#------------------------------------------------------------------------------ #$Date: 2020-11-06 14:12:09 +0200 (Fri, 06 Nov 2020) $ #$Revision: 258830 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705314.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_7705314 loop_ _publ_author_name 'Tretiakov, Serhii' 'Damen, Johannes A. M.' 'Lutz, Martin' 'Moret, Marc-Etienne' _publ_section_title ; A dianionic C3-symmetric scorpionate: synthesis and coordination chemistry. ; _journal_issue 39 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 13549 _journal_page_last 13556 _journal_paper_doi 10.1039/d0dt02601h _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C182 H166 Cu4 K4 N26 P4, C172 H156 Cu4 K4 N24 P4, 6(C5 H5 N)' _chemical_formula_sum 'C384 H352 Cu8 K8 N56 P8' _chemical_formula_weight 6820.07 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2020-06-19 deposited with the CCDC. 2020-08-28 downloaded from the CCDC. ; _cell_angle_alpha 78.716(1) _cell_angle_beta 75.774(1) _cell_angle_gamma 88.674(1) _cell_formula_units_Z 1 _cell_length_a 16.4610(6) _cell_length_b 20.7224(6) _cell_length_c 26.5518(7) _cell_measurement_reflns_used 107402 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.53 _cell_measurement_theta_min 1.57 _cell_volume 8606.7(5) _computing_cell_refinement Peakref _computing_data_collection Apex3 _computing_data_reduction 'Eval15, SADABS-2016/2' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution SHELXT _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker Kappa ApexII' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0448 _diffrn_reflns_av_unetI/netI 0.0430 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 219470 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.491 _diffrn_reflns_theta_min 1.590 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 0.684 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.7085 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.316 _exptl_crystal_description block _exptl_crystal_F_000 3552 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.859 _refine_diff_density_min -0.635 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2490 _refine_ls_number_reflns 39483 _refine_ls_number_restraints 4113 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0964 _refine_ls_R_factor_gt 0.0587 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+10.8802P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1538 _refine_ls_wR_factor_ref 0.1749 _reflns_Friedel_coverage 0.000 _reflns_number_gt 26012 _reflns_number_total 39483 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02601h2.cif _cod_data_source_block l0950a _cod_depositor_comments 'Adding full bibliography for 7705312--7705317.cif.' _cod_original_cell_volume 8606.7(4) _cod_database_code 7705314 _shelx_shelxl_version_number 2017/1 _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_res_file ; TITL l0950a l0950a.res created by SHELXL-2017/1 at 10:22:38 on 16-Oct-2017 CELL 0.71073 16.46098 20.72242 26.55183 78.716 75.774 88.674 ZERR 1 0.00057 0.00056 0.00066 0.001 0.001 0.001 LATT 1 SFAC C H Cu K N P UNIT 384 352 8 8 56 8 TEMP -123 L.S. 15 FMAP 2 PLAN -20 ACTA BOND $H CONF FREE C92 K1 WGHT 0.077400 10.880200 FVAR 0.13004 0.78344 0.73858 0.57297 0.32535 0.46305 0.49285 FVAR 0.60650 CU1 3 -0.175376 0.153553 -0.093194 11.00000 0.03150 0.03455 = 0.02795 -0.00438 -0.00844 0.00850 CU2 3 -0.080305 0.116759 0.146956 11.00000 0.05602 0.02978 = 0.02953 -0.00564 -0.02107 0.01448 K1 4 0.106689 0.279654 -0.067677 11.00000 0.05587 0.05011 = 0.09913 -0.00043 0.00007 0.00383 K2 4 -0.445811 0.135723 0.280065 11.00000 0.12080 0.06661 = 0.12015 0.01558 -0.07313 -0.03171 P1 6 -0.053191 0.031354 -0.148058 11.00000 0.03449 0.02305 = 0.02636 -0.00392 -0.01239 0.00320 N11 5 -0.061981 0.163766 -0.143583 11.00000 0.03306 0.02305 = 0.03260 -0.00505 -0.00388 0.00307 N21 5 -0.211629 0.069195 -0.104403 11.00000 0.02784 0.03560 = 0.03302 0.00052 -0.00998 -0.00042 N31 5 0.035144 -0.061781 -0.200745 11.00000 0.04872 0.02768 = 0.03028 -0.00753 -0.01845 0.01047 C11 1 -0.012298 0.113207 -0.159282 11.00000 0.03297 0.02273 = 0.02937 -0.00513 -0.00843 0.00204 C21 1 0.071652 0.132549 -0.181074 11.00000 0.03528 0.03232 = 0.04065 -0.01028 -0.00212 0.00153 C31 1 0.074921 0.200224 -0.179512 11.00000 0.03497 0.03534 = 0.03931 -0.00712 0.00113 -0.00374 C41 1 0.138791 0.249320 -0.196286 11.00000 0.04268 0.04399 = 0.07175 -0.01121 0.00327 -0.00971 AFIX 43 H41 2 0.194782 0.238698 -0.211413 11.00000 -1.20000 AFIX 0 C51 1 0.119535 0.312313 -0.190614 11.00000 0.06086 0.04165 = 0.09013 -0.00799 0.00550 -0.01866 AFIX 43 H51 2 0.162489 0.345579 -0.201977 11.00000 -1.20000 AFIX 0 C61 1 0.037330 0.328571 -0.168277 11.00000 0.07223 0.02720 = 0.09982 -0.01302 -0.00096 -0.00530 AFIX 43 H61 2 0.025636 0.372954 -0.165255 11.00000 -1.20000 AFIX 0 C71 1 -0.026861 0.282335 -0.150618 11.00000 0.04991 0.03104 = 0.06524 -0.00752 0.00185 -0.00060 AFIX 43 H71 2 -0.082141 0.293908 -0.134870 11.00000 -1.20000 AFIX 0 C81 1 -0.008161 0.216978 -0.156590 11.00000 0.03866 0.02679 = 0.03566 -0.00303 -0.00248 -0.00087 C91 1 0.145097 0.091872 -0.200953 11.00000 0.03729 0.05565 = 0.07483 -0.02648 0.00243 0.00659 AFIX 137 H91A 2 0.139215 0.048059 -0.178151 11.00000 -1.50000 H91B 2 0.197130 0.113404 -0.200337 11.00000 -1.50000 H91C 2 0.146781 0.087661 -0.237318 11.00000 -1.50000 AFIX 0 C101 1 -0.164655 0.027677 -0.134470 11.00000 0.03555 0.03066 = 0.03066 -0.00034 -0.01453 -0.00247 C111 1 -0.214340 -0.018946 -0.145869 11.00000 0.05392 0.04076 = 0.04006 -0.00331 -0.02098 -0.01266 C121 1 -0.297814 -0.004010 -0.121295 11.00000 0.04596 0.05816 = 0.04103 0.00927 -0.01831 -0.01837 C131 1 -0.378515 -0.032673 -0.115986 11.00000 0.07502 0.09456 = 0.05710 0.00002 -0.02596 -0.04577 AFIX 43 H131 2 -0.384258 -0.069075 -0.131847 11.00000 -1.20000 AFIX 0 C141 1 -0.447251 -0.005962 -0.087303 11.00000 0.04446 0.13596 = 0.06232 0.00764 -0.00715 -0.04348 AFIX 43 H141 2 -0.501004 -0.025191 -0.082889 11.00000 -1.20000 AFIX 0 C151 1 -0.441594 0.047867 -0.064502 11.00000 0.03928 0.12330 = 0.05054 0.00207 -0.01103 -0.01656 AFIX 43 H151 2 -0.491287 0.064994 -0.045545 11.00000 -1.20000 AFIX 0 C161 1 -0.365877 0.076783 -0.068770 11.00000 0.03101 0.07780 = 0.04035 0.00623 -0.00899 -0.00526 AFIX 43 H161 2 -0.362036 0.114180 -0.053641 11.00000 -1.20000 AFIX 0 C171 1 -0.293351 0.049038 -0.096538 11.00000 0.03416 0.05209 = 0.03279 0.00911 -0.01377 -0.00800 C181 1 -0.189058 -0.074519 -0.174549 11.00000 0.08593 0.04952 = 0.07486 -0.02137 -0.02400 -0.02124 AFIX 137 H18A 2 -0.175285 -0.057469 -0.212853 11.00000 -1.50000 H18B 2 -0.235456 -0.106911 -0.165071 11.00000 -1.50000 H18C 2 -0.139894 -0.095528 -0.164482 11.00000 -1.50000 AFIX 0 C191 1 -0.009704 -0.004355 -0.203802 11.00000 0.03948 0.02320 = 0.02873 -0.00493 -0.01321 0.00478 C201 1 -0.020855 0.020160 -0.254254 11.00000 0.04677 0.02635 = 0.03114 -0.00334 -0.01561 0.00756 C211 1 0.018596 -0.025256 -0.285236 11.00000 0.05563 0.03119 = 0.02875 -0.00495 -0.01861 0.01058 C221 1 0.028169 -0.030272 -0.338688 11.00000 0.08361 0.05545 = 0.03401 -0.01188 -0.02632 0.03189 AFIX 43 H221 2 0.005580 0.001606 -0.362096 11.00000 -1.20000 AFIX 0 C231 1 0.071009 -0.082505 -0.355628 11.00000 0.13149 0.08234 = 0.04001 -0.02924 -0.03986 0.06091 AFIX 43 H231 2 0.076437 -0.087347 -0.391144 11.00000 -1.20000 AFIX 0 C241 1 0.106768 -0.128607 -0.322783 11.00000 0.15741 0.08067 = 0.04931 -0.03811 -0.04711 0.07618 AFIX 43 H241 2 0.137439 -0.163276 -0.336675 11.00000 -1.20000 AFIX 0 C251 1 0.098940 -0.125401 -0.270542 11.00000 0.10649 0.05199 = 0.04561 -0.01927 -0.03916 0.04595 AFIX 43 H251 2 0.123916 -0.157026 -0.248305 11.00000 -1.20000 AFIX 0 C261 1 0.052821 -0.073835 -0.251267 11.00000 0.06180 0.03123 = 0.03246 -0.00889 -0.02297 0.01452 C271 1 -0.067204 0.079797 -0.272300 11.00000 0.06593 0.03651 = 0.03637 -0.00427 -0.02255 0.02047 AFIX 137 H27A 2 -0.125044 0.066978 -0.270232 11.00000 -1.50000 H27B 2 -0.039494 0.099713 -0.308990 11.00000 -1.50000 H27C 2 -0.067399 0.111722 -0.249485 11.00000 -1.50000 AFIX 0 C281 1 -0.021264 -0.014635 -0.091519 11.00000 0.04468 0.03154 = 0.02960 -0.00395 -0.01523 0.00405 AFIX 137 H28A 2 -0.036016 -0.061323 -0.086980 11.00000 -1.50000 H28B 2 -0.049907 0.001767 -0.059710 11.00000 -1.50000 H28C 2 0.039507 -0.009375 -0.097100 11.00000 -1.50000 AFIX 0 P2 6 -0.156242 0.176838 0.036441 11.00000 0.04002 0.03145 = 0.02666 0.00258 -0.01344 0.00045 N12 5 -0.044334 0.196773 0.091972 11.00000 0.05193 0.03309 = 0.03870 0.00023 -0.02427 0.00212 N22 5 -0.196866 0.105326 0.138891 11.00000 0.04431 0.02919 = 0.02512 -0.00317 -0.00945 0.00903 N32 5 -0.225234 0.214988 -0.049394 11.00000 0.03503 0.03246 = 0.02098 0.00120 -0.00561 0.00681 C12 1 -0.083782 0.226164 0.053509 11.00000 0.03991 0.03537 = 0.02899 -0.00137 -0.01188 0.00231 C22 1 -0.053060 0.289818 0.028848 11.00000 0.04511 0.03504 = 0.03274 0.00417 -0.00931 -0.00141 C32 1 0.010269 0.301506 0.054067 11.00000 0.05250 0.03813 = 0.04423 -0.00336 -0.01375 -0.00520 C42 1 0.066848 0.354648 0.047844 11.00000 0.07697 0.04894 = 0.06356 -0.00075 -0.02000 -0.01907 AFIX 43 H42 2 0.065695 0.393916 0.022651 11.00000 -1.20000 AFIX 0 C52 1 0.123092 0.348558 0.078628 11.00000 0.08709 0.07627 = 0.08743 -0.01537 -0.03362 -0.03041 AFIX 43 H52 2 0.161999 0.383614 0.074163 11.00000 -1.20000 AFIX 0 C62 1 0.124295 0.290742 0.117128 11.00000 0.08288 0.09060 = 0.09405 -0.01268 -0.05545 -0.01369 AFIX 43 H62 2 0.163433 0.288167 0.138404 11.00000 -1.20000 AFIX 0 C72 1 0.070391 0.238560 0.124356 11.00000 0.07830 0.05826 = 0.07519 0.00233 -0.05032 -0.00956 AFIX 43 H72 2 0.071377 0.200207 0.150489 11.00000 -1.20000 AFIX 0 C82 1 0.013536 0.243180 0.092116 11.00000 0.05535 0.04165 = 0.04627 -0.00540 -0.02465 -0.00226 C92 1 -0.077988 0.339064 -0.014224 11.00000 0.05623 0.04629 = 0.04442 0.01836 -0.01465 -0.00595 AFIX 137 H92A 2 -0.093911 0.315863 -0.039308 11.00000 -1.50000 H92B 2 -0.030606 0.369418 -0.032899 11.00000 -1.50000 H92C 2 -0.125652 0.363927 0.001532 11.00000 -1.50000 AFIX 0 C102 1 -0.223595 0.127639 0.093715 11.00000 0.05630 0.03949 = 0.02623 0.00580 -0.01430 -0.01062 C112 1 -0.304032 0.106194 0.097828 11.00000 0.08603 0.08955 = 0.04605 0.03135 -0.03863 -0.05134 C122 1 -0.330198 0.067488 0.149557 11.00000 0.06890 0.06017 = 0.04173 0.02047 -0.02469 -0.03041 C132 1 -0.404125 0.030802 0.178369 11.00000 0.08748 0.09999 = 0.06131 0.03623 -0.03590 -0.05636 AFIX 43 H132 2 -0.449637 0.028558 0.162589 11.00000 -1.20000 AFIX 0 C142 1 -0.409219 -0.001417 0.229278 11.00000 0.07258 0.05272 = 0.05541 0.01768 -0.01113 -0.02218 AFIX 43 H142 2 -0.458620 -0.026203 0.248865 11.00000 -1.20000 AFIX 0 C152 1 -0.342617 0.001746 0.252738 11.00000 0.06859 0.03521 = 0.03338 0.00635 -0.00184 0.00441 AFIX 43 H152 2 -0.347853 -0.020519 0.288283 11.00000 -1.20000 AFIX 0 C162 1 -0.269738 0.036303 0.225597 11.00000 0.05543 0.03264 = 0.02887 -0.00254 -0.00603 0.01092 AFIX 43 H162 2 -0.224887 0.038124 0.242016 11.00000 -1.20000 AFIX 0 C172 1 -0.262848 0.068866 0.173135 11.00000 0.05087 0.02638 = 0.02996 -0.00108 -0.00770 0.00435 C182 1 -0.354361 0.116651 0.056815 11.00000 0.14896 0.22535 = 0.09705 0.09640 -0.09199 -0.14677 AFIX 137 H18D 2 -0.347727 0.162603 0.037979 11.00000 -1.50000 H18E 2 -0.413675 0.106543 0.074204 11.00000 -1.50000 H18F 2 -0.334476 0.087622 0.031536 11.00000 -1.50000 AFIX 0 C192 1 -0.218579 0.226059 -0.000865 11.00000 0.03346 0.03574 = 0.02214 0.00059 -0.00438 0.00217 C202 1 -0.272146 0.274348 0.017386 11.00000 0.04275 0.04704 = 0.02675 -0.00645 -0.00572 0.01072 C212 1 -0.315353 0.295606 -0.022686 11.00000 0.04634 0.05372 = 0.02902 -0.00713 -0.00694 0.01951 C222 1 -0.377728 0.341987 -0.029258 11.00000 0.06668 0.07367 = 0.05519 -0.02817 -0.02140 0.04179 AFIX 43 H222 2 -0.399311 0.367404 -0.003014 11.00000 -1.20000 AFIX 0 C232 1 -0.406671 0.349758 -0.074162 11.00000 0.09249 0.08372 = 0.07072 -0.02530 -0.04087 0.05954 AFIX 43 H232 2 -0.447880 0.381598 -0.079173 11.00000 -1.20000 AFIX 0 C242 1 -0.377057 0.311974 -0.112828 11.00000 0.09669 0.08338 = 0.05141 -0.01878 -0.04603 0.04867 AFIX 43 H242 2 -0.398995 0.318229 -0.143305 11.00000 -1.20000 AFIX 0 C252 1 -0.316488 0.265752 -0.107435 11.00000 0.07628 0.05780 = 0.03415 -0.01018 -0.02517 0.03223 AFIX 43 H252 2 -0.296938 0.239847 -0.133602 11.00000 -1.20000 AFIX 0 C262 1 -0.284607 0.258016 -0.062439 11.00000 0.04420 0.04196 = 0.02322 -0.00430 -0.00734 0.01533 C272 1 -0.284540 0.297721 0.068166 11.00000 0.06303 0.07236 = 0.03280 -0.01707 -0.00943 0.02143 AFIX 137 H27D 2 -0.326069 0.269049 0.095800 11.00000 -1.50000 H27E 2 -0.304501 0.342911 0.063703 11.00000 -1.50000 H27F 2 -0.231219 0.296613 0.078470 11.00000 -1.50000 AFIX 0 C282 1 -0.095487 0.122502 -0.002415 11.00000 0.05072 0.03629 = 0.04297 -0.00388 -0.02362 0.01120 AFIX 137 H28D 2 -0.133096 0.091223 -0.009424 11.00000 -1.50000 H28E 2 -0.057138 0.098375 0.017056 11.00000 -1.50000 H28F 2 -0.063087 0.148269 -0.036073 11.00000 -1.50000 AFIX 0 FLAT 0.01 N15 > C55 N15 5 0.127713 0.145587 -0.028837 11.00000 0.07812 0.05370 = 0.06273 0.00704 -0.01811 -0.02006 C15 1 0.140090 0.100913 -0.059214 11.00000 0.08600 0.05053 = 0.07620 -0.00285 -0.03547 -0.01177 AFIX 43 H15 2 0.108396 0.103217 -0.084945 11.00000 -1.20000 AFIX 0 C25 1 0.196501 0.051366 -0.055385 11.00000 0.10417 0.05000 = 0.12056 0.01217 -0.03708 -0.00021 AFIX 43 H25 2 0.203777 0.020148 -0.077892 11.00000 -1.20000 AFIX 0 C35 1 0.241399 0.048337 -0.018611 11.00000 0.10220 0.09377 = 0.14025 0.05494 -0.05079 -0.00815 AFIX 43 H35 2 0.280631 0.014438 -0.015046 11.00000 -1.20000 AFIX 0 C45 1 0.230942 0.092856 0.012877 11.00000 0.10544 0.14094 = 0.08189 0.06683 -0.04977 -0.05264 AFIX 43 H45 2 0.262639 0.091484 0.038509 11.00000 -1.20000 AFIX 0 C55 1 0.173140 0.140144 0.006729 11.00000 0.10856 0.09238 = 0.04203 0.01688 -0.01877 -0.04832 AFIX 43 H55 2 0.164838 0.171227 0.029382 11.00000 -1.20000 AFIX 0 SAME 0.01 N15 > C55 FLAT 0.01 N25 > C105 N25 5 0.145183 0.423924 -0.096065 11.00000 0.07227 0.04116 = 0.06212 0.00066 -0.00130 -0.00705 C65 1 0.101691 0.477983 -0.089498 11.00000 0.06003 0.05027 = 0.06713 -0.00066 0.00495 -0.00475 AFIX 43 H65 2 0.044195 0.472496 -0.071168 11.00000 -1.20000 AFIX 0 C75 1 0.134259 0.541158 -0.107412 11.00000 0.07244 0.04455 = 0.06088 -0.00178 -0.00273 0.00290 AFIX 43 H75 2 0.100361 0.577965 -0.101434 11.00000 -1.20000 AFIX 0 C85 1 0.216624 0.549426 -0.134005 11.00000 0.07558 0.04119 = 0.05616 0.00170 -0.01445 -0.01075 AFIX 43 H85 2 0.241099 0.592360 -0.147352 11.00000 -1.20000 AFIX 0 C95 1 0.263790 0.494897 -0.141263 11.00000 0.05344 0.06170 = 0.04200 -0.00059 -0.00863 -0.00634 AFIX 43 H95 2 0.321486 0.499394 -0.159250 11.00000 -1.20000 AFIX 0 C105 1 0.225852 0.433990 -0.122020 11.00000 0.06667 0.04482 = 0.05042 -0.00232 -0.00784 0.00057 AFIX 43 H105 2 0.258820 0.396560 -0.127424 11.00000 -1.20000 AFIX 0 RIGU N3A > C15B ISOR 0.01 N3A > C15B PART 1 SAME 0.01 N15 > C55 FLAT 0.01 N3A > C15A N3A 5 0.280602 0.263181 -0.077045 21.00000 0.06614 0.06360 = 0.09652 0.01799 -0.00612 0.00065 C11A 1 0.319420 0.222099 -0.105839 21.00000 0.09056 0.09815 = 0.08853 0.01175 0.01778 0.00529 AFIX 43 H11A 2 0.292848 0.209606 -0.130571 21.00000 -1.20000 AFIX 0 C12A 1 0.396314 0.195473 -0.102964 21.00000 0.11318 0.12839 = 0.15093 -0.02201 0.00862 0.02402 AFIX 43 H12A 2 0.422333 0.165835 -0.124819 21.00000 -1.20000 AFIX 0 C13A 1 0.432108 0.213895 -0.067522 21.00000 0.10477 0.14483 = 0.16820 0.01587 -0.02198 0.00569 AFIX 43 H13A 2 0.484753 0.196676 -0.063764 21.00000 -1.20000 AFIX 0 C14A 1 0.394503 0.256464 -0.037169 21.00000 0.13496 0.17068 = 0.17298 -0.01477 -0.06835 -0.00495 AFIX 43 H14A 2 0.420230 0.269806 -0.012383 21.00000 -1.20000 AFIX 0 C15A 1 0.318207 0.279951 -0.043036 21.00000 0.10300 0.11034 = 0.13952 -0.00515 -0.03487 -0.00841 AFIX 43 H15A 2 0.291275 0.309698 -0.021554 21.00000 -1.20000 AFIX 0 PART 2 SAME 0.01 N15 > C55 FLAT 0.01 N3B > C15B N3B 5 0.285789 0.258818 -0.098668 -21.00000 0.08369 0.08299 = 0.07766 -0.01430 -0.02007 0.00795 C11B 1 0.310837 0.204066 -0.115005 -21.00000 0.06895 0.06590 = 0.05385 0.00673 -0.00564 -0.00529 AFIX 43 H11B 2 0.271945 0.179291 -0.125235 -21.00000 -1.20000 AFIX 0 C12B 1 0.390413 0.180867 -0.118029 -21.00000 0.08412 0.09558 = 0.07727 -0.01805 -0.02070 0.01542 AFIX 43 H12B 2 0.406296 0.141105 -0.130114 -21.00000 -1.20000 AFIX 0 C13B 1 0.445259 0.216096 -0.103375 -21.00000 0.10070 0.12381 = 0.11220 -0.02919 -0.04385 0.00908 AFIX 43 H13B 2 0.500587 0.201034 -0.104856 -21.00000 -1.20000 AFIX 0 C14B 1 0.421930 0.272773 -0.086576 -21.00000 0.10749 0.13030 = 0.13261 -0.03746 -0.04347 0.00780 AFIX 43 H14B 2 0.460145 0.298319 -0.076449 -21.00000 -1.20000 AFIX 0 C15B 1 0.341548 0.292051 -0.084662 -21.00000 0.09924 0.10820 = 0.10472 -0.02700 -0.03508 0.00387 AFIX 43 H15B 2 0.324628 0.331646 -0.072567 -21.00000 -1.20000 AFIX 0 PART 0 SAME 0.01 N15 > C55 FLAT 0.01 N16 > C56 N16 5 -0.298655 0.215872 0.256678 11.00000 0.06806 0.04224 = 0.05606 -0.01372 -0.03008 0.01780 C16 1 -0.249611 0.230739 0.208140 11.00000 0.09492 0.04135 = 0.04728 -0.01850 -0.03624 0.03013 AFIX 43 H16 2 -0.261652 0.210211 0.181694 11.00000 -1.20000 AFIX 0 C26 1 -0.182653 0.273927 0.193906 11.00000 0.08301 0.04874 = 0.04979 0.00016 -0.01156 0.02479 AFIX 43 H26 2 -0.148761 0.283001 0.158643 11.00000 -1.20000 AFIX 0 C36 1 -0.165992 0.303699 0.232115 11.00000 0.07456 0.03289 = 0.09882 0.00377 -0.03783 0.00524 AFIX 43 H36 2 -0.120621 0.334634 0.223650 11.00000 -1.20000 AFIX 0 C46 1 -0.215261 0.288425 0.282418 11.00000 0.08520 0.03977 = 0.06377 -0.02088 -0.04159 0.02375 AFIX 43 H46 2 -0.204170 0.307756 0.309745 11.00000 -1.20000 AFIX 0 C56 1 -0.280545 0.245002 0.292689 11.00000 0.06826 0.04972 = 0.04428 -0.01567 -0.02247 0.02543 AFIX 43 H56 2 -0.315103 0.235036 0.327742 11.00000 -1.20000 AFIX 0 SAME 0.01 N15 > C55 FLAT 0.01 N26 > C106 N26 5 -0.595010 0.053497 0.312111 11.00000 0.12881 0.10116 = 0.09910 -0.04561 0.01091 -0.05079 C66 1 -0.628565 0.046051 0.273786 11.00000 0.11107 0.06996 = 0.09619 -0.02628 0.00808 -0.01841 AFIX 43 H66 2 -0.624530 0.082017 0.244875 11.00000 -1.20000 AFIX 0 C76 1 -0.669171 -0.010352 0.272704 11.00000 0.08598 0.09074 = 0.12682 -0.04152 -0.01570 -0.01805 AFIX 43 H76 2 -0.693044 -0.013400 0.244086 11.00000 -1.20000 AFIX 0 C86 1 -0.674141 -0.061148 0.313362 11.00000 0.12759 0.07294 = 0.12751 -0.03147 0.02480 -0.02880 AFIX 43 H86 2 -0.700961 -0.101277 0.313425 11.00000 -1.20000 AFIX 0 C96 1 -0.641267 -0.055663 0.354250 11.00000 0.13487 0.08310 = 0.09246 -0.01080 0.02337 0.01422 AFIX 43 H96 2 -0.645477 -0.091118 0.383565 11.00000 -1.20000 AFIX 0 C106 1 -0.601671 0.002564 0.352175 11.00000 0.12592 0.14989 = 0.08851 -0.03782 0.00073 -0.02705 AFIX 43 H106 2 -0.577934 0.006719 0.380618 11.00000 -1.20000 AFIX 0 RIGU N3C > C15D ISOR 0.01 N3C > C15D PART 3 SAME 0.01 N15 > C55 FLAT 0.01 N3C > C15C N3C 5 -0.393787 0.073916 0.373848 31.00000 0.13173 0.11246 = 0.09795 -0.02065 -0.04969 0.02700 C11C 1 -0.313456 0.066234 0.364178 31.00000 0.12663 0.10720 = 0.09815 -0.04578 -0.03632 0.01079 AFIX 43 H11C 2 -0.279824 0.086887 0.330630 31.00000 -1.20000 AFIX 0 C12C 1 -0.275003 0.030093 0.399669 31.00000 0.12570 0.08017 = 0.18859 0.00457 -0.03967 0.00990 AFIX 43 H12C 2 -0.215883 0.025665 0.391006 31.00000 -1.20000 AFIX 0 C13C 1 -0.321598 0.000962 0.446831 31.00000 0.12178 0.12418 = 0.17753 0.04236 -0.07104 0.01188 AFIX 43 H13C 2 -0.295581 -0.024481 0.472061 31.00000 -1.20000 AFIX 0 C14C 1 -0.406124 0.007436 0.459049 31.00000 0.14760 0.13950 = 0.16316 0.01793 -0.03083 0.03963 AFIX 43 H14C 2 -0.440459 -0.012884 0.492470 31.00000 -1.20000 AFIX 0 C15C 1 -0.439355 0.044727 0.420767 31.00000 0.11531 0.15887 = 0.14382 -0.00276 -0.01891 0.06179 AFIX 43 H15C 2 -0.498347 0.049895 0.428345 31.00000 -1.20000 AFIX 0 PART 4 SAME 0.01 N15 > C55 FLAT 0.01 N3D > C15D N3D 5 -0.406767 0.060903 0.376341 -31.00000 0.11627 0.09445 = 0.08111 -0.02538 -0.02612 0.02342 C11D 1 -0.380431 0.096511 0.405370 -31.00000 0.09370 0.06709 = 0.08087 -0.00597 -0.01536 0.00422 AFIX 43 H11D 2 -0.382323 0.143046 0.395689 -31.00000 -1.20000 AFIX 0 C12D 1 -0.350280 0.070712 0.448904 -31.00000 0.12423 0.09539 = 0.09520 -0.01085 -0.03463 -0.00838 AFIX 43 H12D 2 -0.331715 0.098523 0.468569 -31.00000 -1.20000 AFIX 0 C13D 1 -0.348005 0.004879 0.462629 -31.00000 0.06874 0.08735 = 0.06673 0.00237 -0.01388 0.00084 AFIX 43 H13D 2 -0.328369 -0.014764 0.492729 -31.00000 -1.20000 AFIX 0 C14D 1 -0.374003 -0.033500 0.433146 -31.00000 0.11941 0.09773 = 0.09308 -0.01747 -0.03005 0.00461 AFIX 43 H14D 2 -0.371544 -0.080097 0.441706 -31.00000 -1.20000 AFIX 0 C15D 1 -0.403526 -0.003566 0.391221 -31.00000 0.11035 0.09285 = 0.08035 -0.02960 -0.02154 0.00052 AFIX 43 H15D 2 -0.423043 -0.030626 0.371374 -31.00000 -1.20000 AFIX 0 RIGU N4C > C20D ISOR 0.01 N4C > C20D PART 5 SAME 0.01 N15 > C55 FLAT 0.01 N4C > C20C N4C 5 -0.517882 0.194844 0.196050 41.00000 0.09192 0.07601 = 0.09967 -0.00659 -0.03058 -0.00997 C16C 1 -0.482522 0.195406 0.145012 41.00000 0.09818 0.10409 = 0.10942 -0.01001 -0.02305 -0.01600 AFIX 43 H16C 2 -0.428529 0.177176 0.136586 41.00000 -1.20000 AFIX 0 C17C 1 -0.518071 0.220333 0.103506 41.00000 0.12374 0.09586 = 0.09628 -0.00260 -0.03407 -0.01256 AFIX 43 H17C 2 -0.489631 0.219612 0.067863 41.00000 -1.20000 AFIX 0 C18C 1 -0.594600 0.245646 0.115688 41.00000 0.17531 0.14453 = 0.10080 -0.01133 -0.05236 0.03771 AFIX 43 H18G 2 -0.621277 0.262778 0.088150 41.00000 -1.20000 AFIX 0 C19C 1 -0.634350 0.247198 0.166380 41.00000 0.13551 0.15877 = 0.11465 0.00353 -0.03998 0.02284 AFIX 43 H19C 2 -0.688372 0.265257 0.175259 41.00000 -1.20000 AFIX 0 C20C 1 -0.592806 0.221361 0.204507 41.00000 0.11056 0.12680 = 0.09799 0.01001 -0.02186 0.01194 AFIX 43 H20C 2 -0.620373 0.222646 0.240195 41.00000 -1.20000 AFIX 0 PART 6 SAME 0.01 N15 > C55 FLAT 0.01 N4D > C20D N4D 5 -0.540631 0.216431 0.211356 -41.00000 0.06487 0.09730 = 0.09813 -0.02457 -0.01522 -0.01953 C16D 1 -0.594193 0.264563 0.216818 -41.00000 0.10737 0.11513 = 0.09656 -0.01028 -0.02341 0.00741 AFIX 43 H16D 2 -0.604062 0.280661 0.248869 -41.00000 -1.20000 AFIX 0 C17D 1 -0.636954 0.293397 0.179982 -41.00000 0.13107 0.12384 = 0.12033 -0.00729 -0.03125 0.02301 AFIX 43 H17D 2 -0.674369 0.328098 0.186537 -41.00000 -1.20000 AFIX 0 C18D 1 -0.624172 0.270954 0.134389 -41.00000 0.13915 0.13312 = 0.11618 -0.00581 -0.04319 0.02418 AFIX 43 H18H 2 -0.653467 0.289106 0.108433 -41.00000 -1.20000 AFIX 0 C19D 1 -0.569056 0.222180 0.125920 -41.00000 0.12608 0.12224 = 0.11051 -0.03526 -0.05457 0.02048 AFIX 43 H19D 2 -0.557635 0.206282 0.093735 -41.00000 -1.20000 AFIX 0 C20D 1 -0.530435 0.196649 0.165414 -41.00000 0.13070 0.11714 = 0.11880 -0.02883 -0.04706 0.01468 AFIX 43 H20D 2 -0.493069 0.161743 0.159513 -41.00000 -1.20000 AFIX 0 PART 0 CU3 3 0.339483 0.649965 0.407175 11.00000 0.03402 0.02713 = 0.02469 -0.00594 -0.00625 0.00593 CU4 3 0.591834 0.389172 0.344390 11.00000 0.05209 0.03543 = 0.02636 -0.01013 -0.01844 0.02069 K3 4 0.206818 0.612577 0.302552 11.00000 0.09594 0.04879 = 0.06650 0.00452 -0.03709 0.00683 K4 4 0.331502 0.294411 0.459097 11.00000 0.08157 0.06985 = 0.07426 -0.01241 0.02141 0.00163 P3 6 0.450043 0.530619 0.344327 11.00000 0.03383 0.02254 = 0.02589 -0.00383 -0.00608 0.00569 N13 5 0.294744 0.568504 0.394579 11.00000 0.03093 0.03034 = 0.03123 -0.00819 -0.00442 0.00088 N23 5 0.450339 0.659110 0.354827 11.00000 0.03674 0.02422 = 0.03491 -0.00506 0.00052 -0.00049 N33 5 0.534216 0.435050 0.293863 11.00000 0.03925 0.02664 = 0.02372 -0.00657 -0.00987 0.01105 C13 1 0.338221 0.523581 0.366447 11.00000 0.03409 0.02561 = 0.03181 -0.00335 -0.00721 0.00179 C23 1 0.287121 0.472891 0.362557 11.00000 0.04522 0.02781 = 0.03665 -0.00453 -0.01030 -0.00064 C33 1 0.205035 0.487786 0.389312 11.00000 0.04295 0.03394 = 0.03759 -0.00172 -0.01082 -0.00584 C43 1 0.125161 0.459551 0.397121 11.00000 0.05137 0.05389 = 0.06260 -0.00917 -0.01617 -0.01841 AFIX 43 H43 2 0.118815 0.420708 0.384329 11.00000 -1.20000 AFIX 0 C53 1 0.057046 0.488406 0.423179 11.00000 0.03847 0.08746 = 0.09961 -0.03092 -0.00435 -0.01928 AFIX 43 H53 2 0.002804 0.469617 0.428359 11.00000 -1.20000 AFIX 0 C63 1 0.065513 0.545503 0.442563 11.00000 0.03394 0.08898 = 0.09344 -0.02764 0.00590 -0.00456 AFIX 43 H63 2 0.016680 0.564211 0.460998 11.00000 -1.20000 AFIX 0 C73 1 0.142096 0.575182 0.435738 11.00000 0.03731 0.05593 = 0.05296 -0.01878 -0.00052 -0.00049 AFIX 43 H73 2 0.146968 0.613979 0.448932 11.00000 -1.20000 AFIX 0 C83 1 0.213047 0.546127 0.408534 11.00000 0.03279 0.03800 = 0.03540 -0.00577 -0.00593 -0.00142 C93 1 0.308272 0.413630 0.337415 11.00000 0.06394 0.03052 = 0.06526 -0.01536 -0.01295 -0.00491 AFIX 137 H93A 2 0.311265 0.425985 0.299428 11.00000 -1.50000 H93B 2 0.264799 0.379202 0.353943 11.00000 -1.50000 H93C 2 0.362533 0.397086 0.342490 11.00000 -1.50000 AFIX 0 C103 1 0.487674 0.613742 0.324747 11.00000 0.03339 0.02514 = 0.03240 -0.00280 -0.00326 0.00569 C113 1 0.556605 0.639893 0.284033 11.00000 0.03487 0.03246 = 0.03712 -0.00149 -0.00054 0.00754 C123 1 0.562746 0.706274 0.288582 11.00000 0.03206 0.03294 = 0.04472 0.00045 -0.00305 0.00196 C133 1 0.615988 0.759950 0.259206 11.00000 0.03453 0.04358 = 0.05102 0.00474 0.00074 -0.00331 AFIX 43 H133 2 0.660310 0.754260 0.229963 11.00000 -1.20000 AFIX 0 C143 1 0.603628 0.820036 0.272922 11.00000 0.04595 0.03620 = 0.07097 0.00552 -0.00331 -0.01079 AFIX 43 H143 2 0.640243 0.856018 0.253519 11.00000 -1.20000 AFIX 0 C153 1 0.537134 0.829462 0.315577 11.00000 0.05729 0.03168 = 0.06827 -0.00576 -0.00641 -0.00791 AFIX 43 H153 2 0.529038 0.872037 0.323959 11.00000 -1.20000 AFIX 0 C163 1 0.483942 0.778642 0.345206 11.00000 0.05402 0.02850 = 0.05594 -0.01003 0.00106 -0.00391 AFIX 43 H163 2 0.439606 0.785511 0.374048 11.00000 -1.20000 AFIX 0 C173 1 0.496385 0.716041 0.332000 11.00000 0.03520 0.02616 = 0.03909 -0.00129 -0.00287 -0.00199 C183 1 0.615911 0.608961 0.242886 11.00000 0.04894 0.04603 = 0.05707 -0.00764 0.01206 0.00865 AFIX 137 H18I 2 0.606868 0.561077 0.251723 11.00000 -1.50000 H18J 2 0.673878 0.619688 0.242236 11.00000 -1.50000 H18K 2 0.605493 0.626037 0.207983 11.00000 -1.50000 AFIX 0 C193 1 0.482868 0.489095 0.291190 11.00000 0.03503 0.02682 = 0.02630 -0.00320 -0.00906 0.00909 C203 1 0.458785 0.504867 0.243607 11.00000 0.05035 0.03915 = 0.02964 -0.00514 -0.01449 0.01823 C213 1 0.496272 0.456962 0.214280 11.00000 0.04403 0.04439 = 0.02849 -0.00594 -0.01411 0.01499 C223 1 0.496761 0.444907 0.163888 11.00000 0.06581 0.06825 = 0.03247 -0.01338 -0.02218 0.02887 AFIX 43 H223 2 0.467380 0.472398 0.141667 11.00000 -1.20000 AFIX 0 C233 1 0.540366 0.392870 0.147682 11.00000 0.07657 0.08448 = 0.03593 -0.02935 -0.02456 0.03497 AFIX 43 H233 2 0.540986 0.384121 0.113781 11.00000 -1.20000 AFIX 0 C243 1 0.584260 0.352013 0.179822 11.00000 0.06752 0.06306 = 0.03705 -0.02419 -0.01325 0.02947 AFIX 43 H243 2 0.613273 0.315850 0.167330 11.00000 -1.20000 AFIX 0 C253 1 0.586584 0.362645 0.228662 11.00000 0.05327 0.04182 = 0.03278 -0.01188 -0.01232 0.02016 AFIX 43 H253 2 0.617324 0.335010 0.249901 11.00000 -1.20000 AFIX 0 C263 1 0.541733 0.416089 0.246414 11.00000 0.03916 0.03597 = 0.02459 -0.00638 -0.01068 0.00967 C273 1 0.404701 0.560191 0.226332 11.00000 0.08022 0.06418 = 0.04517 -0.01411 -0.03110 0.04531 AFIX 137 H27G 2 0.350269 0.542218 0.226115 11.00000 -1.50000 H27H 2 0.432271 0.583720 0.190625 11.00000 -1.50000 H27I 2 0.396346 0.590661 0.251006 11.00000 -1.50000 AFIX 0 C283 1 0.490943 0.491836 0.399138 11.00000 0.04370 0.02891 = 0.02696 -0.00529 -0.01017 0.00675 AFIX 137 H28G 2 0.469956 0.446130 0.410946 11.00000 -1.50000 H28H 2 0.472902 0.515587 0.428325 11.00000 -1.50000 H28I 2 0.552324 0.492596 0.388097 11.00000 -1.50000 AFIX 0 P4 6 0.654605 0.326729 0.459153 11.00000 0.04760 0.04105 = 0.02396 -0.00691 -0.01529 0.01826 N14 5 0.710337 0.286794 0.549930 11.00000 0.03398 0.02724 = 0.01935 -0.00323 -0.00790 0.00514 N24 5 0.700407 0.402984 0.359738 11.00000 0.04998 0.03336 = 0.02802 -0.00662 -0.01554 0.01208 N34 5 0.556802 0.303221 0.394440 11.00000 0.05085 0.03399 = 0.02930 -0.00572 -0.01693 0.01282 C14 1 0.707319 0.274451 0.501168 11.00000 0.04647 0.03630 = 0.02677 -0.00831 -0.01480 0.01750 C24 1 0.753907 0.220614 0.487966 11.00000 0.06009 0.04914 = 0.03399 -0.01964 -0.02017 0.02780 C34 1 0.788392 0.197026 0.531579 11.00000 0.04683 0.03643 = 0.03364 -0.00807 -0.01369 0.01591 C44 1 0.841417 0.145236 0.543973 11.00000 0.06630 0.04332 = 0.05600 -0.01756 -0.02564 0.03098 AFIX 43 H44 2 0.860691 0.116320 0.520100 11.00000 -1.20000 AFIX 0 C54 1 0.864879 0.136988 0.590707 11.00000 0.06965 0.04672 = 0.06810 -0.00853 -0.03829 0.03055 AFIX 43 H54 2 0.900351 0.101847 0.599168 11.00000 -1.20000 AFIX 0 C64 1 0.838000 0.178850 0.626091 11.00000 0.06898 0.04844 = 0.04922 -0.00241 -0.03489 0.01774 AFIX 43 H64 2 0.856460 0.172298 0.657880 11.00000 -1.20000 AFIX 0 C74 1 0.784842 0.229975 0.616061 11.00000 0.05205 0.03970 = 0.03282 -0.00627 -0.01940 0.00920 AFIX 43 H74 2 0.765648 0.257894 0.640751 11.00000 -1.20000 AFIX 0 C84 1 0.760304 0.239102 0.568118 11.00000 0.03393 0.02710 = 0.02801 -0.00299 -0.01000 0.00570 C94 1 0.768426 0.194904 0.437746 11.00000 0.12817 0.09849 = 0.04966 -0.04827 -0.04459 0.07321 AFIX 137 H94A 2 0.715834 0.195211 0.426660 11.00000 -1.50000 H94B 2 0.788355 0.149776 0.443635 11.00000 -1.50000 H94C 2 0.810608 0.222870 0.410018 11.00000 -1.50000 AFIX 0 C104 1 0.728883 0.370322 0.402611 11.00000 0.05411 0.03941 = 0.02621 -0.00940 -0.01889 0.01585 C114 1 0.814380 0.380457 0.395990 11.00000 0.05191 0.05381 = 0.03757 -0.00570 -0.02143 0.00484 C124 1 0.841294 0.421964 0.345432 11.00000 0.05513 0.04420 = 0.03997 -0.00655 -0.02000 0.00086 C134 1 0.919394 0.449710 0.314631 11.00000 0.05952 0.06900 = 0.06188 -0.00363 -0.02629 -0.01112 AFIX 43 H134 2 0.968370 0.442360 0.327619 11.00000 -1.20000 AFIX 0 C144 1 0.923244 0.487537 0.265523 11.00000 0.06915 0.06872 = 0.05945 0.00277 -0.01506 -0.02372 AFIX 43 H144 2 0.975449 0.507010 0.244678 11.00000 -1.20000 AFIX 0 C154 1 0.852078 0.498083 0.245450 11.00000 0.07845 0.04133 = 0.04274 0.00147 -0.01464 -0.01149 AFIX 43 H154 2 0.857235 0.523899 0.211001 11.00000 -1.20000 AFIX 0 C164 1 0.775422 0.472194 0.274144 11.00000 0.06098 0.03523 = 0.03752 -0.00608 -0.01941 0.00322 AFIX 43 H164 2 0.727446 0.479714 0.260128 11.00000 -1.20000 AFIX 0 C174 1 0.769236 0.434170 0.324894 11.00000 0.05475 0.03281 = 0.03181 -0.01088 -0.01728 0.00553 C184 1 0.870865 0.356549 0.432318 11.00000 0.06177 0.11511 = 0.05332 0.00852 -0.03355 -0.00177 AFIX 137 H18L 2 0.845315 0.365240 0.467699 11.00000 -1.50000 H18M 2 0.925381 0.379733 0.418322 11.00000 -1.50000 H18N 2 0.878615 0.309133 0.434546 11.00000 -1.50000 AFIX 0 C194 1 0.580282 0.279987 0.440901 11.00000 0.04634 0.04501 = 0.03099 -0.00314 -0.01457 0.01392 C204 1 0.535307 0.222685 0.470464 11.00000 0.06264 0.06055 = 0.05404 0.01410 -0.02593 0.00224 C214 1 0.481461 0.209097 0.439829 11.00000 0.06608 0.04271 = 0.06060 0.00587 -0.02728 0.00295 C224 1 0.418060 0.160656 0.447518 11.00000 0.08090 0.05343 = 0.08910 0.01213 -0.02942 -0.00701 AFIX 43 H224 2 0.406408 0.127171 0.478567 11.00000 -1.20000 AFIX 0 C234 1 0.374166 0.162266 0.410469 11.00000 0.07697 0.05129 = 0.09877 -0.01475 -0.02270 -0.00882 AFIX 43 H234 2 0.331310 0.129932 0.415781 11.00000 -1.20000 AFIX 0 C244 1 0.391260 0.211399 0.364013 11.00000 0.07744 0.06535 = 0.06801 -0.02839 -0.02674 -0.00303 AFIX 43 H244 2 0.359969 0.211288 0.338357 11.00000 -1.20000 AFIX 0 C254 1 0.452136 0.259419 0.355021 11.00000 0.06611 0.04832 = 0.04363 -0.01371 -0.01930 0.00378 AFIX 43 H254 2 0.463295 0.292089 0.323458 11.00000 -1.20000 AFIX 0 C264 1 0.497637 0.259230 0.393522 11.00000 0.04719 0.03797 = 0.04187 -0.01129 -0.01495 0.01322 C274 1 0.540080 0.181240 0.523263 11.00000 0.09519 0.12346 = 0.07650 0.05916 -0.04061 -0.02418 AFIX 137 H27J 2 0.590397 0.154650 0.518430 11.00000 -1.50000 H27K 2 0.490232 0.152171 0.537510 11.00000 -1.50000 H27L 2 0.542703 0.210053 0.548049 11.00000 -1.50000 AFIX 0 C284 1 0.597881 0.385583 0.494845 11.00000 0.06035 0.04927 = 0.03248 -0.00685 -0.01549 0.03049 AFIX 137 H28J 2 0.560755 0.362386 0.527920 11.00000 -1.50000 H28K 2 0.564376 0.412329 0.473145 11.00000 -1.50000 H28L 2 0.637543 0.414167 0.502957 11.00000 -1.50000 AFIX 0 SAME 0.01 N15 > C55 FLAT 0.01 N17 > C57 N17 5 0.285591 0.731689 0.253198 11.00000 0.07180 0.05192 = 0.04166 -0.00503 -0.01768 0.00649 C17 1 0.243034 0.782376 0.233888 11.00000 0.05423 0.06794 = 0.03510 -0.00728 -0.00803 0.00957 AFIX 43 H17 2 0.185076 0.775597 0.236711 11.00000 -1.20000 AFIX 0 C27 1 0.278155 0.843517 0.210268 11.00000 0.05580 0.06373 = 0.03506 -0.00474 -0.00952 0.02095 AFIX 43 H27 2 0.245353 0.878175 0.197306 11.00000 -1.20000 AFIX 0 C37 1 0.361158 0.853249 0.205883 11.00000 0.06523 0.05341 = 0.04980 -0.00376 -0.01139 0.00763 AFIX 43 H37 2 0.387679 0.894842 0.189216 11.00000 -1.20000 AFIX 0 C47 1 0.406005 0.802549 0.225713 11.00000 0.05476 0.06490 = 0.06369 -0.00810 -0.02255 0.01027 AFIX 43 H47 2 0.463865 0.808413 0.223695 11.00000 -1.20000 AFIX 0 C57 1 0.366012 0.743518 0.248397 11.00000 0.07469 0.05184 = 0.05698 -0.01108 -0.02771 0.02447 AFIX 43 H57 2 0.397939 0.708428 0.261685 11.00000 -1.20000 AFIX 0 SAME 0.01 N15 > C55 FLAT 0.01 N27 > C107 N27 5 0.049860 0.668052 0.307388 11.00000 0.07356 0.06330 = 0.10230 -0.01393 -0.02454 -0.00728 C67 1 -0.004819 0.619165 0.318759 11.00000 0.09521 0.07652 = 0.18416 -0.05221 -0.00893 -0.01266 AFIX 43 H67 2 0.016024 0.575976 0.319201 11.00000 -1.20000 AFIX 0 C77 1 -0.089414 0.626010 0.329978 11.00000 0.08183 0.10296 = 0.21452 -0.06832 0.00559 -0.02173 AFIX 43 H77 2 -0.125940 0.588620 0.337739 11.00000 -1.20000 AFIX 0 C87 1 -0.120262 0.686375 0.329888 11.00000 0.06625 0.11267 = 0.17288 -0.04654 -0.01774 -0.00562 AFIX 43 H87 2 -0.179081 0.692488 0.338314 11.00000 -1.20000 AFIX 0 C97 1 -0.066452 0.738228 0.317646 11.00000 0.09555 0.08259 = 0.19084 -0.02732 -0.04749 0.01190 AFIX 43 H97 2 -0.086286 0.781819 0.316039 11.00000 -1.20000 AFIX 0 C107 1 0.017279 0.726553 0.307610 11.00000 0.07981 0.06389 = 0.19531 -0.01510 -0.03224 -0.00675 AFIX 43 H107 2 0.054741 0.763296 0.300255 11.00000 -1.20000 AFIX 0 RIGU N3E > C15F ISOR 0.01 N3E > C15F PART 7 SAME 0.01 N15 > C55 FLAT 0.01 N3E > C15E N3E 5 0.189007 0.545763 0.227517 51.00000 0.06672 0.07639 = 0.08574 -0.00666 -0.03540 0.00068 C11E 1 0.195141 0.590929 0.184313 51.00000 0.05629 0.06265 = 0.07769 -0.01643 -0.03387 0.01381 AFIX 43 H11E 2 0.201066 0.635640 0.186723 51.00000 -1.20000 AFIX 0 C12E 1 0.193513 0.577483 0.135913 51.00000 0.07399 0.08580 = 0.07495 -0.02286 -0.01565 -0.00647 AFIX 43 H12E 2 0.198254 0.611424 0.105490 51.00000 -1.20000 AFIX 0 C13E 1 0.184826 0.513517 0.133863 51.00000 0.13959 0.10565 = 0.10125 -0.04394 -0.02250 -0.01521 AFIX 43 H13E 2 0.182997 0.502026 0.101225 51.00000 -1.20000 AFIX 0 C14E 1 0.178675 0.465489 0.177186 51.00000 0.13555 0.10018 = 0.12013 -0.03687 -0.02236 -0.00160 AFIX 43 H14E 2 0.172989 0.420523 0.175421 51.00000 -1.20000 AFIX 0 C15E 1 0.180884 0.483578 0.223632 51.00000 0.08714 0.07805 = 0.09512 -0.00172 -0.02449 -0.00613 AFIX 43 H15E 2 0.176416 0.450216 0.254399 51.00000 -1.20000 AFIX 0 PART 8 SAME 0.01 N15 > C55 FLAT 0.01 N3F > C15F N3F 5 0.171784 0.544008 0.227622 -51.00000 0.05098 0.06705 = 0.08046 -0.00809 -0.02722 0.00484 C11F 1 0.169433 0.583064 0.182767 -51.00000 0.10585 0.07295 = 0.09062 -0.01044 -0.03891 0.02746 AFIX 43 H11F 2 0.183671 0.628273 0.178711 -51.00000 -1.20000 AFIX 0 C12F 1 0.147739 0.563197 0.140980 -51.00000 0.12466 0.11947 = 0.08635 -0.02428 -0.03275 0.05046 AFIX 43 H12F 2 0.147212 0.593293 0.109095 -51.00000 -1.20000 AFIX 0 C13F 1 0.127384 0.498986 0.147776 -51.00000 0.12777 0.14751 = 0.11919 -0.06221 -0.04418 0.02068 AFIX 43 H13F 2 0.111284 0.483185 0.120294 -51.00000 -1.20000 AFIX 0 C14F 1 0.129519 0.456817 0.192986 -51.00000 0.11799 0.12727 = 0.11286 -0.04636 -0.00531 -0.01997 AFIX 43 H14F 2 0.115881 0.411387 0.197652 -51.00000 -1.20000 AFIX 0 C15F 1 0.151971 0.481489 0.232030 -51.00000 0.08491 0.08833 = 0.08821 -0.01405 0.00094 -0.02297 AFIX 43 H15F 2 0.153346 0.451949 0.264033 -51.00000 -1.20000 AFIX 0 PART 0 SAME 0.01 N15 > C55 FLAT 0.01 N18 > C58 N18 5 0.347466 0.390037 0.514763 11.00000 0.07617 0.06036 = 0.06012 0.00202 -0.00247 0.00901 C18 1 0.296659 0.440129 0.516339 11.00000 0.08109 0.05864 = 0.08163 0.01567 -0.01460 0.00796 AFIX 43 H18 2 0.278218 0.459015 0.485605 11.00000 -1.20000 AFIX 0 C28 1 0.269605 0.465797 0.561868 11.00000 0.10508 0.03726 = 0.18568 -0.01585 0.02376 -0.00124 AFIX 43 H28 2 0.233168 0.501997 0.563005 11.00000 -1.20000 AFIX 0 C38 1 0.297459 0.436936 0.604852 11.00000 0.13493 0.09643 = 0.10234 -0.06200 0.03048 -0.05252 AFIX 43 H38 2 0.279794 0.452642 0.637024 11.00000 -1.20000 AFIX 0 C48 1 0.349044 0.387086 0.602150 11.00000 0.12293 0.11392 = 0.09476 -0.00650 -0.04830 -0.06108 AFIX 43 H48 2 0.369516 0.367591 0.631950 11.00000 -1.20000 AFIX 0 C58 1 0.371899 0.364590 0.557260 11.00000 0.05460 0.07266 = 0.10676 0.02038 -0.02523 -0.01276 AFIX 43 H58 2 0.407873 0.328106 0.556160 11.00000 -1.20000 AFIX 0 SAME 0.01 N15 > C55 FLAT 0.01 N28 > C108 N28 5 0.269254 0.203947 0.559384 11.00000 0.09594 0.07081 = 0.06661 0.00929 -0.00060 -0.00180 C68 1 0.291389 0.191589 0.604823 11.00000 0.05961 0.08072 = 0.08753 0.00849 -0.00582 -0.00213 AFIX 43 H68 2 0.338059 0.215482 0.607703 11.00000 -1.20000 AFIX 0 C78 1 0.250734 0.146183 0.648066 11.00000 0.08616 0.09617 = 0.06773 0.01629 -0.02548 -0.01316 AFIX 43 H78 2 0.269100 0.138890 0.679907 11.00000 -1.20000 AFIX 0 C88 1 0.183982 0.111946 0.644572 11.00000 0.11425 0.08817 = 0.06900 0.01776 -0.02213 -0.03098 AFIX 43 H88 2 0.154569 0.080369 0.674026 11.00000 -1.20000 AFIX 0 C98 1 0.159694 0.123296 0.598560 11.00000 0.12585 0.08632 = 0.08288 0.01426 -0.03756 -0.03078 AFIX 43 H98 2 0.112981 0.099986 0.595090 11.00000 -1.20000 AFIX 0 C108 1 0.203951 0.169091 0.557186 11.00000 0.14644 0.07737 = 0.06450 0.00919 -0.03017 -0.00938 AFIX 43 H108 2 0.186950 0.176435 0.524874 11.00000 -1.20000 AFIX 0 SAME 0.01 N15 > C55 FLAT 0.01 N38 > C158 N38 5 0.165666 0.304908 0.469766 11.00000 0.08009 0.10298 = 0.14161 0.04836 0.01563 0.00886 C118 1 0.120580 0.275209 0.446543 11.00000 0.14074 0.12796 = 0.11122 0.03257 -0.05869 0.01949 AFIX 43 H118 2 0.147099 0.263757 0.413559 11.00000 -1.20000 AFIX 0 C128 1 0.035052 0.259327 0.467736 11.00000 0.11473 0.18768 = 0.12875 0.00619 -0.05741 0.03882 AFIX 43 H128 2 0.004219 0.237817 0.449607 11.00000 -1.20000 AFIX 0 C138 1 -0.001558 0.275333 0.514039 11.00000 0.06887 0.12192 = 0.16170 0.04486 -0.05398 -0.01126 AFIX 43 H138 2 -0.059352 0.264807 0.529318 11.00000 -1.20000 AFIX 0 C148 1 0.042140 0.306316 0.539679 11.00000 0.06269 0.10887 = 0.13797 0.01861 -0.00301 0.01247 AFIX 43 H148 2 0.016291 0.318051 0.572661 11.00000 -1.20000 AFIX 0 C158 1 0.124867 0.319981 0.516164 11.00000 0.06714 0.12073 = 0.16691 -0.01558 0.00827 0.00239 AFIX 43 H158 2 0.155992 0.341803 0.533930 11.00000 -1.20000 AFIX 0 RIGU N1G > C15H ISOR 0.01 N1G > C15H PART 9 SAME 0.01 N15 > C55 FLAT 0.01 N1G > C5G N1G 5 0.116142 0.192529 0.264514 61.00000 0.19455 0.18673 = 0.18212 -0.04805 -0.04637 0.03805 C1G 1 0.184348 0.192770 0.282087 61.00000 0.17932 0.17508 = 0.17580 -0.02982 -0.03712 0.01311 AFIX 43 H1G 2 0.217622 0.154702 0.283716 61.00000 -1.20000 AFIX 0 C2G 1 0.208285 0.246966 0.298093 61.00000 0.18090 0.19524 = 0.20883 -0.03410 -0.06898 0.00727 AFIX 43 H2G 2 0.257510 0.246582 0.310766 61.00000 -1.20000 AFIX 0 C3G 1 0.160852 0.300428 0.295492 61.00000 0.14800 0.15329 = 0.17464 -0.04914 -0.06285 -0.02661 AFIX 43 H3G 2 0.177457 0.338121 0.306270 61.00000 -1.20000 AFIX 0 C4G 1 0.090608 0.302357 0.278128 61.00000 0.13881 0.12354 = 0.13286 -0.01712 -0.03852 -0.00708 AFIX 43 H4G 2 0.056651 0.340048 0.276734 61.00000 -1.20000 AFIX 0 C5G 1 0.070908 0.246820 0.262579 61.00000 0.16226 0.13998 = 0.14391 -0.03994 -0.04832 -0.00317 AFIX 43 H5G 2 0.022016 0.246889 0.249602 61.00000 -1.20000 AFIX 0 PART 10 SAME 0.01 N15 > C55 FLAT 0.01 N1H > C5H N1H 5 0.095251 0.203926 0.273901 -61.00000 0.14042 0.13070 = 0.10475 -0.04597 -0.04575 0.00183 C1H 1 0.171290 0.215318 0.278621 -61.00000 0.09796 0.12460 = 0.12042 -0.04126 -0.00323 -0.00299 AFIX 43 H1H 2 0.214164 0.185191 0.269377 -61.00000 -1.20000 AFIX 0 C2H 1 0.190033 0.269556 0.296536 -61.00000 0.10835 0.12464 = 0.16529 -0.04559 -0.05343 -0.01243 AFIX 43 H2H 2 0.245187 0.277054 0.299584 -61.00000 -1.20000 AFIX 0 C3H 1 0.129345 0.311717 0.309645 -61.00000 0.13153 0.10453 = 0.10968 -0.03946 -0.03956 -0.01100 AFIX 43 H3H 2 0.141907 0.349192 0.322302 -61.00000 -1.20000 AFIX 0 C4H 1 0.051314 0.302327 0.305342 -61.00000 0.12033 0.09304 = 0.13532 -0.01107 -0.01818 0.01072 AFIX 43 H4H 2 0.008236 0.332329 0.314501 -61.00000 -1.20000 AFIX 0 C5H 1 0.036683 0.247653 0.287191 -61.00000 0.10177 0.10911 = 0.12850 -0.00789 -0.05456 -0.00285 AFIX 43 H5H 2 -0.018246 0.240133 0.283771 -61.00000 -1.20000 AFIX 0 PART 0 PART 11 SAME 0.01 N15 > C55 FLAT 0.01 N2G > C10G N2G 5 0.180283 0.068282 0.410928 71.00000 0.13097 0.15731 = 0.13831 -0.00136 -0.04766 0.00251 C6G 1 0.100265 0.073272 0.413565 71.00000 0.12215 0.16212 = 0.14098 -0.01740 -0.03444 0.01070 AFIX 43 H6G 2 0.083253 0.092441 0.382367 71.00000 -1.20000 AFIX 0 C7G 1 0.039288 0.052018 0.459519 71.00000 0.14607 0.20692 = 0.12289 -0.01153 -0.02855 0.02791 AFIX 43 H7G 2 -0.018490 0.056072 0.460003 71.00000 -1.20000 AFIX 0 C8G 1 0.063450 0.025667 0.503197 71.00000 0.12599 0.15524 = 0.13336 -0.00762 -0.02728 0.03249 AFIX 43 H8G 2 0.022596 0.011434 0.535527 71.00000 -1.20000 AFIX 0 C9G 1 0.145880 0.019029 0.501824 71.00000 0.12051 0.13411 = 0.11055 -0.01573 -0.02064 0.01640 AFIX 43 H9G 2 0.163735 -0.000576 0.532617 71.00000 -1.20000 AFIX 0 C10G 1 0.202348 0.041249 0.455079 71.00000 0.11304 0.15918 = 0.12118 0.00451 -0.03300 -0.00922 AFIX 43 H10G 2 0.260355 0.037256 0.453927 71.00000 -1.20000 AFIX 0 PART 12 SAME 0.01 N15 > C55 FLAT 0.01 N2H > C10H N2H 5 0.185076 0.034815 0.410474 -71.00000 0.13998 0.14452 = 0.15894 -0.03527 -0.02920 -0.01101 C6H 1 0.139240 0.081979 0.392228 -71.00000 0.14471 0.15098 = 0.15083 -0.03197 -0.03606 -0.00636 AFIX 43 H6H 2 0.143163 0.091741 0.355215 -71.00000 -1.20000 AFIX 0 C7H 1 0.085933 0.117946 0.423795 -71.00000 0.14980 0.13504 = 0.14835 -0.04055 -0.05522 -0.00151 AFIX 43 H7H 2 0.053741 0.152074 0.409450 -71.00000 -1.20000 AFIX 0 C8H 1 0.081442 0.102644 0.475812 -71.00000 0.14637 0.13591 = 0.13556 -0.03670 -0.02548 0.02270 AFIX 43 H8H 2 0.044497 0.125922 0.499076 -71.00000 -1.20000 AFIX 0 C9H 1 0.127970 0.055197 0.495699 -71.00000 0.17459 0.13025 = 0.14009 -0.03725 -0.05413 0.00956 AFIX 43 H9H 2 0.124929 0.045358 0.532605 -71.00000 -1.20000 AFIX 0 C10H 1 0.180014 0.021062 0.462042 -71.00000 0.12429 0.12693 = 0.15506 -0.02508 -0.04153 -0.00382 AFIX 43 H10H 2 0.212910 -0.012920 0.475855 -71.00000 -1.20000 AFIX 0 PART 13 SAME 0.01 N15 > C55 FLAT 0.01 N3G > C15G N3G 5 0.687580 0.510404 0.014156 81.00000 0.15417 0.10548 = 0.10832 -0.02746 -0.04355 0.00719 C11G 1 0.701980 0.492548 -0.032070 81.00000 0.10646 0.12523 = 0.09607 -0.02567 -0.02591 0.01469 AFIX 43 H11G 2 0.730070 0.452596 -0.036000 81.00000 -1.20000 AFIX 0 C12G 1 0.678196 0.529127 -0.075021 81.00000 0.10080 0.10241 = 0.10139 -0.03081 -0.04459 0.00486 AFIX 43 H12G 2 0.689389 0.514904 -0.107910 81.00000 -1.20000 AFIX 0 C13G 1 0.638447 0.585870 -0.068905 81.00000 0.15573 0.13201 = 0.12334 -0.02457 -0.05677 0.03280 AFIX 43 H13G 2 0.621255 0.611923 -0.097922 81.00000 -1.20000 AFIX 0 C14G 1 0.622867 0.606015 -0.022507 81.00000 0.12778 0.08871 = 0.11923 -0.03147 -0.04861 0.02213 AFIX 43 H14G 2 0.595679 0.646230 -0.018226 81.00000 -1.20000 AFIX 0 C15G 1 0.647275 0.566991 0.017896 81.00000 0.15345 0.11588 = 0.11220 -0.03440 -0.04902 0.01039 AFIX 43 H15G 2 0.635141 0.580450 0.051110 81.00000 -1.20000 AFIX 0 PART 14 SAME 0.01 N15 > C55 FLAT 0.01 N3H > C15H N3H 5 0.695758 0.569598 -0.049182 -81.00000 0.12163 0.18052 = 0.10572 -0.01343 -0.03861 -0.05460 C11H 1 0.627272 0.560543 -0.064345 -81.00000 0.10862 0.14448 = 0.09377 0.00414 -0.03763 -0.02259 AFIX 43 H11H 2 0.627984 0.575360 -0.100652 -81.00000 -1.20000 AFIX 0 C12H 1 0.555165 0.531135 -0.031090 -81.00000 0.07294 0.06344 = 0.06250 -0.01138 -0.03385 -0.00340 AFIX 43 H12H 2 0.507179 0.525514 -0.043814 -81.00000 -1.20000 AFIX 0 C13H 1 0.554521 0.510580 0.019910 -81.00000 0.06005 0.09113 = 0.05831 -0.01038 -0.01727 -0.00519 AFIX 43 H13H 2 0.505127 0.490365 0.044078 -81.00000 -1.20000 AFIX 0 C14H 1 0.622963 0.518178 0.037411 -81.00000 0.07394 0.10150 = 0.07436 -0.01921 -0.02818 -0.00224 AFIX 43 H14H 2 0.623056 0.502936 0.073548 -81.00000 -1.20000 AFIX 0 C15H 1 0.692719 0.548578 0.001610 -81.00000 0.09407 0.12971 = 0.09500 -0.02732 -0.02918 -0.01964 AFIX 43 H15H 2 0.741014 0.554812 0.013851 -81.00000 -1.20000 AFIX 0 HKLF 4 REM l0950a REM R1 = 0.0587 for 26012 Fo > 4sig(Fo) and 0.0964 for all 39483 data REM 2490 parameters refined using 4113 restraints END WGHT 0.0773 10.8559 REM Highest difference peak 0.859, deepest hole -0.635, 1-sigma level 0.071 Q1 1 -0.1843 0.1204 -0.1015 11.00000 0.05 0.86 Q2 1 0.1808 0.3044 0.0080 11.00000 0.05 0.85 Q3 1 0.1926 0.2609 0.0432 11.00000 0.05 0.83 Q4 1 0.0253 0.0093 0.4750 11.00000 0.05 0.77 Q5 1 0.4033 0.1975 0.0272 11.00000 0.05 0.73 Q6 1 0.3186 0.4281 0.6066 11.00000 0.05 0.63 Q7 1 -0.7021 0.2230 0.2585 11.00000 0.05 0.63 Q8 1 0.3608 0.3010 0.4810 11.00000 0.05 0.60 Q9 1 -0.5225 0.2244 0.0280 11.00000 0.05 0.58 Q10 1 0.3392 0.1980 0.0753 11.00000 0.05 0.57 Q11 1 0.1318 0.2903 0.4468 11.00000 0.05 0.57 Q12 1 0.1399 0.2535 0.4027 11.00000 0.05 0.57 Q13 1 0.3570 0.4037 0.5723 11.00000 0.05 0.53 Q14 1 -0.3084 -0.0111 0.4232 11.00000 0.05 0.52 Q15 1 0.0725 0.0534 0.5015 11.00000 0.05 0.50 Q16 1 -0.6428 0.2150 0.1151 11.00000 0.05 0.48 Q17 1 0.1016 0.0497 0.4644 11.00000 0.05 0.48 Q18 1 -0.3789 0.1287 0.0663 11.00000 0.05 0.48 Q19 1 0.0634 0.2308 0.4041 11.00000 0.05 0.47 Q20 1 0.2037 0.3044 0.2357 11.00000 0.05 0.47 ; _shelx_res_checksum 9321 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Cu1 Cu -0.17538(2) 0.15355(2) -0.09319(2) 0.03150(9) Uani 1 1 d . . . . . Cu2 Cu -0.08030(3) 0.11676(2) 0.14696(2) 0.03681(10) Uani 1 1 d . . . . . K1 K 0.10669(6) 0.27965(5) -0.06768(5) 0.0738(3) Uani 1 1 d . . . . . K2 K -0.44581(9) 0.13572(6) 0.28007(6) 0.0990(5) Uani 1 1 d . . . . . P1 P -0.05319(5) 0.03135(4) -0.14806(3) 0.02726(16) Uani 1 1 d . . . . . N11 N -0.06198(16) 0.16377(12) -0.14358(10) 0.0304(5) Uani 1 1 d . . . . . N21 N -0.21163(16) 0.06919(13) -0.10440(10) 0.0327(6) Uani 1 1 d . . . . . N31 N 0.03514(17) -0.06178(12) -0.20074(10) 0.0339(6) Uani 1 1 d . . . . . C11 C -0.01230(19) 0.11321(14) -0.15928(12) 0.0282(6) Uani 1 1 d . . . . . C21 C 0.0717(2) 0.13255(16) -0.18107(13) 0.0369(7) Uani 1 1 d . . . . . C31 C 0.0749(2) 0.20022(16) -0.17951(13) 0.0383(8) Uani 1 1 d . . . . . C41 C 0.1388(2) 0.24932(19) -0.19629(18) 0.0557(10) Uani 1 1 d . . . . . H41 H 0.194782 0.238698 -0.211413 0.067 Uiso 1 1 calc R U . . . C51 C 0.1195(3) 0.3123(2) -0.1906(2) 0.0689(13) Uani 1 1 d . . . . . H51 H 0.162489 0.345579 -0.201977 0.083 Uiso 1 1 calc R U . . . C61 C 0.0373(3) 0.3286(2) -0.1683(2) 0.0698(13) Uani 1 1 d . . . . . H61 H 0.025636 0.372954 -0.165255 0.084 Uiso 1 1 calc R U . . . C71 C -0.0269(3) 0.28233(17) -0.15062(17) 0.0518(10) Uani 1 1 d . . . . . H71 H -0.082141 0.293908 -0.134870 0.062 Uiso 1 1 calc R U . . . C81 C -0.0082(2) 0.21698(15) -0.15659(13) 0.0353(7) Uani 1 1 d . . . . . C91 C 0.1451(2) 0.0919(2) -0.20095(18) 0.0570(11) Uani 1 1 d . . . . . H91A H 0.139215 0.048059 -0.178151 0.085 Uiso 1 1 calc R U . . . H91B H 0.197130 0.113404 -0.200337 0.085 Uiso 1 1 calc R U . . . H91C H 0.146781 0.087661 -0.237318 0.085 Uiso 1 1 calc R U . . . C101 C -0.1647(2) 0.02768(15) -0.13447(12) 0.0319(7) Uani 1 1 d . . . . . C111 C -0.2143(2) -0.01895(18) -0.14587(14) 0.0437(8) Uani 1 1 d . . . . . C121 C -0.2978(2) -0.0040(2) -0.12129(15) 0.0494(10) Uani 1 1 d . . . . . C131 C -0.3785(3) -0.0327(3) -0.11599(19) 0.0751(15) Uani 1 1 d . . . . . H131 H -0.384258 -0.069075 -0.131847 0.090 Uiso 1 1 calc R U . . . C141 C -0.4473(3) -0.0060(3) -0.0873(2) 0.0850(18) Uani 1 1 d . . . . . H141 H -0.501004 -0.025191 -0.082889 0.102 Uiso 1 1 calc R U . . . C151 C -0.4416(3) 0.0479(3) -0.06450(18) 0.0734(15) Uani 1 1 d . . . . . H151 H -0.491287 0.064994 -0.045545 0.088 Uiso 1 1 calc R U . . . C161 C -0.3659(2) 0.0768(2) -0.06877(15) 0.0521(10) Uani 1 1 d . . . . . H161 H -0.362036 0.114180 -0.053641 0.062 Uiso 1 1 calc R U . . . C171 C -0.2934(2) 0.04904(18) -0.09654(13) 0.0410(8) Uani 1 1 d . . . . . C181 C -0.1891(3) -0.0745(2) -0.17455(19) 0.0677(13) Uani 1 1 d . . . . . H18A H -0.175285 -0.057469 -0.212853 0.102 Uiso 1 1 calc R U . . . H18B H -0.235456 -0.106911 -0.165071 0.102 Uiso 1 1 calc R U . . . H18C H -0.139894 -0.095528 -0.164482 0.102 Uiso 1 1 calc R U . . . C191 C -0.0097(2) -0.00436(14) -0.20380(12) 0.0297(6) Uani 1 1 d . . . . . C201 C -0.0209(2) 0.02016(15) -0.25425(12) 0.0341(7) Uani 1 1 d . . . . . C211 C 0.0186(2) -0.02526(16) -0.28524(12) 0.0373(7) Uani 1 1 d . . . . . C221 C 0.0282(3) -0.0303(2) -0.33869(14) 0.0556(11) Uani 1 1 d . . . . . H221 H 0.005580 0.001606 -0.362096 0.067 Uiso 1 1 calc R U . . . C231 C 0.0710(4) -0.0825(2) -0.35563(17) 0.0798(17) Uani 1 1 d . . . . . H231 H 0.076437 -0.087347 -0.391144 0.096 Uiso 1 1 calc R U . . . C241 C 0.1068(4) -0.1286(3) -0.32278(18) 0.090(2) Uani 1 1 d . . . . . H241 H 0.137439 -0.163276 -0.336675 0.107 Uiso 1 1 calc R U . . . C251 C 0.0989(3) -0.1254(2) -0.27054(16) 0.0637(13) Uani 1 1 d . . . . . H251 H 0.123916 -0.157026 -0.248305 0.076 Uiso 1 1 calc R U . . . C261 C 0.0528(2) -0.07384(16) -0.25127(13) 0.0397(8) Uani 1 1 d . . . . . C271 C -0.0672(3) 0.07980(17) -0.27230(14) 0.0452(9) Uani 1 1 d . . . . . H27A H -0.125044 0.066978 -0.270232 0.068 Uiso 1 1 calc R U . . . H27B H -0.039494 0.099713 -0.308990 0.068 Uiso 1 1 calc R U . . . H27C H -0.067399 0.111722 -0.249485 0.068 Uiso 1 1 calc R U . . . C281 C -0.0213(2) -0.01463(16) -0.09152(12) 0.0345(7) Uani 1 1 d . . . . . H28A H -0.036016 -0.061323 -0.086980 0.052 Uiso 1 1 calc R U . . . H28B H -0.049907 0.001767 -0.059710 0.052 Uiso 1 1 calc R U . . . H28C H 0.039507 -0.009375 -0.097100 0.052 Uiso 1 1 calc R U . . . P2 P -0.15624(5) 0.17684(4) 0.03644(3) 0.03293(18) Uani 1 1 d . . . . . N12 N -0.04433(19) 0.19677(13) 0.09197(11) 0.0399(7) Uani 1 1 d . . . . . N22 N -0.19687(17) 0.10533(13) 0.13889(10) 0.0331(6) Uani 1 1 d . . . . . N32 N -0.22523(16) 0.21499(12) -0.04939(9) 0.0307(6) Uani 1 1 d . . . . . C12 C -0.0838(2) 0.22616(16) 0.05351(12) 0.0349(7) Uani 1 1 d . . . . . C22 C -0.0531(2) 0.28982(16) 0.02885(13) 0.0392(8) Uani 1 1 d . . . . . C32 C 0.0103(2) 0.30151(18) 0.05407(15) 0.0452(8) Uani 1 1 d . . . . . C42 C 0.0668(3) 0.3546(2) 0.04784(18) 0.0638(12) Uani 1 1 d . . . . . H42 H 0.065695 0.393916 0.022651 0.077 Uiso 1 1 calc R U . . . C52 C 0.1231(3) 0.3486(3) 0.0786(2) 0.0810(15) Uani 1 1 d . . . . . H52 H 0.161999 0.383614 0.074163 0.097 Uiso 1 1 calc R U . . . C62 C 0.1243(3) 0.2907(3) 0.1171(2) 0.0837(16) Uani 1 1 d . . . . . H62 H 0.163433 0.288167 0.138404 0.100 Uiso 1 1 calc R U . . . C72 C 0.0704(3) 0.2386(2) 0.12436(19) 0.0670(13) Uani 1 1 d . . . . . H72 H 0.071377 0.200207 0.150489 0.080 Uiso 1 1 calc R U . . . C82 C 0.0135(2) 0.24318(18) 0.09212(15) 0.0460(9) Uani 1 1 d . . . . . C92 C -0.0780(3) 0.33906(19) -0.01422(15) 0.0523(10) Uani 1 1 d . . . . . H92A H -0.093911 0.315863 -0.039308 0.078 Uiso 1 1 calc R U . . . H92B H -0.030606 0.369418 -0.032899 0.078 Uiso 1 1 calc R U . . . H92C H -0.125652 0.363927 0.001532 0.078 Uiso 1 1 calc R U . . . C102 C -0.2236(2) 0.12764(17) 0.09371(13) 0.0415(8) Uani 1 1 d . . . . . C112 C -0.3040(3) 0.1062(3) 0.09783(17) 0.0753(16) Uani 1 1 d . . . . . C122 C -0.3302(3) 0.0675(2) 0.14956(15) 0.0587(11) Uani 1 1 d . . . . . C132 C -0.4041(3) 0.0308(3) 0.17837(19) 0.0861(18) Uani 1 1 d . . . . . H132 H -0.449637 0.028558 0.162589 0.103 Uiso 1 1 calc R U . . . C142 C -0.4092(3) -0.0014(2) 0.22928(17) 0.0646(12) Uani 1 1 d . . . . . H142 H -0.458620 -0.026203 0.248865 0.078 Uiso 1 1 calc R U . . . C152 C -0.3426(3) 0.00175(17) 0.25274(14) 0.0495(9) Uani 1 1 d . . . . . H152 H -0.347853 -0.020519 0.288283 0.059 Uiso 1 1 calc R U . . . C162 C -0.2697(2) 0.03630(16) 0.22560(13) 0.0404(8) Uani 1 1 d . . . . . H162 H -0.224887 0.038124 0.242016 0.048 Uiso 1 1 calc R U . . . C172 C -0.2628(2) 0.06887(15) 0.17313(13) 0.0368(7) Uani 1 1 d . . . . . C182 C -0.3544(4) 0.1167(4) 0.0568(2) 0.162(4) Uani 1 1 d . . . . . H18D H -0.347727 0.162603 0.037979 0.242 Uiso 1 1 calc R U . . . H18E H -0.413675 0.106543 0.074204 0.242 Uiso 1 1 calc R U . . . H18F H -0.334476 0.087622 0.031536 0.242 Uiso 1 1 calc R U . . . C192 C -0.21858(19) 0.22606(16) -0.00086(11) 0.0318(7) Uani 1 1 d . . . . . C202 C -0.2721(2) 0.27435(18) 0.01739(13) 0.0396(8) Uani 1 1 d . . . . . C212 C -0.3154(2) 0.29561(19) -0.02269(13) 0.0439(9) Uani 1 1 d . . . . . C222 C -0.3777(3) 0.3420(2) -0.02926(17) 0.0625(12) Uani 1 1 d . . . . . H222 H -0.399311 0.367404 -0.003014 0.075 Uiso 1 1 calc R U . . . C232 C -0.4067(3) 0.3498(3) -0.07416(19) 0.0781(16) Uani 1 1 d . . . . . H232 H -0.447880 0.381598 -0.079173 0.094 Uiso 1 1 calc R U . . . C242 C -0.3771(3) 0.3120(2) -0.11283(17) 0.0722(14) Uani 1 1 d . . . . . H242 H -0.398995 0.318229 -0.143305 0.087 Uiso 1 1 calc R U . . . C252 C -0.3165(3) 0.2658(2) -0.10744(14) 0.0543(11) Uani 1 1 d . . . . . H252 H -0.296938 0.239847 -0.133602 0.065 Uiso 1 1 calc R U . . . C262 C -0.2846(2) 0.25802(17) -0.06244(12) 0.0372(7) Uani 1 1 d . . . . . C272 C -0.2845(3) 0.2977(2) 0.06817(14) 0.0559(11) Uani 1 1 d . . . . . H27D H -0.326069 0.269049 0.095800 0.084 Uiso 1 1 calc R U . . . H27E H -0.304501 0.342911 0.063703 0.084 Uiso 1 1 calc R U . . . H27F H -0.231219 0.296613 0.078470 0.084 Uiso 1 1 calc R U . . . C282 C -0.0955(2) 0.12250(17) -0.00242(14) 0.0419(8) Uani 1 1 d . . . . . H28D H -0.133096 0.091223 -0.009424 0.063 Uiso 1 1 calc R U . . . H28E H -0.057138 0.098375 0.017056 0.063 Uiso 1 1 calc R U . . . H28F H -0.063087 0.148269 -0.036073 0.063 Uiso 1 1 calc R U . . . N15 N 0.1277(2) 0.14559(17) -0.02884(14) 0.0669(10) Uani 1 1 d D . . . . C15 C 0.1401(3) 0.10091(19) -0.05921(16) 0.0693(13) Uani 1 1 d D . . . . H15 H 0.108396 0.103217 -0.084945 0.083 Uiso 1 1 calc R U . . . C25 C 0.1965(3) 0.0514(2) -0.0554(2) 0.0939(18) Uani 1 1 d D . . . . H25 H 0.203777 0.020148 -0.077892 0.113 Uiso 1 1 calc R U . . . C35 C 0.2414(4) 0.0483(3) -0.0186(3) 0.119(3) Uani 1 1 d D . . . . H35 H 0.280631 0.014438 -0.015046 0.143 Uiso 1 1 calc R U . . . C45 C 0.2309(4) 0.0929(3) 0.0129(2) 0.116(3) Uani 1 1 d D . . . . H45 H 0.262639 0.091484 0.038509 0.139 Uiso 1 1 calc R U . . . C55 C 0.1731(3) 0.1401(3) 0.00673(16) 0.0843(17) Uani 1 1 d D . . . . H55 H 0.164838 0.171227 0.029382 0.101 Uiso 1 1 calc R U . . . N25 N 0.1452(2) 0.42392(16) -0.09606(13) 0.0626(10) Uani 1 1 d D . . . . C65 C 0.1017(3) 0.47798(18) -0.08950(13) 0.0642(12) Uani 1 1 d D . . . . H65 H 0.044195 0.472496 -0.071168 0.077 Uiso 1 1 calc R U . . . C75 C 0.1343(3) 0.54116(19) -0.10741(15) 0.0629(12) Uani 1 1 d D . . . . H75 H 0.100361 0.577965 -0.101434 0.076 Uiso 1 1 calc R U . . . C85 C 0.2166(3) 0.54943(19) -0.13401(15) 0.0593(11) Uani 1 1 d D . . . . H85 H 0.241099 0.592360 -0.147352 0.071 Uiso 1 1 calc R U . . . C95 C 0.2638(2) 0.49490(18) -0.14126(14) 0.0541(10) Uani 1 1 d D . . . . H95 H 0.321486 0.499394 -0.159250 0.065 Uiso 1 1 calc R U . . . C105 C 0.2259(2) 0.43399(18) -0.12202(14) 0.0561(10) Uani 1 1 d D . . . . H105 H 0.258820 0.396560 -0.127424 0.067 Uiso 1 1 calc R U . . . N3A N 0.2806(4) 0.2632(3) -0.0770(3) 0.083(2) Uani 0.783(12) 1 d D U P A 1 C11A C 0.3194(5) 0.2221(4) -0.1058(3) 0.104(3) Uani 0.783(12) 1 d D U P A 1 H11A H 0.292848 0.209606 -0.130571 0.124 Uiso 0.783(12) 1 calc R U P A 1 C12A C 0.3963(6) 0.1955(4) -0.1030(4) 0.139(4) Uani 0.783(12) 1 d D U P A 1 H12A H 0.422333 0.165835 -0.124819 0.167 Uiso 0.783(12) 1 calc R U P A 1 C13A C 0.4321(6) 0.2139(5) -0.0675(5) 0.148(4) Uani 0.783(12) 1 d D U P A 1 H13A H 0.484753 0.196676 -0.063764 0.177 Uiso 0.783(12) 1 calc R U P A 1 C14A C 0.3945(6) 0.2565(5) -0.0372(5) 0.157(5) Uani 0.783(12) 1 d D U P A 1 H14A H 0.420230 0.269806 -0.012383 0.188 Uiso 0.783(12) 1 calc R U P A 1 C15A C 0.3182(5) 0.2800(4) -0.0430(4) 0.119(3) Uani 0.783(12) 1 d D U P A 1 H15A H 0.291275 0.309698 -0.021554 0.143 Uiso 0.783(12) 1 calc R U P A 1 N3B N 0.2858(12) 0.2588(12) -0.0987(9) 0.082(7) Uani 0.217(12) 1 d D U P A 2 C11B C 0.3108(14) 0.2041(11) -0.1150(8) 0.067(6) Uani 0.217(12) 1 d D U P A 2 H11B H 0.271945 0.179291 -0.125235 0.080 Uiso 0.217(12) 1 calc R U P A 2 C12B C 0.3904(15) 0.1809(10) -0.1180(9) 0.086(7) Uani 0.217(12) 1 d D U P A 2 H12B H 0.406296 0.141105 -0.130114 0.103 Uiso 0.217(12) 1 calc R U P A 2 C13B C 0.4453(13) 0.2161(12) -0.1034(11) 0.108(8) Uani 0.217(12) 1 d D U P A 2 H13B H 0.500587 0.201034 -0.104856 0.130 Uiso 0.217(12) 1 calc R U P A 2 C14B C 0.4219(14) 0.2728(12) -0.0866(13) 0.119(9) Uani 0.217(12) 1 d D U P A 2 H14B H 0.460145 0.298319 -0.076449 0.143 Uiso 0.217(12) 1 calc R U P A 2 C15B C 0.3415(15) 0.2921(10) -0.0847(12) 0.101(8) Uani 0.217(12) 1 d D U P A 2 H15B H 0.324628 0.331646 -0.072567 0.122 Uiso 0.217(12) 1 calc R U P A 2 N16 N -0.2987(2) 0.21587(14) 0.25668(13) 0.0525(8) Uani 1 1 d D . . . . C16 C -0.2496(3) 0.23074(16) 0.20814(14) 0.0569(11) Uani 1 1 d D . . . . H16 H -0.261652 0.210211 0.181694 0.068 Uiso 1 1 calc R U . . . C26 C -0.1827(3) 0.27393(18) 0.19391(16) 0.0631(12) Uani 1 1 d D . . . . H26 H -0.148761 0.283001 0.158643 0.076 Uiso 1 1 calc R U . . . C36 C -0.1660(3) 0.30370(18) 0.23211(19) 0.0682(13) Uani 1 1 d D . . . . H36 H -0.120621 0.334634 0.223650 0.082 Uiso 1 1 calc R U . . . C46 C -0.2153(3) 0.28842(18) 0.28242(16) 0.0576(11) Uani 1 1 d D . . . . H46 H -0.204170 0.307756 0.309745 0.069 Uiso 1 1 calc R U . . . C56 C -0.2805(2) 0.24500(18) 0.29269(15) 0.0520(10) Uani 1 1 d D . . . . H56 H -0.315103 0.235036 0.327742 0.062 Uiso 1 1 calc R U . . . N26 N -0.5950(3) 0.0535(3) 0.3121(2) 0.112(2) Uani 1 1 d D . . . . C66 C -0.6286(3) 0.0461(2) 0.2738(2) 0.0966(19) Uani 1 1 d D . . . . H66 H -0.624530 0.082017 0.244875 0.116 Uiso 1 1 calc R U . . . C76 C -0.6692(3) -0.0104(3) 0.2727(3) 0.100(2) Uani 1 1 d D . . . . H76 H -0.693044 -0.013400 0.244086 0.120 Uiso 1 1 calc R U . . . C86 C -0.6741(4) -0.0611(3) 0.3134(3) 0.117(3) Uani 1 1 d D . . . . H86 H -0.700961 -0.101277 0.313425 0.141 Uiso 1 1 calc R U . . . C96 C -0.6413(4) -0.0557(3) 0.3542(3) 0.114(2) Uani 1 1 d D . . . . H96 H -0.645477 -0.091118 0.383565 0.136 Uiso 1 1 calc R U . . . C106 C -0.6017(4) 0.0026(4) 0.3522(2) 0.124(3) Uani 1 1 d D . . . . H106 H -0.577934 0.006719 0.380618 0.148 Uiso 1 1 calc R U . . . N3C N -0.3938(6) 0.0739(4) 0.3738(3) 0.111(3) Uani 0.739(6) 1 d D U P B 3 C11C C -0.3135(5) 0.0662(3) 0.3642(3) 0.106(3) Uani 0.739(6) 1 d D U P B 3 H11C H -0.279824 0.086887 0.330630 0.127 Uiso 0.739(6) 1 calc R U P B 3 C12C C -0.2750(5) 0.0301(4) 0.3997(4) 0.136(4) Uani 0.739(6) 1 d D U P B 3 H12C H -0.215883 0.025665 0.391006 0.163 Uiso 0.739(6) 1 calc R U P B 3 C13C C -0.3216(6) 0.0010(4) 0.4468(4) 0.145(5) Uani 0.739(6) 1 d D U P B 3 H13C H -0.295581 -0.024481 0.472061 0.174 Uiso 0.739(6) 1 calc R U P B 3 C14C C -0.4061(6) 0.0074(5) 0.4590(4) 0.159(5) Uani 0.739(6) 1 d D U P B 3 H14C H -0.440459 -0.012884 0.492470 0.190 Uiso 0.739(6) 1 calc R U P B 3 C15C C -0.4394(5) 0.0447(4) 0.4208(4) 0.146(4) Uani 0.739(6) 1 d D U P B 3 H15C H -0.498347 0.049895 0.428345 0.176 Uiso 0.739(6) 1 calc R U P B 3 N3D N -0.4068(11) 0.0609(9) 0.3763(6) 0.096(7) Uani 0.261(6) 1 d D U P B 4 C11D C -0.3804(10) 0.0965(7) 0.4054(7) 0.083(5) Uani 0.261(6) 1 d D U P B 4 H11D H -0.382323 0.143046 0.395689 0.099 Uiso 0.261(6) 1 calc R U P B 4 C12D C -0.3503(11) 0.0707(8) 0.4489(7) 0.104(6) Uani 0.261(6) 1 d D U P B 4 H12D H -0.331715 0.098523 0.468569 0.125 Uiso 0.261(6) 1 calc R U P B 4 C13D C -0.3480(11) 0.0049(8) 0.4626(6) 0.077(5) Uani 0.261(6) 1 d D U P B 4 H13D H -0.328369 -0.014764 0.492729 0.093 Uiso 0.261(6) 1 calc R U P B 4 C14D C -0.3740(11) -0.0335(7) 0.4331(7) 0.103(6) Uani 0.261(6) 1 d D U P B 4 H14D H -0.371544 -0.080097 0.441706 0.123 Uiso 0.261(6) 1 calc R U P B 4 C15D C -0.4035(11) -0.0036(9) 0.3912(6) 0.093(6) Uani 0.261(6) 1 d D U P B 4 H15D H -0.423043 -0.030626 0.371374 0.112 Uiso 0.261(6) 1 calc R U P B 4 N4C N -0.5179(6) 0.1948(5) 0.1960(4) 0.089(3) Uani 0.573(14) 1 d D U P B 5 C16C C -0.4825(7) 0.1954(4) 0.1450(4) 0.106(4) Uani 0.573(14) 1 d D U P B 5 H16C H -0.428529 0.177176 0.136586 0.127 Uiso 0.573(14) 1 calc R U P B 5 C17C C -0.5181(8) 0.2203(5) 0.1035(4) 0.106(4) Uani 0.573(14) 1 d D U P B 5 H17C H -0.489631 0.219612 0.067863 0.127 Uiso 0.573(14) 1 calc R U P B 5 C18C C -0.5946(8) 0.2456(6) 0.1157(5) 0.139(5) Uani 0.573(14) 1 d D U P B 5 H18G H -0.621277 0.262778 0.088150 0.167 Uiso 0.573(14) 1 calc R U P B 5 C19C C -0.6343(7) 0.2472(8) 0.1664(5) 0.139(5) Uani 0.573(14) 1 d D U P B 5 H19C H -0.688372 0.265257 0.175259 0.167 Uiso 0.573(14) 1 calc R U P B 5 C20C C -0.5928(6) 0.2214(7) 0.2045(4) 0.117(5) Uani 0.573(14) 1 d D U P B 5 H20C H -0.620373 0.222646 0.240195 0.141 Uiso 0.573(14) 1 calc R U P B 5 N4D N -0.5406(7) 0.2164(6) 0.2114(5) 0.087(4) Uani 0.427(14) 1 d D U P B 6 C16D C -0.5942(8) 0.2646(8) 0.2168(5) 0.108(5) Uani 0.427(14) 1 d D U P B 6 H16D H -0.604062 0.280661 0.248869 0.130 Uiso 0.427(14) 1 calc R U P B 6 C17D C -0.6370(8) 0.2934(8) 0.1800(6) 0.128(6) Uani 0.427(14) 1 d D U P B 6 H17D H -0.674369 0.328098 0.186537 0.153 Uiso 0.427(14) 1 calc R U P B 6 C18D C -0.6242(10) 0.2710(8) 0.1344(6) 0.130(6) Uani 0.427(14) 1 d D U P B 6 H18H H -0.653467 0.289106 0.108433 0.156 Uiso 0.427(14) 1 calc R U P B 6 C19D C -0.5691(12) 0.2222(7) 0.1259(6) 0.114(6) Uani 0.427(14) 1 d D U P B 6 H19D H -0.557635 0.206282 0.093735 0.136 Uiso 0.427(14) 1 calc R U P B 6 C20D C -0.5304(11) 0.1966(7) 0.1654(6) 0.119(6) Uani 0.427(14) 1 d D U P B 6 H20D H -0.493069 0.161743 0.159513 0.142 Uiso 0.427(14) 1 calc R U P B 6 Cu3 Cu 0.33948(2) 0.64997(2) 0.40718(2) 0.02875(9) Uani 1 1 d . . . . . Cu4 Cu 0.59183(3) 0.38917(2) 0.34439(2) 0.03615(10) Uani 1 1 d . . . . . K3 K 0.20682(7) 0.61258(5) 0.30255(4) 0.0697(3) Uani 1 1 d . . . . . K4 K 0.33150(8) 0.29441(6) 0.45910(5) 0.0827(4) Uani 1 1 d . . . . . P3 P 0.45004(5) 0.53062(4) 0.34433(3) 0.02785(16) Uani 1 1 d . . . . . N13 N 0.29474(16) 0.56850(12) 0.39458(10) 0.0311(6) Uani 1 1 d . . . . . N23 N 0.45034(16) 0.65911(12) 0.35483(10) 0.0337(6) Uani 1 1 d . . . . . N33 N 0.53422(16) 0.43505(12) 0.29386(9) 0.0294(5) Uani 1 1 d . . . . . C13 C 0.33822(19) 0.52358(15) 0.36645(12) 0.0310(6) Uani 1 1 d . . . . . C23 C 0.2871(2) 0.47289(16) 0.36256(13) 0.0367(7) Uani 1 1 d . . . . . C33 C 0.2050(2) 0.48779(16) 0.38931(13) 0.0386(7) Uani 1 1 d . . . . . C43 C 0.1252(3) 0.4596(2) 0.39712(17) 0.0556(10) Uani 1 1 d . . . . . H43 H 0.118815 0.420708 0.384329 0.067 Uiso 1 1 calc R U . . . C53 C 0.0570(3) 0.4884(3) 0.4232(2) 0.0753(15) Uani 1 1 d . . . . . H53 H 0.002804 0.469617 0.428359 0.090 Uiso 1 1 calc R U . . . C63 C 0.0655(3) 0.5455(3) 0.4426(2) 0.0745(14) Uani 1 1 d . . . . . H63 H 0.016680 0.564211 0.460998 0.089 Uiso 1 1 calc R U . . . C73 C 0.1421(2) 0.5752(2) 0.43574(16) 0.0495(9) Uani 1 1 d . . . . . H73 H 0.146968 0.613979 0.448932 0.059 Uiso 1 1 calc R U . . . C83 C 0.2130(2) 0.54613(16) 0.40853(13) 0.0360(7) Uani 1 1 d . . . . . C93 C 0.3083(3) 0.41363(18) 0.33741(17) 0.0528(10) Uani 1 1 d . . . . . H93A H 0.311265 0.425985 0.299428 0.079 Uiso 1 1 calc R U . . . H93B H 0.264799 0.379202 0.353943 0.079 Uiso 1 1 calc R U . . . H93C H 0.362533 0.397086 0.342490 0.079 Uiso 1 1 calc R U . . . C103 C 0.48767(19) 0.61374(15) 0.32475(12) 0.0316(7) Uani 1 1 d . . . . . C113 C 0.5566(2) 0.63989(16) 0.28403(13) 0.0372(7) Uani 1 1 d . . . . . C123 C 0.5627(2) 0.70627(16) 0.28858(14) 0.0389(8) Uani 1 1 d . . . . . C133 C 0.6160(2) 0.75995(18) 0.25921(15) 0.0469(9) Uani 1 1 d . . . . . H133 H 0.660310 0.754260 0.229963 0.056 Uiso 1 1 calc R U . . . C143 C 0.6036(2) 0.82004(19) 0.27292(17) 0.0551(10) Uani 1 1 d . . . . . H143 H 0.640243 0.856018 0.253519 0.066 Uiso 1 1 calc R U . . . C153 C 0.5371(3) 0.82946(19) 0.31558(17) 0.0544(10) Uani 1 1 d . . . . . H153 H 0.529038 0.872037 0.323959 0.065 Uiso 1 1 calc R U . . . C163 C 0.4839(2) 0.77864(17) 0.34521(16) 0.0484(9) Uani 1 1 d . . . . . H163 H 0.439606 0.785511 0.374048 0.058 Uiso 1 1 calc R U . . . C173 C 0.4964(2) 0.71604(15) 0.33200(13) 0.0353(7) Uani 1 1 d . . . . . C183 C 0.6159(2) 0.60896(19) 0.24289(16) 0.0556(11) Uani 1 1 d . . . . . H18I H 0.606868 0.561077 0.251723 0.083 Uiso 1 1 calc R U . . . H18J H 0.673878 0.619688 0.242236 0.083 Uiso 1 1 calc R U . . . H18K H 0.605493 0.626037 0.207983 0.083 Uiso 1 1 calc R U . . . C193 C 0.48287(19) 0.48909(14) 0.29119(12) 0.0295(6) Uani 1 1 d . . . . . C203 C 0.4588(2) 0.50487(17) 0.24361(13) 0.0394(8) Uani 1 1 d . . . . . C213 C 0.4963(2) 0.45696(17) 0.21428(13) 0.0384(8) Uani 1 1 d . . . . . C223 C 0.4968(3) 0.4449(2) 0.16389(14) 0.0537(10) Uani 1 1 d . . . . . H223 H 0.467380 0.472398 0.141667 0.064 Uiso 1 1 calc R U . . . C233 C 0.5404(3) 0.3929(2) 0.14768(15) 0.0618(12) Uani 1 1 d . . . . . H233 H 0.540986 0.384121 0.113781 0.074 Uiso 1 1 calc R U . . . C243 C 0.5843(3) 0.3520(2) 0.17982(15) 0.0542(10) Uani 1 1 d . . . . . H243 H 0.613273 0.315850 0.167330 0.065 Uiso 1 1 calc R U . . . C253 C 0.5866(2) 0.36264(17) 0.22866(13) 0.0420(8) Uani 1 1 d . . . . . H253 H 0.617324 0.335010 0.249901 0.050 Uiso 1 1 calc R U . . . C263 C 0.5417(2) 0.41609(16) 0.24641(12) 0.0328(7) Uani 1 1 d . . . . . C273 C 0.4047(3) 0.5602(2) 0.22633(16) 0.0606(12) Uani 1 1 d . . . . . H27G H 0.350269 0.542218 0.226115 0.091 Uiso 1 1 calc R U . . . H27H H 0.432271 0.583720 0.190625 0.091 Uiso 1 1 calc R U . . . H27I H 0.396346 0.590661 0.251006 0.091 Uiso 1 1 calc R U . . . C283 C 0.4909(2) 0.49184(15) 0.39914(12) 0.0331(7) Uani 1 1 d . . . . . H28G H 0.469956 0.446130 0.410946 0.050 Uiso 1 1 calc R U . . . H28H H 0.472902 0.515587 0.428325 0.050 Uiso 1 1 calc R U . . . H28I H 0.552324 0.492596 0.388097 0.050 Uiso 1 1 calc R U . . . P4 P 0.65461(6) 0.32673(4) 0.45915(3) 0.0366(2) Uani 1 1 d . . . . . N14 N 0.71034(15) 0.28679(12) 0.54993(9) 0.0269(5) Uani 1 1 d . . . . . N24 N 0.70041(18) 0.40298(13) 0.35974(10) 0.0362(6) Uani 1 1 d . . . . . N34 N 0.55680(18) 0.30322(13) 0.39444(10) 0.0370(6) Uani 1 1 d . . . . . C14 C 0.7073(2) 0.27445(16) 0.50117(12) 0.0355(7) Uani 1 1 d . . . . . C24 C 0.7539(2) 0.22061(18) 0.48797(13) 0.0450(9) Uani 1 1 d . . . . . C34 C 0.7884(2) 0.19703(17) 0.53158(13) 0.0384(8) Uani 1 1 d . . . . . C44 C 0.8414(3) 0.14524(19) 0.54397(16) 0.0527(10) Uani 1 1 d . . . . . H44 H 0.860691 0.116320 0.520100 0.063 Uiso 1 1 calc R U . . . C54 C 0.8649(3) 0.1370(2) 0.59071(17) 0.0585(11) Uani 1 1 d . . . . . H54 H 0.900351 0.101847 0.599168 0.070 Uiso 1 1 calc R U . . . C64 C 0.8380(3) 0.17885(19) 0.62609(16) 0.0532(10) Uani 1 1 d . . . . . H64 H 0.856460 0.172298 0.657880 0.064 Uiso 1 1 calc R U . . . C74 C 0.7848(2) 0.22997(17) 0.61606(13) 0.0402(8) Uani 1 1 d . . . . . H74 H 0.765648 0.257894 0.640751 0.048 Uiso 1 1 calc R U . . . C84 C 0.76030(19) 0.23910(15) 0.56812(12) 0.0297(6) Uani 1 1 d . . . . . C94 C 0.7684(4) 0.1949(3) 0.43775(17) 0.0845(18) Uani 1 1 d . . . . . H94A H 0.715834 0.195211 0.426660 0.127 Uiso 1 1 calc R U . . . H94B H 0.788355 0.149776 0.443635 0.127 Uiso 1 1 calc R U . . . H94C H 0.810608 0.222870 0.410018 0.127 Uiso 1 1 calc R U . . . C104 C 0.7289(2) 0.37032(17) 0.40261(12) 0.0381(8) Uani 1 1 d . . . . . C114 C 0.8144(2) 0.38046(19) 0.39599(14) 0.0464(9) Uani 1 1 d . . . . . C124 C 0.8413(2) 0.42196(18) 0.34543(14) 0.0452(8) Uani 1 1 d . . . . . C134 C 0.9194(3) 0.4497(2) 0.31463(18) 0.0625(11) Uani 1 1 d . . . . . H134 H 0.968370 0.442360 0.327619 0.075 Uiso 1 1 calc R U . . . C144 C 0.9232(3) 0.4875(2) 0.26552(18) 0.0676(12) Uani 1 1 d . . . . . H144 H 0.975449 0.507010 0.244678 0.081 Uiso 1 1 calc R U . . . C154 C 0.8521(3) 0.49808(19) 0.24545(16) 0.0554(10) Uani 1 1 d . . . . . H154 H 0.857235 0.523899 0.211001 0.066 Uiso 1 1 calc R U . . . C164 C 0.7754(3) 0.47219(17) 0.27414(14) 0.0435(8) Uani 1 1 d . . . . . H164 H 0.727446 0.479714 0.260128 0.052 Uiso 1 1 calc R U . . . C174 C 0.7692(2) 0.43417(16) 0.32489(13) 0.0380(8) Uani 1 1 d . . . . . C184 C 0.8709(3) 0.3565(3) 0.43232(18) 0.0767(15) Uani 1 1 d . . . . . H18L H 0.845315 0.365240 0.467699 0.115 Uiso 1 1 calc R U . . . H18M H 0.925381 0.379733 0.418322 0.115 Uiso 1 1 calc R U . . . H18N H 0.878615 0.309133 0.434546 0.115 Uiso 1 1 calc R U . . . C194 C 0.5803(2) 0.27999(18) 0.44090(13) 0.0407(8) Uani 1 1 d . . . . . C204 C 0.5353(3) 0.2227(2) 0.47046(17) 0.0606(11) Uani 1 1 d . . . . . C214 C 0.4815(3) 0.2091(2) 0.43983(17) 0.0567(10) Uani 1 1 d . . . . . C224 C 0.4181(3) 0.1607(2) 0.4475(2) 0.0765(14) Uani 1 1 d . . . . . H224 H 0.406408 0.127171 0.478567 0.092 Uiso 1 1 calc R U . . . C234 C 0.3742(3) 0.1623(2) 0.4105(2) 0.0753(14) Uani 1 1 d . . . . . H234 H 0.331310 0.129932 0.415781 0.090 Uiso 1 1 calc R U . . . C244 C 0.3913(3) 0.2114(2) 0.36401(19) 0.0665(12) Uani 1 1 d . . . . . H244 H 0.359969 0.211288 0.338357 0.080 Uiso 1 1 calc R U . . . C254 C 0.4521(3) 0.2594(2) 0.35502(16) 0.0510(9) Uani 1 1 d . . . . . H254 H 0.463295 0.292089 0.323458 0.061 Uiso 1 1 calc R U . . . C264 C 0.4976(2) 0.25923(17) 0.39352(14) 0.0413(8) Uani 1 1 d . . . . . C274 C 0.5401(4) 0.1812(3) 0.5233(2) 0.106(2) Uani 1 1 d . . . . . H27J H 0.590397 0.154650 0.518430 0.158 Uiso 1 1 calc R U . . . H27K H 0.490232 0.152171 0.537510 0.158 Uiso 1 1 calc R U . . . H27L H 0.542703 0.210053 0.548049 0.158 Uiso 1 1 calc R U . . . C284 C 0.5979(2) 0.38558(18) 0.49485(14) 0.0473(9) Uani 1 1 d . . . . . H28J H 0.560755 0.362386 0.527920 0.071 Uiso 1 1 calc R U . . . H28K H 0.564376 0.412329 0.473145 0.071 Uiso 1 1 calc R U . . . H28L H 0.637543 0.414167 0.502957 0.071 Uiso 1 1 calc R U . . . N17 N 0.2856(2) 0.73169(15) 0.25320(11) 0.0551(8) Uani 1 1 d D . . . . C17 C 0.2430(2) 0.78238(18) 0.23389(11) 0.0535(10) Uani 1 1 d D . . . . H17 H 0.185076 0.775597 0.236711 0.064 Uiso 1 1 calc R U . . . C27 C 0.2782(2) 0.84352(19) 0.21027(12) 0.0528(10) Uani 1 1 d D . . . . H27 H 0.245353 0.878175 0.197306 0.063 Uiso 1 1 calc R U . . . C37 C 0.3612(2) 0.85325(19) 0.20588(15) 0.0576(10) Uani 1 1 d D . . . . H37 H 0.387679 0.894842 0.189216 0.069 Uiso 1 1 calc R U . . . C47 C 0.4060(3) 0.8025(2) 0.22571(16) 0.0605(11) Uani 1 1 d D . . . . H47 H 0.463865 0.808413 0.223695 0.073 Uiso 1 1 calc R U . . . C57 C 0.3660(3) 0.74352(19) 0.24840(15) 0.0594(11) Uani 1 1 d D . . . . H57 H 0.397939 0.708428 0.261685 0.071 Uiso 1 1 calc R U . . . N27 N 0.0499(2) 0.6681(2) 0.30739(17) 0.0794(12) Uani 1 1 d D . . . . C67 C -0.0048(4) 0.6192(3) 0.3188(2) 0.119(3) Uani 1 1 d D . . . . H67 H 0.016024 0.575976 0.319201 0.143 Uiso 1 1 calc R U . . . C77 C -0.0894(4) 0.6260(3) 0.3300(3) 0.135(3) Uani 1 1 d D . . . . H77 H -0.125940 0.588620 0.337739 0.162 Uiso 1 1 calc R U . . . C87 C -0.1203(3) 0.6864(3) 0.3299(3) 0.117(2) Uani 1 1 d D . . . . H87 H -0.179081 0.692488 0.338314 0.140 Uiso 1 1 calc R U . . . C97 C -0.0665(4) 0.7382(3) 0.3176(3) 0.121(3) Uani 1 1 d D . . . . H97 H -0.086286 0.781819 0.316039 0.145 Uiso 1 1 calc R U . . . C107 C 0.0173(3) 0.7266(3) 0.3076(3) 0.115(2) Uani 1 1 d D . . . . H107 H 0.054741 0.763296 0.300255 0.138 Uiso 1 1 calc R U . . . N3E N 0.1890(12) 0.5458(11) 0.2275(6) 0.075(6) Uani 0.325(18) 1 d D U P C 7 C11E C 0.1951(10) 0.5909(8) 0.1843(7) 0.062(4) Uani 0.325(18) 1 d D U P C 7 H11E H 0.201066 0.635640 0.186723 0.075 Uiso 0.325(18) 1 calc R U P C 7 C12E C 0.1935(12) 0.5775(7) 0.1359(6) 0.078(5) Uani 0.325(18) 1 d D U P C 7 H12E H 0.198254 0.611424 0.105490 0.093 Uiso 0.325(18) 1 calc R U P C 7 C13E C 0.1848(17) 0.5135(8) 0.1339(7) 0.113(7) Uani 0.325(18) 1 d D U P C 7 H13E H 0.182997 0.502026 0.101225 0.136 Uiso 0.325(18) 1 calc R U P C 7 C14E C 0.1787(18) 0.4655(7) 0.1772(8) 0.118(7) Uani 0.325(18) 1 d D U P C 7 H14E H 0.172989 0.420523 0.175421 0.142 Uiso 0.325(18) 1 calc R U P C 7 C15E C 0.1809(14) 0.4836(10) 0.2236(7) 0.088(6) Uani 0.325(18) 1 d D U P C 7 H15E H 0.176416 0.450216 0.254399 0.106 Uiso 0.325(18) 1 calc R U P C 7 N3F N 0.1718(6) 0.5440(5) 0.2276(3) 0.065(2) Uani 0.675(18) 1 d D U P C 8 C11F C 0.1694(7) 0.5831(5) 0.1828(4) 0.088(3) Uani 0.675(18) 1 d D U P C 8 H11F H 0.183671 0.628273 0.178711 0.106 Uiso 0.675(18) 1 calc R U P C 8 C12F C 0.1477(9) 0.5632(6) 0.1410(4) 0.109(4) Uani 0.675(18) 1 d D U P C 8 H12F H 0.147212 0.593293 0.109095 0.131 Uiso 0.675(18) 1 calc R U P C 8 C13F C 0.1274(9) 0.4990(6) 0.1478(4) 0.124(4) Uani 0.675(18) 1 d D U P C 8 H13F H 0.111284 0.483185 0.120294 0.149 Uiso 0.675(18) 1 calc R U P C 8 C14F C 0.1295(8) 0.4568(5) 0.1930(5) 0.120(4) Uani 0.675(18) 1 d D U P C 8 H14F H 0.115881 0.411387 0.197652 0.144 Uiso 0.675(18) 1 calc R U P C 8 C15F C 0.1520(6) 0.4815(5) 0.2320(4) 0.091(3) Uani 0.675(18) 1 d D U P C 8 H15F H 0.153346 0.451949 0.264033 0.109 Uiso 0.675(18) 1 calc R U P C 8 N18 N 0.3475(2) 0.39004(17) 0.51476(15) 0.0701(11) Uani 1 1 d D . . . . C18 C 0.2967(3) 0.4401(2) 0.5163(2) 0.0790(15) Uani 1 1 d D . . . . H18 H 0.278218 0.459015 0.485605 0.095 Uiso 1 1 calc R U . . . C28 C 0.2696(3) 0.4658(2) 0.5619(3) 0.121(3) Uani 1 1 d D . . . . H28 H 0.233168 0.501997 0.563005 0.145 Uiso 1 1 calc R U . . . C38 C 0.2975(4) 0.4369(3) 0.6049(3) 0.115(3) Uani 1 1 d D . . . . H38 H 0.279794 0.452642 0.637024 0.138 Uiso 1 1 calc R U . . . C48 C 0.3490(4) 0.3871(3) 0.6021(2) 0.108(2) Uani 1 1 d D . . . . H48 H 0.369516 0.367591 0.631950 0.129 Uiso 1 1 calc R U . . . C58 C 0.3719(3) 0.3646(2) 0.5573(2) 0.0821(17) Uani 1 1 d D . . . . H58 H 0.407873 0.328106 0.556160 0.099 Uiso 1 1 calc R U . . . N28 N 0.2693(3) 0.20395(19) 0.55938(16) 0.0844(13) Uani 1 1 d D . . . . C68 C 0.2914(3) 0.1916(2) 0.60482(19) 0.0816(15) Uani 1 1 d D . . . . H68 H 0.338059 0.215482 0.607703 0.098 Uiso 1 1 calc R U . . . C78 C 0.2507(3) 0.1462(2) 0.64807(18) 0.0865(16) Uani 1 1 d D . . . . H78 H 0.269100 0.138890 0.679907 0.104 Uiso 1 1 calc R U . . . C88 C 0.1840(3) 0.1119(2) 0.64457(19) 0.0946(18) Uani 1 1 d D . . . . H88 H 0.154569 0.080369 0.674026 0.114 Uiso 1 1 calc R U . . . C98 C 0.1597(4) 0.1233(3) 0.5986(2) 0.100(2) Uani 1 1 d D . . . . H98 H 0.112981 0.099986 0.595090 0.120 Uiso 1 1 calc R U . . . C108 C 0.2040(4) 0.1691(2) 0.5572(2) 0.0984(19) Uani 1 1 d D . . . . H108 H 0.186950 0.176435 0.524874 0.118 Uiso 1 1 calc R U . . . N38 N 0.1657(3) 0.3049(3) 0.4698(3) 0.126(2) Uani 1 1 d D . . . . C118 C 0.1206(5) 0.2752(3) 0.4465(3) 0.130(3) Uani 1 1 d D . . . . H118 H 0.147099 0.263757 0.413559 0.156 Uiso 1 1 calc R U . . . C128 C 0.0351(5) 0.2593(3) 0.4677(3) 0.145(3) Uani 1 1 d D . . . . H128 H 0.004219 0.237817 0.449607 0.174 Uiso 1 1 calc R U . . . C138 C -0.0016(4) 0.2753(3) 0.5140(3) 0.123(3) Uani 1 1 d D . . . . H138 H -0.059352 0.264807 0.529318 0.147 Uiso 1 1 calc R U . . . C148 C 0.0421(3) 0.3063(3) 0.5397(3) 0.113(2) Uani 1 1 d D . . . . H148 H 0.016291 0.318051 0.572661 0.136 Uiso 1 1 calc R U . . . C158 C 0.1249(3) 0.3200(3) 0.5162(3) 0.127(3) Uani 1 1 d D . . . . H158 H 0.155992 0.341803 0.533930 0.152 Uiso 1 1 calc R U . . . N1G N 0.1161(15) 0.1925(9) 0.2645(9) 0.187(8) Uani 0.46(3) 1 d D U P D 9 C1G C 0.1843(14) 0.1928(12) 0.2821(9) 0.179(9) Uani 0.46(3) 1 d D U P D 9 H1G H 0.217622 0.154702 0.283716 0.214 Uiso 0.46(3) 1 calc R U P D 9 C2G C 0.2083(12) 0.2470(14) 0.2981(9) 0.192(9) Uani 0.46(3) 1 d D U P D 9 H2G H 0.257510 0.246582 0.310766 0.230 Uiso 0.46(3) 1 calc R U P D 9 C3G C 0.1609(15) 0.3004(10) 0.2955(9) 0.152(8) Uani 0.46(3) 1 d D U P D 9 H3G H 0.177457 0.338121 0.306270 0.182 Uiso 0.46(3) 1 calc R U P D 9 C4G C 0.0906(16) 0.3024(8) 0.2781(10) 0.132(7) Uani 0.46(3) 1 d D U P D 9 H4G H 0.056651 0.340048 0.276734 0.158 Uiso 0.46(3) 1 calc R U P D 9 C5G C 0.0709(14) 0.2468(9) 0.2626(10) 0.145(7) Uani 0.46(3) 1 d D U P D 9 H5G H 0.022016 0.246889 0.249602 0.174 Uiso 0.46(3) 1 calc R U P D 9 N1H N 0.0953(9) 0.2039(6) 0.2739(5) 0.119(5) Uani 0.54(3) 1 d D U P D 10 C1H C 0.1713(8) 0.2153(8) 0.2786(6) 0.116(5) Uani 0.54(3) 1 d D U P D 10 H1H H 0.214164 0.185191 0.269377 0.139 Uiso 0.54(3) 1 calc R U P D 10 C2H C 0.1900(9) 0.2696(8) 0.2965(6) 0.127(6) Uani 0.54(3) 1 d D U P D 10 H2H H 0.245187 0.277054 0.299584 0.152 Uiso 0.54(3) 1 calc R U P D 10 C3H C 0.1293(10) 0.3117(6) 0.3096(6) 0.111(5) Uani 0.54(3) 1 d D U P D 10 H3H H 0.141907 0.349192 0.322302 0.133 Uiso 0.54(3) 1 calc R U P D 10 C4H C 0.0513(10) 0.3023(6) 0.3053(8) 0.120(5) Uani 0.54(3) 1 d D U P D 10 H4H H 0.008236 0.332329 0.314501 0.144 Uiso 0.54(3) 1 calc R U P D 10 C5H C 0.0367(9) 0.2477(6) 0.2872(7) 0.111(5) Uani 0.54(3) 1 d D U P D 10 H5H H -0.018246 0.240133 0.283771 0.133 Uiso 0.54(3) 1 calc R U P D 10 N2G N 0.1803(8) 0.0683(7) 0.4109(5) 0.143(6) Uani 0.493(10) 1 d D U P E 11 C6G C 0.1003(9) 0.0733(7) 0.4136(5) 0.143(6) Uani 0.493(10) 1 d D U P E 11 H6G H 0.083253 0.092441 0.382367 0.172 Uiso 0.493(10) 1 calc R U P E 11 C7G C 0.0393(8) 0.0520(8) 0.4595(6) 0.163(7) Uani 0.493(10) 1 d D U P E 11 H7G H -0.018490 0.056072 0.460003 0.195 Uiso 0.493(10) 1 calc R U P E 11 C8G C 0.0635(8) 0.0257(7) 0.5032(5) 0.142(6) Uani 0.493(10) 1 d D U P E 11 H8G H 0.022596 0.011434 0.535527 0.171 Uiso 0.493(10) 1 calc R U P E 11 C9G C 0.1459(8) 0.0190(7) 0.5018(5) 0.124(5) Uani 0.493(10) 1 d D U P E 11 H9G H 0.163735 -0.000576 0.532617 0.149 Uiso 0.493(10) 1 calc R U P E 11 C10G C 0.2023(8) 0.0412(7) 0.4551(5) 0.135(6) Uani 0.493(10) 1 d D U P E 11 H10G H 0.260355 0.037256 0.453927 0.162 Uiso 0.493(10) 1 calc R U P E 11 N2H N 0.1851(8) 0.0348(7) 0.4105(6) 0.148(5) Uani 0.507(10) 1 d D U P E 12 C6H C 0.1392(9) 0.0820(7) 0.3922(5) 0.148(6) Uani 0.507(10) 1 d D U P E 12 H6H H 0.143163 0.091741 0.355215 0.178 Uiso 0.507(10) 1 calc R U P E 12 C7H C 0.0859(8) 0.1179(6) 0.4238(6) 0.139(6) Uani 0.507(10) 1 d D U P E 12 H7H H 0.053741 0.152074 0.409450 0.167 Uiso 0.507(10) 1 calc R U P E 12 C8H C 0.0814(8) 0.1026(7) 0.4758(6) 0.140(6) Uani 0.507(10) 1 d D U P E 12 H8H H 0.044497 0.125922 0.499076 0.168 Uiso 0.507(10) 1 calc R U P E 12 C9H C 0.1280(10) 0.0552(7) 0.4957(5) 0.144(6) Uani 0.507(10) 1 d D U P E 12 H9H H 0.124929 0.045358 0.532605 0.173 Uiso 0.507(10) 1 calc R U P E 12 C10H C 0.1800(9) 0.0211(6) 0.4620(7) 0.134(6) Uani 0.507(10) 1 d D U P E 12 H10H H 0.212910 -0.012920 0.475855 0.161 Uiso 0.507(10) 1 calc R U P E 12 N3G N 0.6876(6) 0.5104(4) 0.0142(3) 0.120(3) Uani 0.607(6) 1 d D U P F 13 C11G C 0.7020(5) 0.4925(4) -0.0321(3) 0.109(3) Uani 0.607(6) 1 d D U P F 13 H11G H 0.730070 0.452596 -0.036000 0.130 Uiso 0.607(6) 1 calc R U P F 13 C12G C 0.6782(5) 0.5291(4) -0.0750(3) 0.097(3) Uani 0.607(6) 1 d D U P F 13 H12G H 0.689389 0.514904 -0.107910 0.116 Uiso 0.607(6) 1 calc R U P F 13 C13G C 0.6384(6) 0.5859(5) -0.0689(4) 0.134(5) Uani 0.607(6) 1 d D U P F 13 H13G H 0.621255 0.611923 -0.097922 0.160 Uiso 0.607(6) 1 calc R U P F 13 C14G C 0.6229(6) 0.6060(4) -0.0225(4) 0.107(3) Uani 0.607(6) 1 d D U P F 13 H14G H 0.595679 0.646230 -0.018226 0.129 Uiso 0.607(6) 1 calc R U P F 13 C15G C 0.6473(6) 0.5670(5) 0.0179(4) 0.123(4) Uani 0.607(6) 1 d D U P F 13 H15G H 0.635141 0.580450 0.051110 0.147 Uiso 0.607(6) 1 calc R U P F 13 N3H N 0.6958(7) 0.5696(7) -0.0492(5) 0.135(5) Uani 0.393(6) 1 d D U P F 14 C11H C 0.6273(7) 0.5605(6) -0.0643(4) 0.117(6) Uani 0.393(6) 1 d D U P F 14 H11H H 0.627984 0.575360 -0.100652 0.140 Uiso 0.393(6) 1 calc R U P F 14 C12H C 0.5552(6) 0.5311(5) -0.0311(4) 0.063(3) Uani 0.393(6) 1 d D U P F 14 H12H H 0.507179 0.525514 -0.043814 0.076 Uiso 0.393(6) 1 calc R U P F 14 C13H C 0.5545(6) 0.5106(5) 0.0199(3) 0.070(3) Uani 0.393(6) 1 d D U P F 14 H13H H 0.505127 0.490365 0.044078 0.084 Uiso 0.393(6) 1 calc R U P F 14 C14H C 0.6230(6) 0.5182(6) 0.0374(4) 0.081(4) Uani 0.393(6) 1 d D U P F 14 H14H H 0.623056 0.502936 0.073548 0.097 Uiso 0.393(6) 1 calc R U P F 14 C15H C 0.6927(7) 0.5486(7) 0.0016(5) 0.104(5) Uani 0.393(6) 1 d D U P F 14 H15H H 0.741014 0.554812 0.013851 0.125 Uiso 0.393(6) 1 calc R U P F 14 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 Cu1 0.0315(2) 0.0345(2) 0.02795(19) -0.00438(16) -0.00844(15) 0.00850(16) Cu2 0.0560(3) 0.0298(2) 0.0295(2) -0.00564(16) -0.02107(18) 0.01448(18) K1 0.0559(6) 0.0501(6) 0.0991(8) -0.0004(5) 0.0001(5) 0.0038(4) K2 0.1208(11) 0.0666(7) 0.1201(11) 0.0156(7) -0.0731(9) -0.0317(7) P1 0.0345(4) 0.0230(4) 0.0264(4) -0.0039(3) -0.0124(3) 0.0032(3) N11 0.0331(14) 0.0231(13) 0.0326(13) -0.0051(10) -0.0039(11) 0.0031(10) N21 0.0278(13) 0.0356(15) 0.0330(14) 0.0005(11) -0.0100(11) -0.0004(11) N31 0.0487(16) 0.0277(14) 0.0303(13) -0.0075(11) -0.0184(12) 0.0105(12) C11 0.0330(16) 0.0227(14) 0.0294(15) -0.0051(12) -0.0084(12) 0.0020(12) C21 0.0353(17) 0.0323(17) 0.0407(18) -0.0103(14) -0.0021(14) 0.0015(13) C31 0.0350(17) 0.0353(18) 0.0393(18) -0.0071(14) 0.0011(14) -0.0037(14) C41 0.043(2) 0.044(2) 0.072(3) -0.011(2) 0.0033(19) -0.0097(17) C51 0.061(3) 0.042(2) 0.090(3) -0.008(2) 0.006(2) -0.019(2) C61 0.072(3) 0.027(2) 0.100(4) -0.013(2) -0.001(3) -0.0053(19) C71 0.050(2) 0.0310(19) 0.065(3) -0.0075(17) 0.0018(19) -0.0006(16) C81 0.0387(18) 0.0268(16) 0.0357(17) -0.0030(13) -0.0025(14) -0.0009(13) C91 0.037(2) 0.056(2) 0.075(3) -0.026(2) 0.0024(19) 0.0066(18) C101 0.0355(17) 0.0307(16) 0.0307(16) -0.0003(13) -0.0145(13) -0.0025(13) C111 0.054(2) 0.041(2) 0.0401(19) -0.0033(15) -0.0210(17) -0.0127(16) C121 0.046(2) 0.058(2) 0.041(2) 0.0093(17) -0.0183(17) -0.0184(18) C131 0.075(3) 0.095(4) 0.057(3) 0.000(3) -0.026(3) -0.046(3) C141 0.044(3) 0.136(5) 0.062(3) 0.008(3) -0.007(2) -0.043(3) C151 0.039(2) 0.123(5) 0.051(3) 0.002(3) -0.0110(19) -0.017(3) C161 0.0310(18) 0.078(3) 0.040(2) 0.0062(19) -0.0090(15) -0.0053(18) C171 0.0342(18) 0.052(2) 0.0328(17) 0.0091(15) -0.0138(14) -0.0080(15) C181 0.086(3) 0.050(3) 0.075(3) -0.021(2) -0.024(3) -0.021(2) C191 0.0395(17) 0.0232(15) 0.0287(15) -0.0049(12) -0.0132(13) 0.0048(12) C201 0.0468(19) 0.0264(16) 0.0311(16) -0.0033(13) -0.0156(14) 0.0076(14) C211 0.056(2) 0.0312(17) 0.0287(16) -0.0049(13) -0.0186(15) 0.0106(15) C221 0.084(3) 0.055(2) 0.0340(19) -0.0119(17) -0.026(2) 0.032(2) C231 0.131(5) 0.082(3) 0.040(2) -0.029(2) -0.040(3) 0.061(3) C241 0.157(5) 0.081(3) 0.049(3) -0.038(2) -0.047(3) 0.076(4) C251 0.106(4) 0.052(2) 0.046(2) -0.0193(19) -0.039(2) 0.046(2) C261 0.062(2) 0.0312(17) 0.0325(17) -0.0089(14) -0.0230(16) 0.0145(15) C271 0.066(2) 0.0365(19) 0.0364(18) -0.0043(15) -0.0225(17) 0.0205(17) C281 0.0447(19) 0.0315(17) 0.0296(16) -0.0040(13) -0.0152(14) 0.0040(14) P2 0.0400(5) 0.0314(4) 0.0267(4) 0.0026(3) -0.0134(3) 0.0005(3) N12 0.0519(17) 0.0331(15) 0.0387(15) 0.0002(12) -0.0243(14) 0.0021(13) N22 0.0443(15) 0.0292(14) 0.0251(13) -0.0032(10) -0.0094(11) 0.0090(11) N32 0.0350(14) 0.0325(14) 0.0210(12) 0.0012(10) -0.0056(10) 0.0068(11) C12 0.0399(18) 0.0354(17) 0.0290(16) -0.0014(13) -0.0119(14) 0.0023(14) C22 0.0451(19) 0.0350(18) 0.0327(17) 0.0042(14) -0.0093(15) -0.0014(15) C32 0.053(2) 0.0381(19) 0.044(2) -0.0034(16) -0.0138(17) -0.0052(16) C42 0.077(3) 0.049(2) 0.064(3) -0.001(2) -0.020(2) -0.019(2) C52 0.087(4) 0.076(3) 0.087(4) -0.015(3) -0.034(3) -0.030(3) C62 0.083(4) 0.091(4) 0.094(4) -0.013(3) -0.055(3) -0.014(3) C72 0.078(3) 0.058(3) 0.075(3) 0.002(2) -0.050(3) -0.010(2) C82 0.055(2) 0.042(2) 0.046(2) -0.0054(16) -0.0247(18) -0.0023(17) C92 0.056(2) 0.046(2) 0.044(2) 0.0184(17) -0.0146(18) -0.0059(18) C102 0.056(2) 0.0395(19) 0.0262(16) 0.0058(14) -0.0143(15) -0.0106(16) C112 0.086(3) 0.090(3) 0.046(2) 0.031(2) -0.039(2) -0.051(3) C122 0.069(3) 0.060(3) 0.042(2) 0.0205(18) -0.025(2) -0.030(2) C132 0.087(4) 0.100(4) 0.061(3) 0.036(3) -0.036(3) -0.056(3) C142 0.073(3) 0.053(3) 0.055(3) 0.018(2) -0.011(2) -0.022(2) C152 0.069(3) 0.0352(19) 0.0334(18) 0.0063(15) -0.0018(18) 0.0044(18) C162 0.055(2) 0.0326(17) 0.0289(16) -0.0025(13) -0.0060(15) 0.0109(15) C172 0.051(2) 0.0264(16) 0.0300(16) -0.0011(13) -0.0077(15) 0.0043(14) C182 0.149(6) 0.225(8) 0.097(4) 0.096(5) -0.092(5) -0.147(6) C192 0.0335(16) 0.0357(17) 0.0221(14) 0.0006(12) -0.0044(12) 0.0022(13) C202 0.0428(19) 0.047(2) 0.0267(16) -0.0064(14) -0.0057(14) 0.0107(15) C212 0.046(2) 0.054(2) 0.0290(17) -0.0071(15) -0.0069(15) 0.0195(17) C222 0.067(3) 0.074(3) 0.055(2) -0.028(2) -0.021(2) 0.042(2) C232 0.092(4) 0.084(3) 0.071(3) -0.025(3) -0.041(3) 0.060(3) C242 0.097(4) 0.083(3) 0.051(2) -0.019(2) -0.046(3) 0.049(3) C252 0.076(3) 0.058(2) 0.0342(19) -0.0102(17) -0.0252(19) 0.032(2) C262 0.0442(19) 0.0420(19) 0.0232(15) -0.0043(13) -0.0073(14) 0.0153(15) C272 0.063(3) 0.072(3) 0.0328(19) -0.0171(19) -0.0094(18) 0.021(2) C282 0.051(2) 0.0363(18) 0.0430(19) -0.0039(15) -0.0236(17) 0.0112(15) N15 0.078(3) 0.054(2) 0.063(2) 0.0070(18) -0.018(2) -0.0201(19) C15 0.086(3) 0.051(3) 0.076(3) -0.003(2) -0.035(3) -0.012(2) C25 0.104(4) 0.050(3) 0.121(5) 0.012(3) -0.037(4) 0.000(3) C35 0.102(5) 0.094(5) 0.140(7) 0.055(5) -0.051(5) -0.008(4) C45 0.105(5) 0.141(7) 0.082(4) 0.067(4) -0.050(4) -0.053(5) C55 0.109(4) 0.092(4) 0.042(2) 0.017(2) -0.019(3) -0.048(3) N25 0.072(2) 0.0412(19) 0.062(2) 0.0007(16) -0.0013(19) -0.0071(17) C65 0.060(3) 0.050(3) 0.067(3) -0.001(2) 0.005(2) -0.005(2) C75 0.072(3) 0.045(2) 0.061(3) -0.002(2) -0.003(2) 0.003(2) C85 0.076(3) 0.041(2) 0.056(3) 0.0017(19) -0.014(2) -0.011(2) C95 0.053(2) 0.062(3) 0.042(2) -0.0006(19) -0.0086(18) -0.006(2) C105 0.067(3) 0.045(2) 0.050(2) -0.0023(18) -0.008(2) 0.0006(19) N3A 0.066(4) 0.064(4) 0.097(5) 0.018(3) -0.006(3) 0.001(3) C11A 0.091(5) 0.098(6) 0.089(5) 0.012(4) 0.018(4) 0.005(4) C12A 0.113(6) 0.128(7) 0.151(8) -0.022(6) 0.009(5) 0.024(5) C13A 0.105(6) 0.145(7) 0.168(8) 0.016(6) -0.022(6) 0.006(5) C14A 0.135(7) 0.171(8) 0.173(9) -0.015(6) -0.068(6) -0.005(6) C15A 0.103(5) 0.110(6) 0.140(7) -0.005(5) -0.035(5) -0.008(4) N3B 0.084(10) 0.083(9) 0.078(11) -0.014(8) -0.020(8) 0.008(7) C11B 0.069(8) 0.066(9) 0.054(10) 0.007(7) -0.006(7) -0.005(7) C12B 0.084(9) 0.096(10) 0.077(11) -0.018(8) -0.021(8) 0.015(7) C13B 0.101(10) 0.124(11) 0.112(13) -0.029(9) -0.044(9) 0.009(7) C14B 0.107(10) 0.130(12) 0.133(14) -0.037(9) -0.043(9) 0.008(8) C15B 0.099(10) 0.108(11) 0.105(12) -0.027(9) -0.035(8) 0.004(7) N16 0.068(2) 0.0422(18) 0.056(2) -0.0137(15) -0.0301(18) 0.0178(16) C16 0.095(3) 0.041(2) 0.047(2) -0.0185(18) -0.036(2) 0.030(2) C26 0.083(3) 0.049(2) 0.050(2) 0.000(2) -0.012(2) 0.025(2) C36 0.075(3) 0.033(2) 0.099(4) 0.004(2) -0.038(3) 0.005(2) C46 0.085(3) 0.040(2) 0.064(3) -0.021(2) -0.042(2) 0.024(2) C56 0.068(3) 0.050(2) 0.044(2) -0.0157(18) -0.0225(19) 0.025(2) N26 0.129(5) 0.101(4) 0.099(4) -0.046(3) 0.011(4) -0.051(3) C66 0.111(5) 0.070(4) 0.096(5) -0.026(3) 0.008(4) -0.018(3) C76 0.086(4) 0.091(5) 0.127(6) -0.042(4) -0.016(4) -0.018(3) C86 0.128(6) 0.073(4) 0.128(6) -0.031(4) 0.025(5) -0.029(4) C96 0.135(6) 0.083(5) 0.092(5) -0.011(4) 0.023(4) 0.014(4) C106 0.126(6) 0.150(7) 0.089(5) -0.038(5) 0.001(4) -0.027(5) N3C 0.132(5) 0.112(6) 0.098(5) -0.021(4) -0.050(5) 0.027(5) C11C 0.127(5) 0.107(6) 0.098(5) -0.046(4) -0.036(4) 0.011(5) C12C 0.126(6) 0.080(5) 0.189(7) 0.005(5) -0.040(5) 0.010(5) C13C 0.122(6) 0.124(7) 0.178(8) 0.042(6) -0.071(6) 0.012(6) C14C 0.148(6) 0.140(8) 0.163(8) 0.018(6) -0.031(6) 0.040(6) C15C 0.115(6) 0.159(8) 0.144(7) -0.003(6) -0.019(5) 0.062(6) N3D 0.116(11) 0.094(8) 0.081(10) -0.025(7) -0.026(8) 0.023(7) C11D 0.094(10) 0.067(8) 0.081(8) -0.006(6) -0.015(7) 0.004(7) C12D 0.124(11) 0.095(8) 0.095(9) -0.011(7) -0.035(8) -0.008(7) C13D 0.069(10) 0.087(8) 0.067(8) 0.002(6) -0.014(7) 0.001(7) C14D 0.119(11) 0.098(9) 0.093(9) -0.017(7) -0.030(8) 0.005(8) C15D 0.110(10) 0.093(8) 0.080(9) -0.030(7) -0.022(7) 0.001(7) N4C 0.092(6) 0.076(6) 0.100(6) -0.007(5) -0.031(5) -0.010(4) C16C 0.098(7) 0.104(7) 0.109(6) -0.010(6) -0.023(5) -0.016(5) C17C 0.124(7) 0.096(7) 0.096(6) -0.003(5) -0.034(5) -0.013(6) C18C 0.175(8) 0.145(9) 0.101(7) -0.011(7) -0.052(6) 0.038(7) C19C 0.136(8) 0.159(10) 0.115(7) 0.004(7) -0.040(6) 0.023(7) C20C 0.111(7) 0.127(9) 0.098(7) 0.010(6) -0.022(5) 0.012(6) N4D 0.065(6) 0.097(7) 0.098(7) -0.025(6) -0.015(5) -0.020(5) C16D 0.107(8) 0.115(9) 0.097(8) -0.010(6) -0.023(6) 0.007(6) C17D 0.131(9) 0.124(10) 0.120(8) -0.007(6) -0.031(7) 0.023(7) C18D 0.139(10) 0.133(10) 0.116(9) -0.006(7) -0.043(8) 0.024(7) C19D 0.126(10) 0.122(9) 0.111(8) -0.035(7) -0.055(7) 0.020(7) C20D 0.131(10) 0.117(9) 0.119(8) -0.029(7) -0.047(7) 0.015(7) Cu3 0.0340(2) 0.02713(19) 0.02469(18) -0.00594(14) -0.00625(15) 0.00593(15) Cu4 0.0521(3) 0.0354(2) 0.02636(19) -0.01013(16) -0.01844(18) 0.02069(18) K3 0.0959(8) 0.0488(5) 0.0665(6) 0.0045(5) -0.0371(6) 0.0068(5) K4 0.0816(8) 0.0698(7) 0.0743(7) -0.0124(6) 0.0214(6) 0.0016(6) P3 0.0338(4) 0.0225(4) 0.0259(4) -0.0038(3) -0.0061(3) 0.0057(3) N13 0.0309(13) 0.0303(14) 0.0312(13) -0.0082(11) -0.0044(11) 0.0009(11) N23 0.0367(14) 0.0242(13) 0.0349(14) -0.0051(11) 0.0005(11) -0.0005(11) N33 0.0393(14) 0.0266(13) 0.0237(12) -0.0066(10) -0.0099(11) 0.0110(11) C13 0.0341(16) 0.0256(15) 0.0318(16) -0.0033(12) -0.0072(13) 0.0018(12) C23 0.0452(19) 0.0278(16) 0.0367(17) -0.0045(13) -0.0103(15) -0.0006(14) C33 0.0430(19) 0.0339(18) 0.0376(18) -0.0017(14) -0.0108(15) -0.0058(14) C43 0.051(2) 0.054(2) 0.063(3) -0.009(2) -0.016(2) -0.0184(19) C53 0.038(2) 0.087(4) 0.100(4) -0.031(3) -0.004(2) -0.019(2) C63 0.034(2) 0.089(4) 0.093(4) -0.028(3) 0.006(2) -0.005(2) C73 0.0373(19) 0.056(2) 0.053(2) -0.0188(19) -0.0005(17) -0.0005(17) C83 0.0328(17) 0.0380(18) 0.0354(17) -0.0058(14) -0.0059(14) -0.0014(14) C93 0.064(3) 0.0305(19) 0.065(3) -0.0154(18) -0.013(2) -0.0049(17) C103 0.0334(16) 0.0251(15) 0.0324(16) -0.0028(12) -0.0033(13) 0.0057(12) C113 0.0349(17) 0.0325(17) 0.0371(18) -0.0015(14) -0.0005(14) 0.0075(13) C123 0.0321(17) 0.0329(17) 0.0447(19) 0.0005(14) -0.0031(14) 0.0020(13) C133 0.0345(18) 0.044(2) 0.051(2) 0.0047(17) 0.0007(16) -0.0033(15) C143 0.046(2) 0.036(2) 0.071(3) 0.0055(19) -0.003(2) -0.0108(16) C153 0.057(2) 0.0317(19) 0.068(3) -0.0058(18) -0.006(2) -0.0079(17) C163 0.054(2) 0.0285(18) 0.056(2) -0.0100(16) 0.0011(18) -0.0039(16) C173 0.0352(17) 0.0262(16) 0.0391(18) -0.0013(13) -0.0029(14) -0.0020(13) C183 0.049(2) 0.046(2) 0.057(2) -0.0076(18) 0.0121(19) 0.0086(18) C193 0.0350(16) 0.0268(15) 0.0263(15) -0.0032(12) -0.0091(13) 0.0091(12) C203 0.050(2) 0.0391(19) 0.0296(16) -0.0051(14) -0.0145(15) 0.0182(15) C213 0.0440(19) 0.044(2) 0.0285(16) -0.0059(14) -0.0141(14) 0.0150(15) C223 0.066(3) 0.068(3) 0.0325(18) -0.0134(18) -0.0222(18) 0.029(2) C233 0.077(3) 0.084(3) 0.036(2) -0.029(2) -0.025(2) 0.035(2) C243 0.068(3) 0.063(3) 0.0371(19) -0.0242(18) -0.0133(18) 0.029(2) C253 0.053(2) 0.0418(19) 0.0328(17) -0.0119(15) -0.0123(16) 0.0202(16) C263 0.0392(17) 0.0360(17) 0.0246(15) -0.0064(13) -0.0107(13) 0.0097(14) C273 0.080(3) 0.064(3) 0.045(2) -0.0141(19) -0.031(2) 0.045(2) C283 0.0437(18) 0.0289(16) 0.0270(15) -0.0053(12) -0.0102(13) 0.0068(13) P4 0.0476(5) 0.0411(5) 0.0240(4) -0.0069(3) -0.0153(4) 0.0183(4) N14 0.0340(13) 0.0272(13) 0.0193(11) -0.0032(10) -0.0079(10) 0.0051(10) N24 0.0500(17) 0.0334(15) 0.0280(13) -0.0066(11) -0.0155(12) 0.0121(12) N34 0.0509(17) 0.0340(15) 0.0293(14) -0.0057(11) -0.0169(12) 0.0128(13) C14 0.0465(19) 0.0363(18) 0.0268(15) -0.0083(13) -0.0148(14) 0.0175(14) C24 0.060(2) 0.049(2) 0.0340(18) -0.0196(16) -0.0202(17) 0.0278(18) C34 0.0468(19) 0.0364(18) 0.0336(17) -0.0081(14) -0.0137(15) 0.0159(15) C44 0.066(3) 0.043(2) 0.056(2) -0.0176(18) -0.026(2) 0.0310(19) C54 0.070(3) 0.047(2) 0.068(3) -0.009(2) -0.038(2) 0.031(2) C64 0.069(3) 0.048(2) 0.049(2) -0.0024(18) -0.035(2) 0.0177(19) C74 0.052(2) 0.0397(19) 0.0328(17) -0.0063(14) -0.0194(15) 0.0092(16) C84 0.0339(16) 0.0271(15) 0.0280(15) -0.0030(12) -0.0100(13) 0.0057(12) C94 0.128(4) 0.098(4) 0.050(3) -0.048(3) -0.045(3) 0.073(3) C104 0.054(2) 0.0394(18) 0.0262(15) -0.0094(13) -0.0189(15) 0.0159(16) C114 0.052(2) 0.054(2) 0.0376(19) -0.0057(16) -0.0214(17) 0.0048(17) C124 0.055(2) 0.044(2) 0.0400(19) -0.0065(16) -0.0200(17) 0.0009(17) C134 0.060(3) 0.069(3) 0.062(3) -0.004(2) -0.026(2) -0.011(2) C144 0.069(3) 0.069(3) 0.059(3) 0.003(2) -0.015(2) -0.024(2) C154 0.078(3) 0.041(2) 0.043(2) 0.0015(17) -0.015(2) -0.011(2) C164 0.061(2) 0.0352(19) 0.0375(18) -0.0061(15) -0.0194(17) 0.0032(16) C174 0.055(2) 0.0328(17) 0.0318(17) -0.0109(14) -0.0173(16) 0.0055(15) C184 0.062(3) 0.115(4) 0.053(3) 0.009(3) -0.034(2) -0.002(3) C194 0.046(2) 0.045(2) 0.0310(17) -0.0031(15) -0.0146(15) 0.0139(16) C204 0.063(3) 0.061(3) 0.054(2) 0.014(2) -0.026(2) 0.002(2) C214 0.066(3) 0.043(2) 0.061(3) 0.0059(19) -0.027(2) 0.0030(19) C224 0.081(3) 0.053(3) 0.089(4) 0.012(3) -0.029(3) -0.007(2) C234 0.077(3) 0.051(3) 0.099(4) -0.015(3) -0.023(3) -0.009(2) C244 0.077(3) 0.065(3) 0.068(3) -0.028(2) -0.027(2) -0.003(2) C254 0.066(3) 0.048(2) 0.044(2) -0.0137(17) -0.0193(19) 0.0038(19) C264 0.047(2) 0.0380(19) 0.0419(19) -0.0113(15) -0.0150(16) 0.0132(16) C274 0.095(4) 0.123(5) 0.077(4) 0.059(3) -0.041(3) -0.024(4) C284 0.060(2) 0.049(2) 0.0325(18) -0.0069(15) -0.0155(17) 0.0305(18) N17 0.072(2) 0.052(2) 0.0417(18) -0.0050(15) -0.0177(17) 0.0065(17) C17 0.054(2) 0.068(3) 0.0351(19) -0.0073(19) -0.0080(17) 0.010(2) C27 0.056(2) 0.064(3) 0.0351(19) -0.0047(18) -0.0095(17) 0.021(2) C37 0.065(3) 0.053(2) 0.050(2) -0.0038(19) -0.011(2) 0.008(2) C47 0.055(2) 0.065(3) 0.064(3) -0.008(2) -0.023(2) 0.010(2) C57 0.075(3) 0.052(3) 0.057(3) -0.011(2) -0.028(2) 0.024(2) N27 0.074(3) 0.063(3) 0.102(3) -0.014(2) -0.025(2) -0.007(2) C67 0.095(5) 0.077(4) 0.184(8) -0.052(5) -0.009(5) -0.013(4) C77 0.082(5) 0.103(5) 0.215(9) -0.068(6) 0.006(5) -0.022(4) C87 0.066(4) 0.113(6) 0.173(7) -0.047(5) -0.018(4) -0.006(4) C97 0.096(5) 0.083(5) 0.191(8) -0.027(5) -0.047(5) 0.012(4) C107 0.080(4) 0.064(4) 0.195(8) -0.015(4) -0.032(5) -0.007(3) N3E 0.067(9) 0.076(8) 0.086(8) -0.007(6) -0.035(7) 0.001(6) C11E 0.056(7) 0.063(7) 0.078(7) -0.016(5) -0.034(6) 0.014(6) C12E 0.074(9) 0.086(7) 0.075(7) -0.023(6) -0.016(6) -0.006(7) C13E 0.140(12) 0.106(8) 0.101(8) -0.044(6) -0.023(8) -0.015(7) C14E 0.136(12) 0.100(9) 0.120(9) -0.037(6) -0.022(8) -0.002(8) C15E 0.087(11) 0.078(7) 0.095(8) -0.002(6) -0.024(8) -0.006(7) N3F 0.051(4) 0.067(4) 0.080(4) -0.008(3) -0.027(3) 0.005(3) C11F 0.106(7) 0.073(5) 0.091(5) -0.010(4) -0.039(5) 0.027(5) C12F 0.125(8) 0.119(6) 0.086(5) -0.024(5) -0.033(5) 0.050(5) C13F 0.128(9) 0.148(7) 0.119(6) -0.062(5) -0.044(6) 0.021(6) C14F 0.118(8) 0.127(7) 0.113(6) -0.046(5) -0.005(6) -0.020(6) C15F 0.085(6) 0.088(5) 0.088(5) -0.014(4) 0.001(4) -0.023(5) N18 0.076(3) 0.060(2) 0.060(2) 0.0020(19) -0.002(2) 0.009(2) C18 0.081(4) 0.059(3) 0.082(4) 0.016(3) -0.015(3) 0.008(3) C28 0.105(5) 0.037(3) 0.186(8) -0.016(4) 0.024(5) -0.001(3) C38 0.135(6) 0.096(5) 0.102(5) -0.062(5) 0.030(5) -0.053(5) C48 0.123(6) 0.114(6) 0.095(5) -0.007(4) -0.048(4) -0.061(5) C58 0.055(3) 0.073(3) 0.107(4) 0.020(3) -0.025(3) -0.013(2) N28 0.096(3) 0.071(3) 0.067(3) 0.009(2) -0.001(2) -0.002(3) C68 0.060(3) 0.081(4) 0.088(4) 0.008(3) -0.006(3) -0.002(3) C78 0.086(4) 0.096(4) 0.068(3) 0.016(3) -0.025(3) -0.013(3) C88 0.114(5) 0.088(4) 0.069(3) 0.018(3) -0.022(3) -0.031(4) C98 0.126(5) 0.086(4) 0.083(4) 0.014(3) -0.038(4) -0.031(4) C108 0.146(6) 0.077(4) 0.065(3) 0.009(3) -0.030(4) -0.009(4) N38 0.080(4) 0.103(4) 0.142(6) 0.048(4) 0.016(4) 0.009(3) C118 0.141(8) 0.128(7) 0.111(6) 0.033(5) -0.059(6) 0.019(6) C128 0.115(7) 0.188(9) 0.129(7) 0.006(7) -0.057(6) 0.039(7) C138 0.069(4) 0.122(6) 0.162(8) 0.045(5) -0.054(5) -0.011(4) C148 0.063(4) 0.109(5) 0.138(6) 0.019(4) -0.003(4) 0.012(3) C158 0.067(4) 0.121(6) 0.167(8) -0.016(5) 0.008(4) 0.002(4) N1G 0.195(11) 0.187(10) 0.182(12) -0.048(8) -0.046(8) 0.038(8) C1G 0.179(11) 0.175(11) 0.176(13) -0.030(9) -0.037(9) 0.013(8) C2G 0.181(12) 0.195(12) 0.209(13) -0.034(9) -0.069(9) 0.007(8) C3G 0.148(10) 0.153(10) 0.175(12) -0.049(8) -0.063(8) -0.027(7) C4G 0.139(10) 0.124(9) 0.133(11) -0.017(7) -0.039(8) -0.007(7) C5G 0.162(11) 0.140(9) 0.144(12) -0.040(8) -0.048(9) -0.003(7) N1H 0.140(7) 0.131(8) 0.105(7) -0.046(6) -0.046(6) 0.002(6) C1H 0.098(7) 0.125(8) 0.120(9) -0.041(7) -0.003(6) -0.003(6) C2H 0.108(8) 0.125(8) 0.165(10) -0.046(7) -0.053(7) -0.012(6) C3H 0.132(8) 0.105(7) 0.110(8) -0.039(6) -0.040(7) -0.011(6) C4H 0.120(8) 0.093(7) 0.135(10) -0.011(6) -0.018(7) 0.011(6) C5H 0.102(7) 0.109(7) 0.129(9) -0.008(6) -0.055(7) -0.003(5) N2G 0.131(7) 0.157(10) 0.138(8) -0.001(7) -0.048(6) 0.003(7) C6G 0.122(8) 0.162(11) 0.141(9) -0.017(8) -0.034(7) 0.011(8) C7G 0.146(9) 0.207(11) 0.123(8) -0.012(7) -0.029(6) 0.028(8) C8G 0.126(7) 0.155(10) 0.133(8) -0.008(7) -0.027(7) 0.032(7) C9G 0.121(7) 0.134(9) 0.111(7) -0.016(7) -0.021(6) 0.016(7) C10G 0.113(8) 0.159(11) 0.121(8) 0.005(7) -0.033(6) -0.009(8) N2H 0.140(9) 0.145(9) 0.159(8) -0.035(7) -0.029(7) -0.011(6) C6H 0.145(10) 0.151(9) 0.151(9) -0.032(7) -0.036(7) -0.006(7) C7H 0.150(9) 0.135(9) 0.148(8) -0.041(7) -0.055(7) -0.002(7) C8H 0.146(9) 0.136(9) 0.136(8) -0.037(7) -0.025(7) 0.023(7) C9H 0.175(10) 0.130(9) 0.140(9) -0.037(7) -0.054(7) 0.010(7) C10H 0.124(9) 0.127(9) 0.155(8) -0.025(7) -0.042(7) -0.004(7) N3G 0.154(8) 0.105(6) 0.108(6) -0.027(5) -0.044(6) 0.007(5) C11G 0.106(7) 0.125(7) 0.096(5) -0.026(5) -0.026(5) 0.015(5) C12G 0.101(6) 0.102(6) 0.101(6) -0.031(5) -0.045(5) 0.005(5) C13G 0.156(9) 0.132(8) 0.123(7) -0.025(6) -0.057(7) 0.033(6) C14G 0.128(7) 0.089(6) 0.119(6) -0.031(5) -0.049(6) 0.022(5) C15G 0.153(9) 0.116(7) 0.112(7) -0.034(5) -0.049(6) 0.010(6) N3H 0.122(8) 0.181(10) 0.106(7) -0.013(7) -0.039(6) -0.055(7) C11H 0.109(8) 0.144(10) 0.094(8) 0.004(7) -0.038(6) -0.023(8) C12H 0.073(6) 0.063(6) 0.062(5) -0.011(5) -0.034(4) -0.003(5) C13H 0.060(5) 0.091(7) 0.058(5) -0.010(5) -0.017(4) -0.005(5) C14H 0.074(6) 0.102(8) 0.074(6) -0.019(6) -0.028(5) -0.002(6) C15H 0.094(7) 0.130(10) 0.095(7) -0.027(7) -0.029(6) -0.020(7) 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_orient_matrix_type _diffrn_orient_matrix_UB_11 _diffrn_orient_matrix_UB_12 _diffrn_orient_matrix_UB_13 _diffrn_orient_matrix_UB_21 _diffrn_orient_matrix_UB_22 _diffrn_orient_matrix_UB_23 _diffrn_orient_matrix_UB_31 _diffrn_orient_matrix_UB_32 _diffrn_orient_matrix_UB_33 'Nonius RMAT' 0.0130507 -0.0171190 -0.0337351 0.0311833 -0.0370040 0.0163351 -0.0528194 -0.0276090 0.0128854 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 N32 Cu1 N21 134.58(11) . . ? N32 Cu1 N11 125.74(11) . . ? N21 Cu1 N11 99.68(10) . . ? N31 Cu2 N12 136.95(12) 2 . ? N31 Cu2 N22 123.61(11) 2 . ? N12 Cu2 N22 99.26(11) . . ? N15 K1 N3A 73.46(14) . . ? N15 K1 N3B 74.3(5) . . ? N15 K1 N25 158.01(11) . . ? N3A K1 N25 86.53(15) . . ? N3B K1 N25 88.0(5) . . ? N15 K1 C61 122.51(11) . . ? N3A K1 C61 120.84(18) . . ? N3B K1 C61 110.3(4) . . ? N25 K1 C61 75.51(10) . . ? N15 K1 C51 113.18(12) . . ? N3A K1 C51 95.75(19) . . ? N3B K1 C51 84.9(4) . . ? N25 K1 C51 77.19(10) . . ? C61 K1 C51 25.69(12) . . ? N15 K1 C22 93.04(10) . . ? N3A K1 C22 134.69(19) . . ? N3B K1 C22 146.1(4) . . ? N25 K1 C22 94.73(9) . . ? C61 K1 C22 103.09(11) . . ? C51 K1 C22 128.76(11) . . ? N15 K1 C32 90.98(10) . . ? N3A K1 C32 110.57(19) . . ? N3B K1 C32 122.1(4) . . ? N25 K1 C32 87.53(9) . . ? C61 K1 C32 124.01(11) . . ? C51 K1 C32 148.72(11) . . ? C22 K1 C32 24.85(9) . . ? N15 K1 C71 105.35(10) . . ? N3A K1 C71 135.64(19) . . ? N3B K1 C71 124.1(4) . . ? N25 K1 C71 95.28(9) . . ? C61 K1 C71 23.30(10) . . ? C51 K1 C71 42.62(11) . . ? C22 K1 C71 89.44(9) . . ? C32 K1 C71 113.79(10) . . ? N15 K1 C55 21.10(9) . . ? N3A K1 C55 61.15(14) . . ? N3B K1 C55 65.8(5) . . ? N25 K1 C55 138.03(11) . . ? C61 K1 C55 142.92(11) . . ? C51 K1 C55 128.45(12) . . ? C22 K1 C55 91.00(10) . . ? C32 K1 C55 80.60(11) . . ? C71 K1 C55 126.37(10) . . ? N15 K1 C41 90.34(11) . . ? N3A K1 C41 87.95(19) . . ? N3B K1 C41 76.4(4) . . ? N25 K1 C41 98.14(9) . . ? C61 K1 C41 41.99(11) . . ? C51 K1 C41 22.89(10) . . ? C22 K1 C41 136.16(10) . . ? C32 K1 C41 161.01(10) . . ? C71 K1 C41 47.84(10) . . ? C55 K1 C41 106.05(11) . . ? N4C K2 N16 100.38(19) . . ? N4C K2 N26 83.3(2) . . ? N16 K2 N26 175.65(14) . . ? N16 K2 N3C 85.25(19) . . ? N26 K2 N3C 90.9(2) . . ? N16 K2 N3D 91.6(4) . . ? N26 K2 N3D 84.7(4) . . ? N16 K2 N4D 100.2(2) . . ? N26 K2 N4D 82.8(3) . . ? N4C K2 C152 110.8(3) . . ? N16 K2 C152 94.41(10) . . ? N26 K2 C152 86.37(12) . . ? N3C K2 C152 72.96(17) . . ? N3D K2 C152 70.7(4) . . ? N4D K2 C152 124.4(3) . . ? N4C K2 C142 90.7(2) . . ? N16 K2 C142 111.85(11) . . ? N26 K2 C142 70.20(12) . . ? N3C K2 C142 91.41(16) . . ? N3D K2 C142 87.5(4) . . ? N4D K2 C142 103.4(3) . . ? C152 K2 C142 24.09(10) . . ? C191 P1 C101 109.65(15) . . ? C191 P1 C11 109.65(14) . . ? C101 P1 C11 112.74(14) . . ? C191 P1 C281 108.92(14) . . ? C101 P1 C281 108.74(15) . . ? C11 P1 C281 107.04(15) . . ? C81 N11 C11 104.3(2) . . ? C81 N11 Cu1 127.1(2) . . ? C11 N11 Cu1 125.9(2) . . ? C171 N21 C101 105.1(3) . . ? C171 N21 Cu1 125.3(2) . . ? C101 N21 Cu1 127.4(2) . . ? C261 N31 C191 104.1(2) . . ? C261 N31 Cu2 120.4(2) . 2 ? C191 N31 Cu2 135.3(2) . 2 ? N11 C11 C21 113.0(3) . . ? N11 C11 P1 121.7(2) . . ? C21 C11 P1 125.1(2) . . ? C11 C21 C31 104.9(3) . . ? C11 C21 C91 129.1(3) . . ? C31 C21 C91 125.9(3) . . ? C41 C31 C21 134.4(3) . . ? C41 C31 C81 119.4(3) . . ? C21 C31 C81 106.2(3) . . ? C51 C41 C31 119.4(4) . . ? C51 C41 K1 64.1(3) . . ? C31 C41 K1 91.5(2) . . ? C51 C41 H41 120.3 . . ? C31 C41 H41 120.3 . . ? K1 C41 H41 114.0 . . ? C41 C51 C61 120.9(4) . . ? C41 C51 K1 93.0(3) . . ? C61 C51 K1 76.5(3) . . ? C41 C51 H51 119.6 . . ? C61 C51 H51 119.6 . . ? K1 C51 H51 100.6 . . ? C71 C61 C51 122.0(4) . . ? C71 C61 K1 91.9(3) . . ? C51 C61 K1 77.8(3) . . ? C71 C61 H61 119.0 . . ? C51 C61 H61 119.0 . . ? K1 C61 H61 100.6 . . ? C61 C71 C81 117.9(4) . . ? C61 C71 K1 64.8(3) . . ? C81 C71 K1 92.0(2) . . ? C61 C71 H71 121.1 . . ? C81 C71 H71 121.1 . . ? K1 C71 H71 112.3 . . ? N11 C81 C71 128.1(3) . . ? N11 C81 C31 111.5(3) . . ? C71 C81 C31 120.4(3) . . ? C21 C91 H91A 109.5 . . ? C21 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C21 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? N21 C101 C111 112.6(3) . . ? N21 C101 P1 119.9(2) . . ? C111 C101 P1 127.1(3) . . ? C101 C111 C121 104.0(3) . . ? C101 C111 C181 130.0(4) . . ? C121 C111 C181 126.0(3) . . ? C171 C121 C111 107.6(3) . . ? C171 C121 C131 118.4(4) . . ? C111 C121 C131 134.0(4) . . ? C141 C131 C121 117.9(5) . . ? C141 C131 H131 121.0 . . ? C121 C131 H131 121.0 . . ? C131 C141 C151 122.7(4) . . ? C131 C141 H141 118.6 . . ? C151 C141 H141 118.6 . . ? C161 C151 C141 121.2(5) . . ? C161 C151 H151 119.4 . . ? C141 C151 H151 119.4 . . ? C151 C161 C171 117.6(5) . . ? C151 C161 H161 121.2 . . ? C171 C161 H161 121.2 . . ? N21 C171 C121 110.7(3) . . ? N21 C171 C161 127.1(4) . . ? C121 C171 C161 122.1(3) . . ? C111 C181 H18A 109.5 . . ? C111 C181 H18B 109.5 . . ? H18A C181 H18B 109.5 . . ? C111 C181 H18C 109.5 . . ? H18A C181 H18C 109.5 . . ? H18B C181 H18C 109.5 . . ? N31 C191 C201 113.3(3) . . ? N31 C191 P1 123.0(2) . . ? C201 C191 P1 123.6(2) . . ? C191 C201 C211 104.9(3) . . ? C191 C201 C271 128.5(3) . . ? C211 C201 C271 126.6(3) . . ? C201 C211 C221 133.8(3) . . ? C201 C211 C261 106.5(3) . . ? C221 C211 C261 119.7(3) . . ? C231 C221 C211 117.8(3) . . ? C231 C221 H221 121.1 . . ? C211 C221 H221 121.1 . . ? C221 C231 C241 122.3(4) . . ? C221 C231 H231 118.9 . . ? C241 C231 H231 118.9 . . ? C251 C241 C231 121.6(4) . . ? C251 C241 H241 119.2 . . ? C231 C241 H241 119.2 . . ? C241 C251 C261 117.7(3) . . ? C241 C251 H251 121.2 . . ? C261 C251 H251 121.2 . . ? N31 C261 C251 127.9(3) . . ? N31 C261 C211 111.3(3) . . ? C251 C261 C211 120.8(3) . . ? C201 C271 H27A 109.5 . . ? C201 C271 H27B 109.5 . . ? H27A C271 H27B 109.5 . . ? C201 C271 H27C 109.5 . . ? H27A C271 H27C 109.5 . . ? H27B C271 H27C 109.5 . . ? P1 C281 H28A 109.5 . . ? P1 C281 H28B 109.5 . . ? H28A C281 H28B 109.5 . . ? P1 C281 H28C 109.5 . . ? H28A C281 H28C 109.5 . . ? H28B C281 H28C 109.5 . . ? C192 P2 C12 111.17(15) . . ? C192 P2 C102 108.86(16) . . ? C12 P2 C102 112.00(15) . . ? C192 P2 C282 109.74(15) . . ? C12 P2 C282 106.89(16) . . ? C102 P2 C282 108.11(17) . . ? C82 N12 C12 104.4(3) . . ? C82 N12 Cu2 125.9(2) . . ? C12 N12 Cu2 128.1(2) . . ? C172 N22 C102 105.0(3) . . ? C172 N22 Cu2 129.1(2) . . ? C102 N22 Cu2 125.5(2) . . ? C262 N32 C192 104.1(2) . . ? C262 N32 Cu1 122.0(2) . . ? C192 N32 Cu1 133.8(2) . . ? N12 C12 C22 113.5(3) . . ? N12 C12 P2 117.5(2) . . ? C22 C12 P2 128.6(2) . . ? C12 C22 C32 104.6(3) . . ? C12 C22 C92 131.1(3) . . ? C32 C22 C92 124.3(3) . . ? C12 C22 K1 108.5(2) . . ? C32 C22 K1 82.3(2) . . ? C92 C22 K1 81.1(2) . . ? C42 C32 C22 134.4(4) . . ? C42 C32 C82 119.3(4) . . ? C22 C32 C82 106.3(3) . . ? C42 C32 K1 89.3(3) . . ? C22 C32 K1 72.8(2) . . ? C82 C32 K1 110.3(2) . . ? C52 C42 C32 119.0(4) . . ? C52 C42 H42 120.5 . . ? C32 C42 H42 120.5 . . ? C42 C52 C62 121.0(4) . . ? C42 C52 H52 119.5 . . ? C62 C52 H52 119.5 . . ? C72 C62 C52 121.5(4) . . ? C72 C62 H62 119.2 . . ? C52 C62 H62 119.2 . . ? C62 C72 C82 118.3(4) . . ? C62 C72 H72 120.9 . . ? C82 C72 H72 120.9 . . ? N12 C82 C72 127.9(4) . . ? N12 C82 C32 111.2(3) . . ? C72 C82 C32 120.8(4) . . ? C22 C92 H92A 109.5 . . ? C22 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C22 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? N22 C102 C112 112.7(3) . . ? N22 C102 P2 121.2(3) . . ? C112 C102 P2 126.1(3) . . ? C102 C112 C122 105.2(3) . . ? C102 C112 C182 129.4(4) . . ? C122 C112 C182 125.4(4) . . ? C172 C122 C132 119.6(3) . . ? C172 C122 C112 106.2(3) . . ? C132 C122 C112 134.2(4) . . ? C142 C132 C122 119.1(4) . . ? C142 C132 H132 120.4 . . ? C122 C132 H132 120.4 . . ? C132 C142 C152 120.7(4) . . ? C132 C142 K2 94.1(3) . . ? C152 C142 K2 76.8(3) . . ? C132 C142 H142 119.6 . . ? C152 C142 H142 119.6 . . ? K2 C142 H142 99.2 . . ? C162 C152 C142 121.5(3) . . ? C162 C152 K2 93.7(2) . . ? C142 C152 K2 79.1(3) . . ? C162 C152 H152 119.3 . . ? C142 C152 H152 119.3 . . ? K2 C152 H152 97.3 . . ? C152 C162 C172 118.6(4) . . ? C152 C162 H162 120.7 . . ? C172 C162 H162 120.7 . . ? N22 C172 C162 128.7(3) . . ? N22 C172 C122 110.9(3) . . ? C162 C172 C122 120.4(3) . . ? C112 C182 H18D 109.5 . . ? C112 C182 H18E 109.5 . . ? H18D C182 H18E 109.5 . . ? C112 C182 H18F 109.5 . . ? H18D C182 H18F 109.5 . . ? H18E C182 H18F 109.5 . . ? N32 C192 C202 113.3(3) . . ? N32 C192 P2 122.0(2) . . ? C202 C192 P2 124.4(2) . . ? C192 C202 C212 104.8(3) . . ? C192 C202 C272 128.6(3) . . ? C212 C202 C272 126.5(3) . . ? C222 C212 C202 134.4(3) . . ? C222 C212 C262 119.4(3) . . ? C202 C212 C262 106.2(3) . . ? C232 C222 C212 118.8(4) . . ? C232 C222 H222 120.6 . . ? C212 C222 H222 120.6 . . ? C222 C232 C242 121.6(4) . . ? C222 C232 H232 119.2 . . ? C242 C232 H232 119.2 . . ? C252 C242 C232 121.1(4) . . ? C252 C242 H242 119.5 . . ? C232 C242 H242 119.5 . . ? C242 C252 C262 118.3(4) . . ? C242 C252 H252 120.9 . . ? C262 C252 H252 120.9 . . ? N32 C262 C252 127.5(3) . . ? N32 C262 C212 111.6(3) . . ? C252 C262 C212 120.8(3) . . ? C202 C272 H27D 109.5 . . ? C202 C272 H27E 109.5 . . ? H27D C272 H27E 109.5 . . ? C202 C272 H27F 109.5 . . ? H27D C272 H27F 109.5 . . ? H27E C272 H27F 109.5 . . ? P2 C282 H28D 109.5 . . ? P2 C282 H28E 109.5 . . ? H28D C282 H28E 109.5 . . ? P2 C282 H28F 109.5 . . ? H28D C282 H28F 109.5 . . ? H28E C282 H28F 109.5 . . ? C15 N15 C55 116.2(4) . . ? C15 N15 K1 123.0(2) . . ? C55 N15 K1 109.2(3) . . ? N15 C15 C25 123.3(4) . . ? N15 C15 H15 118.4 . . ? C25 C15 H15 118.4 . . ? C35 C25 C15 118.1(5) . . ? C35 C25 H25 121.0 . . ? C15 C25 H25 121.0 . . ? C45 C35 C25 120.5(5) . . ? C45 C35 H35 119.7 . . ? C25 C35 H35 119.7 . . ? C35 C45 C55 117.6(5) . . ? C35 C45 H45 121.2 . . ? C55 C45 H45 121.2 . . ? N15 C55 C45 124.3(5) . . ? N15 C55 K1 49.7(2) . . ? C45 C55 K1 150.6(3) . . ? N15 C55 H55 117.8 . . ? C45 C55 H55 117.8 . . ? K1 C55 H55 76.1 . . ? C65 N25 C105 115.7(3) . . ? C65 N25 K1 135.4(3) . . ? C105 N25 K1 108.9(2) . . ? N25 C65 C75 124.5(4) . . ? N25 C65 H65 117.7 . . ? C75 C65 H65 117.7 . . ? C85 C75 C65 118.1(4) . . ? C85 C75 H75 121.0 . . ? C65 C75 H75 121.0 . . ? C75 C85 C95 119.2(4) . . ? C75 C85 H85 120.4 . . ? C95 C85 H85 120.4 . . ? C105 C95 C85 118.5(4) . . ? C105 C95 H95 120.7 . . ? C85 C95 H95 120.7 . . ? N25 C105 C95 124.0(4) . . ? N25 C105 H105 118.0 . . ? C95 C105 H105 118.0 . . ? C11A N3A C15A 116.8(6) . . ? C11A N3A K1 118.5(5) . . ? C15A N3A K1 121.9(5) . . ? N3A C11A C12A 124.8(7) . . ? N3A C11A H11A 117.6 . . ? C12A C11A H11A 117.6 . . ? C13A C12A C11A 116.2(7) . . ? C13A C12A H12A 121.9 . . ? C11A C12A H12A 121.9 . . ? C12A C13A C14A 121.0(7) . . ? C12A C13A H13A 119.5 . . ? C14A C13A H13A 119.5 . . ? C13A C14A C15A 118.2(7) . . ? C13A C14A H14A 120.9 . . ? C15A C14A H14A 120.9 . . ? N3A C15A C14A 122.9(7) . . ? N3A C15A H15A 118.5 . . ? C14A C15A H15A 118.5 . . ? C11B N3B C15B 116.7(9) . . ? C11B N3B K1 118.2(12) . . ? C15B N3B K1 122.8(12) . . ? N3B C11B C12B 123.3(10) . . ? N3B C11B H11B 118.3 . . ? C12B C11B H11B 118.3 . . ? C13B C12B C11B 118.1(9) . . ? C13B C12B H12B 120.9 . . ? C11B C12B H12B 120.9 . . ? C12B C13B C14B 120.3(9) . . ? C12B C13B H13B 119.9 . . ? C14B C13B H13B 119.9 . . ? C13B C14B C15B 117.7(9) . . ? C13B C14B H14B 121.2 . . ? C15B C14B H14B 121.2 . . ? N3B C15B C14B 123.9(10) . . ? N3B C15B H15B 118.1 . . ? C14B C15B H15B 118.1 . . ? C56 N16 C16 116.9(4) . . ? C56 N16 K2 121.1(3) . . ? C16 N16 K2 121.6(3) . . ? N16 C16 C26 123.7(4) . . ? N16 C16 H16 118.1 . . ? C26 C16 H16 118.1 . . ? C16 C26 C36 117.8(4) . . ? C16 C26 H26 121.1 . . ? C36 C26 H26 121.1 . . ? C46 C36 C26 119.2(4) . . ? C46 C36 H36 120.4 . . ? C26 C36 H36 120.4 . . ? C56 C46 C36 118.6(4) . . ? C56 C46 H46 120.7 . . ? C36 C46 H46 120.7 . . ? N16 C56 C46 123.6(4) . . ? N16 C56 H56 118.2 . . ? C46 C56 H56 118.2 . . ? C66 N26 C106 116.9(5) . . ? C66 N26 K2 115.2(4) . . ? C106 N26 K2 118.8(4) . . ? N26 C66 C76 124.1(5) . . ? N26 C66 H66 118.0 . . ? C76 C66 H66 118.0 . . ? C86 C76 C66 117.8(5) . . ? C86 C76 H76 121.1 . . ? C66 C76 H76 121.1 . . ? C76 C86 C96 120.4(5) . . ? C76 C86 H86 119.8 . . ? C96 C86 H86 119.8 . . ? C86 C96 C106 118.0(6) . . ? C86 C96 H96 121.0 . . ? C106 C96 H96 121.0 . . ? N26 C106 C96 122.9(6) . . ? N26 C106 H106 118.6 . . ? C96 C106 H106 118.6 . . ? C11C N3C C15C 117.4(7) . . ? C11C N3C K2 111.9(6) . . ? C15C N3C K2 129.8(6) . . ? N3C C11C C12C 123.2(7) . . ? N3C C11C H11C 118.4 . . ? C12C C11C H11C 118.4 . . ? C13C C12C C11C 118.9(7) . . ? C13C C12C H12C 120.6 . . ? C11C C12C H12C 120.6 . . ? C12C C13C C14C 120.4(7) . . ? C12C C13C H13C 119.8 . . ? C14C C13C H13C 119.8 . . ? C13C C14C C15C 116.7(7) . . ? C13C C14C H14C 121.7 . . ? C15C C14C H14C 121.7 . . ? N3C C15C C14C 123.5(7) . . ? N3C C15C H15C 118.2 . . ? C14C C15C H15C 118.2 . . ? C11D N3D C15D 116.1(9) . . ? C11D N3D K2 115.1(10) . . ? C15D N3D K2 128.4(10) . . ? N3D C11D C12D 124.2(9) . . ? N3D C11D H11D 117.9 . . ? C12D C11D H11D 117.9 . . ? C13D C12D C11D 117.8(9) . . ? C13D C12D H12D 121.1 . . ? C11D C12D H12D 121.1 . . ? C12D C13D C14D 119.6(9) . . ? C12D C13D H13D 120.2 . . ? C14D C13D H13D 120.2 . . ? C15D C14D C13D 118.4(9) . . ? C15D C14D H14D 120.8 . . ? C13D C14D H14D 120.8 . . ? N3D C15D C14D 124.0(9) . . ? N3D C15D H15D 118.0 . . ? C14D C15D H15D 118.0 . . ? C20C N4C C16C 113.7(7) . . ? C20C N4C K2 122.3(7) . . ? C16C N4C K2 123.8(6) . . ? N4C C16C C17C 125.3(8) . . ? N4C C16C H16C 117.4 . . ? C17C C16C H16C 117.4 . . ? C18C C17C C16C 117.1(8) . . ? C18C C17C H17C 121.5 . . ? C16C C17C H17C 121.5 . . ? C17C C18C C19C 121.2(8) . . ? C17C C18C H18G 119.4 . . ? C19C C18C H18G 119.4 . . ? C18C C19C C20C 116.7(8) . . ? C18C C19C H19C 121.6 . . ? C20C C19C H19C 121.6 . . ? N4C C20C C19C 126.0(8) . . ? N4C C20C H20C 117.0 . . ? C19C C20C H20C 117.0 . . ? C16D N4D C20D 113.5(8) . . ? C16D N4D K2 134.9(8) . . ? C20D N4D K2 111.5(8) . . ? N4D C16D C17D 125.6(9) . . ? N4D C16D H16D 117.2 . . ? C17D C16D H16D 117.2 . . ? C18D C17D C16D 118.1(9) . . ? C18D C17D H17D 121.0 . . ? C16D C17D H17D 121.0 . . ? C17D C18D C19D 119.4(8) . . ? C17D C18D H18H 120.3 . . ? C19D C18D H18H 120.3 . . ? C18D C19D C20D 117.7(8) . . ? C18D C19D H19D 121.2 . . ? C20D C19D H19D 121.2 . . ? N4D C20D C19D 125.8(9) . . ? N4D C20D H20D 117.1 . . ? C19D C20D H20D 117.1 . . ? N14 Cu3 N13 132.32(10) 2_666 . ? N14 Cu3 N23 126.60(11) 2_666 . ? N13 Cu3 N23 100.62(10) . . ? N33 Cu4 N24 133.92(11) . . ? N33 Cu4 N34 126.85(11) . . ? N24 Cu4 N34 99.02(11) . . ? N3E K3 N17 108.7(4) . . ? N3E K3 N27 91.8(4) . . ? N17 K3 N27 91.15(11) . . ? N17 K3 N3F 110.9(2) . . ? N27 K3 N3F 86.9(2) . . ? N3E K3 C83 122.2(4) . . ? N17 K3 C83 123.58(10) . . ? N27 K3 C83 108.62(11) . . ? N3F K3 C83 122.2(2) . . ? N3E K3 C33 95.1(4) . . ? N17 K3 C33 145.22(10) . . ? N27 K3 C33 113.56(11) . . ? N3F K3 C33 95.2(2) . . ? C83 K3 C33 27.11(9) . . ? N3E K3 N13 128.5(4) . . ? N17 K3 N13 102.13(9) . . ? N27 K3 N13 128.13(10) . . ? N3F K3 N13 131.2(2) . . ? C83 K3 N13 26.01(8) . . ? C33 K3 N13 43.48(8) . . ? N3E K3 C11E 22.6(2) . . ? N17 K3 C11E 87.5(3) . . ? N27 K3 C11E 84.6(3) . . ? C83 K3 C11E 144.7(3) . . ? C33 K3 C11E 117.6(3) . . ? N13 K3 C11E 144.9(3) . . ? N3E K3 C13 105.5(4) . . ? N17 K3 C13 107.40(9) . . ? N27 K3 C13 148.36(11) . . ? N3F K3 C13 109.0(2) . . ? C83 K3 C13 39.75(8) . . ? C33 K3 C13 40.03(8) . . ? N13 K3 C13 24.24(7) . . ? C11E K3 C13 120.7(3) . . ? N3E K3 C73 131.1(4) . . ? N17 K3 C73 120.07(10) . . ? N27 K3 C73 84.93(11) . . ? N3F K3 C73 128.5(2) . . ? C83 K3 C73 24.45(9) . . ? C33 K3 C73 44.36(10) . . ? N13 K3 C73 45.03(8) . . ? C11E K3 C73 150.6(3) . . ? C13 K3 C73 63.69(8) . . ? N3E K3 C67 80.1(4) . . ? N17 K3 C67 112.02(12) . . ? N27 K3 C67 21.60(10) . . ? N3F K3 C67 74.7(2) . . ? C83 K3 C67 99.67(12) . . ? C33 K3 C67 96.42(12) . . ? N13 K3 C67 124.35(11) . . ? C11E K3 C67 80.6(3) . . ? C13 K3 C67 135.85(11) . . ? C73 K3 C67 79.58(11) . . ? N3E K3 C23 87.8(4) . . ? N17 K3 C23 129.17(10) . . ? N27 K3 C23 137.31(11) . . ? N3F K3 C23 90.1(2) . . ? C83 K3 C23 41.18(9) . . ? C33 K3 C23 24.53(9) . . ? N13 K3 C23 41.25(7) . . ? C11E K3 C23 107.5(3) . . ? C13 K3 C23 23.70(8) . . ? C73 K3 C23 64.29(9) . . ? C67 K3 C23 118.16(11) . . ? N38 K4 N18 96.17(18) . . ? N38 K4 N28 79.59(14) . . ? N18 K4 N28 88.68(12) . . ? N38 K4 C214 146.93(17) . . ? N18 K4 C214 114.01(12) . . ? N28 K4 C214 87.58(12) . . ? N38 K4 C264 147.32(19) . . ? N18 K4 C264 112.59(11) . . ? N28 K4 C264 114.85(11) . . ? C214 K4 C264 27.27(10) . . ? N38 K4 C224 120.57(17) . . ? N18 K4 C224 133.93(14) . . ? N28 K4 C224 73.35(13) . . ? C214 K4 C224 26.63(12) . . ? C264 K4 C224 46.99(12) . . ? N38 K4 C254 121.59(19) . . ? N18 K4 C254 130.29(11) . . ? N28 K4 C254 126.27(11) . . ? C214 K4 C254 46.49(11) . . ? C264 K4 C254 26.07(10) . . ? C224 K4 C254 53.11(13) . . ? N38 K4 C234 103.25(19) . . ? N18 K4 C234 158.03(14) . . ? N28 K4 C234 84.87(13) . . ? C214 K4 C234 44.85(13) . . ? C264 K4 C234 52.69(12) . . ? C224 K4 C234 24.43(13) . . ? C254 K4 C234 44.42(12) . . ? N38 K4 C244 103.86(19) . . ? N18 K4 C244 154.81(12) . . ? N28 K4 C244 109.66(13) . . ? C214 K4 C244 52.25(12) . . ? C264 K4 C244 44.48(11) . . ? C224 K4 C244 44.04(14) . . ? C254 K4 C244 24.53(11) . . ? C234 K4 C244 25.00(12) . . ? N38 K4 C58 104.88(19) . . ? N18 K4 C58 20.86(10) . . ? N28 K4 C58 72.16(12) . . ? C214 K4 C58 99.84(12) . . ? C264 K4 C58 107.45(11) . . ? C224 K4 C58 115.00(14) . . ? C254 K4 C58 131.47(11) . . ? C234 K4 C58 139.36(14) . . ? C244 K4 C58 151.00(13) . . ? N38 K4 C158 20.98(15) . . ? N18 K4 C158 78.74(14) . . ? N28 K4 C158 67.83(14) . . ? C214 K4 C158 152.56(13) . . ? C264 K4 C158 168.01(15) . . ? C224 K4 C158 127.99(14) . . ? C254 K4 C158 142.57(15) . . ? C234 K4 C158 117.65(15) . . ? C244 K4 C158 123.60(16) . . ? C58 K4 C158 84.54(15) . . ? C193 P3 C103 110.11(15) . . ? C193 P3 C13 108.60(15) . . ? C103 P3 C13 112.84(14) . . ? C193 P3 C283 110.09(14) . . ? C103 P3 C283 108.29(15) . . ? C13 P3 C283 106.85(15) . . ? C83 N13 C13 104.5(3) . . ? C83 N13 Cu3 127.8(2) . . ? C13 N13 Cu3 127.5(2) . . ? C83 N13 K3 68.44(17) . . ? C13 N13 K3 88.23(17) . . ? Cu3 N13 K3 105.95(10) . . ? C173 N23 C103 104.4(3) . . ? C173 N23 Cu3 126.7(2) . . ? C103 N23 Cu3 127.3(2) . . ? C263 N33 C193 103.9(2) . . ? C263 N33 Cu4 120.47(19) . . ? C193 N33 Cu4 135.6(2) . . ? N13 C13 C23 113.2(3) . . ? N13 C13 P3 119.7(2) . . ? C23 C13 P3 126.8(2) . . ? N13 C13 K3 67.53(16) . . ? C23 C13 K3 80.31(19) . . ? P3 C13 K3 123.87(14) . . ? C13 C23 C33 104.6(3) . . ? C13 C23 C93 130.8(3) . . ? C33 C23 C93 124.5(3) . . ? C13 C23 K3 75.99(18) . . ? C33 C23 K3 65.05(18) . . ? C93 C23 K3 123.0(2) . . ? C43 C33 C23 134.0(3) . . ? C43 C33 C83 119.5(3) . . ? C23 C33 C83 106.5(3) . . ? C43 C33 K3 103.2(2) . . ? C23 C33 K3 90.4(2) . . ? C83 C33 K3 68.66(18) . . ? C53 C43 C33 119.2(4) . . ? C53 C43 H43 120.4 . . ? C33 C43 H43 120.4 . . ? C43 C53 C63 121.0(4) . . ? C43 C53 H53 119.5 . . ? C63 C53 H53 119.5 . . ? C73 C63 C53 122.0(4) . . ? C73 C63 H63 119.0 . . ? C53 C63 H63 119.0 . . ? C63 C73 C83 117.6(4) . . ? C63 C73 K3 101.3(3) . . ? C83 C73 K3 58.9(2) . . ? C63 C73 H73 121.2 . . ? C83 C73 H73 121.2 . . ? K3 C73 H73 108.0 . . ? N13 C83 C73 128.1(3) . . ? N13 C83 C33 111.2(3) . . ? C73 C83 C33 120.7(3) . . ? N13 C83 K3 85.55(18) . . ? C73 C83 K3 96.6(2) . . ? C33 C83 K3 84.2(2) . . ? C23 C93 H93A 109.5 . . ? C23 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C23 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? N23 C103 C113 113.2(3) . . ? N23 C103 P3 118.7(2) . . ? C113 C103 P3 127.9(2) . . ? C103 C113 C123 104.6(3) . . ? C103 C113 C183 131.4(3) . . ? C123 C113 C183 124.0(3) . . ? C133 C123 C113 133.9(3) . . ? C133 C123 C173 119.2(3) . . ? C113 C123 C173 106.9(3) . . ? C143 C133 C123 119.7(3) . . ? C143 C133 H133 120.2 . . ? C123 C133 H133 120.2 . . ? C133 C143 C153 120.8(3) . . ? C133 C143 H143 119.6 . . ? C153 C143 H143 119.6 . . ? C163 C153 C143 121.5(4) . . ? C163 C153 H153 119.3 . . ? C143 C153 H153 119.3 . . ? C153 C163 C173 118.5(4) . . ? C153 C163 H163 120.7 . . ? C173 C163 H163 120.7 . . ? N23 C173 C163 128.7(3) . . ? N23 C173 C123 110.9(3) . . ? C163 C173 C123 120.3(3) . . ? C113 C183 H18I 109.5 . . ? C113 C183 H18J 109.5 . . ? H18I C183 H18J 109.5 . . ? C113 C183 H18K 109.5 . . ? H18I C183 H18K 109.5 . . ? H18J C183 H18K 109.5 . . ? N33 C193 C203 113.2(3) . . ? N33 C193 P3 122.2(2) . . ? C203 C193 P3 124.6(2) . . ? C193 C203 C213 104.9(3) . . ? C193 C203 C273 128.3(3) . . ? C213 C203 C273 126.8(3) . . ? C223 C213 C263 119.9(3) . . ? C223 C213 C203 134.0(3) . . ? C263 C213 C203 106.1(3) . . ? C233 C223 C213 118.4(3) . . ? C233 C223 H223 120.8 . . ? C213 C223 H223 120.8 . . ? C223 C233 C243 121.5(3) . . ? C223 C233 H233 119.2 . . ? C243 C233 H233 119.2 . . ? C253 C243 C233 121.9(3) . . ? C253 C243 H243 119.1 . . ? C233 C243 H243 119.1 . . ? C243 C253 C263 117.7(3) . . ? C243 C253 H253 121.2 . . ? C263 C253 H253 121.2 . . ? N33 C263 C253 127.6(3) . . ? N33 C263 C213 111.8(3) . . ? C253 C263 C213 120.6(3) . . ? C203 C273 H27G 109.5 . . ? C203 C273 H27H 109.5 . . ? H27G C273 H27H 109.5 . . ? C203 C273 H27I 109.5 . . ? H27G C273 H27I 109.5 . . ? H27H C273 H27I 109.5 . . ? P3 C283 H28G 109.5 . . ? P3 C283 H28H 109.5 . . ? H28G C283 H28H 109.5 . . ? P3 C283 H28I 109.5 . . ? H28G C283 H28I 109.5 . . ? H28H C283 H28I 109.5 . . ? C14 P4 C104 109.90(16) . . ? C14 P4 C194 110.13(16) . . ? C104 P4 C194 111.93(16) . . ? C14 P4 C284 108.64(15) . . ? C104 P4 C284 108.37(17) . . ? C194 P4 C284 107.79(18) . . ? C84 N14 C14 104.1(2) . . ? C84 N14 Cu3 120.45(19) . 2_666 ? C14 N14 Cu3 135.4(2) . 2_666 ? C174 N24 C104 105.2(3) . . ? C174 N24 Cu4 126.1(2) . . ? C104 N24 Cu4 127.0(2) . . ? C264 N34 C194 104.9(3) . . ? C264 N34 Cu4 127.7(2) . . ? C194 N34 Cu4 127.0(2) . . ? N14 C14 C24 113.2(3) . . ? N14 C14 P4 121.8(2) . . ? C24 C14 P4 124.9(2) . . ? C14 C24 C34 104.8(3) . . ? C14 C24 C94 128.2(3) . . ? C34 C24 C94 127.0(3) . . ? C44 C34 C24 134.7(3) . . ? C44 C34 C84 119.0(3) . . ? C24 C34 C84 106.3(3) . . ? C54 C44 C34 119.3(3) . . ? C54 C44 H44 120.3 . . ? C34 C44 H44 120.3 . . ? C44 C54 C64 121.4(3) . . ? C44 C54 H54 119.3 . . ? C64 C54 H54 119.3 . . ? C74 C64 C54 121.5(3) . . ? C74 C64 H64 119.3 . . ? C54 C64 H64 119.3 . . ? C64 C74 C84 117.7(3) . . ? C64 C74 H74 121.1 . . ? C84 C74 H74 121.1 . . ? N14 C84 C74 127.4(3) . . ? N14 C84 C34 111.6(3) . . ? C74 C84 C34 121.0(3) . . ? C24 C94 H94A 109.5 . . ? C24 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C24 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? N24 C104 C114 112.6(3) . . ? N24 C104 P4 118.7(3) . . ? C114 C104 P4 128.5(2) . . ? C104 C114 C124 104.8(3) . . ? C104 C114 C184 130.9(4) . . ? C124 C114 C184 124.3(4) . . ? C134 C124 C114 134.1(4) . . ? C134 C124 C174 119.2(3) . . ? C114 C124 C174 106.6(3) . . ? C144 C134 C124 118.6(4) . . ? C144 C134 H134 120.7 . . ? C124 C134 H134 120.7 . . ? C134 C144 C154 121.5(4) . . ? C134 C144 H144 119.3 . . ? C154 C144 H144 119.3 . . ? C164 C154 C144 121.6(4) . . ? C164 C154 H154 119.2 . . ? C144 C154 H154 119.2 . . ? C154 C164 C174 118.3(4) . . ? C154 C164 H164 120.9 . . ? C174 C164 H164 120.9 . . ? N24 C174 C164 128.4(3) . . ? N24 C174 C124 110.8(3) . . ? C164 C174 C124 120.8(3) . . ? C114 C184 H18L 109.5 . . ? C114 C184 H18M 109.5 . . ? H18L C184 H18M 109.5 . . ? C114 C184 H18N 109.5 . . ? H18L C184 H18N 109.5 . . ? H18M C184 H18N 109.5 . . ? N34 C194 C204 112.6(3) . . ? N34 C194 P4 119.3(3) . . ? C204 C194 P4 127.9(3) . . ? C194 C204 C214 104.8(3) . . ? C194 C204 C274 130.5(4) . . ? C214 C204 C274 124.7(4) . . ? C204 C214 C224 133.9(4) . . ? C204 C214 C264 106.4(4) . . ? C224 C214 C264 119.6(4) . . ? C204 C214 K4 108.3(3) . . ? C224 C214 K4 81.4(3) . . ? C264 C214 K4 77.0(2) . . ? C234 C224 C214 119.7(5) . . ? C234 C224 K4 82.8(3) . . ? C214 C224 K4 72.0(3) . . ? C234 C224 H224 120.2 . . ? C214 C224 H224 120.2 . . ? K4 C224 H224 115.7 . . ? C224 C234 C244 120.7(5) . . ? C224 C234 K4 72.8(3) . . ? C244 C234 K4 78.7(3) . . ? C224 C234 H234 119.6 . . ? C244 C234 H234 119.6 . . ? K4 C234 H234 119.9 . . ? C254 C244 C234 121.5(4) . . ? C254 C244 K4 74.1(2) . . ? C234 C244 K4 76.3(3) . . ? C254 C244 H244 119.3 . . ? C234 C244 H244 119.3 . . ? K4 C244 H244 121.5 . . ? C244 C254 C264 118.6(4) . . ? C244 C254 K4 81.4(3) . . ? C264 C254 K4 70.4(2) . . ? C244 C254 H254 120.7 . . ? C264 C254 H254 120.7 . . ? K4 C254 H254 118.4 . . ? N34 C264 C254 128.8(3) . . ? N34 C264 C214 111.3(3) . . ? C254 C264 C214 119.9(4) . . ? N34 C264 K4 108.3(2) . . ? C254 C264 K4 83.5(2) . . ? C214 C264 K4 75.8(2) . . ? C204 C274 H27J 109.5 . . ? C204 C274 H27K 109.5 . . ? H27J C274 H27K 109.5 . . ? C204 C274 H27L 109.5 . . ? H27J C274 H27L 109.5 . . ? H27K C274 H27L 109.5 . . ? P4 C284 H28J 109.5 . . ? P4 C284 H28K 109.5 . . ? H28J C284 H28K 109.5 . . ? P4 C284 H28L 109.5 . . ? H28J C284 H28L 109.5 . . ? H28K C284 H28L 109.5 . . ? C57 N17 C17 115.9(3) . . ? C57 N17 K3 123.1(2) . . ? C17 N17 K3 121.0(3) . . ? N17 C17 C27 123.8(4) . . ? N17 C17 H17 118.1 . . ? C27 C17 H17 118.1 . . ? C37 C27 C17 118.2(3) . . ? C37 C27 H27 120.9 . . ? C17 C27 H27 120.9 . . ? C27 C37 C47 119.2(4) . . ? C27 C37 H37 120.4 . . ? C47 C37 H37 120.4 . . ? C57 C47 C37 118.5(4) . . ? C57 C47 H47 120.7 . . ? C37 C47 H47 120.7 . . ? N17 C57 C47 124.3(4) . . ? N17 C57 H57 117.8 . . ? C47 C57 H57 117.8 . . ? C67 N27 C107 115.0(4) . . ? C67 N27 K3 106.8(3) . . ? C107 N27 K3 137.6(3) . . ? N27 C67 C77 124.5(5) . . ? N27 C67 K3 51.6(3) . . ? C77 C67 K3 173.0(3) . . ? N27 C67 H67 117.8 . . ? C77 C67 H67 117.8 . . ? K3 C67 H67 66.5 . . ? C87 C77 C67 118.8(5) . . ? C87 C77 H77 120.6 . . ? C67 C77 H77 120.6 . . ? C77 C87 C97 118.8(5) . . ? C77 C87 H87 120.6 . . ? C97 C87 H87 120.6 . . ? C87 C97 C107 118.2(5) . . ? C87 C97 H97 120.9 . . ? C107 C97 H97 120.9 . . ? N27 C107 C97 124.6(5) . . ? N27 C107 H107 117.7 . . ? C97 C107 H107 117.7 . . ? C11E N3E C15E 117.4(9) . . ? C11E N3E K3 105.1(10) . . ? C15E N3E K3 137.4(11) . . ? N3E C11E C12E 124.1(9) . . ? N3E C11E K3 52.3(9) . . ? C12E C11E K3 175.6(10) . . ? N3E C11E H11E 118.0 . . ? C12E C11E H11E 118.0 . . ? K3 C11E H11E 65.7 . . ? C13E C12E C11E 116.5(9) . . ? C13E C12E H12E 121.8 . . ? C11E C12E H12E 121.8 . . ? C12E C13E C14E 121.4(9) . . ? C12E C13E H13E 119.3 . . ? C14E C13E H13E 119.3 . . ? C13E C14E C15E 117.9(9) . . ? C13E C14E H14E 121.0 . . ? C15E C14E H14E 121.0 . . ? N3E C15E C14E 122.7(9) . . ? N3E C15E H15E 118.7 . . ? C14E C15E H15E 118.7 . . ? C11F N3F C15F 116.3(7) . . ? C11F N3F K3 112.8(6) . . ? C15F N3F K3 130.8(6) . . ? N3F C11F C12F 124.7(7) . . ? N3F C11F H11F 117.7 . . ? C12F C11F H11F 117.7 . . ? C13F C12F C11F 116.6(7) . . ? C13F C12F H12F 121.7 . . ? C11F C12F H12F 121.7 . . ? C12F C13F C14F 120.9(7) . . ? C12F C13F H13F 119.5 . . ? C14F C13F H13F 119.5 . . ? C13F C14F C15F 117.9(7) . . ? C13F C14F H14F 121.0 . . ? C15F C14F H14F 121.0 . . ? N3F C15F C14F 123.6(7) . . ? N3F C15F H15F 118.2 . . ? C14F C15F H15F 118.2 . . ? C58 N18 C18 118.5(4) . . ? C58 N18 K4 110.4(3) . . ? C18 N18 K4 121.3(3) . . ? N18 C18 C28 121.4(5) . . ? N18 C18 H18 119.3 . . ? C28 C18 H18 119.3 . . ? C38 C28 C18 117.1(5) . . ? C38 C28 H28 121.4 . . ? C18 C28 H28 121.4 . . ? C48 C38 C28 120.4(5) . . ? C48 C38 H38 119.8 . . ? C28 C38 H38 119.8 . . ? C38 C48 C58 119.3(5) . . ? C38 C48 H48 120.4 . . ? C58 C48 H48 120.4 . . ? N18 C58 C48 123.3(5) . . ? N18 C58 K4 48.7(3) . . ? C48 C58 K4 153.0(3) . . ? N18 C58 H58 118.3 . . ? C48 C58 H58 118.3 . . ? K4 C58 H58 75.9 . . ? C68 N28 C108 116.0(4) . . ? C68 N28 K4 134.0(3) . . ? C108 N28 K4 110.0(3) . . ? N28 C68 C78 123.6(5) . . ? N28 C68 H68 118.2 . . ? C78 C68 H68 118.2 . . ? C88 C78 C68 118.8(4) . . ? C88 C78 H78 120.6 . . ? C68 C78 H78 120.6 . . ? C98 C88 C78 119.1(5) . . ? C98 C88 H88 120.4 . . ? C78 C88 H88 120.4 . . ? C88 C98 C108 118.4(5) . . ? C88 C98 H98 120.8 . . ? C108 C98 H98 120.8 . . ? N28 C108 C98 124.0(5) . . ? N28 C108 H108 118.0 . . ? C98 C108 H108 118.0 . . ? C118 N38 C158 115.6(5) . . ? C118 N38 K4 125.9(5) . . ? C158 N38 K4 113.3(5) . . ? N38 C118 C128 123.4(6) . . ? N38 C118 H118 118.3 . . ? C128 C118 H118 118.3 . . ? C138 C128 C118 117.9(6) . . ? C138 C128 H128 121.0 . . ? C118 C128 H128 121.0 . . ? C128 C138 C148 121.1(6) . . ? C128 C138 H138 119.5 . . ? C148 C138 H138 119.5 . . ? C138 C148 C158 117.1(6) . . ? C138 C148 H148 121.5 . . ? C158 C148 H148 121.5 . . ? N38 C158 C148 124.9(6) . . ? N38 C158 K4 45.7(3) . . ? C148 C158 K4 159.3(4) . . ? N38 C158 H158 117.6 . . ? C148 C158 H158 117.6 . . ? K4 C158 H158 75.1 . . ? C1G N1G C5G 117.9(9) . . ? N1G C1G C2G 121.3(9) . . ? N1G C1G H1G 119.3 . . ? C2G C1G H1G 119.3 . . ? C3G C2G C1G 118.7(9) . . ? C3G C2G H2G 120.6 . . ? C1G C2G H2G 120.6 . . ? C2G C3G C4G 122.1(9) . . ? C2G C3G H3G 119.0 . . ? C4G C3G H3G 119.0 . . ? C3G C4G C5G 116.0(9) . . ? C3G C4G H4G 122.0 . . ? C5G C4G H4G 122.0 . . ? N1G C5G C4G 124.0(9) . . ? N1G C5G H5G 118.0 . . ? C4G C5G H5G 118.0 . . ? C1H N1H C5H 117.3(8) . . ? N1H C1H C2H 121.7(8) . . ? N1H C1H H1H 119.2 . . ? C2H C1H H1H 119.2 . . ? C3H C2H C1H 118.9(8) . . ? C3H C2H H2H 120.6 . . ? C1H C2H H2H 120.6 . . ? C2H C3H C4H 121.5(8) . . ? C2H C3H H3H 119.2 . . ? C4H C3H H3H 119.2 . . ? C3H C4H C5H 116.8(8) . . ? C3H C4H H4H 121.6 . . ? C5H C4H H4H 121.6 . . ? N1H C5H C4H 123.8(8) . . ? N1H C5H H5H 118.1 . . ? C4H C5H H5H 118.1 . . ? C6G N2G C10G 117.3(9) . . ? N2G C6G C7G 123.0(9) . . ? N2G C6G H6G 118.5 . . ? C7G C6G H6G 118.5 . . ? C8G C7G C6G 118.3(9) . . ? C8G C7G H7G 120.9 . . ? C6G C7G H7G 120.9 . . ? C7G C8G C9G 120.4(9) . . ? C7G C8G H8G 119.8 . . ? C9G C8G H8G 119.8 . . ? C8G C9G C10G 118.0(8) . . ? C8G C9G H9G 121.0 . . ? C10G C9G H9G 121.0 . . ? N2G C10G C9G 123.1(9) . . ? N2G C10G H10G 118.5 . . ? C9G C10G H10G 118.5 . . ? C6H N2H C10H 118.6(9) . . ? N2H C6H C7H 123.4(9) . . ? N2H C6H H6H 118.3 . . ? C7H C6H H6H 118.3 . . ? C8H C7H C6H 116.8(9) . . ? C8H C7H H7H 121.6 . . ? C6H C7H H7H 121.6 . . ? C9H C8H C7H 121.3(9) . . ? C9H C8H H8H 119.3 . . ? C7H C8H H8H 119.3 . . ? C8H C9H C10H 119.0(9) . . ? C8H C9H H9H 120.5 . . ? C10H C9H H9H 120.5 . . ? N2H C10H C9H 120.9(9) . . ? N2H C10H H10H 119.6 . . ? C9H C10H H10H 119.6 . . ? C11G N3G C15G 116.4(7) . . ? N3G C11G C12G 123.0(7) . . ? N3G C11G H11G 118.5 . . ? C12G C11G H11G 118.5 . . ? C13G C12G C11G 117.9(7) . . ? C13G C12G H12G 121.1 . . ? C11G C12G H12G 121.1 . . ? C14G C13G C12G 121.0(8) . . ? C14G C13G H13G 119.5 . . ? C12G C13G H13G 119.5 . . ? C13G C14G C15G 117.5(7) . . ? C13G C14G H14G 121.2 . . ? C15G C14G H14G 121.2 . . ? N3G C15G C14G 124.2(8) . . ? N3G C15G H15G 117.9 . . ? C14G C15G H15G 117.9 . . ? C11H N3H C15H 116.5(8) . . ? N3H C11H C12H 124.0(9) . . ? N3H C11H H11H 118.0 . . ? C12H C11H H11H 118.0 . . ? C13H C12H C11H 117.7(8) . . ? C13H C12H C13H 91.1(7) . 2_665 ? C11H C12H C13H 150.4(8) . 2_665 ? C13H C12H H12H 121.2 . . ? C11H C12H H12H 121.2 . . ? C13H C12H H12H 30.9 2_665 . ? C12H C13H C14H 120.7(8) . . ? C12H C13H H13H 119.6 . . ? C14H C13H H13H 119.6 . . ? C12H C13H H13H 31.6 2_665 . ? C13H C14H C15H 118.1(8) . . ? C13H C14H H14H 121.0 . . ? C15H C14H H14H 121.0 . . ? N3H C15H C14H 122.9(8) . . ? N3H C15H H15H 118.5 . . ? C14H C15H H15H 118.5 . . ? 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 Cu1 N32 1.926(3) . ? Cu1 N21 1.960(3) . ? Cu1 N11 2.000(3) . ? Cu2 N31 1.933(2) 2 ? Cu2 N12 1.976(3) . ? Cu2 N22 2.007(3) . ? K1 N15 2.813(4) . ? K1 N3A 2.831(6) . ? K1 N3B 2.906(19) . ? K1 N25 2.980(3) . ? K1 C61 3.139(6) . ? K1 C51 3.156(5) . ? K1 C22 3.225(4) . ? K1 C32 3.345(4) . ? K1 C71 3.466(5) . ? K1 C55 3.484(5) . ? K1 C41 3.503(5) . ? K2 N4C 2.837(8) . ? K2 N16 2.838(4) . ? K2 N26 2.874(5) . ? K2 N3C 2.885(7) . ? K2 N3D 2.926(15) . ? K2 N4D 2.940(11) . ? K2 C152 3.329(4) . ? K2 C142 3.358(5) . ? P1 C191 1.770(3) . ? P1 C101 1.781(3) . ? P1 C11 1.782(3) . ? P1 C281 1.801(3) . ? N11 C81 1.366(4) . ? N11 C11 1.380(4) . ? N21 C171 1.372(4) . ? N21 C101 1.382(4) . ? N31 C261 1.372(4) . ? N31 C191 1.385(4) . ? C11 C21 1.395(4) . ? C21 C31 1.414(5) . ? C21 C91 1.505(5) . ? C31 C41 1.407(5) . ? C31 C81 1.419(5) . ? C41 C51 1.364(6) . ? C41 H41 0.9500 . ? C51 C61 1.400(6) . ? C51 H51 0.9500 . ? C61 C71 1.372(6) . ? C61 H61 0.9500 . ? C71 C81 1.412(5) . ? C71 H71 0.9500 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C101 C111 1.402(4) . ? C111 C121 1.424(6) . ? C111 C181 1.498(6) . ? C121 C171 1.399(6) . ? C121 C131 1.431(5) . ? C131 C141 1.371(8) . ? C131 H131 0.9500 . ? C141 C151 1.384(8) . ? C141 H141 0.9500 . ? C151 C161 1.365(6) . ? C151 H151 0.9500 . ? C161 C171 1.415(5) . ? C161 H161 0.9500 . ? C181 H18A 0.9800 . ? C181 H18B 0.9800 . ? C181 H18C 0.9800 . ? C191 C201 1.392(4) . ? C201 C211 1.413(4) . ? C201 C271 1.498(4) . ? C211 C221 1.413(5) . ? C211 C261 1.419(4) . ? C221 C231 1.368(5) . ? C221 H221 0.9500 . ? C231 C241 1.386(6) . ? C231 H231 0.9500 . ? C241 C251 1.376(5) . ? C241 H241 0.9500 . ? C251 C261 1.402(5) . ? C251 H251 0.9500 . ? C271 H27A 0.9800 . ? C271 H27B 0.9800 . ? C271 H27C 0.9800 . ? C281 H28A 0.9800 . ? C281 H28B 0.9800 . ? C281 H28C 0.9800 . ? P2 C192 1.769(3) . ? P2 C12 1.782(3) . ? P2 C102 1.788(3) . ? P2 C282 1.797(4) . ? N12 C82 1.370(5) . ? N12 C12 1.378(4) . ? N22 C172 1.364(4) . ? N22 C102 1.371(4) . ? N32 C262 1.369(4) . ? N32 C192 1.382(4) . ? C12 C22 1.398(5) . ? C22 C32 1.418(5) . ? C22 C92 1.507(5) . ? C32 C42 1.417(5) . ? C32 C82 1.425(5) . ? C42 C52 1.367(7) . ? C42 H42 0.9500 . ? C52 C62 1.418(7) . ? C52 H52 0.9500 . ? C62 C72 1.369(6) . ? C62 H62 0.9500 . ? C72 C82 1.405(5) . ? C72 H72 0.9500 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C102 C112 1.378(5) . ? C112 C122 1.418(5) . ? C112 C182 1.504(6) . ? C122 C172 1.404(5) . ? C122 C132 1.415(6) . ? C132 C142 1.369(6) . ? C132 H132 0.9500 . ? C142 C152 1.396(6) . ? C142 H142 0.9500 . ? C152 C162 1.373(5) . ? C152 H152 0.9500 . ? C162 C172 1.402(4) . ? C162 H162 0.9500 . ? C182 H18D 0.9800 . ? C182 H18E 0.9800 . ? C182 H18F 0.9800 . ? C192 C202 1.397(4) . ? C202 C212 1.416(5) . ? C202 C272 1.487(5) . ? C212 C222 1.409(5) . ? C212 C262 1.421(5) . ? C222 C232 1.369(6) . ? C222 H222 0.9500 . ? C232 C242 1.398(6) . ? C232 H232 0.9500 . ? C242 C252 1.380(5) . ? C242 H242 0.9500 . ? C252 C262 1.399(5) . ? C252 H252 0.9500 . ? C272 H27D 0.9800 . ? C272 H27E 0.9800 . ? C272 H27F 0.9800 . ? C282 H28D 0.9800 . ? C282 H28E 0.9800 . ? C282 H28F 0.9800 . ? N15 C15 1.324(5) . ? N15 C55 1.329(5) . ? C15 C25 1.374(5) . ? C15 H15 0.9500 . ? C25 C35 1.354(6) . ? C25 H25 0.9500 . ? C35 C45 1.343(6) . ? C35 H35 0.9500 . ? C45 C55 1.365(6) . ? C45 H45 0.9500 . ? C55 H55 0.9500 . ? N25 C65 1.333(4) . ? N25 C105 1.337(4) . ? C65 C75 1.375(5) . ? C65 H65 0.9500 . ? C75 C85 1.363(5) . ? C75 H75 0.9500 . ? C85 C95 1.374(5) . ? C85 H85 0.9500 . ? C95 C105 1.368(4) . ? C95 H95 0.9500 . ? C105 H105 0.9500 . ? N3A C11A 1.307(6) . ? N3A C15A 1.314(6) . ? C11A C12A 1.382(6) . ? C11A H11A 0.9500 . ? C12A C13A 1.342(7) . ? C12A H12A 0.9500 . ? C13A C14A 1.349(7) . ? C13A H13A 0.9500 . ? C14A C15A 1.370(6) . ? C14A H14A 0.9500 . ? C15A H15A 0.9500 . ? N3B C11B 1.315(7) . ? N3B C15B 1.324(7) . ? C11B C12B 1.374(7) . ? C11B H11B 0.9500 . ? C12B C13B 1.347(7) . ? C12B H12B 0.9500 . ? C13B C14B 1.351(7) . ? C13B H13B 0.9500 . ? C14B C15B 1.365(7) . ? C14B H14B 0.9500 . ? C15B H15B 0.9500 . ? N16 C56 1.320(4) . ? N16 C16 1.324(4) . ? C16 C26 1.366(5) . ? C16 H16 0.9500 . ? C26 C36 1.369(5) . ? C26 H26 0.9500 . ? C36 C46 1.362(5) . ? C36 H36 0.9500 . ? C46 C56 1.358(5) . ? C46 H46 0.9500 . ? C56 H56 0.9500 . ? N26 C66 1.306(5) . ? N26 C106 1.329(6) . ? C66 C76 1.368(5) . ? C66 H66 0.9500 . ? C76 C86 1.340(6) . ? C76 H76 0.9500 . ? C86 C96 1.351(6) . ? C86 H86 0.9500 . ? C96 C106 1.370(6) . ? C96 H96 0.9500 . ? C106 H106 0.9500 . ? N3C C11C 1.296(6) . ? N3C C15C 1.322(6) . ? C11C C12C 1.358(6) . ? C11C H11C 0.9500 . ? C12C C13C 1.332(7) . ? C12C H12C 0.9500 . ? C13C C14C 1.359(7) . ? C13C H13C 0.9500 . ? C14C C15C 1.370(7) . ? C14C H14C 0.9500 . ? C15C H15C 0.9500 . ? N3D C11D 1.315(7) . ? N3D C15D 1.321(7) . ? C11D C12D 1.377(7) . ? C11D H11D 0.9500 . ? C12D C13D 1.344(7) . ? C12D H12D 0.9500 . ? C13D C14D 1.361(7) . ? C13D H13D 0.9500 . ? C14D C15D 1.357(7) . ? C14D H14D 0.9500 . ? C15D H15D 0.9500 . ? N4C C20C 1.324(7) . ? N4C C16C 1.335(7) . ? C16C C17C 1.380(7) . ? C16C H16C 0.9500 . ? C17C C18C 1.342(7) . ? C17C H17C 0.9500 . ? C18C C19C 1.351(7) . ? C18C H18G 0.9500 . ? C19C C20C 1.375(7) . ? C19C H19C 0.9500 . ? C20C H20C 0.9500 . ? N4D C16D 1.321(7) . ? N4D C20D 1.333(7) . ? C16D C17D 1.378(7) . ? C16D H16D 0.9500 . ? C17D C18D 1.348(7) . ? C17D H17D 0.9500 . ? C18D C19D 1.357(7) . ? C18D H18H 0.9500 . ? C19D C20D 1.371(7) . ? C19D H19D 0.9500 . ? C20D H20D 0.9500 . ? Cu3 N14 1.940(2) 2_666 ? Cu3 N13 1.976(3) . ? Cu3 N23 1.991(3) . ? Cu4 N33 1.920(2) . ? Cu4 N24 1.967(3) . ? Cu4 N34 2.004(3) . ? K3 N3E 2.713(17) . ? K3 N17 2.746(3) . ? K3 N27 2.788(4) . ? K3 N3F 2.832(9) . ? K3 C83 2.906(3) . ? K3 C33 3.104(3) . ? K3 N13 3.115(3) . ? K3 C11E 3.309(15) . ? K3 C13 3.369(3) . ? K3 C73 3.370(4) . ? K3 C67 3.407(6) . ? K3 C23 3.423(3) . ? K4 N38 2.683(6) . ? K4 N18 2.746(4) . ? K4 N28 2.907(4) . ? K4 C214 3.002(4) . ? K4 C264 3.018(4) . ? K4 C224 3.121(5) . ? K4 C254 3.182(4) . ? K4 C234 3.242(5) . ? K4 C244 3.271(5) . ? K4 C58 3.425(6) . ? K4 C158 3.442(6) . ? P3 C193 1.761(3) . ? P3 C103 1.778(3) . ? P3 C13 1.789(3) . ? P3 C283 1.793(3) . ? N13 C83 1.370(4) . ? N13 C13 1.384(4) . ? N23 C173 1.367(4) . ? N23 C103 1.388(4) . ? N33 C263 1.368(4) . ? N33 C193 1.389(4) . ? C13 C23 1.396(4) . ? C23 C33 1.421(5) . ? C23 C93 1.504(5) . ? C33 C43 1.403(5) . ? C33 C83 1.422(5) . ? C43 C53 1.358(6) . ? C43 H43 0.9500 . ? C53 C63 1.402(7) . ? C53 H53 0.9500 . ? C63 C73 1.371(6) . ? C63 H63 0.9500 . ? C73 C83 1.404(5) . ? C73 H73 0.9500 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C103 C113 1.395(4) . ? C113 C123 1.412(5) . ? C113 C183 1.509(5) . ? C123 C133 1.408(5) . ? C123 C173 1.423(5) . ? C133 C143 1.362(5) . ? C133 H133 0.9500 . ? C143 C153 1.409(6) . ? C143 H143 0.9500 . ? C153 C163 1.369(5) . ? C153 H153 0.9500 . ? C163 C173 1.406(5) . ? C163 H163 0.9500 . ? C183 H18I 0.9800 . ? C183 H18J 0.9800 . ? C183 H18K 0.9800 . ? C193 C203 1.392(4) . ? C203 C213 1.418(5) . ? C203 C273 1.505(4) . ? C213 C223 1.406(5) . ? C213 C263 1.417(4) . ? C223 C233 1.363(5) . ? C223 H223 0.9500 . ? C233 C243 1.400(5) . ? C233 H233 0.9500 . ? C243 C253 1.367(5) . ? C243 H243 0.9500 . ? C253 C263 1.410(4) . ? C253 H253 0.9500 . ? C273 H27G 0.9800 . ? C273 H27H 0.9800 . ? C273 H27I 0.9800 . ? C283 H28G 0.9800 . ? C283 H28H 0.9800 . ? C283 H28I 0.9800 . ? P4 C14 1.769(3) . ? P4 C104 1.784(4) . ? P4 C194 1.789(4) . ? P4 C284 1.795(3) . ? N14 C84 1.363(4) . ? N14 C14 1.381(4) . ? N24 C174 1.357(5) . ? N24 C104 1.386(4) . ? N34 C264 1.357(5) . ? N34 C194 1.377(4) . ? C14 C24 1.392(4) . ? C24 C34 1.411(4) . ? C24 C94 1.495(5) . ? C34 C44 1.408(4) . ? C34 C84 1.417(4) . ? C44 C54 1.367(5) . ? C44 H44 0.9500 . ? C54 C64 1.388(6) . ? C54 H54 0.9500 . ? C64 C74 1.386(5) . ? C64 H64 0.9500 . ? C74 C84 1.405(4) . ? C74 H74 0.9500 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C104 C114 1.390(5) . ? C114 C124 1.418(5) . ? C114 C184 1.508(5) . ? C124 C134 1.409(6) . ? C124 C174 1.421(5) . ? C134 C144 1.371(6) . ? C134 H134 0.9500 . ? C144 C154 1.398(6) . ? C144 H144 0.9500 . ? C154 C164 1.364(6) . ? C154 H154 0.9500 . ? C164 C174 1.403(5) . ? C164 H164 0.9500 . ? C184 H18L 0.9800 . ? C184 H18M 0.9800 . ? C184 H18N 0.9800 . ? C194 C204 1.402(6) . ? C204 C214 1.408(6) . ? C204 C274 1.513(6) . ? C214 C224 1.415(6) . ? C214 C264 1.419(5) . ? C224 C234 1.351(7) . ? C224 H224 0.9500 . ? C234 C244 1.410(7) . ? C234 H234 0.9500 . ? C244 C254 1.374(6) . ? C244 H244 0.9500 . ? C254 C264 1.407(5) . ? C254 H254 0.9500 . ? C274 H27J 0.9800 . ? C274 H27K 0.9800 . ? C274 H27L 0.9800 . ? C284 H28J 0.9800 . ? C284 H28K 0.9800 . ? C284 H28L 0.9800 . ? N17 C57 1.322(4) . ? N17 C17 1.337(4) . ? C17 C27 1.370(5) . ? C17 H17 0.9500 . ? C27 C37 1.359(5) . ? C27 H27 0.9500 . ? C37 C47 1.366(4) . ? C37 H37 0.9500 . ? C47 C57 1.359(5) . ? C47 H47 0.9500 . ? C57 H57 0.9500 . ? N27 C67 1.310(5) . ? N27 C107 1.315(5) . ? C67 C77 1.361(6) . ? C67 H67 0.9500 . ? C77 C87 1.339(6) . ? C77 H77 0.9500 . ? C87 C97 1.346(6) . ? C87 H87 0.9500 . ? C97 C107 1.363(6) . ? C97 H97 0.9500 . ? C107 H107 0.9500 . ? N3E C11E 1.315(7) . ? N3E C15E 1.325(7) . ? C11E C12E 1.374(7) . ? C11E H11E 0.9500 . ? C12E C13E 1.350(7) . ? C12E H12E 0.9500 . ? C13E C14E 1.350(7) . ? C13E H13E 0.9500 . ? C14E C15E 1.366(7) . ? C14E H14E 0.9500 . ? C15E H15E 0.9500 . ? N3F C11F 1.311(6) . ? N3F C15F 1.319(6) . ? C11F C12F 1.381(6) . ? C11F H11F 0.9500 . ? C12F C13F 1.346(7) . ? C12F H12F 0.9500 . ? C13F C14F 1.347(7) . ? C13F H13F 0.9500 . ? C14F C15F 1.370(7) . ? C14F H14F 0.9500 . ? C15F H15F 0.9500 . ? N18 C58 1.301(5) . ? N18 C18 1.318(5) . ? C18 C28 1.385(6) . ? C18 H18 0.9500 . ? C28 C38 1.359(6) . ? C28 H28 0.9500 . ? C38 C48 1.324(6) . ? C38 H38 0.9500 . ? C48 C58 1.330(6) . ? C48 H48 0.9500 . ? C58 H58 0.9500 . ? N28 C68 1.321(5) . ? N28 C108 1.328(5) . ? C68 C78 1.371(5) . ? C68 H68 0.9500 . ? C78 C88 1.353(5) . ? C78 H78 0.9500 . ? C88 C98 1.353(5) . ? C88 H88 0.9500 . ? C98 C108 1.367(5) . ? C98 H98 0.9500 . ? C108 H108 0.9500 . ? N38 C118 1.305(6) . ? N38 C158 1.342(6) . ? C118 C128 1.402(6) . ? C118 H118 0.9500 . ? C128 C138 1.331(6) . ? C128 H128 0.9500 . ? C138 C148 1.351(6) . ? C138 H138 0.9500 . ? C148 C158 1.362(6) . ? C148 H148 0.9500 . ? C158 H158 0.9500 . ? N1G C1G 1.318(7) . ? N1G C5G 1.334(7) . ? C1G C2G 1.374(7) . ? C1G H1G 0.9500 . ? C2G C3G 1.341(7) . ? C2G H2G 0.9500 . ? C3G C4G 1.343(7) . ? C3G H3G 0.9500 . ? C4G C5G 1.367(7) . ? C4G H4G 0.9500 . ? C5G H5G 0.9500 . ? N1H C1H 1.319(7) . ? N1H C5H 1.339(7) . ? C1H C2H 1.372(7) . ? C1H H1H 0.9500 . ? C2H C3H 1.338(7) . ? C2H H2H 0.9500 . ? C3H C4H 1.339(7) . ? C3H H3H 0.9500 . ? C4H C5H 1.363(7) . ? C4H H4H 0.9500 . ? C5H H5H 0.9500 . ? N2G C6G 1.305(7) . ? N2G C10G 1.328(7) . ? C6G C7G 1.378(7) . ? C6G H6G 0.9500 . ? C7G C8G 1.330(7) . ? C7G H7G 0.9500 . ? C8G C9G 1.353(7) . ? C8G H8G 0.9500 . ? C9G C10G 1.359(7) . ? C9G H9G 0.9500 . ? C10G H10G 0.9500 . ? N2H C6H 1.311(7) . ? N2H C10H 1.325(7) . ? C6H C7H 1.371(7) . ? C6H H6H 0.9500 . ? C7H C8H 1.339(7) . ? C7H H7H 0.9500 . ? C8H C9H 1.339(7) . ? C8H H8H 0.9500 . ? C9H C10H 1.370(7) . ? C9H H9H 0.9500 . ? C10H H10H 0.9500 . ? N3G C11G 1.315(6) . ? N3G C15G 1.342(7) . ? C11G C12G 1.377(7) . ? C11G H11G 0.9500 . ? C12G C13G 1.351(7) . ? C12G H12G 0.9500 . ? C13G C14G 1.341(7) . ? C13G H13G 0.9500 . ? C14G C15G 1.350(7) . ? C14G H14G 0.9500 . ? C15G H15G 0.9500 . ? N3H C11H 1.316(7) . ? N3H C15H 1.322(7) . ? C11H C12H 1.367(7) . ? C11H H11H 0.9500 . ? C12H C13H 1.335(7) . ? C12H C13H 1.950(14) 2_665 ? C12H H12H 0.9500 . ? C13H C14H 1.343(7) . ? C13H H13H 0.9500 . ? C14H C15H 1.372(7) . ? C14H H14H 0.9500 . ? C15H H15H 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 C81 N11 C11 C21 1.0(4) . . . . ? Cu1 N11 C11 C21 -161.6(2) . . . . ? C81 N11 C11 P1 177.3(2) . . . . ? Cu1 N11 C11 P1 14.7(4) . . . . ? C191 P1 C11 N11 140.4(2) . . . . ? C101 P1 C11 N11 17.9(3) . . . . ? C281 P1 C11 N11 -101.6(3) . . . . ? C191 P1 C11 C21 -43.8(3) . . . . ? C101 P1 C11 C21 -166.3(3) . . . . ? C281 P1 C11 C21 74.2(3) . . . . ? N11 C11 C21 C31 -0.6(4) . . . . ? P1 C11 C21 C31 -176.8(2) . . . . ? N11 C11 C21 C91 177.8(4) . . . . ? P1 C11 C21 C91 1.6(5) . . . . ? C11 C21 C31 C41 -177.9(4) . . . . ? C91 C21 C31 C41 3.6(7) . . . . ? C11 C21 C31 C81 0.1(4) . . . . ? C91 C21 C31 C81 -178.4(4) . . . . ? C21 C31 C41 C51 177.2(4) . . . . ? C81 C31 C41 C51 -0.6(6) . . . . ? C21 C31 C41 K1 -121.9(4) . . . . ? C81 C31 C41 K1 60.4(3) . . . . ? C31 C41 C51 C61 0.1(8) . . . . ? K1 C41 C51 C61 -76.0(5) . . . . ? C31 C41 C51 K1 76.2(4) . . . . ? C41 C51 C61 C71 0.8(8) . . . . ? K1 C51 C61 C71 -84.5(5) . . . . ? C41 C51 C61 K1 85.3(5) . . . . ? C51 C61 C71 C81 -1.3(7) . . . . ? K1 C61 C71 C81 -78.1(4) . . . . ? C51 C61 C71 K1 76.8(5) . . . . ? C11 N11 C81 C71 177.8(4) . . . . ? Cu1 N11 C81 C71 -19.9(5) . . . . ? C11 N11 C81 C31 -0.9(4) . . . . ? Cu1 N11 C81 C31 161.4(2) . . . . ? C61 C71 C81 N11 -177.8(4) . . . . ? K1 C71 C81 N11 119.8(3) . . . . ? C61 C71 C81 C31 0.9(6) . . . . ? K1 C71 C81 C31 -61.5(3) . . . . ? C41 C31 C81 N11 178.9(3) . . . . ? C21 C31 C81 N11 0.5(4) . . . . ? C41 C31 C81 C71 0.0(6) . . . . ? C21 C31 C81 C71 -178.3(3) . . . . ? C171 N21 C101 C111 -0.3(3) . . . . ? Cu1 N21 C101 C111 -163.9(2) . . . . ? C171 N21 C101 P1 -173.5(2) . . . . ? Cu1 N21 C101 P1 23.0(4) . . . . ? C191 P1 C101 N21 -160.0(2) . . . . ? C11 P1 C101 N21 -37.5(3) . . . . ? C281 P1 C101 N21 81.0(3) . . . . ? C191 P1 C101 C111 27.9(3) . . . . ? C11 P1 C101 C111 150.4(3) . . . . ? C281 P1 C101 C111 -91.1(3) . . . . ? N21 C101 C111 C121 0.7(4) . . . . ? P1 C101 C111 C121 173.2(2) . . . . ? N21 C101 C111 C181 -176.6(4) . . . . ? P1 C101 C111 C181 -4.0(6) . . . . ? C101 C111 C121 C171 -0.7(4) . . . . ? C181 C111 C121 C171 176.6(4) . . . . ? C101 C111 C121 C131 -178.0(4) . . . . ? C181 C111 C121 C131 -0.6(7) . . . . ? C171 C121 C131 C141 0.7(6) . . . . ? C111 C121 C131 C141 177.7(4) . . . . ? C121 C131 C141 C151 1.3(8) . . . . ? C131 C141 C151 C161 -1.1(8) . . . . ? C141 C151 C161 C171 -1.1(6) . . . . ? C101 N21 C171 C121 -0.2(4) . . . . ? Cu1 N21 C171 C121 163.8(2) . . . . ? C101 N21 C171 C161 -178.8(3) . . . . ? Cu1 N21 C171 C161 -14.8(5) . . . . ? C111 C121 C171 N21 0.6(4) . . . . ? C131 C121 C171 N21 178.3(3) . . . . ? C111 C121 C171 C161 179.3(3) . . . . ? C131 C121 C171 C161 -3.0(5) . . . . ? C151 C161 C171 N21 -178.4(4) . . . . ? C151 C161 C171 C121 3.1(5) . . . . ? C261 N31 C191 C201 0.0(4) . . . . ? Cu2 N31 C191 C201 173.9(3) 2 . . . ? C261 N31 C191 P1 176.7(3) . . . . ? Cu2 N31 C191 P1 -9.4(5) 2 . . . ? C101 P1 C191 N31 -113.9(3) . . . . ? C11 P1 C191 N31 121.8(3) . . . . ? C281 P1 C191 N31 5.0(3) . . . . ? C101 P1 C191 C201 62.4(3) . . . . ? C11 P1 C191 C201 -61.8(3) . . . . ? C281 P1 C191 C201 -178.7(3) . . . . ? N31 C191 C201 C211 0.8(4) . . . . ? P1 C191 C201 C211 -175.8(2) . . . . ? N31 C191 C201 C271 178.5(3) . . . . ? P1 C191 C201 C271 1.9(5) . . . . ? C191 C201 C211 C221 178.2(4) . . . . ? C271 C201 C211 C221 0.4(7) . . . . ? C191 C201 C211 C261 -1.3(4) . . . . ? C271 C201 C211 C261 -179.0(4) . . . . ? C201 C211 C221 C231 -179.6(5) . . . . ? C261 C211 C221 C231 -0.2(7) . . . . ? C211 C221 C231 C241 -2.0(9) . . . . ? C221 C231 C241 C251 2.0(10) . . . . ? C231 C241 C251 C261 0.4(9) . . . . ? C191 N31 C261 C251 178.4(4) . . . . ? Cu2 N31 C261 C251 3.3(6) 2 . . . ? C191 N31 C261 C211 -0.8(4) . . . . ? Cu2 N31 C261 C211 -175.9(2) 2 . . . ? C241 C251 C261 N31 178.3(5) . . . . ? C241 C251 C261 C211 -2.6(7) . . . . ? C201 C211 C261 N31 1.3(4) . . . . ? C221 C211 C261 N31 -178.2(4) . . . . ? C201 C211 C261 C251 -177.9(4) . . . . ? C221 C211 C261 C251 2.6(6) . . . . ? C82 N12 C12 C22 0.2(4) . . . . ? Cu2 N12 C12 C22 166.0(2) . . . . ? C82 N12 C12 P2 173.1(3) . . . . ? Cu2 N12 C12 P2 -21.0(4) . . . . ? C192 P2 C12 N12 165.9(2) . . . . ? C102 P2 C12 N12 43.9(3) . . . . ? C282 P2 C12 N12 -74.3(3) . . . . ? C192 P2 C12 C22 -22.3(4) . . . . ? C102 P2 C12 C22 -144.3(3) . . . . ? C282 P2 C12 C22 97.4(3) . . . . ? N12 C12 C22 C32 -0.4(4) . . . . ? P2 C12 C22 C32 -172.5(3) . . . . ? N12 C12 C22 C92 -179.5(4) . . . . ? P2 C12 C22 C92 8.5(6) . . . . ? N12 C12 C22 K1 86.2(3) . . . . ? P2 C12 C22 K1 -85.8(3) . . . . ? C12 C22 C32 C42 178.5(5) . . . . ? C92 C22 C32 C42 -2.3(7) . . . . ? K1 C22 C32 C42 71.3(5) . . . . ? C12 C22 C32 C82 0.5(4) . . . . ? C92 C22 C32 C82 179.7(4) . . . . ? K1 C22 C32 C82 -106.7(3) . . . . ? C12 C22 C32 K1 107.2(3) . . . . ? C92 C22 C32 K1 -73.6(3) . . . . ? C22 C32 C42 C52 -177.9(5) . . . . ? C82 C32 C42 C52 -0.1(7) . . . . ? K1 C32 C42 C52 -113.1(5) . . . . ? C32 C42 C52 C62 -1.3(8) . . . . ? C42 C52 C62 C72 1.1(9) . . . . ? C52 C62 C72 C82 0.6(9) . . . . ? C12 N12 C82 C72 179.5(4) . . . . ? Cu2 N12 C82 C72 13.3(6) . . . . ? C12 N12 C82 C32 0.2(4) . . . . ? Cu2 N12 C82 C32 -166.0(3) . . . . ? C62 C72 C82 N12 178.7(5) . . . . ? C62 C72 C82 C32 -2.0(7) . . . . ? C42 C32 C82 N12 -178.8(4) . . . . ? C22 C32 C82 N12 -0.5(4) . . . . ? K1 C32 C82 N12 -77.8(3) . . . . ? C42 C32 C82 C72 1.8(6) . . . . ? C22 C32 C82 C72 -179.9(4) . . . . ? K1 C32 C82 C72 102.8(4) . . . . ? C172 N22 C102 C112 -0.5(5) . . . . ? Cu2 N22 C102 C112 173.0(3) . . . . ? C172 N22 C102 P2 -178.6(3) . . . . ? Cu2 N22 C102 P2 -5.1(4) . . . . ? C192 P2 C102 N22 -154.0(3) . . . . ? C12 P2 C102 N22 -30.7(4) . . . . ? C282 P2 C102 N22 86.9(3) . . . . ? C192 P2 C102 C112 28.2(5) . . . . ? C12 P2 C102 C112 151.6(4) . . . . ? C282 P2 C102 C112 -90.9(4) . . . . ? N22 C102 C112 C122 0.1(6) . . . . ? P2 C102 C112 C122 178.1(3) . . . . ? N22 C102 C112 C182 -176.6(7) . . . . ? P2 C102 C112 C182 1.3(10) . . . . ? C102 C112 C122 C172 0.3(6) . . . . ? C182 C112 C122 C172 177.3(7) . . . . ? C102 C112 C122 C132 -178.7(6) . . . . ? C182 C112 C122 C132 -1.8(11) . . . . ? C172 C122 C132 C142 1.6(8) . . . . ? C112 C122 C132 C142 -179.5(6) . . . . ? C122 C132 C142 C152 0.1(9) . . . . ? C122 C132 C142 K2 77.1(6) . . . . ? C132 C142 C152 C162 -0.9(7) . . . . ? K2 C142 C152 C162 -87.7(3) . . . . ? C132 C142 C152 K2 86.9(5) . . . . ? C142 C152 C162 C172 -0.1(6) . . . . ? K2 C152 C162 C172 -79.6(3) . . . . ? C102 N22 C172 C162 -178.1(3) . . . . ? Cu2 N22 C172 C162 8.7(5) . . . . ? C102 N22 C172 C122 0.7(4) . . . . ? Cu2 N22 C172 C122 -172.5(3) . . . . ? C152 C162 C172 N22 -179.5(3) . . . . ? C152 C162 C172 C122 1.7(5) . . . . ? C132 C122 C172 N22 178.5(4) . . . . ? C112 C122 C172 N22 -0.7(5) . . . . ? C132 C122 C172 C162 -2.5(7) . . . . ? C112 C122 C172 C162 178.3(4) . . . . ? C262 N32 C192 C202 0.4(4) . . . . ? Cu1 N32 C192 C202 -175.9(2) . . . . ? C262 N32 C192 P2 174.0(2) . . . . ? Cu1 N32 C192 P2 -2.3(4) . . . . ? C12 P2 C192 N32 126.3(3) . . . . ? C102 P2 C192 N32 -109.8(3) . . . . ? C282 P2 C192 N32 8.3(3) . . . . ? C12 P2 C192 C202 -60.8(3) . . . . ? C102 P2 C192 C202 63.0(3) . . . . ? C282 P2 C192 C202 -178.8(3) . . . . ? N32 C192 C202 C212 -0.4(4) . . . . ? P2 C192 C202 C212 -173.8(3) . . . . ? N32 C192 C202 C272 177.8(4) . . . . ? P2 C192 C202 C272 4.3(6) . . . . ? C192 C202 C212 C222 179.3(5) . . . . ? C272 C202 C212 C222 1.1(8) . . . . ? C192 C202 C212 C262 0.2(4) . . . . ? C272 C202 C212 C262 -178.0(4) . . . . ? C202 C212 C222 C232 -179.4(5) . . . . ? C262 C212 C222 C232 -0.4(7) . . . . ? C212 C222 C232 C242 1.3(8) . . . . ? C222 C232 C242 C252 -0.8(9) . . . . ? C232 C242 C252 C262 -0.7(8) . . . . ? C192 N32 C262 C252 -178.3(4) . . . . ? Cu1 N32 C262 C252 -1.4(5) . . . . ? C192 N32 C262 C212 -0.2(4) . . . . ? Cu1 N32 C262 C212 176.6(2) . . . . ? C242 C252 C262 N32 179.5(4) . . . . ? C242 C252 C262 C212 1.6(6) . . . . ? C222 C212 C262 N32 -179.3(4) . . . . ? C202 C212 C262 N32 0.0(4) . . . . ? C222 C212 C262 C252 -1.1(6) . . . . ? C202 C212 C262 C252 178.2(4) . . . . ? C55 N15 C15 C25 -0.3(2) . . . . ? K1 N15 C15 C25 138.8(3) . . . . ? N15 C15 C25 C35 0.1(3) . . . . ? C15 C25 C35 C45 -0.3(6) . . . . ? C25 C35 C45 C55 0.8(7) . . . . ? C15 N15 C55 C45 0.9(5) . . . . ? K1 N15 C55 C45 -143.5(4) . . . . ? C15 N15 C55 K1 144.4(3) . . . . ? C35 C45 C55 N15 -1.1(7) . . . . ? C35 C45 C55 K1 -68.5(9) . . . . ? C105 N25 C65 C75 0.1(2) . . . . ? K1 N25 C65 C75 -178.9(3) . . . . ? N25 C65 C75 C85 0.3(2) . . . . ? C65 C75 C85 C95 -0.8(4) . . . . ? C75 C85 C95 C105 0.8(5) . . . . ? C65 N25 C105 C95 0.0(4) . . . . ? K1 N25 C105 C95 179.2(3) . . . . ? C85 C95 C105 N25 -0.4(5) . . . . ? C15A N3A C11A C12A 0.0(3) . . . . ? K1 N3A C11A C12A -161.6(4) . . . . ? N3A C11A C12A C13A 0.2(3) . . . . ? C11A C12A C13A C14A -0.6(7) . . . . ? C12A C13A C14A C15A 0.7(9) . . . . ? C11A N3A C15A C14A 0.1(7) . . . . ? K1 N3A C15A C14A 161.0(5) . . . . ? C13A C14A C15A N3A -0.5(9) . . . . ? C15B N3B C11B C12B -0.1(3) . . . . ? K1 N3B C11B C12B -163.2(13) . . . . ? N3B C11B C12B C13B 0.1(3) . . . . ? C11B C12B C13B C14B -0.4(7) . . . . ? C12B C13B C14B C15B 0.6(10) . . . . ? C11B N3B C15B C14B 0.3(8) . . . . ? K1 N3B C15B C14B 162.6(14) . . . . ? C13B C14B C15B N3B -0.6(10) . . . . ? C56 N16 C16 C26 -0.1(2) . . . . ? K2 N16 C16 C26 173.67(19) . . . . ? N16 C16 C26 C36 -0.5(2) . . . . ? C16 C26 C36 C46 1.2(4) . . . . ? C26 C36 C46 C56 -1.3(5) . . . . ? C16 N16 C56 C46 -0.1(4) . . . . ? K2 N16 C56 C46 -173.9(3) . . . . ? C36 C46 C56 N16 0.8(5) . . . . ? C106 N26 C66 C76 -0.2(3) . . . . ? K2 N26 C66 C76 146.5(3) . . . . ? N26 C66 C76 C86 -0.5(3) . . . . ? C66 C76 C86 C96 1.2(6) . . . . ? C76 C86 C96 C106 -1.3(7) . . . . ? C66 N26 C106 C96 0.2(6) . . . . ? K2 N26 C106 C96 -145.2(4) . . . . ? C86 C96 C106 N26 0.5(8) . . . . ? C15C N3C C11C C12C 0.0(3) . . . . ? K2 N3C C11C C12C -170.2(4) . . . . ? N3C C11C C12C C13C 0.0(3) . . . . ? C11C C12C C13C C14C 0.0(7) . . . . ? C12C C13C C14C C15C 0.1(9) . . . . ? C11C N3C C15C C14C 0.1(7) . . . . ? K2 N3C C15C C14C 168.3(6) . . . . ? C13C C14C C15C N3C -0.2(9) . . . . ? C15D N3D C11D C12D 0.3(3) . . . . ? K2 N3D C11D C12D -172.7(10) . . . . ? N3D C11D C12D C13D -0.3(3) . . . . ? C11D C12D C13D C14D 0.9(7) . . . . ? C12D C13D C14D C15D -1.6(10) . . . . ? C11D N3D C15D C14D -1.1(8) . . . . ? K2 N3D C15D C14D 170.8(12) . . . . ? C13D C14D C15D N3D 1.7(10) . . . . ? C20C N4C C16C C17C -0.3(3) . . . . ? K2 N4C C16C C17C 176.1(6) . . . . ? N4C C16C C17C C18C -0.4(3) . . . . ? C16C C17C C18C C19C 0.7(7) . . . . ? C17C C18C C19C C20C -0.4(9) . . . . ? C16C N4C C20C C19C 0.7(7) . . . . ? K2 N4C C20C C19C -175.7(7) . . . . ? C18C C19C C20C N4C -0.4(10) . . . . ? C20D N4D C16D C17D -0.1(3) . . . . ? K2 N4D C16D C17D -175.1(9) . . . . ? N4D C16D C17D C18D 0.4(3) . . . . ? C16D C17D C18D C19D -1.3(7) . . . . ? C17D C18D C19D C20D 1.8(9) . . . . ? C16D N4D C20D C19D 0.7(8) . . . . ? K2 N4D C20D C19D 177.0(8) . . . . ? C18D C19D C20D N4D -1.6(10) . . . . ? C83 N13 C13 C23 -0.7(4) . . . . ? Cu3 N13 C13 C23 -176.8(2) . . . . ? K3 N13 C13 C23 -67.9(2) . . . . ? C83 N13 C13 P3 -175.5(2) . . . . ? Cu3 N13 C13 P3 8.4(4) . . . . ? K3 N13 C13 P3 117.3(2) . . . . ? C83 N13 C13 K3 67.2(2) . . . . ? Cu3 N13 C13 K3 -108.8(2) . . . . ? C193 P3 C13 N13 -158.4(2) . . . . ? C103 P3 C13 N13 -36.1(3) . . . . ? C283 P3 C13 N13 82.8(3) . . . . ? C193 P3 C13 C23 27.6(3) . . . . ? C103 P3 C13 C23 149.9(3) . . . . ? C283 P3 C13 C23 -91.2(3) . . . . ? C193 P3 C13 K3 -76.87(18) . . . . ? C103 P3 C13 K3 45.5(2) . . . . ? C283 P3 C13 K3 164.40(15) . . . . ? N13 C13 C23 C33 1.3(4) . . . . ? P3 C13 C23 C33 175.6(2) . . . . ? K3 C13 C23 C33 -59.0(2) . . . . ? N13 C13 C23 C93 -177.9(3) . . . . ? P3 C13 C23 C93 -3.6(5) . . . . ? K3 C13 C23 C93 121.8(4) . . . . ? N13 C13 C23 K3 60.3(2) . . . . ? P3 C13 C23 K3 -125.3(3) . . . . ? C13 C23 C33 C43 175.5(4) . . . . ? C93 C23 C33 C43 -5.3(6) . . . . ? K3 C23 C33 C43 108.9(4) . . . . ? C13 C23 C33 C83 -1.2(4) . . . . ? C93 C23 C33 C83 178.0(3) . . . . ? K3 C23 C33 C83 -67.8(2) . . . . ? C13 C23 C33 K3 66.6(2) . . . . ? C93 C23 C33 K3 -114.2(3) . . . . ? C23 C33 C43 C53 -176.8(4) . . . . ? C83 C33 C43 C53 -0.3(6) . . . . ? K3 C33 C43 C53 -73.1(5) . . . . ? C33 C43 C53 C63 -0.4(8) . . . . ? C43 C53 C63 C73 0.7(9) . . . . ? C53 C63 C73 C83 -0.3(8) . . . . ? C53 C63 C73 K3 60.4(6) . . . . ? C13 N13 C83 C73 -177.1(4) . . . . ? Cu3 N13 C83 C73 -1.1(5) . . . . ? K3 N13 C83 C73 -94.9(4) . . . . ? C13 N13 C83 C33 -0.1(4) . . . . ? Cu3 N13 C83 C33 175.9(2) . . . . ? K3 N13 C83 C33 82.0(2) . . . . ? C13 N13 C83 K3 -82.2(2) . . . . ? Cu3 N13 C83 K3 93.8(2) . . . . ? C63 C73 C83 N13 176.2(4) . . . . ? K3 C73 C83 N13 89.5(4) . . . . ? C63 C73 C83 C33 -0.5(6) . . . . ? K3 C73 C83 C33 -87.2(3) . . . . ? C63 C73 C83 K3 86.7(4) . . . . ? C43 C33 C83 N13 -176.4(3) . . . . ? C23 C33 C83 N13 0.9(4) . . . . ? K3 C33 C83 N13 -82.9(2) . . . . ? C43 C33 C83 C73 0.8(5) . . . . ? C23 C33 C83 C73 178.1(3) . . . . ? K3 C33 C83 C73 94.3(3) . . . . ? C43 C33 C83 K3 -93.5(3) . . . . ? C23 C33 C83 K3 83.8(2) . . . . ? C173 N23 C103 C113 0.8(4) . . . . ? Cu3 N23 C103 C113 167.3(2) . . . . ? C173 N23 C103 P3 176.0(2) . . . . ? Cu3 N23 C103 P3 -17.6(4) . . . . ? C193 P3 C103 N23 162.1(2) . . . . ? C13 P3 C103 N23 40.6(3) . . . . ? C283 P3 C103 N23 -77.5(3) . . . . ? C193 P3 C103 C113 -23.5(4) . . . . ? C13 P3 C103 C113 -145.1(3) . . . . ? C283 P3 C103 C113 96.9(3) . . . . ? N23 C103 C113 C123 -0.4(4) . . . . ? P3 C103 C113 C123 -175.0(3) . . . . ? N23 C103 C113 C183 178.9(4) . . . . ? P3 C103 C113 C183 4.3(6) . . . . ? C103 C113 C123 C133 -177.5(4) . . . . ? C183 C113 C123 C133 3.1(7) . . . . ? C103 C113 C123 C173 -0.2(4) . . . . ? C183 C113 C123 C173 -179.6(3) . . . . ? C113 C123 C133 C143 177.5(4) . . . . ? C173 C123 C133 C143 0.4(6) . . . . ? C123 C133 C143 C153 -1.2(6) . . . . ? C133 C143 C153 C163 1.3(7) . . . . ? C143 C153 C163 C173 -0.5(6) . . . . ? C103 N23 C173 C163 177.1(4) . . . . ? Cu3 N23 C173 C163 10.5(5) . . . . ? C103 N23 C173 C123 -0.9(4) . . . . ? Cu3 N23 C173 C123 -167.5(2) . . . . ? C153 C163 C173 N23 -178.1(4) . . . . ? C153 C163 C173 C123 -0.3(6) . . . . ? C133 C123 C173 N23 178.5(3) . . . . ? C113 C123 C173 N23 0.7(4) . . . . ? C133 C123 C173 C163 0.3(5) . . . . ? C113 C123 C173 C163 -177.5(3) . . . . ? C263 N33 C193 C203 -0.6(4) . . . . ? Cu4 N33 C193 C203 177.6(3) . . . . ? C263 N33 C193 P3 177.5(2) . . . . ? Cu4 N33 C193 P3 -4.4(4) . . . . ? C103 P3 C193 N33 118.4(3) . . . . ? C13 P3 C193 N33 -117.6(3) . . . . ? C283 P3 C193 N33 -1.0(3) . . . . ? C103 P3 C193 C203 -63.8(3) . . . . ? C13 P3 C193 C203 60.2(3) . . . . ? C283 P3 C193 C203 176.9(3) . . . . ? N33 C193 C203 C213 1.0(4) . . . . ? P3 C193 C203 C213 -177.1(3) . . . . ? N33 C193 C203 C273 -179.2(4) . . . . ? P3 C193 C203 C273 2.8(6) . . . . ? C193 C203 C213 C223 179.9(4) . . . . ? C273 C203 C213 C223 0.1(7) . . . . ? C193 C203 C213 C263 -0.9(4) . . . . ? C273 C203 C213 C263 179.3(4) . . . . ? C263 C213 C223 C233 1.1(6) . . . . ? C203 C213 C223 C233 -179.8(4) . . . . ? C213 C223 C233 C243 -0.2(7) . . . . ? C223 C233 C243 C253 -0.9(8) . . . . ? C233 C243 C253 C263 1.0(6) . . . . ? C193 N33 C263 C253 -179.1(3) . . . . ? Cu4 N33 C263 C253 2.4(5) . . . . ? C193 N33 C263 C213 -0.1(4) . . . . ? Cu4 N33 C263 C213 -178.5(2) . . . . ? C243 C253 C263 N33 178.8(4) . . . . ? C243 C253 C263 C213 -0.1(5) . . . . ? C223 C213 C263 N33 179.9(3) . . . . ? C203 C213 C263 N33 0.6(4) . . . . ? C223 C213 C263 C253 -1.0(5) . . . . ? C203 C213 C263 C253 179.7(3) . . . . ? C84 N14 C14 C24 -0.1(4) . . . . ? Cu3 N14 C14 C24 -178.3(3) 2_666 . . . ? C84 N14 C14 P4 -176.0(2) . . . . ? Cu3 N14 C14 P4 5.8(5) 2_666 . . . ? C104 P4 C14 N14 110.1(3) . . . . ? C194 P4 C14 N14 -126.1(3) . . . . ? C284 P4 C14 N14 -8.3(4) . . . . ? C104 P4 C14 C24 -65.3(4) . . . . ? C194 P4 C14 C24 58.5(4) . . . . ? C284 P4 C14 C24 176.3(3) . . . . ? N14 C14 C24 C34 0.4(4) . . . . ? P4 C14 C24 C34 176.1(3) . . . . ? N14 C14 C24 C94 -176.8(5) . . . . ? P4 C14 C24 C94 -1.1(7) . . . . ? C14 C24 C34 C44 -179.3(4) . . . . ? C94 C24 C34 C44 -2.0(8) . . . . ? C14 C24 C34 C84 -0.4(4) . . . . ? C94 C24 C34 C84 176.8(5) . . . . ? C24 C34 C44 C54 178.4(5) . . . . ? C84 C34 C44 C54 -0.4(6) . . . . ? C34 C44 C54 C64 -0.4(7) . . . . ? C44 C54 C64 C74 1.3(7) . . . . ? C54 C64 C74 C84 -1.4(6) . . . . ? C14 N14 C84 C74 178.9(3) . . . . ? Cu3 N14 C84 C74 -2.5(4) 2_666 . . . ? C14 N14 C84 C34 -0.2(4) . . . . ? Cu3 N14 C84 C34 178.4(2) 2_666 . . . ? C64 C74 C84 N14 -178.4(3) . . . . ? C64 C74 C84 C34 0.6(5) . . . . ? C44 C34 C84 N14 179.4(3) . . . . ? C24 C34 C84 N14 0.4(4) . . . . ? C44 C34 C84 C74 0.3(5) . . . . ? C24 C34 C84 C74 -178.8(3) . . . . ? C174 N24 C104 C114 0.5(4) . . . . ? Cu4 N24 C104 C114 166.3(2) . . . . ? C174 N24 C104 P4 176.5(2) . . . . ? Cu4 N24 C104 P4 -17.7(4) . . . . ? C14 P4 C104 N24 166.5(2) . . . . ? C194 P4 C104 N24 43.8(3) . . . . ? C284 P4 C104 N24 -74.9(3) . . . . ? C14 P4 C104 C114 -18.2(4) . . . . ? C194 P4 C104 C114 -140.9(3) . . . . ? C284 P4 C104 C114 100.4(4) . . . . ? N24 C104 C114 C124 -0.3(4) . . . . ? P4 C104 C114 C124 -175.9(3) . . . . ? N24 C104 C114 C184 178.2(4) . . . . ? P4 C104 C114 C184 2.6(7) . . . . ? C104 C114 C124 C134 -178.9(4) . . . . ? C184 C114 C124 C134 2.5(8) . . . . ? C104 C114 C124 C174 0.1(4) . . . . ? C184 C114 C124 C174 -178.6(4) . . . . ? C114 C124 C134 C144 178.6(5) . . . . ? C174 C124 C134 C144 -0.3(6) . . . . ? C124 C134 C144 C154 -1.0(7) . . . . ? C134 C144 C154 C164 1.2(7) . . . . ? C144 C154 C164 C174 -0.1(6) . . . . ? C104 N24 C174 C164 177.4(3) . . . . ? Cu4 N24 C174 C164 11.4(5) . . . . ? C104 N24 C174 C124 -0.4(4) . . . . ? Cu4 N24 C174 C124 -166.4(2) . . . . ? C154 C164 C174 N24 -178.8(3) . . . . ? C154 C164 C174 C124 -1.2(5) . . . . ? C134 C124 C174 N24 179.3(3) . . . . ? C114 C124 C174 N24 0.2(4) . . . . ? C134 C124 C174 C164 1.3(5) . . . . ? C114 C124 C174 C164 -177.8(3) . . . . ? C264 N34 C194 C204 -1.6(4) . . . . ? Cu4 N34 C194 C204 171.2(3) . . . . ? C264 N34 C194 P4 -176.9(2) . . . . ? Cu4 N34 C194 P4 -4.0(4) . . . . ? C14 P4 C194 N34 -154.8(3) . . . . ? C104 P4 C194 N34 -32.3(3) . . . . ? C284 P4 C194 N34 86.8(3) . . . . ? C14 P4 C194 C204 30.8(4) . . . . ? C104 P4 C194 C204 153.3(4) . . . . ? C284 P4 C194 C204 -87.6(4) . . . . ? N34 C194 C204 C214 1.0(5) . . . . ? P4 C194 C204 C214 175.7(3) . . . . ? N34 C194 C204 C274 -179.7(5) . . . . ? P4 C194 C204 C274 -4.9(8) . . . . ? C194 C204 C214 C224 -177.0(5) . . . . ? C274 C204 C214 C224 3.6(9) . . . . ? C194 C204 C214 C264 0.1(5) . . . . ? C274 C204 C214 C264 -179.3(5) . . . . ? C194 C204 C214 K4 -81.3(4) . . . . ? C274 C204 C214 K4 99.3(5) . . . . ? C204 C214 C224 C234 177.4(5) . . . . ? C264 C214 C224 C234 0.6(8) . . . . ? K4 C214 C224 C234 70.3(5) . . . . ? C204 C214 C224 K4 107.1(6) . . . . ? C264 C214 C224 K4 -69.6(4) . . . . ? C214 C224 C234 C244 0.5(8) . . . . ? K4 C224 C234 C244 65.0(5) . . . . ? C214 C224 C234 K4 -64.5(4) . . . . ? C224 C234 C244 C254 -0.6(8) . . . . ? K4 C234 C244 C254 61.3(4) . . . . ? C224 C234 C244 K4 -62.0(5) . . . . ? C234 C244 C254 C264 -0.4(7) . . . . ? K4 C244 C254 C264 62.0(3) . . . . ? C234 C244 C254 K4 -62.4(4) . . . . ? C194 N34 C264 C254 179.6(4) . . . . ? Cu4 N34 C264 C254 6.7(5) . . . . ? C194 N34 C264 C214 1.7(4) . . . . ? Cu4 N34 C264 C214 -171.1(3) . . . . ? C194 N34 C264 K4 83.1(2) . . . . ? Cu4 N34 C264 K4 -89.7(3) . . . . ? C244 C254 C264 N34 -176.2(4) . . . . ? K4 C254 C264 N34 -108.3(4) . . . . ? C244 C254 C264 C214 1.5(6) . . . . ? K4 C254 C264 C214 69.5(3) . . . . ? C244 C254 C264 K4 -67.9(4) . . . . ? C204 C214 C264 N34 -1.2(5) . . . . ? C224 C214 C264 N34 176.4(4) . . . . ? K4 C214 C264 N34 104.4(3) . . . . ? C204 C214 C264 C254 -179.2(4) . . . . ? C224 C214 C264 C254 -1.7(6) . . . . ? K4 C214 C264 C254 -73.7(3) . . . . ? C204 C214 C264 K4 -105.5(3) . . . . ? C224 C214 C264 K4 72.1(4) . . . . ? C57 N17 C17 C27 0.1(2) . . . . ? K3 N17 C17 C27 178.01(19) . . . . ? N17 C17 C27 C37 0.4(2) . . . . ? C17 C27 C37 C47 -1.0(4) . . . . ? C27 C37 C47 C57 1.2(5) . . . . ? C17 N17 C57 C47 0.1(5) . . . . ? K3 N17 C57 C47 -177.8(3) . . . . ? C37 C47 C57 N17 -0.7(6) . . . . ? C107 N27 C67 C77 0.3(3) . . . . ? K3 N27 C67 C77 172.8(3) . . . . ? C107 N27 C67 K3 -172.5(4) . . . . ? N27 C67 C77 C87 -0.4(3) . . . . ? C67 C77 C87 C97 1.3(6) . . . . ? C77 C87 C97 C107 -2.2(8) . . . . ? C67 N27 C107 C97 -1.2(6) . . . . ? K3 N27 C107 C97 -170.6(4) . . . . ? C87 C97 C107 N27 2.2(8) . . . . ? C15E N3E C11E C12E 0.1(3) . . . . ? K3 N3E C11E C12E 176.8(10) . . . . ? C15E N3E C11E K3 -176.7(11) . . . . ? N3E C11E C12E C13E 0.2(3) . . . . ? C11E C12E C13E C14E -0.4(7) . . . . ? C12E C13E C14E C15E 0.5(10) . . . . ? C11E N3E C15E C14E -0.1(8) . . . . ? K3 N3E C15E C14E -175.4(15) . . . . ? C13E C14E C15E N3E -0.2(10) . . . . ? C15F N3F C11F C12F 0.2(3) . . . . ? K3 N3F C11F C12F -175.1(5) . . . . ? N3F C11F C12F C13F 0.3(3) . . . . ? C11F C12F C13F C14F -0.9(7) . . . . ? C12F C13F C14F C15F 0.8(9) . . . . ? C11F N3F C15F C14F -0.3(7) . . . . ? K3 N3F C15F C14F 174.0(7) . . . . ? C13F C14F C15F N3F -0.2(9) . . . . ? C58 N18 C18 C28 0.2(3) . . . . ? K4 N18 C18 C28 143.0(3) . . . . ? N18 C18 C28 C38 -0.2(3) . . . . ? C18 C28 C38 C48 0.9(5) . . . . ? C28 C38 C48 C58 -1.5(7) . . . . ? C18 N18 C58 C48 -0.9(5) . . . . ? K4 N18 C58 C48 -147.4(4) . . . . ? C18 N18 C58 K4 146.5(3) . . . . ? C38 C48 C58 N18 1.5(7) . . . . ? C38 C48 C58 K4 -61.8(10) . . . . ? C108 N28 C68 C78 -0.3(3) . . . . ? K4 N28 C68 C78 178.8(3) . . . . ? N28 C68 C78 C88 -0.2(3) . . . . ? C68 C78 C88 C98 0.3(6) . . . . ? C78 C88 C98 C108 0.1(7) . . . . ? C68 N28 C108 C98 0.8(6) . . . . ? K4 N28 C108 C98 -178.6(4) . . . . ? C88 C98 C108 N28 -0.7(8) . . . . ? C158 N38 C118 C128 -0.1(3) . . . . ? K4 N38 C118 C128 152.7(3) . . . . ? N38 C118 C128 C138 -0.2(3) . . . . ? C118 C128 C138 C148 0.4(6) . . . . ? C128 C138 C148 C158 -0.3(7) . . . . ? C118 N38 C158 C148 0.3(6) . . . . ? K4 N38 C158 C148 -156.0(4) . . . . ? C118 N38 C158 K4 156.2(4) . . . . ? C138 C148 C158 N38 -0.1(7) . . . . ? C138 C148 C158 K4 -55.7(15) . . . . ? C5G N1G C1G C2G 0.2(3) . . . . ? N1G C1G C2G C3G -0.1(3) . . . . ? C1G C2G C3G C4G 0.5(7) . . . . ? C2G C3G C4G C5G -0.8(9) . . . . ? C1G N1G C5G C4G -0.6(7) . . . . ? C3G C4G C5G N1G 0.9(10) . . . . ? C5H N1H C1H C2H 0.2(3) . . . . ? N1H C1H C2H C3H 0.2(3) . . . . ? C1H C2H C3H C4H -0.4(7) . . . . ? C2H C3H C4H C5H 0.3(9) . . . . ? C1H N1H C5H C4H -0.4(7) . . . . ? C3H C4H C5H N1H 0.1(9) . . . . ? C10G N2G C6G C7G 0.1(3) . . . . ? N2G C6G C7G C8G 0.5(3) . . . . ? C6G C7G C8G C9G -1.2(7) . . . . ? C7G C8G C9G C10G 1.4(9) . . . . ? C6G N2G C10G C9G 0.1(7) . . . . ? C8G C9G C10G N2G -0.8(10) . . . . ? C10H N2H C6H C7H -0.1(3) . . . . ? N2H C6H C7H C8H -0.4(3) . . . . ? C6H C7H C8H C9H 1.1(7) . . . . ? C7H C8H C9H C10H -1.1(10) . . . . ? C6H N2H C10H C9H 0.1(7) . . . . ? C8H C9H C10H N2H 0.5(10) . . . . ? C15G N3G C11G C12G 0.4(3) . . . . ? N3G C11G C12G C13G 0.1(3) . . . . ? C11G C12G C13G C14G 0.2(7) . . . . ? C12G C13G C14G C15G -1.0(9) . . . . ? C11G N3G C15G C14G -1.3(7) . . . . ? C13G C14G C15G N3G 1.6(9) . . . . ? C15H N3H C11H C12H -0.2(3) . . . . ? N3H C11H C12H C13H 0.2(3) . . . . ? N3H C11H C12H C13H -164.9(17) . . . 2_665 ? C11H C12H C13H C14H -0.7(7) . . . . ? C13H C12H C13H C14H 172.0(10) 2_665 . . . ? C11H C12H C13H C12H -172.7(8) . . . 2_665 ? C13H C12H C13H C12H -0.001(1) 2_665 . . 2_665 ? C12H C13H C14H C15H 1.1(9) . . . . ? C12H C13H C14H C15H 165.3(16) 2_665 . . . ? C11H N3H C15H C14H 0.6(7) . . . . ? C13H C14H C15H N3H -1.1(10) . . . . ?