18 -2 4 5 0.36 0.15 2 4 -5 0.38 0.18 -2 -4 4 46.61 0.79 -2 4 4 48.26 0.71 2 -4 -4 44.05 0.52 2 4 -4 45.91 0.8 -2 -4 3 3.21 0.27 -2 4 3 3.53 0.25 2 -4 -3 3.24 0.22 2 4 -3 3.07 0.28 -2 -4 2 7.88 0.31 -2 4 2 4.59 0.28 2 -4 -2 4.86 0.26 2 4 -2 5.48 0.31 -2 -4 1 1.49 0.18 -2 4 1 0.86 0.16 2 -4 -1 1.03 0.16 2 4 -1 1.25 0.18 -2 -4 0 223.36 1.02 -2 4 0 239.64 1.54 2 -4 0 226.77 1.49 2 4 0 249.03 1.38 -2 4 -1 92.85 1 2 -4 1 111.91 1.11 2 4 1 100.92 0.82 -2 4 -2 427.98 2.18 2 -4 2 409.68 2.2 2 4 2 444.36 1.58 -2 4 -3 72.5 0.94 2 -4 3 74.27 1.01 2 4 3 75.99 0.64 -2 4 -4 281.21 1.88 2 -4 4 264.35 1.98 -2 4 -5 45.7 0.8 2 -4 5 42.09 0.87 -2 4 -6 119.48 1.27 2 -4 6 98.24 1.38 2 -4 7 0.08 0.17 -2 4 -8 19.93 0.78 2 -4 8 17.05 0.69 -2 -4 -9 39.47 0.64 -2 4 -9 40.25 1.09 -2 4 -9 41.35 1.14 2 -4 9 36.83 1.04 -2 -4 -10 1 0.17 -2 4 -10 0.98 0.31 -2 4 -10 0.89 0.31 -2 -4 -11 0.77 0.17 -2 4 -11 0.59 0.29 -2 4 -11 0.77 0.3 -2 -4 -12 4.53 0.31 -2 4 -12 4.67 0.56 -2 4 -12 3.93 0.49 -2 -4 -13 1.07 0.18 -2 4 -13 0.95 0.32 -2 4 -13 1.03 0.32 -2 4 -14 1.55 0.32 -2 4 -14 1.84 0.35 -2 4 -15 6.48 0.49 -2 4 -16 5.22 0.39 2 5 -17 0.79 0.22 2 -5 -16 0.8 0.18 2 5 -16 0.77 0.28 2 -5 -15 0.48 0.19 2 5 -15 0.22 0.29 2 -5 -14 0.92 0.24 2 5 -14 1.38 0.38 2 -5 -13 2.49 0.33 2 5 -13 3.45 0.55 2 -5 -12 4.82 0.41 2 5 -12 5.48 0.67 2 -5 -11 4.6 0.39 2 5 -11 5.61 0.63 -2 -5 10 28.28 0.97 2 -5 -10 24.02 0.69 2 5 -10 30.33 1.04 -2 -5 9 24.32 0.85 2 5 -9 30.77 1.01 2 5 -9 26.38 0.79 -2 -5 8 31.64 0.9 2 5 -8 28.62 0.8 -2 -5 7 83.15 1.33 2 5 -7 80.78 1.26 -2 -5 6 6.36 0.43 -2 5 6 7.51 0.36 2 5 -6 7.7 0.45 -2 -5 5 34.23 0.77 -2 5 5 35.23 0.66 2 5 -5 34.21 0.78 -2 -5 4 21.74 0.59 -2 5 4 24.25 0.54 2 -5 -4 21.92 0.34 2 5 -4 22.72 0.63 -2 -5 3 2.96 0.27 -2 5 3 2.56 0.26 2 -5 -3 2.36 0.2 2 5 -3 2.4 0.26 -2 -5 2 27.36 0.54 -2 5 2 31.33 0.6 2 -5 -2 28.95 0.53 2 5 -2 30.6 0.63 -2 -5 1 3.89 0.22 -2 5 1 4.46 0.29 2 -5 -1 3.29 0.26 2 5 -1 4.34 0.29 -2 -5 0 15.16 0.28 -2 5 0 18.34 0.5 2 -5 0 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5.99 0.54 -2 6 -15 0.66 0.23 2 7 -16 0.41 0.26 2 -7 -15 0.38 0.14 2 7 -15 0.38 0.32 2 -7 -14 0.09 0.15 2 7 -14 0.17 0.33 2 -7 -13 0.26 0.18 2 7 -13 -0.09 0.33 2 -7 -12 15.28 0.59 2 7 -12 17.17 0.98 2 -7 -11 46.43 0.95 2 7 -11 51.76 1.47 2 -7 -10 30.44 0.77 2 7 -10 31.72 1.17 -2 -7 9 7.79 0.6 2 -7 -9 8.32 0.43 2 7 -9 8.16 0.7 2 7 -9 8.33 0.56 -2 -7 8 1.77 0.33 2 7 -8 2.09 0.62 2 7 -8 1.3 0.29 -2 -7 7 22.08 0.78 2 7 -7 22.51 0.79 -2 -7 6 4.38 0.42 2 7 -6 4.14 0.44 -2 -7 5 1 0.24 -2 7 5 1.11 0.23 2 7 -5 0.87 0.26 -2 -7 4 81.47 1.17 -2 7 4 73.05 1.02 2 7 -4 74.8 1.2 -2 -7 3 82.99 1.08 -2 7 3 79.8 1.06 2 7 -3 82.2 1.2 -2 -7 2 1.04 0.18 -2 7 2 2.84 0.3 2 -7 -2 1.41 0.19 2 7 -2 1.13 0.22 -2 -7 1 12.35 0.35 -2 7 1 14.81 0.52 2 -7 -1 13.68 0.45 2 7 -1 13.83 0.49 -2 7 0 0.16 0.16 2 -7 0 0.09 0.15 2 7 0 0.15 0.15 -2 7 -1 60.19 1.01 2 -7 1 54.06 0.93 2 7 1 49.86 0.76 -2 7 -2 65.1 1.08 2 -7 2 72.88 1.13 -2 7 -3 261.84 2.19 2 -7 3 246.7 2.15 -2 7 -4 49.47 1.01 2 -7 4 51.89 1.06 -2 7 -5 49.26 1.03 2 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