#------------------------------------------------------------------------------ #$Date: 2024-06-03 04:30:56 +0300 (Mon, 03 Jun 2024) $ #$Revision: 292172 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571770.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_1571770 loop_ _publ_author_name 'Wu, Yujie' 'zhang, jiasen' 'Li, Deli' 'Du, Songyu' 'Mu, Xilin' 'Liu, Chunyu' 'Fang, Kaibo' 'Feng, Tingting' 'Wang, Tao' 'Li, wei' 'Ge, Ziyi' _publ_section_title ; Optimizing Energy Level Alignment for Achieving Record-breaking Efficiency in Hot Exciton Deep Red OLEDs ; _journal_name_full 'Materials Horizons' _journal_paper_doi 10.1039/D4MH00441H _journal_year 2024 _chemical_formula_moiety 'C44 H32 N6' _chemical_formula_sum 'C44 H32 N6' _chemical_formula_weight 644.75 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-08-14 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2023-11-22 deposited with the CCDC. 2024-05-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 119.7060(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 32.3110(13) _cell_length_b 11.2344(5) _cell_length_c 22.7693(9) _cell_measurement_reflns_used 5929 _cell_measurement_temperature 100 _cell_measurement_theta_max 26.130 _cell_measurement_theta_min 2.369 _cell_volume 7178.9(5) _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0839 _diffrn_reflns_av_unetI/netI 0.0679 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 34957 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.395 _diffrn_reflns_theta_min 1.953 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.4995 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1107 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.6701. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.193 _exptl_crystal_description block _exptl_crystal_F_000 2704 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _platon_squeeze_details ; TITL 1_0m_a.res in C2/c CELL 32.3110 11.2344 22.7693 90.00 119.71 90.00 SPGR C2/c # Solvent Accessible Volume = 855 # Electrons Found in S.A.V. = 204 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.506 0.396 0.194 ! 11.22 eA-3 C102 0.953 0.095 0.204 ! 7.49 eA-3 C103 0.040 0.035 0.735 ! 6.03 eA-3 C104 0.485 0.471 0.235 ! 3.12 eA-3 Q105 0.487 0.501 0.181 ! 1.31 eA-3 Q106 0.937 0.363 0.651 ! 0.80 eA-3 Q107 0.177 0.233 0.564 ! 0.79 eA-3 Q108 0.750 0.049 0.681 ! 0.77 eA-3 Q109 0.817 0.491 0.224 ! 0.76 eA-3 Q110 0.972 0.231 0.931 ! 0.75 eA-3 Q111 0.783 0.389 0.860 ! 0.74 eA-3 Q112 0.793 0.205 0.765 ! 0.73 eA-3 Q113 0.608 0.120 0.049 ! 0.72 eA-3 Q114 0.450 0.222 0.594 ! 0.72 eA-3 Q115 0.392 0.076-0.003 ! 0.70 eA-3 Q116 0.629 0.440 0.053 ! 0.69 eA-3 Q117 0.588 0.484 0.162 ! 0.68 eA-3 Q118 0.474 0.100 0.274 ! 0.68 eA-3 Q119 0.363 0.092 0.123 ! 0.68 eA-3 Q120 0.849 0.221 0.157 ! 0.67 eA-3 Q121 0.984 0.447 0.554 ! 0.67 eA-3 Q122 0.657 0.186 0.247 ! 0.67 eA-3 Q123 0.120 0.125 0.235 ! 0.63 eA-3 Q124 0.971 0.095 0.687 ! 0.61 eA-3 Q125 0.498 0.095 0.564 ! 0.60 eA-3 Q126 0.626 0.270 0.928 ! 0.60 eA-3 Q127 0.997 0.052 0.389 ! 0.59 eA-3 Q128 0.828 0.142 0.361 ! 0.59 eA-3 Q129 0.423 0.498 0.562 ! 0.58 eA-3 Q130 0.030 0.313 0.181 ! 0.58 eA-3 Q131 0.959 0.497 0.411 ! 0.57 eA-3 Q132 0.569 0.100 0.696 ! 0.57 eA-3 Q133 0.440 0.113 0.302 ! 0.54 eA-3 Q134 0.363 0.264 0.983 ! 0.54 eA-3 Q135 0.968 0.185 0.454 ! 0.53 eA-3 Q136 0.570 0.481 0.807 ! 0.52 eA-3 Q137 0.814 0.277 0.273 ! 0.51 eA-3 Q138 0.503 0.155 0.152 ! 0.50 eA-3 ; _refine_diff_density_max 0.378 _refine_diff_density_min -0.225 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 454 _refine_ls_number_reflns 7255 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0961 _refine_ls_R_factor_gt 0.0545 _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^)+(0.0623P)^2^+3.1965P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1248 _refine_ls_wR_factor_ref 0.1468 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4688 _reflns_number_total 7255 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 1_0m_a.res in C2/c 1_0m_sq.res created by SHELXL-2019/2 at 21:50:44 on 14-Aug-2023 REM Old TITL 1_0m in C2/c REM SHELXT solution in C2/c: R1 0.203, Rweak 0.012, Alpha 0.037 REM 0.410 for 363 systematic absences, Orientation as input REM Formula found by SHELXT: C46 N6 O CELL 0.71073 32.311 11.2344 22.7693 90 119.706 90 ZERR 8 0.0013 0.0005 0.0009 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N UNIT 352 256 48 L.S. 5 0 29 PLAN 4 SIZE 0.12 0.08 0.05 TEMP -173.15 CONF BOND MORE -1 ABIN fmap 2 acta BOND $H REM REM REM WGHT 0.062300 3.196500 FVAR 0.21404 N5 3 0.309495 0.102346 0.568928 11.00000 0.02632 0.03097 = 0.03133 -0.00538 0.01680 -0.00108 N3 3 0.187487 0.023120 0.476912 11.00000 0.03053 0.03024 = 0.03370 0.00019 0.01148 -0.00224 N4 3 0.276358 -0.059884 0.490152 11.00000 0.03398 0.03284 = 0.02750 -0.00258 0.01646 -0.00247 N6 3 0.380340 0.704915 0.864814 11.00000 0.03368 0.03345 = 0.03155 -0.00590 0.01165 -0.00055 N2 3 0.233280 -0.305692 0.387346 11.00000 0.05435 0.03962 = 0.03794 -0.00571 0.02377 -0.00463 C14 1 0.359143 0.084367 0.590956 11.00000 0.02314 0.03638 = 0.02528 -0.00462 0.01332 0.00114 C9 1 0.240673 0.173489 0.562833 11.00000 0.02579 0.02803 = 0.02726 0.00042 0.01328 -0.00192 C13 1 0.314271 0.276057 0.641289 11.00000 0.02248 0.03248 = 0.02812 -0.00033 0.01400 -0.00038 AFIX 43 H13 2 0.347777 0.285269 0.661031 11.00000 -1.20000 AFIX 0 C7 1 0.272804 0.032637 0.523806 11.00000 0.02976 0.02910 = 0.02636 -0.00147 0.01438 -0.00179 C12 1 0.288049 0.350839 0.659886 11.00000 0.02644 0.02752 = 0.02768 0.00133 0.01465 0.00059 C10 1 0.214656 0.248017 0.581870 11.00000 0.02269 0.03219 = 0.03520 -0.00050 0.01363 -0.00055 AFIX 43 H10 2 0.181154 0.238794 0.562179 11.00000 -1.20000 AFIX 0 C8 1 0.290464 0.188692 0.593701 11.00000 0.02667 0.02994 = 0.02727 0.00036 0.01598 0.00110 C37 1 0.377208 0.900802 0.907472 11.00000 0.02450 0.03449 = 0.02921 -0.00128 0.01514 -0.00604 AFIX 43 H37 2 0.392160 0.869476 0.952079 11.00000 -1.20000 AFIX 0 C11 1 0.238169 0.334301 0.629231 11.00000 0.02685 0.03106 = 0.03355 -0.00061 0.01712 0.00195 AFIX 43 H11 2 0.220428 0.384935 0.642024 11.00000 -1.20000 AFIX 0 C6 1 0.229119 0.074489 0.518102 11.00000 0.02701 0.02933 = 0.02947 0.00322 0.01405 0.00009 C19 1 0.379448 -0.024597 0.616913 11.00000 0.03271 0.03571 = 0.02674 -0.00178 0.01610 0.00124 AFIX 43 H19 2 0.361107 -0.085718 0.621911 11.00000 -1.20000 AFIX 0 C29 1 0.286555 0.540528 0.717401 11.00000 0.02497 0.03298 = 0.03215 -0.00138 0.01449 0.00023 AFIX 43 H29 2 0.253531 0.547903 0.685764 11.00000 -1.20000 AFIX 0 C15 1 0.385810 0.174769 0.584809 11.00000 0.03073 0.03501 = 0.03199 -0.00134 0.01823 0.00222 AFIX 43 H15 2 0.371825 0.250228 0.567392 11.00000 -1.20000 AFIX 0 C36 1 0.368309 0.826982 0.854409 11.00000 0.02653 0.03144 = 0.03581 -0.00421 0.01835 -0.00434 C24 1 0.311715 0.443570 0.712042 11.00000 0.02893 0.03019 = 0.03034 -0.00141 0.01749 -0.00139 C17 1 0.454523 0.043785 0.629433 11.00000 0.03186 0.04930 = 0.02517 0.00003 0.01834 0.00500 C18 1 0.426774 -0.044922 0.635758 11.00000 0.03423 0.04445 = 0.02477 0.00169 0.01563 0.00862 AFIX 43 H18 2 0.440520 -0.120543 0.653269 11.00000 -1.20000 AFIX 0 C2 1 0.190834 -0.070937 0.442570 11.00000 0.03301 0.02951 = 0.03032 0.00149 0.01055 -0.00111 C16 1 0.433201 0.153895 0.604382 11.00000 0.02892 0.04354 = 0.03204 -0.00130 0.01842 -0.00106 AFIX 43 H16 2 0.451604 0.216267 0.600614 11.00000 -1.20000 AFIX 0 C38 1 0.364488 1.022975 0.896913 11.00000 0.02607 0.03262 = 0.03481 -0.00340 0.01939 -0.00581 C28 1 0.308154 0.625478 0.767051 11.00000 0.03082 0.03128 = 0.03675 -0.00462 0.01795 0.00154 AFIX 43 H28 2 0.289802 0.689333 0.769523 11.00000 -1.20000 AFIX 0 C4 1 0.233999 -0.111532 0.449508 11.00000 0.03649 0.02889 = 0.02508 0.00107 0.01286 -0.00254 C5 1 0.234507 -0.218641 0.414195 11.00000 0.03862 0.03371 = 0.02688 -0.00062 0.01492 -0.00351 C43 1 0.341808 1.069755 0.829946 11.00000 0.03294 0.03356 = 0.03819 0.00241 0.02070 -0.00583 C27 1 0.356549 0.618786 0.813615 11.00000 0.03309 0.03065 = 0.03314 -0.00509 0.01781 -0.00387 C25 1 0.360192 0.436956 0.759999 11.00000 0.03004 0.03636 = 0.04093 -0.00763 0.01799 0.00168 AFIX 43 H25 2 0.378435 0.371937 0.758473 11.00000 -1.20000 AFIX 0 C30 1 0.415136 0.662946 0.930468 11.00000 0.03280 0.03613 = 0.03388 -0.00813 0.01272 0.00345 C45 1 0.347240 0.875126 0.788076 11.00000 0.03691 0.03558 = 0.03320 -0.00572 0.01880 -0.00768 AFIX 43 H45 2 0.342243 0.825523 0.751338 11.00000 -1.20000 AFIX 0 C26 1 0.382188 0.522494 0.809470 11.00000 0.02554 0.04295 = 0.03992 -0.01011 0.01137 -0.00110 AFIX 43 H26 2 0.415231 0.515669 0.841113 11.00000 -1.20000 AFIX 0 C44 1 0.334129 0.991919 0.776680 11.00000 0.04016 0.04288 = 0.03055 0.00004 0.01770 -0.00886 AFIX 43 H44 2 0.319447 1.021771 0.731767 11.00000 -1.20000 AFIX 0 C31 1 0.462186 0.701305 0.959909 11.00000 0.03537 0.04651 = 0.04668 -0.01249 0.01937 0.00260 AFIX 43 H31 2 0.471446 0.756295 0.936851 11.00000 -1.20000 AFIX 0 N1 3 0.112204 -0.178631 0.362011 11.00000 0.04592 0.05214 = 0.09121 -0.01756 0.00895 -0.00939 C1 1 0.146696 -0.130419 0.397368 11.00000 0.03760 0.03544 = 0.05291 -0.00587 0.01254 -0.00174 C39 1 0.372383 1.099871 0.950309 11.00000 0.04838 0.04025 = 0.03782 0.00046 0.02628 -0.00185 AFIX 43 H39 2 0.387466 1.070141 0.995266 11.00000 -1.20000 AFIX 0 C20 1 0.506263 0.022272 0.646335 11.00000 0.02875 0.07308 = 0.03178 0.00658 0.01879 0.01269 C35 1 0.402057 0.581475 0.964299 11.00000 0.03579 0.04225 = 0.03783 -0.00013 0.01428 0.00672 AFIX 43 H35 2 0.370088 0.554018 0.943972 11.00000 -1.20000 AFIX 0 C42 1 0.327726 1.190530 0.819460 11.00000 0.05193 0.03881 = 0.04332 0.00636 0.02643 -0.00286 AFIX 43 H42 2 0.312391 1.221915 0.774857 11.00000 -1.20000 AFIX 0 C22 1 0.507039 0.025197 0.579177 11.00000 0.03991 0.07762 = 0.03877 0.01410 0.02872 0.01977 AFIX 137 H22A 2 0.485906 -0.036867 0.548944 11.00000 -1.50000 H22B 2 0.539590 0.011074 0.588134 11.00000 -1.50000 H22C 2 0.496112 0.103242 0.557772 11.00000 -1.50000 AFIX 0 C40 1 0.358679 1.216907 0.938536 11.00000 0.07071 0.03906 = 0.05011 -0.00338 0.03792 0.00081 AFIX 43 H40 2 0.364662 1.267545 0.975334 11.00000 -1.20000 AFIX 0 C21 1 0.539048 0.119694 0.693444 11.00000 0.02687 0.09219 = 0.04478 -0.00306 0.01742 0.00157 AFIX 137 H21A 2 0.527875 0.197618 0.672001 11.00000 -1.50000 H21B 2 0.571613 0.106225 0.702301 11.00000 -1.50000 H21C 2 0.538641 0.117593 0.736183 11.00000 -1.50000 AFIX 0 C32 1 0.495513 0.658684 1.023210 11.00000 0.03482 0.07092 = 0.04776 -0.01413 0.01309 0.01329 AFIX 43 H32 2 0.527698 0.684384 1.043333 11.00000 -1.20000 AFIX 0 C34 1 0.435392 0.540537 1.027243 11.00000 0.05664 0.05215 = 0.04928 0.00430 0.02534 0.01673 AFIX 43 H34 2 0.426325 0.485394 1.050459 11.00000 -1.20000 AFIX 0 C23 1 0.524726 -0.099989 0.679244 11.00000 0.03994 0.08286 = 0.04105 0.01882 0.02639 0.02614 AFIX 137 H23A 2 0.523229 -0.105193 0.721116 11.00000 -1.50000 H23B 2 0.557790 -0.110013 0.689566 11.00000 -1.50000 H23C 2 0.504935 -0.162740 0.648041 11.00000 -1.50000 AFIX 0 C41 1 0.335715 1.262647 0.872013 11.00000 0.07135 0.03476 = 0.05889 0.00629 0.04006 0.00442 AFIX 43 H41 2 0.325884 1.343534 0.864014 11.00000 -1.20000 AFIX 0 C33 1 0.482309 0.579769 1.056891 11.00000 0.05216 0.06970 = 0.04115 -0.00073 0.01415 0.02667 AFIX 43 H33 2 0.505210 0.551903 1.100473 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1_0m_a.res in C2/c REM wR2 = 0.1468, GooF = S = 1.027, Restrained GooF = 1.027 for all data REM R1 = 0.0545 for 4688 Fo > 4sig(Fo) and 0.0961 for all 7255 data REM 454 parameters refined using 0 restraints END WGHT 0.0613 3.3299 REM Highest difference peak 0.378, deepest hole -0.225, 1-sigma level 0.049 Q1 1 0.5107 -0.3905 0.7015 11.00000 0.05 0.38 Q2 1 0.4549 0.5274 0.7573 11.00000 0.05 0.20 Q3 1 0.5178 0.7436 0.9909 11.00000 0.05 0.20 Q4 1 0.4452 0.3992 0.6929 11.00000 0.05 0.20 REM The information below was added by Olex2. REM REM R1 = 0.0545 for 4688 Fo > 4sig(Fo) and 0.0961 for all 36115 data REM 454 parameters refined using n/a restraints REM Highest difference peak 0.38, deepest hole -0.22 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0961 REM R1_gt = 0.0545 REM wR_ref = 0.1468 REM GOOF = 1.027 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 36115 REM Reflections_gt = 4688 REM Parameters = 454 REM Hole = -0.22 REM Peak = 0.38 REM Flack = n/a ; _cod_data_source_file d4mh00441h1.cif _cod_data_source_block 1_0m_sq _cod_database_code 1571770 _shelx_shelxl_version_number 2019/2 _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 0.996 _shelx_estimated_absorpt_t_min 0.991 _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: C13(H13), C10(H10), C37(H37), C11(H11), C19(H19), C29(H29), C15(H15), C18(H18), C16(H16), C28(H28), C25(H25), C45(H45), C26(H26), C44(H44), C31(H31), C39(H39), C35(H35), C42(H42), C40(H40), C32(H32), C34(H34), C41(H41), C33(H33) 2.b Idealised Me refined as rotating group: C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C) ; _shelx_fab_file ; 4 0 0 135.18 0.00 6 0 0 66.45 0.00 8 0 0 14.80 0.00 10 0 0 -12.66 0.00 12 0 0 -19.77 0.00 14 0 0 -12.86 0.00 16 0 0 0.67 0.00 18 0 0 12.34 0.00 20 0 0 16.37 0.00 22 0 0 16.80 0.00 24 0 0 13.06 0.00 26 0 0 6.19 0.00 28 0 0 0.95 0.00 30 0 0 -2.06 0.00 32 0 0 -3.14 0.00 34 0 0 -1.93 0.00 1 1 0 168.65 0.00 3 1 0 129.55 0.00 5 1 0 82.39 0.00 7 1 0 28.56 0.00 9 1 0 -2.42 0.00 11 1 0 -16.94 0.00 13 1 0 -16.04 0.00 15 1 0 -6.30 0.00 17 1 0 5.38 0.00 19 1 0 13.01 0.00 21 1 0 14.07 0.00 23 1 0 13.82 0.00 25 1 0 7.76 0.00 27 1 0 2.66 0.00 29 1 0 -1.41 0.00 31 1 0 -2.96 0.00 33 1 0 -3.56 0.00 35 1 0 -1.28 0.00 2 2 0 67.28 0.00 4 2 0 50.92 0.00 6 2 0 22.71 0.00 8 2 0 0.16 0.00 10 2 0 -11.88 0.00 12 2 0 -14.50 0.00 14 2 0 -10.82 0.00 16 2 0 -3.37 0.00 18 2 0 3.70 0.00 20 2 0 6.85 0.00 22 2 0 8.27 0.00 24 2 0 6.79 0.00 26 2 0 2.64 0.00 28 2 0 -0.11 0.00 30 2 0 -2.13 0.00 32 2 0 -3.65 0.00 34 2 0 -3.46 0.00 1 3 0 0.46 0.00 3 3 0 -3.08 0.00 5 3 0 -1.85 0.00 7 3 0 -9.19 0.00 9 3 0 -11.39 0.00 11 3 0 -11.86 0.00 13 3 0 -10.92 0.00 15 3 0 -8.86 0.00 17 3 0 -5.92 0.00 19 3 0 -2.40 0.00 21 3 0 -0.40 0.00 23 3 0 2.35 0.00 25 3 0 1.32 0.00 27 3 0 0.29 0.00 29 3 0 -0.73 0.00 31 3 0 -2.11 0.00 33 3 0 -3.24 0.00 0 4 0 -38.95 0.00 2 4 0 -39.74 0.00 4 4 0 -28.13 0.00 6 4 0 -19.69 0.00 8 4 0 -13.04 0.00 10 4 0 -8.20 0.00 12 4 0 -6.80 0.00 14 4 0 -8.49 0.00 16 4 0 -9.48 0.00 18 4 0 -8.49 0.00 20 4 0 -6.16 0.00 22 4 0 -3.03 0.00 24 4 0 -0.46 0.00 26 4 0 -0.74 0.00 28 4 0 -0.92 0.00 30 4 0 -1.94 0.00 32 4 0 -2.66 0.00 1 5 0 -45.63 0.00 3 5 0 -38.61 0.00 5 5 0 -23.72 0.00 7 5 0 -12.18 0.00 9 5 0 -3.26 0.00 11 5 0 -0.05 0.00 13 5 0 -2.92 0.00 15 5 0 -6.49 0.00 17 5 0 -8.45 0.00 19 5 0 -7.13 0.00 21 5 0 -5.25 0.00 23 5 0 -2.08 0.00 25 5 0 -0.85 0.00 27 5 0 -1.55 0.00 29 5 0 -2.37 0.00 31 5 0 -3.71 0.00 0 6 0 -26.11 0.00 2 6 0 -24.59 0.00 4 6 0 -15.88 0.00 6 6 0 -5.95 0.00 8 6 0 1.71 0.00 10 6 0 5.90 0.00 12 6 0 4.38 0.00 14 6 0 0.31 0.00 16 6 0 -2.91 0.00 18 6 0 -4.13 0.00 20 6 0 -3.57 0.00 22 6 0 -2.81 0.00 24 6 0 -0.86 0.00 26 6 0 -1.18 0.00 28 6 0 -1.64 0.00 30 6 0 -2.97 0.00 1 7 0 2.89 0.00 3 7 0 4.06 0.00 5 7 0 6.94 0.00 7 7 0 8.72 0.00 9 7 0 9.42 0.00 11 7 0 8.87 0.00 13 7 0 5.89 0.00 15 7 0 3.93 0.00 17 7 0 1.71 0.00 19 7 0 1.36 0.00 21 7 0 0.40 0.00 23 7 0 -0.06 0.00 25 7 0 -0.03 0.00 27 7 0 -0.93 0.00 29 7 0 -0.53 0.00 0 8 0 23.33 0.00 2 8 0 22.62 0.00 4 8 0 20.00 0.00 6 8 0 16.46 0.00 8 8 0 11.66 0.00 10 8 0 9.13 0.00 12 8 0 6.81 0.00 14 8 0 6.32 0.00 16 8 0 6.03 0.00 18 8 0 5.75 0.00 20 8 0 5.97 0.00 22 8 0 3.83 0.00 24 8 0 2.51 0.00 26 8 0 0.59 0.00 28 8 0 0.60 0.00 1 9 0 27.97 0.00 3 9 0 24.54 0.00 5 9 0 18.34 0.00 7 9 0 11.22 0.00 9 9 0 5.66 0.00 11 9 0 3.68 0.00 13 9 0 3.26 0.00 15 9 0 5.58 0.00 17 9 0 6.31 0.00 19 9 0 7.75 0.00 21 9 0 7.13 0.00 23 9 0 4.64 0.00 25 9 0 2.72 0.00 0 10 0 21.28 0.00 2 10 0 19.54 0.00 4 10 0 13.35 0.00 6 10 0 6.56 0.00 8 10 0 0.01 0.00 10 10 0 -2.25 0.00 12 10 0 -2.42 0.00 14 10 0 0.70 0.00 16 10 0 3.96 0.00 18 10 0 5.43 0.00 20 10 0 6.60 0.00 22 10 0 4.55 0.00 24 10 0 2.99 0.00 1 11 0 8.46 0.00 3 11 0 5.11 0.00 5 11 0 -0.08 0.00 7 11 0 -4.62 0.00 9 11 0 -7.34 0.00 11 11 0 -6.68 0.00 13 11 0 -4.50 0.00 15 11 0 0.54 0.00 17 11 0 2.78 0.00 19 11 0 3.95 0.00 21 11 0 3.16 0.00 0 12 0 -3.14 0.00 2 12 0 -3.62 0.00 4 12 0 -5.77 0.00 6 12 0 -7.18 0.00 8 12 0 -8.40 0.00 10 12 0 -7.35 0.00 12 12 0 -5.50 0.00 14 12 0 -1.73 0.00 16 12 0 1.61 0.00 18 12 0 1.89 0.00 1 13 0 -8.57 0.00 3 13 0 -8.10 0.00 5 13 0 -7.37 0.00 7 13 0 -6.43 0.00 9 13 0 -5.61 0.00 11 13 0 -3.87 0.00 13 13 0 -2.23 0.00 0 14 0 -7.30 0.00 2 14 0 -6.52 0.00 -35 1 1 0.37 0.00 -33 1 1 0.12 0.00 -31 1 1 -0.10 0.00 -29 1 1 0.11 0.00 -27 1 1 -0.30 0.00 -25 1 1 -0.90 0.00 -23 1 1 -1.79 0.00 -21 1 1 -1.68 0.00 -19 1 1 0.97 0.00 -17 1 1 7.24 0.00 -15 1 1 15.81 0.00 -13 1 1 23.68 0.00 -11 1 1 28.74 0.00 -9 1 1 30.17 0.00 -7 1 1 27.69 0.00 -5 1 1 19.60 0.00 -3 1 1 9.69 0.00 -1 1 1 4.98 0.00 1 1 1 9.77 0.00 3 1 1 21.87 0.00 5 1 1 32.12 0.00 7 1 1 37.32 0.00 9 1 1 36.48 0.00 11 1 1 31.14 0.00 13 1 1 22.68 0.00 15 1 1 13.31 0.00 17 1 1 6.81 0.00 19 1 1 3.95 0.00 21 1 1 3.73 0.00 23 1 1 3.90 0.00 25 1 1 4.25 0.00 27 1 1 3.95 0.00 29 1 1 3.35 0.00 31 1 1 2.38 0.00 33 1 1 1.47 0.00 -34 2 1 -0.03 0.00 -32 2 1 0.00 0.00 -30 2 1 0.46 0.00 -28 2 1 0.89 0.00 -26 2 1 0.13 0.00 -24 2 1 -0.92 0.00 -22 2 1 -2.17 0.00 -20 2 1 -0.95 0.00 -18 2 1 4.55 0.00 -16 2 1 15.26 0.00 -14 2 1 28.07 0.00 -12 2 1 38.69 0.00 -10 2 1 43.54 0.00 -8 2 1 41.50 0.00 -6 2 1 31.80 0.00 -4 2 1 16.20 0.00 -2 2 1 5.66 0.00 0 2 1 7.34 0.00 2 2 1 23.53 0.00 4 2 1 42.51 0.00 6 2 1 54.26 0.00 8 2 1 56.64 0.00 10 2 1 50.15 0.00 12 2 1 38.68 0.00 14 2 1 24.77 0.00 16 2 1 13.15 0.00 18 2 1 6.80 0.00 20 2 1 4.80 0.00 22 2 1 5.06 0.00 24 2 1 5.52 0.00 26 2 1 6.01 0.00 28 2 1 5.00 0.00 30 2 1 3.92 0.00 32 2 1 2.45 0.00 34 2 1 1.66 0.00 -33 3 1 -0.18 0.00 -31 3 1 0.35 0.00 -29 3 1 1.71 0.00 -27 3 1 1.54 0.00 -25 3 1 0.62 0.00 -23 3 1 -1.25 0.00 -21 3 1 -2.08 0.00 -19 3 1 -0.41 0.00 -17 3 1 5.56 0.00 -15 3 1 15.58 0.00 -13 3 1 26.93 0.00 -11 3 1 34.88 0.00 -9 3 1 36.00 0.00 -7 3 1 29.82 0.00 -5 3 1 17.15 0.00 -3 3 1 5.42 0.00 -1 3 1 2.81 0.00 1 3 1 12.13 0.00 3 3 1 29.79 0.00 5 3 1 43.49 0.00 7 3 1 49.61 0.00 9 3 1 46.16 0.00 11 3 1 36.15 0.00 13 3 1 23.69 0.00 15 3 1 12.16 0.00 17 3 1 5.34 0.00 19 3 1 2.62 0.00 21 3 1 3.16 0.00 23 3 1 4.26 0.00 25 3 1 5.65 0.00 27 3 1 5.01 0.00 29 3 1 3.26 0.00 31 3 1 1.63 0.00 33 3 1 0.78 0.00 -34 4 1 -0.62 0.00 -32 4 1 -0.36 0.00 -30 4 1 0.80 0.00 -28 4 1 1.95 0.00 -26 4 1 1.62 0.00 -24 4 1 0.33 0.00 -22 4 1 -1.57 0.00 -20 4 1 -2.51 0.00 -18 4 1 -2.06 0.00 -16 4 1 0.75 0.00 -14 4 1 6.18 0.00 -12 4 1 12.08 0.00 -10 4 1 15.45 0.00 -8 4 1 14.53 0.00 -6 4 1 9.91 0.00 -4 4 1 4.03 0.00 -2 4 1 1.77 0.00 0 4 1 4.06 0.00 2 4 1 11.50 0.00 4 4 1 19.45 0.00 6 4 1 23.94 0.00 8 4 1 23.49 0.00 10 4 1 17.37 0.00 12 4 1 8.96 0.00 14 4 1 1.69 0.00 16 4 1 -2.47 0.00 18 4 1 -2.95 0.00 20 4 1 -1.59 0.00 22 4 1 1.19 0.00 24 4 1 3.10 0.00 26 4 1 4.07 0.00 28 4 1 2.00 0.00 30 4 1 0.29 0.00 32 4 1 -0.76 0.00 -33 5 1 -0.72 0.00 -31 5 1 -0.26 0.00 -29 5 1 1.35 0.00 -27 5 1 2.37 0.00 -25 5 1 2.73 0.00 -23 5 1 1.24 0.00 -21 5 1 -0.96 0.00 -19 5 1 -4.12 0.00 -17 5 1 -7.23 0.00 -15 5 1 -9.59 0.00 -13 5 1 -9.97 0.00 -11 5 1 -9.28 0.00 -9 5 1 -7.40 0.00 -7 5 1 -5.49 0.00 -5 5 1 -2.72 0.00 -3 5 1 0.36 0.00 -1 5 1 2.96 0.00 1 5 1 3.85 0.00 3 5 1 3.23 0.00 5 5 1 0.91 0.00 7 5 1 -2.66 0.00 9 5 1 -7.23 0.00 11 5 1 -11.83 0.00 13 5 1 -13.96 0.00 15 5 1 -13.20 0.00 17 5 1 -9.99 0.00 19 5 1 -6.29 0.00 21 5 1 -2.49 0.00 23 5 1 -0.04 0.00 25 5 1 1.33 0.00 27 5 1 0.89 0.00 29 5 1 -0.61 0.00 31 5 1 -1.09 0.00 -32 6 1 -0.38 0.00 -30 6 1 0.50 0.00 -28 6 1 1.74 0.00 -26 6 1 3.53 0.00 -24 6 1 4.06 0.00 -22 6 1 2.71 0.00 -20 6 1 -1.31 0.00 -18 6 1 -7.26 0.00 -16 6 1 -14.47 0.00 -14 6 1 -20.93 0.00 -12 6 1 -25.52 0.00 -10 6 1 -25.31 0.00 -8 6 1 -20.30 0.00 -6 6 1 -11.70 0.00 -4 6 1 -1.73 0.00 -2 6 1 4.69 0.00 0 6 1 6.43 0.00 2 6 1 1.64 0.00 4 6 1 -7.00 0.00 6 6 1 -16.76 0.00 8 6 1 -24.82 0.00 10 6 1 -28.30 0.00 12 6 1 -27.38 0.00 14 6 1 -22.17 0.00 16 6 1 -15.82 0.00 18 6 1 -9.36 0.00 20 6 1 -4.93 0.00 22 6 1 -1.74 0.00 24 6 1 -1.31 0.00 26 6 1 -0.63 0.00 28 6 1 -1.17 0.00 30 6 1 -0.97 0.00 -31 7 1 -0.44 0.00 -29 7 1 -0.39 0.00 -27 7 1 0.86 0.00 -25 7 1 3.25 0.00 -23 7 1 4.27 0.00 -21 7 1 3.27 0.00 -19 7 1 -1.67 0.00 -17 7 1 -8.91 0.00 -15 7 1 -17.94 0.00 -13 7 1 -26.07 0.00 -11 7 1 -30.18 0.00 -9 7 1 -26.35 0.00 -7 7 1 -16.94 0.00 -5 7 1 -3.57 0.00 -3 7 1 6.80 0.00 -1 7 1 11.08 0.00 1 7 1 8.33 0.00 3 7 1 -2.07 0.00 5 7 1 -14.32 0.00 7 7 1 -25.97 0.00 9 7 1 -31.50 0.00 11 7 1 -30.33 0.00 13 7 1 -24.42 0.00 15 7 1 -16.87 0.00 17 7 1 -10.18 0.00 19 7 1 -5.47 0.00 21 7 1 -2.62 0.00 23 7 1 -2.01 0.00 25 7 1 -2.28 0.00 27 7 1 -1.55 0.00 29 7 1 -1.17 0.00 -28 8 1 -1.94 0.00 -26 8 1 0.10 0.00 -24 8 1 2.21 0.00 -22 8 1 4.49 0.00 -20 8 1 3.87 0.00 -18 8 1 0.20 0.00 -16 8 1 -6.47 0.00 -14 8 1 -14.37 0.00 -12 8 1 -20.68 0.00 -10 8 1 -20.74 0.00 -8 8 1 -14.78 0.00 -6 8 1 -4.74 0.00 -4 8 1 6.42 0.00 -2 8 1 12.03 0.00 0 8 1 13.28 0.00 2 8 1 6.85 0.00 4 8 1 -3.24 0.00 6 8 1 -13.30 0.00 8 8 1 -20.70 0.00 10 8 1 -21.20 0.00 12 8 1 -17.38 0.00 14 8 1 -11.00 0.00 16 8 1 -5.77 0.00 18 8 1 -2.26 0.00 20 8 1 -1.34 0.00 22 8 1 -0.83 0.00 24 8 1 -2.23 0.00 26 8 1 -1.82 0.00 28 8 1 -1.33 0.00 -27 9 1 -1.38 0.00 -25 9 1 -0.07 0.00 -23 9 1 1.73 0.00 -21 9 1 4.71 0.00 -19 9 1 5.33 0.00 -17 9 1 3.92 0.00 -15 9 1 -0.59 0.00 -13 9 1 -5.63 0.00 -11 9 1 -8.16 0.00 -9 9 1 -6.30 0.00 -7 9 1 -2.24 0.00 -5 9 1 4.63 0.00 -3 9 1 9.94 0.00 -1 9 1 12.35 0.00 1 9 1 11.75 0.00 3 9 1 5.94 0.00 5 9 1 0.77 0.00 7 9 1 -4.55 0.00 9 9 1 -6.60 0.00 11 9 1 -5.01 0.00 13 9 1 -1.54 0.00 15 9 1 2.09 0.00 17 9 1 3.74 0.00 19 9 1 2.87 0.00 21 9 1 1.53 0.00 23 9 1 0.29 0.00 25 9 1 -0.81 0.00 -24 10 1 -0.49 0.00 -22 10 1 1.77 0.00 -20 10 1 4.54 0.00 -18 10 1 6.89 0.00 -16 10 1 7.18 0.00 -14 10 1 5.27 0.00 -12 10 1 3.28 0.00 -10 10 1 3.13 0.00 -8 10 1 3.64 0.00 -6 10 1 4.92 0.00 -4 10 1 7.69 0.00 -2 10 1 8.49 0.00 0 10 1 9.95 0.00 2 10 1 8.61 0.00 4 10 1 7.12 0.00 6 10 1 6.63 0.00 8 10 1 5.27 0.00 10 10 1 5.64 0.00 12 10 1 6.32 0.00 14 10 1 7.58 0.00 16 10 1 7.57 0.00 18 10 1 6.04 0.00 20 10 1 3.11 0.00 22 10 1 2.12 0.00 -21 11 1 1.45 0.00 -19 11 1 3.24 0.00 -17 11 1 6.09 0.00 -15 11 1 7.40 0.00 -13 11 1 8.18 0.00 -11 11 1 8.74 0.00 -9 11 1 8.96 0.00 -7 11 1 7.27 0.00 -5 11 1 6.02 0.00 -3 11 1 4.19 0.00 -1 11 1 3.17 0.00 1 11 1 4.58 0.00 3 11 1 5.51 0.00 5 11 1 8.87 0.00 7 11 1 10.20 0.00 9 11 1 10.20 0.00 11 11 1 9.44 0.00 13 11 1 8.26 0.00 15 11 1 6.98 0.00 17 11 1 5.38 0.00 19 11 1 3.04 0.00 21 11 1 1.71 0.00 -18 12 1 1.19 0.00 -16 12 1 3.45 0.00 -14 12 1 5.85 0.00 -12 12 1 8.14 0.00 -10 12 1 9.39 0.00 -8 12 1 8.16 0.00 -6 12 1 4.47 0.00 -4 12 1 0.59 0.00 -2 12 1 -3.69 0.00 0 12 1 -3.20 0.00 2 12 1 -0.40 0.00 4 12 1 4.34 0.00 6 12 1 8.81 0.00 8 12 1 9.38 0.00 10 12 1 8.54 0.00 12 12 1 6.13 0.00 14 12 1 4.15 0.00 16 12 1 2.27 0.00 -13 13 1 3.61 0.00 -11 13 1 4.94 0.00 -9 13 1 5.18 0.00 -7 13 1 2.46 0.00 -5 13 1 -1.10 0.00 -3 13 1 -5.46 0.00 -1 13 1 -7.63 0.00 1 13 1 -5.23 0.00 3 13 1 -1.73 0.00 5 13 1 3.37 0.00 7 13 1 5.32 0.00 9 13 1 5.28 0.00 11 13 1 3.77 0.00 -2 14 1 -5.39 0.00 0 14 1 -4.89 0.00 -36 0 2 4.54 0.00 -34 0 2 7.09 0.00 -32 0 2 9.10 0.00 -30 0 2 7.83 0.00 -28 0 2 2.75 0.00 -26 0 2 -4.38 0.00 -24 0 2 -9.87 0.00 -22 0 2 -14.28 0.00 -20 0 2 -9.44 0.00 -18 0 2 2.09 0.00 -16 0 2 18.13 0.00 -14 0 2 31.85 0.00 -12 0 2 32.85 0.00 -10 0 2 14.19 0.00 -4 0 2 -145.41 0.00 0 0 2 -168.67 0.00 2 0 2 -129.82 0.00 4 0 2 -75.29 0.00 6 0 2 -33.94 0.00 8 0 2 -3.69 0.00 10 0 2 9.00 0.00 12 0 2 7.89 0.00 14 0 2 -0.52 0.00 16 0 2 -8.69 0.00 18 0 2 -14.50 0.00 20 0 2 -17.98 0.00 22 0 2 -15.98 0.00 24 0 2 -14.23 0.00 26 0 2 -9.50 0.00 28 0 2 -5.32 0.00 30 0 2 -2.03 0.00 32 0 2 -1.21 0.00 -35 1 2 4.98 0.00 -33 1 2 7.08 0.00 -31 1 2 7.47 0.00 -29 1 2 4.62 0.00 -27 1 2 -1.83 0.00 -25 1 2 -7.28 0.00 -23 1 2 -12.52 0.00 -21 1 2 -12.34 0.00 -19 1 2 -4.78 0.00 -17 1 2 7.58 0.00 -15 1 2 21.23 0.00 -13 1 2 29.69 0.00 -11 1 2 24.36 0.00 -9 1 2 -0.81 0.00 -7 1 2 -39.92 0.00 -5 1 2 -89.74 0.00 -3 1 2 -134.22 0.00 -1 1 2 -140.39 0.00 1 1 2 -129.91 0.00 3 1 2 -84.14 0.00 5 1 2 -45.37 0.00 7 1 2 -12.28 0.00 9 1 2 5.84 0.00 11 1 2 10.93 0.00 13 1 2 5.61 0.00 15 1 2 -1.89 0.00 17 1 2 -7.45 0.00 19 1 2 -12.73 0.00 21 1 2 -12.89 0.00 23 1 2 -12.01 0.00 25 1 2 -9.32 0.00 27 1 2 -5.93 0.00 29 1 2 -2.18 0.00 31 1 2 -1.11 0.00 33 1 2 0.56 0.00 -36 2 2 2.52 0.00 -34 2 2 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0.00 -29 9 18 -1.86 0.00 3 9 18 -0.98 0.00 5 9 18 -0.26 0.00 -26 10 18 -1.40 0.00 -24 10 18 -0.15 0.00 0 10 18 -1.94 0.00 2 10 18 -0.70 0.00 -21 11 18 0.38 0.00 -19 11 18 1.69 0.00 -17 11 18 0.08 0.00 -15 11 18 -0.83 0.00 -13 11 18 -2.61 0.00 -11 11 18 -3.93 0.00 -9 11 18 -3.46 0.00 -7 11 18 -1.97 0.00 -5 11 18 -1.77 0.00 -3 11 18 -1.69 0.00 -41 1 19 0.53 0.00 9 1 19 -2.93 0.00 11 1 19 -2.28 0.00 13 1 19 -1.82 0.00 -40 2 19 0.92 0.00 14 2 19 -1.54 0.00 -39 3 19 1.24 0.00 13 3 19 -1.52 0.00 -38 4 19 1.00 0.00 12 4 19 -0.28 0.00 -37 5 19 0.52 0.00 11 5 19 1.41 0.00 -36 6 19 0.39 0.00 10 6 19 1.73 0.00 -35 7 19 0.81 0.00 -33 7 19 2.53 0.00 7 7 19 -0.12 0.00 -32 8 19 1.88 0.00 4 8 19 0.09 0.00 6 8 19 -0.57 0.00 -29 9 19 -1.25 0.00 -27 9 19 -1.56 0.00 1 9 19 -0.16 0.00 3 9 19 -0.83 0.00 -26 10 19 -1.20 0.00 -24 10 19 -2.22 0.00 -22 10 19 -3.18 0.00 -4 10 19 1.18 0.00 -2 10 19 -0.51 0.00 -19 11 19 -1.85 0.00 -17 11 19 -1.76 0.00 -15 11 19 -1.37 0.00 -13 11 19 -0.97 0.00 -11 11 19 -0.49 0.00 -9 11 19 0.11 0.00 -7 11 19 0.79 0.00 -40 0 20 0.81 0.00 6 0 20 4.63 0.00 8 0 20 4.14 0.00 10 0 20 2.03 0.00 12 0 20 0.55 0.00 -41 1 20 0.20 0.00 -39 1 20 -0.20 0.00 11 1 20 -0.12 0.00 -40 2 20 0.05 0.00 12 2 20 -1.09 0.00 -39 3 20 0.46 0.00 11 3 20 -1.77 0.00 -38 4 20 0.06 0.00 10 4 20 -0.97 0.00 -37 5 20 -0.61 0.00 9 5 20 -0.42 0.00 -36 6 20 -0.17 0.00 6 6 20 -0.70 0.00 8 6 20 -0.52 0.00 -33 7 20 1.31 0.00 5 7 20 1.06 0.00 -32 8 20 -0.17 0.00 -30 8 20 0.01 0.00 2 8 20 2.65 0.00 4 8 20 1.64 0.00 -29 9 20 0.16 0.00 -27 9 20 -0.21 0.00 -25 9 20 0.14 0.00 -3 9 20 2.57 0.00 -1 9 20 1.82 0.00 1 9 20 1.95 0.00 -24 10 20 -0.30 0.00 -22 10 20 -1.13 0.00 -20 10 20 0.81 0.00 -18 10 20 0.81 0.00 -16 10 20 2.38 0.00 -12 10 20 2.95 0.00 -10 10 20 2.68 0.00 -8 10 20 2.20 0.00 -6 10 20 1.47 0.00 -4 10 20 1.58 0.00 -39 1 21 -0.34 0.00 9 1 21 1.12 0.00 11 1 21 0.31 0.00 -40 2 21 -0.46 0.00 -38 2 21 -1.14 0.00 10 2 21 1.29 0.00 -39 3 21 -0.78 0.00 9 3 21 1.52 0.00 -38 4 21 -0.77 0.00 8 4 21 0.04 0.00 -37 5 21 -0.25 0.00 -35 5 21 0.01 0.00 7 5 21 -1.17 0.00 -36 6 21 0.29 0.00 -34 6 21 -0.30 0.00 4 6 21 0.07 0.00 6 6 21 -0.69 0.00 -33 7 21 -0.95 0.00 -31 7 21 -1.54 0.00 3 7 21 0.48 0.00 -30 8 21 -0.56 0.00 -28 8 21 -0.03 0.00 0 8 21 -0.41 0.00 -27 9 21 0.23 0.00 -25 9 21 0.65 0.00 -23 9 21 1.33 0.00 -7 9 21 -1.57 0.00 -5 9 21 -0.84 0.00 -3 9 21 -0.44 0.00 -20 10 21 1.93 0.00 -18 10 21 1.28 0.00 -16 10 21 1.26 0.00 -14 10 21 1.41 0.00 -12 10 21 0.44 0.00 -10 10 21 -0.68 0.00 -8 10 21 -1.18 0.00 -40 0 22 -0.03 0.00 -38 0 22 0.27 0.00 8 0 22 -0.58 0.00 -39 1 22 -0.10 0.00 7 1 22 -0.74 0.00 9 1 22 -0.44 0.00 -38 2 22 0.20 0.00 8 2 22 -0.23 0.00 -39 3 22 -0.50 0.00 -37 3 22 -0.06 0.00 7 3 22 0.15 0.00 -38 4 22 -0.91 0.00 -36 4 22 -1.47 0.00 6 4 22 0.04 0.00 -35 5 22 -2.53 0.00 5 5 22 0.11 0.00 -34 6 22 -1.55 0.00 -32 6 22 -2.19 0.00 2 6 22 -0.13 0.00 4 6 22 0.34 0.00 -31 7 22 0.72 0.00 -1 7 22 -1.15 0.00 1 7 22 -0.69 0.00 -28 8 22 2.09 0.00 -26 8 22 2.49 0.00 -4 8 22 0.01 0.00 -2 8 22 -1.31 0.00 -25 9 22 1.94 0.00 -23 9 22 1.22 0.00 -21 9 22 0.94 0.00 -19 9 22 -0.99 0.00 -17 9 22 -1.01 0.00 -15 9 22 -1.09 0.00 -13 9 22 -0.82 0.00 -11 9 22 -0.46 0.00 -9 9 22 -0.33 0.00 -7 9 22 -0.59 0.00 -39 1 23 -0.47 0.00 -37 1 23 0.01 0.00 5 1 23 0.24 0.00 -38 2 23 -0.33 0.00 4 2 23 -0.46 0.00 6 2 23 0.10 0.00 -37 3 23 0.37 0.00 5 3 23 -0.69 0.00 -36 4 23 -0.10 0.00 2 4 23 -0.20 0.00 4 4 23 0.11 0.00 -35 5 23 -1.36 0.00 -33 5 23 -1.34 0.00 1 5 23 0.00 0.00 3 5 23 0.70 0.00 -32 6 23 -0.95 0.00 0 6 23 -0.47 0.00 -31 7 23 0.23 0.00 -29 7 23 0.01 0.00 -5 7 23 0.76 0.00 -3 7 23 0.65 0.00 -1 7 23 -0.43 0.00 -28 8 23 -0.33 0.00 -26 8 23 -0.70 0.00 -24 8 23 -2.61 0.00 -22 8 23 -3.08 0.00 -10 8 23 -0.66 0.00 -8 8 23 -0.02 0.00 -6 8 23 0.57 0.00 -21 9 23 -0.91 0.00 -19 9 23 -1.20 0.00 -17 9 23 -1.18 0.00 -15 9 23 -1.25 0.00 -13 9 23 -1.30 0.00 -11 9 23 -0.40 0.00 -38 0 24 0.18 0.00 -36 0 24 -0.99 0.00 4 0 24 -0.66 0.00 -37 1 24 -0.02 0.00 3 1 24 -0.71 0.00 -36 2 24 -0.32 0.00 2 2 24 -0.52 0.00 4 2 24 0.10 0.00 -37 3 24 0.60 0.00 -35 3 24 0.47 0.00 1 3 24 -0.75 0.00 3 3 24 0.38 0.00 -36 4 24 1.32 0.00 -34 4 24 1.82 0.00 0 4 24 -0.64 0.00 2 4 24 0.07 0.00 -33 5 24 2.21 0.00 -1 5 24 0.19 0.00 -32 6 24 1.24 0.00 -30 6 24 2.52 0.00 -4 6 24 -0.14 0.00 -2 6 24 0.42 0.00 -29 7 24 -0.22 0.00 -27 7 24 -0.43 0.00 -25 7 24 -0.46 0.00 -9 7 24 -1.13 0.00 -7 7 24 -1.09 0.00 -5 7 24 0.00 0.00 -24 8 24 -1.83 0.00 -22 8 24 -0.82 0.00 -20 8 24 -0.08 0.00 -18 8 24 0.78 0.00 -16 8 24 0.28 0.00 -14 8 24 0.10 0.00 -12 8 24 -0.18 0.00 -10 8 24 -0.24 0.00 -37 1 25 0.28 0.00 -35 1 25 -0.22 0.00 1 1 25 0.03 0.00 -36 2 25 -0.53 0.00 -34 2 25 -1.73 0.00 0 2 25 0.07 0.00 -35 3 25 -0.94 0.00 -33 3 25 -2.10 0.00 -1 3 25 0.04 0.00 -34 4 25 0.01 0.00 -32 4 25 -0.52 0.00 -4 4 25 -0.29 0.00 -2 4 25 0.30 0.00 -33 5 25 0.49 0.00 -31 5 25 0.35 0.00 -29 5 25 -0.27 0.00 -5 5 25 -0.05 0.00 -3 5 25 0.37 0.00 -30 6 25 -0.08 0.00 -28 6 25 0.77 0.00 -26 6 25 1.63 0.00 -8 6 25 1.01 0.00 -6 6 25 0.18 0.00 -27 7 25 1.48 0.00 -25 7 25 1.90 0.00 -23 7 25 3.09 0.00 -21 7 25 2.86 0.00 -19 7 25 2.44 0.00 -17 7 25 2.78 0.00 -15 7 25 2.63 0.00 -13 7 25 2.76 0.00 -11 7 25 2.31 0.00 -9 7 25 1.23 0.00 -36 0 26 -0.92 0.00 -34 0 26 0.47 0.00 -2 0 26 3.53 0.00 -35 1 26 -0.01 0.00 -33 1 26 1.96 0.00 -3 1 26 3.74 0.00 -1 1 26 2.24 0.00 -34 2 26 0.64 0.00 -32 2 26 2.12 0.00 -4 2 26 2.51 0.00 -2 2 26 2.12 0.00 -33 3 26 -0.10 0.00 -31 3 26 0.26 0.00 -5 3 26 0.31 0.00 -3 3 26 1.16 0.00 -32 4 26 -1.19 0.00 -30 4 26 -2.39 0.00 -6 4 26 -0.46 0.00 -4 4 26 -0.64 0.00 -31 5 26 -1.67 0.00 -29 5 26 -3.41 0.00 -27 5 26 -3.94 0.00 -11 5 26 1.52 0.00 -9 5 26 0.38 0.00 -7 5 26 0.25 0.00 -26 6 26 -1.12 0.00 -24 6 26 -2.19 0.00 -22 6 26 -2.87 0.00 -20 6 26 -2.39 0.00 -18 6 26 -2.03 0.00 -16 6 26 -0.48 0.00 -14 6 26 -0.06 0.00 -12 6 26 0.73 0.00 -10 6 26 0.41 0.00 -21 7 26 -0.70 0.00 -19 7 26 -0.70 0.00 -17 7 26 -0.51 0.00 -15 7 26 -0.05 0.00 -33 1 27 -0.25 0.00 -31 1 27 0.73 0.00 -7 1 27 0.94 0.00 -5 1 27 0.61 0.00 -32 2 27 0.33 0.00 -30 2 27 1.93 0.00 -8 2 27 2.00 0.00 -6 2 27 1.16 0.00 -31 3 27 0.76 0.00 -29 3 27 2.09 0.00 -9 3 27 2.46 0.00 -7 3 27 1.62 0.00 -30 4 27 0.59 0.00 -28 4 27 1.13 0.00 -26 4 27 0.24 0.00 -12 4 27 0.37 0.00 -10 4 27 0.91 0.00 -8 4 27 0.73 0.00 -27 5 27 0.08 0.00 -25 5 27 -0.09 0.00 -23 5 27 -0.69 0.00 -21 5 27 -1.85 0.00 -19 5 27 -1.87 0.00 -17 5 27 -2.44 0.00 -15 5 27 -2.38 0.00 -13 5 27 -1.79 0.00 -11 5 27 -1.04 0.00 -22 6 27 -1.11 0.00 -20 6 27 -1.33 0.00 -18 6 27 -1.42 0.00 -16 6 27 -1.89 0.00 -32 0 28 -2.40 0.00 -30 0 28 -3.99 0.00 -28 0 28 -3.75 0.00 -12 0 28 1.61 0.00 -10 0 28 0.43 0.00 -8 0 28 -1.04 0.00 -31 1 28 -2.19 0.00 -29 1 28 -2.77 0.00 -27 1 28 -2.82 0.00 -13 1 28 2.47 0.00 -11 1 28 1.27 0.00 -9 1 28 0.30 0.00 -30 2 28 -0.74 0.00 -28 2 28 -0.39 0.00 -26 2 28 -1.02 0.00 -24 2 28 -1.47 0.00 -14 2 28 2.51 0.00 -12 2 28 2.22 0.00 -10 2 28 1.28 0.00 -29 3 28 0.37 0.00 -27 3 28 1.51 0.00 -25 3 28 1.13 0.00 -23 3 28 2.29 0.00 -21 3 28 2.84 0.00 -19 3 28 2.38 0.00 -17 3 28 2.82 0.00 -15 3 28 1.81 0.00 -13 3 28 1.98 0.00 -11 3 28 1.24 0.00 -26 4 28 2.05 0.00 -24 4 28 2.31 0.00 -22 4 28 3.57 0.00 -20 4 28 2.49 0.00 -18 4 28 2.07 0.00 -16 4 28 1.09 0.00 -14 4 28 0.34 0.00 -27 1 29 -1.57 0.00 -25 1 29 -1.20 0.00 -23 1 29 -0.91 0.00 -21 1 29 -0.53 0.00 -19 1 29 -0.65 0.00 -17 1 29 -0.70 0.00 -15 1 29 -0.58 0.00 -13 1 29 -0.15 0.00 -26 2 29 -1.30 0.00 -24 2 29 -1.07 0.00 -22 2 29 -0.75 0.00 -20 2 29 -0.69 0.00 -18 2 29 -1.06 0.00 -16 2 29 -1.11 0.00 -14 2 29 -0.90 0.00 -23 3 29 -0.18 0.00 -21 3 29 0.00 0.00 -19 3 29 -0.28 0.00 -17 3 29 -0.50 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 130720) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material ; _platon_squeeze_void_probe_radius 1.20 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N5 N 0.30950(6) 0.10235(16) 0.56893(9) 0.0284(4) Uani 1 1 d . . . . . N3 N 0.18749(6) 0.02312(16) 0.47691(9) 0.0334(4) Uani 1 1 d . . . . . N4 N 0.27636(6) -0.05988(17) 0.49015(9) 0.0309(4) Uani 1 1 d . . . . . N6 N 0.38034(6) 0.70492(17) 0.86481(9) 0.0349(4) Uani 1 1 d . . . . . N2 N 0.23328(7) -0.30569(19) 0.38735(10) 0.0436(5) Uani 1 1 d . . . . . C14 C 0.35914(7) 0.0844(2) 0.59096(10) 0.0277(5) Uani 1 1 d . . . . . C9 C 0.24067(7) 0.17349(19) 0.56283(10) 0.0270(5) Uani 1 1 d . . . . . C13 C 0.31427(7) 0.27606(19) 0.64129(10) 0.0271(5) Uani 1 1 d . . . . . H13 H 0.347777 0.285269 0.661031 0.032 Uiso 1 1 calc R U . . . C7 C 0.27280(7) 0.0326(2) 0.52381(10) 0.0282(5) Uani 1 1 d . . . . . C12 C 0.28805(7) 0.35084(19) 0.65989(10) 0.0267(5) Uani 1 1 d . . . . . C10 C 0.21466(7) 0.24802(19) 0.58187(11) 0.0303(5) Uani 1 1 d . . . . . H10 H 0.181154 0.238794 0.562179 0.036 Uiso 1 1 calc R U . . . C8 C 0.29046(7) 0.18869(19) 0.59370(10) 0.0268(5) Uani 1 1 d . . . . . C37 C 0.37721(7) 0.9008(2) 0.90747(11) 0.0286(5) Uani 1 1 d . . . . . H37 H 0.392160 0.869476 0.952079 0.034 Uiso 1 1 calc R U . . . C11 C 0.23817(7) 0.3343(2) 0.62923(11) 0.0295(5) Uani 1 1 d . . . . . H11 H 0.220428 0.384935 0.642024 0.035 Uiso 1 1 calc R U . . . C6 C 0.22912(7) 0.0745(2) 0.51810(11) 0.0286(5) Uani 1 1 d . . . . . C19 C 0.37945(7) -0.0246(2) 0.61691(10) 0.0311(5) Uani 1 1 d . . . . . H19 H 0.361107 -0.085718 0.621911 0.037 Uiso 1 1 calc R U . . . C29 C 0.28655(7) 0.5405(2) 0.71740(11) 0.0299(5) Uani 1 1 d . . . . . H29 H 0.253531 0.547903 0.685764 0.036 Uiso 1 1 calc R U . . . C15 C 0.38581(7) 0.1748(2) 0.58481(11) 0.0314(5) Uani 1 1 d . . . . . H15 H 0.371825 0.250228 0.567392 0.038 Uiso 1 1 calc R U . . . C36 C 0.36831(7) 0.8270(2) 0.85441(11) 0.0300(5) Uani 1 1 d . . . . . C24 C 0.31171(7) 0.44357(19) 0.71204(11) 0.0286(5) Uani 1 1 d . . . . . C17 C 0.45452(8) 0.0438(2) 0.62943(10) 0.0336(5) Uani 1 1 d . . . . . C18 C 0.42677(8) -0.0449(2) 0.63576(10) 0.0340(5) Uani 1 1 d . . . . . H18 H 0.440520 -0.120543 0.653269 0.041 Uiso 1 1 calc R U . . . C2 C 0.19083(8) -0.0709(2) 0.44257(11) 0.0332(5) Uani 1 1 d . . . . . C16 C 0.43320(7) 0.1539(2) 0.60438(11) 0.0334(5) Uani 1 1 d . . . . . H16 H 0.451604 0.216267 0.600614 0.040 Uiso 1 1 calc R U . . . C38 C 0.36449(7) 1.0230(2) 0.89691(11) 0.0293(5) Uani 1 1 d . . . . . C28 C 0.30815(7) 0.6255(2) 0.76705(11) 0.0324(5) Uani 1 1 d . . . . . H28 H 0.289802 0.689333 0.769523 0.039 Uiso 1 1 calc R U . . . C4 C 0.23400(8) -0.1115(2) 0.44951(11) 0.0312(5) Uani 1 1 d . . . . . C5 C 0.23451(8) -0.2186(2) 0.41419(11) 0.0336(5) Uani 1 1 d . . . . . C43 C 0.34181(8) 1.0698(2) 0.82995(11) 0.0336(5) Uani 1 1 d . . . . . C27 C 0.35655(8) 0.6188(2) 0.81361(11) 0.0317(5) Uani 1 1 d . . . . . C25 C 0.36019(8) 0.4370(2) 0.76000(11) 0.0356(5) Uani 1 1 d . . . . . H25 H 0.378435 0.371937 0.758473 0.043 Uiso 1 1 calc R U . . . C30 C 0.41514(8) 0.6629(2) 0.93047(11) 0.0359(5) Uani 1 1 d . . . . . C45 C 0.34724(8) 0.8751(2) 0.78808(11) 0.0346(5) Uani 1 1 d . . . . . H45 H 0.342243 0.825523 0.751338 0.042 Uiso 1 1 calc R U . . . C26 C 0.38219(8) 0.5225(2) 0.80947(12) 0.0383(6) Uani 1 1 d . . . . . H26 H 0.415231 0.515669 0.841113 0.046 Uiso 1 1 calc R U . . . C44 C 0.33413(8) 0.9919(2) 0.77668(12) 0.0378(6) Uani 1 1 d . . . . . H44 H 0.319447 1.021771 0.731767 0.045 Uiso 1 1 calc R U . . . C31 C 0.46219(8) 0.7013(2) 0.95991(13) 0.0433(6) Uani 1 1 d . . . . . H31 H 0.471446 0.756295 0.936851 0.052 Uiso 1 1 calc R U . . . N1 N 0.11220(8) -0.1786(2) 0.36201(15) 0.0741(8) Uani 1 1 d . . . . . C1 C 0.14670(9) -0.1304(2) 0.39737(14) 0.0463(6) Uani 1 1 d . . . . . C39 C 0.37238(9) 1.0999(2) 0.95031(12) 0.0400(6) Uani 1 1 d . . . . . H39 H 0.387466 1.070141 0.995266 0.048 Uiso 1 1 calc R U . . . C20 C 0.50626(8) 0.0223(3) 0.64634(12) 0.0429(6) Uani 1 1 d . . . . . C35 C 0.40206(8) 0.5815(2) 0.96430(12) 0.0404(6) Uani 1 1 d . . . . . H35 H 0.370088 0.554018 0.943972 0.048 Uiso 1 1 calc R U . . . C42 C 0.32773(9) 1.1905(2) 0.81946(13) 0.0434(6) Uani 1 1 d . . . . . H42 H 0.312391 1.221915 0.774857 0.052 Uiso 1 1 calc R U . . . C22 C 0.50704(9) 0.0252(3) 0.57918(12) 0.0481(7) Uani 1 1 d . . . . . H22A H 0.485906 -0.036867 0.548944 0.072 Uiso 1 1 calc R U . . . H22B H 0.539590 0.011074 0.588134 0.072 Uiso 1 1 calc R U . . . H22C H 0.496112 0.103242 0.557772 0.072 Uiso 1 1 calc R U . . . C40 C 0.35868(10) 1.2169(2) 0.93854(14) 0.0498(7) Uani 1 1 d . . . . . H40 H 0.364662 1.267545 0.975334 0.060 Uiso 1 1 calc R U . . . C21 C 0.53905(8) 0.1197(3) 0.69344(13) 0.0548(8) Uani 1 1 d . . . . . H21A H 0.527875 0.197618 0.672001 0.082 Uiso 1 1 calc R U . . . H21B H 0.571613 0.106225 0.702301 0.082 Uiso 1 1 calc R U . . . H21C H 0.538641 0.117593 0.736183 0.082 Uiso 1 1 calc R U . . . C32 C 0.49551(9) 0.6587(3) 1.02321(14) 0.0544(8) Uani 1 1 d . . . . . H32 H 0.527698 0.684384 1.043333 0.065 Uiso 1 1 calc R U . . . C34 C 0.43539(10) 0.5405(3) 1.02724(14) 0.0531(7) Uani 1 1 d . . . . . H34 H 0.426325 0.485394 1.050459 0.064 Uiso 1 1 calc R U . . . C23 C 0.52473(9) -0.1000(3) 0.67924(13) 0.0518(7) Uani 1 1 d . . . . . H23A H 0.523229 -0.105193 0.721116 0.078 Uiso 1 1 calc R U . . . H23B H 0.557790 -0.110013 0.689566 0.078 Uiso 1 1 calc R U . . . H23C H 0.504935 -0.162740 0.648041 0.078 Uiso 1 1 calc R U . . . C41 C 0.33571(10) 1.2626(2) 0.87201(14) 0.0516(7) Uani 1 1 d . . . . . H41 H 0.325884 1.343534 0.864014 0.062 Uiso 1 1 calc R U . . . C33 C 0.48231(10) 0.5798(3) 1.05689(14) 0.0583(8) Uani 1 1 d . . . . . H33 H 0.505210 0.551903 1.100473 0.070 Uiso 1 1 calc R U . . . 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 N5 0.0263(9) 0.0310(10) 0.0313(10) -0.0054(8) 0.0168(8) -0.0011(8) N3 0.0305(10) 0.0302(11) 0.0337(10) 0.0002(9) 0.0115(9) -0.0022(8) N4 0.0340(10) 0.0328(11) 0.0275(10) -0.0026(8) 0.0165(9) -0.0025(8) N6 0.0337(10) 0.0334(11) 0.0315(10) -0.0059(9) 0.0117(9) -0.0005(9) N2 0.0544(13) 0.0396(13) 0.0379(12) -0.0057(10) 0.0238(11) -0.0046(10) C14 0.0231(10) 0.0364(13) 0.0253(11) -0.0046(10) 0.0133(9) 0.0011(9) C9 0.0258(11) 0.0280(12) 0.0273(11) 0.0004(9) 0.0133(9) -0.0019(9) C13 0.0225(10) 0.0325(12) 0.0281(11) -0.0003(10) 0.0140(9) -0.0004(9) C7 0.0298(11) 0.0291(12) 0.0264(11) -0.0015(10) 0.0144(10) -0.0018(9) C12 0.0264(11) 0.0275(12) 0.0277(11) 0.0013(9) 0.0147(10) 0.0006(9) C10 0.0227(11) 0.0322(13) 0.0352(12) -0.0005(10) 0.0136(10) -0.0006(9) C8 0.0267(11) 0.0299(12) 0.0273(11) 0.0004(9) 0.0160(10) 0.0011(9) C37 0.0245(11) 0.0345(13) 0.0292(11) -0.0013(10) 0.0151(10) -0.0060(9) C11 0.0268(11) 0.0311(13) 0.0335(12) -0.0006(10) 0.0171(10) 0.0019(9) C6 0.0270(11) 0.0293(12) 0.0295(11) 0.0032(10) 0.0141(10) 0.0001(9) C19 0.0327(12) 0.0357(13) 0.0267(11) -0.0018(10) 0.0161(10) 0.0012(10) C29 0.0250(11) 0.0330(13) 0.0322(12) -0.0014(10) 0.0145(10) 0.0002(9) C15 0.0307(11) 0.0350(13) 0.0320(12) -0.0013(10) 0.0182(10) 0.0022(10) C36 0.0265(11) 0.0314(13) 0.0358(12) -0.0042(10) 0.0184(10) -0.0043(9) C24 0.0289(11) 0.0302(12) 0.0303(12) -0.0014(10) 0.0175(10) -0.0014(9) C17 0.0319(12) 0.0493(15) 0.0252(11) 0.0000(10) 0.0183(10) 0.0050(11) C18 0.0342(12) 0.0444(15) 0.0248(11) 0.0017(10) 0.0156(10) 0.0086(11) C2 0.0330(12) 0.0295(13) 0.0303(12) 0.0015(10) 0.0106(10) -0.0011(10) C16 0.0289(11) 0.0435(15) 0.0320(12) -0.0013(11) 0.0184(10) -0.0011(10) C38 0.0261(11) 0.0326(13) 0.0348(12) -0.0034(10) 0.0194(10) -0.0058(9) C28 0.0308(12) 0.0313(13) 0.0368(13) -0.0046(10) 0.0180(11) 0.0015(10) C4 0.0365(13) 0.0289(13) 0.0251(11) 0.0011(10) 0.0129(10) -0.0025(10) C5 0.0386(13) 0.0337(14) 0.0269(12) -0.0006(11) 0.0149(11) -0.0035(11) C43 0.0329(12) 0.0336(13) 0.0382(13) 0.0024(11) 0.0207(11) -0.0058(10) C27 0.0331(12) 0.0306(13) 0.0331(12) -0.0051(10) 0.0178(11) -0.0039(10) C25 0.0300(12) 0.0364(14) 0.0409(14) -0.0076(11) 0.0180(11) 0.0017(10) C30 0.0328(12) 0.0361(14) 0.0339(13) -0.0081(11) 0.0127(11) 0.0034(10) C45 0.0369(12) 0.0356(14) 0.0332(12) -0.0057(11) 0.0188(11) -0.0077(10) C26 0.0255(12) 0.0429(15) 0.0399(14) -0.0101(11) 0.0114(11) -0.0011(10) C44 0.0402(13) 0.0429(15) 0.0306(12) 0.0000(11) 0.0177(11) -0.0089(11) C31 0.0354(13) 0.0465(16) 0.0467(15) -0.0125(12) 0.0194(12) 0.0026(11) N1 0.0459(14) 0.0521(16) 0.091(2) -0.0176(15) 0.0090(14) -0.0094(12) C1 0.0376(14) 0.0354(15) 0.0529(16) -0.0059(13) 0.0125(13) -0.0017(12) C39 0.0484(14) 0.0402(15) 0.0378(13) 0.0005(11) 0.0263(12) -0.0019(12) C20 0.0288(12) 0.0731(19) 0.0318(13) 0.0066(13) 0.0188(11) 0.0127(12) C35 0.0358(13) 0.0423(15) 0.0378(14) -0.0001(12) 0.0143(11) 0.0067(11) C42 0.0519(15) 0.0388(15) 0.0433(15) 0.0064(12) 0.0264(13) -0.0029(12) C22 0.0399(14) 0.078(2) 0.0388(14) 0.0141(13) 0.0287(12) 0.0198(13) C40 0.0707(18) 0.0391(16) 0.0501(16) -0.0034(13) 0.0379(15) 0.0008(14) C21 0.0269(13) 0.092(2) 0.0448(15) -0.0031(15) 0.0174(12) 0.0016(14) C32 0.0348(14) 0.071(2) 0.0478(17) -0.0141(15) 0.0131(13) 0.0133(13) C34 0.0566(18) 0.0521(18) 0.0493(17) 0.0043(14) 0.0253(15) 0.0167(14) C23 0.0399(14) 0.083(2) 0.0411(14) 0.0188(14) 0.0264(12) 0.0261(14) C41 0.0714(19) 0.0348(15) 0.0589(17) 0.0063(13) 0.0401(15) 0.0044(13) C33 0.0522(17) 0.070(2) 0.0412(15) -0.0007(15) 0.0141(14) 0.0267(15) 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' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 4 0 0 179.78 8.8 4 0 0 164.28 9.6 -4 0 0 166.18 9 -6 0 0 2622.94 109.29 -6 0 0 2907.51 109.09 6 0 0 2881.81 109.19 -6 0 0 2792.52 110.89 6 0 0 2673.53 110.49 -8 0 0 3153.48 125.69 -8 0 0 3175.38 127.39 -8 0 0 3270.57 124.79 8 0 0 3154.08 124.69 8 0 0 3041.5 126.79 -10 0 0 34.7 4.7 10 0 0 24.7 5.7 -10 0 0 34.4 6 10 0 0 33.9 5.4 -10 0 0 37.9 7.1 -12 0 0 1264.27 54.19 12 0 0 1081.99 70.39 12 0 0 1249.47 53.89 -12 0 0 1322.77 58.69 -12 0 0 1234.78 55.39 -14 0 0 187.98 15.1 14 0 0 179.78 13.3 14 0 0 208.08 16.3 -14 0 0 188.48 13.8 -14 0 0 217.38 34.5 -16 0 0 522.45 31.7 -16 0 0 409.66 25.1 16 0 0 442.76 28.4 16 0 0 486.05 25.8 -16 0 0 458.95 27.2 -18 0 0 11.6 6.3 18 0 0 4.8 4.7 -18 0 0 13.9 4.7 18 0 0 10.7 3.9 -18 0 0 12.9 5 -20 0 0 111.69 15 20 0 0 91.29 12.5 20 0 0 95.59 10.1 -20 0 0 87.09 11.4 -20 0 0 75.29 13.2 -22 0 0 306.97 26.7 22 0 0 272.37 23.8 -22 0 0 273.97 22.4 -22 0 0 245.78 20.1 22 0 0 288.27 20.3 24 0 0 22.5 7.1 24 0 0 26 8.5 -24 0 0 12.7 8.1 -24 0 0 30.3 10.8 -24 0 0 30.3 8.1 26 0 0 395.16 27 -26 0 0 462.15 36.7 -26 0 0 378.66 28.1 -26 0 0 414.16 30.7 28 0 0 2.3 5.1 -28 0 0 1.5 4.8 -28 0 0 3.3 6.4 -28 0 0 -7.3 4.5 -30 0 0 0.1 4.2 -30 0 0 -4.1 5.7 30 0 0 1.6 5.9 -32 0 0 -5.7 5.8 -32 0 0 -8.5 7.2 32 0 0 18.4 7.6 -34 0 0 -0.2 6.1 34 0 0 1.4 7.6 -34 0 0 -7.1 10.2 -1 -1 0 11.3 1.3 1 -1 0 12.3 2 3 -1 0 83.79 6 3 -1 0 84.29 6 3 -1 0 86.09 5.9 -3 -1 0 84.69 5.7 3 1 0 87.39 5.9 -3 1 0 87.49 6.2 -3 1 0 81.79 6 -3 1 0 83.39 5.9 -5 -1 0 495.85 22.9 5 -1 0 438.56 22.4 5 -1 0 490.75 21.9 -5 -1 0 479.05 21.6 5 -1 0 464.75 22.3 5 1 0 482.65 22.4 -5 1 0 478.45 23 -5 1 0 482.45 22.1 5 1 0 474.05 21.5 -5 1 0 444.86 22.2 7 -1 0 1072.49 44.8 7 -1 0 1066.79 46.3 -7 -1 0 1120.09 45.1 7 -1 0 997.9 46.2 -7 -1 0 1116.29 47.1 -7 1 0 1109.49 45.7 -7 1 0 1059.39 47 -7 1 0 989 45.8 7 1 0 1026.8 44.5 7 1 0 1039.5 46.3 9 -1 0 84.99 7.2 9 -1 0 72.99 7.9 -9 -1 0 98.89 7.9 -9 -1 0 85.89 8.6 9 -1 0 89.79 8.2 -9 1 0 91.89 8.6 9 1 0 82.39 7.1 -9 1 0 76.59 7.5 -9 1 0 83.69 9.1 9 1 0 94.79 8.8 -11 -1 0 669.53 32.2 -11 -1 0 757.22 36.3 11 -1 0 665.03 34.8 11 -1 0 715.43 32.5 11 -1 0 676.13 33.8 -11 -1 0 670.53 32.8 -11 1 0 660.43 33.9 -11 1 0 721.83 36.7 11 1 0 684.83 32.1 -11 1 0 634.54 32.5 11 1 0 658.83 34.4 13 -1 0 375.16 23.4 -13 -1 0 345.67 20.9 -13 -1 0 399.86 24.6 -13 -1 0 367.66 21.1 13 -1 0 355.26 20.6 13 1 0 349.17 20 13 1 0 355.66 22.7 -13 1 0 368.86 24.6 -13 1 0 354.36 32.4 -13 1 0 332.27 20.6 -15 -1 0 1.9 3.2 -15 -1 0 -2.4 2.6 15 -1 0 -1.5 2.4 15 -1 0 -0.8 2.5 -15 -1 0 0.7 2.4 -15 1 0 -0.6 2.8 15 1 0 -0.4 2.3 -15 1 0 0.1 3.2 -15 1 0 -2.6 2.3 15 1 0 2.2 2.4 -17 -1 0 68.19 12.6 17 -1 0 66.09 11.3 -17 -1 0 65.79 8.7 17 -1 0 62.09 11.3 -17 -1 0 53.79 8.9 -17 1 0 48.1 10.8 -17 1 0 52.49 9.9 -17 1 0 52.69 8.9 17 1 0 53.79 10.2 17 1 0 61.59 7.9 -19 -1 0 5.8 3.8 19 -1 0 3 3.6 -19 -1 0 3.9 3.7 -19 -1 0 -2.2 4 19 -1 0 6 4.1 -19 1 0 -2.6 4 19 1 0 4.4 4.6 -19 1 0 -3.1 2.4 19 1 0 10.1 4 -19 1 0 2.5 4.3 -21 -1 0 235.68 18.8 21 -1 0 244.68 18.3 -21 -1 0 273.07 24.5 -21 -1 0 272.67 20.6 21 -1 0 259.97 34.3 21 1 0 239.78 18.1 -21 1 0 235.38 20.5 -21 1 0 196.18 18.2 21 1 0 255.07 22.1 -21 1 0 299.07 25.5 -23 -1 0 88.59 14.2 -23 -1 0 63.49 11.1 23 -1 0 62.79 12.7 -23 -1 0 96.59 17.5 23 -1 0 82.29 10.5 23 1 0 83.29 14.6 23 1 0 76.29 10.1 -23 1 0 62.99 12.4 -23 1 0 53.79 10.9 -23 1 0 72.29 15.7 -25 -1 0 44.5 10.5 -25 -1 0 44.7 12.2 -25 -1 0 41.6 9.5 25 -1 0 44.5 9.2 -25 1 0 42.2 10.2 25 1 0 33.4 9 -25 1 0 63.39 12.9 -25 1 0 37.3 12.3 -27 -1 0 9.3 6.5 27 -1 0 14.1 6.3 -27 -1 0 6.6 6.6 -27 -1 0 8.1 5.8 -27 1 0 6 6.9 -27 1 0 2.9 5.1 27 1 0 6.6 5.2 -27 1 0 0.3 6.4 -29 -1 0 -1.1 7.1 -29 -1 0 11.1 6.8 29 -1 0 14.2 6.1 -29 -1 0 17.4 6.6 -29 1 0 12.5 6.5 -29 1 0 7.5 5.6 29 1 0 -1 4.9 -31 -1 0 39 10.1 31 -1 0 31.9 9.9 -31 -1 0 47.3 13.9 -31 1 0 62.69 16.7 31 1 0 52.99 12.4 -31 1 0 44.3 11.3 33 -1 0 21.1 7.8 -33 -1 0 5.3 6.6 -33 -1 0 14.2 9.8 -33 1 0 9.5 7.9 -33 1 0 22.2 12.1 33 1 0 21.8 9.4 -35 1 0 8.7 7.8 2 -2 0 1752.22 70.69 -2 -2 0 1798.02 68.99 -2 2 0 1716.83 70.49 2 2 0 1741.63 68.69 4 -2 0 67.89 6.7 4 -2 0 68.09 6.5 -4 -2 0 75.59 7 -4 -2 0 74.99 4.8 4 -2 0 72.49 6.9 -4 2 0 61.89 6.2 -6 -2 0 663.83 29.7 6 -2 0 601.94 29.8 6 -2 0 610.94 29.9 -6 -2 0 670.73 29.9 6 -2 0 601.94 29.4 -6 2 0 634.94 30.3 -6 2 0 639.64 30.4 -6 2 0 610.04 29.6 6 2 0 575.74 29 8 -2 0 48.2 6.4 -8 -2 0 36 6.3 8 -2 0 29.7 6 -8 -2 0 29.6 5.3 8 -2 0 27.2 5.2 -8 2 0 26.2 5.8 -8 2 0 29.6 5.9 8 2 0 29.4 5.1 -8 2 0 29.2 5.8 10 -2 0 55.89 6.7 -10 -2 0 57.99 6.8 -10 -2 0 62.09 8.1 10 -2 0 54.39 8.6 10 -2 0 66.79 8.4 -10 2 0 65.29 7.9 10 2 0 55.09 6.6 -10 2 0 56.09 9.1 -10 2 0 62.09 8 -12 -2 0 12.4 4.5 12 -2 0 13.6 4.7 12 -2 0 19.1 5.9 12 -2 0 8.5 3.6 -12 -2 0 19.2 6.1 12 2 0 12 4 -12 2 0 10.4 4.5 -12 2 0 12.8 5.5 -12 2 0 14.3 4.9 14 -2 0 177.28 13 -14 -2 0 156.98 13.1 -14 -2 0 182.48 31.8 14 -2 0 154.18 14.3 14 -2 0 173.18 15.2 -14 2 0 178.68 16.4 -14 2 0 154.58 13.7 -14 2 0 170.98 14.7 14 2 0 172.38 13.2 14 2 0 163.38 14.6 16 -2 0 108.99 10.3 16 -2 0 97.29 11.6 16 -2 0 98.89 12 -16 -2 0 85.09 10.3 -16 -2 0 107.59 12.1 -16 -2 0 104.69 13.2 -16 2 0 68.29 9.9 -16 2 0 108.79 12.1 -16 2 0 116.69 14 16 2 0 107.59 10.2 16 2 0 95.89 11.3 18 -2 0 1 3.7 -18 -2 0 3.2 2.7 18 -2 0 0 3 -18 -2 0 -2.7 2.7 -18 -2 0 -2.7 3.7 18 2 0 -1.3 3 18 2 0 0.4 2.8 -18 2 0 -1.6 3.3 20 -2 0 -3.6 2.6 20 -2 0 -6.6 3 -20 -2 0 -1.1 3 -20 -2 0 -2 2.9 -20 -2 0 0 2.4 -20 2 0 -4.3 3.3 -20 2 0 1.5 4 -20 2 0 1.9 3.7 20 2 0 3.6 3.3 20 2 0 8.2 4.5 -22 -2 0 119.79 16.3 22 -2 0 87.69 13.4 -22 -2 0 95.99 11.9 22 -2 0 84.99 15.1 -22 -2 0 73.19 12 22 2 0 97.99 11.7 -22 2 0 83.89 14.1 -22 2 0 125.29 16.6 22 2 0 117.59 14.2 -22 2 0 98.59 16 -24 -2 0 21.5 7.4 24 -2 0 44.4 9.3 -24 -2 0 18.8 8.4 -24 -2 0 22.5 7.1 24 2 0 28.1 7.8 -24 2 0 34.1 9.9 -24 2 0 45.4 10.7 -24 2 0 36 11.8 24 2 0 8.3 6.1 -26 -2 0 18.6 6.8 26 -2 0 40.8 9 -26 -2 0 11.5 7.2 -26 -2 0 27 12.7 -26 2 0 34.3 12.1 26 2 0 30.9 8.2 -26 2 0 19.8 7.8 -28 -2 0 16 8.3 -28 -2 0 18.1 7.7 -28 -2 0 2.7 5 28 -2 0 14.7 7.2 -28 2 0 12.5 8.8 28 2 0 21.6 7.7 -28 2 0 17.1 7.4 -30 -2 0 -5.2 5.6 -30 -2 0 -2.1 5.6 -30 -2 0 1.4 4.5 30 -2 0 2 5 -30 2 0 -4.9 3.7 30 2 0 11.4 7.8 -30 2 0 0.4 6.5 32 -2 0 21.6 8.4 -32 -2 0 19.7 7 -32 -2 0 7.8 9.6 -32 2 0 2.4 7.9 -32 2 0 -13.2 7.3 32 2 0 10.7 7.9 -34 -2 0 102.39 16.5 -34 -2 0 107.99 38.3 34 2 0 79.29 16.2 -34 2 0 87.49 34.8 -34 2 0 119.49 24.5 1 -3 0 337.97 17.3 -1 -3 0 313.57 16.2 1 3 0 310.67 15.7 -1 3 0 317.27 16.5 -3 -3 0 280.17 13.8 3 -3 0 276.87 16 -3 3 0 244.08 15.1 3 3 0 265.67 13.2 5 -3 0 70.69 7.6 5 -3 0 60.69 6.7 5 -3 0 65.89 7.3 -5 -3 0 68.69 8.1 -5 -3 0 67.69 5.3 5 3 0 68.19 5.1 -5 3 0 69.39 7.2 7 -3 0 445.36 24.6 7 -3 0 448.56 24.5 7 -3 0 460.95 25 -7 -3 0 428.26 20.4 -7 -3 0 470.15 25.2 -7 3 0 435.56 24 -9 -3 0 488.05 26 -9 -3 0 448.46 25.2 9 -3 0 461.45 26.2 9 -3 0 463.65 25.4 -9 -3 0 456.45 21.6 9 -3 0 466.35 26 9 3 0 443.46 25.1 -9 3 0 425.36 25.7 -11 -3 0 36.1 7.8 -11 -3 0 38.2 7.3 11 -3 0 40.8 7.6 11 -3 0 38.3 7.3 11 -3 0 48.1 9.1 -11 3 0 44 8 11 3 0 42 7.7 -11 3 0 34 7.9 -11 3 0 49.8 9.4 -13 -3 0 416.86 26.2 -13 -3 0 380.46 23.7 13 -3 0 445.96 26.6 13 -3 0 382.96 25.4 13 -3 0 412.46 24.2 -13 3 0 403.96 25.3 -13 3 0 359.46 24.8 -13 3 0 434.76 27.8 13 3 0 381.66 23.6 15 -3 0 19.1 6.7 15 -3 0 25.4 7 -15 -3 0 28.7 6.7 -15 -3 0 23 7.2 15 -3 0 14.2 5.3 -15 3 0 30.8 8.2 -15 3 0 15.2 5.9 -15 3 0 20.1 6.4 17 -3 0 18.3 5.4 -17 -3 0 6.5 5 -17 -3 0 11.9 4.9 17 -3 0 16.3 5.5 17 -3 0 8.7 5.8 -17 3 0 7.2 5.3 17 3 0 11.6 4.9 -17 3 0 8 5.3 -17 3 0 6.8 5.5 19 -3 0 62.09 12 -19 -3 0 68.09 8.7 19 -3 0 52.09 9.7 -19 -3 0 52.19 10.5 19 -3 0 64.19 12.3 -19 -3 0 55.29 12.8 -19 3 0 54.49 12.4 -19 3 0 69.19 12.5 -19 3 0 57.99 11.8 19 3 0 51.19 9.8 21 -3 0 34.7 8.2 -21 -3 0 50.39 8.9 21 -3 0 55.79 11.4 -21 -3 0 50.29 11.9 -21 -3 0 34.2 8.7 21 3 0 37 8.3 -21 3 0 35.3 11.6 -21 3 0 30.3 9.5 -21 3 0 38 11.4 -23 -3 0 83.89 16.4 23 -3 0 65.29 11.7 23 -3 0 46.2 13.2 -23 -3 0 63.29 12.3 -23 -3 0 63.49 11.7 23 3 0 46.7 10.5 -23 3 0 85.49 15 -23 3 0 44.8 11.2 -23 3 0 87.59 16.9 25 -3 0 73.99 12.5 -25 -3 0 65.79 12.2 -25 -3 0 54.29 14.1 -25 -3 0 68.99 12 -25 3 0 40.3 11.9 25 3 0 58.59 11.6 -25 3 0 67.39 15.3 -27 -3 0 16.3 8.7 -27 -3 0 6.7 6 -27 -3 0 8.3 6.5 27 3 0 14.8 7.1 -27 3 0 30.5 9.8 -27 3 0 13.9 8.6 29 -3 0 7.8 5.5 -29 -3 0 3 7 -29 -3 0 -1.3 3.7 -29 3 0 0.2 5.9 29 3 0 -8.3 5.9 -29 3 0 14.6 9 -31 -3 0 6.8 14.6 31 -3 0 6.8 7.1 -31 -3 0 -8.2 4.7 -31 -3 0 -0.1 6.9 -31 3 0 -7 5.2 -31 3 0 -5.3 7.2 31 3 0 18.4 7.8 -33 -3 0 15.6 9.4 -33 -3 0 -8.2 5.1 33 3 0 7.7 8.6 -33 3 0 28.4 23.3 0 -4 0 382.36 20.2 0 4 0 346.07 18.8 -2 -4 0 196.08 12 2 -4 0 183.98 13 2 4 0 165.38 10.7 -2 4 0 186.58 12.3 -4 -4 0 3 2.2 4 -4 0 4.8 3.5 -4 4 0 4.2 2.9 4 4 0 6.6 2.1 6 -4 0 -0.6 2.3 -6 -4 0 4.1 3.9 6 -4 0 -0.5 1.7 -6 -4 0 1.6 1.9 6 -4 0 3.5 3.6 -6 4 0 4.5 2.5 6 4 0 0.8 1.6 -8 -4 0 138.09 9.4 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-0.9 5.4 9 -3 -26 1.2 9.2 -9 3 26 -8.9 4.7 9 3 -26 2.8 5.8 7 -3 -26 0.5 6.3 -7 -3 26 11.2 5.7 7 -3 -26 12.9 14.5 -7 3 26 1.9 5.7 7 3 -26 -11 5.5 28 -4 -26 23.2 10.6 -28 -4 26 1.5 8.1 28 4 -26 12.8 5.6 -28 4 26 26.7 8.5 -28 4 26 -1.5 10.3 26 -4 -26 12.8 10.1 -26 -4 26 42.9 12.9 -26 4 26 11.6 9.4 -26 4 26 18.5 7.4 26 4 -26 16.7 6.1 24 -4 -26 -2.5 6.4 -24 -4 26 22.2 10.3 24 4 -26 7.5 5.4 -24 4 26 1.2 4.8 -24 4 26 -1.1 8.7 22 -4 -26 50.39 14.7 -22 -4 26 39.2 11.6 22 4 -26 49 9.6 -22 4 26 47 12.9 20 -4 -26 6.7 8.6 -20 -4 26 5.9 8.2 -20 4 26 1.9 8.2 -20 4 26 8.6 4.5 20 4 -26 5.2 5.4 18 -4 -26 -1.6 6 -18 -4 26 -9.8 5.2 18 4 -26 -0.3 5.5 -18 4 26 -3.6 3.2 -18 4 26 -7.4 6.5 16 -4 -26 -8.9 5.6 -16 -4 26 -11.7 5.6 16 4 -26 3.1 5.4 -16 4 26 5.2 2.9 -16 4 26 4.5 3.2 -16 4 26 -6.5 6.5 14 -4 -26 -11.3 8.2 14 -4 -26 17.9 8.8 -14 -4 26 26.5 9.5 -14 4 26 9.5 3.1 -14 4 26 13.3 7.7 14 4 -26 22.4 6.9 -14 4 26 15.4 3.1 12 -4 -26 1.2 5.7 -12 -4 26 9.4 7.6 -12 4 26 2 1.9 12 4 -26 -3.5 5.5 -12 4 26 1.9 2.2 -10 -4 26 -6.3 5.1 10 -4 -26 14.1 8.1 10 -4 -26 4.9 6.9 10 4 -26 11.3 5.9 8 -4 -26 22.5 9.1 8 4 -26 2.1 6.3 -25 -5 26 8.3 9.6 25 -5 -26 9.7 9.5 -25 5 26 9 8.8 -25 5 26 4.6 7 25 5 -26 5.2 7.4 25 5 -26 -0.6 4.6 23 -5 -26 -2.4 6.8 -23 -5 26 -10.6 7.7 23 5 -26 -6.9 4.3 -23 5 26 3.5 3.8 -23 5 26 7.9 9.6 -21 -5 26 -1.5 7.2 21 -5 -26 -9.3 5.7 -21 5 26 26.5 11.2 21 5 -26 17.3 5.7 19 -5 -26 18.9 9.5 -19 -5 26 -1.5 7.3 -19 5 26 -11.8 5.8 19 5 -26 19.2 6.3 17 -5 -26 17.9 10.1 -17 -5 26 8.1 8.8 -17 5 26 3.9 6.7 15 -5 -26 12 8.9 -15 -5 26 23.4 10.6 15 5 -26 26.5 8.6 13 -5 -26 5.4 8.2 13 -5 -26 10.4 8.2 -13 -5 26 10.3 8 13 5 -26 1.8 6.1 30 0 -27 1.6 6.5 -30 0 27 -0.7 8.3 -30 0 27 4.1 8 28 0 -27 3.7 7.1 -28 0 27 5.3 7.7 -28 0 27 5.9 7.8 -26 0 27 -15 5.9 26 0 -27 2.2 6.8 24 0 -27 2 5.4 -22 0 27 3.7 6.8 22 0 -27 -6.2 4.8 20 0 -27 -3.8 5.8 -20 0 27 -8.5 5.6 18 0 -27 -2 5.9 -18 0 27 1.8 6.8 16 0 -27 -20.6 9.8 16 0 -27 -2.2 5.4 -16 0 27 4.6 5.6 14 0 -27 -2.8 5.5 -14 0 27 6.2 6 14 0 -27 27.1 10 12 0 -27 9.6 8 -10 0 27 7.3 5.2 10 0 -27 0.2 5.6 -8 0 27 -0.9 16.7 8 0 -27 0.1 6.1 -29 -1 27 14.8 10.1 29 -1 -27 12.6 9.4 -29 -1 27 11.5 8.9 29 1 -27 28.9 7.9 -29 1 27 5.2 8.9 -29 1 27 9.9 7.6 -27 -1 27 5.5 8.4 27 -1 -27 22.6 10.3 -27 1 27 6 8.3 27 1 -27 16.1 9.8 -27 1 27 17.9 9 25 -1 -27 -5.8 6.2 -25 -1 27 24.3 10.2 25 1 -27 8.8 6.1 -25 1 27 5.7 7.7 -25 1 27 0.6 5.6 -23 -1 27 3.7 7.1 23 -1 -27 9.1 7.5 23 1 -27 -0.7 5.6 -23 1 27 8.3 6.7 21 -1 -27 27.2 9.9 -21 -1 27 36.5 11.7 21 1 -27 28.1 9.3 -21 1 27 66.59 13.9 -19 -1 27 -2.4 6.7 19 -1 -27 8.5 7 -19 1 27 10.4 6.9 19 1 -27 3.6 6.6 17 -1 -27 -3.9 5.2 -17 -1 27 6.6 12.4 17 1 -27 5.4 6.2 -17 1 27 -1.3 4.9 15 -1 -27 -15.3 8.5 15 -1 -27 6.6 6.5 -15 -1 27 5 6.1 15 1 -27 29.6 10 -15 1 27 -4.4 5.6 15 1 -27 -12.1 4.5 13 -1 -27 -0.2 15.8 13 -1 -27 3 6.3 13 1 -27 -18.6 7.7 -13 1 27 -5.8 6.1 13 1 -27 4 6.3 -11 -1 27 19.4 7.4 11 -1 -27 31.3 10.4 11 -1 -27 45.1 10.3 -11 1 27 28.8 7.8 11 1 -27 19.7 8.1 -11 1 27 35.1 10.1 -9 -1 27 5 5.4 9 -1 -27 -1.8 8.3 -9 1 27 8.1 9 -9 1 27 -8.2 4.9 9 1 -27 4.1 6.5 -28 -2 27 -11.5 4.9 28 -2 -27 10.9 8 -28 2 27 -11.2 6.2 28 2 -27 4.4 6.7 26 -2 -27 25.4 9.8 -26 -2 27 20.1 10.2 26 2 -27 19.9 7.9 -26 2 27 17.4 6.9 -26 2 27 15.6 9 24 -2 -27 18.1 9.2 -24 -2 27 14.5 9 -24 2 27 -4.9 6.6 -24 2 27 9 8 22 -2 -27 -14.2 5.1 -22 -2 27 5.4 8.3 22 2 -27 1.9 6.4 -22 2 27 -7 5.5 20 -2 -27 16.9 7.9 -20 -2 27 12 8.9 20 2 -27 -5 5.9 -20 2 27 10.5 8.4 18 -2 -27 10 7 -18 -2 27 6.6 6.7 -18 2 27 1.9 7.1 18 2 -27 -5.6 5.4 16 -2 -27 21 9.4 16 -2 -27 37.2 11.4 16 2 -27 15.7 7.5 -16 2 27 14 7.3 14 -2 -27 5.1 8.7 14 -2 -27 -5.3 2.7 14 2 -27 10 6 12 -2 -27 0.9 7.3 -12 -2 27 12.1 6.1 12 -2 -27 3.7 7.8 -12 2 27 -1.1 5.8 -12 2 27 -7.6 7.6 12 2 -27 7.1 5.7 10 -2 -27 10.4 23.5 10 -2 -27 12.9 7.7 -10 -2 27 12.1 6.4 10 2 -27 -1.1 6.4 -10 2 27 10.4 7.8 27 -3 -27 -9.1 6.2 -27 -3 27 1.5 8.2 -27 3 27 -4.3 5.4 27 3 -27 4 5.8 -27 3 27 6.2 8 -25 -3 27 36.5 12.4 25 -3 -27 30.4 11.4 -25 3 27 32.4 11.3 25 3 -27 39.4 9.2 -23 -3 27 -3.1 7.4 23 -3 -27 -3.3 6.9 23 3 -27 25.6 8.3 -23 3 27 -7 7.1 -23 3 27 14.6 6.6 21 -3 -27 -2.4 7.6 -21 -3 27 -6.1 7.5 -21 3 27 -4.3 6.7 21 3 -27 -2.6 5.5 -21 3 27 4.9 4.7 19 -3 -27 6.3 6.7 -19 -3 27 -3.5 7.2 -19 3 27 -7.7 7.1 -19 3 27 1 4.8 19 3 -27 0.7 5.3 17 -3 -27 5 8.2 -17 -3 27 5.6 7.8 17 3 -27 4.9 6.9 -17 3 27 7.3 5.3 -15 -3 27 -1.3 7.6 15 -3 -27 -6.9 5 15 -3 -27 30.7 9.9 -15 3 27 5 6.2 15 3 -27 -0.9 5.6 -15 3 27 27 8.4 -13 -3 27 9.6 8 13 -3 -27 20.2 11.6 13 -3 -27 33.3 11.1 13 3 -27 29.6 8.8 -13 3 27 24 8.9 -13 3 27 31.7 7.1 11 -3 -27 37.3 12.4 11 -3 -27 37.8 11.2 -11 -3 27 17.9 8.4 11 3 -27 36.7 9.3 -11 3 27 33.4 13.8 24 -4 -27 36.9 11.2 24 4 -27 24.9 8.8 -22 -4 27 12.6 9.2 22 -4 -27 5.6 8.5 -22 4 27 12.7 19.6 22 4 -27 14.1 7.2 -22 4 27 1.3 9.1 -20 -4 27 6.2 7.2 20 -4 -27 -12 6.3 -20 4 27 -14.5 7 20 4 -27 15 11.9 -20 4 27 -1.4 3.9 -18 -4 27 -0.8 6.9 18 -4 -27 -6 6 -18 4 27 4.3 3.7 18 4 -27 9.8 6.6 -18 4 27 7.2 4.7 -18 4 27 3.8 7.6 16 -4 -27 -6.2 11.5 -16 -4 27 0.4 7.4 -16 4 27 6.5 3.4 16 4 -27 16.9 6.3 -16 4 27 6.6 3 -16 4 27 27.4 16 14 -4 -27 60.09 14.9 14 4 -27 64.69 12.5 26 0 -28 98.09 16.5 -26 0 28 80.19 16.9 24 0 -28 11.2 7.4 -24 0 28 25.6 10.7 -22 0 28 12.2 8.3 22 0 -28 8.9 7.9 -20 0 28 18.6 8.4 20 0 -28 21.1 9.5 18 0 -28 30 9.4 -18 0 28 27 9.4 -16 0 28 49.9 11.2 16 0 -28 43 11.2 -14 0 28 -10.7 5.4 14 0 -28 2.4 10 14 0 -28 -2 6.7 -25 -1 28 27.2 11.5 25 -1 -28 22.7 8.8 -25 1 28 49.4 20.5 -25 1 28 15.8 9.6 25 1 -28 10.7 8.9 23 -1 -28 1.4 6.1 -23 -1 28 25.4 10.6 -23 1 28 -9.8 6.4 23 1 -28 0.3 7.7 -21 -1 28 1.6 6.6 21 -1 -28 1.2 6.7 -21 1 28 -7.8 6.9 21 1 -28 2.8 6.7 19 -1 -28 -3.3 6 -19 -1 28 -5.4 6.6 19 1 -28 -1 6 -19 1 28 -8.7 4.9 17 -1 -28 2.1 7 -17 -1 28 3.9 7 17 1 -28 2.2 6.2 -17 1 28 7.2 17.1 -15 -1 28 18.7 7.8 15 -1 -28 26 10.9 15 -1 -28 37.2 11.3 -15 1 28 35.1 9.7 15 1 -28 5.2 19.9 15 1 -28 29.6 10 -22 -2 28 -2.4 6.2 22 -2 -28 8.6 7.5 -22 2 28 4.5 8.3 -22 2 28 4.6 5.6 22 2 -28 -9.3 6.6 20 -2 -28 3.4 7.4 -20 -2 28 13.5 8.7 -20 2 28 10.7 10.3 20 2 -28 -0.2 6.2 -18 -2 28 61.19 13.3 18 -2 -28 61.39 14.4 -18 2 28 72.99 14.7 18 2 -28 66.79 13.3 -16 -2 28 15 8.1 16 -2 -28 15.9 10.2 -16 2 28 29.3 10.2 16 2 -28 12 7.5 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 C7 N5 C14 125.73(17) . . ? C7 N5 C8 107.92(16) . . ? C8 N5 C14 126.18(17) . . ? C6 N3 C2 113.85(18) . . ? C7 N4 C4 112.61(18) . . ? C36 N6 C27 122.28(18) . . ? C36 N6 C30 120.16(18) . . ? C27 N6 C30 117.37(19) . . ? C19 C14 N5 119.12(19) . . ? C19 C14 C15 120.55(19) . . ? C15 C14 N5 120.31(19) . . ? C10 C9 C8 119.02(19) . . ? C10 C9 C6 134.65(19) . . ? C8 C9 C6 106.28(17) . . ? C12 C13 H13 120.7 . . ? C8 C13 H13 120.7 . . ? C8 C13 C12 118.64(18) . . ? N5 C7 C6 109.21(18) . . ? N4 C7 N5 126.21(19) . . ? N4 C7 C6 124.6(2) . . ? C13 C12 C11 118.95(19) . . ? C13 C12 C24 121.13(18) . . ? C11 C12 C24 119.89(18) . . ? C9 C10 H10 120.5 . . ? C11 C10 C9 118.99(19) . . ? C11 C10 H10 120.5 . . ? N5 C8 C9 109.49(18) . . ? C13 C8 N5 128.38(18) . . ? C13 C8 C9 122.12(19) . . ? C36 C37 H37 119.4 . . ? C36 C37 C38 121.2(2) . . ? C38 C37 H37 119.4 . . ? C12 C11 H11 118.9 . . ? C10 C11 C12 122.28(19) . . ? C10 C11 H11 118.9 . . ? N3 C6 C9 131.02(19) . . ? N3 C6 C7 121.9(2) . . ? C9 C6 C7 107.09(18) . . ? C14 C19 H19 120.1 . . ? C14 C19 C18 119.8(2) . . ? C18 C19 H19 120.1 . . ? C24 C29 H29 119.0 . . ? C28 C29 H29 119.0 . . ? C28 C29 C24 122.1(2) . . ? C14 C15 H15 120.4 . . ? C14 C15 C16 119.2(2) . . ? C16 C15 H15 120.4 . . ? N6 C36 C45 119.7(2) . . ? C37 C36 N6 121.2(2) . . ? C37 C36 C45 119.1(2) . . ? C29 C24 C12 121.82(19) . . ? C25 C24 C12 121.58(19) . . ? C25 C24 C29 116.6(2) . . ? C18 C17 C20 122.5(2) . . ? C16 C17 C18 117.64(19) . . ? C16 C17 C20 119.9(2) . . ? C19 C18 C17 121.1(2) . . ? C19 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? N3 C2 C4 123.4(2) . . ? N3 C2 C1 116.1(2) . . ? C4 C2 C1 120.4(2) . . ? C15 C16 C17 121.7(2) . . ? C15 C16 H16 119.2 . . ? C17 C16 H16 119.2 . . ? C37 C38 C43 119.4(2) . . ? C39 C38 C37 122.3(2) . . ? C39 C38 C43 118.3(2) . . ? C29 C28 H28 119.7 . . ? C29 C28 C27 120.7(2) . . ? C27 C28 H28 119.7 . . ? N4 C4 C2 123.6(2) . . ? N4 C4 C5 116.84(19) . . ? C2 C4 C5 119.4(2) . . ? N2 C5 C4 176.3(2) . . ? C44 C43 C38 117.9(2) . . ? C42 C43 C38 119.1(2) . . ? C42 C43 C44 123.0(2) . . ? C28 C27 N6 122.6(2) . . ? C28 C27 C26 118.2(2) . . ? C26 C27 N6 119.25(19) . . ? C24 C25 H25 119.2 . . ? C26 C25 C24 121.7(2) . . ? C26 C25 H25 119.2 . . ? C31 C30 N6 120.4(2) . . ? C35 C30 N6 119.8(2) . . ? C35 C30 C31 119.8(2) . . ? C36 C45 H45 119.7 . . ? C44 C45 C36 120.6(2) . . ? C44 C45 H45 119.7 . . ? C27 C26 H26 119.6 . . ? C25 C26 C27 120.9(2) . . ? C25 C26 H26 119.6 . . ? C43 C44 H44 119.1 . . ? C45 C44 C43 121.7(2) . . ? C45 C44 H44 119.1 . . ? C30 C31 H31 120.2 . . ? C32 C31 C30 119.6(3) . . ? C32 C31 H31 120.2 . . ? N1 C1 C2 179.1(3) . . ? C38 C39 H39 119.4 . . ? C40 C39 C38 121.1(2) . . ? C40 C39 H39 119.4 . . ? C17 C20 C22 107.36(18) . . ? C21 C20 C17 110.6(2) . . ? C21 C20 C22 109.5(2) . . ? C21 C20 C23 109.3(2) . . ? C23 C20 C17 112.0(2) . . ? C23 C20 C22 108.0(2) . . ? C30 C35 H35 120.0 . . ? C34 C35 C30 120.1(2) . . ? C34 C35 H35 120.0 . . ? C43 C42 H42 119.4 . . ? C41 C42 C43 121.2(2) . . ? C41 C42 H42 119.4 . . ? 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 . . ? C39 C40 H40 119.8 . . ? C39 C40 C41 120.4(2) . . ? C41 C40 H40 119.8 . . ? 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 . . ? C31 C32 H32 119.8 . . ? C33 C32 C31 120.5(3) . . ? C33 C32 H32 119.8 . . ? C35 C34 H34 119.9 . . ? C35 C34 C33 120.1(3) . . ? C33 C34 H34 119.9 . . ? 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 . . ? C42 C41 C40 119.8(2) . . ? C42 C41 H41 120.1 . . ? C40 C41 H41 120.1 . . ? C32 C33 C34 120.0(3) . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? 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 N5 C14 1.438(2) . ? N5 C7 1.366(3) . ? N5 C8 1.407(3) . ? N3 C6 1.331(3) . ? N3 C2 1.350(3) . ? N4 C7 1.330(3) . ? N4 C4 1.346(3) . ? N6 C36 1.413(3) . ? N6 C27 1.414(3) . ? N6 C30 1.434(3) . ? N2 C5 1.144(3) . ? C14 C19 1.376(3) . ? C14 C15 1.383(3) . ? C9 C10 1.399(3) . ? C9 C8 1.411(3) . ? C9 C6 1.427(3) . ? C13 H13 0.9500 . ? C13 C12 1.399(3) . ? C13 C8 1.380(3) . ? C7 C6 1.431(3) . ? C12 C11 1.416(3) . ? C12 C24 1.477(3) . ? C10 H10 0.9500 . ? C10 C11 1.367(3) . ? C37 H37 0.9500 . ? C37 C36 1.373(3) . ? C37 C38 1.419(3) . ? C11 H11 0.9500 . ? C19 H19 0.9500 . ? C19 C18 1.387(3) . ? C29 H29 0.9500 . ? C29 C24 1.400(3) . ? C29 C28 1.376(3) . ? C15 H15 0.9500 . ? C15 C16 1.386(3) . ? C36 C45 1.421(3) . ? C24 C25 1.399(3) . ? C17 C18 1.395(3) . ? C17 C16 1.393(3) . ? C17 C20 1.537(3) . ? C18 H18 0.9500 . ? C2 C4 1.400(3) . ? C2 C1 1.444(3) . ? C16 H16 0.9500 . ? C38 C43 1.425(3) . ? C38 C39 1.408(3) . ? C28 H28 0.9500 . ? C28 C27 1.390(3) . ? C4 C5 1.452(3) . ? C43 C44 1.414(3) . ? C43 C42 1.413(3) . ? C27 C26 1.394(3) . ? C25 H25 0.9500 . ? C25 C26 1.380(3) . ? C30 C31 1.391(3) . ? C30 C35 1.390(3) . ? C45 H45 0.9500 . ? C45 C44 1.364(3) . ? C26 H26 0.9500 . ? C44 H44 0.9500 . ? C31 H31 0.9500 . ? C31 C32 1.389(4) . ? N1 C1 1.138(3) . ? C39 H39 0.9500 . ? C39 C40 1.371(3) . ? C20 C22 1.542(3) . ? C20 C21 1.531(4) . ? C20 C23 1.537(4) . ? C35 H35 0.9500 . ? C35 C34 1.377(3) . ? C42 H42 0.9500 . ? C42 C41 1.360(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C40 H40 0.9500 . ? C40 C41 1.412(4) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C32 H32 0.9500 . ? C32 C33 1.371(4) . ? C34 H34 0.9500 . ? C34 C33 1.391(4) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C41 H41 0.9500 . ? C33 H33 0.9500 . ? 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 N5 C14 C19 C18 177.32(18) . . . . ? N5 C14 C15 C16 -177.91(18) . . . . ? N5 C7 C6 N3 179.41(19) . . . . ? N5 C7 C6 C9 -0.7(2) . . . . ? N3 C2 C4 N4 -1.2(4) . . . . ? N3 C2 C4 C5 175.5(2) . . . . ? N4 C7 C6 N3 -0.7(3) . . . . ? N4 C7 C6 C9 179.2(2) . . . . ? N6 C36 C45 C44 178.1(2) . . . . ? N6 C27 C26 C25 -179.7(2) . . . . ? N6 C30 C31 C32 -179.3(2) . . . . ? N6 C30 C35 C34 179.7(2) . . . . ? C14 N5 C7 N4 -3.5(3) . . . . ? C14 N5 C7 C6 176.36(19) . . . . ? C14 N5 C8 C9 -176.18(19) . . . . ? C14 N5 C8 C13 2.8(3) . . . . ? C14 C19 C18 C17 0.6(3) . . . . ? C14 C15 C16 C17 0.7(3) . . . . ? C9 C10 C11 C12 -0.1(3) . . . . ? C13 C12 C11 C10 -0.2(3) . . . . ? C13 C12 C24 C29 160.5(2) . . . . ? C13 C12 C24 C25 -21.6(3) . . . . ? C7 N5 C14 C19 -53.7(3) . . . . ? C7 N5 C14 C15 125.0(2) . . . . ? C7 N5 C8 C9 -0.7(2) . . . . ? C7 N5 C8 C13 178.4(2) . . . . ? C7 N4 C4 C2 1.0(3) . . . . ? C7 N4 C4 C5 -175.72(19) . . . . ? C12 C13 C8 N5 -178.2(2) . . . . ? C12 C13 C8 C9 0.7(3) . . . . ? C12 C24 C25 C26 -178.9(2) . . . . ? C10 C9 C8 N5 177.99(18) . . . . ? C10 C9 C8 C13 -1.1(3) . . . . ? C10 C9 C6 N3 2.9(4) . . . . ? C10 C9 C6 C7 -177.0(2) . . . . ? C8 N5 C14 C19 121.0(2) . . . . ? C8 N5 C14 C15 -60.3(3) . . . . ? C8 N5 C7 N4 -179.0(2) . . . . ? C8 N5 C7 C6 0.8(2) . . . . ? C8 C9 C10 C11 0.8(3) . . . . ? C8 C9 C6 N3 -179.8(2) . . . . ? C8 C9 C6 C7 0.3(2) . . . . ? C8 C13 C12 C11 -0.1(3) . . . . ? C8 C13 C12 C24 178.12(19) . . . . ? C37 C36 C45 C44 -2.8(3) . . . . ? C37 C38 C43 C44 -1.7(3) . . . . ? C37 C38 C43 C42 177.83(19) . . . . ? C37 C38 C39 C40 -178.4(2) . . . . ? C11 C12 C24 C29 -21.4(3) . . . . ? C11 C12 C24 C25 156.6(2) . . . . ? C6 N3 C2 C4 0.2(3) . . . . ? C6 N3 C2 C1 179.7(2) . . . . ? C6 C9 C10 C11 177.7(2) . . . . ? C6 C9 C8 N5 0.2(2) . . . . ? C6 C9 C8 C13 -178.86(19) . . . . ? C19 C14 C15 C16 0.8(3) . . . . ? C29 C24 C25 C26 -0.8(3) . . . . ? C29 C28 C27 N6 179.1(2) . . . . ? C29 C28 C27 C26 -1.4(3) . . . . ? C15 C14 C19 C18 -1.4(3) . . . . ? C36 N6 C27 C28 -35.5(3) . . . . ? C36 N6 C27 C26 145.0(2) . . . . ? C36 N6 C30 C31 -63.8(3) . . . . ? C36 N6 C30 C35 117.6(2) . . . . ? C36 C37 C38 C43 0.4(3) . . . . ? C36 C37 C38 C39 178.72(19) . . . . ? C36 C45 C44 C43 1.4(3) . . . . ? C24 C12 C11 C10 -178.4(2) . . . . ? C24 C29 C28 C27 1.0(3) . . . . ? C24 C25 C26 C27 0.4(4) . . . . ? C18 C17 C16 C15 -1.5(3) . . . . ? C18 C17 C20 C22 110.7(2) . . . . ? C18 C17 C20 C21 -129.9(2) . . . . ? C18 C17 C20 C23 -7.7(3) . . . . ? C2 N3 C6 C9 -179.2(2) . . . . ? C2 N3 C6 C7 0.7(3) . . . . ? C16 C17 C18 C19 0.8(3) . . . . ? C16 C17 C20 C22 -66.8(3) . . . . ? C16 C17 C20 C21 52.6(3) . . . . ? C16 C17 C20 C23 174.8(2) . . . . ? C38 C37 C36 N6 -179.05(18) . . . . ? C38 C37 C36 C45 1.9(3) . . . . ? C38 C43 C44 C45 0.8(3) . . . . ? C38 C43 C42 C41 0.4(3) . . . . ? C38 C39 C40 C41 0.7(4) . . . . ? C28 C29 C24 C12 178.2(2) . . . . ? C28 C29 C24 C25 0.1(3) . . . . ? C28 C27 C26 C25 0.7(3) . . . . ? C4 N4 C7 N5 179.7(2) . . . . ? C4 N4 C7 C6 -0.2(3) . . . . ? C43 C38 C39 C40 0.0(3) . . . . ? C43 C42 C41 C40 0.3(4) . . . . ? C27 N6 C36 C37 154.65(19) . . . . ? C27 N6 C36 C45 -26.3(3) . . . . ? C27 N6 C30 C31 121.0(2) . . . . ? C27 N6 C30 C35 -57.6(3) . . . . ? C30 N6 C36 C37 -20.3(3) . . . . ? C30 N6 C36 C45 158.74(19) . . . . ? C30 N6 C27 C28 139.6(2) . . . . ? C30 N6 C27 C26 -39.9(3) . . . . ? C30 C31 C32 C33 -0.3(4) . . . . ? C30 C35 C34 C33 -0.6(4) . . . . ? C44 C43 C42 C41 180.0(2) . . . . ? C31 C30 C35 C34 1.1(4) . . . . ? C31 C32 C33 C34 0.9(4) . . . . ? C1 C2 C4 N4 179.4(2) . . . . ? C1 C2 C4 C5 -3.9(3) . . . . ? C39 C38 C43 C44 179.86(19) . . . . ? C39 C38 C43 C42 -0.6(3) . . . . ? C39 C40 C41 C42 -0.9(4) . . . . ? C20 C17 C18 C19 -176.74(19) . . . . ? C20 C17 C16 C15 176.18(19) . . . . ? C35 C30 C31 C32 -0.7(4) . . . . ? C35 C34 C33 C32 -0.5(4) . . . . ? C42 C43 C44 C45 -178.7(2) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 -0.031 0.250 186 51 ' ' 2 0.000 0.031 0.750 186 51 ' ' 3 0.218 0.003 0.141 13 0 ' ' 4 0.218 -0.004 0.641 13 0 ' ' 5 0.782 0.003 0.359 13 0 ' ' 6 0.782 -0.004 0.859 13 0 ' ' 7 0.500 0.469 0.250 186 51 ' ' 8 0.500 0.531 0.750 186 51 ' ' 9 0.282 0.496 0.859 13 0 ' ' 10 0.718 0.496 0.641 13 0 ' ' 11 0.282 0.503 0.359 13 0 ' ' 12 0.718 0.503 0.141 13 0 ' ' loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 2 0 0 1.451 0 2 0 3.627 -8 0 2 5.114 -6 0 2 3.785 -2 0 2 1.840